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 2xws_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMRRGLVIVG HGSQLNHYRE VMELHRKRIE ESGAFDEVKI AFAARKRRPM DATA SEQUENCE PDEAIREMNC DIIYVVPLFI SYGLHVTEDL PDLLGFPRGR GIKEGEFEGK DATA SEQUENCE KVVICEPIGE DYFVTYAILN SVFRIG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 4.381 3.960 0.702 0.000 0.244 0 G C 0.000 174.915 174.900 0.026 0.000 0.946 0 G CA 0.000 45.112 45.100 0.020 0.000 0.502 1 M N 1.582 121.201 119.600 0.032 0.000 2.390 1 M HA 0.484 5.385 4.480 0.702 0.000 0.353 1 M C 0.321 176.652 176.300 0.052 0.000 1.623 1 M CA 0.099 55.425 55.300 0.043 0.000 1.065 1 M CB 0.164 32.794 32.600 0.050 0.000 2.025 1 M HN -0.181 nan 8.290 nan 0.000 0.461 2 R N 3.928 124.460 120.500 0.053 0.000 2.442 2 R HA 0.352 5.113 4.340 0.702 0.000 0.291 2 R C -0.388 175.971 176.300 0.099 0.000 1.069 2 R CA 0.103 56.243 56.100 0.066 0.000 1.022 2 R CB 0.341 30.673 30.300 0.054 0.000 0.976 2 R HN 0.770 nan 8.270 nan 0.000 0.443 3 R N 0.745 121.334 120.500 0.148 0.000 2.534 3 R HA 0.483 5.245 4.340 0.702 0.000 0.301 3 R C 0.044 176.543 176.300 0.331 0.000 0.961 3 R CA -0.632 55.624 56.100 0.259 0.000 0.871 3 R CB 2.300 32.804 30.300 0.341 0.000 1.170 3 R HN 0.710 nan 8.270 nan 0.000 0.446 4 G N 1.644 110.599 108.800 0.260 0.000 2.511 4 G HA2 0.620 5.001 3.960 0.702 0.000 0.318 4 G HA3 0.620 5.001 3.960 0.702 0.000 0.318 4 G C -1.773 173.112 174.900 -0.024 0.000 1.210 4 G CA -0.489 44.689 45.100 0.130 0.000 0.969 4 G HN 0.341 nan 8.290 nan 0.000 0.484 5 L N 0.877 121.929 121.223 -0.284 0.000 2.410 5 L HA 0.730 5.492 4.340 0.702 0.000 0.270 5 L C -1.006 175.687 176.870 -0.296 0.000 0.983 5 L CA -0.768 53.778 54.840 -0.489 0.000 0.822 5 L CB 2.274 43.685 42.059 -1.080 0.000 1.285 5 L HN 0.310 nan 8.230 nan 0.000 0.409 6 V N 6.480 126.250 119.914 -0.240 0.000 2.378 6 V HA 0.472 5.014 4.120 0.702 0.000 0.288 6 V C 0.094 176.055 176.094 -0.220 0.000 1.016 6 V CA -0.417 61.749 62.300 -0.223 0.000 0.840 6 V CB 1.458 33.154 31.823 -0.211 0.000 0.994 6 V HN 0.612 nan 8.190 nan 0.000 0.431 7 I N 5.340 125.769 120.570 -0.237 0.000 2.315 7 I HA 0.390 4.982 4.170 0.702 0.000 0.291 7 I C -0.375 175.586 176.117 -0.259 0.000 1.006 7 I CA -0.502 60.665 61.300 -0.223 0.000 1.265 7 I CB 1.589 39.456 38.000 -0.223 0.000 1.387 7 I HN 0.262 nan 8.210 nan 0.000 0.475 8 V N 5.979 125.789 119.914 -0.174 0.000 2.417 8 V HA 0.638 5.180 4.120 0.702 0.000 0.291 8 V C 0.626 176.689 176.094 -0.051 0.000 1.024 8 V CA -0.308 61.911 62.300 -0.135 0.000 0.861 8 V CB 1.386 33.202 31.823 -0.011 0.000 0.985 8 V HN 0.932 nan 8.190 nan 0.000 0.436 9 G N 2.949 111.654 108.800 -0.158 0.000 2.938 9 G HA2 0.579 4.961 3.960 0.702 0.000 0.258 9 G HA3 0.579 4.961 3.960 0.702 0.000 0.258 9 G C -0.302 174.661 174.900 0.105 0.000 1.356 9 G CA -0.542 44.453 45.100 -0.175 0.000 1.052 9 G HN 0.811 nan 8.290 nan 0.000 0.550 10 H N -2.555 116.572 119.070 0.095 0.000 3.039 10 H HA 0.469 5.446 4.556 0.702 0.000 0.234 10 H C 1.260 176.645 175.328 0.095 0.000 1.570 10 H CA -0.060 55.953 56.048 -0.059 0.000 1.674 10 H CB 0.726 30.178 29.762 -0.517 0.000 1.538 10 H HN 0.620 nan 8.280 nan 0.000 0.963 11 G N -0.104 108.864 108.800 0.280 0.000 3.088 11 G HA2 -0.059 4.323 3.960 0.702 0.000 0.212 11 G HA3 -0.059 4.323 3.960 0.702 0.000 0.212 11 G C 0.501 175.430 174.900 0.048 0.000 1.173 11 G CA 0.102 45.292 45.100 0.151 0.000 0.779 11 G HN 0.598 nan 8.290 nan 0.000 0.540 12 S N -0.170 115.584 115.700 0.090 0.000 2.546 12 S HA 0.084 4.975 4.470 0.702 0.000 0.290 12 S C 0.944 175.509 174.600 -0.058 0.000 1.290 12 S CA 0.067 58.213 58.200 -0.090 0.000 1.069 12 S CB 0.772 63.744 63.200 -0.381 0.000 0.846 12 S HN 0.461 nan 8.310 nan 0.000 0.495 13 Q N 2.837 122.607 119.800 -0.051 0.000 2.172 13 Q HA 0.247 5.008 4.340 0.702 0.000 0.217 13 Q C -0.357 175.644 176.000 0.002 0.000 0.832 13 Q CA -0.440 55.333 55.803 -0.050 0.000 1.010 13 Q CB 0.484 29.180 28.738 -0.070 0.000 1.133 13 Q HN 0.709 nan 8.270 nan 0.000 0.489 14 L N 1.642 122.884 121.223 0.032 0.000 2.525 14 L HA -0.057 4.704 4.340 0.702 0.000 0.278 14 L C 1.338 178.272 176.870 0.106 0.000 1.218 14 L CA 0.640 55.521 54.840 0.068 0.000 0.878 14 L CB 0.422 42.531 42.059 0.082 0.000 1.127 14 L HN 0.177 nan 8.230 nan 0.000 0.492 15 N N 2.061 120.811 118.700 0.084 0.000 2.166 