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 2jk9_1_A DATA FIRST_RESID 30 DATA SEQUENCE DYCKPTRLDL LLDMPPVSYD VQLLHSWNNN DRSLNVFVKE DDKLIFHRHP DATA SEQUENCE VAQSTDAIRG KVGYTRGLHV WQITWAMRQR GTHAVVGVAT ADAPLHSVGY DATA SEQUENCE TTLVGNNHES WGWDLGRNRL YHDGKNQPSK TYPAFLEPDE TFIVPDSFLV DATA SEQUENCE ALDMDDGTLS FIVDGQYMGV AFRGLKGKKL YPVVSAVWGH CEIRMRYLNG DATA SEQUENCE LD 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.290 176.300 -0.016 0.000 2.045 30 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 30 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 31 Y N -1.408 118.881 120.300 -0.018 0.000 2.764 31 Y HA 0.584 5.138 4.550 0.006 0.000 0.331 31 Y C -0.931 174.955 175.900 -0.023 0.000 1.280 31 Y CA -1.593 56.495 58.100 -0.019 0.000 1.065 31 Y CB 1.155 39.604 38.460 -0.018 0.000 1.319 31 Y HN 0.446 nan 8.280 nan 0.000 0.453 32 C N 3.128 122.414 119.300 -0.024 0.000 2.265 32 C HA 0.740 5.203 4.460 0.006 0.000 0.332 32 C C 0.612 175.583 174.990 -0.031 0.000 1.248 32 C CA -0.506 58.495 59.018 -0.028 0.000 1.727 32 C CB -0.362 27.361 27.740 -0.028 0.000 2.348 32 C HN 1.112 nan 8.230 nan 0.000 0.519 33 K N 3.442 123.820 120.400 -0.036 0.000 2.159 33 K HA 0.781 5.105 4.320 0.006 0.000 0.266 33 K C -2.601 173.969 176.600 -0.050 0.000 0.975 33 K CA -1.049 55.214 56.287 -0.040 0.000 0.865 33 K CB 0.081 32.557 32.500 -0.039 0.000 1.087 33 K HN 0.668 nan 8.250 nan 0.000 0.446 34 P HA 0.392 nan 4.420 nan 0.000 0.290 34 P C -0.391 176.864 177.300 -0.075 0.000 1.276 34 P CA -0.395 62.668 63.100 -0.063 0.000 0.808 34 P CB 1.299 32.965 31.700 -0.056 0.000 0.966 35 T N 1.721 116.217 114.554 -0.097 0.000 2.860 35 T HA 0.092 4.446 4.350 0.006 0.000 0.299 35 T C 1.492 176.128 174.700 -0.106 0.000 1.045 35 T CA -0.345 61.686 62.100 -0.115 0.000 1.071 35 T CB 0.754 69.519 68.868 -0.171 0.000 0.985 35 T HN 0.392 nan 8.240 nan 0.000 0.537 36 R N 0.263 120.701 120.500 -0.103 0.000 2.103 36 R HA -0.143 4.200 4.340 0.006 0.000 0.242 36 R C 2.213 178.444 176.300 -0.115 0.000 1.142 36 R CA 1.298 57.339 56.100 -0.099 0.000 0.960 36 R CB -0.434 29.809 30.300 -0.095 0.000 0.858 36 R HN 0.503 nan 8.270 nan 0.000 0.439 37 L N 1.352 122.493 121.223 -0.136 0.000 2.012 37 L HA -0.208 4.136 4.340 0.006 0.000 0.210 37 L C 1.388 178.185 176.870 -0.122 0.000 1.073 37 L CA 2.002 56.757 54.840 -0.143 0.000 0.748 37 L CB -0.605 41.345 42.059 -0.180 0.000 0.891 37 L HN 0.176 nan 8.230 nan 0.000 0.431 38 D N -0.494 119.834 120.400 -0.119 0.000 2.097 38 D HA -0.205 4.438 4.640 0.006 0.000 0.195 38 D C 2.347 178.601 176.300 -0.077 0.000 0.989 38 D CA 1.687 55.632 54.000 -0.092 0.000 0.827 38 D CB -0.237 40.510 40.800 -0.088 0.000 0.966 38 D HN 0.383 nan 8.370 nan 0.000 0.456 39 L N 0.561 121.737 121.223 -0.079 0.000 2.083 39 L HA -0.124 4.219 4.340 0.006 0.000 0.209 39 L C 2.614 179.441 176.870 -0.072 0.000 1.083 39 L CA 0.497 55.297 54.840 -0.068 0.000 0.752 39 L CB -0.299 41.721 42.059 -0.066 0.000 0.899 39 L HN 0.057 nan 8.230 nan 0.000 0.433 40 L N -0.208 120.960 121.223 -0.091 0.000 1.994 40 L HA -0.223 4.120 4.340 0.006 0.000 0.208 40 L C 2.463 179.276 176.870 -0.094 0.000 1.071 40 L CA 1.405 56.182 54.840 -0.105 0.000 0.745 40 L CB -0.099 41.877 42.059 -0.139 0.000 0.892 40 L HN 0.181 nan 8.230 nan 0.000 0.431 41 L N 0.258 121.429 121.223 -0.087 0.000 2.265 41 L HA -0.199 4.145 4.340 0.006 0.000 0.215 41 L C 2.551 179.391 176.870 -0.050 0.000 1.117 41 L CA 1.419 56.218 54.840 -0.068 0.000 0.782 41 L CB -1.262 40.764 42.059 -0.056 0.000 0.914 41 L HN 0.500 nan 8.230 nan 0.000 0.441 42 D N 0.132 120.503 120.400 -0.049 0.000 2.347 42 D HA 0.063 4.706 4.640 0.006 0.000 0.213 42 D C 1.187 177.468 176.300 -0.032 0.000 0.985 42 D CA 0.451 54.429 54.000 -0.036 0.000 0.879 42 D CB -0.075 40.703 40.800 -0.036 0.000 0.919 42 D HN 0.357 nan 8.370 nan 0.000 0.526 43 M N -0.322 119.254 119.600 -0.039 0.000 2.247 43 M HA 0.522 5.006 4.480 0.006 0.000 0.326 43 M C -2.696 173.590 176.300 -0.025 0.000 1.134 43 M CA -1.600 53.681 55.300 -0.031 0.000 1.136 43 M CB 1.065 33.644 32.600 -0.035 0.000 1.454 43 M HN -0.212 nan 8.290 nan 0.000 0.467 44 P HA 0.414 nan 4.420 nan 0.000 0.276 44 P C -2.695 174.604 177.300 -0.002 0.000 1.230 44 P CA -0.944 62.154 63.100 -0.003 0.000 0.776 44 P CB -0.372 31.331 31.700 0.006 0.000 0.888 45 P HA 0.010 nan 4.420 nan 0.000 0.272 45 P C -0.042 177.277 177.300 0.032 0.000 1.230 45 P CA -0.293 62.808 63.100 0.001 0.000 0.788 45 P CB 0.083 31.787 31.700 0.007 0.000 0.949 46 V N -0.654 119.289 119.914 0.049 0.000 3.139 46 V HA 0.213 4.336 4.120 0.006 0.000 0.307 46 V C 0.687 176.835 176.094 0.090 0.000 1.095 46 V CA -0.469 61.879 62.300 0.081 0.000 1.160 46 V CB -0.520 31.381 31.823 0.129 0.000 1.003 46 V HN 0.759 nan 8.190 nan 0.000 0.489 47 S N 1.885 117.641 115.700 0.093 0.000 2.572 47 S HA 0.032 4.505 4.470 0.006 0.000 0.267 47 S C 0.657 175.343 174.600 0.145 0.000 1.361 47 S CA 0.617 58.887 58.200 0.117 0.000 1.009 47 S CB -0.166 63.096 63.200 0.103 0.000 0.888 47 S HN 0.935 nan 8.310 nan 0.000 0.553 48 Y N 1.254 121.586 120.300 0.053 0.000 2.181 48 Y HA -0.160 4.393 4.550 0.004 0.000 0.288 48 Y C 1.964 177.897 175.900 0.054 0.000 1.146 48 Y CA 2.469 60.601 58.100 0.054 0.000 1.164 48 Y CB -0.607 37.879 38.460 0.044 0.000 0.982 48 Y HN 0.752 nan 8.280 nan 0.000 0.515 49 D N -0.618 119.881 120.400 0.165 0.000 2.133 49 D HA -0.223 4.421 4.640 0.006 0.000 0.192 49 D C 2.342 178.651 176.300 0.016 0.000 1.001 49 D CA 1.958 56.007 54.000 0.082 0.000 0.844 49 D CB -0.554 40.297 40.800 0.086 0.000 0.944 49 D HN 0.290 nan 8.370 nan 0.000 0.447 50 V N 0.633 120.572 119.914 0.043 0.000 2.427 50 V HA -0.230 3.893 4.120 0.006 0.000 0.248 50 V C 2.453 178.580 176.094 0.055 0.000 1.051 50 V CA 1.478 63.821 62.300 0.071 0.000 1.048 50 V CB -0.494 31.390 31.823 0.102 0.000 0.666 50 V HN 0.213 nan 8.190 nan 0.000 0.456 51 Q N -0.214 119.571 119.800 -0.025 0.000 2.061 51 Q HA -0.200 4.144 4.340 0.006 0.000 0.204 51 Q C 2.302 178.188 176.000 -0.189 0.000 0.984 51 Q CA 1.708 57.453 55.803 -0.096 0.000 0.846 51 Q CB -0.335 28.266 28.738 -0.228 0.000 0.902 51 Q HN 0.521 nan 8.270 nan 0.000 0.421 52 L N 0.335 121.386 121.223 -0.288 0.000 2.079 52 L HA -0.209 4.135 4.340 0.006 0.000 0.210 52 L C 2.211 178.997 176.870 -0.140 0.000 1.081 52 L CA 0.883 55.593 54.840 -0.216 0.000 0.752 52 L CB -0.335 41.630 42.059 -0.157 0.000 0.896 52 L HN 0.281 nan 8.230 nan 0.000 0.433 53 L N -1.263 119.887 121.223 -0.121 0.000 2.201 53 L HA -0.174 4.169 4.340 0.006 0.000 0.212 53 L C 1.876 178.511 176.870 -0.391 0.000 1.105 53 L CA 0.801 55.516 54.840 -0.208 0.000 0.775 53 L CB -0.477 41.465 42.059 -0.195 0.000 0.913 53 L HN 0.412 nan 8.230 nan 0.000 0.440 54 H N -1.005 117.886 119.070 -0.299 0.000 2.520 54 H HA 0.182 4.741 4.556 0.004 0.000 0.284 54 H C 1.127 176.252 175.328 -0.337 0.000 1.037 54 H CA 0.038 55.864 56.048 -0.370 0.000 1.168 54 H CB 0.431 29.825 29.762 -0.613 0.000 1.497 54 H HN 0.307 nan 8.280 nan 0.000 0.547 55 S N -0.354 115.219 115.700 -0.211 0.000 2.661 55 S HA 0.082 4.556 4.470 0.006 0.000 0.265 55 S C 0.084 174.548 174.600 -0.227 0.000 1.225 55 S CA -0.920 57.110 58.200 -0.282 0.000 0.986 55 S CB 0.643 63.737 63.200 -0.176 0.000 1.008 55 S HN 0.260 nan 8.310 nan 0.000 0.565 56 W N 1.230 122.513 121.300 -0.028 0.000 2.314 56 W HA 0.165 4.830 4.660 0.007 0.000 0.339 56 W C 0.947 177.433 176.519 -0.056 0.000 1.293 56 W CA -0.219 57.102 57.345 -0.040 0.000 1.288 56 W CB 0.143 29.611 29.460 0.013 0.000 1.186 56 W HN 0.578 nan 8.180 nan 0.000 0.566 57 N N 2.906 121.723 118.700 0.194 0.000 2.420 57 N HA -0.015 4.729 4.740 0.006 0.000 0.249 57 N C 0.529 176.069 175.510 0.050 0.000 1.033 57 N CA -0.061 53.030 53.050 0.069 0.000 0.944 57 N CB 0.470 38.963 38.487 0.010 0.000 1.113 57 N HN 0.373 nan 8.380 nan 0.000 0.502 58 N N 3.021 121.757 118.700 0.059 0.000 2.550 58 N HA 0.009 4.753 4.740 0.006 0.000 0.186 58 N C -0.345 175.177 175.510 0.020 0.000 1.110 58 N CA 0.725 53.806 53.050 0.051 0.000 0.912 58 N CB 0.045 38.583 38.487 0.084 0.000 0.968 58 N HN 0.558 nan 8.380 nan 0.000 0.448 59 N N -0.921 117.779 118.700 -0.000 0.000 2.275 59 N HA 0.093 4.837 4.740 0.006 0.000 0.236 59 N C -1.114 174.371 175.510 -0.042 0.000 1.154 59 N CA -0.111 52.928 53.050 -0.017 0.000 0.866 59 N CB 0.735 39.212 38.487 -0.015 0.000 1.093 59 N HN 0.029 nan 8.380 nan 0.000 0.515 60 D N 1.123 121.491 120.400 -0.055 0.000 2.714 60 D HA 0.171 4.814 4.640 0.006 0.000 0.264 60 D C -0.938 175.298 176.300 -0.107 0.000 1.231 60 D CA -0.382 53.563 54.000 -0.090 0.000 0.802 60 D CB 0.192 40.917 40.800 -0.124 0.000 1.319 60 D HN 0.272 nan 8.370 nan 0.000 0.528 61 R N -0.764 119.675 120.500 -0.102 0.000 2.734 61 R HA 0.651 4.994 4.340 0.006 0.000 0.271 61 R C -0.606 175.635 176.300 -0.099 0.000 1.021 61 R CA -0.960 55.056 56.100 -0.141 0.000 0.893 61 R CB 0.724 30.925 30.300 -0.165 0.000 1.244 61 R HN -0.042 nan 8.270 nan 0.000 0.464 62 S N 0.415 116.052 115.700 -0.105 0.000 2.558 62 S HA 0.028 4.502 4.470 0.006 0.000 0.291 62 S C 1.227 175.811 174.600 -0.027 0.000 1.306 62 S CA -0.485 57.686 58.200 -0.049 0.000 1.056 62 S CB 0.173 63.367 63.200 -0.011 0.000 0.836 62 S HN 0.571 nan 8.310 nan 0.000 0.504 63 L N 3.717 124.919 121.223 -0.034 0.000 2.353 63 L HA -0.071 4.272 4.340 0.006 0.000 0.220 63 L C 1.525 178.449 176.870 0.089 0.000 1.133 63 L CA 0.737 55.576 54.840 -0.001 0.000 0.798 63 L CB -0.421 41.603 42.059 -0.058 0.000 0.922 63 L HN 0.593 nan 8.230 nan 0.000 0.445 64 N N -0.296 118.467 118.700 0.104 0.000 2.314 64 N HA 0.076 4.820 4.740 0.006 0.000 0.200 64 N C 0.029 175.713 175.510 0.291 0.000 1.135 64 N CA 0.276 53.471 53.050 0.242 0.000 0.835 64 N CB 0.671 39.253 38.487 0.160 0.000 0.989 64 N HN 0.227 nan 8.380 nan 0.000 0.478 65 V N -1.905 118.119 119.914 0.182 0.000 3.126 65 V HA 0.897 5.021 4.120 0.006 0.000 0.314 65 V C -1.021 175.184 176.094 0.185 0.000 1.138 65 V CA -1.122 61.229 62.300 0.084 0.000 1.034 65 V CB 2.072 33.843 31.823 -0.086 0.000 1.075 65 V HN 0.028 nan 8.190 nan 0.000 0.442 66 F N -0.352 119.606 119.950 0.013 0.000 2.641 66 F HA 0.863 5.393 4.527 0.005 0.000 0.308 66 F C -1.062 174.794 175.800 0.095 0.000 1.105 66 F CA -1.281 56.736 58.000 0.029 0.000 0.964 66 F CB 1.229 40.241 39.000 0.019 0.000 1.294 66 F HN 0.444 nan 8.300 nan 0.000 0.442 67 V N 2.848 122.892 119.914 0.217 0.000 2.530 67 V HA 0.206 4.329 4.120 0.006 0.000 0.282 67 V C 0.157 176.415 176.094 0.274 0.000 1.048 67 V CA -0.786 61.633 62.300 0.197 0.000 0.997 67 V CB 1.003 32.950 31.823 0.207 0.000 0.987 67 V HN 0.707 nan 8.190 nan 0.000 0.477 68 K N 4.247 124.763 120.400 0.192 0.000 2.379 68 K HA 0.133 4.457 4.320 0.006 0.000 0.284 68 K C 0.826 177.547 176.600 0.203 0.000 1.044 68 K CA -0.339 56.092 56.287 0.240 0.000 0.974 68 K CB 0.882 33.473 32.500 0.152 0.000 0.962 68 K HN 0.546 nan 8.250 nan 0.000 0.474 69 E N 2.162 122.475 120.200 0.188 0.000 2.106 69 E HA -0.190 4.163 4.350 0.006 0.000 0.192 69 E C 1.240 177.908 176.600 0.114 0.000 0.984 69 E CA 1.315 57.794 56.400 0.131 0.000 0.806 69 E CB 0.034 29.791 29.700 0.094 0.000 0.750 69 E HN 0.711 nan 8.360 nan 0.000 0.458 70 D N 0.038 120.504 120.400 0.110 0.000 2.317 70 D HA -0.111 4.532 4.640 0.006 0.000 0.211 70 D C 0.080 176.443 176.300 0.105 0.000 0.966 70 D CA 0.511 54.566 54.000 0.091 0.000 0.876 70 D CB 0.204 41.050 40.800 0.076 0.000 0.927 70 D HN -0.076 nan 8.370 nan 0.000 0.519 71 D N 0.025 120.504 120.400 0.133 0.000 2.319 71 D HA 0.089 4.732 4.640 0.006 0.000 0.237 71 D C 0.440 176.849 176.300 0.182 0.000 1.353 71 D CA -0.449 53.647 54.000 0.160 0.000 0.992 71 D CB 1.309 42.192 40.800 0.138 0.000 1.368 71 D HN -0.250 nan 8.370 nan 0.000 0.564 72 K N 2.400 122.922 120.400 0.203 0.000 2.486 72 K HA 0.123 4.447 4.320 0.006 0.000 0.194 72 K C 1.558 178.260 176.600 0.169 0.000 1.033 72 K CA 0.111 56.506 56.287 0.180 0.000 1.004 72 K CB 0.716 33.308 32.500 0.153 0.000 0.798 72 K HN 0.501 nan 8.250 nan 0.000 0.495 73 L N 0.856 122.171 121.223 0.155 0.000 2.552 73 L HA 0.107 4.450 4.340 0.006 0.000 0.227 73 L C 0.849 177.876 176.870 0.262 0.000 1.146 73 L CA 0.485 55.390 54.840 0.110 0.000 0.858 73 L CB -0.169 41.925 42.059 0.059 0.000 0.969 73 L HN 0.042 nan 8.230 nan 0.000 0.451 74 I N -0.246 120.500 120.570 0.294 0.000 2.433 74 I HA 0.260 4.434 4.170 0.006 0.000 0.292 74 I C -0.464 175.788 176.117 0.225 0.000 1.001 74 I CA -0.853 60.593 61.300 0.244 0.000 1.119 74 I CB 1.888 39.946 38.000 0.097 0.000 1.289 74 I HN -0.142 nan 8.210 nan 0.000 0.438 75 F N 4.345 124.253 119.950 -0.070 0.000 2.523 75 F HA 0.696 5.226 4.527 0.005 0.000 0.329 75 F C -0.739 174.825 175.800 -0.394 0.000 1.061 75 F CA -0.798 57.002 58.000 -0.335 0.000 0.967 75 F CB 1.122 39.781 39.000 -0.568 0.000 1.218 75 F HN 0.437 nan 8.300 nan 0.000 0.480 76 H N 1.381 120.098 119.070 -0.587 0.000 2.667 76 H HA 0.454 5.013 4.556 0.006 0.000 0.353 76 H C -1.246 173.767 175.328 -0.526 0.000 1.072 76 H CA -0.981 54.642 56.048 -0.709 0.000 1.214 76 H CB 1.380 30.533 29.762 -1.014 0.000 1.600 76 H HN 0.876 nan 8.280 nan 0.000 0.527 77 R N 3.920 124.187 120.500 -0.389 0.000 2.265 77 R HA 0.193 4.537 4.340 0.006 0.000 0.319 77 R C -0.525 175.708 176.300 -0.113 0.000 1.006 77 R CA -0.713 55.306 56.100 -0.136 0.000 0.880 77 R CB 0.301 30.580 30.300 -0.035 0.000 1.077 77 R HN 0.715 nan 8.270 nan 0.000 0.454 78 H N 4.459 123.614 119.070 0.141 0.000 2.871 78 H HA 0.023 4.582 4.556 0.006 0.000 0.355 78 H C -1.803 173.456 175.328 -0.115 0.000 1.092 78 H CA -1.385 54.703 56.048 0.065 0.000 1.420 78 H CB 0.831 30.668 29.762 0.125 0.000 1.400 78 H HN 0.444 nan 8.280 nan 0.000 0.604 79 P HA 0.017 nan 4.420 nan 0.000 0.226 79 P C -0.407 176.874 177.300 -0.031 0.000 1.783 79 P CA -0.046 62.951 63.100 -0.171 0.000 0.980 79 P CB -0.455 31.099 31.700 -0.244 0.000 1.967 80 V N 1.940 121.874 119.914 0.034 0.000 2.406 80 V HA 0.392 4.516 4.120 0.006 0.000 0.272 80 V C 1.066 177.209 176.094 0.081 0.000 1.043 80 V CA -0.831 61.502 62.300 0.055 0.000 0.915 80 V CB 0.831 32.703 31.823 0.081 