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_A 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 0.000 176.090 176.300 -0.350 0.000 1.140 1 M CA 0.000 55.058 55.300 -0.403 0.000 0.988 1 M CB 0.000 32.228 32.600 -0.620 0.000 1.302 2 L N 5.700 126.735 121.223 -0.313 0.000 2.349 2 L HA 0.746 5.083 4.340 -0.006 0.000 0.278 2 L C -2.085 174.624 176.870 -0.268 0.000 0.996 2 L CA -0.353 54.339 54.840 -0.247 0.000 0.825 2 L CB 1.672 43.652 42.059 -0.132 0.000 1.243 2 L HN 0.706 nan 8.230 nan 0.000 0.412 3 L N 4.722 125.790 121.223 -0.258 0.000 2.341 3 L HA 0.801 5.138 4.340 -0.006 0.000 0.278 3 L C -0.149 176.599 176.870 -0.202 0.000 1.005 3 L CA -0.523 54.220 54.840 -0.162 0.000 0.818 3 L CB 1.680 43.739 42.059 0.001 0.000 1.259 3 L HN 0.744 nan 8.230 nan 0.000 0.418 4 A N 2.341 125.033 122.820 -0.212 0.000 2.249 4 A HA 0.539 4.856 4.320 -0.006 0.000 0.314 4 A C -1.068 176.468 177.584 -0.080 0.000 1.290 4 A CA -0.269 51.623 52.037 -0.242 0.000 0.893 4 A CB -0.135 18.665 19.000 -0.334 0.000 1.165 4 A HN 0.703 nan 8.150 nan 0.000 0.530 5 H N 3.594 122.537 119.070 -0.212 0.000 2.685 5 H HA 0.583 5.135 4.556 -0.006 0.000 0.307 5 H C -0.557 174.721 175.328 -0.084 0.000 1.017 5 H CA -1.128 54.868 56.048 -0.086 0.000 1.237 5 H CB 0.315 30.092 29.762 0.025 0.000 1.409 5 H HN 0.685 nan 8.280 nan 0.000 0.488 6 I N 1.138 121.749 120.570 0.068 0.000 2.982 6 I HA 0.775 4.941 4.170 -0.006 0.000 0.312 6 I C -0.537 175.582 176.117 0.004 0.000 1.041 6 I CA -0.940 60.327 61.300 -0.056 0.000 1.053 6 I CB 2.137 40.121 38.000 -0.027 0.000 1.248 6 I HN 0.457 nan 8.210 nan 0.000 0.471 7 S N 0.764 116.431 115.700 -0.055 0.000 2.570 7 S HA 0.292 4.759 4.470 -0.006 0.000 0.270 7 S C -1.204 173.359 174.600 -0.063 0.000 1.149 7 S CA -0.436 57.763 58.200 -0.001 0.000 0.837 7 S CB 1.138 64.317 63.200 -0.035 0.000 1.124 7 S HN 0.947 nan 8.310 nan 0.000 0.465 8 D N 1.543 121.937 120.400 -0.010 0.000 2.737 8 D HA -0.126 4.510 4.640 -0.006 0.000 0.238 8 D C 1.071 177.392 176.300 0.035 0.000 1.157 8 D CA 1.197 55.186 54.000 -0.017 0.000 0.694 8 D CB -1.048 39.511 40.800 -0.401 0.000 1.021 8 D HN 0.775 nan 8.370 nan 0.000 0.420 9 T N -3.459 111.069 114.554 -0.043 0.000 2.904 9 T HA -0.174 4.172 4.350 -0.006 0.000 0.267 9 T C 0.984 175.536 174.700 -0.247 0.000 1.059 9 T CA 0.896 62.861 62.100 -0.224 0.000 1.137 9 T CB -0.039 68.627 68.868 -0.336 0.000 0.879 9 T HN 0.557 nan 8.240 nan 0.000 0.467 10 H N 0.898 119.844 119.070 -0.207 0.000 2.692 10 H HA -0.122 4.430 4.556 -0.006 0.000 0.316 10 H C -0.753 174.440 175.328 -0.224 0.000 1.176 10 H CA 0.407 56.352 56.048 -0.171 0.000 1.142 10 H CB -2.166 27.530 29.762 -0.110 0.000 1.475 10 H HN 0.468 nan 8.280 nan 0.000 0.423 11 F N 0.607 120.501 119.950 -0.093 0.000 2.602 11 F HA 0.032 4.555 4.527 -0.005 0.000 0.367 11 F C 1.670 177.379 175.800 -0.152 0.000 1.126 11 F CA 0.773 58.699 58.000 -0.123 0.000 1.321 11 F CB 0.486 39.394 39.000 -0.153 0.000 1.094 11 F HN 0.049 nan 8.300 nan 0.000 0.594 12 R N 0.783 121.319 120.500 0.061 0.000 2.893 12 R HA 0.461 4.798 4.340 -0.006 0.000 0.245 12 R C -0.209 176.086 176.300 -0.008 0.000 1.192 12 R CA -0.733 55.355 56.100 -0.020 0.000 1.077 12 R CB 1.530 31.788 30.300 -0.070 0.000 1.253 12 R HN 0.729 nan 8.270 nan 0.000 0.505 13 S N -0.117 115.562 115.700 -0.036 0.000 2.617 13 S HA 0.146 4.612 4.470 -0.006 0.000 0.259 13 S C 1.246 175.834 174.600 -0.020 0.000 1.301 13 S CA -0.528 57.649 58.200 -0.039 0.000 0.984 13 S CB 1.105 64.282 63.200 -0.038 0.000 0.954 13 S HN 0.620 nan 8.310 nan 0.000 0.572 14 R N 0.652 121.139 120.500 -0.022 0.000 2.094 14 R HA -0.097 4.239 4.340 -0.006 0.000 0.239 14 R C 2.456 178.754 176.300 -0.004 0.000 1.137 14 R CA 1.905 57.998 56.100 -0.011 0.000 0.943 14 R CB -1.302 28.990 30.300 -0.013 0.000 0.850 14 R HN 0.888 nan 8.270 nan 0.000 0.433 15 G N 0.369 109.166 108.800 -0.004 0.000 2.448 15 G HA2 -0.152 3.805 3.960 -0.006 0.000 0.219 15 G HA3 -0.152 3.805 3.960 -0.006 0.000 0.219 15 G C 0.148 175.048 174.900 -0.001 0.000 1.127 15 G CA 0.526 45.626 45.100 0.000 0.000 0.766 15 G HN 0.280 nan 8.290 nan 0.000 0.552 16 E N -0.006 120.189 120.200 -0.009 0.000 2.232 16 E HA 0.549 4.895 4.350 -0.006 0.000 0.265 16 E C -0.469 176.109 176.600 -0.037 0.000 1.001 16 E CA -0.364 56.025 56.400 -0.017 0.000 0.870 16 E CB 1.501 31.187 29.700 -0.023 0.000 1.175 16 E HN 0.155 nan 8.360 nan 0.000 0.407 17 K N 0.509 120.877 120.400 -0.054 0.000 2.328 17 K HA 0.416 4.732 4.320 -0.006 0.000 0.246 17 K C -0.142 176.335 176.600 -0.205 0.000 0.955 17 K CA -0.916 55.304 56.287 -0.112 0.000 0.817 17 K CB 1.970 34.426 32.500 -0.073 0.000 1.208 17 K HN 0.274 nan 8.250 nan 0.000 0.432 18 L N 4.165 125.164 121.223 -0.374 0.000 2.559 18 L HA -0.066 4.270 4.340 -0.006 0.000 0.274 18 L C -0.160 176.309 176.870 -0.668 0.000 1.205 18 L CA 0.801 55.227 54.840 -0.691 0.000 0.907 18 L CB -0.362 41.081 42.059 -1.027 0.000 1.153 18 L HN 0.791 nan 8.230 nan 0.000 0.490 19 Y N 2.434 122.595 120.300 -0.231 0.000 4.705 19 Y HA -0.333 4.214 4.550 -0.006 0.000 0.226 19 Y C 1.544 177.497 175.900 0.089 0.000 1.039 19 Y CA 0.298 58.343 58.100 -0.092 0.000 1.968 19 Y CB -1.999 36.381 38.460 -0.133 0.000 1.614 19 Y HN 0.935 nan 8.280 nan 0.000 0.619 20 G N -0.508 108.361 108.800 0.116 0.000 2.199 20 G HA2 -0.391 3.566 3.960 -0.006 0.000 0.254 20 G HA3 -0.391 3.566 3.960 -0.006 0.000 0.254 20 G C 0.272 175.321 174.900 0.248 0.000 0.982 20 G CA 0.606 45.813 45.100 0.177 0.000 0.632 20 G HN 1.034 nan 8.290 nan 0.000 0.529 21 F N -1.343 118.634 119.950 0.046 0.000 2.964 21 F HA 0.577 5.100 4.527 -0.006 0.000 0.371 21 F C 0.310 176.126 175.800 0.027 0.000 1.026 21 F CA -1.227 56.800 58.000 0.046 0.000 1.106 21 F CB 0.279 39.323 39.000 0.074 0.000 1.135 21 F HN 0.075 nan 8.300 nan 0.000 0.557 22 I N 3.109 123.338 120.570 -0.568 0.000 2.304 22 I HA 0.185 4.351 4.170 -0.006 0.000 0.291 22 I C -0.269 175.695 176.117 -0.255 0.000 1.018 22 I CA -0.403 60.646 61.300 -0.418 0.000 1.260 22 I CB 0.766 38.418 38.000 -0.580 0.000 1.390 22 I HN -0.000 nan 8.210 nan 0.000 0.475 23 D N 6.776 127.102 120.400 -0.123 0.000 2.619 23 D HA 0.065 4.702 4.640 -0.006 0.000 0.224 23 D C 1.325 177.568 176.300 -0.094 0.000 1.133 23 D CA -0.180 53.770 54.000 -0.083 0.000 1.017 23 D CB 0.595 41.382 40.800 -0.023 0.000 1.077 23 D HN 0.411 nan 8.370 nan 0.000 0.503 24 V N 1.170 120.990 119.914 -0.156 0.000 2.332 24 V HA -0.268 3.848 4.120 -0.006 0.000 0.248 24 V C 1.897 177.902 176.094 -0.149 0.000 1.055 24 V CA 1.243 63.433 62.300 -0.183 0.000 1.038 24 V CB -0.602 31.067 31.823 -0.256 0.000 0.651 24 V HN 0.258 nan 8.190 nan 0.000 0.450 25 N N 1.793 120.465 118.700 -0.046 0.000 2.058 25 N HA -0.104 4.633 4.740 -0.006 0.000 0.191 25 N C 2.031 177.584 175.510 0.072 0.000 1.037 25 N CA 2.231 55.337 53.050 0.093 0.000 0.848 25 N CB -0.879 37.683 38.487 0.125 0.000 1.021 25 N HN 0.616 nan 8.380 nan 0.000 0.422 26 A N 1.132 123.971 122.820 0.030 0.000 1.865 26 A HA -0.029 4.288 4.320 -0.006 0.000 0.217 26 A C 2.405 180.007 177.584 0.030 0.000 1.191 26 A CA 2.319 54.376 52.037 0.033 0.000 0.623 26 A CB -1.089 17.925 19.000 0.024 0.000 0.826 26 A HN 0.340 nan 8.150 nan 0.000 0.444 27 A N 0.208 123.028 122.820 0.000 0.000 1.883 27 A HA -0.258 4.059 4.320 -0.006 0.000 0.217 27 A C 1.896 179.473 177.584 -0.011 0.000 1.186 27 A CA 1.995 54.031 52.037 -0.002 0.000 0.624 27 A CB -0.972 18.011 19.000 -0.029 0.000 0.822 27 A HN 0.715 nan 8.150 nan 0.000 0.444 28 N N 0.022 118.688 118.700 -0.056 0.000 2.166 28 N HA -0.023 4.713 4.740 -0.006 0.000 0.186 28 N C 1.864 177.428 175.510 0.088 0.000 1.019 28 N CA 1.136 54.165 53.050 -0.036 0.000 0.856 28 N CB -0.265 38.087 38.487 -0.224 0.000 0.993 28 N HN 0.508 nan 8.380 nan 0.000 0.426 29 A N 0.919 123.806 122.820 0.112 0.000 1.933 29 A HA -0.215 4.101 4.320 -0.006 0.000 0.218 29 A C 1.962 179.593 177.584 0.079 0.000 1.175 29 A CA 1.625 53.725 52.037 0.105 0.000 0.628 29 A CB -0.498 18.554 19.000 0.088 0.000 0.814 29 A HN 0.267 nan 8.150 nan 0.000 0.444 30 D N 0.033 120.477 120.400 0.073 0.000 2.084 30 D HA -0.126 4.510 4.640 -0.006 0.000 0.194 30 D C 1.994 178.342 176.300 0.081 0.000 0.990 30 D CA 1.763 55.816 54.000 0.089 0.000 0.826 30 D CB -0.412 40.461 40.800 0.120 0.000 0.971 30 D HN 0.145 nan 8.370 nan 0.000 0.453 31 V N 0.539 120.486 119.914 0.055 0.000 2.250 31 V HA -0.285 3.832 4.120 -0.006 0.000 0.250 31 V C 2.878 179.003 176.094 0.052 0.000 1.060 31 V CA 1.692 64.014 62.300 0.037 0.000 1.030 31 V CB -0.678 31.150 31.823 0.008 0.000 0.643 31 V HN 0.119 nan 8.190 nan 0.000 0.445 32 V N -0.579 119.378 119.914 0.071 0.000 2.255 32 V HA -0.295 3.822 4.120 -0.006 0.000 0.247 32 V C 2.593 178.737 176.094 0.082 0.000 1.051 32 V CA 2.566 64.916 62.300 0.085 0.000 1.018 32 V CB -0.745 31.136 31.823 0.096 0.000 0.641 32 V HN 0.550 nan 8.190 nan 0.000 0.445 33 S N -1.408 114.335 115.700 0.071 0.000 2.399 33 S HA -0.275 4.192 4.470 -0.006 0.000 0.231 33 S C 1.979 176.621 174.600 0.071 0.000 1.022 33 S CA 1.795 60.032 58.200 0.062 0.000 0.983 33 S CB -0.251 62.980 63.200 0.051 0.000 0.803 33 S HN 0.658 nan 8.310 nan 0.000 0.480 34 Q N 0.574 120.421 119.800 0.078 0.000 2.020 34 Q HA -0.057 4.279 4.340 -0.006 0.000 0.202 34 Q C 2.079 178.120 176.000 0.068 0.000 0.982 34 Q CA 1.335 57.188 55.803 0.082 0.000 0.838 34 Q CB -0.179 28.609 28.738 0.084 0.000 