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 2c57_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRXXX XXGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQEAQKNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 K N 4.605 124.926 120.400 -0.131 0.000 2.211 2 K HA 0.820 5.140 4.320 0.000 0.000 0.275 2 K C -1.114 175.392 176.600 -0.157 0.000 1.024 2 K CA -0.378 55.784 56.287 -0.209 0.000 0.887 2 K CB 1.132 33.402 32.500 -0.384 0.000 1.084 2 K HN 0.570 nan 8.250 nan 0.000 0.463 3 I N 2.824 123.348 120.570 -0.077 0.000 2.433 3 I HA 0.383 4.553 4.170 0.000 0.000 0.292 3 I C -0.745 175.441 176.117 0.115 0.000 1.001 3 I CA -1.278 60.054 61.300 0.053 0.000 1.119 3 I CB 1.519 39.537 38.000 0.031 0.000 1.289 3 I HN 0.595 nan 8.210 nan 0.000 0.438 4 L N 7.768 129.127 121.223 0.226 0.000 2.289 4 L HA 0.484 4.824 4.340 0.000 0.000 0.285 4 L C -0.465 176.442 176.870 0.062 0.000 1.049 4 L CA -0.341 54.581 54.840 0.136 0.000 0.804 4 L CB 1.484 43.523 42.059 -0.033 0.000 1.195 4 L HN 0.290 nan 8.230 nan 0.000 0.428 5 V N 6.603 126.539 119.914 0.036 0.000 2.357 5 V HA 0.459 4.579 4.120 0.000 0.000 0.284 5 V C 0.148 176.353 176.094 0.185 0.000 1.018 5 V CA -0.515 61.861 62.300 0.128 0.000 0.841 5 V CB 1.048 32.974 31.823 0.172 0.000 0.991 5 V HN 0.560 nan 8.190 nan 0.000 0.437 6 I N 5.019 125.713 120.570 0.207 0.000 2.354 6 I HA 0.380 4.550 4.170 0.000 0.000 0.286 6 I C -0.336 175.925 176.117 0.239 0.000 1.007 6 I CA -0.432 61.022 61.300 0.256 0.000 1.167 6 I CB 1.522 39.659 38.000 0.228 0.000 1.320 6 I HN 0.547 nan 8.210 nan 0.000 0.458 7 Q N 5.224 125.155 119.800 0.220 0.000 2.290 7 Q HA 0.444 4.784 4.340 0.000 0.000 0.259 7 Q C 0.308 176.370 176.000 0.103 0.000 0.941 7 Q CA -0.333 55.573 55.803 0.172 0.000 0.912 7 Q CB 2.448 31.279 28.738 0.155 0.000 1.244 7 Q HN 0.806 nan 8.270 nan 0.000 0.441 8 G N 3.009 111.861 108.800 0.087 0.000 2.509 8 G HA2 0.431 4.391 3.960 0.000 0.000 0.269 8 G HA3 0.431 4.391 3.960 0.000 0.000 0.269 8 G C -2.349 172.506 174.900 -0.075 0.000 1.416 8 G CA -1.037 44.081 45.100 0.030 0.000 1.052 8 G HN 0.378 nan 8.290 nan 0.000 0.542 9 P HA 0.036 nan 4.420 nan 0.000 0.269 9 P C -0.023 177.176 177.300 -0.169 0.000 1.215 9 P CA 0.088 63.033 63.100 -0.259 0.000 0.780 9 P CB 0.758 32.118 31.700 -0.566 0.000 0.898 10 N N -0.330 118.301 118.700 -0.115 0.000 2.922 10 N HA -0.213 4.528 4.740 0.000 0.000 0.224 10 N C 1.388 176.869 175.510 -0.047 0.000 0.833 10 N CA 1.412 54.419 53.050 -0.072 0.000 1.103 10 N CB -1.805 36.640 38.487 -0.070 0.000 1.000 10 N HN 0.413 nan 8.380 nan 0.000 0.621 11 L N 1.868 123.066 121.223 -0.041 0.000 2.137 11 L HA -0.200 4.141 4.340 0.000 0.000 0.213 11 L C 2.146 178.989 176.870 -0.046 0.000 1.085 11 L CA 1.988 56.814 54.840 -0.022 0.000 0.760 11 L CB -0.573 41.490 42.059 0.007 0.000 0.893 11 L HN 0.434 nan 8.230 nan 0.000 0.434 12 N N -0.381 118.290 118.700 -0.048 0.000 2.453 12 N HA -0.189 4.551 4.740 0.000 0.000 0.183 12 N C 1.379 176.857 175.510 -0.053 0.000 1.041 12 N CA 1.008 54.025 53.050 -0.056 0.000 0.900 12 N CB -0.220 38.242 38.487 -0.042 0.000 0.961 12 N HN 0.332 nan 8.380 nan 0.000 0.443 13 M N 0.840 120.414 119.600 -0.043 0.000 2.633 13 M HA 0.219 4.699 4.480 0.000 0.000 0.226 13 M C 0.175 176.453 176.300 -0.037 0.000 1.137 13 M CA -0.136 55.142 55.300 -0.036 0.000 1.020 13 M CB -0.840 31.742 32.600 -0.030 0.000 1.675 13 M HN 0.059 nan 8.290 nan 0.000 0.500 14 L N 0.295 121.490 121.223 -0.047 0.000 2.455 14 L HA 0.303 4.644 4.340 0.000 0.000 0.272 14 L C 1.421 178.265 176.870 -0.044 0.000 1.174 14 L CA 0.337 55.151 54.840 -0.043 0.000 0.869 14 L CB 0.099 42.125 42.059 -0.055 0.000 1.130 14 L HN 0.627 nan 8.230 nan 0.000 0.474 15 G N 0.257 109.038 108.800 -0.032 0.000 2.307 15 G HA2 -0.302 3.658 3.960 0.000 0.000 0.210 15 G HA3 -0.302 3.658 3.960 0.000 0.000 0.210 15 G C 0.635 175.521 174.900 -0.022 0.000 1.005 15 G CA 0.685 45.767 45.100 -0.029 0.000 0.634 15 G HN 0.839 nan 8.290 nan 0.000 0.496 16 H N -0.235 118.822 119.070 -0.022 0.000 2.439 16 H HA 0.767 5.324 4.556 0.000 0.000 0.299 16 H C 2.037 177.356 175.328 -0.015 0.000 1.033 16 H CA 2.063 58.101 56.048 -0.017 0.000 1.348 16 H CB -0.584 29.168 29.762 -0.016 0.000 1.449 16 H HN 1.268 nan 8.280 nan 0.000 0.544 24 M N 0.752 120.346 119.600 -0.009 0.000 3.763 24 M HA 0.588 5.068 4.480 0.000 0.000 0.183 24 M C -0.151 176.137 176.300 -0.020 0.000 1.544 24 M CA 0.011 55.303 55.300 -0.014 0.000 1.722 24 M CB -1.267 31.326 32.600 -0.012 0.000 1.155 24 M HN 0.790 nan 8.290 nan 0.000 0.528 25 V N 1.052 120.951 119.914 -0.025 0.000 2.604 25 V HA 0.678 4.798 4.120 0.000 0.000 0.305 25 V C 0.633 176.691 176.094 -0.060 0.000 1.043 25 V CA -0.478 61.799 62.300 -0.039 0.000 0.888 25 V CB 2.173 33.976 31.823 -0.033 0.000 0.995 25 V HN 0.822 nan 8.190 nan 0.000 0.429 26 T N 1.310 115.815 114.554 -0.082 0.000 2.902 26 T HA 0.421 4.771 4.350 0.000 0.000 0.280 26 T C 0.913 175.500 174.700 -0.188 0.000 0.992 26 T CA -0.449 61.583 62.100 -0.113 0.000 1.015 26 T CB 1.307 70.110 68.868 -0.107 0.000 1.044 26 T HN 0.384 nan 8.240 nan 0.000 0.520 27 L N 0.650 121.736 121.223 -0.228 0.000 2.083 27 L HA -0.007 4.333 4.340 0.000 0.000 0.209 27 L C 1.927 178.440 176.870 -0.595 0.000 