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 1xja_1_A DATA FIRST_RESID 8 DATA SEQUENCE PLLPGYSFNA HLVAGLTPIE ANGVLDFFID RPLGMKGYIL NLTIRGQGVV DATA SEQUENCE KNQGREFVCR PGDILLFPPG EIHHYGRHPE AREWYHQWVY FRPRAYWHEW DATA SEQUENCE LNWPSIFANT GFFRPDEAHQ PHFSDLFGQI INAGQGEGRY SELLAINLLE DATA SEQUENCE QLLLRRMEAI NESLH 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.288 177.300 -0.020 0.000 1.155 8 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 8 P CB 0.000 31.631 31.700 -0.115 0.000 0.726 9 L N -0.063 121.170 121.223 0.017 0.000 2.017 9 L HA 0.127 4.467 4.340 -0.000 0.000 0.208 9 L C 0.507 177.518 176.870 0.234 0.000 1.073 9 L CA 1.998 56.887 54.840 0.082 0.000 0.745 9 L CB -0.290 41.818 42.059 0.082 0.000 0.894 9 L HN 0.141 nan 8.230 nan 0.000 0.432 10 L N 0.782 122.148 121.223 0.237 0.000 2.490 10 L HA 0.507 4.847 4.340 -0.000 0.000 0.256 10 L C -2.478 174.488 176.870 0.160 0.000 1.089 10 L CA -1.923 53.051 54.840 0.222 0.000 0.916 10 L CB 0.648 42.873 42.059 0.276 0.000 1.188 10 L HN -0.074 nan 8.230 nan 0.000 0.476 11 P HA 0.326 nan 4.420 nan 0.000 0.261 11 P C 0.834 178.181 177.300 0.078 0.000 1.183 11 P CA 1.066 64.183 63.100 0.028 0.000 0.761 11 P CB 0.729 32.425 31.700 -0.007 0.000 0.785 12 G N 1.976 110.833 108.800 0.095 0.000 2.234 12 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.235 12 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.235 12 G C 0.696 175.722 174.900 0.210 0.000 0.997 12 G CA 0.288 45.469 45.100 0.134 0.000 0.623 12 G HN 0.538 nan 8.290 nan 0.000 0.514 13 Y N 1.033 121.406 120.300 0.122 0.000 2.464 13 Y HA 0.633 5.183 4.550 -0.000 0.000 0.288 13 Y C 1.264 177.278 175.900 0.191 0.000 1.133 13 Y CA 1.579 59.775 58.100 0.159 0.000 1.223 13 Y CB 0.784 39.359 38.460 0.191 0.000 1.187 13 Y HN 0.587 nan 8.280 nan 0.000 0.539 14 S N -2.175 113.700 115.700 0.292 0.000 2.625 14 S HA 0.294 4.764 4.470 -0.000 0.000 0.271 14 S C -0.766 174.032 174.600 0.329 0.000 1.161 14 S CA -0.623 57.735 58.200 0.263 0.000 0.820 14 S CB 0.361 63.737 63.200 0.293 0.000 1.137 14 S HN 0.046 nan 8.310 nan 0.000 0.470 15 F N 1.673 121.661 119.950 0.064 0.000 2.746 15 F HA 0.431 4.958 4.527 -0.000 0.000 0.297 15 F C 0.924 176.757 175.800 0.055 0.000 1.113 15 F CA -0.407 57.622 58.000 0.049 0.000 1.367 15 F CB -0.108 38.906 39.000 0.024 0.000 1.111 15 F HN 0.414 nan 8.300 nan 0.000 0.590 16 N N 0.628 119.463 118.700 0.226 0.000 2.412 16 N HA 0.091 4.831 4.740 -0.000 0.000 0.254 16 N C 0.994 176.551 175.510 0.078 0.000 1.232 16 N CA 0.661 53.811 53.050 0.166 0.000 0.880 16 N CB 1.037 39.643 38.487 0.197 0.000 1.076 16 N HN 0.171 nan 8.380 nan 0.000 0.458 17 A N 2.091 124.891 122.820 -0.033 0.000 2.252 17 A HA 0.104 4.424 4.320 -0.000 0.000 0.213 17 A C 0.781 178.126 177.584 -0.398 0.000 1.188 17 A CA 0.445 52.332 52.037 -0.250 0.000 0.863 17 A CB -0.066 18.695 19.000 -0.399 0.000 0.893 17 A HN 0.773 nan 8.150 nan 0.000 0.495 18 H N -1.845 117.261 119.070 0.060 0.000 2.657 18 H HA 0.545 5.101 4.556 -0.000 0.000 0.262 18 H C -0.045 175.347 175.328 0.106 0.000 0.965 18 H CA 0.320 56.396 56.048 0.048 0.000 1.184 18 H CB 0.900 30.678 29.762 0.026 0.000 1.443 18 H HN 0.281 nan 8.280 nan 0.000 0.462 19 L N 1.012 122.391 121.223 0.261 0.000 2.493 19 L HA 0.608 4.947 4.340 -0.000 0.000 0.265 19 L C -1.804 175.228 176.870 0.270 0.000 0.954 19 L CA -0.794 54.211 54.840 0.275 0.000 0.844 19 L CB 2.138 44.336 42.059 0.233 0.000 1.302 19 L HN -0.098 nan 8.230 nan 0.000 0.405 20 V N 3.344 123.467 119.914 0.348 0.000 2.962 20 V HA 1.014 5.134 4.120 -0.000 0.000 0.313 20 V C -0.540 175.712 176.094 0.264 0.000 1.099 20 V CA -0.003 62.524 62.300 0.377 0.000 0.971 20 V CB 2.063 34.215 31.823 0.547 0.000 1.028 20 V HN 0.957 nan 8.190 nan 0.000 0.430 21 A N 1.784 124.611 122.820 0.012 0.000 2.612 21 A HA 1.026 5.346 4.320 -0.000 0.000 0.293 21 A C -0.455 176.619 177.584 -0.851 0.000 1.075 21 A CA 0.019 51.727 52.037 -0.549 0.000 0.680 21 A CB 2.032 20.878 19.000 -0.257 0.000 1.279 21 A HN 1.685 nan 8.150 nan 0.000 0.411 22 G N -1.048 106.799 108.800 -1.589 0.000 2.559 22 G HA2 0.663 4.623 3.960 -0.000 0.000 0.291 22 G HA3 0.663 4.623 3.960 -0.000 0.000 0.291 22 G C -2.234 172.211 174.900 -0.758 0.000 1.424 22 G CA -0.327 44.240 45.100 -0.888 0.000 0.786 22 G HN 1.696 nan 8.290 nan 0.000 0.485 23 L N -0.068 121.011 121.223 -0.240 0.000 2.365 23 L HA 0.878 5.218 4.340 -0.000 0.000 0.273 23 L C -0.395 176.391 176.870 -0.141 0.000 1.000 23 L CA -0.371 54.356 54.840 -0.188 0.000 0.819 23 L CB 2.412 44.385 42.059 -0.143 0.000 1.284 23 L HN 0.482 nan 8.230 nan 0.000 0.418 24 T N 5.749 120.083 114.554 -0.367 0.000 2.991 24 T HA 0.405 4.755 4.350 -0.000 0.000 0.347 24 T C -2.649 171.659 174.700 -0.655 0.000 1.122 24 T CA -0.709 61.101 62.100 -0.483 0.000 1.062 24 T CB 1.092 69.558 68.868 -0.669 0.000 1.043 24 T HN 0.493 nan 8.240 nan 0.000 0.491 25 P HA 0.295 nan 4.420 nan 0.000 0.214 25 P C -0.036 176.833 177.300 -0.719 0.000 1.826 25 P CA -0.389 62.022 63.100 -1.149 0.000 0.977 25 P CB -0.377 30.656 31.700 -1.111 0.000 1.930 26 I N 1.206 121.547 120.570 -0.382 0.000 2.742 26 I HA -0.024 4.146 4.170 -0.000 0.000 0.287 26 I C 0.949 177.103 176.117 0.062 0.000 1.186 26 I CA 0.896 62.126 61.300 -0.116 0.000 1.417 26 I CB 0.127 38.132 38.000 0.008 0.000 1.377 26 I HN 0.116 nan 8.210 nan 0.000 0.556 27 E N 5.240 125.475 120.200 0.058 0.000 2.199 27 E HA 0.513 4.863 4.350 -0.000 0.000 0.269 27 E C -0.398 176.264 176.600 0.102 0.000 0.899 27 E CA -1.009 55.474 56.400 0.140 0.000 0.772 27 E CB 2.025 31.805 29.700 0.134 0.000 1.155 27 E HN 0.713 nan 8.360 nan 0.000 0.408 28 A N 3.163 126.049 122.820 0.110 0.000 2.584 28 A HA -0.099 4.220 4.320 -0.000 0.000 0.239 28 A C 0.483 178.114 177.584 0.079 0.000 1.043 28 A CA 1.004 