0.000 0.988 80 V HN 0.384 nan 8.190 nan 0.000 0.466 81 A N 4.846 127.698 122.820 0.053 0.000 2.445 81 A HA 0.412 4.736 4.320 0.006 0.000 0.242 81 A C 0.738 178.302 177.584 -0.034 0.000 1.075 81 A CA -0.151 51.925 52.037 0.065 0.000 0.777 81 A CB 0.039 19.055 19.000 0.027 0.000 1.013 81 A HN 0.929 nan 8.150 nan 0.000 0.493 82 Q N -0.595 119.060 119.800 -0.241 0.000 2.452 82 Q HA -0.152 4.191 4.340 0.006 0.000 0.318 82 Q C -0.132 175.651 176.000 -0.362 0.000 1.386 82 Q CA 1.472 56.897 55.803 -0.631 0.000 0.872 82 Q CB -1.872 26.647 28.738 -0.364 0.000 1.151 82 Q HN 1.020 nan 8.270 nan 0.000 0.417 83 S N -0.733 114.849 115.700 -0.196 0.000 2.546 83 S HA 0.664 5.138 4.470 0.006 0.000 0.272 83 S C -0.729 173.925 174.600 0.090 0.000 1.140 83 S CA -0.219 57.975 58.200 -0.011 0.000 0.920 83 S CB 1.818 65.109 63.200 0.152 0.000 1.083 83 S HN 0.149 nan 8.310 nan 0.000 0.476 84 T N 4.004 118.531 114.554 -0.045 0.000 2.829 84 T HA 0.595 4.949 4.350 0.006 0.000 0.280 84 T C -1.535 173.178 174.700 0.021 0.000 0.999 84 T CA -0.734 61.382 62.100 0.026 0.000 0.983 84 T CB 1.121 69.966 68.868 -0.037 0.000 0.968 84 T HN 0.602 nan 8.240 nan 0.000 0.446 85 D N 1.263 121.719 120.400 0.092 0.000 2.879 85 D HA 0.608 5.252 4.640 0.006 0.000 0.236 85 D C -0.719 175.580 176.300 -0.001 0.000 1.171 85 D CA -0.471 53.579 54.000 0.082 0.000 0.868 85 D CB 2.549 43.419 40.800 0.117 0.000 1.598 85 D HN 0.648 nan 8.370 nan 0.000 0.497 86 A N 1.741 124.519 122.820 -0.071 0.000 2.435 86 A HA 0.911 5.235 4.320 0.006 0.000 0.296 86 A C -1.125 176.264 177.584 -0.325 0.000 1.147 86 A CA -0.741 51.195 52.037 -0.167 0.000 0.775 86 A CB 1.915 20.885 19.000 -0.049 0.000 1.340 86 A HN 0.602 nan 8.150 nan 0.000 0.427 87 I N -0.449 119.860 120.570 -0.436 0.000 2.775 87 I HA 0.485 4.658 4.170 0.006 0.000 0.295 87 I C -0.959 175.051 176.117 -0.178 0.000 1.287 87 I CA -0.525 60.495 61.300 -0.466 0.000 1.029 87 I CB 1.769 39.169 38.000 -1.001 0.000 1.282 87 I HN 0.790 nan 8.210 nan 0.000 0.426 88 R N 3.916 124.401 120.500 -0.025 0.000 2.540 88 R HA 0.568 4.912 4.340 0.006 0.000 0.287 88 R C 0.117 176.571 176.300 0.257 0.000 0.980 88 R CA -0.545 55.632 56.100 0.128 0.000 0.966 88 R CB 1.664 31.917 30.300 -0.079 0.000 1.106 88 R HN 0.806 nan 8.270 nan 0.000 0.480 89 G N 1.010 109.958 108.800 0.248 0.000 2.614 89 G HA2 -0.067 3.896 3.960 0.006 0.000 0.239 89 G HA3 -0.067 3.896 3.960 0.006 0.000 0.239 89 G C 0.284 175.207 174.900 0.039 0.000 1.240 89 G CA -0.301 44.812 45.100 0.022 0.000 0.842 89 G HN 0.604 nan 8.290 nan 0.000 0.584 90 K N -0.871 119.480 120.400 -0.081 0.000 2.283 90 K HA 0.022 4.345 4.320 0.006 0.000 0.202 90 K C 0.440 176.958 176.600 -0.136 0.000 1.048 90 K CA 0.495 56.728 56.287 -0.090 0.000 0.948 90 K CB 0.123 32.529 32.500 -0.157 0.000 0.742 90 K HN 0.193 nan 8.250 nan 0.000 0.458 91 V N 1.046 120.748 119.914 -0.353 0.000 2.409 91 V HA 0.327 4.450 4.120 0.006 0.000 0.291 91 V C 0.096 175.474 176.094 -1.193 0.000 1.020 91 V CA -1.096 60.777 62.300 -0.711 0.000 0.848 91 V CB 1.438 32.696 31.823 -0.942 0.000 0.990 91 V HN 0.174 nan 8.190 nan 0.000 0.430 92 G N 3.873 111.852 108.800 -1.368 0.000 2.327 92 G HA2 0.494 4.458 3.960 0.006 0.000 0.302 92 G HA3 0.494 4.458 3.960 0.006 0.000 0.302 92 G C -0.912 173.407 174.900 -0.969 0.000 1.113 92 G CA -0.176 43.866 45.100 -1.763 0.000 0.921 92 G HN 0.533 nan 8.290 nan 0.000 0.425 93 Y N 1.551 121.583 120.300 -0.447 0.000 2.335 93 Y HA 0.327 4.880 4.550 0.004 0.000 0.331 93 Y C 1.741 177.538 175.900 -0.172 0.000 1.094 93 Y CA -0.107 57.813 58.100 -0.299 0.000 1.253 93 Y CB 1.864 40.137 38.460 -0.311 0.000 1.203 93 Y HN 0.603 nan 8.280 nan 0.000 0.508 94 T N -0.367 114.204 114.554 0.028 0.000 2.959 94 T HA 0.289 4.642 4.350 0.006 0.000 0.254 94 T C 0.246 174.988 174.700 0.069 0.000 1.003 94 T CA -0.314 61.799 62.100 0.022 0.000 0.950 94 T CB 0.247 69.110 68.868 -0.008 0.000 1.090 94 T HN 0.695 nan 8.240 nan 0.000 0.503 95 R N -0.296 120.284 120.500 0.134 0.000 2.716 95 R HA 0.617 4.961 4.340 0.006 0.000 0.271 95 R C -0.119 176.333 176.300 0.253 0.000 1.028 95 R CA -0.465 55.719 56.100 0.140 0.000 0.883 95 R CB 0.591 30.946 30.300 0.092 0.000 1.250 95 R HN 0.579 nan 8.270 nan 0.000 0.465 96 G N 0.248 109.129 108.800 0.135 0.000 2.756 96 G HA2 -0.008 3.955 3.960 0.006 0.000 0.678 96 G HA3 -0.008 3.955 3.960 0.006 0.000 0.678 96 G C -1.598 173.258 174.900 -0.072 0.000 1.349 96 G CA -0.261 44.851 45.100 0.020 0.000 0.847 96 G HN 0.728 nan 8.290 nan 0.000 0.548 97 L N 1.519 122.557 121.223 -0.309 0.000 2.309 97 L HA 0.845 5.189 4.340 0.006 0.000 0.282 97 L C -0.050 176.445 176.870 -0.624 0.000 1.036 97 L CA -0.788 53.871 54.840 -0.301 0.000 0.806 97 L CB 1.170 43.101 42.059 -0.215 0.000 1.220 97 L HN 0.752 nan 8.230 nan 0.000 0.429 98 H N 4.336 123.302 119.070 -0.174 0.000 2.856 98 H HA 0.593 5.152 4.556 0.005 0.000 0.355 98 H C -1.379 173.789 175.328 -0.266 0.000 1.079 98 H CA -0.668 55.248 56.048 -0.220 0.000 1.240 98 H CB 2.175 31.745 29.762 -0.320 0.000 1.701 98 H HN 0.412 nan 8.280 nan 0.000 0.527 99 V N 3.552 123.310 119.914 -0.260 0.000 2.531 99 V HA 0.281 4.405 4.120 0.006 0.000 0.301 99 V C -0.908 175.061 176.094 -0.207 0.000 1.034 99 V CA -0.892 61.220 62.300 -0.312 0.000 0.865 99 V CB 1.517 33.173 31.823 -0.277 0.000 0.995 99 V HN 0.757 nan 8.190 nan 0.000 0.424 100 W N 2.715 123.902 121.300 -0.189 0.000 2.864 100 W HA 0.777 5.440 4.660 0.005 0.000 0.343 100 W C -0.663 175.818 176.519 -0.063 0.000 1.109 100 W CA -1.053 56.215 57.345 -0.128 0.000 1.192 100 W CB 1.318 30.765 29.460 -0.023 0.000 1.426 100 W HN 0.536 nan 8.180 nan 0.000 0.529 101 Q N 2.708 122.598 119.800 0.150 0.000 2.257 101 Q HA 0.454 4.798 4.340 0.006 0.000 0.255 101 Q C -1.151 174.891 176.000 0.070 0.000 0.920 101 Q CA -0.941 54.887 55.803 0.042 0.000 0.927 101 Q CB 1.506 30.262 28.738 0.030 0.000 1.229 101 Q HN 0.663 nan 8.270 nan 0.000 0.433 102 I N 2.405 122.902 120.570 -0.121 0.000 2.377 102 I HA 0.404 4.577 4.170 0.006 0.000 0.293 102 I C -1.226 174.801 176.117 -0.149 0.000 0.987 102 I CA 0.248 61.489 61.300 -0.098 0.000 1.185 102 I CB 2.048 39.977 38.000 -0.118 0.000 1.341 102 I HN 0.462 nan 8.210 nan 0.000 0.455 103 T N 7.668 122.251 114.554 0.048 0.000 2.786 103 T HA 0.369 4.722 4.350 0.006 0.000 0.283 103 T C -1.465 173.356 174.700 0.203 0.000 0.992 103 T CA -0.072 62.093 62.100 0.109 0.000 0.954 103 T CB 0.655 69.577 68.868 0.091 0.000 0.934 103 T HN 0.617 nan 8.240 nan 0.000 0.440 104 W N 3.921 125.250 121.300 0.048 0.000 2.642 104 W HA 0.610 5.274 4.660 0.006 0.000 0.304 104 W C -0.443 176.075 176.519 -0.002 0.000 1.023 104 W CA -1.895 55.466 57.345 0.027 0.000 1.290 104 W CB 0.175 29.686 29.460 0.085 0.000 1.190 104 W HN 0.831 nan 8.180 nan 0.000 0.374 105 A N 5.866 128.856 122.820 0.283 0.000 2.567 105 A HA 0.040 4.363 4.320 0.006 0.000 0.240 105 A C 1.343 178.919 177.584 -0.014 0.000 1.053 105 A CA 0.607 52.708 52.037 0.106 0.000 0.755 105 A CB 0.477 19.514 19.000 0.063 0.000 0.978 105 A HN 0.766 nan 8.150 nan 0.000 