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 3lmu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKXXNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.390 55.300 0.151 0.000 0.988 1 M CB 0.000 32.686 32.600 0.144 0.000 1.302 2 R N 0.938 121.467 120.500 0.047 0.000 2.628 2 R HA 0.914 5.255 4.340 0.001 0.000 0.288 2 R C -1.685 174.570 176.300 -0.075 0.000 0.980 2 R CA -0.906 55.102 56.100 -0.152 0.000 0.891 2 R CB 2.457 32.566 30.300 -0.318 0.000 1.188 2 R HN 1.186 nan 8.270 nan 0.000 0.450 3 V N 3.780 123.613 119.914 -0.136 0.000 2.709 3 V HA 0.497 4.617 4.120 0.001 0.000 0.308 3 V C -1.154 174.964 176.094 0.040 0.000 1.062 3 V CA -0.644 61.658 62.300 0.003 0.000 0.901 3 V CB 2.301 34.146 31.823 0.036 0.000 1.003 3 V HN 0.470 nan 8.190 nan 0.000 0.425 4 V N 7.952 127.973 119.914 0.179 0.000 2.370 4 V HA 0.533 4.653 4.120 0.001 0.000 0.283 4 V C -0.043 176.188 176.094 0.229 0.000 1.023 4 V CA -0.376 62.061 62.300 0.229 0.000 0.857 4 V CB 1.497 33.454 31.823 0.224 0.000 0.985 4 V HN 0.702 nan 8.190 nan 0.000 0.443 5 I N 4.904 125.563 120.570 0.148 0.000 2.354 5 I HA 0.449 4.620 4.170 0.001 0.000 0.292 5 I C -0.336 175.836 176.117 0.093 0.000 0.989 5 I CA -0.496 60.865 61.300 0.101 0.000 1.188 5 I CB 1.620 39.651 38.000 0.051 0.000 1.342 5 I HN 0.457 nan 8.210 nan 0.000 0.457 6 Q N 6.035 125.886 119.800 0.086 0.000 2.333 6 Q HA 0.395 4.736 4.340 0.001 0.000 0.268 6 Q C -0.606 175.400 176.000 0.010 0.000 1.007 6 Q CA -0.726 55.116 55.803 0.065 0.000 0.810 6 Q CB 2.862 31.678 28.738 0.130 0.000 1.264 6 Q HN 0.543 nan 8.270 nan 0.000 0.452 7 R N 1.577 122.047 120.500 -0.050 0.000 2.442 7 R HA 0.366 4.707 4.340 0.001 0.000 0.291 7 R C -0.196 176.101 176.300 -0.005 0.000 1.069 7 R CA -0.089 55.946 56.100 -0.107 0.000 1.022 7 R CB 0.454 30.569 30.300 -0.309 0.000 0.976 7 R HN 0.471 nan 8.270 nan 0.000 0.443 8 V N 1.369 121.325 119.914 0.069 0.000 3.007 8 V HA 0.409 4.529 4.120 0.001 0.000 0.311 8 V C 0.197 176.322 176.094 0.051 0.000 1.120 8 V CA -0.947 61.383 62.300 0.051 0.000 0.980 8 V CB 2.368 34.208 31.823 0.027 0.000 1.033 8 V HN 0.711 nan 8.190 nan 0.000 0.429 9 K N 1.743 122.153 120.400 0.017 0.000 2.305 9 K HA 0.430 4.750 4.320 0.001 0.000 0.199 9 K C 0.689 177.257 176.600 -0.053 0.000 1.047 9 K CA 1.185 57.460 56.287 -0.020 0.000 0.976 9 K CB 0.475 32.972 32.500 -0.006 0.000 0.765 9 K HN 1.237 nan 8.250 nan 0.000 0.474 10 G N -0.619 108.162 108.800 -0.032 0.000 2.356 