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 3iu4_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLKESGPGL VAPSQSLSIT cTVSGFSLSR YSVHWVRQPP GKGLEWLGMI DATA SEQUENCE WGGGSTDYNS ALKSRLSISK DNSKSQVFLK LQTDDTAMYY cARSGVRXFA DATA SEQUENCE YWGQGTLVTV SAASTKGPSV FPLAPSSKXX XXGTAALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKKV EPA 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 0.000 176.007 176.094 -0.145 0.000 1.182 2 V CA 0.000 62.126 62.300 -0.290 0.000 1.235 2 V CB 0.000 31.200 31.823 -1.038 0.000 1.184 3 Q N 3.694 123.492 119.800 -0.004 0.000 2.340 3 Q HA 0.846 5.185 4.340 -0.001 0.000 0.276 3 Q C -1.949 174.095 176.000 0.073 0.000 1.048 3 Q CA -0.817 55.010 55.803 0.040 0.000 0.832 3 Q CB 3.308 32.054 28.738 0.014 0.000 1.373 3 Q HN 0.591 nan 8.270 nan 0.000 0.409 4 L N 1.468 122.737 121.223 0.077 0.000 2.422 4 L HA 0.619 4.958 4.340 -0.001 0.000 0.264 4 L C -1.018 175.875 176.870 0.039 0.000 0.984 4 L CA -0.452 54.415 54.840 0.045 0.000 0.819 4 L CB 2.247 44.331 42.059 0.041 0.000 1.330 4 L HN 0.409 nan 8.230 nan 0.000 0.410 5 K N 1.753 122.157 120.400 0.007 0.000 2.565 5 K HA 0.561 4.881 4.320 -0.001 0.000 0.249 5 K C -1.339 175.275 176.600 0.023 0.000 0.958 5 K CA -0.603 55.699 56.287 0.025 0.000 0.806 5 K CB 1.703 34.212 32.500 0.016 0.000 1.194 5 K HN 0.547 nan 8.250 nan 0.000 0.434 6 E N 0.974 121.208 120.200 0.056 0.000 2.313 6 E HA 0.301 4.651 4.350 -0.001 0.000 0.272 6 E C -1.086 175.554 176.600 0.067 0.000 1.038 6 E CA -0.334 56.123 56.400 0.096 0.000 0.863 6 E CB 1.774 31.567 29.700 0.155 0.000 1.060 6 E HN 0.359 nan 8.360 nan 0.000 0.402 7 S N 1.069 116.813 115.700 0.072 0.000 2.659 7 S HA 0.780 5.250 4.470 -0.001 0.000 0.312 7 S C -0.328 174.289 174.600 0.029 0.000 1.114 7 S CA -0.823 57.400 58.200 0.037 0.000 1.063 7 S CB 1.565 64.786 63.200 0.035 0.000 0.996 7 S HN 0.598 nan 8.310 nan 0.000 0.478 8 G N 2.049 110.846 108.800 -0.006 0.000 2.798 8 G HA2 0.696 4.655 3.960 -0.001 0.000 0.286 8 G HA3 0.696 4.655 3.960 -0.001 0.000 0.286 8 G C -2.316 172.548 174.900 -0.060 0.000 1.389 8 G CA -1.241 43.833 45.100 -0.044 0.000 0.894 8 G HN 0.445 nan 8.290 nan 0.000 0.488 9 P HA 0.152 nan 4.420 nan 0.000 0.235 9 P C 1.399 178.652 177.300 -0.079 0.000 1.177 9 P CA 1.375 64.431 63.100 -0.073 0.000 0.785 9 P CB 0.801 32.455 31.700 -0.078 0.000 0.885 10 G N 0.545 109.292 108.800 -0.089 0.000 5.347 10 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.299 10 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.299 10 G C -0.452 174.397 174.900 -0.085 0.000 1.492 10 G CA 0.143 45.181 45.100 -0.104 0.000 0.991 10 G HN 0.479 nan 8.290 nan 0.000 0.749 11 L N 1.283 122.470 121.223 -0.061 0.000 2.322 11 L HA 0.809 5.149 4.340 -0.001 0.000 0.279 11 L C -0.073 176.788 176.870 -0.015 0.000 1.036 11 L CA -0.776 54.052 54.840 -0.021 0.000 0.807 11 L CB 2.013 44.090 42.059 0.029 0.000 1.226 11 L HN 0.531 nan 8.230 nan 0.000 0.433 12 V N 4.198 124.109 119.914 -0.004 0.000 2.656 12 V HA 0.750 4.870 4.120 -0.001 0.000 0.307 12 V C 0.083 176.188 176.094 0.017 0.000 1.051 12 V CA -0.784 61.507 62.300 -0.015 0.000 0.893 12 V CB 1.604 33.399 31.823 -0.046 0.000 0.999 12 V HN 0.973 nan 8.190 nan 0.000 0.426 13 A N 6.687 129.516 122.820 0.015 0.000 2.351 13 A HA 0.712 5.031 4.320 -0.001 0.000 0.257 13 A C -2.482 175.110 177.584 0.013 0.000 1.087 13 A CA -1.259 50.793 52.037 0.025 0.000 0.798 13 A CB -0.046 18.965 19.000 0.019 0.000 1.033 13 A HN 0.627 nan 8.150 nan 0.000 0.488 14 P HA 0.119 nan 4.420 nan 0.000 0.268 14 P C 0.654 177.955 177.300 0.001 0.000 1.205 14 P CA 1.431 64.539 63.100 0.013 0.000 0.771 14 P CB 1.003 32.714 31.700 0.018 0.000 0.858 15 S N -0.191 115.506 115.700 -0.006 0.000 2.319 15 S HA -0.210 4.259 4.470 -0.001 0.000 0.253 15 S C 0.323 174.909 174.600 -0.024 0.000 1.235 15 S CA 0.729 58.921 58.200 -0.014 0.000 1.388 15 S CB -2.126 61.068 63.200 -0.010 0.000 1.723 15 S HN 0.576 nan 8.310 nan 0.000 0.611 16 Q N 1.086 120.871 119.800 -0.026 0.000 2.162 16 Q HA 0.753 5.093 4.340 -0.001 0.000 0.197 16 Q C -0.117 175.850 176.000 -0.056 0.000 1.013 16 Q CA -0.372 55.409 55.803 -0.037 0.000 1.040 16 Q CB 0.888 29.608 28.738 -0.031 0.000 1.114 16 Q HN 0.407 nan 8.270 nan 0.000 0.547 17 S N 0.233 115.892 115.700 -0.069 0.000 2.690 17 S HA 0.535 5.005 4.470 -0.001 0.000 0.291 17 S C -1.015 173.513 174.600 -0.120 0.000 1.138 17 S CA -0.681 57.461 58.200 -0.096 0.000 1.013 17 S CB 0.900 64.043 63.200 -0.096 0.000 1.053 17 S HN 0.378 nan 8.310 nan 0.000 0.539 18 L N 1.668 122.791 121.223 -0.166 0.000 2.341 18 L HA 0.745 5.084 4.340 -0.001 0.000 0.278 18 L C -0.513 176.219 176.870 -0.229 0.000 1.005 18 L CA -0.079 54.629 54.840 -0.220 0.000 0.818 18 L CB 1.778 43.643 42.059 -0.324 0.000 1.259 18 L HN 0.574 nan 8.230 nan 0.000 0.418 19 S N 5.713 121.298 115.700 -0.192 0.000 2.519 19 S HA 0.798 5.268 4.470 -0.001 0.000 0.309 19 S C -0.880 173.633 174.600 -0.145 0.000 1.100 19 S CA -0.550 57.556 58.200 -0.157 0.000 1.059 19 S CB 0.540 63.684 63.200 -0.092 0.000 1.008 19 S HN 0.565 nan 8.310 nan 0.000 0.478 20 I N 3.489 123.958 120.570 -0.168 0.000 2.545 20 I HA 0.337 4.507 4.170 -0.001 0.000 0.292 20 I C -0.226 175.956 176.117 0.108 0.000 1.040 20 I CA -0.611 60.640 61.300 -0.081 0.000 1.068 20 I CB 2.594 40.474 38.000 -0.201 0.000 1.251 20 I HN 0.455 nan 8.210 nan 0.000 0.424 21 T N 4.190 118.845 114.554 0.167 0.000 2.795 21 T HA 0.210 4.560 4.350 -0.001 0.000 0.282 21 T C -0.708 174.059 174.700 0.112 0.000 0.980 21 T CA -0.289 61.871 62.100 0.101 0.000 1.012 21 T CB 1.112 70.053 68.868 0.121 0.000 0.936 21 T HN 0.629 nan 8.240 nan 0.000 0.457 22 c N 4.717 123.333 118.600 0.026 0.000 2.271 22 c HA 0.614 5.183 4.570 -0.001 0.000 0.323 22 c C 0.387 174.389 174.090 -0.147 0.000 1.245 22 c CA -0.359 55.944 56.329 -0.042 0.000 1.548 22 c CB -1.146 41.252 42.510 -0.186 0.000 2.214 22 c HN 0.901 nan 8.230 nan 0.000 0.477 23 T N 5.823 120.315 114.554 -0.103 0.000 2.799 23 T HA 0.551 4.900 4.350 -0.001 0.000 0.286 23 T C 0.074 174.705 174.700 -0.116 0.000 0.973 23 T CA -0.273 61.755 62.100 -0.120 0.000 1.035 23 T CB 1.132 69.954 68.868 -0.078 0.000 0.932 23 T HN 0.969 nan 8.240 nan 0.000 0.469 24 V N 0.871 120.680 119.914 -0.175 0.000 3.046 24 V HA 1.030 5.150 4.120 -0.001 0.000 0.316 24 V C -0.351 175.565 176.094 -0.296 0.000 1.104 24 V CA -0.919 61.250 62.300 -0.219 0.000 1.006 24 V CB 1.961 33.572 31.823 -0.354 0.000 1.058 24 V HN 0.998 nan 8.190 nan 0.000 0.440 25 S N 0.008 115.541 115.700 -0.279 0.000 2.596 25 S HA 0.839 5.309 4.470 -0.001 0.000 0.270 25 S C 0.525 175.011 174.600 -0.189 0.000 1.155 25 S CA 0.221 58.273 58.200 -0.247 0.000 0.827 25 S CB 1.101 64.225 63.200 -0.127 0.000 1.130 25 S HN 2.807 nan 8.310 nan 0.000 0.467 26 G N 0.038 108.754 108.800 -0.140 0.000 2.175 26 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.244 26 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.244 26 G C -0.131 174.791 174.900 0.037 0.000 0.982 26 G CA 0.613 45.687 45.100 -0.043 0.000 0.641 26 G HN 2.094 nan 8.290 nan 0.000 0.527 27 F N -1.350 118.508 