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 2aac_1_A DATA FIRST_RESID 6 DATA SEQUENCE NDPLLPGYSF NAHLVAGLTP IEANGYLDFF IDRPLGMKGY ILNLTIRGQG DATA SEQUENCE VVKNQGREFV CRPGDILLFP PGEIHHYGRH PEAREWYHQW VYFRPRAYWH DATA SEQUENCE EWLNWPSIFA NTGFFRPDEA HQPHFSDLFG QIINAGQGEG RYSELLAINL DATA SEQUENCE LEQLLLRRME AIN 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.662 175.510 0.254 0.000 1.280 6 N CA 0.000 53.135 53.050 0.142 0.000 0.885 6 N CB 0.000 38.546 38.487 0.098 0.000 1.341 7 D N 1.358 121.873 120.400 0.191 0.000 2.313 7 D HA 0.372 5.013 4.640 0.001 0.000 0.239 7 D C -1.384 174.925 176.300 0.015 0.000 1.142 7 D CA -1.922 52.148 54.000 0.118 0.000 0.847 7 D CB 1.776 42.654 40.800 0.131 0.000 1.082 7 D HN 0.354 nan 8.370 nan 0.000 0.480 8 P HA -0.064 nan 4.420 nan 0.000 0.230 8 P C 1.410 178.618 177.300 -0.153 0.000 1.158 8 P CA 0.452 63.097 63.100 -0.757 0.000 0.769 8 P CB 0.390 31.605 31.700 -0.809 0.000 0.807 9 L N -1.599 119.640 121.223 0.028 0.000 2.552 9 L HA 0.078 4.419 4.340 0.001 0.000 0.227 9 L C 1.169 178.149 176.870 0.184 0.000 1.146 9 L CA 0.429 55.319 54.840 0.084 0.000 0.858 9 L CB -0.365 41.762 42.059 0.113 0.000 0.969 9 L HN -0.042 nan 8.230 nan 0.000 0.451 10 L N -0.556 120.779 121.223 0.187 0.000 2.346 10 L HA 0.458 4.798 4.340 0.001 0.000 0.274 10 L C -2.201 174.739 176.870 0.117 0.000 1.007 10 L CA -2.122 52.850 54.840 0.219 0.000 0.818 10 L CB 1.451 43.612 42.059 0.169 0.000 1.284 10 L HN -0.264 nan 8.230 nan 0.000 0.424 11 P HA 0.059 nan 4.420 nan 0.000 0.267 11 P C 0.735 178.044 177.300 0.016 0.000 1.195 11 P CA 0.757 63.861 63.100 0.005 0.000 0.773 11 P CB 0.538 32.166 31.700 -0.120 0.000 0.837 12 G N 0.238 109.058 108.800 0.034 0.000 2.195 12 G HA2 -0.281 3.679 3.960 0.001 0.000 0.246 12 G HA3 -0.281 3.679 3.960 0.001 0.000 0.246 12 G C -0.104 174.794 174.900 -0.003 0.000 0.984 12 G CA -0.149 44.955 45.100 0.007 0.000 0.633 12 G HN 0.614 nan 8.290 nan 0.000 0.525 13 Y N 2.691 122.911 120.300 -0.133 0.000 2.442 13 Y HA 0.533 5.084 4.550 0.001 0.000 0.330 13 Y C 0.596 176.243 175.900 -0.421 0.000 1.129 13 Y CA 0.197 58.120 58.100 -0.295 0.000 1.365 13 Y CB 0.880 39.087 38.460 -0.421 0.000 1.233 13 Y HN 0.107 nan 8.280 nan 0.000 0.529 14 S N 7.545 122.763 115.700 -0.804 0.000 2.405 14 S HA 0.247 4.717 4.470 0.001 0.000 0.291 14 S C -0.684 173.528 174.600 -0.646 0.000 1.137 14 S CA -0.394 57.480 58.200 -0.543 0.000 1.061 14 S CB -0.572 62.406 63.200 -0.369 0.000 1.001 14 S HN 0.499 nan 8.310 nan 0.000 0.507 15 F N 2.550 122.423 119.950 -0.129 0.000 2.370 15 F HA 0.634 5.162 4.527 0.001 0.000 0.319 15 F C 1.209 177.001 175.800 -0.013 0.000 1.129 15 F CA 0.150 58.086 58.000 -0.106 0.000 1.109 15 F CB 0.612 39.318 39.000 -0.490 0.000 1.262 15 F HN 0.679 nan 8.300 nan 0.000 0.534 16 N N -0.501 118.405 118.700 0.344 0.000 3.710 16 N HA 0.549 5.290 4.740 0.001 0.000 0.336 16 N C 0.454 176.166 175.510 0.336 0.000 1.321 16 N CA -0.058 53.154 53.050 0.270 0.000 0.636 16 N CB -0.201 38.374 38.487 0.147 0.000 3.379 16 N HN 0.609 nan 8.380 nan 0.000 0.492 17 A N -0.629 122.269 122.820 0.130 0.000 2.123 17 A HA 0.203 4.523 4.320 0.001 0.000 0.214 17 A C 0.405 178.002 177.584 0.022 0.000 1.152 17 A CA 0.556 52.607 52.037 0.024 0.000 0.728 17 A CB -0.625 18.302 19.000 -0.122 0.000 0.814 17 A HN 0.719 nan 8.150 nan 0.000 0.464 18 H N -0.360 118.860 119.070 0.250 0.000 2.582 18 H HA 0.274 4.831 4.556 0.001 0.000 0.345 18 H C -0.033 175.523 175.328 0.380 0.000 1.104 18 H CA -0.404 55.794 56.048 0.250 0.000 1.390 18 H CB 1.085 30.968 29.762 0.202 0.000 1.461 18 H HN 0.355 nan 8.280 nan 0.000 0.551 19 L N 3.368 124.860 121.223 0.448 0.000 2.453 19 L HA 0.204 4.545 4.340 0.001 0.000 0.272 19 L C -0.823 176.333 176.870 0.478 0.000 1.182 19 L CA -0.265 54.846 54.840 0.452 0.000 0.858 19 L CB 0.310 42.561 42.059 0.321 0.000 1.120 19 L HN 0.228 nan 8.230 nan 0.000 0.474 20 V N 4.394 124.666 119.914 0.596 0.000 2.709 20 V HA 0.881 5.001 4.120 0.001 0.000 0.308 20 V C -0.224 176.109 176.094 0.399 0.000 1.062 20 V CA -0.222 62.388 62.300 0.517 0.000 0.901 20 V CB 1.398 33.659 31.823 0.730 0.000 1.003 20 V HN 1.000 nan 8.190 nan 0.000 0.425 21 A N 2.254 125.064 122.820 -0.016 0.000 2.515 21 A HA 1.083 5.404 4.320 0.001 0.000 0.296 21 A C -0.158 176.824 177.584 -1.004 0.000 1.094 21 A CA -0.076 51.661 52.037 -0.499 0.000 0.718 21 A CB 2.238 21.105 19.000 -0.222 0.000 1.307 21 A HN 1.729 nan 8.150 nan 0.000 0.408 22 G N -1.089 106.705 108.800 -1.677 0.000 2.430 22 G HA2 0.610 4.571 3.960 0.001 0.000 0.300 22 G HA3 0.610 4.571 3.960 0.001 0.000 0.300 22 G C -2.266 172.060 174.900 -0.956 0.000 1.330 22 G CA -0.284 44.148 45.100 -1.114 0.000 0.813 22 G HN 1.683 nan 8.290 nan 0.000 0.487 23 L N 0.227 121.232 121.223 -0.363 0.000 2.333 23 L HA 0.826 5.167 4.340 0.001 0.000 0.280 23 L C -0.271 176.516 176.870 -0.138 0.000 1.004 23 L CA -0.319 54.380 54.840 -0.234 0.000 0.820 23 L CB 2.204 44.154 42.059 -0.182 0.000 1.247 23 L HN 0.446 nan 8.230 nan 0.000 0.416 24 T N 6.841 121.209 114.554 -0.309 0.000 2.947 24 T HA 0.407 4.757 4.350 0.001 0.000 0.337 24 T C -2.614 171.656 174.700 -0.715 0.000 1.139 24 T CA -0.849 60.953 62.100 -0.496 0.000 0.992 24 T CB 0.766 69.170 68.868 -0.774 0.000 1.043 24 T HN 0.473 nan 8.240 nan 0.000 0.498 25 P HA 0.314 nan 4.420 nan 0.000 0.232 25 P C -0.200 176.630 177.300 -0.782 0.000 1.814 25 P CA -0.411 61.879 63.100 -1.349 0.000 1.085 25 P CB -0.308 30.535 31.700 -1.428 0.000 1.901 26 I N 2.374 122.705 120.570 -0.397 0.000 2.587 26 I HA 0.088 4.258 4.170 0.001 0.000 0.284 26 I C 1.021 177.199 