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 2v1l_1_A DATA FIRST_RESID 5 DATA SEQUENCE LFKPTHLPIS KPFHALLANI LSEHQAXXXX XXXXXEVVMN FRDSSYSAED DATA SEQUENCE GGFHPVEIAL SQSSDGQWCI EYITDFAYVX XXFPELERCL DFDFQRGDFF DATA SEQUENCE TAYHGWNPIV GNRDARELYQ LWESNFLAYV ATEAFDDISL T 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.627 176.870 -0.405 0.000 1.165 5 L CA 0.000 54.693 54.840 -0.244 0.000 0.813 5 L CB 0.000 41.873 42.059 -0.311 0.000 0.961 6 F N 1.628 121.515 119.950 -0.105 0.000 2.482 6 F HA 0.747 5.266 4.527 -0.012 0.000 0.331 6 F C 0.009 175.697 175.800 -0.187 0.000 1.115 6 F CA -0.463 57.470 58.000 -0.112 0.000 0.955 6 F CB 1.802 40.687 39.000 -0.193 0.000 1.136 6 F HN -0.244 nan 8.300 nan 0.000 0.452 7 K N 2.747 123.200 120.400 0.087 0.000 2.610 7 K HA 0.501 4.812 4.320 -0.015 0.000 0.278 7 K C -2.982 173.635 176.600 0.029 0.000 0.964 7 K CA -1.497 54.805 56.287 0.024 0.000 0.859 7 K CB 3.039 35.532 32.500 -0.011 0.000 1.434 7 K HN 0.332 nan 8.250 nan 0.000 0.410 8 P HA 0.503 nan 4.420 nan 0.000 0.296 8 P C -1.384 175.882 177.300 -0.057 0.000 1.297 8 P CA -0.563 62.521 63.100 -0.027 0.000 0.947 8 P CB 1.816 33.487 31.700 -0.048 0.000 1.366 9 T N -4.650 109.837 114.554 -0.112 0.000 2.838 9 T HA 0.362 4.703 4.350 -0.015 0.000 0.292 9 T C 0.517 175.156 174.700 -0.101 0.000 1.113 9 T CA -0.532 61.517 62.100 -0.085 0.000 1.008 9 T CB 0.825 69.505 68.868 -0.313 0.000 1.259 9 T HN 0.390 nan 8.240 nan 0.000 0.520 10 H N -0.100 118.976 119.070 0.010 0.000 2.539 10 H HA 0.364 4.911 4.556 -0.016 0.000 0.267 10 H C 0.101 175.406 175.328 -0.038 0.000 0.982 10 H CA 0.095 56.149 56.048 0.010 0.000 1.146 10 H CB 0.229 30.024 29.762 0.055 0.000 1.382 10 H HN 0.185 nan 8.280 nan 0.000 0.577 11 L N 2.332 123.538 121.223 -0.027 0.000 2.331 11 L HA 0.276 4.607 4.340 -0.015 0.000 0.275 11 L C -1.880 174.816 176.870 -0.289 0.000 1.022 11 L CA -2.072 52.633 54.840 -0.226 0.000 0.812 11 L CB 1.915 43.684 42.059 -0.484 0.000 1.257 11 L HN -0.110 nan 8.230 nan 0.000 0.435 12 P HA 0.142 nan 4.420 nan 0.000 0.230 12 P C -0.146 177.106 177.300 -0.080 0.000 1.791 12 P CA -0.044 62.998 63.100 -0.098 0.000 1.020 12 P CB -0.438 31.250 31.700 -0.020 0.000 1.977 13 I N 0.476 120.917 120.570 -0.215 0.000 2.668 13 I HA -0.036 4.125 4.170 -0.015 0.000 0.285 13 I C 1.139 177.163 176.117 -0.155 0.000 1.168 13 I CA 0.484 61.653 61.300 -0.218 0.000 1.424 13 I CB 0.125 37.902 38.000 -0.372 0.000 1.377 13 I HN 0.142 nan 8.210 nan 0.000 0.560 14 S N 5.491 121.122 115.700 -0.116 0.000 2.601 14 S HA 0.146 4.607 4.470 -0.015 0.000 0.271 14 S C 1.145 175.715 174.600 -0.051 0.000 1.305 14 S CA -0.735 57.439 58.200 -0.043 0.000 1.022 14 S CB 1.404 64.604 63.200 -0.000 0.000 0.940 14 S HN 0.529 nan 8.310 nan 0.000 0.525 15 K N 2.062 122.507 120.400 0.074 0.000 2.044 15 K HA -0.129 4.181 4.320 -0.015 0.000 0.210 15 K C -0.971 175.692 176.600 0.105 0.000 1.049 15 K CA 1.627 58.004 56.287 0.149 0.000 0.927 15 K CB -1.099 31.472 32.500 0.120 0.000 0.713 15 K HN 0.432 nan 8.250 nan 0.000 0.443 16 P HA -0.171 nan 4.420 nan 0.000 0.218 16 P C 1.023 178.355 177.300 0.052 0.000 1.148 16 P CA 1.031 64.157 63.100 0.043 0.000 0.822 16 P CB 0.028 31.738 31.700 0.017 0.000 0.784 17 F N -0.612 119.271 119.950 -0.111 0.000 2.163 17 F HA -0.146 4.371 4.527 -0.016 0.000 0.297 17 F C 2.265 177.962 175.800 -0.171 0.000 1.094 17 F CA 1.625 59.543 58.000 -0.137 0.000 1.290 17 F CB -0.672 38.226 39.000 -0.171 0.000 1.017 17 F HN 0.008 nan 8.300 nan 0.000 0.483 18 H N -0.792 118.290 119.070 0.020 0.000 2.353 18 H HA -0.087 4.461 4.556 -0.014 0.000 0.300 18 H C 2.374 177.688 175.328 -0.024 0.000 1.090 18 H CA 1.021 56.993 56.048 -0.127 0.000 1.327 18 H CB -0.341 29.478 29.762 0.094 0.000 1.383 18 H HN 0.342 nan 8.280 nan 0.000 0.508 19 A N 0.999 123.902 122.820 0.137 0.000 1.908 19 A HA -0.180 4.131 4.320 -0.015 0.000 0.218 19 A C 2.271 179.862 177.584 0.012 0.000 1.181 19 A CA 1.570 53.657 52.037 0.084 0.000 0.627 19 A CB -0.700 18.337 19.000 0.061 0.000 0.818 19 A HN 0.355 nan 8.150 nan 0.000 0.445 20 L N -0.176 121.004 121.223 -0.071 0.000 2.017 20 L HA -0.134 4.197 4.340 -0.015 0.000 0.208 20 L C 2.309 179.115 176.870 -0.106 0.000 1.073 20 L CA 1.796 56.573 54.840 -0.105 0.000 0.745 20 L CB -0.540 41.410 42.059 -0.181 0.000 0.894 20 L HN 0.415 nan 8.230 nan 0.000 