53.094 52.037 0.088 0.000 0.756 28 A CB -0.590 18.456 19.000 0.077 0.000 0.963 28 A HN 1.057 nan 8.150 nan 0.000 0.511 29 N N -0.021 118.728 118.700 0.082 0.000 2.863 29 N HA -0.204 4.536 4.740 -0.000 0.000 0.245 29 N C 0.674 176.232 175.510 0.081 0.000 1.001 29 N CA 0.560 53.658 53.050 0.081 0.000 0.901 29 N CB -1.352 37.174 38.487 0.066 0.000 1.124 29 N HN 1.053 nan 8.380 nan 0.000 0.582 30 G N 0.226 109.074 108.800 0.079 0.000 2.543 30 G HA2 0.443 4.403 3.960 -0.000 0.000 0.290 30 G HA3 0.443 4.403 3.960 -0.000 0.000 0.290 30 G C 1.385 176.344 174.900 0.098 0.000 1.310 30 G CA -0.052 45.092 45.100 0.073 0.000 1.025 30 G HN 0.196 nan 8.290 nan 0.000 0.502 31 V N -1.346 118.625 119.914 0.096 0.000 2.392 31 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 31 V C 2.394 178.632 176.094 0.240 0.000 1.059 31 V CA 1.644 64.032 62.300 0.147 0.000 1.051 31 V CB -0.972 30.921 31.823 0.116 0.000 0.658 31 V HN 0.489 nan 8.190 nan 0.000 0.455 32 L N 0.191 121.471 121.223 0.096 0.000 2.591 32 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 32 L C 0.967 177.659 176.870 -0.296 0.000 1.133 32 L CA 0.319 55.086 54.840 -0.122 0.000 0.880 32 L CB -0.472 41.474 42.059 -0.189 0.000 1.033 32 L HN 0.250 nan 8.230 nan 0.000 0.450 33 D N 1.743 122.141 120.400 -0.002 0.000 2.541 33 D HA 0.160 4.799 4.640 -0.000 0.000 0.231 33 D C -0.507 175.892 176.300 0.164 0.000 1.163 33 D CA 0.176 54.193 54.000 0.028 0.000 1.077 33 D CB -0.404 40.452 40.800 0.093 0.000 1.110 33 D HN 0.169 nan 8.370 nan 0.000 0.499 34 F N -0.297 119.714 119.950 0.101 0.000 2.713 34 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 34 F C -1.357 174.530 175.800 0.145 0.000 1.141 34 F CA -1.570 56.525 58.000 0.158 0.000 0.939 34 F CB 0.617 39.697 39.000 0.134 0.000 1.325 34 F HN -0.227 nan 8.300 nan 0.000 0.453 35 F N 2.429 122.625 119.950 0.410 0.000 2.371 35 F HA 0.571 5.098 4.527 -0.000 0.000 0.329 35 F C 0.267 176.286 175.800 0.365 0.000 1.107 35 F CA -0.693 57.500 58.000 0.323 0.000 1.137 35 F CB 1.080 40.248 39.000 0.279 0.000 1.214 35 F HN 0.208 nan 8.300 nan 0.000 0.536 36 I N 2.111 122.890 120.570 0.349 0.000 2.412 36 I HA 0.230 4.400 4.170 -0.000 0.000 0.296 36 I C -0.755 175.345 176.117 -0.028 0.000 0.987 36 I CA -0.483 60.893 61.300 0.126 0.000 1.180 36 I CB 1.474 39.431 38.000 -0.072 0.000 1.340 36 I HN 0.440 nan 8.210 nan 0.000 0.455 37 D N 6.442 126.774 120.400 -0.112 0.000 2.593 37 D HA 0.380 5.020 4.640 -0.000 0.000 0.251 37 D C -0.701 175.456 176.300 -0.239 0.000 1.140 37 D CA -0.509 53.325 54.000 -0.276 0.000 0.855 37 D CB 1.531 42.115 40.800 -0.360 0.000 1.267 37 D HN 0.451 nan 8.370 nan 0.000 0.532 38 R N 4.513 124.871 120.500 -0.236 0.000 2.513 38 R HA 0.255 4.595 4.340 -0.000 0.000 0.283 38 R C -1.693 174.519 176.300 -0.148 0.000 1.535 38 R CA -1.272 54.695 56.100 -0.222 0.000 1.315 38 R CB 1.959 32.045 30.300 -0.357 0.000 1.163 38 R HN 0.253 nan 8.270 nan 0.000 0.573 39 P HA -0.123 nan 4.420 nan 0.000 0.228 39 P C 0.378 177.644 177.300 -0.056 0.000 1.151 39 P CA 1.125 64.174 63.100 -0.085 0.000 0.770 39 P CB 0.492 32.136 31.700 -0.094 0.000 0.786 40 L N -2.388 118.791 121.223 -0.074 0.000 3.184 40 L HA 0.358 4.698 4.340 -0.000 0.000 0.283 40 L C 1.271 178.103 176.870 -0.064 0.000 1.218 40 L CA -0.039 54.768 54.840 -0.055 0.000 1.028 40 L CB 0.126 42.150 42.059 -0.059 0.000 1.400 40 L HN 0.036 nan 8.230 nan 0.000 0.591 41 G N 1.606 110.345 108.800 -0.101 0.000 2.575 41 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 41 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 41 G C -0.371 174.387 174.900 -0.236 0.000 1.264 41 G CA 0.180 45.178 45.100 -0.169 0.000 0.935 41 G HN 0.118 nan 8.290 nan 0.000 0.568 42 M N -0.326 119.184 119.600 -0.150 0.000 2.658 42 M HA 0.656 5.135 4.480 -0.000 0.000 0.295 42 M C 1.482 177.819 176.300 0.061 0.000 1.248 42 M CA -0.261 55.005 55.300 -0.056 0.000 0.843 42 M CB 1.955 34.513 32.600 -0.071 0.000 1.749 42 M HN 0.977 nan 8.290 nan 0.000 0.464 43 K N 1.004 121.471 120.400 0.111 0.000 2.057 43 K HA 0.182 4.502 4.320 -0.000 0.000 0.206 43 K C 0.850 177.453 176.600 0.005 0.000 1.050 43 K CA 1.700 58.019 56.287 0.052 0.000 0.935 43 K CB -0.968 31.562 32.500 0.050 0.000 0.715 43 K HN 0.911 nan 8.250 nan 0.000 0.439 44 G N -1.661 107.148 108.800 0.014 0.000 2.557 44 G HA2 0.520 4.479 3.960 -0.000 0.000 0.302 44 G HA3 0.520 4.479 3.960 -0.000 0.000 0.302 44 G C -0.641 174.204 174.900 -0.092 0.000 1.311 44 G CA -0.615 44.327 45.100 -0.265 0.000 1.030 44 G HN 0.306 nan 8.290 nan 0.000 0.509 45 Y N -1.210 118.809 120.300 -0.469 0.000 2.316 45 Y HA 0.618 5.167 4.550 -0.000 0.000 0.324 45 Y C 0.618 176.490 175.900 -0.048 0.000 1.267 45 Y CA -0.343 57.521 58.100 -0.394 0.000 1.311 45 Y CB 1.421 39.279 38.460 -1.003 0.000 1.267 45 Y HN 0.137 nan 8.280 nan 0.000 0.516 46 I N 2.366 123.175 120.570 0.399 0.000 2.619 46 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 46 I C -1.661 174.810 176.117 0.589 0.000 1.100 46 I CA -0.851 60.802 61.300 0.588 0.000 1.043 46 I CB 1.935 40.260 38.000 0.541 0.000 1.239 46 I HN 0.262 nan 8.210 nan 0.000 0.420 47 L N 6.884 128.506 121.223 0.666 0.000 2.341 47 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 47 L C -0.524 176.749 176.870 0.672 0.000 1.005 47 L CA -0.362 54.842 54.840 0.606 0.000 0.818 47 L CB 1.548 43.971 42.059 0.607 0.000 1.259 47 L HN 0.479 nan 8.230 nan 0.000 0.418 48 N N 4.027 123.028 118.700 0.502 0.000 2.410 48 N HA 0.392 5.132 4.740 -0.000 0.000 0.287 48 N C -1.942 173.629 175.510 0.103 0.000 1.044 48 N CA -0.424 52.832 53.050 0.343 0.000 0.881 48 N CB 2.075 40.725 38.487 0.272 0.000 1.405 48 N HN 0.520 nan 8.380 nan 0.000 0.490 49 L N 2.948 124.062 121.223 -0.180 0.000 2.325 49 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 