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 1yjd_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGPEL VKPGTSVRIS cEASGYTFTS YYIHWVKQRP GQGLEWIGCI DATA SEQUENCE YPGNVNTNYN EKFKDKATLI VDTSSNTAYM QLSRMTSEDS AVYFcTRSHY DATA SEQUENCE GLDWNFDVWG AGTTVTVSSA KTTPPSVYPL APGSAAQTNS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIV 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.145 176.094 0.085 0.000 1.182 2 V CA 0.000 62.371 62.300 0.119 0.000 1.235 2 V CB 0.000 31.836 31.823 0.022 0.000 1.184 3 Q N 2.314 122.173 119.800 0.098 0.000 2.204 3 Q HA 0.758 5.098 4.340 0.000 0.000 0.254 3 Q C -1.734 174.319 176.000 0.088 0.000 0.981 3 Q CA -0.933 54.913 55.803 0.070 0.000 0.897 3 Q CB 2.312 31.078 28.738 0.045 0.000 1.273 3 Q HN 0.773 nan 8.270 nan 0.000 0.464 4 L N 3.133 124.397 121.223 0.067 0.000 2.492 4 L HA 0.293 4.633 4.340 0.000 0.000 0.258 4 L C -0.727 176.170 176.870 0.045 0.000 1.028 4 L CA 0.087 54.961 54.840 0.057 0.000 0.900 4 L CB 1.445 43.528 42.059 0.041 0.000 1.191 4 L HN 0.600 nan 8.230 nan 0.000 0.459 5 Q N 2.350 122.166 119.800 0.026 0.000 2.304 5 Q HA 0.277 4.617 4.340 0.000 0.000 0.260 5 Q C -0.740 175.280 176.000 0.034 0.000 0.965 5 Q CA 0.078 55.896 55.803 0.025 0.000 0.898 5 Q CB 1.471 30.212 28.738 0.005 0.000 1.196 5 Q HN 0.564 nan 8.270 nan 0.000 0.402 6 Q N 0.682 120.514 119.800 0.054 0.000 2.348 6 Q HA 0.356 4.696 4.340 0.000 0.000 0.271 6 Q C -0.816 175.221 176.000 0.063 0.000 1.067 6 Q CA -0.469 55.384 55.803 0.083 0.000 0.839 6 Q CB 1.971 30.775 28.738 0.111 0.000 1.354 6 Q HN 0.599 nan 8.270 nan 0.000 0.447 7 S N 0.194 115.939 115.700 0.076 0.000 2.576 7 S HA 0.228 4.698 4.470 0.000 0.000 0.272 7 S C 0.177 174.791 174.600 0.024 0.000 1.352 7 S CA -0.125 58.102 58.200 0.045 0.000 1.021 7 S CB 0.541 63.769 63.200 0.046 0.000 0.887 7 S HN 0.709 nan 8.310 nan 0.000 0.542 8 G N 2.002 110.805 108.800 0.004 0.000 2.606 8 G HA2 0.382 4.342 3.960 0.000 0.000 0.252 8 G HA3 0.382 4.342 3.960 0.000 0.000 0.252 8 G C -2.557 172.330 174.900 -0.021 0.000 1.206 8 G CA -1.151 43.941 45.100 -0.014 0.000 0.861 8 G HN 0.448 nan 8.290 nan 0.000 0.561 9 P HA 0.100 nan 4.420 nan 0.000 0.268 9 P C -0.615 176.658 177.300 -0.044 0.000 1.208 9 P CA 0.446 63.523 63.100 -0.039 0.000 0.777 9 P CB 0.820 32.486 31.700 -0.057 0.000 0.875 10 E N 1.071 121.249 120.200 -0.037 0.000 2.356 10 E HA 0.451 4.801 4.350 0.000 0.000 0.275 10 E C -0.932 175.651 176.600 -0.029 0.000 0.904 10 E CA -0.992 55.386 56.400 -0.037 0.000 0.757 10 E CB 2.250 31.929 29.700 -0.035 0.000 1.232 10 E HN 0.360 nan 8.360 nan 0.000 0.442 11 L N 2.149 123.356 121.223 -0.026 0.000 2.307 11 L HA 0.533 4.873 4.340 0.000 0.000 0.284 11 L C -0.978 175.904 176.870 0.021 0.000 1.023 11 L CA -0.928 53.911 54.840 -0.001 0.000 0.810 11 L CB 1.660 43.717 42.059 -0.003 0.000 1.231 11 L HN 0.352 nan 8.230 nan 0.000 0.423 12 V N 5.806 125.744 119.914 0.040 0.000 2.588 12 V HA 0.382 4.503 4.120 0.000 0.000 0.304 12 V C -0.425 175.701 176.094 0.053 0.000 1.042 12 V CA -0.756 61.563 62.300 0.033 0.000 0.877 12 V CB 2.162 33.994 31.823 0.014 0.000 0.996 12 V HN 0.737 nan 8.190 nan 0.000 0.425 13 K N 6.748 127.175 120.400 0.044 0.000 2.297 13 K HA 0.383 4.703 4.320 0.000 0.000 0.286 13 K C -2.489 174.132 176.600 0.036 0.000 1.053 13 K CA -1.676 54.639 56.287 0.047 0.000 0.940 13 K CB 1.135 33.658 32.500 0.038 0.000 1.019 13 K HN 0.483 nan 8.250 nan 0.000 0.475 14 P HA -0.139 nan 4.420 nan 0.000 0.251 14 P C 0.336 177.650 177.300 0.023 0.000 1.154 14 P CA 1.040 64.161 63.100 0.035 0.000 0.805 14 P CB 0.211 31.932 31.700 0.035 0.000 0.759 15 G N 1.865 110.677 108.800 0.019 0.000 2.905 15 G HA2 -0.162 3.798 3.960 0.000 0.000 0.196 15 G HA3 -0.162 3.798 3.960 0.000 0.000 0.196 15 G C 0.432 175.334 174.900 0.004 0.000 1.044 15 G CA 0.140 45.247 45.100 0.011 0.000 0.778 15 G HN 0.658 nan 8.290 nan 0.000 0.474 16 T N -0.065 114.490 114.554 0.002 0.000 2.732 16 T HA 0.629 4.979 4.350 0.000 0.000 0.287 16 T C 0.205 174.894 174.700 -0.019 0.000 0.993 16 T CA 0.656 62.751 62.100 -0.008 0.000 0.966 16 T CB 1.620 70.484 68.868 -0.008 0.000 1.047 16 T HN 0.768 nan 8.240 nan 0.000 0.527 17 S N 0.008 115.689 115.700 -0.032 0.000 2.561 17 S HA 0.604 5.075 4.470 0.000 0.000 0.303 17 S C -0.827 173.733 174.600 -0.067 0.000 1.110 17 S CA -0.838 57.331 58.200 -0.051 0.000 1.034 17 S CB 1.512 64.681 63.200 -0.052 0.000 1.010 17 S HN 0.841 nan 8.310 nan 0.000 0.482 18 V N 3.397 123.256 119.914 -0.091 0.000 2.769 18 V HA 0.725 4.845 4.120 0.000 0.000 0.312 18 V C -0.587 175.420 176.094 -0.146 0.000 1.058 18 V CA -1.105 61.133 62.300 -0.104 0.000 0.952 18 V CB 1.764 33.527 31.823 -0.100 0.000 1.019 18 V HN 0.914 nan 8.190 nan 0.000 0.445 19 R N 7.086 127.508 120.500 -0.130 0.000 2.352 19 R HA 0.486 4.826 4.340 0.000 0.000 0.304 19 R C -0.313 175.928 176.300 -0.097 0.000 1.104 19 R CA -0.587 55.428 56.100 -0.142 0.000 0.991 19 R CB 0.808 31.036 30.300 -0.120 0.000 1.140 19 R HN 0.879 nan 8.270 nan 0.000 0.540 20 I N 0.594 121.054 120.570 -0.184 0.000 3.079 20 I HA 0.399 4.570 4.170 0.000 0.000 0.295 20 I C 0.104 176.229 176.117 0.014 0.000 1.094 20 I CA -0.590 60.644 61.300 -0.110 0.000 1.295 20 I CB 1.315 39.194 38.000 -0.202 0.000 1.443 20 I HN 0.617 nan 8.210 nan 0.000 0.607 21 S N 2.140 117.909 115.700 0.114 0.000 2.745 21 S HA 0.721 5.191 4.470 0.000 0.000 0.306 21 S C -0.851 173.879 174.600 0.218 0.000 1.137 21 S CA -0.702 57.568 58.200 0.118 0.000 0.900 21 S CB 1.700 64.926 63.200 0.042 0.000 1.176 21 S HN 1.089 nan 8.310 nan 0.000 0.520 22 c N 1.867 120.514 118.600 0.077 0.000 3.080 22 c HA 0.493 5.063 4.570 0.000 0.000 0.388 22 c C -1.580 172.475 174.090 -0.057 0.000 1.079 22 c CA -0.263 56.102 56.329 0.061 0.000 1.289 22 c CB -0.538 42.007 42.510 0.058 0.000 1.702 22 c HN 1.066 nan 8.230 nan 0.000 0.516 23 E N 4.459 124.609 120.200 -0.083 0.000 2.156 23 E HA 0.702 5.052 4.350 0.000 0.000 0.279 23 E C 0.087 176.627 176.600 -0.100 0.000 0.965 23 E CA -0.433 55.877 56.400 -0.151 0.000 0.789 23 E CB 1.672 31.270 29.700 -0.169 0.000 1.098 23 E HN 0.855 nan 8.360 nan 0.000 0.397 24 A N 3.154 125.896 122.820 -0.131 0.000 2.332 24 A HA 0.620 4.940 4.320 0.000 0.000 0.258 24 A C -0.192 177.283 177.584 -0.182 0.000 1.087 24 A CA -0.265 51.739 52.037 -0.055 0.000 0.802 24 A CB 0.470 19.493 19.000 0.039 0.000 1.042 24 A HN 0.910 nan 8.150 nan 0.000 0.489 25 S N -0.811 114.819 115.700 -0.117 0.000 2.561 25 S HA 0.557 5.027 4.470 0.000 0.000 0.292 25 S C -0.052 174.545 174.600 -0.005 0.000 1.107 25 S CA 0.090 58.222 58.200 -0.114 0.000 0.969 25 S CB 0.591 63.747 63.200 -0.073 0.000 1.150 25 S HN 2.628 nan 8.310 nan 0.000 0.451 26 G N 1.060 109.847 108.800 -0.022 0.000 2.198 26 G HA2 0.097 4.057 3.960 0.000 0.000 0.156 26 G HA3 0.097 4.057 3.960 0.000 0.000 0.156 26 G C -0.429 174.580 174.900 0.182 0.000 1.012 26 G CA 0.519 45.668 45.100 0.082 0.000 0.692 26 G HN 2.096 nan 8.290 nan 0.000 0.492 27 Y N -1.882 118.429 120.300 0.018 0.000 2.788 27 Y HA 0.721 5.271 4.550 0.000 0.000 0.335 27 Y C -0.251 175.721 175.900 0.120 0.000 1.287 27 Y CA -0.803 57.329 58.100 0.054 0.000 1.068 27 Y CB 0.325 38.781 38.460 -0.007 0.000 1.340 27 Y HN 0.076 nan 8.280 nan 0.000 0.449 28 T N 3.246 117.998 114.554 0.329 0.000 2.738 28 T HA 0.105 4.456 4.350 0.000 0.000 0.294 28 T C 0.416 175.296 174.700 0.300 0.000 0.914 28 T CA -0.122 62.110 62.100 0.220 0.000 1.052 28 T CB -0.141 68.864 68.868 0.228 0.000 0.897 28 T