0.432 21 L N -0.575 120.507 121.223 -0.235 0.000 1.994 21 L HA -0.197 4.134 4.340 -0.015 0.000 0.208 21 L C 2.736 179.642 176.870 0.061 0.000 1.071 21 L CA 1.333 56.057 54.840 -0.193 0.000 0.745 21 L CB -1.106 40.608 42.059 -0.574 0.000 0.892 21 L HN 0.401 nan 8.230 nan 0.000 0.431 22 A N 0.036 122.994 122.820 0.231 0.000 1.917 22 A HA -0.298 4.013 4.320 -0.015 0.000 0.219 22 A C 2.146 179.760 177.584 0.049 0.000 1.182 22 A CA 2.314 54.474 52.037 0.205 0.000 0.633 22 A CB -0.973 18.166 19.000 0.232 0.000 0.819 22 A HN 0.554 nan 8.150 nan 0.000 0.448 23 N N -0.331 118.391 118.700 0.036 0.000 2.084 23 N HA -0.127 4.604 4.740 -0.015 0.000 0.190 23 N C 1.781 177.291 175.510 -0.001 0.000 1.030 23 N CA 1.677 54.735 53.050 0.013 0.000 0.849 23 N CB -0.178 38.315 38.487 0.011 0.000 1.012 23 N HN 0.548 nan 8.380 nan 0.000 0.423 24 I N 1.145 121.707 120.570 -0.012 0.000 2.394 24 I HA -0.226 3.935 4.170 -0.015 0.000 0.251 24 I C 2.209 178.296 176.117 -0.051 0.000 1.136 24 I CA 0.430 61.710 61.300 -0.033 0.000 1.425 24 I CB -0.097 37.873 38.000 -0.050 0.000 1.079 24 I HN 0.183 nan 8.210 nan 0.000 0.425 25 L N 0.361 121.529 121.223 -0.091 0.000 1.943 25 L HA -0.243 4.088 4.340 -0.015 0.000 0.215 25 L C 2.851 179.695 176.870 -0.043 0.000 1.074 25 L CA 2.171 56.921 54.840 -0.150 0.000 0.759 25 L CB -0.842 41.015 42.059 -0.337 0.000 0.888 25 L HN 0.353 nan 8.230 nan 0.000 0.433 26 S N -1.147 114.533 115.700 -0.033 0.000 2.402 26 S HA -0.190 4.271 4.470 -0.015 0.000 0.229 26 S C 1.700 176.311 174.600 0.019 0.000 1.021 26 S CA 0.975 59.176 58.200 0.001 0.000 0.974 26 S CB -0.428 62.771 63.200 -0.001 0.000 0.800 26 S HN 0.386 nan 8.310 nan 0.000 0.484 27 E N 0.146 120.361 120.200 0.024 0.000 2.209 27 E HA -0.192 4.149 4.350 -0.015 0.000 0.196 27 E C 1.972 178.610 176.600 0.062 0.000 0.993 27 E CA 1.168 57.588 56.400 0.034 0.000 0.819 27 E CB -0.159 29.561 29.700 0.033 0.000 0.745 27 E HN 0.713 nan 8.360 nan 0.000 0.477 28 H N -0.386 118.665 119.070 -0.033 0.000 2.439 28 H HA 0.055 4.602 4.556 -0.016 0.000 0.299 28 H C 2.057 177.380 175.328 -0.009 0.000 1.033 28 H CA 0.555 56.588 56.048 -0.026 0.000 1.348 28 H CB 0.507 30.245 29.762 -0.039 0.000 1.449 28 H HN 0.109 nan 8.280 nan 0.000 0.544 29 Q N 0.892 120.741 119.800 0.081 0.000 2.234 29 Q HA -0.049 4.282 4.340 -0.015 0.000 0.206 29 Q C 0.623 176.627 176.000 0.007 0.000 0.980 29 Q CA 0.942 56.777 55.803 0.053 0.000 0.869 29 Q CB 0.158 28.936 28.738 0.067 0.000 0.912 29 Q HN 0.359 nan 8.270 nan 0.000 0.436 41 V N 4.130 124.212 119.914 0.279 0.000 2.925 41 V HA 0.635 4.746 4.120 -0.015 0.000 0.311 41 V C -1.294 174.856 176.094 0.094 0.000 1.104 41 V CA -0.527 61.883 62.300 0.184 0.000 0.954 41 V CB 2.252 34.182 31.823 0.179 0.000 1.022 41 V HN 0.477 nan 8.190 nan 0.000 0.427 42 V N 6.586 126.526 119.914 0.044 0.000 2.483 42 V HA 0.524 4.635 4.120 -0.015 0.000 0.297 42 V C -0.173 175.911 176.094 -0.016 0.000 1.027 42 V CA -0.420 61.896 62.300 0.027 0.000 0.855 42 V CB 1.713 33.578 31.823 0.070 0.000 0.995 42 V HN 0.852 nan 8.190 nan 0.000 0.424 43 M N 4.352 123.951 119.600 -0.002 0.000 2.300 43 M HA 0.514 4.985 4.480 -0.015 0.000 0.348 43 M C -0.641 175.667 176.300 0.012 0.000 1.151 43 M CA -0.260 55.004 55.300 -0.061 0.000 1.046 43 M CB 1.393 33.992 32.600 -0.001 0.000 1.647 43 M HN 0.580 nan 8.290 nan 0.000 0.451 44 N N 1.865 120.482 118.700 -0.138 0.000 2.314 44 N HA 0.598 5.329 4.740 -0.015 0.000 0.294 44 N C -1.778 173.583 175.510 -0.248 0.000 1.029 44 N CA -0.357 52.677 53.050 -0.027 0.000 0.845 44 N CB 1.641 40.125 38.487 -0.004 0.000 1.321 44 N HN 0.393 nan 8.380 nan 0.000 0.481 45 F N 1.206 121.096 119.950 -0.100 0.000 2.449 45 F HA 0.542 5.059 4.527 -0.016 0.000 0.342 45 F C 0.390 176.035 175.800 -0.260 0.000 1.127 45 F CA -0.820 56.968 58.000 -0.354 0.000 0.975 45 F CB 1.421 39.939 39.000 -0.803 0.000 1.146 45 F HN 0.086 nan 8.300 nan 0.000 0.444 46 R N 1.247 121.830 120.500 0.138 0.000 2.628 46 R HA 0.254 4.585 4.340 -0.015 0.000 0.288 46 R C -1.615 174.998 176.300 0.522 0.000 0.980 46 R CA -1.058 55.243 56.100 0.335 0.000 0.891 46 R CB 2.260 32.684 30.300 0.206 0.000 1.188 46 R HN 0.486 nan 8.270 nan 0.000 0.450 47 D N 1.321 122.068 120.400 0.577 0.000 2.380 47 D HA 0.007 4.638 4.640 -0.015 0.000 0.230 47 D C 1.006 177.508 176.300 0.336 0.000 1.154 47 D CA -0.201 