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 3mlt_1_L DATA FIRST_RESID 1 DATA SEQUENCE SYDLTQPPSX VSVSPGQTAS IScSGDKLDD KYVSWYYQRP GQSPVLLMYQ DATA SEQUENCE DFKRPSGIPE RLSGSKSGKT ATLTISGTQS LDEGDYYcQA WDASGTKLTV DATA SEQUENCE LFGDGRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHKSYScQVT DATA SEQUENCE HEGSTVEKTV APT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.559 174.600 -0.068 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.221 63.200 0.035 0.000 0.593 2 Y N 2.773 123.072 120.300 -0.002 0.000 2.952 2 Y HA 0.243 4.789 4.550 -0.008 0.000 0.352 2 Y C -0.395 175.501 175.900 -0.007 0.000 1.275 2 Y CA 0.060 58.159 58.100 -0.002 0.000 1.455 2 Y CB 0.020 38.480 38.460 0.001 0.000 1.319 2 Y HN 0.034 nan 8.280 nan 0.000 0.668 3 D N 1.624 122.090 120.400 0.109 0.000 2.185 3 D HA 0.425 5.061 4.640 -0.007 0.000 0.247 3 D C -0.606 175.750 176.300 0.092 0.000 1.027 3 D CA -0.485 53.522 54.000 0.012 0.000 0.861 3 D CB 1.702 42.528 40.800 0.043 0.000 1.202 3 D HN 0.571 nan 8.370 nan 0.000 0.453 4 L N 1.125 122.358 121.223 0.016 0.000 2.292 4 L HA 0.377 4.713 4.340 -0.007 0.000 0.284 4 L C 0.396 177.310 176.870 0.073 0.000 1.065 4 L CA -0.357 54.518 54.840 0.059 0.000 0.806 4 L CB 0.971 43.031 42.059 0.002 0.000 1.175 4 L HN 0.121 nan 8.230 nan 0.000 0.431 5 T N 2.975 117.582 114.554 0.088 0.000 2.758 5 T HA 0.464 4.810 4.350 -0.007 0.000 0.285 5 T C -0.344 174.418 174.700 0.104 0.000 0.981 5 T CA -0.619 61.534 62.100 0.088 0.000 0.965 5 T CB 1.326 70.242 68.868 0.080 0.000 0.927 5 T HN 0.525 nan 8.240 nan 0.000 0.448 6 Q N 2.917 122.784 119.800 0.112 0.000 2.399 6 Q HA 0.533 4.869 4.340 -0.007 0.000 0.276 6 Q C -2.593 173.465 176.000 0.097 0.000 1.098 6 Q CA -2.514 53.369 55.803 0.134 0.000 0.827 6 Q CB 1.292 30.142 28.738 0.186 0.000 1.386 6 Q HN 0.355 nan 8.270 nan 0.000 0.443 7 P HA 0.042 nan 4.420 nan 0.000 0.271 7 P C -2.139 175.191 177.300 0.050 0.000 1.216 7 P CA -1.136 61.998 63.100 0.056 0.000 0.776 7 P CB 0.698 32.424 31.700 0.044 0.000 0.881 8 P HA -0.075 nan 4.420 nan 0.000 0.221 8 P C 0.251 177.563 177.300 0.020 0.000 1.150 8 P CA 1.066 64.183 63.100 0.029 0.000 0.800 8 P CB 0.292 32.007 31.700 0.024 0.000 0.787 12 S N 2.052 117.748 115.700 -0.007 0.000 2.538 12 S HA 0.955 5.422 4.470 -0.007 0.000 0.288 12 S C -1.546 173.055 174.600 0.002 0.000 1.108 12 S CA -0.382 57.819 58.200 0.001 0.000 0.971 12 S CB 1.895 65.091 63.200 -0.006 0.000 1.041 12 S HN 0.922 nan 8.310 nan 0.000 0.483 13 V N 2.769 122.692 119.914 0.014 0.000 3.188 13 V HA 0.647 4.763 4.120 -0.007 0.000 0.305 13 V C -0.302 175.810 176.094 0.029 0.000 1.232 13 V CA -0.589 61.717 62.300 0.010 0.000 1.043 13 V CB 2.720 34.539 31.823 -0.008 0.000 1.068 13 V HN 0.930 nan 8.190 nan 0.000 0.439 14 S N 2.842 118.556 115.700 0.023 0.000 2.654 14 S HA 0.598 5.064 4.470 -0.007 0.000 0.283 14 S C -2.691 171.924 174.600 0.024 0.000 1.180 14 S CA -1.068 57.152 58.200 0.033 0.000 1.021 14 S CB 1.774 64.989 63.200 0.026 0.000 1.018 14 S HN 0.589 nan 8.310 nan 0.000 0.532 15 P HA 0.182 nan 4.420 nan 0.000 0.264 15 P C 0.909 178.213 177.300 0.007 0.000 1.183 15 P CA 1.036 64.147 63.100 0.019 0.000 0.763 15 P CB 0.224 31.935 31.700 0.018 0.000 0.807 16 G N 1.624 110.424 108.800 -0.000 0.000 2.358 16 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.224 16 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.224 16 G C 0.260 175.153 174.900 -0.012 0.000 1.073 16 G CA -0.346 44.750 45.100 -0.007 0.000 0.635 16 G HN 0.571 nan 8.290 nan 0.000 0.509 17 Q N 1.251 121.044 119.800 -0.010 0.000 2.432 17 Q HA 0.430 4.766 4.340 -0.007 0.000 0.264 17 Q C -0.034 175.949 176.000 -0.029 0.000 1.035 17 Q CA 0.791 56.584 55.803 -0.017 0.000 0.908 17 Q CB 0.409 29.139 28.738 -0.013 0.000 1.280 17 Q HN 0.329 nan 8.270 nan 0.000 0.455 18 T N 1.314 115.845 114.554 -0.038 0.000 2.817 18 T HA 0.447 4.793 4.350 -0.007 0.000 0.293 18 T C -0.458 174.201 174.700 -0.070 0.000 0.964 18 T CA -0.557 61.509 62.100 -0.056 0.000 1.085 18 T CB 1.011 69.846 68.868 -0.056 0.000 0.921 18 T HN 0.601 nan 8.240 nan 0.000 0.502 19 A N 2.619 125.380 122.820 -0.098 0.000 2.312 19 A HA 0.733 5.049 4.320 -0.007 0.000 0.326 19 A C 0.140 177.623 177.584 -0.167 0.000 1.172 19 A CA -0.646 51.317 52.037 -0.123 0.000 0.821 19 A CB 1.077 19.993 19.000 -0.140 0.000 1.166 19 A HN 0.656 nan 8.150 nan 0.000 0.493 20 S N 1.153 116.762 115.700 -0.151 0.000 2.561 20 S HA 0.672 5.138 4.470 -0.007 0.000 0.303 20 S C -1.043 173.462 174.600 -0.159 0.000 1.110 20 S CA -0.393 57.711 58.200 -0.159 0.000 1.034 20 S CB 0.225 63.368 63.200 -0.095 0.000 1.010 20 S HN 0.509 nan 8.310 nan 0.000 0.482 21 I N 4.061 124.497 120.570 -0.224 0.000 2.410 21 I HA 0.330 4.497 4.170 -0.007 0.000 0.286 21 I C 0.216 176.325 176.117 -0.014 0.000 1.009 21 I CA -0.421 60.787 61.300 -0.153 0.000 1.111 21 I CB 2.052 39.880 38.000 -0.287 0.000 1.262 21 I HN 0.638 nan 8.210 nan 0.000 0.443 22 S N 5.064 120.831 115.700 0.112 0.000 2.616 22 S HA 0.586 5.052 4.470 -0.007 0.000 0.277 22 S C -0.545 174.252 174.600 0.329 0.000 1.234 22 S CA -0.563 57.759 58.200 0.204 0.000 1.028 22 S CB 1.789 65.061 63.200 0.119 0.000 0.988 22 S HN 0.755 nan 8.310 nan 0.000 0.522 23 c N 3.221 122.016 118.600 0.325 0.000 2.522 23 c HA 0.733 5.299 4.570 -0.007 0.000 0.344 23 c C -0.416 173.759 174.090 0.140 0.000 1.104 23 c CA -0.309 56.149 56.329 0.216 0.000 1.317 23 c CB 0.086 42.661 42.510 0.108 0.000 1.896 23 c HN 0.966 nan 8.230 nan 0.000 0.443 24 S N 3.412 119.181 115.700 0.114 0.000 2.549 24 S HA 0.995 5.461 4.470 -0.007 0.000 0.297 24 S C 0.014 174.684 174.600 0.115 0.000 1.115 24 S CA -0.337 57.922 58.200 0.099 0.000 1.059 24 S CB 1.802 65.051 63.200 0.081 0.000 1.046 24 S HN 1.456 nan 8.310 nan 0.000 0.506 25 G N 0.394 109.257 108.800 0.106 0.000 2.519 25 G HA2 0.382 4.338 3.960 -0.007 0.000 0.292 25 G HA3 0.382 4.338 3.960 -0.007 0.000 0.292 25 G C -0.297 174.541 174.900 -0.103 0.000 1.507 25 G CA -0.647 44.542 45.100 0.149 0.000 0.806 25 G HN 0.597 nan 8.290 nan 0.000 0.523 26 D N -0.105 120.106 120.400 -0.314 0.000 2.154 26 D HA -0.147 4.489 4.640 -0.007 0.000 0.190 26 D C 1.687 177.651 176.300 -0.560 0.000 1.003 26 D CA 1.684 55.399 54.000 -0.475 0.000 0.849 26 D CB 0.203 40.729 40.800 -0.456 0.000 0.942 26 D HN 0.363 nan 8.370 nan 0.000 0.446 27 K N -0.342 119.489 120.400 -0.949 0.000 2.498 27 K HA 0.238 4.554 4.320 -0.007 0.000 0.207 27 K C 1.271 177.765 176.600 -0.177 0.000 1.033 27 K CA -0.283 55.746 56.287 -0.430 0.000 1.138 27 K CB 0.508 32.804 32.500 -0.340 0.000 0.860 27 K HN 0.186 nan 8.250 nan 0.000 0.490 28 L N 1.828 122.984 121.223 -0.111 0.000 2.129 28 L HA -0.257 4.079 4.340 -0.007 0.000 0.212 28 L C 1.855 178.743 176.870 0.030 0.000 1.087 28 L CA 1.592 56.451 54.840 0.030 0.000 0.757 28 L CB -0.441 41.659 42.059 0.068 0.000 0.896 28 L HN 0.495 nan 8.230 nan 0.000 0.434 29 D N -0.633 119.765 120.400 -0.003 0.000 2.178 29 D HA -0.193 4.443 4.640 -0.007 0.000 0.202 29 D C 0.798 177.098 176.300 -0.000 0.000 0.974 29 D CA 0.990 54.997 54.000 0.011 0.000 0.841 29 D CB -0.376 40.423 40.800 -0.001 0.000 0.953 29 D HN 0.400 nan 8.370 nan 0.000 0.478 30 D N 0.378 120.760 120.400 -0.031 0.000 2.395 30 D HA 0.142 4.778 4.640 -0.007 0.000 0.226 30 D C -0.015 176.222 176.300 -0.105 0.000 1.146 30 D CA -0.054 53.907 54.000 -0.064 0.000 0.830 30 D CB 0.490 41.250 40.800 -0.067 0.000 0.958 30 D HN 0.239 nan 8.370 nan 0.000 0.501 31 K N 0.707 121.080 120.400 -0.045 0.000 2.397 31 K HA 0.243 4.559 4.320 -0.007 0.000 0.253 31 K C -0.992 175.659 176.600 0.085 0.000 0.932 31 K CA -0.795 55.478 56.287 -0.023 0.000 0.795 31 K CB 1.867 34.425 32.500 0.098 0.000 1.159 31 K HN -0.191 nan 8.250 nan 0.000 0.424 32 Y N 1.321 121.697 120.300 0.127 0.000 2.526 32 Y HA 0.049 4.595 4.550 -0.007 0.000 0.330 32 Y C 0.510 176.483 175.900 0.122 0.000 1.156 32 Y CA -0.483 57.691 58.100 0.124 0.000 1.419 32 Y CB 0.389 38.926 38.460 0.129 0.000 1.250 32 Y HN 0.134 nan 8.280 nan 0.000 0.540 33 V N 3.666 123.727 119.914 0.246 0.000 2.483 33 V HA 0.452 4.568 4.120 -0.007 0.000 0.295 33 V C 0.014 176.124 176.094 0.026 0.000 1.035 33 V CA -0.723 61.619 62.300 0.071 0.000 0.896 33 V CB 1.756 33.577 31.823 -0.004 0.000 0.986 33 V HN 0.786 nan 8.190 nan 0.000 0.447 34 S N 2.664 118.328 115.700 -0.060 0.000 2.578 34 S HA 0.701 5.167 4.470 -0.007 0.000 0.301 34 S C -1.384 173.061 174.600 -0.258 0.000 1.091 34 S CA -0.509 57.644 58.200 -0.079 0.000 1.032 34 S CB 1.397 64.589 63.200 -0.013 0.000 1.064 34 S HN 0.642 nan 8.310 nan 0.000 0.508 35 W N 1.170 122.367 121.300 -0.172 0.000 2.819 35 W HA 0.614 5.271 4.660 -0.004 0.000 0.337 35 W C -1.439 174.957 176.519 -0.205 0.000 1.077 35 W CA -0.534 56.805 57.345 -0.010 0.000 1.226 35 W CB 1.114 30.624 29.460 0.084 0.000 1.419 35 W HN 0.551 nan 8.180 nan 0.000 0.502 36 Y N 1.843 122.497 120.300 0.590 0.000 2.477 36 Y HA 0.359 4.905 4.550 -0.007 0.000 0.347 36 Y C -0.822 175.331 175.900 0.421 0.000 0.981 36 Y CA -1.457 56.908 58.100 0.442 0.000 1.033 36 Y CB 1.612 40.285 38.460 0.356 0.000 1.245 36 Y HN 0.331 nan 8.280 nan 0.000 0.455 37 Y N 3.102 123.564 120.300 0.271 0.000 2.342 37 Y HA 0.502 5.047 4.550 -0.009 0.000 0.334 37 Y C -0.702 175.207 175.900 0.016 0.000 1.067 37 Y CA -0.832 57.230 58.100 -0.063 0.000 1.128 37 Y CB 1.368 39.757 38.460 -0.118 0.000 1.200 37 Y HN 0.649 nan 8.280 nan 0.000 0.464 38 Q N 6.896 126.204 119.800 -0.820 0.000 2.290 38 Q HA 0.330 4.666 4.340 -0.007 0.000 0.269 38 Q C -1.357 174.092 176.000 -0.917 0.000 1.016 38 Q CA -1.007 54.406 55.803 -0.650 0.000 0.754 38 Q CB 1.190 29.826 28.738 -0.170 0.000 1.247 38 Q HN 0.883 nan 8.270 nan 0.000 0.451 39 R N 4.792 124.850 120.500 -0.736 0.000 2.340 39 R HA 0.385 4.721 4.340 -0.007 0.000 0.300 39 R C -2.291 173.917 176.300 -0.153 0.000 1.069 39 R CA -1.350 54.563 56.100 -0.311 0.000 0.984 39 R CB 0.535 30.827 30.300 -0.014 0.000 1.003 39 R HN 0.369 nan 8.270 nan 0.000 0.459 40 P HA -0.007 nan 4.420 nan 0.000 0.265 40 P C 0.432 177.714 177.300 -0.029 0.000 1.187 40 P CA 1.094 64.165 63.100 -0.048 0.000 0.766 40 P CB 0.714 32.406 31.700 -0.012 0.000 0.820 41 G N 0.653 109.435 108.800 -0.030 0.000 2.304 41 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.252 41 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.252 41 G C 0.268 175.152 174.900 -0.026 0.000 1.014 41 G CA -0.009 45.078 45.100 -0.022 0.000 0.619 41 G HN 0.573 nan 8.290 nan 0.000 0.525 42 Q N 0.327 120.106 119.800 -0.036 0.000 2.207 42 Q HA 0.678 5.014 4.340 -0.007 0.000 0.237 42 Q C 0.148 176.121 176.000 -0.046 0.000 0.998 42 Q CA -0.369 55.418 55.803 -0.027 0.000 0.951 42 Q CB 1.041 29.776 28.738 -0.005 0.000 1.213 42 Q HN 0.241 nan 8.270 nan 0.000 0.499 43 S N 1.623 117.308 115.700 -0.026 0.000 2.584 43 S HA 0.360 4.826 4.470 -0.007 0.000 0.273 43 S C -2.145 172.444 174.600 -0.019 0.000 1.311 43 S CA -0.821 57.361 58.200 -0.031 0.000 1.034 43 S CB 0.394 63.590 63.200 -0.007 0.000 0.939 43 S HN 0.305 nan 8.310 nan 0.000 0.513 44 P HA 0.222 nan 4.420 nan 0.000 0.270 44 P C -1.248 176.143 177.300 0.151 0.000 1.223 44 P CA -0.288 62.830 63.100 0.030 0.000 0.785 44 P CB 0.413 32.085 31.700 -0.046 0.000 0.923 45 V N 2.692 122.768 119.914 0.269 0.000 2.588 45 V HA 0.229 4.345 4.120 -0.007 0.000 0.304 45 V C -0.231 176.077 176.094 0.357 0.000 1.042 45 V CA -0.858 61.618 62.300 0.293 0.000 0.877 45 V CB 1.850 33.843 31.823 0.285 0.000 0.996 45 V HN 0.368 nan 8.190 nan 0.000 0.425 46 L N 5.488 126.882 121.223 0.286 0.000 2.361 46 L HA 0.360 4.697 4.340 -0.007 0.000 0.278 46 L C 0.528 177.461 176.870 0.105 0.000 1.113 46 L CA 0.734 55.653 54.840 0.131 0.000 0.849 46 L CB 0.448 42.581 42.059 0.123 0.000 1.155 46 L HN 0.651 nan 8.230 nan 0.000 0.452 47 L N 4.920 126.193 121.223 0.084 0.000 2.609 47 L HA 0.381 4.717 4.340 -0.007 0.000 0.230 47 L C 0.003 176.935 176.870 0.103 0.000 1.087 47 L CA -0.013 54.901 54.840 0.124 0.000 0.874 47 L CB 0.084 42.251 42.059 0.180 0.000 1.114 47 L HN 0.629 nan 8.230 nan 0.000 0.488 48 M N 0.096 119.756 119.600 0.099 0.000 2.323 48 M HA 0.327 4.803 4.480 -0.007 0.000 0.278 48 M C -1.776 174.578 176.300 0.089 0.000 1.069 48 M CA -0.658 54.692 55.300 0.084 0.000 0.950 48 M CB 1.422 34.143 32.600 0.202 0.000 1.879 48 M HN 0.119 nan 8.290 nan 0.000 0.491 49 Y N 0.913 121.174 120.300 -0.065 0.000 2.605 49 Y HA 0.685 5.232 4.550 -0.006 0.000 0.343 49 Y C 0.093 175.881 175.900 -0.187 0.000 1.036 49 Y CA -1.038 57.004 58.100 -0.097 0.000 1.065 49 Y CB 1.336 39.736 38.460 -0.099 0.000 1.288 49 Y HN 0.837 nan 8.280 nan 0.000 0.481 50 Q N 2.517 122.250 119.800 -0.112 0.000 2.435 50 Q HA -0.321 4.015 4.340 -0.007 0.000 0.312 50 Q C -0.366 175.492 176.000 -0.237 0.000 1.333 50 Q CA 1.347 56.926 55.803 -0.373 0.000 0.883 50 Q CB -1.151 27.193 28.738 -0.657 0.000 1.170 50 Q HN 1.090 nan 8.270 nan 0.000 0.443 51 D N -2.567 117.847 120.400 0.023 0.000 3.322 51 D HA -0.292 4.344 4.640 -0.007 0.000 0.190 51 D C 0.559 176.977 176.300 0.197 0.000 1.485 51 D CA 2.446 56.560 54.000 0.190 0.000 2.184 51 D CB -1.436 39.556 40.800 0.321 0.000 1.315 51 D HN 0.602 nan 8.370 nan 0.000 0.435 52 F N -0.346 119.567 119.950 -0.062 0.000 2.975 52 F HA 0.423 4.946 4.527 -0.008 0.000 0.366 52 F C -0.029 175.661 175.800 -0.184 0.000 1.071 52 F CA -0.648 57.303 58.000 -0.081 0.000 1.102 52 F CB 0.390 39.361 39.000 -0.049 0.000 1.176 52 F HN -0.272 nan 8.300 nan 0.000 0.545 53 K N 2.512 122.392 120.400 -0.866 0.000 2.183 53 K HA 0.482 4.798 4.320 -0.007 0.000 0.274 53 K C -0.371 175.820 176.600 -0.681 0.000 1.009 53 K CA -0.549 55.190 56.287 -0.914 0.000 0.888 53 K CB 1.446 33.057 32.500 -1.481 0.000 1.078 53 K HN 0.107 nan 8.250 nan 0.000 0.459 54 R N 3.347 123.694 120.500 -0.256 0.000 2.265 54 R HA 0.239 4.575 4.340 -0.007 0.000 0.319 54 R C -2.289 174.092 176.300 0.134 0.000 1.006 54 R CA -1.945 54.133 56.100 -0.036 0.000 0.880 54 R CB 0.673 30.972 30.300 -0.002 0.000 1.077 54 R HN 0.389 nan 8.270 nan 0.000 0.454 55 P HA -0.099 nan 4.420 nan 0.000 0.267 55 P C -0.332 177.038 177.300 0.116 0.000 1.201 55 P CA 0.023 63.253 63.100 0.218 0.000 0.775 55 P CB 0.584 32.374 31.700 0.150 0.000 0.854 56 S N 1.463 117.213 115.700 0.084 0.000 2.546 56 S HA 0.325 4.791 4.470 -0.007 0.000 0.290 56 S C 1.387 176.015 174.600 0.047 0.000 1.290 56 S CA 0.819 59.053 58.200 0.056 0.000 1.069 56 S CB -1.100 62.124 63.200 0.040 0.000 0.846 56 S HN 0.909 nan 8.310 nan 0.000 0.495 57 G N 3.805 112.628 108.800 0.039 0.000 2.232 57 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.226 