15 N HA -0.272 4.890 4.740 0.702 0.000 0.186 15 N C 1.552 177.129 175.510 0.111 0.000 1.019 15 N CA 1.583 54.678 53.050 0.075 0.000 0.856 15 N CB 0.051 38.571 38.487 0.056 0.000 0.993 15 N HN 0.939 nan 8.380 nan 0.000 0.426 16 H N -0.431 118.670 119.070 0.051 0.000 2.428 16 H HA -0.105 4.872 4.556 0.701 0.000 0.296 16 H C 1.777 177.152 175.328 0.079 0.000 1.062 16 H CA 1.499 57.573 56.048 0.043 0.000 1.350 16 H CB -0.544 29.244 29.762 0.044 0.000 1.403 16 H HN 0.271 nan 8.280 nan 0.000 0.533 17 Y N 1.257 121.514 120.300 -0.071 0.000 2.128 17 Y HA -0.221 4.750 4.550 0.702 0.000 0.284 17 Y C 2.147 177.979 175.900 -0.114 0.000 1.154 17 Y CA 1.779 59.804 58.100 -0.125 0.000 1.149 17 Y CB -0.064 38.365 38.460 -0.051 0.000 0.976 17 Y HN 0.079 nan 8.280 nan 0.000 0.505 18 R N 0.713 121.172 120.500 -0.068 0.000 2.096 18 R HA -0.149 4.612 4.340 0.702 0.000 0.235 18 R C 2.089 178.295 176.300 -0.156 0.000 1.127 18 R CA 1.743 57.776 56.100 -0.110 0.000 0.968 18 R CB -0.840 29.449 30.300 -0.018 0.000 0.861 18 R HN 0.578 nan 8.270 nan 0.000 0.440 19 E N 0.244 120.356 120.200 -0.148 0.000 2.106 19 E HA -0.093 4.678 4.350 0.702 0.000 0.192 19 E C 2.043 178.488 176.600 -0.259 0.000 0.984 19 E CA 1.047 57.355 56.400 -0.154 0.000 0.806 19 E CB 0.016 29.671 29.700 -0.074 0.000 0.750 19 E HN 0.019 nan 8.360 nan 0.000 0.458 20 V N 1.417 121.092 119.914 -0.398 0.000 2.307 20 V HA -0.279 4.262 4.120 0.702 0.000 0.245 20 V C 2.346 178.246 176.094 -0.324 0.000 1.045 20 V CA 1.348 63.406 62.300 -0.402 0.000 1.024 20 V CB -0.360 31.218 31.823 -0.408 0.000 0.651 20 V HN 0.328 nan 8.190 nan 0.000 0.449 21 M N -0.181 119.208 119.600 -0.352 0.000 2.073 21 M HA -0.221 4.681 4.480 0.702 0.000 0.258 21 M C 2.292 178.475 176.300 -0.194 0.000 1.070 21 M CA 2.184 57.315 55.300 -0.281 0.000 1.103 21 M CB -1.227 31.159 32.600 -0.355 0.000 1.321 21 M HN 0.453 nan 8.290 nan 0.000 0.405 22 E N 0.881 120.971 120.200 -0.183 0.000 2.077 22 E HA -0.174 4.597 4.350 0.702 0.000 0.193 22 E C 1.902 178.404 176.600 -0.162 0.000 0.989 22 E CA 1.038 57.354 56.400 -0.140 0.000 0.800 22 E CB -0.521 29.116 29.700 -0.105 0.000 0.746 22 E HN 0.324 nan 8.360 nan 0.000 0.452 23 L N 0.817 121.898 121.223 -0.236 0.000 1.990 23 L HA -0.246 4.516 4.340 0.702 0.000 0.213 23 L C 2.236 178.916 176.870 -0.317 0.000 1.072 23 L CA 2.224 56.888 54.840 -0.294 0.000 0.755 23 L CB -0.852 40.965 42.059 -0.403 0.000 0.889 23 L HN 0.328 nan 8.230 nan 0.000 0.432 24 H N -0.576 118.419 119.070 -0.126 0.000 2.353 24 H HA -0.137 4.839 4.556 0.700 0.000 0.300 24 H C 2.404 177.666 175.328 -0.110 0.000 1.090 24 H CA 1.681 57.658 56.048 -0.119 0.000 1.327 24 H CB -0.295 29.381 29.762 -0.144 0.000 1.383 24 H HN 0.402 nan 8.280 nan 0.000 0.508 25 R N 1.167 121.646 120.500 -0.034 0.000 2.081 25 R HA -0.153 4.608 4.340 0.702 0.000 0.235 25 R C 2.257 178.529 176.300 -0.046 0.000 1.131 25 R CA 1.681 57.744 56.100 -0.061 0.000 0.960 25 R CB 0.070 30.313 30.300 -0.095 0.000 0.856 25 R HN 0.067 nan 8.270 nan 0.000 0.436 26 K N 0.688 121.053 120.400 -0.058 0.000 2.057 26 K HA -0.085 4.656 4.320 0.702 0.000 0.206 26 K C 2.072 178.655 176.600 -0.029 0.000 1.050 26 K CA 1.487 57.747 56.287 -0.045 0.000 0.935 26 K CB -0.095 32.370 32.500 -0.058 0.000 0.715 26 K HN 0.115 nan 8.250 nan 0.000 0.439 27 R N -0.046 120.432 120.500 -0.036 0.000 2.091 27 R HA -0.063 4.698 4.340 0.702 0.000 0.238 27 R C 2.342 178.647 176.300 0.010 0.000 1.136 27 R CA 1.915 58.005 56.100 -0.017 0.000 0.959 27 R CB -0.435 29.857 30.300 -0.013 0.000 0.856 27 R HN 0.249 nan 8.270 nan 0.000 0.437 28 I N 0.211 120.796 120.570 0.024 0.000 2.286 28 I HA -0.227 4.364 4.170 0.702 0.000 0.245 28 I C 2.584 178.749 176.117 0.079 0.000 1.104 28 I CA 1.108 62.446 61.300 0.064 0.000 1.397 28 I CB -0.335 37.705 38.000 0.065 0.000 1.072 28 I HN 0.273 nan 8.210 nan 0.000 0.417 29 E N 1.573 121.799 120.200 0.044 0.000 2.070 29 E HA -0.296 4.476 4.350 0.702 0.000 0.197 29 E C 1.932 178.552 176.600 0.033 0.000 1.004 29 E CA 1.802 58.227 56.400 0.043 0.000 0.805 29 E CB -0.020 29.687 29.700 0.012 0.000 0.744 29 E HN 0.497 nan 8.360 nan 0.000 0.451 30 E N 0.025 120.235 120.200 0.015 0.000 2.204 30 E HA -0.151 4.621 4.350 0.702 0.000 0.195 30 E C 2.145 178.749 176.600 0.007 0.000 0.990 30 E CA 1.098 57.502 56.400 0.007 0.000 0.821 30 E CB -0.046 29.652 29.700 -0.003 0.000 0.750 30 E HN 0.338 nan 8.360 nan 0.000 0.477 31 S N -0.346 115.363 115.700 0.015 0.000 2.447 31 S HA -0.025 4.867 4.470 0.702 0.000 0.233 31 S C 1.867 176.463 174.600 -0.006 0.000 1.006 31 S CA 0.677 58.880 58.200 0.005 0.000 0.957 31 S CB -0.182 63.024 63.200 0.010 0.000 0.773 31 S HN 0.393 nan 8.310 nan 0.000 0.507 32 G N 0.855 109.661 108.800 0.009 0.000 2.168 32 G HA2 -0.287 4.094 3.960 0.702 0.000 0.263 32 G HA3 -0.287 4.094 3.960 0.702 0.000 0.263 32 G C 1.018 175.885 174.900 -0.056 0.000 0.977 32 G CA 0.447 45.543 45.100 -0.007 0.000 0.659 32 G HN 1.314 nan 8.290 nan 0.000 0.533 33 A N -1.216 121.557 122.820 -0.078 0.000 1.978 33 A HA 0.448 5.190 4.320 0.702 0.000 0.220 33 A C 0.882 178.061 177.584 -0.675 0.000 1.170 33 A CA 1.579 53.425 52.037 -0.319 0.000 0.636 33 A CB -0.146 18.703 19.000 -0.251 0.000 0.810 33 A HN 0.820 nan 8.150 nan 0.000 0.448 34 F N -2.508 117.436 119.950 -0.010 0.000 2.640 34 F HA 0.377 5.320 4.527 0.694 0.000 0.324 34 F C 0.704 176.509 175.800 0.009 0.000 1.077 34 F CA -1.002 57.003 58.000 0.009 0.000 0.965 34 F CB 1.046 40.054 39.000 0.015 0.000 1.351 34 F HN -0.092 nan 8.300 nan 0.000 0.487 35 D N -0.079 120.453 120.400 0.220 0.000 2.249 35 D HA -0.035 5.027 4.640 0.702 0.000 0.205 35 D C -0.022 176.344 176.300 0.109 0.000 0.962 35 D CA 1.249 55.321 54.000 0.120 0.000 0.860 35 D CB 0.615 41.474 40.800 0.097 0.000 0.955 35 D HN 0.544 nan 8.370 nan 0.000 0.505 36 E N 0.066 120.346 120.200 0.133 0.000 2.321 36 E HA 0.336 5.108 4.350 0.702 0.000 0.281 36 E C -1.857 174.755 176.600 0.021 0.000 0.910 36 E CA -0.432 56.003 56.400 0.059 0.000 0.770 36 E CB 2.400 32.120 29.700 0.032 0.000 1.225 36 E HN -0.309 nan 8.360 nan 0.000 0.417 37 V N 4.150 124.051 119.914 -0.021 0.000 2.525 37 V HA 0.524 5.066 4.120 0.702 0.000 0.299 37 V C -0.484 175.551 176.094 -0.099 0.000 1.034 37 V CA -0.770 61.474 62.300 -0.092 0.000 0.863 37 V CB 1.728 33.510 31.823 -0.069 0.000 0.999 37 V HN 0.583 nan 8.190 nan 0.000 0.423 38 K N 4.270 124.587 120.400 -0.138 0.000 2.443 38 K HA 0.727 5.469 4.320 0.702 0.000 0.251 38 K C -0.945 175.537 176.600 -0.197 0.000 0.972 38 K CA -0.864 55.338 56.287 -0.141 0.000 0.833 38 K CB 3.137 35.559 32.500 -0.130 0.000 1.317 38 K HN 0.756 nan 8.250 nan 0.000 0.441 39 I N -1.413 119.023 120.570 -0.223 0.000 2.498 39 I HA 0.832 5.423 4.170 0.702 0.000 0.301 39 I C -0.575 175.257 176.117 -0.475 0.000 0.984 39 I CA -0.508 60.574 61.300 -0.363 0.000 1.204 39 I CB 1.949 39.717 38.000 -0.387 0.000 1.362 39 I HN 0.621 nan 8.210 nan 0.000 0.471 40 A N 4.171 126.590 122.820 -0.669 0.000 2.593 40 A HA 0.870 5.611 4.320 0.702 0.000 0.290 40 A C -1.701 175.326 177.584 -0.928 0.000 1.126 40 A CA -0.539 51.099 52.037 -0.665 0.000 0.695 40 A CB 1.399 20.221 19.000 -0.295 0.000 1.290 40 A HN 0.642 nan 8.150 nan 0.000 0.414 41 F N -0.210 119.741 119.950 0.002 0.000 2.529 41 F HA 0.622 5.571 4.527 0.703 0.000 0.320 41 F C 0.693 176.547 175.800 0.089 0.000 1.118 41 F CA -0.329 57.699 58.000 0.047 0.000 0.915 41 F CB 2.453 41.484 39.000 0.051 0.000 1.161 41 F HN 0.667 nan 8.300 nan 0.000 0.445 42 A N 2.763 125.766 122.820 0.305 0.000 3.168 42 A HA 0.760 5.501 4.320 0.702 0.000 0.260 42 A C -0.149 177.650 177.584 0.359 0.000 1.598 42 A CA 0.059 52.261 52.037 0.276 0.000 1.285 42 A CB -0.848 18.327 19.000 0.291 0.000 1.149 42 A HN 0.865 nan 8.150 nan 0.000 0.630 43 A N 1.308 124.301 122.820 0.290 0.000 2.547 43 A HA 0.676 5.418 4.320 0.702 0.000 0.297 43 A C -0.192 177.492 177.584 0.166 0.000 1.056 43 A CA -1.158 51.032 52.037 0.255 0.000 0.688 43 A CB 0.854 20.023 19.000 0.282 0.000 1.282 43 A HN 0.790 nan 8.150 nan 0.000 0.400 44 R N 1.747 122.319 120.500 0.120 0.000 2.756 44 R HA 0.396 5.158 4.340 0.702 0.000 0.264 44 R C 0.007 176.349 176.300 0.069 0.000 1.026 44 R CA 0.409 56.559 56.100 0.084 0.000 1.121 44 R CB -0.460 29.876 30.300 0.060 0.000 0.999 44 R HN 0.721 nan 8.270 nan 0.000 0.449 45 K N -1.201 119.232 120.400 0.055 0.000 3.088 45 K HA -0.287 4.455 4.320 0.702 0.000 0.273 45 K C -0.610 176.005 176.600 0.024 0.000 1.111 45 K CA 1.277 57.586 56.287 0.036 0.000 0.803 45 K CB -1.242 31.272 32.500 0.023 0.000 1.226 45 K HN 0.576 nan 8.250 nan 0.000 0.485 46 R N 0.181 120.711 120.500 0.049 0.000 2.807 46 R HA 0.521 5.282 4.340 0.702 0.000 