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 1lob_1_G DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.727 174.700 0.046 0.000 1.109 1 T CA 0.000 62.120 62.100 0.034 0.000 1.349 1 T CB 0.000 68.886 68.868 0.030 0.000 0.612 2 E N 1.435 121.668 120.200 0.055 0.000 2.234 2 E HA 0.677 5.029 4.350 0.002 0.000 0.266 2 E C -0.639 176.008 176.600 0.077 0.000 0.877 2 E CA -0.960 55.486 56.400 0.075 0.000 0.758 2 E CB 2.134 31.901 29.700 0.111 0.000 1.170 2 E HN 0.706 nan 8.360 nan 0.000 0.415 3 T N -0.750 113.850 114.554 0.076 0.000 2.906 3 T HA 0.658 5.010 4.350 0.002 0.000 0.295 3 T C -0.409 174.344 174.700 0.088 0.000 1.061 3 T CA -0.710 61.436 62.100 0.078 0.000 1.000 3 T CB 1.904 70.808 68.868 0.059 0.000 1.103 3 T HN 0.204 nan 8.240 nan 0.000 0.486 4 T N 1.958 116.569 114.554 0.095 0.000 2.881 4 T HA 0.750 5.101 4.350 0.002 0.000 0.290 4 T C -0.953 173.794 174.700 0.080 0.000 1.000 4 T CA -0.705 61.466 62.100 0.118 0.000 0.978 4 T CB 1.667 70.629 68.868 0.157 0.000 0.997 4 T HN 0.837 nan 8.240 nan 0.000 0.443 5 S N 2.123 117.877 115.700 0.089 0.000 2.556 5 S HA 0.916 5.388 4.470 0.002 0.000 0.271 5 S C -1.406 173.245 174.600 0.085 0.000 1.135 5 S CA -1.007 57.190 58.200 -0.005 0.000 0.858 5 S CB 1.509 64.700 63.200 -0.015 0.000 1.114 5 S HN 0.806 nan 8.310 nan 0.000 0.468 6 F N -1.152 118.713 119.950 -0.141 0.000 2.770 6 F HA 0.844 5.370 4.527 -0.001 0.000 0.313 6 F C -1.075 174.659 175.800 -0.110 0.000 1.154 6 F CA -0.855 57.067 58.000 -0.131 0.000 0.923 6 F CB 0.786 39.632 39.000 -0.256 0.000 1.301 6 F HN 0.644 nan 8.300 nan 0.000 0.449 7 S N 1.181 116.945 115.700 0.106 0.000 2.556 7 S HA 0.885 5.356 4.470 0.002 0.000 0.271 7 S C -1.496 173.154 174.600 0.083 0.000 1.135 7 S CA -0.767 57.447 58.200 0.023 0.000 0.858 7 S CB 1.981 65.156 63.200 -0.042 0.000 1.114 7 S HN 0.869 nan 8.310 nan 0.000 0.468 8 I N 1.669 122.236 120.570 -0.005 0.000 2.529 8 I HA 0.291 4.463 4.170 0.002 0.000 0.284 8 I C 0.067 176.012 176.117 -0.286 0.000 1.088 8 I CA -0.468 60.709 61.300 -0.204 0.000 1.062 8 I CB 2.354 40.116 38.000 -0.397 0.000 1.218 8 I HN 0.778 nan 8.210 nan 0.000 0.442 9 T N 3.696 118.125 114.554 -0.208 0.000 3.044 9 T HA 0.095 4.447 4.350 0.002 0.000 0.250 9 T C 0.341 174.969 174.700 -0.120 0.000 1.081 9 T CA 0.589 62.619 62.100 -0.116 0.000 1.040 9 T CB 0.025 68.858 68.868 -0.059 0.000 0.962 9 T HN 0.504 nan 8.240 nan 0.000 0.506 10 K N 0.726 120.990 120.400 -0.226 0.000 2.571 10 K HA 0.286 4.608 4.320 0.002 0.000 0.252 10 K C -1.942 174.528 176.600 -0.218 0.000 0.956 10 K CA -0.540 55.692 56.287 -0.091 0.000 0.822 10 K CB 0.970 33.456 32.500 -0.023 0.000 1.286 10 K HN -0.068 nan 8.250 nan 0.000 0.439 11 F N 1.134 121.120 119.950 0.061 0.000 2.377 11 F HA 0.565 5.097 4.527 0.008 0.000 0.328 11 F C 1.289 177.120 175.800 0.051 0.000 1.094 11 F CA 0.330 58.374 58.000 0.072 0.000 1.093 11 F CB 1.759 40.808 39.000 0.081 0.000 1.214 11 F HN 0.685 nan 8.300 nan 0.000 0.518 12 G N 1.078 109.994 108.800 0.194 0.000 2.644 12 G HA2 0.491 4.453 3.960 0.002 0.000 0.307 12 G HA3 0.491 4.453 3.960 0.002 0.000 0.307 12 G C -2.381 172.583 174.900 0.108 0.000 1.250 12 G CA -1.577 43.593 45.100 0.116 0.000 0.996 12 G HN 0.353 nan 8.290 nan 0.000 0.489 13 P HA -0.020 nan 4.420 nan 0.000 0.219 13 P C 0.071 177.394 177.300 0.038 0.000 1.146 13 P CA 1.305 64.431 63.100 0.043 0.000 0.808 13 P CB 0.396 32.117 31.700 0.035 0.000 0.779 14 D N -0.959 119.480 120.400 0.066 0.000 2.443 14 D HA 0.102 4.744 4.640 0.002 0.000 0.281 14 D C -0.641 175.735 176.300 0.127 0.000 1.210 14 D CA -0.510 53.536 54.000 0.078 0.000 0.875 14 D CB -0.316 40.515 40.800 0.052 0.000 1.125 14 D HN -0.292 nan 8.370 nan 0.000 0.503 15 Q N 1.724 121.653 119.800 0.214 0.000 2.534 15 Q HA 0.142 4.483 4.340 0.002 0.000 0.223 15 Q C 0.847 176.985 176.000 0.229 0.000 1.239 15 Q CA 0.283 56.238 55.803 0.254 0.000 0.936 15 Q CB 0.469 29.454 28.738 0.413 0.000 1.457 15 Q HN 0.429 nan 8.270 nan 0.000 0.547 16 Q N 1.082 120.952 119.800 0.116 0.000 2.436 16 Q HA -0.095 4.247 4.340 0.002 0.000 0.209 16 Q C 0.486 176.467 176.000 -0.032 0.000 0.965 16 Q CA 0.902 56.740 55.803 0.057 0.000 0.910 16 Q CB 0.278 29.032 28.738 0.027 0.000 0.980 16 Q HN 0.655 nan 8.270 nan 0.000 0.491 17 N N 0.019 118.684 118.700 -0.059 0.000 2.370 17 N HA 0.032 4.773 4.740 0.002 0.000 0.198 17 N C -0.018 175.317 175.510 -0.293 0.000 1.156 17 N CA 0.211 53.139 53.050 -0.204 0.000 0.839 17 N CB 0.129 38.509 38.487 -0.178 0.000 0.989 17 N HN 0.120 nan 8.380 nan 0.000 0.468 18 L N 0.233 121.316 121.223 -0.235 0.000 2.333 18 L HA 0.567 4.908 4.340 0.002 0.000 0.269 18 L C -0.233 176.304 176.870 -0.555 0.000 1.010 18 L CA -1.095 53.493 54.840 -0.420 0.000 0.818 18 L CB 2.050 43.783 42.059 -0.544 0.000 1.306 18 L HN -0.135 nan 8.230 nan 0.000 0.430 19 I N 1.047 121.287 120.570 -0.551 0.000 2.377 19 I HA 0.345 4.517 4.170 0.002 0.000 0.293 19 I C -0.973 174.836 176.117 -0.514 0.000 0.987 19 I CA -0.269 60.802 61.300 -0.382 0.000 1.185 19 I CB 1.493 39.363 38.000 -0.218 0.000 1.341 19 I HN 0.253 nan 8.210 nan 0.000 0.455 20 F N 4.393 124.341 119.950 -0.003 0.000 2.443 20 F HA 0.525 5.052 4.527 0.000 0.000 0.335 20 F C 0.263 176.071 175.800 0.013 0.000 1.104 20 F CA -0.392 57.617 58.000 0.016 0.000 1.013 20 F CB 1.349 40.372 39.000 0.039 0.000 1.136 20 F HN 0.360 nan 8.300 nan 0.000 0.470 21 Q N 1.024 120.924 119.800 0.167 0.000 2.451 21 Q HA 0.645 4.987 4.340 0.002 0.000 0.281 21 Q C 0.358 176.418 176.000 0.100 0.000 1.099 21 Q CA -0.658 55.202 55.803 0.096 0.000 0.806 21 Q CB 2.632 31.395 28.738 0.042 0.000 1.419 21 Q HN 0.887 nan 8.270 nan 0.000 0.427 22 G N 1.595 110.432 108.800 0.061 0.000 2.550 22 G HA2 -0.288 3.674 3.960 0.002 0.000 0.277 22 G HA3 -0.288 3.674 3.960 0.002 0.000 0.277 22 G C -0.232 174.707 174.900 0.064 0.000 1.190 22 G CA 0.275 45.404 45.100 0.049 0.000 0.971 22 G HN 0.750 nan 8.290 nan 0.000 0.559 23 D N 2.157 122.602 120.400 0.075 0.000 2.358 23 D HA 0.318 4.959 4.640 0.002 0.000 0.224 23 D C 1.308 177.721 176.300 0.188 0.000 1.123 23 D CA 0.844 54.891 54.000 0.078 0.000 0.833 23 D CB -0.238 40.596 40.800 0.056 0.000 0.946 23 D HN 0.706 nan 8.370 nan 0.000 0.505 24 G N 1.010 