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 2omk_1_A DATA FIRST_RESID -14 DATA SEQUENCE GVDLGTENLY FQSNAMINEH YIPQAIILAN GEYPAHELPL RLLAEAQFVV DATA SEQUENCE CCXXAANEYI SRGHTPDVII GDGDSLLPEY KKRFSSIILQ ISDQETNDQT DATA SEQUENCE KAVHYLQSKG IRKIAIVGAT GKREDHTLGN ISLLVEYMRS GMEVRTVTDY DATA SEQUENCE GTFIPVSDTQ SFASYPGQQV SIINFGAKGL KAEGLFYPLS DFTNWWQGTL DATA SEQUENCE NEAIADEFTI HCTGEYLVFL AY 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 -14 G HA2 0.000 nan 3.960 nan 0.000 0.244 -14 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 -14 G C 0.000 174.801 174.900 -0.165 0.000 0.946 -14 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 -13 V N 1.356 121.174 119.914 -0.160 0.000 2.637 -13 V HA 0.240 4.347 4.120 -0.023 0.000 0.296 -13 V C 0.161 176.109 176.094 -0.243 0.000 1.046 -13 V CA -0.114 62.054 62.300 -0.221 0.000 1.066 -13 V CB 1.492 33.225 31.823 -0.150 0.000 0.968 -13 V HN 0.673 nan 8.190 nan 0.000 0.483 -12 D N 3.666 123.833 120.400 -0.390 0.000 2.277 -12 D HA 0.204 4.830 4.640 -0.023 0.000 0.249 -12 D C 0.769 176.973 176.300 -0.161 0.000 1.134 -12 D CA -0.243 53.570 54.000 -0.312 0.000 0.863 -12 D CB 1.626 42.135 40.800 -0.484 0.000 1.143 -12 D HN 0.447 nan 8.370 nan 0.000 0.458 -11 L N 3.489 124.657 121.223 -0.092 0.000 2.622 -11 L HA 0.082 4.408 4.340 -0.023 0.000 0.233 -11 L C 1.812 178.685 176.870 0.006 0.000 1.156 -11 L CA 0.505 55.325 54.840 -0.033 0.000 0.866 -11 L CB -0.697 41.347 42.059 -0.025 0.000 0.980 -11 L HN 0.726 nan 8.230 nan 0.000 0.448 -10 G N 0.852 109.668 108.800 0.027 0.000 2.596 -10 G HA2 -0.468 3.478 3.960 -0.023 0.000 0.295 -10 G HA3 -0.468 3.478 3.960 -0.023 0.000 0.295 -10 G C 0.854 175.710 174.900 -0.073 0.000 1.240 -10 G CA 0.699 45.825 45.100 0.045 0.000 0.985 -10 G HN 0.343 nan 8.290 nan 0.000 0.555 -9 T N -1.581 112.941 114.554 -0.053 0.000 3.088 -9 T HA 0.227 4.564 4.350 -0.023 0.000 0.259 -9 T C 1.708 176.234 174.700 -0.290 0.000 1.122 -9 T CA 1.645 63.630 62.100 -0.192 0.000 1.095 -9 T CB 0.196 69.000 68.868 -0.107 0.000 0.930 -9 T HN 0.462 nan 8.240 nan 0.000 0.508 -8 E N 2.737 122.959 120.200 0.037 0.000 2.268 -8 E HA -0.080 4.257 4.350 -0.023 0.000 0.195 -8 E C 1.657 178.314 176.600 0.094 0.000 0.995 -8 E CA 0.812 57.334 56.400 0.204 0.000 0.836 -8 E CB -0.255 29.588 29.700 0.239 0.000 0.763 -8 E HN 0.835 nan 8.360 nan 0.000 0.491 -7 N N 0.115 118.807 118.700 -0.013 0.000 2.322 -7 N HA -0.028 4.698 4.740 -0.023 0.000 0.194 -7 N C 1.473 176.980 175.510 -0.006 0.000 1.126 -7 N CA 0.184 53.247 53.050 0.022 0.000 0.845 -7 N CB -0.298 38.211 38.487 0.037 0.000 0.976 -7 N HN 0.181 nan 8.380 nan 0.000 0.475 -6 L N -1.037 120.068 121.223 -0.197 0.000 2.316 -6 L HA 0.222 4.548 4.340 -0.023 0.000 0.207 -6 L C 0.242 176.898 176.870 -0.356 0.000 1.070 -6 L CA -0.003 54.674 54.840 -0.271 0.000 0.820 -6 L CB -0.338 41.496 42.059 -0.375 0.000 0.992 -6 L HN -0.028 nan 8.230 nan 0.000 0.466 -5 Y N -0.911 119.321 120.300 -0.114 0.000 2.457 -5 Y HA -0.041 4.491 4.550 -0.031 0.000 0.341 -5 Y C 1.222 177.001 175.900 -0.202 0.000 1.240 -5 Y CA -0.342 57.680 58.100 -0.130 0.000 1.437 -5 Y CB 0.246 38.691 38.460 -0.025 0.000 1.328 -5 Y HN -0.144 nan 8.280 nan 0.000 0.588 -4 F N -0.252 119.752 119.950 0.091 0.000 2.171 -4 F HA -0.128 4.384 4.527 -0.026 0.000 0.300 -4 F C 0.808 176.619 175.800 0.018 0.000 1.090 -4 F CA 1.299 59.294 58.000 -0.009 0.000 1.293 -4 F CB 0.040 39.018 39.000 -0.037 0.000 1.013 -4 F HN 0.390 nan 8.300 nan 0.000 0.486 -3 Q N 0.032 119.960 119.800 0.213 0.000 2.464 -3 Q HA 0.246 4.572 4.340 -0.023 0.000 0.256 -3 Q C -0.517 175.533 176.000 0.082 0.000 1.020 -3 Q CA -0.377 55.493 55.803 0.112 0.000 0.716 -3 Q CB 1.862 30.635 28.738 0.059 0.000 1.230 -3 Q HN -0.022 nan 8.270 nan 0.000 0.494 -2 S N 1.383 117.153 115.700 0.116 0.000 2.592 -2 S HA 0.097 4.553 4.470 -0.023 0.000 0.271 -2 S C 1.047 175.687 174.600 0.067 0.000 1.326 -2 S CA -0.391 57.894 58.200 0.141 0.000 1.024 -2 S CB 0.549 63.844 63.200 0.158 0.000 0.921 -2 S HN 0.775 nan 8.310 nan 0.000 0.527 -1 N N 2.688 121.428 118.700 0.067 0.000 2.398 -1 N HA 0.099 4.825 4.740 -0.023 0.000 0.188 -1 N C 0.703 176.257 175.510 0.073 0.000 1.122 -1 N CA 0.674 53.753 53.050 0.049 0.000 0.866 -1 N CB -0.229 38.284 38.487 0.043 0.000 0.970 -1 N HN 0.476 nan 8.380 nan 0.000 0.462 0 A N 0.045 122.918 122.820 0.089 0.000 2.345 0 A HA 0.383 4.689 4.320 -0.023 0.000 0.225 0 A C 0.751 178.371 177.584 0.059 0.000 1.243 0 A CA -0.278 51.807 52.037 0.080 0.000 0.875 0 A CB -0.561 18.494 19.000 0.091 0.000 0.929 0 A HN 0.283 nan 8.150 nan 0.000 0.502 1 M N -0.388 119.245 119.600 0.054 0.000 2.302 1 M HA -0.198 4.268 4.480 -0.023 0.000 0.200 1 M C -0.156 176.170 176.300 0.043 0.000 0.366 1 M CA 0.613 55.940 55.300 0.044 0.000 0.440 1 M CB -1.796 30.826 32.600 0.035 0.000 1.475 1 M HN 0.606 nan 8.290 nan 0.000 0.905 2 I N -3.738 116.864 120.570 0.053 0.000 2.577 2 I HA 0.528 4.685 4.170 -0.023 0.000 0.305 2 I C 0.907 177.058 176.117 0.056 0.000 0.986 2 I CA -0.683 60.648 61.300 0.051 0.000 1.189 2 I CB 1.485 39.520 38.000 0.058 0.000 1.355 2 I HN 0.090 nan 8.210 nan 0.000 0.476 3 N N 1.598 120.326 118.700 0.048 0.000 2.230 3 N HA 0.051 4.777 4.740 -0.023 0.000 0.202 3 N C -0.484 175.063 175.510 0.063 0.000 1.119 3 N CA -0.035 53.045 53.050 0.050 0.000 0.851 3 N CB 0.376 38.883 38.487 0.034 0.000 0.990 3 N HN 0.803 nan 8.380 nan 0.000 0.497 4 E N -0.762 119.481 120.200 0.071 0.000 2.460 4 E HA 0.191 4.527 4.350 -0.023 0.000 0.277 4 E C -1.036 175.639 176.600 0.125 0.000 1.010 4 E CA -0.656 55.788 56.400 0.073 0.000 0.838 4 E CB 1.364 31.061 29.700 -0.004 0.000 1.448 4 E HN 0.237 nan 8.360 nan 0.000 0.462 5 H N -1.370 117.710 119.070 0.018 0.000 2.931 5 H HA 0.377 4.921 4.556 -0.019 0.000 0.331 5 H C -1.292 174.070 175.328 0.057 0.000 1.273 5 H CA -0.853 55.209 56.048 0.023 0.000 1.171 5 H CB 0.419 30.167 29.762 -0.023 0.000 1.898 5 H HN 0.511 nan 8.280 nan 0.000 0.562 6 Y N 1.439 121.708 120.300 -0.050 0.000 2.650 6 Y HA 0.306 4.841 4.550 -0.026 0.000 0.342 6 Y C -0.410 175.399 175.900 -0.152 0.000 1.110 6 Y CA -0.488 57.554 58.100 -0.097 0.000 1.438 6 Y CB -0.377 38.059 38.460 -0.040 0.000 1.181 6 Y HN 0.441 nan 8.280 nan 0.000 0.526 7 I N 10.128 130.401 120.570 -0.495 0.000 2.563 7 I HA 0.261 4.417 4.170 -0.023 0.000 0.276 7 I C -2.228 173.586 176.117 -0.505 0.000 1.074 7 I CA -1.970 59.036 61.300 -0.490 0.000 1.124 7 I CB 1.106 38.894 38.000 -0.353 0.000 1.225 7 I HN 0.477 nan 8.210 nan 0.000 0.482 8 P HA 0.150 nan 4.420 nan 0.000 0.273 8 P C 0.112 177.283 177.300 -0.216 0.000 1.250 8 P CA -0.175 62.666 63.100 -0.431 0.000 0.793 8 P CB 0.997 32.445 31.700 -0.419 0.000 1.011 9 Q N -0.549 119.174 119.800 -0.129 0.000 2.172 9 Q HA 0.128 4.454 4.340 -0.023 0.000 0.200 9 Q C 0.507 176.490 176.000 -0.029 0.000 0.964 9 Q CA 1.059 56.810 55.803 -0.086 0.000 0.855 9 Q CB 0.019 28.705 28.738 -0.087 0.000 0.918 9 Q HN 0.590 nan 8.270 nan 0.000 0.444 10 A N 0.003 122.818 122.820 -0.008 0.000 2.606 10 A HA 0.586 4.892 4.320 -0.023 0.000 0.293 10 A C -1.536 176.058 177.584 0.017 0.000 1.082 10 A CA -0.712 51.377 52.037 0.087 0.000 0.685 10 A CB 1.482 20.614 19.000 0.220 0.000 1.284 10 A HN 0.054 nan 8.150 nan 0.000 0.408 11 I N 1.492 122.064 120.570 0.003 0.000 2.433 11 I HA 0.416 4.572 4.170 -0.023 0.000 0.292 11 I C -0.551 175.516 176.117 -0.083 0.000 1.001 11 I CA -0.474 60.792 61.300 -0.056 0.000 1.119 11 I CB 1.376 39.317 38.000 -0.099 0.000 1.289 11 I HN 0.532 nan 8.210 nan 0.000 0.438 12 I N 6.199 126.722 120.570 -0.078 0.000 2.321 12 I HA 0.197 4.353 4.170 -0.023 0.000 0.291 12 I C -0.243 