0.899 34 Q HN 0.466 nan 8.270 nan 0.000 0.423 35 L N 1.112 122.367 121.223 0.053 0.000 1.989 35 L HA -0.218 4.119 4.340 -0.006 0.000 0.211 35 L C 1.736 178.712 176.870 0.176 0.000 1.071 35 L CA 1.518 56.379 54.840 0.034 0.000 0.749 35 L CB -0.699 41.363 42.059 0.005 0.000 0.890 35 L HN 0.460 nan 8.230 nan 0.000 0.431 36 N N 0.116 118.954 118.700 0.229 0.000 2.434 36 N HA -0.011 4.726 4.740 -0.006 0.000 0.196 36 N C 0.840 176.416 175.510 0.111 0.000 1.183 36 N CA 0.812 54.007 53.050 0.240 0.000 0.849 36 N CB 0.035 38.564 38.487 0.071 0.000 0.992 36 N HN 0.187 nan 8.380 nan 0.000 0.460 37 A N -0.105 122.774 122.820 0.098 0.000 2.348 37 A HA 0.325 4.641 4.320 -0.006 0.000 0.224 37 A C 0.514 178.140 177.584 0.071 0.000 1.227 37 A CA -0.486 51.590 52.037 0.066 0.000 0.885 37 A CB -0.092 18.939 19.000 0.051 0.000 0.933 37 A HN 0.258 nan 8.150 nan 0.000 0.506 38 L N 0.238 121.514 121.223 0.087 0.000 2.490 38 L HA 0.094 4.430 4.340 -0.006 0.000 0.274 38 L C 1.701 178.615 176.870 0.074 0.000 1.201 38 L CA -0.628 54.256 54.840 0.073 0.000 0.869 38 L CB 0.350 42.428 42.059 0.032 0.000 1.123 38 L HN 0.242 nan 8.230 nan 0.000 0.484 39 R N 1.254 121.793 120.500 0.065 0.000 2.070 39 R HA -0.070 4.267 4.340 -0.006 0.000 0.233 39 R C 0.102 176.435 176.300 0.055 0.000 1.137 39 R CA 1.270 57.402 56.100 0.053 0.000 0.945 39 R CB -0.091 30.237 30.300 0.047 0.000 0.845 39 R HN 0.589 nan 8.270 nan 0.000 0.430 40 E N 1.456 121.690 120.200 0.057 0.000 2.044 40 E HA 0.145 4.492 4.350 -0.006 0.000 0.282 40 E C -0.684 175.944 176.600 0.047 0.000 1.031 40 E CA -0.224 56.207 56.400 0.051 0.000 0.824 40 E CB 0.940 30.670 29.700 0.050 0.000 1.076 40 E HN 0.108 nan 8.360 nan 0.000 0.395 41 R N 4.231 124.774 120.500 0.071 0.000 2.265 41 R HA 0.244 4.580 4.340 -0.006 0.000 0.314 41 R C -2.052 174.284 176.300 0.060 0.000 1.053 41 R CA -1.811 54.364 56.100 0.125 0.000 0.931 41 R CB 0.283 30.716 30.300 0.221 0.000 1.024 41 R HN 0.351 nan 8.270 nan 0.000 0.457 42 P HA -0.006 nan 4.420 nan 0.000 0.272 42 P C -0.402 176.887 177.300 -0.019 0.000 1.240 42 P CA -0.215 62.787 63.100 -0.163 0.000 0.791 42 P CB 0.828 32.296 31.700 -0.387 0.000 0.978 43 D N -0.530 119.861 120.400 -0.014 0.000 2.289 43 D HA 0.172 4.809 4.640 -0.006 0.000 0.207 43 D C 0.711 177.118 176.300 0.180 0.000 0.966 43 D CA 1.013 55.087 54.000 0.124 0.000 0.868 43 D CB 0.426 41.309 40.800 0.139 0.000 0.943 43 D HN 0.492 nan 8.370 nan 0.000 0.514 44 A N -0.298 122.563 122.820 0.068 0.000 2.601 44 A HA 0.526 4.843 4.320 -0.006 0.000 0.291 44 A C -1.544 176.006 177.584 -0.057 0.000 1.075 44 A CA -0.577 51.512 52.037 0.087 0.000 0.671 44 A CB 1.468 20.646 19.000 0.298 0.000 1.277 44 A HN -0.118 nan 8.150 nan 0.000 0.417 45 V N 0.861 120.742 119.914 -0.055 0.000 2.487 45 V HA 0.533 4.650 4.120 -0.006 0.000 0.298 45 V C -0.401 175.690 176.094 -0.005 0.000 1.028 45 V CA -0.570 61.683 62.300 -0.080 0.000 0.860 45 V CB 1.503 33.263 31.823 -0.104 0.000 0.991 45 V HN 0.726 nan 8.190 nan 0.000 0.427 46 V N 5.461 125.387 119.914 0.019 0.000 2.472 46 V HA 0.507 4.624 4.120 -0.006 0.000 0.290 46 V C -0.221 175.960 176.094 0.146 0.000 1.037 46 V CA -0.478 61.825 62.300 0.006 0.000 0.908 46 V CB 1.900 33.542 31.823 -0.302 0.000 0.985 46 V HN 0.615 nan 8.190 nan 0.000 0.454 47 V N 3.876 123.879 119.914 0.149 0.000 2.357 47 V HA 0.246 4.362 4.120 -0.006 0.000 0.281 47 V C 0.638 176.898 176.094 0.277 0.000 1.015 47 V CA -0.133 62.296 62.300 0.215 0.000 0.827 47 V CB 1.486 33.407 31.823 0.162 0.000 1.018 47 V HN 0.987 nan 8.190 nan 0.000 0.432 48 S N 1.925 117.852 115.700 0.378 0.000 2.660 48 S HA 0.284 4.750 4.470 -0.006 0.000 0.227 48 S C 0.824 175.653 174.600 0.381 0.000 0.948 48 S CA 0.122 58.576 58.200 0.424 0.000 0.948 48 S CB 0.345 63.901 63.200 0.593 0.000 0.779 48 S HN 0.850 nan 8.310 nan 0.000 0.487 49 G N 0.355 109.317 108.800 0.270 0.000 2.557 49 G HA2 0.414 4.370 3.960 -0.006 0.000 0.302 49 G HA3 0.414 4.370 3.960 -0.006 0.000 0.302 49 G C -0.985 173.908 174.900 -0.012 0.000 1.311 49 G CA -0.787 44.428 45.100 0.192 0.000 1.030 49 G HN 0.288 nan 8.290 nan 0.000 0.509 50 D N 0.465 120.791 120.400 -0.124 0.000 2.402 50 D HA 0.120 4.756 4.640 -0.006 0.000 0.235 50 D C 1.171 177.354 176.300 -0.195 0.000 1.226 50 D CA -0.201 53.641 54.000 -0.264 0.000 0.918 50 D CB 1.581 42.088 40.800 -0.487 0.000 1.043 50 D HN 0.068 nan 8.370 nan 0.000 0.506 51 I N 1.923 122.521 120.570 0.047 0.000 2.208 51 I HA -0.220 3.946 4.170 -0.006 0.000 0.245 51 I C 1.211 177.366 176.117 0.064 0.000 1.097 51 I CA 1.152 62.538 61.300 0.142 0.000 1.363 51 I CB -0.079 38.088 38.000 0.279 0.000 1.051 51 I HN 0.267 nan 8.210 nan 0.000 0.413 52 V N -2.882 116.965 119.914 -0.112 0.000 3.019 52 V HA 0.488 4.605 4.120 -0.006 0.000 0.317 52 V C 0.624 176.607 176.094 -0.185 0.000 1.094 52 V CA -0.748 61.430 62.300 -0.205 0.000 1.000 52 V CB 1.583 33.064 31.823 -0.570 0.000 1.060 52 V HN 0.070 nan 8.190 nan 0.000 0.443 53 N N 0.527 119.171 118.700 -0.093 0.000 2.336 53 N HA 0.034 4.770 4.740 -0.006 0.000 0.177 53 N C 1.089 176.707 175.510 0.180 0.000 1.018 53 N CA 1.937 55.021 53.050 0.057 0.000 0.878 53 N CB 0.043 38.563 38.487 0.055 0.000 0.997 53 N HN 0.809 nan 8.380 nan 0.000 0.433 54 C N -0.844 118.487 119.300 0.052 0.000 3.183 54 C HA 0.549 5.006 4.460 -0.006 0.000 0.285 54 C C 1.143 176.158 174.990 0.042 0.000 1.313 54 C CA -0.066 58.989 59.018 0.061 0.000 1.711 54 C CB -0.532 27.227 27.740 0.031 0.000 2.135 54 C HN 0.609 nan 8.230 nan 0.000 0.651 55 G N 2.010 110.819 108.800 0.015 0.000 2.221 55 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.265 55 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.265 55 G C -0.110 174.867 174.900 0.128 0.000 1.041 55 G CA -0.074 45.090 45.100 0.106 0.000 0.807 55 G HN 0.627 nan 8.290 nan 0.000 0.502 56 R N -0.127 120.379 120.500 0.009 0.000 2.540 56 R HA 0.430 4.766 4.340 -0.006 0.000 0.287 56 R C -1.053 175.265 176.300 0.029 0.000 0.980 56 R CA -1.696 54.421 56.100 0.028 0.000 0.966 56 R CB 1.588 31.880 30.300 -0.014 0.000 1.106 56 R HN 0.048 nan 8.270 nan 0.000 0.480 57 P HA -0.230 nan 4.420 nan 0.000 0.215 57 P C 0.585 177.748 177.300 -0.228 0.000 1.153 57 P CA 1.464 64.516 63.100 -0.081 0.000 0.853 57 P CB 0.229 31.965 31.700 0.060 0.000 0.788 58 E N 0.998 121.132 120.200 -0.110 0.000 2.204 58 E HA -0.188 4.159 4.350 -0.006 0.000 0.194 58 E C 1.683 178.189 176.600 -0.158 0.000 0.989 58 E CA 1.075 57.409 56.400 -0.110 0.000 0.824 58 E CB -0.907 28.763 29.700 -0.049 0.000 0.756 58 E HN 0.404 nan 8.360 nan 0.000 0.477 59 E N 0.159 120.243 120.200 -0.193 0.000 2.072 59 E HA -0.130 4.216 4.350 -0.006 0.000 0.191 59 E C 1.831 178.204 176.600 -0.378 0.000 0.985 59 E CA 1.010 57.260 56.400 -0.251 0.000 0.801 59 E CB -0.309 29.222 29.700 -0.282 0.000 0.750 59 E HN 0.278 nan 8.360 nan 0.000 0.452 60 Y N 1.530 121.606 120.300 -0.373 0.000 2.274 60 Y HA -0.202 4.345 4.550 -0.006 0.000 0.290 60 Y C 2.369 177.965 175.900 -0.506 0.000 1.145 60 Y CA 1.220 59.009 58.100 -0.518 0.000 1.203 60 Y CB -0.297 37.688 38.460 -0.792 0.000 0.984 60 Y HN 0.060 nan 8.280 nan 0.000 0.533 61 Q N -0.647 118.938 119.800 -0.358 0.000 2.096 61 Q HA -0.178 4.159 4.340 -0.006 0.000 0.204 61 Q C 2.342 178.248 176.000 -0.156 0.000 0.982 61 Q CA 2.018 57.736 55.803 -0.142 0.000 0.850 61 Q CB -0.321 28.372 28.738 -0.074 0.000 0.901 61 Q HN 0.329 nan 8.270 nan 0.000 0.422 62 V N 0.451 120.231 119.914 -0.224 0.000 2.283 62 V HA -0.247 3.870 4.120 -0.006 0.000 0.243 62 V C 2.215 177.984 176.094 -0.541 0.000 1.039 62 V CA 1.709 63.846 62.300 -0.272 0.000 1.016 62 V CB -0.994 30.718 31.823 -0.186 0.000 0.650 62 V HN 0.417 nan 8.190 nan 0.000 0.449 63 A N -0.129 122.232 122.820 -0.765 0.000 1.917 63 A HA -0.284 4.032 4.320 -0.006 0.000 0.219 63 A C 2.428 179.689 177.584 -0.539 0.000 1.182 63 A CA 2.139 53.513 52.037 -1.106 0.000 0.633 63 A CB -0.631 17.966 19.000 -0.672 0.000 0.819 63 A HN 0.415 nan 8.150 nan 0.000 0.448 64 R N -0.548 119.784 120.500 -0.279 0.000 2.073 64 R HA -0.201 4.135 4.340 -0.006 0.000 0.234 64 R C 2.512 178.726 176.300 -0.143 0.000 1.134 64 R CA 2.009 58.024 56.100 -0.141 0.000 0.952 64 R CB -0.391 29.904 30.300 -0.009 0.000 0.850 64 R HN 0.811 nan 8.270 nan 0.000 0.433 65 Q N 0.193 119.902 119.800 -0.153 0.000 2.079 65 Q HA -0.138 4.199 4.340 -0.006 0.000 0.200 65 Q C 2.138 178.069 176.000 -0.114 0.000 0.974 65 Q CA 1.527 57.263 55.803 -0.111 0.000 0.840 65 Q CB -0.026 28.657 28.738 -0.091 0.000 0.898 65 Q HN 0.402 nan 8.270 nan 0.000 0.430 66 I N 0.480 120.941 120.570 -0.182 0.000 2.193 66 I HA -0.259 3.908 4.170 -0.006 0.000 0.240 66 I C 2.261 178.351 176.117 -0.045 0.000 1.084 66 I CA 0.731 61.974 61.300 -0.095 0.000 1.365 66 I CB -0.166 37.800 38.000 -0.056 0.000 1.064 66 I HN 0.246 nan 8.210 nan 0.000 0.410 67 L N 0.499 121.661 121.223 -0.102 0.000 2.131 67 L HA -0.120 4.216 4.340 -0.006 0.000 0.210 67 L C 2.629 179.477 176.870 -0.037 0.000 1.092 67 L CA 1.368 56.193 54.840 -0.025 0.000 0.759 67 L CB -1.173 40.863 42.059 -0.038 0.000 0.903 67 L HN 0.340 nan 8.230 nan 0.000 0.435 68 G N -0.065 108.693 108.800 -0.070 0.000 2.432 68 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.219 68 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.219 68 G C 1.683 176.557 174.900 -0.043 0.000 1.135 68 G CA 0.972 46.036 45.100 -0.060 0.000 0.767 68 G HN 0.521 nan 