54.046 54.000 0.412 0.000 0.859 47 D CB 1.336 42.380 40.800 0.407 0.000 1.045 47 D HN 0.514 nan 8.370 nan 0.000 0.495 48 S N 2.123 117.971 115.700 0.246 0.000 2.469 48 S HA -0.199 4.262 4.470 -0.015 0.000 0.238 48 S C 1.640 176.355 174.600 0.192 0.000 0.998 48 S CA 1.198 59.517 58.200 0.197 0.000 0.957 48 S CB -0.413 62.870 63.200 0.140 0.000 0.764 48 S HN 0.401 nan 8.310 nan 0.000 0.514 49 S N -0.650 115.173 115.700 0.206 0.000 2.528 49 S HA 0.124 4.585 4.470 -0.015 0.000 0.219 49 S C 0.444 175.170 174.600 0.210 0.000 0.985 49 S CA -0.564 57.739 58.200 0.171 0.000 0.914 49 S CB -0.839 62.443 63.200 0.137 0.000 0.776 49 S HN 0.572 nan 8.310 nan 0.000 0.526 50 Y N 4.443 124.848 120.300 0.176 0.000 2.650 50 Y HA 0.390 4.932 4.550 -0.015 0.000 0.331 50 Y C 0.305 176.347 175.900 0.236 0.000 1.165 50 Y CA -0.214 58.013 58.100 0.211 0.000 1.473 50 Y CB 0.004 38.638 38.460 0.289 0.000 1.224 50 Y HN 0.390 nan 8.280 nan 0.000 0.533 51 S N 3.845 119.341 115.700 -0.340 0.000 2.667 51 S HA 0.766 5.227 4.470 -0.015 0.000 0.292 51 S C 0.598 174.834 174.600 -0.607 0.000 1.126 51 S CA -0.504 57.433 58.200 -0.439 0.000 0.881 51 S CB 1.375 64.434 63.200 -0.236 0.000 1.132 51 S HN 0.919 nan 8.310 nan 0.000 0.492 52 A N 0.460 122.834 122.820 -0.744 0.000 1.972 52 A HA 0.125 4.436 4.320 -0.015 0.000 0.219 52 A C 1.362 178.813 177.584 -0.223 0.000 1.169 52 A CA 1.330 53.044 52.037 -0.539 0.000 0.635 52 A CB -0.595 18.021 19.000 -0.639 0.000 0.810 52 A HN 0.881 nan 8.150 nan 0.000 0.446 53 E N -1.272 118.812 120.200 -0.194 0.000 3.105 53 E HA 0.090 4.431 4.350 -0.015 0.000 0.198 53 E C -0.545 176.011 176.600 -0.073 0.000 0.976 53 E CA -0.136 56.206 56.400 -0.097 0.000 1.219 53 E CB 0.530 30.182 29.700 -0.079 0.000 1.081 53 E HN 0.415 nan 8.360 nan 0.000 0.464 54 D N -0.298 120.052 120.400 -0.082 0.000 2.454 54 D HA 0.125 4.756 4.640 -0.015 0.000 0.214 54 D C 1.121 177.416 176.300 -0.008 0.000 1.088 54 D CA 0.877 54.852 54.000 -0.042 0.000 0.855 54 D CB 1.054 41.829 40.800 -0.041 0.000 1.025 54 D HN 0.319 nan 8.370 nan 0.000 0.502 55 G N 0.710 109.520 108.800 0.017 0.000 2.553 55 G HA2 0.199 4.150 3.960 -0.015 0.000 0.242 55 G HA3 0.199 4.150 3.960 -0.015 0.000 0.242 55 G C 0.498 175.535 174.900 0.230 0.000 1.277 55 G CA -0.196 44.986 45.100 0.137 0.000 0.910 55 G HN 1.012 nan 8.290 nan 0.000 0.576 56 G N -2.944 105.912 108.800 0.094 0.000 2.422 56 G HA2 0.448 4.399 3.960 -0.015 0.000 0.607 56 G HA3 0.448 4.399 3.960 -0.015 0.000 0.607 56 G C -0.512 174.272 174.900 -0.193 0.000 1.270 56 G CA 0.061 45.184 45.100 0.039 0.000 0.992 56 G HN 1.617 nan 8.290 nan 0.000 0.499 57 F N 1.251 121.156 119.950 -0.075 0.000 2.404 57 F HA 0.502 5.020 4.527 -0.015 0.000 0.339 57 F C 1.327 176.957 175.800 -0.284 0.000 1.105 57 F CA -0.423 57.396 58.000 -0.301 0.000 1.087 57 F CB 1.094 39.776 39.000 -0.531 0.000 1.143 57 F HN 0.450 nan 8.300 nan 0.000 0.491 58 H N 2.942 121.892 119.070 -0.200 0.000 2.928 58 H HA 0.104 4.650 4.556 -0.015 0.000 0.338 58 H C -2.047 173.393 175.328 0.187 0.000 1.047 58 H CA -1.761 54.123 56.048 -0.272 0.000 1.435 58 H CB 0.284 30.061 29.762 0.025 0.000 1.428 58 H HN 0.257 nan 8.280 nan 0.000 0.590 59 P HA 0.011 nan 4.420 nan 0.000 0.272 59 P C -0.765 176.823 177.300 0.480 0.000 1.223 59 P CA -0.073 63.253 63.100 0.376 0.000 0.784 59 P CB 0.866 32.720 31.700 0.257 0.000 0.923 60 V N 1.739 121.887 119.914 0.390 0.000 2.709 60 V HA 0.388 4.499 4.120 -0.015 0.000 0.308 60 V C -0.144 176.210 176.094 0.434 0.000 1.062 60 V CA -0.551 61.976 62.300 0.378 0.000 0.901 60 V CB 1.930 33.862 31.823 0.182 0.000 1.003 60 V HN 0.532 nan 8.190 nan 0.000 0.425 61 E N 3.724 124.195 120.200 0.451 0.000 2.210 61 E HA 0.720 5.061 4.350 -0.015 0.000 0.266 61 E C -1.685 175.103 176.600 0.313 0.000 0.883 61 E CA -0.593 56.064 56.400 0.427 0.000 0.761 61 E CB 1.824 31.866 29.700 0.571 0.000 1.156 61 E HN 0.633 nan 8.360 nan 0.000 0.412 62 I N 2.856 123.563 120.570 0.228 0.000 2.498 62 I HA 0.545 4.706 4.170 -0.015 0.000 0.290 62 I C -0.658 175.400 176.117 -0.098 0.000 1.032 62 I CA -0.756 60.596 61.300 0.087 0.000 1.073 62 I CB 2.094 40.209 38.000 0.191 0.000 1.251 62 I HN 0.535 nan 8.210 nan 0.000 0.426 63 A N 7.497 130.072 122.820 -0.408 0.000 2.331 63 A HA 0.947 5.258 4.320 -0.015 0.000 0.320 63 A C -1.010 176.518 177.584 -0.093 0.000 1.138 63 A