HN 0.597 nan 8.240 nan 0.000 0.522 29 F N 3.954 123.811 119.950 -0.157 0.000 2.120 29 F HA -0.166 4.361 4.527 0.000 0.000 0.300 29 F C 2.420 178.273 175.800 0.088 0.000 1.095 29 F CA 1.831 59.766 58.000 -0.109 0.000 1.249 29 F CB -0.480 38.398 39.000 -0.203 0.000 0.995 29 F HN 0.551 nan 8.300 nan 0.000 0.480 30 T N -3.224 111.341 114.554 0.019 0.000 3.434 30 T HA 0.140 4.490 4.350 0.000 0.000 0.249 30 T C 1.022 175.715 174.700 -0.013 0.000 1.050 30 T CA 0.542 62.544 62.100 -0.163 0.000 0.952 30 T CB -0.319 68.458 68.868 -0.152 0.000 1.046 30 T HN 0.137 nan 8.240 nan 0.000 0.590 31 S N 0.111 115.896 115.700 0.140 0.000 2.846 31 S HA 0.425 4.895 4.470 0.000 0.000 0.249 31 S C -1.175 173.331 174.600 -0.157 0.000 1.028 31 S CA -0.610 57.617 58.200 0.045 0.000 1.043 31 S CB 0.195 63.404 63.200 0.016 0.000 0.990 31 S HN 0.647 nan 8.310 nan 0.000 0.564 32 Y N -0.394 120.016 120.300 0.184 0.000 2.581 32 Y HA 0.447 4.997 4.550 0.000 0.000 0.337 32 Y C -0.875 175.080 175.900 0.091 0.000 1.108 32 Y CA -1.340 56.847 58.100 0.146 0.000 1.033 32 Y CB 0.895 39.442 38.460 0.145 0.000 1.318 32 Y HN 0.028 nan 8.280 nan 0.000 0.459 33 Y N 2.367 122.859 120.300 0.320 0.000 2.301 33 Y HA 0.417 4.967 4.550 0.000 0.000 0.328 33 Y C 0.025 175.940 175.900 0.026 0.000 1.242 33 Y CA -0.465 57.724 58.100 0.149 0.000 1.323 33 Y CB 0.711 39.215 38.460 0.073 0.000 1.266 33 Y HN 0.237 nan 8.280 nan 0.000 0.527 34 I N 3.664 124.249 120.570 0.026 0.000 2.382 34 I HA 0.180 4.350 4.170 0.000 0.000 0.285 34 I C -0.362 175.572 176.117 -0.306 0.000 1.007 34 I CA -0.556 60.668 61.300 -0.126 0.000 1.142 34 I CB 0.443 38.378 38.000 -0.108 0.000 1.289 34 I HN 0.620 nan 8.210 nan 0.000 0.453 35 H N 4.570 123.383 119.070 -0.428 0.000 2.463 35 H HA 0.280 4.836 4.556 0.000 0.000 0.332 35 H C -1.216 173.725 175.328 -0.645 0.000 1.127 35 H CA -0.373 55.391 56.048 -0.474 0.000 1.238 35 H CB 1.790 31.156 29.762 -0.660 0.000 1.478 35 H HN 0.473 nan 8.280 nan 0.000 0.499 36 W N 2.211 123.338 121.300 -0.288 0.000 2.529 36 W HA 0.401 5.061 4.660 0.000 0.000 0.321 36 W C -0.449 175.931 176.519 -0.232 0.000 1.047 36 W CA -0.723 56.493 57.345 -0.214 0.000 1.216 36 W CB 1.742 31.076 29.460 -0.210 0.000 1.357 36 W HN 0.344 nan 8.180 nan 0.000 0.489 37 V N 2.260 122.298 119.914 0.208 0.000 2.760 37 V HA 0.679 4.799 4.120 0.000 0.000 0.309 37 V C -0.908 175.335 176.094 0.248 0.000 1.077 37 V CA -1.397 61.019 62.300 0.193 0.000 0.910 37 V CB 1.651 33.657 31.823 0.306 0.000 1.008 37 V HN 0.572 nan 8.190 nan 0.000 0.424 38 K N 3.885 124.317 120.400 0.054 0.000 2.182 38 K HA 0.695 5.015 4.320 0.000 0.000 0.262 38 K C -0.766 175.831 176.600 -0.004 0.000 0.957 38 K CA -0.617 55.561 56.287 -0.182 0.000 0.842 38 K CB 2.145 34.325 32.500 -0.534 0.000 1.099 38 K HN 0.881 nan 8.250 nan 0.000 0.438 39 Q N 3.579 123.374 119.800 -0.007 0.000 2.363 39 Q HA 0.264 4.604 4.340 0.000 0.000 0.265 39 Q C -1.179 174.831 176.000 0.018 0.000 1.032 39 Q CA -0.726 55.134 55.803 0.094 0.000 0.746 39 Q CB 1.247 30.139 28.738 0.258 0.000 1.237 39 Q HN 0.622 nan 8.270 nan 0.000 0.475 40 R N 3.850 124.367 120.500 0.029 0.000 2.490 40 R HA 0.252 4.592 4.340 0.000 0.000 0.280 40 R C -2.300 174.031 176.300 0.052 0.000 1.077 40 R CA -1.589 54.529 56.100 0.030 0.000 1.065 40 R CB 0.349 30.680 30.300 0.052 0.000 1.003 40 R HN 0.456 nan 8.270 nan 0.000 0.470 41 P HA -0.118 nan 4.420 nan 0.000 0.253 41 P C 0.482 177.819 177.300 0.062 0.000 1.159 41 P CA 1.486 64.623 63.100 0.062 0.000 0.779 41 P CB 0.370 32.112 31.700 0.070 0.000 0.745 42 G N 1.831 110.667 108.800 0.060 0.000 2.253 42 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 42 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 42 G C 0.273 175.205 174.900 0.052 0.000 0.998 42 G CA 0.036 45.168 45.100 0.054 0.000 0.621 42 G HN 0.631 nan 8.290 nan 0.000 0.524 43 Q N 0.531 120.367 119.800 0.059 0.000 2.180 43 Q HA 0.589 4.929 4.340 0.000 0.000 0.241 43 Q C 1.140 177.181 176.000 0.068 0.000 0.970 43 Q CA -0.036 55.804 55.803 0.062 0.000 0.919 43 Q CB 1.026 29.805 28.738 0.069 0.000 1.222 43 Q HN 0.466 nan 8.270 nan 0.000 0.482 44 G N 0.427 109.270 108.800 0.071 0.000 2.553 44 G HA2 0.386 4.346 3.960 0.000 0.000 0.278 44 G HA3 0.386 4.346 3.960 0.000 0.000 0.278 44 G C -0.471 174.494 174.900 0.109 0.000 1.349 44 G CA -0.604 44.542 45.100 0.076 0.000 1.037 44 G HN 0.649 nan 8.290 nan 0.000 0.508 45 L N -2.043 119.258 121.223 0.129 0.000 2.331 45 L HA 0.857 5.197 4.340 0.000 0.000 0.275 45 L C -0.389 176.620 176.870 0.232 0.000 1.022 45 L CA -0.971 53.983 54.840 0.189 0.000 0.812 45 L CB 2.009 44.201 42.059 0.222 0.000 1.257 45 L HN 0.727 nan 8.230 nan 0.000 0.435 46 E N 1.818 122.175 120.200 0.261 0.000 2.266 46 E HA 0.235 4.585 4.350 0.000 0.000 0.268 46 E C -1.801 175.014 176.600 0.357 0.000 0.879 46 E CA -0.834 55.764 56.400 0.331 0.000 0.762 46 E CB 1.849 31.767 29.700 0.363 0.000 1.199 46 E HN 0.769 nan 8.360 nan 0.000 0.422 47 W N 5.088 126.527 121.300 0.232 0.000 2.446 47 W HA 0.237 4.897 4.660 0.000 0.000 0.316 47 W C 0.001 176.609 176.519 0.149 0.000 1.376 47 W CA -0.199 57.263 57.345 0.196 0.000 1.300 47 W CB 0.390 29.992 29.460 0.237 0.000 1.351 47 W HN 0.687 nan 8.180 nan 0.000 0.530 48 I N 4.507 124.765 120.570 -0.520 0.000 2.185 48 I HA 0.227 4.397 4.170 0.000 0.000 0.235 48 I C 1.548 177.093 176.117 -0.952 0.000 1.069 48 I CA 1.260 62.089 61.300 -0.785 0.000 1.354 48 I CB -0.583 37.037 38.000 -0.633 0.000 1.093 48 I HN 0.518 nan 8.210 nan 0.000 0.411 49 G N -1.105 106.965 108.800 -1.217 0.000 2.506 49 G HA2 0.472 4.432 3.960 0.000 0.000 0.292 49 G HA3 0.472 4.432 3.960 0.000 0.000 0.292 49 G C -1.856 172.584 174.900 -0.766 0.000 1.425 49 G CA -0.203 44.140 45.100 -1.262 0.000 0.788 49 G HN 0.448 nan 8.290 nan 0.000 0.490 50 C N -0.906 118.122 119.300 -0.453 0.000 3.080 50 C HA 0.943 5.403 4.460 0.000 0.000 0.307 50 C C -0.707 174.163 174.990 -0.200 0.000 1.311 50 C CA -1.023 57.791 59.018 -0.340 0.000 1.533 50 C CB 0.942 28.346 27.740 -0.561 0.000 1.970 50 C HN 1.174 nan 8.230 nan 0.000 0.467 51 I N 1.016 121.534 120.570 -0.087 0.000 2.722 51 I HA 0.539 4.710 4.170 0.000 0.000 0.295 51 I C -2.069 174.127 176.117 0.132 0.000 1.161 51 I CA -0.457 60.863 61.300 0.032 0.000 1.032 51 I CB 2.077 40.089 38.000 0.020 0.000 1.244 51 I HN 0.903 nan 8.210 nan 0.000 0.421 52 Y N 8.848 129.137 120.300 -0.018 0.000 2.478 52 Y HA 0.636 5.186 4.550 0.000 0.000 0.329 52 Y C -2.623 173.122 175.900 -0.257 0.000 0.967 52 Y CA -3.344 54.643 58.100 -0.189 0.000 1.255 52 Y CB 0.816 39.108 38.460 -0.279 0.000 1.103 52 Y HN 0.316 nan 8.280 nan 0.000 0.497 53 P HA 0.330 nan 4.420 nan 0.000 0.267 53 P C 0.419 177.071 177.300 -1.080 0.000 1.205 53 P CA 1.304 64.003 63.100 -0.669 0.000 0.765 53 P CB 1.161 32.383 31.700 -0.797 0.000 0.828 54 G N 3.627 111.991 108.800 -0.727 0.000 2.893 54 G HA2 -0.169 3.791 3.960 0.000 0.000 0.160 54 G HA3 -0.169 3.791 3.960 0.000 0.000 0.160 54 G C 0.499 175.154 174.900 -0.407 0.000 2.432 54 G CA 0.055 44.749 45.100 -0.677 0.000 1.388 54 G HN 0.550 nan 8.290 nan 0.000 0.415 55 N N 1.528 119.985 118.700 -0.405 0.000 2.270 55 N HA 0.273 5.013 4.740 0.000 0.000 0.198 55 N C 1.286 176.747 175.510 -0.083 0.000 1.117 55 N CA 0.762 53.731 53.050 -0.134 0.000 0.845 55 N CB 1.099 39.584 38.487 -0.004 0.000 0.980 55 N HN 1.441 nan 8.380 nan 0.000 0.486 56 V N -0.355 119.465 119.914 -0.156 0.000 3.292 56 V HA -0.321 3.799 4.120 0.000 0.000 0.184 56 V C -0.049 