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 1y2g_1_B DATA FIRST_RESID 5 DATA SEQUENCE KRKEAVIIMN VAAHHGSELN GELLLNSIQQ AGFIFGDMNI YHRHLSPDGS DATA SEQUENCE GPALFSLANM VKPGTFDPEM KDFTTPGVTI FMQVPSYGDE LQNFKLMLQS DATA SEQUENCE AQHIADEVGG VVLDDQRRMM TPQKLREYQD IIREVKDANA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.595 176.600 -0.008 0.000 0.988 5 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 5 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 6 R N 2.728 123.223 120.500 -0.009 0.000 2.438 6 R HA 0.252 4.589 4.340 -0.005 0.000 0.287 6 R C 0.010 176.306 176.300 -0.007 0.000 1.077 6 R CA -0.220 55.876 56.100 -0.007 0.000 1.034 6 R CB 0.572 30.868 30.300 -0.007 0.000 0.993 6 R HN 0.708 nan 8.270 nan 0.000 0.459 7 K N 0.836 121.233 120.400 -0.005 0.000 2.314 7 K HA 0.059 4.376 4.320 -0.005 0.000 0.198 7 K C -0.027 176.571 176.600 -0.004 0.000 1.045 7 K CA 0.440 56.724 56.287 -0.006 0.000 0.988 7 K CB 0.286 32.783 32.500 -0.005 0.000 0.783 7 K HN 0.606 nan 8.250 nan 0.000 0.484 8 E N -0.097 120.104 120.200 0.001 0.000 2.390 8 E HA 0.652 4.999 4.350 -0.005 0.000 0.277 8 E C -2.006 174.603 176.600 0.014 0.000 0.939 8 E CA -0.693 55.711 56.400 0.007 0.000 0.769 8 E CB 2.340 32.046 29.700 0.010 0.000 1.251 8 E HN 0.242 nan 8.360 nan 0.000 0.450 9 A N 1.500 124.336 122.820 0.026 0.000 2.608 9 A HA 0.666 4.983 4.320 -0.005 0.000 0.292 9 A C -1.725 175.899 177.584 0.065 0.000 1.066 9 A CA -0.415 51.644 52.037 0.037 0.000 0.676 9 A CB 1.597 20.613 19.000 0.027 0.000 1.277 9 A HN 0.595 nan 8.150 nan 0.000 0.413 10 V N 2.346 122.311 119.914 0.084 0.000 2.540 10 V HA 0.620 4.737 4.120 -0.005 0.000 0.302 10 V C -1.219 174.966 176.094 0.153 0.000 1.035 10 V CA -0.824 61.555 62.300 0.132 0.000 0.873 10 V CB 1.343 33.248 31.823 0.137 0.000 0.992 10 V HN 0.687 nan 8.190 nan 0.000 0.428 11 I N 7.914 128.588 120.570 0.173 0.000 2.304 11 I HA 0.457 4.624 4.170 -0.005 0.000 0.291 11 I C -0.028 176.215 176.117 0.209 0.000 1.018 11 I CA -0.079 61.330 61.300 0.181 0.000 1.260 11 I CB 0.991 39.038 38.000 0.077 0.000 1.390 11 I HN 0.472 nan 8.210 nan 0.000 0.475 12 I N 7.758 128.487 120.570 0.264 0.000 2.465 12 I HA 0.510 4.677 4.170 -0.005 0.000 0.291 12 I C 0.070 176.325 176.117 0.230 0.000 1.014 12 I CA -0.557 60.887 61.300 0.240 0.000 1.093 12 I CB 1.857 39.976 38.000 0.198 0.000 1.267 12 I HN 0.557 nan 8.210 nan 0.000 0.431 13 M N 4.396 124.085 119.600 0.149 0.000 2.704 13 M HA 0.662 5.139 4.480 -0.005 0.000 0.284 13 M C -1.794 174.568 176.300 0.103 0.000 1.275 13 M CA -0.815 54.556 55.300 0.117 0.000 0.811 13 M CB 2.778 35.382 32.600 0.006 0.000 1.741 13 M HN 0.331 nan 8.290 nan 0.000 0.458 14 N N -0.210 118.537 118.700 0.078 0.000 2.610 14 N HA 0.675 5.412 4.740 -0.005 0.000 0.264 14 N C -1.934 173.599 175.510 0.037 0.000 1.348 14 N CA -0.542 52.549 53.050 0.067 0.000 0.819 14 N CB 3.106 41.634 38.487 0.069 0.000 1.521 14 N HN 0.510 nan 8.380 nan 0.000 0.497 15 V N 0.790 120.722 119.914 0.030 0.000 2.443 15 V HA 0.737 4.854 4.120 -0.005 0.000 0.293 15 V C -0.401 175.695 176.094 0.003 0.000 1.021 15 V CA -0.499 61.803 62.300 0.004 0.000 0.848 15 V CB 1.030 32.851 31.823 -0.003 0.000 0.998 15 V HN 0.874 nan 8.190 nan 0.000 0.424 16 A N 3.887 126.692 122.820 -0.024 0.000 2.430 16 A HA 1.008 5.325 4.320 -0.005 0.000 0.300 16 A C 0.010 177.544 177.584 -0.083 0.000 1.124 16 A CA -0.263 51.761 52.037 -0.023 0.000 0.766 16 A CB 1.680 20.683 19.000 0.005 0.000 1.328 16 A HN 1.237 nan 8.150 nan 0.000 0.424 17 A N -0.040 122.751 122.820 -0.048 0.000 2.313 17 A HA 0.561 4.878 4.320 -0.005 0.000 0.261 17 A C -0.023 177.522 177.584 -0.065 0.000 1.090 17 A CA -0.244 51.751 52.037 -0.071 0.000 0.807 17 A CB -0.320 18.678 19.000 -0.002 0.000 1.055 17 A HN 0.919 nan 8.150 nan 0.000 0.492 18 H N 0.263 119.362 119.070 0.047 0.000 2.771 18 H HA 0.104 4.657 4.556 -0.005 0.000 0.364 18 H C 0.593 175.988 175.328 0.111 0.000 1.133 18 H CA 0.537 56.627 56.048 0.070 0.000 1.423 18 H CB 0.237 30.027 29.762 0.047 0.000 1.425 18 H HN 0.731 nan 8.280 nan 0.000 0.606 19 H N 0.921 120.072 119.070 0.136 0.000 3.064 19 H HA -0.039 4.514 4.556 -0.005 0.000 0.329 19 H C 1.081 176.450 175.328 0.068 0.000 1.020 19 H CA 1.137 57.230 56.048 0.075 0.000 1.402 19 H CB 0.307 30.103 29.762 0.058 0.000 1.379 19 H HN 1.058 nan 8.280 nan 0.000 0.594 20 G N 2.981 111.712 108.800 -0.114 0.000 2.141 20 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.231 20 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.231 20 G C 0.022 174.911 174.900 -0.019 0.000 0.984 20 G CA 0.420 45.478 45.100 -0.070 0.000 0.660 20 G HN 0.955 nan 8.290 nan 0.000 0.525 21 S N -1.612 114.089 115.700 0.002 0.000 2.656 21 S HA 0.818 5.285 4.470 -0.005 0.000 0.273 21 S C -1.123 173.483 174.600 0.010 0.000 1.168 21 S CA -0.450 57.759 58.200 0.015 0.000 0.817 21 S CB 2.746 65.977 63.200 0.050 