175.790 176.117 -0.141 0.000 0.998 12 I CA -0.763 60.472 61.300 -0.107 0.000 1.227 12 I CB 1.597 39.549 38.000 -0.079 0.000 1.368 12 I HN 0.290 nan 8.210 nan 0.000 0.466 13 L N 8.059 129.159 121.223 -0.205 0.000 2.282 13 L HA 0.572 4.898 4.340 -0.023 0.000 0.287 13 L C 0.439 177.228 176.870 -0.136 0.000 1.075 13 L CA 0.164 54.877 54.840 -0.211 0.000 0.839 13 L CB 0.333 42.194 42.059 -0.331 0.000 1.219 13 L HN 0.688 nan 8.230 nan 0.000 0.434 14 A N 3.820 126.587 122.820 -0.090 0.000 2.249 14 A HA 0.306 4.612 4.320 -0.023 0.000 0.281 14 A C 0.648 178.211 177.584 -0.035 0.000 1.127 14 A CA -0.325 51.676 52.037 -0.059 0.000 0.833 14 A CB 0.171 19.150 19.000 -0.036 0.000 1.140 14 A HN 0.744 nan 8.150 nan 0.000 0.502 15 N N -0.787 117.892 118.700 -0.035 0.000 2.378 15 N HA 0.242 4.968 4.740 -0.023 0.000 0.243 15 N C 0.519 176.044 175.510 0.024 0.000 1.137 15 N CA 0.559 53.603 53.050 -0.011 0.000 0.862 15 N CB -0.195 38.265 38.487 -0.044 0.000 1.116 15 N HN 0.711 nan 8.380 nan 0.000 0.499 16 G N -0.512 108.314 108.800 0.042 0.000 2.582 16 G HA2 0.107 4.053 3.960 -0.023 0.000 0.232 16 G HA3 0.107 4.053 3.960 -0.023 0.000 0.232 16 G C -0.442 174.521 174.900 0.104 0.000 1.458 16 G CA -0.330 44.819 45.100 0.082 0.000 1.062 16 G HN 0.346 nan 8.290 nan 0.000 0.566 17 E N -1.057 119.215 120.200 0.120 0.000 2.344 17 E HA 0.192 4.528 4.350 -0.023 0.000 0.270 17 E C -0.736 175.961 176.600 0.163 0.000 1.021 17 E CA -0.418 56.072 56.400 0.149 0.000 0.887 17 E CB 0.282 30.072 29.700 0.150 0.000 0.997 17 E HN 0.293 nan 8.360 nan 0.000 0.429 18 Y N 5.628 125.973 120.300 0.076 0.000 2.712 18 Y HA 0.086 4.618 4.550 -0.030 0.000 0.333 18 Y C -1.887 174.063 175.900 0.083 0.000 1.225 18 Y CA -1.499 56.647 58.100 0.076 0.000 1.499 18 Y CB 0.358 38.870 38.460 0.087 0.000 1.288 18 Y HN 0.553 nan 8.280 nan 0.000 0.575 19 P HA 0.055 nan 4.420 nan 0.000 0.264 19 P C -1.061 176.291 177.300 0.085 0.000 1.183 19 P CA 0.694 63.738 63.100 -0.093 0.000 0.763 19 P CB 0.679 32.252 31.700 -0.212 0.000 0.807 20 A N 2.170 125.057 122.820 0.111 0.000 2.585 20 A HA 0.202 4.508 4.320 -0.023 0.000 0.281 20 A C -0.289 177.361 177.584 0.110 0.000 0.945 20 A CA 0.049 52.162 52.037 0.127 0.000 1.031 20 A CB -0.273 18.806 19.000 0.131 0.000 1.221 20 A HN 0.618 nan 8.150 nan 0.000 0.496 21 H N 0.606 119.676 119.070 0.001 0.000 2.768 21 H HA 0.232 4.799 4.556 0.017 0.000 0.371 21 H C 0.609 175.932 175.328 -0.008 0.000 1.151 21 H CA 0.111 56.148 56.048 -0.018 0.000 1.165 21 H CB 1.859 31.601 29.762 -0.034 0.000 1.722 21 H HN 0.373 nan 8.280 nan 0.000 0.543 22 E N 3.768 123.804 120.200 -0.273 0.000 2.160 22 E HA -0.136 4.200 4.350 -0.023 0.000 0.195 22 E C 1.202 177.870 176.600 0.113 0.000 0.991 22 E CA 1.007 57.387 56.400 -0.034 0.000 0.810 22 E CB 0.012 29.682 29.700 -0.049 0.000 0.742 22 E HN 0.605 nan 8.360 nan 0.000 0.466 23 L N 1.063 122.415 121.223 0.215 0.000 2.049 23 L HA -0.031 4.296 4.340 -0.023 0.000 0.203 23 L C -0.125 176.750 176.870 0.008 0.000 1.074 23 L CA 1.208 56.045 54.840 -0.005 0.000 0.749 23 L CB -1.733 40.147 42.059 -0.298 0.000 0.907 23 L HN 0.132 nan 8.230 nan 0.000 0.439 24 P HA -0.165 nan 4.420 nan 0.000 0.218 24 P C 1.908 179.211 177.300 0.005 0.000 1.149 24 P CA 1.430 64.552 63.100 0.037 0.000 0.817 24 P CB 0.085 31.811 31.700 0.044 0.000 0.785 25 L N -0.552 120.690 121.223 0.032 0.000 2.093 25 L HA -0.092 4.234 4.340 -0.023 0.000 0.208 25 L C 3.126 180.021 176.870 0.042 0.000 1.085 25 L CA 1.216 56.076 54.840 0.034 0.000 0.755 25 L CB -0.724 41.380 42.059 0.075 0.000 0.904 25 L HN -0.084 nan 8.230 nan 0.000 0.435 26 R N 0.741 121.272 120.500 0.050 0.000 2.083 26 R HA -0.188 4.138 4.340 -0.023 0.000 0.237 26 R C 2.314 178.616 176.300 0.003 0.000 1.137 26 R CA 1.564 57.685 56.100 0.035 0.000 0.951 26 R CB -0.282 29.955 30.300 -0.106 0.000 0.851 26 R HN 0.320 nan 8.270 nan 0.000 0.434 27 L N 0.554 121.770 121.223 -0.012 0.000 2.046 27 L HA -0.221 4.105 4.340 -0.023 0.000 0.208 27 L C 2.544 179.392 176.870 -0.037 0.000 1.077 27 L CA 0.726 55.553 54.840 -0.023 0.000 0.747 27 L CB -0.547 41.508 42.059 -0.006 0.000 0.896 27 L HN 0.251 nan 8.230 nan 0.000 0.432 28 L N 0.281 121.478 121.223 -0.042 0.000 2.017 28 L HA -0.142 4.184 4.340 -0.023 0.000 0.208 28 L C 2.704 179.555 176.870 -0.031 0.000 1.073 28 L CA 2.056 56.862 54.840 -0.056 0.000 0.745 28 L CB -0.926 41.088 42.059 -0.075 0.000 0.894 28 L HN 0.169 nan 8.230 nan 0.000 0.432 29 A N -1.156 121.654 122.820 -0.017 0.000 1.933 29 A HA -0.208 4.099 4.320 -0.023 0.000 0.218 29 A C 2.128 179.721 177.584 0.014 0.000 1.175 29 A CA 1.790 53.822 52.037 -0.008 0.000 0.628 29 A CB -0.496 18.526 19.000 0.037 0.000 0.814 29 A HN 0.589 nan 8.150 nan 0.000 0.444 30 E N -0.253 119.961 120.200 0.022 0.000 2.442 30 E HA 0.263 4.600 4.350 -0.023 0.000 0.195 30 E C 0.699 177.305 176.600 0.010 0.000 1.030 30 E CA 0.053 56.472 56.400 0.032 0.000 0.869 30 E CB -0.043 29.693 29.700 0.061 0.000 0.857 30 E HN 0.588 nan 8.360 nan 0.000 0.505 31 A N 1.323 124.141 122.820 -0.004 0.000 2.477 31 A HA -0.002 4.304 4.320 -0.023 0.000 0.246 31 A C 0.932 178.534 177.584 0.031 0.000 1.078 31 A CA -0.064 51.970 52.037 -0.005 0.000 0.770 31 A CB 0.449 19.434 19.000 -0.025 0.000 1.011 31 A HN 0.023 nan 8.150 nan 0.000 0.494 32 Q N 0.395 120.228 119.800 0.055 0.000 2.384 32 Q HA 0.193 4.520 4.340 -0.023 0.000 0.207 32 Q C -1.054 175.064 176.000 0.196 0.000 0.904 32 Q CA 0.652 56.514 55.803 0.098 0.000 0.933 32 Q CB 0.456 29.241 28.738 0.079 0.000 1.077 32 Q HN 0.658 nan 8.270 nan 0.000 0.522 33 F N 0.761 120.702 119.950 -0.015 0.000 2.612 33 F HA 0.362 4.875 4.527 -0.023 0.000 0.332 33 F C -1.161 174.621 175.800 -0.030 0.000 1.167 33 F CA -1.088 56.909 58.000 -0.006 0.000 0.970 33 F CB 1.303 40.301 39.000 -0.002 0.000 1.234 33 F HN -0.413 nan 8.300 nan 0.000 0.453 34 V N 6.364 126.039 119.914 -0.398 0.000 2.409 34 V HA 0.480 4.586 4.120 -0.023 0.000 0.291 34 V C -0.684 175.127 176.094 -0.472 0.000 1.020 34 V CA -0.877 61.211 62.300 -0.353 0.000 0.848 34 V CB 1.646 33.283 31.823 -0.311 0.000 0.990 34 V HN 0.439 nan 8.190 nan 0.000 0.430 35 V N 4.179 123.892 119.914 -0.334 0.000 2.347 35 V HA 0.326 4.432 4.120 -0.023 0.000 0.280 35 V C 0.024 175.960 176.094 -0.263 0.000 1.021 35 V CA -0.374 61.758 62.300 -0.280 0.000 0.847 35 V CB 1.368 33.123 31.823 -0.113 0.000 0.990 35 V HN 0.981 nan 8.190 nan 0.000 0.444 36 C N 4.915 124.053 119.300 -0.270 0.000 2.330 36 C HA 0.563 5.009 4.460 -0.023 0.000 0.344 36 C C 0.929 175.825 174.990 -0.158 0.000 1.273 36 C CA -0.703 58.178 59.018 -0.229 0.000 1.879 36 C CB 0.203 27.807 27.740 -0.226 0.000 2.376 36 C HN 0.960 nan 8.230 nan 0.000 0.534 41 A N 1.050 123.892 122.820 0.037 0.000 2.019 41 A HA -0.115 4.192 4.320 -0.023 0.000 0.219 41 A C 1.696 179.315 177.584 0.058 0.000 1.164 41 A CA 1.891 53.942 52.037 0.024 0.000 0.644 41 A CB -0.618 18.344 19.000 -0.063 0.000 0.805 41 A HN 0.524 nan 8.150 nan 0.000 0.449 42 N N 0.036 118.810 118.700 0.122 0.000 2.043 42 N HA -0.207 4.519 4.740 -0.023 0.000 0.193 42 N C 1.747 177.338 175.510 0.136 0.000 1.037 42 N CA 1.817 54.999 53.050 0.220 0.000 0.851 42 N CB -0.477 38.148 38.487 0.230 0.000 1.027 42 N HN 0.790 nan 8.380 nan 0.000 0.422 43 E N -0.454 119.794 120.200 0.079 0.000 2.106 43 E HA -0.196 4.140 4.350 -0.023 0.000 0.192 43 E C 1.864 178.415 176.600 -0.082 0.000 0.984 43 E CA 0.650 57.009 56.400 -0.068 0.000 0.806 43 E CB -0.156 29.406 29.700 -0.230 0.000 0.750 43 E HN 0.323 nan 8.360 nan 0.000 0.458 44 Y N 1.078 121.356 120.300 -0.037 0.000 2.097 44 Y HA -0.227 4.307 4.550 -0.026 0.000 0.282 44 Y C 1.918 177.785 