57 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.226 57 G C 0.083 175.000 174.900 0.030 0.000 0.996 57 G CA 0.017 45.136 45.100 0.032 0.000 0.626 57 G HN 0.708 nan 8.290 nan 0.000 0.509 58 I N 3.529 124.122 120.570 0.037 0.000 2.441 58 I HA 0.337 4.503 4.170 -0.007 0.000 0.287 58 I C -1.454 174.673 176.117 0.016 0.000 1.049 58 I CA -2.680 58.638 61.300 0.030 0.000 1.381 58 I CB 0.475 38.503 38.000 0.047 0.000 1.409 58 I HN 0.025 nan 8.210 nan 0.000 0.523 59 P HA 0.151 nan 4.420 nan 0.000 0.277 59 P C 0.571 177.867 177.300 -0.006 0.000 1.240 59 P CA -0.430 62.669 63.100 -0.003 0.000 0.798 59 P CB 1.005 32.698 31.700 -0.012 0.000 0.979 60 E N 2.803 123.001 120.200 -0.004 0.000 2.219 60 E HA -0.242 4.104 4.350 -0.007 0.000 0.198 60 E C 1.476 178.066 176.600 -0.016 0.000 0.998 60 E CA 0.987 57.384 56.400 -0.005 0.000 0.818 60 E CB -0.014 29.686 29.700 -0.002 0.000 0.741 60 E HN 0.425 nan 8.360 nan 0.000 0.477 61 R N -0.054 120.432 120.500 -0.023 0.000 2.339 61 R HA 0.024 4.360 4.340 -0.007 0.000 0.199 61 R C -0.196 176.073 176.300 -0.051 0.000 1.018 61 R CA 0.124 56.203 56.100 -0.034 0.000 1.036 61 R CB -0.090 30.190 30.300 -0.033 0.000 0.899 61 R HN 0.010 nan 8.270 nan 0.000 0.473 62 L N 1.812 123.006 121.223 -0.048 0.000 2.287 62 L HA 0.339 4.675 4.340 -0.007 0.000 0.287 62 L C -0.302 176.532 176.870 -0.059 0.000 1.022 62 L CA -0.316 54.481 54.840 -0.070 0.000 0.814 62 L CB 1.749 43.775 42.059 -0.055 0.000 1.217 62 L HN 0.268 nan 8.230 nan 0.000 0.420 63 S N 1.474 117.124 115.700 -0.083 0.000 2.541 63 S HA 0.922 5.388 4.470 -0.007 0.000 0.280 63 S C -0.377 174.184 174.600 -0.065 0.000 1.112 63 S CA -0.518 57.653 58.200 -0.048 0.000 0.925 63 S CB 1.882 65.066 63.200 -0.026 0.000 1.067 63 S HN 0.745 nan 8.310 nan 0.000 0.479 64 G N 1.037 109.846 108.800 0.014 0.000 2.379 64 G HA2 0.647 4.603 3.960 -0.007 0.000 0.327 64 G HA3 0.647 4.603 3.960 -0.007 0.000 0.327 64 G C -0.334 174.646 174.900 0.134 0.000 1.145 64 G CA -0.332 44.808 45.100 0.066 0.000 0.905 64 G HN 1.458 nan 8.290 nan 0.000 0.466 65 S N 0.636 116.415 115.700 0.132 0.000 2.720 65 S HA 0.882 5.348 4.470 -0.007 0.000 0.287 65 S C -0.949 173.745 174.600 0.157 0.000 1.168 65 S CA -0.922 57.349 58.200 0.119 0.000 0.832 65 S CB 2.577 65.804 63.200 0.044 0.000 1.166 65 S HN 0.715 nan 8.310 nan 0.000 0.493 66 K N -0.171 120.299 120.400 0.116 0.000 2.546 66 K HA 0.666 4.982 4.320 -0.007 0.000 0.264 66 K C -1.978 174.668 176.600 0.077 0.000 0.937 66 K CA -0.093 56.267 56.287 0.122 0.000 0.833 66 K CB 2.204 34.792 32.500 0.147 0.000 1.378 66 K HN 1.040 nan 8.250 nan 0.000 0.432 67 S N 2.526 118.269 115.700 0.072 0.000 2.599 67 S HA 0.581 5.047 4.470 -0.007 0.000 0.269 67 S C 0.168 174.794 174.600 0.044 0.000 1.135 67 S CA 0.361 58.589 58.200 0.047 0.000 1.027 67 S CB 0.255 63.477 63.200 0.037 0.000 1.129 67 S HN 1.379 nan 8.310 nan 0.000 0.458 68 G N 5.275 114.095 108.800 0.033 0.000 2.574 68 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.286 68 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.286 68 G C 0.261 175.178 174.900 0.028 0.000 1.212 68 G CA 0.591 45.705 45.100 0.023 0.000 0.979 68 G HN 0.997 nan 8.290 nan 0.000 0.557 69 K N 0.668 121.080 120.400 0.020 0.000 2.487 69 K HA 0.307 4.623 4.320 -0.007 0.000 0.192 69 K C 0.608 177.241 176.600 0.054 0.000 1.027 69 K CA 0.924 57.223 56.287 0.020 0.000 1.054 69 K CB 0.253 32.749 32.500 -0.005 0.000 0.824 69 K HN 0.340 nan 8.250 nan 0.000 0.510 70 T N 1.620 116.216 114.554 0.069 0.000 2.756 70 T HA 0.496 4.842 4.350 -0.007 0.000 0.290 70 T C -0.388 174.395 174.700 0.138 0.000 0.985 70 T CA -0.746 61.414 62.100 0.099 0.000 0.955 70 T CB 1.334 70.253 68.868 0.084 0.000 0.930 70 T HN 0.199 nan 8.240 nan 0.000 0.451 71 A N 3.449 126.383 122.820 0.190 0.000 2.304 71 A HA 0.762 5.078 4.320 -0.007 0.000 0.301 71 A C 0.286 178.102 177.584 0.388 0.000 1.132 71 A CA -0.518 51.693 52.037 0.290 0.000 0.819 71 A CB 0.577 19.763 19.000 0.310 0.000 1.094 71 A HN 0.699 nan 8.150 nan 0.000 0.492 72 T N 1.586 116.339 114.554 0.331 0.000 2.886 72 T HA 0.503 4.849 4.350 -0.007 0.000 0.292 72 T C -1.118 173.522 174.700 -0.100 0.000 1.012 72 T CA -0.285 61.906 62.100 0.152 0.000 0.982 72 T CB 1.247 70.142 68.868 0.045 0.000 1.018 72 T HN 0.624 nan 8.240 nan 0.000 0.451 73 L N 2.862 123.756 121.223 -0.548 0.000 2.322 73 L HA 0.743 5.079 4.340 -0.007 0.000 0.281 73 L C -0.509 176.066 176.870 -0.492 0.000 1.014 73 L CA 0.155 54.506 54.840 -0.815 0.000 0.815 73 L CB 1.628 42.718 42.059 -1.615 0.000 1.247 73 L HN 0.634 nan 8.230 nan 0.000 0.421 74 T N 6.362 120.713 114.554 -0.339 0.000 2.807 74 T HA 0.634 4.980 4.350 -0.007 0.000 0.279 74 T C -0.385 174.181 174.700 -0.222 0.000 0.993 74 T CA -0.104 61.855 62.100 -0.235 0.000 0.970 74 T CB 0.926 69.706 68.868 -0.146 0.000 0.950 74 T HN 0.433 nan 8.240 nan 0.000 0.441 75 I N 3.287 123.730 120.570 -0.211 0.000 2.410 75 I HA 0.397 4.563 4.170 -0.007 0.000 0.286 75 I C 0.412 176.460 176.117 -0.115 0.000 1.009 75 I CA -0.595 60.602 61.300 -0.171 0.000 1.111 75 I CB 1.623 39.496 38.000 -0.212 0.000 1.262 75 I HN 0.650 nan 8.210 nan 0.000 0.443 76 S N 3.389 119.039 115.700 -0.084 0.000 2.664 76 S HA 0.769 5.235 4.470 -0.007 0.000 0.304 76 S C 0.683 175.255 174.600 -0.046 0.000 1.099 76 S CA -0.158 58.006 58.200 -0.060 0.000 1.003 76 S CB 1.748 64.917 63.200 -0.051 0.000 1.092 76 S HN 1.168 nan 8.310 nan 0.000 0.525 77 G N 1.528 110.307 108.800 -0.034 0.000 2.338 77 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.296 77 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.296 77 G C 0.156 175.043 174.900 -0.023 0.000 1.040 77 G CA 0.221 45.306 45.100 -0.024 0.000 1.004 77 G HN 1.728 nan 8.290 nan 0.000 0.509 78 T N -1.693 112.846 114.554 -0.024 0.000 2.834 78 T HA 0.531 4.877 4.350 -0.007 0.000 0.298 78 T C 0.291 174.992 174.700 0.002 0.000 0.966 78 T CA 0.490 62.580 62.100 -0.018 0.000 1.141 78 T CB 1.151 70.005 68.868 -0.023 0.000 0.905 78 T HN 1.020 nan 8.240 nan 0.000 0.535 79 Q N 2.709 122.515 119.800 0.010 0.000 2.458 79 Q HA 0.590 4.926 4.340 -0.007 0.000 0.282 79 Q C 0.924 176.950 176.000 0.043 0.000 1.106 79 Q CA -1.205 54.611 55.803 0.022 0.000 0.814 79 Q CB 1.488 30.232 28.738 0.011 0.000 1.425 79 Q HN 0.411 nan 8.270 nan 0.000 0.437 80 S N 0.428 116.161 115.700 0.055 0.000 2.380 80 S HA -0.195 4.271 4.470 -0.007 0.000 0.229 80 S C 1.561 176.213 174.600 0.086 0.000 1.043 80 S CA 1.462 59.710 58.200 0.080 0.000 1.038 80 S CB -0.402 62.845 63.200 0.078 0.000 0.872 80 S HN 0.599 nan 8.310 nan 0.000 0.456 81 L N 1.438 122.696 121.223 0.058 0.000 2.270 81 L HA -0.220 4.116 4.340 -0.007 0.000 0.217 81 L C 1.362 178.261 176.870 0.050 0.000 1.107 81 L CA 1.572 56.442 54.840 0.051 0.000 0.772 81 L CB -0.650 41.417 42.059 0.014 0.000 0.902 81 L HN 0.322 nan 8.230 nan 0.000 0.439 82 D N -0.405 120.028 120.400 0.055 0.000 2.323 82 D HA -0.059 4.577 4.640 -0.007 0.000 0.209 82 D C 0.761 177.232 176.300 0.286 0.000 0.973 82 D CA 0.223 54.270 54.000 0.079 0.000 0.874 82 D CB 0.030 40.880 40.800 0.084 0.000 0.930 82 D HN 0.391 nan 8.370 nan 0.000 0.521 83 E N 0.047 120.391 120.200 0.241 0.000 2.502 83 E HA 0.270 4.616 4.350 -0.007 0.000 0.261 83 E C 0.620 177.398 176.600 