0.000 1.146 21 S HN 0.387 nan 8.310 nan 0.000 0.475 22 E N 0.026 120.229 120.200 0.005 0.000 2.393 22 E HA 0.483 4.830 4.350 -0.005 0.000 0.273 22 E C -1.051 175.540 176.600 -0.015 0.000 0.918 22 E CA -0.881 55.519 56.400 0.000 0.000 0.773 22 E CB 2.007 31.708 29.700 0.001 0.000 1.275 22 E HN 0.571 nan 8.360 nan 0.000 0.451 23 L N 1.740 122.949 121.223 -0.023 0.000 2.417 23 L HA 0.191 4.528 4.340 -0.005 0.000 0.268 23 L C 0.633 177.432 176.870 -0.119 0.000 1.158 23 L CA -0.568 54.239 54.840 -0.054 0.000 0.819 23 L CB 0.128 42.164 42.059 -0.039 0.000 1.112 23 L HN 0.392 nan 8.230 nan 0.000 0.458 24 N N 1.657 120.277 118.700 -0.134 0.000 2.416 24 N HA 0.015 4.752 4.740 -0.005 0.000 0.265 24 N C 0.944 176.252 175.510 -0.337 0.000 1.195 24 N CA 0.423 53.357 53.050 -0.194 0.000 0.943 24 N CB 1.676 40.086 38.487 -0.128 0.000 1.115 24 N HN 0.750 nan 8.380 nan 0.000 0.481 25 G N 3.455 111.865 108.800 -0.650 0.000 2.476 25 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.218 25 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.218 25 G C 1.073 175.590 174.900 -0.638 0.000 1.164 25 G CA 0.922 45.208 45.100 -1.358 0.000 0.768 25 G HN 0.774 nan 8.290 nan 0.000 0.560 26 E N -0.327 119.666 120.200 -0.345 0.000 2.051 26 E HA -0.112 4.235 4.350 -0.005 0.000 0.192 26 E C 2.404 178.947 176.600 -0.094 0.000 0.991 26 E CA 0.854 57.185 56.400 -0.114 0.000 0.799 26 E CB -0.240 29.419 29.700 -0.067 0.000 0.748 26 E HN 0.285 nan 8.360 nan 0.000 0.449 27 L N 0.974 122.127 121.223 -0.117 0.000 2.083 27 L HA -0.125 4.212 4.340 -0.005 0.000 0.209 27 L C 2.272 179.090 176.870 -0.086 0.000 1.083 27 L CA 1.359 56.148 54.840 -0.084 0.000 0.752 27 L CB -0.691 41.319 42.059 -0.082 0.000 0.899 27 L HN 0.332 nan 8.230 nan 0.000 0.433 28 L N -0.881 120.272 121.223 -0.117 0.000 1.994 28 L HA -0.187 4.150 4.340 -0.005 0.000 0.208 28 L C 2.313 179.101 176.870 -0.136 0.000 1.071 28 L CA 1.861 56.638 54.840 -0.105 0.000 0.745 28 L CB -0.692 41.318 42.059 -0.081 0.000 0.892 28 L HN 0.270 nan 8.230 nan 0.000 0.431 29 L N -0.202 120.957 121.223 -0.106 0.000 2.042 29 L HA -0.235 4.102 4.340 -0.005 0.000 0.210 29 L C 2.405 179.193 176.870 -0.137 0.000 1.076 29 L CA 1.735 56.477 54.840 -0.164 0.000 0.749 29 L CB -0.942 41.114 42.059 -0.005 0.000 0.893 29 L HN 0.474 nan 8.230 nan 0.000 0.432 30 N N 0.163 118.822 118.700 -0.067 0.000 2.166 30 N HA -0.202 4.535 4.740 -0.005 0.000 0.186 30 N C 2.006 177.503 175.510 -0.022 0.000 1.019 30 N CA 1.677 54.708 53.050 -0.033 0.000 0.856 30 N CB -0.023 38.453 38.487 -0.018 0.000 0.993 30 N HN 0.343 nan 8.380 nan 0.000 0.426 31 S N -0.435 115.246 115.700 -0.032 0.000 2.406 31 S HA -0.006 4.461 4.470 -0.005 0.000 0.228 31 S C 2.063 176.677 174.600 0.024 0.000 1.020 31 S CA 0.560 58.779 58.200 0.032 0.000 0.965 31 S CB -0.582 62.629 63.200 0.019 0.000 0.798 31 S HN 0.381 nan 8.310 nan 0.000 0.488 32 I N 1.586 122.081 120.570 -0.124 0.000 2.315 32 I HA -0.186 3.981 4.170 -0.005 0.000 0.248 32 I C 3.020 179.117 176.117 -0.033 0.000 1.117 32 I CA 1.379 62.552 61.300 -0.212 0.000 1.404 32 I CB -0.377 37.191 38.000 -0.720 0.000 1.071 32 I HN 0.393 nan 8.210 nan 0.000 0.419 33 Q N 0.095 119.859 119.800 -0.059 0.000 2.046 33 Q HA -0.265 4.072 4.340 -0.005 0.000 0.200 33 Q C 2.243 178.267 176.000 0.040 0.000 0.975 33 Q CA 1.365 57.190 55.803 0.037 0.000 0.836 33 Q CB -0.150 28.610 28.738 0.037 0.000 0.896 33 Q HN 0.495 nan 8.270 nan 0.000 0.428 34 Q N -0.059 119.760 119.800 0.032 0.000 2.170 34 Q HA -0.127 4.210 4.340 -0.005 0.000 0.203 34 Q C 1.595 177.533 176.000 -0.104 0.000 0.976 34 Q CA 1.159 56.972 55.803 0.017 0.000 0.858 34 Q CB -0.016 28.792 28.738 0.117 0.000 0.907 34 Q HN 0.353 nan 8.270 nan 0.000 0.433 35 A N -0.831 121.953 122.820 -0.060 0.000 2.235 35 A HA 0.218 4.535 4.320 -0.005 0.000 0.208 35 A C 1.438 178.960 177.584 -0.105 0.000 1.172 35 A CA 0.975 52.931 52.037 -0.134 0.000 0.786 35 A CB -0.246 18.847 19.000 0.155 0.000 0.804 35 A HN 0.584 nan 8.150 nan 0.000 0.479 36 G N -2.337 106.430 108.800 -0.055 0.000 2.179 36 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.220 36 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.220 36 G C 0.033 174.859 174.900 -0.124 0.000 0.990 36 G CA -0.051 44.974 45.100 -0.124 0.000 0.646 36 G HN 0.301 nan 8.290 nan 0.000 0.517 37 F N 0.633 120.584 119.950 0.001 0.000 2.410 37 F HA 0.703 5.227 4.527 -0.005 0.000 0.334 37 F C 1.120 177.043 175.800 0.204 0.000 1.134 37 F CA -0.176 57.871 58.000 0.077 0.000 1.227 37 F CB 0.780 39.808 39.000 0.048 0.000 1.194 37 F HN -0.050 nan 8.300 nan 0.000 0.571 38 I N 2.392 123.261 120.570 0.498 0.000 2.499 38 I HA 0.172 4.340 4.170 -0.005 0.000 0.288 38 I C -0.798 175.553 176.117 0.390 0.000 1.048 38 I CA -0.791 60.758 61.300 0.416 0.000 1.062 38 I CB 1.795 39.944 38.000 0.248 0.000 1.238 38 I HN 0.410 nan 8.210 nan 0.000 0.426 39 F N 5.447 