176.117 0.102 0.000 1.134 26 I CA 0.496 61.708 61.300 -0.147 0.000 1.410 26 I CB 0.358 38.337 38.000 -0.036 0.000 1.392 26 I HN 0.111 nan 8.210 nan 0.000 0.545 27 E N 5.323 125.557 120.200 0.056 0.000 2.199 27 E HA 0.480 4.831 4.350 0.001 0.000 0.269 27 E C -0.490 176.167 176.600 0.095 0.000 0.899 27 E CA -0.893 55.590 56.400 0.138 0.000 0.772 27 E CB 2.212 31.994 29.700 0.137 0.000 1.155 27 E HN 0.664 nan 8.360 nan 0.000 0.408 28 A N 3.434 126.319 122.820 0.108 0.000 2.546 28 A HA -0.010 4.311 4.320 0.001 0.000 0.243 28 A C 0.854 178.493 177.584 0.092 0.000 1.063 28 A CA 0.242 52.337 52.037 0.096 0.000 0.757 28 A CB -0.256 18.799 19.000 0.091 0.000 0.991 28 A HN 0.876 nan 8.150 nan 0.000 0.503 29 N N 0.116 118.873 118.700 0.095 0.000 2.863 29 N HA -0.183 4.557 4.740 0.001 0.000 0.245 29 N C 0.673 176.253 175.510 0.116 0.000 1.001 29 N CA 1.341 54.452 53.050 0.102 0.000 0.901 29 N CB -1.501 37.040 38.487 0.090 0.000 1.124 29 N HN 1.062 nan 8.380 nan 0.000 0.582 30 G N 0.139 109.004 108.800 0.109 0.000 2.563 30 G HA2 0.319 4.280 3.960 0.001 0.000 0.283 30 G HA3 0.319 4.280 3.960 0.001 0.000 0.283 30 G C 0.832 175.835 174.900 0.172 0.000 1.309 30 G CA 0.137 45.325 45.100 0.145 0.000 1.022 30 G HN 0.326 nan 8.290 nan 0.000 0.501 31 Y N -1.685 118.668 120.300 0.090 0.000 2.574 31 Y HA 0.220 4.770 4.550 0.001 0.000 0.294 31 Y C 1.560 177.588 175.900 0.214 0.000 1.142 31 Y CA 0.669 58.854 58.100 0.140 0.000 1.314 31 Y CB -0.205 38.321 38.460 0.110 0.000 0.991 31 Y HN 0.111 nan 8.280 nan 0.000 0.555 32 L N 0.369 121.325 121.223 -0.445 0.000 2.728 32 L HA 0.182 4.523 4.340 0.001 0.000 0.238 32 L C 0.233 176.743 176.870 -0.599 0.000 1.143 32 L CA 0.030 54.503 54.840 -0.612 0.000 0.937 32 L CB 0.065 41.653 42.059 -0.786 0.000 1.225 32 L HN -0.017 nan 8.230 nan 0.000 0.507 33 D N 1.753 122.043 120.400 -0.183 0.000 2.688 33 D HA 0.151 4.791 4.640 0.001 0.000 0.228 33 D C -0.482 175.873 176.300 0.092 0.000 1.116 33 D CA 0.041 54.002 54.000 -0.065 0.000 1.023 33 D CB -0.313 40.521 40.800 0.057 0.000 1.100 33 D HN 0.135 nan 8.370 nan 0.000 0.487 34 F N -1.218 118.796 119.950 0.106 0.000 2.685 34 F HA 0.601 5.128 4.527 0.001 0.000 0.315 34 F C -1.194 174.731 175.800 0.207 0.000 1.126 34 F CA -1.721 56.397 58.000 0.196 0.000 0.950 34 F CB 0.500 39.583 39.000 0.137 0.000 1.360 34 F HN -0.291 nan 8.300 nan 0.000 0.469 35 F N 1.911 122.061 119.950 0.333 0.000 2.385 35 F HA 0.548 5.075 4.527 0.001 0.000 0.336 35 F C 0.137 176.102 175.800 0.276 0.000 1.100 35 F CA -0.721 57.417 58.000 0.230 0.000 1.116 35 F CB 1.118 40.241 39.000 0.206 0.000 1.166 35 F HN 0.222 nan 8.300 nan 0.000 0.511 36 I N 2.655 123.322 120.570 0.162 0.000 2.496 36 I HA 0.090 4.260 4.170 0.001 0.000 0.285 36 I C -0.140 175.983 176.117 0.011 0.000 1.080 36 I CA 0.312 61.592 61.300 -0.035 0.000 1.404 36 I CB 0.275 37.962 38.000 -0.521 0.000 1.403 36 I HN 0.365 nan 8.210 nan 0.000 0.539 37 D N 6.526 126.933 120.400 0.011 0.000 2.363 37 D HA 0.287 4.928 4.640 0.001 0.000 0.258 37 D C -0.649 175.595 176.300 -0.093 0.000 1.259 37 D CA -0.606 53.368 54.000 -0.044 0.000 0.921 37 D CB 0.417 41.195 40.800 -0.037 0.000 1.201 37 D HN 0.363 nan 8.370 nan 0.000 0.524 38 R N 3.815 124.263 120.500 -0.086 0.000 2.587 38 R HA 0.268 4.609 4.340 0.001 0.000 0.283 38 R C -1.741 174.551 176.300 -0.013 0.000 1.472 38 R CA -1.379 54.678 56.100 -0.072 0.000 1.578 38 R CB 1.473 31.683 30.300 -0.150 0.000 1.130 38 R HN 0.224 nan 8.270 nan 0.000 0.602 39 P HA -0.144 nan 4.420 nan 0.000 0.225 39 P C 0.588 177.886 177.300 -0.004 0.000 1.148 39 P CA 1.080 64.153 63.100 -0.044 0.000 0.779 39 P CB 0.450 32.092 31.700 -0.098 0.000 0.780 40 L N -1.674 119.549 121.223 -0.000 0.000 2.769 40 L HA 0.350 4.691 4.340 0.001 0.000 0.240 40 L C 1.262 178.153 176.870 0.035 0.000 1.163 40 L CA 0.053 54.899 54.840 0.011 0.000 0.962 40 L CB -0.311 41.745 42.059 -0.005 0.000 1.258 40 L HN 0.084 nan 8.230 nan 0.000 0.513 41 G N 0.860 109.706 108.800 0.077 0.000 2.645 41 G HA2 -0.259 3.701 3.960 0.001 0.000 0.239 41 G HA3 -0.259 3.701 3.960 0.001 0.000 0.239 41 G C -0.520 174.395 174.900 0.026 0.000 1.331 41 G CA -0.221 44.964 45.100 0.143 0.000 0.890 41 G HN 0.067 nan 8.290 nan 0.000 0.572 42 M N -0.543 119.076 119.600 0.033 0.000 2.691 42 M HA 0.666 5.147 4.480 0.001 0.000 0.293 42 M C 1.499 177.819 176.300 0.034 0.000 1.259 42 M CA -0.242 55.057 55.300 -0.002 0.000 0.827 42 M CB 1.859 34.436 32.600 -0.039 0.000 1.753 42 M HN 1.035 nan 8.290 nan 0.000 0.465 43 K N 0.677 121.127 120.400 0.082 0.000 2.116 43 K HA 0.281 4.601 4.320 0.001 0.000 0.203 43 K C 0.805 177.394 176.600 -0.017 0.000 1.052 43 K CA 1.461 57.776 56.287 0.046 0.000 0.952 43 K CB -0.707 31.848 32.500 0.091 0.000 0.729 43 K HN 0.884 nan 8.250 nan 0.000 0.446 44 G N -1.493 107.315 108.800 0.014 0.000 2.557 44 G HA2 0.532 4.493 3.960 0.001 0.000 0.302 44 G HA3 0.532 4.493 3.960 0.001 0.000 0.302 44 G C -0.742 173.928 174.900 -0.382 0.000 1.311 44 G CA -0.598 44.308 45.100 -0.323 0.000 1.030 44 G HN 0.278 nan 8.290 nan 0.000 0.509 45 Y N -1.225 118.616 120.300 -0.764 0.000 2.403 45 Y HA 0.641 5.192 4.550 0.001 0.000 0.323 45 Y C 0.613 176.235 175.900 -0.464 0.000 1.226 45 Y CA -0.441 57.245 58.100 -0.691 0.000 1.235 45 Y CB 1.693 39.343 38.460 -1.349 0.000 1.248 45 Y HN 0.115 nan 8.280 nan 0.000 0.489 46 I N 2.809 123.515 120.570 0.227 0.000 2.569 46 I HA 0.302 4.473 4.170 0.001 0.000 0.290 46 I C -1.287 175.202 176.117 0.621 0.000 1.088 46 I CA -0.662 60.944 61.300 0.510 0.000 1.047 46 I CB 1.998 40.338 38.000 0.566 0.000 1.237 46 I HN 0.317 nan 8.210 