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 3d03_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 0.000 176.103 176.300 -0.329 0.000 1.140 1 M CA 0.000 55.089 55.300 -0.351 0.000 0.988 1 M CB 0.000 32.219 32.600 -0.635 0.000 1.302 2 L N 5.827 126.876 121.223 -0.290 0.000 2.372 2 L HA 0.725 5.053 4.340 -0.021 0.000 0.274 2 L C -2.172 174.545 176.870 -0.254 0.000 0.988 2 L CA -0.364 54.336 54.840 -0.235 0.000 0.833 2 L CB 1.682 43.673 42.059 -0.113 0.000 1.236 2 L HN 0.673 nan 8.230 nan 0.000 0.410 3 L N 4.653 125.721 121.223 -0.259 0.000 2.329 3 L HA 0.818 5.146 4.340 -0.021 0.000 0.279 3 L C 0.061 176.821 176.870 -0.184 0.000 1.014 3 L CA -0.635 54.108 54.840 -0.163 0.000 0.814 3 L CB 1.538 43.580 42.059 -0.028 0.000 1.257 3 L HN 0.756 nan 8.230 nan 0.000 0.424 4 A N 2.220 124.918 122.820 -0.203 0.000 2.274 4 A HA 0.558 4.865 4.320 -0.021 0.000 0.309 4 A C -1.006 176.542 177.584 -0.061 0.000 1.226 4 A CA -0.237 51.667 52.037 -0.221 0.000 0.853 4 A CB 0.030 18.843 19.000 -0.313 0.000 1.146 4 A HN 0.715 nan 8.150 nan 0.000 0.518 5 H N 3.261 122.227 119.070 -0.174 0.000 2.762 5 H HA 0.589 5.132 4.556 -0.021 0.000 0.310 5 H C -0.655 174.641 175.328 -0.053 0.000 1.004 5 H CA -1.131 54.888 56.048 -0.047 0.000 1.267 5 H CB 0.408 30.206 29.762 0.060 0.000 1.437 5 H HN 0.686 nan 8.280 nan 0.000 0.498 6 I N 0.934 121.620 120.570 0.194 0.000 3.100 6 I HA 0.792 4.949 4.170 -0.021 0.000 0.312 6 I C -0.570 175.595 176.117 0.080 0.000 1.063 6 I CA -1.015 60.303 61.300 0.029 0.000 1.031 6 I CB 2.169 40.173 38.000 0.007 0.000 1.243 6 I HN 0.432 nan 8.210 nan 0.000 0.483 7 S N 0.234 115.922 115.700 -0.021 0.000 2.547 7 S HA 0.357 4.815 4.470 -0.021 0.000 0.270 7 S C -1.442 173.099 174.600 -0.097 0.000 1.150 7 S CA -0.392 57.808 58.200 0.000 0.000 0.850 7 S CB 1.084 64.267 63.200 -0.029 0.000 1.118 7 S HN 0.924 nan 8.310 nan 0.000 0.461 8 D N 1.128 121.486 120.400 -0.070 0.000 2.746 8 D HA -0.139 4.489 4.640 -0.021 0.000 0.241 8 D C 1.099 177.335 176.300 -0.105 0.000 1.140 8 D CA 1.251 55.163 54.000 -0.148 0.000 0.707 8 D CB -1.122 39.414 40.800 -0.439 0.000 1.034 8 D HN 0.600 nan 8.370 nan 0.000 0.423 9 T N -3.825 110.619 114.554 -0.183 0.000 2.904 9 T HA -0.205 4.132 4.350 -0.021 0.000 0.267 9 T C 1.001 175.499 174.700 -0.337 0.000 1.059 9 T CA 1.030 62.921 62.100 -0.350 0.000 1.137 9 T CB -0.075 68.470 68.868 -0.539 0.000 0.879 9 T HN 0.583 nan 8.240 nan 0.000 0.467 10 H N 0.868 119.781 119.070 -0.262 0.000 2.713 10 H HA -0.123 4.420 4.556 -0.021 0.000 0.311 10 H C -0.627 174.563 175.328 -0.230 0.000 1.175 10 H CA 0.524 56.456 56.048 -0.193 0.000 1.143 10 H CB -2.312 27.390 29.762 -0.101 0.000 1.434 10 H HN 0.421 nan 8.280 nan 0.000 0.418 11 F N 0.579 120.482 119.950 -0.078 0.000 2.646 11 F HA -0.028 4.486 4.527 -0.021 0.000 0.363 11 F C 1.637 177.353 175.800 -0.139 0.000 1.143 11 F CA 1.053 58.984 58.000 -0.114 0.000 1.356 11 F CB 0.413 39.323 39.000 -0.150 0.000 1.055 11 F HN 0.049 nan 8.300 nan 0.000 0.606 12 R N 0.481 121.037 120.500 0.094 0.000 2.923 12 R HA 0.461 4.789 4.340 -0.021 0.000 0.252 12 R C -0.292 176.002 176.300 -0.011 0.000 1.130 12 R CA -0.802 55.295 56.100 -0.005 0.000 1.043 12 R CB 1.469 31.738 30.300 -0.050 0.000 1.205 12 R HN 0.711 nan 8.270 nan 0.000 0.495 13 S N 0.149 115.827 115.700 -0.037 0.000 2.596 13 S HA 0.205 4.663 4.470 -0.021 0.000 0.260 13 S C 0.431 175.016 174.600 -0.026 0.000 1.336 13 S CA -0.571 57.603 58.200 -0.043 0.000 0.993 13 S CB 0.808 63.985 63.200 -0.038 0.000 0.923 13 S HN 0.462 nan 8.310 nan 0.000 0.567 14 R N -0.015 120.468 120.500 -0.028 0.000 2.538 14 R HA 0.359 4.686 4.340 -0.021 0.000 0.282 14 R C 1.617 177.913 176.300 -0.007 0.000 1.009 14 R CA 1.361 57.451 56.100 -0.017 0.000 1.063 14 R CB -0.526 29.762 30.300 -0.020 0.000 0.945 14 R HN 1.198 nan 8.270 nan 0.000 0.414 15 G N 2.425 111.225 108.800 -0.001 0.000 2.212 15 G HA2 -0.247 3.700 3.960 -0.021 0.000 0.266 15 G HA3 -0.247 3.700 3.960 -0.021 0.000 0.266 15 G C -0.148 174.753 174.900 0.002 0.000 0.978 15 G CA 0.339 45.441 45.100 0.003 0.000 0.632 15 G HN 0.566 nan 8.290 nan 0.000 0.537 16 E N 0.607 120.804 120.200 -0.005 0.000 2.283 16 E HA 0.602 4.939 4.350 -0.021 0.000 0.271 16 E C 0.304 176.885 176.600 -0.031 0.000 1.031 16 E CA -0.278 56.115 56.400 -0.013 0.000 0.868 16 E CB 1.164 30.853 29.700 -0.018 0.000 1.094 16 E HN 0.448 nan 8.360 nan 0.000 0.401 17 K N 0.993 121.366 120.400 -0.045 0.000 2.259 17 K HA 0.390 4.697 4.320 -0.021 0.000 0.249 17 K C -0.097 176.390 176.600 -0.189 0.000 0.942 17 K CA -0.943 55.285 56.287 -0.098 0.000 0.816 17 K CB 1.892 34.359 32.500 -0.055 0.000 1.155 17 K HN 0.298 nan 8.250 nan 0.000 0.428 18 L N 4.402 125.413 121.223 -0.354 0.000 2.534 18 L HA -0.066 4.261 4.340 -0.021 0.000 0.271 18 L C -0.431 176.027 176.870 -0.688 0.000 1.178 18 L CA 0.620 55.061 54.840 -0.665 0.000 0.907 18 L CB -0.356 41.113 42.059 -0.984 0.000 1.164 18 L HN 0.763 nan 8.230 nan 0.000 0.482 19 Y N 2.530 122.672 120.300 -0.264 0.000 4.604 19 Y HA -0.263 4.274 4.550 -0.021 0.000 0.230 19 Y C 1.460 177.385 175.900 0.043 0.000 1.066 19 Y CA 1.001 59.012 58.100 -0.149 0.000 1.990 19 Y CB -2.323 35.990 38.460 -0.244 0.000 1.619 19 Y HN 0.870 nan 8.280 nan 0.000 0.649 20 G N -0.959 107.902 108.800 0.102 0.000 2.199 20 G HA2 -0.350 3.598 3.960 -0.021 0.000 0.254 20 G HA3 -0.350 3.598 3.960 -0.021 0.000 0.254 20 G C 0.506 175.549 174.900 0.238 0.000 0.982 20 G CA 0.510 45.712 45.100 0.169 0.000 0.632 20 G HN 1.148 nan 8.290 nan 0.000 0.529 21 F N -1.395 118.583 119.950 0.048 0.000 2.964 21 F HA 0.573 5.088 4.527 -0.021 0.000 0.371 21 F C 0.317 176.134 175.800 0.028 0.000 1.026 21 F CA -1.139 56.889 58.000 0.047 0.000 1.106 21 F CB 0.347 39.394 39.000 0.078 0.000 1.135 21 F HN 0.078 nan 8.300 nan 0.000 0.557 22 I N 3.253 123.531 120.570 -0.487 0.000 2.297 22 I HA 0.163 4.320 4.170 -0.021 0.000 0.291 22 I C -0.292 175.686 176.117 -0.232 0.000 1.033 22 I CA -0.400 60.681 61.300 -0.364 0.000 1.253 22 I CB 0.648 38.317 38.000 -0.552 0.000 1.396 22 I HN 0.015 nan 8.210 nan 0.000 0.476 23 D N 6.885 127.226 120.400 -0.098 0.000 2.551 23 D HA 0.042 4.669 4.640 -0.021 0.000 0.223 23 D C 1.365 177.623 176.300 -0.070 0.000 1.144 23 D CA -0.128 53.835 54.000 -0.063 0.000 1.025 23 D CB 0.684 41.480 40.800 -0.006 0.000 1.085 23 D HN 0.433 nan 8.370 nan 0.000 0.506 24 V N 1.634 121.472 119.914 -0.127 0.000 2.332 24 V HA -0.269 3.838 4.120 -0.021 0.000 0.248 24 V C 1.807 177.854 176.094 -0.080 0.000 1.055 24 V CA 1.281 63.497 62.300 -0.140 0.000 1.038 24 V CB -0.567 31.128 31.823 -0.213 0.000 0.651 24 V HN 0.240 nan 8.190 nan 0.000 0.450 25 N N 1.774 120.486 118.700 0.021 0.000 2.084 25 N HA -0.058 4.669 4.740 -0.021 0.000 0.190 25 N C 1.973 177.557 175.510 0.123 0.000 1.030 25 N CA 2.211 55.359 53.050 0.163 0.000 0.849 25 N CB -0.832 37.741 38.487 0.143 0.000 1.012 25 N HN 0.644 nan 8.380 nan 0.000 0.423 26 A N 0.902 123.759 122.820 0.061 0.000 1.873 26 A HA 0.108 4.415 4.320 -0.021 0.000 0.215 26 A C 2.357 179.975 177.584 0.056 0.000 1.186 26 A CA 1.867 53.938 52.037 0.056 0.000 0.616 26 A CB -0.986 18.038 19.000 0.040 0.000 0.823 26 A HN 0.303 nan 8.150 nan 0.000 0.442 27 A N 0.424 123.262 122.820 0.030 0.000 1.883 27 A HA -0.268 4.040 4.320 -0.021 0.000 0.217 27 A C 1.894 179.489 177.584 0.018 0.000 1.186 27 A CA 2.008 54.059 52.037 0.022 0.000 0.624 27 A CB -0.944 18.052 19.000 -0.008 0.000 0.822 27 A HN 0.716 nan 8.150 nan 0.000 0.444 28 N N -0.199 118.499 118.700 -0.004 0.000 2.244 28 N HA 0.023 4.751 4.740 -0.021 0.000 0.183 28 N C 1.871 177.459 175.510 0.130 0.000 1.016 28 N CA 0.959 54.018 53.050 0.015 0.000 0.866 28 N CB -0.233 38.178 38.487 -0.125 0.000 0.980 28 N HN 0.502 nan 8.380 nan 0.000 0.430 29 A N 0.913 123.822 122.820 0.147 0.000 1.930 29 A HA -0.199 4.108 4.320 -0.021 0.000 0.217 29 A C 1.934 179.574 177.584 0.092 0.000 1.175 29 A CA 1.463 53.572 52.037 0.121 0.000 0.627 29 A CB -0.431 18.628 19.000 0.098 0.000 0.815 29 A HN 0.238 nan 8.150 nan 0.000 0.443 30 D N 0.118 120.571 120.400 0.089 0.000 2.084 30 D HA -0.132 4.495 4.640 -0.021 0.000 0.194 30 D C 1.991 178.347 176.300 0.094 0.000 0.990 30 D CA 1.770 55.831 54.000 0.103 0.000 0.826 30 D CB -0.355 40.526 40.800 0.135 0.000 0.971 30 D HN 0.151 nan 8.370 nan 0.000 0.453 31 V N 0.478 120.433 119.914 0.069 0.000 2.282 31 V HA -0.266 3.841 4.120 -0.021 0.000 0.249 31 V C 2.861 178.996 176.094 0.068 0.000 1.057 31 V CA 1.575 63.907 62.300 0.053 0.000 1.032 31 V CB -0.590 31.247 31.823 0.024 0.000 0.645 31 V HN 0.120 nan 8.190 nan 0.000 0.447 32 V N -0.511 119.455 119.914 0.086 0.000 2.343 32 V HA -0.255 3.853 4.120 -0.021 0.000 0.247 32 V C 2.554 178.707 176.094 0.097 0.000 1.051 32 V CA 2.422 64.781 62.300 0.097 0.000 1.036 32 V CB -0.556 31.331 31.823 0.106 0.000 0.654 32 V HN 0.554 nan 8.190 nan 0.000 0.451 33 S N -1.067 114.684 115.700 0.085 0.000 2.383 33 S HA -0.209 4.249 4.470 -0.021 0.000 0.227 33 S C 1.967 176.619 174.600 0.087 0.000 1.026 33 S CA 1.243 59.490 58.200 0.077 0.000 0.981 33 S CB -0.215 63.022 63.200 0.062 0.000 0.818 33 S HN 0.653 nan 8.310 nan 0.000 0.472 34 Q N 0.610 120.466 119.800 0.093 0.000 2.084 34 Q HA -0.059 4.268 4.340 -0.021 0.000 0.202 34 Q C 2.147 178.200 176.000 0.087 0.000 0.978 34 Q CA 1.156 57.017 55.803 0.098 0.000 0.844 34 Q CB -0.362 28.437 28.738 