0.276 46 R C -0.599 175.769 176.300 0.113 0.000 0.979 46 R CA -0.757 55.355 56.100 0.020 0.000 0.928 46 R CB 1.567 31.866 30.300 -0.002 0.000 1.191 46 R HN 0.084 nan 8.270 nan 0.000 0.471 47 R N 1.636 122.215 120.500 0.130 0.000 2.673 47 R HA 0.470 5.231 4.340 0.702 0.000 0.281 47 R C -2.492 173.990 176.300 0.304 0.000 0.991 47 R CA -1.918 54.294 56.100 0.187 0.000 0.896 47 R CB 2.045 32.403 30.300 0.096 0.000 1.201 47 R HN 0.488 nan 8.270 nan 0.000 0.457 48 P HA 0.256 nan 4.420 nan 0.000 0.281 48 P C -0.481 176.893 177.300 0.124 0.000 1.249 48 P CA -0.450 62.720 63.100 0.117 0.000 0.810 48 P CB 0.983 32.702 31.700 0.031 0.000 1.008 49 M N 2.291 121.946 119.600 0.090 0.000 2.202 49 M HA 0.145 5.047 4.480 0.702 0.000 0.316 49 M C -1.382 174.898 176.300 -0.034 0.000 1.138 49 M CA -1.592 53.747 55.300 0.064 0.000 1.151 49 M CB 0.218 32.864 32.600 0.077 0.000 1.422 49 M HN 0.212 nan 8.290 nan 0.000 0.471 50 P HA -0.147 nan 4.420 nan 0.000 0.219 50 P C 0.577 177.713 177.300 -0.273 0.000 1.150 50 P CA 1.175 64.170 63.100 -0.174 0.000 0.814 50 P CB -0.161 31.439 31.700 -0.166 0.000 0.787 51 D N 0.464 120.736 120.400 -0.214 0.000 2.117 51 D HA -0.200 4.862 4.640 0.702 0.000 0.197 51 D C 1.568 177.774 176.300 -0.158 0.000 0.987 51 D CA 1.368 55.186 54.000 -0.302 0.000 0.829 51 D CB -0.991 39.846 40.800 0.061 0.000 0.961 51 D HN 0.224 nan 8.370 nan 0.000 0.460 52 E N 0.732 120.906 120.200 -0.042 0.000 2.110 52 E HA -0.072 4.699 4.350 0.702 0.000 0.193 52 E C 2.273 178.847 176.600 -0.044 0.000 0.988 52 E CA 1.165 57.566 56.400 0.001 0.000 0.804 52 E CB -0.151 29.562 29.700 0.022 0.000 0.745 52 E HN 0.420 nan 8.360 nan 0.000 0.458 53 A N 1.058 123.819 122.820 -0.099 0.000 1.930 53 A HA -0.134 4.608 4.320 0.702 0.000 0.217 53 A C 2.146 179.650 177.584 -0.132 0.000 1.175 53 A CA 0.930 52.901 52.037 -0.110 0.000 0.627 53 A CB -0.432 18.480 19.000 -0.148 0.000 0.815 53 A HN 0.131 nan 8.150 nan 0.000 0.443 54 I N -1.153 119.278 120.570 -0.232 0.000 2.353 54 I HA -0.189 4.403 4.170 0.702 0.000 0.248 54 I C 2.658 178.729 176.117 -0.077 0.000 1.119 54 I CA 1.262 62.416 61.300 -0.244 0.000 1.417 54 I CB -0.256 37.425 38.000 -0.531 0.000 1.078 54 I HN 0.373 nan 8.210 nan 0.000 0.421 55 R N 0.939 121.437 120.500 -0.002 0.000 2.105 55 R HA -0.225 4.536 4.340 0.702 0.000 0.239 55 R C 2.268 178.611 176.300 0.073 0.000 1.135 55 R CA 1.540 57.731 56.100 0.151 0.000 0.967 55 R CB -0.157 30.262 30.300 0.198 0.000 0.861 55 R HN 0.256 nan 8.270 nan 0.000 0.442 56 E N 0.462 120.678 120.200 0.027 0.000 2.208 56 E HA -0.086 4.686 4.350 0.702 0.000 0.193 56 E C 0.036 176.643 176.600 0.012 0.000 0.988 56 E CA 0.570 56.981 56.400 0.018 0.000 0.828 56 E CB 0.086 29.787 29.700 0.003 0.000 0.763 56 E HN 0.350 nan 8.360 nan 0.000 0.478 57 M N 1.129 120.729 119.600 -0.000 0.000 2.188 57 M HA 0.067 4.968 4.480 0.702 0.000 0.354 57 M C 0.130 176.442 176.300 0.019 0.000 1.342 57 M CA 0.100 55.399 55.300 -0.001 0.000 1.117 57 M CB 0.463 33.049 32.600 -0.024 0.000 1.670 57 M HN -0.199 nan 8.290 nan 0.000 0.466 58 N N 1.296 120.010 118.700 0.023 0.000 2.346 58 N HA 0.147 5.308 4.740 0.702 0.000 0.225 58 N C -0.912 174.618 175.510 0.033 0.000 1.144 58 N CA -0.173 52.895 53.050 0.030 0.000 0.837 58 N CB 0.125 38.628 38.487 0.027 0.000 1.069 58 N HN 0.511 nan 8.380 nan 0.000 0.487 59 C N 0.031 119.350 119.300 0.032 0.000 2.520 59 C HA 0.165 5.046 4.460 0.702 0.000 0.376 59 C C 1.647 176.659 174.990 0.036 0.000 1.268 59 C CA -0.677 58.365 59.018 0.040 0.000 2.414 59 C CB 1.016 28.784 27.740 0.046 0.000 2.521 59 C HN 0.509 nan 8.230 nan 0.000 0.618 60 D N 0.289 120.713 120.400 0.039 0.000 2.183 60 D HA 0.103 5.165 4.640 0.702 0.000 0.205 60 D C 0.283 176.593 176.300 0.017 0.000 0.962 60 D CA 1.242 55.261 54.000 0.032 0.000 0.849 60 D CB 0.339 41.159 40.800 0.034 0.000 0.978 60 D HN 0.525 nan 8.370 nan 0.000 0.488 61 I N 0.473 121.048 120.570 0.008 0.000 2.582 61 I HA 0.336 4.928 4.170 0.702 0.000 0.292 61 I C -1.590 174.466 176.117 -0.101 0.000 1.066 61 I CA -0.726 60.532 61.300 -0.069 0.000 1.053 61 I CB 2.125 40.066 38.000 -0.098 0.000 1.241 61 I HN -0.299 nan 8.210 nan 0.000 0.421 62 I N 7.189 127.631 120.570 -0.214 0.000 2.499 62 I HA 0.318 4.910 4.170 0.702 0.000 0.288 62 I C -1.403 174.523 176.117 -0.318 0.000 1.048 62 I CA -0.500 60.698 61.300 -0.170 0.000 1.062 62 I CB 1.827 39.755 38.000 -0.120 0.000 1.238 62 I HN 0.422 nan 8.210 nan 0.000 0.426 63 Y N 5.090 125.348 120.300 -0.069 0.000 2.323 63 Y HA 0.540 5.516 4.550 0.710 0.000 0.331 63 Y C 0.015 175.811 175.900 -0.173 0.000 1.092 63 Y CA -0.728 57.320 58.100 -0.088 0.000 1.150 63 Y CB 1.706 40.132 38.460 -0.056 0.000 1.200 63 Y HN 0.142 nan 8.280 nan 0.000 0.472 64 V N 4.680 124.579 119.914 -0.026 0.000 2.376 64 V HA 0.342 4.884 4.120 0.702 0.000 0.287 64 V C -0.746 175.307 176.094 -0.069 0.000 1.015 64 V CA -0.842 61.391 62.300 -0.112 0.000 0.834 64 V CB 1.357 33.064 31.823 -0.195 0.000 1.001 64 V HN 0.501 nan 8.190 nan 0.000 0.428 65 V N 8.020 127.885 119.914 -0.083 0.000 2.370 65 V HA 0.400 4.942 4.120 0.702 0.000 0.283 65 V C -2.397 173.681 176.094 -0.026 0.000 1.023 65 V CA -2.058 60.210 62.300 -0.054 0.000 0.857 65 V CB 2.142 33.914 31.823 -0.084 0.000 0.985 65 V HN 0.704 nan 8.190 nan 0.000 0.443 66 P HA 0.223 nan 4.420 nan 0.000 0.281 66 P C -0.167 177.270 177.300 0.229 0.000 1.286 66 P CA -0.169 63.058 63.100 0.211 0.000 0.772 66 P CB 0.543 32.311 31.700 0.113 0.000 0.862 67 L N 5.318 126.604 121.223 0.104 0.000 2.384 67 L HA 0.312 5.074 4.340 0.702 0.000 0.258 67 L C -1.092 175.621 176.870 -0.262 0.000 1.266 67 L CA 0.052 54.823 54.840 -0.116 0.000 1.162 67 L CB -0.996 40.920 42.059 -0.238 0.000 1.375 67 L HN 0.255 nan 8.230 nan 0.000 0.420 68 F N 1.496 121.414 119.950 -0.054 0.000 2.578 68 F HA 0.329 5.276 4.527 0.701 0.000 0.311 68 F C 0.860 176.626 175.800 -0.057 0.000 1.094 68 F CA -0.849 57.137 58.000 -0.022 0.000 0.923 68 F CB 1.515 40.497 39.000 -0.029 0.000 1.230 68 F HN -0.014 nan 8.300 nan 0.000 0.450 69 I N 0.370 121.027 120.570 0.145 0.000 2.439 69 I HA -0.063 4.529 4.170 0.702 0.000 0.251 69 I C 0.936 177.080 176.117 0.044 0.000 1.139 69 I CA 1.019 62.359 61.300 0.067 0.000 1.438 69 I CB -1.074 36.956 38.000 0.051 0.000 1.085 69 I HN 0.528 nan 8.210 nan 0.000 0.427 70 S N -1.620 114.135 115.700 0.091 0.000 2.618 70 S HA 0.418 5.309 4.470 0.702 0.000 0.277 70 S C -0.810 173.792 174.600 0.002 0.000 1.138 70 S CA -0.665 57.560 58.200 0.041 0.000 0.844 70 S CB 1.347 64.598 63.200 0.086 0.000 1.127 70 S HN 0.025 nan 8.310 nan 0.000 0.474 71 Y N 1.987 122.305 120.300 0.031 0.000 2.603 71 Y HA 0.403 5.376 4.550 0.706 0.000 0.341 71 Y C 1.427 177.314 175.900 -0.022 0.000 1.272 71 Y CA 0.478 58.569 58.100 -0.016 0.000 1.891 71 Y CB -0.567 37.883 38.460 -0.017 0.000 1.910 71 Y HN 0.939 nan 8.280 nan 0.000 0.432 72 G N 0.595 109.452 108.800 0.095 0.000 2.588 72 G HA2 0.203 4.584 3.960 0.702 0.000 0.281 72 G HA3 0.203 4.584 3.960 0.702 0.000 0.281 72 G C 0.906 175.816 174.900 0.016 0.000 1.236 72 G CA -0.625 44.523 45.100 0.081 0.000 0.969 72 G HN 0.607 nan 8.290 nan 0.000 0.504 73 L N -1.070 120.146 121.223 -0.012 0.000 2.275 73 L HA -0.057 4.704 4.340 0.702 0.000 0.215 73 L C 2.506 179.293 176.870 -0.138 0.000 1.119 73 L CA 0.895 55.688 54.840 -0.080 0.000 0.790 73 L CB -0.455 41.533 42.059 -0.118 0.000 0.919 73 L HN 0.574 nan 8.230 nan 0.000 0.443 74 H N -1.085 117.913 119.070 -0.120 0.000 2.421 74 H HA -0.125 4.853 4.556 0.703 0.000 0.298 74 H C 2.185 177.328 175.328 -0.307 0.000 1.087 74 H CA 1.497 57.436 56.048 -0.182 0.000 1.330 74 H CB 0.037 29.671 29.762 -0.213 0.000 1.388 74 H HN 0.062 nan 8.280 nan 0.000 0.526 75 V N -0.230 119.511 119.914 -0.287 0.000 2.426 75 V HA -0.150 4.391 4.120 0.702 0.000 0.242 75 V C 2.439 178.525 176.094 -0.013 0.000 1.036 75 V CA 1.889 64.050 62.300 -0.230 0.000 1.044 75 V CB -0.455 31.212 31.823 -0.261 0.000 0.688 75 V HN 0.651 nan 8.190 nan 0.000 0.462 76 T N -2.246 112.324 114.554 0.028 0.000 3.043 76 T HA 0.038 4.810 4.350 0.702 0.000 0.263 76 T C 1.358 176.057 174.700 -0.001 0.000 1.094 76 T CA 1.172 63.286 62.100 0.024 0.000 1.127 76 T CB 0.114 68.979 68.868 -0.005 0.000 0.905 76 T HN 0.601 nan 8.240 nan 0.000 0.490 77 E N 0.626 120.815 120.200 -0.019 0.000 2.419 77 E HA 0.074 4.845 4.350 0.702 0.000 0.197 77 E C 1.593 178.188 176.600 -0.007 0.000 0.920 77 E CA 0.192 56.583 56.400 -0.015 0.000 1.085 77 E CB 0.292 29.974 29.700 -0.030 0.000 1.084 77 E HN 0.239 nan 8.360 nan 0.000 0.490 78 D N 1.636 122.020 120.400 -0.027 0.000 2.084 78 D HA -0.123 4.938 4.640 0.702 0.000 0.196 78 D C 2.104 178.421 176.300 0.028 0.000 0.985 