175.900 -0.055 0.000 1.152 44 Y CA 1.925 60.074 58.100 0.082 0.000 1.136 44 Y CB -0.269 38.250 38.460 0.098 0.000 0.975 44 Y HN 0.076 nan 8.280 nan 0.000 0.498 45 I N -0.505 119.950 120.570 -0.192 0.000 2.226 45 I HA -0.325 3.832 4.170 -0.023 0.000 0.245 45 I C 2.631 178.531 176.117 -0.361 0.000 1.100 45 I CA 1.631 62.669 61.300 -0.436 0.000 1.374 45 I CB -0.708 36.783 38.000 -0.848 0.000 1.057 45 I HN 0.297 nan 8.210 nan 0.000 0.413 46 S N 1.116 116.692 115.700 -0.207 0.000 2.419 46 S HA -0.163 4.293 4.470 -0.023 0.000 0.233 46 S C 1.962 176.476 174.600 -0.143 0.000 1.016 46 S CA 0.860 59.035 58.200 -0.042 0.000 0.974 46 S CB -0.447 62.793 63.200 0.066 0.000 0.786 46 S HN 0.430 nan 8.310 nan 0.000 0.492 47 R N 0.714 121.065 120.500 -0.249 0.000 2.310 47 R HA 0.266 4.592 4.340 -0.023 0.000 0.202 47 R C 1.431 177.357 176.300 -0.623 0.000 0.933 47 R CA 0.416 56.309 56.100 -0.345 0.000 1.054 47 R CB -0.189 29.958 30.300 -0.256 0.000 0.985 47 R HN 0.628 nan 8.270 nan 0.000 0.489 48 G N 0.805 109.297 108.800 -0.515 0.000 2.141 48 G HA2 -0.215 3.731 3.960 -0.023 0.000 0.231 48 G HA3 -0.215 3.731 3.960 -0.023 0.000 0.231 48 G C -0.155 174.439 174.900 -0.510 0.000 0.984 48 G CA -0.330 44.502 45.100 -0.447 0.000 0.660 48 G HN 0.357 nan 8.290 nan 0.000 0.525 49 H N -0.124 118.694 119.070 -0.420 0.000 2.496 49 H HA 0.682 5.223 4.556 -0.026 0.000 0.342 49 H C 0.056 175.083 175.328 -0.501 0.000 1.170 49 H CA 0.510 56.186 56.048 -0.620 0.000 1.274 49 H CB 1.698 30.635 29.762 -1.375 0.000 1.538 49 H HN 0.152 nan 8.280 nan 0.000 0.542 50 T N 3.307 117.769 114.554 -0.153 0.000 2.809 50 T HA 0.320 4.656 4.350 -0.023 0.000 0.296 50 T C -2.583 172.122 174.700 0.007 0.000 1.015 50 T CA -1.784 60.285 62.100 -0.051 0.000 0.954 50 T CB 0.304 69.241 68.868 0.115 0.000 0.950 50 T HN 0.285 nan 8.240 nan 0.000 0.450 51 P HA 0.265 nan 4.420 nan 0.000 0.269 51 P C 0.298 177.479 177.300 -0.199 0.000 1.209 51 P CA -0.195 62.817 63.100 -0.146 0.000 0.776 51 P CB 0.703 32.197 31.700 -0.343 0.000 0.876 52 D N -0.005 120.218 120.400 -0.295 0.000 2.240 52 D HA 0.055 4.682 4.640 -0.023 0.000 0.206 52 D C 0.204 176.320 176.300 -0.305 0.000 0.963 52 D CA 1.151 54.940 54.000 -0.351 0.000 0.863 52 D CB 0.516 40.836 40.800 -0.799 0.000 0.973 52 D HN 0.096 nan 8.370 nan 0.000 0.501 53 V N 1.323 121.013 119.914 -0.374 0.000 2.888 53 V HA 0.376 4.483 4.120 -0.023 0.000 0.309 53 V C -0.604 175.327 176.094 -0.273 0.000 1.114 53 V CA -0.749 61.371 62.300 -0.300 0.000 0.940 53 V CB 3.000 34.585 31.823 -0.396 0.000 1.021 53 V HN -0.101 nan 8.190 nan 0.000 0.426 54 I N 4.725 125.169 120.570 -0.210 0.000 2.406 54 I HA 0.475 4.631 4.170 -0.023 0.000 0.290 54 I C -0.800 175.224 176.117 -0.156 0.000 0.999 54 I CA -0.560 60.638 61.300 -0.170 0.000 1.124 54 I CB 1.745 39.677 38.000 -0.114 0.000 1.289 54 I HN 0.327 nan 8.210 nan 0.000 0.441 55 I N 5.061 125.542 120.570 -0.148 0.000 2.385 55 I HA 0.615 4.771 4.170 -0.023 0.000 0.294 55 I C 0.882 176.952 176.117 -0.079 0.000 0.988 55 I CA 0.272 61.497 61.300 -0.126 0.000 1.265 55 I CB 0.716 38.642 38.000 -0.125 0.000 1.388 55 I HN 0.907 nan 8.210 nan 0.000 0.480 56 G N 6.467 115.233 108.800 -0.058 0.000 2.475 56 G HA2 -0.193 3.754 3.960 -0.023 0.000 0.223 56 G HA3 -0.193 3.754 3.960 -0.023 0.000 0.223 56 G C -0.500 174.389 174.900 -0.019 0.000 1.201 56 G CA -0.483 44.596 45.100 -0.034 0.000 0.962 56 G HN 0.576 nan 8.290 nan 0.000 0.586 57 D N 1.640 122.034 120.400 -0.010 0.000 2.339 57 D HA 0.474 5.101 4.640 -0.023 0.000 0.256 57 D C 1.664 177.971 176.300 0.012 0.000 1.214 57 D CA 1.140 55.142 54.000 0.003 0.000 0.877 57 D CB 0.697 41.501 40.800 0.007 0.000 1.111 57 D HN 0.897 nan 8.370 nan 0.000 0.478 58 G N 3.353 112.164 108.800 0.018 0.000 2.448 58 G HA2 -0.247 3.699 3.960 -0.023 0.000 0.219 58 G HA3 -0.247 3.699 3.960 -0.023 0.000 0.219 58 G C 1.125 176.048 174.900 0.038 0.000 1.127 58 G CA 0.209 45.329 45.100 0.034 0.000 0.766 58 G HN 0.472 nan 8.290 nan 0.000 0.552 59 D N 0.606 121.022 120.400 0.028 0.000 2.310 59 D HA -0.079 4.547 4.640 -0.023 0.000 0.212 59 D C 2.762 179.078 176.300 0.028 0.000 0.965 59 D CA 1.176 55.192 54.000 0.026 0.000 0.879 59 D CB -0.054 40.757 40.800 0.020 0.000 0.921 59 D HN 0.482 nan 8.370 nan 0.000 0.510 60 S N -0.654 115.065 115.700 0.031 0.000 2.561 60 S HA 0.033 4.489 4.470 -0.023 0.000 0.225 60 S C 0.913 175.545 174.600 0.053 0.000 0.977 60 S CA -0.152 58.069 58.200 0.035 0.000 0.926 60 S CB -0.176 63.040 63.200 0.027 0.000 0.769 60 S HN 0.099 nan 8.310 nan 0.000 0.533 61 L N 1.635 122.898 121.223 0.067 0.000 2.399 61 L HA 0.434 4.761 4.340 -0.023 0.000 0.266 61 L C 0.335 177.247 176.870 0.069 0.000 1.114 61 L CA -0.984 53.923 54.840 0.111 0.000 0.804 61 L CB 0.732 42.885 42.059 0.156 0.000 1.146 61 L HN 0.141 nan 8.230 nan 0.000 0.451 62 L N 2.870 124.119 121.223 0.045 0.000 2.525 62 L HA -0.011 4.316 4.340 -0.023 0.000 0.278 62 L C -1.301 175.518 176.870 -0.085 0.000 1.218 62 L CA -1.189 53.577 54.840 -0.124 0.000 0.878 62 L CB 0.280 42.069 42.059 -0.451 0.000 1.127 62 L HN 0.424 nan 8.230 nan 0.000 0.492 63 P HA -0.223 nan 4.420 nan 0.000 0.216 63 P C 1.007 178.297 177.300 -0.017 0.000 1.157 63 P CA 1.366 64.447 63.100 -0.032 0.000 0.880 63 P CB 0.252 31.926 31.700 -0.043 0.000 0.791 64 E N -1.903 118.249 120.200 -0.081 0.000 2.118 64 E HA -0.210 4.126 4.350 -0.023 0.000 0.195 64 E C 1.951 178.645 176.600 0.157 0.000 0.992 64 E CA 1.266 57.651 56.400 -0.025 0.000 0.804 64 E CB -1.029 28.605 29.700 -0.109 0.000 0.741 64 E HN 0.380 nan 8.360 nan 0.000 0.458 65 Y N 0.872 121.222 120.300 0.083 0.000 2.220 65 Y HA -0.007 4.529 4.550 -0.024 0.000 0.291 65 Y C 2.158 178.181 175.900 0.205 0.000 1.129 65 Y CA 0.580 58.790 58.100 0.184 0.000 1.161 65 Y CB -0.649 37.915 38.460 0.175 0.000 0.997 65 Y HN -0.005 nan 8.280 nan 0.000 0.522 66 K N 0.888 121.452 120.400 0.274 0.000 2.063 66 K HA -0.238 4.069 4.320 -0.023 0.000 0.208 66 K C 2.256 178.932 176.600 0.128 0.000 1.048 66 K CA 1.730 58.123 56.287 0.178 0.000 0.928 66 K CB -0.092 32.470 32.500 0.104 0.000 0.713 66 K HN 0.187 nan 8.250 nan 0.000 0.442 67 K N 0.527 120.980 120.400 0.088 0.000 2.057 67 K HA -0.132 4.174 4.320 -0.023 0.000 0.206 67 K C 2.154 178.740 176.600 -0.024 0.000 1.050 67 K CA 1.255 57.559 56.287 0.030 0.000 0.935 67 K CB 0.032 32.539 32.500 0.013 0.000 0.715 67 K HN 0.091 nan 8.250 nan 0.000 0.439 68 R N -0.991 119.477 120.500 -0.052 0.000 2.120 68 R HA -0.091 4.235 4.340 -0.023 0.000 0.234 68 R C 0.839 176.792 176.300 -0.578 0.000 1.123 68 R CA 1.307 57.202 56.100 -0.343 0.000 0.975 68 R CB 0.027 30.062 30.300 -0.442 0.000 0.866 68 R HN 0.187 nan 8.270 nan 0.000 0.446 69 F N -0.844 119.129 119.950 0.038 0.000 2.791 69 F HA 0.123 4.637 4.527 -0.022 0.000 0.316 69 F C 1.652 177.460 175.800 0.013 0.000 1.134 69 F CA -0.408 57.602 58.000 0.017 0.000 1.222 69 F CB 0.656 39.659 39.000 0.006 0.000 1.034 69 F HN -0.056 nan 8.300 nan 0.000 0.516 70 S N -0.329 115.442 115.700 0.117 0.000 2.400 70 S HA -0.233 4.223 4.470 -0.023 0.000 0.232 70 S C 2.119 176.761 174.600 0.069 0.000 1.025 70 S CA 1.667 59.916 58.200 0.083 0.000 0.993 70 S CB -0.782 62.446 63.200 0.046 0.000 0.808 70 S HN 0.398 nan 8.310 nan 0.000 0.478 71 S N 1.989 117.729 115.700 0.066 0.000 2.561 71 S HA 0.150 4.606 4.470 -0.023 0.000 0.225 71 S C 1.552 176.189 174.600 0.062 0.000 0.977 71 S CA 0.379 58.611 58.200 0.055 0.000 0.926 71 S CB -0.917 62.309 63.200 0.043 0.000 0.769 71 S HN 0.893 nan 8.310 nan 0.000 0.533 72 I N -2.144 118.476 120.570 0.084 0.000 4.025 72 I HA 0.511 4.668 4.170 -0.023 0.000 0.336 72 I C -0.280 