119.950 -0.152 0.000 2.770 27 F HA 0.777 5.304 4.527 -0.001 0.000 0.313 27 F C -0.503 175.275 175.800 -0.037 0.000 1.154 27 F CA -0.853 57.062 58.000 -0.142 0.000 0.923 27 F CB 0.995 39.750 39.000 -0.408 0.000 1.301 27 F HN 0.448 nan 8.300 nan 0.000 0.449 28 S N 1.730 117.539 115.700 0.181 0.000 2.457 28 S HA 0.459 4.928 4.470 -0.001 0.000 0.289 28 S C 0.582 175.327 174.600 0.242 0.000 1.163 28 S CA -0.750 57.506 58.200 0.093 0.000 1.078 28 S CB 0.806 64.093 63.200 0.144 0.000 0.987 28 S HN 0.805 nan 8.310 nan 0.000 0.482 29 L N 4.355 125.608 121.223 0.051 0.000 2.362 29 L HA -0.050 4.289 4.340 -0.001 0.000 0.219 29 L C 2.668 179.655 176.870 0.196 0.000 1.134 29 L CA 1.159 56.107 54.840 0.179 0.000 0.807 29 L CB -0.541 41.556 42.059 0.062 0.000 0.927 29 L HN 0.869 nan 8.230 nan 0.000 0.447 30 S N -0.289 115.496 115.700 0.142 0.000 2.447 30 S HA -0.136 4.333 4.470 -0.001 0.000 0.233 30 S C 1.882 176.554 174.600 0.119 0.000 1.006 30 S CA 0.592 58.862 58.200 0.117 0.000 0.957 30 S CB -0.170 63.077 63.200 0.078 0.000 0.773 30 S HN 0.458 nan 8.310 nan 0.000 0.507 31 R N -0.740 119.853 120.500 0.154 0.000 2.397 31 R HA 0.375 4.715 4.340 -0.001 0.000 0.241 31 R C -0.896 175.284 176.300 -0.199 0.000 0.914 31 R CA 0.001 56.095 56.100 -0.009 0.000 1.071 31 R CB 0.363 30.610 30.300 -0.088 0.000 1.116 31 R HN 0.429 nan 8.270 nan 0.000 0.524 32 Y N -1.013 119.382 120.300 0.159 0.000 2.553 32 Y HA 0.294 4.843 4.550 -0.001 0.000 0.347 32 Y C 0.080 176.035 175.900 0.091 0.000 1.019 32 Y CA -0.864 57.293 58.100 0.096 0.000 1.032 32 Y CB 2.079 40.544 38.460 0.010 0.000 1.284 32 Y HN -0.217 nan 8.280 nan 0.000 0.466 33 S N 1.100 116.899 115.700 0.165 0.000 2.584 33 S HA 0.605 5.075 4.470 -0.001 0.000 0.273 33 S C -0.753 173.886 174.600 0.065 0.000 1.311 33 S CA -0.663 57.544 58.200 0.012 0.000 1.034 33 S CB 0.997 64.061 63.200 -0.226 0.000 0.939 33 S HN 0.330 nan 8.310 nan 0.000 0.513 34 V N 3.573 123.471 119.914 -0.026 0.000 2.604 34 V HA 0.430 4.550 4.120 -0.001 0.000 0.305 34 V C -0.408 175.584 176.094 -0.168 0.000 1.043 34 V CA -0.687 61.581 62.300 -0.053 0.000 0.888 34 V CB 1.604 33.384 31.823 -0.071 0.000 0.995 34 V HN 0.853 nan 8.190 nan 0.000 0.429 35 H N 1.703 120.606 119.070 -0.279 0.000 2.670 35 H HA 0.430 4.985 4.556 -0.001 0.000 0.361 35 H C -1.549 173.504 175.328 -0.459 0.000 1.169 35 H CA -0.541 55.390 56.048 -0.195 0.000 1.198 35 H CB 2.289 31.946 29.762 -0.176 0.000 1.700 35 H HN 0.591 nan 8.280 nan 0.000 0.542 36 W N 1.168 122.411 121.300 -0.094 0.000 2.632 36 W HA 0.491 5.151 4.660 -0.000 0.000 0.328 36 W C -0.841 175.570 176.519 -0.179 0.000 1.044 36 W CA -0.419 56.864 57.345 -0.105 0.000 1.225 36 W CB 1.636 31.058 29.460 -0.062 0.000 1.396 36 W HN 0.123 nan 8.180 nan 0.000 0.499 37 V N 3.768 123.777 119.914 0.158 0.000 2.841 37 V HA 0.633 4.753 4.120 -0.001 0.000 0.310 37 V C -0.363 175.869 176.094 0.229 0.000 1.090 37 V CA -1.330 61.048 62.300 0.129 0.000 0.930 37 V CB 2.056 33.929 31.823 0.084 0.000 1.014 37 V HN 0.614 nan 8.190 nan 0.000 0.425 38 R N 2.653 123.195 120.500 0.070 0.000 2.867 38 R HA 0.860 5.200 4.340 -0.001 0.000 0.268 38 R C -1.179 175.110 176.300 -0.018 0.000 1.014 38 R CA -0.984 55.028 56.100 -0.146 0.000 0.946 38 R CB 2.345 32.175 30.300 -0.782 0.000 1.208 38 R HN 0.623 nan 8.270 nan 0.000 0.477 39 Q N 1.461 121.228 119.800 -0.055 0.000 2.374 39 Q HA 0.376 4.715 4.340 -0.001 0.000 0.250 39 Q C -2.677 173.310 176.000 -0.022 0.000 0.918 39 Q CA -2.023 53.803 55.803 0.038 0.000 0.778 39 Q CB 2.532 31.379 28.738 0.183 0.000 1.328 39 Q HN 0.449 nan 8.270 nan 0.000 0.445 40 P HA 0.088 nan 4.420 nan 0.000 0.267 40 P C -2.551 174.761 177.300 0.020 0.000 1.200 40 P CA -0.820 62.278 63.100 -0.003 0.000 0.772 40 P CB 0.072 31.780 31.700 0.012 0.000 0.855 41 P HA -0.013 nan 4.420 nan 0.000 0.260 41 P C 1.001 178.324 177.300 0.038 0.000 1.185 41 P CA 1.660 64.780 63.100 0.034 0.000 0.763 41 P CB -0.203 31.522 31.700 0.041 0.000 0.776 42 G N 2.090 110.912 108.800 0.036 0.000 2.184 42 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.264 42 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.264 42 G C 0.326 175.244 174.900 0.030 0.000 0.975 42 G CA 0.166 45.287 45.100 0.034 0.000 0.642 42 G HN 0.518 nan 8.290 nan 0.000 0.536 43 K N -0.466 119.953 120.400 0.032 0.000 2.400 43 K HA 0.667 4.987 4.320 -0.001 0.000 0.249 43 K C 1.111 177.731 176.600 0.033 0.000 1.069 43 K CA -0.437 55.868 56.287 0.031 0.000 0.965 43 K CB 0.878 33.397 32.500 0.032 0.000 1.365 43 K HN 0.207 nan 8.250 nan 0.000 0.539 44 G N 0.219 109.041 108.800 0.037 0.000 2.606 44 G HA2 0.541 4.501 3.960 -0.001 0.000 0.262 44 G HA3 0.541 4.501 3.960 -0.001 0.000 0.262 44 G C -0.858 174.079 174.900 0.062 0.000 1.394 44 G CA -0.725 44.400 45.100 0.042 0.000 1.044 44 G HN 0.261 nan 8.290 nan 0.000 0.553 45 L N -0.355 120.918 121.223 0.083 0.000 2.346 45 L HA 0.541 4.881 4.340 -0.001 0.000 0.274 45 L C -0.299 176.658 176.870 0.145 0.000 1.007 45 L CA -0.532 54.383 54.840 0.125 0.000 0.818 45 L CB 2.235 44.386 42.059 0.152 0.000 1.284 45 L HN 0.566 nan 8.230 nan 0.000 0.424 46 E N 1.957 122.246 120.200 0.148 0.000 2.216 46 E HA 0.159 4.508 4.350 -0.001 0.000 0.260 46 E C -1.653 175.071 176.600 0.206 0.000 0.880 46 E CA -0.750 55.748 56.400 0.163 0.000 0.765 46 E CB 1.416 31.169 29.700 0.088 0.000 1.174 46 E HN 0.487 nan 8.360 nan 0.000 0.417 47 W N 6.530 127.884 121.300 0.090 0.000 2.238 47 W HA 0.230 4.890 4.660 0.000 0.000 0.321 47 W C -0.486 176.106 176.519 0.122 0.000 1.293 47 W CA -0.141 57.255 57.345 0.085 0.000 1.204 47 W CB 0.618 30.152 29.460 0.123 0.000 1.167 47 W HN 0.665 nan 8.180 nan 0.000 0.553 48 L N 4.938 125.704 121.223 -0.761 0.000 2.445 48 L HA 0.554 4.893 4.340 -0.001 0.000 0.207 48 L C 1.189 177.430 176.870 -1.048 0.000 1.053 48 L CA 0.481 54.942 54.840 -0.632 0.000 0.841 48 L CB -0.451 41.481 42.059 -0.211 0.000 1.074 48 L HN 0.646 nan 8.230 nan 0.000 0.479 49 G N 0.262 108.243 108.800 -1.364 0.000 2.338 49 G HA2 0.492 4.452 3.960 -0.001 0.000 0.295 49 G HA3 0.492 4.452 3.960 -0.001 0.000 0.295 49 G C -1.578 173.252 174.900 -0.116 0.000 1.461 49 G CA -0.504 44.205 45.100 -0.652 0.000 0.817 49 G HN -0.046 nan 8.290 nan 0.000 0.556 50 M N -0.595 119.019 119.600 0.023 0.000 2.569 50 M HA 0.861 5.341 4.480 -0.001 0.000 0.279 50 M C -1.883 174.337 176.300 -0.134 0.000 1.253 50 M CA -1.107 54.064 55.300 -0.215 0.000 0.867 50 M CB 2.707 34.851 32.600 -0.760 0.000 1.727 50 M HN 0.659 nan 8.290 nan 0.000 0.467 51 I N 1.928 122.418 120.570 -0.133 0.000 2.447 51 I HA 0.553 4.723 4.170 -0.001 0.000 0.287 51 I C -1.551 174.559 176.117 -0.011 0.000 1.023 51 I CA -0.290 61.022 61.300 0.020 0.000 1.083 51 I CB 1.381 39.463 38.000 0.138 0.000 1.245 51 I HN 0.844 nan 8.210 nan 0.000 0.434 52 W N 4.990 126.296 121.300 0.010 0.000 2.129 52 W HA 0.390 5.050 4.660 -0.001 0.000 0.349 52 W C 1.673 178.220 176.519 0.047 0.000 1.279 52 W CA 0.434 57.793 57.345 0.022 0.000 1.306 52 W CB 0.454 29.920 29.460 0.010 0.000 1.140 52 W HN 0.662 nan 8.180 nan 0.000 0.613 53 G N 0.611 109.597 108.800 0.310 