10 G HA2 0.552 4.512 3.960 0.001 0.000 0.294 10 G HA3 0.552 4.512 3.960 0.001 0.000 0.294 10 G C -1.889 172.997 174.900 -0.023 0.000 1.423 10 G CA -0.187 44.890 45.100 -0.038 0.000 0.806 10 G HN 0.169 nan 8.290 nan 0.000 0.527 11 A N -0.456 122.348 122.820 -0.027 0.000 2.605 11 A HA 0.759 5.080 4.320 0.001 0.000 0.294 11 A C -1.429 176.141 177.584 -0.024 0.000 1.062 11 A CA -0.574 51.450 52.037 -0.022 0.000 0.682 11 A CB 1.257 20.239 19.000 -0.031 0.000 1.278 11 A HN 1.067 nan 8.150 nan 0.000 0.410 12 I N 2.104 122.664 120.570 -0.016 0.000 2.439 12 I HA 0.355 4.525 4.170 0.001 0.000 0.283 12 I C -0.852 175.257 176.117 -0.013 0.000 1.023 12 I CA -0.317 60.975 61.300 -0.013 0.000 1.100 12 I CB 1.414 39.411 38.000 -0.005 0.000 1.238 12 I HN 0.638 nan 8.210 nan 0.000 0.445 13 L N 6.808 128.020 121.223 -0.019 0.000 2.289 13 L HA 0.518 4.858 4.340 0.001 0.000 0.285 13 L C -0.146 176.720 176.870 -0.007 0.000 1.049 13 L CA 0.369 55.197 54.840 -0.021 0.000 0.804 13 L CB 1.061 43.101 42.059 -0.031 0.000 1.195 13 L HN 0.715 nan 8.230 nan 0.000 0.428 14 S N 3.613 119.311 115.700 -0.004 0.000 2.618 14 S HA 0.857 5.327 4.470 0.001 0.000 0.277 14 S C -0.796 173.822 174.600 0.030 0.000 1.138 14 S CA -0.689 57.521 58.200 0.018 0.000 0.844 14 S CB 1.912 65.129 63.200 0.028 0.000 1.127 14 S HN 0.567 nan 8.310 nan 0.000 0.474 15 V N -1.619 118.332 119.914 0.060 0.000 3.156 15 V HA 0.709 4.830 4.120 0.001 0.000 0.310 15 V C -0.626 175.538 176.094 0.117 0.000 1.234 15 V CA -1.488 60.874 62.300 0.104 0.000 1.065 15 V CB 1.221 33.094 31.823 0.083 0.000 1.088 15 V HN 0.958 nan 8.190 nan 0.000 0.451 27 L N 1.749 122.992 121.223 0.034 0.000 2.431 27 L HA 0.551 4.891 4.340 0.001 0.000 0.266 27 L C -0.920 175.973 176.870 0.038 0.000 0.978 27 L CA -0.776 54.091 54.840 0.046 0.000 0.822 27 L CB 2.185 44.276 42.059 0.054 0.000 1.310 27 L HN 0.063 nan 8.230 nan 0.000 0.409 28 E N 3.897 124.122 120.200 0.042 0.000 2.113 28 E HA 0.409 4.760 4.350 0.001 0.000 0.273 28 E C -0.885 175.733 176.600 0.030 0.000 0.924 28 E CA -0.597 55.823 56.400 0.033 0.000 0.764 28 E CB 1.271 30.991 29.700 0.035 0.000 1.104 28 E HN 0.450 nan 8.360 nan 0.000 0.406 29 I N 6.887 127.470 120.570 0.022 0.000 2.496 29 I HA 0.066 4.237 4.170 0.001 0.000 0.285 29 I C 1.180 177.306 176.117 0.016 0.000 1.080 29 I CA 0.238 61.548 61.300 0.016 0.000 1.404 29 I CB 0.747 38.754 38.000 0.011 0.000 1.403 29 I HN 0.735 nan 8.210 nan 0.000 0.539 30 I N 1.750 