0.102 0.000 0.898 34 Q HN 0.474 nan 8.270 nan 0.000 0.426 35 L N 0.714 121.982 121.223 0.075 0.000 2.046 35 L HA -0.192 4.135 4.340 -0.021 0.000 0.208 35 L C 1.881 178.885 176.870 0.222 0.000 1.077 35 L CA 0.742 55.612 54.840 0.050 0.000 0.747 35 L CB -0.469 41.581 42.059 -0.016 0.000 0.896 35 L HN 0.249 nan 8.230 nan 0.000 0.432 36 N N 0.278 119.125 118.700 0.245 0.000 2.289 36 N HA -0.118 4.610 4.740 -0.021 0.000 0.184 36 N C 1.547 177.132 175.510 0.126 0.000 1.016 36 N CA 1.341 54.514 53.050 0.205 0.000 0.872 36 N CB -0.121 38.419 38.487 0.089 0.000 0.973 36 N HN 0.297 nan 8.380 nan 0.000 0.433 37 A N -0.008 122.875 122.820 0.106 0.000 2.275 37 A HA 0.213 4.520 4.320 -0.021 0.000 0.212 37 A C 0.650 178.279 177.584 0.076 0.000 1.201 37 A CA -0.296 51.785 52.037 0.073 0.000 0.843 37 A CB -0.125 18.911 19.000 0.060 0.000 0.873 37 A HN 0.140 nan 8.150 nan 0.000 0.492 38 L N 0.573 121.853 121.223 0.094 0.000 2.540 38 L HA 0.032 4.359 4.340 -0.021 0.000 0.276 38 L C 1.669 178.581 176.870 0.070 0.000 1.212 38 L CA -0.285 54.596 54.840 0.069 0.000 0.893 38 L CB 0.400 42.475 42.059 0.026 0.000 1.138 38 L HN 0.405 nan 8.230 nan 0.000 0.491 39 R N 1.816 122.351 120.500 0.058 0.000 2.066 39 R HA -0.062 4.265 4.340 -0.021 0.000 0.232 39 R C 0.013 176.343 176.300 0.050 0.000 1.131 39 R CA 1.013 57.143 56.100 0.049 0.000 0.955 39 R CB 0.053 30.378 30.300 0.043 0.000 0.851 39 R HN 0.641 nan 8.270 nan 0.000 0.432 40 E N 1.903 122.131 120.200 0.048 0.000 2.044 40 E HA 0.132 4.469 4.350 -0.021 0.000 0.282 40 E C -0.696 175.933 176.600 0.049 0.000 1.031 40 E CA -0.186 56.241 56.400 0.045 0.000 0.824 40 E CB 0.938 30.662 29.700 0.041 0.000 1.076 40 E HN 0.097 nan 8.360 nan 0.000 0.395 41 R N 3.999 124.548 120.500 0.082 0.000 2.298 41 R HA 0.212 4.539 4.340 -0.021 0.000 0.310 41 R C -2.182 174.189 176.300 0.118 0.000 1.068 41 R CA -1.840 54.356 56.100 0.160 0.000 0.957 41 R CB 0.091 30.514 30.300 0.205 0.000 1.003 41 R HN 0.291 nan 8.270 nan 0.000 0.454 42 P HA -0.018 nan 4.420 nan 0.000 0.269 42 P C -0.120 177.227 177.300 0.079 0.000 1.215 42 P CA -0.151 62.897 63.100 -0.086 0.000 0.780 42 P CB 0.675 32.161 31.700 -0.357 0.000 0.898 43 D N -0.024 120.413 120.400 0.062 0.000 2.224 43 D HA 0.080 4.707 4.640 -0.021 0.000 0.205 43 D C 0.669 177.114 176.300 0.241 0.000 0.965 43 D CA 1.240 55.358 54.000 0.196 0.000 0.852 43 D CB 0.287 41.244 40.800 0.263 0.000 0.947 43 D HN 0.447 nan 8.370 nan 0.000 0.494 44 A N -0.446 122.448 122.820 0.124 0.000 2.601 44 A HA 0.531 4.839 4.320 -0.021 0.000 0.291 44 A C -1.522 176.036 177.584 -0.043 0.000 1.075 44 A CA -0.596 51.515 52.037 0.124 0.000 0.671 44 A CB 1.525 20.719 19.000 0.324 0.000 1.277 44 A HN -0.119 nan 8.150 nan 0.000 0.417 45 V N 0.826 120.712 119.914 -0.047 0.000 2.487 45 V HA 0.545 4.652 4.120 -0.021 0.000 0.298 45 V C -0.431 175.650 176.094 -0.023 0.000 1.028 45 V CA -0.574 61.673 62.300 -0.089 0.000 0.860 45 V CB 1.475 33.227 31.823 -0.118 0.000 0.991 45 V HN 0.725 nan 8.190 nan 0.000 0.427 46 V N 5.347 125.254 119.914 -0.013 0.000 2.472 46 V HA 0.517 4.624 4.120 -0.021 0.000 0.290 46 V C -0.226 175.923 176.094 0.092 0.000 1.037 46 V CA -0.531 61.744 62.300 -0.041 0.000 0.908 46 V CB 1.958 33.569 31.823 -0.355 0.000 0.985 46 V HN 0.612 nan 8.190 nan 0.000 0.454 47 V N 3.828 123.811 119.914 0.116 0.000 2.380 47 V HA 0.272 4.379 4.120 -0.021 0.000 0.286 47 V C 0.451 176.698 176.094 0.256 0.000 1.015 47 V CA -0.345 62.070 62.300 0.192 0.000 0.834 47 V CB 1.671 33.583 31.823 0.147 0.000 1.009 47 V HN 0.975 nan 8.190 nan 0.000 0.428 48 S N 2.740 118.655 115.700 0.358 0.000 3.149 48 S HA 0.626 5.083 4.470 -0.021 0.000 0.228 48 S C 0.697 175.528 174.600 0.385 0.000 1.393 48 S CA 0.092 58.541 58.200 0.415 0.000 1.224 48 S CB -0.003 63.556 63.200 0.598 0.000 1.112 48 S HN 1.824 nan 8.310 nan 0.000 0.502 49 G N 1.032 109.988 108.800 0.261 0.000 2.661 49 G HA2 0.062 4.010 3.960 -0.021 0.000 0.685 49 G HA3 0.062 4.010 3.960 -0.021 0.000 0.685 49 G C -0.685 174.184 174.900 -0.052 0.000 1.298 49 G CA -0.494 44.655 45.100 0.081 0.000 0.855 49 G HN 0.424 nan 8.290 nan 0.000 0.560 50 D N -0.775 119.454 120.400 -0.285 0.000 2.740 50 D HA -0.167 4.460 4.640 -0.021 0.000 0.231 50 D C 1.786 177.927 176.300 -0.265 0.000 1.194 50 D CA 1.165 54.982 54.000 -0.305 0.000 0.673 50 D CB -0.724 39.809 40.800 -0.445 0.000 0.995 50 D HN 0.634 nan 8.370 nan 0.000 0.411 51 I N -1.117 119.445 120.570 -0.013 0.000 2.202 51 I HA -0.174 3.984 4.170 -0.021 0.000 0.242 51 I C 1.580 177.710 176.117 0.021 0.000 1.091 51 I CA 1.062 62.413 61.300 0.084 0.000 1.368 51 I CB -0.286 37.867 38.000 0.255 0.000 1.058 51 I HN 0.141 nan 8.210 nan 0.000 0.410 52 V N -2.096 117.752 119.914 -0.110 0.000 2.994 52 V HA 0.372 4.479 4.120 -0.021 0.000 0.318 52 V C 0.601 176.622 176.094 -0.121 0.000 1.085 52 V CA -0.670 61.520 62.300 -0.183 0.000 0.998 52 V CB 1.779 33.281 31.823 -0.535 0.000 1.063 52 V HN 0.079 nan 8.190 nan 0.000 0.447 53 N N 0.514 119.201 118.700 -0.022 0.000 2.368 53 N HA 0.042 4.770 4.740 -0.021 0.000 0.176 53 N C 1.050 176.715 175.510 0.259 0.000 1.021 53 N CA 1.825 54.974 53.050 0.165 0.000 0.888 53 N CB 0.117 38.670 38.487 0.109 0.000 0.995 53 N HN 0.799 nan 8.380 nan 0.000 0.437 54 C N -1.150 118.208 119.300 0.097 0.000 3.559 54 C HA 0.548 4.996 4.460 -0.021 0.000 0.314 54 C C 1.085 176.114 174.990 0.066 0.000 1.419 54 C CA -0.066 59.005 59.018 0.088 0.000 1.775 54 C CB -0.415 27.354 27.740 0.049 0.000 2.430 54 C HN 0.583 nan 8.230 nan 0.000 0.686 55 G N 2.141 110.968 108.800 0.046 0.000 2.246 55 G HA2 -0.237 3.710 3.960 -0.021 0.000 0.273 55 G HA3 -0.237 3.710 3.960 -0.021 0.000 0.273 55 G C -0.175 174.814 174.900 0.148 0.000 1.055 55 G CA -0.002 45.176 45.100 0.130 0.000 0.851 55 G HN 0.631 nan 8.290 nan 0.000 0.500 56 R N -0.551 119.968 120.500 0.032 0.000 2.604 56 R HA 0.447 4.775 4.340 -0.021 0.000 0.287 56 R C -1.451 174.868 176.300 0.032 0.000 0.970 56 R CA -2.023 54.102 56.100 0.043 0.000 0.946 56 R CB 1.575 31.875 30.300 -0.000 0.000 1.127 56 R HN -0.015 nan 8.270 nan 0.000 0.473 57 P HA -0.199 nan 4.420 nan 0.000 0.216 57 P C 0.591 177.762 177.300 -0.216 0.000 1.153 57 P CA 1.252 64.322 63.100 -0.050 0.000 0.858 57 P CB 0.343 32.087 31.700 0.075 0.000 0.789 58 E N -0.264 119.872 120.200 -0.107 0.000 2.268 58 E HA -0.147 4.191 4.350 -0.021 0.000 0.195 58 E C 1.840 178.341 176.600 -0.165 0.000 0.995 58 E CA 0.849 57.182 56.400 -0.111 0.000 0.836 58 E CB -0.378 29.291 29.700 -0.051 0.000 0.763 58 E HN 0.489 nan 8.360 nan 0.000 0.491 59 E N -0.378 119.702 120.200 -0.200 0.000 2.072 59 E HA -0.142 4.195 4.350 -0.021 0.000 0.190 59 E C 1.784 178.146 176.600 -0.397 0.000 0.982 59 E CA 0.649 56.893 56.400 -0.259 0.000 0.803 59 E CB -0.206 29.325 29.700 -0.283 0.000 0.755 59 E HN 0.287 nan 8.360 nan 0.000 0.453 60 Y N 1.295 121.366 120.300 -0.381 0.000 2.274 60 Y HA -0.229 4.309 4.550 -0.021 0.000 0.290 60 Y C 2.555 178.132 175.900 -0.539 0.000 1.145 60 Y CA 1.380 59.156 58.100 -0.541 0.000 1.203 60 Y CB -0.354 37.600 38.460 -0.842 0.000 0.984 60 Y HN 0.055 nan 8.280 nan 0.000 0.533 61 Q N -0.016 119.547 119.800 -0.395 0.000 2.061 61 Q HA -0.153 4.174 4.340 -0.021 0.000 0.204 61 Q C 2.277 178.179 176.000 -0.163 0.000 0.984 61 Q CA 2.142 57.859 55.803 -0.143 0.000 0.846 61 Q CB -0.442 28.250 28.738 -0.076 0.000 0.902 61 Q HN 0.306 nan 8.270 nan 0.000 0.421 62 V N 0.471 120.243 119.914 -0.236 0.000 2.295 62 V HA -0.281 3.826 4.120 -0.021 0.000 0.246 62 V C 2.240 177.973 176.094 -0.602 0.000 1.049 62 V CA 1.780 63.894 62.300 -0.310 0.000 1.024 62 V CB -1.228 30.456 31.823 -0.232 0.000 0.648 62 V HN 0.541 nan 8.190 nan 0.000 0.447 63 A N 0.090 122.451 122.820 -0.765 0.000 1.883 63 A HA -0.286 4.021 4.320 -0.021 0.000 0.217 63 A C 2.437 179.729 177.584 -0.487 0.000 1.186 63 A CA 2.216 53.652 52.037 -1.001 0.000 0.624 63 A CB -0.635 18.057 19.000 -0.514 0.000 0.822 63 A HN 0.479 nan 8.150 nan 0.000 0.444 64 R N -0.500 119.852 120.500 -0.247 0.000 2.081 64 R HA -0.201 4.126 4.340 -0.021 0.000 0.235 64 R C 2.427 178.647 176.300 -0.133 0.000 1.131 64 R CA 1.887 57.916 56.100 -0.119 0.000 0.960 64 R CB -0.364 29.950 30.300 0.023 0.000 0.856 64 R HN 0.754 nan 8.270 nan 0.000 0.436 65 Q N 0.314 120.022 119.800 -0.154 0.000 2.046 65 Q HA -0.144 4.184 4.340 -0.021 0.000 0.200 65 Q C 2.113 178.036 176.000 -0.127 0.000 0.975 65 Q CA 1.682 57.414 55.803 -0.119 0.000 0.836 65 Q CB -0.010 28.665 28.738 -0.104 0.000 0.896 65 Q HN 0.452 nan 8.270 nan 0.000 0.428 66 I N 0.393 120.837 120.570 -0.211 0.000 2.235 66 I HA -0.255 3.902 4.170 -0.021 0.000 0.241 66 I C 2.230 178.311 176.117 -0.061 0.000 1.085 66 I CA 0.676 61.899 61.300 -0.128 0.000 1.378 66 I CB -0.147 37.781 38.000 -0.120 0.000 1.076 66 I HN 0.219 nan 8.210 nan 0.000 0.415 67 L N 0.520 121.679 121.223 -0.106 0.000 2.131 67 L HA -0.115 4.213 4.340 -0.021 0.000 0.210 67 L C 2.572 179.423 176.870 -0.031 0.000 1.092 67 L CA 1.361 56.189 54.840 -0.019 0.000 0.759 67 L CB -1.165 40.886 42.059 -0.014 0.000 0.903 67 L HN 0.340 nan 8.230 nan 0.000 0.435 68 G N -0.346 108.416 108.800 -0.064 0.000 2.498 68 G HA2 -0.230 3.718 3.960 -0.021 0.000 0.219 68 G HA3 -0.230 3.718 3.960 -0.021 0.000 0.219 68 G C 1.606 176.483 174.900 -0.039 0.000 1.119 68 G CA 0.981 46.048 45.100 -0.055 0.000 0.766 68 G HN 0.530 nan 8.290 nan 