CA -0.443 51.370 52.037 -0.373 0.000 0.790 63 A CB 0.941 19.435 19.000 -0.844 0.000 1.206 63 A HN 0.665 nan 8.150 nan 0.000 0.470 64 L N 1.772 123.047 121.223 0.087 0.000 2.401 64 L HA 0.725 5.056 4.340 -0.015 0.000 0.266 64 L C 0.163 177.263 176.870 0.382 0.000 0.991 64 L CA -0.618 54.396 54.840 0.290 0.000 0.818 64 L CB 2.540 44.826 42.059 0.377 0.000 1.321 64 L HN 0.795 nan 8.230 nan 0.000 0.413 65 S N 0.452 116.361 115.700 0.347 0.000 2.542 65 S HA 0.581 5.042 4.470 -0.015 0.000 0.293 65 S C -1.011 173.527 174.600 -0.104 0.000 1.089 65 S CA -0.996 57.301 58.200 0.161 0.000 0.961 65 S CB 1.801 65.047 63.200 0.076 0.000 1.062 65 S HN 0.602 nan 8.310 nan 0.000 0.483 66 Q N 1.895 121.348 119.800 -0.577 0.000 2.314 66 Q HA 0.463 4.794 4.340 -0.015 0.000 0.257 66 Q C 0.196 175.906 176.000 -0.482 0.000 0.975 66 Q CA -0.442 54.742 55.803 -1.032 0.000 0.933 66 Q CB 1.064 29.075 28.738 -1.212 0.000 1.195 66 Q HN 0.660 nan 8.270 nan 0.000 0.426 67 S N 1.654 117.128 115.700 -0.376 0.000 2.598 67 S HA 0.002 4.463 4.470 -0.015 0.000 0.256 67 S C 1.226 175.717 174.600 -0.183 0.000 1.350 67 S CA 0.143 58.223 58.200 -0.199 0.000 0.984 67 S CB 0.570 63.691 63.200 -0.131 0.000 0.930 67 S HN 0.779 nan 8.310 nan 0.000 0.577 68 S N 1.344 116.975 115.700 -0.114 0.000 2.355 68 S HA -0.149 4.312 4.470 -0.015 0.000 0.222 68 S C 1.428 175.975 174.600 -0.089 0.000 1.031 68 S CA 1.262 59.407 58.200 -0.091 0.000 0.993 68 S CB -0.755 62.409 63.200 -0.059 0.000 0.859 68 S HN 0.909 nan 8.310 nan 0.000 0.453 69 D N 0.780 121.131 120.400 -0.081 0.000 2.371 69 D HA 0.125 4.756 4.640 -0.015 0.000 0.221 69 D C 1.497 177.744 176.300 -0.089 0.000 0.986 69 D CA 1.007 54.965 54.000 -0.071 0.000 0.899 69 D CB -0.314 40.454 40.800 -0.053 0.000 0.902 69 D HN 0.653 nan 8.370 nan 0.000 0.530 70 G N 1.000 109.720 108.800 -0.133 0.000 2.481 70 G HA2 -0.238 3.712 3.960 -0.015 0.000 0.200 70 G HA3 -0.238 3.712 3.960 -0.015 0.000 0.200 70 G C 0.233 175.005 174.900 -0.212 0.000 1.012 70 G CA 0.092 45.097 45.100 -0.159 0.000 0.676 70 G HN 0.625 nan 8.290 nan 0.000 0.488 71 Q N 0.072 119.775 119.800 -0.161 0.000 2.259 71 Q HA 0.541 4.872 4.340 -0.015 0.000 0.246 71 Q C -0.381 175.533 176.000 -0.144 0.000 0.920 71 Q CA -0.935 54.791 55.803 -0.128 0.000 0.895 71 Q CB 1.057 29.751 28.738 -0.074 0.000 1.220 71 Q HN 0.387 nan 8.270 nan 0.000 0.439 72 W N 1.545 122.727 121.300 -0.196 0.000 2.184 72 W HA 0.383 5.042 4.660 -0.001 0.000 0.338 72 W C -0.591 175.980 176.519 0.087 0.000 1.257 72 W CA -0.355 56.943 57.345 -0.078 0.000 1.243 72 W CB 1.015 30.382 29.460 -0.155 0.000 1.122 72 W HN 0.594 nan 8.180 nan 0.000 0.585 73 C N 4.261 123.787 119.300 0.378 0.000 2.408 73 C HA 0.468 4.919 4.460 -0.015 0.000 0.321 73 C C 0.155 175.330 174.990 0.310 0.000 1.245 73 C CA -1.252 57.935 59.018 0.282 0.000 1.523 73 C CB 0.267 28.102 27.740 0.159 0.000 2.178 73 C HN 0.579 nan 8.230 nan 0.000 0.488 74 I N 3.692 124.396 120.570 0.223 0.000 2.379 74 I HA 0.117 4.278 4.170 -0.015 0.000 0.290 74 I C 1.208 177.466 176.117 0.235 0.000 1.063 74 I CA 0.489 61.887 61.300 0.164 0.000 1.351 74 I CB 0.550 38.552 38.000 0.003 0.000 1.410 74 I HN 0.716 nan 8.210 nan 0.000 0.505 75 E N 7.143 127.476 120.200 0.223 0.000 2.030 75 E HA -0.029 4.312 4.350 -0.015 0.000 0.189 75 E C -0.716 176.135 176.600 0.419 0.000 0.974 75 E CA 1.176 57.732 56.400 0.259 0.000 0.807 75 E CB 0.073 29.843 29.700 0.117 0.000 0.771 75 E HN 0.741 nan 8.360 nan 0.000 0.451 76 Y N -1.982 118.513 120.300 0.324 0.000 2.638 76 Y HA 0.642 5.183 4.550 -0.015 0.000 0.335 76 Y C -1.018 175.013 175.900 0.218 0.000 1.155 76 Y CA -1.229 56.998 58.100 0.211 0.000 1.046 76 Y CB 1.048 39.550 38.460 0.070 0.000 1.303 76 Y HN -0.256 nan 8.280 nan 0.000 0.460 77 I N 2.170 122.951 120.570 0.352 0.000 2.466 77 I HA 0.506 4.667 4.170 -0.015 0.000 0.289 77 I C -1.095 175.037 176.117 0.025 0.000 1.026 77 I CA -0.663 60.753 61.300 0.193 0.000 1.078 77 I CB 2.450 40.489 38.000 0.064 0.000 1.249 77 I HN 0.754 nan 8.210 nan 0.000 0.429 78 T N 3.506 118.054 114.554 -0.010 0.000 2.848 78 T HA 0.270 4.611 4.350 -0.015 0.000 0.285 78 T C -0.976 173.507 174.700 -0.362 0.000 0.995 78 T CA -0.588 61.314 62.100 -0.330 0.000 0.970 78 T CB 1.948 70.520 68.868 -0.494 0.000 0.976 78 T HN 0.489 nan 8.240 nan 0.000 0.441 79 D N 2.319 122.474 120.400 -0.408 