125.430 119.950 0.055 0.000 2.578 39 F HA 0.462 4.986 4.527 -0.005 0.000 0.376 39 F C 0.780 176.549 175.800 -0.050 0.000 1.085 39 F CA 1.142 58.929 58.000 -0.354 0.000 1.260 39 F CB 0.526 39.262 39.000 -0.440 0.000 1.095 39 F HN 0.546 nan 8.300 nan 0.000 0.573 40 G N 3.847 112.309 108.800 -0.564 0.000 2.791 40 G HA2 0.104 4.061 3.960 -0.005 0.000 0.158 40 G HA3 0.104 4.061 3.960 -0.005 0.000 0.158 40 G C -1.311 173.433 174.900 -0.259 0.000 1.193 40 G CA -0.798 44.150 45.100 -0.254 0.000 1.032 40 G HN 0.387 nan 8.290 nan 0.000 0.557 41 D N 0.614 120.986 120.400 -0.047 0.000 2.703 41 D HA 0.127 4.764 4.640 -0.005 0.000 0.225 41 D C 1.242 177.568 176.300 0.042 0.000 1.119 41 D CA 1.130 55.114 54.000 -0.026 0.000 0.845 41 D CB 0.223 40.965 40.800 -0.098 0.000 1.182 41 D HN 0.501 nan 8.370 nan 0.000 0.493 42 M N 1.070 120.660 119.600 -0.017 0.000 2.762 42 M HA -0.349 4.128 4.480 -0.005 0.000 0.190 42 M C -0.088 176.180 176.300 -0.052 0.000 0.586 42 M CA 0.330 55.630 55.300 0.000 0.000 0.620 42 M CB -1.288 31.355 32.600 0.072 0.000 2.269 42 M HN 0.471 nan 8.290 nan 0.000 0.563 43 N N 0.384 118.957 118.700 -0.212 0.000 2.735 43 N HA -0.172 4.565 4.740 -0.005 0.000 0.248 43 N C -0.409 174.999 175.510 -0.169 0.000 1.083 43 N CA 1.758 54.631 53.050 -0.295 0.000 0.703 43 N CB -1.391 37.156 38.487 0.099 0.000 1.005 43 N HN 0.901 nan 8.380 nan 0.000 0.550 44 I N -4.879 115.489 120.570 -0.337 0.000 3.322 44 I HA 0.605 4.772 4.170 -0.005 0.000 0.313 44 I C -0.479 175.359 176.117 -0.464 0.000 1.129 44 I CA -1.155 60.095 61.300 -0.085 0.000 0.963 44 I CB 1.185 39.218 38.000 0.055 0.000 1.273 44 I HN -0.227 nan 8.210 nan 0.000 0.473 45 Y N -0.173 120.000 120.300 -0.211 0.000 2.376 45 Y HA 0.604 5.151 4.550 -0.006 0.000 0.325 45 Y C -0.590 175.051 175.900 -0.432 0.000 1.199 45 Y CA 0.055 58.028 58.100 -0.212 0.000 1.206 45 Y CB 1.311 39.708 38.460 -0.105 0.000 1.229 45 Y HN 0.497 nan 8.280 nan 0.000 0.480 46 H N -0.393 118.888 119.070 0.351 0.000 2.894 46 H HA 0.520 5.072 4.556 -0.005 0.000 0.367 46 H C -1.212 174.065 175.328 -0.084 0.000 1.144 46 H CA -1.176 54.919 56.048 0.079 0.000 1.180 46 H CB 1.614 31.244 29.762 -0.220 0.000 1.758 46 H HN 0.388 nan 8.280 nan 0.000 0.541 47 R N 1.450 121.703 120.500 -0.412 0.000 2.294 47 R HA 0.385 4.722 4.340 -0.005 0.000 0.319 47 R C -1.203 174.695 176.300 -0.669 0.000 0.984 47 R CA -0.382 55.260 56.100 -0.763 0.000 0.861 47 R CB 0.120 29.440 30.300 -1.634 0.000 1.104 47 R HN 0.691 nan 8.270 nan 0.000 0.451 48 H N 2.399 121.280 119.070 -0.315 0.000 2.615 48 H HA 0.268 4.822 4.556 -0.004 0.000 0.346 48 H C 0.821 176.025 175.328 -0.207 0.000 1.200 48 H CA -0.640 55.275 56.048 -0.222 0.000 1.264 48 H CB 1.277 30.950 29.762 -0.149 0.000 1.699 48 H HN 0.436 nan 8.280 nan 0.000 0.567 49 L N -0.293 120.914 121.223 -0.028 0.000 2.127 49 L HA -0.100 4.237 4.340 -0.005 0.000 0.211 49 L C 0.742 177.585 176.870 -0.045 0.000 1.089 49 L CA 1.138 55.948 54.840 -0.050 0.000 0.757 49 L CB 0.004 42.030 42.059 -0.055 0.000 0.899 49 L HN 0.409 nan 8.230 nan 0.000 0.434 50 S N -1.250 114.430 115.700 -0.033 0.000 2.525 50 S HA 0.280 4.747 4.470 -0.005 0.000 0.290 50 S C -1.424 173.148 174.600 -0.048 0.000 1.152 50 S CA -1.653 56.520 58.200 -0.046 0.000 1.072 50 S CB 1.320 64.484 63.200 -0.059 0.000 1.027 50 S HN -0.046 nan 8.310 nan 0.000 0.500 51 P HA -0.105 nan 4.420 nan 0.000 0.219 51 P C 0.439 177.711 177.300 -0.046 0.000 1.146 51 P CA 1.088 64.156 63.100 -0.054 0.000 0.808 51 P CB -0.158 31.512 31.700 -0.049 0.000 0.779 52 D N -1.458 118.910 120.400 -0.054 0.000 2.340 52 D HA 0.093 4.730 4.640 -0.005 0.000 0.220 52 D C 1.456 177.697 176.300 -0.098 0.000 1.039 52 D CA 0.591 54.557 54.000 -0.057 0.000 0.866 52 D CB -0.790 39.976 40.800 -0.056 0.000 0.913 52 D HN 0.274 nan 8.370 nan 0.000 0.523 53 G N 0.072 108.788 108.800 -0.141 0.000 2.176 53 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.232 53 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.232 53 G C 0.365 174.883 174.900 -0.636 0.000 0.986 53 G CA 0.296 45.162 45.100 -0.389 0.000 0.643 53 G HN 0.800 nan 8.290 nan 0.000 0.522 54 S N 0.000 115.517 115.700 -0.305 0.000 2.617 54 S HA 0.835 5.302 4.470 -0.005 0.000 0.269 54 S C 0.940 175.437 174.600 -0.171 0.000 1.292 54 S CA 0.705 58.762 58.200 -0.238 0.000 1.010 54 S CB 2.019 65.135 63.200 -0.140 0.000 0.944 54 S HN 2.417 nan 8.310 nan 0.000 0.536 55 G N 1.119 109.842 108.800 -0.130 0.000 2.757 55 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.638 55 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.638 55 G C -3.023 171.872 174.900 -0.008 0.000 1.344 55 G CA -0.544 44.498 45.100 -0.096 0.000 0.855 55 G HN 0.828 nan 8.290 nan 0.000 0.537 56 P HA 0.486 nan 4.420 nan 0.000 0.272 56 P C 0.149 177.418 177.300 -0.052 0.000 1.223 56 P CA 0.638 63.674 63.100 -0.106 0.000 0.784 56 P CB 0.873 32.326 