0.297 0.000 0.974 83 E CA 0.374 56.926 56.400 0.254 0.000 0.936 83 E CB 0.387 30.196 29.700 0.182 0.000 0.926 83 E HN 0.232 nan 8.360 nan 0.000 0.459 84 G N 3.379 112.309 108.800 0.217 0.000 2.332 84 G HA2 -0.048 3.908 3.960 -0.007 0.000 0.265 84 G HA3 -0.048 3.908 3.960 -0.007 0.000 0.265 84 G C -1.631 173.235 174.900 -0.057 0.000 1.329 84 G CA -0.823 44.283 45.100 0.011 0.000 0.949 84 G HN 0.511 nan 8.290 nan 0.000 0.476 85 D N 0.171 120.387 120.400 -0.307 0.000 2.192 85 D HA 0.595 5.231 4.640 -0.007 0.000 0.246 85 D C -1.142 174.851 176.300 -0.512 0.000 1.042 85 D CA 0.173 53.992 54.000 -0.302 0.000 0.847 85 D CB 1.745 42.390 40.800 -0.259 0.000 1.186 85 D HN 0.263 nan 8.370 nan 0.000 0.461 86 Y N 0.901 121.069 120.300 -0.219 0.000 2.393 86 Y HA 0.377 4.926 4.550 -0.002 0.000 0.341 86 Y C -0.546 175.279 175.900 -0.126 0.000 0.988 86 Y CA -0.816 57.293 58.100 0.014 0.000 1.078 86 Y CB 1.362 39.917 38.460 0.158 0.000 1.203 86 Y HN 0.235 nan 8.280 nan 0.000 0.453 87 Y N 1.707 122.340 120.300 0.555 0.000 2.391 87 Y HA 0.525 5.073 4.550 -0.002 0.000 0.341 87 Y C 0.111 176.233 175.900 0.370 0.000 0.965 87 Y CA -1.384 56.965 58.100 0.416 0.000 1.067 87 Y CB 1.320 39.946 38.460 0.276 0.000 1.199 87 Y HN 0.767 nan 8.280 nan 0.000 0.450 88 c N 1.439 120.074 118.600 0.058 0.000 2.362 88 c HA 0.933 5.499 4.570 -0.007 0.000 0.363 88 c C -0.550 173.494 174.090 -0.077 0.000 1.220 88 c CA -0.642 55.374 56.329 -0.522 0.000 2.379 88 c CB 0.698 42.502 42.510 -1.177 0.000 2.351 88 c HN 0.943 nan 8.230 nan 0.000 0.582 89 Q N 1.256 120.945 119.800 -0.186 0.000 2.386 89 Q HA 0.778 5.114 4.340 -0.007 0.000 0.274 89 Q C -1.079 174.768 176.000 -0.255 0.000 1.011 89 Q CA -0.271 55.358 55.803 -0.291 0.000 0.867 89 Q CB 1.374 29.822 28.738 -0.484 0.000 1.409 89 Q HN 1.548 nan 8.270 nan 0.000 0.395 90 A N 1.348 123.971 122.820 -0.329 0.000 2.548 90 A HA 0.930 5.246 4.320 -0.007 0.000 0.282 90 A C -1.793 175.556 177.584 -0.391 0.000 1.288 90 A CA -0.885 51.056 52.037 -0.161 0.000 0.748 90 A CB 0.861 19.886 19.000 0.041 0.000 1.339 90 A HN 0.660 nan 8.150 nan 0.000 0.475 91 W N -0.835 120.424 121.300 -0.068 0.000 2.719 91 W HA 0.614 5.271 4.660 -0.006 0.000 0.352 91 W C -0.813 175.680 176.519 -0.044 0.000 1.085 91 W CA 0.297 57.597 57.345 -0.074 0.000 1.187 91 W CB 1.602 31.045 29.460 -0.028 0.000 1.417 91 W HN 0.763 nan 8.180 nan 0.000 0.557 92 D N 0.320 120.840 120.400 0.200 0.000 2.879 92 D HA 0.656 5.292 4.640 -0.007 0.000 0.236 92 D C -1.439 174.958 176.300 0.162 0.000 1.171 92 D CA -0.599 53.500 54.000 0.166 0.000 0.868 92 D CB 1.535 42.360 40.800 0.041 0.000 1.598 92 D HN 0.431 nan 8.370 nan 0.000 0.497 93 A N 2.398 125.300 122.820 0.136 0.000 2.360 93 A HA 0.563 4.879 4.320 -0.007 0.000 0.309 93 A C -0.768 176.859 177.584 0.072 0.000 1.311 93 A CA -0.667 51.424 52.037 0.091 0.000 0.805 93 A CB 0.949 19.985 19.000 0.060 0.000 1.144 93 A HN 0.387 nan 8.150 nan 0.000 0.486 94 S N 1.652 117.390 115.700 0.063 0.000 2.422 94 S HA 0.564 5.030 4.470 -0.007 0.000 0.298 94 S C 0.862 175.483 174.600 0.035 0.000 1.118 94 S CA 0.108 58.339 58.200 0.051 0.000 1.083 94 S CB 1.095 64.325 63.200 0.050 0.000 0.971 94 S HN 1.652 nan 8.310 nan 0.000 0.478 95 G N 3.512 112.316 108.800 0.007 0.000 2.964 95 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.289 95 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.289 95 G C -0.163 174.744 174.900 0.011 0.000 0.276 95 G CA -0.247 44.857 45.100 0.008 0.000 1.210 95 G HN 0.636 nan 8.290 nan 0.000 0.228 96 T N 3.673 118.234 114.554 0.011 0.000 2.728 96 T HA 0.339 4.685 4.350 -0.007 0.000 0.296 96 T C 0.581 175.295 174.700 0.023 0.000 0.940 96 T CA -0.321 61.788 62.100 0.016 0.000 1.013 96 T CB 1.220 70.095 68.868 0.011 0.000 0.912 96 T HN 0.567 nan 8.240 nan 0.000 0.484 97 K N 5.174 125.591 120.400 0.029 0.000 2.264 97 K HA 0.323 4.639 4.320 -0.007 0.000 0.277 97 K C -0.593 176.040 176.600 0.054 0.000 1.067 97 K CA -0.489 55.819 56.287 0.035 0.000 0.900 97 K CB 0.462 32.979 32.500 0.029 0.000 1.124 97 K HN 0.584 nan 8.250 nan 0.000 0.469 98 L N 3.352 124.618 121.223 0.071 0.000 2.350 98 L HA 0.313 4.649 4.340 -0.007 0.000 0.275 98 L C -0.163 176.780 176.870 0.121 0.000 1.099 98 L CA -0.106 54.811 54.840 0.128 0.000 0.808 98 L CB 1.702 43.859 42.059 0.163 0.000 1.149 98 L HN 0.699 nan 8.230 nan 0.000 0.442 99 T N 1.868 116.506 114.554 0.140 0.000 3.032 99 T HA 0.313 4.659 4.350 -0.007 0.000 0.312 99 T C -0.608 173.985 174.700 -0.179 0.000 1.078 99 T CA -0.451 61.642 62.100 -0.011 0.000 1.028 99 T CB 2.079 70.913 68.868 -0.056 0.000 1.091 99 T HN 0.122 nan 8.240 nan 0.000 0.457 100 V N 4.417 124.082 119.914 -0.415 0.000 2.406 100 V HA 0.394 4.510 4.120 -0.007 0.000 0.272 100 V C -0.079 175.627 176.094 -0.647 0.000 1.043 100 V CA -0.614 61.189 62.300 -0.828 0.000 0.915 100 V CB 0.717 32.009 31.823 -0.884 0.000 0.988 100 V HN 0.680 nan 8.190 nan 0.000 0.466 101 L N 5.924 126.720 121.223 -0.712 0.000 2.272 101 L HA 0.561 4.897 4.340 -0.007 0.000 0.289 101 L C -0.601 175.878 176.870 -0.651 0.000 1.032 101 L CA -0.065 54.447 54.840 -0.548 0.000 0.810 101 L CB 1.002 42.761 42.059 -0.499 0.000 1.205 101 L HN 0.453 nan 8.230 nan 0.000 0.422 102 F N 0.484 120.309 119.950 -0.209 0.000 2.470 102 F HA 0.594 5.116 4.527 -0.008 0.000 0.329 102 F C 1.099 176.864 175.800 -0.059 0.000 1.072 102 F CA -0.479 57.438 58.000 -0.139 0.000 0.989 102 F CB 1.736 40.631 39.000 -0.174 0.000 1.193 102 F HN 0.435 nan 8.300 nan 0.000 0.481 103 G N 0.503 109.455 108.800 0.253 0.000 2.599 103 G HA2 0.086 4.042 3.960 -0.007 0.000 0.264 103 G HA3 0.086 4.042 3.960 -0.007 0.000 0.264 103 G C 0.273 175.342 174.900 0.282 0.000 1.200 103 G CA -0.454 44.766 45.100 0.199 0.000 0.896 103 G HN 0.677 nan 8.290 nan 0.000 0.536 104 D N 0.008 120.525 120.400 0.196 0.000 2.310 104 D HA 0.127 4.763 4.640 -0.007 0.000 0.212 104 D C 1.685 178.124 176.300 0.230 0.000 0.965 104 D CA 1.640 55.754 54.000 0.189 0.000 0.879 104 D CB 0.159 41.027 40.800 0.113 0.000 0.921 104 D HN 0.869 nan 8.370 nan 0.000 0.510 105 G N 0.495 109.379 108.800 0.141 0.000 2.548 105 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.208 105 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.208 105 G C -0.750 174.079 174.900 -0.118 0.000 1.308 105 G CA -0.601 44.349 45.100 -0.250 0.000 0.924 105 G HN 0.268 nan 8.290 nan 0.000 0.540 106 R N -0.864 119.651 120.500 0.026 0.000 2.531 106 R HA 0.660 4.996 4.340 -0.007 0.000 0.293 106 R C -1.308 175.040 176.300 0.080 0.000 1.124 106 R CA -0.867 55.261 56.100 0.046 0.000 0.945 106 R CB 0.914 31.224 30.300 0.016 0.000 1.195 106 R HN 1.188 nan 8.270 nan 0.000 0.433 107 L N 3.116 124.433 121.223 0.156 0.000 2.276 107 L HA 0.625 4.961 4.340 -0.007 0.000 0.286 107 L C -0.799 176.141 176.870 0.116 0.000 1.061 107 L CA 0.478 55.402 54.840 0.139 0.000 0.807 107 L CB 1.762 43.957 42.059 0.228 0.000 1.177 107 L HN 0.680 nan 8.230 nan 0.000 0.429 108 T N 4.581 119.175 114.554 0.067 0.000 2.797 108 T HA 0.592 4.939 4.350 -0.007 0.000 0.279 108 T C -0.769 173.974 174.700 0.071 0.000 0.991 108 T CA -0.388 61.746 62.100 0.058 0.000 0.979 108 T CB 1.472 70.343 68.868 0.005 0.000 0.943 108 T HN 0.344 nan 8.240 nan 0.000 0.444 109 V N 4.967 124.943 119.914 0.104 0.000 