nan 0.000 0.421 47 L N 5.934 127.585 121.223 0.713 0.000 2.317 47 L HA 0.511 4.852 4.340 0.001 0.000 0.281 47 L C -0.451 176.860 176.870 0.736 0.000 1.024 47 L CA -0.494 54.725 54.840 0.632 0.000 0.810 47 L CB 1.761 44.169 42.059 0.581 0.000 1.240 47 L HN 0.553 nan 8.230 nan 0.000 0.427 48 N N 3.906 122.942 118.700 0.559 0.000 2.352 48 N HA 0.391 5.132 4.740 0.001 0.000 0.291 48 N C -1.898 173.679 175.510 0.112 0.000 1.040 48 N CA -0.493 52.790 53.050 0.388 0.000 0.864 48 N CB 2.362 41.048 38.487 0.331 0.000 1.440 48 N HN 0.405 nan 8.380 nan 0.000 0.483 49 L N 2.834 123.900 121.223 -0.261 0.000 2.349 49 L HA 0.530 4.871 4.340 0.001 0.000 0.278 49 L C -0.487 176.311 176.870 -0.121 0.000 0.996 49 L CA -0.177 54.428 54.840 -0.392 0.000 0.825 49 L CB 1.565 42.955 42.059 -1.114 0.000 1.243 49 L HN 0.437 nan 8.230 nan 0.000 0.412 50 T N 6.497 121.101 114.554 0.084 0.000 2.794 50 T HA 0.319 4.670 4.350 0.001 0.000 0.296 50 T C 1.336 176.097 174.700 0.103 0.000 0.949 50 T CA 0.251 62.494 62.100 0.238 0.000 1.101 50 T CB 0.374 69.519 68.868 0.461 0.000 0.905 50 T HN 0.669 nan 8.240 nan 0.000 0.516 51 I N 0.015 120.640 120.570 0.091 0.000 4.323 51 I HA 0.528 4.698 4.170 0.001 0.000 0.328 51 I C 0.566 176.713 176.117 0.050 0.000 1.310 51 I CA -0.326 61.005 61.300 0.052 0.000 1.186 51 I CB 0.498 38.516 38.000 0.031 0.000 1.130 51 I HN 0.261 nan 8.210 nan 0.000 0.411 52 R N 0.774 121.329 120.500 0.092 0.000 2.629 52 R HA 0.557 4.897 4.340 0.001 0.000 0.266 52 R C -0.068 176.308 176.300 0.126 0.000 1.051 52 R CA -0.021 56.077 56.100 -0.003 0.000 0.895 52 R CB 2.015 32.143 30.300 -0.288 0.000 1.246 52 R HN 0.353 nan 8.270 nan 0.000 0.459 53 G N 1.464 110.306 108.800 0.069 0.000 2.569 53 G HA2 -0.283 3.677 3.960 0.001 0.000 0.259 53 G HA3 -0.283 3.677 3.960 0.001 0.000 0.259 53 G C -0.985 174.010 174.900 0.157 0.000 1.263 53 G CA -0.314 44.863 45.100 0.128 0.000 0.928 53 G HN 0.487 nan 8.290 nan 0.000 0.572 54 Q N -0.704 119.170 119.800 0.124 0.000 2.345 54 Q HA 0.582 4.923 4.340 0.001 0.000 0.275 54 Q C -0.067 175.679 176.000 -0.424 0.000 1.063 54 Q CA -0.320 55.420 55.803 -0.104 0.000 0.819 54 Q CB 2.296 30.927 28.738 -0.177 0.000 1.356 54 Q HN 1.209 nan 8.270 nan 0.000 0.418 55 G N 0.113 108.326 108.800 -0.979 0.000 2.473 55 G HA2 0.608 4.568 3.960 0.001 0.000 0.321 55 G HA3 0.608 4.568 3.960 0.001 0.000 0.321 55 G C -1.554 172.942 174.900 -0.673 0.000 1.200 55 G CA -0.458 43.681 45.100 -1.602 0.000 0.963 55 G HN 0.321 nan 8.290 nan 0.000 0.483 56 V N 1.225 120.850 119.914 -0.481 0.000 2.487 56 V HA 0.620 4.740 4.120 0.001 0.000 0.298 56 V C -0.783 175.321 176.094 0.016 0.000 1.028 56 V CA -0.564 61.687 62.300 -0.082 0.000 0.860 56 V CB 1.553 33.382 31.823 0.011 0.000 0.991 56 V HN 0.527 nan 8.190 nan 0.000 0.427 57 V N 7.687 127.733 119.914 0.219 0.000 2.370 57 V HA 0.527 4.648 4.120 0.001 0.000 0.283 57 V C 0.061 176.456 176.094 0.502 0.000 1.023 57 V CA -0.731 61.843 62.300 0.456 0.000 0.857 57 V CB 1.395 33.565 31.823 0.579 0.000 0.985 57 V HN 0.866 nan 8.190 nan 0.000 0.443 58 K N 3.740 124.336 120.400 0.327 0.000 2.156 58 K HA 0.557 4.878 4.320 0.001 0.000 0.254 58 K C -0.541 176.027 176.600 -0.054 0.000 0.950 58 K CA -0.800 55.543 56.287 0.094 0.000 0.849 58 K CB 1.602 34.033 32.500 -0.115 0.000 1.100 58 K HN 0.586 nan 8.250 nan 0.000 0.434 59 N N 2.574 121.040 118.700 -0.389 0.000 2.699 59 N HA -0.027 4.714 4.740 0.001 0.000 0.271 59 N C -1.249 174.046 175.510 -0.359 0.000 1.216 59 N CA -0.063 52.674 53.050 -0.523 0.000 0.844 59 N CB 0.836 38.534 38.487 -1.315 0.000 1.462 59 N HN 0.543 nan 8.380 nan 0.000 0.555 60 Q N 1.849 121.561 119.800 -0.147 0.000 2.443 60 Q HA -0.213 4.128 4.340 0.001 0.000 0.337 60 Q C 0.921 176.873 176.000 -0.080 0.000 1.401 60 Q CA 1.579 57.328 55.803 -0.091 0.000 0.943 60 Q CB -1.805 26.880 28.738 -0.087 0.000 1.177 60 Q HN 1.135 nan 8.270 nan 0.000 0.394 61 G N -0.659 108.106 108.800 -0.058 0.000 2.284 61 G HA2 -0.361 3.600 3.960 0.001 0.000 0.247 61 G HA3 -0.361 3.600 3.960 0.001 0.000 0.247 61 G C 0.330 175.212 174.900 -0.030 0.000 1.012 61 G CA 0.414 45.492 45.100 -0.036 0.000 0.618 61 G HN 0.427 nan 8.290 nan 0.000 0.521 62 R N 1.017 121.478 120.500 -0.066 0.000 2.531 62 R HA 0.643 4.983 4.340 0.001 0.000 0.273 62 R C -0.126 176.220 176.300 0.077 0.000 1.070 62 R CA 0.001 56.109 56.100 0.012 0.000 1.112 62 R CB 0.703 31.017 30.300 0.024 0.000 1.049 62 R HN 0.453 nan 8.270 nan 0.000 0.508 63 E N 1.160 121.493 120.200 0.222 0.000 2.314 63 E HA 0.308 4.658 4.350 0.001 0.000 0.272 63 E C -1.666 175.169 176.600 0.391 0.000 0.884 63 E CA -0.702 55.863 56.400 0.275 0.000 0.753 63 E CB 2.406 32.185 29.700 0.133 0.000 1.213 63 E HN 0.296 nan 8.360 nan 0.000 0.432 64 F N 1.955 122.054 119.950 0.249 0.000 2.547 64 F HA 0.412 4.940 4.527 0.001 0.000 0.316 64 F C -1.423 174.396 175.800 0.033 0.000 1.121 64 F CA -0.770 57.276 58.000 0.077 0.000 0.911 64 F CB 1.272 40.227 39.000 -0.074 0.000 1.179 64 F HN 0.189 nan 8.300 nan 0.000 0.443 65 V N 5.596 125.019 119.914 -0.820 0.000 2.364 65 V HA 0.250 4.370 4.120 0.001 0.000 0.272 65 V C -0.113 175.518 176.094 -0.772 0.000 1.036 65 V CA -0.749 61.206 62.300 -0.575 0.000 0.880 65 V CB 0.531 32.057 31.823 -0.494 0.000 0.991 65 V HN 0.983 nan 8.190 nan 0.000 0.460 66 C N 3.753 122.857 119.300 -0.327 0.000 2.350 66 C HA 1.014 5.474 4.460 0.001 0.000 0.348 66 C C 0.360 175.317 174.990 -0.055 0.000 1.260 66 C CA -0.692 58.315 59.018 -0.019 0.000 1.966 66 C CB 0.282 28.172 27.740 0.251 0.000 2.380 66 C HN 1.075 nan 8.230 nan 0.000 0.535 67 R N 1.822 122.347 120.500 0.043 