49 L C -0.479 176.342 176.870 -0.081 0.000 1.004 49 L CA -0.159 54.480 54.840 -0.335 0.000 0.823 49 L CB 1.506 42.944 42.059 -1.036 0.000 1.236 49 L HN 0.420 nan 8.230 nan 0.000 0.415 50 T N 6.548 121.150 114.554 0.080 0.000 2.794 50 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 50 T C 1.400 176.157 174.700 0.095 0.000 0.949 50 T CA 0.135 62.366 62.100 0.218 0.000 1.101 50 T CB 0.418 69.526 68.868 0.400 0.000 0.905 50 T HN 0.665 nan 8.240 nan 0.000 0.516 51 I N -0.058 120.567 120.570 0.091 0.000 4.187 51 I HA 0.468 4.637 4.170 -0.000 0.000 0.326 51 I C 0.467 176.612 176.117 0.046 0.000 1.302 51 I CA -0.297 61.033 61.300 0.050 0.000 1.196 51 I CB 0.404 38.428 38.000 0.039 0.000 1.095 51 I HN 0.274 nan 8.210 nan 0.000 0.411 52 R N 1.177 121.731 120.500 0.090 0.000 2.604 52 R HA 0.564 4.904 4.340 -0.000 0.000 0.270 52 R C -0.171 176.215 176.300 0.143 0.000 1.052 52 R CA -0.167 55.931 56.100 -0.004 0.000 0.902 52 R CB 2.001 32.109 30.300 -0.320 0.000 1.233 52 R HN 0.335 nan 8.270 nan 0.000 0.455 53 G N 1.609 110.467 108.800 0.097 0.000 2.542 53 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 53 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 53 G C -1.004 173.992 174.900 0.159 0.000 1.286 53 G CA -0.502 44.694 45.100 0.159 0.000 0.904 53 G HN 0.504 nan 8.290 nan 0.000 0.577 54 Q N -0.950 118.911 119.800 0.101 0.000 2.377 54 Q HA 0.596 4.936 4.340 -0.000 0.000 0.279 54 Q C -0.058 175.585 176.000 -0.594 0.000 1.049 54 Q CA -0.372 55.337 55.803 -0.156 0.000 0.825 54 Q CB 2.275 30.944 28.738 -0.115 0.000 1.401 54 Q HN 1.316 nan 8.270 nan 0.000 0.404 55 G N -0.116 108.086 108.800 -0.996 0.000 2.630 55 G HA2 0.656 4.616 3.960 -0.000 0.000 0.296 55 G HA3 0.656 4.616 3.960 -0.000 0.000 0.296 55 G C -1.713 172.750 174.900 -0.729 0.000 1.285 55 G CA -0.503 43.707 45.100 -1.482 0.000 0.958 55 G HN 0.343 nan 8.290 nan 0.000 0.479 56 V N 0.638 120.261 119.914 -0.486 0.000 2.483 56 V HA 0.613 4.733 4.120 -0.000 0.000 0.297 56 V C -0.858 175.284 176.094 0.079 0.000 1.027 56 V CA -0.590 61.629 62.300 -0.135 0.000 0.855 56 V CB 1.462 33.337 31.823 0.087 0.000 0.995 56 V HN 0.577 nan 8.190 nan 0.000 0.424 57 V N 7.526 127.563 119.914 0.206 0.000 2.394 57 V HA 0.546 4.665 4.120 -0.000 0.000 0.282 57 V C 0.123 176.497 176.094 0.467 0.000 1.031 57 V CA -0.616 61.962 62.300 0.464 0.000 0.881 57 V CB 1.303 33.490 31.823 0.606 0.000 0.982 57 V HN 0.888 nan 8.190 nan 0.000 0.451 58 K N 3.682 124.271 120.400 0.315 0.000 2.259 58 K HA 0.585 4.905 4.320 -0.000 0.000 0.249 58 K C -0.647 175.955 176.600 0.004 0.000 0.942 58 K CA -0.868 55.462 56.287 0.072 0.000 0.816 58 K CB 1.820 34.176 32.500 -0.240 0.000 1.155 58 K HN 0.602 nan 8.250 nan 0.000 0.428 59 N N 2.455 120.986 118.700 -0.281 0.000 2.812 59 N HA -0.003 4.737 4.740 -0.000 0.000 0.262 59 N C -1.547 173.770 175.510 -0.322 0.000 1.241 59 N CA -0.157 52.664 53.050 -0.382 0.000 0.854 59 N CB 0.949 38.872 38.487 -0.940 0.000 1.506 59 N HN 0.706 nan 8.380 nan 0.000 0.576 60 Q N 1.905 121.624 119.800 -0.135 0.000 2.443 60 Q HA -0.209 4.131 4.340 -0.000 0.000 0.362 60 Q C 0.902 176.843 176.000 -0.098 0.000 1.423 60 Q CA 1.295 57.040 55.803 -0.097 0.000 1.037 60 Q CB -1.391 27.290 28.738 -0.095 0.000 1.208 60 Q HN 1.069 nan 8.270 nan 0.000 0.334 61 G N 0.461 109.218 108.800 -0.071 0.000 2.220 61 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.269 61 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.269 61 G C 0.160 175.029 174.900 -0.052 0.000 0.977 61 G CA 0.824 45.891 45.100 -0.054 0.000 0.634 61 G HN 0.445 nan 8.290 nan 0.000 0.539 62 R N 0.491 120.935 120.500 -0.093 0.000 2.540 62 R HA 0.683 5.022 4.340 -0.000 0.000 0.287 62 R C -0.103 176.215 176.300 0.031 0.000 0.980 62 R CA -0.509 55.568 56.100 -0.039 0.000 0.966 62 R CB 1.234 31.480 30.300 -0.090 0.000 1.106 62 R HN 0.432 nan 8.270 nan 0.000 0.480 63 E N 1.235 121.531 120.200 0.160 0.000 2.392 63 E HA 0.457 4.807 4.350 -0.000 0.000 0.269 63 E C -1.591 175.220 176.600 0.353 0.000 0.924 63 E CA -0.854 55.679 56.400 0.222 0.000 0.784 63 E CB 2.547 32.303 29.700 0.093 0.000 1.292 63 E HN 0.263 nan 8.360 nan 0.000 0.447 64 F N 0.685 120.706 119.950 0.118 0.000 2.604 64 F HA 0.295 4.822 4.527 -0.000 0.000 0.316 64 F C -1.830 173.911 175.800 -0.099 0.000 1.136 64 F CA -0.706 57.281 58.000 -0.022 0.000 0.989 64 F CB 1.277 40.211 39.000 -0.110 0.000 1.258 64 F HN 0.197 nan 8.300 nan 0.000 0.451 65 V N 5.787 125.065 119.914 -1.061 0.000 2.334 65 V HA 0.204 4.324 4.120 -0.000 0.000 0.267 65 V C 0.006 175.479 176.094 -1.036 0.000 1.040 65 V CA -0.670 61.094 62.300 -0.893 0.000 0.866 65 V CB 0.279 31.680 31.823 -0.704 0.000 1.019 65 V HN 0.957 nan 8.190 nan 0.000 0.468 66 C N 5.245 124.172 119.300 -0.622 0.000 2.452 66 C HA 0.819 5.279 4.460 -0.000 0.000 0.379 66 C C 0.300 175.197 174.990 -0.155 0.000 1.275 66 C CA -1.176 57.700 59.018 -0.236 0.000 2.056 66 C CB -0.294 27.500 27.740 0.090 0.000 2.506 66 C HN 0.886 nan 8.230 nan 0.000 0.560 67 R N 1.888 122.368 120.500 -0.034 0.000 2.902 67 R HA 0.576 4.916 4.340 -0.000 0.000 0.258 67 R C -2.890 173.443 176.300 0.054 0.000 1.071 67 R CA -1.910 54.184 56.100 -0.009 0.000 1.024 67 R CB 0.653 30.928 30.300 -0.040 0.000 1.184 67 R HN 0.379 nan 8.270 nan 0.000 0.492 68 P HA -0.063 nan 4.420 nan 0.000 0.258 68 P C 0.358 177.661 177.300 0.006 0.000 1.172 68 P CA 1.513 64.638 63.100 0.041 0.000 0.762 68 P CB 0.371 32.085 31.700 0.023 0.000 0.764 69 G N 2.443 111.236 108.800 -0.012 0.000 2.213 69 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 69 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 69 G C -0.167 174.660 174.900 -0.121 0.000 0.992 69 G CA -0.440 44.623 45.100 -0.061 0.000 0.632 69 G HN 0.483 nan 8.290 nan 0.000 0.511 70 D N 0.903 121.272 