0.507 106 M N 1.969 121.514 119.600 -0.091 0.000 2.144 106 M HA -0.242 4.241 4.480 0.006 0.000 0.260 106 M C 2.264 178.375 176.300 -0.314 0.000 1.067 106 M CA 2.392 57.563 55.300 -0.214 0.000 1.095 106 M CB -0.410 32.096 32.600 -0.157 0.000 1.365 106 M HN 0.928 nan 8.290 nan 0.000 0.406 107 R N 0.460 120.799 120.500 -0.268 0.000 2.235 107 R HA -0.106 4.237 4.340 0.006 0.000 0.213 107 R C 0.896 176.738 176.300 -0.764 0.000 1.059 107 R CA 1.023 56.895 56.100 -0.379 0.000 0.997 107 R CB -0.375 29.811 30.300 -0.189 0.000 0.884 107 R HN 0.494 nan 8.270 nan 0.000 0.462 108 Q N 0.312 119.730 119.800 -0.636 0.000 2.189 108 Q HA 0.231 4.575 4.340 0.006 0.000 0.221 108 Q C 0.882 176.542 176.000 -0.566 0.000 0.848 108 Q CA -0.230 55.025 55.803 -0.914 0.000 1.007 108 Q CB 0.914 29.577 28.738 -0.125 0.000 1.116 108 Q HN 0.335 nan 8.270 nan 0.000 0.481 109 R N -0.108 119.991 120.500 -0.669 0.000 2.156 109 R HA 0.123 4.466 4.340 0.006 0.000 0.207 109 R C 1.048 177.182 176.300 -0.276 0.000 1.040 109 R CA 0.652 56.446 56.100 -0.510 0.000 1.013 109 R CB 0.250 30.089 30.300 -0.769 0.000 0.931 109 R HN 0.341 nan 8.270 nan 0.000 0.465 110 G N 0.573 109.165 108.800 -0.347 0.000 2.575 110 G HA2 -0.410 3.554 3.960 0.006 0.000 0.267 110 G HA3 -0.410 3.554 3.960 0.006 0.000 0.267 110 G C 0.777 175.616 174.900 -0.102 0.000 1.264 110 G CA 0.572 45.683 45.100 0.019 0.000 0.935 110 G HN 0.340 nan 8.290 nan 0.000 0.568 111 T N -3.493 111.025 114.554 -0.059 0.000 3.043 111 T HA 0.227 4.581 4.350 0.006 0.000 0.263 111 T C 0.908 175.359 174.700 -0.415 0.000 1.094 111 T CA 1.996 63.988 62.100 -0.180 0.000 1.127 111 T CB -0.009 68.825 68.868 -0.057 0.000 0.905 111 T HN 0.958 nan 8.240 nan 0.000 0.490 112 H N 0.642 119.663 119.070 -0.082 0.000 2.852 112 H HA 0.659 5.218 4.556 0.006 0.000 0.274 112 H C -0.855 174.460 175.328 -0.022 0.000 1.321 112 H CA -0.520 55.495 56.048 -0.055 0.000 1.582 112 H CB 0.836 30.599 29.762 0.002 0.000 1.699 112 H HN 0.400 nan 8.280 nan 0.000 0.546 113 A N 2.791 125.546 122.820 -0.108 0.000 2.267 113 A HA 0.654 4.977 4.320 0.006 0.000 0.315 113 A C -0.836 176.664 177.584 -0.140 0.000 1.297 113 A CA -0.597 51.276 52.037 -0.272 0.000 0.865 113 A CB 0.428 18.803 19.000 -1.041 0.000 1.165 113 A HN 0.375 nan 8.150 nan 0.000 0.513 114 V N 3.204 123.264 119.914 0.244 0.000 2.588 114 V HA 0.560 4.683 4.120 0.006 0.000 0.304 114 V C -0.470 175.934 176.094 0.516 0.000 1.042 114 V CA -0.535 61.938 62.300 0.290 0.000 0.877 114 V CB 1.824 33.804 31.823 0.261 0.000 0.996 114 V HN 0.628 nan 8.190 nan 0.000 0.425 115 V N 3.385 123.628 119.914 0.549 0.000 2.656 115 V HA 1.032 5.155 4.120 0.006 0.000 0.307 115 V C 0.517 177.089 176.094 0.797 0.000 1.051 115 V CA 0.501 63.243 62.300 0.736 0.000 0.893 115 V CB 1.320 33.679 31.823 0.893 0.000 0.999 115 V HN 1.149 nan 8.190 nan 0.000 0.426 116 G N 2.926 112.184 108.800 0.762 0.000 2.565 116 G HA2 0.619 4.582 3.960 0.006 0.000 0.142 116 G HA3 0.619 4.582 3.960 0.006 0.000 0.142 116 G C -1.050 174.228 174.900 0.630 0.000 1.181 116 G CA 0.346 45.875 45.100 0.715 0.000 1.066 116 G HN 1.402 nan 8.290 nan 0.000 0.530 117 V N -2.686 117.536 119.914 0.514 0.000 3.102 117 V HA 1.029 5.152 4.120 0.006 0.000 0.312 117 V C -0.180 176.224 176.094 0.516 0.000 1.135 117 V CA -0.294 62.289 62.300 0.471 0.000 1.022 117 V CB 1.197 33.226 31.823 0.343 0.000 1.056 117 V HN 2.454 nan 8.190 nan 0.000 0.436 118 A N 1.089 124.195 122.820 0.477 0.000 2.594 118 A HA 0.906 5.230 4.320 0.006 0.000 0.295 118 A C -0.119 177.749 177.584 0.473 0.000 1.071 118 A CA -0.076 52.248 52.037 0.478 0.000 0.685 118 A CB 1.461 20.642 19.000 0.301 0.000 1.285 118 A HN 1.993 nan 8.150 nan 0.000 0.405 119 T N -1.053 113.771 114.554 0.450 0.000 2.788 119 T HA 0.496 4.850 4.350 0.006 0.000 0.287 119 T C 1.382 176.204 174.700 0.203 0.000 1.007 119 T CA 0.326 62.647 62.100 0.369 0.000 1.005 119 T CB 0.903 69.952 68.868 0.302 0.000 1.012 119 T HN 1.821 nan 8.240 nan 0.000 0.530 120 A N 0.230 123.135 122.820 0.142 0.000 2.125 120 A HA -0.021 4.302 4.320 0.006 0.000 0.219 120 A C 1.771 179.326 177.584 -0.049 0.000 1.156 120 A CA 1.287 53.259 52.037 -0.109 0.000 0.671 120 A CB -0.679 18.299 19.000 -0.037 0.000 0.794 120 A HN 0.867 nan 8.150 nan 0.000 0.459 121 D N -0.380 120.038 120.400 0.029 0.000 2.349 121 D HA 0.289 4.932 4.640 0.006 0.000 0.214 121 D C 0.754 177.065 176.300 0.018 0.000 1.063 121 D CA 0.633 54.646 54.000 0.021 0.000 0.847 121 D CB 0.051 40.877 40.800 0.043 0.000 0.933 121 D HN 0.407 nan 8.370 nan 0.000 0.513 122 A N 2.614 125.451 122.820 0.028 0.000 2.440 122 A HA 0.349 4.673 4.320 0.006 0.000 0.251 122 A C -2.089 175.495 177.584 0.001 0.000 1.089 122 A CA -0.870 51.180 52.037 0.022 0.000 0.779 122 A CB 0.006 19.038 19.000 0.054 0.000 1.022 122 A HN -0.079 nan 8.150 nan 0.000 0.492 123 P HA 0.150 nan 4.420 nan 0.000 0.271 123 P C -0.042 177.259 177.300 0.002 0.000 1.216 123 P CA 0.070 63.169 63.100 -0.001 0.000 0.771 123 P CB 0.671 32.367 31.700 -0.006 0.000 0.864 124 L N 1.340 122.570 121.223 0.010 0.000 2.667 124 L HA 0.241 4.584 4.340 0.006 0.000 0.232 124 L C 0.661 177.572 176.870 0.068 0.000 1.138 124 L CA 0.114 54.958 54.840 0.007 0.000 0.921 124 L CB -0.426 41.614 42.059 -0.032 0.000 1.180 124 L HN 0.575 nan 8.230 nan 0.000 0.487 125 H N -0.945 118.103 119.070 -0.037 0.000 3.038 125 H HA 0.515 5.075 4.556 0.006 0.000 0.362 125 H C -1.336 173.972 175.328 -0.033 0.000 1.167 125 H CA -0.516 55.514 56.048 -0.031 0.000 1.197 125 H CB 1.754 31.497 29.762 -0.031 0.000 1.840 125 H HN -0.103 nan 8.280 nan 0.000 0.540 126 S N 2.469 117.685 115.700 -0.807 0.000 2.570 126 S HA 0.445 4.919 4.470 0.006 0.000 0.286 126 S C -0.808 173.307 174.600 -0.808 0.000 1.099 126 S CA -0.851 56.974 58.200 -0.626 0.000 0.913 126 S CB 1.893 64.908 63.200 -0.309 0.000 1.085 126 S HN 0.494 nan 8.310 nan 0.000 0.480 127 V N 2.034 121.712 119.914 -0.395 0.000 2.811 127 V HA 0.628 4.752 4.120 0.006 0.000 0.302 127 V C 1.083 177.022 176.094 -0.258 0.000 1.063 127 V CA 1.068 63.229 62.300 -0.231 0.000 1.088 127 V CB 0.128 31.888 31.823 -0.105 0.000 0.982 127 V HN 1.377 nan 8.190 nan 0.000 0.485 128 G N 3.103 111.718 108.800 -0.309 0.000 2.796 128 G HA2 -0.191 3.772 3.960 0.006 0.000 0.571 128 G HA3 -0.191 3.772 3.960 0.006 0.000 0.571 128 G C -1.191 173.467 174.900 -0.405 0.000 1.370 128 G CA -0.524 44.335 45.100 -0.402 0.000 0.856 128 G HN 0.670 nan 8.290 nan 0.000 0.538 129 Y N 0.472 120.658 120.300 -0.191 0.000 2.342 129 Y HA 0.737 5.291 4.550 0.006 0.000 0.338 129 Y C 1.038 176.496 175.900 -0.737 0.000 0.965 129 Y CA -0.250 57.663 58.100 -0.311 0.000 1.159 129 Y CB 1.837 40.222 38.460 -0.125 0.000 1.157 129 Y HN 0.832 nan 8.280 nan 0.000 0.486 130 T N 0.357 114.561 114.554 -0.584 0.000 2.816 130 T HA 0.327 4.681 4.350 0.006 0.000 0.299 130 T C -0.473 174.050 174.700 -0.295 0.000 1.230 130 T CA -0.768 60.989 62.100 -0.572 0.000 1.007 130 T CB 1.090 69.792 68.868 -0.277 0.000 1.289 130 T HN 0.521 nan 8.240 nan 0.000 0.508 131 T N 2.778 117.235 