0.000 0.552 69 S N -0.644 115.041 115.700 -0.025 0.000 2.556 69 S HA 0.336 4.793 4.470 -0.021 0.000 0.216 69 S C 0.785 175.387 174.600 0.004 0.000 0.970 69 S CA -0.570 57.621 58.200 -0.015 0.000 0.912 69 S CB -0.002 63.191 63.200 -0.011 0.000 0.790 69 S HN 0.143 nan 8.310 nan 0.000 0.504 70 L N 2.978 124.220 121.223 0.032 0.000 2.499 70 L HA 0.184 4.511 4.340 -0.021 0.000 0.273 70 L C 0.178 177.055 176.870 0.011 0.000 1.195 70 L CA -0.302 54.595 54.840 0.095 0.000 0.882 70 L CB 0.177 42.331 42.059 0.159 0.000 1.133 70 L HN 0.201 nan 8.230 nan 0.000 0.483 71 N N 3.950 122.575 118.700 -0.126 0.000 3.052 71 N HA 0.190 4.917 4.740 -0.021 0.000 0.302 71 N C -1.379 173.719 175.510 -0.687 0.000 1.332 71 N CA 0.123 52.957 53.050 -0.360 0.000 1.129 71 N CB -0.060 38.197 38.487 -0.383 0.000 1.436 71 N HN 0.364 nan 8.380 nan 0.000 0.536 72 Y N -0.777 119.500 120.300 -0.040 0.000 2.571 72 Y HA 0.374 4.911 4.550 -0.021 0.000 0.341 72 Y C -2.198 173.653 175.900 -0.082 0.000 1.076 72 Y CA -2.254 55.820 58.100 -0.043 0.000 1.029 72 Y CB 1.155 39.593 38.460 -0.035 0.000 1.308 72 Y HN 0.003 nan 8.280 nan 0.000 0.461 73 P HA 0.194 nan 4.420 nan 0.000 0.268 73 P C -0.971 176.196 177.300 -0.221 0.000 1.205 73 P CA 0.166 63.203 63.100 -0.104 0.000 0.771 73 P CB 0.557 32.204 31.700 -0.089 0.000 0.858 74 L N 3.160 124.153 121.223 -0.384 0.000 2.334 74 L HA 0.450 4.777 4.340 -0.021 0.000 0.276 74 L C -0.601 175.794 176.870 -0.790 0.000 1.014 74 L CA -0.864 53.736 54.840 -0.401 0.000 0.815 74 L CB 1.150 43.087 42.059 -0.204 0.000 1.268 74 L HN 0.335 nan 8.230 nan 0.000 0.428 75 Y N 3.305 123.456 120.300 -0.248 0.000 2.345 75 Y HA 0.550 5.088 4.550 -0.020 0.000 0.331 75 Y C -0.318 175.384 175.900 -0.329 0.000 0.959 75 Y CA -0.522 57.268 58.100 -0.517 0.000 1.204 75 Y CB 1.364 39.137 38.460 -1.146 0.000 1.135 75 Y HN 0.289 nan 8.280 nan 0.000 0.477 76 L N 5.973 127.166 121.223 -0.051 0.000 2.341 76 L HA 0.728 5.055 4.340 -0.021 0.000 0.278 76 L C -0.380 176.678 176.870 0.314 0.000 1.005 76 L CA -0.966 53.967 54.840 0.154 0.000 0.818 76 L CB 1.796 43.938 42.059 0.139 0.000 1.259 76 L HN 0.554 nan 8.230 nan 0.000 0.418 77 I N 0.139 120.917 120.570 0.347 0.000 2.828 77 I HA 0.737 4.894 4.170 -0.021 0.000 0.302 77 I C -2.801 173.341 176.117 0.043 0.000 1.101 77 I CA -2.669 58.742 61.300 0.184 0.000 1.031 77 I CB 2.448 40.569 38.000 0.202 0.000 1.231 77 I HN 0.242 nan 8.210 nan 0.000 0.427 78 P HA 0.417 nan 4.420 nan 0.000 0.279 78 P C -0.367 176.797 177.300 -0.226 0.000 1.252 78 P CA -0.107 62.741 63.100 -0.421 0.000 0.811 78 P CB 1.280 32.558 31.700 -0.703 0.000 1.035 79 G N 0.540 109.150 108.800 -0.316 0.000 3.016 79 G HA2 0.210 4.157 3.960 -0.021 0.000 0.270 79 G HA3 0.210 4.157 3.960 -0.021 0.000 0.270 79 G C 0.733 175.520 174.900 -0.189 0.000 1.352 79 G CA -0.648 44.026 45.100 -0.710 0.000 1.060 79 G HN 0.520 nan 8.290 nan 0.000 0.538 80 N N -0.828 117.858 118.700 -0.023 0.000 2.309 80 N HA -0.150 4.577 4.740 -0.021 0.000 0.182 80 N C 1.181 176.750 175.510 0.098 0.000 1.018 80 N CA 1.224 54.366 53.050 0.154 0.000 0.876 80 N CB -0.424 38.241 38.487 0.296 0.000 0.972 80 N HN 0.645 nan 8.380 nan 0.000 0.434 81 H N -0.044 119.050 119.070 0.040 0.000 2.529 81 H HA 0.106 4.649 4.556 -0.021 0.000 0.277 81 H C -0.203 175.156 175.328 0.052 0.000 0.999 81 H CA 0.244 56.323 56.048 0.053 0.000 1.256 81 H CB 0.296 30.072 29.762 0.023 0.000 1.402 81 H HN 0.292 nan 8.280 nan 0.000 0.566 82 D N 1.430 121.931 120.400 0.167 0.000 2.339 82 D HA 0.023 4.651 4.640 -0.021 0.000 0.245 82 D C -0.203 176.245 176.300 0.246 0.000 1.115 82 D CA 0.106 54.272 54.000 0.276 0.000 0.917 82 D CB 1.374 42.356 40.800 0.304 0.000 1.192 82 D HN 0.246 nan 8.370 nan 0.000 0.428 83 D N 0.389 121.007 120.400 0.364 0.000 2.280 83 D HA 0.103 4.730 4.640 -0.021 0.000 0.236 83 D C 0.804 177.193 176.300 0.149 0.000 1.082 83 D CA -0.472 53.657 54.000 0.214 0.000 0.834 83 D CB 0.990 41.923 40.800 0.221 0.000 1.100 83 D HN 0.044 nan 8.370 nan 0.000 0.486 84 K N 2.406 122.846 120.400 0.066 0.000 2.044 84 K HA -0.196 4.111 4.320 -0.021 0.000 0.210 84 K C 1.806 178.431 176.600 0.042 0.000 1.049 84 K CA 1.572 57.868 56.287 0.015 0.000 0.927 84 K CB -0.069 32.419 32.500 -0.021 0.000 0.713 84 K HN 0.504 nan 8.250 nan 0.000 0.443 85 A N 1.008 123.847 122.820 0.031 0.000 1.897 85 A HA -0.079 4.229 4.320 -0.021 0.000 0.215 85 A C 2.111 179.693 177.584 -0.003 0.000 1.181 85 A CA 1.108 53.156 52.037 0.018 0.000 0.620 85 A CB -0.504 18.508 19.000 0.019 0.000 0.821 85 A HN 0.150 nan 8.150 nan 0.000 0.443 86 L N -2.116 119.086 121.223 -0.035 0.000 2.109 86 L HA -0.102 4.226 4.340 -0.021 0.000 0.207 86 L C 2.434 179.019 176.870 -0.476 0.000 1.086 86 L CA 1.190 55.942 54.840 -0.148 0.000 0.760 86 L CB -0.479 41.508 42.059 -0.119 0.000 0.910 86 L HN 0.484 nan 8.230 nan 0.000 0.437 87 F N 0.685 120.238 119.950 -0.663 0.000 2.095 87 F HA -0.299 4.215 4.527 -0.021 0.000 0.298 87 F C 2.267 177.931 175.800 -0.227 0.000 1.104 87 F CA 1.764 59.459 58.000 -0.509 0.000 1.232 87 F CB -0.233 38.669 39.000 -0.162 0.000 0.987 87 F HN -0.081 nan 8.300 nan 0.000 0.475 88 L N 0.667 121.988 121.223 0.163 0.000 2.017 88 L HA -0.197 4.131 4.340 -0.021 0.000 0.208 88 L C 2.456 179.300 176.870 -0.043 0.000 1.073 88 L CA 2.331 57.221 54.840 0.085 0.000 0.745 88 L CB -1.019 41.076 42.059 0.061 0.000 0.894 88 L HN 0.373 nan 8.230 nan 0.000 0.432 89 E N -1.569 118.585 120.200 -0.076 0.000 2.058 89 E HA -0.283 4.055 4.350 -0.021 0.000 0.194 89 E C 1.973 178.416 176.600 -0.262 0.000 0.997 89 E CA 1.944 58.247 56.400 -0.162 0.000 0.801 89 E CB -0.280 29.322 29.700 -0.162 0.000 0.746 89 E HN 0.652 nan 8.360 nan 0.000 0.450 90 Y N -0.544 119.616 120.300 -0.234 0.000 2.436 90 Y HA 0.141 4.679 4.550 -0.021 0.000 0.288 90 Y C 1.835 177.603 175.900 -0.219 0.000 1.112 90 Y CA 0.519 58.500 58.100 -0.199 0.000 1.220 90 Y CB 0.488 38.849 38.460 -0.165 0.000 1.073 90 Y HN 0.035 nan 8.280 nan 0.000 0.552 91 L N -0.694 120.422 121.223 -0.179 0.000 2.672 91 L HA 0.053 4.381 4.340 -0.021 0.000 0.236 91 L C 2.212 178.961 176.870 -0.202 0.000 1.092 91 L CA 0.184 54.857 54.840 -0.278 0.000 0.887 91 L CB -0.108 41.562 42.059 -0.649 0.000 1.168 91 L HN 0.097 nan 8.230 nan 0.000 0.502 92 Q N 1.574 121.296 119.800 -0.130 0.000 2.170 92 Q HA -0.141 4.186 4.340 -0.021 0.000 0.203 92 Q C -0.706 175.253 176.000 -0.069 0.000 0.976 92 Q CA 1.463 57.232 55.803 -0.057 0.000 0.858 92 Q CB -0.725 28.005 28.738 -0.013 0.000 0.907 92 Q HN 0.308 nan 8.270 nan 0.000 0.433 93 P HA -0.108 nan 4.420 nan 0.000 0.221 93 P C 1.055 178.305 177.300 -0.084 0.000 1.145 93 P CA 1.042 64.094 63.100 -0.079 0.000 0.795 93 P CB -0.133 31.515 31.700 -0.086 0.000 0.775 94 L N -2.609 118.555 121.223 -0.100 0.000 2.341 94 L HA 0.045 4.372 4.340 -0.021 0.000 0.214 94 L C 0.995 177.785 176.870 -0.134 0.000 1.115 94 L CA 0.440 55.214 54.840 -0.111 0.000 0.820 94 L CB -0.039 41.951 42.059 -0.116 0.000 0.944 94 L HN 0.018 nan 8.230 nan 0.000 0.452 95 C N 1.089 120.322 119.300 -0.112 0.000 3.418 95 C HA 0.344 4.791 4.460 -0.021 0.000 0.238 95 C C -1.351 173.613 174.990 -0.045 0.000 1.205 95 C CA -1.284 57.667 59.018 -0.112 0.000 1.376 95 C CB 0.243 27.921 27.740 -0.102 0.000 1.826 95 C HN 0.057 nan 8.230 nan 0.000 0.513 96 P HA -0.138 nan 4.420 nan 0.000 0.222 96 P C 1.279 178.588 177.300 0.015 0.000 1.147 96 P CA 1.359 64.451 63.100 -0.014 0.000 0.790 96 P CB 0.111 31.799 31.700 -0.021 0.000 0.780 97 Q N -0.484 119.339 119.800 0.038 0.000 2.439 97 Q HA -0.040 4.287 4.340 -0.021 0.000 0.211 97 Q C 2.131 178.172 176.000 0.067 0.000 0.978 97 Q CA 0.698 56.548 55.803 0.078 0.000 0.897 97 Q CB -0.485 28.340 28.738 0.146 0.000 0.956 97 Q HN 0.375 nan 8.270 nan 0.000 0.483 98 L N -0.439 120.814 121.223 0.049 0.000 2.201 98 L HA -0.095 4.233 4.340 -0.021 0.000 0.212 98 L C 1.221 178.093 176.870 0.003 0.000 1.105 98 L CA 0.807 55.666 54.840 0.032 0.000 0.775 98 L CB -0.521 41.581 42.059 0.071 0.000 0.913 98 L HN 0.370 nan 8.230 nan 0.000 0.440 99 G N -0.551 108.256 108.800 0.012 0.000 2.500 99 G HA2 -0.227 3.721 3.960 -0.021 0.000 0.209 99 G HA3 -0.227 3.721 3.960 -0.021 0.000 0.209 99 G C 0.155 175.056 174.900 0.001 0.000 1.283 99 G CA -0.140 44.962 45.100 0.003 0.000 0.960 99 G HN 0.217 nan 8.290 nan 0.000 0.528 100 S N -0.999 114.699 115.700 -0.004 0.000 2.846 100 S HA 0.456 4.914 4.470 -0.021 0.000 0.249 100 S C -0.330 174.265 174.600 -0.008 0.000 1.028 100 S CA 0.916 59.113 58.200 -0.006 0.000 1.043 100 S CB 0.905 64.100 63.200 -0.008 0.000 0.990 100 S HN 0.907 nan 8.310 nan 0.000 0.564 101 D N 1.791 122.184 120.400 -0.012 0.000 2.392 101 D HA 0.664 5.292 4.640 -0.021 0.000 0.228 101 D C 1.056 177.345 176.300 -0.018 0.000 1.074 101 D CA -0.310 53.681 54.000 -0.014 0.000 0.838 101 D CB 1.568 42.357 40.800 -0.018 0.000 1.067 101 D HN 0.111 nan 8.370 nan 0.000 0.511 102 A N 4.176 126.990 122.820 -0.010 0.000 1.978 102 A HA -0.203 4.104 4.320 -0.021 0.000 0.220 102 A C 1.617 179.184 177.584 -0.028 0.000 1.170 102 A CA 1.315 53.347 52.037 -0.008 0.000 0.636 102 A CB -0.434 18.567 19.000 0.001 0.000 0.810 102 A HN 0.725 nan 8.150 nan 0.000 0.448 103 N N -0.190 118.496 118.700 -0.024 0.000 2.398 103 N HA 0.023 4.750 4.740 -0.021 0.000 0.188 103 N C -0.130 175.356 175.510 -0.039 0.000 1.122 103 N CA 0.197 53.232 53.050 -0.025 0.000 0.866 