120.400 -0.052 0.000 2.348 70 D HA 0.525 5.165 4.640 -0.000 0.000 0.253 70 D C 0.582 176.862 176.300 -0.033 0.000 1.161 70 D CA 0.326 54.293 54.000 -0.055 0.000 0.876 70 D CB 1.067 41.983 40.800 0.193 0.000 1.160 70 D HN 0.375 nan 8.370 nan 0.000 0.459 71 I N 2.977 123.485 120.570 -0.104 0.000 2.378 71 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 71 I C -0.067 176.201 176.117 0.252 0.000 0.992 71 I CA -0.656 60.707 61.300 0.105 0.000 1.154 71 I CB 1.266 39.405 38.000 0.231 0.000 1.315 71 I HN 0.062 nan 8.210 nan 0.000 0.448 72 L N 6.273 127.668 121.223 0.286 0.000 2.334 72 L HA 0.569 4.909 4.340 -0.000 0.000 0.272 72 L C -0.881 176.056 176.870 0.112 0.000 1.020 72 L CA -0.986 53.978 54.840 0.206 0.000 0.812 72 L CB 2.144 44.291 42.059 0.148 0.000 1.264 72 L HN 0.392 nan 8.230 nan 0.000 0.439 73 L N 2.302 123.438 121.223 -0.144 0.000 2.343 73 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 73 L C -1.429 175.256 176.870 -0.308 0.000 0.996 73 L CA 0.134 54.836 54.840 -0.231 0.000 0.831 73 L CB 1.152 42.826 42.059 -0.642 0.000 1.232 73 L HN 0.209 nan 8.230 nan 0.000 0.413 74 F N 7.405 127.361 119.950 0.010 0.000 2.325 74 F HA 0.557 5.084 4.527 -0.000 0.000 0.369 74 F C -1.963 173.813 175.800 -0.039 0.000 1.095 74 F CA -1.674 56.305 58.000 -0.036 0.000 1.082 74 F CB 1.105 39.952 39.000 -0.255 0.000 1.289 74 F HN 0.406 nan 8.300 nan 0.000 0.462 75 P HA 0.235 nan 4.420 nan 0.000 0.277 75 P C -2.751 174.370 177.300 -0.298 0.000 1.271 75 P CA -1.946 60.916 63.100 -0.398 0.000 0.795 75 P CB 0.297 31.828 31.700 -0.281 0.000 1.101 76 P HA 0.015 nan 4.420 nan 0.000 0.264 76 P C 1.098 178.351 177.300 -0.078 0.000 1.183 76 P CA 1.630 64.589 63.100 -0.234 0.000 0.763 76 P CB -0.382 31.160 31.700 -0.262 0.000 0.807 77 G N 1.464 110.259 108.800 -0.008 0.000 2.257 77 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 77 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 77 G C 0.400 175.345 174.900 0.076 0.000 0.984 77 G CA 0.425 45.535 45.100 0.016 0.000 0.626 77 G HN 0.619 nan 8.290 nan 0.000 0.540 78 E N 0.545 120.829 120.200 0.139 0.000 2.398 78 E HA 0.477 4.827 4.350 -0.000 0.000 0.263 78 E C 0.886 177.696 176.600 0.350 0.000 1.046 78 E CA -0.446 56.092 56.400 0.230 0.000 0.908 78 E CB 0.191 30.056 29.700 0.274 0.000 0.963 78 E HN 0.370 nan 8.360 nan 0.000 0.431 79 I N 4.266 125.024 120.570 0.314 0.000 2.529 79 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 79 I C 0.204 176.594 176.117 0.456 0.000 1.082 79 I CA 0.084 61.562 61.300 0.296 0.000 1.406 79 I CB 0.418 38.521 38.000 0.171 0.000 1.405 79 I HN 0.457 nan 8.210 nan 0.000 0.548 80 H N 5.602 124.675 119.070 0.005 0.000 2.481 80 H HA 0.379 4.935 4.556 -0.000 0.000 0.333 80 H C -0.929 174.264 175.328 -0.226 0.000 1.066 80 H CA -0.691 55.237 56.048 -0.199 0.000 1.209 80 H CB 1.405 30.887 29.762 -0.467 0.000 1.445 80 H HN 0.611 nan 8.280 nan 0.000 0.488 81 H N 3.957 122.928 119.070 -0.165 0.000 3.093 81 H HA 0.137 4.693 4.556 -0.000 0.000 0.311 81 H C -1.709 173.703 175.328 0.138 0.000 1.294 81 H CA -0.730 55.267 56.048 -0.085 0.000 1.628 81 H CB 0.529 30.321 29.762 0.050 0.000 1.874 81 H HN 0.641 nan 8.280 nan 0.000 0.574 82 Y N 1.636 122.222 120.300 0.476 0.000 2.625 82 Y HA 0.829 5.379 4.550 -0.000 0.000 0.338 82 Y C -0.355 175.601 175.900 0.095 0.000 1.123 82 Y CA -0.800 57.492 58.100 0.320 0.000 1.046 82 Y CB 1.303 39.921 38.460 0.263 0.000 1.299 82 Y HN 0.562 nan 8.280 nan 0.000 0.464 83 G N 0.383 109.045 108.800 -0.229 0.000 2.451 83 G HA2 0.408 4.368 3.960 -0.000 0.000 0.292 83 G HA3 0.408 4.368 3.960 -0.000 0.000 0.292 83 G C -1.956 172.524 174.900 -0.700 0.000 1.427 83 G CA -1.489 43.151 45.100 -0.766 0.000 0.792 83 G HN 0.851 nan 8.290 nan 0.000 0.498 84 R N -0.269 120.072 120.500 -0.265 0.000 2.638 84 R HA 0.092 4.432 4.340 -0.000 0.000 0.268 84 R C -0.161 176.058 176.300 -0.135 0.000 1.006 84 R CA -0.265 55.781 56.100 -0.090 0.000 1.088 84 R CB 0.082 30.442 30.300 0.100 0.000 0.950 84 R HN 0.683 nan 8.270 nan 0.000 0.419 85 H N 6.198 125.138 119.070 -0.218 0.000 2.803 85 H HA 0.113 4.669 4.556 -0.000 0.000 0.330 85 H C -1.571 173.753 175.328 -0.006 0.000 1.057 85 H CA -1.900 54.083 56.048 -0.108 0.000 1.458 85 H CB 1.340 31.005 29.762 -0.162 0.000 1.470 85 H HN 0.447 nan 8.280 nan 0.000 0.560 86 P HA -0.224 nan 4.420 nan 0.000 0.217 86 P C 0.334 177.477 177.300 -0.262 0.000 1.151 86 P CA 1.614 64.593 63.100 -0.202 0.000 0.849 86 P CB 0.370 31.977 31.700 -0.155 0.000 0.787 87 E N -0.508 119.380 120.200 -0.520 0.000 2.511 87 E HA 0.196 4.546 4.350 -0.000 0.000 0.196 87 E C 0.813 177.359 176.600 -0.089 0.000 1.066 87 E CA -0.227 56.023 56.400 -0.250 0.000 0.871 87 E CB -0.016 29.557 29.700 -0.212 0.000 0.863 87 E HN 0.255 nan 8.360 nan 0.000 0.520 88 A N 0.947 123.733 122.820 -0.058 0.000 2.306 88 A HA 0.324 4.644 4.320 -0.000 0.000 0.314 88 A C 0.791 178.403 177.584 0.047 0.000 1.164 88 A CA -0.519 51.541 52.037 0.039 0.000 0.822 88 A CB 0.897 19.953 19.000 0.093 0.000 1.130 88 A HN 0.040 nan 8.150 nan 0.000 0.496 89 R N 0.169 120.703 120.500 0.057 0.000 2.092 89 R HA -0.031 4.308 4.340 -0.000 0.000 0.231 89 R C 0.475 176.841 176.300 0.111 0.000 1.119 89 R CA 1.690 57.830 56.100 0.065 0.000 0.970 89 R CB 0.109 30.438 30.300 0.048 0.000 0.864 89 R HN 0.922 nan 8.270 nan 0.000 0.440 90 E N -1.581 118.711 120.200 0.153 0.000 2.425 90 E HA 0.067 4.417 4.350 -0.000 0.000 0.272 90 E C -1.565 175.266 176.600 0.384 0.000 1.061 90 E CA -0.817 55.740 56.400 0.262 0.000 0.877 90 E CB 0.764 30.666 29.700 0.336 0.000 1.590 90 E HN 0.012 nan 8.360 nan 0.000 0.462 91 W N 1.366 122.814 121.300 0.247 0.000 2.525 91 W HA 0.428 5.088 4.660 -0.000 0.000 0.294 91 W C -2.253 174.489 176.519 0.371 0.000 1.044 91 W CA -0.952 56.537 57.345 0.240 0.000 