122.328 120.570 0.014 0.000 4.526 30 I HA 0.334 4.504 4.170 0.001 0.000 0.330 30 I C 0.245 176.368 176.117 0.010 0.000 1.323 30 I CA 0.099 61.409 61.300 0.016 0.000 1.218 30 I CB 1.037 39.051 38.000 0.024 0.000 1.233 30 I HN 0.469 nan 8.210 nan 0.000 0.430 31 S N 1.002 116.703 115.700 0.002 0.000 2.582 31 S HA 0.419 4.890 4.470 0.001 0.000 0.287 31 S C -1.419 173.172 174.600 -0.015 0.000 1.146 31 S CA -0.387 57.809 58.200 -0.006 0.000 0.941 31 S CB 1.401 64.598 63.200 -0.006 0.000 1.115 31 S HN 0.515 nan 8.310 nan 0.000 0.458 32 E N 4.331 124.519 120.200 -0.019 0.000 2.343 32 E HA 0.710 5.061 4.350 0.001 0.000 0.278 32 E C -1.262 175.320 176.600 -0.030 0.000 0.910 32 E CA -0.900 55.486 56.400 -0.023 0.000 0.757 32 E CB 1.506 31.196 29.700 -0.017 0.000 1.218 32 E HN 0.758 nan 8.360 nan 0.000 0.435 33 I N 0.391 120.940 120.570 -0.036 0.000 2.865 33 I HA 0.562 4.732 4.170 0.001 0.000 0.302 33 I C -0.086 175.999 176.117 -0.053 0.000 1.140 33 I CA -0.978 60.297 61.300 -0.043 0.000 1.021 33 I CB 2.063 40.037 38.000 -0.043 0.000 1.233 33 I HN 0.376 nan 8.210 nan 0.000 0.427 34 K N 3.011 123.369 120.400 -0.071 0.000 3.290 34 K HA 0.320 4.641 4.320 0.001 0.000 0.271 34 K C -0.226 176.270 176.600 -0.173 0.000 1.071 34 K CA -0.585 55.640 56.287 -0.103 0.000 1.609 34 K CB -0.403 32.036 32.500 -0.101 0.000 2.191 34 K HN 0.614 nan 8.250 nan 0.000 0.698 35 N N 0.004 118.500 118.700 -0.340 0.000 2.441 35 N HA 0.308 5.049 4.740 0.001 0.000 0.251 35 N C 0.353 175.541 175.510 -0.536 0.000 1.242 35 N CA 0.995 53.693 53.050 -0.586 0.000 0.898 35 N CB 0.630 38.349 38.487 -1.280 0.000 1.100 35 N HN 0.725 nan 8.380 nan 0.000 0.443 36 G N -0.612 108.107 108.800 -0.134 0.000 2.332 36 G HA2 0.146 4.107 3.960 0.001 0.000 0.265 36 G HA3 0.146 4.107 3.960 0.001 0.000 0.265 36 G C -1.820 173.311 174.900 0.385 0.000 1.329 36 G CA -0.921 44.321 45.100 0.238 0.000 0.949 36 G HN 0.397 nan 8.290 nan 0.000 0.476 37 L N 0.497 121.889 121.223 0.282 0.000 2.330 37 L HA 0.762 5.103 4.340 0.001 0.000 0.271 37 L C -0.193 176.691 176.870 0.023 0.000 1.013 37 L CA -0.972 53.959 54.840 0.151 0.000 0.816 37 L CB 2.132 44.284 42.059 0.154 0.000 1.287 37 L HN 0.601 nan 8.230 nan 0.000 0.435 38 I N 1.346 121.895 120.570 -0.035 0.000 2.389 38 I HA 0.376 4.547 4.170 0.001 0.000 0.288 38 I C -1.130 174.862 176.117 -0.208 0.000 0.999 38 I CA -0.275 60.924 61.300 -0.169 0.000 1.129 38 I CB 1.148 39.011 38.000 -0.227 0.000 1.288 38 I HN 