31.700 -0.410 0.000 0.923 57 A N 2.887 125.616 122.820 -0.152 0.000 2.401 57 A HA 0.263 4.580 4.320 -0.005 0.000 0.259 57 A C 1.384 178.858 177.584 -0.184 0.000 1.103 57 A CA -0.440 51.348 52.037 -0.416 0.000 0.789 57 A CB -0.365 18.356 19.000 -0.465 0.000 1.035 57 A HN 0.596 nan 8.150 nan 0.000 0.491 58 L N 1.212 122.270 121.223 -0.276 0.000 2.200 58 L HA 0.247 4.584 4.340 -0.005 0.000 0.200 58 L C 0.219 177.105 176.870 0.028 0.000 1.072 58 L CA 0.750 55.525 54.840 -0.108 0.000 0.787 58 L CB -0.308 41.634 42.059 -0.195 0.000 0.957 58 L HN 0.855 nan 8.230 nan 0.000 0.459 59 F N -3.551 116.345 119.950 -0.090 0.000 2.711 59 F HA 0.707 5.231 4.527 -0.005 0.000 0.313 59 F C -0.664 175.069 175.800 -0.112 0.000 1.141 59 F CA -1.113 56.820 58.000 -0.112 0.000 0.941 59 F CB 1.009 39.972 39.000 -0.062 0.000 1.349 59 F HN -0.395 nan 8.300 nan 0.000 0.464 60 S N 1.024 116.658 115.700 -0.110 0.000 2.671 60 S HA 0.818 5.285 4.470 -0.005 0.000 0.299 60 S C -1.704 172.787 174.600 -0.181 0.000 1.116 60 S CA -0.866 57.194 58.200 -0.233 0.000 0.912 60 S CB 2.122 65.008 63.200 -0.524 0.000 1.130 60 S HN 0.889 nan 8.310 nan 0.000 0.501 61 L N 1.386 122.562 121.223 -0.079 0.000 2.439 61 L HA 0.842 5.179 4.340 -0.005 0.000 0.270 61 L C -0.950 176.068 176.870 0.246 0.000 0.972 61 L CA -0.345 54.483 54.840 -0.019 0.000 0.836 61 L CB 1.234 42.968 42.059 -0.542 0.000 1.255 61 L HN 0.855 nan 8.230 nan 0.000 0.404 62 A N 3.959 127.012 122.820 0.388 0.000 2.386 62 A HA 0.473 4.790 4.320 -0.005 0.000 0.308 62 A C -1.098 176.653 177.584 0.278 0.000 1.128 62 A CA -0.835 51.441 52.037 0.399 0.000 0.789 62 A CB 1.462 20.642 19.000 0.299 0.000 1.325 62 A HN 0.829 nan 8.150 nan 0.000 0.437 63 N N 0.558 119.183 118.700 -0.125 0.000 2.525 63 N HA 0.229 4.966 4.740 -0.005 0.000 0.271 63 N C 1.116 176.576 175.510 -0.084 0.000 1.194 63 N CA -0.423 52.478 53.050 -0.248 0.000 0.964 63 N CB 0.530 38.478 38.487 -0.898 0.000 1.126 63 N HN 0.638 nan 8.380 nan 0.000 0.452 64 M N 1.536 121.135 119.600 -0.002 0.000 2.319 64 M HA -0.021 4.456 4.480 -0.005 0.000 0.265 64 M C 0.241 176.524 176.300 -0.029 0.000 1.068 64 M CA 0.578 55.880 55.300 0.004 0.000 1.118 64 M CB 0.229 32.850 32.600 0.034 0.000 1.395 64 M HN 0.291 nan 8.290 nan 0.000 0.435 65 V N 3.189 123.073 119.914 -0.051 0.000 2.446 65 V HA 0.003 4.120 4.120 -0.005 0.000 0.276 65 V C 0.735 176.773 176.094 -0.092 0.000 1.030 65 V CA -0.316 61.950 62.300 -0.057 0.000 1.033 65 V CB -0.068 31.725 31.823 -0.049 0.000 0.993 65 V HN 0.197 nan 8.190 nan 0.000 0.477 66 K N 8.949 129.311 120.400 -0.063 0.000 2.485 66 K HA 0.050 4.367 4.320 -0.005 0.000 0.277 66 K C -1.157 175.398 176.600 -0.075 0.000 0.990 66 K CA -0.821 55.428 56.287 -0.064 0.000 0.994 66 K CB 0.934 33.409 32.500 -0.042 0.000 0.906 66 K HN 0.476 nan 8.250 nan 0.000 0.488 67 P HA 0.071 nan 4.420 nan 0.000 0.253 67 P C 0.563 177.810 177.300 -0.088 0.000 1.281 67 P CA 0.684 63.743 63.100 -0.069 0.000 0.792 67 P CB 0.121 31.791 31.700 -0.051 0.000 1.193 68 G N 0.152 108.866 108.800 -0.143 0.000 2.199 68 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.254 68 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.254 68 G C 0.422 175.158 174.900 -0.273 0.000 0.982 68 G CA 0.405 45.397 45.100 -0.180 0.000 0.632 68 G HN 0.659 nan 8.290 nan 0.000 0.529 69 T N -1.329 113.088 114.554 -0.228 0.000 2.824 69 T HA 0.751 5.098 4.350 -0.005 0.000 0.277 69 T C -0.003 174.499 174.700 -0.331 0.000 0.975 69 T CA -0.363 61.651 62.100 -0.143 0.000 0.966 69 T CB 1.784 70.644 68.868 -0.013 0.000 1.054 69 T HN 0.451 nan 8.240 nan 0.000 0.533 70 F N -0.508 119.508 119.950 0.111 0.000 2.640 70 F HA 0.540 5.064 4.527 -0.005 0.000 0.324 70 F C -0.332 175.447 175.800 -0.036 0.000 1.077 70 F CA -1.145 56.860 58.000 0.008 0.000 0.965 70 F CB 1.954 41.045 39.000 0.152 0.000 1.351 70 F HN 0.606 nan 8.300 nan 0.000 0.487 71 D N 2.290 122.700 120.400 0.017 0.000 2.440 71 D HA 0.312 4.949 4.640 -0.005 0.000 0.252 71 D C -1.916 174.259 176.300 -0.210 0.000 1.180 71 D CA -2.640 51.284 54.000 -0.125 0.000 0.894 71 D CB 1.748 42.496 40.800 -0.087 0.000 1.111 71 D HN 0.058 nan 8.370 nan 0.000 0.544 72 P HA -0.161 nan 4.420 nan 0.000 0.220 72 P C 0.615 177.831 177.300 -0.139 0.000 1.144 72 P CA 1.048 63.934 63.100 -0.355 0.000 0.800 72 P CB 0.553 31.866 31.700 -0.645 0.000 0.772 73 E N -1.224 118.904 120.200 -0.119 0.000 2.452 73 E HA 0.102 4.449 4.350 -0.005 0.000 0.197 73 E C 1.101 177.705 176.600 0.005 0.000 1.022 73 E CA -0.199 56.175 56.400 -0.042 0.000 0.890 73 E CB 0.015 29.691 29.700 -0.040 0.000 0.918 73 E HN 0.244 nan 8.360 nan 0.000 0.496 74 M N 1.628 121.230 119.600 0.004 0.000 2.497 74 M HA 0.150 4.627 4.480 -0.005 0.000 0.336 74 M C -0.329 176.095 176.300 0.206 0.000 1.378 74 M CA 0.190 55.521 55.300 0.052 0.000 1.375 74 M CB 0.142 32.719 32.600 -0.037 0.000 1.337 74 M HN -0.277 