1.169 91 W CB 0.102 29.640 29.460 0.130 0.000 1.042 91 W HN 0.349 nan 8.180 nan 0.000 0.316 92 Y N 6.327 126.622 120.300 -0.007 0.000 2.365 92 Y HA 0.335 4.885 4.550 -0.000 0.000 0.340 92 Y C 0.998 176.730 175.900 -0.281 0.000 1.016 92 Y CA -0.329 57.658 58.100 -0.188 0.000 1.196 92 Y CB 0.411 38.825 38.460 -0.076 0.000 1.167 92 Y HN 0.365 nan 8.280 nan 0.000 0.509 93 H N 1.568 120.403 119.070 -0.393 0.000 2.806 93 H HA 0.536 5.092 4.556 -0.000 0.000 0.367 93 H C -1.497 173.739 175.328 -0.153 0.000 1.136 93 H CA -1.184 54.652 56.048 -0.352 0.000 1.178 93 H CB 1.492 30.832 29.762 -0.702 0.000 1.718 93 H HN 0.606 nan 8.280 nan 0.000 0.540 94 Q N 2.476 122.259 119.800 -0.028 0.000 2.282 94 Q HA 0.297 4.637 4.340 -0.000 0.000 0.260 94 Q C -0.658 175.508 176.000 0.277 0.000 0.964 94 Q CA -0.827 54.989 55.803 0.023 0.000 0.880 94 Q CB 2.397 31.173 28.738 0.062 0.000 1.286 94 Q HN 0.694 nan 8.270 nan 0.000 0.445 95 W N 0.941 122.410 121.300 0.281 0.000 2.962 95 W HA 0.783 5.443 4.660 -0.000 0.000 0.341 95 W C -1.684 175.061 176.519 0.376 0.000 1.155 95 W CA -1.179 56.388 57.345 0.371 0.000 1.165 95 W CB 0.630 30.233 29.460 0.239 0.000 1.435 95 W HN 0.421 nan 8.180 nan 0.000 0.546 96 V N 2.982 123.310 119.914 0.690 0.000 2.612 96 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 96 V C -2.017 174.585 176.094 0.846 0.000 1.059 96 V CA -0.601 62.003 62.300 0.507 0.000 0.886 96 V CB 1.758 33.670 31.823 0.149 0.000 1.007 96 V HN 0.526 nan 8.190 nan 0.000 0.426 97 Y N 8.783 129.499 120.300 0.694 0.000 2.330 97 Y HA 0.846 5.396 4.550 -0.000 0.000 0.336 97 Y C -0.648 175.598 175.900 0.577 0.000 1.036 97 Y CA -1.566 56.874 58.100 0.568 0.000 1.125 97 Y CB 1.493 40.224 38.460 0.452 0.000 1.194 97 Y HN 0.728 nan 8.280 nan 0.000 0.469 98 F N 1.194 121.121 119.950 -0.039 0.000 2.773 98 F HA 0.852 5.379 4.527 -0.000 0.000 0.314 98 F C -1.224 174.528 175.800 -0.080 0.000 1.160 98 F CA -1.520 56.448 58.000 -0.054 0.000 0.920 98 F CB 0.632 39.699 39.000 0.111 0.000 1.323 98 F HN 0.462 nan 8.300 nan 0.000 0.457 99 R N 1.615 122.157 120.500 0.069 0.000 2.310 99 R HA 0.791 5.131 4.340 -0.000 0.000 0.324 99 R C -3.174 173.138 176.300 0.019 0.000 0.955 99 R CA -1.891 54.197 56.100 -0.020 0.000 0.830 99 R CB -0.046 30.251 30.300 -0.005 0.000 1.154 99 R HN 0.682 nan 8.270 nan 0.000 0.458 100 P HA 0.191 nan 4.420 nan 0.000 0.272 100 P C -0.752 176.104 177.300 -0.739 0.000 1.230 100 P CA -0.426 62.463 63.100 -0.351 0.000 0.788 100 P CB 0.852 32.325 31.700 -0.378 0.000 0.949 101 R N 0.482 120.045 120.500 -1.562 0.000 2.582 101 R HA 0.305 4.645 4.340 -0.000 0.000 0.271 101 R C 1.719 177.493 176.300 -0.876 0.000 1.078 101 R CA -0.165 55.178 56.100 -1.262 0.000 1.127 101 R CB 0.216 29.445 30.300 -1.785 0.000 1.038 101 R HN 0.507 nan 8.270 nan 0.000 0.500 102 A N 2.214 124.761 122.820 -0.456 0.000 1.917 102 A HA -0.234 4.085 4.320 -0.000 0.000 0.219 102 A C 1.627 179.162 177.584 -0.081 0.000 1.182 102 A CA 1.715 53.669 52.037 -0.139 0.000 0.633 102 A CB -0.772 18.209 19.000 -0.031 0.000 0.819 102 A HN 0.864 nan 8.150 nan 0.000 0.448 103 Y N -4.422 115.791 120.300 -0.145 0.000 2.502 103 Y HA 0.166 4.716 4.550 -0.000 0.000 0.295 103 Y C 1.361 177.016 175.900 -0.409 0.000 1.193 103 Y CA -0.796 57.193 58.100 -0.186 0.000 1.295 103 Y CB -0.442 37.950 38.460 -0.113 0.000 1.059 103 Y HN 0.327 nan 8.280 nan 0.000 0.514 104 W N 0.304 121.180 121.300 -0.706 0.000 2.658 104 W HA 0.089 4.749 4.660 -0.000 0.000 0.263 104 W C 1.652 177.814 176.519 -0.595 0.000 1.274 104 W CA 0.529 57.438 57.345 -0.726 0.000 1.343 104 W CB -1.133 28.069 29.460 -0.429 0.000 1.106 104 W HN 0.348 nan 8.180 nan 0.000 0.615 105 H N 0.347 119.326 119.070 -0.153 0.000 2.394 105 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 105 H C 1.906 177.187 175.328 -0.078 0.000 1.113 105 H CA 2.109 58.108 56.048 -0.081 0.000 1.277 105 H CB -0.058 29.674 29.762 -0.051 0.000 1.370 105 H HN -0.081 nan 8.280 nan 0.000 0.506 106 E N -0.369 119.744 120.200 -0.145 0.000 2.265 106 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 106 E C 0.881 177.566 176.600 0.142 0.000 0.996 106 E CA 0.657 57.018 56.400 -0.065 0.000 0.832 106 E CB -0.086 29.519 29.700 -0.159 0.000 0.756 106 E HN 0.714 nan 8.360 nan 0.000 0.491 107 W N -0.338 121.053 121.300 0.151 0.000 3.239 107 W HA 0.297 4.957 4.660 -0.000 0.000 0.348 107 W C 1.075 177.724 176.519 0.217 0.000 1.183 107 W CA -0.316 57.113 57.345 0.140 0.000 1.819 107 W CB -0.437 29.056 29.460 0.055 0.000 1.091 107 W HN -0.038 nan 8.180 nan 0.000 0.629 108 L N 0.256 121.652 121.223 0.289 0.000 2.808 108 L HA 0.193 4.533 4.340 -0.000 0.000 0.246 108 L C 0.532 177.492 176.870 0.150 0.000 1.153 108 L CA 0.199 55.106 54.840 0.111 0.000 0.956 108 L CB -0.149 41.897 42.059 -0.022 0.000 1.270 108 L HN -0.107 nan 8.230 nan 0.000 0.528 109 N N 0.484 119.369 118.700 0.309 0.000 2.767 109 N HA 0.081 4.821 4.740 -0.000 0.000 0.238 109 N C -0.894 174.870 175.510 0.423 0.000 1.083 109 N CA -0.642 52.577 53.050 0.282 0.000 0.964 109 N CB 0.477 39.093 38.487 0.215 0.000 1.252 109 N HN 0.018 nan 8.380 nan 0.000 0.512 110 W N 2.459 123.801 121.300 0.069 0.000 2.415 110 W HA 0.420 5.080 4.660 -0.000 0.000 0.355 110 W C -1.992 174.548 176.519 0.035 0.000 1.161 110 W CA -2.315 55.050 57.345 0.032 0.000 1.315 110 W CB -0.504 28.969 29.460 0.022 0.000 1.261 110 W HN 0.360 nan 8.180 nan 0.000 0.636 111 P HA 0.121 nan 4.420 nan 0.000 0.276 111 P C -0.403 176.985 177.300 0.147 0.000 1.235 111 P CA -0.039 63.152 63.100 0.152 0.000 0.772 111 P CB 0.634 32.401 31.700 0.112 0.000 0.871 112 S N 2.198 117.936 115.700 0.064 0.000 2.585 112 S HA 0.334 4.804 4.470 -0.000 0.000 0.277 112 S C 1.191 175.688 174.600 -0.173 0.000 1.241 112 S CA -0.693 57.491 58.200 -0.027 0.000 1.041 