0.620 nan 8.210 nan 0.000 0.444 39 C N 7.483 126.628 119.300 -0.258 0.000 2.293 39 C HA 0.437 4.897 4.460 0.001 0.000 0.323 39 C C -0.290 174.577 174.990 -0.206 0.000 1.240 39 C CA -0.647 58.286 59.018 -0.142 0.000 1.497 39 C CB -0.244 27.460 27.740 -0.059 0.000 2.171 39 C HN 0.533 nan 8.230 nan 0.000 0.465 40 F N 3.815 123.784 119.950 0.033 0.000 2.413 40 F HA 0.397 4.924 4.527 0.001 0.000 0.359 40 F C 0.273 176.109 175.800 0.060 0.000 1.122 40 F CA -0.408 57.612 58.000 0.033 0.000 1.160 40 F CB 0.401 39.403 39.000 0.004 0.000 1.146 40 F HN 0.329 nan 8.300 nan 0.000 0.514 41 L N 3.939 125.308 121.223 0.243 0.000 2.272 41 L HA 0.666 5.006 4.340 0.001 0.000 0.289 41 L C 0.103 177.132 176.870 0.265 0.000 1.032 41 L CA -0.471 54.521 54.840 0.253 0.000 0.810 41 L CB 1.069 43.327 42.059 0.332 0.000 1.205 41 L HN 0.567 nan 8.230 nan 0.000 0.422 42 G N 5.440 114.371 108.800 0.218 0.000 2.415 42 G HA2 0.584 4.545 3.960 0.001 0.000 0.317 42 G HA3 0.584 4.545 3.960 0.001 0.000 0.317 42 G C -0.477 174.771 174.900 0.580 0.000 1.152 42 G CA -0.062 45.205 45.100 0.277 0.000 0.956 42 G HN 0.866 nan 8.290 nan 0.000 0.458 43 I N 2.909 123.861 120.570 0.636 0.000 2.337 43 I HA 0.521 4.692 4.170 0.001 0.000 0.291 43 I C 0.355 176.743 176.117 0.453 0.000 1.046 43 I CA -1.165 60.475 61.300 0.566 0.000 1.324 43 I CB 0.279 38.583 38.000 0.508 0.000 1.409 43 I HN 0.781 nan 8.210 nan 0.000 0.494 44 H N 5.311 124.508 119.070 0.212 0.000 2.562 44 H HA 0.491 5.048 4.556 0.001 0.000 0.352 44 H C 1.356 176.576 175.328 -0.180 0.000 1.125 44 H CA 0.588 56.466 56.048 -0.282 0.000 1.379 44 H CB 1.673 31.436 29.762 0.002 0.000 1.464 44 H HN 0.837 nan 8.280 nan 0.000 0.563 45 K N 3.573 123.759 120.400 -0.357 0.000 2.032 45 K HA -0.200 4.120 4.320 0.001 0.000 0.209 45 K C 1.415 178.061 176.600 0.075 0.000 1.048 45 K CA 2.014 58.226 56.287 -0.124 0.000 0.927 45 K CB -0.961 31.409 32.500 -0.216 0.000 0.712 45 K HN 0.823 nan 8.250 nan 0.000 0.441 46 N N 1.018 119.938 118.700 0.365 0.000 2.375 46 N HA 0.087 4.828 4.740 0.001 0.000 0.220 46 N C -0.862 174.693 175.510 0.076 0.000 1.170 46 N CA -0.268 52.855 53.050 0.120 0.000 0.833 46 N CB 0.318 38.804 38.487 -0.002 0.000 1.069 46 N HN 0.385 nan 8.380 nan 0.000 0.479 47 D N 0.687 121.124 120.400 0.061 0.000 2.350 47 D HA 0.043 4.683 4.640 0.001 0.000 0.249 47 D C 0.602 176.896 176.300 -0.009 0.000 1.119 47 D CA 0.230 54.243 54.000 0.022 0.000 0.886 47 D CB 0.958 41.700 40.800 -0.097 0.000 1.195 47 D HN 0.178 nan 8.370 nan 0.000 0.437 48 T N -0.127 114.513 114.554 0.143 0.000 2.936 48 T HA 0.127 4.478 4.350 0.001 0.000 0.282 48 T C 1.000 175.982 174.700 0.469 0.000 1.003 48 T CA -0.885 61.363 62.100 0.245 0.000 1.005 48 T CB 0.917 69.889 68.868 0.173 0.000 1.097 48 T HN 0.562 nan 8.240 nan 0.000 0.532 49 W N 1.176 122.659 121.300 0.304 0.000 2.595 49 W HA 0.022 4.683 4.660 0.001 0.000 0.257 49 W C 1.870 178.472 176.519 0.140 0.000 1.267 49 W CA 1.266 58.763 57.345 0.253 0.000 1.300 49 W CB -0.420 29.125 29.460 0.142 0.000 1.120 49 W HN 1.033 nan 8.180 nan 0.000 0.618 50 E N 0.837 121.104 120.200 0.112 0.000 2.107 50 E HA -0.220 4.130 4.350 0.001 0.000 0.191 50 E C 1.416 177.978 176.600 -0.064 0.000 0.982 50 E CA 1.656 58.047 56.400 -0.017 0.000 0.809 50 E CB -0.946 28.784 29.700 0.050 0.000 0.756 50 E HN 0.257 nan 8.360 nan 0.000 0.459 51 D N 0.246 120.653 120.400 0.011 0.000 2.104 51 D HA -0.102 4.538 4.640 0.001 0.000 0.194 51 D C 2.345 178.624 176.300 -0.036 0.000 0.994 51 D CA 1.811 55.817 54.000 0.009 0.000 0.830 51 D CB -0.441 40.402 40.800 0.071 0.000 0.959 51 D HN 0.470 nan 8.370 nan 0.000 0.452 52 A N 1.200 123.947 122.820 -0.122 0.000 1.883 52 A HA -0.170 4.150 4.320 0.001 0.000 0.217 52 A C 2.489 179.731 177.584 -0.570 0.000 1.186 52 A CA 1.080 52.870 52.037 -0.411 0.000 0.624 52 A CB -0.925 17.507 19.000 -0.947 0.000 0.822 52 A HN 0.203 nan 8.150 nan 0.000 0.444 53 L N -2.275 118.527 121.223 -0.702 0.000 2.012 53 L HA -0.244 4.096 4.340 0.001 0.000 0.210 53 L C 2.616 179.318 176.870 -0.280 0.000 1.073 53 L CA 2.099 56.618 54.840 -0.534 0.000 0.748 53 L CB -0.685 41.122 42.059 -0.420 0.000 0.891 53 L HN 0.607 nan 8.230 nan 0.000 0.431 54 Y N 0.647 120.788 120.300 -0.266 0.000 2.097 54 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 54 Y C 2.530 178.329 175.900 -0.168 0.000 1.152 54 Y CA 1.534 59.527 58.100 -0.179 0.000 1.136 54 Y CB -0.040 38.338 38.460 -0.136 0.000 0.975 54 Y HN -0.026 nan 8.280 nan 0.000 0.498 55 I N 0.603 121.139 120.570 -0.057 0.000 2.091 55 I HA -0.368 3.802 4.170 0.001 0.000 0.239 55 I C 2.453 178.452 176.117 -0.196 0.000 1.061 55 I CA 1.988 63.233 61.300 -0.091 0.000 1.317 55 I CB -1.561 36.442 38.000 0.005 0.000 1.031 55 I HN 0.323 nan 8.210 nan 0.000 0.401 56 I N 0.365 120.709 120.570 -0.376 0.000 2.194 56 I HA -0.343 3.827 4.170 0.001 0.000 0.246 56 I C 2.823 178.713 176.117 -0.377 0.000 1.093 56 I CA 1.660 62.561 