114.554 -0.162 0.000 4.104 131 T HA 0.219 4.572 4.350 0.006 0.000 0.285 131 T C 1.525 176.161 174.700 -0.107 0.000 1.346 131 T CA -0.403 61.615 62.100 -0.137 0.000 1.158 131 T CB -0.329 68.257 68.868 -0.471 0.000 1.290 131 T HN 0.412 nan 8.240 nan 0.000 0.975 132 L N 3.511 124.703 121.223 -0.051 0.000 2.012 132 L HA 0.096 4.439 4.340 0.006 0.000 0.210 132 L C 1.025 177.896 176.870 0.001 0.000 1.073 132 L CA 1.460 56.275 54.840 -0.041 0.000 0.748 132 L CB -0.416 41.625 42.059 -0.031 0.000 0.891 132 L HN 0.423 nan 8.230 nan 0.000 0.431 133 V N 1.700 121.654 119.914 0.068 0.000 2.403 133 V HA 0.420 4.543 4.120 0.006 0.000 0.265 133 V C 1.289 177.460 176.094 0.127 0.000 1.034 133 V CA 0.747 63.123 62.300 0.127 0.000 1.036 133 V CB -0.432 31.529 31.823 0.229 0.000 1.032 133 V HN 0.738 nan 8.190 nan 0.000 0.478 134 G N 4.798 113.637 108.800 0.064 0.000 2.229 134 G HA2 -0.209 3.755 3.960 0.006 0.000 0.189 134 G HA3 -0.209 3.755 3.960 0.006 0.000 0.189 134 G C 0.658 175.552 174.900 -0.010 0.000 1.000 134 G CA 0.009 45.159 45.100 0.083 0.000 0.663 134 G HN 0.565 nan 8.290 nan 0.000 0.493 135 N N 1.475 120.136 118.700 -0.065 0.000 2.434 135 N HA 0.185 4.928 4.740 0.006 0.000 0.196 135 N C 0.551 175.967 175.510 -0.157 0.000 1.183 135 N CA 1.029 54.020 53.050 -0.100 0.000 0.849 135 N CB -0.050 38.378 38.487 -0.098 0.000 0.992 135 N HN 0.939 nan 8.380 nan 0.000 0.460 136 N N -2.814 115.749 118.700 -0.228 0.000 3.106 136 N HA 0.164 4.908 4.740 0.006 0.000 0.253 136 N C 0.036 175.273 175.510 -0.454 0.000 1.506 136 N CA -0.652 52.228 53.050 -0.283 0.000 0.876 136 N CB 0.468 38.873 38.487 -0.137 0.000 1.452 136 N HN -0.198 nan 8.380 nan 0.000 0.542 137 H N -0.613 118.269 119.070 -0.314 0.000 2.524 137 H HA 0.078 4.638 4.556 0.006 0.000 0.282 137 H C -0.028 175.103 175.328 -0.329 0.000 1.016 137 H CA 0.951 56.787 56.048 -0.353 0.000 1.270 137 H CB 0.384 30.054 29.762 -0.154 0.000 1.394 137 H HN 0.550 nan 8.280 nan 0.000 0.568 138 E N 0.922 121.017 120.200 -0.174 0.000 2.481 138 E HA 0.079 4.432 4.350 0.006 0.000 0.198 138 E C 0.331 176.831 176.600 -0.168 0.000 1.027 138 E CA -0.013 56.326 56.400 -0.102 0.000 0.900 138 E CB 0.564 30.276 29.700 0.021 0.000 0.993 138 E HN 0.309 nan 8.360 nan 0.000 0.482 139 S N -0.713 114.713 115.700 -0.457 0.000 2.556 139 S HA 0.622 5.095 4.470 0.006 0.000 0.271 139 S C -1.182 173.217 174.600 -0.335 0.000 1.135 139 S CA -0.989 57.121 58.200 -0.149 0.000 0.858 139 S CB 1.480 64.702 63.200 0.037 0.000 1.114 139 S HN 0.144 nan 8.310 nan 0.000 0.468 140 W N 0.817 122.102 121.300 -0.025 0.000 2.756 140 W HA 0.595 5.259 4.660 0.007 0.000 0.333 140 W C -0.176 176.301 176.519 -0.070 0.000 1.025 140 W CA -0.918 56.171 57.345 -0.426 0.000 1.246 140 W CB 2.301 31.109 29.460 -1.087 0.000 1.358 140 W HN 1.162 nan 8.180 nan 0.000 0.444 141 G N 1.630 110.692 108.800 0.437 0.000 2.620 141 G HA2 0.480 4.443 3.960 0.006 0.000 0.301 141 G HA3 0.480 4.443 3.960 0.006 0.000 0.301 141 G C -2.463 172.915 174.900 0.797 0.000 1.347 141 G CA -0.559 44.920 45.100 0.631 0.000 0.971 141 G HN 0.330 nan 8.290 nan 0.000 0.488 142 W N 3.084 124.648 121.300 0.440 0.000 2.314 142 W HA 0.446 5.109 4.660 0.005 0.000 0.310 142 W C -0.533 176.056 176.519 0.116 0.000 1.075 142 W CA -1.701 55.731 57.345 0.146 0.000 1.253 142 W CB 1.311 30.597 29.460 -0.291 0.000 1.238 142 W HN 0.405 nan 8.180 nan 0.000 0.440 143 D N 6.045 126.595 120.400 0.250 0.000 2.352 143 D HA 0.002 4.646 4.640 0.006 0.000 0.245 143 D C 1.356 177.366 176.300 -0.483 0.000 1.224 143 D CA 0.126 54.110 54.000 -0.026 0.000 0.879 143 D CB 0.902 41.806 40.800 0.174 0.000 1.057 143 D HN 0.540 nan 8.370 nan 0.000 0.491 144 L N 3.263 124.067 121.223 -0.699 0.000 2.083 144 L HA -0.097 4.246 4.340 0.006 0.000 0.209 144 L C 2.433 178.868 176.870 -0.724 0.000 1.083 144 L CA 1.376 55.621 54.840 -0.990 0.000 0.752 144 L CB -0.381 41.147 42.059 -0.885 0.000 0.899 144 L HN 0.461 nan 8.230 nan 0.000 0.433 145 G N -0.276 108.213 108.800 -0.519 0.000 2.403 145 G HA2 -0.177 3.787 3.960 0.006 0.000 0.216 145 G HA3 -0.177 3.787 3.960 0.006 0.000 0.216 145 G C 1.761 176.464 174.900 -0.329 0.000 1.154 145 G CA 0.166 45.022 45.100 -0.407 0.000 0.784 145 G HN 0.283 nan 8.290 nan 0.000 0.538 146 R N -0.095 120.248 120.500 -0.262 0.000 2.276 146 R HA 0.122 4.465 4.340 0.006 0.000 0.196 146 R C 0.225 176.437 176.300 -0.147 0.000 0.961 146 R CA 0.275 56.284 56.100 -0.152 0.000 1.024 146 R CB -0.137 30.149 30.300 -0.023 0.000 0.940 146 R HN 0.417 nan 8.270 nan 0.000 0.480 147 N N 1.159 119.725 118.700 -0.223 0.000 2.696 147 N HA -0.213 4.530 4.740 0.006 0.000 0.256 147 N C -1.127 174.462 175.510 0.133 0.000 1.031 147 N CA 0.429 53.439 53.050 -0.066 0.000 0.730 147 N CB -0.580 37.760 38.487 -0.246 0.000 0.894 147 N HN 0.212 nan 8.380 nan 0.000 0.544 148 R N 0.231 120.862 120.500 0.219 0.000 2.698 148 R HA 0.541 4.885 4.340 0.006 0.000 0.275 148 R C -0.860 175.545 176.300 0.176 0.000 1.001 148 R CA -0.868 55.296 56.100 0.106 0.000 0.896 148 R CB 1.668 31.939 30.300 -0.048 0.000 1.218 148 R HN 0.011 nan 8.270 nan 0.000 0.462 149 L N 2.608 123.790 121.223 -0.068 0.000 2.309 149 L HA 0.518 4.862 4.340 0.006 0.000 0.282 149 L C -1.069 175.748 176.870 -0.088 0.000 1.036 149 L CA -0.686 54.169 54.840 0.025 0.000 0.806 149 L CB 0.762 42.639 42.059 -0.304 0.000 1.220 149 L HN 0.484 nan 8.230 nan 0.000 0.429 150 Y N 1.045 121.612 120.300 0.446 0.000 2.391 150 Y HA 0.515 5.068 4.550 0.006 0.000 0.341 150 Y C -0.374 175.731 175.900 0.341 0.000 0.965 150 Y CA -0.743 57.547 58.100 0.315 0.000 1.067 150 Y CB 1.772 40.349 38.460 0.195 0.000 1.199 150 Y HN 0.506 nan 8.280 nan 0.000 0.450 151 H N 1.844 121.042 119.070 0.214 0.000 3.026 151 H HA 0.299 4.859 4.556 0.006 0.000 0.352 151 H C -0.817 174.430 175.328 -0.135 0.000 1.090 151 H CA -1.181 54.805 56.048 -0.104 0.000 1.268 151 H CB 1.429 31.089 29.762 -0.169 0.000 1.816 151 H HN 0.582 nan 8.280 nan 0.000 0.518 152 D N 2.857 122.725 120.400 -0.888 0.000 2.689 152 D HA -0.139 4.504 4.640 0.006 0.000 0.237 152 D C 1.388 177.480 176.300 -0.347 0.000 1.148 152 D CA 1.427 54.970 54.000 -0.762 0.000 0.656 152 D CB -0.938 39.313 40.800 -0.914 0.000 1.050 152 D HN 0.922 nan 8.370 nan 0.000 0.426 153 G N -0.203 108.495 108.800 -0.170 0.000 2.485 153 G HA2 -0.341 3.622 3.960 0.006 0.000 0.221 153 G HA3 -0.341 3.622 3.960 0.006 0.000 0.221 153 G C 1.683 176.559 174.900 -0.040 0.000 1.115 153 G CA 1.055 46.153 45.100 -0.003 0.000 0.751 153 G HN 0.418 nan 8.290 nan 0.000 0.567 154 K N 0.255 120.589 120.400 -0.110 0.000 2.283 154 K HA 0.031 4.355 4.320 0.006 0.000 0.202 154 K C 1.858 178.418 176.600 -0.068 0.000 1.048 154 K CA 1.143 57.381 56.287 -0.081 0.000 0.948 154 K CB -0.200 32.242 32.500 -0.096 0.000 0.742 154 K HN 0.519 nan 8.250 nan 0.000 0.458 155 N N -0.563 118.077 118.700 -0.101 0.000 2.193 155 N HA 0.106 4.849 4.740 0.006 0.000 0.210 155 N C -0.214 175.271 175.510 -0.041 0.000 1.215 155 N CA 0.091 53.100 53.050 -0.068 0.000 0.901 155 N CB 0.959 39.391 38.487 -0.092 