176.062 176.094 0.028 0.000 0.459 56 V CA 1.098 63.359 62.300 -0.065 0.000 1.088 56 V CB -1.843 29.965 31.823 -0.024 0.000 1.239 56 V HN 0.580 nan 8.190 nan 0.000 1.148 57 N N 0.713 119.459 118.700 0.077 0.000 2.479 57 N HA 0.429 5.169 4.740 0.000 0.000 0.257 57 N C -0.102 175.506 175.510 0.164 0.000 1.232 57 N CA 1.217 54.356 53.050 0.149 0.000 0.920 57 N CB 1.462 40.075 38.487 0.210 0.000 1.105 57 N HN 0.657 nan 8.380 nan 0.000 0.444 58 T N 1.614 116.267 114.554 0.166 0.000 2.896 58 T HA 0.487 4.837 4.350 0.000 0.000 0.297 58 T C -1.393 173.382 174.700 0.125 0.000 1.108 58 T CA -0.803 61.359 62.100 0.103 0.000 1.004 58 T CB 0.625 69.548 68.868 0.091 0.000 1.159 58 T HN 0.480 nan 8.240 nan 0.000 0.499 59 N N 2.004 120.685 118.700 -0.031 0.000 2.310 59 N HA 0.396 5.136 4.740 0.000 0.000 0.292 59 N C -1.823 173.637 175.510 -0.083 0.000 1.049 59 N CA -0.321 52.808 53.050 0.131 0.000 0.849 59 N CB 2.132 40.777 38.487 0.264 0.000 1.532 59 N HN 0.562 nan 8.380 nan 0.000 0.479 60 Y N 0.144 120.544 120.300 0.167 0.000 2.509 60 Y HA 0.318 4.868 4.550 0.000 0.000 0.341 60 Y C 0.538 176.578 175.900 0.235 0.000 1.038 60 Y CA -1.028 57.117 58.100 0.075 0.000 1.089 60 Y CB 1.409 39.915 38.460 0.075 0.000 1.241 60 Y HN 0.416 nan 8.280 nan 0.000 0.468 61 N N 1.265 120.181 118.700 0.360 0.000 2.479 61 N HA 0.043 4.784 4.740 0.000 0.000 0.285 61 N C 0.416 176.152 175.510 0.378 0.000 1.075 61 N CA -0.038 53.330 53.050 0.531 0.000 0.967 61 N CB 1.543 40.426 38.487 0.661 0.000 1.137 61 N HN 0.746 nan 8.380 nan 0.000 0.472 62 E N 1.925 122.282 120.200 0.261 0.000 2.463 62 E HA -0.072 4.278 4.350 0.000 0.000 0.201 62 E C 0.588 177.199 176.600 0.019 0.000 1.045 62 E CA 1.108 57.589 56.400 0.135 0.000 0.872 62 E CB 0.162 29.923 29.700 0.102 0.000 0.797 62 E HN 0.528 nan 8.360 nan 0.000 0.538 63 K N -1.247 119.105 120.400 -0.081 0.000 2.487 63 K HA 0.054 4.374 4.320 0.000 0.000 0.192 63 K C -0.266 175.839 176.600 -0.826 0.000 1.027 63 K CA 0.369 56.367 56.287 -0.482 0.000 1.054 63 K CB 0.322 32.408 32.500 -0.690 0.000 0.824 63 K HN 0.103 nan 8.250 nan 0.000 0.510 64 F N -0.795 119.215 119.950 0.100 0.000 2.802 64 F HA 0.169 4.696 4.527 0.000 0.000 0.346 64 F C 0.654 176.493 175.800 0.065 0.000 1.229 64 F CA -0.827 57.224 58.000 0.085 0.000 1.142 64 F CB 0.425 39.483 39.000 0.097 0.000 1.146 64 F HN -0.208 nan 8.300 nan 0.000 0.510 65 K N 0.067 120.547 120.400 0.132 0.000 2.044 65 K HA -0.192 4.128 4.320 0.000 0.000 0.210 65 K C 1.004 177.575 176.600 -0.048 0.000 1.049 65 K CA 2.284 58.587 56.287 0.027 0.000 0.927 65 K CB -0.652 31.849 32.500 0.001 0.000 0.713 65 K HN 0.200 nan 8.250 nan 0.000 0.443 66 D N 0.097 120.492 120.400 -0.007 0.000 2.144 66 D HA -0.010 4.630 4.640 0.000 0.000 0.207 66 D C 1.586 177.882 176.300 -0.007 0.000 0.970 66 D CA 1.077 55.062 54.000 -0.024 0.000 0.853 66 D CB 0.170 40.963 40.800 -0.012 0.000 1.007 66 D HN 0.236 nan 8.370 nan 0.000 0.469 67 K N 1.119 121.544 120.400 0.041 0.000 1.977 67 K HA -0.027 4.293 4.320 0.000 0.000 0.218 67 K C 0.938 177.552 176.600 0.023 0.000 1.051 67 K CA 1.023 57.335 56.287 0.041 0.000 0.953 67 K CB -0.462 32.097 32.500 0.099 0.000 0.727 67 K HN 0.046 nan 8.250 nan 0.000 0.445 68 A N 1.896 124.765 122.820 0.082 0.000 2.548 68 A HA 0.104 4.425 4.320 0.000 0.000 0.247 68 A C -0.371 177.303 177.584 0.150 0.000 1.067 68 A CA 0.474 52.563 52.037 0.086 0.000 0.757 68 A CB -0.033 19.069 19.000 0.169 0.000 0.996 68 A HN 0.297 nan 8.150 nan 0.000 0.504 69 T N 3.957 118.585 114.554 0.123 0.000 3.050 69 T HA 0.394 4.744 4.350 0.000 0.000 0.310 69 T C -0.495 174.304 174.700 0.165 0.000 0.978 69 T CA -0.208 61.994 62.100 0.169 0.000 1.013 69 T CB 0.503 69.386 68.868 0.026 0.000 1.000 69 T HN 0.507 nan 8.240 nan 0.000 0.447 70 L N 4.343 125.741 121.223 0.292 0.000 2.281 70 L HA 0.560 4.900 4.340 0.000 0.000 0.285 70 L C -0.728 176.226 176.870 0.140 0.000 1.074 70 L CA -0.457 54.451 54.840 0.113 0.000 0.817 70 L CB 0.561 42.594 42.059 -0.043 0.000 1.168 70 L HN 0.527 nan 8.230 nan 0.000 0.434 71 I N 3.911 124.571 120.570 0.150 0.000 2.740 71 I HA 0.544 4.714 4.170 0.000 0.000 0.303 71 I C -0.446 175.819 176.117 0.246 0.000 1.044 71 I CA -0.533 60.873 61.300 0.177 0.000 1.064 71 I CB 2.204 40.298 38.000 0.157 0.000 1.249 71 I HN 0.164 nan 8.210 nan 0.000 0.433 72 V N 3.275 123.321 119.914 0.220 0.000 2.962 72 V HA 0.558 4.678 4.120 0.000 0.000 0.313 72 V C -1.663 174.575 176.094 0.239 0.000 1.099 72 V CA -0.350 62.093 62.300 0.238 0.000 0.971 72 V CB 2.291 34.212 31.823 0.162 0.000 1.028 72 V HN 0.779 nan 8.190 nan 0.000 0.430 73 D N 2.597 123.130 120.400 0.222 0.000 2.378 73 D HA 0.226 4.866 4.640 0.000 0.000 0.265 73 D C 0.940 177.252 176.300 0.019 0.000 1.229 73 D CA -0.012 54.072 54.000 0.140 0.000 0.914 73 D CB 1.616 42.541 40.800 0.208 0.000 1.140 73 D HN 0.708 nan 8.370 nan 0.000 0.516 74 T N -0.644 113.956 114.554 0.077 0.000 3.025 74 T HA -0.134 4.216 4.350 0.000 0.000 0.270 74 T C 1.704 176.365 174.700 -0.065 0.000 1.126 74 T CA 0.931 63.066 62.100 0.058 0.000 1.105 74 T CB 0.295 69.209 68.868 0.077 0.000 0.884 74 T HN 0.223 nan 8.240 nan 0.000 0.522 75 S N 1.722 117.377 115.700 -0.074 0.000 2.356 75 S HA -0.023 4.447 4.470 0.000 0.000 0.219 75 S C 1.910 176.425 174.600 -0.142 0.000 1.036 75 S CA 0.745 58.895 58.200 -0.084 0.000 0.965 75 S CB -0.335 62.838 63.200 -0.044 0.000 0.864 75 S HN 0.509 nan 8.310 nan 0.000 0.471 76 S N 1.809 117.411 115.700 -0.164 0.000 2.634 76 S HA 0.287 4.757 4.470 0.000 0.000 0.221 76 S C 0.243 174.617 174.600 -0.377 0.000 0.952 76 S CA -0.133 57.947 58.200 -0.200 0.000 0.930 76 S CB -0.280 62.850 63.200 -0.117 0.000 0.780 76 S HN 0.595 nan 8.310 nan 0.000 0.498 77 N N 1.782 120.114 118.700 -0.614 0.000 2.708 77 N HA -0.123 4.617 4.740 0.000 0.000 0.249 77 N C -0.889 173.934 175.510 -1.144 0.000 1.097 77 N CA 1.091 53.357 53.050 -1.306 0.000 0.710 77 N CB -1.829 36.122 38.487 -0.893 0.000 1.032 77 N HN 0.449 nan 8.380 nan 0.000 0.551 78 T N -0.238 113.909 114.554 -0.679 0.000 2.829 78 T HA 0.724 5.074 4.350 0.000 0.000 0.282 78 T C 0.361 174.889 174.700 -0.287 0.000 0.990 78 T CA -0.267 61.550 62.100 -0.472 0.000 1.028 78 T CB 2.017 70.554 68.868 -0.553 0.000 0.951 78 T HN 0.308 nan 8.240 nan 0.000 0.460 79 A N 3.069 125.782 122.820 -0.178 0.000 2.304 79 A HA 0.718 5.038 4.320 0.000 0.000 0.314 79 A C -1.271 176.318 177.584 0.008 0.000 1.187 79 A CA -0.702 51.385 52.037 0.083 0.000 0.810 79 A CB 0.339 19.492 19.000 0.254 0.000 1.183 79 A HN 0.792 nan 8.150 nan 0.000 0.487 80 Y N 0.995 121.426 120.300 0.218 0.000 2.419 80 Y HA 0.647 5.197 4.550 0.000 0.000 0.328 80 Y C 0.253 176.094 175.900 -0.098 0.000 1.162 80 Y CA -0.778 57.365 58.100 0.072 0.000 1.174 80 Y CB 2.056 40.516 38.460 -0.000 0.000 1.228 80 Y HN 0.698 nan 8.280 nan 0.000 0.473 81 M N 2.942 122.381 119.600 -0.267 0.000 2.151 81 M HA 0.408 4.888 4.480 0.000 0.000 0.290 81 M C -1.653 174.387 176.300 -0.434 0.000 0.965 81 M CA -0.727 54.170 55.300 -0.671 0.000 0.930 81 M CB 1.670 33.212 32.600 -1.763 0.000 1.560 81 M HN 0.558 nan 8.290 nan 0.000 0.438 82 Q N 4.595 124.234 119.800 -0.269 0.000 2.314 82 Q HA 0.646 4.986 4.340 0.000 0.000 0.259 82 Q C -2.113 173.767 176.000 -0.200 0.000 0.951 82 Q CA -0.047 55.637 55.803 -0.199 0.000 0.909 82 Q CB 1.154 29.825 28.738 -0.112 0.000 1.236 82 Q HN 0.946 nan 8.270 nan 0.000 0.444 83 L N 3.627 124.719 121.223 -0.219 0.000 2.301 83 L HA 0.476 4.816 4.340 0.000 0.000 0.278 83 