112 S CB 0.572 63.778 63.200 0.009 0.000 0.987 112 S HN 0.483 nan 8.310 nan 0.000 0.512 113 I N -1.308 119.000 120.570 -0.437 0.000 3.226 113 I HA 0.362 4.532 4.170 -0.000 0.000 0.277 113 I C -0.337 175.497 176.117 -0.472 0.000 1.243 113 I CA -0.130 60.729 61.300 -0.734 0.000 1.459 113 I CB -0.417 36.709 38.000 -1.456 0.000 1.093 113 I HN 0.596 nan 8.210 nan 0.000 0.453 114 F N -1.218 118.649 119.950 -0.138 0.000 2.843 114 F HA 0.736 5.263 4.527 -0.000 0.000 0.323 114 F C 0.052 175.835 175.800 -0.029 0.000 1.142 114 F CA -1.520 56.442 58.000 -0.063 0.000 0.925 114 F CB -0.155 38.820 39.000 -0.041 0.000 1.277 114 F HN 0.121 nan 8.300 nan 0.000 0.446 115 A N 1.269 124.273 122.820 0.307 0.000 5.308 115 A HA -0.352 3.968 4.320 -0.000 0.000 0.321 115 A C 0.726 178.402 177.584 0.153 0.000 1.849 115 A CA 1.738 53.892 52.037 0.195 0.000 0.713 115 A CB -1.945 17.179 19.000 0.206 0.000 1.360 115 A HN 1.525 nan 8.150 nan 0.000 0.384 116 N N -0.690 118.096 118.700 0.144 0.000 2.433 116 N HA 0.259 4.999 4.740 -0.000 0.000 0.270 116 N C -0.777 174.762 175.510 0.048 0.000 1.354 116 N CA 0.528 53.631 53.050 0.089 0.000 0.889 116 N CB 0.281 38.814 38.487 0.076 0.000 1.285 116 N HN 0.623 nan 8.380 nan 0.000 0.503 117 T N 0.315 114.888 114.554 0.033 0.000 2.747 117 T HA 0.256 4.605 4.350 -0.000 0.000 0.301 117 T C 0.782 175.366 174.700 -0.194 0.000 0.952 117 T CA -0.422 61.574 62.100 -0.173 0.000 0.983 117 T CB 1.048 69.812 68.868 -0.174 0.000 0.930 117 T HN 0.246 nan 8.240 nan 0.000 0.494 118 G N 2.128 110.848 108.800 -0.133 0.000 2.664 118 G HA2 0.475 4.435 3.960 -0.000 0.000 0.242 118 G HA3 0.475 4.435 3.960 -0.000 0.000 0.242 118 G C -0.994 174.058 174.900 0.253 0.000 1.225 118 G CA -0.261 44.907 45.100 0.114 0.000 0.849 118 G HN 0.641 nan 8.290 nan 0.000 0.581 119 F N 0.793 120.913 119.950 0.284 0.000 2.604 119 F HA 0.607 5.134 4.527 -0.000 0.000 0.316 119 F C -2.013 173.905 175.800 0.198 0.000 1.136 119 F CA -1.361 56.742 58.000 0.171 0.000 0.989 119 F CB 2.028 40.940 39.000 -0.147 0.000 1.258 119 F HN 0.429 nan 8.300 nan 0.000 0.451 120 F N 7.189 126.549 119.950 -0.985 0.000 2.730 120 F HA 0.491 5.018 4.527 -0.000 0.000 0.335 120 F C -1.486 173.718 175.800 -0.994 0.000 1.212 120 F CA -0.760 56.639 58.000 -1.002 0.000 1.016 120 F CB 1.137 39.471 39.000 -1.110 0.000 1.290 120 F HN 0.594 nan 8.300 nan 0.000 0.495 121 R N 7.493 127.283 120.500 -1.183 0.000 2.275 121 R HA 0.547 4.887 4.340 -0.000 0.000 0.326 121 R C -2.736 173.003 176.300 -0.935 0.000 0.973 121 R CA -1.713 53.875 56.100 -0.854 0.000 0.854 121 R CB 1.051 31.166 30.300 -0.309 0.000 1.156 121 R HN 0.338 nan 8.270 nan 0.000 0.487 122 P HA 0.049 nan 4.420 nan 0.000 0.272 122 P C -0.880 176.258 177.300 -0.271 0.000 1.230 122 P CA -0.263 62.374 63.100 -0.771 0.000 0.788 122 P CB 0.601 32.009 31.700 -0.487 0.000 0.949 123 D N 0.158 120.485 120.400 -0.122 0.000 2.419 123 D HA -0.072 4.568 4.640 -0.000 0.000 0.236 123 D C 1.387 177.623 176.300 -0.107 0.000 1.165 123 D CA 0.257 54.160 54.000 -0.163 0.000 0.882 123 D CB 0.257 40.828 40.800 -0.382 0.000 1.201 123 D HN 0.462 nan 8.370 nan 0.000 0.443 124 E N 1.358 121.502 120.200 -0.093 0.000 2.130 124 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 124 E C 1.458 178.050 176.600 -0.014 0.000 0.998 124 E CA 1.372 57.744 56.400 -0.047 0.000 0.806 124 E CB 0.034 29.708 29.700 -0.043 0.000 0.738 124 E HN 0.494 nan 8.360 nan 0.000 0.459 125 A N -0.471 122.313 122.820 -0.060 0.000 2.119 125 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 125 A C 1.323 179.031 177.584 0.206 0.000 1.152 125 A CA 1.036 53.081 52.037 0.014 0.000 0.708 125 A CB -0.458 18.502 19.000 -0.066 0.000 0.805 125 A HN 0.435 nan 8.150 nan 0.000 0.460 126 H N -1.844 117.306 119.070 0.134 0.000 2.622 126 H HA 0.094 4.650 4.556 -0.000 0.000 0.269 126 H C 1.749 177.259 175.328 0.302 0.000 0.977 126 H CA -0.147 56.025 56.048 0.207 0.000 1.179 126 H CB 0.396 30.304 29.762 0.243 0.000 1.458 126 H HN 0.366 nan 8.280 nan 0.000 0.531 127 Q N 1.156 121.127 119.800 0.285 0.000 2.014 127 Q HA -0.124 4.216 4.340 -0.000 0.000 0.207 127 Q C -0.535 175.566 176.000 0.168 0.000 0.993 127 Q CA 1.522 57.433 55.803 0.180 0.000 0.850 127 Q CB -1.393 27.383 28.738 0.062 0.000 0.916 127 Q HN 0.539 nan 8.270 nan 0.000 0.417 128 P HA -0.181 nan 4.420 nan 0.000 0.215 128 P C 1.150 178.401 177.300 -0.083 0.000 1.153 128 P CA 1.552 64.628 63.100 -0.040 0.000 0.853 128 P CB -0.365 31.242 31.700 -0.155 0.000 0.788 129 H N -1.493 117.575 119.070 -0.003 0.000 2.321 129 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 129 H C 2.200 177.461 175.328 -0.112 0.000 1.087 129 H CA 1.133 57.114 56.048 -0.112 0.000 1.319 129 H CB -0.807 28.806 29.762 -0.248 0.000 1.379 129 H HN 0.127 nan 8.280 nan 0.000 0.501 130 F N 1.435 121.494 119.950 0.181 0.000 2.113 130 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 130 F C 2.865 178.770 175.800 0.175 0.000 1.103 130 F CA 0.920 59.021 58.000 0.168 0.000 1.248 130 F CB -0.432 38.665 39.000 0.161 0.000 0.999 130 F HN -0.015 nan 8.300 nan 0.000 0.475 131 S N -0.505 115.369 115.700 0.290 0.000 2.382 131 S HA -0.244 4.226 4.470 -0.000 0.000 0.228 131 S C 1.691 176.395 174.600 0.174 0.000 1.027 131 S CA 1.619 59.932 58.200 0.188 0.000 0.991 131 S CB -0.492 62.760 63.200 0.086 0.000 0.823 131 S HN 0.458 nan 8.310 nan 0.000 0.469 132 D N 1.175 121.639 120.400 0.107 0.000 2.117 132 D HA -0.022 4.618 4.640 -0.000 0.000 0.198 132 D C 1.858 178.207 176.300 0.083 0.000 0.982 132 D CA 0.724 54.759 54.000 0.059 0.000 0.828 132 D CB -0.256 40.533 40.800 -0.019 0.000 0.967 132 D HN 0.256 nan 8.370 nan 0.000 0.464 133 L N -0.645 120.635 121.223 0.095 0.000 2.141 133 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 133 L C 1.997 178.930 176.870 