0.000 1.060 155 N HN 0.375 nan 8.380 nan 0.000 0.508 156 Q N 0.841 120.613 119.800 -0.046 0.000 2.389 156 Q HA 0.459 4.803 4.340 0.006 0.000 0.277 156 Q C -2.634 173.375 176.000 0.014 0.000 1.082 156 Q CA -1.709 54.090 55.803 -0.006 0.000 0.810 156 Q CB 2.783 31.521 28.738 0.001 0.000 1.374 156 Q HN 0.003 nan 8.270 nan 0.000 0.422 157 P HA 0.007 nan 4.420 nan 0.000 0.274 157 P C -0.453 176.828 177.300 -0.031 0.000 1.231 157 P CA -0.168 62.935 63.100 0.004 0.000 0.790 157 P CB 0.881 32.581 31.700 -0.000 0.000 0.951 158 S N 1.775 117.408 115.700 -0.112 0.000 2.600 158 S HA 0.311 4.784 4.470 0.006 0.000 0.265 158 S C -0.033 174.451 174.600 -0.194 0.000 1.325 158 S CA -0.384 57.625 58.200 -0.317 0.000 1.002 158 S CB 0.549 63.278 63.200 -0.786 0.000 0.921 158 S HN 0.410 nan 8.310 nan 0.000 0.554 159 K N 0.431 120.704 120.400 -0.212 0.000 2.422 159 K HA 0.395 4.719 4.320 0.006 0.000 0.251 159 K C -0.795 175.736 176.600 -0.116 0.000 0.933 159 K CA -0.673 55.535 56.287 -0.131 0.000 0.798 159 K CB 1.914 34.349 32.500 -0.108 0.000 1.238 159 K HN 0.607 nan 8.250 nan 0.000 0.428 160 T N 2.026 116.532 114.554 -0.080 0.000 2.928 160 T HA 0.054 4.408 4.350 0.006 0.000 0.305 160 T C -1.027 173.656 174.700 -0.029 0.000 1.035 160 T CA 0.617 62.678 62.100 -0.064 0.000 1.145 160 T CB -0.159 68.657 68.868 -0.086 0.000 0.963 160 T HN 0.417 nan 8.240 nan 0.000 0.545 161 Y N 5.129 125.319 120.300 -0.184 0.000 2.399 161 Y HA 0.362 4.915 4.550 0.006 0.000 0.327 161 Y C -2.673 173.110 175.900 -0.195 0.000 1.111 161 Y CA -2.409 55.519 58.100 -0.285 0.000 1.047 161 Y CB 1.879 40.053 38.460 -0.477 0.000 1.259 161 Y HN 0.409 nan 8.280 nan 0.000 0.434 162 P HA 0.125 nan 4.420 nan 0.000 0.271 162 P C -0.107 176.821 177.300 -0.620 0.000 1.218 162 P CA 0.386 62.838 63.100 -1.081 0.000 0.780 162 P CB 1.389 32.654 31.700 -0.725 0.000 0.901 163 A N 2.846 125.439 122.820 -0.378 0.000 2.172 163 A HA -0.138 4.185 4.320 0.006 0.000 0.216 163 A C 1.595 179.108 177.584 -0.118 0.000 1.154 163 A CA 0.898 52.831 52.037 -0.173 0.000 0.701 163 A CB -1.481 17.481 19.000 -0.063 0.000 0.789 163 A HN 0.647 nan 8.150 nan 0.000 0.465 164 F N -0.512 119.379 119.950 -0.099 0.000 2.407 164 F HA 0.274 4.804 4.527 0.006 0.000 0.299 164 F C 0.440 176.219 175.800 -0.035 0.000 1.097 164 F CA -0.526 57.435 58.000 -0.064 0.000 1.422 164 F CB -0.791 38.163 39.000 -0.077 0.000 1.067 164 F HN -0.036 nan 8.300 nan 0.000 0.539 165 L N 2.558 123.433 121.223 -0.580 0.000 2.490 165 L HA 0.026 4.370 4.340 0.006 0.000 0.274 165 L C 0.750 177.557 176.870 -0.105 0.000 1.201 165 L CA 0.046 54.680 54.840 -0.342 0.000 0.869 165 L CB 0.176 42.000 42.059 -0.391 0.000 1.123 165 L HN 0.173 nan 8.230 nan 0.000 0.484 166 E N 4.715 124.901 120.200 -0.025 0.000 2.373 166 E HA 0.074 4.428 4.350 0.006 0.000 0.263 166 E C -1.447 175.134 176.600 -0.031 0.000 1.073 166 E CA -1.568 54.826 56.400 -0.010 0.000 0.894 166 E CB 0.394 30.103 29.700 0.015 0.000 1.008 166 E HN 0.390 nan 8.360 nan 0.000 0.420 167 P HA -0.242 nan 4.420 nan 0.000 0.222 167 P C 0.706 177.986 177.300 -0.033 0.000 1.157 167 P CA 2.370 65.452 63.100 -0.030 0.000 0.905 167 P CB -0.096 31.593 31.700 -0.018 0.000 0.792 168 D N -0.839 119.546 120.400 -0.025 0.000 2.424 168 D HA 0.094 4.737 4.640 0.006 0.000 0.220 168 D C 0.411 176.696 176.300 -0.026 0.000 1.150 168 D CA -0.257 53.728 54.000 -0.026 0.000 0.831 168 D CB -0.194 40.596 40.800 -0.016 0.000 0.981 168 D HN 0.279 nan 8.370 nan 0.000 0.500 169 E N 0.096 120.279 120.200 -0.028 0.000 2.151 169 E HA 0.498 4.852 4.350 0.006 0.000 0.275 169 E C -1.029 175.548 176.600 -0.037 0.000 0.936 169 E CA -0.264 56.130 56.400 -0.010 0.000 0.777 169 E CB 1.479 31.190 29.700 0.019 0.000 1.108 169 E HN 0.159 nan 8.360 nan 0.000 0.401 170 T N 3.941 118.479 114.554 -0.026 0.000 2.900 170 T HA 0.548 4.901 4.350 0.006 0.000 0.295 170 T C -1.268 173.437 174.700 0.009 0.000 1.044 170 T CA -0.570 61.472 62.100 -0.096 0.000 0.995 170 T CB 0.530 69.311 68.868 -0.144 0.000 1.072 170 T HN 0.426 nan 8.240 nan 0.000 0.473 171 F N 1.076 120.973 119.950 -0.088 0.000 2.620 171 F HA 0.800 5.331 4.527 0.006 0.000 0.320 171 F C -0.992 174.737 175.800 -0.118 0.000 1.069 171 F CA -1.610 56.347 58.000 -0.072 0.000 0.953 171 F CB 0.786 39.771 39.000 -0.025 0.000 1.322 171 F HN 0.194 nan 8.300 nan 0.000 0.479 172 I N 3.490 124.104 120.570 0.075 0.000 2.352 172 I HA 0.215 4.388 4.170 0.006 0.000 0.290 172 I C 0.003 176.141 176.117 0.035 0.000 1.036 172 I CA -0.705 60.549 61.300 -0.077 0.000 1.336 172 I CB 0.948 38.918 38.000 -0.050 0.000 1.407 172 I HN 0.429 nan 8.210 nan 0.000 0.497 173 V N 9.457 129.242 119.914 -0.215 0.000 2.521 173 V HA 0.118 4.241 4.120 0.006 0.000 0.286 173 V C -1.538 174.529 176.094 -0.045 0.000 1.034 173 V CA -1.027 61.180 62.300 -0.156 0.000 1.045 173 V CB 0.341 31.784 31.823 -0.634 0.000 0.974 173 V HN 0.653 nan 8.190 nan 0.000 0.480 174 P HA 0.112 nan 4.420 nan 0.000 0.271 174 P C 0.267 177.685 177.300 0.198 0.000 1.244 174 P CA -0.262 62.914 63.100 0.127 0.000 0.793 174 P CB 0.872 32.668 31.700 0.159 0.000 0.984 175 D N -0.753 119.742 120.400 0.158 0.000 2.133 175 D HA -0.083 4.561 4.640 0.006 0.000 0.195 175 D C 0.435 176.893 176.300 0.264 0.000 0.997 175 D CA 1.670 55.780 54.000 0.183 0.000 0.840 175 D CB -0.233 40.640 40.800 0.122 0.000 0.947 175 D HN 0.287 nan 8.370 nan 0.000 0.452 176 S N -0.893 114.956 115.700 0.247 0.000 2.532 176 S HA 0.673 5.146 4.470 0.006 0.000 0.301 176 S C -0.310 174.492 174.600 0.337 0.000 1.083 176 S CA -0.881 57.428 58.200 0.183 0.000 1.025 176 S CB 1.665 64.930 63.200 0.108 0.000 1.056 176 S HN 0.228 nan 8.310 nan 0.000 0.494 177 F N -0.751 119.318 119.950 0.199 0.000 2.817 177 F HA 0.689 5.220 4.527 0.006 0.000 0.317 177 F C -2.176 173.757 175.800 0.222 0.000 1.168 177 F CA -1.527 56.606 58.000 0.221 0.000 0.911 177 F CB 0.698 39.874 39.000 0.294 0.000 1.337 177 F HN 0.334 nan 8.300 nan 0.000 0.464 178 L N 2.158 123.611 121.223 0.384 0.000 2.334 178 L HA 0.851 5.195 4.340 0.006 0.000 0.273 178 L C -0.920 176.063 176.870 0.188 0.000 1.013 178 L CA -1.446 53.481 54.840 0.145 0.000 0.816 178 L CB 1.896 43.995 42.059 0.067 0.000 1.278 178 L HN 0.539 nan 8.230 nan 0.000 0.431 179 V N 1.337 121.100 119.914 -0.251 0.000 2.495 179 V HA 0.736 4.860 4.120 0.006 0.000 0.298 179 V C -0.080 175.498 176.094 -0.860 0.000 1.031 179 V CA -0.538 61.383 62.300 -0.632 0.000 0.871 179 V CB 1.578 32.810 31.823 -0.985 0.000 0.988 179 V HN 0.847 nan 8.190 nan 0.000 0.432 180 A N 5.139 127.555 122.820 -0.673 0.000 2.363 180 A HA 0.788 5.111 4.320 0.006 0.000 0.296 180 A C -1.172 176.175 177.584 -0.395 0.000 1.237 180 A CA -0.418 51.344 52.037 -0.458 0.000 0.773 180 A CB 0.959 19.829 19.000 -0.216 0.000 1.153 180 A HN 0.831 nan 8.150 nan 0.000 0.473 181 L N 2.647 123.669 121.223 -0.334 0.000 2.277 181 L HA 0.479 4.822 4.340 0.006 0.000 0.284 181 L C -0.777 176.062 176.870 -0.051 0.000 1.028 181 L CA -0.055 54.699 54.840 -0.144 0.000 0.835 181 L CB 1.199 43.269 42.059 0.017 0.000 