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 3i20_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 E N 3.836 124.005 120.200 -0.051 0.000 2.288 2 E HA 0.640 4.990 4.350 0.000 0.000 0.268 2 E C -1.298 175.253 176.600 -0.083 0.000 0.885 2 E CA -0.663 55.697 56.400 -0.067 0.000 0.767 2 E CB 2.799 32.474 29.700 -0.042 0.000 1.220 2 E HN 0.718 nan 8.360 nan 0.000 0.427 3 L N 1.874 123.035 121.223 -0.104 0.000 2.318 3 L HA 0.288 4.628 4.340 0.000 0.000 0.277 3 L C -0.248 176.583 176.870 -0.065 0.000 1.008 3 L CA -0.993 53.786 54.840 -0.101 0.000 0.846 3 L CB 1.708 43.668 42.059 -0.165 0.000 1.220 3 L HN 0.195 nan 8.230 nan 0.000 0.423 4 V N 5.308 125.196 119.914 -0.043 0.000 2.441 4 V HA -0.112 4.008 4.120 0.000 0.000 0.279 4 V C 0.873 176.952 176.094 -0.025 0.000 0.990 4 V CA 0.230 62.513 62.300 -0.028 0.000 1.116 4 V CB 0.175 31.987 31.823 -0.019 0.000 0.977 4 V HN 0.520 nan 8.190 nan 0.000 0.470 5 L N 7.041 128.250 121.223 -0.023 0.000 2.699 5 L HA 0.026 4.366 4.340 0.000 0.000 0.283 5 L C 1.617 178.486 176.870 -0.003 0.000 1.166 5 L CA 0.537 55.368 54.840 -0.014 0.000 1.043 5 L CB -0.622 41.429 42.059 -0.013 0.000 1.369 5 L HN 0.782 nan 8.230 nan 0.000 0.462 6 K N 1.741 122.142 120.400 0.002 0.000 2.391 6 K HA -0.387 3.933 4.320 0.000 0.000 0.176 6 K C 1.160 177.764 176.600 0.006 0.000 0.702 6 K CA 2.844 59.137 56.287 0.009 0.000 0.958 6 K CB -0.363 32.151 32.500 0.023 0.000 0.547 6 K HN 0.863 nan 8.250 nan 0.000 0.891 7 D N -0.259 120.145 120.400 0.008 0.000 2.394 7 D HA 0.021 4.661 4.640 0.000 0.000 0.237 7 D C 0.690 176.990 176.300 0.000 0.000 1.028 7 D CA 0.898 54.900 54.000 0.004 0.000 0.937 7 D CB -1.041 39.762 40.800 0.004 0.000 1.072 7 D HN 0.484 nan 8.370 nan 0.000 0.457 8 A N 1.551 124.372 122.820 0.001 0.000 2.888 8 A HA -0.021 4.299 4.320 0.000 0.000 0.290 8 A C 0.484 178.065 177.584 -0.004 0.000 1.736 8 A CA 0.191 52.227 52.037 -0.002 0.000 1.244 8 A CB -1.302 17.697 19.000 -0.001 0.000 0.973 8 A HN 0.337 nan 8.150 nan 0.000 0.595 9 Q N 1.950 121.746 119.800 -0.006 0.000 2.478 9 Q HA 0.131 4.471 4.340 0.000 0.000 0.323 9 Q C 0.508 176.502 176.000 -0.010 0.000 1.087 9 Q CA 1.437 57.235 55.803 -0.008 0.000 1.056 9 Q CB 0.280 29.014 28.738 -0.007 0.000 1.018 9 Q HN 0.667 nan 8.270 nan 0.000 0.387 10 S N 2.568 118.260 115.700 -0.013 0.000 2.842 10 S HA 0.443 4.913 4.470 0.000 0.000 0.240 10 S C -0.843 173.743 174.600 -0.022 0.000 0.987 10 S CA 0.563 58.754 58.200 -0.016 0.000 1.166 10 S CB -0.462 62.730 63.200 -0.014 0.000 0.942 10 S HN 1.795 nan 8.310 nan 0.000 0.403 11 A N 1.870 124.673 122.820 -0.028 0.000 2.423 11 A HA -0.073 4.247 4.320 0.000 0.000 0.682 11 A C 0.468 178.023 177.584 -0.049 0.000 0.145 11 A CA 0.659 52.672 52.037 -0.040 0.000 0.058 11 A CB -1.334 17.645 19.000 -0.034 0.000 3.950 11 A HN 0.695 nan 8.150 nan 0.000 0.545 12 L N 1.869 123.048 121.223 -0.074 0.000 2.316 12 L HA 0.177 4.517 4.340 0.000 0.000 0.207 12 L C 1.082 177.900 176.870 -0.088 0.000 1.070 12 L CA 2.679 57.469 54.840 -0.084 0.000 0.820 12 L CB -0.871 41.120 42.059 -0.114 0.000 0.992 12 L HN 1.549 nan 8.230 nan 0.000 0.466 13 T N 0.215 114.707 114.554 -0.103 0.000 1.531 13 T HA -0.073 4.277 4.350 0.000 0.000 0.660 13 T C -0.372 174.264 174.700 -0.106 0.000 0.951 13 T CA 0.529 62.578 62.100 -0.085 0.000 3.499 13 T CB -1.357 67.482 68.868 -0.048 0.000 2.021 13 T HN 0.262 nan 8.240 nan 0.000 0.423 14 V N -0.031 119.805 119.914 -0.129 0.000 3.141 14 V HA 0.909 5.029 4.120 0.000 0.000 0.312 14 V C 0.520 176.627 176.094 0.022 0.000 1.157 14 V CA -1.292 60.930 62.300 -0.130 0.000 1.041 14 V CB 2.385 33.903 31.823 -0.508 0.000 1.071 14 V HN 0.733 nan 8.190 nan 0.000 0.441 15 S N 0.936 116.723 115.700 0.145 0.000 2.481 15 S HA 0.083 4.553 4.470 0.000 0.000 0.282 15 S C 1.067 175.787 174.600 0.201 0.000 1.243 15 S CA 0.292 58.587 58.200 0.158 0.000 1.078 15 S CB 0.358 63.654 63.200 0.161 0.000 0.916 15 S HN 1.001 nan 8.310 nan 0.000 0.495 16 E N 2.969 123.240 120.200 0.119 0.000 2.209 16 E HA -0.192 4.158 4.350 0.000 0.000 0.196 16 E C 1.728 178.391 176.600 0.105 0.000 0.993 16 E CA 1.561 58.029 56.400 0.113 0.000 0.819 16 E CB -0.056 29.684 29.700 0.066 0.000 0.745 16 E HN 0.845 nan 8.360 nan 0.000 0.477 17 T N -2.525 112.076 114.554 0.080 0.000 3.055 17 T HA -0.070 4.280 4.350 0.000 0.000 0.265 17 T C 1.738 176.441 174.700 0.004 0.000 1.111 17 T CA 1.236 63.359 62.100 0.039 0.000 1.118 17 T CB -0.051 68.832 68.868 0.025 0.000 0.909 17 T HN 0.180 nan 8.240 nan 0.000 0.501 18 T N -2.615 111.942 114.554 0.006 0.000 3.091 18 T HA 0.430 4.780 4.350 0.000 0.000 0.277 18 T C 0.512 174.939 174.700 -0.454 0.000 0.996 18 T CA -0.615 61.370 62.100 -0.192 0.000 0.897 18 T CB -0.218 68.516 68.868 -0.224 0.000 1.109 18 T HN 0.300 nan 8.240 nan 0.000 0.534 19 F N 0.201 120.156 119.950 0.008 0.000 2.964 19 F HA 0.515 5.042 4.527 0.000 0.000 0.371 19 F C 1.726 177.533 175.800 0.012 0.000 1.026 19 F CA -0.424 57.581 58.000 0.007 0.000 1.106 19 F CB 1.108 40.110 39.000 0.003 0.000 1.135 19 F HN 0.307 nan 8.300 nan 0.000 0.557 20 G N 1.015 109.911 108.800 0.160 0.000 4.238 20 G HA2 0.245 4.205 3.960 0.000 0.000 0.292 20 G HA3 0.245 4.205 3.960 0.000 0.000 0.292 20 G C -0.077 174.863 174.900 0.067 0.000 1.036 20 G CA -0.442 44.721 45.100 0.104 0.000 0.812 20 G HN 0.141 nan 8.290 nan 0.000 0.489 21 R N -0.093 120.438 120.500 0.052 0.000 2.532 21 R HA 0.469 4.809 4.340 0.000 0.000 0.272 21 R C -1.154 175.182 176.300 0.060 0.000 1.032 21 R CA -0.697 55.426 56.100 0.040 0.000 1.089 21 R CB 0.962 31.271 30.300 0.015 0.000 1.098 21 R HN -0.112 nan 8.270 nan 0.000 0.526 22 D N 1.374 121.806 120.400 0.053 0.000 2.399 22 D HA -0.019 4.621 4.640 0.000 0.000 0.241 22 D C -0.753 175.610 176.300 0.106 0.000 1.133 22 D CA 0.270 54.315 54.000 0.076 0.000 0.890 22 D CB 0.568 41.396 40.800 0.046 0.000 1.201 22 D HN 0.350 nan 8.370 nan 0.000 0.432 23 F N 2.176 122.119 119.950 -0.011 0.000 2.413 23 F HA 0.075 4.602 4.527 0.000 0.000 0.359 23 F C 0.864 176.658 175.800 -0.011 0.000 1.122 23 F CA -0.564 57.428 58.000 -0.014 0.000 1.160 23 F CB -0.043 38.950 39.000 -0.012 0.000 1.146 23 F HN 0.195 nan 8.300 nan 0.000 0.514 24 N N 5.071 123.413 118.700 -0.596 0.000 3.298 24 N HA -0.010 4.730 4.740 0.000 0.000 0.292 24 N C 1.347 176.469 175.510 -0.646 0.000 1.271 24 N CA -0.045 52.733 53.050 -0.453 0.000 1.184 24 N CB 0.103 38.431 38.487 -0.265 0.000 1.452 24 N HN 0.906 nan 8.380 nan 0.000 0.534 25 E N 1.804 121.573 120.200 -0.717 0.000 2.164 25 E HA -0.331 4.019 4.350 0.000 0.000 0.206 25 E C 1.662 178.126 176.600 -0.227 0.000 1.032 25 E CA 1.748 57.845 56.400 -0.506 0.000 0.832 25 E CB -0.006 29.676 29.700 -0.031 0.000 0.742 25 E HN 0.718 nan 8.360 nan 0.000 0.460 26 A N 1.001 123.720 122.820 -0.169 0.000 1.849 26 A HA -0.236 4.084 4.320 0.000 0.000 0.217 26 A C 2.200 179.768 177.584 -0.027 0.000 1.202 26 A CA 1.833 53.826 52.037 -0.075 0.000 0.629 26 A CB -1.028 17.929 19.000 -0.072 