0.104 0.000 1.094 133 L CA 0.716 55.596 54.840 0.066 0.000 0.763 133 L CB -0.290 41.790 42.059 0.034 0.000 0.908 133 L HN 0.118 nan 8.230 nan 0.000 0.437 134 F N 0.363 120.362 119.950 0.081 0.000 2.171 134 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 134 F C 2.216 178.036 175.800 0.033 0.000 1.090 134 F CA 1.530 59.578 58.000 0.079 0.000 1.293 134 F CB -0.561 38.511 39.000 0.119 0.000 1.013 134 F HN 0.040 nan 8.300 nan 0.000 0.486 135 G N -0.808 108.151 108.800 0.264 0.000 2.421 135 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 135 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 135 G C 1.490 176.422 174.900 0.054 0.000 1.171 135 G CA 0.712 45.901 45.100 0.149 0.000 0.775 135 G HN 0.398 nan 8.290 nan 0.000 0.543 136 Q N -0.094 119.723 119.800 0.030 0.000 2.077 136 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 136 Q C 2.615 178.594 176.000 -0.034 0.000 0.989 136 Q CA 1.344 57.144 55.803 -0.005 0.000 0.853 136 Q CB -0.300 28.431 28.738 -0.012 0.000 0.907 136 Q HN 0.529 nan 8.270 nan 0.000 0.418 137 I N 0.509 121.031 120.570 -0.080 0.000 2.194 137 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 137 I C 2.136 178.188 176.117 -0.108 0.000 1.093 137 I CA 0.868 62.086 61.300 -0.137 0.000 1.355 137 I CB -0.392 37.426 38.000 -0.302 0.000 1.046 137 I HN 0.270 nan 8.210 nan 0.000 0.413 138 I N 1.028 121.546 120.570 -0.088 0.000 2.127 138 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 138 I C 2.158 178.245 176.117 -0.049 0.000 1.075 138 I CA 1.957 63.214 61.300 -0.072 0.000 1.334 138 I CB -1.614 36.373 38.000 -0.022 0.000 1.040 138 I HN 0.375 nan 8.210 nan 0.000 0.405 139 N N 0.727 119.412 118.700 -0.025 0.000 2.104 139 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 139 N C 1.874 177.379 175.510 -0.009 0.000 1.024 139 N CA 1.342 54.383 53.050 -0.015 0.000 0.853 139 N CB -0.122 38.361 38.487 -0.005 0.000 1.008 139 N HN 0.376 nan 8.380 nan 0.000 0.424 140 A N 0.749 123.564 122.820 -0.009 0.000 1.930 140 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 140 A C 2.333 179.927 177.584 0.017 0.000 1.176 140 A CA 1.388 53.429 52.037 0.007 0.000 0.632 140 A CB -0.942 18.062 19.000 0.007 0.000 0.819 140 A HN 0.369 nan 8.150 nan 0.000 0.445 141 G N -1.078 107.724 108.800 0.004 0.000 2.498 141 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.219 141 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.219 141 G C 1.405 176.333 174.900 0.046 0.000 1.119 141 G CA 0.900 46.019 45.100 0.031 0.000 0.766 141 G HN 0.626 nan 8.290 nan 0.000 0.552 142 Q N -0.324 119.485 119.800 0.016 0.000 2.281 142 Q HA 0.202 4.542 4.340 -0.000 0.000 0.215 142 Q C 1.464 177.465 176.000 0.000 0.000 0.867 142 Q CA -0.233 55.575 55.803 0.009 0.000 0.940 142 Q CB 1.002 29.733 28.738 -0.012 0.000 1.111 142 Q HN 0.349 nan 8.270 nan 0.000 0.513 143 G N 0.522 109.327 108.800 0.008 0.000 2.614 143 G HA2 0.157 4.117 3.960 -0.000 0.000 0.239 143 G HA3 0.157 4.117 3.960 -0.000 0.000 0.239 143 G C 0.560 175.460 174.900 0.000 0.000 1.240 143 G CA 0.492 45.595 45.100 0.005 0.000 0.842 143 G HN 0.336 nan 8.290 nan 0.000 0.584 144 E N 0.353 120.547 120.200 -0.011 0.000 2.460 144 E HA 0.359 4.709 4.350 -0.000 0.000 0.200 144 E C 1.450 178.033 176.600 -0.028 0.000 1.011 144 E CA 0.351 56.736 56.400 -0.025 0.000 0.912 144 E CB -0.204 29.475 29.700 -0.036 0.000 0.953 144 E HN 1.023 nan 8.360 nan 0.000 0.494 145 G N -0.051 108.741 108.800 -0.012 0.000 2.562 145 G HA2 0.105 4.065 3.960 -0.000 0.000 0.233 145 G HA3 0.105 4.065 3.960 -0.000 0.000 0.233 145 G C 0.787 175.651 174.900 -0.060 0.000 1.266 145 G CA 0.186 45.277 45.100 -0.015 0.000 0.852 145 G HN 0.380 nan 8.290 nan 0.000 0.581 146 R N 0.540 120.951 120.500 -0.149 0.000 2.152 146 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 146 R C 0.530 176.552 176.300 -0.463 0.000 1.117 146 R CA 1.314 57.197 56.100 -0.362 0.000 0.981 146 R CB -0.108 29.838 30.300 -0.589 0.000 0.870 146 R HN 0.674 nan 8.270 nan 0.000 0.451 147 Y N -1.115 119.198 120.300 0.021 0.000 2.660 147 Y HA 0.315 4.864 4.550 -0.000 0.000 0.254 147 Y C 1.674 177.588 175.900 0.023 0.000 1.176 147 Y CA -0.374 57.739 58.100 0.023 0.000 1.195 147 Y CB 0.778 39.248 38.460 0.016 0.000 1.190 147 Y HN -0.039 nan 8.280 nan 0.000 0.535 148 S N 0.131 115.900 115.700 0.115 0.000 2.368 148 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 148 S C 2.073 176.723 174.600 0.083 0.000 1.029 148 S CA 1.519 59.770 58.200 0.084 0.000 0.988 148 S CB 0.018 63.247 63.200 0.049 0.000 0.838 148 S HN 0.641 nan 8.310 nan 0.000 0.462 149 E N 0.822 121.076 120.200 0.090 0.000 2.077 149 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 149 E C 1.991 178.653 176.600 0.103 0.000 0.989 149 E CA 0.868 57.331 56.400 0.104 0.000 0.800 149 E CB -0.140 29.638 29.700 0.130 0.000 0.746 149 E HN 0.410 nan 8.360 nan 0.000 0.452 150 L N 0.506 121.799 121.223 0.116 0.000 2.083 150 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 150 L C 2.993 179.918 176.870 0.092 0.000 1.083 150 L CA 1.208 56.112 54.840 0.106 0.000 0.752 150 L CB -0.691 41.460 42.059 0.154 0.000 0.899 150 L HN 0.308 nan 8.230 nan 0.000 0.433 151 L N -1.107 120.172 121.223 0.093 0.000 2.093 151 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 151 L C 2.783 179.676 176.870 0.039 0.000 1.085 151 L CA 2.119 56.995 54.840 0.060 0.000 0.755 151 L CB -1.911 40.182 42.059 0.057 0.000 0.904 151 L HN 0.353 nan 8.230 nan 0.000 0.435 152 A N -0.399 122.446 122.820 0.042 0.000 1.902 152 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 152 A C 2.291 179.884 177.584 0.016 0.000 1.181 152 A CA 1.629 53.673 52.037 0.011 0.000 0.623 152 A CB -0.488 18.525 19.000 0.021 0.000 0.818 152 A HN 0.539 nan 8.150 nan 0.000 0.443 153 I N 0.543 121.160 120.570 0.079 