0.000 2.505 53 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 53 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 53 G C 1.536 176.543 174.900 0.178 0.000 1.145 53 G CA 1.152 46.376 45.100 0.207 0.000 0.761 53 G HN 0.767 nan 8.290 nan 0.000 0.571 54 G N -0.770 108.142 108.800 0.185 0.000 2.650 54 G HA2 0.352 4.312 3.960 -0.001 0.000 0.214 54 G HA3 0.352 4.312 3.960 -0.001 0.000 0.214 54 G C 1.214 176.181 174.900 0.111 0.000 1.136 54 G CA 0.935 46.102 45.100 0.112 0.000 0.789 54 G HN 1.534 nan 8.290 nan 0.000 0.536 55 G N -1.119 107.780 108.800 0.165 0.000 2.336 55 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.194 55 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.194 55 G C 0.527 175.516 174.900 0.148 0.000 0.999 55 G CA 0.203 45.387 45.100 0.140 0.000 0.669 55 G HN 0.534 nan 8.290 nan 0.000 0.482 56 S N 1.100 116.895 115.700 0.158 0.000 2.584 56 S HA 0.596 5.066 4.470 -0.001 0.000 0.270 56 S C 0.582 175.344 174.600 0.270 0.000 1.346 56 S CA 0.796 59.080 58.200 0.140 0.000 1.018 56 S CB 1.279 64.469 63.200 -0.018 0.000 0.899 56 S HN 1.283 nan 8.310 nan 0.000 0.542 57 T N -0.845 113.787 114.554 0.129 0.000 2.906 57 T HA 0.717 5.066 4.350 -0.001 0.000 0.295 57 T C -1.416 173.188 174.700 -0.160 0.000 1.075 57 T CA -0.920 61.156 62.100 -0.040 0.000 1.005 57 T CB 1.961 70.677 68.868 -0.252 0.000 1.136 57 T HN 0.459 nan 8.240 nan 0.000 0.498 58 D N -0.497 119.743 120.400 -0.267 0.000 2.756 58 D HA 0.576 5.216 4.640 -0.001 0.000 0.226 58 D C -1.874 174.265 176.300 -0.270 0.000 1.186 58 D CA -0.380 53.518 54.000 -0.169 0.000 0.845 58 D CB 1.468 42.414 40.800 0.243 0.000 1.610 58 D HN 0.558 nan 8.370 nan 0.000 0.465 59 Y N 0.723 121.128 120.300 0.176 0.000 2.545 59 Y HA 0.396 4.946 4.550 -0.000 0.000 0.348 59 Y C 0.525 176.456 175.900 0.052 0.000 1.002 59 Y CA -1.227 56.858 58.100 -0.025 0.000 1.039 59 Y CB 1.168 39.609 38.460 -0.031 0.000 1.271 59 Y HN 0.275 nan 8.280 nan 0.000 0.467 60 N N 0.518 119.239 118.700 0.034 0.000 2.483 60 N HA -0.004 4.736 4.740 -0.001 0.000 0.264 60 N C 0.585 176.200 175.510 0.174 0.000 1.197 60 N CA 0.563 53.734 53.050 0.202 0.000 0.927 60 N CB 1.168 39.703 38.487 0.080 0.000 1.065 60 N HN 0.710 nan 8.380 nan 0.000 0.461 61 S N 2.785 118.604 115.700 0.197 0.000 2.419 61 S HA -0.118 4.351 4.470 -0.001 0.000 0.233 61 S C 1.756 176.415 174.600 0.098 0.000 1.016 61 S CA 1.045 59.328 58.200 0.140 0.000 0.974 61 S CB -0.166 63.112 63.200 0.131 0.000 0.786 61 S HN 0.758 nan 8.310 nan 0.000 0.492 62 A N 1.033 123.914 122.820 0.102 0.000 2.186 62 A HA 0.049 4.369 4.320 -0.001 0.000 0.219 62 A C 1.774 179.385 177.584 0.044 0.000 1.159 62 A CA 0.876 52.957 52.037 0.073 0.000 0.680 62 A CB -0.561 18.488 19.000 0.082 0.000 0.787 62 A HN 0.506 nan 8.150 nan 0.000 0.467 63 L N -1.828 119.413 121.223 0.030 0.000 2.592 63 L HA 0.080 4.419 4.340 -0.001 0.000 0.227 63 L C 0.271 177.130 176.870 -0.018 0.000 1.127 63 L CA 0.100 54.934 54.840 -0.010 0.000 0.884 63 L CB -0.133 41.892 42.059 -0.056 0.000 1.065 63 L HN 0.326 nan 8.230 nan 0.000 0.457 64 K N 0.228 120.633 120.400 0.009 0.000 3.150 64 K HA -0.218 4.102 4.320 -0.001 0.000 0.267 64 K C 0.643 177.234 176.600 -0.015 0.000 1.028 64 K CA 0.439 56.731 56.287 0.007 0.000 0.753 64 K CB -1.640 30.864 32.500 0.006 0.000 1.288 64 K HN 0.329 nan 8.250 nan 0.000 0.473 65 S N -2.243 113.442 115.700 -0.025 0.000 3.257 65 S HA -0.289 4.180 4.470 -0.001 0.000 0.300 65 S C 1.131 175.655 174.600 -0.127 0.000 1.275 65 S CA 1.757 59.917 58.200 -0.065 0.000 1.023 65 S CB -0.744 62.444 63.200 -0.020 0.000 1.180 65 S HN 0.569 nan 8.310 nan 0.000 0.660 66 R N -0.322 120.104 120.500 -0.123 0.000 2.235 66 R HA 0.133 4.473 4.340 -0.001 0.000 0.213 66 R C 0.768 176.940 176.300 -0.214 0.000 1.059 66 R CA 0.786 56.804 56.100 -0.135 0.000 0.997 66 R CB -0.054 30.187 30.300 -0.099 0.000 0.884 66 R HN 0.499 nan 8.270 nan 0.000 0.462 67 L N 0.527 121.559 121.223 -0.317 0.000 2.317 67 L HA 0.306 4.646 4.340 -0.001 0.000 0.281 67 L C -0.445 175.973 176.870 -0.755 0.000 1.024 67 L CA -0.236 54.340 54.840 -0.441 0.000 0.810 67 L CB 1.859 43.677 42.059 -0.401 0.000 1.240 67 L HN -0.045 nan 8.230 nan 0.000 0.427 68 S N 4.393 119.769 115.700 -0.539 0.000 2.632 68 S HA 0.840 5.310 4.470 -0.001 0.000 0.289 68 S C -0.684 173.840 174.600 -0.128 0.000 1.115 68 S CA -0.817 57.112 58.200 -0.452 0.000 0.889 68 S CB 1.532 64.620 63.200 -0.186 0.000 1.116 68 S HN 0.560 nan 8.310 nan 0.000 0.486 69 I N 1.766 122.451 120.570 0.193 0.000 2.619 69 I HA 0.593 4.762 4.170 -0.001 0.000 0.292 69 I C -0.293 175.972 176.117 0.246 0.000 1.100 69 I CA -0.436 60.994 61.300 0.217 0.000 1.043 69 I CB 2.497 40.707 38.000 0.350 0.000 1.239 69 I HN 0.964 nan 8.210 nan 0.000 0.420 70 S N 4.968 120.824 115.700 0.259 0.000 2.704 70 S HA 0.873 5.343 4.470 -0.001 0.000 0.296 70 S C -1.055 173.764 174.600 0.366 0.000 1.138 70 S CA -0.793 57.567 58.200 0.266 0.000 0.875 70 S CB 2.694 66.010 63.200 0.194 0.000 1.151 70 S HN 0.727 nan 8.310 nan 0.000 0.500 71 K N -0.453 120.138 120.400 0.318 0.000 2.555 71 K HA 0.624 4.944 4.320 -0.001 0.000 0.279 71 K C -2.249 174.519 176.600 0.279 0.000 0.986 71 K CA -0.781 55.688 56.287 0.304 0.000 0.880 71 K CB 1.623 34.223 32.500 0.168 0.000 1.474 71 K HN 0.462 nan 8.250 nan 0.000 0.433 72 D N 0.752 121.299 120.400 0.244 0.000 2.408 72 D HA 0.249 4.889 4.640 -0.001 0.000 0.261 72 D C -0.207 176.146 176.300 0.088 0.000 1.190 72 D CA -0.437 53.671 54.000 0.180 0.000 0.910 72 D CB 0.851 41.798 40.800 0.245 0.000 1.097 72 D HN 0.576 nan 8.370 nan 0.000 0.522 73 N N 0.947 119.689 118.700 0.070 0.000 2.094 73 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 73 N C 1.781 177.298 175.510 0.012 0.000 1.023 73 N CA 1.521 54.592 53.050 0.036 0.000 0.857 73 N CB -0.122 38.394 38.487 0.048 0.000 1.013 73 N HN 0.536 nan 8.380 nan 0.000 0.426 74 S N 0.014 115.730 115.700 0.026 0.000 2.419 74 S HA -0.022 4.448 4.470 -0.001 0.000 0.233 74 S C 1.284 175.885 174.600 0.002 0.000 1.016 74 S CA 0.877 59.084 58.200 0.013 0.000 0.974 74 S CB 0.074 63.287 63.200 0.022 0.000 0.786 74 S HN 0.097 nan 8.310 nan 0.000 0.492 75 K N 0.645 121.052 120.400 0.012 0.000 2.387 75 K HA 0.367 4.687 4.320 -0.001 0.000 0.203 75 K C 0.254 176.827 176.600 -0.044 0.000 1.030 75 K CA 0.175 56.463 56.287 0.001 0.000 1.099 75 K CB 0.352 32.881 32.500 0.048 0.000 0.863 75 K HN 0.312 nan 8.250 nan 0.000 0.529 76 S N 1.609 117.265 115.700 -0.074 0.000 3.682 76 S HA -0.177 4.292 4.470 -0.001 0.000 0.354 76 S C -0.323 174.177 174.600 -0.166 0.000 1.034 76 S CA 0.736 58.845 58.200 -0.152 0.000 1.084 76 S CB -1.089 61.990 63.200 -0.201 0.000 0.903 76 S HN 0.457 nan 8.310 nan 0.000 0.470 77 Q N -0.238 119.470 119.800 -0.153 0.000 2.353 77 Q HA 0.702 5.041 4.340 -0.001 0.000 0.268 77 Q C -0.578 175.163 176.000 -0.432 0.000 1.045 77 Q CA -0.718 54.877 55.803 -0.348 0.000 0.811 77 Q CB 2.323 30.816 28.738 -0.408 0.000 1.305 77 Q HN 0.227 nan 8.270 nan 0.000 0.447 78 V N 2.630 122.264 119.914 -0.466 0.000 2.715 78 V HA 0.566 4.686 4.120 -0.001 0.000 0.310 78 V C -1.143 