8.290 nan 0.000 0.550 69 S N -0.333 115.348 115.700 -0.031 0.000 2.607 69 S HA 0.283 4.749 4.470 -0.006 0.000 0.224 69 S C 0.907 175.500 174.600 -0.011 0.000 0.969 69 S CA -0.447 57.739 58.200 -0.023 0.000 0.927 69 S CB -0.228 62.964 63.200 -0.014 0.000 0.772 69 S HN 0.181 nan 8.310 nan 0.000 0.533 70 L N 2.714 123.945 121.223 0.014 0.000 2.453 70 L HA 0.171 4.508 4.340 -0.006 0.000 0.272 70 L C 0.168 177.012 176.870 -0.044 0.000 1.182 70 L CA -0.339 54.536 54.840 0.058 0.000 0.858 70 L CB 0.191 42.338 42.059 0.147 0.000 1.120 70 L HN 0.201 nan 8.230 nan 0.000 0.474 71 N N 3.958 122.526 118.700 -0.220 0.000 3.209 71 N HA 0.223 4.960 4.740 -0.006 0.000 0.309 71 N C -1.432 173.635 175.510 -0.738 0.000 1.384 71 N CA 0.061 52.858 53.050 -0.423 0.000 1.173 71 N CB -0.032 38.197 38.487 -0.431 0.000 1.460 71 N HN 0.361 nan 8.380 nan 0.000 0.534 72 Y N -0.606 119.668 120.300 -0.044 0.000 2.552 72 Y HA 0.345 4.892 4.550 -0.006 0.000 0.337 72 Y C -2.170 173.678 175.900 -0.087 0.000 1.094 72 Y CA -2.104 55.967 58.100 -0.049 0.000 1.028 72 Y CB 1.184 39.618 38.460 -0.043 0.000 1.321 72 Y HN 0.022 nan 8.280 nan 0.000 0.456 73 P HA 0.150 nan 4.420 nan 0.000 0.266 73 P C -0.959 176.206 177.300 -0.225 0.000 1.195 73 P CA 0.321 63.351 63.100 -0.115 0.000 0.768 73 P CB 0.877 32.506 31.700 -0.117 0.000 0.838 74 L N 2.748 123.745 121.223 -0.378 0.000 2.346 74 L HA 0.455 4.792 4.340 -0.006 0.000 0.274 74 L C -0.496 175.955 176.870 -0.697 0.000 1.007 74 L CA -0.985 53.630 54.840 -0.374 0.000 0.818 74 L CB 1.330 43.278 42.059 -0.187 0.000 1.284 74 L HN 0.300 nan 8.230 nan 0.000 0.424 75 Y N 3.011 123.166 120.300 -0.242 0.000 2.326 75 Y HA 0.598 5.144 4.550 -0.006 0.000 0.331 75 Y C -0.403 175.309 175.900 -0.313 0.000 0.962 75 Y CA -0.589 57.213 58.100 -0.496 0.000 1.167 75 Y CB 1.451 39.202 38.460 -1.181 0.000 1.148 75 Y HN 0.283 nan 8.280 nan 0.000 0.463 76 L N 5.884 127.088 121.223 -0.031 0.000 2.341 76 L HA 0.738 5.075 4.340 -0.006 0.000 0.278 76 L C -0.452 176.614 176.870 0.327 0.000 1.005 76 L CA -0.969 53.969 54.840 0.164 0.000 0.818 76 L CB 1.724 43.864 42.059 0.135 0.000 1.259 76 L HN 0.558 nan 8.230 nan 0.000 0.418 77 I N 0.218 121.003 120.570 0.358 0.000 2.785 77 I HA 0.761 4.927 4.170 -0.006 0.000 0.302 77 I C -2.729 173.419 176.117 0.052 0.000 1.069 77 I CA -2.512 58.913 61.300 0.208 0.000 1.045 77 I CB 2.334 40.468 38.000 0.225 0.000 1.236 77 I HN 0.246 nan 8.210 nan 0.000 0.429 78 P HA 0.476 nan 4.420 nan 0.000 0.278 78 P C -0.432 176.723 177.300 -0.242 0.000 1.266 78 P CA -0.172 62.627 63.100 -0.503 0.000 0.807 78 P CB 1.267 32.435 31.700 -0.886 0.000 1.094 79 G N -0.049 108.565 108.800 -0.310 0.000 3.015 79 G HA2 0.257 4.213 3.960 -0.006 0.000 0.281 79 G HA3 0.257 4.213 3.960 -0.006 0.000 0.281 79 G C 0.638 175.451 174.900 -0.146 0.000 1.386 79 G CA -0.701 44.023 45.100 -0.627 0.000 0.959 79 G HN 0.518 nan 8.290 nan 0.000 0.522 80 N N -0.724 118.007 118.700 0.053 0.000 2.443 80 N HA -0.148 4.589 4.740 -0.006 0.000 0.184 80 N C 0.959 176.511 175.510 0.071 0.000 1.037 80 N CA 1.141 54.304 53.050 0.187 0.000 0.896 80 N CB -0.278 38.428 38.487 0.364 0.000 0.959 80 N HN 0.622 nan 8.380 nan 0.000 0.442 81 H N -0.330 118.757 119.070 0.028 0.000 2.548 81 H HA 0.163 4.716 4.556 -0.006 0.000 0.265 81 H C -0.208 175.130 175.328 0.017 0.000 0.969 81 H CA 0.001 56.059 56.048 0.017 0.000 1.155 81 H CB 0.515 30.237 29.762 -0.066 0.000 1.394 81 H HN 0.278 nan 8.280 nan 0.000 0.570 82 D N 1.146 121.630 120.400 0.139 0.000 2.348 82 D HA 0.061 4.697 4.640 -0.006 0.000 0.249 82 D C -0.300 176.132 176.300 0.220 0.000 1.110 82 D CA -0.032 54.116 54.000 0.247 0.000 0.967 82 D CB 1.591 42.549 40.800 0.263 0.000 1.139 82 D HN 0.186 nan 8.370 nan 0.000 0.466 83 D N 0.022 120.627 120.400 0.341 0.000 2.440 83 D HA 0.138 4.774 4.640 -0.006 0.000 0.239 83 D C 0.630 177.016 176.300 0.143 0.000 1.084 83 D CA -0.471 53.651 54.000 0.203 0.000 0.843 83 D CB 1.081 42.012 40.800 0.219 0.000 1.097 83 D HN -0.026 nan 8.370 nan 0.000 0.531 84 K N 2.416 122.853 120.400 0.061 0.000 2.032 84 K HA -0.242 4.075 4.320 -0.006 0.000 0.218 84 K C 1.919 178.547 176.600 0.047 0.000 1.054 84 K CA 2.073 58.371 56.287 0.018 0.000 0.941 84 K CB -0.261 32.233 32.500 -0.010 0.000 0.720 84 K HN 0.526 nan 8.250 nan 0.000 0.449 85 A N 0.442 123.281 122.820 0.033 0.000 1.883 85 A HA -0.183 4.134 4.320 -0.006 0.000 0.217 85 A C 2.212 179.795 177.584 -0.002 0.000 1.186 85 A CA 1.751 53.799 52.037 0.019 0.000 0.624 85 A CB -0.727 18.285 19.000 0.021 0.000 0.822 85 A HN 0.249 nan 8.150 nan 0.000 0.444 86 L N -2.518 118.687 121.223 -0.029 0.000 2.179 86 L HA -0.031 4.305 4.340 -0.006 0.000 0.208 86 L C 2.399 178.983 176.870 -0.476 0.000 1.096 86 L CA 0.933 55.690 54.840 -0.139 0.000 0.779 86 L CB -0.399 41.596 42.059 -0.107 0.000 0.922 86 L HN 0.514 nan 8.230 nan 0.000 0.443 87 F N 0.518 120.086 119.950 -0.637 0.000 2.095 87 F HA -0.307 4.217 4.527 -0.006 0.000 0.298 87 F C 2.265 177.925 175.800 -0.234 0.000 1.104 87 F CA 1.640 59.334 58.000 -0.510 0.000 1.232 87 F CB 0.014 38.930 39.000 -0.139 0.000 0.987 87 F HN -0.059 nan 8.300 nan 0.000 0.475 88 L N 0.657 121.958 121.223 0.129 0.000 2.056 88 L HA -0.181 4.156 4.340 -0.006 0.000 0.207 88 L C 2.406 179.235 176.870 -0.068 0.000 1.078 88 L CA 2.041 56.918 54.840 0.061 0.000 0.749 88 L CB -0.915 41.179 42.059 0.058 0.000 0.901 88 L HN 0.294 nan 8.230 nan 0.000 0.433 89 E N -1.598 118.540 120.200 -0.103 0.000 2.077 89 E HA -0.257 4.089 4.350 -0.006 0.000 0.193 89 E C 1.894 178.307 176.600 -0.313 0.000 0.989 89 E CA 1.672 57.950 56.400 -0.204 0.000 0.800 89 E CB -0.144 29.417 29.700 -0.232 0.000 0.746 89 E HN 0.647 nan 8.360 nan 0.000 0.452 90 Y N -0.676 119.473 120.300 -0.251 0.000 2.479 90 Y HA 0.127 4.674 4.550 -0.006 0.000 0.283 90 Y C 1.856 177.617 175.900 -0.233 0.000 1.109 90 Y CA 0.450 58.419 58.100 -0.219 0.000 1.239 90 Y CB 0.525 38.860 38.460 -0.208 0.000 1.108 90 Y HN 0.003 nan 8.280 nan 0.000 0.548 91 L N -0.685 120.423 121.223 -0.191 0.000 2.672 91 L HA 0.042 4.379 4.340 -0.006 0.000 0.236 91 L C 2.235 178.984 176.870 -0.201 0.000 1.092 91 L CA 0.162 54.836 54.840 -0.275 0.000 0.887 91 L CB -0.191 41.503 42.059 -0.609 0.000 1.168 91 L HN 0.096 nan 8.230 nan 0.000 0.502 92 Q N 1.861 121.577 119.800 -0.140 0.000 2.096 92 Q HA -0.180 4.156 4.340 -0.006 0.000 0.204 92 Q C -0.673 175.281 176.000 -0.078 0.000 0.982 92 Q CA 1.940 57.701 55.803 -0.071 0.000 0.850 92 Q CB -0.996 27.719 28.738 -0.039 0.000 0.901 92 Q HN 0.292 nan 8.270 nan 0.000 0.422 93 P HA -0.110 nan 4.420 nan 0.000 0.221 93 P C 0.924 178.172 177.300 -0.086 0.000 1.145 93 P CA 1.131 64.181 63.100 -0.084 0.000 0.795 93 P CB -0.164 31.482 31.700 -0.090 0.000 0.775 94 L N -2.966 118.196 121.223 -0.102 0.000 2.592 94 L HA 0.140 4.476 4.340 -0.006 0.000 0.227 94 L C 0.752 177.544 176.870 -0.129 0.000 1.127 94 L CA 0.106 54.880 54.840 -0.111 0.000 0.884 94 L CB 0.141 42.130 42.059 -0.115 0.000 1.065 94 L HN -0.007 nan 8.230 nan 0.000 0.457 95 C N 0.121 119.356 119.300 -0.109 0.000 3.432 95 C HA 0.313 4.769 4.460 -0.006 0.000 0.242 95 C C -1.554 173.411 174.990 -0.042 0.000 1.152 95 C CA -1.002 57.955 59.018 -0.102 0.000 1.242 95 C CB 0.167 27.853 27.740 -0.090 0.000 1.802 95 C HN 0.070 nan 8.230 nan 0.000 0.577 96 P HA -0.180 nan 4.420 nan 0.000 0.218 96 P C 1.592 178.899 177.300 0.012 0.000 1.148 96 P CA 1.424 64.514 63.100 -0.016 0.000 0.822 96 P CB 0.024 31.713 31.700 -0.018 0.000 0.784 97 Q N -0.513 119.310 119.800 0.038 0.000 2.515 97 Q HA -0.012 4.324 4.340 -0.006 0.000 0.214 97 Q C 1.695 177.728 176.000 0.055 0.000 0.971 97 Q CA 0.666 56.508 55.803 0.065 0.000 0.952 97 Q CB -1.110 27.698 28.738 0.117 0.000 0.999 97 Q HN 0.339 nan 8.270 nan 0.000 0.524 98 L N 0.193 121.441 121.223 0.043 0.000 2.201 98 L HA -0.049 4.287 4.340 -0.006 0.000 0.212 98 L C 1.324 178.194 176.870 0.001 0.000 1.105 98 L CA 1.048 55.909 54.840 0.036 0.000 0.775 98 L CB -0.501 41.607 42.059 0.082 0.000 0.913 98 L HN 0.563 nan 8.230 nan 0.000 0.440 99 G N -1.348 107.455 108.800 0.004 0.000 2.418 99 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.206 99 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.206 99 G C 0.242 175.137 174.900 -0.007 0.000 1.202 99 G CA -0.095 44.999 45.100 -0.009 0.000 1.061 99 G HN -0.034 nan 8.290 nan 0.000 0.563 100 S N -0.735 114.957 115.700 -0.014 0.000 2.684 100 S HA 0.277 4.744 4.470 -0.006 0.000 0.268 100 S C -0.401 174.190 174.600 -0.015 0.000 1.075 100 S CA 1.147 59.339 58.200 -0.014 0.000 1.184 100 S CB 0.235 63.427 63.200 -0.014 0.000 1.129 100 S HN 0.878 nan 8.310 nan 0.000 0.630 101 D N 1.382 121.771 120.400 -0.019 0.000 2.414 101 D HA 0.611 5.248 4.640 -0.006 0.000 0.232 101 D C 0.749 177.036 176.300 -0.022 0.000 1.070 101 D CA -0.114 53.874 54.000 -0.020 0.000 0.839 101 D CB 1.523 42.308 40.800 -0.025 0.000 1.079 101 D HN 0.108 nan 8.370 nan 0.000 0.521 102 A N 4.031 126.843 122.820 -0.013 0.000 2.125 102 A HA -0.160 4.157 4.320 -0.006 0.000 0.219 102 A C 1.585 179.154 177.584 -0.024 0.000 1.156 102 A CA 1.109 53.141 52.037 -0.008 0.000 0.671 102 A CB -0.410 18.591 19.000 0.002 0.000 0.794 102 A HN 0.698 nan 8.150 nan 0.000 0.459 103 N N -0.586 118.100 118.700 -0.023 0.000 2.422 103 N HA 0.017 4.754 4.740 -0.006 0.000 0.181 103 N C -0.391 175.097 175.510 -0.035 0.000 1.080 103 N CA 0.533 53.569 53.050 -0.023 0.000 0.893 103 N CB 0.129 38.610 38.487 -0.011 0.000 0.973 103 N HN 0.525 nan 8.380 nan 0.000 0.456 104 N N 0.180 118.848 118.700 -0.054 0.000 2.679 104 N HA 0.231 4.967 4.740 -0.006 0.000 0.302 104 N C -1.268 174.164 175.510 -0.129 0.000 1.941 104 N CA -0.144 52.851 53.050 -0.092 0.000 0.875 104 N CB 0.715 39.149 38.487 -0.087 0.000 1.278 104 N HN -0.008 nan 8.380 nan 0.000 0.490 105 M N 1.075 120.608 119.600 -0.112 0.000 2.184 105 M HA 0.351 4.828 4.480 -0.006 0.000 0.351 105 M C 0.015 176.215 176.300 -0.166 0.000 1.395 105 M CA 0.517 55.752 55.300 -0.108 0.000 1.117 105 M CB 0.524 33.085 32.600 -0.065 0.000 1.708 105 M HN 0.129 nan 8.290 nan 0.000 0.468 106 R N 2.185 122.553 120.500 -0.219 0.000 2.664 106 R HA 0.629 4.965 4.340 -0.006 0.000 0.260 106 R C -1.767 174.364 176.300 -0.281 0.000 1.062 106 R CA -0.786 55.074 56.100 -0.401 0.000 0.902 106 R CB 1.975 31.694 30.300 -0.970 0.000 1.258 106 R HN 1.018 nan 8.270 nan 0.000 0.465 107 C N -0.704 118.541 119.300 -0.093 0.000 3.302 107 C HA 0.858 5.315 4.460 -0.006 0.000 0.347 107 C C -0.755 174.545 174.990 0.518 0.000 1.218 107 C CA -1.029 58.099 59.018 0.184 0.000 1.234 107 C CB 1.129 28.978 27.740 0.182 0.000 1.551 107 C HN 0.971 nan 8.230 nan 0.000 0.501 108 A N 1.600 124.760 122.820 0.566 0.000 2.306 108 A HA 0.826 5.142 4.320 -0.006 0.000 0.314 108 A C -0.533 177.199 177.584 0.246 0.000 1.164 108 A CA -0.481 51.790 52.037 0.391 0.000 0.822 108 A CB 0.810 19.961 19.000 0.252 0.000 1.130 108 A HN 1.611 nan 8.150 nan 0.000 0.496 109 V N 2.008 122.032 119.914 0.184 0.000 2.495 109 V HA 0.335 4.452 4.120 -0.006 0.000 0.298 109 V C -0.289 175.844 176.094 0.065 0.000 1.031 109 V CA -0.120 62.246 62.300 0.111 0.000 0.871 109 V CB 1.769 33.638 31.823 0.077 0.000 0.988 109 V HN 1.020 nan 8.190 nan 0.000 0.432 110 D N 0.962 121.361 120.400 -0.002 0.000 2.513 110 D HA 0.159 4.795 4.640 -0.006 0.000 0.222 110 D C 0.951 177.186 176.300 -0.108 0.000 1.210 110 D CA 0.079 54.064 54.000 -0.025 0.000 0.825 110 D CB 0.509 41.304 40.800 -0.010 0.000 1.037 110 D HN 0.537 nan 8.370 nan 0.000 0.506 111 D N -0.545 119.672 120.400 -0.304 0.000 2.289 111 D HA 0.011 4.647 4.640 -0.006 0.000 0.207 111 D C 0.291 176.283 176.300 -0.513 0.000 0.966 111 D CA 0.620 54.310 54.000 -0.517 0.000 0.868 111 D CB 0.327 40.637 40.800 -0.817 0.000 0.943 111 D HN 0.229 nan 8.370 nan 0.000 0.514 112 F N -0.132 119.878 119.950 0.101 0.000 2.518 112 F HA 0.536 5.060 4.527 -0.005 0.000 0.338 112 F C 1.661 177.519 175.800 0.098 0.000 1.065 112 F CA -1.273 56.788 58.000 0.101 0.000 1.012 112 F CB 0.369 39.442 39.000 0.123 0.000 1.297 112 F HN -0.272 nan 8.300 nan 0.000 0.489 113 A N -0.426 122.575 122.820 0.302 0.000 2.032 113 A HA -0.042 4.274 4.320 -0.006 0.000 0.221 113 A C 0.849 178.553 177.584 0.200 0.000 1.165 113 A CA 1.554 53.710 52.037 0.199 0.000 0.645 113 A CB -1.144 17.958 19.000 0.170 0.000 0.807 113 A HN 0.632 nan 8.150 nan 0.000 0.453 114 T N -0.143 114.587 114.554 0.292 0.000 2.771 114 T HA 0.456 4.803 4.350 -0.006 0.000 0.281 114 T C -0.030 174.815 174.700 0.242 0.000 0.982 114 T CA -0.604 61.653 62.100 0.261 0.000 0.978 114 T CB 1.457 70.565 68.868 0.401 0.000 0.930 114 T HN 0.455 nan 8.240 nan 0.000 0.447 115 R N 2.982 123.544 120.500 0.104 0.000 2.537 115 R HA 0.314 4.650 4.340 -0.006 0.000 0.280 115 R C -0.750 175.578 176.300 0.047 0.000 1.058 115 R CA -0.133 56.005 56.100 0.064 0.000 1.057 115 R CB 0.141 30.427 30.300 -0.023 0.000 0.973 115 R HN 0.565 nan 8.270 nan 0.000 0.438 116 L N 6.202 127.477 121.223 0.088 0.000 2.307 116 L HA 0.443 4.780 4.340 -0.006 0.000 0.284 116 L C -0.642 176.174 176.870 -0.091 0.000 1.023 116 L CA -0.800 54.047 54.840 0.011 0.000 0.810 116 L CB 1.428 43.577 42.059 0.150 0.000 1.231 116 L HN 0.506 nan 8.230 nan 0.000 0.423 117 L N 3.660 124.743 121.223 -0.233 0.000 2.343 117 L HA 0.516 4.853 4.340 -0.006 0.000 0.278 117 L C -1.121 175.670 176.870 -0.132 0.000 0.996 117 L CA -0.266 54.552 54.840 -0.037 0.000 0.831 117 L CB 1.556 43.619 42.059 0.006 0.000 1.232 117 L HN 0.379 nan 8.230 nan 0.000 0.413 118 F N 4.611 124.727 119.950 0.276 0.000 2.444 118 F HA 0.661 5.185 4.527 -0.006 0.000 0.342 118 F C 0.316 176.171 175.800 0.092 0.000 1.121 118 F CA -0.706 57.416 58.000 0.205 0.000 0.997 118 F CB 1.544 40.625 39.000 0.136 0.000 1.130 118 F HN 0.277 nan 8.300 nan 0.000 0.454 119 I N -1.271 119.445 120.570 0.245 0.000 3.239 119 I HA 0.705 4.872 4.170 -0.006 0.000 0.314 119 I C -1.542 174.629 176.117 0.089 0.000 1.126 119 I CA -1.016 60.340 61.300 0.094 0.000 0.973 119 I CB 2.345 40.395 38.000 0.083 0.000 1.252 119 I HN 0.273 nan 8.210 nan 0.000 0.463 120 D N 1.270 121.681 120.400 0.019 0.000 2.453 120 D HA 0.329 4.966 4.640 -0.006 0.000 0.238 120 D C 0.346 176.675 176.300 0.048 0.000 1.088 120 D CA -0.430 53.575 54.000 0.009 0.000 0.854 120 D CB 1.571 42.328 40.800 -0.073 0.000 1.076 120 D HN 0.651 nan 8.370 nan 0.000 0.533 121 S N 1.455 117.231 115.700 0.128 0.000 2.575 121 S HA 0.063 4.530 4.470 -0.006 0.000 0.215 121 S C 0.835 175.511 174.600 0.127 0.000 0.966 121 S CA -0.396 57.886 58.200 0.136 0.000 0.911 121 S CB -0.379 62.955 63.200 0.223 0.000 0.780 121 S HN 0.386 nan 8.310 nan 0.000 0.514 122 S N 1.600 117.397 115.700 0.162 0.000 2.565 122 S HA 0.453 4.919 4.470 -0.006 0.000 0.276 122 S C -0.209 174.438 174.600 0.078 0.000 1.326 122 S CA -0.746 57.553 58.200 0.165 0.000 1.045 122 S CB 0.862 64.126 63.200 0.107 0.000 0.918 122 S HN 0.451 nan 8.310 nan 0.000 0.505 123 R N 1.571 122.107 120.500 0.060 0.000 2.476 123 R HA 0.516 4.853 4.340 -0.006 0.000 0.305 123 R C -0.347 175.959 176.300 0.010 0.000 0.965 123 R CA -0.589 55.528 56.100 0.029 0.000 0.867 123 R CB 1.574 31.881 30.300 0.011 0.000 1.176 123 R HN 0.951 nan 8.270 nan 0.000 0.447 124 A N 1.769 124.588 122.820 -0.002 0.000 2.567 124 A HA 0.330 4.647 4.320 -0.006 0.000 0.240 124 A C 1.191 178.764 177.584 -0.017 0.000 1.053 124 A CA 1.172 53.206 52.037 -0.004 0.000 0.755 124 A CB -0.184 18.811 19.000 -0.008 0.000 0.978 124 A HN 1.109 nan 8.150 nan 0.000 0.507 125 G N 1.014 109.810 108.800 -0.007 0.000 2.148 125 G HA2 -0.057 3.900 3.960 -0.006 0.000 0.254 125 G HA3 -0.057 3.900 3.960 -0.006 0.000 0.254 125 G C 0.370 175.263 174.900 -0.011 0.000 0.981 125 G CA 0.964 46.057 45.100 -0.013 0.000 0.670 125 G HN 1.980 nan 8.290 nan 0.000 0.528 126 T N -1.935 112.620 114.554 0.002 0.000 2.889 126 T HA 0.609 4.956 4.350 -0.006 0.000 0.315 126 T C 1.181 175.920 174.700 0.066 0.000 1.291 126 T CA 0.740 62.852 62.100 0.020 0.000 1.028 126 T CB 1.450 70.317 68.868 -0.001 0.000 1.235 126 T HN 0.220 nan 8.240 nan 0.000 0.491 127 S N 1.232 116.995 115.700 0.106 0.000 2.470 127 S HA 0.091 4.558 4.470 -0.006 0.000 0.225 127 S C 0.818 175.592 174.600 0.291 0.000 1.006 127 S CA 0.348 58.681 58.200 0.222 0.000 0.934 127 S CB -0.150 63.190 63.200 0.234 0.000 0.778 127 S HN 0.694 nan 8.310 nan 0.000 0.517 128 K N 1.341 121.824 120.400 0.137 0.000 2.168 128 K HA 0.481 4.797 4.320 -0.006 0.000 0.258 128 K C 0.452 176.898 176.600 -0.257 0.000 1.010 128 K CA -0.431 55.876 56.287 0.033 0.000 0.929 128 K CB 0.276 32.811 32.500 0.059 0.000 0.998 128 K HN 0.063 nan 8.250 nan 0.000 0.479 129 G N 0.636 109.103 108.800 -0.555 0.000 2.451 129 G HA2 0.308 4.265 3.960 -0.006 0.000 0.303 129 G HA3 0.308 4.265 3.960 -0.006 0.000 0.303 129 G C -1.647 173.197 174.900 -0.092 0.000 1.166 129 G CA -0.851 43.772 45.100 -0.795 0.000 0.884 129 G HN 0.704 nan 8.290 nan 0.000 0.514 130 W N 2.117 123.261 121.300 -0.260 0.000 3.439 130 W HA 0.426 5.083 4.660 -0.006 0.000 0.323 130 W C -1.936 174.527 176.519 -0.094 0.000 1.174 130 W CA -0.780 56.482 57.345 -0.138 0.000 1.224 130 W CB 1.361 30.758 29.460 -0.104 0.000 1.348 130 W HN 0.330 nan 8.180 nan 0.000 0.498 131 L N 5.524 126.327 121.223 -0.700 0.000 2.261 131 L HA 0.226 4.563 4.340 -0.006 0.000 0.289 131 L C 1.215 177.769 176.870 -0.526 0.000 1.059 131 L CA -0.288 54.268 54.840 -0.474 0.000 0.816 131 L CB 1.304 43.113 42.059 -0.417 0.000 1.191 131 L HN 0.349 nan 8.230 nan 0.000 0.431 132 T N -2.358 112.140 114.554 -0.093 0.000 2.930 132 T HA -0.021 4.325 4.350 -0.006 0.000 0.306 132 T C 0.977 175.682 174.700 0.008 0.000 1.045 132 T CA -0.651 61.506 62.100 0.096 0.000 1.134 132 T CB 1.145 70.090 68.868 0.127 0.000 0.961 132 T HN 0.621 nan 8.240 nan 0.000 0.545 133 D N 1.947 122.388 120.400 0.069 0.000 2.248 133 D HA -0.232 4.405 4.640 -0.006 0.000 0.189 133 D C 1.729 178.045 176.300 0.027 0.000 1.011 133 D CA 2.189 56.210 54.000 0.035 0.000 0.868 133 D CB -0.138 40.704 40.800 0.070 0.000 0.931 133 D HN 0.852 nan 8.370 nan 0.000 0.449 134 E N -0.910 119.316 120.200 0.044 0.000 2.150 134 E HA -0.069 4.278 4.350 -0.006 0.000 0.193 134 E C 2.230 178.879 176.600 0.081 0.000 0.985 134 E CA 1.361 57.793 56.400 0.054 0.000 0.814 134 E CB -0.334 29.390 29.700 0.040 0.000 0.752 134 E HN 0.296 nan 8.360 nan 0.000 0.466 135 T N 1.024 115.605 114.554 0.046 0.000 2.614 135 T HA -0.126 4.220 4.350 -0.006 0.000 0.263 135 T C 1.945 176.709 174.700 0.108 0.000 1.055 135 T CA 1.288 63.429 62.100 0.068 0.000 1.162 135 T CB -0.412 68.456 68.868 0.000 0.000 0.863 135 T HN 0.085 nan 8.240 nan 0.000 0.414 136 I N 1.318 121.891 120.570 0.005 0.000 2.143 136 I HA -0.262 3.905 4.170 -0.006 0.000 0.245 136 I C 2.792 178.912 176.117 0.006 0.000 1.068 136 I CA 1.476 62.759 