109.945 108.800 0.225 0.000 2.406 24 G HA2 0.336 4.298 3.960 0.002 0.000 0.251 24 G HA3 0.336 4.298 3.960 0.002 0.000 0.251 24 G C -0.595 174.485 174.900 0.300 0.000 1.271 24 G CA 0.036 45.317 45.100 0.302 0.000 0.859 24 G HN 0.107 nan 8.290 nan 0.000 0.540 25 Y N -1.684 118.547 120.300 -0.114 0.000 2.750 25 Y HA 0.672 5.224 4.550 0.005 0.000 0.335 25 Y C -0.481 175.257 175.900 -0.271 0.000 1.252 25 Y CA -1.704 56.123 58.100 -0.454 0.000 1.064 25 Y CB 0.312 38.581 38.460 -0.318 0.000 1.321 25 Y HN 0.459 nan 8.280 nan 0.000 0.451 26 T N 1.866 116.145 114.554 -0.458 0.000 2.837 26 T HA 0.611 4.962 4.350 0.002 0.000 0.285 26 T C -0.787 173.693 174.700 -0.367 0.000 0.984 26 T CA -0.209 61.693 62.100 -0.331 0.000 1.049 26 T CB 1.187 70.014 68.868 -0.068 0.000 0.947 26 T HN 0.793 nan 8.240 nan 0.000 0.472 27 T N 2.632 116.979 114.554 -0.345 0.000 2.956 27 T HA 0.360 4.712 4.350 0.002 0.000 0.312 27 T C -1.102 173.544 174.700 -0.090 0.000 1.151 27 T CA -0.814 61.169 62.100 -0.195 0.000 1.024 27 T CB 0.454 69.171 68.868 -0.252 0.000 1.140 27 T HN 0.461 nan 8.240 nan 0.000 0.473 28 K N 3.320 123.709 120.400 -0.020 0.000 3.177 28 K HA -0.167 4.154 4.320 0.002 0.000 0.266 28 K C 0.362 176.983 176.600 0.034 0.000 0.937 28 K CA 1.306 57.599 56.287 0.010 0.000 0.702 28 K CB -1.357 31.148 32.500 0.007 0.000 1.365 28 K HN 0.864 nan 8.250 nan 0.000 0.466 29 E N -2.739 117.497 120.200 0.059 0.000 3.065 29 E HA -0.273 4.079 4.350 0.002 0.000 0.277 29 E C -0.118 176.607 176.600 0.209 0.000 1.008 29 E CA 1.294 57.769 56.400 0.125 0.000 0.864 29 E CB -1.203 28.554 29.700 0.095 0.000 1.439 29 E HN 0.675 nan 8.360 nan 0.000 0.445 30 R N -0.179 120.385 120.500 0.107 0.000 2.803 30 R HA 0.567 4.909 4.340 0.002 0.000 0.276 30 R C -0.124 176.057 176.300 -0.199 0.000 0.978 30 R CA -1.219 54.901 56.100 0.034 0.000 0.939 30 R CB 1.222 31.509 30.300 -0.022 0.000 1.179 30 R HN -0.033 nan 8.270 nan 0.000 0.472 31 L N 1.494 122.393 121.223 -0.541 0.000 2.295 31 L HA 0.256 4.597 4.340 0.002 0.000 0.288 31 L C -0.776 175.920 176.870 -0.290 0.000 1.079 31 L CA 0.626 55.129 54.840 -0.562 0.000 0.830 31 L CB 1.010 42.497 42.059 -0.955 0.000 1.200 31 L HN 0.520 nan 8.230 nan 0.000 0.438 32 T N 6.718 121.102 114.554 -0.284 0.000 2.733 32 T HA 0.273 4.625 4.350 0.002 0.000 0.294 32 T C 1.051 175.731 174.700 -0.033 0.000 0.956 32 T CA -0.389 61.601 62.100 -0.184 0.000 0.987 32 T CB 1.174 69.846 68.868 -0.326 0.000 0.920 32 T HN 0.407 nan 8.240 nan 0.000 0.470 33 L N 3.258 124.513 121.223 0.054 0.000 2.168 33 L HA 0.241 4.582 4.340 0.002 0.000 0.203 33 L C 1.571 178.524 176.870 0.138 0.000 1.078 33 L CA 1.282 56.194 54.840 0.121 0.000 0.780 33 L CB -0.563 41.589 42.059 0.154 0.000 0.939 33 L HN 0.788 nan 8.230 nan 0.000 0.451 34 T N -3.270 111.362 114.554 0.131 0.000 2.903 34 T HA 0.481 4.832 4.350 0.002 0.000 0.299 34 T C -0.133 174.637 174.700 0.117 0.000 1.093 34 T CA -0.975 61.201 62.100 0.126 0.000 1.002 34 T CB 2.676 71.613 68.868 0.115 0.000 1.127 34 T HN -0.216 nan 8.240 nan 0.000 0.488 35 K N 0.710 121.178 120.400 0.114 0.000 2.209 35 K HA 0.680 5.001 4.320 0.002 0.000 0.238 35 K C 0.245 176.891 176.600 0.077 0.000 1.028 35 K CA -0.881 55.464 56.287 0.096 0.000 0.935 35 K CB 1.187 33.745 32.500 0.097 0.000 1.162 35 K HN 0.859 nan 8.250 nan 0.000 0.485 36 A N 1.334 124.193 122.820 0.065 0.000 2.990 36 A HA 0.311 4.632 4.320 0.002 0.000 0.282 36 A C -0.443 177.169 177.584 0.046 0.000 1.688 36 A CA -0.182 51.889 52.037 0.056 0.000 1.391 36 A CB -0.448 18.582 19.000 0.050 0.000 1.112 36 A HN 0.293 nan 8.150 nan 0.000 0.588 37 V N 2.622 122.563 119.914 0.045 0.000 3.087 37 V HA 0.472 4.594 4.120 0.002 0.000 0.306 37 V C -0.339 175.773 176.094 0.029 0.000 1.187 37 V CA -1.039 61.281 62.300 0.034 0.000 0.999 37 V CB 2.140 33.983 31.823 0.033 0.000 1.049 37 V HN 0.887 nan 8.190 nan 0.000 0.431 38 R N 3.697 124.208 120.500 0.019 0.000 2.539 38 R HA 0.400 4.742 4.340 0.002 0.000 0.275 38 R C 0.251 176.557 176.300 0.011 0.000 1.077 38 R CA 0.043 56.149 56.100 0.010 0.000 1.097 38 R CB 0.187 30.490 30.300 0.004 0.000 1.018 38 R HN 0.853 nan 8.270 nan 0.000 0.483 39 N N 1.009 119.712 118.700 0.006 0.000 2.696 39 N HA -0.163 4.578 4.740 0.002 0.000 0.256 39 N C -0.883 174.639 175.510 0.020 0.000 1.031 39 N CA 1.616 54.673 53.050 0.012 0.000 0.730 39 N CB -1.017 37.475 38.487 0.009 0.000 0.894 39 N HN 0.786 nan 8.380 nan 0.000 0.544 40 T N -3.968 110.604 114.554 0.030 0.000 2.916 40 T HA 0.766 5.117 4.350 0.002 0.000 0.292 40 T C -0.101 174.626 174.700 0.045 0.000 1.064 40 T CA -0.870 61.252 62.100 0.036 0.000 1.011 40 T CB 2.965 71.860 68.868 0.044 0.000 1.152 40 T HN 0.092 nan 8.240 nan 0.000 0.510 41 V N -0.233 119.707 119.914 0.043 0.000 2.760 41 V HA 0.897 5.018 4.120 0.002 0.000 0.309 41 V C -0.452 175.678 176.094 0.060 0.000 1.077 41 V CA -0.023 62.304 62.300 0.045 0.000 0.910 41 V CB 1.578 33.413 31.823 0.020 0.000 1.008 41 V HN 1.493 nan 8.190 nan 0.000 0.424 42 G N 5.702 114.549 108.800 0.078 0.000 2.638 42 G HA2 0.797 4.759 3.960 0.002 0.000 0.302 42 G HA3 0.797 4.759 3.960 0.002 0.000 0.302 42 G C -1.418 173.539 174.900 0.095 0.000 1.365 42 G CA -0.898 44.264 45.100 0.103 0.000 0.987 42 G HN 0.819 nan 8.290 nan 0.000 0.495 43 R N -0.116 120.446 120.500 0.104 0.000 2.740 43 R HA 0.799 5.141 4.340 0.002 0.000 0.273 43 R C -1.213 175.132 176.300 0.075 0.000 0.998 43 R CA -0.974 55.185 56.100 0.097 0.000 0.900 43 R CB 2.679 33.040 30.300 0.102 0.000 1.223 43 R HN 0.790 nan 8.270 nan 0.000 0.466 44 A N 2.714 125.532 122.820 -0.005 0.000 2.427 44 A HA 0.673 4.995 4.320 0.002 0.000 0.298 44 A C -1.198 176.264 177.584 -0.203 0.000 1.036 44 A CA -0.685 51.262 52.037 -0.149 0.000 0.701 44 A CB 1.229 20.151 19.000 -0.129 0.000 1.250 44 A HN 0.532 nan 8.150 nan 0.000 0.412 45 L N 1.504 122.575 121.223 -0.252 0.000 2.354 45 L HA 0.487 4.828 4.340 0.002 0.000 0.269 45 L C -0.565 176.189 176.870 -0.193 0.000 1.005 45 L CA -0.998 53.706 54.840 -0.227 0.000 0.819 45 L CB 1.695 43.643 42.059 -0.186 0.000 1.311 45 L HN 0.782 nan 8.230 nan 0.000 0.423 46 Y N 0.832 120.971 120.300 -0.267 0.000 2.411 46 Y HA 0.004 4.555 4.550 0.001 0.000 0.333 46 Y C 1.500 177.237 