0.000 0.834 26 A HN 0.426 nan 8.150 nan 0.000 0.447 27 L N -0.273 120.893 121.223 -0.096 0.000 2.012 27 L HA -0.123 4.217 4.340 0.000 0.000 0.210 27 L C 2.419 179.257 176.870 -0.054 0.000 1.073 27 L CA 2.499 57.298 54.840 -0.069 0.000 0.748 27 L CB -0.707 41.289 42.059 -0.105 0.000 0.891 27 L HN 0.239 nan 8.230 nan 0.000 0.431 28 V N -0.723 119.118 119.914 -0.122 0.000 2.343 28 V HA -0.348 3.772 4.120 0.000 0.000 0.247 28 V C 2.549 178.661 176.094 0.031 0.000 1.051 28 V CA 2.264 64.530 62.300 -0.057 0.000 1.036 28 V CB -0.650 31.135 31.823 -0.062 0.000 0.654 28 V HN 0.888 nan 8.190 nan 0.000 0.451 29 H N 0.408 119.457 119.070 -0.034 0.000 2.257 29 H HA -0.307 4.249 4.556 0.000 0.000 0.292 29 H C 2.328 177.664 175.328 0.014 0.000 1.075 29 H CA 2.969 59.019 56.048 0.004 0.000 1.212 29 H CB -0.556 29.203 29.762 -0.005 0.000 1.354 29 H HN 0.588 nan 8.280 nan 0.000 0.497 30 Q N -0.203 119.624 119.800 0.045 0.000 2.118 30 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 30 Q C 2.307 178.293 176.000 -0.022 0.000 0.998 30 Q CA 2.947 58.750 55.803 -0.000 0.000 0.872 30 Q CB -0.215 28.554 28.738 0.052 0.000 0.925 30 Q HN 0.439 nan 8.270 nan 0.000 0.414 31 V N 0.564 120.488 119.914 0.016 0.000 2.223 31 V HA -0.276 3.844 4.120 0.000 0.000 0.244 31 V C 2.498 178.641 176.094 0.082 0.000 1.045 31 V CA 1.846 64.191 62.300 0.074 0.000 1.000 31 V CB -1.353 30.524 31.823 0.089 0.000 0.635 31 V HN 0.586 nan 8.190 nan 0.000 0.445 32 V N -1.049 118.885 119.914 0.035 0.000 2.317 32 V HA -0.256 3.864 4.120 0.000 0.000 0.251 32 V C 2.265 178.366 176.094 0.012 0.000 1.065 32 V CA 2.333 64.650 62.300 0.029 0.000 1.049 32 V CB -1.309 30.500 31.823 -0.024 0.000 0.651 32 V HN 0.297 nan 8.190 nan 0.000 0.450 33 V N 0.954 120.799 119.914 -0.114 0.000 2.392 33 V HA -0.182 3.938 4.120 0.000 0.000 0.249 33 V C 2.905 178.989 176.094 -0.016 0.000 1.059 33 V CA 2.302 64.524 62.300 -0.130 0.000 1.051 33 V CB -1.078 30.579 31.823 -0.277 0.000 0.658 33 V HN 0.736 nan 8.190 nan 0.000 0.455 34 A N -2.376 120.457 122.820 0.021 0.000 2.208 34 A HA -0.051 4.269 4.320 0.000 0.000 0.209 34 A C 1.920 179.546 177.584 0.070 0.000 1.161 34 A CA 0.625 52.685 52.037 0.040 0.000 0.782 34 A CB -0.405 18.619 19.000 0.040 0.000 0.816 34 A HN 0.616 nan 8.150 nan 0.000 0.477 35 Y N -0.120 120.184 120.300 0.006 0.000 2.301 35 Y HA 0.242 4.792 4.550 0.000 0.000 0.295 35 Y C 2.486 178.392 175.900 0.010 0.000 1.119 35 Y CA 0.658 58.771 58.100 0.021 0.000 1.162 35 Y CB -0.298 38.189 38.460 0.044 0.000 1.046 35 Y HN 0.266 nan 8.280 nan 0.000 0.538 36 A N 1.085 124.054 122.820 0.249 0.000 1.898 36 A HA 0.153 4.473 4.320 0.000 0.000 0.216 36 A C 1.668 179.289 177.584 0.061 0.000 1.181 36 A CA 0.842 52.974 52.037 0.158 0.000 0.620 36 A CB -1.436 17.615 19.000 0.084 0.000 0.819 36 A HN 0.418 nan 8.150 nan 0.000 0.442 37 A N -2.264 120.574 122.820 0.030 0.000 2.366 37 A HA 0.441 4.761 4.320 0.000 0.000 0.250 37 A C 1.804 179.386 177.584 -0.003 0.000 1.099 37 A CA 0.476 52.519 52.037 0.010 0.000 0.794 37 A CB -0.759 18.249 19.000 0.014 0.000 1.056 37 A HN 2.018 nan 8.150 nan 0.000 0.499 38 G N -1.091 107.724 108.800 0.025 0.000 2.216 38 G HA2 -0.119 3.841 3.960 0.000 0.000 0.269 38 G HA3 -0.119 3.841 3.960 0.000 0.000 0.269 38 G C 1.037 175.903 174.900 -0.058 0.000 0.981 38 G CA 1.464 46.558 45.100 -0.010 0.000 0.658 38 G HN 1.986 nan 8.290 nan 0.000 0.539 39 A N -0.417 122.376 122.820 -0.046 0.000 2.178 39 A HA 0.418 4.738 4.320 0.000 0.000 0.211 39 A C 1.573 179.166 177.584 0.015 0.000 1.157 39 A CA 0.497 52.517 52.037 -0.027 0.000 0.780 39 A CB 0.045 19.058 19.000 0.021 0.000 0.828 39 A HN 0.438 nan 8.150 nan 0.000 0.476 40 R N 0.779 121.298 120.500 0.031 0.000 2.694 40 R HA 0.238 4.578 4.340 0.000 0.000 0.268 40 R C 0.083 176.426 176.300 0.073 0.000 1.061 40 R CA 0.125 56.262 56.100 0.063 0.000 1.133 40 R CB 0.366 30.729 30.300 0.105 0.000 1.020 40 R HN 0.757 nan 8.270 nan 0.000 0.475 41 Q N -0.105 119.739 119.800 0.074 0.000 2.297 41 Q HA 0.517 4.857 4.340 0.000 0.000 0.269 41 Q C 0.193 176.248 176.000 0.092 0.000 1.051 41 Q CA -0.924 54.916 55.803 0.060 0.000 0.869 41 Q CB 1.673 30.431 28.738 0.033 0.000 1.346 41 Q HN 0.573 nan 8.270 nan 0.000 0.457 42 G N 0.501 109.329 108.800 0.046 0.000 2.542 42 G HA2 0.224 4.184 3.960 0.000 0.000 0.211 42 G HA3 0.224 4.184 3.960 0.000 0.000 0.211 42 G C -0.235 174.691 174.900 0.044 0.000 1.702 42 G CA 0.398 45.519 45.100 0.035 0.000 0.935 42 G HN 1.484 nan 8.290 nan 0.000 0.509 43 T N -1.277 113.287 114.554 0.016 0.000 1.190 43 T HA -0.111 4.239 4.350 0.000 0.000 0.698 43 T C -0.376 174.342 174.700 0.030 0.000 0.975 43 T CA 0.796 62.908 62.100 0.019 0.000 3.698 43 T CB -0.937 67.944 68.868 0.021 0.000 2.099 43 T HN 0.745 nan 8.240 nan 0.000 0.381 44 R N 1.880 122.394 120.500 0.025 0.000 2.604 44 R HA 0.750 5.090 4.340 0.000 0.000 0.261 44 R C 0.548 176.863 176.300 0.026 0.000 1.080 44 R CA -0.046 56.073 56.100 0.032 0.000 0.917 44 R CB 1.828 32.156 30.300 0.046 0.000 1.252 44 R HN 0.892 nan 8.270 nan 0.000 0.456 45 A N 2.265 125.102 122.820 0.028 0.000 3.720 45 A HA 0.261 4.581 4.320 0.000 0.000 0.157 45 A C -0.522 177.077 177.584 0.025 0.000 1.736 45 A CA 0.514 52.565 52.037 0.023 0.000 1.289 45 A CB -0.405 18.609 19.000 0.023 0.000 1.598 45 A HN 0.753 nan 8.150 nan 0.000 0.692 46 Q N -1.031 118.784 119.800 0.026 0.000 3.239 46 Q HA -0.188 4.152 4.340 0.000 0.000 0.041 46 Q C -1.244 174.767 176.000 0.018 0.000 1.715 46 Q CA 1.225 57.044 55.803 0.025 0.000 0.238 46 Q CB -0.814 27.945 28.738 0.035 0.000 0.600 46 Q HN 0.654 nan 8.270 nan 0.000 0.326 47 K N 1.386 121.793 120.400 0.012 0.000 2.156 47 K HA 0.606 4.926 4.320 0.000 0.000 0.250 47 K C 0.413 177.009 176.600 -0.007 0.000 0.955 47 K CA -0.155 56.132 56.287 0.001 0.000 0.855 47 K CB 1.645 34.145 32.500 -0.001 0.000 1.101 47 K HN 0.844 nan 8.250 nan 0.000 0.434 48 T N -2.078 112.463 114.554 -0.021 0.000 2.912 48 T HA 0.184 4.534 4.350 0.000 0.000 0.280 48 T C 1.084 175.754 174.700 -0.049 0.000 0.989 48 T CA -0.871 61.203 62.100 -0.043 0.000 0.995 48 T CB 1.030 69.862 68.868 -0.060 0.000 1.077 48 T HN 0.729 nan 8.240 nan 0.000 0.531 49 R N 0.616 121.076 120.500 -0.068 0.000 2.371 49 R HA 0.010 4.350 4.340 0.000 0.000 0.226 49 R C 1.799 178.057 176.300 -0.070 0.000 1.132 49 R CA 1.217 57.274 56.100 -0.072 0.000 1.027 49 R CB -0.873 29.368 30.300 -0.098 0.000 0.848 49 R HN 0.611 nan 8.270 nan 0.000 0.479 50 A N 1.966 124.749 122.820 -0.062 0.000 1.984 50 A HA -0.073 4.247 4.320 0.000 0.000 0.214 50 A C 1.346 178.905 177.584 -0.042 0.000 1.173 50 A CA 0.697 52.701 52.037 -0.055 0.000 0.673 50 A CB 0.032 19.001 19.000 -0.052 0.000 0.830 50 A HN 0.609 nan 8.150 nan 0.000 0.453 51 E N -0.087 120.092 120.200 -0.034 0.000 2.685 51 E HA 0.359 4.709 4.350 0.000 0.000 0.208 51 E C -1.028 175.562 176.600 -0.018 0.000 0.996 51 E CA -0.214 56.171 56.400 -0.024 0.000 1.054 51 E CB 0.386 30.074 29.700 -0.019 0.000 1.075 51 