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 1yit_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.830 174.900 -0.117 0.000 0.946 1 G CA 0.000 45.046 45.100 -0.091 0.000 0.502 2 I N -1.630 118.837 120.570 -0.171 0.000 3.276 2 I HA 0.828 4.998 4.170 0.000 0.000 0.306 2 I C 0.110 176.103 176.117 -0.206 0.000 1.060 2 I CA -0.538 60.620 61.300 -0.236 0.000 1.133 2 I CB 1.509 39.257 38.000 -0.420 0.000 1.473 2 I HN 0.382 nan 8.210 nan 0.000 0.649 3 S N -0.106 115.472 115.700 -0.203 0.000 2.595 3 S HA 0.490 4.960 4.470 0.000 0.000 0.281 3 S C -1.186 173.329 174.600 -0.142 0.000 1.117 3 S CA -0.459 57.669 58.200 -0.119 0.000 0.873 3 S CB 1.172 64.361 63.200 -0.019 0.000 1.108 3 S HN 0.454 nan 8.310 nan 0.000 0.477 4 Y N 2.170 122.460 120.300 -0.017 0.000 2.632 4 Y HA 0.035 4.585 4.550 0.000 0.000 0.329 4 Y C 1.882 177.798 175.900 0.028 0.000 1.174 4 Y CA 0.066 58.182 58.100 0.028 0.000 1.469 4 Y CB 0.243 38.728 38.460 0.041 0.000 1.242 4 Y HN 0.761 nan 8.280 nan 0.000 0.540 5 S N 0.513 116.314 115.700 0.168 0.000 2.575 5 S HA 0.280 4.750 4.470 0.000 0.000 0.215 5 S C 0.040 174.665 174.600 0.043 0.000 0.966 5 S CA -0.249 58.011 58.200 0.101 0.000 0.911 5 S CB -0.278 62.998 63.200 0.126 0.000 0.780 5 S HN 0.261 nan 8.310 nan 0.000 0.514 6 V N 1.742 121.689 119.914 0.056 0.000 2.709 6 V HA 0.363 4.483 4.120 0.000 0.000 0.308 6 V C -0.456 175.647 176.094 0.015 0.000 1.062 6 V CA -1.034 61.235 62.300 -0.052 0.000 0.901 6 V CB 2.058 33.724 31.823 -0.261 0.000 1.003 6 V HN 0.320 nan 8.190 nan 0.000 0.425 7 E N 2.535 122.727 120.200 -0.013 0.000 2.360 7 E HA 0.581 4.931 4.350 0.000 0.000 0.269 7 E C -0.220 176.366 176.600 -0.024 0.000 1.022 7 E CA -0.149 56.244 56.400 -0.012 0.000 0.887 7 E CB 1.558 31.249 29.700 -0.015 0.000 0.990 7 E HN 0.806 nan 8.360 nan 0.000 0.426 8 A N 3.001 125.796 122.820 -0.040 0.000 2.371 8 A HA 0.198 4.518 4.320 0.000 0.000 0.311 8 A C -0.865 176.693 177.584 -0.044 0.000 1.068 8 A CA -0.824 51.182 52.037 -0.050 0.000 0.744 8 A CB 1.378 20.325 19.000 -0.088 0.000 1.239 8 A HN 0.610 nan 8.150 nan 0.000 0.435 9 D N 4.143 124.527 120.400 -0.028 0.000 2.339 9 D HA 0.192 4.832 4.640 0.000 0.000 0.241 9 D C -1.268 175.035 176.300 0.005 0.000 1.183 9 D CA -1.576 52.420 54.000 -0.008 0.000 0.859 9 D CB 1.365 42.168 40.800 0.005 0.000 1.067 9 D HN 0.243 nan 8.370 nan 0.000 0.484 10 P HA -0.182 nan 4.420 nan 0.000 0.217 10 P C 0.661 178.038 177.300 0.127 0.000 1.151 10 P CA 1.035 64.159 63.100 0.041 0.000 0.849 10 P CB 0.487 32.201 31.700 0.023 0.000 0.787 11 D N -0.258 120.208 120.400 0.109 0.000 2.219 11 D HA -0.062 4.578 4.640 0.000 0.000 0.205 11 D C 1.177 177.658 176.300 0.301 0.000 0.970 11 D CA 1.732 55.822 54.000 0.150 0.000 0.851 11 D CB -0.303 40.541 40.800 0.073 0.000 0.943 11 D HN 0.368 nan 8.370 nan 0.000 0.488 12 T N -2.592 112.095 114.554 0.223 0.000 3.487 12 T HA 0.321 4.671 4.350 0.000 0.000 0.287 12 T C 0.020 174.671 174.700 -0.082 0.000 1.004 12 T CA -0.582 61.639 62.100 0.200 0.000 0.977 12 T CB 0.750 69.686 68.868 0.113 0.000 1.180 12 T HN -0.224 nan 8.240 nan 0.000 0.490 13 T N 1.157 115.610 114.554 -0.168 0.000 2.932 13 T HA 0.722 5.072 4.350 0.000 0.000 0.318 13 T C -1.630 172.884 174.700 -0.311 0.000 1.265 13 T CA -0.317 61.623 62.100 -0.265 0.000 1.036 13 T CB 1.660 70.458 68.868 -0.116 0.000 1.209 13 T HN 0.586 nan 8.240 nan 0.000 0.484 14 A N 3.278 125.918 122.820 -0.300 0.000 2.374 14 A HA 0.903 5.223 4.320 0.000 0.000 0.317 14 A C -0.742 176.782 177.584 -0.100 0.000 1.094 14 A CA -0.689 51.236 52.037 -0.187 0.000 0.765 14 A CB 1.250 20.126 19.000 -0.206 0.000 1.268 14 A HN 0.731 nan 8.150 nan 0.000 0.438 15 K N -0.136 120.227 120.400 -0.061 0.000 2.400 15 K HA 0.861 5.181 4.320 0.000 0.000 0.246 15 K C -0.816 175.845 176.600 0.102 0.000 0.995 15 K CA -0.580 55.699 56.287 -0.014 0.000 0.840 15 K CB 2.632 34.968 32.500 -0.273 0.000 1.293 15 K HN 1.115 nan 8.250 nan 0.000 0.445 16 A N 1.551 124.514 122.820 0.239 0.000 2.597 16 A HA 0.714 5.034 4.320 0.000 0.000 0.292 16 A C -1.643 176.007 177.584 0.111 0.000 1.057 16 A CA -0.738 51.390 52.037 0.152 0.000 0.674 16 A CB 1.388 20.425 19.000 0.061 0.000 1.278 16 A HN 0.594 nan 8.150 nan 0.000 0.416 17 M N 0.827 120.435 119.600 0.013 0.000 2.644 17 M HA 0.524 5.004 4.480 0.000 0.000 0.273 17 M C -1.685 174.554 176.300 -0.101 0.000 1.253 17 M CA -0.342 54.900 55.300 -0.097 0.000 0.852 17 M CB 2.351 34.851 32.600 -0.166 0.000 1.708 17 M HN 0.594 nan 8.290 nan 0.000 0.471 18 L N 1.603 122.744 121.223 -0.137 0.000 2.362 18 L HA 0.685 5.025 4.340 0.000 0.000 0.271 18 L C -0.690 176.121 176.870 -0.098 0.000 1.002 18 L CA -1.065 53.703 54.840 -0.120 0.000 0.818 18 L CB 1.839 43.796 42.059 -0.171 0.000 1.298 18 L HN 0.557 nan 8.230 nan 0.000 0.420 19 R N 1.694 122.151 120.500 -0.071 0.000 2.599 19 R HA 0.273 4.613 4.340 0.000 0.000 0.295 19 R C -0.259 176.013 176.300 -0.047 0.000 0.963 19 R CA -0.770 55.292 56.100 -0.063 0.000 0.883 19 R CB 1.617 31.885 30.300 -0.054 0.000 1.171 19 R HN 0.642 nan 8.270 nan 0.000 0.450 20 E N 1.345 121.517 120.200 -0.048 0.000 2.325 20 E HA -0.268 4.082 4.350 0.000 0.000 0.232 20 