175.830 176.117 -0.011 0.000 1.390 72 I CA -0.634 60.694 61.300 0.046 0.000 1.099 72 I CB -0.001 38.040 38.000 0.069 0.000 1.049 72 I HN 0.021 nan 8.210 nan 0.000 0.394 73 I N 3.272 123.848 120.570 0.010 0.000 2.363 73 I HA 0.154 4.310 4.170 -0.023 0.000 0.292 73 I C 0.196 176.291 176.117 -0.036 0.000 1.075 73 I CA -0.266 61.023 61.300 -0.019 0.000 1.333 73 I CB 0.834 38.843 38.000 0.015 0.000 1.415 73 I HN 0.197 nan 8.210 nan 0.000 0.502 74 L N 6.933 128.104 121.223 -0.085 0.000 2.462 74 L HA 0.043 4.370 4.340 -0.023 0.000 0.272 74 L C 0.165 177.015 176.870 -0.032 0.000 1.166 74 L CA -0.168 54.620 54.840 -0.087 0.000 0.880 74 L CB 0.412 42.365 42.059 -0.176 0.000 1.142 74 L HN 0.546 nan 8.230 nan 0.000 0.473 75 Q N 6.141 125.939 119.800 -0.003 0.000 2.296 75 Q HA 0.484 4.810 4.340 -0.023 0.000 0.257 75 Q C 0.073 176.090 176.000 0.028 0.000 0.942 75 Q CA 0.001 55.812 55.803 0.014 0.000 0.939 75 Q CB 1.948 30.699 28.738 0.021 0.000 1.198 75 Q HN 0.623 nan 8.270 nan 0.000 0.429 76 I N -2.579 118.008 120.570 0.028 0.000 4.031 76 I HA 0.489 4.645 4.170 -0.023 0.000 0.263 76 I C -0.138 176.006 176.117 0.045 0.000 1.059 76 I CA -1.102 60.225 61.300 0.045 0.000 1.413 76 I CB 1.054 39.078 38.000 0.039 0.000 1.218 76 I HN 0.261 nan 8.210 nan 0.000 0.398 77 S N 1.184 116.916 115.700 0.053 0.000 2.481 77 S HA 0.080 4.536 4.470 -0.023 0.000 0.276 77 S C 0.321 174.944 174.600 0.038 0.000 1.247 77 S CA 0.078 58.310 58.200 0.053 0.000 1.053 77 S CB 0.151 63.396 63.200 0.075 0.000 0.925 77 S HN 0.669 nan 8.310 nan 0.000 0.491 78 D N 3.294 123.715 120.400 0.034 0.000 2.234 78 D HA -0.066 4.560 4.640 -0.023 0.000 0.205 78 D C 1.758 178.076 176.300 0.029 0.000 0.962 78 D CA 1.078 55.095 54.000 0.028 0.000 0.855 78 D CB 0.122 40.937 40.800 0.025 0.000 0.951 78 D HN 0.609 nan 8.370 nan 0.000 0.500 79 Q N 0.525 120.346 119.800 0.035 0.000 2.061 79 Q HA 0.006 4.332 4.340 -0.023 0.000 0.195 79 Q C 0.183 176.206 176.000 0.039 0.000 0.967 79 Q CA 0.866 56.691 55.803 0.037 0.000 0.829 79 Q CB -0.230 28.532 28.738 0.041 0.000 0.900 79 Q HN 0.126 nan 8.270 nan 0.000 0.450 80 E N -0.357 119.872 120.200 0.048 0.000 2.344 80 E HA 0.030 4.367 4.350 -0.023 0.000 0.270 80 E C 0.117 176.730 176.600 0.022 0.000 1.021 80 E CA 0.757 57.183 56.400 0.043 0.000 0.887 80 E CB 1.017 30.752 29.700 0.057 0.000 0.997 80 E HN 0.383 nan 8.360 nan 0.000 0.429 81 T N 0.521 115.085 114.554 0.016 0.000 3.001 81 T HA 0.135 4.471 4.350 -0.023 0.000 0.251 81 T C 0.540 175.234 174.700 -0.010 0.000 1.040 81 T CA -0.110 61.994 62.100 0.007 0.000 0.985 81 T CB -0.238 68.640 68.868 0.017 0.000 1.011 81 T HN 0.407 nan 8.240 nan 0.000 0.509 82 N N 1.541 120.232 118.700 -0.015 0.000 2.401 82 N HA 0.142 4.868 4.740 -0.023 0.000 0.255 82 N C 0.292 175.770 175.510 -0.053 0.000 1.110 82 N CA -0.304 52.727 53.050 -0.032 0.000 0.949 82 N CB 0.786 39.265 38.487 -0.013 0.000 1.110 82 N HN -0.007 nan 8.380 nan 0.000 0.490 83 D N 1.939 122.299 120.400 -0.066 0.000 2.178 83 D HA -0.202 4.425 4.640 -0.023 0.000 0.202 83 D C 1.470 177.719 176.300 -0.084 0.000 0.974 83 D CA 0.979 54.935 54.000 -0.074 0.000 0.841 83 D CB 0.046 40.800 40.800 -0.076 0.000 0.953 83 D HN 0.715 nan 8.370 nan 0.000 0.478 84 Q N 0.361 120.119 119.800 -0.069 0.000 2.061 84 Q HA -0.153 4.173 4.340 -0.023 0.000 0.204 84 Q C 1.725 177.654 176.000 -0.119 0.000 0.984 84 Q CA 1.746 57.513 55.803 -0.060 0.000 0.846 84 Q CB 0.005 28.750 28.738 0.012 0.000 0.902 84 Q HN 0.147 nan 8.270 nan 0.000 0.421 85 T N 1.118 115.624 114.554 -0.080 0.000 2.708 85 T HA -0.115 4.222 4.350 -0.023 0.000 0.266 85 T C 1.650 176.074 174.700 -0.459 0.000 1.037 85 T CA 1.432 63.395 62.100 -0.229 0.000 1.146 85 T CB -0.079 68.724 68.868 -0.109 0.000 0.865 85 T HN 0.312 nan 8.240 nan 0.000 0.435 86 K N 1.203 121.458 120.400 -0.243 0.000 2.063 86 K HA -0.048 4.258 4.320 -0.023 0.000 0.208 86 K C 2.666 179.239 176.600 -0.046 0.000 1.048 86 K CA 1.289 57.502 56.287 -0.122 0.000 0.928 86 K CB -0.345 32.124 32.500 -0.051 0.000 0.713 86 K HN 0.306 nan 8.250 nan 0.000 0.442 87 A N 1.208 123.980 122.820 -0.081 0.000 1.902 87 A HA -0.129 4.177 4.320 -0.023 0.000 0.217 87 A C 2.434 180.015 177.584 -0.004 0.000 1.181 87 A CA 1.497 53.522 52.037 -0.021 0.000 0.623 87 A CB -0.682 18.274 19.000 -0.073 0.000 0.818 87 A HN 0.074 nan 8.150 nan 0.000 0.443 88 V N -0.244 119.558 119.914 -0.187 0.000 2.295 88 V HA -0.306 3.800 4.120 -0.023 0.000 0.246 88 V C 2.297 178.391 176.094 0.000 0.000 1.049 88 V CA 2.286 64.445 62.300 -0.236 0.000 1.024 88 V CB -1.217 30.176 31.823 -0.717 0.000 0.648 88 V HN 0.733 nan 8.190 nan 0.000 0.447 89 H N -1.941 117.081 119.070 -0.081 0.000 2.353 89 H HA -0.218 4.325 4.556 -0.023 0.000 0.300 89 H C 2.250 177.585 175.328 0.013 0.000 1.090 89 H CA 1.874 57.908 56.048 -0.023 0.000 1.327 89 H CB -0.097 29.672 29.762 0.011 0.000 1.383 89 H HN 0.537 nan 8.280 nan 0.000 0.508 90 Y N 1.812 122.162 120.300 0.084 0.000 2.128 90 Y HA -0.254 4.282 4.550 -0.023 0.000 0.284 90 Y C 2.216 178.135 175.900 0.032 0.000 1.154 90 Y CA 1.347 59.477 58.100 0.050 0.000 1.149 90 Y CB -0.559 37.929 38.460 0.046 0.000 0.976 90 Y HN 0.043 nan 8.280 nan 0.000 0.505 91 L N 0.110 121.295 121.223 -0.064 0.000 2.046 91 L HA -0.248 4.078 4.340 -0.023 0.000 0.208 91 L C 2.733 179.488 176.870 -0.193 0.000 1.077 91 L CA 1.857 56.596 54.840 -0.167 0.000 0.747 91 L CB -0.698 41.364 42.059 0.007 0.000 0.896 91 L HN 0.321 nan 8.230 nan 0.000 0.432 92 Q N -0.244 119.490 119.800 -0.110 0.000 2.096 92 Q HA -0.205 4.121 4.340 -0.023 0.000 0.204 92 Q C 2.195 178.114 176.000 -0.134 0.000 0.982 92 Q CA 1.920 57.663 55.803 -0.100 0.000 0.850 92 Q CB 0.059 28.762 28.738 -0.058 0.000 0.901 92 Q HN 0.372 nan 8.270 nan 0.000 0.422 93 S N 0.088 115.696 115.700 -0.153 0.000 2.507 93 S HA -0.011 4.445 4.470 -0.023 0.000 0.235 93 S C 1.191 175.665 174.600 -0.210 0.000 0.988 93 S CA 0.578 58.685 58.200 -0.154 0.000 0.944 93 S CB 0.103 63.234 63.200 -0.114 0.000 0.762 93 S HN 0.246 nan 8.310 nan 0.000 0.526 94 K N 0.243 120.461 120.400 -0.304 0.000 2.374 94 K HA 0.204 4.510 4.320 -0.023 0.000 0.196 94 K C 1.227 177.692 176.600 -0.225 0.000 1.023 94 K CA 0.539 56.638 56.287 -0.313 0.000 1.103 94 K CB 0.361 32.573 32.500 -0.481 0.000 0.848 94 K HN 0.398 nan 8.250 nan 0.000 0.528 95 G N 2.000 110.692 108.800 -0.179 0.000 2.132 95 G HA2 -0.247 3.699 3.960 -0.023 0.000 0.234 95 G HA3 -0.247 3.699 3.960 -0.023 0.000 0.234 95 G C 0.089 174.908 174.900 -0.134 0.000 0.989 95 G CA -0.130 44.888 45.100 -0.136 0.000 0.676 95 G HN 0.246 nan 8.290 nan 0.000 0.522 96 I N 0.088 120.565 120.570 -0.155 0.000 2.440 96 I HA 0.479 4.635 4.170 -0.023 0.000 0.294 96 I C 1.545 177.607 176.117 -0.091 0.000 0.995 96 I CA -0.335 60.886 61.300 -0.133 0.000 1.306 96 I CB 1.332 39.238 38.000 -0.158 0.000 1.407 96 I HN 0.331 nan 8.210 nan 0.000 0.501 97 R N 3.624 124.082 120.500 -0.069 0.000 2.507 97 R HA 0.302 4.628 4.340 -0.023 0.000 0.230 97 R C 0.321 176.607 176.300 -0.024 0.000 0.897 97 R CA -0.384 55.689 56.100 -0.045 0.000 1.006 97 R CB 0.303 30.579 30.300 -0.041 0.000 1.341 97 R HN 0.314 nan 8.270 nan 0.000 0.604 98 K N 1.900 122.284 120.400 -0.025 0.000 2.281 98 K HA 0.445 4.752 4.320 -0.023 0.000 0.272 98 K C -1.195 175.404 176.600 -0.003 0.000 1.048 98 K CA -0.351 55.938 56.287 0.003 0.000 0.898 98 K CB 0.961 33.459 32.500 -0.002 0.000 1.128 98 K HN 0.083 nan 8.250 nan 0.000 0.460 99 I N 2.210 122.802 120.570 0.035 0.000 2.828 99 I HA 0.528 4.684 4.170 -0.023 0.000 0.302 99 I C -0.769 175.407 176.117 0.097 0.000 1.101 99 I CA -1.144 60.173 61.300 0.028 0.000 1.031 99 I CB 2.264 