1.083 27 L CA 1.903 56.498 54.840 -0.409 0.000 0.752 27 L CB -1.144 40.711 42.059 -0.341 0.000 0.899 27 L HN 0.705 nan 8.230 nan 0.000 0.433 28 D N -0.538 119.649 120.400 -0.356 0.000 2.116 28 D HA -0.254 4.386 4.640 0.000 0.000 0.193 28 D C 2.181 178.318 176.300 -0.272 0.000 0.998 28 D CA 1.546 55.377 54.000 -0.282 0.000 0.836 28 D CB -0.139 40.577 40.800 -0.141 0.000 0.951 28 D HN 0.523 nan 8.370 nan 0.000 0.449 29 Q N -0.252 119.419 119.800 -0.214 0.000 2.170 29 Q HA -0.068 4.272 4.340 0.000 0.000 0.203 29 Q C 2.399 178.288 176.000 -0.184 0.000 0.976 29 Q CA 0.615 56.326 55.803 -0.153 0.000 0.858 29 Q CB 0.017 28.691 28.738 -0.106 0.000 0.907 29 Q HN 0.359 nan 8.270 nan 0.000 0.433 30 I N -0.480 119.910 120.570 -0.299 0.000 2.202 30 I HA -0.289 3.881 4.170 0.000 0.000 0.242 30 I C 1.862 177.816 176.117 -0.272 0.000 1.091 30 I CA 1.346 62.463 61.300 -0.306 0.000 1.368 30 I CB -0.256 37.465 38.000 -0.465 0.000 1.058 30 I HN 0.288 nan 8.210 nan 0.000 0.410 31 H N 0.646 119.462 119.070 -0.422 0.000 2.319 31 H HA -0.188 4.368 4.556 0.000 0.000 0.299 31 H C 2.177 177.301 175.328 -0.341 0.000 1.092 31 H CA 1.505 57.147 56.048 -0.677 0.000 1.302 31 H CB -0.067 28.803 29.762 -1.487 0.000 1.373 31 H HN 0.472 nan 8.280 nan 0.000 0.497 32 E N 0.981 121.110 120.200 -0.119 0.000 2.204 32 E HA -0.143 4.207 4.350 0.000 0.000 0.194 32 E C 2.018 178.639 176.600 0.036 0.000 0.989 32 E CA 0.891 57.283 56.400 -0.014 0.000 0.824 32 E CB -0.193 29.494 29.700 -0.020 0.000 0.756 32 E HN 0.527 nan 8.360 nan 0.000 0.477 33 I N 1.318 121.894 120.570 0.011 0.000 2.127 33 I HA -0.327 3.843 4.170 0.000 0.000 0.241 33 I C 2.768 178.961 176.117 0.126 0.000 1.075 33 I CA 1.546 62.880 61.300 0.055 0.000 1.334 33 I CB -0.261 37.753 38.000 0.024 0.000 1.040 33 I HN 0.172 nan 8.210 nan 0.000 0.405 34 M N -0.393 119.285 119.600 0.131 0.000 2.110 34 M HA -0.344 4.136 4.480 0.000 0.000 0.257 34 M C 2.343 178.806 176.300 0.271 0.000 1.071 34 M CA 2.015 57.447 55.300 0.219 0.000 1.096 34 M CB -0.860 31.906 32.600 0.276 0.000 1.300 34 M HN 0.184 nan 8.290 nan 0.000 0.411 35 Q N 0.221 120.168 119.800 0.245 0.000 2.047 35 Q HA -0.190 4.150 4.340 0.000 0.000 0.211 35 Q C 2.030 178.128 176.000 0.164 0.000 1.005 35 Q CA 3.044 58.968 55.803 0.202 0.000 0.866 35 Q CB -0.647 28.192 28.738 0.168 0.000 0.938 35 Q HN 0.516 nan 8.270 nan 0.000 0.414 36 T N 0.095 114.736 114.554 0.146 0.000 2.699 36 T HA -0.215 4.135 4.350 0.000 0.000 0.268 36 T C 1.335 176.126 174.700 0.151 0.000 1.036 36 T CA 1.458 63.631 62.100 0.122 0.000 1.147 36 T CB -0.515 68.419 68.868 0.109 0.000 0.862 36 T HN 0.322 nan 8.240 nan 0.000 0.446 37 F N 1.509 121.490 119.950 0.051 0.000 2.134 37 F HA -0.118 4.409 4.527 0.000 0.000 0.299 37 F C 2.133 177.958 175.800 0.041 0.000 1.097 37 F CA 0.855 58.882 58.000 0.046 0.000 1.264 37 F CB -0.293 38.741 39.000 0.056 0.000 1.001 37 F HN -0.049 nan 8.300 nan 0.000 0.479 38 V N 0.339 120.331 119.914 0.131 0.000 2.273 38 V HA -0.182 3.938 4.120 0.000 0.000 0.242 38 V C 2.710 178.791 176.094 -0.023 0.000 1.035 38 V CA 2.410 64.729 62.300 0.032 0.000 1.013 38 V CB -1.706 30.182 31.823 0.109 0.000 0.652 38 V HN 0.319 nan 8.190 nan 0.000 0.452 39 K N 0.125 120.539 120.400 0.023 0.000 2.173 39 K HA -0.282 4.038 4.320 0.000 0.000 0.207 39 K C 2.076 178.662 176.600 -0.025 0.000 1.046 39 K CA 2.165 58.458 56.287 0.010 0.000 0.929 39 K CB -0.639 31.882 32.500 0.035 0.000 0.720 39 K HN 0.585 nan 8.250 nan 0.000 0.453 40 Q N -0.434 119.333 119.800 -0.054 0.000 2.159 40 Q HA 0.054 4.394 4.340 0.000 0.000 0.194 40 Q C 2.418 178.323 176.000 -0.157 0.000 0.968 40 Q CA 1.686 57.436 55.803 -0.089 0.000 0.837 40 Q CB -0.632 28.061 28.738 -0.075 0.000 0.920 40 Q HN 0.442 nan 8.270 nan 0.000 0.485 41 G N 1.712 110.337 108.800 -0.292 0.000 2.615 41 G HA2 -0.266 3.694 3.960 0.000 0.000 0.213 41 G HA3 -0.266 3.694 3.960 0.000 0.000 0.213 41 G C 0.661 175.454 174.900 -0.179 0.000 1.135 41 G CA 0.743 45.642 45.100 -0.335 0.000 0.772 41 G HN 0.609 nan 8.290 nan 0.000 0.542 42 N N -1.508 117.121 118.700 -0.119 0.000 2.693 42 N HA -0.153 4.587 4.740 0.000 0.000 0.249 42 N C 0.029 175.506 175.510 -0.055 0.000 1.119 42 N CA 0.618 53.625 53.050 -0.070 0.000 0.717 42 N CB -1.419 37.033 38.487 -0.059 0.000 1.071 42 N HN 0.413 nan 8.380 nan 0.000 0.555 43 L N 0.422 121.610 121.223 -0.058 0.000 2.305 43 L HA 0.247 4.587 4.340 0.000 0.000 0.281 43 L C 1.021 177.882 176.870 -0.016 0.000 1.085 43 L CA -0.548 54.273 54.840 -0.031 0.000 0.813 43 L CB 0.739 42.787 42.059 -0.018 0.000 1.157 43 L HN 0.024 nan 8.230 nan 0.000 0.436 44 D N 3.948 124.340 120.400 -0.014 0.000 2.385 44 D HA 0.123 4.763 4.640 0.000 0.000 0.260 44 D C -1.046 175.246 176.300 -0.013 0.000 1.326 44 D CA 0.217 54.208 54.000 -0.015 0.000 1.023 44 D CB 0.422 41.212 40.800 -0.017 0.000 1.083 44 D HN 0.218 nan 8.370 nan 0.000 0.517 45 V N 3.952 123.858 119.914 -0.012 0.000 2.577 45 V HA 0.112 4.232 4.120 0.000 0.000 0.294 45 V C -0.411 175.664 176.094 -0.033 0.000 1.052 45 V CA -0.936 61.355 62.300 -0.014 0.000 0.891 45 V CB 1.790 33.625 31.823 0.019 0.000 1.017 45 V HN 0.291 nan 8.190 nan 0.000 0.436 46 E N 4.423 124.581 120.200 -0.070 0.000 2.223 46 E HA 0.544 4.894 4.350 0.000 