175.900 -0.272 0.000 1.186 46 Y CA 0.012 57.912 58.100 -0.333 0.000 1.381 46 Y CB 1.447 39.686 38.460 -0.368 0.000 1.273 46 Y HN 0.745 nan 8.280 nan 0.000 0.546 47 S N 1.518 116.686 115.700 -0.885 0.000 2.428 47 S HA -0.068 4.403 4.470 0.002 0.000 0.230 47 S C 0.960 175.258 174.600 -0.503 0.000 1.014 47 S CA 0.538 58.389 58.200 -0.582 0.000 0.957 47 S CB -0.396 62.504 63.200 -0.501 0.000 0.784 47 S HN 0.549 nan 8.310 nan 0.000 0.499 48 S N 2.809 118.117 115.700 -0.654 0.000 2.562 48 S HA 0.505 4.976 4.470 0.002 0.000 0.275 48 S C -2.800 171.768 174.600 -0.054 0.000 1.281 48 S CA -1.698 56.355 58.200 -0.246 0.000 1.045 48 S CB 0.257 63.381 63.200 -0.126 0.000 0.962 48 S HN 0.092 nan 8.310 nan 0.000 0.503 49 P HA 0.224 nan 4.420 nan 0.000 0.268 49 P C -0.905 176.413 177.300 0.031 0.000 1.205 49 P CA -0.257 62.828 63.100 -0.025 0.000 0.771 49 P CB 0.251 31.911 31.700 -0.067 0.000 0.858 50 I N 2.638 123.233 120.570 0.042 0.000 2.404 50 I HA 0.166 4.337 4.170 0.002 0.000 0.293 50 I C 0.359 176.536 176.117 0.101 0.000 0.992 50 I CA -0.699 60.650 61.300 0.083 0.000 1.149 50 I CB 0.841 38.879 38.000 0.063 0.000 1.315 50 I HN 0.402 nan 8.210 nan 0.000 0.446 51 H N 5.965 125.049 119.070 0.024 0.000 2.969 51 H HA 0.238 4.795 4.556 0.002 0.000 0.269 51 H C 0.465 175.824 175.328 0.053 0.000 1.223 51 H CA -0.043 56.008 56.048 0.005 0.000 1.400 51 H CB 0.867 30.632 29.762 0.004 0.000 1.500 51 H HN 0.508 nan 8.280 nan 0.000 0.486 52 I N 5.385 126.097 120.570 0.235 0.000 3.035 52 I HA 0.077 4.248 4.170 0.002 0.000 0.271 52 I C 0.037 176.338 176.117 0.305 0.000 1.190 52 I CA 0.349 61.791 61.300 0.237 0.000 1.472 52 I CB 0.167 38.298 38.000 0.220 0.000 1.116 52 I HN 0.517 nan 8.210 nan 0.000 0.443 53 W N -0.653 120.675 121.300 0.047 0.000 3.025 53 W HA 0.508 5.169 4.660 0.002 0.000 0.343 53 W C -1.844 174.627 176.519 -0.079 0.000 1.246 53 W CA -1.205 56.133 57.345 -0.012 0.000 1.178 53 W CB 0.444 29.938 29.460 0.055 0.000 1.463 53 W HN -0.093 nan 8.180 nan 0.000 0.578 54 D N 0.372 120.769 120.400 -0.005 0.000 2.620 54 D HA 0.310 4.952 4.640 0.002 0.000 0.252 54 D C 0.976 177.282 176.300 0.010 0.000 1.207 54 D CA -0.222 53.677 54.000 -0.168 0.000 0.884 54 D CB 2.144 42.838 40.800 -0.178 0.000 1.262 54 D HN 0.361 nan 8.370 nan 0.000 0.552 55 S N 3.937 119.550 115.700 -0.145 0.000 2.423 55 S HA -0.199 4.273 4.470 0.002 0.000 0.231 55 S C 1.786 176.446 174.600 0.101 0.000 1.014 55 S CA 0.535 58.802 58.200 0.112 0.000 0.965 55 S CB -0.169 63.053 63.200 0.038 0.000 0.785 55 S HN 0.547 nan 8.310 nan 0.000 0.495 56 K N 1.847 122.271 120.400 0.040 0.000 2.026 56 K HA -0.149 4.172 4.320 0.002 0.000 0.208 56 K C 2.048 178.683 176.600 0.057 0.000 1.048 56 K CA 2.003 58.315 56.287 0.042 0.000 0.929 56 K CB -0.645 31.869 32.500 0.025 0.000 0.713 56 K HN 0.642 nan 8.250 nan 0.000 0.439 57 T N -4.147 110.444 114.554 0.062 0.000 3.022 57 T HA 0.230 4.581 4.350 0.002 0.000 0.250 57 T C 1.307 176.064 174.700 0.095 0.000 1.060 57 T CA 0.604 62.743 62.100 0.065 0.000 1.013 57 T CB 0.426 69.321 68.868 0.045 0.000 0.982 57 T HN 0.406 nan 8.240 nan 0.000 0.508 58 G N 1.931 110.824 108.800 0.155 0.000 2.168 58 G HA2 -0.256 3.705 3.960 0.002 0.000 0.263 58 G HA3 -0.256 3.705 3.960 0.002 0.000 0.263 58 G C -0.077 174.927 174.900 0.173 0.000 0.977 58 G CA -0.051 45.164 45.100 0.191 0.000 0.659 58 G HN 0.604 nan 8.290 nan 0.000 0.533 59 N N -0.250 118.536 118.700 0.144 0.000 2.525 59 N HA 0.520 5.262 4.740 0.002 0.000 0.271 59 N C 0.129 175.750 175.510 0.185 0.000 1.194 59 N CA 0.038 53.159 53.050 0.118 0.000 0.964 59 N CB 1.775 40.300 38.487 0.064 0.000 1.126 59 N HN 0.156 nan 8.380 nan 0.000 0.452 60 V N 0.647 120.670 119.914 0.181 0.000 2.769 60 V HA 0.630 4.751 4.120 0.002 0.000 0.312 60 V C 0.208 176.443 176.094 0.234 0.000 1.061 60 V CA -1.146 61.311 62.300 0.261 0.000 0.931 60 V CB 1.717 33.696 31.823 0.260 0.000 1.010 60 V HN 0.774 nan 8.190 nan 0.000 0.433 61 A N 3.289 126.284 122.820 0.292 0.000 2.371 61 A HA 0.542 4.863 4.320 0.002 0.000 0.257 61 A C 0.067 177.881 177.584 0.383 0.000 1.089 61 A CA -0.363 51.847 52.037 0.289 0.000 0.794 61 A CB 0.042 19.221 19.000 0.300 0.000 1.029 61 A HN 0.812 nan 8.150 nan 0.000 0.488 62 N N 0.121 118.973 118.700 0.253 0.000 2.509 62 N HA 0.709 5.451 4.740 0.002 0.000 0.287 62 N C -0.826 174.876 175.510 0.321 0.000 1.121 62 N CA 0.099 53.262 53.050 0.188 0.000 0.977 62 N CB 1.242 39.761 38.487 0.053 0.000 1.167 62 N HN 0.590 nan 8.380 nan 0.000 0.476 63 F N -1.757 118.308 119.950 0.192 0.000 2.668 63 F HA 0.751 5.278 4.527 0.001 0.000 0.309 63 F C -1.515 174.332 175.800 0.078 0.000 1.117 63 F CA -1.056 57.018 58.000 0.124 0.000 0.951 63 F CB 0.760 39.850 39.000 0.150 0.000 1.323 63 F HN 0.089 nan 8.300 nan 0.000 0.451 64 V N 1.037 121.140 119.914 0.316 0.000 2.760 64 V HA 0.786 4.908 4.120 0.002 0.000 0.309 64 V C -0.745 175.409 176.094 0.100 0.000 1.077 64 V CA -0.480 61.906 62.300 0.143 0.000 0.910 64 V CB 1.535 33.370 31.823 0.021 0.000 1.008 64 V HN 1.125 nan 8.190 nan 0.000 0.424 65 T N 2.309 116.876 114.554 0.022 0.000 2.903 65 T HA 0.788 5.139 4.350 0.002 0.000 0.299 65 T C -0.825 173.819 174.700 -0.093 0.000 1.093 65 T CA -0.085 61.956 62.100 -0.099 0.000 1.002 65 T CB 1.758 70.456 68.868 -0.283 0.000 1.127 65 T HN 1.167 nan 8.240 nan 0.000 0.488 66 S N 2.597 118.261 115.700 -0.061 0.000 2.546 66 S HA 0.937 5.408 4.470 0.002 0.000 0.274 66 S C -1.225 173.403 174.600 0.047 0.000 1.121 66 S CA -0.850 57.272 58.200 -0.130 0.000 0.887 66 S CB 1.428 64.553 63.200 -0.125 0.000 1.094 66 S HN 0.869 nan 8.310 nan 0.000 0.474 67 F N -1.919 118.024 119.950 -0.012 0.000 2.741 67 F HA 0.836 5.363 4.527 -0.000 0.000 0.313 67 F C -1.003 174.838 175.800 0.068 0.000 1.153 67 F CA -0.936 57.098 58.000 0.057 0.000 0.931 67 F CB 1.131 40.202 39.000 0.118 0.000 1.335 67 F HN 0.516 nan 8.300 nan 0.000 0.460 68 T N 2.243 116.988 114.554 0.318 0.000 2.824 68 T HA 0.707 5.059 4.350 0.002 0.000 0.282 68 T C -1.320 173.541 174.700 0.269 0.000 0.993 68 T CA -0.467 61.728 62.100 0.159 0.000 0.967 68 T CB 1.297 70.208 68.868 0.072 0.000 0.960 68 T HN 0.695 nan 8.240 nan 0.000 0.441 69 F N 0.827 120.738 119.950 -0.066 0.000 2.629 69 F