E HN 0.126 nan 8.360 nan 0.000 0.460 52 V N 2.027 121.928 119.914 -0.022 0.000 2.347 52 V HA 0.125 4.245 4.120 0.000 0.000 0.280 52 V C 0.382 176.467 176.094 -0.014 0.000 1.021 52 V CA -0.749 61.543 62.300 -0.013 0.000 0.847 52 V CB 1.147 32.963 31.823 -0.012 0.000 0.990 52 V HN 0.248 nan 8.190 nan 0.000 0.444 53 T N 4.828 119.377 114.554 -0.007 0.000 2.596 53 T HA 0.345 4.695 4.350 0.000 0.000 0.252 53 T C 0.753 175.449 174.700 -0.007 0.000 1.033 53 T CA 1.000 63.096 62.100 -0.007 0.000 1.215 53 T CB -0.205 68.663 68.868 -0.000 0.000 1.011 53 T HN 1.175 nan 8.240 nan 0.000 0.498 54 G N 1.768 110.559 108.800 -0.015 0.000 2.529 54 G HA2 0.647 4.607 3.960 0.000 0.000 0.238 54 G HA3 0.647 4.607 3.960 0.000 0.000 0.238 54 G C -1.038 173.846 174.900 -0.027 0.000 1.207 54 G CA -0.187 44.902 45.100 -0.018 0.000 0.928 54 G HN 1.124 nan 8.290 nan 0.000 0.495 55 S N -1.666 114.011 115.700 -0.038 0.000 2.556 55 S HA 0.586 5.056 4.470 0.000 0.000 0.271 55 S C 0.979 175.538 174.600 -0.067 0.000 1.135 55 S CA 0.647 58.821 58.200 -0.044 0.000 0.858 55 S CB 1.426 64.606 63.200 -0.033 0.000 1.114 55 S HN 1.916 nan 8.310 nan 0.000 0.468 56 G N 0.695 109.454 108.800 -0.069 0.000 2.625 56 G HA2 -0.017 3.943 3.960 0.000 0.000 0.214 56 G HA3 -0.017 3.943 3.960 0.000 0.000 0.214 56 G C 0.464 175.301 174.900 -0.104 0.000 1.132 56 G CA 0.380 45.426 45.100 -0.090 0.000 0.782 56 G HN 0.871 nan 8.290 nan 0.000 0.538 57 K N 0.607 120.956 120.400 -0.086 0.000 2.440 57 K HA 0.093 4.413 4.320 0.000 0.000 0.270 57 K C 0.322 176.841 176.600 -0.135 0.000 0.980 57 K CA -0.136 56.099 56.287 -0.087 0.000 0.953 57 K CB 0.341 32.809 32.500 -0.053 0.000 0.925 57 K HN -0.005 nan 8.250 nan 0.000 0.497 58 K N 4.941 125.257 120.400 -0.139 0.000 2.263 58 K HA 0.119 4.439 4.320 0.000 0.000 0.282 58 K C -2.006 174.461 176.600 -0.221 0.000 1.089 58 K CA -2.073 54.081 56.287 -0.221 0.000 0.907 58 K CB 0.851 33.235 32.500 -0.193 0.000 1.148 58 K HN 0.421 nan 8.250 nan 0.000 0.470 59 P HA -0.219 nan 4.420 nan 0.000 0.218 59 P C -0.435 176.877 177.300 0.020 0.000 1.132 59 P CA 1.755 64.738 63.100 -0.195 0.000 0.968 59 P CB -0.044 31.329 31.700 -0.546 0.000 0.783 60 W N -2.108 119.226 121.300 0.056 0.000 3.686 60 W HA 0.560 5.220 4.660 0.000 0.000 0.353 60 W C -0.217 176.319 176.519 0.028 0.000 1.210 60 W CA -0.919 56.453 57.345 0.045 0.000 0.925 60 W CB 0.067 29.564 29.460 0.061 0.000 1.801 60 W HN -0.405 nan 8.180 nan 0.000 0.624 61 R N 0.820 121.554 120.500 0.390 0.000 2.560 61 R HA 0.191 4.532 4.340 0.000 0.000 0.270 61 R C 0.946 177.372 176.300 0.211 0.000 1.074 61 R CA -0.605 55.617 56.100 0.204 0.000 1.140 61 R CB 0.808 31.211 30.300 0.172 0.000 1.073 61 R HN 0.617 nan 8.270 nan 0.000 0.527 62 Q N 0.949 120.808 119.800 0.099 0.000 2.124 62 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 62 Q C -0.405 175.670 176.000 0.124 0.000 0.977 62 Q CA 1.771 57.625 55.803 0.085 0.000 0.850 62 Q CB 0.398 29.159 28.738 0.038 0.000 0.901 62 Q HN 0.388 nan 8.270 nan 0.000 0.429 63 K N -2.547 117.922 120.400 0.114 0.000 2.502 63 K HA 0.538 4.858 4.320 0.000 0.000 0.257 63 K C -0.279 176.373 176.600 0.087 0.000 0.938 63 K CA -0.203 56.139 56.287 0.093 0.000 0.819 63 K CB 1.959 34.495 32.500 0.060 0.000 1.333 63 K HN 0.095 nan 8.250 nan 0.000 0.434 64 G N 0.754 109.594 108.800 0.067 0.000 2.424 64 G HA2 -0.277 3.683 3.960 0.000 0.000 0.207 64 G HA3 -0.277 3.683 3.960 0.000 0.000 0.207 64 G C 0.370 175.284 174.900 0.024 0.000 1.061 64 G CA 0.177 45.302 45.100 0.042 0.000 0.657 64 G HN 0.669 nan 8.290 nan 0.000 0.508 65 T N 0.825 115.397 114.554 0.029 0.000 2.900 65 T HA 0.481 4.831 4.350 0.000 0.000 0.307 65 T C 1.935 176.600 174.700 -0.058 0.000 1.065 65 T CA 0.862 62.936 62.100 -0.044 0.000 1.105 65 T CB 1.051 69.846 68.868 -0.122 0.000 0.979 65 T HN 1.288 nan 8.240 nan 0.000 0.544 66 G N 3.771 112.514 108.800 -0.096 0.000 2.448 66 G HA2 -0.076 3.884 3.960 0.000 0.000 0.219 66 G HA3 -0.076 3.884 3.960 0.000 0.000 0.219 66 G C 1.084 175.937 174.900 -0.077 0.000 1.127 66 G CA 0.226 45.281 45.100 -0.075 0.000 0.766 66 G HN 0.688 nan 8.290 nan 0.000 0.552 67 R N -0.029 120.370 120.500 -0.169 0.000 2.995 67 R HA 0.397 4.737 4.340 0.000 0.000 0.287 67 R C -0.106 176.262 176.300 0.114 0.000 1.168 67 R CA 0.425 56.426 56.100 -0.166 0.000 1.183 67 R CB -0.050 29.842 30.300 -0.681 0.000 1.157 67 R HN 0.109 nan 8.270 nan 0.000 0.577 68 A N 1.615 124.628 122.820 0.322 0.000 2.508 68 A HA 0.376 4.696 4.320 0.000 0.000 0.336 68 A C 0.246 178.119 177.584 0.481 0.000 1.360 68 A CA -0.611 51.636 52.037 0.350 0.000 0.841 68 A CB 0.327 19.476 19.000 0.248 0.000 1.136 68 A HN 0.726 nan 8.150 nan 0.000 0.489 69 R N 0.767 121.501 120.500 0.389 0.000 3.987 69 R HA -0.268 4.072 4.340 0.000 0.000 0.298 69 R C 0.597 176.923 176.300 0.042 0.000 0.268 69 R CA 1.937 58.159 56.100 0.202 0.000 1.023 69 R CB -2.499 27.877 30.300 0.128 0.000 0.974 69 R HN 2.421 nan 8.270 nan 0.000 0.570 70 S N -0.546 115.101 115.700 -0.089 0.000 3.223 70 S HA 0.073 4.543 4.470 0.000 0.000 0.856 70 S C 0.431 174.668 174.600 -0.604 0.000 1.079 70 S CA 1.561 59.433 58.200 -0.547 0.000 1.166 70 S CB -0.980 61.577 63.200 -1.073 0.000 0.818 70 S HN 1.680 nan 8.310 nan 0.000 0.256 71 G N 1.042 109.437 108.800 -0.675 0.000 2.686 71 G HA2 0.497 4.457 3.960 0.000 0.000 0.158 71 G HA3 0.497 4.457 3.960 0.000 0.000 0.158 71 G C -0.015 174.612 174.900 -0.454 0.000 1.438 71 G CA 0.865 45.687 45.100 -0.464 0.000 0.781 71 G HN 1.980 nan 8.290 nan 0.000 1.041 72 S N -0.127 115.205 115.700 -0.614 0.000 2.616 72 S HA 0.260 4.730 4.470 0.000 0.000 0.276 72 S C 0.038 174.260 174.600 -0.630 0.000 1.159 72 S CA -0.592 57.318 58.200 -0.483 0.000 1.000 72 S CB 0.863 63.857 63.200 -0.344 0.000 1.117 72 S HN 0.418 nan 8.310 nan 0.000 0.464 73 I N 4.914 125.230 120.570 -0.423 0.000 3.492 73 I HA 0.051 4.222 4.170 0.000 0.000 0.305 73 I C 1.029 177.066 176.117 -0.133 0.000 1.256 73 I CA 0.879 62.014 61.300 -0.276 0.000 1.244 73 I CB -0.317 37.686 38.000 0.006 0.000 1.001 73 I HN 0.579 nan 8.210 nan 0.000 0.536 74 K N 0.024 120.297 120.400 -0.211 0.000 2.367 74 K HA 0.102 4.422 4.320 0.000 0.000 0.195 74 K C 0.961 177.503 176.600 -0.097 0.000 1.060 74 K CA 0.059 56.283 56.287 -0.104 0.000 1.022 74 K CB 0.367 32.803 32.500 -0.106 0.000 0.894 74 K HN 0.266 nan 8.250 nan 0.000 0.540 75 S N 3.779 119.352 115.700 -0.212 0.000 3.074 75 S HA -0.036 4.434 4.470 0.000 0.000 0.359 75 S C -1.344 173.274 174.600 0.030 0.000 1.207 75 S CA -0.950 57.156 58.200 -0.156 0.000 1.061 75 S CB 0.416 63.394 63.200 -0.370 0.000 0.769 75 S HN 0.068 nan 8.310 nan 0.000 0.512 76 P HA -0.147 nan 4.420 nan 0.000 0.224 76 P C 1.315 178.682 177.300 0.111 0.000 1.142 76 P CA 0.997 64.125 63.100 0.046 0.000 0.778 76 P CB -0.080 31.621 31.700 0.001 0.000 0.764 77 I N -3.747 116.928 120.570 0.175 0.000 3.081 77 I HA 0.095 4.265 4.170 0.000 0.000 0.274 77 I C 1.316 177.612 176.117 0.298 0.000 1.178 77 I CA -0.067 61.361 61.300 0.214 0.000 1.460 77 I CB -0.108 38.027 38.000 0.225 0.000 1.137 77 I HN -0.161 nan 8.210 nan 0.000 0.443 78 W N 2.822 124.129 121.300 0.012 0.000 1.959 78 W HA -0.085 4.575 4.660 0.000 0.000 0.352 78 W C 1.621 178.152 176.519 0.021 0.000 1.348 78 W CA -0.166 57.192 57.345 0.022 0.000 1.411 78 W CB 0.314 29.778 29.460 0.007 0.000 1.318 78 W HN 0.172 nan 8.180 nan 0.000 0.669 79 R N 0.447 121.041 120.500 0.157 0.000 2.240 79 R HA -0.012 4.328 4.340 0.000 0.000 0.123 79 R C 0.376 176.750 176.300 0.124 0.000 0.659 79 R CA -0.068 56.084 56.100 0.086 0.000 1.732 79 R CB -0.648 29.667 30.300 0.025 0.000 0.775 79 R HN 0.374 nan 8.270 nan 0.000 0.653 80 S N -0.688 115.063 115.700 0.085 0.000 4.045 80 S HA -0.000 4.470 4.470 0.000 0.000 0.485 80 S C -0.287 174.367 174.600 0.089 0.000 1.097 80 S CA 1.268 59.513 58.200 0.075 0.000 0.930 80 S CB -1.036 62.202 63.200 0.065 0.000 0.685 80 S HN 0.890 nan 8.310 nan 0.000 0.484 81 G N 2.427 111.267 108.800 0.066 0.000 3.225 81 G HA2 0.468 4.428 3.960 0.000 0.000 0.686 81 G HA3 0.468 4.428 3.960 0.000 0.000 0.686 81 G C 0.188 175.118 174.900 0.050 0.000 1.105 81 G CA -0.086 45.044 45.100 0.050 0.000 0.831 81 G HN 1.783 nan 8.290 nan 0.000 0.578 82 G N -0.596 108.220 108.800 0.027 0.000 2.104 82 G HA2 0.586 4.546 3.960 0.000 0.000 0.055 82 G HA3 0.586 4.546 3.960 0.000 0.000 0.055 82 G C 0.298 175.203 174.900 0.008 0.000 0.815 82 G CA 1.218 46.327 45.100 0.015 0.000 1.125 82 G HN 2.437 nan 8.290 nan 0.000 0.379 83 V N 0.945 120.874 119.914 0.025 0.000 3.457 83 V HA -0.202 3.918 4.120 0.000 0.000 0.472 83 V C 1.631 177.724 176.094 -0.002 0.000 0.682 83 V CA 1.693 64.014 62.300 0.034 0.000 1.992 83 V CB -1.568 30.276 31.823 0.035 0.000 2.437 83 V HN 1.620 nan 8.190 nan 0.000 0.499 84 T N 2.668 117.232 114.554 0.017 0.000 2.833 84 T HA -0.002 4.348 4.350 0.000 0.000 0.269 84 T C 0.530 174.990 174.700 -0.399 0.000 1.054 84 T CA 2.175 64.192 62.100 -0.139 0.000 1.135 84 T CB -0.106 68.806 68.868 0.075 0.000 0.869 84 T HN 0.614 nan 8.240 nan 0.000 0.466 85 F N 1.095 121.052 119.950 0.012 0.000 2.541 85 F HA 0.605 5.133 4.527 0.000 0.000 0.368 85 F C 0.583 176.389 175.800 0.011 0.000 1.530 85 F CA -1.469 56.537 58.000 0.010 0.000 1.102 85 F CB 0.006 39.013 39.000 0.011 0.000 1.382 85 F HN 0.065 nan 8.300 nan 0.000 0.541 86 A N 1.248 124.130 122.820 0.102 0.000 2.624 86 A HA 0.364 4.684 4.320 0.000 0.000 0.231 86 A C 0.739 178.369 177.584 0.078 0.000 1.034 86 A CA 0.525 52.605 52.037 0.072 0.000 0.754 86 A CB -0.083 18.935 19.000 0.030 0.000 0.953 86 A HN 0.639 nan 8.150 nan 0.000 0.509 87 A N 3.503 126.363 122.820 0.066 0.000 2.388 87 A HA 0.591 4.911 4.320 0.000 0.000 0.257 87 A C 0.618 178.224 177.584 0.038 0.000 1.095 87 A CA -0.451 51.621 52.037 0.058 0.000 0.791 87 A CB 0.265 19.300 19.000 0.059 0.000 1.029 87 A HN 0.813 nan 8.150 nan 0.000 0.489 88 R N 1.517 122.034 120.500 0.029 0.000 2.720 88 R HA 0.503 4.843 4.340 0.000 0.000 0.272 88 R C -2.661 173.640 176.300 0.001 0.000 0.991 88 R CA -2.191 53.916 56.100 0.011 0.000 1.010 88 R CB 0.463 30.766 30.300 0.004 0.000 1.141 88 R HN 0.562 nan 8.270 nan 0.000 0.494 89 P HA -0.031 nan 4.420 nan 0.000 0.267 89 P C -0.808 176.453 177.300 -0.065 0.000 1.201 89 P CA 0.248 63.334 63.100 -0.023 0.000 0.775 89 P CB 0.621 32.308 31.700 -0.023 0.000 0.854 90 Q N 0.109 119.826 119.800 -0.138 0.000 2.633 90 Q HA 0.517 4.857 4.340 0.000 0.000 0.292 90 Q C -0.827 174.966 176.000 -0.345 0.000 1.089 90 Q CA -0.921 54.730 55.803 -0.253 0.000 0.811 90 Q CB 1.630 30.160 28.738 -0.347 0.000 1.472 90 Q HN 0.444 nan 8.270 nan 0.000 0.464 91 D N -0.317 119.877 120.400 -0.343 0.000 2.492 91 D HA 0.210 4.850 4.640 0.000 0.000 0.248 91 D C -0.617 175.504 176.300 -0.299 0.000 1.101 91 D CA -0.361 53.474 54.000 -0.274 0.000 0.840 91 D CB 0.919 41.641 40.800 -0.130 0.000 1.209 91 D HN 0.653 nan 8.370 nan 0.000 0.524 92 H N 0.995 120.055 119.070 -0.017 0.000 2.529 92 H HA 0.178 4.735 4.556 0.000 0.000 0.277 92 H C 0.497 175.811 175.328 -0.023 0.000 1.004 92 H CA -0.297 55.742 56.048 -0.016 0.000 1.167 92 H CB 0.572 30.326 29.762 -0.012 0.000 1.445 92 H HN 0.199 nan 8.280 nan 0.000 0.554 93 S N 1.456 117.180 115.700 0.040 0.000 2.558 93 S HA -0.015 4.455 4.470 0.000 0.000 0.291 93 S C 0.499 175.103 174.600 0.006 0.000 1.306 93 S CA 0.086 58.287 58.200 0.003 0.000 1.056 93 S CB 0.993 64.175 63.200 -0.029 0.000 0.836 93 S HN 0.440 nan 8.310 nan 0.000 0.504 94 Q N 0.807 120.606 119.800 -0.002 0.000 2.427 94 Q HA 0.407 4.747 4.340 0.000 0.000 0.232 94 Q C 1.124 177.117 176.000 -0.012 0.000 1.018 94 Q CA -0.916 54.888 55.803 0.000 0.000 0.965 94 Q CB 1.018 29.762 28.738 0.009 0.000 1.232 94 Q HN 0.639 nan 8.270 nan 0.000 0.510 95 K N -0.482 119.914 120.400 -0.006 0.000 2.118 95 K HA 0.176 4.496 4.320 0.000 0.000 0.214 95 K C -0.661 175.934 176.600 -0.009 0.000 1.023 95 K CA 0.502 56.782 56.287 -0.012 0.000 0.948 95 K CB 0.368 32.864 32.500 -0.007 0.000 0.851 95 K HN 0.338 nan 8.250 nan 0.000 0.455 96 V N 2.225 122.146 119.914 0.012 0.000 3.365 96 V HA -0.202 3.918 4.120 0.000 0.000 0.467 96 V C -1.203 174.908 176.094 0.029 0.000 0.682 96 V CA 0.255 62.576 62.300 0.034 0.000 1.992 96 V CB -1.425 30.430 31.823 0.053 0.000 2.445 96 V HN 0.621 nan 8.190 nan 0.000 0.497 97 N N 5.607 124.329 118.700 0.037 0.000 2.454 97 N HA 0.141 4.881 4.740 0.000 0.000 0.254 97 N C 1.143 176.690 175.510 0.062 0.000 1.228 97 N CA 0.033 53.104 53.050 0.034 0.000 0.900 97 N CB 0.748 39.252 38.487 0.029 0.000 1.089 97 N HN 0.643 nan 8.380 nan 0.000 0.449 98 K N 2.241 122.668 120.400 0.044 0.000 2.032 98 K HA -0.289 4.031 4.320 0.000 0.000 0.218 98 K C 1.457 178.125 176.600 0.114 0.000 1.054 98 K CA 1.757 58.087 56.287 0.072 0.000 0.941 98 K CB -0.103 32.420 32.500 0.039 0.000 0.720 98 K HN 0.459 nan 8.250 nan 0.000 0.449 99 K N 0.412 120.852 120.400 0.067 0.000 2.032 99 K HA -0.142 4.178 4.320 0.000 0.000 0.209 99 K C 2.249 178.880 176.600 0.051 0.000 1.048 99 K CA 1.885 58.202 56.287 0.051 0.000 0.927 99 K CB -0.167 32.349 32.500 0.027 0.000 0.712 99 K HN 0.185 nan 8.250 nan 0.000 0.441 100 M N -0.502 119.132 119.600 0.058 0.000 2.108 100 M HA -0.227 4.253 4.480 0.000 0.000 0.261 100 M C 2.177 178.520 176.300 0.071 0.000 1.066 100 M CA 1.621 56.950 55.300 0.048 0.000 1.107 100 M CB -0.501 32.129 32.600 0.050 0.000 1.356 100 M HN 0.172 nan 8.290 nan 0.000 0.406 101 Y N 1.411 121.709 120.300 -0.003 0.000 2.060 101 Y HA -0.227 4.324 4.550 0.000 0.000 0.276 101 Y C 2.492 178.390 175.900 -0.004 0.000 1.127 101 Y CA 1.758 59.861 58.100 0.005 0.000 1.104 101 Y CB -0.424 38.044 38.460 0.013 0.000 0.983 101 Y HN 0.026 nan 8.280 nan 0.000 0.483 102 R N 0.014 120.538 120.500 0.041 0.000 2.113 102 R HA -0.230 4.111 4.340 0.000 0.000 0.244 102 R C 2.507 178.715 176.300 -0.153 0.000 1.142 102 R CA 1.359 57.406 56.100 -0.088 0.000 0.953 102 R CB -1.361 28.960 30.300 0.034 0.000 0.860 102 R HN 0.604 nan 8.270 nan 0.000 