40.265 38.000 0.001 0.000 1.231 99 I HN 0.568 nan 8.210 nan 0.000 0.427 100 A N 5.421 128.286 122.820 0.074 0.000 2.386 100 A HA 0.870 5.176 4.320 -0.023 0.000 0.311 100 A C -0.971 176.645 177.584 0.053 0.000 1.068 100 A CA -0.507 51.607 52.037 0.128 0.000 0.743 100 A CB 1.161 20.291 19.000 0.217 0.000 1.258 100 A HN 0.613 nan 8.150 nan 0.000 0.429 101 I N 2.405 123.013 120.570 0.064 0.000 2.354 101 I HA 0.515 4.672 4.170 -0.023 0.000 0.292 101 I C -0.146 175.990 176.117 0.031 0.000 0.989 101 I CA -0.886 60.430 61.300 0.028 0.000 1.188 101 I CB 1.760 39.788 38.000 0.046 0.000 1.342 101 I HN 0.552 nan 8.210 nan 0.000 0.457 102 V N 1.710 121.611 119.914 -0.021 0.000 3.046 102 V HA 0.891 4.997 4.120 -0.023 0.000 0.316 102 V C 0.736 176.795 176.094 -0.058 0.000 1.104 102 V CA -0.299 61.981 62.300 -0.034 0.000 1.006 102 V CB 1.289 33.060 31.823 -0.086 0.000 1.058 102 V HN 1.034 nan 8.190 nan 0.000 0.440 103 G N 0.993 109.768 108.800 -0.041 0.000 2.225 103 G HA2 -0.107 3.839 3.960 -0.023 0.000 0.267 103 G HA3 -0.107 3.839 3.960 -0.023 0.000 0.267 103 G C 0.785 175.697 174.900 0.020 0.000 1.024 103 G CA 0.667 45.754 45.100 -0.022 0.000 0.784 103 G HN 2.055 nan 8.290 nan 0.000 0.507 104 A N -1.096 121.750 122.820 0.043 0.000 2.132 104 A HA 0.540 4.846 4.320 -0.023 0.000 0.213 104 A C 1.615 179.238 177.584 0.064 0.000 1.154 104 A CA 2.077 54.140 52.037 0.044 0.000 0.753 104 A CB 0.040 19.067 19.000 0.045 0.000 0.826 104 A HN 1.755 nan 8.150 nan 0.000 0.469 105 T N -6.702 107.911 114.554 0.098 0.000 2.888 105 T HA 0.582 4.918 4.350 -0.023 0.000 0.288 105 T C 0.752 175.530 174.700 0.129 0.000 1.063 105 T CA 0.198 62.366 62.100 0.114 0.000 1.010 105 T CB 1.467 70.425 68.868 0.150 0.000 1.214 105 T HN 1.543 nan 8.240 nan 0.000 0.533 106 G N 0.363 109.238 108.800 0.126 0.000 2.179 106 G HA2 -0.171 3.776 3.960 -0.023 0.000 0.220 106 G HA3 -0.171 3.776 3.960 -0.023 0.000 0.220 106 G C 0.163 175.131 174.900 0.113 0.000 0.990 106 G CA 0.431 45.610 45.100 0.132 0.000 0.646 106 G HN 0.873 nan 8.290 nan 0.000 0.517 107 K N -0.418 120.049 120.400 0.112 0.000 2.989 107 K HA 0.529 4.835 4.320 -0.023 0.000 0.260 107 K C 0.810 177.460 176.600 0.084 0.000 0.982 107 K CA -0.998 55.353 56.287 0.105 0.000 1.553 107 K CB 0.522 33.099 32.500 0.129 0.000 3.152 107 K HN 0.074 nan 8.250 nan 0.000 0.970 108 R N 2.116 122.664 120.500 0.080 0.000 2.494 108 R HA -0.097 4.229 4.340 -0.023 0.000 0.291 108 R C 0.684 176.976 176.300 -0.013 0.000 0.953 108 R CA 0.251 56.340 56.100 -0.019 0.000 1.098 108 R CB 0.178 30.361 30.300 -0.195 0.000 0.911 108 R HN 0.424 nan 8.270 nan 0.000 0.407 109 E N 1.582 121.773 120.200 -0.016 0.000 2.204 109 E HA -0.186 4.150 4.350 -0.023 0.000 0.194 109 E C 1.270 177.873 176.600 0.005 0.000 0.989 109 E CA 1.465 57.872 56.400 0.012 0.000 0.824 109 E CB 0.026 29.739 29.700 0.022 0.000 0.756 109 E HN 0.650 nan 8.360 nan 0.000 0.477 110 D N -0.414 119.957 120.400 -0.047 0.000 2.144 110 D HA -0.202 4.424 4.640 -0.023 0.000 0.200 110 D C 1.422 177.731 176.300 0.016 0.000 0.978 110 D CA 1.368 55.347 54.000 -0.036 0.000 0.833 110 D CB -0.725 40.031 40.800 -0.073 0.000 0.961 110 D HN 0.431 nan 8.370 nan 0.000 0.470 111 H N -0.142 118.937 119.070 0.014 0.000 2.353 111 H HA -0.036 4.506 4.556 -0.024 0.000 0.300 111 H C 1.967 177.289 175.328 -0.010 0.000 1.090 111 H CA 1.594 57.645 56.048 0.006 0.000 1.327 111 H CB 0.054 29.825 29.762 0.014 0.000 1.383 111 H HN 0.091 nan 8.280 nan 0.000 0.508 112 T N 1.091 115.714 114.554 0.115 0.000 2.652 112 T HA -0.160 4.176 4.350 -0.023 0.000 0.267 112 T C 2.159 176.835 174.700 -0.039 0.000 1.039 112 T CA 1.163 63.285 62.100 0.036 0.000 1.153 112 T CB -0.317 68.573 68.868 0.037 0.000 0.863 112 T HN 0.186 nan 8.240 nan 0.000 0.428 113 L N 0.448 121.654 121.223 -0.029 0.000 2.017 113 L HA -0.028 4.298 4.340 -0.023 0.000 0.208 113 L C 3.043 179.861 176.870 -0.087 0.000 1.073 113 L CA 1.484 56.274 54.840 -0.083 0.000 0.745 113 L CB -1.114 40.940 42.059 -0.008 0.000 0.894 113 L HN 0.367 nan 8.230 nan 0.000 0.432 114 G N -0.064 108.724 108.800 -0.020 0.000 2.459 114 G HA2 -0.287 3.659 3.960 -0.023 0.000 0.217 114 G HA3 -0.287 3.659 3.960 -0.023 0.000 0.217 114 G C 1.361 176.218 174.900 -0.071 0.000 1.183 114 G CA 0.883 45.970 45.100 -0.021 0.000 0.776 114 G HN 0.310 nan 8.290 nan 0.000 0.552 115 N N 0.680 119.350 118.700 -0.051 0.000 2.104 115 N HA -0.067 4.659 4.740 -0.023 0.000 0.190 115 N C 2.204 177.620 175.510 -0.156 0.000 1.024 115 N CA 0.890 53.901 53.050 -0.066 0.000 0.853 115 N CB -0.304 38.169 38.487 -0.024 0.000 1.008 115 N HN 0.391 nan 8.380 nan 0.000 0.424 116 I N 0.608 121.032 120.570 -0.242 0.000 2.202 116 I HA -0.242 3.915 4.170 -0.023 0.000 0.242 116 I C 2.309 178.186 176.117 -0.399 0.000 1.091 116 I CA 1.175 62.217 61.300 -0.430 0.000 1.368 116 I CB -0.358 37.239 38.000 -0.672 0.000 1.058 116 I HN 0.178 nan 8.210 nan 0.000 0.410 117 S N 1.123 116.643 115.700 -0.302 0.000 2.419 117 S HA -0.123 4.334 4.470 -0.023 0.000 0.233 117 S C 1.969 176.325 174.600 -0.406 0.000 1.016 117 S CA 0.865 58.893 58.200 -0.287 0.000 0.974 117 S CB -0.795 62.362 63.200 -0.070 0.000 0.786 117 S HN 0.414 nan 8.310 nan 0.000 0.492 118 L N 0.631 121.610 121.223 -0.407 0.000 2.275 118 L HA 0.034 4.361 4.340 -0.023 0.000 0.215 118 L C 2.428 178.685 176.870 -1.022 0.000 1.119 118 L CA 0.666 55.114 54.840 -0.654 0.000 0.790 118 L CB -0.567 41.141 42.059 -0.586 0.000 0.919 118 L HN 0.337 nan 8.230 nan 0.000 0.443 119 L N -1.118 119.715 121.223 -0.651 0.000 2.081 119 L HA -0.256 4.070 4.340 -0.023 0.000 0.212 119 L C 2.492 179.131 176.870 -0.385 0.000 1.080 119 L CA 1.026 55.618 54.840 -0.413 0.000 0.754 119 L CB -0.600 41.323 42.059 -0.226 0.000 0.893 119 L HN 0.096 nan 8.230 nan 0.000 0.433 120 V N -0.402 119.220 119.914 -0.488 0.000 2.295 120 V HA -0.247 3.859 4.120 -0.023 0.000 0.246 120 V C 2.534 178.466 176.094 -0.271 0.000 1.049 120 V CA 1.720 63.775 62.300 -0.408 0.000 1.024 120 V CB -0.519 30.957 31.823 -0.577 0.000 0.648 120 V HN 0.464 nan 8.190 nan 0.000 0.447 121 E N -0.323 119.681 120.200 -0.327 0.000 2.077 121 E HA -0.208 4.128 4.350 -0.023 0.000 0.193 121 E C 2.189 178.774 176.600 -0.026 0.000 0.989 121 E CA 1.523 57.814 56.400 -0.182 0.000 0.800 121 E CB -0.555 29.030 29.700 -0.191 0.000 0.746 121 E HN 0.702 nan 8.360 nan 0.000 0.452 122 Y N 0.535 120.815 120.300 -0.032 0.000 2.181 122 Y HA -0.094 4.441 4.550 -0.024 0.000 0.288 122 Y C 2.396 178.284 175.900 -0.021 0.000 1.146 122 Y CA 0.583 58.680 58.100 -0.005 0.000 1.164 122 Y CB -0.841 37.611 38.460 -0.012 0.000 0.982 122 Y HN 0.029 nan 8.280 nan 0.000 0.515 123 M N 0.490 120.140 119.600 0.083 0.000 2.117 123 M HA -0.211 4.255 4.480 -0.023 0.000 0.262 123 M C 1.939 178.243 176.300 0.007 0.000 1.065 123 M CA 1.757 57.069 55.300 0.019 0.000 1.114 123 M CB -0.404 32.169 32.600 -0.046 0.000 1.361 123 M HN 0.239 nan 8.290 nan 0.000 0.408 124 R N -0.154 120.343 120.500 -0.004 0.000 2.115 124 R HA -0.082 4.245 4.340 -0.023 0.000 0.230 124 R C 2.178 178.487 176.300 0.015 0.000 1.111 124 R CA 1.697 57.796 56.100 -0.002 0.000 0.976 124 R CB -0.462 29.832 30.300 -0.010 0.000 0.870 124 R HN 0.580 nan 8.270 nan 0.000 0.445 125 S N -0.637 115.088 115.700 0.042 0.000 2.555 125 S HA 0.017 4.473 4.470 -0.023 0.000 0.230 125 S C 1.333 175.943 174.600 0.016 0.000 0.978 125 S CA 0.772 58.993 58.200 0.036 0.000 0.934 125 S CB 0.340 63.586 63.200 0.076 0.000 0.766 125 S HN 0.517 nan 8.310 nan 0.000 0.533 126 G N 0.568 109.378 108.800 0.018 0.000 2.134 126 G HA2 -0.157 3.789 3.960 -0.023 0.000 0.209 126 G HA3 -0.157 3.789 3.960 -0.023 