E C -0.342 176.243 176.600 -0.027 0.000 1.276 20 E CA 0.769 57.145 56.400 -0.040 0.000 0.717 20 E CB -0.546 29.133 29.700 -0.036 0.000 1.192 20 E HN 0.193 nan 8.360 nan 0.000 0.380 21 R N 1.080 121.566 120.500 -0.022 0.000 2.449 21 R HA 0.080 4.420 4.340 0.000 0.000 0.296 21 R C 0.442 176.746 176.300 0.007 0.000 1.047 21 R CA 0.303 56.400 56.100 -0.005 0.000 1.018 21 R CB 0.360 30.660 30.300 -0.001 0.000 0.962 21 R HN 0.311 nan 8.270 nan 0.000 0.428 22 Q N 4.367 124.173 119.800 0.009 0.000 2.423 22 Q HA 0.267 4.607 4.340 0.000 0.000 0.235 22 Q C -0.020 175.994 176.000 0.024 0.000 1.100 22 Q CA 0.167 55.975 55.803 0.008 0.000 0.908 22 Q CB 0.528 29.270 28.738 0.006 0.000 1.312 22 Q HN 0.471 nan 8.270 nan 0.000 0.497 23 M N -1.396 118.221 119.600 0.029 0.000 2.732 23 M HA 0.392 4.872 4.480 0.000 0.000 0.272 23 M C -0.733 175.578 176.300 0.019 0.000 1.203 23 M CA -1.063 54.264 55.300 0.045 0.000 0.841 23 M CB 1.569 34.228 32.600 0.099 0.000 1.685 23 M HN 0.131 nan 8.290 nan 0.000 0.492 24 S N 0.773 116.442 115.700 -0.051 0.000 2.546 24 S HA 0.092 4.562 4.470 0.000 0.000 0.290 24 S C 0.344 174.918 174.600 -0.044 0.000 1.262 24 S CA -0.241 57.840 58.200 -0.198 0.000 1.083 24 S CB -0.028 62.732 63.200 -0.733 0.000 0.859 24 S HN 0.658 nan 8.310 nan 0.000 0.495 25 F N 5.698 125.544 119.950 -0.173 0.000 2.206 25 F HA 0.104 4.631 4.527 0.000 0.000 0.298 25 F C 1.838 177.559 175.800 -0.132 0.000 1.090 25 F CA 1.428 59.363 58.000 -0.109 0.000 1.323 25 F CB -0.353 38.581 39.000 -0.110 0.000 1.028 25 F HN 0.685 nan 8.300 nan 0.000 0.492 26 K N -0.668 119.497 120.400 -0.392 0.000 2.097 26 K HA -0.180 4.140 4.320 0.000 0.000 0.206 26 K C 1.950 178.352 176.600 -0.331 0.000 1.049 26 K CA 1.838 57.810 56.287 -0.524 0.000 0.933 26 K CB -0.559 31.499 32.500 -0.737 0.000 0.717 26 K HN 0.498 nan 8.250 nan 0.000 0.442 27 H N -0.217 118.658 119.070 -0.325 0.000 2.389 27 H HA -0.024 4.532 4.556 0.000 0.000 0.299 27 H C 2.227 177.411 175.328 -0.240 0.000 1.081 27 H CA 0.745 56.620 56.048 -0.288 0.000 1.345 27 H CB 0.287 30.002 29.762 -0.078 0.000 1.393 27 H HN 0.112 nan 8.280 nan 0.000 0.520 28 S N 0.832 116.512 115.700 -0.034 0.000 2.356 28 S HA -0.129 4.341 4.470 0.000 0.000 0.223 28 S C 1.892 176.408 174.600 -0.141 0.000 1.032 28 S CA 1.011 59.221 58.200 0.016 0.000 1.005 28 S CB -0.056 63.288 63.200 0.241 0.000 0.867 28 S HN 0.391 nan 8.310 nan 0.000 0.449 29 K N 1.659 121.864 120.400 -0.325 0.000 2.089 29 K HA -0.147 4.173 4.320 0.000 0.000 0.210 29 K C 2.417 178.871 176.600 -0.245 0.000 1.048 29 K CA 1.392 57.486 56.287 -0.322 0.000 0.926 29 K CB -0.446 31.807 32.500 -0.413 0.000 0.714 29 K HN 0.359 nan 8.250 nan 0.000 0.448 30 A N 1.509 124.169 122.820 -0.268 0.000 1.883 30 A HA -0.171 4.149 4.320 0.000 0.000 0.217 30 A C 2.183 179.658 177.584 -0.181 0.000 1.186 30 A CA 1.454 53.353 52.037 -0.229 0.000 0.624 30 A CB -0.595 18.220 19.000 -0.308 0.000 0.822 30 A HN 0.190 nan 8.150 nan 0.000 0.444 31 I N -0.454 119.962 120.570 -0.255 0.000 2.163 31 I HA -0.239 3.931 4.170 0.000 0.000 0.240 31 I C 3.022 178.944 176.117 -0.326 0.000 1.081 31 I CA 0.932 62.018 61.300 -0.358 0.000 1.353 31 I CB -0.512 37.014 38.000 -0.790 0.000 1.054 31 I HN 0.363 nan 8.210 nan 0.000 0.407 32 A N 1.034 123.687 122.820 -0.277 0.000 1.859 32 A HA -0.331 3.989 4.320 0.000 0.000 0.218 32 A C 2.415 179.945 177.584 -0.090 0.000 1.209 32 A CA 2.422 54.427 52.037 -0.053 0.000 0.639 32 A CB -1.001 18.025 19.000 0.043 0.000 0.835 32 A HN 0.370 nan 8.150 nan 0.000 0.450 33 R N -0.603 119.828 120.500 -0.116 0.000 2.159 33 R HA -0.298 4.042 4.340 0.000 0.000 0.249 33 R C 2.169 178.390 176.300 -0.132 0.000 1.136 33 R CA 2.449 58.476 56.100 -0.122 0.000 0.951 33 R CB -0.337 29.870 30.300 -0.154 0.000 0.876 33 R HN 0.604 nan 8.270 nan 0.000 0.440 34 E N 0.504 120.611 120.200 -0.154 0.000 2.152 34 E HA -0.126 4.224 4.350 0.000 0.000 0.192 34 E C 1.852 178.289 176.600 -0.271 0.000 0.983 34 E CA 1.571 57.850 56.400 -0.202 0.000 0.818 34 E CB -0.154 29.438 29.700 -0.180 0.000 0.758 34 E HN 0.689 nan 8.360 nan 0.000 0.467 35 I N -2.038 118.408 120.570 -0.207 0.000 3.226 35 I HA 0.138 4.308 4.170 0.000 0.000 0.277 35 I C 0.963 177.025 176.117 -0.091 0.000 1.243 35 I CA -0.208 60.988 61.300 -0.174 0.000 1.459 35 I CB -0.179 37.783 38.000 -0.064 0.000 1.093 35 I HN -0.165 nan 8.210 nan 0.000 0.453 36 K N 2.317 122.677 120.400 -0.066 0.000 2.484 36 K HA 0.216 4.536 4.320 0.000 0.000 0.280 36 K C 1.130 177.706 176.600 -0.040 0.000 1.013 36 K CA 1.250 57.521 56.287 -0.028 0.000 1.029 36 K CB 0.231 32.724 32.500 -0.012 0.000 0.902 36 K HN 0.540 nan 8.250 nan 0.000 0.481 37 G N 3.227 112.015 108.800 -0.019 0.000 2.284 37 G HA2 -0.259 3.701 3.960 0.000 0.000 0.230 37 G HA3 -0.259 3.701 3.960 0.000 0.000 0.230 37 G C -0.091 174.790 174.900 -0.031 0.000 1.021 37 G CA 0.096 45.181 45.100 -0.025 0.000 0.619 37 G HN 0.609 nan 8.290 nan 0.000 0.510 38 K N 0.729 121.102 120.400 -0.045 0.000 2.149 38 K HA 0.479 4.799 4.320 0.000 0.000 0.245 38 K C 0.099 176.691 176.600 -0.013 0.000 1.024 38 K CA 0.219 56.480 56.287 -0.042 0.000 0.899 38 K CB 0.387 32.844 32.500 -0.071 