174.754 176.094 -0.328 0.000 1.054 78 V CA -0.645 61.524 62.300 -0.219 0.000 0.928 78 V CB 1.335 33.176 31.823 0.029 0.000 1.007 78 V HN 0.581 nan 8.190 nan 0.000 0.437 79 F N 3.871 123.986 119.950 0.274 0.000 2.493 79 F HA 0.618 5.145 4.527 -0.001 0.000 0.329 79 F C -0.182 175.604 175.800 -0.023 0.000 1.126 79 F CA -0.501 57.579 58.000 0.134 0.000 0.937 79 F CB 1.759 40.785 39.000 0.043 0.000 1.146 79 F HN 0.310 nan 8.300 nan 0.000 0.442 80 L N 4.273 125.354 121.223 -0.235 0.000 2.322 80 L HA 0.624 4.964 4.340 -0.001 0.000 0.279 80 L C -0.856 175.792 176.870 -0.370 0.000 1.036 80 L CA -0.488 53.953 54.840 -0.665 0.000 0.807 80 L CB 1.387 42.472 42.059 -1.624 0.000 1.226 80 L HN 0.705 nan 8.230 nan 0.000 0.433 81 K N 4.654 124.868 120.400 -0.310 0.000 2.427 81 K HA 0.748 5.068 4.320 -0.001 0.000 0.252 81 K C -1.984 174.453 176.600 -0.271 0.000 0.931 81 K CA -0.614 55.528 56.287 -0.241 0.000 0.793 81 K CB 1.699 34.102 32.500 -0.162 0.000 1.211 81 K HN 0.561 nan 8.250 nan 0.000 0.426 82 L N 2.262 123.465 121.223 -0.034 0.000 2.700 82 L HA 0.285 4.625 4.340 -0.001 0.000 0.255 82 L C -1.264 175.605 176.870 -0.000 0.000 0.933 82 L CA -0.496 54.332 54.840 -0.021 0.000 0.920 82 L CB 2.190 44.231 42.059 -0.030 0.000 1.472 82 L HN 0.721 nan 8.230 nan 0.000 0.426 83 Q N -0.421 119.388 119.800 0.014 0.000 3.022 83 Q HA 0.421 4.760 4.340 -0.001 0.000 0.313 83 Q C 0.613 176.636 176.000 0.037 0.000 1.018 83 Q CA -0.176 55.641 55.803 0.023 0.000 0.799 83 Q CB 1.181 29.930 28.738 0.018 0.000 1.498 83 Q HN 0.678 nan 8.270 nan 0.000 0.494 84 T N 0.320 114.897 114.554 0.040 0.000 2.759 84 T HA -0.157 4.193 4.350 -0.001 0.000 0.269 84 T C 0.709 175.441 174.700 0.054 0.000 1.042 84 T CA 2.097 64.227 62.100 0.050 0.000 1.140 84 T CB -0.150 68.745 68.868 0.046 0.000 0.864 84 T HN 0.326 nan 8.240 nan 0.000 0.455 85 D N 1.008 121.436 120.400 0.047 0.000 2.350 85 D HA -0.026 4.614 4.640 -0.001 0.000 0.216 85 D C 1.462 177.797 176.300 0.058 0.000 0.968 85 D CA 0.626 54.654 54.000 0.046 0.000 0.894 85 D CB -0.210 40.613 40.800 0.038 0.000 0.909 85 D HN 0.547 nan 8.370 nan 0.000 0.520 86 D N -0.122 120.323 120.400 0.075 0.000 2.349 86 D HA -0.023 4.617 4.640 -0.001 0.000 0.215 86 D C 0.211 176.620 176.300 0.182 0.000 1.016 86 D CA 0.303 54.382 54.000 0.132 0.000 0.870 86 D CB 0.105 40.973 40.800 0.113 0.000 0.917 86 D HN 0.011 nan 8.370 nan 0.000 0.524 87 T N 1.591 116.216 114.554 0.120 0.000 2.829 87 T HA 0.399 4.749 4.350 -0.001 0.000 0.293 87 T C 0.193 174.950 174.700 0.096 0.000 0.970 87 T CA 0.118 62.291 62.100 0.121 0.000 1.168 87 T CB 0.670 69.592 68.868 0.090 0.000 0.911 87 T HN 0.164 nan 8.240 nan 0.000 0.535 88 A N 4.030 126.925 122.820 0.124 0.000 2.549 88 A HA 0.611 4.930 4.320 -0.001 0.000 0.291 88 A C -0.965 176.602 177.584 -0.028 0.000 1.034 88 A CA -0.956 51.059 52.037 -0.038 0.000 0.655 88 A CB 0.946 19.773 19.000 -0.288 0.000 1.299 88 A HN 0.743 nan 8.150 nan 0.000 0.427 89 M N 1.038 120.559 119.600 -0.131 0.000 2.185 89 M HA 0.607 5.087 4.480 -0.001 0.000 0.357 89 M C -1.675 174.406 176.300 -0.365 0.000 1.260 89 M CA 0.274 55.463 55.300 -0.186 0.000 1.124 89 M CB 0.239 32.698 32.600 -0.236 0.000 1.600 89 M HN 0.564 nan 8.290 nan 0.000 0.467 90 Y N 4.131 124.290 120.300 -0.235 0.000 2.352 90 Y HA 0.468 5.018 4.550 -0.001 0.000 0.339 90 Y C -1.319 174.518 175.900 -0.105 0.000 0.992 90 Y CA -0.346 57.728 58.100 -0.042 0.000 1.100 90 Y CB 1.135 39.626 38.460 0.052 0.000 1.192 90 Y HN 0.519 nan 8.280 nan 0.000 0.458 91 Y N 1.838 122.354 120.300 0.359 0.000 2.446 91 Y HA 0.524 5.074 4.550 0.000 0.000 0.345 91 Y C 0.042 175.944 175.900 0.003 0.000 0.984 91 Y CA -1.445 56.798 58.100 0.238 0.000 1.058 91 Y CB 1.326 39.985 38.460 0.333 0.000 1.220 91 Y HN 0.689 nan 8.280 nan 0.000 0.455 92 c N 0.770 119.247 118.600 -0.205 0.000 2.365 92 c HA 1.018 5.587 4.570 -0.001 0.000 0.349 92 c C 0.039 173.864 174.090 -0.443 0.000 1.191 92 c CA -0.754 55.102 56.329 -0.788 0.000 2.114 92 c CB 0.264 42.010 42.510 -1.274 0.000 2.367 92 c HN 1.012 nan 8.230 nan 0.000 0.530 93 A N 2.236 124.722 122.820 -0.557 0.000 2.572 93 A HA 0.827 5.147 4.320 -0.001 0.000 0.295 93 A C -0.812 176.582 177.584 -0.316 0.000 1.072 93 A CA -0.650 51.045 52.037 -0.571 0.000 0.691 93 A CB 1.223 19.462 19.000 -1.268 0.000 1.291 93 A HN 0.998 nan 8.150 nan 0.000 0.404 94 R N 0.985 121.358 120.500 -0.212 0.000 2.407 94 R HA 0.584 4.924 4.340 -0.001 0.000 0.303 94 R C 0.158 176.438 176.300 -0.033 0.000 0.981 94 R CA 0.080 56.092 56.100 -0.146 0.000 0.905 94 R CB 1.139 31.175 30.300 -0.440 0.000 1.099 94 R HN 0.950 nan 8.270 nan 0.000 0.459 95 S N 1.678 117.417 115.700 0.064 0.000 2.707 95 S HA 0.563 5.032 4.470 -0.001 0.000 0.276 95 S C 0.459 175.067 174.600 0.013 0.000 1.179 95 S CA -0.798 57.406 58.200 0.006 0.000 0.992 95 S CB 1.600 64.787 63.200 -0.022 0.000 1.030 95 S HN 0.683 nan 8.310 nan 0.000 0.554 96 G N -0.662 108.102 108.800 -0.060 0.000 2.528 96 G HA2 0.554 4.513 3.960 -0.001 0.000 0.289 96 G HA3 0.554 4.513 3.960 -0.001 0.000 0.289 96 G C -0.584 174.336 174.900 0.034 0.000 1.192 96 G CA -0.663 44.437 45.100 -0.000 0.000 0.921 96 G HN 1.355 nan 8.290 nan 0.000 0.512 97 V N -1.216 118.735 119.914 0.062 0.000 2.444 97 V HA 0.804 4.923 4.120 -0.001 0.000 0.294 97 V C -0.482 175.620 176.094 0.012 0.000 1.022 97 V CA -1.265 61.050 62.300 0.026 0.000 0.850 97 V CB 1.367 33.189 31.823 -0.001 0.000 0.992 97 V HN 0.634 nan 8.190 nan 0.000 0.426 101 A N 1.425 124.195 122.820 -0.083 0.000 2.030 101 A HA 0.305 4.625 4.320 -0.001 0.000 0.215 101 A C -0.285 177.024 177.584 -0.459 0.000 1.164 101 A CA 1.109 52.994 52.037 -0.253 0.000 0.697 101 A CB 0.049 18.854 19.000 -0.324 0.000 0.827 101 A HN 0.523 nan 8.150 nan 0.000 0.457 102 Y N -2.493 117.812 120.300 0.007 0.000 2.406 102 Y HA 0.516 5.066 4.550 -0.001 0.000 0.340 102 Y C -1.049 174.861 175.900 0.017 0.000 0.975 102 Y CA -1.041 57.093 58.100 0.057 0.000 1.056 102 Y CB 1.278 39.685 38.460 -0.088 0.000 1.210 102 Y HN 0.260 nan 8.280 nan 0.000 0.448 103 W N 0.906 122.251 121.300 0.076 0.000 2.864 103 W HA 0.711 5.370 4.660 -0.001 0.000 0.343 103 W C 0.364 176.921 176.519 0.063 0.000 1.109 103 W CA -1.278 56.077 57.345 0.017 0.000 1.192 103 W CB 1.475 30.880 29.460 -0.091 0.000 1.426 103 W HN 0.707 nan 8.180 nan 0.000 0.529 104 G N 0.468 109.451 108.800 0.304 0.000 2.651 104 G HA2 0.225 4.184 3.960 -0.001 0.000 0.260 104 G HA3 0.225 4.184 3.960 -0.001 0.000 0.260 104 G C 0.592 175.708 174.900 0.359 0.000 1.216 104 G CA -0.403 44.849 45.100 0.252 0.000 0.913 104 G HN 0.662 nan 8.290 nan 0.000 0.535 105 Q N -0.652 119.293 119.800 0.241 0.000 2.436 105 Q HA 0.307 4.646 4.340 -0.001 0.000 0.209 105 Q C 1.038 177.182 176.000 0.241 0.000 0.965 105 Q CA 0.531 56.471 55.803 0.229 0.000 0.910 105 Q CB -0.171 28.638 28.738 0.118 0.000 0.980 105 Q HN 1.470 nan 8.270 nan 0.000 0.491 106 G N 0.065 108.964 108.800 0.165 0.000 2.733 106 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.686 106 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.686 106 G C -0.844 173.990 174.900 -0.110 0.000 1.373 106 G CA -0.172 44.798 45.100 -0.217 0.000 0.838 106 G HN 0.302 nan 8.290 nan 0.000 0.588 107 T N 0.137 114.631 114.554 -0.100 0.000 2.881 107 T HA 0.570 4.920 4.350 -0.001 0.000 0.290 107 T C -0.400 174.296 174.700 -0.006 0.000 1.000 107 T CA -0.351 61.732 62.100 -0.028 0.000 0.978 107 T CB 1.211 70.089 68.868 0.017 0.000 0.997 107 T HN 1.547 nan 8.240 nan 0.000 0.443 108 L N 6.320 127.527 121.223 -0.027 0.000 2.305 108 L HA 0.734 5.074 4.340 -0.001 0.000 0.281 108 L C -0.959 175.918 176.870 0.012 0.000 1.085 108 L CA -0.054 54.786 54.840 -0.000 0.000 0.813 108 L CB 1.013 43.047 42.059 -0.042 0.000 1.157 108 L HN 0.464 nan 8.230 nan 0.000 0.436 109 V N 4.397 124.362 119.914 0.084 0.000 2.448 109 V HA 0.508 4.627 4.120 -0.001 0.000 0.295 109 V C -0.017 176.105 176.094 0.047 0.000 1.025 109 V CA -0.464 61.852 62.300 0.027 0.000 0.859 109 V CB 1.756 33.570 31.823 -0.016 0.000 0.988 109 V HN 0.861 nan 8.190 nan 0.000 0.431 110 T N 4.360 118.911 114.554 -0.005 0.000 2.779 110 T HA 0.487 4.836 4.350 -0.001 0.000 0.280 110 T C -0.330 174.397 174.700 0.045 0.000 0.987 110 T CA -0.336 61.775 62.100 0.018 0.000 0.966 110 T CB 1.592 70.422 68.868 -0.063 0.000 0.933 110 T HN 0.326 nan 8.240 nan 0.000 0.442 111 V N 3.596 123.555 119.914 0.075 0.000 2.364 111 V HA 0.706 4.826 4.120 -0.001 0.000 0.272 111 V C 0.174 176.335 176.094 0.112 0.000 1.036 111 V CA -0.214 62.129 62.300 0.072 0.000 0.880 111 V CB 1.004 32.862 31.823 0.058 0.000 0.991 111 V HN 0.930 nan 8.190 nan 0.000 0.460 112 S N 3.543 119.318 115.700 0.126 0.000 2.542 112 S HA 0.603 5.072 4.470 -0.001 0.000 0.276 112 S C 0.398 175.077 174.600 0.130 0.000 1.148 112 S CA 0.187 58.489 58.200 0.171 0.000 0.886 112 S CB 1.871 65.289 63.200 0.363 0.000 1.109 112 S HN 0.946 nan 8.310 nan 0.000 0.458 113 A N 2.594 125.463 122.820 0.081 0.000 2.238 113 A HA 0.669 4.989 4.320 -0.001 0.000 0.208 113 A C 1.153 178.764 177.584 0.045 0.000 1.177 113 A CA 0.773 52.841 52.037 0.051 0.000 0.804 113 A CB -0.738 18.274 19.000 0.021 0.000 0.823 113 A HN 1.286 nan 8.150 nan 0.000 0.482 114 A N -0.310 122.542 122.820 0.053 0.000 2.280 114 A HA 0.592 4.912 4.320 -0.001 0.000 0.268 114 A C 0.561 178.207 177.584 0.103 0.000 1.111 114 A CA -0.129 51.901 52.037 -0.013 0.000 0.814 114 A CB 0.088 18.930 19.000 -0.262 0.000 1.093 114 A HN 0.294 nan 8.150 nan 0.000 0.498 115 S N -0.301 115.441 115.700 0.070 0.000 2.585 115 S HA 0.426 4.896 4.470 -0.001 0.000 0.277 115 S C 0.227 174.994 174.600 0.278 0.000 1.241 115 S CA -0.393 57.890 58.200 0.138 0.000 1.041 115 S CB 1.046 64.291 63.200 0.075 0.000 0.987 115 S HN 0.709 nan 8.310 nan 0.000 0.512 116 T N 3.199 117.904 114.554 0.252 0.000 2.930 116 T HA 0.204 4.554 4.350 -0.001 0.000 0.306 116 T C 0.042 174.905 174.700 0.273 0.000 1.045 116 T CA 0.239 62.517 62.100 0.296 0.000 1.134 116 T CB 0.121 69.096 68.868 0.178 0.000 0.961 116 T HN 0.447 nan 8.240 nan 0.000 0.545 117 K N 1.511 122.117 120.400 0.343 0.000 2.535 117 K HA 0.540 4.860 4.320 -0.001 0.000 0.250 117 K C 0.120 176.852 176.600 0.221 0.000 0.948 117 K CA -0.674 55.757 56.287 0.239 0.000 0.796 117 K CB 1.407 34.023 32.500 0.193 0.000 1.216 117 K HN 0.749 nan 8.250 nan 0.000 0.432 118 G N 3.466 112.359 108.800 0.156 0.000 2.572 118 G HA2 0.353 4.313 3.960 -0.001 0.000 0.261 118 G HA3 0.353 4.313 3.960 -0.001 0.000 0.261 118 G C -2.444 172.445 174.900 -0.018 0.000 1.197 118 G CA -1.057 44.087 45.100 0.074 0.000 0.870 118 G HN 0.422 nan 8.290 nan 0.000 0.548 119 P HA 0.259 nan 4.420 nan 0.000 0.277 119 P C -0.469 176.767 177.300 -0.106 0.000 1.240 119 P CA -0.366 62.691 63.100 -0.071 0.000 0.798 119 P CB 1.433 33.007 31.700 -0.210 0.000 0.979 120 S N 0.345 115.962 115.700 -0.139 0.000 2.541 120 S HA 0.438 4.908 4.470 -0.001 0.000 0.283 120 S C -0.156 174.091 174.600 -0.588 0.000 1.196 120 S CA -0.599 57.367 58.200 -0.390 0.000 1.062 120 S CB 0.857 63.801 63.200 -0.426 0.000 1.009 120 S HN 0.203 nan 8.310 nan 0.000 0.502 121 V N 4.102 123.606 119.914 -0.683 0.000 2.407 121 V HA 0.528 4.648 4.120 -0.001 0.000 0.291 121 V C -1.261 174.510 176.094 -0.539 0.000 1.018 121 V CA -0.539 61.469 62.300 -0.486 0.000 0.842 121 V CB 0.574 32.241 31.823 -0.261 0.000 0.996 121 V HN 0.743 nan 8.190 nan 0.000 0.426 122 F N 5.953 125.920 119.950 0.029 0.000 2.522 122 F HA 0.686 5.212 4.527 -0.002 0.000 0.324 122 F C -2.153 173.680 175.800 0.055 0.000 1.077 122 F CA -2.922 55.101 58.000 0.039 0.000 0.944 122 F CB 1.838 40.863 39.000 0.041 0.000 1.175 122 F HN 0.265 nan 8.300 nan 0.000 0.468 123 P HA 0.264 nan 4.420 nan 0.000 0.278 123 P C -0.979 176.430 177.300 0.182 0.000 1.238 123 P CA -0.183 63.035 63.100 0.198 0.000 0.794 123 P CB 1.294 33.092 31.700 0.163 0.000 0.955 124 L N 1.916 123.248 121.223 0.182 0.000 2.313 124 L HA 0.495 4.835 4.340 -0.001 0.000 0.273 124 L C 0.630 177.567 176.870 0.111 0.000 1.028 124 L CA -0.759 54.163 54.840 0.137 0.000 0.871 124 L CB 0.989 43.136 42.059 0.146 0.000 1.242 124 L HN 0.359 nan 8.230 nan 0.000 0.434 125 A N 5.298 128.170 122.820 0.086 0.000 2.316 125 A HA 0.750 5.070 4.320 -0.001 0.000 0.284 125 A C -2.274 175.338 177.584 0.046 0.000 1.115 125 A CA -1.222 50.861 52.037 0.076 0.000 0.812 125 A CB 0.095 19.138 19.000 0.071 0.000 1.064 125 A HN 0.386 nan 8.150 nan 0.000 0.489 126 P HA 0.145 nan 4.420 nan 0.000 0.275 126 P C 0.012 177.320 177.300 0.012 0.000 1.227 126 P CA -0.120 62.982 63.100 0.003 0.000 0.781 126 P CB 1.062 32.749 31.700 -0.021 0.000 0.906 127 S N 1.455 117.158 115.700 0.005 0.000 2.549 127 S HA 0.039 4.509 4.470 -0.001 0.000 0.286 127 S C 1.543 176.148 174.600 0.009 0.000 1.314 127 S CA 0.194 58.399 58.200 0.008 0.000 1.062 127 S CB -0.106 63.096 63.200 0.003 0.000 0.865 127 S HN 0.508 nan 8.310 nan 0.000 0.498 128 S N 3.544 119.251 115.700 0.012 0.000 2.436 128 S HA 0.114 4.584 4.470 -0.001 0.000 0.228 128 S C 1.224 175.829 174.600 0.009 0.000 1.014 128 S CA 0.626 58.834 58.200 0.013 0.000 0.950 128 S CB -0.941 62.268 63.200 0.015 0.000 0.784 128 S HN 1.101 nan 8.310 nan 0.000 0.504 135 T N 1.505 116.049 114.554 -0.016 0.000 2.767 135 T HA 0.734 5.084 4.350 -0.001 0.000 0.284 135 T C 0.461 175.139 174.700 -0.036 0.000 0.973 135 T CA 0.242 62.324 62.100 -0.029 0.000 0.996 135 T CB 1.599 70.450 68.868 -0.028 0.000 0.927 135 T HN 1.125 nan 8.240 nan 0.000 0.456 136 A N 2.416 125.203 122.820 -0.056 0.000 2.320 136 A HA 0.907 5.226 4.320 -0.001 0.000 0.334 136 A C -0.214 177.306 177.584 -0.105 0.000 1.147 136 A CA -0.842 51.156 52.037 -0.065 0.000 0.820 136 A CB 0.968 19.931 19.000 -0.061 0.000 1.218 136 A HN 0.988 nan 8.150 nan 0.000 0.482 137 A N 0.870 123.638 122.820 -0.087 0.000 2.350 137 A HA 0.801 5.120 4.320 -0.001 0.000 0.324 137 A C -0.565 176.952 177.584 -0.111 0.000 1.118 137 A CA -0.438 51.534 52.037 -0.107 0.000 0.783 137 A CB 0.586 19.561 19.000 -0.041 0.000 1.236 137 A HN 1.891 nan 8.150 nan 0.000 0.457 138 L N -0.641 120.479 121.223 -0.173 0.000 2.397 138 L HA 1.096 5.436 4.340 -0.001 0.000 0.251 138 L C 0.057 176.890 176.870 -0.062 0.000 1.064 138 L CA -0.128 54.647 