103 N CB 0.190 38.672 38.487 -0.009 0.000 0.970 103 N HN 0.334 nan 8.380 nan 0.000 0.462 104 N N 0.672 119.338 118.700 -0.057 0.000 2.610 104 N HA 0.171 4.898 4.740 -0.021 0.000 0.307 104 N C -0.996 174.430 175.510 -0.140 0.000 1.813 104 N CA -0.018 52.976 53.050 -0.094 0.000 0.901 104 N CB 0.619 39.058 38.487 -0.079 0.000 1.354 104 N HN 0.140 nan 8.380 nan 0.000 0.491 105 M N 1.652 121.175 119.600 -0.127 0.000 2.184 105 M HA 0.247 4.714 4.480 -0.021 0.000 0.351 105 M C 0.364 176.553 176.300 -0.186 0.000 1.395 105 M CA 0.413 55.640 55.300 -0.123 0.000 1.117 105 M CB 0.439 32.983 32.600 -0.092 0.000 1.708 105 M HN 0.128 nan 8.290 nan 0.000 0.468 106 R N 2.660 123.020 120.500 -0.234 0.000 2.709 106 R HA 0.799 5.126 4.340 -0.021 0.000 0.270 106 R C -1.696 174.471 176.300 -0.222 0.000 1.038 106 R CA -1.160 54.740 56.100 -0.334 0.000 0.872 106 R CB 0.943 30.744 30.300 -0.832 0.000 1.259 106 R HN 0.890 nan 8.270 nan 0.000 0.473 107 C N -0.777 118.530 119.300 0.011 0.000 3.285 107 C HA 0.963 5.410 4.460 -0.021 0.000 0.325 107 C C -0.779 174.542 174.990 0.551 0.000 1.304 107 C CA -0.374 58.800 59.018 0.259 0.000 1.319 107 C CB 1.409 29.277 27.740 0.214 0.000 1.640 107 C HN 1.160 nan 8.230 nan 0.000 0.477 108 A N 1.099 124.231 122.820 0.521 0.000 2.350 108 A HA 0.875 5.183 4.320 -0.021 0.000 0.324 108 A C -0.981 176.742 177.584 0.232 0.000 1.118 108 A CA -0.534 51.725 52.037 0.370 0.000 0.783 108 A CB 1.292 20.428 19.000 0.227 0.000 1.236 108 A HN 1.591 nan 8.150 nan 0.000 0.457 109 V N 2.079 122.100 119.914 0.179 0.000 2.487 109 V HA 0.347 4.454 4.120 -0.021 0.000 0.298 109 V C -0.322 175.822 176.094 0.082 0.000 1.028 109 V CA -0.346 62.021 62.300 0.111 0.000 0.860 109 V CB 1.779 33.638 31.823 0.061 0.000 0.991 109 V HN 1.004 nan 8.190 nan 0.000 0.427 110 D N 1.536 121.950 120.400 0.023 0.000 2.431 110 D HA 0.066 4.693 4.640 -0.021 0.000 0.213 110 D C 0.742 176.994 176.300 -0.079 0.000 1.130 110 D CA 0.073 54.074 54.000 0.003 0.000 0.834 110 D CB 0.671 41.474 40.800 0.004 0.000 0.985 110 D HN 0.564 nan 8.370 nan 0.000 0.504 111 D N -0.048 120.201 120.400 -0.251 0.000 2.263 111 D HA -0.080 4.547 4.640 -0.021 0.000 0.208 111 D C 0.549 176.541 176.300 -0.514 0.000 0.971 111 D CA 0.911 54.607 54.000 -0.507 0.000 0.867 111 D CB 0.172 40.414 40.800 -0.930 0.000 0.929 111 D HN 0.226 nan 8.370 nan 0.000 0.492 112 F N -0.906 119.093 119.950 0.082 0.000 2.631 112 F HA 0.551 5.065 4.527 -0.022 0.000 0.350 112 F C 1.501 177.349 175.800 0.081 0.000 1.080 112 F CA -1.236 56.812 58.000 0.079 0.000 1.026 112 F CB 0.461 39.514 39.000 0.089 0.000 1.347 112 F HN -0.293 nan 8.300 nan 0.000 0.501 113 A N -0.539 122.458 122.820 0.296 0.000 2.067 113 A HA 0.060 4.368 4.320 -0.021 0.000 0.219 113 A C 0.729 178.434 177.584 0.202 0.000 1.158 113 A CA 1.260 53.413 52.037 0.193 0.000 0.661 113 A CB -0.892 18.201 19.000 0.155 0.000 0.801 113 A HN 0.588 nan 8.150 nan 0.000 0.452 114 T N 0.980 115.706 114.554 0.286 0.000 2.797 114 T HA 0.436 4.773 4.350 -0.021 0.000 0.279 114 T C -0.112 174.756 174.700 0.281 0.000 0.991 114 T CA -0.619 61.654 62.100 0.289 0.000 0.979 114 T CB 1.193 70.349 68.868 0.481 0.000 0.943 114 T HN 0.354 nan 8.240 nan 0.000 0.444 115 R N 2.194 122.783 120.500 0.150 0.000 2.543 115 R HA 0.398 4.725 4.340 -0.021 0.000 0.277 115 R C -0.454 175.910 176.300 0.106 0.000 1.074 115 R CA -0.279 55.887 56.100 0.110 0.000 1.076 115 R CB 0.439 30.747 30.300 0.013 0.000 0.993 115 R HN 0.485 nan 8.270 nan 0.000 0.459 116 L N 4.588 125.889 121.223 0.131 0.000 2.313 116 L HA 0.476 4.803 4.340 -0.021 0.000 0.283 116 L C -0.522 176.317 176.870 -0.051 0.000 1.013 116 L CA -0.643 54.232 54.840 0.058 0.000 0.816 116 L CB 1.230 43.398 42.059 0.182 0.000 1.236 116 L HN 0.381 nan 8.230 nan 0.000 0.419 117 L N 3.797 124.913 121.223 -0.177 0.000 2.343 117 L HA 0.514 4.842 4.340 -0.021 0.000 0.278 117 L C -1.098 175.714 176.870 -0.096 0.000 0.996 117 L CA -0.300 54.551 54.840 0.018 0.000 0.831 117 L CB 1.442 43.525 42.059 0.040 0.000 1.232 117 L HN 0.388 nan 8.230 nan 0.000 0.413 118 F N 4.688 124.800 119.950 0.270 0.000 2.411 118 F HA 0.603 5.118 4.527 -0.019 0.000 0.352 118 F C 0.406 176.252 175.800 0.077 0.000 1.123 118 F CA -0.727 57.386 58.000 0.189 0.000 1.044 118 F CB 1.463 40.531 39.000 0.115 0.000 1.135 118 F HN 0.291 nan 8.300 nan 0.000 0.461 119 I N -1.122 119.575 120.570 0.212 0.000 3.002 119 I HA 0.659 4.816 4.170 -0.021 0.000 0.310 119 I C -1.292 174.862 176.117 0.062 0.000 1.087 119 I CA -0.984 60.354 61.300 0.064 0.000 1.017 119 I CB 2.238 40.273 38.000 0.059 0.000 1.226 119 I HN 0.260 nan 8.210 nan 0.000 0.443 120 D N 2.360 122.752 120.400 -0.013 0.000 2.373 120 D HA 0.286 4.914 4.640 -0.021 0.000 0.227 120 D C 0.561 176.880 176.300 0.033 0.000 1.091 120 D CA -0.359 53.632 54.000 -0.015 0.000 0.840 120 D CB 1.457 42.200 40.800 -0.096 0.000 1.060 120 D HN 0.650 nan 8.370 nan 0.000 0.502 121 S N 1.355 117.123 115.700 0.114 0.000 2.556 121 S HA 0.076 4.533 4.470 -0.021 0.000 0.216 121 S C 0.803 175.481 174.600 0.130 0.000 0.970 121 S CA -0.450 57.825 58.200 0.125 0.000 0.912 121 S CB -0.308 63.010 63.200 0.197 0.000 0.790 121 S HN 0.367 nan 8.310 nan 0.000 0.504 122 S N 1.578 117.378 115.700 0.167 0.000 2.592 122 S HA 0.511 4.969 4.470 -0.021 0.000 0.271 122 S C -0.177 174.472 174.600 0.081 0.000 1.326 122 S CA -0.715 57.589 58.200 0.172 0.000 1.024 122 S CB 0.923 64.196 63.200 0.121 0.000 0.921 122 S HN 0.437 nan 8.310 nan 0.000 0.527 123 R N 0.925 121.465 120.500 0.065 0.000 2.575 123 R HA 0.536 4.863 4.340 -0.021 0.000 0.293 123 R C -0.441 175.869 176.300 0.017 0.000 0.983 123 R CA -0.586 55.535 56.100 0.035 0.000 0.887 123 R CB 1.817 32.130 30.300 0.020 0.000 1.184 123 R HN 0.958 nan 8.270 nan 0.000 0.445 124 A N 1.293 124.115 122.820 0.004 0.000 2.531 124 A HA 0.370 4.677 4.320 -0.021 0.000 0.236 124 A C 1.191 178.767 177.584 -0.014 0.000 1.062 124 A CA 1.141 53.178 52.037 0.001 0.000 0.760 124 A CB -0.135 18.863 19.000 -0.003 0.000 0.995 124 A HN 1.112 nan 8.150 nan 0.000 0.501 125 G N 0.377 109.173 108.800 -0.006 0.000 2.159 125 G HA2 -0.057 3.891 3.960 -0.021 0.000 0.256 125 G HA3 -0.057 3.891 3.960 -0.021 0.000 0.256 125 G C 0.433 175.326 174.900 -0.012 0.000 0.977 125 G CA 1.142 46.234 45.100 -0.014 0.000 0.652 125 G HN 2.126 nan 8.290 nan 0.000 0.531 126 T N -2.033 112.522 114.554 0.002 0.000 2.853 126 T HA 0.604 4.941 4.350 -0.021 0.000 0.311 126 T C 1.088 175.827 174.700 0.066 0.000 1.307 126 T CA 0.814 62.925 62.100 0.018 0.000 1.019 126 T CB 1.329 70.193 68.868 -0.006 0.000 1.264 126 T HN 0.262 nan 8.240 nan 0.000 0.497 127 S N 1.037 116.801 115.700 0.107 0.000 2.478 127 S HA 0.176 4.634 4.470 -0.021 0.000 0.222 127 S C 0.706 175.480 174.600 0.289 0.000 1.008 127 S CA 0.291 58.626 58.200 0.226 0.000 0.928 127 S CB -0.049 63.293 63.200 0.236 0.000 0.781 127 S HN 0.513 nan 8.310 nan 0.000 0.518 128 K N 1.615 122.092 120.400 0.128 0.000 2.319 128 K HA 0.316 4.624 4.320 -0.021 0.000 0.265 128 K C 0.579 177.004 176.600 -0.291 0.000 1.000 128 K CA -0.138 56.162 56.287 0.022 0.000 0.943 128 K CB 0.355 32.880 32.500 0.042 0.000 0.950 128 K HN 0.213 nan 8.250 nan 0.000 0.485 129 G N 1.238 109.646 108.800 -0.654 0.000 2.448 129 G HA2 0.220 4.167 3.960 -0.021 0.000 0.285 129 G HA3 0.220 4.167 3.960 -0.021 0.000 0.285 129 G C -1.440 173.397 174.900 -0.105 0.000 1.176 129 G CA -0.541 44.030 45.100 -0.882 0.000 0.852 129 G HN 0.654 nan 8.290 nan 0.000 0.530 130 W N 3.085 124.231 121.300 -0.255 0.000 3.211 130 W HA 0.440 5.089 4.660 -0.018 0.000 0.335 130 W C -1.721 174.747 176.519 -0.085 0.000 1.113 130 W CA -0.832 56.436 57.345 -0.128 0.000 1.235 130 W CB 1.446 30.849 29.460 -0.095 0.000 1.365 130 W HN 0.296 nan 8.180 nan 0.000 0.476 131 L N 5.969 126.790 121.223 -0.668 0.000 2.261 131 L HA 0.209 4.536 4.340 -0.021 0.000 0.289 131 L C 1.270 177.809 176.870 -0.552 0.000 1.059 131 L CA -0.197 54.362 54.840 -0.467 0.000 0.816 131 L CB 1.034 42.858 42.059 -0.392 0.000 1.191 131 L HN 0.343 nan 8.230 nan 0.000 0.431 132 T N -2.257 112.216 114.554 -0.135 0.000 2.856 132 T HA 0.034 4.371 4.350 -0.021 0.000 0.306 132 T C 0.875 175.572 174.700 -0.006 0.000 1.062 132 T CA -0.750 61.386 62.100 0.059 0.000 1.083 132 T CB 0.993 69.941 68.868 0.132 0.000 0.984 132 T HN 0.486 nan 8.240 nan 0.000 0.542 133 D N 1.200 121.637 120.400 0.061 0.000 2.133 133 D HA -0.117 4.511 4.640 -0.021 0.000 0.195 133 D C 1.942 178.271 176.300 0.049 0.000 0.997 133 D CA 1.533 55.560 54.000 0.044 0.000 0.840 133 D CB -0.213 40.630 40.800 0.072 0.000 0.947 133 D HN 0.729 nan 8.370 nan 0.000 0.452 134 E N -0.096 120.139 120.200 0.058 0.000 2.077 134 E HA -0.094 4.244 4.350 -0.021 0.000 0.193 134 E C 2.214 178.866 176.600 0.087 0.000 0.989 134 E CA 1.169 57.610 56.400 0.068 0.000 0.800 134 E CB -0.612 29.114 29.700 0.044 0.000 0.746 134 E HN 0.186 nan 8.360 nan 0.000 0.452 135 T N 1.151 115.732 114.554 0.045 0.000 2.708 135 T HA -0.101 4.236 4.350 -0.021 0.000 0.266 135 T C 1.680 176.453 174.700 0.122 0.000 1.037 135 T CA 0.757 62.891 62.100 0.057 0.000 1.146 135 T CB -0.153 68.709 68.868 -0.011 0.000 0.865 135 T HN 0.035 nan 8.240 nan 0.000 0.435 136 I N 1.041 121.632 120.570 0.034 0.000 2.252 136 I HA -0.056 4.101 4.170 -0.021 0.000 0.245 136 I C 2.605 178.749 176.117 0.045 0.000 1.102 136 I CA 1.031 62.331 61.300 