HA 0.933 5.461 4.527 0.001 0.000 0.316 69 F C -1.671 174.033 175.800 -0.161 0.000 1.081 69 F CA -1.369 56.519 58.000 -0.185 0.000 0.954 69 F CB 1.008 39.667 39.000 -0.569 0.000 1.337 69 F HN 0.291 nan 8.300 nan 0.000 0.474 70 V N 2.860 122.717 119.914 -0.095 0.000 2.638 70 V HA 0.483 4.604 4.120 0.002 0.000 0.306 70 V C -0.513 175.603 176.094 0.036 0.000 1.052 70 V CA -0.728 61.508 62.300 -0.106 0.000 0.885 70 V CB 1.902 33.705 31.823 -0.034 0.000 0.999 70 V HN 0.754 nan 8.190 nan 0.000 0.424 71 I N 3.495 124.106 120.570 0.069 0.000 2.404 71 I HA 0.486 4.658 4.170 0.002 0.000 0.293 71 I C -0.990 175.178 176.117 0.085 0.000 0.992 71 I CA -0.232 61.157 61.300 0.149 0.000 1.149 71 I CB 1.833 39.993 38.000 0.267 0.000 1.315 71 I HN 0.529 nan 8.210 nan 0.000 0.446 72 D N 5.859 126.303 120.400 0.074 0.000 2.505 72 D HA 0.603 5.244 4.640 0.002 0.000 0.250 72 D C -1.022 175.306 176.300 0.046 0.000 1.164 72 D CA -0.140 53.886 54.000 0.043 0.000 0.870 72 D CB 1.876 42.695 40.800 0.032 0.000 1.160 72 D HN 0.573 nan 8.370 nan 0.000 0.549 73 A N 4.354 127.192 122.820 0.031 0.000 2.350 73 A HA 0.648 4.969 4.320 0.002 0.000 0.324 73 A C -1.730 175.860 177.584 0.009 0.000 1.118 73 A CA -1.311 50.745 52.037 0.031 0.000 0.783 73 A CB 1.413 20.433 19.000 0.034 0.000 1.236 73 A HN 0.366 nan 8.150 nan 0.000 0.457 74 P HA -0.169 nan 4.420 nan 0.000 0.216 74 P C 0.042 177.335 177.300 -0.012 0.000 1.167 74 P CA 2.130 65.237 63.100 0.010 0.000 0.914 74 P CB 0.040 31.756 31.700 0.027 0.000 0.793 75 N N -3.878 114.813 118.700 -0.014 0.000 2.312 75 N HA 0.321 5.062 4.740 0.002 0.000 0.296 75 N C -0.153 175.267 175.510 -0.149 0.000 1.193 75 N CA -0.727 52.272 53.050 -0.084 0.000 0.773 75 N CB 1.014 39.501 38.487 0.000 0.000 1.435 75 N HN -0.349 nan 8.380 nan 0.000 0.484 76 S N -0.552 114.936 115.700 -0.352 0.000 2.650 76 S HA 0.044 4.515 4.470 0.002 0.000 0.219 76 S C 0.073 174.488 174.600 -0.308 0.000 0.960 76 S CA 0.054 58.055 58.200 -0.332 0.000 0.925 76 S CB -0.698 62.276 63.200 -0.377 0.000 0.775 76 S HN 0.544 nan 8.310 nan 0.000 0.525 77 Y N 1.277 121.585 120.300 0.012 0.000 2.441 77 Y HA 0.293 4.845 4.550 0.003 0.000 0.288 77 Y C 0.916 176.846 175.900 0.050 0.000 1.118 77 Y CA -0.357 57.754 58.100 0.018 0.000 1.215 77 Y CB -0.080 38.390 38.460 0.016 0.000 1.118 77 Y HN 0.166 nan 8.280 nan 0.000 0.547 78 N N 1.192 120.017 118.700 0.210 0.000 2.955 78 N HA 0.297 5.039 4.740 0.002 0.000 0.242 78 N C -1.319 174.288 175.510 0.161 0.000 1.123 78 N CA 0.137 53.303 53.050 0.193 0.000 0.949 78 N CB 1.982 40.571 38.487 0.171 0.000 1.214 78 N HN 0.002 nan 8.380 nan 0.000 0.504 79 V N 0.439 120.469 119.914 0.192 0.000 2.709 79 V HA 0.953 5.074 4.120 0.002 0.000 0.308 79 V C -1.287 174.963 176.094 0.260 0.000 1.062 79 V CA -0.435 61.969 62.300 0.173 0.000 0.901 79 V CB 1.710 33.601 31.823 0.113 0.000 1.003 79 V HN 0.549 nan 8.190 nan 0.000 0.425 80 A N 3.844 126.776 122.820 0.186 0.000 2.610 80 A HA 0.664 4.986 4.320 0.002 0.000 0.291 80 A C -0.230 177.428 177.584 0.124 0.000 1.086 80 A CA -0.147 51.985 52.037 0.158 0.000 0.677 80 A CB 1.715 20.651 19.000 -0.108 0.000 1.278 80 A HN 0.766 nan 8.150 nan 0.000 0.414 81 D N -0.380 120.101 120.400 0.136 0.000 2.388 81 D HA 0.398 5.039 4.640 0.002 0.000 0.208 81 D C 0.823 177.285 176.300 0.271 0.000 1.035 81 D CA 1.745 55.855 54.000 0.183 0.000 0.875 81 D CB 1.138 42.011 40.800 0.123 0.000 0.984 81 D HN 1.251 nan 8.370 nan 0.000 0.508 82 G N 0.400 109.374 108.800 0.290 0.000 2.359 82 G HA2 0.162 4.123 3.960 0.002 0.000 0.303 82 G HA3 0.162 4.123 3.960 0.002 0.000 0.303 82 G C -1.963 173.175 174.900 0.396 0.000 1.293 82 G CA -0.790 44.539 45.100 0.382 0.000 0.964 82 G HN 0.076 nan 8.290 nan 0.000 0.531 83 F N -0.030 120.054 119.950 0.223 0.000 2.599 83 F HA 0.849 5.377 4.527 0.002 0.000 0.311 83 F C -0.467 175.460 175.800 0.212 0.000 1.076 83 F CA -0.384 57.692 58.000 0.126 0.000 0.937 83 F CB 2.547 41.528 39.000 -0.031 0.000 1.282 83 F HN 0.679 nan 8.300 nan 0.000 0.460 84 T N 5.076 119.288 114.554 -0.569 0.000 2.900 84 T HA 0.456 4.807 4.350 0.002 0.000 0.295 84 T C -1.907 172.543 174.700 -0.416 0.000 1.044 84 T CA -0.335 61.611 62.100 -0.256 0.000 0.995 84 T CB 1.164 69.997 68.868 -0.059 0.000 1.072 84 T HN 0.487 nan 8.240 nan 0.000 0.473 85 F N 5.484 125.326 119.950 -0.180 0.000 2.443 85 F HA 0.765 5.294 4.527 0.003 0.000 0.335 85 F C -1.246 174.556 175.800 0.003 0.000 1.104 85 F CA -1.450 56.433 58.000 -0.195 0.000 1.013 85 F CB 0.544 39.553 39.000 0.015 0.000 1.136 85 F HN 0.561 nan 8.300 nan 0.000 0.470 86 F N 4.754 124.099 119.950 -1.010 0.000 2.626 86 F HA 0.802 5.331 4.527 0.004 0.000 0.311 86 F C -1.990 173.350 175.800 -0.767 0.000 1.088 86 F CA -1.643 55.952 58.000 -0.675 0.000 0.949 86 F CB 1.202 39.935 39.000 -0.444 0.000 1.322 86 F HN 0.279 nan 8.300 nan 0.000 0.461 87 I N 2.285 122.715 120.570 -0.233 0.000 2.466 87 I HA 0.810 4.981 4.170 0.002 0.000 0.289 87 I C -0.514 175.602 176.117 -0.002 0.000 1.026 87 I CA -0.769 60.411 61.300 -0.200 0.000 1.078 87 I CB 1.666 39.584 38.000 -0.136 0.000 1.249 87 I HN 1.047 nan 8.210 nan 0.000 0.429 88 A N 6.494 129.324 122.820 0.017 0.000 2.602 88 A HA 0.882 5.203 4.320 0.002 0.000 0.290 88 A C -2.862 174.725 177.584 0.004 0.000 1.114 88 A CA -1.323 50.733 52.037 0.032 0.000 0.683 88 A CB 0.938 19.993 19.000 0.092 0.000 1.281 88 A HN 0.431 nan 8.150 nan 0.000 0.416 89 P HA 0.172 nan 4.420 nan 0.000 0.269 89 P C 1.083 178.368 177.300 -0.026 0.000 1.211 89 P CA -0.272 62.818 63.100 -0.016 0.000 0.781 89 P CB 0.435 32.121 31.700 -0.023 0.000 0.877 90 V N 1.176 121.068 119.914 -0.037 0.000 2.392 90 V HA -0.208 3.913 4.120 0.002 0.000 0.249 90 V C 1.398 177.462 176.094 -0.050 0.000 1.059 90 V CA 2.493 64.763 62.300 -0.049 0.000 1.051 90 V CB -1.026 30.762 31.823 -0.058 0.000 0.658 90 V HN 0.735 nan 8.190 nan 0.000 0.455 91 D N -0.948 119.424 120.400 -0.046 0.000 2.370 91 D HA 0.000 4.642 4.640 0.002 0.000 0.230 91 D C 0.826 177.097 176.300 -0.048 0.000 1.143 91 D CA 0.030 54.002 54.000 -0.048 0.000 0.834 91 D CB -0.600 40.172 40.800 -0.046 0.000 0.944 91 D HN 0.294 nan 8.370 nan 0.000 0.504 92 T N 0.594 115.123 114.554 -0.041 0.000 2.933 92 T HA 0.139 