nan 8.290 nan 0.000 0.461 75 K N 1.575 122.114 120.400 0.231 0.000 2.358 75 K HA 0.113 4.430 4.320 -0.005 0.000 0.197 75 K C -0.420 176.331 176.600 0.252 0.000 1.025 75 K CA 0.053 56.519 56.287 0.299 0.000 1.104 75 K CB 0.384 32.963 32.500 0.132 0.000 0.855 75 K HN 0.551 nan 8.250 nan 0.000 0.531 76 D N 1.178 121.742 120.400 0.274 0.000 2.499 76 D HA 0.187 4.824 4.640 -0.005 0.000 0.225 76 D C -0.955 175.527 176.300 0.303 0.000 1.124 76 D CA -0.505 53.600 54.000 0.174 0.000 0.938 76 D CB -0.078 40.788 40.800 0.110 0.000 1.014 76 D HN 0.057 nan 8.370 nan 0.000 0.517 77 F N -0.438 119.531 119.950 0.032 0.000 2.858 77 F HA 0.606 5.130 4.527 -0.005 0.000 0.319 77 F C -1.369 174.454 175.800 0.038 0.000 1.166 77 F CA -1.027 56.995 58.000 0.037 0.000 0.899 77 F CB 0.805 39.837 39.000 0.053 0.000 1.332 77 F HN 0.027 nan 8.300 nan 0.000 0.461 78 T N -1.264 113.325 114.554 0.058 0.000 2.883 78 T HA 0.788 5.135 4.350 -0.005 0.000 0.296 78 T C -1.104 173.690 174.700 0.155 0.000 1.117 78 T CA -0.431 61.636 62.100 -0.056 0.000 1.006 78 T CB 1.730 70.584 68.868 -0.024 0.000 1.191 78 T HN 1.303 nan 8.240 nan 0.000 0.508 79 T N 0.331 114.944 114.554 0.098 0.000 2.885 79 T HA 0.549 4.896 4.350 -0.005 0.000 0.322 79 T C -2.538 172.207 174.700 0.076 0.000 1.387 79 T CA -1.305 60.880 62.100 0.142 0.000 1.041 79 T CB 1.688 70.708 68.868 0.254 0.000 1.287 79 T HN 0.343 nan 8.240 nan 0.000 0.491 80 P HA 0.296 nan 4.420 nan 0.000 0.226 80 P C 0.598 177.927 177.300 0.049 0.000 1.153 80 P CA 0.931 64.058 63.100 0.046 0.000 0.777 80 P CB -0.022 31.703 31.700 0.042 0.000 0.794 81 G N -1.884 106.959 108.800 0.071 0.000 2.356 81 G HA2 0.351 4.308 3.960 -0.005 0.000 0.288 81 G HA3 0.351 4.308 3.960 -0.005 0.000 0.288 81 G C -1.660 173.308 174.900 0.113 0.000 1.302 81 G CA -0.201 44.943 45.100 0.074 0.000 0.887 81 G HN 0.068 nan 8.290 nan 0.000 0.521 82 V N -3.394 116.585 119.914 0.109 0.000 3.102 82 V HA 0.989 5.106 4.120 -0.005 0.000 0.312 82 V C -0.300 175.865 176.094 0.118 0.000 1.135 82 V CA -0.582 61.808 62.300 0.150 0.000 1.022 82 V CB 1.616 33.549 31.823 0.182 0.000 1.056 82 V HN 1.224 nan 8.190 nan 0.000 0.436 83 T N 3.094 117.743 114.554 0.158 0.000 2.824 83 T HA 0.720 5.067 4.350 -0.005 0.000 0.282 83 T C -0.464 174.395 174.700 0.265 0.000 0.993 83 T CA -0.099 62.110 62.100 0.183 0.000 0.967 83 T CB 1.173 70.143 68.868 0.171 0.000 0.960 83 T HN 0.663 nan 8.240 nan 0.000 0.441 84 I N 4.696 125.399 120.570 0.223 0.000 2.378 84 I HA 0.594 4.761 4.170 -0.005 0.000 0.291 84 I C -0.786 175.500 176.117 0.282 0.000 0.992 84 I CA -0.967 60.455 61.300 0.203 0.000 1.154 84 I CB 0.927 38.987 38.000 0.099 0.000 1.315 84 I HN 0.610 nan 8.210 nan 0.000 0.448 85 F N 4.929 124.970 119.950 0.152 0.000 2.599 85 F HA 0.811 5.336 4.527 -0.002 0.000 0.311 85 F C -0.932 174.985 175.800 0.195 0.000 1.076 85 F CA -1.379 56.702 58.000 0.134 0.000 0.937 85 F CB 1.805 40.877 39.000 0.120 0.000 1.282 85 F HN 0.362 nan 8.300 nan 0.000 0.460 86 M N 3.042 122.796 119.600 0.258 0.000 2.271 86 M HA 0.412 4.889 4.480 -0.005 0.000 0.285 86 M C -1.710 174.720 176.300 0.216 0.000 1.059 86 M CA -0.622 54.802 55.300 0.206 0.000 0.940 86 M CB 2.096 34.799 32.600 0.172 0.000 1.636 86 M HN 0.897 nan 8.290 nan 0.000 0.460 87 Q N 3.287 123.208 119.800 0.203 0.000 2.267 87 Q HA 0.626 4.963 4.340 -0.005 0.000 0.255 87 Q C -1.361 174.696 176.000 0.094 0.000 0.923 87 Q CA -0.321 55.574 55.803 0.155 0.000 0.925 87 Q CB 1.371 30.200 28.738 0.152 0.000 1.195 87 Q HN 0.556 nan 8.270 nan 0.000 0.417 88 V N 1.890 121.842 119.914 0.064 0.000 2.823 88 V HA 0.810 4.927 4.120 -0.005 0.000 0.312 88 V C -2.555 173.542 176.094 0.007 0.000 1.072 88 V CA -2.574 59.743 62.300 0.029 0.000 0.937 88 V CB 1.704 33.542 31.823 0.024 0.000 1.013 88 V HN 0.801 nan 8.190 nan 0.000 0.430 89 P HA 0.223 nan 4.420 nan 0.000 0.269 89 P C -0.228 177.032 177.300 -0.066 0.000 1.209 89 P CA 0.431 63.505 63.100 -0.043 0.000 0.776 89 P CB 1.129 32.789 31.700 -0.066 0.000 0.876 90 S N 1.371 117.034 115.700 -0.061 0.000 2.745 90 S HA 0.537 5.004 4.470 -0.005 0.000 0.306 90 S C -0.630 173.898 174.600 -0.120 0.000 1.137 90 S CA -0.736 57.426 58.200 -0.063 0.000 0.900 90 S CB 0.482 63.717 63.200 0.058 0.000 1.176 90 S HN 0.302 nan 8.310 nan 0.000 0.520 91 Y N 0.985 121.298 120.300 0.023 0.000 2.326 91 Y HA 0.523 5.070 4.550 -0.004 0.000 0.333 91 Y C 1.637 177.549 175.900 0.021 0.000 1.240 91 Y CA 1.474 59.582 58.100 0.014 0.000 1.365 91 Y CB 0.364 38.824 38.460 0.000 0.000 1.289 91 Y HN 1.384 nan 8.280 nan 0.000 0.548 92 G N 1.715 110.632 108.800 0.195 0.000 2.593 92 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.237 92 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.237 92 G C -1.044 173.906 174.900 0.082 0.000 1.312 92 G CA -0.287 44.883 45.100 0.117 0.000 0.896 92 G HN 0.699 nan 8.290 nan 0.000 0.574 93 D N 0.457 