78 D CA 0.759 54.760 54.000 0.003 0.000 0.826 78 D CB -0.235 40.565 40.800 -0.001 0.000 0.978 78 D HN 0.007 nan 8.370 nan 0.000 0.456 79 L N 1.564 122.796 121.223 0.016 0.000 2.012 79 L HA -0.078 4.683 4.340 0.702 0.000 0.210 79 L C -1.079 175.784 176.870 -0.011 0.000 1.073 79 L CA 2.016 56.853 54.840 -0.004 0.000 0.748 79 L CB -1.568 40.469 42.059 -0.037 0.000 0.891 79 L HN -0.032 nan 8.230 nan 0.000 0.431 80 P HA -0.103 nan 4.420 nan 0.000 0.216 80 P C 0.963 178.334 177.300 0.119 0.000 1.153 80 P CA 1.454 64.601 63.100 0.079 0.000 0.848 80 P CB -0.120 31.647 31.700 0.112 0.000 0.787 81 D N -0.229 120.220 120.400 0.082 0.000 2.123 81 D HA -0.122 4.940 4.640 0.702 0.000 0.196 81 D C 2.079 178.443 176.300 0.107 0.000 0.992 81 D CA 0.994 55.046 54.000 0.087 0.000 0.833 81 D CB -0.868 39.966 40.800 0.056 0.000 0.954 81 D HN 0.167 nan 8.370 nan 0.000 0.455 82 L N -0.064 121.211 121.223 0.086 0.000 2.131 82 L HA -0.094 4.668 4.340 0.702 0.000 0.210 82 L C 2.083 179.044 176.870 0.152 0.000 1.092 82 L CA 0.640 55.539 54.840 0.097 0.000 0.759 82 L CB -0.137 41.955 42.059 0.054 0.000 0.903 82 L HN 0.042 nan 8.230 nan 0.000 0.435 83 L N -0.728 120.583 121.223 0.148 0.000 2.607 83 L HA 0.227 4.989 4.340 0.702 0.000 0.228 83 L C 1.272 178.453 176.870 0.519 0.000 1.123 83 L CA 0.295 55.296 54.840 0.267 0.000 0.890 83 L CB -0.224 41.803 42.059 -0.054 0.000 1.103 83 L HN 0.414 nan 8.230 nan 0.000 0.468 84 G N 0.417 109.430 108.800 0.354 0.000 2.221 84 G HA2 -0.307 4.074 3.960 0.702 0.000 0.265 84 G HA3 -0.307 4.074 3.960 0.702 0.000 0.265 84 G C -0.135 174.946 174.900 0.302 0.000 1.041 84 G CA -0.033 45.235 45.100 0.280 0.000 0.807 84 G HN 0.156 nan 8.290 nan 0.000 0.502 85 F N -0.072 119.918 119.950 0.067 0.000 2.497 85 F HA 0.629 5.578 4.527 0.704 0.000 0.331 85 F C -1.744 174.074 175.800 0.029 0.000 1.060 85 F CA -2.625 55.404 58.000 0.048 0.000 0.989 85 F CB 1.409 40.438 39.000 0.048 0.000 1.245 85 F HN -0.149 nan 8.300 nan 0.000 0.486 86 P HA 0.134 nan 4.420 nan 0.000 0.266 86 P C -0.511 176.850 177.300 0.102 0.000 1.195 86 P CA -0.041 63.111 63.100 0.086 0.000 0.768 86 P CB 0.473 32.202 31.700 0.047 0.000 0.838 87 R N 1.495 122.029 120.500 0.056 0.000 2.726 87 R HA 0.569 5.331 4.340 0.702 0.000 0.272 87 R C 0.852 177.157 176.300 0.010 0.000 1.097 87 R CA 0.605 56.725 56.100 0.034 0.000 1.198 87 R CB -0.051 30.257 30.300 0.013 0.000 1.114 87 R HN 0.824 nan 8.270 nan 0.000 0.550 88 G N 0.366 109.155 108.800 -0.018 0.000 2.409 88 G HA2 -0.170 4.211 3.960 0.702 0.000 0.421 88 G HA3 -0.170 4.211 3.960 0.702 0.000 0.421 88 G C -0.973 173.845 174.900 -0.137 0.000 1.259 88 G CA -0.868 44.183 45.100 -0.082 0.000 1.011 88 G HN 0.507 nan 8.290 nan 0.000 0.497 89 R N -0.077 120.251 120.500 -0.286 0.000 2.549 89 R HA 0.658 5.419 4.340 0.702 0.000 0.259 89 R C 0.770 176.988 176.300 -0.137 0.000 1.095 89 R CA 0.494 56.287 56.100 -0.512 0.000 1.148 89 R CB 0.813 30.566 30.300 -0.913 0.000 1.181 89 R HN 2.490 nan 8.270 nan 0.000 0.571 90 G N 0.429 109.256 108.800 0.045 0.000 2.712 90 G HA2 -0.194 4.187 3.960 0.702 0.000 0.683 90 G HA3 -0.194 4.187 3.960 0.702 0.000 0.683 90 G C -0.455 174.536 174.900 0.151 0.000 1.320 90 G CA -0.993 44.180 45.100 0.122 0.000 0.847 90 G HN 0.472 nan 8.290 nan 0.000 0.553 91 I N 0.633 121.281 120.570 0.129 0.000 2.588 91 I HA 0.319 4.911 4.170 0.702 0.000 0.283 91 I C 0.699 176.899 176.117 0.138 0.000 1.119 91 I CA 0.507 61.885 61.300 0.131 0.000 1.419 91 I CB 0.747 38.821 38.000 0.122 0.000 1.394 91 I HN 0.384 nan 8.210 nan 0.000 0.562 92 K N 6.141 126.645 120.400 0.174 0.000 2.507 92 K HA 0.458 5.200 4.320 0.702 0.000 0.252 92 K C -1.163 175.645 176.600 0.348 0.000 0.943 92 K CA -0.660 55.782 56.287 0.257 0.000 0.808 92 K CB 1.907 34.633 32.500 0.377 0.000 1.142 92 K HN 0.463 nan 8.250 nan 0.000 0.426 93 E N 1.233 121.577 120.200 0.240 0.000 2.191 93 E HA 0.623 5.395 4.350 0.702 0.000 0.274 93 E C -0.169 176.501 176.600 0.117 0.000 0.948 93 E CA -0.804 55.729 56.400 0.221 0.000 0.802 93 E CB 2.022 31.788 29.700 0.110 0.000 1.137 93 E HN 0.764 nan 8.360 nan 0.000 0.397 94 G N 1.880 110.774 108.800 0.157 0.000 2.494 94 G HA2 0.290 4.672 3.960 0.702 0.000 0.308 94 G HA3 0.290 4.672 3.960 0.702 0.000 0.308 94 G C -1.339 173.622 174.900 0.102 0.000 1.263 94 G CA -0.628 44.369 45.100 -0.172 