54.840 -0.108 0.000 0.859 138 L CB 1.449 43.410 42.059 -0.163 0.000 1.468 138 L HN 1.290 nan 8.230 nan 0.000 0.411 139 G N -1.564 107.335 108.800 0.166 0.000 2.490 139 G HA2 0.562 4.522 3.960 -0.001 0.000 0.308 139 G HA3 0.562 4.522 3.960 -0.001 0.000 0.308 139 G C -2.085 173.122 174.900 0.512 0.000 1.286 139 G CA -0.361 45.007 45.100 0.448 0.000 0.825 139 G HN 0.795 nan 8.290 nan 0.000 0.479 140 c N -0.469 118.381 118.600 0.416 0.000 2.535 140 c HA 0.698 5.268 4.570 -0.001 0.000 0.319 140 c C -0.554 173.651 174.090 0.192 0.000 1.171 140 c CA -0.562 55.892 56.329 0.207 0.000 1.394 140 c CB 0.690 43.196 42.510 -0.007 0.000 1.990 140 c HN 0.822 nan 8.230 nan 0.000 0.466 141 L N 4.693 126.028 121.223 0.186 0.000 2.275 141 L HA 0.777 5.117 4.340 -0.001 0.000 0.288 141 L C -0.704 176.253 176.870 0.145 0.000 1.046 141 L CA 0.221 55.180 54.840 0.199 0.000 0.805 141 L CB 1.208 43.418 42.059 0.252 0.000 1.193 141 L HN 0.494 nan 8.230 nan 0.000 0.426 142 V N 5.718 125.716 119.914 0.140 0.000 2.326 142 V HA 0.498 4.617 4.120 -0.001 0.000 0.281 142 V C -0.149 176.089 176.094 0.240 0.000 1.015 142 V CA -0.655 61.696 62.300 0.085 0.000 0.823 142 V CB 1.034 32.870 31.823 0.023 0.000 1.009 142 V HN 0.781 nan 8.190 nan 0.000 0.436 143 K N 2.637 123.153 120.400 0.194 0.000 2.318 143 K HA 0.535 4.855 4.320 -0.001 0.000 0.249 143 K C -0.797 175.929 176.600 0.210 0.000 0.942 143 K CA -0.543 55.883 56.287 0.233 0.000 0.808 143 K CB 1.355 34.019 32.500 0.274 0.000 1.189 143 K HN 0.578 nan 8.250 nan 0.000 0.428 144 D N 1.704 122.183 120.400 0.132 0.000 2.737 144 D HA -0.202 4.438 4.640 -0.001 0.000 0.243 144 D C -1.263 175.109 176.300 0.120 0.000 1.109 144 D CA 1.277 55.323 54.000 0.077 0.000 0.702 144 D CB -1.504 39.350 40.800 0.090 0.000 1.068 144 D HN 0.494 nan 8.370 nan 0.000 0.432 145 Y N -1.871 118.459 120.300 0.049 0.000 2.630 145 Y HA 0.821 5.370 4.550 -0.001 0.000 0.337 145 Y C -0.769 175.284 175.900 0.255 0.000 1.051 145 Y CA -1.688 56.399 58.100 -0.023 0.000 1.121 145 Y CB 1.543 39.767 38.460 -0.394 0.000 1.299 145 Y HN -0.067 nan 8.280 nan 0.000 0.498 146 F N 2.408 122.506 119.950 0.247 0.000 2.690 146 F HA 0.580 5.107 4.527 0.001 0.000 0.311 146 F C -3.009 173.045 175.800 0.425 0.000 1.111 146 F CA -2.173 56.023 58.000 0.326 0.000 1.003 146 F CB 2.198 41.298 39.000 0.165 0.000 1.283 146 F HN 0.435 nan 8.300 nan 0.000 0.442 147 P HA 0.232 nan 4.420 nan 0.000 0.302 147 P C -0.912 176.337 177.300 -0.085 0.000 1.307 147 P CA -0.194 62.370 63.100 -0.893 0.000 0.754 147 P CB 1.036 32.212 31.700 -0.874 0.000 1.298 148 E N 0.140 120.167 120.200 -0.288 0.000 2.392 148 E HA 0.206 4.556 4.350 -0.001 0.000 0.256 148 E C -1.814 174.744 176.600 -0.070 0.000 1.145 148 E CA -1.178 55.130 56.400 -0.154 0.000 0.929 148 E CB -0.280 29.191 29.700 -0.382 0.000 0.998 148 E HN 0.454 nan 8.360 nan 0.000 0.442 149 P HA 0.239 nan 4.420 nan 0.000 0.290 149 P C -0.994 176.306 177.300 0.000 0.000 1.302 149 P CA -0.573 62.526 63.100 -0.002 0.000 0.893 149 P CB 1.429 33.104 31.700 -0.041 0.000 1.272 150 V N -2.907 116.937 119.914 -0.117 0.000 2.881 150 V HA 0.890 5.010 4.120 -0.001 0.000 0.316 150 V C -0.121 175.903 176.094 -0.116 0.000 1.070 150 V CA -0.640 61.541 62.300 -0.198 0.000 0.976 150 V CB 1.113 32.650 31.823 -0.477 0.000 1.038 150 V HN 0.802 nan 8.190 nan 0.000 0.446 151 T N -0.211 114.280 114.554 -0.106 0.000 2.932 151 T HA 0.853 5.202 4.350 -0.001 0.000 0.289 151 T C -0.729 173.911 174.700 -0.101 0.000 1.039 151 T CA -0.750 61.305 62.100 -0.076 0.000 1.024 151 T CB 1.682 70.516 68.868 -0.056 0.000 1.090 151 T HN 1.057 nan 8.240 nan 0.000 0.496 152 V N 2.056 121.920 119.914 -0.083 0.000 2.686 152 V HA 0.744 4.863 4.120 -0.001 0.000 0.306 152 V C -0.098 175.930 176.094 -0.110 0.000 1.065 152 V CA -0.816 61.395 62.300 -0.148 0.000 0.894 152 V CB 1.737 33.470 31.823 -0.150 0.000 1.004 152 V HN 1.321 nan 8.190 nan 0.000 0.424 153 S N 2.311 117.908 115.700 -0.172 0.000 2.671 153 S HA 0.848 5.318 4.470 -0.001 0.000 0.299 153 S C -1.676 172.811 174.600 -0.187 0.000 1.116 153 S CA -0.808 57.360 58.200 -0.053 0.000 0.912 153 S CB 1.987 65.176 63.200 -0.018 0.000 1.130 153 S HN 0.540 nan 8.310 nan 0.000 0.501 154 W N 0.726 122.038 121.300 0.020 0.000 2.656 154 W HA 0.548 5.208 4.660 0.000 0.000 0.327 154 W C -0.223 176.324 176.519 0.047 0.000 1.041 154 W CA -0.216 57.156 57.345 0.044 0.000 1.229 154 W CB 0.876 30.371 29.460 0.059 0.000 1.397 154 W HN 0.827 nan 8.180 nan 0.000 0.479 155 N N 1.864 120.717 118.700 0.254 0.000 2.725 155 N HA -0.233 4.507 4.740 -0.001 0.000 0.251 155 N C 0.221 175.785 175.510 0.090 0.000 1.031 155 N CA 1.558 54.701 53.050 0.155 0.000 0.720 155 N CB -1.709 36.882 38.487 0.173 0.000 0.930 155 N HN 0.536 nan 8.380 nan 0.000 0.543 156 S N -2.799 112.933 115.700 0.053 0.000 3.419 156 S HA -0.170 4.300 4.470 -0.001 0.000 0.350 156 S C 1.460 176.083 174.600 0.039 0.000 1.128 156 S CA 1.963 60.179 58.200 0.026 0.000 0.999 156 S CB -1.526 61.682 63.200 0.014 0.000 0.923 156 S HN 1.638 nan 8.310 nan 0.000 0.522 157 G N -0.568 108.273 108.800 0.069 0.000 2.213 157 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.226 157 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.226 157 G C 0.919 175.860 174.900 0.068 0.000 0.992 157 G CA 0.849 45.988 45.100 0.065 0.000 0.632 157 G HN 1.596 nan 8.290 nan 0.000 0.511 158 A N -0.270 122.593 122.820 0.071 0.000 1.933 158 A HA 0.378 4.697 4.320 -0.001 0.000 0.218 158 A C 1.352 178.980 177.584 0.074 0.000 1.175 158 A CA 1.504 53.578 52.037 0.060 0.000 0.628 158 A CB -0.056 18.974 19.000 0.051 0.000 0.814 158 A HN 1.003 nan 8.150 nan 0.000 0.444 159 L N 1.026 122.321 121.223 0.120 0.000 2.265 159 L HA 0.313 4.653 4.340 -0.001 0.000 0.289 159 L C 0.937 177.864 176.870 0.096 0.000 1.033 159 L CA 0.440 55.349 54.840 0.116 0.000 0.814 159 L CB 1.451 43.625 42.059 0.192 0.000 1.203 159 L HN 0.511 nan 8.230 nan 0.000 0.423 160 T N -1.704 112.868 114.554 0.031 0.000 3.010 160 T HA 0.044 4.393 4.350 -0.001 0.000 0.253 160 T C 0.772 175.441 174.700 -0.051 0.000 0.939 160 T CA 0.018 62.126 62.100 0.013 0.000 0.910 160 T CB 0.264 69.142 68.868 0.016 0.000 1.226 160 T HN 0.417 nan 8.240 nan 0.000 0.508 161 S N 0.896 116.561 115.700 -0.059 0.000 2.548 161 S HA 0.467 4.936 4.470 -0.001 0.000 0.277 161 S C 1.638 176.141 174.600 -0.160 0.000 1.315 161 S CA 0.631 58.776 58.200 -0.091 0.000 1.050 161 S CB -0.116 63.048 63.200 -0.059 0.000 0.918 161 S HN 1.529 nan 8.310 nan 0.000 0.497 162 G N 2.690 111.363 108.800 -0.212 0.000 2.180 162 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.263 162 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.263 162 G C 0.158 174.791 174.900 -0.444 0.000 0.989 162 G CA 0.332 45.244 45.100 -0.314 0.000 0.692 162 G HN 1.061 nan 8.290 nan 0.000 0.526 163 V N 1.887 121.571 119.914 -0.383 0.000 2.614 163 V HA 0.438 4.558 4.120 -0.001 0.000 0.291 163 V C 0.340 176.190 176.094 -0.408 0.000 1.049 163 V CA -0.266 61.840 62.300 -0.324 0.000 1.038 163 V CB 1.240 32.998 31.823 -0.109 0.000 0.980 163 V HN 0.378 nan 8.190 nan 0.000 