0.000 1.038 38 K HN 0.086 nan 8.250 nan 0.000 0.496 39 T N 1.054 115.606 114.554 -0.003 0.000 2.856 39 T HA 0.170 4.520 4.350 0.000 0.000 0.292 39 T C 1.312 176.026 174.700 0.022 0.000 0.980 39 T CA -0.017 62.088 62.100 0.009 0.000 1.091 39 T CB 1.400 70.276 68.868 0.013 0.000 0.936 39 T HN 0.655 nan 8.240 nan 0.000 0.503 40 A N 4.126 126.961 122.820 0.025 0.000 1.906 40 A HA -0.184 4.136 4.320 0.000 0.000 0.222 40 A C 2.452 180.067 177.584 0.051 0.000 1.282 40 A CA 2.726 54.786 52.037 0.039 0.000 0.675 40 A CB -1.531 17.489 19.000 0.032 0.000 0.838 40 A HN 0.964 nan 8.150 nan 0.000 0.469 41 G N -0.941 107.886 108.800 0.044 0.000 2.446 41 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 41 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 41 G C 1.395 176.330 174.900 0.058 0.000 1.168 41 G CA 1.103 46.232 45.100 0.049 0.000 0.771 41 G HN 0.728 nan 8.290 nan 0.000 0.551 42 E N 0.753 120.983 120.200 0.051 0.000 2.058 42 E HA -0.108 4.242 4.350 0.000 0.000 0.194 42 E C 2.968 179.626 176.600 0.098 0.000 0.997 42 E CA 0.843 57.279 56.400 0.060 0.000 0.801 42 E CB -0.302 29.415 29.700 0.029 0.000 0.746 42 E HN 0.399 nan 8.360 nan 0.000 0.450 43 A N 1.289 124.158 122.820 0.082 0.000 1.892 43 A HA -0.211 4.109 4.320 0.000 0.000 0.218 43 A C 2.585 180.275 177.584 0.177 0.000 1.188 43 A CA 1.783 53.894 52.037 0.123 0.000 0.631 43 A CB -0.938 18.118 19.000 0.094 0.000 0.822 43 A HN 0.132 nan 8.150 nan 0.000 0.447 44 V N 0.740 120.728 119.914 0.124 0.000 2.237 44 V HA -0.272 3.848 4.120 0.000 0.000 0.245 44 V C 2.220 178.372 176.094 0.098 0.000 1.046 44 V CA 2.271 64.635 62.300 0.106 0.000 1.007 44 V CB -0.961 30.910 31.823 0.079 0.000 0.638 44 V HN 0.537 nan 8.190 nan 0.000 0.445 45 D N -1.029 119.428 120.400 0.094 0.000 2.133 45 D HA -0.233 4.407 4.640 0.000 0.000 0.195 45 D C 1.922 178.274 176.300 0.088 0.000 0.997 45 D CA 1.938 55.985 54.000 0.078 0.000 0.840 45 D CB -0.288 40.558 40.800 0.076 0.000 0.947 45 D HN 0.596 nan 8.370 nan 0.000 0.452 46 Y N 1.784 122.094 120.300 0.017 0.000 2.070 46 Y HA -0.194 4.356 4.550 0.000 0.000 0.279 46 Y C 2.407 178.315 175.900 0.012 0.000 1.134 46 Y CA 1.401 59.507 58.100 0.009 0.000 1.113 46 Y CB -0.705 37.754 38.460 -0.002 0.000 0.981 46 Y HN -0.131 nan 8.280 nan 0.000 0.487 47 L N 0.256 121.466 121.223 -0.021 0.000 2.089 47 L HA -0.277 4.063 4.340 0.000 0.000 0.213 47 L C 2.318 179.125 176.870 -0.106 0.000 1.079 47 L CA 1.988 56.768 54.840 -0.100 0.000 0.758 47 L CB -0.661 41.444 42.059 0.076 0.000 0.891 47 L HN 0.403 nan 8.230 nan 0.000 0.433 48 E N -0.061 120.110 120.200 -0.048 0.000 2.152 48 E HA -0.139 4.211 4.350 0.000 0.000 0.192 48 E C 2.285 178.848 176.600 -0.062 0.000 0.983 48 E CA 0.929 57.310 56.400 -0.031 0.000 0.818 48 E CB -0.095 29.605 29.700 0.001 0.000 0.758 48 E HN 0.518 nan 8.360 nan 0.000 0.467 49 A N 0.965 123.722 122.820 -0.105 0.000 2.014 49 A HA -0.073 4.247 4.320 0.000 0.000 0.218 49 A C 2.426 179.940 177.584 -0.118 0.000 1.163 49 A CA 0.683 52.660 52.037 -0.101 0.000 0.652 49 A CB -0.282 18.657 19.000 -0.102 0.000 0.808 49 A HN 0.083 nan 8.150 nan 0.000 0.449 50 V N 0.359 120.139 119.914 -0.224 0.000 2.307 50 V HA -0.233 3.887 4.120 0.000 0.000 0.245 50 V C 2.373 178.466 176.094 -0.001 0.000 1.045 50 V CA 1.866 64.076 62.300 -0.150 0.000 1.024 50 V CB -0.707 30.925 31.823 -0.317 0.000 0.651 50 V HN 0.572 nan 8.190 nan 0.000 0.449 51 I N 0.028 120.574 120.570 -0.039 0.000 2.264 51 I HA -0.224 3.946 4.170 0.000 0.000 0.248 51 I C 2.576 178.676 176.117 -0.029 0.000 1.111 51 I CA 1.446 62.739 61.300 -0.012 0.000 1.382 51 I CB -0.307 37.688 38.000 -0.008 0.000 1.060 51 I HN 0.318 nan 8.210 nan 0.000 0.418 52 E N 0.816 120.992 120.200 -0.040 0.000 2.152 52 E HA -0.051 4.299 4.350 0.000 0.000 0.192 52 E C 1.492 178.029 176.600 -0.105 0.000 0.983 52 E CA 1.068 57.433 56.400 -0.057 0.000 0.818 52 E CB -0.099 29.575 29.700 -0.044 0.000 0.758 52 E HN 0.465 nan 8.360 nan 0.000 0.467 53 G N 0.138 108.886 108.800 -0.087 0.000 2.134 53 G HA2 -0.191 3.769 3.960 0.000 0.000 0.209 53 G HA3 -0.191 3.769 3.960 0.000 0.000 0.209 53 G C 0.403 175.255 174.900 -0.080 0.000 0.993 53 G CA 0.377 45.311 45.100 -0.277 0.000 0.669 53 G HN 0.290 nan 8.290 nan 0.000 0.519 54 D N -0.617 119.800 120.400 0.028 0.000 2.367 54 D HA 0.161 4.801 4.640 0.000 0.000 0.207 54 D C 0.893 177.247 176.300 0.090 0.000 1.034 54 D CA 0.759 54.786 54.000 0.045 0.000 0.861 54 D CB 0.627 41.430 40.800 0.005 0.000 0.943 54 D HN 0.424 nan 8.370 nan 0.000 0.515 55 Q N 0.979 120.835 119.800 0.094 0.000 2.321 55 Q HA 0.339 4.679 4.340 0.000 0.000 0.270 55 Q C -2.783 173.162 176.000 -0.093 0.000 1.032 55 Q CA -2.031 53.768 55.803 -0.007 0.000 0.784 55 Q CB 3.189 31.820 28.738 -0.179 0.000 1.264 55 Q HN -0.093 nan 8.270 nan 0.000 0.448 56 P HA 0.244 nan 4.420 nan 0.000 0.298 56 P C -0.887 176.267 177.300 -0.243 0.000 1.314 56 P CA -0.510 62.280 63.100 -0.516 0.000 0.854 56 P CB 1.566 32.990 31.700 -0.460 0.000 1.019 57 V N 6.022 125.762 119.914 -0.289 0.000 2.408 57 V HA 0.183 4.303 4.120 0.000 0.000 0.267 57 V C -1.992 174.114 176.094 0.021 0.000 1.047 57 V CA -1.806 60.492 62.300 -0.003 