0.000 0.282 46 E C -0.672 175.843 176.600 -0.141 0.000 1.046 46 E CA 0.135 56.472 56.400 -0.105 0.000 0.857 46 E CB 0.952 30.568 29.700 -0.140 0.000 1.055 46 E HN 0.531 nan 8.360 nan 0.000 0.409 47 L N 2.502 123.618 121.223 -0.177 0.000 2.331 47 L HA 0.523 4.864 4.340 0.000 0.000 0.275 47 L C 0.128 176.700 176.870 -0.497 0.000 1.022 47 L CA -0.742 53.903 54.840 -0.325 0.000 0.812 47 L CB 1.609 43.427 42.059 -0.402 0.000 1.257 47 L HN 0.511 nan 8.230 nan 0.000 0.435 48 E N 1.634 121.516 120.200 -0.530 0.000 2.248 48 E HA 0.507 4.857 4.350 0.000 0.000 0.267 48 E C -1.786 174.433 176.600 -0.636 0.000 0.877 48 E CA -0.618 55.488 56.400 -0.489 0.000 0.759 48 E CB 1.558 31.234 29.700 -0.040 0.000 1.182 48 E HN 0.297 nan 8.360 nan 0.000 0.418 49 F N 3.859 123.773 119.950 -0.060 0.000 2.443 49 F HA 0.552 5.079 4.527 0.000 0.000 0.335 49 F C -0.555 175.291 175.800 0.078 0.000 1.104 49 F CA -0.936 56.965 58.000 -0.166 0.000 1.013 49 F CB 1.182 39.802 39.000 -0.634 0.000 1.136 49 F HN 0.378 nan 8.300 nan 0.000 0.470 50 F N 3.681 123.696 119.950 0.108 0.000 2.573 50 F HA 0.417 4.944 4.527 0.000 0.000 0.316 50 F C -1.225 174.654 175.800 0.132 0.000 1.148 50 F CA -0.406 57.654 58.000 0.100 0.000 0.940 50 F CB 1.368 40.395 39.000 0.044 0.000 1.214 50 F HN 0.431 nan 8.300 nan 0.000 0.448 51 Q N 4.371 123.956 119.800 -0.360 0.000 2.342 51 Q HA 0.587 4.927 4.340 0.000 0.000 0.267 51 Q C -1.583 174.097 176.000 -0.534 0.000 1.038 51 Q CA -0.251 55.390 55.803 -0.270 0.000 0.832 51 Q CB 2.353 31.049 28.738 -0.070 0.000 1.323 51 Q HN 0.891 nan 8.270 nan 0.000 0.448 52 T N 1.933 116.325 114.554 -0.270 0.000 2.853 52 T HA 0.413 4.764 4.350 0.000 0.000 0.311 52 T C -0.448 174.301 174.700 0.082 0.000 1.307 52 T CA -0.460 61.578 62.100 -0.104 0.000 1.019 52 T CB 0.849 69.669 68.868 -0.081 0.000 1.264 52 T HN 0.583 nan 8.240 nan 0.000 0.497 53 N N 1.269 120.086 118.700 0.195 0.000 2.270 53 N HA 0.243 4.984 4.740 0.000 0.000 0.198 53 N C -0.980 174.621 175.510 0.152 0.000 1.117 53 N CA 0.129 53.226 53.050 0.078 0.000 0.845 53 N CB 0.056 38.509 38.487 -0.057 0.000 0.980 53 N HN 0.419 nan 8.380 nan 0.000 0.486 54 F N 0.804 120.897 119.950 0.239 0.000 2.411 54 F HA 0.255 4.782 4.527 0.000 0.000 0.352 54 F C 1.745 177.681 175.800 0.227 0.000 1.123 54 F CA -1.089 57.052 58.000 0.234 0.000 1.044 54 F CB 1.604 40.684 39.000 0.132 0.000 1.135 54 F HN -0.058 nan 8.300 nan 0.000 0.461 55 E N 2.828 123.075 120.200 0.078 0.000 2.049 55 E HA -0.199 4.152 4.350 0.000 0.000 0.198 55 E C 2.226 178.825 176.600 -0.002 0.000 1.007 55 E CA 1.717 57.939 56.400 -0.296 0.000 0.809 55 E CB -0.150 29.105 29.700 -0.742 0.000 0.749 55 E HN 0.939 nan 8.360 nan 0.000 0.450 56 G N 0.479 109.321 108.800 0.071 0.000 2.450 56 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 56 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 56 G C 1.332 176.300 174.900 0.114 0.000 1.130 56 G CA 0.868 46.017 45.100 0.081 0.000 0.760 56 G HN 0.348 nan 8.290 nan 0.000 0.557 57 E N -0.251 120.074 120.200 0.209 0.000 2.152 57 E HA -0.004 4.346 4.350 0.000 0.000 0.192 57 E C 2.495 179.266 176.600 0.285 0.000 0.983 57 E CA 0.250 56.799 56.400 0.248 0.000 0.818 57 E CB -0.064 29.837 29.700 0.337 0.000 0.758 57 E HN 0.509 nan 8.360 nan 0.000 0.467 58 I N 0.822 121.561 120.570 0.282 0.000 2.163 58 I HA -0.269 3.901 4.170 0.000 0.000 0.240 58 I C 2.329 178.504 176.117 0.097 0.000 1.081 58 I CA 1.017 62.459 61.300 0.237 0.000 1.353 58 I CB -0.335 37.815 38.000 0.249 0.000 1.054 58 I HN 0.101 nan 8.210 nan 0.000 0.407 59 I N 0.964 121.571 120.570 0.062 0.000 2.151 59 I HA -0.340 3.831 4.170 0.000 0.000 0.243 59 I C 2.130 178.237 176.117 -0.015 0.000 1.080 59 I CA 1.575 62.882 61.300 0.012 0.000 1.339 59 I CB -0.584 37.415 38.000 -0.002 0.000 1.039 59 I HN 0.218 nan 8.210 nan 0.000 0.409 60 D N 0.690 121.083 120.400 -0.011 0.000 2.123 60 D HA -0.204 4.436 4.640 0.000 0.000 0.196 60 D C 2.126 178.354 176.300 -0.120 0.000 0.992 60 D CA 1.264 55.233 54.000 -0.053 0.000 0.833 60 D CB -0.146 40.629 40.800 -0.042 0.000 0.954 60 D HN 0.095 nan 8.370 nan 0.000 0.455 61 K N 0.304 120.608 120.400 -0.161 0.000 2.057 61 K HA 0.048 4.369 4.320 0.000 0.000 0.206 61 K C 2.045 178.501 176.600 -0.240 0.000 1.050 61 K CA 0.580 56.681 56.287 -0.310 0.000 0.935 61 K CB -0.295 31.925 32.500 -0.466 0.000 0.715 61 K HN 0.140 nan 8.250 nan 0.000 0.439 62 I N 0.570 121.058 120.570 -0.137 0.000 2.252 62 I HA -0.308 3.862 4.170 0.000 0.000 0.245 62 I C 2.251 178.305 176.117 -0.105 0.000 1.102 62 I CA 1.273 62.507 61.300 -0.111 0.000 1.385 62 I CB -0.249 37.723 38.000 -0.048 0.000 1.064 62 I HN 0.296 nan 8.210 nan 0.000 0.414 63 Q N 0.418 120.166 119.800 -0.086 0.000 2.170 63 Q HA -0.252 4.088 4.340 0.000 0.000 0.203 63 Q C 1.951 177.898 176.000 -0.088 0.000 0.976 63 Q CA 1.469 57.230 55.803 -0.071 0.000 0.858 63 Q CB -0.090 28.614 28.738 -0.056 0.000 0.907 63 Q HN 0.531 nan 8.270 nan 0.000 0.433 64 E N 0.013 120.135 120.200 -0.130 0.000 2.274 64 E HA -0.127 4.223 4.350 0.000 0.000 0.194 64 E C 2.110 178.613 176.600 -0.162 0.000 0.996 64 E CA 0.920 57.234 56.400 -0.143 0.000 0.840 64 E CB 0.103 29.691 29.700 -0.187 0.000 0.772 64 E HN 0.284 nan 8.360 nan 0.000 0.491 65 S N 0.219 