61.300 -0.029 0.000 1.326 136 I CB -0.553 37.389 38.000 -0.098 0.000 1.028 136 I HN 0.258 nan 8.210 nan 0.000 0.412 137 S N -0.212 115.507 115.700 0.032 0.000 2.368 137 S HA -0.249 4.218 4.470 -0.006 0.000 0.224 137 S C 1.810 176.444 174.600 0.056 0.000 1.029 137 S CA 1.235 59.451 58.200 0.027 0.000 0.988 137 S CB -0.495 62.724 63.200 0.032 0.000 0.838 137 S HN 0.590 nan 8.310 nan 0.000 0.462 138 W N 1.260 122.525 121.300 -0.058 0.000 2.381 138 W HA -0.008 4.649 4.660 -0.006 0.000 0.301 138 W C 1.676 178.150 176.519 -0.075 0.000 1.205 138 W CA 0.747 58.061 57.345 -0.051 0.000 1.285 138 W CB -0.467 28.975 29.460 -0.030 0.000 1.133 138 W HN 0.274 nan 8.180 nan 0.000 0.521 139 L N 1.204 122.489 121.223 0.105 0.000 1.970 139 L HA -0.246 4.091 4.340 -0.006 0.000 0.212 139 L C 2.482 179.160 176.870 -0.319 0.000 1.071 139 L CA 2.528 57.294 54.840 -0.122 0.000 0.751 139 L CB -1.648 40.409 42.059 -0.003 0.000 0.889 139 L HN 0.179 nan 8.230 nan 0.000 0.432 140 E N -1.197 118.866 120.200 -0.229 0.000 2.153 140 E HA -0.225 4.122 4.350 -0.006 0.000 0.194 140 E C 2.122 178.537 176.600 -0.309 0.000 0.988 140 E CA 1.015 57.242 56.400 -0.289 0.000 0.811 140 E CB -0.008 29.643 29.700 -0.082 0.000 0.746 140 E HN 0.507 nan 8.360 nan 0.000 0.466 141 A N 0.779 123.437 122.820 -0.270 0.000 1.902 141 A HA -0.219 4.098 4.320 -0.006 0.000 0.217 141 A C 2.121 179.519 177.584 -0.310 0.000 1.181 141 A CA 1.283 53.176 52.037 -0.240 0.000 0.623 141 A CB -0.395 18.464 19.000 -0.235 0.000 0.818 141 A HN 0.228 nan 8.150 nan 0.000 0.443 142 Q N -0.117 119.360 119.800 -0.538 0.000 2.050 142 Q HA -0.118 4.218 4.340 -0.006 0.000 0.202 142 Q C 2.220 177.986 176.000 -0.390 0.000 0.980 142 Q CA 1.527 57.006 55.803 -0.539 0.000 0.840 142 Q CB -0.573 27.696 28.738 -0.781 0.000 0.898 142 Q HN 0.736 nan 8.270 nan 0.000 0.424 143 L N -0.743 120.187 121.223 -0.488 0.000 2.056 143 L HA -0.133 4.203 4.340 -0.006 0.000 0.207 143 L C 2.358 178.997 176.870 -0.384 0.000 1.078 143 L CA 0.929 55.437 54.840 -0.553 0.000 0.749 143 L CB -0.587 40.847 42.059 -1.041 0.000 0.901 143 L HN 0.055 nan 8.230 nan 0.000 0.433 144 F N 1.249 120.915 119.950 -0.475 0.000 2.069 144 F HA -0.238 4.285 4.527 -0.006 0.000 0.298 144 F C 2.334 178.090 175.800 -0.074 0.000 1.113 144 F CA 1.810 59.755 58.000 -0.092 0.000 1.214 144 F CB -0.039 38.947 39.000 -0.023 0.000 0.978 144 F HN 0.031 nan 8.300 nan 0.000 0.474 145 E N -0.860 119.360 120.200 0.034 0.000 2.502 145 E HA 0.034 4.380 4.350 -0.006 0.000 0.194 145 E C 2.033 178.578 176.600 -0.092 0.000 1.062 145 E CA 0.439 56.821 56.400 -0.029 0.000 0.867 145 E CB -0.202 29.498 29.700 0.001 0.000 0.888 145 E HN 0.533 nan 8.360 nan 0.000 0.510 146 G N 0.195 108.921 108.800 -0.124 0.000 2.719 146 G HA2 0.258 4.215 3.960 -0.006 0.000 0.211 146 G HA3 0.258 4.215 3.960 -0.006 0.000 0.211 146 G C 0.940 175.786 174.900 -0.091 0.000 1.140 146 G CA 0.206 45.238 45.100 -0.113 0.000 0.790 146 G HN 0.435 nan 8.290 nan 0.000 0.529 147 G N 0.938 109.678 108.800 -0.101 0.000 2.550 147 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.277 147 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.277 147 G C 0.648 175.517 174.900 -0.051 0.000 1.190 147 G CA 0.497 45.548 45.100 -0.081 0.000 0.971 147 G HN 0.179 nan 8.290 nan 0.000 0.559 148 D N 1.015 121.392 120.400 -0.038 0.000 2.224 148 D HA 0.041 4.678 4.640 -0.006 0.000 0.205 148 D C 1.497 177.787 176.300 -0.017 0.000 0.965 148 D CA 1.089 55.075 54.000 -0.023 0.000 0.852 148 D CB -0.057 40.733 40.800 -0.017 0.000 0.947 148 D HN 0.603 nan 8.370 nan 0.000 0.494 149 K N 1.881 122.270 120.400 -0.019 0.000 2.491 149 K HA 0.017 4.334 4.320 -0.006 0.000 0.279 149 K C -2.445 174.143 176.600 -0.019 0.000 1.026 149 K CA -0.936 55.346 56.287 -0.007 0.000 1.070 149 K CB 0.583 33.079 32.500 -0.007 0.000 0.887 149 K HN -0.118 nan 8.250 nan 0.000 0.481 150 P HA 0.103 nan 4.420 nan 0.000 0.272 150 P C -1.541 175.717 177.300 -0.070 0.000 1.223 150 P CA -0.371 62.708 63.100 -0.035 0.000 0.784 150 P CB 1.366 33.064 31.700 -0.004 0.000 0.923 151 A N 0.988 123.720 122.820 -0.147 0.000 2.386 151 A HA 0.715 5.032 4.320 -0.006 0.000 0.311 151 A C -0.380 176.990 177.584 -0.357 0.000 1.068 151 A CA -0.400 51.513 52.037 -0.206 0.000 0.743 151 A CB 1.155 20.031 19.000 -0.208 0.000 1.258 151 A HN 0.549 nan 8.150 nan 0.000 0.429 152 T N 0.044 114.325 114.554 -0.454 0.000 2.863 152 T HA 0.731 5.078 4.350 -0.006 0.000 0.285 152 T C -0.604 173.703 174.700 -0.654 0.000 1.009 152 T CA -0.475 61.193 62.100 -0.721 0.000 0.989 152 T CB 0.577 68.736 68.868 -1.182 0.000 1.004 152 T HN 0.460 nan 8.240 nan 0.000 0.455 153 I N 3.028 123.181 120.570 -0.696 0.000 2.412 153 I HA 0.466 4.633 4.170 -0.006 0.000 0.296 153 I C -0.952 174.767 176.117 -0.663 0.000 0.987 153 I CA -1.066 59.929 61.300 -0.509 0.000 1.180 153 I CB 1.497 39.316 38.000 -0.301 0.000 1.340 153 I HN 0.612 nan 8.210 nan 0.000 0.455 154 F N 6.912 126.734 119.950 -0.214 0.000 2.426 154 F HA 0.589 5.112 4.527 -0.006 0.000 0.348 154 F C 0.245 176.096 175.800 0.085 0.000 1.124 154 F CA -0.634 57.349 58.000 -0.029 0.000 1.008 154 F CB 1.440 40.414 39.000 -0.044 0.000 1.139 154 F HN 0.292 nan 8.300 nan 0.000 0.452 155 M N 0.656 120.421 119.600 0.275 0.000 2.575 155 M HA 0.482 4.959 4.480 -0.006 0.000 0.284 155 M C -0.381 176.086 176.300 0.278 0.000 1.253 155 M CA -0.807 54.638 55.300 0.240 0.000 0.861 155 M CB 2.156 34.837 32.600 0.135 0.000 1.733 155 M HN 0.550 nan 8.290 nan 0.000 0.462 156 H N 0.361 119.528 119.070 0.163 0.000 2.307 156 H HA 0.178 4.731 4.556 -0.006 0.000 0.303 156 H C -0.317 175.005 175.328 -0.010 0.000 1.073 156 H CA 2.064 58.158 56.048 0.076 0.000 1.338 156 H CB 0.082 29.834 29.762 -0.017 0.000 1.389 156 H HN 0.721 nan 8.280 nan 0.000 0.503 157 H N 0.420 119.462 119.070 -0.046 0.000 2.525 157 H HA 0.254 4.807 4.556 -0.006 0.000 0.339 157 H C -2.208 173.085 175.328 -0.059 0.000 1.109 157 H CA -2.356 53.584 56.048 -0.181 0.000 1.352 157 H CB 0.748 30.398 29.762 -0.187 0.000 1.461 157 H HN 0.313 nan 8.280 nan 0.000 0.533 158 P HA 0.015 nan 4.420 nan 0.000 0.271 158 P C -2.069 175.257 177.300 0.044 0.000 1.216 158 P CA -1.408 61.733 63.100 0.068 0.000 0.771 158 P CB 0.745 32.502 31.700 0.094 0.000 0.864 159 P HA 0.074 nan 4.420 nan 0.000 0.249 159 P C -0.231 177.037 177.300 -0.054 0.000 1.229 159 P CA 0.623 63.694 63.100 -0.049 0.000 0.788 159 P CB 0.161 31.802 31.700 -0.099 0.000 1.072 160 L N -3.654 117.556 121.223 -0.022 0.000 2.469 160 L HA 0.795 5.131 4.340 -0.006 0.000 0.256 160 L C -3.028 173.863 176.870 0.035 0.000 1.006 160 L CA -2.831 52.001 54.840 -0.012 0.000 0.832 160 L CB 1.755 43.780 42.059 -0.056 0.000 1.421 160 L HN -0.436 nan 8.230 nan 0.000 0.410 161 P HA 0.158 nan 4.420 nan 0.000 0.267 161 P C -0.212 177.140 177.300 0.087 0.000 1.200 161 P CA -0.080 63.055 63.100 0.059 0.000 0.772 161 P CB 1.292 33.021 31.700 0.048 0.000 0.855 162 L N 0.418 121.705 121.223 0.107 0.000 3.086 162 L HA 0.311 4.648 4.340 -0.006 0.000 0.274 162 L C 1.450 178.478 176.870 0.264 0.000 1.184 162 L CA 0.434 55.383 54.840 0.182 0.000 1.002 162 L CB 0.124 42.310 42.059 0.211 0.000 1.383 162 L HN 0.710 nan 8.230 nan 0.000 0.582 163 G N 0.838 109.722 108.800 0.141 0.000 2.157 163 G HA2 -0.321 3.636 3.960 -0.006 0.000 0.239 163 G HA3 -0.321 3.636 3.960 -0.006 0.000 0.239 163 G C 0.045 174.825 174.900 -0.200 0.000 0.982 163 G CA 0.099 45.289 45.100 0.150 0.000 0.650 163 G HN 0.453 nan 8.290 nan 0.000 0.527 164 N N 0.539 119.010 118.700 -0.382 0.000 2.402 164 N HA 0.576 5.313 4.740 -0.006 0.000 0.252 164 N C 1.681 177.000 175.510 -0.319 0.000 1.118 164 N CA 0.621 53.293 53.050 -0.630 0.000 0.945 164 N CB 0.534 38.770 38.487 -0.420 0.000 1.147 164 N HN 0.418 nan 8.380 nan 0.000 0.495 165 A N 3.189 125.826 122.820 -0.304 0.000 1.917 165 A HA -0.265 4.052 4.320 -0.006 0.000 0.219 165 A C 2.004 179.518 177.584 -0.118 0.000 1.182 165 A CA 1.470 53.394 52.037 -0.188 0.000 0.633 165 A CB -0.527 18.387 19.000 -0.143 0.000 0.819 165 A HN 0.841 nan 8.150 nan 0.000 0.448 166 Q N -1.862 117.874 119.800 -0.106 0.000 2.049 166 Q HA -0.076 4.260 4.340 -0.006 0.000 0.198 166 Q C 1.912 177.892 176.000 -0.034 0.000 0.971 166 Q CA 1.379 57.144 55.803 -0.062 0.000 0.833 166 Q CB -0.093 28.617 28.738 -0.046 0.000 0.896 166 Q HN 0.555 nan 8.270 nan 0.000 0.434 167 M N 0.281 119.855 119.600 -0.043 0.000 2.514 167 M HA -0.016 4.461 4.480 -0.006 0.000 0.258 167 M C 0.943 177.289 176.300 0.077 0.000 1.119 167 M CA 0.782 56.093 55.300 0.018 0.000 1.111 167 M CB -0.329 32.279 32.600 0.012 0.000 1.390 167 M HN 0.099 nan 8.290 nan 0.000 0.475 168 D N 1.095 121.507 120.400 0.019 0.000 2.084 168 D HA -0.079 4.557 4.640 -0.006 0.000 0.196 168 D C -0.711 175.625 176.300 0.061 0.000 0.985 168 D CA 1.388 55.410 54.000 0.036 0.000 0.826 168 D CB -1.489 39.303 40.800 -0.014 0.000 0.978 168 D HN 0.245 nan 8.370 nan 0.000 0.456 169 P HA -0.075 nan 4.420 nan 0.000 0.223 169 P C 1.102 178.461 177.300 0.099 0.000 1.144 169 P CA 0.975 64.108 63.100 0.055 0.000 0.783 169 P CB -0.283 31.436 31.700 0.033 0.000 0.771 170 I N -5.129 115.535 120.570 0.157 0.000 3.816 170 I HA 0.517 4.684 4.170 -0.006 0.000 0.334 170 I C 0.790 177.102 176.117 0.326 0.000 1.551 170 I CA -0.980 60.472 61.300 0.254 0.000 1.153 170 I CB 0.017 38.220 38.000 0.340 0.000 1.197 170 I HN -0.258 nan 8.210 nan 0.000 