0.000 2.919 67 R HA 0.935 5.276 4.340 0.001 0.000 0.260 67 R C -3.301 173.057 176.300 0.096 0.000 1.067 67 R CA -1.808 54.312 56.100 0.034 0.000 1.003 67 R CB -0.725 29.557 30.300 -0.029 0.000 1.192 67 R HN 0.653 nan 8.270 nan 0.000 0.488 68 P HA 0.124 nan 4.420 nan 0.000 0.261 68 P C 0.852 178.166 177.300 0.023 0.000 1.173 68 P CA 2.354 65.491 63.100 0.062 0.000 0.760 68 P CB 0.830 32.550 31.700 0.034 0.000 0.783 69 G N 2.166 110.967 108.800 0.001 0.000 2.232 69 G HA2 -0.180 3.780 3.960 0.001 0.000 0.226 69 G HA3 -0.180 3.780 3.960 0.001 0.000 0.226 69 G C -0.114 174.716 174.900 -0.117 0.000 0.996 69 G CA -0.366 44.702 45.100 -0.053 0.000 0.626 69 G HN 0.498 nan 8.290 nan 0.000 0.509 70 D N 0.912 121.287 120.400 -0.042 0.000 2.351 70 D HA 0.551 5.192 4.640 0.001 0.000 0.251 70 D C 0.637 176.875 176.300 -0.104 0.000 1.137 70 D CA 0.325 54.269 54.000 -0.093 0.000 0.879 70 D CB 1.028 41.961 40.800 0.221 0.000 1.181 70 D HN 0.395 nan 8.370 nan 0.000 0.448 71 I N 2.730 123.148 120.570 -0.254 0.000 2.406 71 I HA 0.300 4.470 4.170 0.001 0.000 0.290 71 I C -0.258 175.924 176.117 0.108 0.000 0.999 71 I CA -0.714 60.600 61.300 0.024 0.000 1.124 71 I CB 1.298 39.425 38.000 0.212 0.000 1.289 71 I HN 0.035 nan 8.210 nan 0.000 0.441 72 L N 6.287 127.627 121.223 0.196 0.000 2.334 72 L HA 0.591 4.931 4.340 0.001 0.000 0.273 72 L C -0.913 175.966 176.870 0.016 0.000 1.013 72 L CA -0.898 53.989 54.840 0.077 0.000 0.816 72 L CB 2.206 44.274 42.059 0.014 0.000 1.278 72 L HN 0.399 nan 8.230 nan 0.000 0.431 73 L N 2.310 123.362 121.223 -0.285 0.000 2.349 73 L HA 0.553 4.894 4.340 0.001 0.000 0.278 73 L C -1.476 175.139 176.870 -0.425 0.000 0.996 73 L CA 0.152 54.767 54.840 -0.375 0.000 0.825 73 L CB 1.235 42.717 42.059 -0.962 0.000 1.243 73 L HN 0.236 nan 8.230 nan 0.000 0.412 74 F N 6.627 126.540 119.950 -0.060 0.000 2.325 74 F HA 0.567 5.094 4.527 0.001 0.000 0.369 74 F C -2.079 173.637 175.800 -0.139 0.000 1.095 74 F CA -1.928 56.004 58.000 -0.114 0.000 1.082 74 F CB 1.016 39.864 39.000 -0.254 0.000 1.289 74 F HN 0.404 nan 8.300 nan 0.000 0.462 75 P HA 0.188 nan 4.420 nan 0.000 0.274 75 P C -2.592 174.451 177.300 -0.428 0.000 1.256 75 P CA -1.432 61.360 63.100 -0.513 0.000 0.795 75 P CB 0.192 31.698 31.700 -0.324 0.000 1.038 76 P HA 0.009 nan 4.420 nan 0.000 0.264 76 P C 0.972 178.189 177.300 -0.138 0.000 1.183 76 P CA 1.584 64.490 63.100 -0.325 0.000 0.763 76 P CB -0.119 31.373 31.700 -0.348 0.000 0.807 77 G N 1.409 110.191 108.800 -0.031 0.000 2.234 77 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 77 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 77 G C 0.345 175.278 174.900 0.055 0.000 0.987 77 G CA 0.143 45.248 45.100 0.008 0.000 0.625 77 G HN 0.599 nan 8.290 nan 0.000 0.532 78 E N 0.735 120.981 120.200 0.076 0.000 2.384 78 E HA 0.486 4.836 4.350 0.001 0.000 0.266 78 E C 1.052 177.780 176.600 0.214 0.000 1.012 78 E CA -0.497 55.978 56.400 0.124 0.000 0.901 78 E CB 0.174 29.945 29.700 0.119 0.000 0.967 78 E HN 0.374 nan 8.360 nan 0.000 0.435 79 I N 4.599 125.282 120.570 0.188 0.000 2.710 79 I HA -0.061 4.110 4.170 0.001 0.000 0.286 79 I C 0.376 176.654 176.117 0.267 0.000 1.181 79 I CA 0.635 62.056 61.300 0.201 0.000 1.430 79 I CB 0.283 38.364 38.000 0.135 0.000 1.367 79 I HN 0.403 nan 8.210 nan 0.000 0.577 80 H N 6.302 125.435 119.070 0.105 0.000 2.638 80 H HA 0.304 4.861 4.556 0.001 0.000 0.303 80 H C -0.916 174.352 175.328 -0.100 0.000 1.034 80 H CA -0.403 55.621 56.048 -0.040 0.000 1.225 80 H CB 0.843 30.429 29.762 -0.294 0.000 1.394 80 H HN 0.609 nan 8.280 nan 0.000 0.477 81 H N 4.782 123.860 119.070 0.014 0.000 2.974 81 H HA 0.183 4.739 4.556 0.001 0.000 0.285 81 H C -1.577 173.907 175.328 0.259 0.000 1.227 81 H CA -0.732 55.346 56.048 0.049 0.000 1.569 81 H CB 0.575 30.405 29.762 0.114 0.000 1.648 81 H HN 0.622 nan 8.280 nan 0.000 0.521 82 Y N 1.553 122.072 120.300 0.364 0.000 2.609 82 Y HA 0.757 5.308 4.550 0.001 0.000 0.336 82 Y C -0.487 175.229 175.900 -0.307 0.000 1.129 82 Y CA -0.725 57.438 58.100 0.104 0.000 1.040 82 Y CB 1.205 39.743 38.460 0.131 0.000 1.310 82 Y HN 0.549 nan 8.280 nan 0.000 0.460 83 G N 0.538 108.910 108.800 -0.713 0.000 2.548 83 G HA2 0.419 4.379 3.960 0.001 0.000 0.301 83 G HA3 0.419 4.379 3.960 0.001 0.000 0.301 83 G C -1.950 172.563 174.900 -0.645 0.000 1.349 83 G CA -1.540 42.945 45.100 -1.025 0.000 0.792 83 G HN 0.847 nan 8.290 nan 0.000 0.481 84 R N -0.062 120.308 120.500 -0.217 0.000 2.538 84 R HA 0.093 4.434 4.340 0.001 0.000 0.282 84 R C -0.091 176.150 176.300 -0.099 0.000 1.009 84 R CA -0.220 55.882 56.100 0.003 0.000 1.063 84 R CB -0.086 30.293 30.300 0.131 0.000 0.945 84 R HN 0.693 nan 8.270 nan 0.000 0.414 85 H N 6.229 125.195 119.070 -0.172 0.000 2.886 85 H HA 0.059 4.615 4.556 0.001 0.000 0.329 85 H C -1.394 173.936 175.328 0.002 0.000 1.044 85 H CA -1.051 54.937 56.048 -0.099 0.000 1.456 85 H CB 1.279 30.951 29.762 -0.149 0.000 1.464 85 H HN 0.486 nan 8.280 nan 0.000 0.573 86 P HA -0.181 nan 4.420 nan 0.000 0.223 86 P C 0.209 177.556 177.300 0.077 0.000 1.144 86 P CA 1.360 64.445 63.100 -0.025 0.000 0.783 86 P CB 0.340 31.989 31.700 -0.085 0.000 0.771 87 E N -0.727 119.617 120.200 0.240 0.000 2.479 87 E HA 0.243 4.594 4.350 0.001 0.000 0.193 87 E C 0.657 177.344 176.600 0.144 0.000 1.049 87 E CA -0.313 56.216 56.400 0.215 0.000 0.870 87 E CB 0.214 30.070 29.700 0.261 0.000 0.944 87 E HN 0.211 nan 8.360 nan 0.000 0.492 88 A N 0.454 123.368 122.820 0.157 0.000 2.324 88 A HA 0.615 4.936 4.320 0.001 0.000 0.330 88 A C 1.131 178.776 177.584 0.102 0.000 1.165 88 A CA -0.158 