115.789 115.700 -0.216 0.000 2.368 65 S HA -0.145 4.326 4.470 0.000 0.000 0.225 65 S C 2.080 176.655 174.600 -0.043 0.000 1.030 65 S CA 1.131 59.201 58.200 -0.217 0.000 0.999 65 S CB -0.516 62.559 63.200 -0.208 0.000 0.844 65 S HN 0.110 nan 8.310 nan 0.000 0.459 66 V N 1.870 121.760 119.914 -0.041 0.000 2.876 66 V HA -0.034 4.087 4.120 0.000 0.000 0.265 66 V C 1.556 177.657 176.094 0.012 0.000 1.135 66 V CA 1.046 63.341 62.300 -0.009 0.000 1.152 66 V CB -2.088 29.724 31.823 -0.018 0.000 0.727 66 V HN 0.672 nan 8.190 nan 0.000 0.511 67 G N -1.059 107.755 108.800 0.023 0.000 2.332 67 G HA2 0.431 4.391 3.960 0.000 0.000 0.310 67 G HA3 0.431 4.391 3.960 0.000 0.000 0.310 67 G C 0.607 175.555 174.900 0.080 0.000 1.123 67 G CA 0.405 45.529 45.100 0.041 0.000 0.873 67 G HN 0.158 nan 8.290 nan 0.000 0.460 68 S N 2.285 118.015 115.700 0.049 0.000 1.884 68 S HA -0.375 4.095 4.470 0.000 0.000 0.537 68 S C 2.205 176.837 174.600 0.054 0.000 0.914 68 S CA 2.637 60.859 58.200 0.037 0.000 3.385 68 S CB -0.651 62.553 63.200 0.008 0.000 2.354 68 S HN 1.059 nan 8.310 nan 0.000 0.566 69 D N 0.061 120.455 120.400 -0.010 0.000 4.711 69 D HA -0.237 4.404 4.640 0.000 0.000 0.196 69 D C 0.149 176.290 176.300 -0.264 0.000 1.431 69 D CA 1.848 55.767 54.000 -0.135 0.000 0.967 69 D CB -0.784 39.892 40.800 -0.205 0.000 0.831 69 D HN 0.582 nan 8.370 nan 0.000 0.574 70 Y N -0.024 120.255 120.300 -0.035 0.000 2.326 70 Y HA 0.405 4.955 4.550 0.000 0.000 0.337 70 Y C 1.228 177.114 175.900 -0.023 0.000 1.023 70 Y CA -0.646 57.432 58.100 -0.036 0.000 1.143 70 Y CB 1.468 39.902 38.460 -0.044 0.000 1.183 70 Y HN -0.182 nan 8.280 nan 0.000 0.485 71 E N 1.643 121.897 120.200 0.091 0.000 2.415 71 E HA 0.249 4.599 4.350 0.000 0.000 0.197 71 E C 0.612 177.256 176.600 0.074 0.000 1.007 71 E CA 0.140 56.580 56.400 0.067 0.000 0.890 71 E CB 0.707 30.425 29.700 0.031 0.000 0.891 71 E HN 0.788 nan 8.360 nan 0.000 0.496 72 G N 0.276 109.133 108.800 0.095 0.000 2.698 72 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 72 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 72 G C -1.502 173.449 174.900 0.086 0.000 1.437 72 G CA -0.752 44.394 45.100 0.076 0.000 0.852 72 G HN -0.019 nan 8.290 nan 0.000 0.499 73 I N 0.745 121.349 120.570 0.057 0.000 2.498 73 I HA 0.442 4.612 4.170 0.000 0.000 0.290 73 I C -0.592 175.558 176.117 0.056 0.000 1.032 73 I CA -0.716 60.614 61.300 0.051 0.000 1.073 73 I CB 2.261 40.273 38.000 0.020 0.000 1.251 73 I HN 0.220 nan 8.210 nan 0.000 0.426 74 I N 6.872 127.490 120.570 0.079 0.000 2.412 74 I HA 0.524 4.694 4.170 0.000 0.000 0.296 74 I C -0.569 175.619 176.117 0.119 0.000 0.987 74 I CA -0.522 60.832 61.300 0.091 0.000 1.180 74 I CB 1.917 39.998 38.000 0.135 0.000 1.340 74 I HN 0.452 nan 8.210 nan 0.000 0.455 75 I N 6.005 126.625 120.570 0.083 0.000 2.644 75 I HA 0.363 4.533 4.170 0.000 0.000 0.291 75 I C -1.563 174.573 176.117 0.033 0.000 1.180 75 I CA -0.481 60.878 61.300 0.097 0.000 1.040 75 I CB 1.899 39.946 38.000 0.079 0.000 1.255 75 I HN 0.507 nan 8.210 nan 0.000 0.422 76 N N 8.725 127.481 118.700 0.094 0.000 2.800 76 N HA 0.445 5.185 4.740 0.000 0.000 0.240 76 N C -2.270 173.287 175.510 0.078 0.000 1.096 76 N CA -2.441 50.622 53.050 0.022 0.000 0.877 76 N CB 1.300 39.867 38.487 0.134 0.000 1.138 76 N HN 0.310 nan 8.380 nan 0.000 0.509 77 P HA 0.024 nan 4.420 nan 0.000 0.229 77 P C 0.832 178.186 177.300 0.091 0.000 1.150 77 P CA 0.831 64.017 63.100 0.144 0.000 0.765 77 P CB -0.056 31.741 31.700 0.162 0.000 0.783 78 G N 0.319 109.169 108.800 0.083 0.000 2.596 78 G HA2 -0.359 3.602 3.960 0.000 0.000 0.295 78 G HA3 -0.359 3.602 3.960 0.000 0.000 0.295 78 G C 1.304 176.220 174.900 0.027 0.000 1.240 78 G CA 0.456 45.585 45.100 0.049 0.000 0.985 78 G HN 0.343 nan 8.290 nan 0.000 0.555 79 A N -1.399 121.395 122.820 -0.044 0.000 2.024 79 A HA 0.192 4.512 4.320 0.000 0.000 0.220 79 A C 2.185 179.887 177.584 0.196 0.000 1.164 79 A CA 2.579 54.677 52.037 0.101 0.000 0.643 79 A CB -0.478 18.512 19.000 -0.018 0.000 0.806 79 A HN 0.853 nan 8.150 nan 0.000 0.451 80 F N 0.573 120.568 119.950 0.075 0.000 2.451 80 F HA -0.061 4.466 4.527 0.000 0.000 0.299 80 F C 2.587 178.397 175.800 0.017 0.000 1.101 80 F CA 0.467 58.503 58.000 0.061 0.000 1.436 80 F CB -1.219 37.819 39.000 0.062 0.000 1.074 80 F HN 0.149 nan 8.300 nan 0.000 0.553 81 S N -0.749 114.980 115.700 0.048 0.000 2.380 81 S HA -0.227 4.244 4.470 0.000 0.000 0.229 81 S C 1.843 176.326 174.600 -0.194 0.000 1.043 81 S CA 1.595 59.700 58.200 -0.159 0.000 1.038 81 S CB -0.432 62.530 63.200 -0.397 0.000 0.872 81 S HN 0.473 nan 8.310 nan 0.000 0.456 82 H N 0.030 119.201 119.070 0.169 0.000 2.512 82 H HA 0.097 4.653 4.556 0.000 0.000 0.279 82 H C 2.249 177.656 175.328 0.131 0.000 0.999 82 H CA 1.706 57.801 56.048 0.079 0.000 1.283 82 H CB -0.213 29.615 29.762 0.110 0.000 1.421 82 H HN 0.635 nan 8.280 nan 0.000 0.554 83 T N -3.476 111.284 114.554 0.343 0.000 3.010 83 T HA 0.069 4.420 4.350 0.000 0.000 0.252 83 T C 1.164 176.055 174.700 0.320 0.000 0.963 83 T CA -0.093 62.226 62.100 0.364 0.000 0.952 83 T CB -0.180 68.840 68.868 0.252 0.000 1.182 83 T HN 0.041 nan 8.240 nan 0.000 0.495 84 S N 1.395 117.237 115.700 0.236 0.000 2.701 84 S HA 0.357 