2.384 109 V HA 0.374 4.491 4.120 -0.007 0.000 0.287 109 V C -0.092 176.100 176.094 0.163 0.000 1.020 109 V CA -0.867 61.497 62.300 0.106 0.000 0.850 109 V CB 1.316 33.198 31.823 0.098 0.000 0.987 109 V HN 0.747 nan 8.190 nan 0.000 0.436 110 L N 4.763 126.081 121.223 0.158 0.000 2.385 110 L HA 0.404 4.740 4.340 -0.007 0.000 0.285 110 L C 1.364 178.343 176.870 0.183 0.000 1.125 110 L CA 0.113 55.107 54.840 0.258 0.000 0.890 110 L CB 0.426 42.607 42.059 0.204 0.000 1.251 110 L HN 0.815 nan 8.230 nan 0.000 0.445 111 G N 3.165 112.065 108.800 0.167 0.000 3.434 111 G HA2 0.210 4.167 3.960 -0.007 0.000 0.258 111 G HA3 0.210 4.167 3.960 -0.007 0.000 0.258 111 G C 0.164 174.984 174.900 -0.134 0.000 1.128 111 G CA 0.007 45.115 45.100 0.014 0.000 0.792 111 G HN 0.649 nan 8.290 nan 0.000 0.539 112 Q N -0.613 119.033 119.800 -0.255 0.000 2.630 112 Q HA 0.522 4.858 4.340 -0.007 0.000 0.295 112 Q C -3.224 172.669 176.000 -0.179 0.000 0.944 112 Q CA -1.599 54.021 55.803 -0.304 0.000 0.766 112 Q CB 1.039 29.474 28.738 -0.505 0.000 1.471 112 Q HN -0.067 nan 8.270 nan 0.000 0.416 113 P HA 0.106 nan 4.420 nan 0.000 0.272 113 P C -1.203 176.169 177.300 0.120 0.000 1.230 113 P CA -0.434 62.680 63.100 0.023 0.000 0.788 113 P CB 0.503 32.213 31.700 0.016 0.000 0.949 114 K N 0.990 121.498 120.400 0.180 0.000 2.451 114 K HA 0.399 4.715 4.320 -0.007 0.000 0.280 114 K C -0.830 175.919 176.600 0.247 0.000 1.020 114 K CA -0.150 56.302 56.287 0.274 0.000 1.008 114 K CB -0.133 32.485 32.500 0.195 0.000 0.917 114 K HN 0.543 nan 8.250 nan 0.000 0.478 115 A N 3.437 126.453 122.820 0.327 0.000 2.353 115 A HA 0.591 4.907 4.320 -0.007 0.000 0.299 115 A C -0.755 176.916 177.584 0.146 0.000 1.089 115 A CA -0.718 51.444 52.037 0.207 0.000 0.736 115 A CB 1.409 20.511 19.000 0.170 0.000 1.195 115 A HN 0.849 nan 8.150 nan 0.000 0.447 116 A N 4.154 127.034 122.820 0.100 0.000 2.445 116 A HA 0.636 4.952 4.320 -0.007 0.000 0.242 116 A C -2.191 175.378 177.584 -0.026 0.000 1.075 116 A CA -0.973 51.077 52.037 0.021 0.000 0.777 116 A CB -0.426 18.605 19.000 0.053 0.000 1.013 116 A HN 0.594 nan 8.150 nan 0.000 0.493 117 P HA 0.206 nan 4.420 nan 0.000 0.275 117 P C -0.617 176.674 177.300 -0.015 0.000 1.228 117 P CA -0.193 62.895 63.100 -0.020 0.000 0.786 117 P CB 0.864 32.426 31.700 -0.231 0.000 0.927 118 S N 1.013 116.728 115.700 0.025 0.000 2.489 118 S HA 0.311 4.777 4.470 -0.007 0.000 0.277 118 S C 0.254 174.835 174.600 -0.031 0.000 1.230 118 S CA -0.611 57.586 58.200 -0.005 0.000 1.053 118 S CB 0.440 63.646 63.200 0.011 0.000 0.955 118 S HN 0.204 nan 8.310 nan 0.000 0.488 119 V N 3.621 123.493 119.914 -0.071 0.000 2.472 119 V HA 0.499 4.615 4.120 -0.007 0.000 0.290 119 V C 0.133 176.155 176.094 -0.120 0.000 1.037 119 V CA -0.454 61.782 62.300 -0.105 0.000 0.908 119 V CB 1.816 33.553 31.823 -0.143 0.000 0.985 119 V HN 0.916 nan 8.190 nan 0.000 0.454 120 T N 5.943 120.413 114.554 -0.139 0.000 2.847 120 T HA 0.469 4.815 4.350 -0.007 0.000 0.291 120 T C -0.846 173.703 174.700 -0.252 0.000 0.998 120 T CA -0.301 61.657 62.100 -0.237 0.000 0.967 120 T CB 1.224 69.930 68.868 -0.269 0.000 0.954 120 T HN 0.343 nan 8.240 nan 0.000 0.441 121 L N 4.580 125.643 121.223 -0.265 0.000 2.272 121 L HA 0.646 4.982 4.340 -0.007 0.000 0.289 121 L C -1.371 175.363 176.870 -0.227 0.000 1.032 121 L CA -0.657 54.090 54.840 -0.156 0.000 0.810 121 L CB -0.110 41.907 42.059 -0.071 0.000 1.205 121 L HN 0.487 nan 8.230 nan 0.000 0.422 122 F N 6.734 126.694 119.950 0.017 0.000 2.422 122 F HA 0.645 5.168 4.527 -0.007 0.000 0.333 122 F C -1.838 173.944 175.800 -0.030 0.000 1.095 122 F CA -1.701 56.303 58.000 0.006 0.000 1.038 122 F CB 1.170 40.166 39.000 -0.008 0.000 1.156 122 F HN 0.438 nan 8.300 nan 0.000 0.483 123 P HA 0.339 nan 4.420 nan 0.000 0.285 123 P C -2.820 174.398 177.300 -0.136 0.000 1.269 123 P CA -2.293 60.765 63.100 -0.070 0.000 0.844 123 P CB 0.771 32.553 31.700 0.136 0.000 1.094 124 P HA -0.005 nan 4.420 nan 0.000 0.264 124 P C 0.336 177.565 177.300 -0.118 0.000 1.183 124 P CA 0.599 63.520 63.100 -0.297 0.000 0.763 124 P CB 0.031 31.425 31.700 -0.511 0.000 0.807 125 S N 1.195 116.855 115.700 -0.066 0.000 2.603 125 S HA 0.111 4.577 4.470 -0.007 0.000 0.268 125 S C 1.434 176.037 174.600 0.005 0.000 1.317 125 S CA 0.068 58.260 58.200 -0.015 0.000 1.012 125 S CB 0.540 63.720 63.200 -0.033 0.000 0.926 125 S HN 0.465 nan 8.310 nan 0.000 0.539 126 S N 1.252 116.972 115.700 0.034 0.000 2.368 126 S HA -0.183 4.283 4.470 -0.007 0.000 0.225 126 S C 1.445 176.059 174.600 0.023 0.000 1.030 126 S CA 1.259 59.487 58.200 0.045 0.000 0.999 126 S CB -0.885 62.347 63.200 0.053 0.000 0.844 126 S HN 0.792 nan 8.310 nan 0.000 0.459 127 E N 1.645 121.850 120.200 0.008 0.000 2.048 127 E HA -0.186 4.160 4.350 -0.007 0.000 0.202 127 E C 2.062 178.657 176.600 -0.009 0.000 1.021 127 E CA 1.606 58.005 56.400 -0.002 0.000 0.825 127 E CB -0.390 29.302 29.700 -0.012 0.000 0.756 127 E HN 0.697 nan 8.360 nan 0.000 0.454 128 E N -0.089 120.098 120.200 -0.022 0.000 2.333 128 E HA -0.177 4.169 4.350 -0.007 0.000 0.198 128 E C 1.756 178.343 176.600 -0.022 0.000 1.007 128 E CA 0.510 56.890 56.400 -0.034 0.000 0.845 128 E CB 0.009 29.674 29.700 -0.059 0.000 0.766 128 E HN 0.272 nan 8.360 nan 0.000 0.507 129 L N 0.067 121.289 121.223 -0.001 0.000 2.162 129 L HA -0.072 4.264 4.340 -0.007 0.000 0.205 129 L C 1.079 177.966 176.870 0.029 0.000 1.086 129 L CA 0.517 55.372 54.840 0.026 0.000 0.778 129 L CB 0.050 42.149 42.059 0.066 0.000 0.928 129 L HN 0.023 nan 8.230 nan 0.000 0.446 130 Q N 0.337 120.150 119.800 0.022 0.000 3.223 130 Q HA 0.286 4.622 4.340 -0.007 0.000 0.299 130 Q C 0.423 176.427 176.000 0.007 0.000 1.385 130 Q CA 0.360 56.173 55.803 0.017 0.000 0.942 130 Q CB 0.242 28.990 28.738 0.016 0.000 1.748 130 Q HN 0.358 nan 8.270 nan 0.000 0.523 131 A N 1.154 123.977 122.820 0.004 0.000 2.487 131 A HA 0.089 4.405 4.320 -0.007 0.000 0.192 131 A C -0.035 177.546 177.584 -0.004 0.000 1.709 131 A CA -0.545 51.489 52.037 -0.004 0.000 1.105 131 A CB 0.067 19.059 19.000 -0.013 0.000 1.081 131 A HN 0.487 nan 8.150 nan 0.000 0.445 132 N N -0.396 118.308 118.700 0.005 0.000 2.721 132 N HA -0.178 4.558 4.740 -0.007 0.000 0.249 132 N C -0.480 175.030 175.510 -0.000 0.000 1.072 132 N CA 1.947 55.003 53.050 0.011 0.000 0.710 132 N CB -1.275 37.219 38.487 0.012 0.000 0.993 132 N HN 0.682 nan 8.380 nan 0.000 0.547 133 K N -0.329 120.063 120.400 -0.014 0.000 2.395 133 K HA 0.890 5.206 4.320 -0.007 0.000 0.247 133 K C -0.788 175.781 176.600 -0.053 0.000 0.973 133 K CA -0.470 55.797 56.287 -0.033 0.000 0.828 133 K CB 2.013 34.485 32.500 -0.047 0.000 1.272 133 K HN 0.152 nan 8.250 nan 0.000 0.439 134 A N 1.150 123.921 122.820 -0.082 0.000 2.353 134 A HA 0.619 4.935 4.320 -0.007 0.000 0.299 134 A C -1.196 176.267 177.584 -0.202 0.000 1.089 134 A CA -0.635 51.307 52.037 -0.159 0.000 0.736 134 A CB 0.949 19.866 19.000 -0.138 0.000 1.195 134 A HN 0.536 nan 8.150 nan 0.000 0.447 135 T N 3.324 117.746 114.554 -0.220 0.000 2.847 135 T HA 0.509 4.855 4.350 -0.007 0.000 0.291 135 T C -0.375 174.209 174.700 -0.194 0.000 0.998 135 T CA -0.237 61.763 62.100 -0.167 0.000 0.967 135 T CB 0.618 69.457 68.868 -0.049 0.000 0.954 135 T HN 0.470 nan 8.240 nan 0.000 