51.941 52.037 0.103 0.000 0.813 88 A CB 0.897 19.961 19.000 0.107 0.000 1.197 88 A HN 0.239 nan 8.150 nan 0.000 0.484 89 R N 0.901 121.449 120.500 0.081 0.000 2.193 89 R HA 0.196 4.536 4.340 0.001 0.000 0.213 89 R C 0.598 176.966 176.300 0.115 0.000 1.055 89 R CA 1.811 57.960 56.100 0.082 0.000 0.995 89 R CB -0.792 29.541 30.300 0.055 0.000 0.893 89 R HN 0.978 nan 8.270 nan 0.000 0.459 90 E N -3.881 116.404 120.200 0.142 0.000 2.437 90 E HA 0.388 4.739 4.350 0.001 0.000 0.280 90 E C -1.759 175.049 176.600 0.347 0.000 1.044 90 E CA -1.048 55.488 56.400 0.227 0.000 0.826 90 E CB 0.819 30.625 29.700 0.177 0.000 1.358 90 E HN 0.148 nan 8.360 nan 0.000 0.459 91 W N 2.357 123.784 121.300 0.212 0.000 2.642 91 W HA 0.411 5.072 4.660 0.002 0.000 0.304 91 W C -2.339 174.403 176.519 0.371 0.000 1.023 91 W CA -0.990 56.487 57.345 0.219 0.000 1.290 91 W CB 0.569 30.112 29.460 0.138 0.000 1.190 91 W HN 0.437 nan 8.180 nan 0.000 0.374 92 Y N 6.414 126.666 120.300 -0.079 0.000 2.341 92 Y HA 0.354 4.905 4.550 0.001 0.000 0.340 92 Y C 0.860 176.539 175.900 -0.368 0.000 0.997 92 Y CA -0.543 57.407 58.100 -0.250 0.000 1.149 92 Y CB 0.628 39.022 38.460 -0.109 0.000 1.171 92 Y HN 0.391 nan 8.280 nan 0.000 0.494 93 H N 1.689 120.486 119.070 -0.455 0.000 2.806 93 H HA 0.520 5.077 4.556 0.001 0.000 0.367 93 H C -1.372 173.877 175.328 -0.132 0.000 1.136 93 H CA -1.116 54.697 56.048 -0.393 0.000 1.178 93 H CB 1.482 30.784 29.762 -0.766 0.000 1.718 93 H HN 0.595 nan 8.280 nan 0.000 0.540 94 Q N 2.073 121.841 119.800 -0.053 0.000 2.214 94 Q HA 0.355 4.696 4.340 0.001 0.000 0.251 94 Q C -0.712 175.431 176.000 0.238 0.000 0.936 94 Q CA -0.727 55.047 55.803 -0.048 0.000 0.894 94 Q CB 2.106 30.801 28.738 -0.071 0.000 1.252 94 Q HN 0.734 nan 8.270 nan 0.000 0.448 95 W N 0.040 121.556 121.300 0.359 0.000 3.137 95 W HA 0.676 5.336 4.660 0.001 0.000 0.324 95 W C -2.065 174.726 176.519 0.453 0.000 1.253 95 W CA -0.955 56.672 57.345 0.470 0.000 1.183 95 W CB 0.422 30.085 29.460 0.338 0.000 1.424 95 W HN 0.464 nan 8.180 nan 0.000 0.566 96 V N 2.837 123.189 119.914 0.730 0.000 2.612 96 V HA 0.441 4.562 4.120 0.001 0.000 0.301 96 V C -1.926 174.651 176.094 0.805 0.000 1.059 96 V CA -0.652 61.975 62.300 0.546 0.000 0.886 96 V CB 1.842 33.773 31.823 0.180 0.000 1.007 96 V HN 0.539 nan 8.190 nan 0.000 0.426 97 Y N 9.089 129.802 120.300 0.689 0.000 2.326 97 Y HA 0.796 5.346 4.550 0.001 0.000 0.337 97 Y C -0.786 175.451 175.900 0.563 0.000 1.023 97 Y CA -0.837 57.573 58.100 0.518 0.000 1.143 97 Y CB 1.294 39.969 38.460 0.358 0.000 1.183 97 Y HN 0.732 nan 8.280 nan 0.000 0.485 98 F N 4.074 123.823 119.950 -0.335 0.000 2.713 98 F HA 0.710 5.238 4.527 0.001 0.000 0.311 98 F C -1.905 173.784 175.800 -0.184 0.000 1.141 98 F CA -1.523 56.379 58.000 -0.164 0.000 0.939 98 F CB 1.162 40.202 39.000 0.067 0.000 1.325 98 F HN 0.184 nan 8.300 nan 0.000 0.453 99 R N 2.335 122.847 120.500 0.020 0.000 2.387 99 R HA 0.509 4.850 4.340 0.001 0.000 0.314 99 R C -2.834 173.453 176.300 -0.021 0.000 0.958 99 R CA -2.110 53.954 56.100 -0.060 0.000 0.846 99 R CB 1.381 31.643 30.300 -0.064 0.000 1.147 99 R HN 0.531 nan 8.270 nan 0.000 0.447 100 P HA 0.247 nan 4.420 nan 0.000 0.276 100 P C -0.450 176.325 177.300 -0.873 0.000 1.244 100 P CA -0.504 62.328 63.100 -0.446 0.000 0.801 100 P CB 1.143 32.723 31.700 -0.200 0.000 1.006 101 R N 0.660 120.075 120.500 -1.809 0.000 2.539 101 R HA 0.283 4.624 4.340 0.001 0.000 0.275 101 R C 1.697 177.408 176.300 -0.982 0.000 1.077 101 R CA -0.126 55.158 56.100 -1.361 0.000 1.097 101 R CB 0.285 29.527 30.300 -1.763 0.000 1.018 101 R HN 0.520 nan 8.270 nan 0.000 0.483 102 A N 2.709 125.208 122.820 -0.536 0.000 1.927 102 A HA -0.248 4.072 4.320 0.001 0.000 0.220 102 A C 1.703 179.139 177.584 -0.248 0.000 1.185 102 A CA 1.820 53.687 52.037 -0.283 0.000 0.639 102 A CB -0.815 18.117 19.000 -0.113 0.000 0.820 102 A HN 0.886 nan 8.150 nan 0.000 0.451 103 Y N -4.343 115.815 120.300 -0.238 0.000 2.578 103 Y HA 0.098 4.649 4.550 0.001 0.000 0.297 103 Y C 1.422 176.984 175.900 -0.564 0.000 1.176 103 Y CA -0.479 57.452 58.100 -0.282 0.000 1.315 103 Y CB -0.462 37.901 38.460 -0.162 0.000 1.031 103 Y HN 0.331 nan 8.280 nan 0.000 0.524 104 W N 0.931 121.712 121.300 -0.866 0.000 2.905 104 W HA 0.059 4.720 4.660 0.001 0.000 0.251 104 W C 2.675 178.825 176.519 -0.614 0.000 1.305 104 W CA 0.826 57.646 57.345 -0.874 0.000 1.465 104 W CB -1.421 27.792 29.460 -0.413 0.000 1.122 104 W HN 0.567 nan 8.180 nan 0.000 0.659 105 H N 0.079 119.012 119.070 -0.229 0.000 2.325 105 H HA -0.178 4.379 4.556 0.001 0.000 0.293 105 H C 1.874 177.152 175.328 -0.083 0.000 1.106 105 H CA 3.329 59.311 56.048 -0.110 0.000 1.247 105 H CB -0.945 28.770 29.762 -0.078 0.000 1.359 105 H HN 0.317 nan 8.280 nan 0.000 0.488 106 E N -0.249 119.821 120.200 -0.217 0.000 2.478 106 E HA -0.024 4.326 4.350 0.001 0.000 0.198 106 E C 1.527 178.252 176.600 0.209 0.000 1.046 106 E CA 0.905 57.283 56.400 -0.037 0.000 0.870 106 E CB -0.489 29.199 29.700 -0.021 0.000 0.818 106 E HN 1.007 nan 8.360 nan 0.000 0.527 107 W N -1.192 120.189 121.300 0.134 0.000 3.127 107 W HA 0.447 5.108 4.660 0.001 0.000 0.344 107 W C 1.007 177.681 176.519 0.258 0.000 1.151 107 W CA -0.584 56.837 57.345 0.127 0.000 1.765 107 W CB -0.262 29.219 29.460 0.035 0.000 1.085 107 W HN 0.209 nan 8.180 nan 0.000 0.596 108 L N 0.541 121.974 121.223 0.351 0.000 3.014 108 L HA 0.217 4.558 4.340 0.001 0.000 0.263 108 L C 0.646 177.654 176.870 0.229 0.000 1.207 108 L CA 0.175 55.148 54.840 0.220 0.000 1.017 108 L CB -0.092 42.013 42.059 0.076 0.000 1.360 108 