0.001 0.000 1.385 136 I CB -1.044 36.904 38.000 -0.087 0.000 1.064 136 I HN 0.166 nan 8.210 nan 0.000 0.414 137 S N -0.444 115.303 115.700 0.079 0.000 2.368 137 S HA -0.270 4.187 4.470 -0.021 0.000 0.225 137 S C 1.963 176.643 174.600 0.134 0.000 1.030 137 S CA 1.603 59.862 58.200 0.099 0.000 0.999 137 S CB -0.584 62.679 63.200 0.105 0.000 0.844 137 S HN 0.568 nan 8.310 nan 0.000 0.459 138 W N 1.233 122.525 121.300 -0.014 0.000 2.358 138 W HA -0.054 4.595 4.660 -0.018 0.000 0.303 138 W C 1.700 178.188 176.519 -0.052 0.000 1.208 138 W CA 0.803 58.138 57.345 -0.016 0.000 1.274 138 W CB -0.402 29.053 29.460 -0.007 0.000 1.138 138 W HN 0.251 nan 8.180 nan 0.000 0.515 139 L N 1.117 122.402 121.223 0.104 0.000 2.046 139 L HA -0.189 4.138 4.340 -0.021 0.000 0.208 139 L C 2.426 179.086 176.870 -0.350 0.000 1.077 139 L CA 2.304 57.056 54.840 -0.147 0.000 0.747 139 L CB -1.689 40.364 42.059 -0.011 0.000 0.896 139 L HN 0.202 nan 8.230 nan 0.000 0.432 140 E N -0.659 119.405 120.200 -0.228 0.000 2.058 140 E HA -0.261 4.076 4.350 -0.021 0.000 0.194 140 E C 2.129 178.547 176.600 -0.303 0.000 0.997 140 E CA 1.408 57.632 56.400 -0.294 0.000 0.801 140 E CB 0.053 29.735 29.700 -0.031 0.000 0.746 140 E HN 0.458 nan 8.360 nan 0.000 0.450 141 A N 0.948 123.684 122.820 -0.139 0.000 1.908 141 A HA -0.227 4.080 4.320 -0.021 0.000 0.218 141 A C 2.136 179.565 177.584 -0.258 0.000 1.181 141 A CA 1.508 53.500 52.037 -0.074 0.000 0.627 141 A CB -0.496 18.441 19.000 -0.105 0.000 0.818 141 A HN 0.275 nan 8.150 nan 0.000 0.445 142 Q N -0.476 119.001 119.800 -0.538 0.000 2.167 142 Q HA -0.037 4.291 4.340 -0.021 0.000 0.202 142 Q C 2.124 177.838 176.000 -0.476 0.000 0.970 142 Q CA 1.091 56.547 55.803 -0.578 0.000 0.855 142 Q CB -0.361 27.843 28.738 -0.890 0.000 0.911 142 Q HN 0.740 nan 8.270 nan 0.000 0.438 143 L N -0.879 119.945 121.223 -0.664 0.000 2.131 143 L HA -0.096 4.232 4.340 -0.021 0.000 0.206 143 L C 2.103 178.554 176.870 -0.698 0.000 1.087 143 L CA 0.506 54.811 54.840 -0.892 0.000 0.767 143 L CB -0.383 40.684 42.059 -1.653 0.000 0.917 143 L HN 0.072 nan 8.230 nan 0.000 0.441 144 F N 0.681 120.353 119.950 -0.462 0.000 2.095 144 F HA -0.260 4.251 4.527 -0.027 0.000 0.298 144 F C 2.661 178.388 175.800 -0.121 0.000 1.104 144 F CA 1.773 59.699 58.000 -0.124 0.000 1.232 144 F CB -0.637 38.336 39.000 -0.044 0.000 0.987 144 F HN 0.160 nan 8.300 nan 0.000 0.475 145 E N -0.133 120.074 120.200 0.012 0.000 2.118 145 E HA -0.159 4.178 4.350 -0.021 0.000 0.195 145 E C 2.500 179.074 176.600 -0.044 0.000 0.992 145 E CA 1.258 57.637 56.400 -0.034 0.000 0.804 145 E CB -0.583 29.059 29.700 -0.097 0.000 0.741 145 E HN 0.381 nan 8.360 nan 0.000 0.458 146 G N -0.038 108.706 108.800 -0.094 0.000 2.484 146 G HA2 0.062 4.009 3.960 -0.021 0.000 0.218 146 G HA3 0.062 4.009 3.960 -0.021 0.000 0.218 146 G C 1.020 175.909 174.900 -0.019 0.000 1.130 146 G CA 0.602 45.661 45.100 -0.068 0.000 0.784 146 G HN 0.634 nan 8.290 nan 0.000 0.543 147 G N 0.829 109.637 108.800 0.014 0.000 2.634 147 G HA2 -0.378 3.570 3.960 -0.021 0.000 0.309 147 G HA3 -0.378 3.570 3.960 -0.021 0.000 0.309 147 G C 0.684 175.613 174.900 0.048 0.000 1.265 147 G CA 0.658 45.797 45.100 0.063 0.000 0.998 147 G HN 0.259 nan 8.290 nan 0.000 0.551 148 D N 1.348 121.774 120.400 0.043 0.000 2.363 148 D HA 0.109 4.736 4.640 -0.021 0.000 0.226 148 D C 1.261 177.576 176.300 0.024 0.000 1.020 148 D CA 0.653 54.673 54.000 0.033 0.000 0.892 148 D CB 0.079 40.898 40.800 0.032 0.000 0.900 148 D HN 0.473 nan 8.370 nan 0.000 0.531 149 K N 1.690 122.100 120.400 0.018 0.000 2.322 149 K HA 0.157 4.464 4.320 -0.021 0.000 0.283 149 K C -2.472 174.132 176.600 0.007 0.000 1.042 149 K CA -1.696 54.603 56.287 0.021 0.000 0.958 149 K CB 0.881 33.394 32.500 0.021 0.000 0.984 149 K HN -0.161 nan 8.250 nan 0.000 0.473 150 P HA 0.014 nan 4.420 nan 0.000 0.269 150 P C -1.480 175.803 177.300 -0.029 0.000 1.217 150 P CA -0.163 62.937 63.100 -0.001 0.000 0.783 150 P CB 0.905 32.628 31.700 0.039 0.000 0.898 151 A N 1.060 123.817 122.820 -0.104 0.000 2.475 151 A HA 0.724 5.031 4.320 -0.021 0.000 0.301 151 A C -0.861 176.544 177.584 -0.298 0.000 1.059 151 A CA -0.357 51.583 52.037 -0.160 0.000 0.710 151 A CB 1.247 20.137 19.000 -0.184 0.000 1.288 151 A HN 0.403 nan 8.150 nan 0.000 0.408 152 T N 1.842 116.180 114.554 -0.360 0.000 2.861 152 T HA 0.584 4.921 4.350 -0.021 0.000 0.287 152 T C -0.642 173.745 174.700 -0.522 0.000 1.003 152 T CA -0.057 61.673 62.100 -0.615 0.000 0.977 152 T CB 0.781 69.087 68.868 -0.938 0.000 0.996 152 T HN 0.463 nan 8.240 nan 0.000 0.448 153 I N 3.047 123.269 120.570 -0.581 0.000 2.441 153 I HA 0.495 4.652 4.170 -0.021 0.000 0.295 153 I C -1.011 174.766 176.117 -0.567 0.000 0.994 153 I CA -0.795 60.255 61.300 -0.416 0.000 1.144 153 I CB 1.302 39.147 38.000 -0.258 0.000 1.314 153 I HN 0.516 nan 8.210 nan 0.000 0.445 154 F N 6.873 126.682 119.950 -0.235 0.000 2.458 154 F HA 0.636 5.152 4.527 -0.019 0.000 0.336 154 F C 0.246 176.074 175.800 0.048 0.000 1.114 154 F CA -0.621 57.346 58.000 -0.055 0.000 0.987 154 F CB 1.527 40.463 39.000 -0.107 0.000 1.130 154 F HN 0.284 nan 8.300 nan 0.000 0.458 155 M N 0.551 120.305 119.600 0.256 0.000 2.622 155 M HA 0.468 4.935 4.480 -0.021 0.000 0.276 155 M C -0.475 175.977 176.300 0.253 0.000 1.265 155 M CA -0.817 54.614 55.300 0.219 0.000 0.850 155 M CB 2.173 34.843 32.600 0.116 0.000 1.720 155 M HN 0.566 nan 8.290 nan 0.000 0.465 156 H N 0.167 119.319 119.070 0.137 0.000 2.307 156 H HA 0.189 4.733 4.556 -0.021 0.000 0.303 156 H C -0.322 174.984 175.328 -0.037 0.000 1.073 156 H CA 2.037 58.114 56.048 0.048 0.000 1.338 156 H CB 0.130 29.858 29.762 -0.057 0.000 1.389 156 H HN 0.706 nan 8.280 nan 0.000 0.503 157 H N 1.079 120.118 119.070 -0.051 0.000 2.527 157 H HA 0.239 4.782 4.556 -0.021 0.000 0.321 157 H C -2.177 173.122 175.328 -0.048 0.000 1.087 157 H CA -2.366 53.590 56.048 -0.153 0.000 1.337 157 H CB 0.825 30.501 29.762 -0.142 0.000 1.440 157 H HN 0.329 nan 8.280 nan 0.000 0.490 158 P HA 0.008 nan 4.420 nan 0.000 0.271 158 P C -2.168 175.156 177.300 0.040 0.000 1.216 158 P CA -1.620 61.516 63.100 0.060 0.000 0.776 158 P CB 0.911 32.657 31.700 0.076 0.000 0.881 159 P HA 0.092 nan 4.420 nan 0.000 0.257 159 P C -0.094 177.165 177.300 -0.068 0.000 1.281 159 P CA 0.595 63.661 63.100 -0.057 0.000 0.826 159 P CB 0.185 31.821 31.700 -0.106 0.000 1.237 160 L N -3.670 117.528 121.223 -0.041 0.000 2.469 160 L HA 0.788 5.116 4.340 -0.021 0.000 0.256 160 L C -3.110 173.768 176.870 0.013 0.000 1.006 160 L CA -2.845 51.970 54.840 -0.041 0.000 0.832 160 L CB 1.657 43.655 42.059 -0.101 0.000 1.421 160 L HN -0.442 nan 8.230 nan 0.000 0.410 161 P HA 0.227 nan 4.420 nan 0.000 0.268 161 P C -0.148 177.196 177.300 0.074 0.000 1.205 161 P CA -0.087 63.043 63.100 0.050 0.000 0.771 161 P CB 1.089 32.814 31.700 0.043 0.000 0.858 162 L N 0.934 122.218 121.223 0.103 0.000 2.906 162 L HA 0.323 4.650 4.340 -0.021 0.000 0.255 162 L C 1.519 178.547 176.870 0.263 0.000 1.166 162 L CA 0.280 55.223 54.840 0.173 0.000 0.977 162 L CB -0.128 42.050 42.059 0.199 0.000 1.313 162 L HN 0.695 nan 8.230 nan 0.000 0.549 163 G N 0.875 109.776 108.800 0.169 0.000 2.179 163 G HA2 -0.358 3.590 3.960 -0.021 0.000 0.260 163 G HA3 -0.358 3.590 3.960 -0.021 0.000 0.260 163 G C 0.166 175.024 174.900 -0.070 0.000 0.977 163 G CA 0.315 45.546 45.100 0.218 0.000 0.641 163 G HN 0.539 nan 8.290 nan 0.000 0.533 164 N N 0.494 118.982 118.700 -0.352 0.000 2.405 164 N HA 0.545 5.272 4.740 -0.021 0.000 0.260 164 N C 1.662 176.988 175.510 -0.308 0.000 1.152 164 N CA 0.650 53.298 53.050 -0.671 0.000 0.948 164 N CB 0.491 38.664 38.487 -0.524 0.000 1.111 164 N HN 0.405 nan 8.380 nan 0.000 0.485 165 A N 3.260 125.912 122.820 -0.280 0.000 1.972 165 A HA -0.217 4.091 4.320 -0.021 0.000 0.219 165 A C 2.006 179.525 177.584 -0.108 0.000 1.169 165 A CA 1.248 53.181 52.037 -0.172 0.000 0.635 165 A CB -0.406 18.504 19.000 -0.151 0.000 0.810 165 A HN 0.859 nan 8.150 nan 0.000 0.446 166 Q N -1.767 117.972 119.800 -0.101 0.000 2.137 166 Q HA -0.057 4.270 4.340 -0.021 0.000 0.198 166 Q C 1.811 177.782 176.000 -0.048 0.000 0.960 166 Q CA 1.189 56.955 55.803 -0.062 0.000 0.847 166 Q CB -0.051 28.660 28.738 -0.045 0.000 0.915 166 Q HN 0.533 nan 8.270 nan 0.000 0.448 167 M N 0.171 119.732 119.600 -0.065 0.000 2.466 167 M HA -0.005 4.462 4.480 -0.021 0.000 0.265 167 M C 1.189 177.515 176.300 0.043 0.000 1.122 167 M CA 0.793 56.076 55.300 -0.028 0.000 1.157 167 M CB -0.495 32.077 32.600 -0.046 0.000 1.352 167 M HN 0.083 nan 8.290 nan 0.000 0.464 168 D N 0.969 121.374 120.400 0.008 0.000 2.104 168 D HA -0.119 4.508 4.640 -0.021 0.000 0.194 168 D C -0.746 175.591 176.300 0.062 0.000 0.994 168 D CA 1.480 55.502 54.000 0.036 0.000 0.830 168 D CB -1.684 39.116 40.800 -0.000 0.000 0.959 168 D HN 0.227 nan 8.370 nan 0.000 0.452 169 P HA -0.070 nan 4.420 nan 0.000 0.221 169 P C 1.080 178.442 177.300 0.104 0.000 1.145 169 P CA 0.938 64.072 63.100 0.057 0.000 0.795 169 P CB -0.182 31.539 31.700 0.035 0.000 0.775 170 I N -5.969 114.699 120.570 0.164 0.000 3.762 170 I HA 0.531 4.689 4.170 -0.021 0.000 0.333 170 I C 0.596 176.945 176.117 0.386 0.000 1.566 170 I CA -0.979 60.484 61.300 0.273 0.000 1.129 170 I CB -0.066 38.138 38.000 0.340 0.000 1.218 170 I HN -0.266 nan 8.210 nan 0.000 0.456 171 A N 0.684 