0.000 0.209 126 G C -0.062 174.840 174.900 0.004 0.000 0.993 126 G CA 0.074 45.175 45.100 0.002 0.000 0.669 126 G HN 0.380 nan 8.290 nan 0.000 0.519 127 M N 0.186 119.801 119.600 0.026 0.000 2.314 127 M HA 0.538 5.004 4.480 -0.023 0.000 0.342 127 M C 0.123 176.439 176.300 0.027 0.000 1.171 127 M CA -0.502 54.812 55.300 0.023 0.000 1.098 127 M CB 1.066 33.687 32.600 0.035 0.000 1.559 127 M HN 0.099 nan 8.290 nan 0.000 0.459 128 E N 1.674 121.886 120.200 0.020 0.000 2.042 128 E HA 0.454 4.790 4.350 -0.023 0.000 0.260 128 E C -1.099 175.535 176.600 0.056 0.000 0.975 128 E CA -0.129 56.287 56.400 0.027 0.000 0.799 128 E CB 0.637 30.349 29.700 0.020 0.000 1.131 128 E HN 0.320 nan 8.360 nan 0.000 0.423 129 V N 2.940 122.894 119.914 0.066 0.000 2.715 129 V HA 0.603 4.709 4.120 -0.023 0.000 0.310 129 V C 0.107 176.253 176.094 0.088 0.000 1.054 129 V CA -0.995 61.361 62.300 0.094 0.000 0.928 129 V CB 2.151 34.054 31.823 0.133 0.000 1.007 129 V HN 0.481 nan 8.190 nan 0.000 0.437 130 R N 0.741 121.306 120.500 0.108 0.000 2.725 130 R HA 0.678 5.004 4.340 -0.023 0.000 0.277 130 R C -1.173 175.200 176.300 0.122 0.000 0.987 130 R CA -0.673 55.478 56.100 0.086 0.000 0.901 130 R CB 2.463 32.770 30.300 0.011 0.000 1.207 130 R HN 0.725 nan 8.270 nan 0.000 0.463 131 T N 1.837 116.482 114.554 0.153 0.000 2.771 131 T HA 0.340 4.676 4.350 -0.023 0.000 0.281 131 T C -0.613 174.198 174.700 0.185 0.000 0.982 131 T CA -0.461 61.746 62.100 0.178 0.000 0.978 131 T CB 1.350 70.338 68.868 0.200 0.000 0.930 131 T HN 0.115 nan 8.240 nan 0.000 0.447 132 V N 4.695 124.694 119.914 0.141 0.000 2.357 132 V HA 0.519 4.625 4.120 -0.023 0.000 0.284 132 V C 0.789 176.965 176.094 0.137 0.000 1.018 132 V CA -0.750 61.621 62.300 0.119 0.000 0.841 132 V CB 1.286 33.178 31.823 0.116 0.000 0.991 132 V HN 1.089 nan 8.190 nan 0.000 0.437 133 T N -0.044 114.595 114.554 0.142 0.000 2.889 133 T HA 0.318 4.654 4.350 -0.023 0.000 0.278 133 T C 0.596 175.361 174.700 0.110 0.000 0.995 133 T CA -0.543 61.656 62.100 0.166 0.000 0.966 133 T CB 1.338 70.380 68.868 0.291 0.000 1.237 133 T HN 0.407 nan 8.240 nan 0.000 0.591 134 D N -0.754 119.666 120.400 0.033 0.000 2.371 134 D HA 0.094 4.720 4.640 -0.023 0.000 0.221 134 D C 0.432 176.423 176.300 -0.514 0.000 0.986 134 D CA 1.065 54.928 54.000 -0.229 0.000 0.899 134 D CB -0.134 40.406 40.800 -0.434 0.000 0.902 134 D HN 0.637 nan 8.370 nan 0.000 0.530 135 Y N -1.406 118.898 120.300 0.007 0.000 2.425 135 Y HA 0.414 4.956 4.550 -0.013 0.000 0.261 135 Y C 1.315 176.760 175.900 -0.758 0.000 1.084 135 Y CA -0.149 57.880 58.100 -0.118 0.000 1.248 135 Y CB 1.435 39.949 38.460 0.089 0.000 1.270 135 Y HN -0.076 nan 8.280 nan 0.000 0.524 136 G N -0.779 107.396 108.800 -1.042 0.000 2.341 136 G HA2 0.371 4.317 3.960 -0.023 0.000 0.299 136 G HA3 0.371 4.317 3.960 -0.023 0.000 0.299 136 G C -1.644 172.636 174.900 -1.032 0.000 1.274 136 G CA -0.466 43.635 45.100 -1.665 0.000 0.853 136 G HN -0.220 nan 8.290 nan 0.000 0.493 137 T N -0.297 113.639 114.554 -1.029 0.000 2.861 137 T HA 0.674 5.011 4.350 -0.023 0.000 0.287 137 T C -1.408 172.988 174.700 -0.507 0.000 1.003 137 T CA -0.424 61.383 62.100 -0.488 0.000 0.977 137 T CB 0.655 69.365 68.868 -0.263 0.000 0.996 137 T HN 0.336 nan 8.240 nan 0.000 0.448 138 F N 4.460 124.389 119.950 -0.036 0.000 2.410 138 F HA 0.612 5.126 4.527 -0.022 0.000 0.349 138 F C 0.355 176.148 175.800 -0.012 0.000 1.117 138 F CA -0.703 57.328 58.000 0.051 0.000 1.104 138 F CB 1.085 40.150 39.000 0.108 0.000 1.122 138 F HN 0.360 nan 8.300 nan 0.000 0.483 139 I N 5.917 126.589 120.570 0.169 0.000 2.447 139 I HA 0.310 4.467 4.170 -0.023 0.000 0.287 139 I C -2.432 173.722 176.117 0.061 0.000 1.023 139 I CA -2.274 59.085 61.300 0.099 0.000 1.083 139 I CB 2.143 40.217 38.000 0.123 0.000 1.245 139 I HN 0.286 nan 8.210 nan 0.000 0.434 140 P HA 0.318 nan 4.420 nan 0.000 0.279 140 P C -0.962 176.242 177.300 -0.159 0.000 1.239 140 P CA -0.249 62.779 63.100 -0.119 0.000 0.789 140 P CB 1.840 33.453 31.700 -0.145 0.000 0.933 141 V N 1.599 121.320 119.914 -0.321 0.000 3.007 141 V HA 0.522 4.629 4.120 -0.023 0.000 0.311 141 V C -0.161 175.677 176.094 -0.426 0.000 1.120 141 V CA -0.558 61.472 62.300 -0.449 0.000 0.980 141 V CB 2.265 33.594 31.823 -0.823 0.000 1.033 141 V HN 0.501 nan 8.190 nan 0.000 0.429 142 S N 2.012 117.588 115.700 -0.207 0.000 2.594 142 S HA 0.631 5.088 4.470 -0.023 0.000 0.296 142 S C -0.713 173.940 174.600 0.088 0.000 1.124 142 S CA -0.548 57.638 58.200 -0.024 0.000 1.011 142 S CB 1.389 64.581 63.200 -0.013 0.000 1.016 142 S HN 0.993 nan 8.310 nan 0.000 0.485 143 D N 1.007 121.547 120.400 0.234 0.000 3.307 143 D HA -0.167 4.459 4.640 -0.023 0.000 0.197 143 D C -0.028 176.423 176.300 0.252 0.000 1.363 143 D CA 1.108 55.241 54.000 0.221 0.000 1.100 143 D CB -1.069 39.801 40.800 0.115 0.000 0.616 143 D HN 0.534 nan 8.370 nan 0.000 0.719 144 T N 0.856 115.493 114.554 0.140 0.000 2.851 144 T HA 0.413 4.750 4.350 -0.023 0.000 0.298 144 T C 0.207 174.910 174.700 0.006 0.000 0.977 144 T CA 0.218 62.363 62.100 0.074 0.000 1.126 144 T CB 1.155 70.069 68.868 0.077 0.000 0.916 144 T HN 0.384 nan 8.240 nan 0.000 0.529 145 Q N 1.831 121.615 119.800 -0.027 0.000 2.284 145 Q HA 0.463 4.790 4.340 -0.023 0.000 0.269 145 Q C -1.353 174.479 176.000 -0.280 0.000 1.026 145 Q CA -0.395 55.299 55.803 -0.181 0.000 0.831 145 Q CB 1.786 30.405 28.738 -0.199 0.000 1.322 145 Q HN 0.598 nan 8.270 nan 0.000 0.419 146 S N 2.988 118.434 115.700 -0.424 0.000 2.578 146 S HA 0.779 5.235 4.470 -0.023 0.000 0.283 146 S C -1.102 173.050 174.600 -0.747 0.000 1.195 146 S CA -0.294 57.661 58.200 -0.409 0.000 1.050 146 S CB 0.400 63.453 63.200 -0.244 0.000 1.012 146 S HN 0.448 nan 8.310 nan 0.000 0.511 147 F N 0.951 120.567 119.950 -0.556 0.000 2.556 147 F HA 0.604 5.117 4.527 -0.023 0.000 0.314 147 F C 0.418 175.945 175.800 -0.455 0.000 1.106 147 F CA -0.952 56.690 58.000 -0.597 0.000 0.911 147 F CB 1.300 39.682 39.000 -1.029 0.000 1.190 147 F HN 0.639 nan 8.300 nan 0.000 0.448 148 A N 1.874 124.663 122.820 -0.052 0.000 2.407 148 A HA 0.668 4.974 4.320 -0.023 0.000 0.248 148 A C 0.142 177.793 177.584 0.111 0.000 1.082 148 A CA 0.253 52.308 52.037 0.030 0.000 0.785 148 A CB 0.824 19.855 19.000 0.051 0.000 1.020 148 A HN 0.752 nan 8.150 nan 0.000 0.489 149 S N -0.697 115.108 115.700 0.174 0.000 2.800 149 S HA 0.758 5.214 4.470 -0.023 0.000 0.293 149 S C -1.792 172.959 174.600 0.251 0.000 1.209 149 S CA -0.195 58.135 58.200 0.215 0.000 0.884 149 S CB 0.824 64.212 63.200 0.312 0.000 1.244 149 S HN 1.482 nan 8.310 nan 0.000 0.540 150 Y N -0.886 119.508 120.300 0.156 0.000 2.562 150 Y HA 0.778 5.315 4.550 -0.022 0.000 0.345 150 Y C -3.267 172.683 175.900 0.083 0.000 1.045 150 Y CA -2.818 55.343 58.100 0.100 0.000 1.028 150 Y CB 0.290 38.789 38.460 0.066 0.000 1.297 150 Y HN 0.340 nan 8.280 nan 0.000 0.463 151 P HA 0.195 nan 4.420 nan 0.000 0.263 151 P C 0.778 178.153 177.300 0.125 0.000 1.195 151 P CA 2.292 65.469 63.100 0.128 0.000 0.762 151 P CB 0.709 32.485 31.700 0.126 0.000 0.799 152 G N 1.990 110.787 108.800 -0.006 0.000 2.175 152 G HA2 -0.285 3.661 3.960 -0.023 0.000 0.244 152 G HA3 -0.285 3.661 3.960 -0.023 0.000 0.244 152 G C 0.285 175.111 174.900 -0.123 0.000 0.982 152 G CA -0.156 44.929 45.100 -0.025 0.000 0.641 152 G HN 0.644 nan 8.290 nan 0.000 0.527 153 Q N 0.837 120.377 119.800 -0.432 0.000 2.300 153 Q HA 0.351 4.677 4.340 -0.023 0.000 0.280 153 Q C 0.348 176.175 176.000 -0.289 0.000 1.033 153 Q CA 0.283 55.701 55.803 -0.641 0.000 0.903 153 Q CB 0.208 28.286 28.738 -1.100 0.000 1.195 153 Q HN 0.580 nan 8.270 