0.000 0.937 57 V CB 0.693 32.563 31.823 0.079 0.000 0.999 57 V HN 0.520 nan 8.190 nan 0.000 0.472 58 P HA 0.099 nan 4.420 nan 0.000 0.267 58 P C -0.603 176.892 177.300 0.325 0.000 1.209 58 P CA 0.376 63.567 63.100 0.152 0.000 0.763 58 P CB 0.054 31.786 31.700 0.054 0.000 0.816 59 F N 3.559 123.538 119.950 0.048 0.000 2.309 59 F HA 0.231 4.758 4.527 0.000 0.000 0.366 59 F C 1.450 177.274 175.800 0.040 0.000 1.104 59 F CA -0.514 57.507 58.000 0.035 0.000 1.179 59 F CB 0.867 39.929 39.000 0.105 0.000 1.437 59 F HN 0.253 nan 8.300 nan 0.000 0.528 60 K N 1.490 121.776 120.400 -0.191 0.000 2.284 60 K HA -0.053 4.267 4.320 0.000 0.000 0.198 60 K C 1.542 177.951 176.600 -0.318 0.000 1.048 60 K CA 0.448 56.342 56.287 -0.656 0.000 0.987 60 K CB 0.370 32.230 32.500 -1.067 0.000 0.800 60 K HN 0.562 nan 8.250 nan 0.000 0.486 61 Q N -0.163 119.476 119.800 -0.269 0.000 2.481 61 Q HA 0.020 4.360 4.340 0.000 0.000 0.219 61 Q C 0.229 176.039 176.000 -0.317 0.000 0.920 61 Q CA 0.241 55.845 55.803 -0.332 0.000 0.915 61 Q CB 0.732 29.158 28.738 -0.520 0.000 1.057 61 Q HN 0.265 nan 8.270 nan 0.000 0.581 62 H N 1.962 120.985 119.070 -0.079 0.000 2.508 62 H HA 0.156 4.712 4.556 0.000 0.000 0.224 62 H C -0.351 175.033 175.328 0.094 0.000 1.723 62 H CA -0.038 55.983 56.048 -0.045 0.000 1.251 62 H CB 0.059 29.722 29.762 -0.166 0.000 1.627 62 H HN 0.441 nan 8.280 nan 0.000 0.543 63 N N -0.401 118.453 118.700 0.257 0.000 2.177 63 N HA -0.078 4.662 4.740 0.000 0.000 0.218 63 N C 0.061 175.715 175.510 0.241 0.000 1.182 63 N CA -0.301 52.951 53.050 0.337 0.000 0.882 63 N CB 0.120 38.853 38.487 0.409 0.000 1.052 63 N HN 0.084 nan 8.380 nan 0.000 0.519 64 S N -0.307 115.505 115.700 0.186 0.000 2.546 64 S HA 0.405 4.875 4.470 0.000 0.000 0.290 64 S C 1.440 176.110 174.600 0.117 0.000 1.262 64 S CA 0.278 58.557 58.200 0.132 0.000 1.083 64 S CB 0.128 63.391 63.200 0.106 0.000 0.859 64 S HN 0.720 nan 8.310 nan 0.000 0.495 65 G N 1.848 110.698 108.800 0.084 0.000 2.253 65 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 65 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 65 G C 0.134 175.066 174.900 0.054 0.000 0.998 65 G CA -0.110 45.024 45.100 0.057 0.000 0.621 65 G HN 1.238 nan 8.290 nan 0.000 0.524 66 V N 1.921 121.894 119.914 0.097 0.000 2.655 66 V HA 0.508 4.628 4.120 0.000 0.000 0.300 66 V C 1.503 177.617 176.094 0.033 0.000 1.044 66 V CA 0.294 62.642 62.300 0.081 0.000 1.095 66 V CB 1.058 32.967 31.823 0.143 0.000 0.952 66 V HN 0.799 nan 8.190 nan 0.000 0.485 67 G N 2.675 111.472 108.800 -0.006 0.000 2.467 67 G HA2 0.299 4.259 3.960 0.000 0.000 0.257 67 G HA3 0.299 4.259 3.960 0.000 0.000 0.257 67 G C -0.285 174.641 174.900 0.044 0.000 1.227 67 G CA -0.445 44.629 45.100 -0.043 0.000 0.835 67 G HN 0.857 nan 8.290 nan 0.000 0.556 68 H N 0.951 119.981 119.070 -0.067 0.000 2.815 68 H HA 0.148 4.704 4.556 0.000 0.000 0.350 68 H C -0.057 175.232 175.328 -0.065 0.000 1.080 68 H CA -0.116 55.879 56.048 -0.088 0.000 1.433 68 H CB 0.928 30.630 29.762 -0.101 0.000 1.432 68 H HN 0.069 nan 8.280 nan 0.000 0.592 69 K N 1.883 122.308 120.400 0.041 0.000 2.358 69 K HA 0.078 4.398 4.320 0.000 0.000 0.260 69 K C 0.854 177.451 176.600 -0.005 0.000 0.956 69 K CA -0.359 55.931 56.287 0.006 0.000 0.834 69 K CB 1.925 34.391 32.500 -0.056 0.000 1.102 69 K HN 0.732 nan 8.250 nan 0.000 0.431 70 S N 2.537 118.244 115.700 0.012 0.000 2.383 70 S HA -0.172 4.298 4.470 0.000 0.000 0.229 70 S C 1.329 175.930 174.600 0.002 0.000 1.030 70 S CA 1.050 59.251 58.200 0.002 0.000 1.002 70 S CB -0.061 63.145 63.200 0.011 0.000 0.829 70 S HN 0.558 nan 8.310 nan 0.000 0.467 71 K N 0.799 121.206 120.400 0.013 0.000 2.283 71 K HA 0.132 4.452 4.320 0.000 0.000 0.202 71 K C 0.101 176.712 176.600 0.018 0.000 1.048 71 K CA 0.359 56.658 56.287 0.019 0.000 0.948 71 K CB -0.328 32.191 32.500 0.031 0.000 0.742 71 K HN 0.257 nan 8.250 nan 0.000 0.458 72 V N 2.862 122.780 119.914 0.008 0.000 2.529 72 V HA -0.059 4.061 4.120 0.000 0.000 0.292 72 V C -0.177 175.938 176.094 0.035 0.000 1.028 72 V CA 0.055 62.375 62.300 0.033 0.000 1.074 72 V CB 0.729 32.582 31.823 0.050 0.000 0.958 72 V HN 0.147 nan 8.190 nan 0.000 0.481 73 D N 3.418 123.848 120.400 0.051 0.000 2.278 73 D HA 0.577 5.217 4.640 0.000 0.000 0.245 73 D C 0.818 177.160 176.300 0.071 0.000 1.052 73 D CA 0.724 54.748 54.000 0.041 0.000 0.834 73 D CB 1.432 42.248 40.800 0.025 0.000 1.194 73 D HN 0.739 nan 8.370 nan 0.000 0.481 74 G N 3.263 112.102 108.800 0.066 0.000 2.199 74 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 74 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 74 G C -0.008 175.027 174.900 0.225 0.000 0.982 74 G CA 0.311 45.471 45.100 0.101 0.000 0.632 74 G HN 0.497 nan 8.290 nan 0.000 0.529 75 W N -0.086 121.171 121.300 -0.072 0.000 3.098 75 W HA 0.458 5.118 4.660 0.000 0.000 0.367 75 W C -0.116 176.319 176.519 -0.141 0.000 1.163 75 W CA 0.393 57.684 57.345 -0.090 0.000 1.113 75 W CB 1.139 30.560 29.460 -0.064 0.000 1.501 75 W HN 0.077 nan 8.180 nan 0.000 0.598 76 D N 0.499 120.346 120.400 -0.922 0.000 2.602 76 D HA 0.232 4.872 4.640 0.000 0.000 0.284 76 D C 0.204 176.245 176.300 -0.431 0.000 1.065 76 D CA 0.200 53.722 54.000 -0.796 0.000 0.923 76 D CB -0.312 39.662 40.800 -1.376 0.000 1.373 76 D HN 0.273 nan 8.370 nan 0.000 0.492 77 A N -0.038 122.610 122.820 -0.286 0.000 2.301 77 A HA 0.743 5.063 4.320 0.000 0.000 0.312 77 A C 0.338 178.015 177.584 0.156 0.000 1.182 77 A CA 0.141 52.236 52.037 0.097 0.000 0.826 77 A CB 1.014 20.150 19.000 0.226 0.000 1.134 77 A HN 0.435 nan 8.150 nan 0.000 0.501 78 G N 1.044 109.774 108.800 -0.117 0.000 2.646 78 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 78 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 78 G C -0.956 173.474 174.900 -0.783 0.000 1.445 78 G CA -0.697 44.142 45.100 -0.434 0.000 0.814 78 G HN 0.798 nan 8.290 nan 0.000 0.495 79 R N -1.471 118.283 120.500 -1.244 0.000 3.080 79 R HA 0.512 4.852 4.340 0.000 0.000 0.248 79 R C -1.322 174.422 176.300 -0.925 0.000 1.324 79 R CA -0.862 54.650 56.100 -0.979 0.000 1.036 79 R CB 1.394 31.153 30.300 -0.901 0.000 1.360 79 R HN 0.480 nan 8.270 nan 0.000 0.479 80 Y N 0.014 120.153 120.300 -0.268 0.000 2.562 80 Y HA 0.306 4.856 4.550 0.000 0.000 0.363 80 Y C -2.166 173.655 175.900 -0.132 0.000 0.991 80 Y CA -2.431 55.566 58.100 -0.170 0.000 1.121 80 Y CB 0.515 38.894 38.460 -0.135 0.000 1.159 80 Y HN 0.230 nan 8.280 nan 0.000 0.651 81 P HA -0.055 nan 4.420 nan 0.000 0.248 81 P C 0.677 177.997 177.300 0.033 0.000 1.550 81 P CA 0.461 63.514 63.100 -0.079 0.000 1.252 81 P CB -0.015 31.581 31.700 -0.172 0.000 1.869 82 E N 1.986 122.223 120.200 0.061 0.000 2.150 82 E HA -0.227 4.123 4.350 0.000 0.000 0.193 82 E C 1.682 178.333 176.600 0.085 0.000 0.985 82 E CA 0.990 57.426 56.400 0.061 0.000 0.814 82 E CB -0.220 29.508 29.700 0.048 0.000 0.752 82 E HN 0.250 nan 8.360 nan 0.000 0.466 83 K N 0.809 121.276 120.400 0.113 0.000 1.984 83 K HA -0.044 4.276 4.320 0.000 0.000 0.209 83 K C 2.277 178.969 176.600 0.153 0.000 1.046 83 K CA 1.274 57.634 56.287 0.122 0.000 0.934 83 K CB -0.392 32.185 32.500 0.128 0.000 0.717 83 K HN 0.186 nan 8.250 nan 0.000 0.438 84 A N 0.607 123.545 122.820 0.196 0.000 1.978 84 A HA -0.140 4.180 4.320 0.000 0.000 0.220 84 A C 2.140 179.893 177.584 0.281 0.000 1.170 84 A CA 2.074 54.264 52.037 0.256 0.000 0.636 84 A CB -0.598 18.562 19.000 0.266 0.000 0.810 84 A HN 0.397 nan 8.150 nan 0.000 0.448 85 S N -0.245 115.546 115.700 0.151 0.000 2.355 85 S HA -0.134 4.336 4.470 0.000 0.000 0.222 85 S C 1.910 176.619 174.600 0.180 0.000 1.031 85 S CA 1.544 59.814 58.200 0.115 0.000 0.993 85 S CB -0.232 62.987 63.200 0.032 0.000 0.859 85 S HN 0.657 nan 8.310 nan 0.000 0.453 86 K N 1.457 121.940 120.400 0.137 0.000 2.152 86 K HA -0.025 4.295 4.320 0.000 0.000 0.206 86 K C 2.225 178.907 176.600 0.136 0.000 1.048 86 K CA 1.166 57.522 56.287 0.115 0.000 0.933 86 K CB -0.271 32.279 32.500 0.084 0.000 0.721 86 K HN 0.343 nan 8.250 nan 0.000 0.447 87 A N 0.372 123.298 122.820 0.177 0.000 2.014 87 A HA -0.075 4.245 4.320 0.000 0.000 0.218 87 A C 1.732 179.377 177.584 0.102 0.000 1.163 87 A CA 0.984 53.098 52.037 0.128 0.000 0.652 87 A CB -0.395 18.683 19.000 0.131 0.000 0.808 87 A HN 0.164 nan 8.150 nan 0.000 0.449 88 F N -0.264 119.713 119.950 0.044 0.000 2.335 88 F HA 0.101 4.628 4.527 0.000 0.000 0.296 88 F C 1.939 177.764 175.800 0.042 0.000 1.091 88 F CA 0.653 58.679 58.000 0.043 0.000 1.399 88 F CB -0.220 38.811 39.000 0.053 0.000 1.067 88 F HN 0.080 nan 8.300 nan 0.000 0.520 89 L N -0.465 120.886 121.223 0.213 0.000 2.191 89 L HA -0.206 4.134 4.340 0.000 0.000 0.212 89 L C 1.752 178.670 176.870 0.080 0.000 1.103 89 L CA 1.000 55.918 54.840 0.131 0.000 0.769 89 L CB -0.495 41.626 42.059 0.104 0.000 0.908 89 L HN 0.041 nan 8.230 nan 0.000 0.438 90 D N -0.244 120.191 120.400 0.059 0.000 2.123 90 D HA -0.140 4.500 4.640 0.000 0.000 0.200 90 D C 1.997 178.298 176.300 0.001 0.000 0.976 90 D CA 0.784 54.799 54.000 0.024 0.000 0.831 90 D CB -0.004 40.801 40.800 0.009 0.000 0.974 90 D HN 0.084 nan 8.370 nan 0.000 0.469 91 L N 0.452 121.655 121.223 -0.032 0.000 2.046 91 L HA -0.070 4.270 4.340 0.000 0.000 0.208 91 L C 2.030 178.898 176.870 -0.004 0.000 1.077 91 L CA 1.421 56.222 54.840 -0.065 0.000 0.747 91 L CB -0.463 41.479 42.059 -0.194 0.000 0.896 91 L HN 0.029 nan 8.230 nan 0.000 0.432 92 L N -0.769 120.477 121.223 0.038 0.000 2.109 92 L HA -0.168 4.172 4.340 0.000 0.000 0.207 92 L C 2.539 179.437 176.870 0.046 0.000 1.086 92 L CA 1.391 56.265 54.840 0.057 0.000 0.760 92 L CB -0.509 41.604 42.059 0.091 0.000 0.910 92 L HN 0.430 nan 8.230 nan 0.000 0.437 93 E N 0.436 120.661 120.200 0.042 0.000 2.153 93 E HA -0.263 4.087 4.350 0.000 0.000 0.194 93 E C 1.827 178.446 176.600 0.031 0.000 0.988 93 E CA 1.453 57.875 56.400 0.037 0.000 0.811 93 E CB 0.119 29.839 29.700 0.033 0.000 0.746 93 E HN 0.417 nan 8.360 nan 0.000 0.466 94 N N 0.105 118.819 118.700 0.024 0.000 2.148 94 N HA -0.081 4.659 4.740 0.000 0.000 0.186 94 N C 1.703 177.232 175.510 0.032 0.000 1.031 94 N CA 1.724 54.787 53.050 0.022 0.000 0.848 94 N CB -0.244 38.250 38.487 0.012 0.000 1.005 94 N HN 0.198 nan 8.380 nan 0.000 0.427 95 A N 0.231 123.069 122.820 0.030 0.000 1.873 95 A HA -0.134 4.186 4.320 0.000 0.000 