4.491 4.350 0.002 0.000 0.306 92 T C 0.053 174.718 174.700 -0.058 0.000 1.045 92 T CA 0.079 62.147 62.100 -0.053 0.000 1.143 92 T CB 0.289 69.152 68.868 -0.008 0.000 1.003 92 T HN 0.473 nan 8.240 nan 0.000 0.540 93 K N 3.806 124.151 120.400 -0.092 0.000 2.444 93 K HA 0.723 5.045 4.320 0.002 0.000 0.252 93 K C -3.190 173.335 176.600 -0.125 0.000 0.993 93 K CA -2.465 53.773 56.287 -0.083 0.000 0.847 93 K CB 1.054 33.513 32.500 -0.068 0.000 1.340 93 K HN 0.176 nan 8.250 nan 0.000 0.446 94 P HA -0.031 nan 4.420 nan 0.000 0.264 94 P C -0.674 176.539 177.300 -0.146 0.000 1.183 94 P CA 0.059 63.079 63.100 -0.133 0.000 0.763 94 P CB 0.560 32.214 31.700 -0.076 0.000 0.807 95 Q N 0.993 120.679 119.800 -0.190 0.000 2.997 95 Q HA 0.295 4.637 4.340 0.002 0.000 0.195 95 Q C 0.127 176.047 176.000 -0.133 0.000 1.138 95 Q CA -0.092 55.604 55.803 -0.177 0.000 0.552 95 Q CB -0.581 28.015 28.738 -0.237 0.000 4.881 95 Q HN 0.284 nan 8.270 nan 0.000 0.330 96 T N 1.359 115.829 114.554 -0.141 0.000 2.901 96 T HA 0.389 4.741 4.350 0.002 0.000 0.301 96 T C 0.415 175.137 174.700 0.037 0.000 1.012 96 T CA 0.022 62.068 62.100 -0.089 0.000 1.135 96 T CB 0.600 69.301 68.868 -0.279 0.000 0.936 96 T HN 0.521 nan 8.240 nan 0.000 0.539 97 G N 1.058 109.896 108.800 0.063 0.000 2.508 97 G HA2 0.555 4.517 3.960 0.002 0.000 0.278 97 G HA3 0.555 4.517 3.960 0.002 0.000 0.278 97 G C 0.799 175.799 174.900 0.166 0.000 1.389 97 G CA -0.076 45.078 45.100 0.091 0.000 1.050 97 G HN 1.147 nan 8.290 nan 0.000 0.522 98 G N -0.926 107.941 108.800 0.112 0.000 2.547 98 G HA2 0.063 4.024 3.960 0.002 0.000 0.271 98 G HA3 0.063 4.024 3.960 0.002 0.000 0.271 98 G C 1.467 176.447 174.900 0.133 0.000 1.209 98 G CA 0.875 46.031 45.100 0.093 0.000 0.959 98 G HN 1.815 nan 8.290 nan 0.000 0.563 99 G N -1.310 107.572 108.800 0.137 0.000 2.535 99 G HA2 0.063 4.025 3.960 0.002 0.000 0.218 99 G HA3 0.063 4.025 3.960 0.002 0.000 0.218 99 G C 1.290 176.282 174.900 0.154 0.000 1.122 99 G CA 1.736 46.961 45.100 0.209 0.000 0.769 99 G HN 0.628 nan 8.290 nan 0.000 0.549 100 Y N -1.015 119.405 120.300 0.199 0.000 2.490 100 Y HA 0.285 4.836 4.550 0.002 0.000 0.281 100 Y C 1.276 177.219 175.900 0.071 0.000 1.174 100 Y CA -0.688 57.456 58.100 0.073 0.000 1.295 100 Y CB 0.409 38.870 38.460 0.002 0.000 1.062 100 Y HN -0.049 nan 8.280 nan 0.000 0.522 101 L N -0.107 121.232 121.223 0.192 0.000 4.367 101 L HA -0.299 4.042 4.340 0.002 0.000 0.424 101 L C 1.506 178.368 176.870 -0.013 0.000 1.152 101 L CA 1.220 56.122 54.840 0.104 0.000 0.974 101 L CB -1.855 40.283 42.059 0.131 0.000 2.012 101 L HN 0.511 nan 8.230 nan 0.000 0.922 102 G N -2.305 106.479 108.800 -0.027 0.000 2.162 102 G HA2 -0.314 3.648 3.960 0.002 0.000 0.260 102 G HA3 -0.314 3.648 3.960 0.002 0.000 0.260 102 G C 0.774 175.477 174.900 -0.327 0.000 0.976 102 G CA 0.791 45.812 45.100 -0.133 0.000 0.655 102 G HN 0.906 nan 8.290 nan 0.000 0.533 103 V N -1.609 118.056 119.914 -0.414 0.000 3.473 103 V HA 0.681 4.803 4.120 0.002 0.000 0.253 103 V C 0.606 176.151 176.094 -0.915 0.000 1.340 103 V CA 0.938 62.743 62.300 -0.825 0.000 1.103 103 V CB 0.081 31.297 31.823 -1.012 0.000 0.881 103 V HN 0.240 nan 8.190 nan 0.000 0.451 104 F N 0.192 120.043 119.950 -0.164 0.000 2.661 104 F HA 0.585 5.114 4.527 0.002 0.000 0.347 104 F C 1.042 176.698 175.800 -0.241 0.000 1.086 104 F CA -0.782 57.117 58.000 -0.168 0.000 1.016 104 F CB 1.119 40.049 39.000 -0.117 0.000 1.368 104 F HN -0.229 nan 8.300 nan 0.000 0.505 105 N N -0.818 117.825 118.700 -0.094 0.000 2.113 105 N HA 0.095 4.837 4.740 0.002 0.000 0.223 105 N C -0.758 174.441 175.510 -0.518 0.000 1.310 105 N CA 0.319 53.105 53.050 -0.440 0.000 0.896 105 N CB 1.296 39.614 38.487 -0.281 0.000 1.097 105 N HN 0.534 nan 8.380 nan 0.000 0.507 106 S N -0.211 115.367 115.700 -0.204 0.000 2.615 106 S HA 0.292 4.763 4.470 0.002 0.000 0.269 106 S C 0.156 174.705 174.600 -0.085 0.000 1.161 106 S CA -0.740 57.410 58.200 -0.082 0.000 0.817 106 S CB 1.929 65.082 63.200 -0.078 0.000 1.131 106 S HN 0.123 nan 8.310 nan 0.000 0.467 107 K N -0.199 120.164 120.400 -0.061 0.000 2.426 107 K HA 0.224 4.546 4.320 0.002 0.000 0.193 107 K C -0.526 176.044 176.600 -0.050 0.000 1.028 107 K CA 0.057 56.266 56.287 -0.131 0.000 1.047 107 K CB -0.185 32.321 32.500 0.011 0.000 0.821 107 K HN 0.511 nan 8.250 nan 0.000 0.513 108 D N 1.279 121.669 120.400 -0.016 0.000 2.225 108 D HA 0.003 4.644 4.640 0.002 0.000 0.249 108 D C -0.967 175.343 176.300 0.017 0.000 1.052 108 D CA -0.507 53.508 54.000 0.025 0.000 0.909 108 D CB 0.782 41.607 40.800 0.041 0.000 1.186 108 D HN 0.076 nan 8.370 nan 0.000 0.431 109 Y N 1.741 122.006 120.300 -0.058 0.000 2.729 109 Y HA -0.010 4.541 4.550 0.002 0.000 0.331 109 Y C -0.083 175.796 175.900 -0.036 0.000 1.208 109 Y CA 0.307 58.372 58.100 -0.059 0.000 1.521 109 Y CB 0.319 38.753 38.460 -0.043 0.000 1.233 109 Y HN 0.104 nan 8.280 nan 0.000 0.539 110 D N 6.214 126.370 120.400 -0.407 0.000 2.461 110 D HA 0.117 4.758 4.640 0.002 0.000 0.240 110 D C 0.506 176.557 176.300 -0.414 0.000 1.094 110 D CA -0.625 53.215 54.000 -0.267 0.000 0.868 110 D CB 0.919 41.627 40.800 -0.152 0.000 1.062 110 D HN 0.765 nan 8.370 nan 0.000 0.530 111 K N 0.980 121.215 120.400 -0.275 0.000 2.280 111 K HA -0.137 4.184 4.320 0.002 0.000 0.202 111 K C 1.302 177.848 176.600 -0.090 0.000 1.047 111 K CA 1.446 57.633 56.287 -0.167 0.000 0.942 111 K CB -0.377 32.184 32.500 0.101 0.000 0.739 111 K HN 0.318 nan 8.250 nan 0.000 0.457 112 T N -1.656 112.856 114.554 -0.070 0.000 3.072 112 T HA -0.069 4.282 4.350 0.002 0.000 0.266 112 T C 2.037 176.702 174.700 -0.059 0.000 1.127 112 T CA 0.993 63.067 62.100 -0.044 0.000 1.107 112 T CB 0.020 68.867 68.868 -0.036 0.000 0.910 112 T HN 0.313 nan 8.240 nan 0.000 0.513 113 S N 1.594 117.242 115.700 -0.087 0.000 2.368 113 S HA -0.179 4.292 4.470 0.002 0.000 0.224 113 S C 1.397 175.963 174.600 -0.056 0.000 1.029 113 S CA 1.410 59.567 58.200 -0.071 0.000 0.988 113 S CB -0.727 62.452 63.200 -0.036 0.000 0.838 113 S HN 0.691 nan 8.310 nan 0.000 0.462 114 Q N 0.964 120.739 119.800 -0.041 0.000 2.461 114 Q HA -0.163 4.178 4.340 0.002 0.000 0.273 114 Q C -0.140 175.863 176.000 0.005 0.000 1.163 114 Q CA 