4.827 4.470 0.000 0.000 0.317 84 S C 1.165 175.769 174.600 0.008 0.000 1.149 84 S CA -0.594 57.642 58.200 0.060 0.000 1.052 84 S CB -1.053 62.143 63.200 -0.007 0.000 1.257 84 S HN 0.414 nan 8.310 nan 0.000 0.532 85 I N 3.885 124.364 120.570 -0.152 0.000 2.361 85 I HA -0.187 3.984 4.170 0.000 0.000 0.251 85 I C 2.577 178.609 176.117 -0.143 0.000 1.133 85 I CA 1.280 62.405 61.300 -0.292 0.000 1.413 85 I CB -0.392 37.388 38.000 -0.365 0.000 1.073 85 I HN 0.725 nan 8.210 nan 0.000 0.424 86 A N 1.195 123.953 122.820 -0.103 0.000 1.858 86 A HA -0.186 4.134 4.320 0.000 0.000 0.216 86 A C 2.285 179.841 177.584 -0.047 0.000 1.190 86 A CA 1.568 53.561 52.037 -0.074 0.000 0.617 86 A CB -0.870 18.084 19.000 -0.077 0.000 0.827 86 A HN 0.356 nan 8.150 nan 0.000 0.443 87 I N -0.131 120.419 120.570 -0.035 0.000 2.264 87 I HA -0.322 3.848 4.170 0.000 0.000 0.248 87 I C 2.935 179.064 176.117 0.019 0.000 1.111 87 I CA 1.039 62.342 61.300 0.005 0.000 1.382 87 I CB -0.329 37.696 38.000 0.042 0.000 1.060 87 I HN 0.391 nan 8.210 nan 0.000 0.418 88 A N 0.592 123.423 122.820 0.018 0.000 1.858 88 A HA -0.251 4.069 4.320 0.000 0.000 0.216 88 A C 1.959 179.544 177.584 0.002 0.000 1.190 88 A CA 2.133 54.186 52.037 0.027 0.000 0.617 88 A CB -0.719 18.304 19.000 0.039 0.000 0.827 88 A HN 0.312 nan 8.150 nan 0.000 0.443 89 D N 0.046 120.430 120.400 -0.026 0.000 2.149 89 D HA -0.136 4.505 4.640 0.000 0.000 0.194 89 D C 2.160 178.450 176.300 -0.015 0.000 1.001 89 D CA 1.708 55.692 54.000 -0.027 0.000 0.849 89 D CB -0.338 40.436 40.800 -0.043 0.000 0.939 89 D HN 0.447 nan 8.370 nan 0.000 0.449 90 A N 0.493 123.305 122.820 -0.013 0.000 1.841 90 A HA -0.109 4.211 4.320 0.000 0.000 0.214 90 A C 2.369 179.951 177.584 -0.003 0.000 1.195 90 A CA 0.890 52.921 52.037 -0.010 0.000 0.611 90 A CB -0.796 18.198 19.000 -0.010 0.000 0.835 90 A HN 0.210 nan 8.150 nan 0.000 0.443 91 I N -0.716 119.859 120.570 0.008 0.000 2.300 91 I HA -0.346 3.824 4.170 0.000 0.000 0.252 91 I C 2.604 178.728 176.117 0.011 0.000 1.119 91 I CA 1.679 62.987 61.300 0.013 0.000 1.384 91 I CB -0.297 37.718 38.000 0.026 0.000 1.062 91 I HN 0.391 nan 8.210 nan 0.000 0.426 92 M N -0.151 119.454 119.600 0.009 0.000 2.394 92 M HA -0.106 4.374 4.480 0.000 0.000 0.264 92 M C 1.634 177.937 176.300 0.005 0.000 1.073 92 M CA 1.324 56.629 55.300 0.009 0.000 1.111 92 M CB 0.093 32.697 32.600 0.007 0.000 1.401 92 M HN 0.247 nan 8.290 nan 0.000 0.448 93 L N -2.073 119.150 121.223 -0.000 0.000 2.640 93 L HA 0.307 4.647 4.340 0.000 0.000 0.230 93 L C 2.341 179.210 176.870 -0.002 0.000 1.123 93 L CA -0.190 54.649 54.840 -0.002 0.000 0.900 93 L CB -0.784 41.271 42.059 -0.007 0.000 1.146 93 L HN 0.079 nan 8.230 nan 0.000 0.484 94 A N 1.069 123.888 122.820 -0.002 0.000 1.986 94 A HA -0.025 4.296 4.320 0.000 0.000 0.220 94 A C 1.907 179.494 177.584 0.006 0.000 1.171 94 A CA 1.116 53.151 52.037 -0.003 0.000 0.640 94 A CB -1.067 17.932 19.000 -0.001 0.000 0.811 94 A HN 0.578 nan 8.150 nan 0.000 0.451 95 G N -0.283 108.524 108.800 0.011 0.000 2.393 95 G HA2 -0.239 3.721 3.960 0.000 0.000 0.299 95 G HA3 -0.239 3.721 3.960 0.000 0.000 0.299 95 G C -0.018 174.896 174.900 0.023 0.000 0.990 95 G CA 1.226 46.336 45.100 0.017 0.000 1.118 95 G HN 1.541 nan 8.290 nan 0.000 0.513 96 K N -1.569 118.846 120.400 0.025 0.000 2.842 96 K HA 0.325 4.646 4.320 0.000 0.000 0.291 96 K C -3.463 173.154 176.600 0.029 0.000 1.089 96 K CA -1.547 54.759 56.287 0.031 0.000 0.883 96 K CB 0.183 32.704 32.500 0.035 0.000 1.423 96 K HN -0.072 nan 8.250 nan 0.000 0.368 97 P HA 0.086 nan 4.420 nan 0.000 0.262 97 P C -0.886 176.431 177.300 0.028 0.000 1.199 97 P CA -0.326 62.791 63.100 0.028 0.000 0.763 97 P CB 0.604 32.322 31.700 0.030 0.000 0.790 98 V N 5.953 125.881 119.914 0.023 0.000 2.448 98 V HA 0.393 4.513 4.120 0.000 0.000 0.295 98 V C 0.275 176.378 176.094 0.016 0.000 1.025 98 V CA -0.499 61.814 62.300 0.022 0.000 0.859 98 V CB 1.700 33.536 31.823 0.022 0.000 0.988 98 V HN 0.385 nan 8.190 nan 0.000 0.431 99 I N 3.780 124.357 120.570 0.012 0.000 2.362 99 I HA 0.409 4.579 4.170 0.000 0.000 0.289 99 I C 0.169 176.267 176.117 -0.032 0.000 0.994 99 I CA -0.364 60.931 61.300 -0.007 0.000 1.158 99 I CB 1.746 39.739 38.000 -0.010 0.000 1.315 99 I HN 0.661 nan 8.210 nan 0.000 0.451 100 E N 5.693 125.860 120.200 -0.054 0.000 2.259 100 E HA 0.451 4.801 4.350 0.000 0.000 0.281 100 E C -1.416 175.038 176.600 -0.244 0.000 1.027 100 E CA -0.478 55.841 56.400 -0.135 0.000 0.838 100 E CB 1.453 31.089 29.700 -0.107 0.000 1.066 100 E HN 0.332 nan 8.360 nan 0.000 0.401 101 V N 5.423 125.108 119.914 -0.382 0.000 2.555 101 V HA 0.328 4.448 4.120 0.000 0.000 0.302 101 V C -0.704 174.996 176.094 -0.657 0.000 1.038 101 V CA -0.690 61.318 62.300 -0.486 0.000 0.887 101 V CB 1.756 33.177 31.823 -0.670 0.000 0.991 101 V HN 0.721 nan 8.190 nan 0.000 0.434 102 H N 4.810 123.805 119.070 -0.126 0.000 2.600 102 H HA 0.442 4.998 4.556 0.000 0.000 0.357 102 H C 0.483 175.783 175.328 -0.046 0.000 1.106 102 H CA -0.577 55.437 56.048 -0.056 0.000 1.193 102 H CB 2.470 32.229 29.762 -0.006 0.000 1.594 102 H HN 0.442 nan 8.280 nan 0.000 0.526 103 L N 1.011 122.309 121.223 0.124 0.000 2.027 103 L HA -0.084 4.256 4.340 0.000 0.000 