0.438 103 G N 1.081 109.831 108.800 -0.084 0.000 2.553 103 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 103 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 103 G C 1.574 176.397 174.900 -0.128 0.000 1.195 103 G CA 1.156 46.203 45.100 -0.088 0.000 0.779 103 G HN 0.470 nan 8.290 nan 0.000 0.577 104 A N -0.014 122.719 122.820 -0.145 0.000 2.019 104 A HA 0.187 4.507 4.320 0.000 0.000 0.219 104 A C 2.413 179.894 177.584 -0.171 0.000 1.164 104 A CA 1.070 53.020 52.037 -0.144 0.000 0.644 104 A CB -0.268 18.665 19.000 -0.111 0.000 0.805 104 A HN 0.377 nan 8.150 nan 0.000 0.449 105 L N -1.072 119.981 121.223 -0.283 0.000 2.093 105 L HA -0.161 4.179 4.340 0.000 0.000 0.208 105 L C 2.492 179.238 176.870 -0.207 0.000 1.085 105 L CA 1.602 56.268 54.840 -0.290 0.000 0.755 105 L CB -0.399 41.408 42.059 -0.421 0.000 0.904 105 L HN 0.409 nan 8.230 nan 0.000 0.435 106 K N -0.722 119.564 120.400 -0.191 0.000 2.057 106 K HA -0.101 4.219 4.320 0.000 0.000 0.206 106 K C 2.281 178.808 176.600 -0.121 0.000 1.050 106 K CA 1.364 57.540 56.287 -0.185 0.000 0.935 106 K CB -0.023 32.390 32.500 -0.144 0.000 0.715 106 K HN 0.108 nan 8.250 nan 0.000 0.439 107 S N 1.299 116.965 115.700 -0.056 0.000 2.345 107 S HA -0.080 4.390 4.470 0.000 0.000 0.220 107 S C 1.836 176.559 174.600 0.206 0.000 1.031 107 S CA 1.103 59.345 58.200 0.071 0.000 0.996 107 S CB -0.225 62.968 63.200 -0.012 0.000 0.882 107 S HN 0.354 nan 8.310 nan 0.000 0.445 108 I N 1.469 122.135 120.570 0.160 0.000 2.335 108 I HA -0.115 4.056 4.170 0.000 0.000 0.251 108 I C 1.852 177.975 176.117 0.009 0.000 1.129 108 I CA 1.445 62.823 61.300 0.130 0.000 1.402 108 I CB -0.775 37.271 38.000 0.076 0.000 1.069 108 I HN 0.213 nan 8.210 nan 0.000 0.424 109 L N 1.226 122.414 121.223 -0.060 0.000 1.976 109 L HA -0.171 4.169 4.340 0.000 0.000 0.209 109 L C 2.777 179.608 176.870 -0.064 0.000 1.071 109 L CA 2.133 56.897 54.840 -0.126 0.000 0.746 109 L CB -1.476 40.385 42.059 -0.329 0.000 0.890 109 L HN 0.269 nan 8.230 nan 0.000 0.432 110 S N -0.664 115.001 115.700 -0.058 0.000 2.419 110 S HA -0.160 4.310 4.470 0.000 0.000 0.235 110 S C 1.780 176.403 174.600 0.038 0.000 1.019 110 S CA 0.864 59.080 58.200 0.027 0.000 0.982 110 S CB -0.048 63.175 63.200 0.038 0.000 0.789 110 S HN 0.399 nan 8.310 nan 0.000 0.490 111 E N 1.025 121.229 120.200 0.007 0.000 2.076 111 E HA 0.044 4.394 4.350 0.000 0.000 0.190 111 E C 1.977 178.535 176.600 -0.069 0.000 0.979 111 E CA 0.457 56.806 56.400 -0.085 0.000 0.807 111 E CB -0.218 29.297 29.700 -0.308 0.000 0.761 111 E HN 0.453 nan 8.360 nan 0.000 0.454 112 L N 0.432 121.632 121.223 -0.040 0.000 2.261 112 L HA -0.143 4.197 4.340 0.000 0.000 0.216 112 L C 2.374 179.255 176.870 0.018 0.000 1.114 112 L CA 0.526 55.357 54.840 -0.015 0.000 0.777 112 L CB -0.177 41.885 42.059 0.004 0.000 0.910 112 L HN 0.008 nan 8.230 nan 0.000 0.440 113 V N -0.617 119.325 119.914 0.047 0.000 3.174 113 V HA -0.085 4.035 4.120 0.000 0.000 0.254 113 V C 2.461 178.576 176.094 0.035 0.000 1.120 113 V CA 0.902 63.245 62.300 0.071 0.000 1.114 113 V CB 0.049 31.963 31.823 0.151 0.000 0.756 113 V HN 0.394 nan 8.190 nan 0.000 0.467 114 R N -0.712 119.795 120.500 0.012 0.000 2.127 114 R HA 0.006 4.346 4.340 0.000 0.000 0.217 114 R C 1.697 177.985 176.300 -0.020 0.000 1.074 114 R CA 0.780 56.878 56.100 -0.004 0.000 0.991 114 R CB 0.130 30.419 30.300 -0.018 0.000 0.895 114 R HN 0.359 nan 8.270 nan 0.000 0.450 115 Q N 1.428 121.208 119.800 -0.034 0.000 2.280 115 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 115 Q C -0.814 175.176 176.000 -0.017 0.000 0.903 115 Q CA 0.648 56.430 55.803 -0.035 0.000 0.948 115 Q CB 0.165 28.869 28.738 -0.055 0.000 1.058 115 Q HN 0.552 nan 8.270 nan 0.000 0.493 116 D N -0.096 120.301 120.400 -0.006 0.000 2.813 116 D HA -0.254 4.386 4.640 0.000 0.000 0.218 116 D C 0.224 176.525 176.300 0.002 0.000 1.240 116 D CA 0.537 54.538 54.000 0.003 0.000 0.644 116 D CB -0.788 40.013 40.800 0.002 0.000 0.966 116 D HN 0.238 nan 8.370 nan 0.000 0.398 117 R N -0.432 120.069 120.500 0.001 0.000 2.334 117 R HA 0.280 4.620 4.340 0.000 0.000 0.216 117 R C 0.588 176.894 176.300 0.010 0.000 0.905 117 R CA -0.398 55.704 56.100 0.003 0.000 1.064 117 R CB 0.568 30.867 30.300 -0.003 0.000 1.046 117 R HN 0.428 nan 8.270 nan 0.000 0.508 118 L N 3.162 124.396 121.223 0.018 0.000 2.264 118 L HA 0.365 4.705 4.340 0.000 0.000 0.289 118 L C -0.796 176.085 176.870 0.018 0.000 1.044 118 L CA -0.714 54.143 54.840 0.028 0.000 0.807 118 L CB 1.045 43.144 42.059 0.066 0.000 1.192 118 L HN 0.069 nan 8.230 nan 0.000 0.425 119 I N 5.056 125.631 120.570 0.009 0.000 2.439 119 I HA 0.327 4.497 4.170 0.000 0.000 0.285 119 I C -0.948 175.173 176.117 0.008 0.000 1.021 119 I CA -0.617 60.688 61.300 0.008 0.000 1.091 119 I CB 1.310 39.319 38.000 0.014 0.000 1.242 119 I HN 0.289 nan 8.210 nan 0.000 0.439 120 V N 7.698 127.613 119.914 0.002 0.000 2.539 120 V HA 0.770 4.890 4.120 0.000 0.000 0.292 120 V C -0.202 175.903 176.094 0.020 0.000 1.045 120 V CA -0.062 62.239 62.300 0.001 0.000 0.945 120 V CB 1.734 33.541 31.823 -0.027 0.000 0.993 120 V HN 0.815 nan 8.190 nan 0.000 0.464 121 V N 4.177 124.116 119.914 0.042 0.000 3.102 121 V HA 0.720 4.841 4.120 0.000 0.000 0.312 121 V C -0.679 175.447 176.094 0.054 0.000 1.135 121 V CA -0.775 61.562 62.300 0.062 0.000 1.022 121 V CB 2.378 34.276 31.823 0.126 0.000 1.056 121 V HN 0.878 nan 8.190 nan 0.000 0.436 122 E N 2.099 122.325 120.200 0.043 0.000 2.046 122 E HA 0.500 4.850 4.350 0.000 0.000 0.279 122 E C -0.987 175.641 176.600 0.047 0.000 0.989 122 E CA -0.610 55.811 56.400 0.035 0.000 0.798 122 E CB 1.157 30.867 29.700 0.016 0.000 1.086 122 E HN 0.707 nan 8.360 nan 0.000 0.399 123 K N 1.746 122.186 120.400 0.067 0.000 6.984 123 K HA -0.184 4.136 4.320 0.000 0.000 0.664 123 K C -1.986 174.698 176.600 0.139 0.000 2.558 123 K CA 0.260 56.594 56.287 0.079 0.000 1.934 123 K CB -0.491 32.029 32.500 0.034 0.000 2.338 123 K HN 0.572 nan 8.250 nan 0.000 0.216 124 F N 3.603 123.552 119.950 -0.001 0.000 2.831 124 F HA 0.596 5.123 4.527 0.000 0.000 0.346 124 F C -1.053 174.749 175.800 0.002 0.000 1.224 124 F CA 0.250 58.249 58.000 -0.002 0.000 1.048 124 F CB 1.674 40.671 39.000 -0.005 0.000 1.339 124 F HN 0.368 nan 8.300 nan 0.000 0.514 125 S N 4.537 120.196 115.700 -0.069 0.000 2.537 125 S HA 0.673 5.143 4.470 0.000 0.000 0.271 125 S C -2.069 172.478 174.600 -0.089 0.000 1.148 125 S CA -0.572 57.645 58.200 0.030 0.000 0.868 125 S CB 1.505 64.739 63.200 0.058 0.000 1.115 125 S HN 0.662 nan 8.310 nan 0.000 0.461 126 V N 3.691 123.597 119.914 -0.013 0.000 2.743 126 V HA 0.511 4.631 4.120 0.000 0.000 0.301 126 V C 0.992 177.080 176.094 -0.010 0.000 1.057 126 V CA -0.238 62.044 62.300 -0.030 0.000 1.006 126 V CB 1.593 33.422 31.823 0.011 0.000 1.024 126 V HN 1.017 nan 8.190 nan 0.000 0.473 127 E N 4.135 124.324 120.200 -0.019 0.000 2.489 127 E HA 0.377 4.727 4.350 0.000 0.000 0.193 127 E C 0.133 