0.439 171 A N 0.789 123.737 122.820 0.214 0.000 2.267 171 A HA 0.265 4.581 4.320 -0.006 0.000 0.276 171 A C 0.294 177.922 177.584 0.073 0.000 1.336 171 A CA -0.239 51.904 52.037 0.176 0.000 0.815 171 A CB 0.058 19.134 19.000 0.125 0.000 1.256 171 A HN 0.585 nan 8.150 nan 0.000 0.512 172 C N 0.122 119.445 119.300 0.037 0.000 2.416 172 C HA 0.259 4.716 4.460 -0.006 0.000 0.355 172 C C 1.614 176.602 174.990 -0.004 0.000 1.211 172 C CA -0.046 58.943 59.018 -0.048 0.000 1.699 172 C CB -1.842 25.869 27.740 -0.048 0.000 2.310 172 C HN 0.991 nan 8.230 nan 0.000 0.539 173 E N 3.232 123.464 120.200 0.053 0.000 2.077 173 E HA -0.201 4.145 4.350 -0.006 0.000 0.193 173 E C 1.352 178.033 176.600 0.136 0.000 0.989 173 E CA 1.658 58.147 56.400 0.149 0.000 0.800 173 E CB 0.021 29.895 29.700 0.290 0.000 0.746 173 E HN 0.973 nan 8.360 nan 0.000 0.452 174 N N -1.143 117.500 118.700 -0.095 0.000 2.378 174 N HA 0.102 4.839 4.740 -0.006 0.000 0.243 174 N C 1.334 176.582 175.510 -0.437 0.000 1.137 174 N CA 0.211 53.038 53.050 -0.373 0.000 0.862 174 N CB 0.752 38.679 38.487 -0.932 0.000 1.116 174 N HN 0.035 nan 8.380 nan 0.000 0.499 175 G N 1.800 110.502 108.800 -0.163 0.000 2.450 175 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.220 175 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.220 175 G C 1.427 176.221 174.900 -0.176 0.000 1.130 175 G CA 0.990 45.997 45.100 -0.154 0.000 0.760 175 G HN 0.712 nan 8.290 nan 0.000 0.557 176 H N 0.518 119.501 119.070 -0.145 0.000 2.457 176 H HA 0.014 4.566 4.556 -0.006 0.000 0.297 176 H C 2.161 177.410 175.328 -0.131 0.000 1.092 176 H CA 1.164 57.128 56.048 -0.140 0.000 1.309 176 H CB -0.310 29.397 29.762 -0.091 0.000 1.382 176 H HN 0.187 nan 8.280 nan 0.000 0.535 177 R N 0.488 120.653 120.500 -0.558 0.000 2.148 177 R HA -0.025 4.311 4.340 -0.006 0.000 0.227 177 R C 2.440 178.611 176.300 -0.216 0.000 1.103 177 R CA 0.595 56.469 56.100 -0.377 0.000 0.983 177 R CB -0.773 29.249 30.300 -0.463 0.000 0.874 177 R HN 0.362 nan 8.270 nan 0.000 0.451 178 L N 0.060 121.154 121.223 -0.215 0.000 2.202 178 L HA 0.040 4.376 4.340 -0.006 0.000 0.205 178 L C 1.796 178.588 176.870 -0.130 0.000 1.083 178 L CA 1.086 55.835 54.840 -0.152 0.000 0.790 178 L CB -0.458 41.506 42.059 -0.158 0.000 0.942 178 L HN -0.053 nan 8.230 nan 0.000 0.452 179 L N 0.342 121.452 121.223 -0.188 0.000 2.081 179 L HA -0.182 4.155 4.340 -0.006 0.000 0.212 179 L C 2.702 179.534 176.870 -0.065 0.000 1.080 179 L CA 1.980 56.667 54.840 -0.254 0.000 0.754 179 L CB -1.646 40.142 42.059 -0.452 0.000 0.893 179 L HN 0.377 nan 8.230 nan 0.000 0.433 180 A N -1.198 121.601 122.820 -0.035 0.000 1.908 180 A HA -0.197 4.119 4.320 -0.006 0.000 0.218 180 A C 2.189 179.807 177.584 0.057 0.000 1.181 180 A CA 1.626 53.676 52.037 0.021 0.000 0.627 180 A CB -0.689 18.311 19.000 -0.001 0.000 0.818 180 A HN 0.321 nan 8.150 nan 0.000 0.445 181 L N -0.115 121.150 121.223 0.070 0.000 2.131 181 L HA -0.133 4.203 4.340 -0.006 0.000 0.210 181 L C 2.734 179.745 176.870 0.234 0.000 1.092 181 L CA 1.898 56.863 54.840 0.208 0.000 0.759 181 L CB -0.688 41.440 42.059 0.115 0.000 0.903 181 L HN 0.447 nan 8.230 nan 0.000 0.435 182 V N -3.486 116.496 119.914 0.114 0.000 2.667 182 V HA -0.155 3.961 4.120 -0.006 0.000 0.252 182 V C 2.059 178.225 176.094 0.119 0.000 1.065 182 V CA 1.285 63.654 62.300 0.115 0.000 1.083 182 V CB -0.563 31.315 31.823 0.092 0.000 0.692 182 V HN 0.479 nan 8.190 nan 0.000 0.468 183 E N 0.262 120.536 120.200 0.122 0.000 2.150 183 E HA -0.149 4.198 4.350 -0.006 0.000 0.193 183 E C 2.364 178.942 176.600 -0.035 0.000 0.985 183 E CA 1.271 57.709 56.400 0.064 0.000 0.814 183 E CB -0.064 29.687 29.700 0.085 0.000 0.752 183 E HN 0.572 nan 8.360 nan 0.000 0.466 184 R N -0.566 119.879 120.500 -0.091 0.000 2.173 184 R HA 0.064 4.400 4.340 -0.006 0.000 0.208 184 R C -0.193 175.772 176.300 -0.558 0.000 1.035 184 R CA 0.395 56.279 56.100 -0.360 0.000 1.004 184 R CB 0.417 30.416 30.300 -0.502 0.000 0.917 184 R HN -0.054 nan 8.270 nan 0.000 0.462 185 F N 1.032 120.974 119.950 -0.012 0.000 2.359 185 F HA 0.353 4.877 4.527 -0.006 0.000 0.369 185 F C -1.559 174.214 175.800 -0.045 0.000 1.084 185 F CA -2.505 55.477 58.000 -0.030 0.000 1.096 185 F CB 2.014 40.992 39.000 -0.037 0.000 1.335 185 F HN -0.087 nan 8.300 nan 0.000 0.457 186 P HA -0.136 nan 4.420 nan 0.000 0.228 186 P C 1.046 178.356 177.300 0.017 0.000 1.151 186 P CA 1.041 64.155 63.100 0.023 0.000 0.770 186 P CB 0.113 31.809 31.700 -0.006 0.000 0.786 187 S N -1.563 114.160 115.700 0.038 0.000 2.548 187 S HA 0.085 4.552 4.470 -0.006 0.000 0.215 187 S C 0.762 175.324 174.600 -0.062 0.000 0.976 187 S CA -0.368 57.825 58.200 -0.012 0.000 0.908 187 S CB -0.751 62.443 63.200 -0.011 0.000 0.781 187 S HN 0.017 nan 8.310 nan 0.000 0.519 188 L N 3.745 124.938 121.223 -0.050 0.000 2.295 188 L HA 0.468 4.804 4.340 -0.006 0.000 0.288 188 L C 0.765 177.545 176.870 -0.149 0.000 1.079 188 L CA 0.549 55.316 54.840 -0.123 0.000 0.830 188 L CB 0.582 42.589 42.059 -0.088 0.000 1.200 188 L HN 0.359 nan 8.230 nan 0.000 0.438 189 T N 0.753 115.167 114.554 -0.233 0.000 2.969 189 T HA 0.405 4.751 4.350 -0.006 0.000 0.258 189 T C 0.696 175.166 174.700 -0.383 0.000 0.962 189 T CA -0.403 61.554 62.100 -0.238 0.000 0.903 189 T CB 0.238 69.002 68.868 -0.173 0.000 1.177 189 T HN 0.332 nan 8.240 nan 0.000 0.511 190 R N 0.952 121.096 120.500 -0.592 0.000 2.561 190 R HA 0.693 5.030 4.340 -0.006 0.000 0.297 190 R C -1.290 174.471 176.300 -0.898 0.000 0.969 190 R CA -0.927 54.623 56.100 -0.917 0.000 0.879 190 R CB 1.759 31.215 30.300 -1.407 0.000 1.178 190 R HN 0.376 nan 8.270 nan 0.000 0.445 191 I N 3.444 123.493 120.570 -0.868 0.000 2.447 191 I HA 0.424 4.590 4.170 -0.006 0.000 0.287 191 I C -0.647 175.040 176.117 -0.717 0.000 1.023 191 I CA -0.569 60.320 61.300 -0.685 0.000 1.083 191 I CB 1.356 39.138 38.000 -0.365 0.000 1.245 191 I HN 0.325 nan 8.210 nan 0.000 0.434 192 F N 4.506 124.272 119.950 -0.308 0.000 2.495 192 F HA 0.626 5.150 4.527 -0.006 0.000 0.327 192 F C 0.019 175.893 175.800 0.123 0.000 1.103 192 F CA -0.615 57.360 58.000 -0.043 0.000 0.949 192 F CB 1.761 40.793 39.000 0.054 0.000 1.142 192 F HN 0.376 nan 8.300 nan 0.000 0.457 193 C N 1.100 120.630 119.300 0.384 0.000 2.889 193 C HA 0.821 5.277 4.460 -0.006 0.000 0.307 193 C C 0.860 175.973 174.990 0.205 0.000 1.251 193 C CA -0.800 58.369 59.018 0.251 0.000 1.593 193 C CB 1.161 28.976 27.740 0.124 0.000 2.104 193 C HN 1.040 nan 8.230 nan 0.000 0.476 194 G N -0.532 108.333 108.800 0.108 0.000 3.182 194 G HA2 0.445 4.401 3.960 -0.006 0.000 0.167 194 G HA3 0.445 4.401 3.960 -0.006 0.000 0.167 194 G C 0.479 175.290 174.900 -0.148 0.000 1.537 194 G CA 1.215 46.316 45.100 0.003 0.000 1.046 194 G HN 1.073 nan 8.290 nan 0.000 0.580 195 H N -1.228 117.548 119.070 -0.490 0.000 4.988 195 H HA -0.224 4.328 4.556 -0.006 0.000 0.062 195 H C 1.937 177.320 175.328 0.092 0.000 0.573 195 H CA 2.400 58.233 56.048 -0.357 0.000 0.989 195 H CB -1.224 28.171 29.762 -0.610 0.000 0.461 195 H HN 0.386 nan 8.280 nan 0.000 0.781 196 N N 1.097 119.845 118.700 0.079 0.000 2.459 196 N HA -0.030 4.706 4.740 -0.006 0.000 0.181 196 N C -0.293 175.325 175.510 0.181 0.000 1.046 196 N CA 1.153 54.261 53.050 0.097 0.000 0.904 196 N CB -0.132 38.424 38.487 0.115 0.000 0.964 196 N HN 0.658 nan 8.380 nan 0.000 0.444 197 H N -1.138 117.905 119.070 -0.046 0.000 2.626 197 H HA -0.163 4.390 4.556 -0.006 0.000 0.317 197 H C -0.458 174.856 175.328 -0.023 0.000 1.140 197 H CA 0.815 56.819 56.048 -0.072 0.000 1.134 197 H CB -1.495 28.170 29.762 -0.161 0.000 1.486 197 H HN 0.168 nan 8.280 nan 0.000 0.417 198 S N 0.023 115.775 115.700 0.087 0.000 2.552 198 S HA 0.401 4.867 4.470 -0.006 0.000 0.272 198 S C -0.928 173.716 174.600 0.073 0.000 1.150 198 S CA -0.951 57.303 58.200 0.090 0.000 0.849 198 S CB 1.944 65.228 63.200 0.140 0.000 1.113 198 S HN 0.309 nan 8.310 nan 0.000 0.458 199 L N 4.168 125.429 121.223 0.062 0.000 2.302 199 L HA 0.547 4.884 4.340 -0.006 0.000 0.285 199 L C 0.137 177.052 176.870 0.077 0.000 1.090 199 L CA 0.219 55.098 54.840 0.065 0.000 0.866 199 L CB 0.533 42.618 42.059 0.044 0.000 1.244 199 L HN 0.836 nan 8.230 nan 0.000 0.435 200 T N 3.121 117.738 114.554 0.105 0.000 2.856 200 T HA 0.771 5.118 4.350 -0.006 0.000 0.283 200 T C -0.451 174.315 174.700 0.110 0.000 1.008 200 T CA -0.848 61.313 62.100 0.102 0.000 0.997 200 T CB 1.680 70.648 68.868 0.166 0.000 0.992 200 T HN 0.525 nan 8.240 nan 0.000 0.454 201 M N 1.243 120.896 119.600 0.088 0.000 2.470 201 M HA 0.769 5.246 4.480 -0.006 0.000 0.285 201 M C -1.169 175.173 176.300 0.069 0.000 1.213 201 M CA -0.678 54.676 55.300 0.091 0.000 0.901 201 M CB 2.222 34.884 32.600 0.103 0.000 1.718 201 M HN 0.706 nan 8.290 nan 0.000 0.469 202 T N 0.153 114.744 114.554 0.062 0.000 2.840 202 T HA 0.381 4.728 4.350 -0.006 0.000 0.317 202 T C -1.977 172.751 174.700 0.047 0.000 1.401 202 T CA -0.420 61.715 62.100 0.059 0.000 1.028 202 T CB 2.611 71.525 68.868 0.078 0.000 1.317 202 T HN 0.840 nan 8.240 nan 0.000 0.495 203 Q N 1.739 121.569 119.800 0.049 0.000 2.337 203 Q HA 0.438 4.775 4.340 -0.006 0.000 0.266 203 Q C -1.860 174.197 176.000 0.095 0.000 1.023 203 Q CA -0.719 55.110 55.803 0.044 0.000 0.829 203 Q CB 2.373 31.116 28.738 0.009 0.000 1.306 203 Q HN 0.701 nan 8.270 nan 0.000 0.449 204 Y N 4.687 124.962 120.300 -0.042 