0.481 164 H N 2.084 121.090 119.070 -0.107 0.000 2.924 164 H HA 0.359 4.914 4.556 -0.001 0.000 0.333 164 H C -0.474 174.692 175.328 -0.270 0.000 0.979 164 H CA -0.448 55.445 56.048 -0.258 0.000 1.326 164 H CB 1.916 31.421 29.762 -0.428 0.000 1.600 164 H HN 0.548 nan 8.280 nan 0.000 0.520 165 T N 4.967 119.462 114.554 -0.098 0.000 2.743 165 T HA 0.310 4.660 4.350 -0.001 0.000 0.292 165 T C 0.358 174.982 174.700 -0.127 0.000 0.972 165 T CA -0.436 61.665 62.100 0.001 0.000 0.967 165 T CB 0.119 69.031 68.868 0.074 0.000 0.926 165 T HN 0.165 nan 8.240 nan 0.000 0.459 166 F N 3.616 123.639 119.950 0.122 0.000 2.380 166 F HA 0.400 4.926 4.527 -0.001 0.000 0.325 166 F C -1.611 174.243 175.800 0.089 0.000 1.136 166 F CA -2.344 55.711 58.000 0.092 0.000 1.171 166 F CB 0.055 39.106 39.000 0.085 0.000 1.230 166 F HN 0.328 nan 8.300 nan 0.000 0.554 167 P HA 0.145 nan 4.420 nan 0.000 0.268 167 P C -0.860 176.567 177.300 0.212 0.000 1.205 167 P CA -0.243 62.966 63.100 0.182 0.000 0.771 167 P CB 0.396 32.185 31.700 0.149 0.000 0.858 168 A N 2.774 125.708 122.820 0.190 0.000 2.366 168 A HA 0.468 4.787 4.320 -0.001 0.000 0.249 168 A C 0.101 177.829 177.584 0.239 0.000 1.084 168 A CA -0.182 51.996 52.037 0.236 0.000 0.794 168 A CB 0.015 19.159 19.000 0.240 0.000 1.034 168 A HN 0.468 nan 8.150 nan 0.000 0.491 169 V N -0.275 119.778 119.914 0.232 0.000 2.680 169 V HA 0.694 4.813 4.120 -0.001 0.000 0.309 169 V C -0.493 175.673 176.094 0.120 0.000 1.052 169 V CA -1.050 61.353 62.300 0.171 0.000 0.908 169 V CB 1.304 33.179 31.823 0.087 0.000 1.001 169 V HN 0.881 nan 8.190 nan 0.000 0.431 170 L N 4.140 125.364 121.223 0.002 0.000 2.281 170 L HA 0.504 4.844 4.340 -0.001 0.000 0.285 170 L C 0.357 177.113 176.870 -0.190 0.000 1.074 170 L CA 0.521 55.165 54.840 -0.328 0.000 0.817 170 L CB 0.839 42.652 42.059 -0.409 0.000 1.168 170 L HN 0.917 nan 8.230 nan 0.000 0.434 171 Q N 1.788 121.467 119.800 -0.203 0.000 2.249 171 Q HA 0.221 4.561 4.340 -0.001 0.000 0.226 171 Q C 1.251 177.170 176.000 -0.135 0.000 0.983 171 Q CA 0.277 56.005 55.803 -0.125 0.000 0.930 171 Q CB 0.903 29.580 28.738 -0.102 0.000 1.193 171 Q HN 0.817 nan 8.270 nan 0.000 0.508 172 S N -0.569 115.075 115.700 -0.093 0.000 2.442 172 S HA -0.171 4.298 4.470 -0.001 0.000 0.236 172 S C 1.726 176.263 174.600 -0.105 0.000 1.007 172 S CA 1.383 59.529 58.200 -0.089 0.000 0.965 172 S CB -0.402 62.761 63.200 -0.062 0.000 0.773 172 S HN 0.652 nan 8.310 nan 0.000 0.504 173 S N 0.621 116.255 115.700 -0.110 0.000 2.507 173 S HA 0.298 4.767 4.470 -0.001 0.000 0.235 173 S C 1.728 176.220 174.600 -0.179 0.000 0.988 173 S CA 0.677 58.805 58.200 -0.120 0.000 0.944 173 S CB -1.042 62.101 63.200 -0.096 0.000 0.762 173 S HN 1.614 nan 8.310 nan 0.000 0.526 174 G N 0.382 109.046 108.800 -0.226 0.000 2.157 174 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.248 174 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.248 174 G C -0.171 174.498 174.900 -0.385 0.000 0.979 174 G CA 0.255 45.152 45.100 -0.338 0.000 0.650 174 G HN 0.547 nan 8.290 nan 0.000 0.529 175 L N -0.476 120.577 121.223 -0.283 0.000 2.342 175 L HA 0.702 5.042 4.340 -0.001 0.000 0.271 175 L C 0.298 176.966 176.870 -0.336 0.000 1.008 175 L CA -1.567 53.152 54.840 -0.203 0.000 0.818 175 L CB 1.220 43.220 42.059 -0.098 0.000 1.296 175 L HN 0.045 nan 8.230 nan 0.000 0.427 176 Y N 0.354 120.439 120.300 -0.358 0.000 2.316 176 Y HA 0.452 5.002 4.550 -0.000 0.000 0.324 176 Y C 0.574 176.196 175.900 -0.464 0.000 1.267 176 Y CA 0.079 57.877 58.100 -0.503 0.000 1.311 176 Y CB 1.800 39.691 38.460 -0.948 0.000 1.267 176 Y HN 0.473 nan 8.280 nan 0.000 0.516 177 S N 2.395 118.106 115.700 0.019 0.000 2.540 177 S HA 0.752 5.222 4.470 -0.001 0.000 0.275 177 S C -1.835 172.906 174.600 0.234 0.000 1.123 177 S CA -0.656 57.632 58.200 0.147 0.000 0.907 177 S CB 0.828 64.086 63.200 0.096 0.000 1.081 177 S HN 0.653 nan 8.310 nan 0.000 0.476 178 L N 3.412 124.810 121.223 0.292 0.000 2.466 178 L HA 0.864 5.204 4.340 -0.001 0.000 0.258 178 L C -0.976 176.038 176.870 0.240 0.000 0.973 178 L CA -0.247 54.759 54.840 0.277 0.000 0.826 178 L CB 2.167 44.417 42.059 0.319 0.000 1.372 178 L HN 0.770 nan 8.230 nan 0.000 0.409 179 S N 1.501 117.362 115.700 0.269 0.000 2.566 179 S HA 0.789 5.258 4.470 -0.001 0.000 0.298 179 S C -0.792 174.063 174.600 0.426 0.000 1.083 179 S CA -0.653 57.719 58.200 0.286 0.000 0.978 179 S CB 1.803 65.126 63.200 0.205 0.000 1.073 179 S HN 0.704 nan 8.310 nan 0.000 0.491 180 S N 0.937 116.867 115.700 0.385 0.000 2.532 180 S HA 0.743 5.213 4.470 -0.001 0.000 0.299 180 S C -0.491 174.435 174.600 0.542 0.000 1.105 180 S CA -0.454 58.018 58.200 0.454 0.000 1.018 180 S CB 0.552 63.989 63.200 0.396 0.000 1.021 180 S HN 1.529 nan 8.310 nan 0.000 0.483 181 V N 2.287 122.448 119.914 0.412 0.000 3.126 181 V HA 1.023 5.143 4.120 -0.001 0.000 0.314 181 V C -0.693 175.321 176.094 -0.135 0.000 1.138 181 V CA -0.709 61.706 62.300 0.192 0.000 1.034 181 V CB 1.513 33.483 31.823 0.245 0.000 1.075 181 V HN 0.802 nan 8.190 nan 0.000 0.442 182 V N 1.235 120.931 119.914 -0.363 0.000 3.000 182 V HA 0.740 4.860 4.120 -0.001 0.000 0.300 182 V C -0.251 175.621 176.094 -0.370 0.000 1.251 182 V CA 0.516 62.524 62.300 -0.488 0.000 0.972 182 V CB 2.599 33.885 31.823 -0.897 0.000 1.065 182 V HN 1.526 nan 8.190 nan 0.000 0.431 183 T N 3.484 117.877 114.554 -0.268 0.000 2.875 183 T HA 0.833 5.183 4.350 -0.001 0.000 0.284 183 T C -0.338 174.226 174.700 -0.227 0.000 0.995 183 T CA -0.111 61.867 62.100 -0.204 0.000 1.060 183 T CB 1.402 70.204 68.868 -0.110 0.000 0.967 183 T HN 1.721 nan 8.240 nan 0.000 0.476 184 V N -1.165 118.622 119.914 -0.213 0.000 3.159 184 V HA 0.821 4.940 4.120 -0.001 0.000 0.308 184 V C -3.286 172.757 176.094 -0.085 0.000 1.190 184 V CA -3.227 58.974 62.300 -0.167 0.000 1.037 184 V CB 1.602 33.256 31.823 -0.282 0.000 1.060 184 V HN 0.674 nan 8.190 nan 0.000 0.437 185 P HA 0.330 nan 4.420 nan 0.000 0.271 185 P C 0.876 178.180 177.300 0.006 0.000 1.226 185 P CA 0.239 63.335 63.100 -0.007 0.000 0.765 185 P CB 1.158 32.864 31.700 0.011 0.000 0.835 186 S N 2.424 118.122 115.700 -0.003 0.000 2.393 186 S HA -0.262 4.207 4.470 -0.001 0.000 0.234 186 S C 1.929 176.546 174.600 0.028 0.000 1.064 186 S CA 2.308 60.512 58.200 0.008 0.000 1.088 186 S CB -1.219 61.984 63.200 0.004 0.000 0.939 186 S HN 0.722 nan 8.310 nan 0.000 0.448 187 S N 2.184 117.899 115.700 0.026 0.000 2.420 187 S HA -0.165 4.305 4.470 -0.001 0.000 0.237 187 S C 1.866 176.494 174.600 0.047 0.000 1.023 187 S CA 1.412 59.630 58.200 0.030 0.000 0.991 187 S CB -0.837 62.376 63.200 0.021 0.000 0.792 187 S HN 0.713 nan 8.310 nan 0.000 0.488 188 S N 1.796 117.539 115.700 0.073 0.000 2.522 188 S HA 0.193 4.663 4.470 -0.001 0.000 0.227 188 S C 1.717 176.401 174.600 0.140 0.000 0.986 188 S CA 0.384 58.648 58.200 0.107 0.000 0.929 188 S CB -0.770 62.536 63.200 0.177 0.000 0.769 188 S HN 0.537 nan 8.310 nan 0.000 0.529 189 L N 1.402 122.707 121.223 0.137 0.000 2.017 189 L HA 0.015 4.355 4.340 -0.001 0.000 0.208 189 L C 3.001 179.932 176.870 0.101 0.000 