1.025 56.827 55.803 -0.001 0.000 0.929 114 Q CB -2.604 26.143 28.738 0.014 0.000 1.334 114 Q HN 0.750 nan 8.270 nan 0.000 0.499 115 T N -2.573 111.987 114.554 0.011 0.000 2.861 115 T HA 0.643 4.994 4.350 0.002 0.000 0.287 115 T C -0.695 174.084 174.700 0.132 0.000 1.003 115 T CA -0.246 61.858 62.100 0.008 0.000 0.977 115 T CB 2.272 71.021 68.868 -0.198 0.000 0.996 115 T HN 0.402 nan 8.240 nan 0.000 0.448 116 V N 2.738 122.717 119.914 0.109 0.000 2.495 116 V HA 0.961 5.082 4.120 0.002 0.000 0.298 116 V C -0.448 175.744 176.094 0.164 0.000 1.031 116 V CA -0.309 62.092 62.300 0.169 0.000 0.871 116 V CB 0.761 32.652 31.823 0.114 0.000 0.988 116 V HN 1.451 nan 8.190 nan 0.000 0.432 117 A N 5.102 128.068 122.820 0.244 0.000 2.435 117 A HA 0.869 5.190 4.320 0.002 0.000 0.304 117 A C -1.045 176.653 177.584 0.190 0.000 1.064 117 A CA -0.660 51.497 52.037 0.201 0.000 0.727 117 A CB 2.214 21.332 19.000 0.197 0.000 1.284 117 A HN 1.268 nan 8.150 nan 0.000 0.415 118 V N 2.637 122.666 119.914 0.191 0.000 2.347 118 V HA 0.369 4.490 4.120 0.002 0.000 0.280 118 V C 0.032 176.095 176.094 -0.052 0.000 1.021 118 V CA -0.306 62.044 62.300 0.085 0.000 0.847 118 V CB 0.900 32.840 31.823 0.195 0.000 0.990 118 V HN 1.010 nan 8.190 nan 0.000 0.444 119 E N 4.268 124.368 120.200 -0.167 0.000 2.212 119 E HA 0.684 5.035 4.350 0.002 0.000 0.270 119 E C -1.577 174.744 176.600 -0.464 0.000 0.956 119 E CA -0.750 55.576 56.400 -0.124 0.000 0.825 119 E CB 1.763 31.501 29.700 0.063 0.000 1.167 119 E HN 0.412 nan 8.360 nan 0.000 0.400 120 F N 1.324 121.349 119.950 0.124 0.000 2.532 120 F HA 0.241 4.770 4.527 0.005 0.000 0.365 120 F C -0.494 175.496 175.800 0.316 0.000 1.112 120 F CA -0.947 57.096 58.000 0.071 0.000 1.082 120 F CB 1.421 40.413 39.000 -0.015 0.000 1.319 120 F HN 0.433 nan 8.300 nan 0.000 0.457 121 D N 1.518 122.127 120.400 0.349 0.000 2.233 121 D HA 0.239 4.881 4.640 0.002 0.000 0.240 121 D C 0.767 177.230 176.300 0.272 0.000 1.074 121 D CA -0.200 53.926 54.000 0.210 0.000 0.838 121 D CB 1.698 42.404 40.800 -0.157 0.000 1.124 121 D HN 0.541 nan 8.370 nan 0.000 0.475 122 T N 0.654 115.404 114.554 0.327 0.000 3.054 122 T HA 0.254 4.605 4.350 0.002 0.000 0.255 122 T C 0.218 175.081 174.700 0.272 0.000 1.035 122 T CA -0.445 61.811 62.100 0.261 0.000 0.941 122 T CB -0.226 68.810 68.868 0.280 0.000 1.026 122 T HN 0.228 nan 8.240 nan 0.000 0.533 123 F N 2.075 122.110 119.950 0.142 0.000 2.557 123 F HA 0.533 5.061 4.527 0.002 0.000 0.316 123 F C -1.286 174.613 175.800 0.166 0.000 1.141 123 F CA -2.112 55.969 58.000 0.135 0.000 0.922 123 F CB 1.504 40.562 39.000 0.098 0.000 1.194 123 F HN 0.110 nan 8.300 nan 0.000 0.443 124 Y N 5.910 125.938 120.300 -0.453 0.000 2.531 124 Y HA 0.324 4.876 4.550 0.002 0.000 0.347 124 Y C -0.916 174.697 175.900 -0.477 0.000 1.024 124 Y CA -0.715 57.173 58.100 -0.354 0.000 1.306 124 Y CB -0.117 38.149 38.460 -0.323 0.000 1.149 124 Y HN 0.517 nan 8.280 nan 0.000 0.527 125 N N 3.657 121.982 118.700 -0.625 0.000 2.444 125 N HA 0.148 4.890 4.740 0.002 0.000 0.262 125 N C 0.992 175.792 175.510 -1.183 0.000 0.974 125 N CA 0.048 52.579 53.050 -0.864 0.000 0.933 125 N CB 1.368 39.140 38.487 -1.192 0.000 1.137 125 N HN 0.676 nan 8.380 nan 0.000 0.498 126 T N -0.813 113.098 114.554 -1.071 0.000 2.720 126 T HA -0.243 4.109 4.350 0.002 0.000 0.268 126 T C 1.853 176.279 174.700 -0.457 0.000 1.037 126 T CA 1.109 62.730 62.100 -0.797 0.000 1.144 126 T CB -0.349 68.235 68.868 -0.474 0.000 0.864 126 T HN 0.450 nan 8.240 nan 0.000 0.444 127 A N 0.584 123.128 122.820 -0.459 0.000 2.178 127 A HA 0.134 4.455 4.320 0.002 0.000 0.218 127 A C 1.846 179.448 177.584 0.030 0.000 1.157 127 A CA 1.300 53.242 52.037 -0.159 0.000 0.689 127 A CB -0.983 18.027 19.000 0.017 0.000 0.787 127 A HN 1.042 nan 8.150 nan 0.000 0.465 128 W N -3.121 118.164 121.300 -0.025 0.000 1.607 128 W HA 0.381 5.042 4.660 0.002 0.000 0.182 128 W C -0.864 175.686 176.519 0.051 0.000 0.797 128 W CA -0.434 56.917 57.345 0.011 0.000 0.869 128 W CB 0.036 29.493 29.460 -0.004 0.000 0.804 128 W HN -0.147 nan 8.180 nan 0.000 0.549 129 D N 4.330 124.654 120.400 -0.127 0.000 2.344 129 D HA 0.149 4.790 4.640 0.002 0.000 0.244 129 D C -1.974 174.419 176.300 0.156 0.000 1.134 129 D CA -1.296 52.788 54.000 0.141 0.000 0.930 129 D CB 0.507 41.455 40.800 0.247 0.000 1.175 129 D HN -0.222 nan 8.370 nan 0.000 0.437 130 P HA -0.095 nan 4.420 nan 0.000 0.257 130 P C 0.784 178.007 177.300 -0.127 0.000 1.162 130 P CA 0.290 63.322 63.100 -0.112 0.000 0.762 130 P CB 0.323 31.854 31.700 -0.281 0.000 0.753 131 S N 3.296 118.951 115.700 -0.075 0.000 2.402 131 S HA -0.261 4.211 4.470 0.002 0.000 0.233 131 S C 1.481 175.909 174.600 -0.286 0.000 1.030 131 S CA 1.446 59.583 58.200 -0.104 0.000 1.003 131 S CB -1.150 62.031 63.200 -0.033 0.000 0.813 131 S HN 0.559 nan 8.310 nan 0.000 0.477 132 N N 2.455 121.006 118.700 -0.248 0.000 2.430 132 N HA 0.024 4.765 4.740 0.002 0.000 0.186 132 N C 1.407 176.679 175.510 -0.397 0.000 1.032 132 N CA 1.152 54.055 53.050 -0.245 0.000 0.893 132 N CB -1.448 36.948 38.487 -0.153 0.000 0.957 132 N HN 0.777 nan 8.380 nan 0.000 0.442 133 G N -0.920 107.437 108.800 -0.739 0.000 2.155 133 G HA2 -0.279 3.682 3.960 0.002 0.000 0.257 133 G HA3 -0.279 3.682 3.960 0.002 0.000 0.257 133 G C -0.539 174.146 174.900 -0.359 0.000 0.983 133 G CA 0.387 44.895 45.100 -0.986 0.000 0.676 133 G HN 0.523 nan 8.290 nan 0.000 0.528 134 D N 0.009 120.301 120.400 -0.179 0.000 2.339 134 D HA 0.305 4.946 4.640 0.002 0.000 0.245 134 D C 1.100 177.515 176.300 0.192 0.000 1.115 134 D CA -0.278 53.717 54.000 -0.009 0.000 0.917 134 D CB 0.629 41.444 40.800 0.026 0.000 1.192 134 D HN 0.274 nan 8.370 nan 0.000 0.428 135 R N 1.078 121.670 120.500 0.153 0.000 2.641 135 R HA 0.211 4.553 4.340 0.002 0.000 0.269 135 R C 0.179 176.748 176.300 0.449 0.000 1.074 135 R CA -0.102 56.124 56.100 0.210 0.000 1.133 135 R CB 0.612 30.855 30.300 -0.095 0.000 1.029 135 R HN 0.600 nan 8.270 nan 0.000 0.488 136 H N -0.310 119.057 119.070 0.496 0.000 3.014 136 H HA 0.349 4.906 4.556 0.003 0.000 0.337 136 H C -0.980 174.612 175.328 0.441 0.000 1.320 136 H CA -0.909 55.416 56.048 0.462 0.000 1.128 136 H CB 0.834 30.745 