0.000 2.338 204 Y HA 0.246 4.793 4.550 -0.006 0.000 0.328 204 Y C -0.053 175.821 175.900 -0.043 0.000 0.965 204 Y CA -0.222 57.857 58.100 -0.034 0.000 1.208 204 Y CB 0.396 38.836 38.460 -0.033 0.000 1.132 204 Y HN 0.743 nan 8.280 nan 0.000 0.469 205 R N 1.680 122.029 120.500 -0.251 0.000 3.923 205 R HA -0.333 4.003 4.340 -0.006 0.000 0.400 205 R C 0.999 177.260 176.300 -0.066 0.000 0.241 205 R CA 1.906 57.912 56.100 -0.158 0.000 1.284 205 R CB -1.327 28.907 30.300 -0.110 0.000 1.006 205 R HN 0.815 nan 8.270 nan 0.000 0.559 206 Q N 1.224 121.000 119.800 -0.039 0.000 2.432 206 Q HA 0.460 4.796 4.340 -0.006 0.000 0.205 206 Q C 0.487 176.453 176.000 -0.057 0.000 0.945 206 Q CA 1.127 56.905 55.803 -0.042 0.000 0.924 206 Q CB 0.341 29.055 28.738 -0.039 0.000 1.016 206 Q HN 0.568 nan 8.270 nan 0.000 0.503 207 A N 1.592 124.387 122.820 -0.041 0.000 2.309 207 A HA 0.431 4.748 4.320 -0.006 0.000 0.290 207 A C -0.594 176.933 177.584 -0.096 0.000 1.206 207 A CA -0.662 51.318 52.037 -0.096 0.000 0.850 207 A CB 0.230 19.182 19.000 -0.081 0.000 1.118 207 A HN 0.278 nan 8.150 nan 0.000 0.523 208 L N 4.818 125.940 121.223 -0.168 0.000 2.315 208 L HA 0.538 4.875 4.340 -0.006 0.000 0.283 208 L C -0.601 176.106 176.870 -0.272 0.000 1.089 208 L CA -0.249 54.498 54.840 -0.154 0.000 0.833 208 L CB -0.359 41.632 42.059 -0.114 0.000 1.170 208 L HN 0.534 nan 8.230 nan 0.000 0.442 209 I N 4.582 125.061 120.570 -0.153 0.000 2.362 209 I HA 0.445 4.611 4.170 -0.006 0.000 0.289 209 I C -0.004 176.096 176.117 -0.028 0.000 0.994 209 I CA -0.245 60.962 61.300 -0.155 0.000 1.158 209 I CB 1.702 39.652 38.000 -0.083 0.000 1.315 209 I HN 0.706 nan 8.210 nan 0.000 0.451 210 S N 3.839 119.561 115.700 0.036 0.000 2.548 210 S HA 0.602 5.068 4.470 -0.006 0.000 0.276 210 S C -0.340 174.410 174.600 0.251 0.000 1.129 210 S CA -0.573 57.744 58.200 0.195 0.000 0.931 210 S CB 1.527 64.928 63.200 0.335 0.000 1.068 210 S HN 0.720 nan 8.310 nan 0.000 0.480 211 T N 2.110 116.775 114.554 0.186 0.000 2.874 211 T HA 0.736 5.082 4.350 -0.006 0.000 0.281 211 T C -0.410 174.367 174.700 0.129 0.000 0.994 211 T CA -0.610 61.587 62.100 0.162 0.000 1.015 211 T CB 0.584 69.527 68.868 0.124 0.000 1.028 211 T HN 0.348 nan 8.240 nan 0.000 0.523 212 L N 2.451 123.710 121.223 0.060 0.000 2.334 212 L HA 0.547 4.883 4.340 -0.006 0.000 0.273 212 L C -2.094 174.741 176.870 -0.060 0.000 1.013 212 L CA -2.316 52.502 54.840 -0.038 0.000 0.816 212 L CB 1.585 43.536 42.059 -0.179 0.000 1.278 212 L HN 0.550 nan 8.230 nan 0.000 0.431 213 P HA 0.083 nan 4.420 nan 0.000 0.269 213 P C -0.212 176.997 177.300 -0.151 0.000 1.217 213 P CA -0.253 62.806 63.100 -0.068 0.000 0.783 213 P CB 0.394 32.066 31.700 -0.047 0.000 0.898 214 G N -0.020 108.668 108.800 -0.187 0.000 2.537 214 G HA2 0.301 4.258 3.960 -0.006 0.000 0.273 214 G HA3 0.301 4.258 3.960 -0.006 0.000 0.273 214 G C 1.166 175.982 174.900 -0.139 0.000 1.189 214 G CA -0.126 44.812 45.100 -0.269 0.000 0.881 214 G HN 0.528 nan 8.290 nan 0.000 0.535 215 T N -2.151 112.327 114.554 -0.125 0.000 3.035 215 T HA -0.019 4.327 4.350 -0.006 0.000 0.268 215 T C 1.469 176.134 174.700 -0.057 0.000 1.109 215 T CA 1.407 63.455 62.100 -0.086 0.000 1.119 215 T CB -0.043 68.767 68.868 -0.098 0.000 0.900 215 T HN 0.176 nan 8.240 nan 0.000 0.503 216 V N 0.842 120.734 119.914 -0.035 0.000 4.791 216 V HA 0.262 4.379 4.120 -0.006 0.000 0.158 216 V C 0.764 176.915 176.094 0.095 0.000 1.013 216 V CA -0.319 61.998 62.300 0.029 0.000 1.393 216 V CB -0.385 31.457 31.823 0.032 0.000 2.056 216 V HN 0.637 nan 8.190 nan 0.000 0.477 217 H N 1.892 120.957 119.070 -0.009 0.000 2.547 217 H HA 0.613 5.165 4.556 -0.006 0.000 0.362 217 H C -1.114 174.306 175.328 0.153 0.000 1.181 217 H CA -0.440 55.645 56.048 0.061 0.000 1.376 217 H CB 0.824 30.596 29.762 0.017 0.000 1.488 217 H HN 0.359 nan 8.280 nan 0.000 0.583 218 Q N 1.116 120.986 119.800 0.116 0.000 2.416 218 Q HA 0.478 4.814 4.340 -0.006 0.000 0.279 218 Q C -0.539 175.519 176.000 0.097 0.000 1.101 218 Q CA -1.210 54.642 55.803 0.081 0.000 0.830 218 Q CB 3.092 31.882 28.738 0.087 0.000 1.402 218 Q HN 0.565 nan 8.270 nan 0.000 0.445 219 V N 0.890 120.854 119.914 0.082 0.000 2.487 219 V HA 0.632 4.748 4.120 -0.006 0.000 0.298 219 V C -2.572 173.594 176.094 0.119 0.000 1.028 219 V CA -2.063 60.294 62.300 0.096 0.000 0.860 219 V CB 2.009 33.847 31.823 0.024 0.000 0.991 219 V HN 0.597 nan 8.190 nan 0.000 0.427 220 P HA 0.219 nan 4.420 nan 0.000 0.276 220 P C -1.475 175.940 177.300 0.192 0.000 1.252 220 P CA -0.222 62.961 63.100 0.137 0.000 0.802 220 P CB 0.629 32.377 31.700 0.079 0.000 1.035 221 Y N 0.870 121.213 120.300 0.072 0.000 2.383 221 Y HA 0.385 4.931 4.550 -0.005 0.000 0.344 221 Y C -0.653 175.305 175.900 0.098 0.000 0.986 221 Y CA -0.267 57.885 58.100 0.086 0.000 1.175 221 Y CB 0.387 38.895 38.460 0.079 0.000 1.152 221 Y HN 0.331 nan 8.280 nan 0.000 0.511 222 C N 5.965 125.311 119.300 0.076 0.000 2.507 222 C HA 0.223 4.679 4.460 -0.006 0.000 0.319 222 C C 1.221 176.211 174.990 -0.000 0.000 1.208 222 C CA -0.558 58.540 59.018 0.134 0.000 1.619 222 C CB 1.241 29.064 27.740 0.138 0.000 2.230 222 C HN 0.972 nan 8.230 nan 0.000 0.492 223 H N 0.292 119.399 119.070 0.062 0.000 2.451 223 H HA 0.026 4.578 4.556 -0.006 0.000 0.294 223 H C 1.577 176.916 175.328 0.018 0.000 1.028 223 H CA 1.615 57.685 56.048 0.037 0.000 1.349 223 H CB 0.584 30.437 29.762 0.151 0.000 1.444 223 H HN 0.799 nan 8.280 nan 0.000 0.538 224 E N 0.493 120.760 120.200 0.112 0.000 2.244 224 E HA -0.015 4.332 4.350 -0.006 0.000 0.196 224 E C -0.140 176.475 176.600 0.024 0.000 0.939 224 E CA 0.043 56.480 56.400 0.061 0.000 0.884 224 E CB 0.366 30.130 29.700 0.107 0.000 0.850 224 E HN 0.173 nan 8.360 nan 0.000 0.481 225 D N -0.542 119.888 120.400 0.050 0.000 2.280 225 D HA 0.059 4.696 4.640 -0.006 0.000 0.243 225 D C 0.310 176.605 176.300 -0.008 0.000 1.129 225 D CA 0.142 54.170 54.000 0.047 0.000 0.848 225 D CB 1.509 42.393 40.800 0.140 0.000 1.107 225 D HN 0.100 nan 8.370 nan 0.000 0.471 226 T N -0.207 114.314 114.554 -0.055 0.000 3.060 226 T HA 0.069 4.416 4.350 -0.006 0.000 0.249 226 T C 0.349 174.952 174.700 -0.162 0.000 1.079 226 T CA -0.523 61.523 62.100 -0.090 0.000 1.013 226 T CB -0.081 68.745 68.868 -0.071 0.000 0.975 226 T HN 0.192 nan 8.240 nan 0.000 0.518 227 D N 4.562 124.807 120.400 -0.259 0.000 2.662 227 D HA 0.063 4.700 4.640 -0.006 0.000 0.233 227 D C -2.050 173.900 176.300 -0.583 0.000 1.129 227 D CA -1.147 52.557 54.000 -0.494 0.000 0.851 227 D CB 0.805 41.098 40.800 -0.845 0.000 1.152 227 D HN 0.237 nan 8.370 nan 0.000 0.507 228 P HA -0.001 nan 4.420 nan 0.000 0.235 228 P C -0.733 176.484 177.300 -0.139 0.000 1.765 228 P CA -0.264 62.721 63.100 -0.191 0.000 1.034 228 P CB -0.551 31.096 31.700 -0.088 0.000 1.984 229 Y N 2.316 122.616 120.300 -0.001 0.000 2.457 229 Y HA 0.189 4.736 4.550 -0.005 0.000 0.341 229 Y C 1.169 177.106 175.900 0.061 0.000 1.240 229 Y CA 0.305 58.385 58.100 -0.035 0.000 1.437 229 Y CB 0.040 38.475 38.460 -0.043 0.000 1.328 229 Y HN 0.331 nan 8.280 nan 0.000 0.588 230 Y N -0.713 119.697 120.300 0.183 0.000 2.615 230 Y HA 0.747 5.294 4.550 -0.006 0.000 0.341 230 Y C -1.547 174.436 175.900 0.140 0.000 1.089 230 Y CA -1.822 56.358 58.100 0.133 0.000 1.049 230 Y CB 1.717 40.267 38.460 0.150 0.000 1.296 230 Y HN 0.552 nan 8.280 nan 0.000 0.470 231 D N 0.264 120.806 120.400 0.238 0.000 2.626 231 D HA 0.367 5.004 4.640 -0.006 0.000 0.278 231 D C -1.356 175.084 176.300 0.234 0.000 1.211 231 D CA -0.767 53.319 54.000 0.144 0.000 0.903 231 D CB 1.494 42.319 40.800 0.041 0.000 1.408 231 D HN 0.689 nan 8.370 nan 0.000 0.454 232 L N 1.143 122.471 121.223 0.175 0.000 3.084 232 L HA 0.298 4.635 4.340 -0.006 0.000 0.238 232 L C 0.264 177.196 176.870 0.103 0.000 1.327 232 L CA -0.456 54.479 54.840 0.158 0.000 1.094 232 L CB -0.323 41.834 42.059 0.162 0.000 1.477 232 L HN 0.517 nan 8.230 nan 0.000 0.514 233 S N -0.920 114.831 115.700 0.085 0.000 2.596 233 S HA 0.361 4.828 4.470 -0.006 0.000 0.260 233 S C -2.354 172.276 174.600 0.050 0.000 1.336 233 S CA -1.163 57.071 58.200 0.057 0.000 0.993 233 S CB 0.098 63.324 63.200 0.044 0.000 0.923 233 S HN 0.036 nan 8.310 nan 0.000 0.567 234 P HA 0.265 nan 4.420 nan 0.000 0.264 234 P C -0.766 176.541 177.300 0.013 0.000 1.183 234 P CA 0.167 63.281 63.100 0.023 0.000 0.763 234 P CB 0.134 31.840 31.700 0.012 0.000 0.807 235 A N 3.079 125.901 122.820 0.004 0.000 2.304 235 A HA 0.680 4.996 4.320 -0.006 0.000 0.301 235 A C 0.114 177.687 177.584 -0.018 0.000 1.132 235 A CA -0.027 52.003 52.037 -0.012 0.000 0.819 235 A CB 0.380 19.369 19.000 -0.018 0.000 1.094 235 A HN 0.563 nan 8.150 nan 0.000 0.492 236 S N -0.524 115.159 115.700 -0.028 0.000 2.671 236 S HA 0.761 5.227 4.470 -0.006 0.000 0.277 236 S C -0.241 174.330 174.600 -0.050 0.000 1.165 236 S CA -0.164 58.023 58.200 -0.020 0.000 0.822 236 S CB 0.721 63.906 63.200 -0.025 0.000 1.150 236 S HN 1.920 nan 8.310 nan 0.000 0.479 237 C N -0.213 119.058 119.300 -0.048 0.000 3.235 237 C HA 0.918 5.375 4.460 -0.006 0.000 0.351 237 C C -1.327 173.552 174.990 -0.186 0.000 1.520 237 C CA -0.894 58.043 59.018 -0.136 0.000 1.474 237 C CB 0.083 27.736 27.740 -0.145 0.000 2.019 237 C HN 0.781 nan 8.230 nan 0.000 0.446 238 L N 1.961 122.996 121.223 -0.312 0.000 2.313 238 L HA 0.648 4.985 4.340 -0.006 0.000 0.283 238 L C -0.182 176.299 176.870 -0.647 0.000 1.013 238 L CA -0.558 54.008 54.840 -0.457 0.000 0.816 238 L CB 1.545 43.304 42.059 -0.499 0.000 1.236 238 L HN 0.687 nan 8.230 nan 0.000 0.419 239 M N 3.831 122.942 119.600 -0.814 0.000 2.209 239 M HA 0.326 4.802 4.480 -0.006 0.000 0.355 239 M C -0.735 175.017 176.300 -0.913 0.000 1.171 239 M CA -0.251 54.490 55.300 -0.933 0.000 1.069 239 M CB 0.757 32.572 32.600 -1.308 0.000 1.622 239 M HN 0.516 nan 8.290 nan 0.000 0.459 240 H N 1.653 120.475 119.070 -0.413 0.000 2.511 240 H HA 0.555 5.108 4.556 -0.006 0.000 0.328 240 H C -0.467 174.515 175.328 -0.576 0.000 1.044 240 H CA -0.595 55.153 56.048 -0.500 0.000 1.212 240 H CB 1.771 31.267 29.762 -0.443 0.000 1.428 240 H HN 0.488 nan 8.280 nan 0.000 0.483 241 R N 2.493 122.765 120.500 -0.380 0.000 2.621 241 R HA 0.228 4.564 4.340 -0.006 0.000 0.292 241 R C -1.035 175.065 176.300 -0.332 0.000 0.969 241 R CA -1.112 54.820 56.100 -0.280 0.000 0.887 241 R CB 1.488 31.778 30.300 -0.018 0.000 1.180 241 R HN 0.525 nan 8.270 nan 0.000 0.450 242 Q N 2.619 122.256 119.800 -0.273 0.000 2.295 242 Q HA 0.245 4.581 4.340 -0.006 0.000 0.259 242 Q C -1.374 174.606 176.000 -0.033 0.000 0.976 242 Q CA -0.045 55.687 55.803 -0.118 0.000 0.923 242 Q CB 1.348 30.053 28.738 -0.054 0.000 1.185 242 Q HN 0.369 nan 8.270 nan 0.000 0.410 243 V N 5.653 125.574 119.914 0.012 0.000 2.289 243 V HA 0.560 4.676 4.120 -0.006 0.000 0.272 243 V C 0.987 177.106 176.094 0.042 0.000 1.026 243 V CA 0.088 62.402 62.300 0.024 0.000 0.807 243 V CB 0.066 31.904 31.823 0.024 0.000 1.044 243 V HN 1.042 nan 8.190 nan 0.000 0.443 244 G N 4.520 113.344 108.800 0.041 0.000 2.665 244 G HA2 -0.383 3.573 3.960 -0.006 0.000 0.326 244 G HA3 -0.383 3.573 3.960 -0.006 0.000 0.326 244 G C 0.784 175.723 174.900 0.065 0.000 1.231 244 G CA 1.065 46.193 45.100 0.048 0.000 0.992 244 G HN 0.644 nan 8.290 nan 0.000 0.549 245 E N 0.998 121.237 120.200 0.065 0.000 2.489 245 E HA 0.221 4.567 4.350 -0.006 0.000 0.193 245 E C 0.769 177.431 176.600 0.104 0.000 1.057 245 E CA 0.385 56.831 56.400 0.077 0.000 0.866 245 E CB 0.133 29.868 29.700 0.058 0.000 0.916 245 E HN 0.402 nan 8.360 nan 0.000 0.500 246 Q N -0.101 119.766 119.800 0.111 0.000 2.271 246 Q HA 0.143 4.479 4.340 -0.006 0.000 0.258 246 Q C -0.802 175.325 176.000 0.213 0.000 0.936 246 Q CA -0.440 55.455 55.803 0.152 0.000 0.909 246 Q CB 0.918 29.728 28.738 0.120 0.000 1.253 246 Q HN 0.266 nan 8.270 nan 0.000 0.440 247 W N 5.242 126.587 121.300 0.075 0.000 2.358 247 W HA 0.402 5.058 4.660 -0.006 0.000 0.307 247 W C -0.915 175.691 176.519 0.144 0.000 1.203 247 W CA -0.629 56.780 57.345 0.107 0.000 1.279 247 W CB 0.564 30.081 29.460 0.095 0.000 1.264 247 W HN 0.362 nan 8.180 nan 0.000 0.474 248 V N 4.058 124.054 119.914 0.137 0.000 2.628 248 V HA 0.711 4.827 4.120 -0.006 0.000 0.306 248 V C -0.552 175.675 176.094 0.222 0.000 1.045 248 V CA -0.581 61.858 62.300 0.232 0.000 0.905 248 V CB 1.718 33.643 31.823 0.170 0.000 0.997 248 V HN 0.413 nan 8.190 nan 0.000 0.436 249 S N 5.150 121.058 115.700 0.347 0.000 2.478 249 S HA 0.793 5.260 4.470 -0.006 0.000 0.312 249 S C -1.066 173.659 174.600 0.209 0.000 1.094 249 S CA -0.458 57.892 58.200 0.250 0.000 1.081 249 S CB 1.134 64.588 63.200 0.423 0.000 1.007 249 S HN 1.068 nan 8.310 nan 0.000 0.475 250 Y N 0.369 120.659 120.300 -0.016 0.000 2.477 250 Y HA 0.632 5.179 4.550 -0.006 0.000 0.347 250 Y C -0.385 175.495 175.900 -0.034 0.000 0.981 250 Y CA -1.316 56.778 58.100 -0.011 0.000 1.033 250 Y CB 0.931 39.386 38.460 -0.008 0.000 1.245 250 Y HN 0.544 nan 8.280 nan 0.000 0.455 251 Q N 3.765 123.621 119.800 0.093 0.000 2.293 251 Q HA 0.106 4.443 4.340 -0.006 0.000 0.263 251 Q C -1.197 174.856 176.000 0.087 0.000 1.002 251 Q CA -0.339 55.475 55.803 0.020 0.000 0.910 251 Q CB 0.470 29.218 28.738 0.017 0.000 1.185 251 Q HN 0.882 nan 8.270 nan 0.000 0.401 252 H N 3.429 122.461 119.070 -0.064 0.000 2.581 252 H HA 0.178 4.731 4.556 -0.005 0.000 0.308 252 H C -0.919 174.397 175.328 -0.020 0.000 1.040 252 H CA -0.214 55.826 56.048 -0.013 0.000 1.231 252 H CB 1.418 31.142 29.762 -0.064 0.000 1.396 252 H HN 0.728 nan 8.280 nan 0.000 0.467 253 S N 4.035 119.634 115.700 -0.168 0.000 2.560 253 S HA 0.063 4.530 4.470 -0.006 0.000 0.284 253 S C 1.090 175.703 174.600 0.022 0.000 1.327 253 S CA -0.402 57.758 58.200 -0.067 0.000 1.055 253 S CB 0.265 63.405 63.200 -0.100 0.000 0.868 253 S HN 0.742 nan 8.310 nan 0.000 0.506 254 L N 3.496 124.736 121.223 0.028 0.000 2.808 254 L HA 0.385 4.722 4.340 -0.006 0.000 0.246 254 L C 1.099 177.873 176.870 -0.160 0.000 1.153 254 L CA -0.262 54.571 54.840 -0.011 0.000 0.956 254 L CB -0.270 41.784 42.059 -0.008 0.000 1.270 254 L HN 0.718 nan 8.230 nan 0.000 0.528 255 A N -0.787 121.991 122.820 -0.071 0.000 2.296 255 A HA 0.368 4.684 4.320 -0.006 0.000 0.264 255 A C -0.464 176.991 177.584 -0.214 0.000 1.097 255 A CA -0.148 51.830 52.037 -0.098 0.000 0.811 255 A CB 0.155 19.203 19.000 0.081 0.000 1.072 255 A HN 0.205 nan 8.150 nan 0.000 0.495 256 H N -0.251 118.863 119.070 0.073 0.000 2.459 256 H HA 0.547 5.100 4.556 -0.006 0.000 0.332 256 H C -1.218 174.108 175.328 -0.003 0.000 1.094 256 H CA 0.268 56.255 56.048 -0.101 0.000 1.224 256 H CB 1.050 30.762 29.762 -0.084 0.000 1.449 256 H HN 0.678 nan 8.280 nan 0.000 0.484 257 Y N -0.787 119.565 120.300 0.088 0.000 2.670 257 Y HA 0.654 5.200 4.550 -0.006 0.000 0.334 257 Y C -0.730 175.177 175.900 0.012 0.000 1.185 257 Y CA -1.640 56.489 58.100 0.049 0.000 1.053 257 Y CB 0.399 38.876 38.460 0.028 0.000 1.298 257 Y HN 0.620 nan 8.280 nan 0.000 0.459 258 A N 1.155 124.145 122.820 0.285 0.000 2.425 258 A HA 0.709 5.026 4.320 -0.006 0.000 0.249 258 A C 0.733 178.281 177.584 -0.060 0.000 1.084 258 A CA 0.658 52.779 52.037 0.141 0.000 0.781 258 A CB -0.759 18.459 19.000 0.363 0.000 1.019 258 A HN 2.275 nan 8.150 nan 0.000 0.490 259 G N 1.572 109.951 108.800 -0.702 0.000 2.384 259 G HA2 0.271 4.228 3.960 -0.006 0.000 0.668 259 G HA3 0.271 4.228 3.960 -0.006 0.000 0.668 259 G C -3.065 171.505 174.900 -0.550 0.000 1.280 259 G CA -0.355 44.021 45.100 -1.206 0.000 0.992 259 G HN 0.978 nan 8.290 nan 0.000 0.512 260 P HA 0.669 nan 4.420 nan 0.000 0.281 260 P C -0.361 176.673 177.300 -0.443 0.000 1.264 260 P CA -0.610 62.285 63.100 -0.342 0.000 0.824 260 P CB 0.697 32.370 31.700 -0.045 0.000 1.092 261 W N -0.066 121.273 121.300 0.065 0.000 2.703 261 W HA 0.498 5.158 4.660 -0.000 0.000 0.359 261 W C -0.489 176.066 176.519 0.060 0.000 1.168 261 W CA -0.765 56.612 57.345 0.052 0.000 1.177 261 W CB 0.861 30.348 29.460 0.046 0.000 1.434 261 W HN 0.081 nan 8.180 nan 0.000 0.618 262 L N 1.133 122.535 121.223 0.298 0.000 2.322 262 L HA 0.273 4.609 4.340 -0.006 0.000 0.279 262 L C -0.416 176.577 176.870 0.205 0.000 1.036 262 L CA -1.115 53.850 54.840 0.208 0.000 0.807 262 L CB 0.810 42.951 42.059 0.136 0.000 1.226 262 L HN 0.268 nan 8.230 nan 0.000 0.433 263 Y N 2.919 123.269 120.300 0.083 0.000 2.377 263 Y HA 0.116 4.663 4.550 -0.006 0.000 0.330 263 Y C -0.222 175.699 175.900 0.035 0.000 1.108 263 Y CA -0.031 58.099 58.100 0.051 0.000 1.308 263 Y CB 0.655 39.137 38.460 0.038 0.000 1.216 263 Y HN 0.492 nan 8.280 nan 0.000 0.518 264 D N 6.277 126.309 120.400 -0.613 0.000 2.593 264 D HA 0.066 4.703 4.640 -0.006 0.000 0.251 264 D C 0.450 176.313 176.300 -0.728 0.000 1.140 264 D CA -0.260 53.452 54.000 -0.479 0.000 0.855 264 D CB 1.569 42.237 40.800 -0.220 0.000 1.267 264 D HN 0.830 nan 8.370 nan 0.000 0.532 265 E N 3.070 122.955 120.200 -0.526 0.000 2.114 265 E HA -0.210 4.137 4.350 -0.006 0.000 0.199 265 E C 1.093 177.570 176.600 -0.205 0.000 1.008 265 E CA 1.306 57.522 56.400 -0.306 0.000 0.810 265 E CB 0.258 29.916 29.700 -0.069 0.000 0.739 265 E HN 0.608 nan 8.360 nan 0.000 0.456 266 N N -0.008 118.595 118.700 -0.162 0.000 2.250 266 N HA -0.074 4.662 4.740 -0.006 0.000 0.181 266 N C 2.219 177.662 175.510 -0.112 0.000 1.017 266 N CA 0.747 53.735 53.050 -0.104 0.000 0.866 266 N CB -0.097 38.346 38.487 -0.074 0.000 0.985 266 N HN 0.218 nan 8.380 nan 0.000 0.429 267 I N 0.798 121.277 120.570 -0.152 0.000 2.315 267 I HA -0.197 3.969 4.170 -0.006 0.000 0.248 267 I C 2.664 178.700 176.117 -0.136 0.000 1.117 267 I CA 0.638 61.857 61.300 -0.135 0.000 1.404 267 I CB -0.209 37.703 38.000 -0.146 0.000 1.071 267 I HN 0.080 nan 8.210 nan 0.000 0.419 268 S N -0.242 115.342 115.700 -0.193 0.000 2.370 268 S HA -0.145 4.321 4.470 -0.006 0.000 0.226 268 S C 0.994 175.569 174.600 -0.042 0.000 1.033 268 S CA 1.023 59.158 58.200 -0.107 0.000 1.011 268 S CB -0.107 63.038 63.200 -0.092 0.000 0.852 268 S HN 0.503 nan 8.310 nan 0.000 0.457 269 C N 2.870 122.141 119.300 -0.048 0.000 3.164 269 C HA 0.523 4.979 4.460 -0.006 0.000 0.250 269 C C -2.550 172.421 174.990 -0.031 0.000 1.151 269 C CA -1.631 57.373 59.018 -0.024 0.000 1.449 269 C CB 0.159 27.898 27.740 -0.003 0.000 1.825 269 C HN 0.451 nan 8.230 nan 0.000 0.478 270 P HA 0.375 nan 4.420 nan 0.000 0.272 270 P C 0.316 177.602 177.300 -0.023 0.000 1.223 270 P CA 0.415 63.495 63.100 -0.033 0.000 0.784 270 P CB 0.744 32.423 31.700 -0.035 0.000 0.923 271 T N 0.000 114.541 114.554 -0.021 0.000 3.816 271 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 271 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 271 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 271 T HN 0.000 nan 8.240 nan 0.000 0.658