176.734 176.600 0.001 0.000 1.057 127 E CA 0.672 57.066 56.400 -0.011 0.000 0.866 127 E CB 0.509 30.198 29.700 -0.019 0.000 0.916 127 E HN 0.840 nan 8.360 nan 0.000 0.500 128 A N 1.324 124.149 122.820 0.008 0.000 2.586 128 A HA 0.403 4.723 4.320 0.000 0.000 0.298 128 A C -2.969 174.625 177.584 0.016 0.000 1.013 128 A CA -1.230 50.815 52.037 0.012 0.000 0.707 128 A CB 0.790 19.794 19.000 0.006 0.000 1.276 128 A HN -0.089 nan 8.150 nan 0.000 0.414 129 P HA 0.249 nan 4.420 nan 0.000 0.235 129 P C -0.910 176.394 177.300 0.006 0.000 1.765 129 P CA 0.459 63.570 63.100 0.018 0.000 1.034 129 P CB -0.184 31.530 31.700 0.023 0.000 1.984 130 K N 0.965 121.368 120.400 0.005 0.000 2.579 130 K HA 0.177 4.497 4.320 0.000 0.000 0.250 130 K C 1.382 177.982 176.600 0.001 0.000 0.952 130 K CA -0.186 56.102 56.287 0.000 0.000 0.857 130 K CB 1.434 33.934 32.500 0.001 0.000 1.123 130 K HN 0.163 nan 8.250 nan 0.000 0.433 131 T N -0.471 114.080 114.554 -0.004 0.000 2.649 131 T HA -0.284 4.066 4.350 0.000 0.000 0.268 131 T C 1.728 176.432 174.700 0.007 0.000 1.036 131 T CA 1.405 63.505 62.100 -0.000 0.000 1.157 131 T CB -0.013 68.851 68.868 -0.006 0.000 0.861 131 T HN 0.574 nan 8.240 nan 0.000 0.445 132 K N 0.630 121.033 120.400 0.004 0.000 2.107 132 K HA -0.124 4.196 4.320 0.000 0.000 0.211 132 K C 2.407 179.010 176.600 0.005 0.000 1.049 132 K CA 1.742 58.033 56.287 0.005 0.000 0.927 132 K CB -0.433 32.069 32.500 0.003 0.000 0.714 132 K HN 0.473 nan 8.250 nan 0.000 0.452 133 L N 0.353 121.577 121.223 0.003 0.000 2.017 133 L HA -0.216 4.124 4.340 0.000 0.000 0.208 133 L C 2.496 179.366 176.870 0.001 0.000 1.073 133 L CA 0.618 55.456 54.840 -0.003 0.000 0.745 133 L CB -0.453 41.603 42.059 -0.006 0.000 0.894 133 L HN 0.267 nan 8.230 nan 0.000 0.432 134 L N 0.301 121.534 121.223 0.016 0.000 2.046 134 L HA -0.162 4.178 4.340 0.000 0.000 0.208 134 L C 2.669 179.565 176.870 0.044 0.000 1.077 134 L CA 2.004 56.870 54.840 0.042 0.000 0.747 134 L CB -0.999 41.100 42.059 0.066 0.000 0.896 134 L HN 0.180 nan 8.230 nan 0.000 0.432 135 A N -0.974 121.865 122.820 0.032 0.000 1.896 135 A HA -0.338 3.982 4.320 0.000 0.000 0.220 135 A C 2.248 179.847 177.584 0.026 0.000 1.206 135 A CA 2.222 54.277 52.037 0.030 0.000 0.647 135 A CB -0.801 18.212 19.000 0.021 0.000 0.828 135 A HN 0.613 nan 8.150 nan 0.000 0.455 136 Q N -0.652 119.156 119.800 0.012 0.000 1.993 136 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 136 Q C 2.200 178.200 176.000 -0.001 0.000 0.984 136 Q CA 2.053 57.858 55.803 0.003 0.000 0.837 136 Q CB -0.476 28.258 28.738 -0.008 0.000 0.902 136 Q HN 0.777 nan 8.270 nan 0.000 0.423 137 K N 0.213 120.604 120.400 -0.015 0.000 2.059 137 K HA -0.167 4.153 4.320 0.000 0.000 0.212 137 K C 2.300 178.909 176.600 0.016 0.000 1.050 137 K CA 1.285 57.548 56.287 -0.041 0.000 0.927 137 K CB -0.208 32.219 32.500 -0.121 0.000 0.714 137 K HN 0.124 nan 8.250 nan 0.000 0.447 138 L N 0.733 121.997 121.223 0.069 0.000 1.970 138 L HA -0.232 4.108 4.340 0.000 0.000 0.212 138 L C 2.684 179.587 176.870 0.057 0.000 1.071 138 L CA 1.612 56.510 54.840 0.097 0.000 0.751 138 L CB -0.649 41.470 42.059 0.099 0.000 0.889 138 L HN 0.265 nan 8.230 nan 0.000 0.432 139 K N 0.011 120.435 120.400 0.039 0.000 2.173 139 K HA -0.256 4.064 4.320 0.000 0.000 0.207 139 K C 1.634 178.246 176.600 0.021 0.000 1.046 139 K CA 2.004 58.307 56.287 0.027 0.000 0.929 139 K CB -0.048 32.464 32.500 0.020 0.000 0.720 139 K HN 0.319 nan 8.250 nan 0.000 0.453 140 D N 0.191 120.600 120.400 0.014 0.000 2.103 140 D HA -0.107 4.533 4.640 0.000 0.000 0.199 140 D C 1.697 178.004 176.300 0.012 0.000 0.978 140 D CA 1.245 55.248 54.000 0.005 0.000 0.829 140 D CB -0.039 40.754 40.800 -0.013 0.000 0.981 140 D HN 0.347 nan 8.370 nan 0.000 0.464 141 M N -0.063 119.553 119.600 0.026 0.000 2.618 141 M HA 0.278 4.758 4.480 0.000 0.000 0.240 141 M C 0.474 176.799 176.300 0.041 0.000 1.123 141 M CA 0.180 55.504 55.300 0.040 0.000 1.060 141 M CB 0.202 32.849 32.600 0.078 0.000 1.535 141 M HN -0.080 nan 8.290 nan 0.000 0.507 142 A N 1.677 124.518 122.820 0.035 0.000 2.546 142 A HA -0.117 4.203 4.320 0.000 0.000 0.295 142 A C -0.523 177.084 177.584 0.037 0.000 1.455 142 A CA 0.419 52.475 52.037 0.031 0.000 0.730 142 A CB -2.301 16.713 19.000 0.023 0.000 1.111 142 A HN 0.596 nan 8.150 nan 0.000 0.411 143 L N -1.238 120.012 121.223 0.046 0.000 2.409 143 L HA 0.715 5.055 4.340 0.000 0.000 0.262 143 L C 0.875 177.773 176.870 0.047 0.000 0.992 143 L CA -0.336 54.532 54.840 0.047 0.000 0.817 143 L CB 2.051 44.146 42.059 0.059 0.000 1.350 143 L HN 0.592 nan 8.230 nan 0.000 0.411 144 E N -0.815 119.412 120.200 0.044 0.000 2.535 144 E HA 0.145 4.495 4.350 0.000 0.000 0.216 144 E C -0.564 176.070 176.600 0.057 0.000 0.845 144 E CA -0.304 56.124 56.400 0.047 0.000 1.306 144 E CB 1.262 30.986 29.700 0.040 0.000 1.291 144 E HN 0.413 nan 8.360 nan 0.000 0.635 145 D N 1.865 122.304 120.400 0.065 0.000 2.389 145 D HA 0.289 4.929 4.640 0.000 0.000 0.256 145 D C -0.929 175.448 176.300 0.128 0.000 1.239 145 D CA -0.393 53.675 54.000 0.114 0.000 0.925 145 D CB 1.710 42.562 40.800 0.086 0.000 1.145 145 D HN 0.048 nan 8.370 nan 0.000 0.542 146 V N 0.975 120.935 119.914 0.077 0.000 3.182 146 V HA 0.465 4.585 4.120 0.000 0.000 0.308 146 V C 0.445 176.292 176.094 -0.413 0.000 1.240 146 V CA -0.981 61.274 62.300 -0.075 0.000 1.063 146 V CB 2.267 34.023 31.823 -0.112 0.000 1.076 146 V HN 0.358 nan 8.190 nan 0.000 0.446 147 L N 0.725 121.687 121.223 -0.435 0.000 2.537 147 L HA 0.415 4.755 4.340 0.000 0.000 0.224 147 L C 0.752 177.360 176.870 -0.436 0.000 1.065 147 L CA 0.499 54.956 54.840 -0.638 0.000 0.860 147 L CB 0.213 42.028 42.059 -0.407 0.000 1.086 147 L HN 0.807 nan 8.230 nan 0.000 0.482 148 I N 2.224 122.567 120.570 -0.378 0.000 4.936 148 I HA -0.282 3.888 4.170 0.000 0.000 0.126 148 I C 0.267 176.196 176.117 -0.313 0.000 1.225 148 I CA 0.828 61.857 61.300 -0.451 0.000 2.654 148 I CB -1.849 35.802 38.000 -0.582 0.000 2.044 148 I HN 0.281 nan 8.210 nan 0.000 0.324 149 I N 3.760 124.199 120.570 -0.219 0.000 2.287 149 I HA 0.226 4.396 4.170 0.000 0.000 0.290 149 I C 0.986 177.050 176.117 -0.088 0.000 1.069 149 I CA 0.059 61.281 61.300 -0.129 0.000 1.237 149 I CB 1.152 39.101 38.000 -0.085 0.000 1.418 149 I HN 0.514 nan 8.210 nan 0.000 0.481 150 T N 4.030 118.544 114.554 -0.068 0.000 2.729 150 T HA 0.384 4.734 4.350 0.000 0.000 0.298 150 T C 1.119 175.819 174.700 0.001 0.000 1.013 150 T CA 0.337 62.426 62.100 -0.019 0.000 0.957 150 T CB 1.243 70.120 68.868 0.015 0.000 1.130 150 T HN 0.760 nan 8.240 nan 0.000 0.526 151 G N -0.023 108.788 108.800 0.018 0.000 2.572 151 G HA2 0.013 3.973 3.960 0.000 0.000 0.214 151 G HA3 0.013 3.973 3.960 0.000 0.000 0.214 151 G C 1.000 175.908 174.900 0.014 0.000 1.246 151 G CA 0.389 45.501 45.100 0.018 0.000 0.835 151 G HN 0.623 nan 8.290 nan 0.000 0.551 152 E N 0.049 120.259 120.200 0.016 0.000 2.465 152 E HA 0.266 4.616 4.350 0.000 