29.762 0.249 0.000 1.862 136 H HN 0.356 nan 8.280 nan 0.000 0.536 137 I N 0.929 121.686 120.570 0.311 0.000 2.392 137 I HA 0.571 4.743 4.170 0.002 0.000 0.295 137 I C 0.571 176.720 176.117 0.053 0.000 0.985 137 I CA -0.216 61.048 61.300 -0.059 0.000 1.221 137 I CB 1.810 39.735 38.000 -0.126 0.000 1.366 137 I HN 0.788 nan 8.210 nan 0.000 0.467 138 G N 5.953 114.742 108.800 -0.019 0.000 2.660 138 G HA2 0.713 4.674 3.960 0.002 0.000 0.294 138 G HA3 0.713 4.674 3.960 0.002 0.000 0.294 138 G C -1.298 173.610 174.900 0.014 0.000 1.369 138 G CA -0.534 44.607 45.100 0.069 0.000 0.912 138 G HN 0.432 nan 8.290 nan 0.000 0.479 139 I N 1.472 122.068 120.570 0.045 0.000 2.330 139 I HA 0.267 4.439 4.170 0.002 0.000 0.289 139 I C -1.053 175.097 176.117 0.056 0.000 1.001 139 I CA -0.690 60.646 61.300 0.059 0.000 1.193 139 I CB 1.768 39.808 38.000 0.066 0.000 1.345 139 I HN 0.209 nan 8.210 nan 0.000 0.461 140 D N 6.375 126.816 120.400 0.068 0.000 2.308 140 D HA 0.409 5.050 4.640 0.002 0.000 0.242 140 D C -0.586 175.734 176.300 0.033 0.000 1.059 140 D CA -0.129 53.862 54.000 -0.014 0.000 0.830 140 D CB 2.452 43.224 40.800 -0.046 0.000 1.161 140 D HN 0.224 nan 8.370 nan 0.000 0.494 141 V N 0.675 120.577 119.914 -0.020 0.000 2.525 141 V HA 0.416 4.537 4.120 0.002 0.000 0.299 141 V C 0.111 176.172 176.094 -0.055 0.000 1.034 141 V CA -0.662 61.670 62.300 0.053 0.000 0.863 141 V CB 0.909 32.798 31.823 0.109 0.000 0.999 141 V HN 0.764 nan 8.190 nan 0.000 0.423 142 N N 2.706 121.380 118.700 -0.043 0.000 2.713 142 N HA -0.201 4.540 4.740 0.002 0.000 0.251 142 N C 0.040 175.308 175.510 -0.404 0.000 1.117 142 N CA 1.253 54.175 53.050 -0.213 0.000 0.770 142 N CB -0.795 37.281 38.487 -0.685 0.000 1.137 142 N HN 1.180 nan 8.380 nan 0.000 0.566 143 S N -1.239 113.983 115.700 -0.797 0.000 2.565 143 S HA 0.426 4.897 4.470 0.002 0.000 0.274 143 S C -0.006 173.817 174.600 -1.295 0.000 1.144 143 S CA -0.797 56.911 58.200 -0.820 0.000 0.849 143 S CB 1.303 64.293 63.200 -0.350 0.000 1.103 143 S HN 0.140 nan 8.310 nan 0.000 0.455 144 I N 2.685 122.697 120.570 -0.932 0.000 3.291 144 I HA 0.308 4.479 4.170 0.002 0.000 0.279 144 I C 0.840 176.640 176.117 -0.528 0.000 1.294 144 I CA 0.824 61.690 61.300 -0.723 0.000 1.428 144 I CB -0.279 37.295 38.000 -0.710 0.000 1.070 144 I HN 0.558 nan 8.210 nan 0.000 0.478 145 K N 1.142 121.315 120.400 -0.379 0.000 2.284 145 K HA 0.235 4.557 4.320 0.002 0.000 0.287 145 K C -0.072 176.501 176.600 -0.044 0.000 1.081 145 K CA -0.206 56.037 56.287 -0.074 0.000 0.910 145 K CB 0.484 32.985 32.500 0.001 0.000 1.088 145 K HN 0.105 nan 8.250 nan 0.000 0.478 146 S N 4.026 119.752 115.700 0.043 0.000 2.572 146 S HA 0.023 4.494 4.470 0.002 0.000 0.279 146 S C 1.570 176.190 174.600 0.034 0.000 1.341 146 S CA -0.539 57.683 58.200 0.037 0.000 1.043 146 S CB 0.525 63.788 63.200 0.106 0.000 0.887 146 S HN 0.728 nan 8.310 nan 0.000 0.516 147 I N -1.063 119.525 120.570 0.029 0.000 3.059 147 I HA 0.232 4.403 4.170 0.002 0.000 0.270 147 I C 0.435 176.572 176.117 0.034 0.000 1.238 147 I CA 0.626 61.945 61.300 0.031 0.000 1.478 147 I CB -0.028 37.993 38.000 0.035 0.000 1.097 147 I HN 0.354 nan 8.210 nan 0.000 0.455 148 N N -0.356 118.370 118.700 0.042 0.000 2.636 148 N HA 0.425 5.166 4.740 0.002 0.000 0.261 148 N C -1.514 174.029 175.510 0.055 0.000 1.195 148 N CA -0.191 52.883 53.050 0.041 0.000 0.902 148 N CB 2.434 40.944 38.487 0.039 0.000 1.627 148 N HN 0.021 nan 8.380 nan 0.000 0.491 149 T N 1.018 115.604 114.554 0.053 0.000 2.900 149 T HA 0.588 4.939 4.350 0.002 0.000 0.303 149 T C -1.454 173.298 174.700 0.085 0.000 1.142 149 T CA -0.428 61.720 62.100 0.080 0.000 1.007 149 T CB 1.636 70.511 68.868 0.013 0.000 1.156 149 T HN 0.490 nan 8.240 nan 0.000 0.490 150 K N 1.211 121.694 120.400 0.140 0.000 2.507 150 K HA 0.628 4.950 4.320 0.002 0.000 0.251 150 K C -0.594 176.146 176.600 0.233 0.000 0.943 150 K CA -0.389 55.984 56.287 0.144 0.000 0.794 150 K CB 1.615 34.191 32.500 0.126 0.000 1.188 150 K HN 0.511 nan 8.250 nan 0.000 0.428 151 S N 2.898 118.720 115.700 0.203 0.000 2.562 151 S HA 0.338 4.809 4.470 0.002 0.000 0.281 151 S C -1.160 173.650 174.600 0.349 0.000 1.333 151 S CA -0.117 58.234 58.200 0.251 0.000 1.052 151 S CB 0.059 63.345 63.200 0.143 0.000 0.884 151 S HN 0.573 nan 8.310 nan 0.000 0.506 152 W N 2.055 123.456 121.300 0.169 0.000 3.274 152 W HA 0.623 5.284 4.660 0.002 0.000 0.327 152 W C -1.495 175.130 176.519 0.177 0.000 1.172 152 W CA -1.043 56.415 57.345 0.189 0.000 1.217 152 W CB 0.623 30.228 29.460 0.241 0.000 1.376 152 W HN 0.616 nan 8.180 nan 0.000 0.507 153 A N 6.590 129.328 122.820 -0.136 0.000 2.280 153 A HA 0.543 4.864 4.320 0.002 0.000 0.320 153 A C -1.024 176.255 177.584 -0.508 0.000 1.366 153 A CA -0.770 51.083 52.037 -0.306 0.000 0.938 153 A CB 0.291 19.236 19.000 -0.091 0.000 1.157 153 A HN 1.005 nan 8.150 nan 0.000 0.536 154 L N 2.327 123.069 121.223 -0.801 0.000 2.540 154 L HA 0.081 4.423 4.340 0.002 0.000 0.276 154 L C 0.225 176.913 176.870 -0.304 0.000 1.212 154 L CA 1.274 55.782 54.840 -0.554 0.000 0.893 154 L CB 0.191 41.969 42.059 -0.467 0.000 1.138 154 L HN 0.703 nan 8.230 nan 0.000 0.491 155 Q N 4.144 123.753 119.800 -0.319 0.000 2.425 155 Q HA 0.241 4.582 4.340 0.002 0.000 0.254 155 Q C -0.631 175.241 176.000 -0.214 0.000 1.032 155 Q CA -0.718 54.819 55.803 -0.444 0.000 0.798 155 Q CB 0.858 29.042 28.738 -0.924 0.000 1.210 155 Q HN 0.676 nan 8.270 nan 0.000 0.491 156 N N 1.070 119.679 118.700 -0.152 0.000 2.412 156 N HA -0.017 4.725 4.740 0.002 0.000 0.258 156 N C 1.022 176.493 175.510 -0.065 0.000 1.236 156 N CA 1.961 54.963 53.050 -0.079 0.000 0.882 156 N CB 0.560 38.989 38.487 -0.097 0.000 1.066 156 N HN 0.837 nan 8.380 nan 0.000 0.465 157 G N 2.237 111.022 108.800 -0.025 0.000 2.184 157 G HA2 -0.286 3.675 3.960 0.002 0.000 0.264 157 G HA3 -0.286 3.675 3.960 0.002 0.000 0.264 157 G C 0.022 174.908 174.900 -0.024 0.000 0.975 157 G CA 0.523 45.610 45.100 -0.022 0.000 0.642 157 G HN 0.637 nan 8.290 nan 0.000 0.536 158 K N 0.807 121.192 120.400 -0.024 0.000 2.110 158 K HA 0.436 4.758 4.320 0.002 0.000 0.263 158 K C 0.145 176.777 176.600 0.053 0.000 0.975 158 K CA -0.599 55.691 56.287 0.004 0.000 