0.441 136 L N 2.972 124.055 121.223 -0.234 0.000 2.305 136 L HA 0.579 4.915 4.340 -0.007 0.000 0.281 136 L C -0.266 176.631 176.870 0.045 0.000 1.085 136 L CA -0.866 53.903 54.840 -0.119 0.000 0.813 136 L CB 1.010 42.973 42.059 -0.159 0.000 1.157 136 L HN 0.368 nan 8.230 nan 0.000 0.436 137 V N 2.868 122.852 119.914 0.116 0.000 2.325 137 V HA 0.144 4.260 4.120 -0.007 0.000 0.280 137 V C -0.343 175.804 176.094 0.089 0.000 1.016 137 V CA -0.502 61.811 62.300 0.022 0.000 0.818 137 V CB 1.441 33.324 31.823 0.100 0.000 1.019 137 V HN 0.864 nan 8.190 nan 0.000 0.434 138 c N 7.651 126.263 118.600 0.021 0.000 2.225 138 c HA 0.608 5.174 4.570 -0.007 0.000 0.328 138 c C 0.105 174.143 174.090 -0.086 0.000 1.187 138 c CA -0.586 55.714 56.329 -0.048 0.000 1.665 138 c CB -1.177 41.235 42.510 -0.162 0.000 2.253 138 c HN 0.784 nan 8.230 nan 0.000 0.497 139 L N 7.618 128.820 121.223 -0.034 0.000 2.264 139 L HA 0.551 4.887 4.340 -0.007 0.000 0.289 139 L C -0.104 176.763 176.870 -0.004 0.000 1.044 139 L CA -0.061 54.783 54.840 0.008 0.000 0.807 139 L CB 0.861 42.974 42.059 0.089 0.000 1.192 139 L HN 0.504 nan 8.230 nan 0.000 0.425 140 I N 2.925 123.514 120.570 0.032 0.000 2.382 140 I HA 0.403 4.569 4.170 -0.007 0.000 0.285 140 I C -0.107 176.169 176.117 0.265 0.000 1.007 140 I CA -0.148 61.176 61.300 0.041 0.000 1.142 140 I CB 1.471 39.416 38.000 -0.091 0.000 1.289 140 I HN 0.617 nan 8.210 nan 0.000 0.453 141 S N 2.703 118.552 115.700 0.247 0.000 2.634 141 S HA 0.519 4.985 4.470 -0.007 0.000 0.296 141 S C -0.248 174.515 174.600 0.272 0.000 1.104 141 S CA -0.724 57.632 58.200 0.259 0.000 0.920 141 S CB 2.051 65.321 63.200 0.116 0.000 1.111 141 S HN 0.671 nan 8.310 nan 0.000 0.493 142 D N -0.035 120.422 120.400 0.095 0.000 2.870 142 D HA -0.131 4.505 4.640 -0.007 0.000 0.228 142 D C -0.453 175.908 176.300 0.102 0.000 1.147 142 D CA 1.238 55.265 54.000 0.045 0.000 0.757 142 D CB -1.707 39.124 40.800 0.052 0.000 1.091 142 D HN 0.549 nan 8.370 nan 0.000 0.429 143 F N -0.981 118.974 119.950 0.008 0.000 2.432 143 F HA 0.736 5.257 4.527 -0.009 0.000 0.329 143 F C -0.400 175.488 175.800 0.147 0.000 1.076 143 F CA -1.337 56.599 58.000 -0.106 0.000 1.018 143 F CB 1.178 39.917 39.000 -0.436 0.000 1.201 143 F HN -0.084 nan 8.300 nan 0.000 0.489 144 Y N 2.468 122.881 120.300 0.188 0.000 2.482 144 Y HA 0.483 5.028 4.550 -0.009 0.000 0.334 144 Y C -2.908 173.258 175.900 0.443 0.000 1.091 144 Y CA -2.407 55.863 58.100 0.284 0.000 1.027 144 Y CB 2.465 41.033 38.460 0.182 0.000 1.306 144 Y HN 0.521 nan 8.280 nan 0.000 0.446 145 P HA 0.186 nan 4.420 nan 0.000 0.274 145 P C -0.015 177.056 177.300 -0.383 0.000 1.256 145 P CA -0.153 62.374 63.100 -0.954 0.000 0.795 145 P CB 0.866 32.174 31.700 -0.654 0.000 1.038 146 G N -0.341 107.891 108.800 -0.947 0.000 3.197 146 G HA2 0.416 4.372 3.960 -0.007 0.000 0.257 146 G HA3 0.416 4.372 3.960 -0.007 0.000 0.257 146 G C -0.064 174.645 174.900 -0.318 0.000 0.835 146 G CA -0.036 44.429 45.100 -1.059 0.000 2.001 146 G HN 0.687 nan 8.290 nan 0.000 0.625 147 A N 0.405 123.240 122.820 0.025 0.000 2.408 147 A HA 0.769 5.085 4.320 -0.007 0.000 0.295 147 A C -0.457 177.163 177.584 0.060 0.000 1.040 147 A CA -0.445 51.599 52.037 0.010 0.000 0.707 147 A CB 1.664 20.615 19.000 -0.082 0.000 1.235 147 A HN 1.264 nan 8.150 nan 0.000 0.418 148 V N -0.533 119.372 119.914 -0.015 0.000 3.160 148 V HA 0.992 5.108 4.120 -0.007 0.000 0.310 148 V C -0.229 175.816 176.094 -0.082 0.000 1.181 148 V CA -0.237 62.000 62.300 -0.105 0.000 1.047 148 V CB 1.576 33.203 31.823 -0.326 0.000 1.068 148 V HN 1.456 nan 8.190 nan 0.000 0.441 149 T N -0.826 113.672 114.554 -0.093 0.000 2.876 149 T HA 0.825 5.171 4.350 -0.007 0.000 0.289 149 T C -0.815 173.824 174.700 -0.101 0.000 1.014 149 T CA -0.684 61.374 62.100 -0.070 0.000 0.986 149 T CB 1.528 70.367 68.868 -0.049 0.000 1.021 149 T HN 1.090 nan 8.240 nan 0.000 0.458 150 V N 1.689 121.553 119.914 -0.084 0.000 2.495 150 V HA 0.833 4.950 4.120 -0.007 0.000 0.298 150 V C 0.238 176.274 176.094 -0.096 0.000 1.031 150 V CA -0.976 61.238 62.300 -0.143 0.000 0.871 150 V CB 1.196 32.934 31.823 -0.141 0.000 0.988 150 V HN 1.329 nan 8.190 nan 0.000 0.432 151 A N 3.933 126.657 122.820 -0.160 0.000 2.342 151 A HA 0.855 5.171 4.320 -0.007 0.000 0.323 151 A C -1.415 176.100 177.584 -0.116 0.000 1.125 151 A CA -0.525 51.476 52.037 -0.060 0.000 0.785 151 A CB 0.896 19.872 19.000 -0.040 0.000 1.221 151 A HN 0.813 nan 8.150 nan 0.000 0.463 152 W N 0.715 122.016 121.300 0.003 0.000 2.655 152 W HA 0.716 5.373 4.660 -0.006 0.000 0.358 152 W C 0.160 176.700 176.519 0.036 0.000 1.100 152 W CA -0.293 57.062 57.345 0.017 0.000 1.195 152 W CB 2.000 31.464 29.460 0.007 0.000 1.403 152 W HN 0.608 nan 8.180 nan 0.000 0.589 153 K N 1.110 121.746 120.400 0.394 0.000 2.571 153 K HA 0.583 4.899 4.320 -0.007 0.000 0.252 153 K C -1.377 175.384 176.600 0.268 0.000 0.956 153 K CA -0.598 55.829 56.287 0.233 0.000 0.822 153 K CB 1.589 34.160 32.500 0.119 0.000 1.286 153 K HN 0.423 nan 8.250 nan 0.000 0.439 154 A N 3.752 126.633 122.820 0.102 0.000 2.280 154 A HA 0.377 4.693 4.320 -0.007 0.000 0.320 154 A C 0.297 177.746 177.584 -0.225 0.000 1.366 154 A CA 0.057 51.972 52.037 -0.204 0.000 0.938 154 A CB 0.076 18.794 19.000 -0.470 0.000 1.157 154 A HN 1.009 nan 8.150 nan 0.000 0.536 155 D N 1.113 121.386 120.400 -0.213 0.000 4.429 155 D HA -0.235 4.401 4.640 -0.007 0.000 0.235 155 D C 0.854 177.132 176.300 -0.036 0.000 1.091 155 D CA 2.509 56.451 54.000 -0.098 0.000 2.197 155 D CB -0.810 39.956 40.800 -0.055 0.000 1.181 155 D HN 0.733 nan 8.370 nan 0.000 0.415 156 S N -0.523 115.163 115.700 -0.023 0.000 3.078 156 S HA 0.199 4.665 4.470 -0.007 0.000 0.248 156 S C -0.787 173.820 174.600 0.011 0.000 0.857 156 S CA 0.439 58.639 58.200 0.000 0.000 1.139 156 S CB 0.399 63.600 63.200 0.001 0.000 1.186 156 S HN 0.290 nan 8.310 nan 0.000 0.567 157 S N 3.897 119.601 115.700 0.005 0.000 2.457 157 S HA 0.553 5.019 4.470 -0.007 0.000 0.289 157 S C -2.789 171.841 174.600 0.050 0.000 1.163 157 S CA -1.567 56.646 58.200 0.023 0.000 1.078 157 S CB 0.829 64.040 63.200 0.018 0.000 0.987 157 S HN 0.305 nan 8.310 nan 0.000 0.482 158 P HA 0.101 nan 4.420 nan 0.000 0.269 158 P C -0.180 177.172 177.300 0.086 0.000 1.252 158 P CA -0.159 62.988 63.100 0.078 0.000 0.780 158 P CB 0.405 32.140 31.700 0.058 0.000 0.829 159 V N 2.274 122.260 119.914 0.119 0.000 2.716 159 V HA 0.460 4.576 4.120 -0.007 0.000 0.304 159 V C 0.606 176.748 176.094 0.080 0.000 1.053 159 V CA -0.259 62.096 62.300 0.093 0.000 0.984 159 V CB 1.875 33.752 31.823 0.090 0.000 1.021 159 V HN 0.405 nan 8.190 nan 0.000 0.467 160 K N 2.687 123.109 120.400 0.037 0.000 2.558 160 K HA 0.519 4.835 4.320 -0.007 0.000 0.215 160 K C 0.484 177.073 176.600 -0.019 0.000 1.298 160 K CA 0.352 56.652 56.287 0.022 0.000 1.008 160 K CB 1.227 33.749 32.500 0.037 0.000 1.073 160 K HN 0.913 nan 8.250 nan 0.000 0.606 161 A N 0.862 123.663 122.820 -0.032 0.000 2.404 161 A HA 0.493 4.809 4.320 -0.007 0.000 0.273 161 A C 1.137 178.656 177.584 -0.108 0.000 1.144 161 A CA 0.818 52.827 52.037 -0.048 0.000 0.806 161 A CB -0.396 18.590 19.000 -0.024 0.000 1.080 161 A HN 0.485 nan 8.150 nan 0.000 0.509 162 G N 1.451 110.190 108.800 -0.101 0.000 