0.000 0.195 152 E C 0.290 176.893 176.600 0.004 0.000 1.028 152 E CA -0.661 55.744 56.400 0.009 0.000 0.899 152 E CB -0.623 29.084 29.700 0.011 0.000 1.032 152 E HN 0.509 nan 8.360 nan 0.000 0.468 153 L N -0.027 121.202 121.223 0.009 0.000 1.183 153 L HA -0.190 4.150 4.340 0.000 0.000 0.373 153 L C -0.737 176.148 176.870 0.024 0.000 1.004 153 L CA 0.532 55.377 54.840 0.010 0.000 1.207 153 L CB -1.088 40.954 42.059 -0.028 0.000 0.240 153 L HN 0.107 nan 8.230 nan 0.000 0.259 154 D N 1.793 122.226 120.400 0.054 0.000 2.494 154 D HA 0.534 5.174 4.640 0.000 0.000 0.259 154 D C 0.440 176.795 176.300 0.091 0.000 1.109 154 D CA 0.236 54.274 54.000 0.064 0.000 1.040 154 D CB 1.286 42.131 40.800 0.075 0.000 1.175 154 D HN 0.785 nan 8.370 nan 0.000 0.584 155 E N -0.571 119.688 120.200 0.099 0.000 2.099 155 E HA -0.018 4.332 4.350 0.000 0.000 0.191 155 E C 1.435 178.146 176.600 0.184 0.000 0.962 155 E CA 0.657 57.148 56.400 0.152 0.000 0.826 155 E CB -0.189 29.576 29.700 0.108 0.000 0.788 155 E HN 0.400 nan 8.360 nan 0.000 0.461 156 N N 0.900 119.670 118.700 0.117 0.000 2.007 156 N HA -0.217 4.524 4.740 0.000 0.000 0.197 156 N C 1.850 177.418 175.510 0.097 0.000 1.050 156 N CA 1.408 54.512 53.050 0.089 0.000 0.856 156 N CB -0.832 37.692 38.487 0.063 0.000 1.050 156 N HN 0.173 nan 8.380 nan 0.000 0.423 157 L N 0.469 121.764 121.223 0.120 0.000 2.189 157 L HA -0.112 4.228 4.340 0.000 0.000 0.214 157 L C 2.055 179.009 176.870 0.140 0.000 1.097 157 L CA 1.328 56.249 54.840 0.136 0.000 0.764 157 L CB -0.610 41.556 42.059 0.177 0.000 0.900 157 L HN 0.182 nan 8.230 nan 0.000 0.436 158 F N -1.738 118.231 119.950 0.031 0.000 2.234 158 F HA -0.137 4.390 4.527 0.000 0.000 0.296 158 F C 1.915 177.730 175.800 0.024 0.000 1.089 158 F CA 0.927 58.939 58.000 0.020 0.000 1.343 158 F CB 0.021 39.030 39.000 0.016 0.000 1.040 158 F HN 0.045 nan 8.300 nan 0.000 0.498 159 L N 0.814 121.986 121.223 -0.085 0.000 2.093 159 L HA 0.077 4.417 4.340 0.000 0.000 0.208 159 L C 1.831 178.606 176.870 -0.159 0.000 1.085 159 L CA 1.213 55.946 54.840 -0.179 0.000 0.755 159 L CB -1.622 40.428 42.059 -0.015 0.000 0.904 159 L HN 0.183 nan 8.230 nan 0.000 0.435 160 A N -1.902 120.874 122.820 -0.073 0.000 2.346 160 A HA 0.434 4.754 4.320 0.000 0.000 0.255 160 A C 1.577 179.110 177.584 -0.085 0.000 1.113 160 A CA 0.507 52.514 52.037 -0.050 0.000 0.798 160 A CB -0.201 18.802 19.000 0.005 0.000 1.073 160 A HN 0.751 nan 8.150 nan 0.000 0.502 161 A N -1.046 121.747 122.820 -0.045 0.000 4.529 161 A HA -0.322 3.998 4.320 0.000 0.000 0.259 161 A C 1.833 179.369 177.584 -0.079 0.000 0.736 161 A CA 2.392 54.404 52.037 -0.043 0.000 1.138 161 A CB -1.845 17.134 19.000 -0.035 0.000 1.079 161 A HN 1.108 nan 8.150 nan 0.000 0.725 162 R N -0.006 120.393 120.500 -0.168 0.000 2.152 162 R HA -0.075 4.265 4.340 0.000 0.000 0.232 162 R C 1.993 178.251 176.300 -0.070 0.000 1.117 162 R CA 1.794 57.780 56.100 -0.189 0.000 0.981 162 R CB -0.305 29.796 30.300 -0.332 0.000 0.870 162 R HN 0.814 nan 8.270 nan 0.000 0.451 163 N N -0.456 118.218 118.700 -0.044 0.000 2.409 163 N HA -0.023 4.717 4.740 0.000 0.000 0.174 163 N C -0.484 175.051 175.510 0.042 0.000 1.037 163 N CA -0.066 52.984 53.050 -0.000 0.000 0.898 163 N CB 0.298 38.781 38.487 -0.007 0.000 1.010 163 N HN 0.013 nan 8.380 nan 0.000 0.445 164 L N 2.181 123.425 121.223 0.034 0.000 2.638 164 L HA -0.066 4.274 4.340 0.000 0.000 0.273 164 L C 1.602 178.538 176.870 0.110 0.000 1.147 164 L CA 0.648 55.527 54.840 0.065 0.000 0.941 164 L CB -0.162 41.921 42.059 0.040 0.000 1.251 164 L HN 0.233 nan 8.230 nan 0.000 0.479 165 H N 3.618 122.711 119.070 0.038 0.000 2.395 165 H HA 0.004 4.561 4.556 0.000 0.000 0.299 165 H C 0.777 176.164 175.328 0.098 0.000 1.070 165 H CA 0.923 57.004 56.048 0.055 0.000 1.356 165 H CB 0.730 30.512 29.762 0.032 0.000 1.401 165 H HN 0.477 nan 8.280 nan 0.000 0.524 166 K N 1.357 121.755 120.400 -0.004 0.000 2.589 166 K HA 0.123 4.443 4.320 0.000 0.000 0.204 166 K C -0.433 176.241 176.600 0.123 0.000 1.029 166 K CA 0.022 56.300 56.287 -0.015 0.000 1.177 166 K CB 0.411 32.931 32.500 0.034 0.000 0.902 166 K HN 0.061 nan 8.250 nan 0.000 0.501 167 V N 0.213 120.201 119.914 0.122 0.000 3.120 167 V HA 0.315 4.435 4.120 0.000 0.000 0.303 167 V C -1.949 174.110 176.094 -0.058 0.000 1.238 167 V CA -0.923 61.395 62.300 0.030 0.000 1.008 167 V CB 2.941 34.754 31.823 -0.018 0.000 1.064 167 V HN 0.147 nan 8.190 nan 0.000 0.434 168 D N 1.718 121.913 120.400 -0.341 0.000 2.661 168 D HA 0.690 5.330 4.640 0.000 0.000 0.228 168 D C -1.154 174.986 176.300 -0.267 0.000 1.183 168 D CA -0.006 53.828 54.000 -0.276 0.000 0.844 168 D CB 2.506 43.090 40.800 -0.360 0.000 1.555 168 D HN 0.728 nan 8.370 nan 0.000 0.453 169 V N 0.092 119.947 119.914 -0.098 0.000 2.864 169 V HA 0.979 5.099 4.120 0.000 0.000 0.314 169 V C -0.563 175.526 176.094 -0.008 0.000 1.073 169 V CA -0.634 61.625 62.300 -0.068 0.000 0.956 169 V CB 1.878 33.717 31.823 0.027 0.000 1.023 169 V HN 0.572 nan 8.190 nan 0.000 0.435 170 R N 1.016 121.490 120.500 -0.043 0.000 2.734 170 R HA 0.529 4.869 4.340 0.000 0.000 0.271 170 R C -1.386 174.896 176.300 -0.029 0.000 1.021 170 R CA -0.218 55.868 56.100 -0.024 0.000 0.893 170 R CB 1.626 31.909 30.300 -0.028 0.000 1.244 170 R HN 1.163 nan 8.270 nan 0.000 0.464 171 D N 0.148 120.533 120.400 -0.025 0.000 2.348 171 D HA 0.409 5.049 4.640 0.000 0.000 0.249 171 D C 0.620 176.916 176.300 -0.008 0.000 1.110 171 D CA -0.271 53.719 54.000 -0.018 0.000 0.967 171 D CB 1.410 42.195 40.800 -0.024 0.000 1.139 171 D HN 0.456 nan 8.370 nan 0.000 0.466 172 A N 0.912 123.733 122.820 0.002 0.000 1.908 172 A HA -0.162 4.158 4.320 0.000 0.000 0.218 172 A C 2.163 179.760 177.584 0.021 0.000 1.181 172 A CA 2.300 54.344 52.037 0.012 0.000 0.627 172 A CB -1.598 17.415 19.000 0.022 0.000 0.818 172 A HN 0.807 nan 8.150 nan 0.000 0.445 173 T N -2.877 111.689 114.554 0.020 0.000 3.072 173 T HA 0.180 4.530 4.350 0.000 0.000 0.266 173 T C 1.600 176.323 174.700 0.037 0.000 1.127 173 T CA 1.369 63.487 62.100 0.030 0.000 1.107 173 T CB -0.340 68.540 68.868 0.020 0.000 0.910 173 T HN 0.369 nan 8.240 nan 0.000 0.513 174 G N 1.612 110.428 108.800 0.027 0.000 2.551 174 G HA2 0.165 4.125 3.960 0.000 0.000 0.214 174 G HA3 0.165 4.125 3.960 0.000 0.000 0.214 174 G C 0.617 175.556 174.900 0.064 0.000 1.250 174 G CA 0.068 45.189 45.100 0.035 0.000 0.825 174 G HN 0.770 nan 8.290 nan 0.000 0.549 175 I N 1.966 122.562 120.570 0.044 0.000 2.808 175 I HA -0.250 3.920 4.170 0.000 0.000 0.126 175 I C -0.790 175.383 176.117 0.095 0.000 0.890 175 I CA 0.696 62.023 61.300 0.045 0.000 2.783 175 I CB -0.281 37.736 38.000 0.030 0.000 0.624 175 I HN 0.618 nan 8.210 nan 0.000 0.351 176 D N 7.419 127.859 120.400 0.066 0.000 2.433 176 D HA 0.578 5.218 4.640 0.000 0.000 0.236 176 D C -2.284 173.981 176.300 -0.058 0.000 1.026 176 D CA -1.748 52.299 54.000 0.078 0.000 0.884 176 D CB 1.781 42.606 40.800 0.042 0.000 1.384 176 D