L C -0.312 176.496 176.870 -0.103 0.000 1.022 83 L CA -0.585 54.149 54.840 -0.177 0.000 0.854 83 L CB 1.390 43.281 42.059 -0.280 0.000 1.226 83 L HN 0.757 nan 8.230 nan 0.000 0.429 84 S N 3.328 118.992 115.700 -0.060 0.000 2.578 84 S HA 0.673 5.143 4.470 0.000 0.000 0.283 84 S C 0.107 174.698 174.600 -0.015 0.000 1.195 84 S CA -0.653 57.523 58.200 -0.040 0.000 1.050 84 S CB 1.180 64.358 63.200 -0.037 0.000 1.012 84 S HN 0.650 nan 8.310 nan 0.000 0.511 85 R N 0.936 121.429 120.500 -0.011 0.000 2.717 85 R HA -0.112 4.228 4.340 0.000 0.000 0.298 85 R C -0.613 175.697 176.300 0.017 0.000 0.971 85 R CA 0.850 56.952 56.100 0.003 0.000 0.773 85 R CB -1.656 28.647 30.300 0.005 0.000 2.073 85 R HN 0.762 nan 8.270 nan 0.000 0.494 86 M N 1.020 120.630 119.600 0.018 0.000 2.478 86 M HA 0.493 4.973 4.480 0.000 0.000 0.327 86 M C 0.449 176.777 176.300 0.046 0.000 1.187 86 M CA -0.330 54.992 55.300 0.036 0.000 1.022 86 M CB 2.190 34.807 32.600 0.027 0.000 1.629 86 M HN 0.360 nan 8.290 nan 0.000 0.461 87 T N -0.650 113.943 114.554 0.064 0.000 2.812 87 T HA 0.204 4.555 4.350 0.000 0.000 0.294 87 T C 0.654 175.401 174.700 0.079 0.000 1.159 87 T CA -0.721 61.417 62.100 0.062 0.000 1.008 87 T CB 1.671 70.572 68.868 0.055 0.000 1.289 87 T HN 0.621 nan 8.240 nan 0.000 0.514 88 S N 0.730 116.473 115.700 0.071 0.000 2.571 88 S HA -0.113 4.358 4.470 0.000 0.000 0.245 88 S C 1.533 176.185 174.600 0.087 0.000 0.976 88 S CA 1.306 59.554 58.200 0.079 0.000 0.954 88 S CB -0.401 62.838 63.200 0.065 0.000 0.756 88 S HN 0.786 nan 8.310 nan 0.000 0.535 89 E N 0.108 120.362 120.200 0.090 0.000 2.474 89 E HA 0.135 4.485 4.350 0.000 0.000 0.195 89 E C 0.372 177.057 176.600 0.141 0.000 1.039 89 E CA 0.184 56.644 56.400 0.101 0.000 0.881 89 E CB 0.082 29.834 29.700 0.086 0.000 0.970 89 E HN 0.138 nan 8.360 nan 0.000 0.486 90 D N 0.460 120.952 120.400 0.153 0.000 2.392 90 D HA 0.079 4.720 4.640 0.000 0.000 0.206 90 D C -0.187 176.262 176.300 0.247 0.000 1.046 90 D CA 0.189 54.323 54.000 0.223 0.000 0.865 90 D CB 0.379 41.283 40.800 0.174 0.000 0.969 90 D HN -0.043 nan 8.370 nan 0.000 0.509 91 S N 0.850 116.650 115.700 0.167 0.000 2.466 91 S HA 0.555 5.025 4.470 0.000 0.000 0.286 91 S C 0.104 174.768 174.600 0.106 0.000 1.221 91 S CA -0.199 58.091 58.200 0.149 0.000 1.091 91 S CB 0.533 63.807 63.200 0.125 0.000 0.956 91 S HN 0.312 nan 8.310 nan 0.000 0.501 92 A N 2.736 125.606 122.820 0.083 0.000 2.490 92 A HA 0.606 4.926 4.320 0.000 0.000 0.292 92 A C -0.974 176.554 177.584 -0.093 0.000 1.047 92 A CA -0.692 51.314 52.037 -0.052 0.000 0.632 92 A CB 0.558 19.445 19.000 -0.187 0.000 1.323 92 A HN 0.877 nan 8.150 nan 0.000 0.448 93 V N 0.818 120.647 119.914 -0.141 0.000 2.432 93 V HA 0.692 4.812 4.120 0.000 0.000 0.275 93 V C -1.369 174.568 176.094 -0.262 0.000 1.043 93 V CA -0.302 61.908 62.300 -0.151 0.000 0.925 93 V CB 0.412 32.117 31.823 -0.196 0.000 0.985 93 V HN 0.704 nan 8.190 nan 0.000 0.466 94 Y N 6.556 126.801 120.300 -0.092 0.000 2.326 94 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 94 Y C -0.031 175.897 175.900 0.046 0.000 1.023 94 Y CA -0.231 57.903 58.100 0.057 0.000 1.143 94 Y CB 1.373 39.884 38.460 0.085 0.000 1.183 94 Y HN 0.640 nan 8.280 nan 0.000 0.485 95 F N 1.698 121.888 119.950 0.400 0.000 2.440 95 F HA 0.562 5.089 4.527 0.000 0.000 0.328 95 F C 0.008 175.845 175.800 0.061 0.000 1.070 95 F CA -0.904 57.281 58.000 0.308 0.000 1.011 95 F CB 1.188 40.447 39.000 0.432 0.000 1.226 95 F HN 0.396 nan 8.300 nan 0.000 0.491 96 c N 1.697 120.336 118.600 0.066 0.000 2.455 96 c HA 0.846 5.416 4.570 0.000 0.000 0.320 96 c C -0.275 173.561 174.090 -0.424 0.000 1.226 96 c CA 0.007 55.981 56.329 -0.592 0.000 1.569 96 c CB 0.612 42.741 42.510 -0.635 0.000 2.200 96 c HN 0.921 nan 8.230 nan 0.000 0.491 97 T N 3.826 117.988 114.554 -0.654 0.000 2.739 97 T HA 0.683 5.033 4.350 0.000 0.000 0.303 97 T C -1.553 172.839 174.700 -0.512 0.000 1.389 97 T CA -0.531 61.155 62.100 -0.689 0.000 1.001 97 T CB 1.482 69.545 68.868 -1.342 0.000 1.436 97 T HN 1.033 nan 8.240 nan 0.000 0.500 98 R N 0.729 121.004 120.500 -0.375 0.000 2.888 98 R HA 0.871 5.211 4.340 0.000 0.000 0.264 98 R C -1.476 174.868 176.300 0.073 0.000 1.045 98 R CA -0.700 55.343 56.100 -0.095 0.000 0.962 98 R CB 1.602 31.815 30.300 -0.145 0.000 1.210 98 R HN 0.538 nan 8.270 nan 0.000 0.479 99 S N -0.703 115.232 115.700 0.391 0.000 2.546 99 S HA 0.249 4.719 4.470 0.000 0.000 0.274 99 S C -1.354 173.641 174.600 0.659 0.000 1.121 99 S CA -0.675 57.826 58.200 0.501 0.000 0.887 99 S CB 0.985 64.540 63.200 0.593 0.000 1.094 99 S HN 0.652 nan 8.310 nan 0.000 0.474 100 H N 3.013 122.282 119.070 0.332 0.000 2.803 100 H HA 0.109 4.666 4.556 0.000 0.000 0.330 100 H C 0.552 175.867 175.328 -0.022 0.000 1.057 100 H CA 0.050 56.112 56.048 0.023 0.000 1.458 100 H CB 0.464 30.124 29.762 -0.171 0.000 1.470 100 H HN 0.808 nan 8.280 nan 0.000 0.560 101 Y N 4.381 124.439 120.300 -0.403 0.000 2.145 101 Y HA -0.121 4.429 4.550 0.000 0.000 0.286 101 Y C 2.100 177.638 175.900 -0.603 0.000 1.145 101 Y CA 2.066 59.745 58.100 -0.701 0.000 1.148 101 Y CB -0.505 37.362 38.460 -0.989 0.000 0.981 101 Y HN 0.776 nan 8.280 nan 0.000 0.507 102 G N -0.073 108.143 108.800 -0.973 0.000 2.424 102 G HA2 -0.087 3.873 3.960 0.000 0.000 0.214 102 G HA3 -0.087 3.873 3.960 0.000 0.000 0.214 102 G C 0.257 174.698 174.900 -0.766 0.000 1.202 102 G CA 0.383 44.986 45.100 -0.829 0.000 0.793 102 G HN 0.156 nan 8.290 nan 0.000 0.534 103 L N 2.102 122.711 121.223 -1.023 0.000 2.422 103 L HA 0.304 4.644 4.340 0.000 0.000 0.256 103 L C -0.474 175.805 176.870 -0.985 0.000 1.202 103 L CA -1.045 53.102 54.840 -1.156 0.000 1.119 103 L CB 0.223 41.433 42.059 -1.416 0.000 1.383 103 L HN 0.100 nan 8.230 nan 0.000 0.411 104 D N 0.892 120.968 120.400 -0.541 0.000 2.551 104 D HA -0.000 4.640 4.640 0.000 0.000 0.223 104 D C 0.446 176.758 176.300 0.019 0.000 1.144 104 D CA 0.119 54.033 54.000 -0.144 0.000 1.025 104 D CB 0.243 41.024 40.800 -0.032 0.000 1.085 104 D HN 0.265 nan 8.370 nan 0.000 0.506 105 W N 2.055 123.355 121.300 0.000 0.000 2.792 105 W HA 0.186 4.846 4.660 0.000 0.000 0.262 105 W C 0.529 176.955 176.519 -0.155 0.000 1.212 105 W CA -0.160 57.143 57.345 -0.070 0.000 1.433 105 W CB -0.785 28.649 29.460 -0.043 0.000 1.004 105 W HN 0.405 nan 8.180 nan 0.000 0.608 106 N N -2.062 116.686 118.700 0.081 0.000 3.261 106 N HA 0.299 5.039 4.740 0.000 0.000 0.248 106 N C -1.783 173.725 175.510 -0.003 0.000 1.498 106 N CA -0.721 52.208 53.050 -0.202 0.000 0.884 106 N CB 0.781 39.202 38.487 -0.111 0.000 1.428 106 N HN -0.318 nan 8.380 nan 0.000 0.517 107 F N 1.014 120.912 119.950 -0.087 0.000 2.308 107 F HA 0.340 4.867 4.527 0.000 0.000 0.370 107 F C 0.121 175.902 175.800 -0.032 0.000 1.100 107 F CA -1.472 56.404 58.000 -0.207 0.000 1.108 107 F CB 0.649 39.344 39.000 -0.508 0.000 1.293 107 F HN 0.607 nan 8.300 nan 0.000 0.478 108 D N -0.120 120.355 120.400 0.126 0.000 2.366 108 D HA 0.099 4.739 4.640 0.000 0.000 0.205 108 D C 0.071 176.455 176.300 0.139 0.000 1.022 108 D CA 0.485 54.569 54.000 0.140 0.000 0.868 108 D CB 0.233 41.074 40.800 0.068 0.000 0.953 108 D HN 0.150 nan 8.370 nan 0.000 0.514 109 V N 0.996 120.920 119.914 0.016 0.000 2.407 109 V HA 0.392 4.512 4.120 0.000 0.000 0.291 109 V C -1.229 174.871 176.094 0.009 0.000 1.018 109 V CA -0.966 61.352 62.300 0.029 0.000 0.842 109 V CB 1.048 32.797 31.823 -0.124 0.000 0.996 109 V HN 0.030 nan 8.190 nan 0.000 0.426 