0.895 158 K CB 1.207 33.670 32.500 -0.061 0.000 1.060 158 K HN 0.355 nan 8.250 nan 0.000 0.448 159 E N 0.951 121.166 120.200 0.025 0.000 2.344 159 E HA 0.174 4.526 4.350 0.002 0.000 0.270 159 E C -0.800 175.740 176.600 -0.100 0.000 1.021 159 E CA -0.284 56.078 56.400 -0.063 0.000 0.887 159 E CB 1.036 30.713 29.700 -0.039 0.000 0.997 159 E HN 0.494 nan 8.360 nan 0.000 0.429 160 A N 3.952 126.521 122.820 -0.418 0.000 2.365 160 A HA 0.476 4.798 4.320 0.002 0.000 0.318 160 A C -0.806 176.513 177.584 -0.442 0.000 1.091 160 A CA -0.839 50.808 52.037 -0.651 0.000 0.763 160 A CB 0.875 19.191 19.000 -1.141 0.000 1.248 160 A HN 0.722 nan 8.150 nan 0.000 0.442 161 N N 0.134 118.630 118.700 -0.341 0.000 2.392 161 N HA 0.521 5.263 4.740 0.002 0.000 0.283 161 N C -0.890 174.432 175.510 -0.312 0.000 1.003 161 N CA -0.513 52.385 53.050 -0.254 0.000 0.892 161 N CB 2.503 40.888 38.487 -0.170 0.000 1.193 161 N HN 0.594 nan 8.380 nan 0.000 0.487 162 V N 1.569 121.207 119.914 -0.460 0.000 2.823 162 V HA 0.713 4.834 4.120 0.002 0.000 0.312 162 V C -1.175 174.605 176.094 -0.525 0.000 1.072 162 V CA -0.498 61.507 62.300 -0.490 0.000 0.937 162 V CB 1.846 33.353 31.823 -0.527 0.000 1.013 162 V HN 0.314 nan 8.190 nan 0.000 0.430 163 V N 6.806 126.544 119.914 -0.292 0.000 2.487 163 V HA 0.589 4.710 4.120 0.002 0.000 0.298 163 V C -0.272 175.750 176.094 -0.121 0.000 1.028 163 V CA -0.367 61.814 62.300 -0.198 0.000 0.860 163 V CB 1.526 33.275 31.823 -0.123 0.000 0.991 163 V HN 0.819 nan 8.190 nan 0.000 0.427 164 I N 3.743 124.263 120.570 -0.084 0.000 2.465 164 I HA 0.840 5.011 4.170 0.002 0.000 0.291 164 I C 0.032 176.156 176.117 0.012 0.000 1.014 164 I CA -0.511 60.796 61.300 0.012 0.000 1.093 164 I CB 2.028 40.079 38.000 0.084 0.000 1.267 164 I HN 0.725 nan 8.210 nan 0.000 0.431 165 A N 5.812 128.608 122.820 -0.039 0.000 2.475 165 A HA 0.816 5.138 4.320 0.002 0.000 0.301 165 A C -1.703 175.728 177.584 -0.255 0.000 1.059 165 A CA -0.404 51.547 52.037 -0.143 0.000 0.710 165 A CB 1.684 20.622 19.000 -0.102 0.000 1.288 165 A HN 0.550 nan 8.150 nan 0.000 0.408 166 F N 1.539 121.047 119.950 -0.737 0.000 2.540 166 F HA 0.683 5.211 4.527 0.002 0.000 0.317 166 F C -0.528 175.055 175.800 -0.362 0.000 1.104 166 F CA -0.911 56.702 58.000 -0.645 0.000 0.913 166 F CB 2.013 40.355 39.000 -1.096 0.000 1.170 166 F HN 0.576 nan 8.300 nan 0.000 0.450 167 N N 3.897 122.029 118.700 -0.947 0.000 2.483 167 N HA 0.522 5.264 4.740 0.002 0.000 0.267 167 N C 0.197 175.147 175.510 -0.933 0.000 0.998 167 N CA 0.102 52.746 53.050 -0.677 0.000 0.918 167 N CB 1.897 40.152 38.487 -0.387 0.000 1.215 167 N HN 0.728 nan 8.380 nan 0.000 0.500 168 A N 3.559 126.015 122.820 -0.607 0.000 1.908 168 A HA -0.066 4.255 4.320 0.002 0.000 0.218 168 A C 2.107 179.550 177.584 -0.236 0.000 1.181 168 A CA 1.900 53.722 52.037 -0.357 0.000 0.627 168 A CB -1.113 17.874 19.000 -0.021 0.000 0.818 168 A HN 0.774 nan 8.150 nan 0.000 0.445 169 A N -0.614 122.094 122.820 -0.187 0.000 1.978 169 A HA -0.105 4.216 4.320 0.002 0.000 0.220 169 A C 2.200 179.707 177.584 -0.130 0.000 1.170 169 A CA 2.509 54.473 52.037 -0.121 0.000 0.636 169 A CB -0.929 18.011 19.000 -0.099 0.000 0.810 169 A HN 0.876 nan 8.150 nan 0.000 0.448 170 T N -5.047 109.392 114.554 -0.192 0.000 3.044 170 T HA 0.201 4.553 4.350 0.002 0.000 0.260 170 T C 0.418 175.022 174.700 -0.160 0.000 1.019 170 T CA 0.435 62.445 62.100 -0.150 0.000 0.921 170 T CB -0.582 68.203 68.868 -0.139 0.000 1.053 170 T HN 0.537 nan 8.240 nan 0.000 0.533 171 N N 0.681 119.224 118.700 -0.262 0.000 2.696 171 N HA -0.133 4.609 4.740 0.002 0.000 0.249 171 N C -0.654 174.786 175.510 -0.118 0.000 1.090 171 N CA 0.434 53.358 53.050 -0.210 0.000 0.716 171 N CB -1.457 37.068 38.487 0.063 0.000 1.020 171 N HN 0.425 nan 8.380 nan 0.000 0.548 172 V N 0.651 120.423 119.914 -0.236 0.000 2.509 172 V HA 0.432 4.554 4.120 0.002 0.000 0.284 172 V C 0.311 176.377 176.094 -0.048 0.000 1.047 172 V CA -0.669 61.578 62.300 -0.088 0.000 0.952 172 V CB 1.585 33.353 31.823 -0.092 0.000 0.988 172 V HN 0.138 nan 8.190 nan 0.000 0.469 173 L N 4.809 126.094 121.223 0.104 0.000 2.307 173 L HA 0.744 5.085 4.340 0.002 0.000 0.284 173 L C 0.023 176.927 176.870 0.057 0.000 1.023 173 L CA 0.608 55.540 54.840 0.153 0.000 0.810 173 L CB 1.858 44.048 42.059 0.218 0.000 1.231 173 L HN 0.788 nan 8.230 nan 0.000 0.423 174 T N 4.213 118.780 114.554 0.021 0.000 2.861 174 T HA 0.712 5.063 4.350 0.002 0.000 0.287 174 T C -0.998 173.714 174.700 0.019 0.000 1.003 174 T CA -0.455 61.650 62.100 0.009 0.000 0.977 174 T CB 1.731 70.586 68.868 -0.022 0.000 0.996 174 T HN 0.334 nan 8.240 nan 0.000 0.448 175 V N 2.131 122.060 119.914 0.026 0.000 2.656 175 V HA 0.838 4.960 4.120 0.002 0.000 0.307 175 V C -0.289 175.815 176.094 0.017 0.000 1.051 175 V CA -0.723 61.599 62.300 0.036 0.000 0.893 175 V CB 2.013 33.862 31.823 0.044 0.000 0.999 175 V HN 0.899 nan 8.190 nan 0.000 0.426 176 S N 4.491 120.192 115.700 0.002 0.000 2.548 176 S HA 0.763 5.234 4.470 0.002 0.000 0.276 176 S C -1.756 172.819 174.600 -0.042 0.000 1.129 176 S CA -0.492 57.697 58.200 -0.018 0.000 0.931 176 S CB 1.568 64.744 63.200 -0.040 0.000 1.068 176 S HN 0.715 nan 8.310 nan 0.000 0.480 177 L N 5.145 126.338 121.223 -0.049 0.000 2.381 177 L HA 0.851 5.193 4.340 0.002 0.000 0.274 177 L C -0.652 176.124 176.870 -0.157 0.000 0.988 177 L CA 0.078 54.837 54.840 -0.136 0.000 0.824 177 L CB 1.149 43.124 42.059 -0.139 0.000 1.263 177 L HN 0.916 nan 8.230 nan 0.000 0.410 178 T N 1.562 115.987 114.554 -0.214 0.000 2.861 178 T HA 0.628 4.979 4.350 0.002 0.000 0.287 178 T C -0.739 173.831 174.700 -0.217 0.000 1.003 178 T CA -0.454 61.562 62.100 -0.140 0.000 0.977 178 T CB 1.096 69.925 68.868 -0.064 0.000 0.996 178 T HN 0.383 nan 8.240 nan 0.000 0.448 179 Y N 2.828 123.128 120.300 0.001 0.000 2.352 179 Y HA 0.547 5.098 4.550 0.001 0.000 0.326 179 Y C -1.065 174.825 175.900 -0.017 0.000 1.166 179 Y CA -1.761 56.329 58.100 -0.017 0.000 1.182 179 Y CB 0.535 39.001 38.460 0.009 0.000 1.216 179 Y HN 0.644 nan 8.280 nan 0.000 0.474 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.143 63.100 0.071 0.000 0.800 180 P CB 0.000 31.726 31.700 0.044 0.000 0.726