123.655 122.820 0.251 0.000 2.262 171 A HA 0.252 4.560 4.320 -0.021 0.000 0.273 171 A C 0.318 177.967 177.584 0.110 0.000 1.202 171 A CA -0.270 51.900 52.037 0.222 0.000 0.811 171 A CB 0.178 19.264 19.000 0.143 0.000 1.159 171 A HN 0.592 nan 8.150 nan 0.000 0.505 172 C N 0.474 119.813 119.300 0.064 0.000 2.667 172 C HA 0.134 4.582 4.460 -0.021 0.000 0.392 172 C C 1.708 176.702 174.990 0.008 0.000 1.332 172 C CA 0.220 59.221 59.018 -0.029 0.000 1.594 172 C CB -2.047 25.675 27.740 -0.031 0.000 2.345 172 C HN 1.002 nan 8.230 nan 0.000 0.594 173 E N 3.204 123.447 120.200 0.070 0.000 2.106 173 E HA -0.178 4.159 4.350 -0.021 0.000 0.192 173 E C 1.333 178.015 176.600 0.136 0.000 0.984 173 E CA 1.496 57.993 56.400 0.161 0.000 0.806 173 E CB 0.015 29.896 29.700 0.303 0.000 0.750 173 E HN 0.975 nan 8.360 nan 0.000 0.458 174 N N -1.181 117.486 118.700 -0.055 0.000 2.376 174 N HA 0.121 4.849 4.740 -0.021 0.000 0.249 174 N C 1.330 176.677 175.510 -0.271 0.000 1.140 174 N CA 0.185 53.127 53.050 -0.181 0.000 0.870 174 N CB 0.806 38.887 38.487 -0.678 0.000 1.124 174 N HN 0.030 nan 8.380 nan 0.000 0.505 175 G N 1.790 110.519 108.800 -0.118 0.000 2.485 175 G HA2 -0.373 3.575 3.960 -0.021 0.000 0.221 175 G HA3 -0.373 3.575 3.960 -0.021 0.000 0.221 175 G C 1.431 176.225 174.900 -0.177 0.000 1.115 175 G CA 1.152 46.166 45.100 -0.144 0.000 0.751 175 G HN 0.748 nan 8.290 nan 0.000 0.567 176 H N 0.398 119.379 119.070 -0.147 0.000 2.457 176 H HA 0.009 4.552 4.556 -0.022 0.000 0.297 176 H C 2.216 177.469 175.328 -0.124 0.000 1.092 176 H CA 1.191 57.155 56.048 -0.139 0.000 1.309 176 H CB -0.282 29.421 29.762 -0.098 0.000 1.382 176 H HN 0.186 nan 8.280 nan 0.000 0.535 177 R N 0.407 120.396 120.500 -0.852 0.000 2.096 177 R HA -0.061 4.266 4.340 -0.021 0.000 0.235 177 R C 2.511 178.647 176.300 -0.274 0.000 1.127 177 R CA 0.766 56.541 56.100 -0.542 0.000 0.968 177 R CB -0.731 29.237 30.300 -0.554 0.000 0.861 177 R HN 0.345 nan 8.270 nan 0.000 0.440 178 L N 0.424 121.499 121.223 -0.248 0.000 2.131 178 L HA -0.032 4.296 4.340 -0.021 0.000 0.206 178 L C 1.901 178.696 176.870 -0.125 0.000 1.087 178 L CA 1.251 55.993 54.840 -0.163 0.000 0.767 178 L CB -0.553 41.411 42.059 -0.160 0.000 0.917 178 L HN -0.004 nan 8.230 nan 0.000 0.441 179 L N -0.017 121.108 121.223 -0.163 0.000 2.127 179 L HA -0.131 4.197 4.340 -0.021 0.000 0.211 179 L C 2.673 179.551 176.870 0.013 0.000 1.089 179 L CA 1.877 56.622 54.840 -0.159 0.000 0.757 179 L CB -1.764 40.062 42.059 -0.389 0.000 0.899 179 L HN 0.355 nan 8.230 nan 0.000 0.434 180 A N -1.341 121.466 122.820 -0.021 0.000 1.933 180 A HA -0.152 4.155 4.320 -0.021 0.000 0.218 180 A C 2.156 179.745 177.584 0.009 0.000 1.175 180 A CA 1.266 53.307 52.037 0.007 0.000 0.628 180 A CB -0.498 18.489 19.000 -0.021 0.000 0.814 180 A HN 0.302 nan 8.150 nan 0.000 0.444 181 L N -0.491 120.743 121.223 0.019 0.000 2.109 181 L HA -0.080 4.248 4.340 -0.021 0.000 0.207 181 L C 2.594 179.542 176.870 0.130 0.000 1.086 181 L CA 1.211 56.120 54.840 0.115 0.000 0.760 181 L CB -0.960 41.137 42.059 0.063 0.000 0.910 181 L HN 0.206 nan 8.230 nan 0.000 0.437 182 V N -0.273 119.681 119.914 0.068 0.000 2.324 182 V HA -0.318 3.789 4.120 -0.021 0.000 0.250 182 V C 2.402 178.522 176.094 0.043 0.000 1.060 182 V CA 1.816 64.157 62.300 0.068 0.000 1.042 182 V CB -0.617 31.285 31.823 0.131 0.000 0.650 182 V HN 0.499 nan 8.190 nan 0.000 0.450 183 E N -0.190 120.039 120.200 0.048 0.000 2.110 183 E HA -0.204 4.133 4.350 -0.021 0.000 0.193 183 E C 2.426 178.960 176.600 -0.109 0.000 0.988 183 E CA 1.115 57.502 56.400 -0.021 0.000 0.804 183 E CB -0.182 29.522 29.700 0.007 0.000 0.745 183 E HN 0.551 nan 8.360 nan 0.000 0.458 184 R N -0.390 120.000 120.500 -0.184 0.000 2.161 184 R HA 0.055 4.382 4.340 -0.021 0.000 0.213 184 R C 0.009 175.909 176.300 -0.666 0.000 1.055 184 R CA 0.493 56.305 56.100 -0.481 0.000 0.996 184 R CB 0.288 30.145 30.300 -0.739 0.000 0.901 184 R HN 0.014 nan 8.270 nan 0.000 0.456 185 F N 0.080 119.953 119.950 -0.129 0.000 2.552 185 F HA 0.333 4.854 4.527 -0.010 0.000 0.369 185 F C -1.875 173.857 175.800 -0.115 0.000 1.112 185 F CA -2.730 55.183 58.000 -0.144 0.000 1.129 185 F CB 1.920 40.798 39.000 -0.204 0.000 1.360 185 F HN -0.229 nan 8.300 nan 0.000 0.473 186 P HA -0.142 nan 4.420 nan 0.000 0.223 186 P C 1.365 178.663 177.300 -0.003 0.000 1.144 186 P CA 1.219 64.316 63.100 -0.004 0.000 0.783 186 P CB 0.144 31.832 31.700 -0.020 0.000 0.771 187 S N -1.549 114.163 115.700 0.019 0.000 2.561 187 S HA 0.012 4.469 4.470 -0.021 0.000 0.225 187 S C 0.786 175.346 174.600 -0.067 0.000 0.977 187 S CA -0.138 58.051 58.200 -0.018 0.000 0.926 187 S CB -0.917 62.279 63.200 -0.007 0.000 0.769 187 S HN 0.020 nan 8.310 nan 0.000 0.533 188 L N 3.834 125.016 121.223 -0.069 0.000 2.407 188 L HA 0.380 4.708 4.340 -0.021 0.000 0.282 188 L C 0.773 177.548 176.870 -0.159 0.000 1.110 188 L CA 0.631 55.389 54.840 -0.137 0.000 0.863 188 L CB 0.318 42.305 42.059 -0.119 0.000 1.207 188 L HN 0.350 nan 8.230 nan 0.000 0.454 189 T N 0.940 115.356 114.554 -0.230 0.000 3.043 189 T HA 0.425 4.763 4.350 -0.021 0.000 0.272 189 T C 0.608 175.080 174.700 -0.380 0.000 0.990 189 T CA -0.453 61.505 62.100 -0.236 0.000 0.897 189 T CB 0.176 68.943 68.868 -0.169 0.000 1.111 189 T HN 0.388 nan 8.240 nan 0.000 0.529 190 R N 0.829 120.998 120.500 -0.551 0.000 2.621 190 R HA 0.649 4.976 4.340 -0.021 0.000 0.284 190 R C -1.529 174.267 176.300 -0.840 0.000 0.998 190 R CA -0.701 54.890 56.100 -0.849 0.000 0.895 190 R CB 2.045 31.581 30.300 -1.272 0.000 1.195 190 R HN 0.319 nan 8.270 nan 0.000 0.450 191 I N 3.235 123.287 120.570 -0.863 0.000 2.439 191 I HA 0.399 4.556 4.170 -0.021 0.000 0.285 191 I C -0.922 174.756 176.117 -0.731 0.000 1.021 191 I CA -0.633 60.265 61.300 -0.671 0.000 1.091 191 I CB 1.214 38.996 38.000 -0.363 0.000 1.242 191 I HN 0.283 nan 8.210 nan 0.000 0.439 192 F N 4.763 124.510 119.950 -0.340 0.000 2.458 192 F HA 0.595 5.111 4.527 -0.019 0.000 0.336 192 F C 0.088 175.929 175.800 0.068 0.000 1.114 192 F CA -0.675 57.261 58.000 -0.106 0.000 0.987 192 F CB 1.636 40.596 39.000 -0.066 0.000 1.130 192 F HN 0.347 nan 8.300 nan 0.000 0.458 193 C N 1.259 120.744 119.300 0.309 0.000 2.707 193 C HA 0.860 5.308 4.460 -0.021 0.000 0.313 193 C C 0.917 176.005 174.990 0.163 0.000 1.209 193 C CA -0.767 58.367 59.018 0.194 0.000 1.635 193 C CB 1.287 29.077 27.740 0.083 0.000 2.206 193 C HN 1.028 nan 8.230 nan 0.000 0.485 194 G N -0.495 108.340 108.800 0.058 0.000 2.975 194 G HA2 0.452 4.399 3.960 -0.021 0.000 0.159 194 G HA3 0.452 4.399 3.960 -0.021 0.000 0.159 194 G C 0.441 175.232 174.900 -0.181 0.000 1.525 194 G CA 1.188 46.262 45.100 -0.044 0.000 1.075 194 G HN 1.079 nan 8.290 nan 0.000 0.574 195 H N -1.559 117.242 119.070 -0.448 0.000 4.843 195 H HA -0.192 4.352 4.556 -0.021 0.000 0.075 195 H C 1.771 177.177 175.328 0.131 0.000 0.584 195 H CA 2.252 58.126 56.048 -0.290 0.000 1.038 195 H CB -1.258 28.177 29.762 -0.545 0.000 0.452 195 H HN 0.389 nan 8.280 nan 0.000 0.765 196 N N 1.033 119.787 118.700 0.090 0.000 2.422 196 N HA 0.049 4.776 4.740 -0.021 0.000 0.181 196 N C -0.350 175.273 175.510 0.188 0.000 1.080 196 N CA 0.943 54.040 53.050 0.079 0.000 0.893 196 N CB -0.005 38.535 38.487 0.089 0.000 0.973 196 N HN 0.642 nan 8.380 nan 0.000 0.456 197 H N -0.826 118.226 119.070 -0.030 0.000 2.677 197 H HA -0.159 4.384 4.556 -0.021 0.000 0.321 197 H C -0.590 174.733 175.328 -0.008 0.000 1.171 197 H CA 0.742 56.761 56.048 -0.048 0.000 1.139 197 H CB -1.421 28.276 29.762 -0.108 0.000 1.515 197 H HN 0.122 nan 8.280 nan 0.000 0.423 198 S N 0.439 116.196 115.700 0.095 0.000 2.556 198 S HA 0.340 4.798 4.470 -0.021 0.000 0.280 198 S C -1.077 173.565 174.600 0.069 0.000 1.141 198 S CA -0.967 57.290 58.200 0.094 0.000 0.883 198 S CB 1.624 64.911 63.200 0.145 0.000 1.103 198 S HN 0.293 nan 8.310 nan 0.000 0.453 199 L N 4.531 125.785 121.223 0.052 0.000 2.312 199 L HA 0.587 4.915 4.340 -0.021 0.000 0.287 199 L C -0.427 176.479 176.870 0.059 0.000 1.091 199 L CA 0.784 55.654 54.840 0.049 0.000 0.846 199 L CB 0.452 42.529 42.059 0.030 0.000 1.219 199 L HN 0.727 nan 8.230 nan 0.000 0.439 200 T N 6.675 121.279 114.554 0.083 0.000 2.841 200 T HA 0.613 4.950 4.350 -0.021 0.000 0.285 200 T C -0.304 174.444 174.700 0.079 0.000 0.991 200 T CA -0.527 61.621 62.100 0.080 0.000 0.966 200 T CB 1.245 70.206 68.868 0.154 0.000 0.962 200 T HN 0.615 nan 8.240 nan 0.000 0.438 201 M N 1.383 121.016 119.600 0.054 0.000 2.591 201 M HA 0.890 5.357 4.480 -0.021 0.000 0.306 201 M C -0.808 175.513 176.300 0.034 0.000 1.190 201 M CA -0.666 54.666 55.300 0.053 0.000 0.889 201 M CB 2.584 35.223 32.600 0.065 0.000 1.728 201 M HN 0.517 nan 8.290 nan 0.000 0.458 202 T N 0.205 114.774 114.554 0.025 0.000 2.731 202 T HA 0.486 4.824 4.350 -0.021 0.000 0.300 202 T C -2.160 172.547 174.700 0.011 0.000 1.283 202 T CA -0.439 61.676 62.100 0.025 0.000 1.005 202 T CB 2.406 71.300 68.868 0.044 0.000 1.420 202 T HN 0.892 nan 8.240 nan 0.000 0.503 203 Q N 1.069 120.885 119.800 0.027 0.000 2.305 203 Q HA 0.628 4.955 4.340 -0.021 0.000 0.271 203 Q C -2.294 173.752 176.000 0.076 0.000 1.046 203 Q CA -0.708 55.105 55.803 0.016 0.000 0.798 203 Q CB 1.574 30.306 28.738 -0.010 0.000 1.286 203 Q HN 0.664 nan 8.270 nan 0.000 0.435 204 Y N 5.755 126.015 120.300 -0.068 0.000 2.326 204 Y HA 