110 W N 2.180 123.460 121.300 -0.033 0.000 2.639 110 W HA 0.760 5.420 4.660 0.000 0.000 0.347 110 W C 0.784 177.331 176.519 0.047 0.000 1.067 110 W CA -0.455 56.883 57.345 -0.011 0.000 1.218 110 W CB 1.537 30.964 29.460 -0.056 0.000 1.393 110 W HN 0.741 nan 8.180 nan 0.000 0.557 111 G N 0.278 109.273 108.800 0.324 0.000 2.616 111 G HA2 0.443 4.403 3.960 0.000 0.000 0.268 111 G HA3 0.443 4.403 3.960 0.000 0.000 0.268 111 G C 0.423 175.557 174.900 0.390 0.000 1.213 111 G CA -0.141 45.109 45.100 0.250 0.000 0.926 111 G HN 0.711 nan 8.290 nan 0.000 0.523 112 A N -0.888 122.083 122.820 0.251 0.000 2.251 112 A HA 0.564 4.884 4.320 0.000 0.000 0.209 112 A C 1.426 179.094 177.584 0.140 0.000 1.187 112 A CA 1.251 53.436 52.037 0.247 0.000 0.823 112 A CB -0.925 18.154 19.000 0.132 0.000 0.846 112 A HN 2.533 nan 8.150 nan 0.000 0.486 113 G N -2.132 106.682 108.800 0.024 0.000 2.699 113 G HA2 0.077 4.038 3.960 0.000 0.000 0.686 113 G HA3 0.077 4.038 3.960 0.000 0.000 0.686 113 G C -0.455 174.372 174.900 -0.121 0.000 1.301 113 G CA -0.326 44.584 45.100 -0.317 0.000 0.816 113 G HN 0.714 nan 8.290 nan 0.000 0.595 114 T N 1.724 116.223 114.554 -0.092 0.000 2.985 114 T HA 0.579 4.929 4.350 0.000 0.000 0.315 114 T C 0.295 175.002 174.700 0.013 0.000 1.001 114 T CA 0.007 62.106 62.100 -0.002 0.000 1.016 114 T CB 1.275 70.181 68.868 0.062 0.000 0.993 114 T HN 0.825 nan 8.240 nan 0.000 0.454 115 T N 3.131 117.676 114.554 -0.015 0.000 2.870 115 T HA 0.399 4.749 4.350 0.000 0.000 0.300 115 T C 0.109 174.836 174.700 0.045 0.000 0.989 115 T CA -0.236 61.869 62.100 0.009 0.000 1.139 115 T CB 0.508 69.366 68.868 -0.016 0.000 0.920 115 T HN 0.311 nan 8.240 nan 0.000 0.537 116 V N 4.146 124.122 119.914 0.102 0.000 2.483 116 V HA 0.415 4.535 4.120 0.000 0.000 0.297 116 V C 0.142 176.298 176.094 0.104 0.000 1.027 116 V CA -0.808 61.553 62.300 0.102 0.000 0.855 116 V CB 2.114 34.032 31.823 0.158 0.000 0.995 116 V HN 0.970 nan 8.190 nan 0.000 0.424 117 T N 3.720 118.316 114.554 0.070 0.000 2.823 117 T HA 0.411 4.761 4.350 0.000 0.000 0.279 117 T C -0.125 174.636 174.700 0.101 0.000 0.998 117 T CA -0.329 61.827 62.100 0.095 0.000 0.994 117 T CB 2.022 70.934 68.868 0.073 0.000 0.960 117 T HN 0.394 nan 8.240 nan 0.000 0.448 118 V N 3.052 123.038 119.914 0.120 0.000 2.737 118 V HA 0.405 4.525 4.120 0.000 0.000 0.320 118 V C -0.029 176.137 176.094 0.120 0.000 1.174 118 V CA -0.002 62.360 62.300 0.104 0.000 1.355 118 V CB -0.040 31.838 31.823 0.091 0.000 1.558 118 V HN 0.872 nan 8.190 nan 0.000 0.618 119 S N 0.407 116.212 115.700 0.175 0.000 2.509 119 S HA 0.416 4.887 4.470 0.000 0.000 0.297 119 S C 1.041 175.746 174.600 0.175 0.000 1.118 119 S CA 0.100 58.415 58.200 0.192 0.000 1.074 119 S CB 1.841 65.240 63.200 0.332 0.000 1.038 119 S HN 0.766 nan 8.310 nan 0.000 0.498 120 S N 2.336 118.088 115.700 0.087 0.000 2.660 120 S HA 0.427 4.897 4.470 0.000 0.000 0.227 120 S C 0.705 175.319 174.600 0.024 0.000 0.948 120 S CA -0.308 57.929 58.200 0.062 0.000 0.948 120 S CB -0.163 63.053 63.200 0.028 0.000 0.779 120 S HN 0.772 nan 8.310 nan 0.000 0.487 121 A N 1.967 124.765 122.820 -0.037 0.000 2.346 121 A HA 0.420 4.740 4.320 0.000 0.000 0.255 121 A C 0.528 178.084 177.584 -0.046 0.000 1.113 121 A CA -0.246 51.636 52.037 -0.259 0.000 0.798 121 A CB 0.264 18.689 19.000 -0.958 0.000 1.073 121 A HN 0.344 nan 8.150 nan 0.000 0.502 122 K N 0.356 120.704 120.400 -0.087 0.000 2.143 122 K HA 0.316 4.636 4.320 0.000 0.000 0.272 122 K C -0.512 176.293 176.600 0.342 0.000 1.001 122 K CA -0.058 56.295 56.287 0.110 0.000 0.915 122 K CB 1.168 33.694 32.500 0.044 0.000 1.047 122 K HN 0.710 nan 8.250 nan 0.000 0.458 123 T N 2.847 117.598 114.554 0.329 0.000 2.779 123 T HA 0.171 4.521 4.350 0.000 0.000 0.296 123 T C -0.197 174.672 174.700 0.281 0.000 0.938 123 T CA 0.064 62.377 62.100 0.356 0.000 1.119 123 T CB 0.378 69.371 68.868 0.209 0.000 0.891 123 T HN 0.399 nan 8.240 nan 0.000 0.526 124 T N 6.198 120.952 114.554 0.333 0.000 2.886 124 T HA 0.497 4.847 4.350 0.000 0.000 0.292 124 T C -2.646 172.170 174.700 0.193 0.000 1.012 124 T CA -1.531 60.700 62.100 0.218 0.000 0.982 124 T CB 2.026 70.995 68.868 0.167 0.000 1.018 124 T HN 0.285 nan 8.240 nan 0.000 0.451 125 P HA 0.310 nan 4.420 nan 0.000 0.274 125 P C -2.689 174.592 177.300 -0.032 0.000 1.231 125 P CA -1.560 61.573 63.100 0.055 0.000 0.790 125 P CB -0.074 31.667 31.700 0.069 0.000 0.951 126 P HA 0.162 nan 4.420 nan 0.000 0.278 126 P C -0.686 176.541 177.300 -0.121 0.000 1.258 126 P CA -0.348 62.699 63.100 -0.088 0.000 0.811 126 P CB 0.616 32.196 31.700 -0.200 0.000 1.063 127 S N 0.161 115.760 115.700 -0.168 0.000 2.520 127 S HA 0.327 4.797 4.470 0.000 0.000 0.324 127 S C -0.063 174.129 174.600 -0.679 0.000 1.069 127 S CA -0.625 57.349 58.200 -0.377 0.000 1.121 127 S CB 0.382 63.406 63.200 -0.293 0.000 0.971 127 S HN 0.171 nan 8.310 nan 0.000 0.463 128 V N 4.540 124.120 119.914 -0.557 0.000 2.461 128 V HA 0.378 4.498 4.120 0.000 0.000 0.275 128 V C -1.051 174.739 176.094 -0.507 0.000 1.047 128 V CA -0.460 61.575 62.300 -0.442 0.000 0.955 128 V CB -0.164 31.514 31.823 -0.242 0.000 0.988 128 V HN 0.724 nan 8.190 nan 0.000 0.471 129 Y N 5.882 126.192 120.300 0.016 0.000 2.350 129 Y HA 0.493 5.043 4.550 0.000 0.000 0.338 129 Y C -2.191 173.733 175.900 0.040 0.000 0.961 129 Y CA -3.326 54.791 58.100 0.028 0.000 1.100 129 Y CB 1.914 40.395 38.460 0.035 0.000 1.179 129 Y HN 0.448 nan 8.280 nan 0.000 0.454 130 P HA 0.197 nan 4.420 nan 0.000 0.276 130 P C -0.854 176.537 177.300 0.153 0.000 1.235 130 P CA -0.008 63.184 63.100 0.154 0.000 0.772 130 P CB 1.381 33.164 31.700 0.139 0.000 0.871 131 L N 3.016 124.327 121.223 0.147 0.000 2.280 131 L HA 0.648 4.988 4.340 0.000 0.000 0.287 131 L C 0.457 177.366 176.870 0.066 0.000 1.023 131 L CA -0.595 54.309 54.840 0.106 0.000 0.819 131 L CB 1.388 43.510 42.059 0.105 0.000 1.212 131 L HN 0.411 nan 8.230 nan 0.000 0.420 132 A N 5.257 128.119 122.820 0.070 0.000 2.401 132 A HA 0.919 5.239 4.320 0.000 0.000 0.310 132 A C -2.404 175.223 177.584 0.071 0.000 1.075 132 A CA -1.170 50.908 52.037 0.070 0.000 0.746 132 A CB 1.078 20.190 19.000 0.187 0.000 1.277 132 A HN 0.535 nan 8.150 nan 0.000 0.425 133 P HA 0.384 nan 4.420 nan 0.000 0.274 133 P C 0.512 177.874 177.300 0.104 0.000 1.231 133 P CA 0.143 63.288 63.100 0.076 0.000 0.790 133 P CB 1.128 32.872 31.700 0.074 0.000 0.951 134 G N 0.712 109.554 108.800 0.071 0.000 3.086 134 G HA2 0.140 4.100 3.960 0.000 0.000 0.159 134 G HA3 0.140 4.100 3.960 0.000 0.000 0.159 134 G C 0.619 175.558 174.900 0.065 0.000 1.654 134 G CA 0.054 45.192 45.100 0.063 0.000 1.078 134 G HN 0.578 nan 8.290 nan 0.000 0.558 135 S N -0.334 115.395 115.700 0.047 0.000 2.622 135 S HA 0.650 5.120 4.470 0.000 0.000 0.236 135 S C 0.535 175.158 174.600 0.038 0.000 0.956 135 S CA 0.230 58.456 58.200 0.042 0.000 0.971 135 S CB 0.111 63.329 63.200 0.031 0.000 0.782 135 S HN 0.837 nan 8.310 nan 0.000 0.468 136 A N 1.040 123.884 122.820 0.041 0.000 2.858 136 A HA 1.005 5.325 4.320 0.000 0.000 0.232 136 A C -0.418 177.190 177.584 0.040 0.000 1.258 136 A CA -0.682 51.376 52.037 0.034 0.000 0.909 136 A CB 0.761 19.776 19.000 0.025 0.000 1.491 136 A HN 1.208 nan 8.150 nan 0.000 0.472 137 A N -1.228 121.610 122.820 0.031 0.000 2.626 137 A HA 0.519 4.839 4.320 0.000 0.000 0.293 137 A C -0.512 177.085 177.584 0.020 0.000 1.111 137 A CA -0.342 51.714 52.037 0.031 0.000 0.874 137 A CB 0.175 19.195 19.000 0.034 