0.218 95 A C 2.332 179.935 177.584 0.033 0.000 1.193 95 A CA 1.967 54.023 52.037 0.031 0.000 0.629 95 A CB -1.168 17.847 19.000 0.026 0.000 0.826 95 A HN 0.200 nan 8.150 nan 0.000 0.447 96 V N -0.102 119.834 119.914 0.037 0.000 2.594 96 V HA -0.142 3.978 4.120 0.000 0.000 0.253 96 V C 2.640 178.773 176.094 0.065 0.000 1.069 96 V CA 1.662 63.990 62.300 0.047 0.000 1.082 96 V CB -1.306 30.544 31.823 0.047 0.000 0.680 96 V HN 0.657 nan 8.190 nan 0.000 0.469 97 G N 0.424 109.259 108.800 0.059 0.000 2.464 97 G HA2 -0.244 3.716 3.960 0.000 0.000 0.214 97 G HA3 -0.244 3.716 3.960 0.000 0.000 0.214 97 G C 1.324 176.284 174.900 0.100 0.000 1.218 97 G CA 0.971 46.110 45.100 0.065 0.000 0.794 97 G HN 0.590 nan 8.290 nan 0.000 0.542 98 N N 1.235 119.990 118.700 0.092 0.000 2.091 98 N HA -0.175 4.565 4.740 0.000 0.000 0.193 98 N C 2.549 178.173 175.510 0.189 0.000 1.021 98 N CA 0.945 54.074 53.050 0.132 0.000 0.862 98 N CB -0.220 38.322 38.487 0.093 0.000 1.018 98 N HN 0.360 nan 8.380 nan 0.000 0.429 99 A N 1.970 124.879 122.820 0.149 0.000 1.884 99 A HA -0.261 4.059 4.320 0.000 0.000 0.219 99 A C 1.807 179.583 177.584 0.320 0.000 1.197 99 A CA 2.045 54.205 52.037 0.206 0.000 0.637 99 A CB -0.587 18.463 19.000 0.084 0.000 0.827 99 A HN 0.215 nan 8.150 nan 0.000 0.450 100 D N -1.687 118.837 120.400 0.206 0.000 2.097 100 D HA -0.146 4.494 4.640 0.000 0.000 0.197 100 D C 1.753 178.146 176.300 0.155 0.000 0.984 100 D CA 1.781 55.881 54.000 0.167 0.000 0.826 100 D CB -0.708 40.166 40.800 0.124 0.000 0.973 100 D HN 0.703 nan 8.370 nan 0.000 0.460 101 H N 0.967 120.082 119.070 0.076 0.000 2.492 101 H HA -0.054 4.502 4.556 0.000 0.000 0.296 101 H C 1.467 176.817 175.328 0.038 0.000 1.095 101 H CA 1.406 57.483 56.048 0.048 0.000 1.281 101 H CB 0.071 29.861 29.762 0.046 0.000 1.374 101 H HN 0.166 nan 8.280 nan 0.000 0.545 102 Q N -1.455 118.371 119.800 0.043 0.000 2.360 102 Q HA 0.181 4.521 4.340 0.000 0.000 0.202 102 Q C 1.127 176.965 176.000 -0.269 0.000 0.915 102 Q CA 0.363 56.125 55.803 -0.068 0.000 0.943 102 Q CB 0.989 29.846 28.738 0.198 0.000 1.064 102 Q HN 0.667 nan 8.270 nan 0.000 0.511 103 G N 0.163 108.860 108.800 -0.171 0.000 2.179 103 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 103 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 103 G C -0.070 174.698 174.900 -0.221 0.000 0.990 103 G CA -0.376 44.584 45.100 -0.234 0.000 0.646 103 G HN 0.222 nan 8.290 nan 0.000 0.517 104 F N 0.648 120.596 119.950 -0.002 0.000 2.348 104 F HA 0.604 5.131 4.527 0.000 0.000 0.308 104 F C 0.817 176.624 175.800 0.012 0.000 1.175 104 F CA -0.425 57.577 58.000 0.005 0.000 1.080 104 F CB 0.493 39.498 39.000 0.008 0.000 1.341 104 F HN -0.061 nan 8.300 nan 0.000 0.518 105 D N 0.183 120.734 120.400 0.253 0.000 2.518 105 D HA 0.216 4.856 4.640 0.000 0.000 0.230 105 D C 1.213 177.582 176.300 0.115 0.000 1.138 105 D CA -0.097 53.985 54.000 0.137 0.000 0.964 105 D CB 0.435 41.293 40.800 0.098 0.000 1.011 105 D HN 0.576 nan 8.370 nan 0.000 0.517 106 G N 2.501 111.370 108.800 0.115 0.000 2.649 106 G HA2 -0.372 3.588 3.960 0.000 0.000 0.220 106 G HA3 -0.372 3.588 3.960 0.000 0.000 0.220 106 G C 1.256 176.182 174.900 0.043 0.000 1.189 106 G CA 0.959 46.100 45.100 0.069 0.000 0.777 106 G HN 0.551 nan 8.290 nan 0.000 0.602 107 E N 0.585 120.814 120.200 0.049 0.000 2.114 107 E HA -0.141 4.209 4.350 0.000 0.000 0.199 107 E C 2.756 179.377 176.600 0.034 0.000 1.008 107 E CA 1.013 57.437 56.400 0.041 0.000 0.810 107 E CB -0.260 29.465 29.700 0.042 0.000 0.739 107 E HN 0.471 nan 8.360 nan 0.000 0.456 108 A N 0.733 123.574 122.820 0.036 0.000 2.206 108 A HA 0.019 4.339 4.320 0.000 0.000 0.211 108 A C 1.126 178.721 177.584 0.018 0.000 1.158 108 A CA 0.133 52.188 52.037 0.030 0.000 0.761 108 A CB -0.230 18.792 19.000 0.036 0.000 0.801 108 A HN 0.102 nan 8.150 nan 0.000 0.473 109 M N 0.702 120.306 119.600 0.007 0.000 2.248 109 M HA 0.092 4.572 4.480 0.000 0.000 0.337 109 M C -0.186 176.103 176.300 -0.017 0.000 1.121 109 M CA 0.477 55.763 55.300 -0.024 0.000 1.155 109 M CB 0.463 33.019 32.600 -0.074 0.000 1.514 109 M HN 0.082 nan 8.290 nan 0.000 0.452 110 T N 3.526 118.066 114.554 -0.023 0.000 2.817 110 T HA 0.388 4.738 4.350 0.000 0.000 0.293 110 T C 0.426 175.120 174.700 -0.009 0.000 0.964 110 T CA -0.484 61.608 62.100 -0.012 0.000 1.085 110 T CB 0.305 69.167 68.868 -0.010 0.000 0.921 110 T HN 0.432 nan 8.240 nan 0.000 0.502 111 I N 4.224 124.797 120.570 0.004 0.000 2.453 111 I HA 0.058 4.228 4.170 0.000 0.000 0.300 111 I C 1.750 177.888 176.117 0.035 0.000 1.159 111 I CA 0.065 61.377 61.300 0.020 0.000 1.379 111 I CB 0.175 38.190 38.000 0.025 0.000 1.460 111 I HN 0.700 nan 8.210 nan 0.000 0.601 112 K N 5.468 125.895 120.400 0.045 0.000 2.103 112 K HA -0.069 4.251 4.320 0.000 0.000 0.204 112 K C 0.577 177.269 176.600 0.153 0.000 1.052 112 K CA 1.152 57.478 56.287 0.067 0.000 0.945 112 K CB 0.315 32.843 32.500 0.046 0.000 0.722 112 K HN 0.610 nan 8.250 nan 0.000 0.443 113 H N -1.132 117.957 119.070 0.032 0.000 3.029 113 H HA 0.342 4.898 4.556 0.000 0.000 0.358 113 H C -2.209 173.165 175.328 0.077 0.000 1.129 113 H CA -0.842 55.239 