0.000 2.308 79 D HA 0.427 5.058 4.640 -0.015 0.000 0.242 79 D C -1.081 175.053 176.300 -0.277 0.000 1.059 79 D CA -0.459 53.492 54.000 -0.081 0.000 0.830 79 D CB 0.787 41.693 40.800 0.177 0.000 1.161 79 D HN 0.285 nan 8.370 nan 0.000 0.494 80 F N 1.379 121.359 119.950 0.050 0.000 2.507 80 F HA 0.739 5.257 4.527 -0.016 0.000 0.327 80 F C 0.649 176.302 175.800 -0.245 0.000 1.068 80 F CA -0.695 57.260 58.000 -0.075 0.000 0.965 80 F CB 2.158 41.120 39.000 -0.063 0.000 1.192 80 F HN 0.397 nan 8.300 nan 0.000 0.476 81 A N 0.816 123.573 122.820 -0.105 0.000 2.587 81 A HA 0.697 5.008 4.320 -0.015 0.000 0.293 81 A C -2.098 175.429 177.584 -0.095 0.000 1.087 81 A CA -0.725 51.164 52.037 -0.245 0.000 0.692 81 A CB 0.655 19.304 19.000 -0.585 0.000 1.291 81 A HN 0.574 nan 8.150 nan 0.000 0.407 82 Y N 0.332 120.719 120.300 0.145 0.000 2.377 82 Y HA 0.440 4.981 4.550 -0.014 0.000 0.330 82 Y C 0.755 176.667 175.900 0.019 0.000 1.108 82 Y CA 0.504 58.633 58.100 0.049 0.000 1.308 82 Y CB 0.905 39.341 38.460 -0.040 0.000 1.216 82 Y HN 0.438 nan 8.280 nan 0.000 0.518 88 P HA 0.689 nan 4.420 nan 0.000 0.303 88 P C -1.259 176.173 177.300 0.219 0.000 1.350 88 P CA -0.228 62.916 63.100 0.074 0.000 0.880 88 P CB 2.611 34.275 31.700 -0.061 0.000 1.018 89 E N 0.526 120.900 120.200 0.291 0.000 2.359 89 E HA 0.463 4.804 4.350 -0.015 0.000 0.266 89 E C -0.670 176.048 176.600 0.196 0.000 0.920 89 E CA -1.038 55.545 56.400 0.306 0.000 0.788 89 E CB 1.748 31.552 29.700 0.172 0.000 1.279 89 E HN 0.346 nan 8.360 nan 0.000 0.438 90 L N 2.230 123.435 121.223 -0.030 0.000 2.361 90 L HA 0.191 4.522 4.340 -0.015 0.000 0.278 90 L C 0.048 176.919 176.870 0.003 0.000 1.113 90 L CA 0.507 55.224 54.840 -0.205 0.000 0.849 90 L CB 0.185 42.064 42.059 -0.300 0.000 1.155 90 L HN 0.373 nan 8.230 nan 0.000 0.452 91 E N 3.799 124.028 120.200 0.048 0.000 2.244 91 E HA 0.408 4.749 4.350 -0.015 0.000 0.266 91 E C -0.729 175.941 176.600 0.118 0.000 0.914 91 E CA -1.115 55.334 56.400 0.081 0.000 0.794 91 E CB 1.894 31.610 29.700 0.028 0.000 1.210 91 E HN 0.451 nan 8.360 nan 0.000 0.414 92 R N 0.439 120.950 120.500 0.018 0.000 2.585 92 R HA -0.019 4.312 4.340 -0.015 0.000 0.275 92 R C 0.501 176.731 176.300 -0.118 0.000 1.018 92 R CA 0.034 55.994 56.100 -0.233 0.000 1.072 92 R CB 0.406 30.480 30.300 -0.376 0.000 0.953 92 R HN 0.591 nan 8.270 nan 0.000 0.419 93 C N 3.730 122.934 119.300 -0.161 0.000 2.341 93 C HA 0.361 4.812 4.460 -0.015 0.000 0.372 93 C C -0.147 174.786 174.990 -0.095 0.000 1.430 93 C CA -0.036 58.939 59.018 -0.072 0.000 2.316 93 C CB 0.158 27.867 27.740 -0.051 0.000 2.416 93 C HN 0.632 nan 8.230 nan 0.000 0.583 94 L N 1.763 122.870 121.223 -0.193 0.000 2.401 94 L HA 0.597 4.928 4.340 -0.015 0.000 0.266 94 L C -1.499 175.045 176.870 -0.543 0.000 0.991 94 L CA 0.087 54.703 54.840 -0.373 0.000 0.818 94 L CB 1.863 43.683 42.059 -0.399 0.000 1.321 94 L HN 0.206 nan 8.230 nan 0.000 0.413 95 D N 1.139 121.140 120.400 -0.664 0.000 2.964 95 D HA 0.559 5.190 4.640 -0.015 0.000 0.234 95 D C -1.674 174.183 176.300 -0.737 0.000 1.223 95 D CA -0.189 53.467 54.000 -0.572 0.000 0.889 95 D CB 1.242 41.837 40.800 -0.342 0.000 1.609 95 D HN 0.147 nan 8.370 nan 0.000 0.523 96 F N 2.418 122.208 119.950 -0.266 0.000 2.382 96 F HA 0.287 4.804 4.527 -0.016 0.000 0.361 96 F C 0.003 175.461 175.800 -0.571 0.000 1.109 96 F CA -0.967 56.778 58.000 -0.425 0.000 1.031 96 F CB 1.479 40.149 39.000 -0.550 0.000 1.234 96 F HN 0.169 nan 8.300 nan 0.000 0.445 97 D N 3.624 123.861 120.400 -0.272 0.000 2.454 97 D HA 0.203 4.834 4.640 -0.015 0.000 0.225 97 D C 0.377 176.580 176.300 -0.163 0.000 1.081 97 D CA -0.222 53.700 54.000 -0.129 0.000 0.864 97 D CB 0.495 41.294 40.800 -0.002 0.000 1.040 97 D HN 0.274 nan 8.370 nan 0.000 0.517 98 F N 1.655 121.719 119.950 0.190 0.000 2.234 98 F HA -0.019 4.499 4.527 -0.015 0.000 0.296 98 F C 2.489 178.363 175.800 0.122 0.000 1.089 98 F CA 0.399 58.483 58.000 0.141 0.000 1.343 98 F CB -0.287 38.786 39.000 0.122 0.000 1.040 98 F HN 0.357 nan 8.300 nan 0.000 0.498 99 Q N 0.045 120.010 119.800 0.275 0.000 2.133 99 Q HA -0.263 4.068 4.340 -0.015 0.000 0.208 99 Q C 2.202 178.270 176.000 0.112 0.000 0.991 99 Q CA 1.970 57.882 55.803 0.180 0.000 0.867 99 Q CB -0.256 28.584 28.738 0.170 0.000 0.911 99 Q HN 0.354 nan 8.270 nan 0.000 0.417 100 R N -1.588 118.960 