0.000 1.451 137 A HN 0.625 nan 8.150 nan 0.000 0.396 138 Q N 0.630 120.439 119.800 0.015 0.000 2.482 138 Q HA 0.127 4.467 4.340 0.000 0.000 0.209 138 Q C -0.261 175.744 176.000 0.008 0.000 0.961 138 Q CA 1.336 57.145 55.803 0.009 0.000 0.945 138 Q CB 0.344 29.085 28.738 0.005 0.000 1.012 138 Q HN 0.648 nan 8.270 nan 0.000 0.515 139 T N 0.516 115.076 114.554 0.010 0.000 3.583 139 T HA 0.102 4.452 4.350 0.000 0.000 0.274 139 T C -1.060 173.648 174.700 0.013 0.000 0.698 139 T CA -1.006 61.099 62.100 0.009 0.000 1.262 139 T CB 0.136 69.006 68.868 0.004 0.000 1.000 139 T HN 0.101 nan 8.240 nan 0.000 0.528 140 N N 1.425 120.134 118.700 0.016 0.000 2.294 140 N HA 0.061 4.801 4.740 0.000 0.000 0.248 140 N C 0.997 176.519 175.510 0.020 0.000 1.242 140 N CA 0.806 53.867 53.050 0.020 0.000 0.848 140 N CB 0.336 38.833 38.487 0.017 0.000 1.084 140 N HN 0.658 nan 8.380 nan 0.000 0.457 141 S N -0.777 114.938 115.700 0.026 0.000 2.857 141 S HA -0.188 4.282 4.470 0.000 0.000 0.268 141 S C -0.341 174.275 174.600 0.027 0.000 1.297 141 S CA 0.946 59.162 58.200 0.025 0.000 1.280 141 S CB -0.876 62.334 63.200 0.017 0.000 1.562 141 S HN 0.705 nan 8.310 nan 0.000 0.661 142 M N 0.215 119.831 119.600 0.028 0.000 2.449 142 M HA 0.382 4.862 4.480 0.000 0.000 0.291 142 M C -1.049 175.260 176.300 0.014 0.000 1.148 142 M CA -0.497 54.815 55.300 0.021 0.000 0.925 142 M CB 2.176 34.777 32.600 0.001 0.000 1.767 142 M HN 0.010 nan 8.290 nan 0.000 0.503 143 V N -0.494 119.422 119.914 0.003 0.000 2.881 143 V HA 0.801 4.921 4.120 0.000 0.000 0.316 143 V C -0.227 175.792 176.094 -0.125 0.000 1.070 143 V CA -0.642 61.636 62.300 -0.037 0.000 0.976 143 V CB 1.798 33.615 31.823 -0.011 0.000 1.038 143 V HN 0.848 nan 8.190 nan 0.000 0.446 144 T N 3.640 118.107 114.554 -0.144 0.000 2.815 144 T HA 0.727 5.077 4.350 0.000 0.000 0.289 144 T C -0.596 173.960 174.700 -0.240 0.000 1.000 144 T CA -0.149 61.846 62.100 -0.175 0.000 0.958 144 T CB 1.002 69.819 68.868 -0.085 0.000 0.944 144 T HN 0.411 nan 8.240 nan 0.000 0.442 145 L N 2.092 123.102 121.223 -0.355 0.000 2.335 145 L HA 0.988 5.328 4.340 0.000 0.000 0.268 145 L C 0.832 177.586 176.870 -0.194 0.000 1.016 145 L CA -0.257 54.375 54.840 -0.346 0.000 0.805 145 L CB 1.524 43.262 42.059 -0.535 0.000 1.311 145 L HN 0.818 nan 8.230 nan 0.000 0.456 146 G N -1.526 107.298 108.800 0.041 0.000 2.600 146 G HA2 0.563 4.523 3.960 0.000 0.000 0.293 146 G HA3 0.563 4.523 3.960 0.000 0.000 0.293 146 G C -2.253 172.899 174.900 0.420 0.000 1.408 146 G CA -0.364 44.896 45.100 0.266 0.000 0.782 146 G HN 0.609 nan 8.290 nan 0.000 0.482 147 c N -0.255 118.577 118.600 0.385 0.000 2.608 147 c HA 0.679 5.250 4.570 0.000 0.000 0.325 147 c C -0.859 173.327 174.090 0.161 0.000 1.147 147 c CA -0.595 55.855 56.329 0.203 0.000 1.359 147 c CB 0.718 43.232 42.510 0.006 0.000 1.912 147 c HN 0.808 nan 8.230 nan 0.000 0.466 148 L N 5.494 126.802 121.223 0.142 0.000 2.287 148 L HA 0.719 5.059 4.340 0.000 0.000 0.287 148 L C -0.622 176.302 176.870 0.090 0.000 1.022 148 L CA 0.112 55.047 54.840 0.158 0.000 0.814 148 L CB 1.421 43.619 42.059 0.233 0.000 1.217 148 L HN 0.485 nan 8.230 nan 0.000 0.420 149 V N 5.728 125.693 119.914 0.085 0.000 2.259 149 V HA 0.389 4.509 4.120 0.000 0.000 0.267 149 V C 0.127 176.318 176.094 0.162 0.000 1.051 149 V CA -0.634 61.687 62.300 0.035 0.000 0.830 149 V CB 0.475 32.295 31.823 -0.005 0.000 1.080 149 V HN 0.710 nan 8.190 nan 0.000 0.467 150 K N 2.974 123.441 120.400 0.112 0.000 2.182 150 K HA 0.614 4.934 4.320 0.000 0.000 0.262 150 K C 0.743 177.434 176.600 0.151 0.000 0.957 150 K CA 0.212 56.607 56.287 0.179 0.000 0.842 150 K CB 1.468 34.122 32.500 0.257 0.000 1.099 150 K HN 0.879 nan 8.250 nan 0.000 0.438 151 G N 3.734 112.611 108.800 0.129 0.000 2.368 151 G HA2 -0.263 3.697 3.960 0.000 0.000 0.290 151 G HA3 -0.263 3.697 3.960 0.000 0.000 0.290 151 G C -0.871 174.096 174.900 0.112 0.000 1.098 151 G CA 0.760 45.906 45.100 0.077 0.000 1.073 151 G HN 0.669 nan 8.290 nan 0.000 0.511 152 Y N -1.645 118.692 120.300 0.062 0.000 2.562 152 Y HA 0.895 5.445 4.550 0.000 0.000 0.343 152 Y C -0.611 175.454 175.900 0.274 0.000 1.025 152 Y CA -3.190 54.903 58.100 -0.011 0.000 1.082 152 Y CB 1.693 39.956 38.460 -0.328 0.000 1.264 152 Y HN 0.594 nan 8.280 nan 0.000 0.478 153 F N 3.617 123.725 119.950 0.264 0.000 2.652 153 F HA 0.599 5.126 4.527 0.000 0.000 0.320 153 F C -3.116 172.959 175.800 0.459 0.000 1.115 153 F CA -1.834 56.373 58.000 0.345 0.000 1.053 153 F CB 2.214 41.305 39.000 0.151 0.000 1.297 153 F HN 0.473 nan 8.300 nan 0.000 0.471 154 P HA 0.282 nan 4.420 nan 0.000 0.314 154 P C -1.036 176.326 177.300 0.104 0.000 1.306 154 P CA -0.272 62.441 63.100 -0.645 0.000 0.782 154 P CB 1.273 32.352 31.700 -1.034 0.000 1.337 155 E N 0.161 120.320 120.200 -0.069 0.000 2.373 155 E HA 0.280 4.630 4.350 0.000 0.000 0.263 155 E C -1.790 174.776 176.600 -0.057 0.000 1.073 155 E CA -0.912 55.466 56.400 -0.036 0.000 0.894 155 E CB -0.000 29.520 29.700 -0.300 0.000 1.008 155 E HN 0.415 nan 8.360 nan 0.000 0.420 156 P HA 0.378 nan 4.420 nan 0.000 0.293 156 P C -0.939 176.346 177.300 -0.025 0.000 1.305 156 P CA -0.624 62.463 63.100 -0.021 0.000 0.874 156 P CB 1.249 32.916 31.700 -0.055 0.000 1.288 157 V N -4.325 115.508 119.914 -0.134 0.000 3.074 157 V HA 0.852 4.972 4.120 0.000 0.000 0.314 157 V C -0.555 175.450 176.094 -0.148 0.000 1.117 157 V CA -0.581 61.593 62.300 -0.209 0.000 1.014 157 V CB 1.437 32.927 31.823 -0.554 0.000 1.057 157 V HN 0.556 nan 8.190 nan 0.000 0.438 158 T N 1.178 115.651 114.554 -0.134 0.000 2.887 158 T HA 0.723 5.073 4.350 0.000 0.000 0.288 158 T C -0.832 173.791 174.700 -0.128 0.000 1.021 158 T CA -0.464 61.575 62.100 -0.102 0.000 1.000 158 T CB 1.769 70.588 68.868 -0.081 0.000 1.034 158 T HN 0.773 nan 8.240 nan 0.000 0.467 159 V N 3.570 123.418 119.914 -0.109 0.000 2.385 159 V HA 0.398 4.518 4.120 0.000 0.000 0.277 159 V C 0.126 176.118 176.094 -0.171 0.000 1.012 159 V CA -0.805 61.392 62.300 -0.171 0.000 0.832 159 V CB 1.159 32.904 31.823 -0.129 0.000 1.028 159 V HN 1.108 nan 8.190 nan 0.000 0.436 160 T N 0.802 115.222 114.554 -0.224 0.000 2.936 160 T HA 0.630 4.980 4.350 0.000 0.000 0.282 160 T C -0.950 173.569 174.700 -0.301 0.000 1.003 160 T CA -0.561 61.462 62.100 -0.130 0.000 1.005 160 T CB 1.687 70.516 68.868 -0.065 0.000 1.097 160 T HN 0.484 nan 8.240 nan 0.000 0.532 161 W N 1.350 122.635 121.300 -0.024 0.000 2.463 161 W HA 0.492 5.152 4.660 0.000 0.000 0.316 161 W C -0.219 176.293 176.519 -0.011 0.000 1.004 161 W CA -0.481 56.852 57.345 -0.020 0.000 1.309 161 W CB 0.398 29.839 29.460 -0.031 0.000 1.288 161 W HN 0.677 nan 8.180 nan 0.000 0.423 162 N N 2.157 120.949 118.700 0.153 0.000 2.791 162 N HA -0.205 4.535 4.740 0.000 0.000 0.250 162 N C 0.109 175.656 175.510 0.063 0.000 1.082 162 N CA 1.350 54.466 53.050 0.110 0.000 0.680 162 N CB -1.639 36.931 38.487 0.139 0.000 0.918 162 N HN 0.481 nan 8.380 nan 0.000 0.555 163 S N -2.030 113.682 115.700 0.020 0.000 3.521 163 S HA -0.150 4.320 4.470 0.000 0.000 0.362 163 S C 1.478 176.088 174.600 0.018 0.000 1.044 163 S CA 1.961 60.164 58.200 0.005 0.000 1.091 163 S CB -1.573 61.632 63.200 0.008 0.000 0.908 163 S HN 1.741 nan 8.310 nan 0.000 0.473 164 G N -0.676 108.144 108.800 0.034 0.000 2.199 164 G HA2 -0.354 3.606 3.960 0.000 0.000 0.254 164 G HA3 -0.354 3.606 3.960 0.000 0.000 0.254 164 G C 0.855 175.783 174.900 0.048 0.000 0.982 164 G CA 0.634 45.757 45.100 0.039 0.000 