56.048 0.054 0.000 1.230 113 H CB 2.213 32.018 29.762 0.071 0.000 1.827 113 H HN -0.061 nan 8.280 nan 0.000 0.530 114 V N 4.085 123.808 119.914 -0.318 0.000 2.697 114 V HA 0.712 4.832 4.120 0.000 0.000 0.296 114 V C -1.804 174.146 176.094 -0.239 0.000 1.140 114 V CA 0.212 62.362 62.300 -0.250 0.000 0.921 114 V CB 1.023 32.850 31.823 0.006 0.000 1.036 114 V HN 0.950 nan 8.190 nan 0.000 0.438 115 A N 5.363 128.035 122.820 -0.247 0.000 2.486 115 A HA 1.018 5.338 4.320 0.000 0.000 0.300 115 A C -0.383 177.184 177.584 -0.029 0.000 1.048 115 A CA -0.075 51.898 52.037 -0.107 0.000 0.696 115 A CB 1.955 20.929 19.000 -0.043 0.000 1.278 115 A HN 2.133 nan 8.150 nan 0.000 0.405 116 A N 1.413 124.195 122.820 -0.062 0.000 2.312 116 A HA 0.806 5.126 4.320 0.000 0.000 0.328 116 A C -0.790 176.805 177.584 0.020 0.000 1.158 116 A CA -0.359 51.751 52.037 0.121 0.000 0.821 116 A CB 0.371 19.519 19.000 0.246 0.000 1.170 116 A HN 0.982 nan 8.150 nan 0.000 0.490 117 H N 0.286 119.511 119.070 0.260 0.000 2.782 117 H HA 0.373 4.929 4.556 0.000 0.000 0.347 117 H C -0.609 174.505 175.328 -0.357 0.000 1.038 117 H CA -0.626 55.444 56.048 0.036 0.000 1.255 117 H CB 1.443 31.190 29.762 -0.025 0.000 1.623 117 H HN 0.674 nan 8.280 nan 0.000 0.525 118 K N 2.706 122.569 120.400 -0.893 0.000 2.363 118 K HA 0.138 4.458 4.320 0.000 0.000 0.289 118 K C 0.132 176.519 176.600 -0.356 0.000 1.063 118 K CA -0.061 55.707 56.287 -0.865 0.000 0.967 118 K CB 0.340 32.140 32.500 -1.168 0.000 0.987 118 K HN 0.471 nan 8.250 nan 0.000 0.473 119 V N 2.993 122.773 119.914 -0.225 0.000 3.506 119 V HA 0.206 4.326 4.120 0.000 0.000 0.263 119 V C 0.945 176.968 176.094 -0.119 0.000 1.203 119 V CA 0.752 62.970 62.300 -0.137 0.000 1.133 119 V CB -0.176 31.586 31.823 -0.102 0.000 0.802 119 V HN 1.035 nan 8.190 nan 0.000 0.459 120 G N -0.370 108.349 108.800 -0.135 0.000 2.327 120 G HA2 0.340 4.300 3.960 0.000 0.000 0.291 120 G HA3 0.340 4.300 3.960 0.000 0.000 0.291 120 G C -1.771 173.073 174.900 -0.093 0.000 1.290 120 G CA -0.698 44.343 45.100 -0.099 0.000 0.857 120 G HN 0.108 nan 8.290 nan 0.000 0.520 121 E N -0.337 119.823 120.200 -0.066 0.000 2.314 121 E HA 0.383 4.733 4.350 0.000 0.000 0.272 121 E C -0.969 175.610 176.600 -0.034 0.000 0.884 121 E CA -0.686 55.681 56.400 -0.055 0.000 0.753 121 E CB 2.778 32.447 29.700 -0.052 0.000 1.213 121 E HN 0.498 nan 8.360 nan 0.000 0.432 122 Q N 3.039 122.824 119.800 -0.025 0.000 2.349 122 Q HA 0.122 4.462 4.340 0.000 0.000 0.254 122 Q C -0.696 175.307 176.000 0.005 0.000 0.980 122 Q CA -0.367 55.432 55.803 -0.008 0.000 0.924 122 Q CB 0.742 29.479 28.738 -0.001 0.000 1.209 122 Q HN 0.426 nan 8.270 nan 0.000 0.445 123 Q N 1.921 121.728 119.800 0.012 0.000 2.352 123 Q HA 0.410 4.750 4.340 0.000 0.000 0.260 123 Q C -0.154 175.881 176.000 0.058 0.000 0.976 123 Q CA 0.089 55.909 55.803 0.028 0.000 0.881 123 Q CB 1.232 29.983 28.738 0.021 0.000 1.235 123 Q HN 0.746 nan 8.270 nan 0.000 0.419 124 G N 1.131 109.988 108.800 0.096 0.000 2.619 124 G HA2 0.611 4.571 3.960 0.000 0.000 0.296 124 G HA3 0.611 4.571 3.960 0.000 0.000 0.296 124 G C -1.414 173.587 174.900 0.168 0.000 1.334 124 G CA -0.612 44.581 45.100 0.155 0.000 0.934 124 G HN 0.338 nan 8.290 nan 0.000 0.476 125 R N -0.086 120.493 120.500 0.132 0.000 2.502 125 R HA 0.548 4.888 4.340 0.000 0.000 0.300 125 R C -0.884 175.425 176.300 0.015 0.000 0.984 125 R CA -0.916 55.237 56.100 0.088 0.000 0.882 125 R CB 1.563 31.887 30.300 0.040 0.000 1.180 125 R HN 0.488 nan 8.270 nan 0.000 0.444 126 K N 4.843 125.246 120.400 0.005 0.000 2.339 126 K HA 0.532 4.852 4.320 0.000 0.000 0.264 126 K C -2.590 173.931 176.600 -0.133 0.000 0.986 126 K CA -2.194 53.969 56.287 -0.206 0.000 0.866 126 K CB 1.375 33.626 32.500 -0.414 0.000 1.103 126 K HN 0.258 nan 8.250 nan 0.000 0.441 127 P HA 0.107 nan 4.420 nan 0.000 0.267 127 P C -0.705 176.543 177.300 -0.087 0.000 1.209 127 P CA -0.099 62.946 63.100 -0.092 0.000 0.763 127 P CB 0.646 32.290 31.700 -0.092 0.000 0.816 128 R N 2.110 122.583 120.500 -0.046 0.000 2.944 128 R HA 0.773 5.113 4.340 0.000 0.000 0.233 128 R C 0.162 176.448 176.300 -0.023 0.000 1.346 128 R CA -1.160 54.922 56.100 -0.030 0.000 1.082 128 R CB 0.352 30.651 30.300 -0.002 0.000 1.434 128 R HN 0.404 nan 8.270 nan 0.000 0.510 129 A N 0.689 123.502 122.820 -0.013 0.000 2.296 129 A HA 0.404 4.724 4.320 0.000 0.000 0.264 129 A C 0.403 177.984 177.584 -0.006 0.000 1.097 129 A CA -0.193 51.838 52.037 -0.010 0.000 0.811 129 A CB 0.046 19.043 19.000 -0.005 0.000 1.072 129 A HN 0.762 nan 8.150 nan 0.000 0.495 130 M N -1.146 118.451 119.600 -0.005 0.000 2.856 130 M HA -0.210 4.270 4.480 0.000 0.000 0.189 130 M C 1.027 177.325 176.300 -0.004 0.000 0.612 130 M CA 1.467 56.765 55.300 -0.003 0.000 0.673 130 M CB -2.809 29.791 32.600 0.001 0.000 2.440 130 M HN 2.460 nan 8.290 nan 0.000 0.437 131 G N 0.323 109.119 108.800 -0.007 0.000 2.162 131 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 131 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 131 G C 0.152 175.048 174.900 -0.005 0.000 0.976 131 G CA 0.823 45.919 45.100 -0.007 0.000 0.655 131 G HN 0.848 nan 8.290 nan 0.000 