0.206 103 L C 1.261 178.176 176.870 0.075 0.000 1.074 103 L CA 1.343 56.245 54.840 0.103 0.000 0.745 103 L CB -0.072 42.062 42.059 0.125 0.000 0.898 103 L HN 0.600 nan 8.230 nan 0.000 0.433 104 T N -3.161 111.435 114.554 0.071 0.000 2.862 104 T HA 0.134 4.485 4.350 0.000 0.000 0.276 104 T C 0.129 174.821 174.700 -0.014 0.000 0.974 104 T CA -0.755 61.350 62.100 0.008 0.000 0.966 104 T CB 1.182 70.045 68.868 -0.007 0.000 1.072 104 T HN -0.032 nan 8.240 nan 0.000 0.538 105 N N 1.290 119.948 118.700 -0.070 0.000 2.558 105 N HA 0.114 4.854 4.740 0.000 0.000 0.233 105 N C 1.289 176.735 175.510 -0.107 0.000 1.038 105 N CA -0.672 52.323 53.050 -0.091 0.000 0.934 105 N CB 0.164 38.580 38.487 -0.119 0.000 1.175 105 N HN 0.786 nan 8.380 nan 0.000 0.512 106 I N 0.204 120.693 120.570 -0.134 0.000 2.700 106 I HA -0.156 4.014 4.170 0.000 0.000 0.261 106 I C 1.344 177.372 176.117 -0.149 0.000 1.219 106 I CA 0.730 61.934 61.300 -0.160 0.000 1.463 106 I CB 0.081 37.969 38.000 -0.187 0.000 1.092 106 I HN 0.246 nan 8.210 nan 0.000 0.452 107 Q N 2.053 121.784 119.800 -0.116 0.000 2.181 107 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 107 Q C 2.100 178.028 176.000 -0.121 0.000 0.980 107 Q CA 2.010 57.750 55.803 -0.104 0.000 0.862 107 Q CB -0.278 28.414 28.738 -0.076 0.000 0.905 107 Q HN 0.771 nan 8.270 nan 0.000 0.429 108 A N -0.176 122.569 122.820 -0.124 0.000 2.423 108 A HA 0.197 4.517 4.320 0.000 0.000 0.246 108 A C 0.679 178.182 177.584 -0.135 0.000 1.278 108 A CA -0.167 51.800 52.037 -0.117 0.000 0.903 108 A CB 0.228 19.166 19.000 -0.102 0.000 0.997 108 A HN 0.087 nan 8.150 nan 0.000 0.510 109 R N -0.403 119.989 120.500 -0.180 0.000 3.378 109 R HA 0.484 4.824 4.340 0.000 0.000 0.224 109 R C -0.767 175.350 176.300 -0.304 0.000 1.689 109 R CA -0.982 54.985 56.100 -0.222 0.000 0.985 109 R CB 0.078 30.241 30.300 -0.229 0.000 1.957 109 R HN 0.213 nan 8.270 nan 0.000 0.541 110 E N 1.276 121.202 120.200 -0.456 0.000 2.422 110 E HA -0.072 4.278 4.350 0.000 0.000 0.260 110 E C 0.526 176.769 176.600 -0.594 0.000 1.108 110 E CA -0.003 56.052 56.400 -0.576 0.000 0.943 110 E CB 0.449 29.580 29.700 -0.949 0.000 0.961 110 E HN 0.398 nan 8.360 nan 0.000 0.443 111 E N 1.131 121.097 120.200 -0.390 0.000 2.068 111 E HA -0.266 4.084 4.350 0.000 0.000 0.207 111 E C 1.465 177.903 176.600 -0.271 0.000 1.032 111 E CA 2.045 58.295 56.400 -0.250 0.000 0.839 111 E CB -0.360 29.276 29.700 -0.107 0.000 0.758 111 E HN 0.674 nan 8.360 nan 0.000 0.457 112 F N -0.569 119.304 119.950 -0.130 0.000 2.373 112 F HA -0.030 4.497 4.527 0.000 0.000 0.300 112 F C 1.737 177.348 175.800 -0.315 0.000 1.080 112 F CA 0.958 58.863 58.000 -0.157 0.000 1.417 112 F CB -0.490 38.441 39.000 -0.115 0.000 1.070 112 F HN -0.104 nan 8.300 nan 0.000 0.546 113 R N 0.315 120.428 120.500 -0.647 0.000 2.300 113 R HA 0.111 4.451 4.340 0.000 0.000 0.199 113 R C 1.784 177.866 176.300 -0.364 0.000 0.920 113 R CA 0.054 55.643 56.100 -0.851 0.000 1.046 113 R CB -0.038 29.808 30.300 -0.757 0.000 0.984 113 R HN 0.330 nan 8.270 nan 0.000 0.493 114 K N 1.362 121.631 120.400 -0.219 0.000 1.965 114 K HA -0.133 4.187 4.320 0.000 0.000 0.214 114 K C 0.813 177.389 176.600 -0.041 0.000 1.046 114 K CA 1.210 57.425 56.287 -0.120 0.000 0.944 114 K CB -0.353 32.079 32.500 -0.115 0.000 0.726 114 K HN 0.070 nan 8.250 nan 0.000 0.441 115 N N 0.626 119.302 118.700 -0.040 0.000 2.353 115 N HA -0.096 4.645 4.740 0.000 0.000 0.248 115 N C -1.094 174.426 175.510 0.018 0.000 1.240 115 N CA 0.187 53.207 53.050 -0.049 0.000 0.862 115 N CB 0.794 39.197 38.487 -0.142 0.000 1.086 115 N HN -0.035 nan 8.380 nan 0.000 0.453 116 S N 2.646 118.327 115.700 -0.032 0.000 2.596 116 S HA 0.304 4.775 4.470 0.000 0.000 0.318 116 S C 0.127 174.724 174.600 -0.005 0.000 1.097 116 S CA -0.706 57.472 58.200 -0.037 0.000 1.080 116 S CB 0.129 63.347 63.200 0.029 0.000 0.991 116 S HN 0.576 nan 8.310 nan 0.000 0.471 117 Y N 3.150 123.481 120.300 0.052 0.000 2.114 117 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 117 Y C 3.057 178.981 175.900 0.040 0.000 1.143 117 Y CA 2.084 60.211 58.100 0.045 0.000 1.135 117 Y CB -1.215 37.272 38.460 0.044 0.000 0.980 117 Y HN 0.813 nan 8.280 nan 0.000 0.499 118 T N -3.038 111.646 114.554 0.216 0.000 2.833 118 T HA -0.136 4.214 4.350 0.000 0.000 0.269 118 T C 2.315 177.078 174.700 0.105 0.000 1.054 118 T CA 1.249 63.429 62.100 0.134 0.000 1.135 118 T CB -1.114 67.823 68.868 0.116 0.000 0.869 118 T HN 0.373 nan 8.240 nan 0.000 0.466 119 G N 1.280 110.147 108.800 0.111 0.000 2.402 119 G HA2 0.108 4.068 3.960 0.000 0.000 0.216 119 G HA3 0.108 4.068 3.960 0.000 0.000 0.216 119 G C 1.905 176.852 174.900 0.079 0.000 1.162 119 G CA 0.639 45.798 45.100 0.097 0.000 0.777 119 G HN 0.729 nan 8.290 nan 0.000 0.539 120 A N 0.829 123.704 122.820 0.090 0.000 2.019 120 A HA 0.329 4.649 4.320 0.000 0.000 0.219 120 A C 2.655 180.280 177.584 0.069 0.000 1.164 120 A CA 2.106 54.191 52.037 0.080 0.000 0.644 120 A CB -0.417 18.644 19.000 0.100 0.000 0.805 120 A HN 0.675 nan 8.150 nan 0.000 0.449 121 A N -1.110 121.753 122.820 0.072 0.000 1.943 121 A HA 0.155 4.475 4.320 0.000 0.000 0.213 121 A C 1.268 178.877 177.584 0.041 0.000 1.181 121 A CA 0.672 52.740 52.037 0.053 