0.632 164 G HN 0.852 nan 8.290 nan 0.000 0.529 165 S N -0.818 114.915 115.700 0.055 0.000 2.481 165 S HA 0.222 4.692 4.470 0.000 0.000 0.231 165 S C 0.642 175.276 174.600 0.056 0.000 0.996 165 S CA 0.712 58.942 58.200 0.049 0.000 0.942 165 S CB 0.075 63.305 63.200 0.049 0.000 0.768 165 S HN 0.366 nan 8.310 nan 0.000 0.520 166 L N 1.914 123.191 121.223 0.090 0.000 2.294 166 L HA 0.409 4.749 4.340 0.000 0.000 0.283 166 L C 0.757 177.673 176.870 0.076 0.000 1.015 166 L CA -0.079 54.809 54.840 0.080 0.000 0.831 166 L CB 1.241 43.381 42.059 0.136 0.000 1.217 166 L HN 0.078 nan 8.230 nan 0.000 0.420 167 S N 0.245 115.953 115.700 0.014 0.000 2.651 167 S HA 0.190 4.660 4.470 0.000 0.000 0.259 167 S C 0.669 175.233 174.600 -0.060 0.000 1.073 167 S CA 0.060 58.258 58.200 -0.003 0.000 1.090 167 S CB 0.193 63.393 63.200 -0.000 0.000 1.042 167 S HN 0.473 nan 8.310 nan 0.000 0.581 168 S N 0.978 116.633 115.700 -0.076 0.000 2.562 168 S HA 0.532 5.002 4.470 0.000 0.000 0.275 168 S C 1.103 175.603 174.600 -0.166 0.000 1.281 168 S CA 0.577 58.713 58.200 -0.106 0.000 1.045 168 S CB 0.300 63.454 63.200 -0.077 0.000 0.962 168 S HN 1.707 nan 8.310 nan 0.000 0.503 169 G N 2.400 111.073 108.800 -0.210 0.000 2.221 169 G HA2 -0.179 3.781 3.960 0.000 0.000 0.265 169 G HA3 -0.179 3.781 3.960 0.000 0.000 0.265 169 G C -0.163 174.512 174.900 -0.375 0.000 1.041 169 G CA 0.231 45.167 45.100 -0.272 0.000 0.807 169 G HN 1.031 nan 8.290 nan 0.000 0.502 170 V N 1.528 121.203 119.914 -0.399 0.000 2.459 170 V HA 0.582 4.702 4.120 0.000 0.000 0.295 170 V C -0.177 175.659 176.094 -0.431 0.000 1.029 170 V CA -0.966 61.127 62.300 -0.346 0.000 0.874 170 V CB 1.766 33.501 31.823 -0.147 0.000 0.985 170 V HN 0.370 nan 8.190 nan 0.000 0.438 171 H N 2.294 121.280 119.070 -0.139 0.000 2.887 171 H HA 0.364 4.920 4.556 0.000 0.000 0.300 171 H C -0.427 174.721 175.328 -0.299 0.000 1.038 171 H CA -0.375 55.489 56.048 -0.306 0.000 1.352 171 H CB 1.763 31.244 29.762 -0.468 0.000 1.473 171 H HN 0.528 nan 8.280 nan 0.000 0.503 172 T N 5.161 119.660 114.554 -0.092 0.000 2.738 172 T HA 0.264 4.614 4.350 0.000 0.000 0.298 172 T C 0.438 175.095 174.700 -0.072 0.000 0.962 172 T CA -0.410 61.706 62.100 0.028 0.000 0.972 172 T CB -0.107 68.806 68.868 0.074 0.000 0.928 172 T HN 0.171 nan 8.240 nan 0.000 0.474 173 F N 4.952 124.973 119.950 0.118 0.000 2.389 173 F HA 0.342 4.869 4.527 0.000 0.000 0.337 173 F C -1.275 174.578 175.800 0.089 0.000 1.112 173 F CA -2.304 55.750 58.000 0.090 0.000 1.192 173 F CB 0.191 39.237 39.000 0.077 0.000 1.185 173 F HN 0.344 nan 8.300 nan 0.000 0.552 174 P HA 0.089 nan 4.420 nan 0.000 0.267 174 P C -0.942 176.476 177.300 0.197 0.000 1.200 174 P CA -0.300 62.904 63.100 0.173 0.000 0.772 174 P CB 0.581 32.365 31.700 0.140 0.000 0.855 175 A N 2.930 125.854 122.820 0.175 0.000 2.440 175 A HA 0.366 4.686 4.320 0.000 0.000 0.251 175 A C 0.211 177.961 177.584 0.277 0.000 1.089 175 A CA -0.427 51.746 52.037 0.228 0.000 0.779 175 A CB 0.057 19.150 19.000 0.155 0.000 1.022 175 A HN 0.503 nan 8.150 nan 0.000 0.492 176 V N 3.855 123.924 119.914 0.259 0.000 2.435 176 V HA 0.647 4.767 4.120 0.000 0.000 0.290 176 V C -0.426 175.748 176.094 0.133 0.000 1.030 176 V CA -0.830 61.581 62.300 0.185 0.000 0.881 176 V CB 1.294 33.178 31.823 0.103 0.000 0.983 176 V HN 0.871 nan 8.190 nan 0.000 0.445 177 L N 7.236 128.457 121.223 -0.004 0.000 2.261 177 L HA 0.486 4.826 4.340 0.000 0.000 0.289 177 L C 0.292 177.050 176.870 -0.186 0.000 1.059 177 L CA 0.207 54.861 54.840 -0.310 0.000 0.816 177 L CB 0.895 42.668 42.059 -0.476 0.000 1.191 177 L HN 0.902 nan 8.230 nan 0.000 0.431 178 Q N 3.093 122.789 119.800 -0.173 0.000 2.347 178 Q HA 0.331 4.671 4.340 0.000 0.000 0.262 178 Q C 0.250 176.170 176.000 -0.135 0.000 0.980 178 Q CA -0.487 55.250 55.803 -0.111 0.000 0.867 178 Q CB 1.451 30.153 28.738 -0.059 0.000 1.242 178 Q HN 0.630 nan 8.270 nan 0.000 0.453 179 S N 2.850 118.479 115.700 -0.119 0.000 3.559 179 S HA -0.261 4.209 4.470 0.000 0.000 0.369 179 S C 0.415 174.912 174.600 -0.171 0.000 0.987 179 S CA 1.953 60.081 58.200 -0.120 0.000 1.187 179 S CB -1.701 61.447 63.200 -0.087 0.000 0.914 179 S HN 1.347 nan 8.310 nan 0.000 0.480 180 D N -3.126 117.136 120.400 -0.230 0.000 2.748 180 D HA -0.196 4.444 4.640 0.000 0.000 0.189 180 D C -0.294 175.744 176.300 -0.437 0.000 0.982 180 D CA 1.732 55.531 54.000 -0.335 0.000 1.017 180 D CB -1.185 39.431 40.800 -0.306 0.000 1.076 180 D HN 0.498 nan 8.370 nan 0.000 0.446 181 L N -0.381 120.646 121.223 -0.326 0.000 2.298 181 L HA 0.714 5.054 4.340 0.000 0.000 0.268 181 L C -0.415 176.233 176.870 -0.370 0.000 1.010 181 L CA -0.959 53.723 54.840 -0.263 0.000 0.812 181 L CB 0.981 42.959 42.059 -0.134 0.000 1.331 181 L HN 0.132 nan 8.230 nan 0.000 0.450 182 Y N -0.703 119.405 120.300 -0.320 0.000 2.429 182 Y HA 0.629 5.179 4.550 0.000 0.000 0.342 182 Y C -0.019 175.631 175.900 -0.417 0.000 1.004 182 Y CA -0.569 57.208 58.100 -0.539 0.000 1.075 182 Y CB 2.171 39.914 38.460 -1.194 0.000 1.214 182 Y HN 0.372 nan 8.280 nan 0.000 0.455 183 T N 5.309 119.914 114.554 0.086 0.000 2.879 183 T HA 0.615 4.965 4.350 0.000 0.000 0.290 183 T C -1.473 173.383 174.700 0.259 0.000 0.993 183 T CA -0.580 61.635 62.100 0.192 0.000 0.975 183 T CB 0.718 69.660 68.868 0.123 0.000 0.981 183 T HN 0.473 nan 8.240 nan 0.000 0.439 184 L N 1.614 123.024 121.223 0.312 0.000 2.359 184 L HA 1.050 5.390 4.340 0.000 0.000 0.256 184 L C -0.513 176.484 176.870 0.211 0.000 1.026 184 L CA -0.825 54.171 54.840 0.260 0.000 0.828 184 L CB 1.926 44.153 42.059 0.279 0.000 1.406 184 L HN 0.606 nan 8.230 nan 0.000 0.413 185 S N 0.118 115.960 115.700 0.236 0.000 2.595 185 S HA 0.895 5.365 4.470 0.000 0.000 0.281 185 S C -0.804 174.025 174.600 0.381 0.000 1.117 185 S CA -0.320 58.027 58.200 0.245 0.000 0.873 185 S CB 1.433 64.733 63.200 0.166 0.000 1.108 185 S HN 1.196 nan 8.310 nan 0.000 0.477 186 S N 0.725 116.659 115.700 0.389 0.000 2.547 186 S HA 0.769 5.239 4.470 0.000 0.000 0.281 186 S C -0.764 174.134 174.600 0.498 0.000 1.118 186 S CA -0.335 58.148 58.200 0.472 0.000 0.947 186 S CB 1.417 64.901 63.200 0.475 0.000 1.053 186 S HN 1.481 nan 8.310 nan 0.000 0.482 187 S N 2.674 118.597 115.700 0.372 0.000 2.568 187 S HA 0.846 5.316 4.470 0.000 0.000 0.302 187 S C -1.074 173.397 174.600 -0.216 0.000 1.082 187 S CA -0.665 57.623 58.200 0.147 0.000 1.009 187 S CB 1.645 65.003 63.200 0.265 0.000 1.069 187 S HN 1.012 nan 8.310 nan 0.000 0.500 188 V N 2.492 122.087 119.914 -0.532 0.000 2.567 188 V HA 0.547 4.667 4.120 0.000 0.000 0.298 188 V C -0.704 175.095 176.094 -0.491 0.000 1.047 188 V CA -0.148 61.691 62.300 -0.768 0.000 0.880 188 V CB 1.899 32.745 31.823 -1.627 0.000 1.009 188 V HN 1.124 nan 8.190 nan 0.000 0.429 189 T N 6.608 120.968 114.554 -0.323 0.000 2.767 189 T HA 0.674 5.024 4.350 0.000 0.000 0.288 189 T C -0.408 174.174 174.700 -0.195 0.000 0.963 189 T CA -0.123 61.849 62.100 -0.213 0.000 1.019 189 T CB 1.158 69.953 68.868 -0.122 0.000 0.923 189 T HN 1.052 nan 8.240 nan 0.000 0.468 190 V N 2.232 122.049 119.914 -0.160 0.000 3.078 190 V HA 0.738 4.858 4.120 0.000 0.000 0.311 190 V C -3.130 172.945 176.094 -0.032 0.000 1.138 190 V CA -3.361 58.880 62.300 -0.098 0.000 1.007 190 V CB 1.769 33.530 31.823 -0.102 0.000 1.045 190 V HN 0.464 nan 8.190 nan 0.000 0.432 191 P HA 0.173 nan 4.420 nan 0.000 0.267 191 P C 1.000 178.342 177.300 0.070 0.000 1.205 191 P CA 0.441 63.557 63.100 0.027 0.000 0.765 