HN 0.095 nan 8.370 nan 0.000 0.477 177 P HA -0.185 nan 4.420 nan 0.000 0.215 177 P C 1.568 178.780 177.300 -0.146 0.000 1.157 177 P CA 0.834 63.871 63.100 -0.106 0.000 0.868 177 P CB 0.104 31.781 31.700 -0.037 0.000 0.788 178 V N 0.174 119.911 119.914 -0.294 0.000 2.229 178 V HA -0.229 3.891 4.120 0.000 0.000 0.243 178 V C 2.420 178.443 176.094 -0.118 0.000 1.042 178 V CA 2.901 65.062 62.300 -0.231 0.000 1.000 178 V CB -1.573 30.036 31.823 -0.357 0.000 0.637 178 V HN 0.260 nan 8.190 nan 0.000 0.446 179 S N -0.011 115.628 115.700 -0.102 0.000 2.407 179 S HA -0.262 4.208 4.470 0.000 0.000 0.235 179 S C 2.010 176.724 174.600 0.191 0.000 1.036 179 S CA 2.376 60.645 58.200 0.116 0.000 1.013 179 S CB -1.051 62.228 63.200 0.132 0.000 0.820 179 S HN 0.631 nan 8.310 nan 0.000 0.476 180 L N 0.034 121.289 121.223 0.052 0.000 2.201 180 L HA 0.108 4.448 4.340 0.000 0.000 0.212 180 L C 2.215 179.119 176.870 0.055 0.000 1.105 180 L CA 1.153 56.019 54.840 0.043 0.000 0.775 180 L CB -0.261 41.790 42.059 -0.014 0.000 0.913 180 L HN 0.404 nan 8.230 nan 0.000 0.440 181 I N -1.573 119.014 120.570 0.027 0.000 3.265 181 I HA -0.023 4.147 4.170 0.000 0.000 0.282 181 I C 2.518 178.627 176.117 -0.013 0.000 1.207 181 I CA 0.537 61.839 61.300 0.002 0.000 1.449 181 I CB -0.220 37.770 38.000 -0.016 0.000 1.121 181 I HN 0.069 nan 8.210 nan 0.000 0.442 182 A N 1.247 124.048 122.820 -0.031 0.000 1.969 182 A HA -0.020 4.301 4.320 0.000 0.000 0.218 182 A C 0.805 178.195 177.584 -0.323 0.000 1.169 182 A CA 1.001 52.903 52.037 -0.225 0.000 0.635 182 A CB -0.542 18.222 19.000 -0.392 0.000 0.810 182 A HN 0.243 nan 8.150 nan 0.000 0.445 183 F N -0.146 119.766 119.950 -0.063 0.000 2.379 183 F HA 0.294 4.821 4.527 0.000 0.000 0.332 183 F C 1.121 176.889 175.800 -0.052 0.000 1.096 183 F CA -0.883 57.080 58.000 -0.062 0.000 1.105 183 F CB 0.608 39.568 39.000 -0.067 0.000 1.189 183 F HN 0.010 nan 8.300 nan 0.000 0.515 184 D N 0.693 121.158 120.400 0.109 0.000 2.104 184 D HA -0.108 4.532 4.640 0.000 0.000 0.194 184 D C 0.526 176.857 176.300 0.051 0.000 0.994 184 D CA 1.710 55.740 54.000 0.049 0.000 0.830 184 D CB 0.215 41.035 40.800 0.034 0.000 0.959 184 D HN 0.317 nan 8.370 nan 0.000 0.452 185 K N -0.433 120.008 120.400 0.068 0.000 2.444 185 K HA 0.535 4.855 4.320 0.000 0.000 0.252 185 K C -0.997 175.612 176.600 0.015 0.000 0.993 185 K CA -0.854 55.454 56.287 0.034 0.000 0.847 185 K CB 3.311 35.821 32.500 0.016 0.000 1.340 185 K HN -0.131 nan 8.250 nan 0.000 0.446 186 V N 1.734 121.639 119.914 -0.016 0.000 2.577 186 V HA 0.230 4.350 4.120 0.000 0.000 0.303 186 V C 0.377 176.426 176.094 -0.075 0.000 1.042 186 V CA -0.522 61.736 62.300 -0.070 0.000 0.872 186 V CB 1.655 33.448 31.823 -0.050 0.000 0.998 186 V HN 0.593 nan 8.190 nan 0.000 0.423 187 V N 6.003 125.833 119.914 -0.139 0.000 2.261 187 V HA 0.176 4.296 4.120 0.000 0.000 0.235 187 V C 1.232 177.276 176.094 -0.082 0.000 1.044 187 V CA 1.479 63.702 62.300 -0.129 0.000 1.007 187 V CB -0.435 31.230 31.823 -0.264 0.000 0.647 187 V HN 1.112 nan 8.190 nan 0.000 0.462 188 M N 0.496 120.030 119.600 -0.111 0.000 4.046 188 M HA -0.151 4.329 4.480 0.000 0.000 0.157 188 M C -0.220 176.072 176.300 -0.013 0.000 1.532 188 M CA 0.459 55.731 55.300 -0.046 0.000 1.097 188 M CB -0.567 32.034 32.600 0.001 0.000 1.346 188 M HN 0.597 nan 8.290 nan 0.000 0.191 189 T N 3.088 117.643 114.554 0.002 0.000 2.928 189 T HA 0.767 5.117 4.350 0.000 0.000 0.284 189 T C 1.129 175.841 174.700 0.020 0.000 1.008 189 T CA 0.173 62.291 62.100 0.030 0.000 1.057 189 T CB 1.569 70.472 68.868 0.058 0.000 1.018 189 T HN 0.950 nan 8.240 nan 0.000 0.493 190 A N 2.729 125.557 122.820 0.014 0.000 1.908 190 A HA -0.076 4.244 4.320 0.000 0.000 0.218 190 A C 1.982 179.573 177.584 0.011 0.000 1.181 190 A CA 2.359 54.397 52.037 0.001 0.000 0.627 190 A CB -1.324 17.672 19.000 -0.007 0.000 0.818 190 A HN 1.021 nan 8.150 nan 0.000 0.445 191 D N -0.217 120.195 120.400 0.019 0.000 2.263 191 D HA -0.197 4.443 4.640 0.000 0.000 0.193 191 D C 1.637 177.951 176.300 0.023 0.000 1.013 191 D CA 2.309 56.322 54.000 0.022 0.000 0.892 191 D CB -0.153 40.665 40.800 0.030 0.000 0.909 191 D HN 0.423 nan 8.370 nan 0.000 0.449 192 A N -1.202 121.633 122.820 0.026 0.000 2.127 192 A HA 0.212 4.533 4.320 0.000 0.000 0.204 192 A C 2.333 179.947 177.584 0.049 0.000 1.243 192 A CA 0.464 52.519 52.037 0.031 0.000 0.887 192 A CB 0.049 19.062 19.000 0.022 0.000 0.933 192 A HN 0.131 nan 8.150 nan 0.000 0.479 193 V N 1.152 121.095 119.914 0.048 0.000 2.392 193 V HA -0.270 3.850 4.120 0.000 0.000 0.249 193 V C 2.477 178.622 176.094 0.085 0.000 1.059 193 V CA 2.379 64.726 62.300 0.078 0.000 1.051 193 V CB -0.601 31.222 31.823 -0.001 0.000 0.658 193 V HN 0.657 nan 8.190 nan 0.000 0.455 194 K N -0.465 119.962 120.400 0.045 0.000 2.155 194 K HA -0.160 4.160 4.320 0.000 0.000 0.203 194 K C 2.191 178.823 176.600 0.053 0.000 1.052 194 K CA 1.206 57.519 56.287 0.043 0.000 0.948 194 K CB -0.004 32.510 32.500 0.023 0.000 0.728 194 K HN 0.533 nan 8.250 nan 0.000 0.448 195 Q N 0.181 120.010 119.800 0.050 0.000 1.994 195 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 195 Q C 2.182 178.215 176.000 0.055 0.000 0.976 195 Q CA 1.388 57.218 55.803 0.045 0.000 0.828 195 Q CB -0.067 28.692 28.738 0.035 0.000 0.894 195 Q HN 0.127 nan 8.270 nan 0.000 0.432 196 V N 1.345 121.300 119.914 0.069 0.000 2.392 196 V HA -0.273 3.847 4.120 0.000 0.000 0.249 196 V C 2.208 178.355 176.094 0.088 0.000 1.059 196 V CA 1.960 64.302 62.300 0.070 0.000 1.051 196 V CB -0.490 31.382 31.823 0.082 0.000 0.658 196 V HN 0.349 nan 8.190 nan 0.000 0.455 197 E N 0.665 120.950 120.200 0.142 0.000 2.055 197 E HA -0.307 4.043 4.350 0.000 0.000 0.209 197 E C 2.214 178.868 176.600 0.090 0.000 1.036 197 E CA 2.369 58.866 56.400 0.162 0.000 0.849 197 E CB -0.396 29.385 29.700 0.135 0.000 0.767 197 E HN 0.648 nan 8.360 nan 0.000 0.461 198 E N -0.919 119.320 120.200 0.066 0.000 2.204 198 E HA -0.171 4.179 4.350 0.000 0.000 0.195 198 E C 2.104 178.728 176.600 0.039 0.000 0.990 198 E CA 0.926 57.354 56.400 0.047 0.000 0.821 198 E CB -0.116 29.607 29.700 0.038 0.000 0.750 198 E HN 0.333 nan 8.360 nan 0.000 0.477 199 M N -0.070 119.554 119.600 0.041 0.000 2.077 199 M HA -0.174 4.306 4.480 0.000 0.000 0.261 199 M C 1.683 178.001 176.300 0.031 0.000 1.070 199 M CA 1.127 56.449 55.300 0.037 0.000 1.125 199 M CB 0.126 32.749 32.600 0.040 0.000 1.339 199 M HN 0.189 nan 8.290 nan 0.000 0.409 200 L N 0.089 121.319 121.223 0.013 0.000 2.095 200 L HA 0.121 4.461 4.340 0.000 0.000 0.204 200 L C 1.368 178.241 176.870 0.005 0.000 1.080 200 L CA 1.279 56.114 54.840 -0.008 0.000 0.759 200 L CB -1.933 40.088 42.059 -0.063 0.000 0.914 200 L HN 0.512 nan 8.230 nan 0.000 0.439 201 A N 0.000 122.831 122.820 0.019 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.053 52.037 0.027 0.000 0.836 201 A CB 0.000 19.014 19.000 0.024 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486