L HN -0.106 nan 8.230 nan 0.000 0.560 109 N N 0.505 119.430 118.700 0.375 0.000 2.801 109 N HA 0.091 4.831 4.740 0.001 0.000 0.235 109 N C -1.247 174.530 175.510 0.445 0.000 1.069 109 N CA -0.576 52.656 53.050 0.302 0.000 0.946 109 N CB 0.493 39.099 38.487 0.198 0.000 1.212 109 N HN 0.016 nan 8.380 nan 0.000 0.509 110 W N 2.485 123.812 121.300 0.045 0.000 2.509 110 W HA 0.463 5.124 4.660 0.001 0.000 0.351 110 W C -1.976 174.554 176.519 0.019 0.000 1.107 110 W CA -2.287 55.070 57.345 0.020 0.000 1.264 110 W CB -0.447 29.022 29.460 0.015 0.000 1.312 110 W HN 0.373 nan 8.180 nan 0.000 0.608 111 P HA 0.159 nan 4.420 nan 0.000 0.271 111 P C -0.595 176.779 177.300 0.124 0.000 1.216 111 P CA 0.069 63.248 63.100 0.132 0.000 0.776 111 P CB 0.665 32.424 31.700 0.098 0.000 0.881 112 S N 1.569 117.293 115.700 0.040 0.000 2.565 112 S HA 0.297 4.767 4.470 0.001 0.000 0.290 112 S C 1.525 176.017 174.600 -0.179 0.000 1.150 112 S CA -0.663 57.510 58.200 -0.045 0.000 1.058 112 S CB 0.734 63.925 63.200 -0.014 0.000 1.032 112 S HN 0.452 nan 8.310 nan 0.000 0.510 113 I N -0.986 119.331 120.570 -0.420 0.000 2.716 113 I HA 0.270 4.440 4.170 0.001 0.000 0.259 113 I C -0.351 175.451 176.117 -0.524 0.000 1.172 113 I CA 0.487 61.361 61.300 -0.711 0.000 1.478 113 I CB -0.164 37.002 38.000 -1.391 0.000 1.104 113 I HN 0.497 nan 8.210 nan 0.000 0.439 114 F N -1.282 118.607 119.950 -0.102 0.000 2.769 114 F HA 0.786 5.313 4.527 0.001 0.000 0.313 114 F C 0.218 175.998 175.800 -0.033 0.000 1.146 114 F CA -1.580 56.395 58.000 -0.041 0.000 0.934 114 F CB 0.063 39.060 39.000 -0.006 0.000 1.283 114 F HN 0.092 nan 8.300 nan 0.000 0.443 115 A N 1.170 124.146 122.820 0.260 0.000 5.318 115 A HA -0.360 3.961 4.320 0.001 0.000 0.329 115 A C 0.744 178.390 177.584 0.104 0.000 1.789 115 A CA 1.787 53.914 52.037 0.150 0.000 0.711 115 A CB -1.898 17.191 19.000 0.148 0.000 1.398 115 A HN 1.400 nan 8.150 nan 0.000 0.392 116 N N -0.360 118.389 118.700 0.082 0.000 2.497 116 N HA 0.260 5.001 4.740 0.001 0.000 0.284 116 N C -0.856 174.638 175.510 -0.028 0.000 1.459 116 N CA 0.532 53.600 53.050 0.030 0.000 0.899 116 N CB 0.255 38.753 38.487 0.018 0.000 1.316 116 N HN 0.617 nan 8.380 nan 0.000 0.500 117 T N 0.236 114.761 114.554 -0.047 0.000 2.747 117 T HA 0.278 4.628 4.350 0.001 0.000 0.301 117 T C 0.727 175.270 174.700 -0.260 0.000 0.952 117 T CA -0.418 61.527 62.100 -0.259 0.000 0.983 117 T CB 1.101 69.824 68.868 -0.242 0.000 0.930 117 T HN 0.250 nan 8.240 nan 0.000 0.494 118 G N 2.092 110.771 108.800 -0.202 0.000 2.569 118 G HA2 0.516 4.477 3.960 0.001 0.000 0.249 118 G HA3 0.516 4.477 3.960 0.001 0.000 0.249 118 G C -1.103 173.922 174.900 0.207 0.000 1.216 118 G CA -0.317 44.827 45.100 0.072 0.000 0.845 118 G HN 0.617 nan 8.290 nan 0.000 0.568 119 F N 1.210 121.300 119.950 0.234 0.000 2.581 119 F HA 0.674 5.202 4.527 0.001 0.000 0.311 119 F C -1.893 174.027 175.800 0.200 0.000 1.113 119 F CA -1.536 56.542 58.000 0.130 0.000 0.935 119 F CB 2.146 41.029 39.000 -0.194 0.000 1.232 119 F HN 0.400 nan 8.300 nan 0.000 0.445 120 F N 6.992 126.453 119.950 -0.815 0.000 2.585 120 F HA 0.537 5.065 4.527 0.001 0.000 0.319 120 F C -1.446 173.753 175.800 -1.002 0.000 1.165 120 F CA -0.820 56.652 58.000 -0.881 0.000 0.949 120 F CB 1.281 39.629 39.000 -1.087 0.000 1.218 120 F HN 0.591 nan 8.300 nan 0.000 0.453 121 R N 7.439 127.182 120.500 -1.263 0.000 2.320 121 R HA 0.532 4.873 4.340 0.001 0.000 0.319 121 R C -2.806 172.785 176.300 -1.182 0.000 0.969 121 R CA -1.833 53.656 56.100 -1.019 0.000 0.857 121 R CB 1.234 31.328 30.300 -0.344 0.000 1.160 121 R HN 0.351 nan 8.270 nan 0.000 0.491 122 P HA -0.027 nan 4.420 nan 0.000 0.269 122 P C -0.901 176.173 177.300 -0.378 0.000 1.209 122 P CA -0.111 62.402 63.100 -0.978 0.000 0.776 122 P CB 0.588 31.878 31.700 -0.683 0.000 0.876 123 D N 0.728 121.032 120.400 -0.159 0.000 2.369 123 D HA 0.080 4.720 4.640 0.001 0.000 0.241 123 D C 1.552 177.878 176.300 0.045 0.000 1.271 123 D CA 0.138 54.126 54.000 -0.020 0.000 0.942 123 D CB -0.397 40.441 40.800 0.064 0.000 1.129 123 D HN 0.377 nan 8.370 nan 0.000 0.476 124 E N -0.150 120.070 120.200 0.035 0.000 2.097 124 E HA -0.152 4.198 4.350 0.001 0.000 0.196 124 E C 2.157 178.790 176.600 0.055 0.000 1.000 124 E CA 2.545 58.963 56.400 0.029 0.000 0.804 124 E CB -1.193 28.515 29.700 0.013 0.000 0.740 124 E HN 0.675 nan 8.360 nan 0.000 0.454 125 A N 0.065 122.934 122.820 0.083 0.000 1.902 125 A HA -0.109 4.212 4.320 0.001 0.000 0.217 125 A C 2.195 179.848 177.584 0.115 0.000 1.181 125 A CA 1.917 53.987 52.037 0.055 0.000 0.623 125 A CB -0.554 18.447 19.000 0.001 0.000 0.818 125 A HN 0.682 nan 8.150 nan 0.000 0.443 126 H N -0.914 118.284 119.070 0.213 0.000 2.470 126 H HA -0.002 4.555 4.556 0.001 0.000 0.289 126 H C 2.246 177.794 175.328 0.367 0.000 1.033 126 H CA 1.002 57.288 56.048 0.396 0.000 1.331 126 H CB 0.096 30.116 29.762 0.431 0.000 1.414 126 H HN 0.398 nan 8.280 nan 0.000 0.545 127 Q N 0.463 120.418 119.800 0.259 0.000 2.047 127 Q HA -0.162 4.179 4.340 0.001 0.000 0.211 127 Q C -0.527 175.535 176.000 0.103 0.000 1.005 127 Q CA 1.994 57.882 55.803 0.141 0.000 0.866 127 Q CB -1.543 27.211 28.738 0.027 0.000 0.938 127 Q HN 0.534 nan 8.270 nan 0.000 0.414 128 P HA -0.171 nan 4.420 nan 0.000 0.216 128 P C 1.053 178.234 177.300 -0.198 0.000 1.150 128 P CA 1.513 64.506 63.100 -0.178 0.000 0.837 128 P CB -0.298 31.204 31.700 -0.330 0.000 0.786 129 H N -1.361 117.743 119.070 0.057 0.000 2.357 129 H HA 0.008 4.564 4.556 0.001 0.000 0.301 129 H C 2.145 177.430 175.328 -0.071 0.000 1.082 129 H CA 0.991 57.013 