191 P CB 0.963 32.678 31.700 0.025 0.000 0.828 192 S N 0.823 116.566 115.700 0.073 0.000 2.500 192 S HA -0.119 4.351 4.470 0.000 0.000 0.239 192 S C 1.254 175.913 174.600 0.099 0.000 0.989 192 S CA 1.282 59.549 58.200 0.112 0.000 0.951 192 S CB -0.944 62.306 63.200 0.085 0.000 0.759 192 S HN 0.359 nan 8.310 nan 0.000 0.523 193 S N 0.585 116.327 115.700 0.071 0.000 2.528 193 S HA 0.079 4.549 4.470 0.000 0.000 0.219 193 S C 1.486 176.122 174.600 0.060 0.000 0.985 193 S CA 0.680 58.910 58.200 0.051 0.000 0.914 193 S CB -0.147 63.073 63.200 0.034 0.000 0.776 193 S HN 0.655 nan 8.310 nan 0.000 0.526 194 T N 0.057 114.668 114.554 0.095 0.000 3.015 194 T HA 0.163 4.514 4.350 0.000 0.000 0.250 194 T C -0.307 174.508 174.700 0.191 0.000 1.057 194 T CA 0.131 62.299 62.100 0.114 0.000 1.066 194 T CB 0.169 69.099 68.868 0.103 0.000 0.959 194 T HN 0.499 nan 8.240 nan 0.000 0.488 195 W N 2.150 123.451 121.300 0.001 0.000 2.915 195 W HA 0.454 5.114 4.660 0.000 0.000 0.337 195 W C -2.485 174.038 176.519 0.008 0.000 1.102 195 W CA -2.274 55.075 57.345 0.007 0.000 1.224 195 W CB 1.773 31.236 29.460 0.004 0.000 1.416 195 W HN -0.210 nan 8.180 nan 0.000 0.503 196 P HA -0.026 nan 4.420 nan 0.000 0.253 196 P C 1.191 178.156 177.300 -0.559 0.000 1.260 196 P CA 0.949 63.268 63.100 -1.301 0.000 0.800 196 P CB 0.141 30.974 31.700 -1.445 0.000 1.162 197 S N -0.082 115.467 115.700 -0.252 0.000 2.365 197 S HA -0.179 4.291 4.470 0.000 0.000 0.221 197 S C 0.884 175.442 174.600 -0.070 0.000 1.037 197 S CA 0.947 59.071 58.200 -0.126 0.000 1.060 197 S CB -1.199 61.967 63.200 -0.057 0.000 0.974 197 S HN 0.244 nan 8.310 nan 0.000 0.427 198 E N 2.559 122.761 120.200 0.004 0.000 2.229 198 E HA 0.317 4.667 4.350 0.000 0.000 0.283 198 E C -0.141 176.545 176.600 0.143 0.000 1.030 198 E CA -0.289 56.151 56.400 0.068 0.000 0.836 198 E CB 0.997 30.755 29.700 0.096 0.000 1.068 198 E HN 0.563 nan 8.360 nan 0.000 0.401 199 T N -0.632 113.999 114.554 0.129 0.000 2.918 199 T HA 0.286 4.636 4.350 0.000 0.000 0.302 199 T C 0.116 174.979 174.700 0.272 0.000 1.045 199 T CA -0.796 61.426 62.100 0.204 0.000 1.114 199 T CB 0.803 69.750 68.868 0.131 0.000 0.965 199 T HN 0.091 nan 8.240 nan 0.000 0.540 200 V N 2.877 123.011 119.914 0.367 0.000 2.604 200 V HA 0.650 4.770 4.120 0.000 0.000 0.305 200 V C 0.101 176.370 176.094 0.291 0.000 1.043 200 V CA -0.670 61.815 62.300 0.308 0.000 0.888 200 V CB 2.210 34.170 31.823 0.229 0.000 0.995 200 V HN 1.216 nan 8.190 nan 0.000 0.429 201 T N 2.774 117.482 114.554 0.257 0.000 2.909 201 T HA 0.490 4.840 4.350 0.000 0.000 0.299 201 T C -0.663 174.024 174.700 -0.022 0.000 1.073 201 T CA -0.487 61.686 62.100 0.121 0.000 0.999 201 T CB 1.599 70.499 68.868 0.053 0.000 1.098 201 T HN 0.994 nan 8.240 nan 0.000 0.477 202 c N 2.186 120.568 118.600 -0.363 0.000 2.417 202 c HA 0.807 5.377 4.570 0.000 0.000 0.324 202 c C -0.511 173.281 174.090 -0.496 0.000 1.240 202 c CA -1.066 54.725 56.329 -0.897 0.000 1.632 202 c CB -0.412 41.022 42.510 -1.793 0.000 2.241 202 c HN 0.922 nan 8.230 nan 0.000 0.499 203 N N 1.975 120.416 118.700 -0.431 0.000 2.419 203 N HA 0.614 5.354 4.740 0.000 0.000 0.277 203 N C -1.106 174.250 175.510 -0.256 0.000 1.006 203 N CA -0.545 52.349 53.050 -0.260 0.000 0.923 203 N CB 1.847 40.231 38.487 -0.171 0.000 1.140 203 N HN 0.638 nan 8.380 nan 0.000 0.488 204 V N 1.078 120.869 119.914 -0.206 0.000 2.378 204 V HA 0.764 4.884 4.120 0.000 0.000 0.288 204 V C -0.320 175.690 176.094 -0.140 0.000 1.016 204 V CA -0.828 61.356 62.300 -0.193 0.000 0.840 204 V CB 1.054 32.752 31.823 -0.209 0.000 0.994 204 V HN 0.820 nan 8.190 nan 0.000 0.431 205 A N 3.160 125.905 122.820 -0.124 0.000 2.342 205 A HA 0.725 5.045 4.320 0.000 0.000 0.323 205 A C -0.497 177.062 177.584 -0.041 0.000 1.125 205 A CA -0.466 51.524 52.037 -0.078 0.000 0.785 205 A CB 0.788 19.743 19.000 -0.075 0.000 1.221 205 A HN 0.974 nan 8.150 nan 0.000 0.463 206 H N 5.105 124.091 119.070 -0.140 0.000 2.448 206 H HA 0.225 4.781 4.556 0.000 0.000 0.237 206 H C -2.013 173.265 175.328 -0.082 0.000 1.391 206 H CA -1.793 54.172 56.048 -0.139 0.000 1.477 206 H CB 1.366 31.046 29.762 -0.138 0.000 1.520 206 H HN 0.493 nan 8.280 nan 0.000 0.502 207 P HA -0.248 nan 4.420 nan 0.000 0.218 207 P C 1.486 178.631 177.300 -0.259 0.000 1.154 207 P CA 1.774 64.759 63.100 -0.191 0.000 0.872 207 P CB 0.146 31.756 31.700 -0.151 0.000 0.790 208 A N 0.374 122.905 122.820 -0.481 0.000 1.997 208 A HA -0.197 4.123 4.320 0.000 0.000 0.221 208 A C 2.053 179.513 177.584 -0.208 0.000 1.172 208 A CA 2.627 54.424 52.037 -0.401 0.000 0.645 208 A CB -1.223 17.425 19.000 -0.586 0.000 0.813 208 A HN 0.466 nan 8.150 nan 0.000 0.454 209 S N -1.824 113.786 115.700 -0.151 0.000 2.819 209 S HA 0.306 4.776 4.470 0.000 0.000 0.249 209 S C 0.476 175.088 174.600 0.021 0.000 1.030 209 S CA 0.757 58.975 58.200 0.031 0.000 1.052 209 S CB -0.562 62.752 63.200 0.190 0.000 1.017 209 S HN 1.790 nan 8.310 nan 0.000 0.576 210 S N 0.505 116.189 115.700 -0.027 0.000 3.550 210 S HA -0.193 4.277 4.470 0.000 0.000 0.372 210 S C 0.041 174.643 174.600 0.004 0.000 0.966 210 S CA 0.744 58.933 58.200 -0.019 0.000 1.229 210 S CB -2.855 60.335 63.200 -0.018 0.000 0.917 210 S HN 1.444 nan 8.310 nan 0.000 0.496 211 T N -0.552 114.016 114.554 0.023 0.000 2.807 211 T HA 0.629 4.979 4.350 0.000 0.000 0.279 211 T C -0.857 173.840 174.700 -0.005 0.000 0.993 211 T CA -0.829 61.283 62.100 0.019 0.000 0.970 211 T CB 1.430 70.324 68.868 0.043 0.000 0.950 211 T HN 0.513 nan 8.240 nan 0.000 0.441 212 K N 3.695 124.080 120.400 -0.024 0.000 2.502 212 K HA 0.631 4.951 4.320 0.000 0.000 0.254 212 K C -1.087 175.481 176.600 -0.052 0.000 0.947 212 K CA -0.853 55.408 56.287 -0.043 0.000 0.834 212 K CB 2.302 34.778 32.500 -0.040 0.000 1.112 212 K HN 0.528 nan 8.250 nan 0.000 0.427 213 V N 1.007 120.876 119.914 -0.076 0.000 2.919 213 V HA 0.470 4.590 4.120 0.000 0.000 0.316 213 V C -0.602 175.434 176.094 -0.097 0.000 1.077 213 V CA -0.936 61.315 62.300 -0.082 0.000 0.977 213 V CB 2.210 33.973 31.823 -0.101 0.000 1.039 213 V HN 0.680 nan 8.190 nan 0.000 0.441 214 D N 1.965 122.316 120.400 -0.082 0.000 2.686 214 D HA 0.404 5.044 4.640 0.000 0.000 0.249 214 D C -1.006 175.255 176.300 -0.065 0.000 1.260 214 D CA -0.505 53.444 54.000 -0.084 0.000 0.910 214 D CB 2.152 42.919 40.800 -0.054 0.000 1.323 214 D HN 0.328 nan 8.370 nan 0.000 0.561 215 K N 2.110 122.459 120.400 -0.084 0.000 2.413 215 K HA 0.345 4.665 4.320 0.000 0.000 0.257 215 K C -0.217 176.387 176.600 0.006 0.000 0.946 215 K CA -0.640 55.626 56.287 -0.035 0.000 0.823 215 K CB 2.452 34.925 32.500 -0.044 0.000 1.109 215 K HN 0.274 nan 8.250 nan 0.000 0.427 216 K N 2.768 123.203 120.400 0.059 0.000 2.172 216 K HA 0.430 4.750 4.320 0.000 0.000 0.276 216 K C 0.201 176.905 176.600 0.174 0.000 1.013 216 K CA -0.799 55.560 56.287 0.122 0.000 0.913 216 K CB 0.930 33.499 32.500 0.115 0.000 1.055 216 K HN 0.227 nan 8.250 nan 0.000 0.461 217 I N 3.190 123.915 120.570 0.257 0.000 2.325 217 I HA 0.183 4.353 4.170 0.000 0.000 0.291 217 I C 0.278 176.674 176.117 0.465 0.000 1.019 217 I CA -0.697 60.791 61.300 0.314 0.000 1.302 217 I CB 0.568 38.710 38.000 0.238 0.000 1.401 217 I HN 0.406 nan 8.210 nan 0.000 0.485 218 V N 0.000 120.130 119.914 0.360 0.000 2.409 218 V HA 0.000 4.120 4.120 0.000 0.000 0.244 218 V CA 0.000 62.461 62.300 0.268 0.000 1.235 218 V CB 0.000 31.907 31.823 0.140 0.000 1.184 218 V HN 0.000 nan 8.190 nan 0.000 0.556