0.000 0.840 94 G HN 0.422 nan 8.290 nan 0.000 0.479 95 E N -1.090 119.136 120.200 0.043 0.000 2.343 95 E HA 0.601 5.372 4.350 0.702 0.000 0.270 95 E C -1.996 174.793 176.600 0.316 0.000 0.895 95 E CA -0.678 55.820 56.400 0.164 0.000 0.767 95 E CB 3.180 32.911 29.700 0.051 0.000 1.248 95 E HN 0.311 nan 8.360 nan 0.000 0.440 96 F N 1.419 121.448 119.950 0.131 0.000 2.579 96 F HA 0.199 5.148 4.527 0.704 0.000 0.325 96 F C -0.432 175.402 175.800 0.057 0.000 1.162 96 F CA -0.387 57.682 58.000 0.115 0.000 0.946 96 F CB 0.956 40.032 39.000 0.126 0.000 1.211 96 F HN 0.594 nan 8.300 nan 0.000 0.447 97 E N 4.094 124.130 120.200 -0.274 0.000 2.360 97 E HA -0.251 4.521 4.350 0.702 0.000 0.238 97 E C 1.113 177.711 176.600 -0.003 0.000 1.186 97 E CA 0.917 57.221 56.400 -0.161 0.000 0.719 97 E CB -1.349 28.246 29.700 -0.176 0.000 1.236 97 E HN 1.315 nan 8.360 nan 0.000 0.386 98 G N -0.284 108.521 108.800 0.007 0.000 2.225 98 G HA2 -0.378 4.004 3.960 0.702 0.000 0.254 98 G HA3 -0.378 4.004 3.960 0.702 0.000 0.254 98 G C 0.249 175.182 174.900 0.055 0.000 0.988 98 G CA 0.692 45.807 45.100 0.025 0.000 0.625 98 G HN 0.283 nan 8.290 nan 0.000 0.527 99 K N 0.777 121.238 120.400 0.102 0.000 2.205 99 K HA 0.483 5.225 4.320 0.702 0.000 0.279 99 K C 0.366 177.028 176.600 0.103 0.000 1.027 99 K CA -0.517 55.831 56.287 0.102 0.000 0.932 99 K CB 1.348 33.924 32.500 0.127 0.000 1.032 99 K HN 0.235 nan 8.250 nan 0.000 0.466 100 K N 2.076 122.507 120.400 0.053 0.000 2.322 100 K HA 0.196 4.938 4.320 0.702 0.000 0.283 100 K C -1.048 175.561 176.600 0.015 0.000 1.042 100 K CA -0.336 55.975 56.287 0.040 0.000 0.958 100 K CB 0.620 33.117 32.500 -0.004 0.000 0.984 100 K HN 0.269 nan 8.250 nan 0.000 0.473 101 V N 4.631 124.600 119.914 0.091 0.000 2.709 101 V HA 0.369 4.910 4.120 0.702 0.000 0.308 101 V C -1.119 175.010 176.094 0.059 0.000 1.062 101 V CA -0.946 61.371 62.300 0.028 0.000 0.901 101 V CB 2.113 33.996 31.823 0.100 0.000 1.003 101 V HN 0.555 nan 8.190 nan 0.000 0.425 102 V N 5.789 125.633 119.914 -0.116 0.000 2.443 102 V HA 0.494 5.036 4.120 0.702 0.000 0.293 102 V C -0.268 175.803 176.094 -0.039 0.000 1.021 102 V CA -0.391 61.906 62.300 -0.006 0.000 0.848 102 V CB 1.788 33.602 31.823 -0.015 0.000 0.998 102 V HN 0.693 nan 8.190 nan 0.000 0.424 103 I N 4.262 124.797 120.570 -0.059 0.000 2.352 103 I HA 0.305 4.897 4.170 0.702 0.000 0.290 103 I C 0.380 176.519 176.117 0.037 0.000 1.036 103 I CA 0.042 61.283 61.300 -0.098 0.000 1.336 103 I CB 0.844 38.724 38.000 -0.200 0.000 1.407 103 I HN 0.566 nan 8.210 nan 0.000 0.497 104 C N 4.872 124.203 119.300 0.050 0.000 2.396 104 C HA 0.252 5.134 4.460 0.702 0.000 0.359 104 C C 0.796 175.825 174.990 0.064 0.000 1.307 104 C CA -0.689 58.378 59.018 0.083 0.000 2.392 104 C CB 0.416 28.204 27.740 0.080 0.000 2.245 104 C HN 0.644 nan 8.230 nan 0.000 0.615 105 E N 1.934 122.175 120.200 0.067 0.000 2.373 105 E HA 0.206 4.978 4.350 0.702 0.000 0.263 105 E C -2.070 174.485 176.600 -0.075 0.000 1.073 105 E CA -0.842 55.577 56.400 0.031 0.000 0.894 105 E CB 0.272 30.012 29.700 0.066 0.000 1.008 105 E HN 0.460 nan 8.360 nan 0.000 0.420 106 P HA -0.083 nan 4.420 nan 0.000 0.269 106 P C 0.644 177.873 177.300 -0.118 0.000 1.211 106 P CA 0.453 63.446 63.100 -0.178 0.000 0.781 106 P CB 0.391 31.882 31.700 -0.349 0.000 0.877 107 I N -2.121 118.418 120.570 -0.052 0.000 3.251 107 I HA 0.126 4.718 4.170 0.702 0.000 0.277 107 I C 1.984 178.082 176.117 -0.031 0.000 1.268 107 I CA 0.867 62.147 61.300 -0.033 0.000 1.449 107 I CB -1.011 36.967 38.000 -0.037 0.000 1.083 107 I HN 0.290 nan 8.210 nan 0.000 0.464 108 G N 1.446 110.218 108.800 -0.046 0.000 2.450 108 G HA2 -0.208 4.173 3.960 0.702 0.000 0.220 108 G HA3 -0.208 4.173 3.960 0.702 0.000 0.220 108 G C 1.449 176.325 174.900 -0.040 0.000 1.130 108 G CA 0.783 45.865 45.100 -0.030 0.000 0.760 108 G HN 0.598 nan 8.290 nan 0.000 0.557 109 E N 0.192 120.353 120.200 -0.065 0.000 2.489 109 E HA 0.039 4.811 4.350 0.702 0.000 0.193 109 E C 0.148 176.647 176.600 -0.168 0.000 1.057 109 E CA -0.444 55.896 56.400 -0.100 0.000 0.866 109 E CB 0.266 29.914 29.700 -0.086 0.000 0.916 109 E HN 0.329 nan 8.360 nan 0.000 0.500 110 D N -0.424 119.923 120.400 -0.089 0.000 2.423 110 D HA -0.074 4.987 4.640 0.702 0.000 0.238 110 D C 0.484 176.736 176.300 -0.080 0.000 1.142 110 D