1.215 181 L HN 0.604 nan 8.230 nan 0.000 0.425 182 D N 5.463 125.827 120.400 -0.060 0.000 2.467 182 D HA 0.121 4.764 4.640 0.006 0.000 0.220 182 D C 0.867 177.161 176.300 -0.011 0.000 1.103 182 D CA -0.331 53.647 54.000 -0.036 0.000 0.886 182 D CB 1.025 41.794 40.800 -0.053 0.000 1.025 182 D HN 0.518 nan 8.370 nan 0.000 0.514 183 M N 1.769 121.394 119.600 0.040 0.000 2.557 183 M HA -0.059 4.424 4.480 0.006 0.000 0.259 183 M C 0.805 177.117 176.300 0.019 0.000 1.086 183 M CA 0.705 56.028 55.300 0.038 0.000 1.096 183 M CB -0.266 32.393 32.600 0.098 0.000 1.424 183 M HN 0.310 nan 8.290 nan 0.000 0.488 184 D N 0.298 120.703 120.400 0.009 0.000 2.162 184 D HA -0.083 4.561 4.640 0.006 0.000 0.205 184 D C 1.339 177.634 176.300 -0.008 0.000 0.964 184 D CA 0.962 54.963 54.000 0.001 0.000 0.847 184 D CB -0.114 40.682 40.800 -0.006 0.000 0.988 184 D HN 0.242 nan 8.370 nan 0.000 0.480 185 D N -0.086 120.304 120.400 -0.016 0.000 2.277 185 D HA 0.069 4.713 4.640 0.006 0.000 0.208 185 D C 1.163 177.451 176.300 -0.019 0.000 0.962 185 D CA 0.947 54.937 54.000 -0.017 0.000 0.865 185 D CB 0.059 40.846 40.800 -0.020 0.000 0.939 185 D HN 0.268 nan 8.370 nan 0.000 0.510 186 G N 1.259 110.042 108.800 -0.030 0.000 2.256 186 G HA2 -0.213 3.750 3.960 0.006 0.000 0.272 186 G HA3 -0.213 3.750 3.960 0.006 0.000 0.272 186 G C 0.268 175.127 174.900 -0.068 0.000 1.076 186 G CA 0.677 45.745 45.100 -0.053 0.000 0.882 186 G HN 0.469 nan 8.290 nan 0.000 0.497 187 T N -2.822 111.694 114.554 -0.064 0.000 2.906 187 T HA 0.753 5.107 4.350 0.006 0.000 0.295 187 T C -0.658 173.988 174.700 -0.090 0.000 1.061 187 T CA -1.018 61.047 62.100 -0.059 0.000 1.000 187 T CB 2.781 71.634 68.868 -0.025 0.000 1.103 187 T HN 1.159 nan 8.240 nan 0.000 0.486 188 L N 1.690 122.862 121.223 -0.085 0.000 2.333 188 L HA 0.813 5.156 4.340 0.006 0.000 0.280 188 L C -0.624 176.097 176.870 -0.249 0.000 1.004 188 L CA 0.094 54.836 54.840 -0.163 0.000 0.820 188 L CB 1.946 43.969 42.059 -0.059 0.000 1.247 188 L HN 0.962 nan 8.230 nan 0.000 0.416 189 S N 3.149 118.618 115.700 -0.384 0.000 2.667 189 S HA 0.773 5.246 4.470 0.006 0.000 0.292 189 S C -1.323 172.931 174.600 -0.576 0.000 1.126 189 S CA -0.362 57.639 58.200 -0.331 0.000 0.881 189 S CB 1.447 64.623 63.200 -0.041 0.000 1.132 189 S HN 0.364 nan 8.310 nan 0.000 0.492 190 F N 0.693 120.596 119.950 -0.079 0.000 2.576 190 F HA 0.659 5.190 4.527 0.007 0.000 0.313 190 F C -0.753 175.080 175.800 0.054 0.000 1.078 190 F CA -0.838 57.188 58.000 0.043 0.000 0.921 190 F CB 1.190 40.235 39.000 0.074 0.000 1.232 190 F HN 0.250 nan 8.300 nan 0.000 0.459 191 I N 2.776 123.556 120.570 0.350 0.000 2.389 191 I HA 0.542 4.716 4.170 0.006 0.000 0.288 191 I C -0.939 175.385 176.117 0.346 0.000 0.999 191 I CA -0.577 60.892 61.300 0.281 0.000 1.129 191 I CB 1.666 39.792 38.000 0.210 0.000 1.288 191 I HN 0.199 nan 8.210 nan 0.000 0.444 192 V N 4.982 125.056 119.914 0.266 0.000 2.531 192 V HA 0.354 4.477 4.120 0.006 0.000 0.301 192 V C -0.048 176.137 176.094 0.151 0.000 1.034 192 V CA -0.540 61.918 62.300 0.264 0.000 0.865 192 V CB 1.713 33.707 31.823 0.284 0.000 0.995 192 V HN 0.873 nan 8.190 nan 0.000 0.424 193 D N 4.140 124.628 120.400 0.146 0.000 2.751 193 D HA -0.183 4.461 4.640 0.006 0.000 0.233 193 D C 1.268 177.604 176.300 0.061 0.000 1.149 193 D CA 2.049 56.098 54.000 0.080 0.000 0.682 193 D CB -1.057 39.759 40.800 0.027 0.000 1.068 193 D HN 1.569 nan 8.370 nan 0.000 0.429 194 G N -1.070 107.781 108.800 0.086 0.000 2.189 194 G HA2 -0.334 3.629 3.960 0.006 0.000 0.267 194 G HA3 -0.334 3.629 3.960 0.006 0.000 0.267 194 G C -0.003 174.937 174.900 0.067 0.000 0.975 194 G CA 0.757 45.897 45.100 0.067 0.000 0.644 194 G HN 0.555 nan 8.290 nan 0.000 0.537 195 Q N -0.739 119.106 119.800 0.075 0.000 2.282 195 Q HA 0.498 4.841 4.340 0.006 0.000 0.260 195 Q C -0.468 175.615 176.000 0.138 0.000 0.964 195 Q CA -1.186 54.662 55.803 0.075 0.000 0.880 195 Q CB 1.516 30.260 28.738 0.011 0.000 1.286 195 Q HN 0.341 nan 8.270 nan 0.000 0.445 196 Y N 2.895 123.202 120.300 0.012 0.000 2.544 196 Y HA -0.028 4.526 4.550 0.006 0.000 0.330 196 Y C 0.839 176.753 175.900 0.023 0.000 1.136 196 Y CA 0.336 58.450 58.100 0.024 0.000 1.417 196 Y CB 0.574 39.034 38.460 0.000 0.000 1.229 196 Y HN 0.571 nan 8.280 nan 0.000 0.532 197 M N 5.084 124.467 119.600 -0.362 0.000 2.495 197 M HA 0.212 4.696 4.480 0.006 0.000 0.237 197 M C 0.854 176.834 176.300 -0.532 0.000 1.131 197 M CA 0.880 55.956 55.300 -0.373 0.000 1.032 197 M CB -1.272 31.125 32.600 -0.340 0.000 1.513 197 M HN 0.927 nan 8.290 nan 0.000 0.488 198 G N 0.404 108.623 108.800 -0.968 0.000 2.746 198 G HA2 -0.142 3.821 3.960 0.006 0.000 0.685 198 G HA3 -0.142 3.821 3.960 0.006 0.000 0.685 198 G C -0.665 174.047 174.900 -0.313 0.000 1.350 198 G CA -0.980 43.760 45.100 -0.600 0.000 0.837 198 G HN 0.098 nan 8.290 nan 0.000 0.564 199 V N 1.476 121.352 119.914 -0.063 0.000 2.529 199 V HA 0.391 4.515 4.120 0.006 0.000 0.292 199 V C 1.724 177.760 176.094 -0.097 0.000 1.028 199 V CA 1.387 63.668 62.300 -0.032 0.000 1.074 199 V CB 0.495 32.329 31.823 0.019 0.000 0.958 199 V HN 1.830 nan 8.190 nan 0.000 0.481 200 A N 5.161 127.782 122.820 -0.333 0.000 1.871 200 A HA 0.327 4.651 4.320 0.006 0.000 0.211 200 A C 0.482 177.583 177.584 -0.805 0.000 1.207 200 A CA 0.867 52.398 52.037 -0.844 0.000 0.620 200 A CB 0.044 18.430 19.000 -1.025 0.000 0.860 200 A HN 0.590 nan 8.150 nan 0.000 0.450 201 F N -0.782 119.079 119.950 -0.150 0.000 2.551 201 F HA 0.655 5.185 4.527 0.006 0.000 0.316 201 F C 0.468 176.204 175.800 -0.106 0.000 1.089 201 F CA -0.665 57.285 58.000 -0.083 0.000 0.915 201 F CB 1.885 40.840 39.000 -0.076 0.000 1.186 201 F HN 0.007 nan 8.300 nan 0.000 0.456 202 R N -0.277 120.297 120.500 0.124 0.000 2.923 202 R HA 0.704 5.047 4.340 0.006 0.000 0.252 202 R C 0.284 176.607 176.300 0.039 0.000 1.130 202 R CA -0.567 55.562 56.100 0.049 0.000 1.043 202 R CB 1.603 31.933 30.300 0.049 0.000 1.205 202 R HN 0.873 nan 8.270 nan 0.000 0.495 203 G N 0.418 109.227 108.800 0.015 0.000 2.137 203 G HA2 -0.210 3.754 3.960 0.006 0.000 0.237 203 G HA3 -0.210 3.754 3.960 0.006 0.000 0.237 203 G C 0.267 175.151 174.900 -0.027 0.000 1.002 203 G CA 0.003 45.120 45.100 0.029 0.000 0.702 203 G HN 0.420 nan 8.290 nan 0.000 0.515 204 L N -0.750 120.408 121.223 -0.108 0.000 2.607 204 L HA 0.257 4.600 4.340 0.006 0.000 0.228 204 L C 1.544 178.351 176.870 -0.105 0.000 1.123 204 L CA -0.149 54.568 54.840 -0.205 0.000 0.890 204 L CB 0.000 41.850 42.059 -0.349 0.000 1.103 204 L HN 0.132 nan 8.230 nan 0.000 0.468 205 K N 0.812 121.185 120.400 -0.045 0.000 2.485 205 K HA 0.173 4.496 4.320 0.006 0.000 0.277 205 K C 1.199 177.799 176.600 -0.001 0.000 0.990 205 K CA 0.829 57.106 56.287 -0.016 0.000 0.994 205 K CB 0.245 32.744 32.500 -0.000 0.000 0.906 205 K HN 0.211 nan 8.250 nan 0.000 0.488 206 G N 1.800 110.604 108.800 0.006 0.000 2.153 206 G HA2 -0.311 3.652 3.960 0.006 0.000 0.252 206 G HA3 -0.311 3.652 3.960 0.006 0.000 0.252 206 G C -0.263 174.651 174.900 