0.533 132 R N 0.276 120.774 120.500 -0.003 0.000 2.720 132 R HA 0.825 5.165 4.340 0.000 0.000 0.272 132 R C -0.204 176.096 176.300 -0.000 0.000 0.991 132 R CA 0.155 56.256 56.100 0.001 0.000 1.010 132 R CB 1.505 31.809 30.300 0.007 0.000 1.141 132 R HN 0.803 nan 8.270 nan 0.000 0.494 133 A N 1.298 124.122 122.820 0.006 0.000 2.413 133 A HA 0.615 4.935 4.320 0.000 0.000 0.307 133 A C -1.073 176.531 177.584 0.032 0.000 1.087 133 A CA -0.604 51.438 52.037 0.009 0.000 0.750 133 A CB 1.761 20.762 19.000 0.002 0.000 1.296 133 A HN 0.897 nan 8.150 nan 0.000 0.423 134 S N 0.097 115.830 115.700 0.055 0.000 2.667 134 S HA 0.843 5.313 4.470 0.000 0.000 0.292 134 S C 0.070 174.753 174.600 0.137 0.000 1.126 134 S CA -0.180 58.074 58.200 0.089 0.000 0.881 134 S CB 1.256 64.518 63.200 0.103 0.000 1.132 134 S HN 2.148 nan 8.310 nan 0.000 0.492 135 A N 0.922 123.820 122.820 0.130 0.000 2.483 135 A HA 0.432 4.752 4.320 0.000 0.000 0.238 135 A C -0.376 177.371 177.584 0.271 0.000 1.070 135 A CA -0.263 51.862 52.037 0.147 0.000 0.770 135 A CB -0.096 18.948 19.000 0.074 0.000 1.008 135 A HN 0.982 nan 8.150 nan 0.000 0.497 136 W N 3.768 125.065 121.300 -0.004 0.000 1.752 136 W HA 0.187 4.847 4.660 0.000 0.000 0.308 136 W C -1.247 175.269 176.519 -0.006 0.000 0.978 136 W CA -0.769 56.574 57.345 -0.003 0.000 1.401 136 W CB 0.641 30.100 29.460 -0.001 0.000 1.522 136 W HN 0.838 nan 8.180 nan 0.000 0.359 137 N N 1.152 119.808 118.700 -0.073 0.000 2.476 137 N HA 0.440 5.180 4.740 0.000 0.000 0.276 137 N C -0.600 174.839 175.510 -0.118 0.000 1.204 137 N CA -0.289 52.725 53.050 -0.059 0.000 0.974 137 N CB 1.647 40.109 38.487 -0.042 0.000 1.204 137 N HN -0.099 nan 8.380 nan 0.000 0.543 138 S N 0.944 116.605 115.700 -0.065 0.000 2.498 138 S HA 0.485 4.955 4.470 0.000 0.000 0.317 138 S C -2.612 171.951 174.600 -0.062 0.000 1.090 138 S CA -1.079 57.082 58.200 -0.066 0.000 1.089 138 S CB 1.911 65.094 63.200 -0.027 0.000 0.997 138 S HN 0.325 nan 8.310 nan 0.000 0.470 139 P HA 0.235 nan 4.420 nan 0.000 0.276 139 P C -0.932 176.336 177.300 -0.054 0.000 1.230 139 P CA -0.332 62.727 63.100 -0.069 0.000 0.776 139 P CB 0.378 32.048 31.700 -0.051 0.000 0.888 140 Q N 1.240 120.995 119.800 -0.076 0.000 2.333 140 Q HA 0.486 4.826 4.340 0.000 0.000 0.265 140 Q C -0.934 175.017 176.000 -0.082 0.000 0.989 140 Q CA -0.822 54.944 55.803 -0.061 0.000 0.842 140 Q CB 1.665 30.366 28.738 -0.061 0.000 1.262 140 Q HN 0.199 nan 8.270 nan 0.000 0.451 141 V N 2.142 122.036 119.914 -0.033 0.000 2.628 141 V HA 0.402 4.522 4.120 0.000 0.000 0.306 141 V C -0.639 175.449 176.094 -0.010 0.000 1.045 141 V CA -0.771 61.525 62.300 -0.006 0.000 0.905 141 V CB 2.120 34.013 31.823 0.117 0.000 0.997 141 V HN 0.689 nan 8.190 nan 0.000 0.436 142 D N 1.473 121.874 120.400 0.002 0.000 2.342 142 D HA 0.724 5.364 4.640 0.000 0.000 0.243 142 D C -1.110 175.214 176.300 0.040 0.000 1.019 142 D CA -0.020 53.967 54.000 -0.022 0.000 0.864 142 D CB 2.226 42.990 40.800 -0.060 0.000 1.315 142 D HN 0.505 nan 8.370 nan 0.000 0.468 143 V N 1.039 120.922 119.914 -0.051 0.000 2.817 143 V HA 0.477 4.597 4.120 0.000 0.000 0.303 143 V C -1.580 174.429 176.094 -0.142 0.000 1.151 143 V CA -0.710 61.558 62.300 -0.053 0.000 0.929 143 V CB 1.845 33.549 31.823 -0.198 0.000 1.030 143 V HN 0.621 nan 8.190 nan 0.000 0.427 144 E N 6.037 126.166 120.200 -0.118 0.000 2.204 144 E HA 0.739 5.089 4.350 0.000 0.000 0.276 144 E C -1.291 175.235 176.600 -0.122 0.000 0.974 144 E CA -0.955 55.330 56.400 -0.191 0.000 0.815 144 E CB 2.622 32.177 29.700 -0.241 0.000 1.119 144 E HN 0.613 nan 8.360 nan 0.000 0.393 145 L N 2.819 124.046 121.223 0.007 0.000 2.422 145 L HA 0.557 4.897 4.340 0.000 0.000 0.264 145 L C -1.773 175.183 176.870 0.144 0.000 0.984 145 L CA -0.808 54.051 54.840 0.032 0.000 0.819 145 L CB 1.901 43.968 42.059 0.013 0.000 1.330 145 L HN 0.756 nan 8.230 nan 0.000 0.410 146 I N 5.793 126.431 120.570 0.114 0.000 2.468 146 I HA 0.367 4.537 4.170 0.000 0.000 0.284 146 I C -0.913 175.222 176.117 0.031 0.000 1.038 146 I CA -0.486 60.873 61.300 0.097 0.000 1.083 146 I CB 1.755 39.851 38.000 0.159 0.000 1.223 146 I HN 0.445 nan 8.210 nan 0.000 0.443 147 L N 5.853 127.056 121.223 -0.033 0.000 2.334 147 L HA 0.536 4.876 4.340 0.000 0.000 0.277 147 L C 0.007 176.793 176.870 -0.141 0.000 1.075 147 L CA -0.236 54.557 54.840 -0.077 0.000 0.804 147 L CB 1.507 43.502 42.059 -0.106 0.000 1.174 147 L HN 0.616 nan 8.230 nan 0.000 0.438 148 E N 2.000 122.128 120.200 -0.120 0.000 2.314 148 E HA 0.245 4.595 4.350 0.000 0.000 0.272 148 E C -1.158 175.374 176.600 -0.113 0.000 0.884 148 E CA -0.737 55.584 56.400 -0.131 0.000 0.753 148 E CB 1.774 31.437 29.700 -0.062 0.000 1.213 148 E HN 0.521 nan 8.360 nan 0.000 0.432 149 E N 3.628 123.762 120.200 -0.110 0.000 2.415 149 E HA 0.086 4.436 4.350 0.000 0.000 0.263 149 E C -1.990 174.610 176.600 0.001 0.000 0.995 149 E CA -1.196 55.191 56.400 -0.022 0.000 0.915 149 E CB 0.428 30.171 29.700 0.072 0.000 0.951 149 E HN 0.345 nan 8.360 nan 0.000 0.449 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.107 63.100 0.011 0.000 0.800 150 P CB 0.000 31.710 31.700 0.016 0.000 0.726