CA 0.191 54.148 54.000 -0.072 0.000 0.884 110 D CB 0.665 41.517 40.800 0.088 0.000 1.199 110 D HN 0.044 nan 8.370 nan 0.000 0.438 111 Y N 2.087 122.389 120.300 0.003 0.000 2.384 111 Y HA -0.183 4.777 4.550 0.683 0.000 0.289 111 Y C 1.882 177.841 175.900 0.100 0.000 1.152 111 Y CA 0.610 58.718 58.100 0.012 0.000 1.258 111 Y CB -0.297 38.130 38.460 -0.054 0.000 0.979 111 Y HN 0.417 nan 8.280 nan 0.000 0.549 112 F N -1.577 118.512 119.950 0.232 0.000 2.365 112 F HA -0.142 4.317 4.527 -0.112 0.000 0.300 112 F C 2.164 178.048 175.800 0.140 0.000 1.090 112 F CA 0.594 58.705 58.000 0.186 0.000 1.408 112 F CB -0.836 38.219 39.000 0.093 0.000 1.060 112 F HN -0.168 nan 8.300 nan 0.000 0.534 113 V N -0.882 119.179 119.914 0.245 0.000 2.453 113 V HA -0.229 4.312 4.120 0.702 0.000 0.247 113 V C 2.185 178.341 176.094 0.104 0.000 1.048 113 V CA 2.171 64.549 62.300 0.130 0.000 1.049 113 V CB -1.004 30.854 31.823 0.059 0.000 0.672 113 V HN 0.323 nan 8.190 nan 0.000 0.457 114 T N -0.817 113.800 114.554 0.104 0.000 2.720 114 T HA -0.233 4.538 4.350 0.702 0.000 0.268 114 T C 1.795 176.474 174.700 -0.035 0.000 1.037 114 T CA 1.896 64.009 62.100 0.021 0.000 1.144 114 T CB -0.385 68.508 68.868 0.043 0.000 0.864 114 T HN 0.459 nan 8.240 nan 0.000 0.444 115 Y N 1.128 121.501 120.300 0.121 0.000 2.373 115 Y HA 0.188 5.249 4.550 0.853 0.000 0.293 115 Y C 2.596 178.555 175.900 0.099 0.000 1.129 115 Y CA 0.303 58.478 58.100 0.124 0.000 1.226 115 Y CB -0.492 38.076 38.460 0.180 0.000 1.000 115 Y HN 0.202 nan 8.280 nan 0.000 0.549 116 A N 0.043 122.993 122.820 0.217 0.000 1.933 116 A HA -0.161 4.581 4.320 0.702 0.000 0.218 116 A C 2.181 179.790 177.584 0.042 0.000 1.175 116 A CA 1.595 53.707 52.037 0.125 0.000 0.628 116 A CB -0.915 18.145 19.000 0.100 0.000 0.814 116 A HN 0.474 nan 8.150 nan 0.000 0.444 117 I N -0.419 120.152 120.570 0.001 0.000 2.179 117 I HA -0.260 4.332 4.170 0.702 0.000 0.242 117 I C 2.358 178.378 176.117 -0.162 0.000 1.088 117 I CA 1.135 62.395 61.300 -0.067 0.000 1.357 117 I CB -0.311 37.645 38.000 -0.073 0.000 1.051 117 I HN 0.289 nan 8.210 nan 0.000 0.409 118 L N 0.279 121.369 121.223 -0.221 0.000 2.083 118 L HA -0.218 4.544 4.340 0.702 0.000 0.209 118 L C 2.152 178.756 176.870 -0.443 0.000 1.083 118 L CA 1.376 55.936 54.840 -0.466 0.000 0.752 118 L CB -0.621 41.202 42.059 -0.394 0.000 0.899 118 L HN 0.300 nan 8.230 nan 0.000 0.433 119 N N -0.819 117.837 118.700 -0.073 0.000 2.459 119 N HA -0.152 5.010 4.740 0.702 0.000 0.181 119 N C 1.944 177.460 175.510 0.010 0.000 1.046 119 N CA 0.844 53.932 53.050 0.064 0.000 0.904 119 N CB 0.105 38.690 38.487 0.162 0.000 0.964 119 N HN 0.086 nan 8.380 nan 0.000 0.444 120 S N -1.249 114.421 115.700 -0.049 0.000 2.402 120 S HA -0.031 4.860 4.470 0.702 0.000 0.229 120 S C 1.699 176.266 174.600 -0.055 0.000 1.021 120 S CA 1.003 59.183 58.200 -0.033 0.000 0.974 120 S CB -0.172 63.003 63.200 -0.041 0.000 0.800 120 S HN 0.138 nan 8.310 nan 0.000 0.484 121 V N 0.856 120.671 119.914 -0.165 0.000 2.302 121 V HA 0.020 4.561 4.120 0.702 0.000 0.243 121 V C 2.085 178.204 176.094 0.042 0.000 1.036 121 V CA 1.508 63.715 62.300 -0.155 0.000 1.020 121 V CB -0.794 30.801 31.823 -0.380 0.000 0.657 121 V HN 0.468 nan 8.190 nan 0.000 0.453 122 F N 0.274 120.248 119.950 0.040 0.000 2.293 122 F HA 0.160 5.097 4.527 0.683 0.000 0.297 122 F C 1.613 177.439 175.800 0.042 0.000 1.089 122 F CA 0.074 58.101 58.000 0.044 0.000 1.377 122 F CB -0.865 38.173 39.000 0.063 0.000 1.051 122 F HN 0.126 nan 8.300 nan 0.000 0.511 123 R N 0.155 120.787 120.500 0.219 0.000 3.416 123 R HA -0.206 4.555 4.340 0.702 0.000 0.263 123 R C -0.529 175.847 176.300 0.128 0.000 1.053 123 R CA 0.147 56.327 56.100 0.134 0.000 0.705 123 R CB -2.628 27.729 30.300 0.094 0.000 1.124 123 R HN 0.243 nan 8.270 nan 0.000 0.444 124 I N 1.192 121.856 120.570 0.157 0.000 2.452 124 I HA 0.230 4.821 4.170 0.702 0.000 0.287 124 I C 1.482 177.649 176.117 0.084 0.000 1.079 124 I CA 1.288 62.654 61.300 0.110 0.000 1.387 124 I CB 0.927 39.000 38.000 0.122 0.000 1.404 124 I HN 0.525 nan 8.210 nan 0.000 0.522 125 G N 0.000 108.834 108.800 0.057 0.000 5.446 125 G HA2 0.000 4.381 3.960 0.702 0.000 0.244 125 G HA3 0.000 4.381 3.960 0.702 0.000 0.244 125 G CA 0.000 45.125 45.100 0.042 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925