2.179 162 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.260 162 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.260 162 G C 0.255 175.049 174.900 -0.177 0.000 0.977 162 G CA 0.122 45.139 45.100 -0.138 0.000 0.641 162 G HN 1.405 nan 8.290 nan 0.000 0.533 163 V N 1.867 121.678 119.914 -0.171 0.000 2.403 163 V HA 0.414 4.530 4.120 -0.007 0.000 0.265 163 V C 0.134 176.226 176.094 -0.003 0.000 1.034 163 V CA 0.140 62.348 62.300 -0.153 0.000 1.036 163 V CB 1.203 32.992 31.823 -0.058 0.000 1.032 163 V HN 0.299 nan 8.190 nan 0.000 0.478 164 E N 3.023 123.259 120.200 0.059 0.000 2.199 164 E HA 0.553 4.899 4.350 -0.007 0.000 0.265 164 E C -0.582 176.153 176.600 0.226 0.000 0.882 164 E CA -0.356 56.118 56.400 0.124 0.000 0.759 164 E CB 2.330 32.083 29.700 0.087 0.000 1.148 164 E HN 0.608 nan 8.360 nan 0.000 0.412 165 T N 1.536 116.199 114.554 0.181 0.000 2.881 165 T HA 0.359 4.705 4.350 -0.007 0.000 0.290 165 T C -0.041 174.747 174.700 0.147 0.000 1.000 165 T CA -0.787 61.422 62.100 0.182 0.000 0.978 165 T CB 1.403 70.363 68.868 0.154 0.000 0.997 165 T HN 0.466 nan 8.240 nan 0.000 0.443 166 T N 0.547 115.197 114.554 0.159 0.000 2.913 166 T HA 0.437 4.783 4.350 -0.007 0.000 0.287 166 T C 0.399 175.171 174.700 0.120 0.000 1.008 166 T CA -0.697 61.486 62.100 0.137 0.000 1.067 166 T CB 0.471 69.432 68.868 0.155 0.000 0.996 166 T HN 0.429 nan 8.240 nan 0.000 0.513 167 T N 4.860 119.477 114.554 0.105 0.000 2.916 167 T HA 0.286 4.632 4.350 -0.007 0.000 0.303 167 T C -2.009 172.777 174.700 0.144 0.000 1.025 167 T CA -0.638 61.523 62.100 0.102 0.000 1.142 167 T CB 0.090 69.006 68.868 0.079 0.000 0.947 167 T HN 0.605 nan 8.240 nan 0.000 0.544 168 P HA 0.182 nan 4.420 nan 0.000 0.267 168 P C -0.722 176.740 177.300 0.271 0.000 1.200 168 P CA -0.325 62.940 63.100 0.275 0.000 0.772 168 P CB 0.526 32.393 31.700 0.279 0.000 0.855 169 S N 0.661 116.540 115.700 0.299 0.000 2.540 169 S HA 0.370 4.836 4.470 -0.007 0.000 0.275 169 S C -0.531 174.079 174.600 0.017 0.000 1.123 169 S CA -1.092 57.238 58.200 0.215 0.000 0.907 169 S CB 1.590 64.855 63.200 0.109 0.000 1.081 169 S HN 0.242 nan 8.310 nan 0.000 0.476 170 K N 2.243 122.522 120.400 -0.202 0.000 2.436 170 K HA 0.095 4.411 4.320 -0.007 0.000 0.282 170 K C 0.478 176.890 176.600 -0.313 0.000 1.044 170 K CA 0.184 56.115 56.287 -0.592 0.000 1.028 170 K CB 0.358 32.597 32.500 -0.435 0.000 0.919 170 K HN 0.673 nan 8.250 nan 0.000 0.474 171 Q N 0.590 120.193 119.800 -0.328 0.000 2.414 171 Q HA 0.008 4.344 4.340 -0.007 0.000 0.206 171 Q C 1.684 177.597 176.000 -0.145 0.000 1.058 171 Q CA -0.128 55.568 55.803 -0.178 0.000 1.025 171 Q CB 0.528 29.176 28.738 -0.149 0.000 1.196 171 Q HN 0.763 nan 8.270 nan 0.000 0.586 172 S N 1.392 117.037 115.700 -0.091 0.000 2.389 172 S HA -0.294 4.172 4.470 -0.007 0.000 0.229 172 S C 1.247 175.800 174.600 -0.079 0.000 1.048 172 S CA 2.086 60.245 58.200 -0.069 0.000 1.117 172 S CB -0.810 62.362 63.200 -0.047 0.000 1.020 172 S HN 0.842 nan 8.310 nan 0.000 0.430 173 N N 1.756 120.407 118.700 -0.082 0.000 2.449 173 N HA 0.067 4.803 4.740 -0.007 0.000 0.191 173 N C 0.067 175.518 175.510 -0.099 0.000 1.161 173 N CA 0.766 53.771 53.050 -0.075 0.000 0.863 173 N CB -1.095 37.358 38.487 -0.057 0.000 0.980 173 N HN 0.663 nan 8.380 nan 0.000 0.458 174 N N -1.976 116.639 118.700 -0.140 0.000 2.979 174 N HA -0.159 4.577 4.740 -0.007 0.000 0.234 174 N C -0.985 174.411 175.510 -0.189 0.000 0.938 174 N CA 0.944 53.891 53.050 -0.171 0.000 0.961 174 N CB -0.500 37.920 38.487 -0.112 0.000 1.089 174 N HN 0.339 nan 8.380 nan 0.000 0.576 175 K N -0.083 120.210 120.400 -0.178 0.000 2.148 175 K HA 0.388 4.704 4.320 -0.007 0.000 0.239 175 K C -0.239 176.118 176.600 -0.404 0.000 1.018 175 K CA -0.226 55.986 56.287 -0.125 0.000 0.923 175 K CB 0.524 32.994 32.500 -0.050 0.000 1.117 175 K HN -0.001 nan 8.250 nan 0.000 0.477 176 Y N -0.581 119.403 120.300 -0.527 0.000 2.453 176 Y HA 0.467 5.014 4.550 -0.004 0.000 0.326 176 Y C 0.270 175.618 175.900 -0.921 0.000 1.186 176 Y CA -0.599 57.016 58.100 -0.808 0.000 1.200 176 Y CB 1.755 39.581 38.460 -1.056 0.000 1.247 176 Y HN 0.615 nan 8.280 nan 0.000 0.482 177 A N 0.839 123.532 122.820 -0.211 0.000 2.413 177 A HA 0.979 5.295 4.320 -0.007 0.000 0.307 177 A C -1.314 176.490 177.584 0.367 0.000 1.087 177 A CA -0.230 51.901 52.037 0.156 0.000 0.750 177 A CB 1.318 20.374 19.000 0.093 0.000 1.296 177 A HN 0.954 nan 8.150 nan 0.000 0.423 178 A N 0.206 123.276 122.820 0.417 0.000 2.609 178 A HA 0.917 5.233 4.320 -0.007 0.000 0.291 178 A C -0.509 177.164 177.584 0.148 0.000 1.096 178 A CA 0.098 52.294 52.037 0.265 0.000 0.684 178 A CB 1.210 20.369 19.000 0.264 0.000 1.282 178 A HN 2.248 nan 8.150 nan 0.000 0.412 179 S N -0.290 115.474 115.700 0.107 0.000 2.540 179 S HA 0.788 5.254 4.470 -0.007 0.000 0.275 179 S C -0.664 173.949 174.600 0.021 0.000 1.123 179 S CA -0.475 57.733 58.200 0.013 0.000 0.907 179 S CB 1.608 64.799 63.200 -0.016 0.000 1.081 179 S HN 1.365 nan 8.310 nan 0.000 0.476 180 S N 0.905 116.578 115.700 -0.045 0.000 2.503 180 S HA 0.752 5.218 4.470 -0.007 0.000 0.301 180 S C -1.822 172.798 174.600 0.034 0.000 1.087 180 S CA -0.499 57.792 58.200 0.152 0.000 1.042 180 S CB 0.450 63.817 63.200 0.278 0.000 1.043 180 S HN 0.609 nan 8.310 nan 0.000 0.489 181 Y N 2.644 123.074 120.300 0.216 0.000 2.376 181 Y HA 0.595 5.141 4.550 -0.007 0.000 0.340 181 Y C -0.527 175.204 175.900 -0.281 0.000 0.965 181 Y CA -0.797 57.319 58.100 0.027 0.000 1.078 181 Y CB 1.593 40.040 38.460 -0.022 0.000 1.193 181 Y HN 0.466 nan 8.280 nan 0.000 0.452 182 L N 2.984 123.934 121.223 -0.455 0.000 2.295 182 L HA 0.487 4.824 4.340 -0.007 0.000 0.281 182 L C -0.551 176.049 176.870 -0.451 0.000 1.018 182 L CA -0.009 54.336 54.840 -0.825 0.000 0.841 182 L CB 0.914 41.981 42.059 -1.654 0.000 1.218 182 L HN 0.517 nan 8.230 nan 0.000 0.424 183 S N 5.597 121.114 115.700 -0.304 0.000 2.410 183 S HA 0.672 5.138 4.470 -0.007 0.000 0.304 183 S C -0.158 174.328 174.600 -0.190 0.000 1.095 183 S CA -0.369 57.711 58.200 -0.201 0.000 1.089 183 S CB 0.293 63.412 63.200 -0.135 0.000 0.968 183 S HN 0.442 nan 8.310 nan 0.000 0.480 184 L N 1.696 122.815 121.223 -0.174 0.000 2.183 184 L HA 0.635 4.971 4.340 -0.007 0.000 0.253 184 L C 0.530 177.379 176.870 -0.036 0.000 1.048 184 L CA -1.103 53.678 54.840 -0.099 0.000 0.890 184 L CB 1.818 43.814 42.059 -0.105 0.000 1.476 184 L HN 0.521 nan 8.230 nan 0.000 0.455 185 T N -3.619 110.952 114.554 0.028 0.000 2.922 185 T HA 0.307 4.653 4.350 -0.007 0.000 0.285 185 T C -2.175 172.594 174.700 0.115 0.000 1.005 185 T CA -1.821 60.310 62.100 0.052 0.000 1.061 185 T CB 1.488 70.390 68.868 0.057 0.000 1.007 185 T HN 0.263 nan 8.240 nan 0.000 0.502 186 P HA -0.078 nan 4.420 nan 0.000 0.220 186 P C 1.032 178.457 177.300 0.208 0.000 1.144 186 P CA 0.938 64.153 63.100 0.193 0.000 0.800 186 P CB 0.101 31.882 31.700 0.134 0.000 0.772 187 E N -0.611 119.672 120.200 0.139 0.000 2.072 187 E HA -0.162 4.185 4.350 -0.007 0.000 0.190 187 E C 2.134 178.813 176.600 0.133 0.000 0.982 187 E CA 1.136 57.599 56.400 0.105 0.000 0.803 187 E CB -0.637 29.101 29.700 0.064 0.000 0.755 187 E HN 0.344 nan 8.360 nan 0.000 0.453 188 Q N -0.578 119.336 119.800 0.189 0.000 2.167 188 Q HA -0.100 