0.000 2.286 153 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 153 I C 2.226 178.461 176.117 0.197 0.000 1.115 153 I CA 1.964 63.368 61.300 0.174 0.000 1.392 153 I CB -1.632 36.460 38.000 0.154 0.000 1.065 153 I HN 0.528 nan 8.210 nan 0.000 0.418 154 N N 1.291 120.061 118.700 0.117 0.000 2.106 154 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 154 N C 1.911 177.424 175.510 0.005 0.000 1.029 154 N CA 1.164 54.270 53.050 0.093 0.000 0.848 154 N CB -0.122 38.401 38.487 0.061 0.000 1.007 154 N HN 0.244 nan 8.380 nan 0.000 0.423 155 L N -0.197 121.008 121.223 -0.030 0.000 2.141 155 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 155 L C 2.164 178.941 176.870 -0.155 0.000 1.094 155 L CA 0.463 55.255 54.840 -0.081 0.000 0.763 155 L CB -0.505 41.510 42.059 -0.073 0.000 0.908 155 L HN 0.327 nan 8.230 nan 0.000 0.437 156 L N 0.365 121.465 121.223 -0.204 0.000 2.056 156 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 156 L C 2.409 178.960 176.870 -0.532 0.000 1.078 156 L CA 1.809 56.423 54.840 -0.376 0.000 0.749 156 L CB -0.657 41.134 42.059 -0.447 0.000 0.901 156 L HN 0.279 nan 8.230 nan 0.000 0.433 157 E N -1.122 118.769 120.200 -0.516 0.000 2.110 157 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 157 E C 2.157 178.542 176.600 -0.359 0.000 0.988 157 E CA 1.272 57.308 56.400 -0.607 0.000 0.804 157 E CB -0.160 29.484 29.700 -0.093 0.000 0.745 157 E HN 0.717 nan 8.360 nan 0.000 0.458 158 Q N 0.456 120.123 119.800 -0.222 0.000 2.050 158 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 158 Q C 2.458 178.355 176.000 -0.171 0.000 0.980 158 Q CA 1.399 57.094 55.803 -0.180 0.000 0.840 158 Q CB -0.136 28.526 28.738 -0.126 0.000 0.898 158 Q HN 0.420 nan 8.270 nan 0.000 0.424 159 L N 0.508 121.655 121.223 -0.127 0.000 2.013 159 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 159 L C 2.279 179.177 176.870 0.046 0.000 1.073 159 L CA 1.293 56.155 54.840 0.037 0.000 0.753 159 L CB -0.219 41.879 42.059 0.064 0.000 0.890 159 L HN 0.322 nan 8.230 nan 0.000 0.432 160 L N -0.932 120.212 121.223 -0.131 0.000 2.083 160 L HA -0.263 4.077 4.340 -0.000 0.000 0.209 160 L C 2.464 179.173 176.870 -0.269 0.000 1.083 160 L CA 1.220 55.987 54.840 -0.121 0.000 0.752 160 L CB -0.495 41.454 42.059 -0.184 0.000 0.899 160 L HN 0.338 nan 8.230 nan 0.000 0.433 161 L N -0.962 120.016 121.223 -0.409 0.000 2.093 161 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 161 L C 2.877 179.563 176.870 -0.306 0.000 1.085 161 L CA 0.682 55.207 54.840 -0.526 0.000 0.755 161 L CB -0.476 41.268 42.059 -0.525 0.000 0.904 161 L HN 0.233 nan 8.230 nan 0.000 0.435 162 R N 0.069 120.468 120.500 -0.169 0.000 2.096 162 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 162 R C 2.226 178.567 176.300 0.069 0.000 1.127 162 R CA 1.170 57.209 56.100 -0.102 0.000 0.968 162 R CB -0.622 29.566 30.300 -0.186 0.000 0.861 162 R HN 0.382 nan 8.270 nan 0.000 0.440 163 R N 0.220 120.767 120.500 0.078 0.000 2.075 163 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 163 R C 2.141 178.246 176.300 -0.326 0.000 1.126 163 R CA 1.235 57.182 56.100 -0.256 0.000 0.963 163 R CB -0.023 29.813 30.300 -0.774 0.000 0.858 163 R HN 0.008 nan 8.270 nan 0.000 0.435 164 M N 0.602 120.027 119.600 -0.292 0.000 2.086 164 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 164 M C 2.099 178.292 176.300 -0.178 0.000 1.067 164 M CA 1.611 56.762 55.300 -0.247 0.000 1.116 164 M CB -1.015 31.390 32.600 -0.325 0.000 1.348 164 M HN 0.126 nan 8.290 nan 0.000 0.407 165 E N 0.494 120.587 120.200 -0.178 0.000 2.085 165 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 165 E C 1.957 178.514 176.600 -0.071 0.000 0.994 165 E CA 1.874 58.198 56.400 -0.127 0.000 0.801 165 E CB -0.202 29.409 29.700 -0.148 0.000 0.743 165 E HN 0.406 nan 8.360 nan 0.000 0.453 166 A N 0.729 123.526 122.820 -0.038 0.000 1.877 166 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 166 A C 2.201 179.823 177.584 0.063 0.000 1.186 166 A CA 1.524 53.604 52.037 0.071 0.000 0.620 166 A CB -0.604 18.544 19.000 0.247 0.000 0.822 166 A HN 0.328 nan 8.150 nan 0.000 0.443 167 I N 0.593 121.146 120.570 -0.028 0.000 2.226 167 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 167 I C 2.281 178.385 176.117 -0.022 0.000 1.100 167 I CA 1.651 62.925 61.300 -0.042 0.000 1.374 167 I CB -1.633 36.284 38.000 -0.137 0.000 1.057 167 I HN 0.554 nan 8.210 nan 0.000 0.413 168 N N 1.304 119.982 118.700 -0.037 0.000 2.334 168 N HA -0.230 4.510 4.740 -0.000 0.000 0.187 168 N C 1.401 176.907 175.510 -0.006 0.000 1.016 168 N CA 1.547 54.583 53.050 -0.023 0.000 0.879 168 N CB 0.237 38.703 38.487 -0.036 0.000 0.965 168 N HN 0.650 nan 8.380 nan 0.000 0.438 169 E N -0.464 119.739 120.200 0.006 0.000 2.572 169 E HA 0.046 4.396 4.350 -0.000 0.000 0.220 169 E C 0.402 177.017 176.600 0.025 0.000 0.945 169 E CA -0.403 56.005 56.400 0.013 0.000 1.070 169 E CB 0.154 29.860 29.700 0.011 0.000 1.090 169 E HN 0.163 nan 8.360 nan 0.000 0.506 170 S N 0.280 116.002 115.700 0.036 0.000 2.634 170 S HA 0.454 4.924 4.470 -0.000 0.000 0.254 170 S C 0.634 175.244 174.600 0.017 0.000 1.299 170 S CA -0.137 58.083 58.200 0.034 0.000 0.974 170 S CB 0.631 63.858 63.200 0.046 0.000 1.001 170 S HN 0.397 nan 8.310 nan 0.000 0.584 171 L N -1.310 119.919 121.223 0.011 0.000 2.341 171 L HA 0.997 5.337 4.340 -0.000 0.000 0.267 171 L C 0.522 177.398 176.870 0.009 0.000 1.022 171 L CA -0.592 54.253 54.840 0.008 0.000 0.844 171 L CB -0.551 41.510 42.059 0.003 0.000 1.436 171 L HN 1.808 nan 8.230 nan 0.000 0.483 172 H N 0.000 119.075 119.070 0.008 0.000 2.539 172 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 172 H CA 0.000 56.054 56.048 0.010 0.000 1.023 172 H CB 0.000 29.769 29.762 0.012 0.000 1.292 172 H HN 0.000 nan 8.280 nan 0.000 0.496