1.073 189 L CA 1.339 56.271 54.840 0.153 0.000 0.745 189 L CB -1.424 40.693 42.059 0.097 0.000 0.894 189 L HN 0.514 nan 8.230 nan 0.000 0.432 190 G N -0.346 108.492 108.800 0.063 0.000 2.442 190 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.219 190 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.219 190 G C 1.702 176.619 174.900 0.029 0.000 1.141 190 G CA 1.599 46.724 45.100 0.041 0.000 0.763 190 G HN 0.485 nan 8.290 nan 0.000 0.554 191 T N -2.671 111.897 114.554 0.023 0.000 3.045 191 T HA 0.196 4.545 4.350 -0.001 0.000 0.239 191 T C 1.209 175.877 174.700 -0.054 0.000 1.008 191 T CA 0.389 62.484 62.100 -0.007 0.000 1.143 191 T CB -0.078 68.787 68.868 -0.004 0.000 0.894 191 T HN 0.157 nan 8.240 nan 0.000 0.451 192 Q N 2.761 122.511 119.800 -0.083 0.000 2.313 192 Q HA 0.335 4.674 4.340 -0.001 0.000 0.266 192 Q C -0.829 174.891 176.000 -0.466 0.000 0.989 192 Q CA 0.356 55.977 55.803 -0.303 0.000 0.890 192 Q CB 0.480 28.977 28.738 -0.401 0.000 1.200 192 Q HN 0.363 nan 8.270 nan 0.000 0.396 193 T N 5.132 119.433 114.554 -0.422 0.000 2.856 193 T HA 0.367 4.716 4.350 -0.001 0.000 0.292 193 T C -1.032 173.394 174.700 -0.457 0.000 0.980 193 T CA 0.044 61.963 62.100 -0.301 0.000 1.091 193 T CB 0.150 68.948 68.868 -0.116 0.000 0.936 193 T HN 0.367 nan 8.240 nan 0.000 0.503 194 Y N 2.382 122.754 120.300 0.121 0.000 2.338 194 Y HA 0.583 5.133 4.550 -0.001 0.000 0.333 194 Y C 0.024 176.090 175.900 0.277 0.000 0.968 194 Y CA -1.199 57.032 58.100 0.218 0.000 1.123 194 Y CB 1.081 39.655 38.460 0.189 0.000 1.165 194 Y HN 0.458 nan 8.280 nan 0.000 0.452 195 I N 3.847 124.668 120.570 0.419 0.000 2.478 195 I HA 0.361 4.530 4.170 -0.001 0.000 0.287 195 I C -0.619 175.478 176.117 -0.033 0.000 1.042 195 I CA -0.946 60.458 61.300 0.174 0.000 1.067 195 I CB 1.402 39.445 38.000 0.071 0.000 1.233 195 I HN 0.661 nan 8.210 nan 0.000 0.431 196 c N 2.935 121.266 118.600 -0.448 0.000 2.369 196 c HA 0.563 5.133 4.570 -0.001 0.000 0.358 196 c C -0.066 173.722 174.090 -0.503 0.000 1.274 196 c CA -0.759 54.942 56.329 -1.048 0.000 1.935 196 c CB -0.624 40.974 42.510 -1.519 0.000 2.431 196 c HN 0.795 nan 8.230 nan 0.000 0.545 197 N N 2.028 120.473 118.700 -0.425 0.000 2.444 197 N HA 0.568 5.308 4.740 -0.001 0.000 0.262 197 N C -0.978 174.392 175.510 -0.233 0.000 0.974 197 N CA -0.457 52.449 53.050 -0.241 0.000 0.933 197 N CB 1.707 40.102 38.487 -0.153 0.000 1.137 197 N HN 0.647 nan 8.380 nan 0.000 0.498 198 V N 2.087 121.883 119.914 -0.196 0.000 2.459 198 V HA 0.433 4.553 4.120 -0.001 0.000 0.295 198 V C -0.329 175.686 176.094 -0.131 0.000 1.029 198 V CA -0.756 61.436 62.300 -0.180 0.000 0.874 198 V CB 1.439 33.145 31.823 -0.195 0.000 0.985 198 V HN 0.672 nan 8.190 nan 0.000 0.438 199 N N 2.291 120.921 118.700 -0.116 0.000 2.314 199 N HA 0.316 5.056 4.740 -0.001 0.000 0.294 199 N C -1.046 174.428 175.510 -0.059 0.000 1.029 199 N CA -0.491 52.512 53.050 -0.080 0.000 0.845 199 N CB 1.417 39.860 38.487 -0.072 0.000 1.321 199 N HN 0.835 nan 8.380 nan 0.000 0.481 200 H N 3.693 122.668 119.070 -0.159 0.000 2.736 200 H HA 0.241 4.796 4.556 -0.001 0.000 0.271 200 H C 0.218 175.488 175.328 -0.096 0.000 1.184 200 H CA -0.264 55.684 56.048 -0.167 0.000 1.378 200 H CB 0.797 30.449 29.762 -0.183 0.000 1.428 200 H HN 0.576 nan 8.280 nan 0.000 0.500 201 K N 2.835 123.070 120.400 -0.275 0.000 2.097 201 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 201 K C -1.069 175.343 176.600 -0.313 0.000 1.049 201 K CA 1.005 57.154 56.287 -0.229 0.000 0.933 201 K CB -0.484 31.924 32.500 -0.154 0.000 0.717 201 K HN 0.455 nan 8.250 nan 0.000 0.442 202 P HA -0.157 nan 4.420 nan 0.000 0.219 202 P C 0.917 178.050 177.300 -0.280 0.000 1.146 202 P CA 1.467 64.328 63.100 -0.398 0.000 0.808 202 P CB 0.099 31.525 31.700 -0.457 0.000 0.779 203 S N -3.079 112.431 115.700 -0.316 0.000 2.568 203 S HA 0.159 4.629 4.470 -0.001 0.000 0.232 203 S C 0.389 174.983 174.600 -0.010 0.000 0.975 203 S CA -0.457 57.740 58.200 -0.005 0.000 0.949 203 S CB -1.285 62.073 63.200 0.262 0.000 0.829 203 S HN 0.045 nan 8.310 nan 0.000 0.479 204 N N 1.215 119.871 118.700 -0.075 0.000 2.699 204 N HA -0.131 4.608 4.740 -0.001 0.000 0.256 204 N C -1.113 174.390 175.510 -0.013 0.000 0.993 204 N CA 1.045 54.068 53.050 -0.045 0.000 0.759 204 N CB -1.181 37.287 38.487 -0.031 0.000 0.906 204 N HN 0.429 nan 8.380 nan 0.000 0.541 205 T N 0.799 115.356 114.554 0.005 0.000 2.841 205 T HA 0.482 4.831 4.350 -0.001 0.000 0.283 205 T C -0.190 174.505 174.700 -0.008 0.000 1.000 205 T CA -0.606 61.506 62.100 0.020 0.000 0.977 205 T CB 1.890 70.801 68.868 0.072 0.000 0.979 205 T HN 0.025 nan 8.240 nan 0.000 0.446 206 K N 2.013 122.396 120.400 -0.028 0.000 2.427 206 K HA 0.762 5.081 4.320 -0.001 0.000 0.252 206 K C -1.558 175.007 176.600 -0.058 0.000 0.931 206 K CA -0.889 55.369 56.287 -0.048 0.000 0.793 206 K CB 2.723 35.196 32.500 -0.045 0.000 1.211 206 K HN 0.295 nan 8.250 nan 0.000 0.426 207 V N 2.213 122.077 119.914 -0.083 0.000 2.711 207 V HA 0.246 4.365 4.120 -0.001 0.000 0.304 207 V C -1.105 174.923 176.094 -0.109 0.000 1.097 207 V CA -1.008 61.237 62.300 -0.092 0.000 0.906 207 V CB 2.187 33.943 31.823 -0.113 0.000 1.015 207 V HN 0.739 nan 8.190 nan 0.000 0.427 208 D N 3.093 123.439 120.400 -0.090 0.000 2.198 208 D HA 0.617 5.257 4.640 -0.001 0.000 0.247 208 D C -0.585 175.664 176.300 -0.084 0.000 1.010 208 D CA -0.591 53.351 54.000 -0.097 0.000 0.880 208 D CB 2.772 43.533 40.800 -0.065 0.000 1.209 208 D HN 0.386 nan 8.370 nan 0.000 0.451 209 K N 1.375 121.718 120.400 -0.095 0.000 2.578 209 K HA 0.169 4.488 4.320 -0.001 0.000 0.250 209 K C -0.866 175.734 176.600 0.000 0.000 0.955 209 K CA -0.642 55.615 56.287 -0.050 0.000 0.825 209 K CB 1.301 33.758 32.500 -0.070 0.000 1.151 209 K HN 0.110 nan 8.250 nan 0.000 0.432 210 K N 3.223 123.646 120.400 0.039 0.000 2.416 210 K HA 0.213 4.532 4.320 -0.001 0.000 0.283 210 K C -0.919 175.758 176.600 0.130 0.000 1.037 210 K CA -0.289 56.050 56.287 0.087 0.000 0.995 210 K CB 0.538 33.077 32.500 0.066 0.000 0.938 210 K HN 0.352 nan 8.250 nan 0.000 0.475 211 V N 5.245 125.284 119.914 0.209 0.000 2.357 211 V HA 0.273 4.393 4.120 -0.001 0.000 0.284 211 V C -0.471 175.748 176.094 0.209 0.000 1.018 211 V CA -0.614 61.822 62.300 0.226 0.000 0.841 211 V CB 1.268 33.291 31.823 0.333 0.000 0.991 211 V HN 0.832 nan 8.190 nan 0.000 0.437 212 E N 5.015 125.305 120.200 0.150 0.000 2.312 212 E HA 0.501 4.851 4.350 -0.001 0.000 0.267 212 E C -2.719 173.939 176.600 0.097 0.000 0.894 212 E CA -2.201 54.274 56.400 0.125 0.000 0.773 212 E CB 2.247 32.005 29.700 0.096 0.000 1.241 212 E HN 0.418 nan 8.360 nan 0.000 0.432 213 P HA -0.017 nan 4.420 nan 0.000 0.264 213 P C -1.049 176.283 177.300 0.053 0.000 1.183 213 P CA 0.304 63.440 63.100 0.061 0.000 0.763 213 P CB 0.537 32.269 31.700 0.054 0.000 0.807 214 A N 0.000 122.847 122.820 0.045 0.000 2.254 214 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 214 A CA 0.000 52.060 52.037 0.038 0.000 0.836 214 A CB 0.000 19.021 19.000 0.035 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486