0.000 0.653 121 A CB -0.875 18.155 19.000 0.051 0.000 0.833 121 A HN 0.504 nan 8.150 nan 0.000 0.451 122 C N -0.137 119.188 119.300 0.043 0.000 2.703 122 C HA 0.371 4.831 4.460 0.000 0.000 0.411 122 C C 2.302 177.309 174.990 0.027 0.000 1.290 122 C CA -0.022 59.015 59.018 0.031 0.000 2.054 122 C CB 0.038 27.793 27.740 0.025 0.000 2.732 122 C HN 0.619 nan 8.230 nan 0.000 0.650 123 G N 1.013 109.826 108.800 0.020 0.000 2.448 123 G HA2 0.378 4.339 3.960 0.000 0.000 0.219 123 G HA3 0.378 4.339 3.960 0.000 0.000 0.219 123 G C 0.605 175.514 174.900 0.016 0.000 1.127 123 G CA 1.007 46.117 45.100 0.017 0.000 0.766 123 G HN 1.270 nan 8.290 nan 0.000 0.552 124 G N -2.159 106.650 108.800 0.016 0.000 2.616 124 G HA2 0.472 4.432 3.960 0.000 0.000 0.294 124 G HA3 0.472 4.432 3.960 0.000 0.000 0.294 124 G C -2.061 172.846 174.900 0.011 0.000 1.489 124 G CA -0.405 44.704 45.100 0.015 0.000 0.836 124 G HN 0.468 nan 8.290 nan 0.000 0.527 125 V N 1.208 121.136 119.914 0.023 0.000 2.588 125 V HA 0.588 4.708 4.120 0.000 0.000 0.304 125 V C -0.286 175.834 176.094 0.043 0.000 1.042 125 V CA -0.644 61.674 62.300 0.031 0.000 0.877 125 V CB 1.719 33.590 31.823 0.080 0.000 0.996 125 V HN 0.686 nan 8.190 nan 0.000 0.425 126 I N 5.958 126.537 120.570 0.015 0.000 2.404 126 I HA 0.707 4.877 4.170 0.000 0.000 0.293 126 I C -0.215 175.986 176.117 0.139 0.000 0.992 126 I CA -0.365 60.972 61.300 0.062 0.000 1.149 126 I CB 1.555 39.518 38.000 -0.062 0.000 1.315 126 I HN 0.748 nan 8.210 nan 0.000 0.446 127 M N 3.680 123.443 119.600 0.271 0.000 2.413 127 M HA 0.752 5.232 4.480 0.000 0.000 0.287 127 M C 0.003 176.340 176.300 0.062 0.000 1.186 127 M CA -0.433 54.994 55.300 0.211 0.000 0.927 127 M CB 2.325 35.044 32.600 0.198 0.000 1.715 127 M HN 0.671 nan 8.290 nan 0.000 0.478 128 G N 1.492 110.290 108.800 -0.003 0.000 2.130 128 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 128 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 128 G C -0.406 174.289 174.900 -0.341 0.000 0.999 128 G CA 0.322 45.306 45.100 -0.194 0.000 0.686 128 G HN 0.771 nan 8.290 nan 0.000 0.515 129 F N 1.100 121.043 119.950 -0.012 0.000 2.678 129 F HA 0.438 4.965 4.527 0.000 0.000 0.305 129 F C 1.987 177.785 175.800 -0.003 0.000 1.090 129 F CA 0.857 58.847 58.000 -0.016 0.000 1.272 129 F CB 0.655 39.634 39.000 -0.034 0.000 1.060 129 F HN 0.684 nan 8.300 nan 0.000 0.576 130 G N 1.774 110.651 108.800 0.128 0.000 2.578 130 G HA2 -0.325 3.636 3.960 0.000 0.000 0.284 130 G HA3 -0.325 3.636 3.960 0.000 0.000 0.284 130 G C -1.736 173.262 174.900 0.163 0.000 1.283 130 G CA -0.022 45.149 45.100 0.118 0.000 0.944 130 G HN 0.178 nan 8.290 nan 0.000 0.558 131 P HA 0.018 nan 4.420 nan 0.000 0.217 131 P C 2.234 179.653 177.300 0.198 0.000 1.151 131 P CA 1.194 64.446 63.100 0.253 0.000 0.828 131 P CB -0.059 31.723 31.700 0.136 0.000 0.788 132 L N 0.394 121.684 121.223 0.112 0.000 2.171 132 L HA -0.194 4.146 4.340 0.000 0.000 0.216 132 L C 2.125 178.959 176.870 -0.059 0.000 1.084 132 L CA 2.424 57.281 54.840 0.028 0.000 0.771 132 L CB -1.711 40.381 42.059 0.054 0.000 0.890 132 L HN 0.009 nan 8.230 nan 0.000 0.437 133 G N -2.117 106.670 108.800 -0.020 0.000 2.450 133 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 133 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 133 G C 1.361 176.134 174.900 -0.212 0.000 1.130 133 G CA 1.053 46.057 45.100 -0.160 0.000 0.760 133 G HN 0.534 nan 8.290 nan 0.000 0.557 134 Y N 0.939 121.198 120.300 -0.069 0.000 2.114 134 Y HA -0.119 4.432 4.550 0.000 0.000 0.284 134 Y C 2.966 178.766 175.900 -0.167 0.000 1.143 134 Y CA 1.407 59.468 58.100 -0.065 0.000 1.135 134 Y CB -0.282 38.178 38.460 0.000 0.000 0.980 134 Y HN 0.089 nan 8.280 nan 0.000 0.499 135 N N 0.049 118.664 118.700 -0.142 0.000 2.061 135 N HA -0.217 4.523 4.740 0.000 0.000 0.193 135 N C 1.768 176.927 175.510 -0.585 0.000 1.030 135 N CA 1.802 54.489 53.050 -0.606 0.000 0.856 135 N CB -0.549 37.445 38.487 -0.822 0.000 1.023 135 N HN 0.351 nan 8.380 nan 0.000 0.424 136 M N 0.134 119.504 119.600 -0.383 0.000 2.116 136 M HA -0.242 4.238 4.480 0.000 0.000 0.255 136 M C 2.096 178.280 176.300 -0.193 0.000 1.075 136 M CA 1.921 57.045 55.300 -0.293 0.000 1.087 136 M CB -0.425 31.963 32.600 -0.353 0.000 1.340 136 M HN 0.211 nan 8.290 nan 0.000 0.402 137 A N 0.510 123.236 122.820 -0.155 0.000 1.854 137 A HA -0.069 4.251 4.320 0.000 0.000 0.214 137 A C 2.099 179.672 177.584 -0.018 0.000 1.192 137 A CA 1.151 53.143 52.037 -0.075 0.000 0.611 137 A CB -0.871 18.098 19.000 -0.051 0.000 0.832 137 A HN 0.435 nan 8.150 nan 0.000 0.442 138 L N -1.018 120.202 121.223 -0.005 0.000 1.997 138 L HA -0.320 4.020 4.340 0.000 0.000 0.216 138 L C 2.868 179.811 176.870 0.121 0.000 1.074 138 L CA 2.133 57.020 54.840 0.079 0.000 0.763 138 L CB -0.568 41.570 42.059 0.133 0.000 0.890 138 L HN 0.508 nan 8.230 nan 0.000 0.434 139 M N -0.583 119.073 119.600 0.093 0.000 2.108 139 M HA -0.291 4.189 4.480 0.000 0.000 0.257 139 M C 2.291 178.635 176.300 0.074 0.000 1.071 139 M CA 2.425 57.815 55.300 0.150 0.000 1.093 139 M CB -0.264 32.387 32.600 0.086 0.000 1.345 139 M HN 0.390 nan 8.290 nan 0.000 0.403 140 A N -0.381 122.452 122.820 0.023 0.000 1.874 140 A HA -0.171 4.149 4.320 0.000 