0.537 5.077 4.550 -0.017 0.000 0.331 204 Y C -0.092 175.770 175.900 -0.063 0.000 0.962 204 Y CA -0.313 57.753 58.100 -0.056 0.000 1.167 204 Y CB 0.622 39.049 38.460 -0.056 0.000 1.148 204 Y HN 0.874 nan 8.280 nan 0.000 0.463 205 R N 1.447 121.655 120.500 -0.486 0.000 3.835 205 R HA -0.303 4.024 4.340 -0.021 0.000 0.455 205 R C 1.416 177.618 176.300 -0.164 0.000 0.241 205 R CA 1.547 57.443 56.100 -0.340 0.000 1.439 205 R CB -1.220 28.856 30.300 -0.373 0.000 0.987 205 R HN 0.858 nan 8.270 nan 0.000 0.570 206 Q N 2.200 121.926 119.800 -0.124 0.000 2.482 206 Q HA 0.198 4.526 4.340 -0.021 0.000 0.209 206 Q C 0.123 176.067 176.000 -0.094 0.000 0.961 206 Q CA 1.394 57.143 55.803 -0.090 0.000 0.945 206 Q CB 0.305 28.997 28.738 -0.076 0.000 1.012 206 Q HN 0.502 nan 8.270 nan 0.000 0.515 207 A N 1.731 124.499 122.820 -0.088 0.000 2.260 207 A HA 0.540 4.847 4.320 -0.021 0.000 0.314 207 A C -0.731 176.773 177.584 -0.133 0.000 1.257 207 A CA -0.737 51.222 52.037 -0.129 0.000 0.871 207 A CB 0.436 19.369 19.000 -0.111 0.000 1.166 207 A HN 0.478 nan 8.150 nan 0.000 0.522 208 L N 3.863 124.965 121.223 -0.203 0.000 2.331 208 L HA 0.574 4.901 4.340 -0.021 0.000 0.278 208 L C -0.923 175.754 176.870 -0.321 0.000 1.106 208 L CA -0.270 54.452 54.840 -0.196 0.000 0.824 208 L CB 0.342 42.305 42.059 -0.159 0.000 1.142 208 L HN 0.617 nan 8.230 nan 0.000 0.443 209 I N 4.695 125.141 120.570 -0.207 0.000 2.418 209 I HA 0.353 4.510 4.170 -0.021 0.000 0.287 209 I C -0.487 175.569 176.117 -0.102 0.000 1.008 209 I CA -0.194 60.976 61.300 -0.218 0.000 1.104 209 I CB 1.901 39.829 38.000 -0.120 0.000 1.264 209 I HN 0.531 nan 8.210 nan 0.000 0.438 210 S N 3.867 119.528 115.700 -0.065 0.000 2.548 210 S HA 0.611 5.069 4.470 -0.021 0.000 0.276 210 S C -0.363 174.346 174.600 0.182 0.000 1.129 210 S CA -0.520 57.754 58.200 0.122 0.000 0.931 210 S CB 1.587 64.957 63.200 0.283 0.000 1.068 210 S HN 0.715 nan 8.310 nan 0.000 0.480 211 T N 2.249 116.886 114.554 0.138 0.000 2.918 211 T HA 0.744 5.081 4.350 -0.021 0.000 0.283 211 T C -0.379 174.380 174.700 0.098 0.000 1.001 211 T CA -0.625 61.548 62.100 0.122 0.000 1.041 211 T CB 0.642 69.570 68.868 0.099 0.000 1.028 211 T HN 0.352 nan 8.240 nan 0.000 0.511 212 L N 2.093 123.339 121.223 0.038 0.000 2.334 212 L HA 0.559 4.887 4.340 -0.021 0.000 0.272 212 L C -2.287 174.549 176.870 -0.057 0.000 1.020 212 L CA -2.370 52.441 54.840 -0.047 0.000 0.812 212 L CB 1.448 43.394 42.059 -0.188 0.000 1.264 212 L HN 0.520 nan 8.230 nan 0.000 0.439 213 P HA 0.111 nan 4.420 nan 0.000 0.268 213 P C -0.219 176.988 177.300 -0.156 0.000 1.208 213 P CA -0.162 62.895 63.100 -0.070 0.000 0.777 213 P CB 0.435 32.101 31.700 -0.056 0.000 0.875 214 G N 0.007 108.675 108.800 -0.219 0.000 2.599 214 G HA2 0.281 4.229 3.960 -0.021 0.000 0.264 214 G HA3 0.281 4.229 3.960 -0.021 0.000 0.264 214 G C 1.039 175.836 174.900 -0.172 0.000 1.200 214 G CA -0.129 44.776 45.100 -0.325 0.000 0.896 214 G HN 0.512 nan 8.290 nan 0.000 0.536 215 T N -2.615 111.845 114.554 -0.156 0.000 3.055 215 T HA 0.011 4.349 4.350 -0.021 0.000 0.265 215 T C 1.468 176.128 174.700 -0.066 0.000 1.111 215 T CA 1.381 63.420 62.100 -0.101 0.000 1.118 215 T CB -0.032 68.769 68.868 -0.111 0.000 0.909 215 T HN 0.188 nan 8.240 nan 0.000 0.501 216 V N 0.745 120.630 119.914 -0.048 0.000 4.791 216 V HA 0.267 4.374 4.120 -0.021 0.000 0.158 216 V C 0.659 176.810 176.094 0.094 0.000 1.013 216 V CA -0.381 61.939 62.300 0.033 0.000 1.393 216 V CB -0.466 31.390 31.823 0.054 0.000 2.056 216 V HN 0.635 nan 8.190 nan 0.000 0.477 217 H N 2.026 121.104 119.070 0.013 0.000 2.511 217 H HA 0.639 5.183 4.556 -0.021 0.000 0.346 217 H C -1.127 174.322 175.328 0.203 0.000 1.128 217 H CA -0.546 55.558 56.048 0.093 0.000 1.342 217 H CB 0.981 30.769 29.762 0.043 0.000 1.470 217 H HN 0.370 nan 8.280 nan 0.000 0.546 218 Q N 1.698 121.601 119.800 0.171 0.000 2.297 218 Q HA 0.509 4.836 4.340 -0.021 0.000 0.269 218 Q C -0.559 175.531 176.000 0.150 0.000 1.051 218 Q CA -1.284 54.601 55.803 0.138 0.000 0.869 218 Q CB 2.940 31.743 28.738 0.107 0.000 1.346 218 Q HN 0.498 nan 8.270 nan 0.000 0.457 219 V N 2.870 122.856 119.914 0.121 0.000 2.378 219 V HA 0.330 4.438 4.120 -0.021 0.000 0.288 219 V C -2.171 173.994 176.094 0.118 0.000 1.016 219 V CA -1.656 60.705 62.300 0.103 0.000 0.840 219 V CB 1.569 33.400 31.823 0.013 0.000 0.994 219 V HN 0.627 nan 8.190 nan 0.000 0.431 220 P HA 0.076 nan 4.420 nan 0.000 0.271 220 P C -1.012 176.386 177.300 0.162 0.000 1.218 220 P CA -0.211 62.958 63.100 0.116 0.000 0.780 220 P CB 0.636 32.365 31.700 0.050 0.000 0.901 221 Y N 2.819 123.151 120.300 0.052 0.000 2.436 221 Y HA 0.244 4.781 4.550 -0.022 0.000 0.336 221 Y C -0.419 175.525 175.900 0.074 0.000 1.049 221 Y CA 0.025 58.164 58.100 0.065 0.000 1.294 221 Y CB 0.181 38.676 38.460 0.059 0.000 1.179 221 Y HN 0.357 nan 8.280 nan 0.000 0.520 222 C N 6.489 125.792 119.300 0.006 0.000 2.441 222 C HA 0.198 4.645 4.460 -0.021 0.000 0.318 222 C C 1.481 176.468 174.990 -0.006 0.000 1.222 222 C CA -0.710 58.361 59.018 0.088 0.000 1.474 222 C CB 0.947 28.742 27.740 0.092 0.000 2.125 222 C HN 1.007 nan 8.230 nan 0.000 0.479 223 H N 1.042 120.148 119.070 0.061 0.000 2.395 223 H HA -0.035 4.508 4.556 -0.021 0.000 0.299 223 H C 1.716 177.049 175.328 0.008 0.000 1.070 223 H CA 1.972 58.045 56.048 0.042 0.000 1.356 223 H CB 0.549 30.397 29.762 0.143 0.000 1.401 223 H HN 0.811 nan 8.280 nan 0.000 0.524 224 A N -0.141 122.679 122.820 0.000 0.000 1.999 224 A HA 0.043 4.351 4.320 -0.021 0.000 0.200 224 A C 0.625 178.195 177.584 -0.024 0.000 1.363 224 A CA -0.080 51.930 52.037 -0.044 0.000 0.844 224 A CB 0.239 19.255 19.000 0.027 0.000 0.954 224 A HN 0.253 nan 8.150 nan 0.000 0.481 225 D N 1.323 121.740 120.400 0.028 0.000 2.401 225 D HA 0.185 4.812 4.640 -0.021 0.000 0.254 225 D C 1.075 177.383 176.300 0.013 0.000 1.192 225 D CA 1.076 55.106 54.000 0.050 0.000 0.885 225 D CB 1.133 42.022 40.800 0.148 0.000 1.147 225 D HN 0.302 nan 8.370 nan 0.000 0.478 226 T N -0.296 114.241 114.554 -0.027 0.000 3.069 226 T HA 0.078 4.415 4.350 -0.021 0.000 0.252 226 T C 0.268 174.901 174.700 -0.112 0.000 1.053 226 T CA -0.628 61.437 62.100 -0.058 0.000 0.964 226 T CB 0.002 68.836 68.868 -0.056 0.000 1.005 226 T HN 0.143 nan 8.240 nan 0.000 0.532 227 D N 4.715 125.008 120.400 -0.177 0.000 2.586 227 D HA 0.096 4.723 4.640 -0.021 0.000 0.234 227 D C -2.181 173.833 176.300 -0.477 0.000 1.132 227 D CA -1.029 52.732 54.000 -0.399 0.000 0.860 227 D CB 0.828 41.207 40.800 -0.702 0.000 1.159 227 D HN 0.254 nan 8.370 nan 0.000 0.490 228 P HA 0.078 nan 4.420 nan 0.000 0.247 228 P C -0.930 176.276 177.300 -0.156 0.000 1.756 228 P CA -0.348 62.640 63.100 -0.186 0.000 1.117 228 P CB -0.417 31.229 31.700 -0.091 0.000 1.869 229 Y N 3.051 123.353 120.300 0.003 0.000 2.336 229 Y HA 0.277 4.814 4.550 -0.021 0.000 0.331 229 Y C 1.027 176.969 175.900 0.070 0.000 1.211 229 Y CA 0.287 58.370 58.100 -0.028 0.000 1.346 229 Y CB 0.404 38.839 38.460 -0.041 0.000 1.271 229 Y HN 0.353 nan 8.280 nan 0.000 0.538 230 Y N -0.573 119.844 120.300 0.195 0.000 2.588 230 Y HA 0.745 5.282 4.550 -0.021 0.000 0.343 230 Y C -1.475 174.525 175.900 0.166 0.000 1.065 230 Y CA -1.753 56.438 58.100 0.152 0.000 1.038 230 Y CB 1.635 40.198 38.460 0.171 0.000 1.297 230 Y HN 0.571 nan 8.280 nan 0.000 0.467 231 D N 0.648 121.203 120.400 0.258 0.000 2.744 231 D HA 0.412 5.039 4.640 -0.021 0.000 0.304 231 D C -1.259 175.190 176.300 0.249 0.000 1.179 231 D CA -0.806 53.292 54.000 0.164 0.000 1.024 231 D CB 1.421 42.259 40.800 0.064 0.000 1.453 231 D HN 0.654 nan 8.370 nan 0.000 0.529 232 L N 1.005 122.337 121.223 0.181 0.000 3.108 232 L HA 0.320 4.647 4.340 -0.021 0.000 0.251 232 L C 0.209 177.144 176.870 0.108 0.000 1.315 232 L CA -0.497 54.442 54.840 0.165 0.000 1.048 232 L CB -0.089 42.073 42.059 0.171 0.000 1.432 232 L HN 0.500 nan 8.230 nan 0.000 0.543 233 S N -0.990 114.764 115.700 0.091 0.000 2.589 233 S HA 0.356 4.813 4.470 -0.021 0.000 0.265 233 S C -2.357 172.274 174.600 0.053 0.000 1.342 233 S CA -1.109 57.127 58.200 0.060 0.000 1.005 233 S CB 0.072 63.300 63.200 0.047 0.000 0.909 233 S HN 0.024 nan 8.310 nan 0.000 0.555 234 P HA 0.266 nan 4.420 nan 0.000 0.264 234 P C -0.700 176.605 177.300 0.008 0.000 1.183 234 P CA 0.200 63.312 63.100 0.021 0.000 0.763 234 P CB 0.178 31.882 31.700 0.007 0.000 0.807 235 A N 3.028 125.847 122.820 -0.001 0.000 2.279 235 A HA 0.716 5.023 4.320 -0.021 0.000 0.303 235 A C 0.159 177.724 177.584 -0.032 0.000 1.108 235 A CA 0.065 52.091 52.037 -0.018 0.000 0.830 235 A CB 0.429 19.416 19.000 -0.022 0.000 1.106 235 A HN 0.594 nan 8.150 nan 0.000 0.493 236 S N -0.980 114.696 115.700 -0.040 0.000 2.643 236 S HA 0.673 5.131 4.470 -0.021 0.000 0.270 236 S C -0.365 174.205 174.600 -0.049 0.000 1.166 236 S CA -0.173 58.006 58.200 -0.035 0.000 0.815 236 S CB 0.539 63.714 63.200 -0.041 0.000 1.139 236 S HN 2.129 nan 8.310 nan 0.000 0.472 237 C N 0.372 119.653 119.300 -0.032 0.000 2.973 237 C HA 0.936 5.384 4.460 -0.021 0.000 0.329 237 C C -1.020 173.875 174.990 -0.158 0.000 1.327 237 C CA -0.871 58.087 59.018 -0.099 0.000 1.632 237 C CB 0.300 27.991 27.740 -0.082 0.000 2.098 237 C HN 0.870 nan 8.230 nan 0.000 0.469 238 L N 2.050 123.102 121.223 -0.284 0.000 2.322 238 L HA 0.648 4.975 4.340 -0.021 0.000 0.281 238 L C -0.152 176.350 