4.236 4.340 -0.007 0.000 0.202 188 Q C 1.784 178.076 176.000 0.487 0.000 0.970 188 Q CA 0.975 56.949 55.803 0.284 0.000 0.855 188 Q CB -0.239 28.669 28.738 0.284 0.000 0.911 188 Q HN 0.474 nan 8.270 nan 0.000 0.438 189 W N 1.367 122.816 121.300 0.249 0.000 2.363 189 W HA -0.194 4.462 4.660 -0.007 0.000 0.296 189 W C 1.742 178.401 176.519 0.234 0.000 1.212 189 W CA 0.915 58.455 57.345 0.325 0.000 1.260 189 W CB 0.146 29.709 29.460 0.172 0.000 1.131 189 W HN 0.006 nan 8.180 nan 0.000 0.530 190 K N 0.517 120.959 120.400 0.069 0.000 2.116 190 K HA -0.132 4.184 4.320 -0.007 0.000 0.203 190 K C 2.114 178.648 176.600 -0.111 0.000 1.052 190 K CA 1.188 57.405 56.287 -0.116 0.000 0.952 190 K CB -0.632 31.846 32.500 -0.038 0.000 0.729 190 K HN -0.003 nan 8.250 nan 0.000 0.446 191 S N 0.073 115.740 115.700 -0.055 0.000 2.520 191 S HA -0.142 4.325 4.470 -0.007 0.000 0.249 191 S C -0.209 174.107 174.600 -0.474 0.000 0.983 191 S CA 0.929 59.004 58.200 -0.208 0.000 0.958 191 S CB -0.224 62.876 63.200 -0.167 0.000 0.750 191 S HN 0.350 nan 8.310 nan 0.000 0.527 192 H N -1.092 117.892 119.070 -0.144 0.000 2.961 192 H HA 0.402 4.955 4.556 -0.006 0.000 0.371 192 H C 0.602 175.732 175.328 -0.331 0.000 1.190 192 H CA -0.963 54.922 56.048 -0.270 0.000 1.138 192 H CB 1.326 30.791 29.762 -0.494 0.000 1.816 192 H HN -0.160 nan 8.280 nan 0.000 0.551 193 K N 0.698 121.021 120.400 -0.129 0.000 2.007 193 K HA 0.021 4.337 4.320 -0.007 0.000 0.206 193 K C 0.441 176.923 176.600 -0.198 0.000 1.047 193 K CA 1.025 57.217 56.287 -0.157 0.000 0.937 193 K CB 0.016 32.458 32.500 -0.097 0.000 0.718 193 K HN 0.535 nan 8.250 nan 0.000 0.438 194 S N -0.747 114.833 115.700 -0.200 0.000 2.599 194 S HA 0.568 5.034 4.470 -0.007 0.000 0.287 194 S C -1.132 173.333 174.600 -0.225 0.000 1.105 194 S CA -0.963 57.155 58.200 -0.136 0.000 0.899 194 S CB 1.270 64.445 63.200 -0.042 0.000 1.100 194 S HN 0.170 nan 8.310 nan 0.000 0.482 195 Y N 0.227 120.640 120.300 0.189 0.000 2.409 195 Y HA 0.632 5.178 4.550 -0.007 0.000 0.343 195 Y C 0.155 176.181 175.900 0.210 0.000 0.973 195 Y CA -0.636 57.610 58.100 0.243 0.000 1.064 195 Y CB 2.664 41.369 38.460 0.410 0.000 1.207 195 Y HN 0.758 nan 8.280 nan 0.000 0.452 196 S N 1.998 117.926 115.700 0.380 0.000 2.502 196 S HA 0.400 4.866 4.470 -0.007 0.000 0.304 196 S C -1.369 173.225 174.600 -0.010 0.000 1.097 196 S CA -0.616 57.678 58.200 0.156 0.000 1.045 196 S CB 1.367 64.610 63.200 0.072 0.000 1.019 196 S HN 0.718 nan 8.310 nan 0.000 0.481 197 c N 3.915 122.340 118.600 -0.291 0.000 2.298 197 c HA 0.587 5.153 4.570 -0.007 0.000 0.323 197 c C -0.757 173.090 174.090 -0.406 0.000 1.284 197 c CA -0.369 55.535 56.329 -0.709 0.000 1.577 197 c CB -0.309 41.637 42.510 -0.939 0.000 2.249 197 c HN 0.919 nan 8.230 nan 0.000 0.497 198 Q N 4.597 124.175 119.800 -0.369 0.000 2.394 198 Q HA 0.438 4.774 4.340 -0.007 0.000 0.261 198 Q C -0.812 175.050 176.000 -0.230 0.000 1.023 198 Q CA -0.306 55.359 55.803 -0.229 0.000 0.720 198 Q CB 1.821 30.472 28.738 -0.146 0.000 1.241 198 Q HN 0.630 nan 8.270 nan 0.000 0.483 199 V N 2.337 122.116 119.914 -0.224 0.000 2.432 199 V HA 0.239 4.355 4.120 -0.007 0.000 0.271 199 V C 0.266 176.272 176.094 -0.147 0.000 1.046 199 V CA -0.144 62.029 62.300 -0.212 0.000 0.945 199 V CB 1.299 32.971 31.823 -0.252 0.000 0.992 199 V HN 0.669 nan 8.190 nan 0.000 0.471 200 T N 5.290 119.771 114.554 -0.121 0.000 2.749 200 T HA 0.327 4.673 4.350 -0.007 0.000 0.287 200 T C -0.446 174.227 174.700 -0.046 0.000 0.970 200 T CA -0.108 61.947 62.100 -0.074 0.000 0.980 200 T CB -0.031 68.796 68.868 -0.069 0.000 0.924 200 T HN 0.743 nan 8.240 nan 0.000 0.456 201 H N 3.489 122.481 119.070 -0.130 0.000 2.658 201 H HA 0.150 4.704 4.556 -0.002 0.000 0.337 201 H C -0.260 175.032 175.328 -0.059 0.000 1.009 201 H CA -0.437 55.540 56.048 -0.118 0.000 1.231 201 H CB 0.838 30.515 29.762 -0.142 0.000 1.508 201 H HN 0.650 nan 8.280 nan 0.000 0.517 202 E N 3.691 123.623 120.200 -0.447 0.000 2.238 202 E HA -0.239 4.107 4.350 -0.007 0.000 0.219 202 E C 0.991 177.507 176.600 -0.140 0.000 1.275 202 E CA 1.183 57.400 56.400 -0.305 0.000 0.714 202 E CB -1.615 27.874 29.700 -0.353 0.000 1.154 202 E HN 1.136 nan 8.360 nan 0.000 0.363 203 G N -1.192 107.548 108.800 -0.100 0.000 2.225 203 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.254 203 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.254 203 G C 0.327 175.205 174.900 -0.036 0.000 0.988 203 G CA 0.440 45.505 45.100 -0.058 0.000 0.625 203 G HN 0.421 nan 8.290 nan 0.000 0.527 204 S N 0.072 115.759 115.700 -0.023 0.000 2.509 204 S HA 0.757 5.223 4.470 -0.007 0.000 0.297 204 S C 0.112 174.706 174.600 -0.010 0.000 1.118 204 S CA 0.289 58.486 58.200 -0.005 0.000 1.074 204 S CB 2.117 65.329 63.200 0.020 0.000 1.038 204 S HN 1.162 nan 8.310 nan 0.000 0.498 205 T N -0.011 114.529 114.554 -0.024 0.000 2.863 205 T HA 0.723 5.069 4.350 -0.007 0.000 0.285 205 T C -1.107 173.561 174.700 -0.053 0.000 1.009 205 T CA -0.603 61.470 62.100 -0.045 0.000 0.989 205 T CB 0.958 69.793 68.868 -0.056 0.000 1.004 205 T HN 0.292 nan 8.240 nan 0.000 0.455 206 V N 3.746 123.613 119.914 -0.078 0.000 2.487 206 V HA 0.578 4.694 4.120 -0.007 0.000 0.298 206 V C -0.229 175.798 176.094 -0.111 0.000 1.028 206 V CA -0.770 61.480 62.300 -0.084 0.000 0.860 206 V CB 1.540 33.313 31.823 -0.084 0.000 0.991 206 V HN 1.018 nan 8.190 nan 0.000 0.427 207 E N 3.400 123.543 120.200 -0.095 0.000 2.199 207 E HA 0.596 4.942 4.350 -0.007 0.000 0.265 207 E C -1.144 175.399 176.600 -0.095 0.000 0.882 207 E CA -0.846 55.491 56.400 -0.105 0.000 0.759 207 E CB 1.781 31.435 29.700 -0.077 0.000 1.148 207 E HN 0.473 nan 8.360 nan 0.000 0.412 208 K N 1.271 121.601 120.400 -0.117 0.000 2.221 208 K HA 0.569 4.885 4.320 -0.007 0.000 0.243 208 K C -1.239 175.333 176.600 -0.047 0.000 0.968 208 K CA -0.460 55.775 56.287 -0.086 0.000 0.846 208 K CB 2.165 34.599 32.500 -0.110 0.000 1.141 208 K HN 0.431 nan 8.250 nan 0.000 0.434 209 T N 0.228 114.783 114.554 0.002 0.000 2.912 209 T HA 0.640 4.986 4.350 -0.007 0.000 0.299 209 T C -0.926 173.843 174.700 0.115 0.000 1.052 209 T CA -0.901 61.238 62.100 0.066 0.000 0.996 209 T CB 1.245 70.141 68.868 0.046 0.000 1.070 209 T HN 0.349 nan 8.240 nan 0.000 0.465 210 V N -1.366 118.684 119.914 0.226 0.000 3.141 210 V HA 1.091 5.207 4.120 -0.007 0.000 0.312 210 V C -0.873 175.421 176.094 0.333 0.000 1.157 210 V CA -1.499 60.985 62.300 0.307 0.000 1.041 210 V CB 1.514 33.585 31.823 0.414 0.000 1.071 210 V HN 1.329 nan 8.190 nan 0.000 0.441 211 A N 1.653 124.630 122.820 0.263 0.000 2.517 211 A HA 0.914 5.230 4.320 -0.007 0.000 0.297 211 A C -3.161 174.279 177.584 -0.240 0.000 1.050 211 A CA -1.435 50.565 52.037 -0.060 0.000 0.694 211 A CB 1.844 20.815 19.000 -0.048 0.000 1.277 211 A HN 0.793 nan 8.150 nan 0.000 0.400 212 P HA 0.343 nan 4.420 nan 0.000 0.276 212 P C -0.199 176.962 177.300 -0.231 0.000 1.243 212 P CA 0.447 63.187 63.100 -0.599 0.000 0.768 212 P CB 1.326 32.459 31.700 -0.945 0.000 0.856 213 T N 0.000 114.509 114.554 -0.075 0.000 3.816 213 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 213 T CA 0.000 62.133 62.100 0.055 0.000 1.349 213 T CB 0.000 68.925 68.868 0.096 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658