0.000 0.214 140 A C 1.970 179.571 177.584 0.028 0.000 1.189 140 A CA 1.479 53.524 52.037 0.013 0.000 0.615 140 A CB -0.637 18.356 19.000 -0.013 0.000 0.830 140 A HN 0.545 nan 8.150 nan 0.000 0.443 141 M N 0.048 119.669 119.600 0.035 0.000 2.082 141 M HA -0.154 4.326 4.480 0.000 0.000 0.258 141 M C 1.980 178.307 176.300 0.046 0.000 1.071 141 M CA 1.978 57.303 55.300 0.041 0.000 1.103 141 M CB -0.823 31.807 32.600 0.050 0.000 1.307 141 M HN 0.136 nan 8.290 nan 0.000 0.409 142 V N 1.076 121.027 119.914 0.062 0.000 2.277 142 V HA -0.412 3.709 4.120 0.000 0.000 0.253 142 V C 2.311 178.431 176.094 0.043 0.000 1.067 142 V CA 2.431 64.766 62.300 0.058 0.000 1.047 142 V CB -1.023 30.848 31.823 0.081 0.000 0.649 142 V HN 0.579 nan 8.190 nan 0.000 0.447 143 N N -0.395 118.330 118.700 0.041 0.000 2.120 143 N HA -0.124 4.617 4.740 0.000 0.000 0.188 143 N C 1.758 177.282 175.510 0.023 0.000 1.024 143 N CA 1.907 54.974 53.050 0.029 0.000 0.852 143 N CB -0.168 38.333 38.487 0.024 0.000 1.003 143 N HN 0.459 nan 8.380 nan 0.000 0.424 144 I N 1.266 121.849 120.570 0.022 0.000 2.286 144 I HA -0.185 3.985 4.170 0.000 0.000 0.245 144 I C 2.293 178.427 176.117 0.028 0.000 1.104 144 I CA 0.662 61.973 61.300 0.018 0.000 1.397 144 I CB -0.204 37.806 38.000 0.016 0.000 1.072 144 I HN 0.067 nan 8.210 nan 0.000 0.417 145 L N 0.609 121.851 121.223 0.032 0.000 2.046 145 L HA -0.204 4.136 4.340 0.000 0.000 0.208 145 L C 2.879 179.771 176.870 0.036 0.000 1.077 145 L CA 1.407 56.269 54.840 0.035 0.000 0.747 145 L CB -0.743 41.335 42.059 0.032 0.000 0.896 145 L HN 0.288 nan 8.230 nan 0.000 0.432 146 A N -0.253 122.586 122.820 0.032 0.000 1.902 146 A HA -0.267 4.054 4.320 0.000 0.000 0.217 146 A C 2.210 179.818 177.584 0.040 0.000 1.181 146 A CA 1.992 54.047 52.037 0.031 0.000 0.623 146 A CB -0.415 18.600 19.000 0.026 0.000 0.818 146 A HN 0.446 nan 8.150 nan 0.000 0.443 147 E N -0.885 119.338 120.200 0.038 0.000 2.033 147 E HA -0.096 4.255 4.350 0.000 0.000 0.189 147 E C 2.124 178.774 176.600 0.083 0.000 0.979 147 E CA 0.948 57.373 56.400 0.042 0.000 0.802 147 E CB -0.192 29.514 29.700 0.010 0.000 0.763 147 E HN 0.597 nan 8.360 nan 0.000 0.449 148 M N 0.608 120.258 119.600 0.083 0.000 2.113 148 M HA -0.287 4.193 4.480 0.000 0.000 0.255 148 M C 2.280 178.677 176.300 0.161 0.000 1.073 148 M CA 1.741 57.126 55.300 0.141 0.000 1.091 148 M CB -0.302 32.356 32.600 0.097 0.000 1.309 148 M HN -0.002 nan 8.290 nan 0.000 0.407 149 K N -0.122 120.335 120.400 0.095 0.000 2.103 149 K HA -0.140 4.181 4.320 0.000 0.000 0.207 149 K C 2.045 178.687 176.600 0.069 0.000 1.048 149 K CA 1.551 57.877 56.287 0.065 0.000 0.930 149 K CB -0.322 32.202 32.500 0.041 0.000 0.716 149 K HN 0.375 nan 8.250 nan 0.000 0.444 150 A N 0.855 123.729 122.820 0.090 0.000 1.902 150 A HA -0.173 4.148 4.320 0.000 0.000 0.217 150 A C 1.992 179.658 177.584 0.137 0.000 1.181 150 A CA 1.188 53.280 52.037 0.093 0.000 0.623 150 A CB -0.634 18.419 19.000 0.088 0.000 0.818 150 A HN 0.380 nan 8.150 nan 0.000 0.443 151 F N 0.480 120.431 119.950 0.003 0.000 2.128 151 F HA -0.148 4.379 4.527 0.000 0.000 0.295 151 F C 2.433 178.234 175.800 0.002 0.000 1.100 151 F CA 1.703 59.705 58.000 0.003 0.000 1.260 151 F CB -0.164 38.838 39.000 0.004 0.000 1.009 151 F HN 0.255 nan 8.300 nan 0.000 0.476 152 Q N 0.201 119.912 119.800 -0.148 0.000 2.439 152 Q HA -0.178 4.162 4.340 0.000 0.000 0.211 152 Q C 1.454 177.357 176.000 -0.162 0.000 0.978 152 Q CA 1.568 57.233 55.803 -0.230 0.000 0.897 152 Q CB -0.170 28.518 28.738 -0.084 0.000 0.956 152 Q HN 0.623 nan 8.270 nan 0.000 0.483 153 E N -0.067 120.076 120.200 -0.095 0.000 2.307 153 E HA 0.073 4.423 4.350 0.000 0.000 0.195 153 E C 1.814 178.377 176.600 -0.062 0.000 0.975 153 E CA 0.431 56.794 56.400 -0.061 0.000 0.878 153 E CB 0.139 29.826 29.700 -0.020 0.000 0.845 153 E HN 0.302 nan 8.360 nan 0.000 0.488 154 A N 1.572 124.354 122.820 -0.063 0.000 1.845 154 A HA -0.259 4.061 4.320 0.000 0.000 0.215 154 A C 2.131 179.658 177.584 -0.096 0.000 1.195 154 A CA 1.579 53.593 52.037 -0.037 0.000 0.616 154 A CB -0.426 18.608 19.000 0.056 0.000 0.832 154 A HN 0.100 nan 8.150 nan 0.000 0.443 155 Q N -0.377 119.287 119.800 -0.226 0.000 1.969 155 Q HA -0.143 4.197 4.340 0.000 0.000 0.198 155 Q C 1.893 177.804 176.000 -0.149 0.000 0.978 155 Q CA 1.795 57.465 55.803 -0.221 0.000 0.830 155 Q CB -0.193 28.313 28.738 -0.386 0.000 0.896 155 Q HN 0.737 nan 8.270 nan 0.000 0.431 156 K N -0.174 120.131 120.400 -0.159 0.000 2.589 156 K HA -0.144 4.177 4.320 0.000 0.000 0.195 156 K C 0.725 177.284 176.600 -0.069 0.000 1.042 156 K CA 1.670 57.897 56.287 -0.101 0.000 0.940 156 K CB -0.090 32.354 32.500 -0.093 0.000 0.776 156 K HN 0.136 nan 8.250 nan 0.000 0.487 157 N N -0.445 118.215 118.700 -0.067 0.000 2.415 157 N HA 0.041 4.781 4.740 0.000 0.000 0.174 157 N C -0.246 175.242 175.510 -0.036 0.000 1.048 157 N CA -0.004 53.020 53.050 -0.044 0.000 0.895 157 N CB 0.328 38.794 38.487 -0.035 0.000 1.036 157 N HN 0.225 nan 8.380 nan 0.000 0.449 158 N N 0.000 118.674 118.700 -0.043 0.000 1.763 158 N HA 0.000 4.740 4.740 0.000 0.000 0.220 158 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 158 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667