56.048 -0.044 0.000 1.342 129 H CB -0.999 28.689 29.762 -0.124 0.000 1.389 129 H HN 0.166 nan 8.280 nan 0.000 0.511 130 F N 0.861 120.926 119.950 0.192 0.000 2.206 130 F HA -0.164 4.364 4.527 0.001 0.000 0.298 130 F C 2.957 178.870 175.800 0.188 0.000 1.090 130 F CA 1.153 59.271 58.000 0.196 0.000 1.323 130 F CB -0.231 38.888 39.000 0.198 0.000 1.028 130 F HN 0.082 nan 8.300 nan 0.000 0.492 131 S N 0.031 115.893 115.700 0.269 0.000 2.356 131 S HA -0.198 4.272 4.470 0.001 0.000 0.223 131 S C 1.898 176.590 174.600 0.154 0.000 1.032 131 S CA 1.939 60.245 58.200 0.176 0.000 1.005 131 S CB -0.419 62.829 63.200 0.080 0.000 0.867 131 S HN 0.272 nan 8.310 nan 0.000 0.449 132 D N 1.011 121.465 120.400 0.090 0.000 2.117 132 D HA -0.053 4.588 4.640 0.001 0.000 0.197 132 D C 1.916 178.256 176.300 0.067 0.000 0.987 132 D CA 0.887 54.922 54.000 0.058 0.000 0.829 132 D CB -0.613 40.198 40.800 0.019 0.000 0.961 132 D HN 0.363 nan 8.370 nan 0.000 0.460 133 L N -0.167 121.093 121.223 0.061 0.000 2.046 133 L HA -0.086 4.255 4.340 0.001 0.000 0.208 133 L C 2.044 178.939 176.870 0.041 0.000 1.077 133 L CA 1.343 56.189 54.840 0.010 0.000 0.747 133 L CB -0.749 41.269 42.059 -0.068 0.000 0.896 133 L HN -0.095 nan 8.230 nan 0.000 0.432 134 F N 0.265 120.246 119.950 0.051 0.000 2.134 134 F HA -0.078 4.449 4.527 0.001 0.000 0.299 134 F C 2.314 178.121 175.800 0.012 0.000 1.097 134 F CA 1.643 59.677 58.000 0.058 0.000 1.264 134 F CB -0.896 38.169 39.000 0.107 0.000 1.001 134 F HN 0.179 nan 8.300 nan 0.000 0.479 135 G N -1.021 107.918 108.800 0.231 0.000 2.422 135 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 135 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 135 G C 1.500 176.426 174.900 0.044 0.000 1.146 135 G CA 0.727 45.900 45.100 0.121 0.000 0.769 135 G HN 0.399 nan 8.290 nan 0.000 0.547 136 Q N -0.260 119.550 119.800 0.018 0.000 2.119 136 Q HA 0.019 4.360 4.340 0.001 0.000 0.201 136 Q C 2.607 178.580 176.000 -0.045 0.000 0.972 136 Q CA 0.877 56.670 55.803 -0.016 0.000 0.847 136 Q CB -0.189 28.534 28.738 -0.025 0.000 0.903 136 Q HN 0.538 nan 8.270 nan 0.000 0.433 137 I N 0.572 121.087 120.570 -0.092 0.000 2.163 137 I HA -0.288 3.883 4.170 0.001 0.000 0.243 137 I C 1.981 178.035 176.117 -0.106 0.000 1.085 137 I CA 0.827 62.039 61.300 -0.147 0.000 1.347 137 I CB -0.375 37.430 38.000 -0.326 0.000 1.044 137 I HN 0.228 nan 8.210 nan 0.000 0.408 138 I N 1.512 122.032 120.570 -0.083 0.000 2.179 138 I HA -0.276 3.895 4.170 0.001 0.000 0.242 138 I C 2.963 179.039 176.117 -0.068 0.000 1.088 138 I CA 2.015 63.259 61.300 -0.094 0.000 1.357 138 I CB -2.424 35.532 38.000 -0.073 0.000 1.051 138 I HN 0.379 nan 8.210 nan 0.000 0.409 139 N N 1.189 119.867 118.700 -0.038 0.000 2.061 139 N HA -0.181 4.560 4.740 0.001 0.000 0.193 139 N C 2.130 177.630 175.510 -0.016 0.000 1.030 139 N CA 2.480 55.516 53.050 -0.023 0.000 0.856 139 N CB -0.824 37.657 38.487 -0.010 0.000 1.023 139 N HN 0.507 nan 8.380 nan 0.000 0.424 140 A N 0.218 123.029 122.820 -0.015 0.000 1.873 140 A HA 0.278 4.599 4.320 0.001 0.000 0.215 140 A C 2.840 180.429 177.584 0.008 0.000 1.186 140 A CA 2.010 54.049 52.037 0.003 0.000 0.616 140 A CB -1.265 17.738 19.000 0.004 0.000 0.823 140 A HN 0.792 nan 8.150 nan 0.000 0.442 141 G N -0.973 107.823 108.800 -0.007 0.000 2.450 141 G HA2 -0.209 3.752 3.960 0.001 0.000 0.220 141 G HA3 -0.209 3.752 3.960 0.001 0.000 0.220 141 G C 1.481 176.385 174.900 0.007 0.000 1.130 141 G CA 0.977 46.083 45.100 0.010 0.000 0.760 141 G HN 0.655 nan 8.290 nan 0.000 0.557 142 Q N 0.253 120.042 119.800 -0.019 0.000 2.360 142 Q HA 0.184 4.525 4.340 0.001 0.000 0.202 142 Q C 1.507 177.507 176.000 -0.000 0.000 0.915 142 Q CA -0.173 55.621 55.803 -0.015 0.000 0.943 142 Q CB 0.581 29.295 28.738 -0.039 0.000 1.064 142 Q HN 0.364 nan 8.270 nan 0.000 0.511 143 G N 0.580 109.384 108.800 0.006 0.000 2.614 143 G HA2 0.121 4.082 3.960 0.001 0.000 0.239 143 G HA3 0.121 4.082 3.960 0.001 0.000 0.239 143 G C 0.730 175.636 174.900 0.010 0.000 1.240 143 G CA 0.446 45.553 45.100 0.012 0.000 0.842 143 G HN 0.335 nan 8.290 nan 0.000 0.584 144 E N 0.676 120.882 120.200 0.010 0.000 2.190 144 E HA 0.237 4.588 4.350 0.001 0.000 0.191 144 E C 1.706 178.303 176.600 -0.006 0.000 0.978 144 E CA 0.632 57.032 56.400 0.002 0.000 0.839 144 E CB -0.778 28.925 29.700 0.004 0.000 0.787 144 E HN 1.053 nan 8.360 nan 0.000 0.473 145 G N -0.927 107.879 108.800 0.010 0.000 2.771 145 G HA2 0.276 4.237 3.960 0.001 0.000 0.242 145 G HA3 0.276 4.237 3.960 0.001 0.000 0.242 145 G C 1.129 175.990 174.900 -0.066 0.000 1.233 145 G CA 0.661 45.765 45.100 0.007 0.000 0.858 145 G HN 0.758 nan 8.290 nan 0.000 0.591 146 R N -0.831 119.566 120.500 -0.172 0.000 2.280 146 R HA 0.092 4.433 4.340 0.001 0.000 0.207 146 R C 1.466 177.385 176.300 -0.635 0.000 1.043 146 R CA 1.591 57.440 56.100 -0.418 0.000 1.006 146 R CB -0.755 29.203 30.300 -0.571 0.000 0.885 146 R HN 0.752 nan 8.270 nan 0.000 0.467 147 Y N -1.109 119.206 120.300 0.025 0.000 2.557 147 Y HA 0.287 4.837 4.550 0.001 0.000 0.247 147 Y C 2.315 178.235 175.900 0.033 0.000 1.164 147 Y CA -0.295 57.824 58.100 0.032 0.000 1.218 147 Y CB 0.458 38.935 38.460 0.028 0.000 1.210 147 Y HN 0.142 nan 8.280 nan 0.000 0.529 148 S N 0.411 116.160 115.700 0.082 0.000 2.359 148 S HA -0.256 4.215 4.470 0.001 0.000 0.224 148 S C 2.017 176.661 174.600 0.074 0.000 1.035 148 S CA 1.884 60.125 58.200 0.069 0.000 1.018 148 S CB -0.090 63.131 63.200 0.034 0.000 0.876 148 S HN 0.620 nan 8.310 nan 0.000 0.448 149 E N 0.711 120.953 120.200 0.071 0.000 2.072 149 E HA -0.098 4.253 4.350 