0.024 0.000 0.994 206 G CA 0.496 45.607 45.100 0.018 0.000 0.698 206 G HN 0.525 nan 8.290 nan 0.000 0.521 207 K N -0.785 119.620 120.400 0.010 0.000 2.280 207 K HA 0.681 5.005 4.320 0.006 0.000 0.234 207 K C -0.090 176.514 176.600 0.007 0.000 1.028 207 K CA -0.938 55.363 56.287 0.023 0.000 0.882 207 K CB 1.510 34.014 32.500 0.006 0.000 1.194 207 K HN 0.053 nan 8.250 nan 0.000 0.458 208 K N 2.034 122.448 120.400 0.024 0.000 2.507 208 K HA 0.345 4.668 4.320 0.006 0.000 0.253 208 K C -1.539 175.046 176.600 -0.026 0.000 0.969 208 K CA -0.286 55.977 56.287 -0.040 0.000 0.908 208 K CB 0.452 32.935 32.500 -0.029 0.000 1.127 208 K HN 0.431 nan 8.250 nan 0.000 0.437 209 L N 5.054 126.216 121.223 -0.101 0.000 2.356 209 L HA 0.474 4.817 4.340 0.006 0.000 0.277 209 L C -1.038 175.796 176.870 -0.060 0.000 0.996 209 L CA -1.108 53.750 54.840 0.030 0.000 0.822 209 L CB 1.288 43.360 42.059 0.021 0.000 1.256 209 L HN 0.566 nan 8.230 nan 0.000 0.413 210 Y N 2.537 122.884 120.300 0.079 0.000 2.361 210 Y HA 0.392 4.945 4.550 0.006 0.000 0.332 210 Y C -2.038 173.931 175.900 0.115 0.000 1.101 210 Y CA -2.486 55.616 58.100 0.004 0.000 1.137 210 Y CB 1.147 39.597 38.460 -0.017 0.000 1.207 210 Y HN 0.383 nan 8.280 nan 0.000 0.463 211 P HA 0.036 nan 4.420 nan 0.000 0.266 211 P C -1.028 176.492 177.300 0.367 0.000 1.195 211 P CA 0.192 63.350 63.100 0.097 0.000 0.768 211 P CB 0.895 32.203 31.700 -0.654 0.000 0.838 212 V N 3.613 123.844 119.914 0.529 0.000 3.120 212 V HA 0.669 4.792 4.120 0.006 0.000 0.303 212 V C -1.151 175.263 176.094 0.533 0.000 1.238 212 V CA -0.759 61.831 62.300 0.483 0.000 1.008 212 V CB 2.585 34.614 31.823 0.343 0.000 1.064 212 V HN 0.436 nan 8.190 nan 0.000 0.434 213 V N 2.105 122.220 119.914 0.335 0.000 3.049 213 V HA 0.994 5.117 4.120 0.006 0.000 0.309 213 V C -0.606 175.596 176.094 0.179 0.000 1.148 213 V CA -0.143 62.359 62.300 0.337 0.000 0.990 213 V CB 1.898 33.906 31.823 0.308 0.000 1.039 213 V HN 1.354 nan 8.190 nan 0.000 0.430 214 S N 2.012 117.881 115.700 0.281 0.000 2.500 214 S HA 0.990 5.463 4.470 0.006 0.000 0.301 214 S C -0.358 174.453 174.600 0.351 0.000 1.092 214 S CA -0.086 58.242 58.200 0.213 0.000 1.030 214 S CB 1.594 64.886 63.200 0.155 0.000 1.031 214 S HN 2.381 nan 8.310 nan 0.000 0.483 215 A N 1.414 124.404 122.820 0.282 0.000 2.498 215 A HA 0.809 5.133 4.320 0.006 0.000 0.298 215 A C 0.302 178.053 177.584 0.278 0.000 1.075 215 A CA -0.399 51.862 52.037 0.373 0.000 0.714 215 A CB 1.480 20.663 19.000 0.305 0.000 1.299 215 A HN 1.878 nan 8.150 nan 0.000 0.407 216 V N -2.823 117.270 119.914 0.298 0.000 3.398 216 V HA 0.342 4.465 4.120 0.006 0.000 0.298 216 V C 0.200 176.399 176.094 0.175 0.000 1.496 216 V CA -0.281 62.150 62.300 0.218 0.000 1.044 216 V CB -0.443 31.447 31.823 0.112 0.000 0.880 216 V HN 0.810 nan 8.190 nan 0.000 0.443 217 W N 2.441 123.768 121.300 0.045 0.000 2.351 217 W HA 0.675 5.338 4.660 0.006 0.000 0.311 217 W C 0.531 177.036 176.519 -0.024 0.000 1.168 217 W CA 0.015 57.362 57.345 0.004 0.000 1.200 217 W CB 1.739 31.231 29.460 0.054 0.000 1.221 217 W HN 0.345 nan 8.180 nan 0.000 0.519 218 G N 4.933 113.411 108.800 -0.538 0.000 2.313 218 G HA2 -0.004 3.960 3.960 0.006 0.000 0.250 218 G HA3 -0.004 3.960 3.960 0.006 0.000 0.250 218 G C 0.238 174.938 174.900 -0.333 0.000 1.281 218 G CA 0.288 45.112 45.100 -0.460 0.000 0.917 218 G HN 0.859 nan 8.290 nan 0.000 0.501 219 H N -1.171 117.793 119.070 -0.177 0.000 3.211 219 H HA -0.222 4.338 4.556 0.006 0.000 0.240 219 H C 1.457 176.565 175.328 -0.365 0.000 1.148 219 H CA 0.907 56.746 56.048 -0.348 0.000 1.160 219 H CB -2.274 27.476 29.762 -0.021 0.000 1.232 219 H HN 1.022 nan 8.280 nan 0.000 0.321 220 C N 1.134 120.415 119.300 -0.032 0.000 2.642 220 C HA 0.488 4.951 4.460 0.006 0.000 0.420 220 C C 0.831 175.566 174.990 -0.426 0.000 1.349 220 C CA -0.424 58.598 59.018 0.006 0.000 1.821 220 C CB 0.322 28.195 27.740 0.223 0.000 2.637 220 C HN 0.405 nan 8.230 nan 0.000 0.605 221 E N 2.198 122.178 120.200 -0.367 0.000 2.199 221 E HA 0.696 5.050 4.350 0.006 0.000 0.269 221 E C -1.099 175.146 176.600 -0.591 0.000 0.899 221 E CA -0.525 55.577 56.400 -0.497 0.000 0.772 221 E CB 1.844 31.414 29.700 -0.217 0.000 1.155 221 E HN 0.665 nan 8.360 nan 0.000 0.408 222 I N 2.114 122.168 120.570 -0.859 0.000 2.499 222 I HA 0.302 4.475 4.170 0.006 0.000 0.288 222 I C -0.337 175.730 176.117 -0.083 0.000 1.048 222 I CA -0.414 60.507 61.300 -0.633 0.000 1.062 222 I CB 1.781 39.155 38.000 -1.043 0.000 1.238 222 I HN 0.275 nan 8.210 nan 0.000 0.426 223 R N 6.356 126.919 120.500 0.104 0.000 2.407 223 R HA 0.741 5.084 4.340 0.006 0.000 0.303 223 R C -0.998 175.442 176.300 0.233 0.000 0.981 223 R CA -0.653 55.578 56.100 0.219 0.000 0.905 223 R CB 1.186 31.555 30.300 0.115 0.000 1.099 223 R HN 0.744 nan 8.270 nan 0.000 0.459 224 M N 4.704 124.343 119.600 0.064 0.000 2.134 224 M HA 0.356 4.840 4.480 0.006 0.000 0.310 224 M C -1.227 174.984 176.300 -0.148 0.000 0.966 224 M CA -0.570 54.629 55.300 -0.168 0.000 0.922 224 M CB 1.197 33.316 32.600 -0.800 0.000 1.537 224 M HN 0.518 nan 8.290 nan 0.000 0.424 225 R N 4.256 124.759 120.500 0.004 0.000 2.320 225 R HA 0.253 4.596 4.340 0.006 0.000 0.319 225 R C -1.849 174.524 176.300 0.121 0.000 0.969 225 R CA -0.487 55.634 56.100 0.035 0.000 0.857 225 R CB 0.957 31.289 30.300 0.054 0.000 1.160 225 R HN 0.823 nan 8.270 nan 0.000 0.491 226 Y N 4.880 125.164 120.300 -0.026 0.000 2.511 226 Y HA -0.014 4.539 4.550 0.005 0.000 0.332 226 Y C 0.370 176.269 175.900 -0.002 0.000 1.177 226 Y CA 0.471 58.581 58.100 0.017 0.000 1.422 226 Y CB 0.757 39.168 38.460 -0.083 0.000 1.271 226 Y HN 0.647 nan 8.280 nan 0.000 0.550 227 L N 3.747 124.755 121.223 -0.359 0.000 2.265 227 L HA 0.201 4.544 4.340 0.006 0.000 0.195 227 L C 0.309 176.975 176.870 -0.340 0.000 1.083 227 L CA 0.320 55.009 54.840 -0.252 0.000 0.798 227 L CB -0.002 41.942 42.059 -0.192 0.000 0.989 227 L HN 0.588 nan 8.230 nan 0.000 0.472 228 N N -1.703 116.608 118.700 -0.649 0.000 3.348 228 N HA 0.391 5.134 4.740 0.006 0.000 0.233 228 N C -1.390 173.853 175.510 -0.444 0.000 1.440 228 N CA 0.009 52.818 53.050 -0.402 0.000 0.887 228 N CB 2.214 40.591 38.487 -0.183 0.000 1.410 228 N HN 0.079 nan 8.380 nan 0.000 0.502 229 G N 0.299 109.013 108.800 -0.145 0.000 2.612 229 G HA2 0.719 4.683 3.960 0.006 0.000 0.298 229 G HA3 0.719 4.683 3.960 0.006 0.000 0.298 229 G C -1.494 173.287 174.900 -0.197 0.000 1.336 229 G CA -0.361 44.607 45.100 -0.219 0.000 0.953 229 G HN 0.337 nan 8.290 nan 0.000 0.482 230 L N 1.418 122.465 121.223 -0.293 0.000 2.362 230 L HA 0.619 4.962 4.340 0.006 0.000 0.275 230 L C -0.678 176.104 176.870 -0.147 0.000 0.998 230 L CA -0.484 54.254 54.840 -0.171 0.000 0.820 230 L CB 2.027 43.995 42.059 -0.152 0.000 1.270 230 L HN 0.666 nan 8.230 nan 0.000 0.415 231 D N 0.000 120.361 120.400 -0.065 0.000 6.856 231 D HA 0.000 4.644 4.640 0.006 0.000 0.175 231 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 231 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683