nan 0.000 0.386 154 Q N 2.331 122.033 119.800 -0.164 0.000 2.279 154 Q HA 0.361 4.687 4.340 -0.023 0.000 0.256 154 Q C -1.193 174.735 176.000 -0.121 0.000 0.937 154 Q CA -0.405 55.339 55.803 -0.099 0.000 0.933 154 Q CB 1.543 30.272 28.738 -0.015 0.000 1.189 154 Q HN 0.404 nan 8.270 nan 0.000 0.417 155 V N 2.174 122.003 119.914 -0.142 0.000 2.531 155 V HA 0.375 4.481 4.120 -0.023 0.000 0.301 155 V C -0.550 175.486 176.094 -0.097 0.000 1.034 155 V CA -0.614 61.577 62.300 -0.182 0.000 0.865 155 V CB 2.039 33.611 31.823 -0.418 0.000 0.995 155 V HN 0.693 nan 8.190 nan 0.000 0.424 156 S N 5.324 121.012 115.700 -0.020 0.000 2.482 156 S HA 0.745 5.202 4.470 -0.023 0.000 0.303 156 S C -0.567 174.046 174.600 0.021 0.000 1.091 156 S CA -0.427 57.768 58.200 -0.009 0.000 1.057 156 S CB 1.468 64.687 63.200 0.031 0.000 1.031 156 S HN 0.547 nan 8.310 nan 0.000 0.485 157 I N 3.798 124.349 120.570 -0.032 0.000 2.389 157 I HA 0.421 4.577 4.170 -0.023 0.000 0.288 157 I C -0.937 175.199 176.117 0.033 0.000 0.999 157 I CA -0.585 60.767 61.300 0.085 0.000 1.129 157 I CB 1.266 39.364 38.000 0.163 0.000 1.288 157 I HN 0.369 nan 8.210 nan 0.000 0.444 158 I N 5.059 125.743 120.570 0.189 0.000 2.362 158 I HA 0.316 4.472 4.170 -0.023 0.000 0.289 158 I C -0.134 176.131 176.117 0.246 0.000 0.994 158 I CA -0.646 60.729 61.300 0.126 0.000 1.158 158 I CB 1.216 39.274 38.000 0.096 0.000 1.315 158 I HN 0.510 nan 8.210 nan 0.000 0.451 159 N N 5.159 123.932 118.700 0.123 0.000 2.472 159 N HA 0.316 5.042 4.740 -0.023 0.000 0.277 159 N C -0.919 174.542 175.510 -0.083 0.000 1.081 159 N CA -0.020 53.135 53.050 0.174 0.000 0.973 159 N CB 0.554 39.152 38.487 0.185 0.000 1.105 159 N HN 0.300 nan 8.380 nan 0.000 0.470 160 F N 1.413 121.454 119.950 0.152 0.000 2.739 160 F HA 0.354 4.867 4.527 -0.024 0.000 0.345 160 F C 1.356 177.213 175.800 0.095 0.000 1.373 160 F CA -0.285 57.773 58.000 0.096 0.000 1.160 160 F CB 0.483 39.516 39.000 0.055 0.000 1.137 160 F HN 0.709 nan 8.300 nan 0.000 0.524 161 G N 0.162 109.062 108.800 0.167 0.000 2.157 161 G HA2 -0.098 3.848 3.960 -0.023 0.000 0.239 161 G HA3 -0.098 3.848 3.960 -0.023 0.000 0.239 161 G C 0.377 175.345 174.900 0.113 0.000 0.982 161 G CA -0.216 44.956 45.100 0.120 0.000 0.650 161 G HN 0.746 nan 8.290 nan 0.000 0.527 162 A N -0.166 122.740 122.820 0.144 0.000 2.386 162 A HA 0.695 5.001 4.320 -0.023 0.000 0.248 162 A C 0.491 178.089 177.584 0.024 0.000 1.082 162 A CA 0.565 52.670 52.037 0.112 0.000 0.789 162 A CB 0.512 19.606 19.000 0.157 0.000 1.025 162 A HN 0.426 nan 8.150 nan 0.000 0.490 163 K N -0.297 120.108 120.400 0.008 0.000 2.426 163 K HA 0.561 4.868 4.320 -0.023 0.000 0.251 163 K C 0.314 176.890 176.600 -0.039 0.000 0.941 163 K CA -0.162 56.109 56.287 -0.027 0.000 0.808 163 K CB 2.002 34.497 32.500 -0.009 0.000 1.265 163 K HN 1.600 nan 8.250 nan 0.000 0.432 164 G N 1.726 110.486 108.800 -0.067 0.000 2.198 164 G HA2 -0.250 3.696 3.960 -0.023 0.000 0.257 164 G HA3 -0.250 3.696 3.960 -0.023 0.000 0.257 164 G C -0.136 174.718 174.900 -0.077 0.000 1.042 164 G CA -0.252 44.811 45.100 -0.063 0.000 0.791 164 G HN 0.441 nan 8.290 nan 0.000 0.502 165 L N 0.334 121.471 121.223 -0.143 0.000 2.534 165 L HA 0.384 4.711 4.340 -0.023 0.000 0.271 165 L C 0.974 177.773 176.870 -0.119 0.000 1.178 165 L CA 0.757 55.492 54.840 -0.174 0.000 0.907 165 L CB 0.444 42.315 42.059 -0.313 0.000 1.164 165 L HN 0.558 nan 8.230 nan 0.000 0.482 166 K N 3.225 123.612 120.400 -0.021 0.000 2.551 166 K HA 0.923 5.229 4.320 -0.023 0.000 0.269 166 K C -1.653 175.034 176.600 0.146 0.000 0.949 166 K CA -0.974 55.334 56.287 0.035 0.000 0.849 166 K CB 2.239 34.754 32.500 0.025 0.000 1.411 166 K HN 0.418 nan 8.250 nan 0.000 0.432 167 A N 1.641 124.547 122.820 0.142 0.000 2.515 167 A HA 0.664 4.970 4.320 -0.023 0.000 0.296 167 A C -1.666 176.025 177.584 0.177 0.000 1.094 167 A CA -0.777 51.377 52.037 0.194 0.000 0.718 167 A CB 1.722 20.818 19.000 0.160 0.000 1.307 167 A HN 0.740 nan 8.150 nan 0.000 0.408 168 E N -0.345 119.983 120.200 0.213 0.000 2.199 168 E HA 0.596 4.933 4.350 -0.023 0.000 0.269 168 E C 0.529 177.245 176.600 0.194 0.000 0.899 168 E CA 0.362 56.863 56.400 0.168 0.000 0.772 168 E CB 1.732 31.537 29.700 0.175 0.000 1.155 168 E HN 1.773 nan 8.360 nan 0.000 0.408 169 G N 1.854 110.738 108.800 0.140 0.000 2.176 169 G HA2 -0.222 3.724 3.960 -0.023 0.000 0.232 169 G HA3 -0.222 3.724 3.960 -0.023 0.000 0.232 169 G C -0.221 174.731 174.900 0.088 0.000 0.986 169 G CA -0.275 44.922 45.100 0.160 0.000 0.643 169 G HN 0.321 nan 8.290 nan 0.000 0.522 170 L N -0.552 120.686 121.223 0.025 0.000 2.334 170 L HA 0.651 4.978 4.340 -0.023 0.000 0.273 170 L C 1.463 178.329 176.870 -0.007 0.000 1.013 170 L CA -1.231 53.577 54.840 -0.053 0.000 0.816 170 L CB 1.198 43.193 42.059 -0.107 0.000 1.278 170 L HN 0.006 nan 8.230 nan 0.000 0.431 171 F N 1.555 121.408 119.950 -0.162 0.000 2.113 171 F HA -0.065 4.450 4.527 -0.021 0.000 0.297 171 F C 0.418 176.015 175.800 -0.338 0.000 1.103 171 F CA 0.936 58.766 58.000 -0.283 0.000 1.248 171 F CB 0.118 38.863 39.000 -0.425 0.000 0.999 171 F HN 0.206 nan 8.300 nan 0.000 0.475 172 Y N 1.127 121.466 120.300 0.065 0.000 2.320 172 Y HA 0.365 4.901 4.550 -0.024 0.000 0.334 172 Y C -1.991 173.906 175.900 -0.006 0.000 1.055 172 Y CA -3.006 55.093 58.100 -0.000 0.000 1.143 172 Y CB 0.074 38.600 38.460 0.110 0.000 1.193 172 Y HN -0.142 nan 8.280 nan 0.000 0.477 173 P HA 0.021 nan 4.420 nan 0.000 0.266 173 P C -0.527 176.835 177.300 0.104 0.000 1.195 173 P CA 0.099 63.242 63.100 0.070 0.000 0.768 173 P CB 0.599 32.315 31.700 0.026 0.000 0.838 174 L N 1.429 122.680 121.223 0.047 0.000 2.456 174 L HA 0.493 4.819 4.340 -0.023 0.000 0.257 174 L C 0.994 177.716 176.870 -0.247 0.000 1.162 174 L CA -0.136 54.683 54.840 -0.035 0.000 0.808 174 L CB 0.759 42.770 42.059 -0.080 0.000 1.136 174 L HN 0.502 nan 8.230 nan 0.000 0.466 175 S N -1.501 113.804 115.700 -0.657 0.000 2.697 175 S HA 0.383 4.839 4.470 -0.023 0.000 0.289 175 S C -1.029 172.992 174.600 -0.965 0.000 1.149 175 S CA -1.028 56.809 58.200 -0.604 0.000 0.850 175 S CB 1.881 64.873 63.200 -0.346 0.000 1.151 175 S HN 0.462 nan 8.310 nan 0.000 0.491 176 D N 1.627 121.708 120.400 -0.531 0.000 2.508 176 D HA 0.319 4.945 4.640 -0.023 0.000 0.224 176 D C -0.705 175.406 176.300 -0.315 0.000 1.171 176 D CA -0.017 53.737 54.000 -0.410 0.000 1.006 176 D CB -0.865 39.811 40.800 -0.206 0.000 1.073 176 D HN 0.403 nan 8.370 nan 0.000 0.513 177 F N 0.541 120.427 119.950 -0.107 0.000 2.608 177 F HA -0.013 4.502 4.527 -0.021 0.000 0.380 177 F C 2.208 177.934 175.800 -0.124 0.000 1.083 177 F CA -0.036 57.873 58.000 -0.150 0.000 1.266 177 F CB 0.452 39.354 39.000 -0.163 0.000 1.076 177 F HN 0.143 nan 8.300 nan 0.000 0.574 178 T N -1.952 112.622 114.554 0.034 0.000 3.001 178 T HA 0.168 4.504 4.350 -0.023 0.000 0.251 178 T C 0.244 174.923 174.700 -0.036 0.000 1.040 178 T CA -0.130 61.965 62.100 -0.009 0.000 0.985 178 T CB 0.004 68.856 68.868 -0.026 0.000 1.011 178 T HN 0.431 nan 8.240 nan 0.000 0.509 179 N N -0.924 117.712 118.700 -0.107 0.000 2.416 179 N HA 0.339 5.066 4.740 -0.023 0.000 0.276 179 N C -0.329 175.098 175.510 -0.138 0.000 1.261 179 N CA -0.940 52.020 53.050 -0.150 0.000 0.790 179 N CB 1.174 39.588 38.487 -0.121 0.000 1.554 179 N HN -0.052 nan 8.380 nan 0.000 0.481 180 W N 1.053 122.265 121.300 -0.147 0.000 2.363 180 W HA -0.062 4.584 4.660 -0.023 0.000 0.296 180 W C 2.026 178.434 176.519 -0.184 0.000 1.212 180 W CA 0.298 57.552 57.345 -0.151 0.000 1.260 180 W CB -1.194 28.229 29.460 -0.061 0.000 1.131 180 W HN 0.716 nan 8.180 nan 0.000 0.530 181 