120.901 120.400 0.074 0.000 2.347 93 D HA 0.435 5.072 4.640 -0.005 0.000 0.235 93 D C 1.449 177.796 176.300 0.078 0.000 1.149 93 D CA -0.219 53.819 54.000 0.063 0.000 0.850 93 D CB 1.179 42.013 40.800 0.057 0.000 1.061 93 D HN 0.379 nan 8.370 nan 0.000 0.487 94 E N 2.671 122.910 120.200 0.066 0.000 2.097 94 E HA -0.164 4.183 4.350 -0.005 0.000 0.196 94 E C 1.875 178.538 176.600 0.104 0.000 1.000 94 E CA 1.153 57.598 56.400 0.076 0.000 0.804 94 E CB 0.034 29.757 29.700 0.038 0.000 0.740 94 E HN 0.587 nan 8.360 nan 0.000 0.454 95 L N 0.261 121.538 121.223 0.090 0.000 2.046 95 L HA -0.231 4.106 4.340 -0.005 0.000 0.208 95 L C 2.500 179.465 176.870 0.157 0.000 1.077 95 L CA 1.341 56.259 54.840 0.131 0.000 0.747 95 L CB -0.430 41.683 42.059 0.090 0.000 0.896 95 L HN 0.183 nan 8.230 nan 0.000 0.432 96 Q N -0.191 119.673 119.800 0.106 0.000 2.084 96 Q HA -0.178 4.159 4.340 -0.005 0.000 0.202 96 Q C 2.064 178.119 176.000 0.092 0.000 0.978 96 Q CA 1.394 57.247 55.803 0.083 0.000 0.844 96 Q CB -0.110 28.667 28.738 0.066 0.000 0.898 96 Q HN 0.487 nan 8.270 nan 0.000 0.426 97 N N 0.348 119.126 118.700 0.131 0.000 2.166 97 N HA -0.164 4.573 4.740 -0.005 0.000 0.186 97 N C 1.427 176.972 175.510 0.058 0.000 1.019 97 N CA 0.929 54.087 53.050 0.181 0.000 0.856 97 N CB -0.393 38.242 38.487 0.246 0.000 0.993 97 N HN 0.186 nan 8.380 nan 0.000 0.426 98 F N 2.200 122.100 119.950 -0.083 0.000 2.102 98 F HA -0.101 4.424 4.527 -0.004 0.000 0.298 98 F C 1.977 177.673 175.800 -0.173 0.000 1.105 98 F CA 1.425 59.322 58.000 -0.171 0.000 1.239 98 F CB -0.162 38.769 39.000 -0.115 0.000 0.991 98 F HN -0.092 nan 8.300 nan 0.000 0.474 99 K N -0.205 120.069 120.400 -0.210 0.000 2.097 99 K HA -0.183 4.134 4.320 -0.005 0.000 0.206 99 K C 1.980 178.432 176.600 -0.246 0.000 1.049 99 K CA 1.542 57.664 56.287 -0.275 0.000 0.933 99 K CB -0.605 31.845 32.500 -0.083 0.000 0.717 99 K HN 0.274 nan 8.250 nan 0.000 0.442 100 L N 1.134 122.269 121.223 -0.146 0.000 2.141 100 L HA -0.102 4.235 4.340 -0.005 0.000 0.209 100 L C 2.040 178.781 176.870 -0.215 0.000 1.094 100 L CA 1.502 56.296 54.840 -0.078 0.000 0.763 100 L CB -0.206 41.920 42.059 0.111 0.000 0.908 100 L HN 0.192 nan 8.230 nan 0.000 0.437 101 M N -1.502 117.785 119.600 -0.522 0.000 2.086 101 M HA -0.241 4.236 4.480 -0.005 0.000 0.261 101 M C 2.170 178.229 176.300 -0.401 0.000 1.067 101 M CA 1.857 56.727 55.300 -0.715 0.000 1.116 101 M CB -0.437 31.686 32.600 -0.795 0.000 1.348 101 M HN 0.255 nan 8.290 nan 0.000 0.407 102 L N -0.458 120.483 121.223 -0.471 0.000 2.017 102 L HA -0.247 4.090 4.340 -0.005 0.000 0.208 102 L C 2.683 179.444 176.870 -0.181 0.000 1.073 102 L CA 1.463 56.088 54.840 -0.358 0.000 0.745 102 L CB -0.785 40.988 42.059 -0.478 0.000 0.894 102 L HN 0.425 nan 8.230 nan 0.000 0.432 103 Q N -0.115 119.594 119.800 -0.153 0.000 2.050 103 Q HA -0.207 4.130 4.340 -0.005 0.000 0.202 103 Q C 2.337 178.345 176.000 0.015 0.000 0.980 103 Q CA 2.188 57.958 55.803 -0.054 0.000 0.840 103 Q CB 0.052 28.762 28.738 -0.046 0.000 0.898 103 Q HN 0.447 nan 8.270 nan 0.000 0.424 104 S N 0.657 116.366 115.700 0.014 0.000 2.359 104 S HA -0.208 4.259 4.470 -0.005 0.000 0.224 104 S C 2.004 176.698 174.600 0.157 0.000 1.035 104 S CA 1.154 59.428 58.200 0.123 0.000 1.018 104 S CB -0.484 62.847 63.200 0.219 0.000 0.876 104 S HN 0.585 nan 8.310 nan 0.000 0.448 105 A N 1.101 123.961 122.820 0.067 0.000 1.883 105 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 105 A C 2.142 179.747 177.584 0.035 0.000 1.186 105 A CA 1.967 54.027 52.037 0.038 0.000 0.624 105 A CB -0.762 18.222 19.000 -0.027 0.000 0.822 105 A HN 0.433 nan 8.150 nan 0.000 0.444 106 Q N -1.061 118.752 119.800 0.022 0.000 2.172 106 Q HA -0.158 4.179 4.340 -0.005 0.000 0.200 106 Q C 1.914 177.936 176.000 0.036 0.000 0.964 106 Q CA 1.758 57.570 55.803 0.014 0.000 0.855 106 Q CB -0.500 28.237 28.738 -0.002 0.000 0.918 106 Q HN 0.832 nan 8.270 nan 0.000 0.444 107 H N -0.191 118.878 119.070 -0.002 0.000 2.353 107 H HA -0.076 4.477 4.556 -0.005 0.000 0.300 107 H C 1.772 177.103 175.328 0.004 0.000 1.090 107 H CA 1.784 57.835 56.048 0.006 0.000 1.327 107 H CB 0.044 29.818 29.762 0.021 0.000 1.383 107 H HN 0.345 nan 8.280 nan 0.000 0.508 108 I N 0.638 121.304 120.570 0.160 0.000 2.202 108 I HA -0.216 3.951 4.170 -0.005 0.000 0.242 108 I C 3.022 179.130 176.117 -0.015 0.000 1.091 108 I CA 0.909 62.256 61.300 0.078 0.000 1.368 108 I CB -0.467 37.569 38.000 0.060 0.000 1.058 108 I HN 0.225 nan 8.210 nan 0.000 0.410 109 A N 0.769 123.579 122.820 -0.018 0.000 1.892 109 A HA -0.275 4.042 4.320 -0.005 0.000 0.218 109 A C 1.950 179.499 177.584 -0.058 0.000 1.188 109 A CA 2.293 54.304 52.037 -0.044 0.000 0.631 109 A CB -0.676 18.301 19.000 -0.038 0.000 0.822 109 A HN 0.366 nan 8.150 nan 0.000 0.447 110 D N -0.348 120.004 120.400 -0.080 0.000 2.117 110 D HA -0.117 4.520 4.640 -0.005 0.000 0.197 110 D C 1.952 178.187 176.300 -0.109 0.000 0.987 110 D CA 1.238 55.178 54.000 -0.099 0.000 0.829 110 D CB -0.274 40.437 40.800 -0.148 0.000 0.961 110 D HN 0.465 nan 8.370 nan 0.000 0.460 111 E N 0.341 120.457 120.200 -0.140 0.000 2.072 111 E HA -0.089 4.258 4.350 -0.005 0.000 0.191 111 E C 2.287 178.848 176.600 -0.066 0.000 0.985 111 E CA 0.688 57.023 56.400 -0.108 0.000 0.801 111 E CB -0.078 29.564 29.700 -0.097 0.000 0.750 111 E HN 0.340 nan 8.360 nan 0.000 0.452 112 V N -2.619 117.261 119.914 -0.058 0.000 3.608 112 V HA 0.377 4.494 4.120 -0.005 0.000 0.269 112 V C 1.194 177.268 176.094 -0.033 0.000 1.245 112 V CA 0.707 62.977 62.300 -0.049 0.000 1.138 112 V CB -0.225 31.565 31.823 -0.054 0.000 0.841 112 V HN 0.231 nan 8.190 nan 0.000 0.451 113 G N -0.321 108.464 108.800 -0.024 0.000 2.225 113 G HA2 -0.047 3.910 3.960 -0.005 0.000 0.264 113 G HA3 -0.047 3.910 3.960 -0.005 0.000 0.264 113 G C 0.403 175.293 174.900 -0.018 0.000 1.060 113 G CA 0.342 45.456 45.100 0.023 0.000 0.833 113 G HN 1.336 nan 8.290 nan 0.000 0.498 114 G N -2.115 106.622 108.800 -0.106 0.000 2.971 114 G HA2 0.879 4.836 3.960 -0.005 0.000 0.235 114 G HA3 0.879 4.836 3.960 -0.005 0.000 0.235 114 G C -0.480 174.264 174.900 -0.260 0.000 1.351 114 G CA -0.098 44.850 45.100 -0.253 0.000 1.039 114 G HN 1.390 nan 8.290 nan 0.000 0.563 115 V N -1.112 118.662 119.914 -0.233 0.000 2.925 115 V HA 0.620 4.737 4.120 -0.005 0.000 0.311 115 V C -0.857 175.201 176.094 -0.061 0.000 1.104 115 V CA -0.699 61.524 62.300 -0.128 0.000 0.954 115 V CB 2.157 33.902 31.823 -0.131 0.000 1.022 115 V HN 0.543 nan 8.190 nan 0.000 0.427 116 V N 6.982 126.881 119.914 -0.025 0.000 2.465 116 V HA 0.498 4.615 4.120 -0.005 0.000 0.279 116 V C -0.001 176.104 176.094 0.018 0.000 1.045 116 V CA -0.193 62.104 62.300 -0.005 0.000 0.938 116 V CB 1.083 32.901 31.823 -0.008 0.000 0.986 116 V HN 0.684 nan 8.190 nan 0.000 0.467 117 L N 3.739 124.983 121.223 0.035 0.000 2.333 117 L HA 0.607 4.944 4.340 -0.005 0.000 0.263 117 L C -0.197 176.736 176.870 0.105 0.000 1.014 117 L CA -1.019 53.857 54.840 0.059 0.000 0.820 117 L CB 2.175 44.261 42.059 0.045 0.000 1.352 117 L HN 0.718 nan 8.230 nan 0.000 0.421 118 D N -0.786 119.696 120.400 0.136 0.000 2.440 118 D HA -0.017 4.620 4.640 -0.005 0.000 0.269 118 D C 0.684 177.095 176.300 0.185 0.000 1.249 118 D CA -0.309 53.831 54.000 0.233 0.000 1.055 118 D CB 0.296 41.218 40.800 0.202 0.000 1.104 118 D HN 0.660 nan 8.370 nan 0.000 0.561 119 D N -1.273 119.260 120.400 0.222 0.000 2.218 119 D HA -0.213 4.424 4.640 -0.005 0.000 0.204 119 D C 1.025 177.370 176.300 0.075 0.000 0.976 119 D CA 0.918 55.007 54.000 0.148 0.000 0.853 119 D CB -0.217 40.673 40.800 0.150 0.000 0.939 119 D HN 0.259 nan 8.370 nan 0.000 0.481 120 Q N -0.136 119.695 119.800 0.051 0.000 2.320 120 Q HA 0.108 4.445 4.340 -0.005 0.000 0.201 120 Q C 0.140 176.157 176.000 0.027 0.000 0.910 120 Q CA -0.127 55.691 55.803 0.025 0.000 0.946 120 Q CB 0.268 29.008 28.738 0.002 0.000 1.062 120 Q HN 0.205 nan 8.270 nan 0.000 0.503 121 R N 0.071 120.598 120.500 0.044 0.000 3.656 121 R HA -0.157 4.180 4.340 -0.005 0.000 0.297 121 R C -0.510 175.804 176.300 0.023 0.000 1.166 121 R CA 0.543 56.665 56.100 0.037 0.000 0.799 121 R CB -2.388 27.929 30.300 0.029 0.000 1.285 121 R HN 0.347 nan 8.270 nan 0.000 0.477 122 R N -0.300 120.218 120.500 0.030 0.000 2.732 122 R HA 0.530 4.867 4.340 -0.005 0.000 0.278 122 R C 0.780 177.102 176.300 0.035 0.000 0.976 122 R CA -1.034 55.078 56.100 0.020 0.000 0.963 122 R CB 1.103 31.410 30.300 0.012 0.000 1.150 122 R HN -0.046 nan 8.270 nan 0.000 0.478 123 M N 1.687 121.304 119.600 0.028 0.000 2.252 123 M HA 0.026 4.503 4.480 -0.005 0.000 0.333 123 M C 0.295 176.626 176.300 0.051 0.000 1.111 123 M CA 0.074 55.397 55.300 0.037 0.000 1.140 123 M CB 0.396 33.015 32.600 0.031 0.000 1.538 123 M HN 0.324 nan 8.290 nan 0.000 0.448 124 M N 2.483 122.122 119.600 0.066 0.000 2.250 124 M HA 0.045 4.522 4.480 -0.005 0.000 0.337 124 M C 0.144 176.486 176.300 0.069 0.000 1.161 124 M CA 0.545 55.900 55.300 0.091 0.000 1.088 124 M CB 0.229 32.883 32.600 0.090 0.000 1.639 124 M HN 0.731 nan 8.290 nan 0.000 0.447 125 T N 1.891 116.491 114.554 0.076 0.000 2.906 125 T HA 0.625 4.972 4.350 -0.005 0.000 0.295 125 T C -2.355 172.384 174.700 0.066 0.000 1.075 125 T CA -1.707 60.425 62.100 0.054 0.000 1.005 125 T CB 1.597 70.485 68.868 0.032 0.000 1.136 125 T HN 0.403 nan 8.240 nan 0.000 0.498 126 P HA -0.143 nan 4.420 nan 0.000 0.216 126 P C 1.634 178.968 177.300 0.056 0.000 1.153 126 P CA 1.087 64.222 63.100 0.058 0.000 0.858 126 P CB 0.152 31.876 31.700 0.040 0.000 0.789 127 Q N 0.406 120.227 119.800 0.034 0.000 2.084 127 Q HA -0.196 4.141 4.340 -0.005 0.000 0.202 127 Q C 2.090 178.094 176.000 0.006 0.000 0.978 127 Q CA 1.870 57.682 55.803 0.016 0.000 0.844 127 Q CB -0.768 27.970 