0.001 0.000 0.191 149 E C 2.025 178.696 176.600 0.118 0.000 0.985 149 E CA 0.805 57.267 56.400 0.104 0.000 0.801 149 E CB -0.141 29.634 29.700 0.126 0.000 0.750 149 E HN 0.402 nan 8.360 nan 0.000 0.452 150 L N 0.405 121.704 121.223 0.126 0.000 2.046 150 L HA -0.193 4.148 4.340 0.001 0.000 0.208 150 L C 2.559 179.508 176.870 0.132 0.000 1.077 150 L CA 0.474 55.399 54.840 0.142 0.000 0.747 150 L CB -0.341 41.829 42.059 0.184 0.000 0.896 150 L HN 0.282 nan 8.230 nan 0.000 0.432 151 L N -0.073 121.223 121.223 0.122 0.000 2.046 151 L HA -0.142 4.199 4.340 0.001 0.000 0.208 151 L C 2.625 179.529 176.870 0.058 0.000 1.077 151 L CA 2.042 56.934 54.840 0.086 0.000 0.747 151 L CB -0.880 41.227 42.059 0.081 0.000 0.896 151 L HN 0.168 nan 8.230 nan 0.000 0.432 152 A N -0.504 122.350 122.820 0.057 0.000 1.902 152 A HA -0.172 4.149 4.320 0.001 0.000 0.217 152 A C 2.176 179.780 177.584 0.034 0.000 1.181 152 A CA 1.753 53.804 52.037 0.023 0.000 0.623 152 A CB -0.682 18.341 19.000 0.037 0.000 0.818 152 A HN 0.388 nan 8.150 nan 0.000 0.443 153 I N 0.963 121.599 120.570 0.110 0.000 2.163 153 I HA -0.255 3.916 4.170 0.001 0.000 0.243 153 I C 2.436 178.693 176.117 0.233 0.000 1.085 153 I CA 1.769 63.198 61.300 0.215 0.000 1.347 153 I CB -1.430 36.696 38.000 0.209 0.000 1.044 153 I HN 0.573 nan 8.210 nan 0.000 0.408 154 N N 1.575 120.371 118.700 0.160 0.000 2.069 154 N HA -0.197 4.544 4.740 0.001 0.000 0.191 154 N C 2.046 177.562 175.510 0.011 0.000 1.031 154 N CA 1.405 54.530 53.050 0.126 0.000 0.852 154 N CB -0.079 38.465 38.487 0.096 0.000 1.018 154 N HN 0.311 nan 8.380 nan 0.000 0.423 155 L N 0.547 121.751 121.223 -0.032 0.000 2.083 155 L HA -0.149 4.191 4.340 0.001 0.000 0.209 155 L C 2.562 179.315 176.870 -0.194 0.000 1.083 155 L CA 0.460 55.239 54.840 -0.102 0.000 0.752 155 L CB -0.419 41.585 42.059 -0.091 0.000 0.899 155 L HN 0.227 nan 8.230 nan 0.000 0.433 156 L N 0.244 121.325 121.223 -0.237 0.000 2.017 156 L HA -0.224 4.117 4.340 0.001 0.000 0.208 156 L C 2.449 178.966 176.870 -0.588 0.000 1.073 156 L CA 1.859 56.445 54.840 -0.423 0.000 0.745 156 L CB -0.690 41.089 42.059 -0.468 0.000 0.894 156 L HN 0.294 nan 8.230 nan 0.000 0.432 157 E N -1.008 118.818 120.200 -0.623 0.000 2.085 157 E HA -0.329 4.022 4.350 0.001 0.000 0.194 157 E C 2.195 178.540 176.600 -0.425 0.000 0.994 157 E CA 1.627 57.576 56.400 -0.752 0.000 0.801 157 E CB -0.226 29.365 29.700 -0.182 0.000 0.743 157 E HN 0.708 nan 8.360 nan 0.000 0.453 158 Q N 0.435 120.074 119.800 -0.269 0.000 2.061 158 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 158 Q C 2.461 178.314 176.000 -0.245 0.000 0.984 158 Q CA 1.533 57.198 55.803 -0.229 0.000 0.846 158 Q CB -0.162 28.474 28.738 -0.170 0.000 0.902 158 Q HN 0.441 nan 8.270 nan 0.000 0.421 159 L N 0.387 121.478 121.223 -0.221 0.000 2.012 159 L HA -0.222 4.119 4.340 0.001 0.000 0.210 159 L C 2.263 179.117 176.870 -0.028 0.000 1.073 159 L CA 1.163 55.952 54.840 -0.085 0.000 0.748 159 L CB -0.209 41.832 42.059 -0.030 0.000 0.891 159 L HN 0.320 nan 8.230 nan 0.000 0.431 160 L N -0.775 120.344 121.223 -0.172 0.000 2.042 160 L HA -0.276 4.065 4.340 0.001 0.000 0.210 160 L C 2.516 179.218 176.870 -0.279 0.000 1.076 160 L CA 1.389 56.151 54.840 -0.130 0.000 0.749 160 L CB -0.580 41.373 42.059 -0.176 0.000 0.893 160 L HN 0.343 nan 8.230 nan 0.000 0.432 161 L N -0.954 120.003 121.223 -0.444 0.000 2.093 161 L HA -0.131 4.210 4.340 0.001 0.000 0.208 161 L C 2.871 179.539 176.870 -0.336 0.000 1.085 161 L CA 0.703 55.199 54.840 -0.572 0.000 0.755 161 L CB -0.449 41.257 42.059 -0.588 0.000 0.904 161 L HN 0.208 nan 8.230 nan 0.000 0.435 162 R N -0.055 120.316 120.500 -0.215 0.000 2.115 162 R HA -0.134 4.206 4.340 0.001 0.000 0.230 162 R C 2.215 178.575 176.300 0.099 0.000 1.111 162 R CA 1.059 57.093 56.100 -0.110 0.000 0.976 162 R CB -0.589 29.528 30.300 -0.306 0.000 0.870 162 R HN 0.391 nan 8.270 nan 0.000 0.445 163 R N 0.092 120.609 120.500 0.029 0.000 2.073 163 R HA -0.034 4.306 4.340 0.001 0.000 0.229 163 R C 2.027 178.069 176.300 -0.431 0.000 1.120 163 R CA 1.067 56.934 56.100 -0.389 0.000 0.967 163 R CB -0.013 29.726 30.300 -0.936 0.000 0.862 163 R HN -0.011 nan 8.270 nan 0.000 0.436 164 M N 1.029 120.420 119.600 -0.350 0.000 2.108 164 M HA -0.170 4.311 4.480 0.001 0.000 0.261 164 M C 2.117 178.287 176.300 -0.217 0.000 1.066 164 M CA 1.692 56.815 55.300 -0.295 0.000 1.107 164 M CB -1.083 31.292 32.600 -0.375 0.000 1.356 164 M HN 0.317 nan 8.290 nan 0.000 0.406 165 E N 0.150 120.234 120.200 -0.193 0.000 2.051 165 E HA -0.148 4.202 4.350 0.001 0.000 0.192 165 E C 1.987 178.544 176.600 -0.071 0.000 0.991 165 E CA 1.417 57.748 56.400 -0.115 0.000 0.799 165 E CB 0.040 29.683 29.700 -0.096 0.000 0.748 165 E HN 0.409 nan 8.360 nan 0.000 0.449 166 A N 1.774 124.544 122.820 -0.083 0.000 1.902 166 A HA -0.140 4.181 4.320 0.001 0.000 0.217 166 A C 2.277 179.784 177.584 -0.129 0.000 1.181 166 A CA 1.554 53.497 52.037 -0.158 0.000 0.623 166 A CB -0.836 17.980 19.000 -0.308 0.000 0.818 166 A HN 0.580 nan 8.150 nan 0.000 0.443 167 I N -3.232 117.247 120.570 -0.152 0.000 3.251 167 I HA 0.160 4.331 4.170 0.001 0.000 0.277 167 I C 0.940 177.010 176.117 -0.077 0.000 1.268 167 I CA 0.527 61.759 61.300 -0.113 0.000 1.449 167 I CB -1.238 36.659 38.000 -0.170 0.000 1.083 167 I HN 0.326 nan 8.210 nan 0.000 0.464 168 N N 0.000 118.655 118.700 -0.076 0.000 1.763 168 N HA 0.000 4.741 4.740 0.001 0.000 0.220 168 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 168 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 168 N HN 0.000 nan 8.380 nan 0.000 0.667