120.500 0.081 0.000 2.282 100 R HA 0.075 4.406 4.340 -0.015 0.000 0.195 100 R C 0.641 176.955 176.300 0.024 0.000 0.909 100 R CA 0.633 56.748 56.100 0.025 0.000 1.039 100 R CB 0.688 30.974 30.300 -0.023 0.000 1.015 100 R HN 0.378 nan 8.270 nan 0.000 0.513 101 G N 1.318 110.150 108.800 0.053 0.000 2.147 101 G HA2 -0.204 3.747 3.960 -0.015 0.000 0.244 101 G HA3 -0.204 3.747 3.960 -0.015 0.000 0.244 101 G C -0.736 174.200 174.900 0.061 0.000 1.005 101 G CA 0.399 45.528 45.100 0.047 0.000 0.713 101 G HN 0.337 nan 8.290 nan 0.000 0.515 102 D N -0.626 119.815 120.400 0.070 0.000 2.433 102 D HA 0.713 5.344 4.640 -0.015 0.000 0.236 102 D C 0.106 176.516 176.300 0.184 0.000 1.026 102 D CA -0.260 53.818 54.000 0.130 0.000 0.884 102 D CB 1.677 42.563 40.800 0.143 0.000 1.384 102 D HN 0.280 nan 8.370 nan 0.000 0.477 103 F N -0.142 119.840 119.950 0.054 0.000 2.579 103 F HA 0.778 5.295 4.527 -0.016 0.000 0.324 103 F C -1.521 174.203 175.800 -0.127 0.000 1.058 103 F CA -1.317 56.621 58.000 -0.104 0.000 0.944 103 F CB 1.334 40.255 39.000 -0.131 0.000 1.245 103 F HN 0.163 nan 8.300 nan 0.000 0.477 104 F N 1.034 120.660 119.950 -0.541 0.000 2.565 104 F HA 0.757 5.275 4.527 -0.015 0.000 0.313 104 F C -0.946 174.530 175.800 -0.540 0.000 1.091 104 F CA -0.180 57.325 58.000 -0.825 0.000 0.915 104 F CB 2.270 40.537 39.000 -1.221 0.000 1.208 104 F HN 0.777 nan 8.300 nan 0.000 0.453 105 T N 3.638 117.402 114.554 -1.317 0.000 2.896 105 T HA 0.544 4.885 4.350 -0.015 0.000 0.297 105 T C 0.550 174.352 174.700 -1.497 0.000 1.108 105 T CA 0.090 61.603 62.100 -0.978 0.000 1.004 105 T CB 1.798 70.555 68.868 -0.186 0.000 1.159 105 T HN 0.745 nan 8.240 nan 0.000 0.499 106 A N 0.944 123.194 122.820 -0.950 0.000 2.019 106 A HA -0.045 4.266 4.320 -0.015 0.000 0.219 106 A C 1.405 178.584 177.584 -0.676 0.000 1.164 106 A CA 1.674 53.252 52.037 -0.765 0.000 0.644 106 A CB -0.718 17.928 19.000 -0.591 0.000 0.805 106 A HN 0.842 nan 8.150 nan 0.000 0.449 107 Y N -1.345 118.776 120.300 -0.298 0.000 2.301 107 Y HA -0.004 4.537 4.550 -0.015 0.000 0.295 107 Y C 2.425 178.130 175.900 -0.324 0.000 1.119 107 Y CA 1.003 58.942 58.100 -0.268 0.000 1.162 107 Y CB -0.647 37.660 38.460 -0.255 0.000 1.046 107 Y HN 0.432 nan 8.280 nan 0.000 0.538 108 H N -0.237 118.718 119.070 -0.191 0.000 2.529 108 H HA 0.154 4.701 4.556 -0.015 0.000 0.277 108 H C 1.715 176.819 175.328 -0.373 0.000 0.999 108 H CA 0.756 56.677 56.048 -0.211 0.000 1.256 108 H CB -0.226 29.447 29.762 -0.148 0.000 1.402 108 H HN 0.444 nan 8.280 nan 0.000 0.566 109 G N 0.954 109.460 108.800 -0.491 0.000 2.578 109 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.275 109 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.275 109 G C -0.771 173.719 174.900 -0.685 0.000 1.271 109 G CA 0.108 44.868 45.100 -0.567 0.000 0.941 109 G HN 0.438 nan 8.290 nan 0.000 0.564 110 W N 1.516 122.749 121.300 -0.112 0.000 2.322 110 W HA 0.689 5.340 4.660 -0.015 0.000 0.307 110 W C 0.454 176.779 176.519 -0.323 0.000 1.220 110 W CA -0.505 56.718 57.345 -0.203 0.000 1.210 110 W CB 0.949 30.358 29.460 -0.085 0.000 1.223 110 W HN 0.531 nan 8.180 nan 0.000 0.511 111 N N 2.952 121.451 118.700 -0.334 0.000 2.331 111 N HA 0.377 5.108 4.740 -0.015 0.000 0.280 111 N C -2.904 172.554 175.510 -0.087 0.000 1.155 111 N CA -1.742 51.157 53.050 -0.253 0.000 0.822 111 N CB 2.469 40.772 38.487 -0.306 0.000 1.619 111 N HN -0.070 nan 8.380 nan 0.000 0.476 112 P HA 0.346 nan 4.420 nan 0.000 0.274 112 P C 0.685 178.141 177.300 0.261 0.000 1.231 112 P CA -0.300 62.877 63.100 0.128 0.000 0.790 112 P CB 1.340 33.080 31.700 0.066 0.000 0.951 113 I N 1.054 121.754 120.570 0.218 0.000 2.400 113 I HA -0.149 4.012 4.170 -0.015 0.000 0.248 113 I C 2.141 178.320 176.117 0.102 0.000 1.109 113 I CA 0.728 62.154 61.300 0.209 0.000 1.425 113 I CB -0.330 37.776 38.000 0.176 0.000 1.094 113 I HN 0.105 nan 8.210 nan 0.000 0.425 114 V N 1.250 121.170 119.914 0.009 0.000 2.258 114 V HA -0.376 3.735 4.120 -0.015 0.000 0.252 114 V C 1.819 177.968 176.094 0.091 0.000 1.039 114 V CA 2.412 64.691 62.300 -0.034 0.000 1.060 114 V CB -1.238 30.491 31.823 -0.158 0.000 0.690 114 V HN 0.615 nan 8.190 nan 0.000 0.482 115 G N 0.244 109.087 108.800 0.072 0.000 3.702 115 G HA2 0.144 4.095 3.960 -0.015 0.000 0.288 115 G HA3 0.144 4.095 3.960 -0.015 0.000 0.288 115 G