28.738 0.000 0.000 0.898 127 Q HN -0.091 nan 8.270 nan 0.000 0.426 128 K N -0.085 120.321 120.400 0.010 0.000 2.057 128 K HA -0.028 4.289 4.320 -0.005 0.000 0.206 128 K C 1.893 178.525 176.600 0.053 0.000 1.050 128 K CA 1.356 57.620 56.287 -0.039 0.000 0.935 128 K CB -0.471 32.020 32.500 -0.015 0.000 0.715 128 K HN 0.363 nan 8.250 nan 0.000 0.439 129 L N 0.201 121.551 121.223 0.212 0.000 2.083 129 L HA -0.159 4.178 4.340 -0.005 0.000 0.209 129 L C 2.555 179.577 176.870 0.254 0.000 1.083 129 L CA 1.405 56.479 54.840 0.391 0.000 0.752 129 L CB -0.357 41.881 42.059 0.298 0.000 0.899 129 L HN 0.179 nan 8.230 nan 0.000 0.433 130 R N -0.062 120.510 120.500 0.121 0.000 2.092 130 R HA -0.157 4.180 4.340 -0.005 0.000 0.231 130 R C 2.175 178.478 176.300 0.006 0.000 1.119 130 R CA 1.265 57.400 56.100 0.060 0.000 0.970 130 R CB -0.202 30.118 30.300 0.034 0.000 0.864 130 R HN 0.446 nan 8.270 nan 0.000 0.440 131 E N -0.325 119.854 120.200 -0.036 0.000 2.077 131 E HA -0.206 4.141 4.350 -0.005 0.000 0.193 131 E C 1.715 178.238 176.600 -0.128 0.000 0.989 131 E CA 1.352 57.688 56.400 -0.108 0.000 0.800 131 E CB -0.106 29.487 29.700 -0.180 0.000 0.746 131 E HN 0.419 nan 8.360 nan 0.000 0.452 132 Y N 1.102 121.313 120.300 -0.148 0.000 2.128 132 Y HA -0.264 4.284 4.550 -0.003 0.000 0.284 132 Y C 2.555 178.184 175.900 -0.450 0.000 1.154 132 Y CA 1.309 59.204 58.100 -0.342 0.000 1.149 132 Y CB -0.011 38.104 38.460 -0.575 0.000 0.976 132 Y HN 0.074 nan 8.280 nan 0.000 0.505 133 Q N -0.182 119.491 119.800 -0.210 0.000 2.124 133 Q HA -0.192 4.145 4.340 -0.005 0.000 0.202 133 Q C 1.533 177.478 176.000 -0.093 0.000 0.977 133 Q CA 1.452 57.148 55.803 -0.178 0.000 0.850 133 Q CB -0.105 28.606 28.738 -0.044 0.000 0.901 133 Q HN 0.493 nan 8.270 nan 0.000 0.429 134 D N 0.476 120.837 120.400 -0.064 0.000 2.144 134 D HA -0.113 4.524 4.640 -0.005 0.000 0.200 134 D C 1.830 178.100 176.300 -0.050 0.000 0.978 134 D CA 0.778 54.751 54.000 -0.046 0.000 0.833 134 D CB 0.023 40.800 40.800 -0.039 0.000 0.961 134 D HN 0.176 nan 8.370 nan 0.000 0.470 135 I N 1.049 121.582 120.570 -0.063 0.000 2.226 135 I HA -0.185 3.982 4.170 -0.005 0.000 0.245 135 I C 2.542 178.631 176.117 -0.047 0.000 1.100 135 I CA 0.716 61.986 61.300 -0.049 0.000 1.374 135 I CB -0.846 37.129 38.000 -0.041 0.000 1.057 135 I HN 0.027 nan 8.210 nan 0.000 0.413 136 I N 0.335 120.860 120.570 -0.075 0.000 2.179 136 I HA -0.316 3.851 4.170 -0.005 0.000 0.242 136 I C 2.859 178.952 176.117 -0.039 0.000 1.088 136 I CA 1.278 62.539 61.300 -0.065 0.000 1.357 136 I CB -0.428 37.507 38.000 -0.108 0.000 1.051 136 I HN 0.214 nan 8.210 nan 0.000 0.409 137 R N 1.036 121.514 120.500 -0.038 0.000 2.081 137 R HA -0.244 4.093 4.340 -0.005 0.000 0.235 137 R C 2.246 178.535 176.300 -0.018 0.000 1.131 137 R CA 1.973 58.060 56.100 -0.022 0.000 0.960 137 R CB -0.225 30.064 30.300 -0.018 0.000 0.856 137 R HN 0.411 nan 8.270 nan 0.000 0.436 138 E N -0.152 120.035 120.200 -0.022 0.000 2.051 138 E HA -0.163 4.184 4.350 -0.005 0.000 0.192 138 E C 1.856 178.447 176.600 -0.015 0.000 0.991 138 E CA 1.594 57.984 56.400 -0.018 0.000 0.799 138 E CB 0.068 29.756 29.700 -0.020 0.000 0.748 138 E HN 0.214 nan 8.360 nan 0.000 0.449 139 V N 1.431 121.335 119.914 -0.016 0.000 2.343 139 V HA -0.243 3.874 4.120 -0.005 0.000 0.247 139 V C 2.427 178.513 176.094 -0.013 0.000 1.051 139 V CA 1.889 64.182 62.300 -0.013 0.000 1.036 139 V CB -0.444 31.372 31.823 -0.011 0.000 0.654 139 V HN 0.247 nan 8.190 nan 0.000 0.451 140 K N -0.263 120.129 120.400 -0.014 0.000 2.026 140 K HA -0.193 4.124 4.320 -0.005 0.000 0.208 140 K C 1.947 178.541 176.600 -0.010 0.000 1.048 140 K CA 1.778 58.058 56.287 -0.012 0.000 0.929 140 K CB -0.335 32.160 32.500 -0.009 0.000 0.713 140 K HN 0.472 nan 8.250 nan 0.000 0.439 141 D N 0.509 120.904 120.400 -0.009 0.000 2.144 141 D HA -0.129 4.508 4.640 -0.005 0.000 0.199 141 D C 1.690 177.985 176.300 -0.008 0.000 0.984 141 D CA 1.093 55.089 54.000 -0.008 0.000 0.834 141 D CB -0.156 40.640 40.800 -0.007 0.000 0.955 141 D HN 0.194 nan 8.370 nan 0.000 0.465 142 A N 0.427 123.241 122.820 -0.009 0.000 2.067 142 A HA -0.139 4.178 4.320 -0.005 0.000 0.219 142 A C 1.680 179.258 177.584 -0.010 0.000 1.158 142 A CA 1.215 53.247 52.037 -0.009 0.000 0.661 142 A CB -0.459 18.536 19.000 -0.009 0.000 0.801 142 A HN 0.174 nan 8.150 nan 0.000 0.452 143 N N -0.879 117.814 118.700 -0.011 0.000 2.236 143 N HA 0.392 5.129 4.740 -0.005 0.000 0.196 143 N C 0.507 176.010 175.510 -0.012 0.000 1.114 143 N CA 0.447 53.489 53.050 -0.013 0.000 0.859 143 N CB 0.310 38.786 38.487 -0.019 0.000 0.982 143 N HN 0.482 nan 8.380 nan 0.000 0.493 144 A N 0.000 122.815 122.820 -0.009 0.000 2.254 144 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 144 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 144 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486