176.870 -0.614 0.000 1.014 238 L CA -0.559 54.020 54.840 -0.435 0.000 0.815 238 L CB 1.581 43.345 42.059 -0.492 0.000 1.247 238 L HN 0.706 nan 8.230 nan 0.000 0.421 239 M N 3.786 122.903 119.600 -0.804 0.000 2.209 239 M HA 0.337 4.804 4.480 -0.021 0.000 0.355 239 M C -0.786 174.977 176.300 -0.896 0.000 1.171 239 M CA -0.291 54.457 55.300 -0.921 0.000 1.069 239 M CB 0.862 32.693 32.600 -1.283 0.000 1.622 239 M HN 0.526 nan 8.290 nan 0.000 0.459 240 H N 1.509 120.340 119.070 -0.398 0.000 2.511 240 H HA 0.583 5.127 4.556 -0.020 0.000 0.328 240 H C -0.496 174.499 175.328 -0.555 0.000 1.044 240 H CA -0.630 55.158 56.048 -0.433 0.000 1.212 240 H CB 1.817 31.386 29.762 -0.323 0.000 1.428 240 H HN 0.495 nan 8.280 nan 0.000 0.483 241 R N 2.513 122.778 120.500 -0.392 0.000 2.561 241 R HA 0.225 4.553 4.340 -0.021 0.000 0.297 241 R C -1.109 174.978 176.300 -0.354 0.000 0.969 241 R CA -1.098 54.826 56.100 -0.293 0.000 0.879 241 R CB 1.409 31.700 30.300 -0.016 0.000 1.178 241 R HN 0.517 nan 8.270 nan 0.000 0.445 242 Q N 2.781 122.395 119.800 -0.310 0.000 2.307 242 Q HA 0.254 4.582 4.340 -0.021 0.000 0.259 242 Q C -1.412 174.559 176.000 -0.049 0.000 0.998 242 Q CA 0.002 55.712 55.803 -0.155 0.000 0.923 242 Q CB 1.357 30.037 28.738 -0.096 0.000 1.196 242 Q HN 0.381 nan 8.270 nan 0.000 0.416 243 V N 5.686 125.601 119.914 0.002 0.000 2.327 243 V HA 0.575 4.682 4.120 -0.021 0.000 0.272 243 V C 0.901 177.019 176.094 0.039 0.000 1.019 243 V CA 0.082 62.394 62.300 0.019 0.000 0.814 243 V CB 0.265 32.103 31.823 0.024 0.000 1.040 243 V HN 1.042 nan 8.190 nan 0.000 0.440 244 G N 4.686 113.508 108.800 0.036 0.000 2.651 244 G HA2 -0.353 3.595 3.960 -0.021 0.000 0.315 244 G HA3 -0.353 3.595 3.960 -0.021 0.000 0.315 244 G C 0.761 175.698 174.900 0.060 0.000 1.258 244 G CA 0.955 46.082 45.100 0.044 0.000 1.002 244 G HN 0.614 nan 8.290 nan 0.000 0.551 245 E N 1.176 121.413 120.200 0.062 0.000 2.418 245 E HA 0.145 4.482 4.350 -0.021 0.000 0.197 245 E C 1.198 177.860 176.600 0.102 0.000 1.026 245 E CA 0.652 57.097 56.400 0.075 0.000 0.862 245 E CB 0.085 29.820 29.700 0.058 0.000 0.799 245 E HN 0.404 nan 8.360 nan 0.000 0.518 246 Q N -0.360 119.504 119.800 0.107 0.000 2.241 246 Q HA 0.127 4.454 4.340 -0.021 0.000 0.254 246 Q C -0.621 175.507 176.000 0.215 0.000 0.917 246 Q CA -0.381 55.511 55.803 0.148 0.000 0.919 246 Q CB 0.985 29.794 28.738 0.117 0.000 1.237 246 Q HN 0.258 nan 8.270 nan 0.000 0.434 247 W N 4.875 126.215 121.300 0.067 0.000 2.332 247 W HA 0.393 5.041 4.660 -0.020 0.000 0.306 247 W C -1.475 175.123 176.519 0.131 0.000 1.149 247 W CA -0.507 56.895 57.345 0.094 0.000 1.271 247 W CB 0.686 30.199 29.460 0.088 0.000 1.243 247 W HN 0.237 nan 8.180 nan 0.000 0.459 248 V N 6.067 126.093 119.914 0.187 0.000 2.495 248 V HA 0.358 4.465 4.120 -0.021 0.000 0.298 248 V C -0.041 176.206 176.094 0.255 0.000 1.031 248 V CA -0.617 61.835 62.300 0.253 0.000 0.871 248 V CB 1.651 33.574 31.823 0.168 0.000 0.988 248 V HN 0.492 nan 8.190 nan 0.000 0.432 249 S N 4.349 120.267 115.700 0.363 0.000 2.482 249 S HA 0.829 5.287 4.470 -0.021 0.000 0.303 249 S C -1.071 173.643 174.600 0.190 0.000 1.091 249 S CA -0.586 57.749 58.200 0.227 0.000 1.057 249 S CB 1.236 64.653 63.200 0.361 0.000 1.031 249 S HN 0.746 nan 8.310 nan 0.000 0.485 250 Y N -0.115 120.171 120.300 -0.023 0.000 2.524 250 Y HA 0.627 5.164 4.550 -0.022 0.000 0.347 250 Y C -0.571 175.306 175.900 -0.038 0.000 1.005 250 Y CA -1.309 56.782 58.100 -0.015 0.000 1.025 250 Y CB 0.923 39.379 38.460 -0.007 0.000 1.275 250 Y HN 0.561 nan 8.280 nan 0.000 0.460 251 Q N 3.215 123.088 119.800 0.121 0.000 2.286 251 Q HA 0.170 4.497 4.340 -0.021 0.000 0.257 251 Q C -1.309 174.766 176.000 0.125 0.000 0.941 251 Q CA -0.428 55.399 55.803 0.039 0.000 0.912 251 Q CB 0.581 29.334 28.738 0.025 0.000 1.192 251 Q HN 0.916 nan 8.270 nan 0.000 0.410 252 H N 3.050 122.097 119.070 -0.040 0.000 2.708 252 H HA 0.205 4.748 4.556 -0.021 0.000 0.320 252 H C -1.220 174.101 175.328 -0.012 0.000 0.991 252 H CA -0.360 55.691 56.048 0.005 0.000 1.243 252 H CB 1.651 31.390 29.762 -0.038 0.000 1.446 252 H HN 0.699 nan 8.280 nan 0.000 0.502 253 S N 4.107 119.611 115.700 -0.327 0.000 2.549 253 S HA 0.082 4.540 4.470 -0.021 0.000 0.286 253 S C 1.153 175.648 174.600 -0.175 0.000 1.314 253 S CA -0.439 57.641 58.200 -0.200 0.000 1.062 253 S CB 0.242 63.338 63.200 -0.173 0.000 0.865 253 S HN 0.722 nan 8.310 nan 0.000 0.498 254 L N 3.626 124.808 121.223 -0.069 0.000 2.728 254 L HA 0.365 4.692 4.340 -0.021 0.000 0.238 254 L C 1.013 177.775 176.870 -0.180 0.000 1.143 254 L CA -0.287 54.509 54.840 -0.072 0.000 0.937 254 L CB -0.297 41.743 42.059 -0.031 0.000 1.225 254 L HN 0.679 nan 8.230 nan 0.000 0.507 255 A N -0.950 121.811 122.820 -0.099 0.000 2.286 255 A HA 0.410 4.718 4.320 -0.021 0.000 0.286 255 A C -0.497 176.966 177.584 -0.202 0.000 1.097 255 A CA -0.325 51.650 52.037 -0.104 0.000 0.821 255 A CB 0.200 19.239 19.000 0.065 0.000 1.076 255 A HN 0.188 nan 8.150 nan 0.000 0.490 256 H N 0.753 119.839 119.070 0.027 0.000 2.552 256 H HA 0.467 5.011 4.556 -0.021 0.000 0.311 256 H C -1.176 174.117 175.328 -0.059 0.000 1.071 256 H CA 0.440 56.405 56.048 -0.137 0.000 1.307 256 H CB 0.476 30.181 29.762 -0.094 0.000 1.416 256 H HN 0.647 nan 8.280 nan 0.000 0.464 257 Y N -0.477 119.859 120.300 0.061 0.000 2.615 257 Y HA 0.654 5.191 4.550 -0.021 0.000 0.341 257 Y C -0.406 175.490 175.900 -0.006 0.000 1.089 257 Y CA -1.753 56.365 58.100 0.031 0.000 1.049 257 Y CB 0.451 38.916 38.460 0.008 0.000 1.296 257 Y HN 0.591 nan 8.280 nan 0.000 0.470 258 A N 1.565 124.521 122.820 0.228 0.000 2.511 258 A HA 0.575 4.882 4.320 -0.021 0.000 0.242 258 A C 0.866 178.359 177.584 -0.152 0.000 1.069 258 A CA 0.991 53.085 52.037 0.096 0.000 0.763 258 A CB -1.191 18.012 19.000 0.338 0.000 1.001 258 A HN 2.251 nan 8.150 nan 0.000 0.498 259 G N 2.209 110.570 108.800 -0.732 0.000 2.422 259 G HA2 0.174 4.121 3.960 -0.021 0.000 0.607 259 G HA3 0.174 4.121 3.960 -0.021 0.000 0.607 259 G C -2.728 171.860 174.900 -0.520 0.000 1.270 259 G CA -0.330 44.033 45.100 -1.228 0.000 0.992 259 G HN 1.061 nan 8.290 nan 0.000 0.499 260 P HA 0.559 nan 4.420 nan 0.000 0.276 260 P C -0.377 176.693 177.300 -0.383 0.000 1.252 260 P CA -0.341 62.602 63.100 -0.262 0.000 0.802 260 P CB 0.714 32.403 31.700 -0.019 0.000 1.035 261 W N -0.172 121.171 121.300 0.072 0.000 2.869 261 W HA 0.484 5.131 4.660 -0.021 0.000 0.345 261 W C -0.501 176.056 176.519 0.064 0.000 1.191 261 W CA -0.775 56.604 57.345 0.057 0.000 1.104 261 W CB 1.095 30.584 29.460 0.049 0.000 1.471 261 W HN 0.080 nan 8.180 nan 0.000 0.612 262 L N 1.512 122.915 121.223 0.301 0.000 2.282 262 L HA 0.235 4.563 4.340 -0.021 0.000 0.288 262 L C -0.248 176.735 176.870 0.189 0.000 1.033 262 L CA -1.058 53.905 54.840 0.205 0.000 0.807 262 L CB 0.744 42.884 42.059 0.136 0.000 1.209 262 L HN 0.259 nan 8.230 nan 0.000 0.423 263 Y N 3.850 124.201 120.300 0.085 0.000 2.610 263 Y HA 0.026 4.563 4.550 -0.021 0.000 0.332 263 Y C -0.070 175.851 175.900 0.035 0.000 1.201 263 Y CA 0.345 58.475 58.100 0.050 0.000 1.465 263 Y CB 0.506 38.989 38.460 0.037 0.000 1.283 263 Y HN 0.517 nan 8.280 nan 0.000 0.563 264 D N 5.361 125.314 120.400 -0.745 0.000 2.788 264 D HA 0.106 4.733 4.640 -0.021 0.000 0.247 264 D C 0.177 176.004 176.300 -0.788 0.000 1.236 264 D CA -0.321 53.348 54.000 -0.552 0.000 0.898 264 D CB 1.556 42.206 40.800 -0.249 0.000 1.401 264 D HN 0.884 nan 8.370 nan 0.000 0.549 265 E N 1.912 121.801 120.200 -0.519 0.000 2.114 265 E HA -0.216 4.122 4.350 -0.021 0.000 0.199 265 E C 1.197 177.688 176.600 -0.181 0.000 1.008 265 E CA 1.403 57.650 56.400 -0.255 0.000 0.810 265 E CB 0.274 29.953 29.700 -0.036 0.000 0.739 265 E HN 0.451 nan 8.360 nan 0.000 0.456 266 N N -0.004 118.603 118.700 -0.154 0.000 2.354 266 N HA -0.044 4.684 4.740 -0.021 0.000 0.179 266 N C 1.838 177.282 175.510 -0.111 0.000 1.021 266 N CA 0.670 53.661 53.050 -0.099 0.000 0.887 266 N CB 0.097 38.542 38.487 -0.071 0.000 0.974 266 N HN 0.222 nan 8.380 nan 0.000 0.437 267 I N 0.141 120.614 120.570 -0.161 0.000 2.353 267 I HA -0.154 4.003 4.170 -0.021 0.000 0.248 267 I C 2.445 178.476 176.117 -0.144 0.000 1.119 267 I CA 0.612 61.823 61.300 -0.148 0.000 1.417 267 I CB -0.127 37.775 38.000 -0.163 0.000 1.078 267 I HN 0.031 nan 8.210 nan 0.000 0.421 268 S N -0.341 115.241 115.700 -0.197 0.000 2.356 268 S HA -0.106 4.352 4.470 -0.021 0.000 0.223 268 S C 0.998 175.577 174.600 -0.034 0.000 1.032 268 S CA 0.926 59.070 58.200 -0.094 0.000 1.005 268 S CB -0.043 63.137 63.200 -0.034 0.000 0.867 268 S HN 0.478 nan 8.310 nan 0.000 0.449 269 C N 3.097 122.373 119.300 -0.039 0.000 3.002 269 C HA 0.521 4.969 4.460 -0.021 0.000 0.248 269 C C -2.555 172.419 174.990 -0.027 0.000 1.153 269 C CA -1.674 57.335 59.018 -0.016 0.000 1.502 269 C CB 0.121 27.866 27.740 0.009 0.000 1.805 269 C HN 0.443 nan 8.230 nan 0.000 0.450 270 P HA 0.390 nan 4.420 nan 0.000 0.272 270 P C 0.264 177.551 177.300 -0.022 0.000 1.223 270 P CA 0.545 63.625 63.100 -0.033 0.000 0.784 270 P CB 0.777 32.456 31.700 -0.035 0.000 0.923 271 T N 0.000 114.542 114.554 -0.021 0.000 3.816 271 T HA 0.000 4.337 4.350 -0.021 0.000 0.228 271 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 271 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 271 T HN 0.000 nan 8.240 nan 0.000 0.658