W N 1.419 122.750 121.300 0.052 0.000 2.374 181 W HA -0.149 4.497 4.660 -0.024 0.000 0.288 181 W C 1.433 177.865 176.519 -0.145 0.000 1.218 181 W CA 1.142 58.460 57.345 -0.046 0.000 1.245 181 W CB -1.420 28.004 29.460 -0.061 0.000 1.126 181 W HN 0.118 nan 8.180 nan 0.000 0.545 182 Q N 0.857 119.996 119.800 -1.103 0.000 2.096 182 Q HA -0.080 4.246 4.340 -0.023 0.000 0.204 182 Q C 2.574 178.010 176.000 -0.939 0.000 0.982 182 Q CA 2.079 57.140 55.803 -1.237 0.000 0.850 182 Q CB -0.693 27.429 28.738 -1.028 0.000 0.901 182 Q HN 0.438 nan 8.270 nan 0.000 0.422 183 G N 0.615 108.625 108.800 -1.316 0.000 3.042 183 G HA2 -0.006 3.940 3.960 -0.023 0.000 0.212 183 G HA3 -0.006 3.940 3.960 -0.023 0.000 0.212 183 G C 0.365 174.917 174.900 -0.581 0.000 1.166 183 G CA 0.264 44.435 45.100 -1.548 0.000 0.767 183 G HN 0.339 nan 8.290 nan 0.000 0.546 184 T N -1.780 112.571 114.554 -0.338 0.000 2.882 184 T HA 0.423 4.759 4.350 -0.023 0.000 0.287 184 T C 0.924 175.572 174.700 -0.086 0.000 1.014 184 T CA -0.471 61.545 62.100 -0.140 0.000 1.049 184 T CB 1.240 70.080 68.868 -0.047 0.000 1.001 184 T HN 0.542 nan 8.240 nan 0.000 0.525 185 L N -1.296 119.906 121.223 -0.036 0.000 3.865 185 L HA -0.185 4.142 4.340 -0.023 0.000 0.408 185 L C 0.691 177.593 176.870 0.054 0.000 1.209 185 L CA -0.041 54.802 54.840 0.004 0.000 0.940 185 L CB -2.267 39.799 42.059 0.011 0.000 1.971 185 L HN 0.773 nan 8.230 nan 0.000 0.899 186 N N 1.379 120.105 118.700 0.042 0.000 2.285 186 N HA 0.334 5.060 4.740 -0.023 0.000 0.262 186 N C -0.006 175.518 175.510 0.023 0.000 1.299 186 N CA 0.261 53.395 53.050 0.140 0.000 0.930 186 N CB 0.826 39.353 38.487 0.066 0.000 1.157 186 N HN 0.378 nan 8.380 nan 0.000 0.532 187 E N -1.000 119.195 120.200 -0.007 0.000 2.304 187 E HA 0.519 4.855 4.350 -0.023 0.000 0.277 187 E C -1.458 175.055 176.600 -0.145 0.000 0.898 187 E CA -0.771 55.570 56.400 -0.098 0.000 0.764 187 E CB 1.505 31.145 29.700 -0.100 0.000 1.216 187 E HN 0.637 nan 8.360 nan 0.000 0.419 188 A N 3.852 126.540 122.820 -0.219 0.000 2.440 188 A HA 0.260 4.566 4.320 -0.023 0.000 0.251 188 A C 0.906 178.467 177.584 -0.037 0.000 1.089 188 A CA -0.099 51.843 52.037 -0.157 0.000 0.779 188 A CB -0.195 18.741 19.000 -0.105 0.000 1.022 188 A HN 0.700 nan 8.150 nan 0.000 0.492 189 I N -1.334 119.255 120.570 0.031 0.000 3.956 189 I HA 0.556 4.712 4.170 -0.023 0.000 0.333 189 I C 0.617 176.781 176.117 0.079 0.000 1.302 189 I CA 0.532 61.872 61.300 0.067 0.000 1.122 189 I CB -0.139 37.920 38.000 0.098 0.000 1.013 189 I HN 0.557 nan 8.210 nan 0.000 0.405 190 A N 2.150 125.029 122.820 0.098 0.000 3.742 190 A HA 0.417 4.724 4.320 -0.023 0.000 0.282 190 A C -0.517 177.151 177.584 0.140 0.000 1.117 190 A CA 0.278 52.382 52.037 0.111 0.000 0.624 190 A CB 0.006 19.068 19.000 0.103 0.000 1.548 190 A HN 0.250 nan 8.150 nan 0.000 0.723 191 D N -0.489 119.993 120.400 0.136 0.000 2.350 191 D HA 0.252 4.878 4.640 -0.023 0.000 0.213 191 D C 0.321 176.706 176.300 0.143 0.000 1.031 191 D CA 0.727 54.815 54.000 0.146 0.000 0.861 191 D CB 0.505 41.376 40.800 0.117 0.000 0.926 191 D HN 0.515 nan 8.370 nan 0.000 0.520 192 E N -0.344 119.947 120.200 0.152 0.000 2.366 192 E HA 0.455 4.791 4.350 -0.023 0.000 0.278 192 E C -1.632 175.103 176.600 0.226 0.000 0.923 192 E CA -1.067 55.404 56.400 0.118 0.000 0.761 192 E CB 1.575 31.306 29.700 0.051 0.000 1.231 192 E HN 0.080 nan 8.360 nan 0.000 0.443 193 F N -0.537 119.483 119.950 0.116 0.000 2.613 193 F HA 0.763 5.275 4.527 -0.025 0.000 0.314 193 F C -1.107 174.783 175.800 0.149 0.000 1.075 193 F CA -0.695 57.374 58.000 0.115 0.000 0.945 193 F CB 2.084 41.142 39.000 0.095 0.000 1.310 193 F HN 0.134 nan 8.300 nan 0.000 0.467 194 T N 3.132 117.846 114.554 0.266 0.000 2.881 194 T HA 0.606 4.942 4.350 -0.023 0.000 0.290 194 T C -0.744 174.015 174.700 0.098 0.000 1.000 194 T CA -0.404 61.737 62.100 0.067 0.000 0.978 194 T CB 1.445 70.266 68.868 -0.079 0.000 0.997 194 T HN 0.581 nan 8.240 nan 0.000 0.443 195 I N 3.739 124.367 120.570 0.098 0.000 2.377 195 I HA 0.384 4.541 4.170 -0.023 0.000 0.293 195 I C -0.002 176.043 176.117 -0.120 0.000 0.987 195 I CA -0.880 60.477 61.300 0.095 0.000 1.185 195 I CB 1.058 39.224 38.000 0.276 0.000 1.341 195 I HN 0.517 nan 8.210 nan 0.000 0.455 196 H N 5.178 124.294 119.070 0.077 0.000 2.469 196 H HA 0.673 5.215 4.556 -0.022 0.000 0.342 196 H C -0.435 174.889 175.328 -0.007 0.000 1.115 196 H CA -0.544 55.534 56.048 0.050 0.000 1.204 196 H CB 2.235 32.016 29.762 0.032 0.000 1.492 196 H HN 0.891 nan 8.280 nan 0.000 0.499 197 C N 0.283 119.664 119.300 0.135 0.000 3.209 197 C HA 0.457 4.903 4.460 -0.023 0.000 0.353 197 C C -0.779 174.271 174.990 0.100 0.000 1.436 197 C CA -0.856 58.200 59.018 0.064 0.000 1.186 197 C CB 1.150 28.867 27.740 -0.039 0.000 1.550 197 C HN 0.752 nan 8.230 nan 0.000 0.435 198 T N 1.354 115.954 114.554 0.077 0.000 2.809 198 T HA 0.845 5.182 4.350 -0.023 0.000 0.284 198 T C 0.293 175.058 174.700 0.109 0.000 0.992 198 T CA 0.878 63.032 62.100 0.089 0.000 0.957 198 T CB 0.839 69.741 68.868 0.057 0.000 0.942 198 T HN 2.564 nan 8.240 nan 0.000 0.439 199 G N 3.011 111.896 108.800 0.143 0.000 2.373 199 G HA2 0.120 4.066 3.960 -0.023 0.000 0.634 199 G HA3 0.120 4.066 3.960 -0.023 0.000 0.634 199 G C -1.694 173.357 174.900 0.251 0.000 1.267 199 G CA -1.001 44.195 45.100 0.160 0.000 1.008 199 G HN 0.614 nan 8.290 nan 0.000 0.497 200 E N -0.390 119.960 120.200 0.250 0.000 2.191 200 E HA 0.759 5.095 4.350 -0.023 0.000 0.274 200 E C -0.328 176.534 176.600 0.436 0.000 0.948 200 E CA -0.399 56.140 56.400 0.232 0.000 0.802 200 E CB 1.481 31.245 29.700 0.108 0.000 1.137 200 E HN 0.804 nan 8.360 nan 0.000 0.397 201 Y N 0.150 120.559 120.300 0.182 0.000 2.744 201 Y HA 0.737 5.273 4.550 -0.023 0.000 0.330 201 Y C -1.824 174.203 175.900 0.213 0.000 1.263 201 Y CA -1.644 56.634 58.100 0.298 0.000 1.065 201 Y CB 0.891 39.508 38.460 0.261 0.000 1.306 201 Y HN 0.389 nan 8.280 nan 0.000 0.459 202 L N 1.638 123.107 121.223 0.410 0.000 2.386 202 L HA 0.815 5.141 4.340 -0.023 0.000 0.271 202 L C -1.586 175.480 176.870 0.326 0.000 0.993 202 L CA -0.842 54.141 54.840 0.238 0.000 0.819 202 L CB 2.170 44.393 42.059 0.273 0.000 1.294 202 L HN 0.653 nan 8.230 nan 0.000 0.414 203 V N 4.874 124.920 119.914 0.220 0.000 2.459 203 V HA 0.433 4.539 4.120 -0.023 0.000 0.295 203 V C -0.811 175.337 176.094 0.090 0.000 1.029 203 V CA -0.487 61.889 62.300 0.127 0.000 0.874 203 V CB 1.475 33.240 31.823 -0.096 0.000 0.985 203 V HN 0.626 nan 8.190 nan 0.000 0.438 204 F N 6.160 126.019 119.950 -0.151 0.000 2.426 204 F HA 0.697 5.208 4.527 -0.027 0.000 0.348 204 F C -0.676 174.927 175.800 -0.328 0.000 1.124 204 F CA -0.612 57.135 58.000 -0.422 0.000 1.008 204 F CB 1.059 39.662 39.000 -0.663 0.000 1.139 204 F HN 0.308 nan 8.300 nan 0.000 0.452 205 L N 6.880 127.568 121.223 -0.892 0.000 2.298 205 L HA 0.653 4.979 4.340 -0.023 0.000 0.284 205 L C 0.069 176.370 176.870 -0.949 0.000 1.013 205 L CA -0.932 53.522 54.840 -0.643 0.000 0.824 205 L CB 1.409 43.248 42.059 -0.366 0.000 1.221 205 L HN 0.757 nan 8.230 nan 0.000 0.418 206 A N 3.566 126.046 122.820 -0.567 0.000 2.388 206 A HA 0.464 4.770 4.320 -0.023 0.000 0.257 206 A C -0.290 177.215 177.584 -0.131 0.000 1.095 206 A CA -0.208 51.596 52.037 -0.389 0.000 0.791 206 A CB 0.123 19.124 19.000 0.002 0.000 1.029 206 A HN 0.612 nan 8.150 nan 0.000 0.489 207 Y N 0.000 120.317 120.300 0.028 0.000 2.660 207 Y HA 0.000 4.538 4.550 -0.021 0.000 0.201 207 Y CA 0.000 58.228 58.100 0.213 0.000 1.940 207 Y CB 0.000 38.549 38.460 0.148 0.000 1.050 207 Y HN 0.000 nan 8.280 nan 0.000 0.758