C 0.038 174.978 174.900 0.066 0.000 1.193 115 G CA -0.139 45.005 45.100 0.074 0.000 0.952 115 G HN 0.425 nan 8.290 nan 0.000 0.544 116 N N 0.591 119.334 118.700 0.072 0.000 2.419 116 N HA 0.221 4.952 4.740 -0.015 0.000 0.277 116 N C 1.000 176.526 175.510 0.028 0.000 1.006 116 N CA -0.625 52.473 53.050 0.080 0.000 0.923 116 N CB 1.774 40.355 38.487 0.157 0.000 1.140 116 N HN 0.153 nan 8.380 nan 0.000 0.488 117 R N 2.659 123.178 120.500 0.033 0.000 2.140 117 R HA 0.041 4.372 4.340 -0.015 0.000 0.213 117 R C 0.235 176.523 176.300 -0.019 0.000 1.059 117 R CA 0.880 56.985 56.100 0.009 0.000 1.000 117 R CB 0.242 30.558 30.300 0.028 0.000 0.910 117 R HN 0.512 nan 8.270 nan 0.000 0.455 118 D N 0.631 121.030 120.400 -0.001 0.000 2.144 118 D HA -0.104 4.527 4.640 -0.015 0.000 0.199 118 D C 1.692 177.798 176.300 -0.324 0.000 0.984 118 D CA 1.502 55.476 54.000 -0.043 0.000 0.834 118 D CB -0.093 40.792 40.800 0.142 0.000 0.955 118 D HN 0.347 nan 8.370 nan 0.000 0.465 119 A N 0.569 123.060 122.820 -0.548 0.000 1.883 119 A HA -0.222 4.089 4.320 -0.015 0.000 0.217 119 A C 2.151 179.538 177.584 -0.327 0.000 1.186 119 A CA 1.680 53.193 52.037 -0.875 0.000 0.624 119 A CB -0.503 18.081 19.000 -0.693 0.000 0.822 119 A HN 0.126 nan 8.150 nan 0.000 0.444 120 R N -0.537 119.862 120.500 -0.169 0.000 2.062 120 R HA -0.185 4.146 4.340 -0.015 0.000 0.231 120 R C 2.226 178.512 176.300 -0.024 0.000 1.136 120 R CA 1.908 57.969 56.100 -0.065 0.000 0.948 120 R CB -0.265 30.015 30.300 -0.035 0.000 0.845 120 R HN 0.543 nan 8.270 nan 0.000 0.430 121 E N 0.473 120.651 120.200 -0.037 0.000 2.072 121 E HA -0.183 4.158 4.350 -0.015 0.000 0.191 121 E C 1.877 178.476 176.600 -0.002 0.000 0.985 121 E CA 1.014 57.406 56.400 -0.013 0.000 0.801 121 E CB -0.303 29.395 29.700 -0.004 0.000 0.750 121 E HN 0.280 nan 8.360 nan 0.000 0.452 122 L N -0.130 121.082 121.223 -0.018 0.000 2.012 122 L HA -0.156 4.175 4.340 -0.015 0.000 0.210 122 L C 2.230 179.175 176.870 0.124 0.000 1.073 122 L CA 2.019 56.888 54.840 0.049 0.000 0.748 122 L CB -0.901 41.130 42.059 -0.047 0.000 0.891 122 L HN 0.347 nan 8.230 nan 0.000 0.431 123 Y N -0.133 120.119 120.300 -0.080 0.000 2.181 123 Y HA -0.272 4.270 4.550 -0.014 0.000 0.288 123 Y C 2.575 178.396 175.900 -0.132 0.000 1.146 123 Y CA 2.030 59.932 58.100 -0.330 0.000 1.164 123 Y CB -0.192 37.887 38.460 -0.635 0.000 0.982 123 Y HN 0.346 nan 8.280 nan 0.000 0.515 124 Q N -0.157 119.581 119.800 -0.103 0.000 2.084 124 Q HA -0.179 4.152 4.340 -0.015 0.000 0.202 124 Q C 2.285 178.178 176.000 -0.178 0.000 0.978 124 Q CA 1.922 57.645 55.803 -0.134 0.000 0.844 124 Q CB -0.213 28.505 28.738 -0.032 0.000 0.898 124 Q HN 0.509 nan 8.270 nan 0.000 0.426 125 L N -0.994 120.171 121.223 -0.097 0.000 2.027 125 L HA -0.183 4.148 4.340 -0.015 0.000 0.206 125 L C 2.244 179.049 176.870 -0.109 0.000 1.074 125 L CA 1.273 56.067 54.840 -0.077 0.000 0.745 125 L CB -0.575 41.483 42.059 -0.002 0.000 0.898 125 L HN 0.379 nan 8.230 nan 0.000 0.433 126 W N 1.284 122.461 121.300 -0.204 0.000 2.318 126 W HA -0.280 4.371 4.660 -0.015 0.000 0.313 126 W C 2.583 178.920 176.519 -0.304 0.000 1.221 126 W CA 2.200 59.433 57.345 -0.187 0.000 1.266 126 W CB -0.093 29.305 29.460 -0.104 0.000 1.150 126 W HN 0.161 nan 8.180 nan 0.000 0.496 127 E N -0.465 119.400 120.200 -0.558 0.000 2.106 127 E HA -0.232 4.109 4.350 -0.015 0.000 0.192 127 E C 2.335 178.623 176.600 -0.520 0.000 0.984 127 E CA 1.474 57.426 56.400 -0.746 0.000 0.806 127 E CB -0.456 28.786 29.700 -0.763 0.000 0.750 127 E HN 0.245 nan 8.360 nan 0.000 0.458 128 S N 0.383 115.845 115.700 -0.398 0.000 2.370 128 S HA -0.194 4.267 4.470 -0.015 0.000 0.226 128 S C 1.632 175.983 174.600 -0.415 0.000 1.033 128 S CA 1.783 59.797 58.200 -0.311 0.000 1.011 128 S CB -0.437 62.632 63.200 -0.217 0.000 0.852 128 S HN 0.353 nan 8.310 nan 0.000 0.457 129 N N -0.387 118.001 118.700 -0.520 0.000 2.039 129 N HA -0.099 4.631 4.740 -0.015 0.000 0.193 129 N C 1.605 176.370 175.510 -1.241 0.000 1.044 129 N CA 1.621 54.191 53.050 -0.799 0.000 0.847 129 N CB -0.395 37.720 38.487 -0.620 0.000 1.030 129 N HN 0.458 nan 8.380 nan 0.000 0.422 130 F N 2.202 121.439 119.950 -1.189 0.000 2.091 130 F HA -0.137 4.381 4.527 -0.015 0.000 0.299 130 F C 1.936 177.424 175.800 -0.520 0.000 1.103 130 F CA 1.269 58.739 58.000 -0.884 0.000 1.228 130 F CB -0.402 37.873 39.000 -1.208 0.000 0.984 130 F HN -0.014 nan 8.300 nan 0.000 0.477 131 L N -0.192 120.729 121.223 -0.502 0.000 2.083 131 L HA -0.215 4.115 4.340 -0.015 0.000 0.209 131 L C 2.809 179.457 176.870 -0.369 0.000 1.083 131 L CA 1.131 55.733 54.840 -0.397 0.000 0.752 131 L CB -1.270 40.670 42.059 -0.198 0.000 0.899 131 L HN 0.269 nan 8.230 nan 0.000 0.433 132 A N -0.453 122.129 122.820 -0.396 0.000 1.908 132 A HA -0.238 4.073 4.320 -0.015 0.000 0.218 132 A C 2.074 179.528 177.584 -0.217 0.000 1.181 132 A CA 1.580 53.446 52.037 -0.285 0.000 0.627 132 A CB -0.775 18.067 19.000 -0.263 0.000 0.818 132 A HN 0.333 nan 8.150 nan 0.000 0.445 133 Y N -0.053 120.028 120.300 -0.365 0.000 2.114 133 Y HA -0.146 4.395 4.550 -0.015 0.000 0.284 133 Y C 2.731 178.297 175.900 -0.556 0.000 1.143 133 Y CA 0.632 58.382 58.100 -0.584 0.000 1.135 133 Y CB -1.386 36.671 38.460 -0.672 0.000 0.980 133 Y HN 0.084 nan 8.280 nan 0.000 0.499 134 V N 0.193 119.929 119.914 -0.296 0.000 2.287 134 V HA -0.324 3.787 4.120 -0.015 0.000 0.248 134 V C 2.587 178.588 176.094 -0.156 0.000 1.053 134 V CA 1.955 64.131 62.300 -0.206 0.000 1.027 134 V CB -1.502 30.086 31.823 -0.392 0.000 0.646 134 V HN 0.434 nan 8.190 nan 0.000 0.447 135 A N 0.358 123.072 122.820 -0.178 0.000 2.067 135 A HA -0.159 4.152 4.320 -0.015 0.000 0.219 135 A C 2.189 179.710 177.584 -0.104 0.000 1.158 135 A CA 2.026 53.991 52.037 -0.121 0.000 0.661 135 A CB -0.673 18.257 19.000 -0.117 0.000 0.801 135 A HN 0.660 nan 8.150 nan 0.000 0.452 136 T N -3.372 111.102 114.554 -0.133 0.000 3.145 136 T HA 0.335 4.676 4.350 -0.015 0.000 0.255 136 T C 0.099 174.705 174.700 -0.157 0.000 1.039 136 T CA 0.433 62.459 62.100 -0.123 0.000 0.928 136 T CB -0.397 68.406 68.868 -0.107 0.000 1.029 136 T HN 0.538 nan 8.240 nan 0.000 0.554 137 E N 0.106 120.212 120.200 -0.156 0.000 2.320 137 E HA -0.238 4.103 4.350 -0.015 0.000 0.234 137 E C 1.109 177.554 176.600 -0.257 0.000 1.183 137 E CA 0.170 56.491 56.400 -0.132 0.000 0.713 137 E CB -1.542 28.120 29.700 -0.063 0.000 1.226 137 E HN 0.728 nan 8.360 nan 0.000 0.382 138 A N -0.246 122.235 122.820 -0.565 0.000 2.067 138 A HA -0.002 4.309 4.320 -0.015 0.000 0.219 138 A C 0.518 177.644 177.584 -0.764 0.000 1.158 138 A CA 0.814 52.228 52.037 -1.039 0.000 0.661 138 A CB 0.041 17.691 19.000 -2.251 0.000 0.801 138 A HN 0.247 nan 8.150 nan 0.000 0.452 139 F N 1.226 121.090 119.950 -0.144 0.000 2.334 139 F HA 0.247 4.765 4.527 -0.014 0.000 0.367 139 F C 0.512 176.326 175.800 0.024 0.000 1.115 139 F CA -1.556 56.451 58.000 0.012 0.000 1.116 139 F CB 0.977 40.056 39.000 0.132 0.000 1.230 139 F HN 0.220 nan 8.300 nan 0.000 0.484 140 D N -0.331 120.177 120.400 0.179 0.000 2.378 140 D HA -0.094 4.537 4.640 -0.015 0.000 0.227 140 D C -0.077 176.293 176.300 0.117 0.000 1.012 140 D CA 0.593 54.666 54.000 0.121 0.000 0.905 140 D CB -0.005 40.852 40.800 0.095 0.000 0.895 140 D HN 0.333 nan 8.370 nan 0.000 0.532 141 D N 0.423 120.912 120.400 0.149 0.000 2.328 141 D HA 0.260 4.891 4.640 -0.015 0.000 0.243 141 D C -1.179 175.136 176.300 0.024 0.000 1.324 141 D CA -0.482 53.569 54.000 0.085 0.000 0.966 141 D CB 0.191 41.052 40.800 0.101 0.000 1.324 141 D HN 0.021 nan 8.370 nan 0.000 0.549 142 I N 2.496 123.030 120.570 -0.060 0.000 2.382 142 I HA 0.316 4.477 4.170 -0.015 0.000 0.286 142 I C 0.231 176.206 176.117 -0.237 0.000 1.002 142 I CA -0.662 60.485 61.300 -0.255 0.000 1.135 142 I CB 1.688 39.487 38.000 -0.335 0.000 1.288 142 I HN 0.274 nan 8.210 nan 0.000 0.448 143 S N 7.177 122.719 115.700 -0.264 0.000 2.568 143 S HA 0.809 5.270 4.470 -0.015 0.000 0.302 143 S C -0.986 173.449 174.600 -0.275 0.000 1.082 143 S CA -0.767 57.314 58.200 -0.198 0.000 1.009 143 S CB 2.479 65.615 63.200 -0.105 0.000 1.069 143 S HN 0.568 nan 8.310 nan 0.000 0.500 144 L N 1.742 122.766 121.223 -0.331 0.000 2.365 144 L HA 0.773 5.104 4.340 -0.015 0.000 0.273 144 L C -0.614 176.109 176.870 -0.245 0.000 1.000 144 L CA 0.091 54.691 54.840 -0.399 0.000 0.819 144 L CB 2.229 43.831 42.059 -0.761 0.000 1.284 144 L HN 0.990 nan 8.230 nan 0.000 0.418 145 T N 0.000 114.486 114.554 -0.114 0.000 3.816 145 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 145 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 145 T CB 0.000 68.872 68.868 0.007 0.000 0.612 145 T HN 0.000 nan 8.240 nan 0.000 0.658