61.300 -0.665 0.000 1.355 56 I CB -0.632 36.795 38.000 -0.954 0.000 1.046 56 I HN 0.247 nan 8.210 nan 0.000 0.413 57 R N 1.174 121.472 120.500 -0.337 0.000 2.081 57 R HA -0.171 4.169 4.340 0.001 0.000 0.235 57 R C 2.271 178.423 176.300 -0.246 0.000 1.131 57 R CA 1.343 57.279 56.100 -0.274 0.000 0.960 57 R CB 0.049 30.175 30.300 -0.291 0.000 0.856 57 R HN 0.150 nan 8.270 nan 0.000 0.436 58 K N 0.300 120.516 120.400 -0.307 0.000 2.021 58 K HA -0.041 4.279 4.320 0.001 0.000 0.205 58 K C 2.174 178.725 176.600 -0.082 0.000 1.047 58 K CA 1.319 57.460 56.287 -0.244 0.000 0.943 58 K CB -0.793 31.505 32.500 -0.336 0.000 0.725 58 K HN 0.265 nan 8.250 nan 0.000 0.439 59 C N 1.278 120.579 119.300 0.001 0.000 2.403 59 C HA -0.060 4.400 4.460 0.001 0.000 0.279 59 C C 2.654 177.720 174.990 0.126 0.000 1.269 59 C CA 0.560 59.648 59.018 0.117 0.000 1.774 59 C CB -0.934 26.971 27.740 0.275 0.000 1.993 59 C HN 0.344 nan 8.230 nan 0.000 0.496 60 L N 0.238 121.505 121.223 0.074 0.000 2.477 60 L HA 0.061 4.402 4.340 0.001 0.000 0.220 60 L C 1.813 178.653 176.870 -0.050 0.000 1.106 60 L CA 0.980 55.827 54.840 0.011 0.000 0.851 60 L CB -0.331 41.715 42.059 -0.022 0.000 0.994 60 L HN 0.514 nan 8.230 nan 0.000 0.462 61 N N -0.912 117.764 118.700 -0.040 0.000 2.297 61 N HA 0.171 4.911 4.740 0.001 0.000 0.208 61 N C 0.405 175.914 175.510 -0.001 0.000 1.176 61 N CA -0.149 52.876 53.050 -0.041 0.000 0.882 61 N CB 1.086 39.528 38.487 -0.074 0.000 1.134 61 N HN 0.123 nan 8.380 nan 0.000 0.489 62 L N 2.578 123.803 121.223 0.003 0.000 2.601 62 L HA 0.000 4.341 4.340 0.001 0.000 0.277 62 L C 0.469 177.409 176.870 0.117 0.000 1.219 62 L CA 0.380 55.238 54.840 0.029 0.000 0.915 62 L CB 0.089 42.150 42.059 0.003 0.000 1.160 62 L HN -0.163 nan 8.230 nan 0.000 0.494 63 R N 4.635 125.220 120.500 0.140 0.000 2.325 63 R HA 0.187 4.528 4.340 0.001 0.000 0.323 63 R C 0.469 176.966 176.300 0.329 0.000 1.177 63 R CA 0.012 56.252 56.100 0.233 0.000 1.018 63 R CB 0.225 30.642 30.300 0.195 0.000 1.070 63 R HN 0.602 nan 8.270 nan 0.000 0.495 64 L N 1.514 122.895 121.223 0.263 0.000 2.693 64 L HA 0.283 4.623 4.340 0.001 0.000 0.235 64 L C 0.043 176.747 176.870 -0.277 0.000 1.127 64 L CA -0.184 54.694 54.840 0.062 0.000 0.914 64 L CB 0.279 42.158 42.059 -0.299 0.000 1.193 64 L HN 0.442 nan 8.230 nan 0.000 0.502 65 W N 0.433 121.750 121.300 0.028 0.000 2.689 65 W HA 0.357 5.017 4.660 0.000 0.000 0.340 65 W C -0.324 176.120 176.519 -0.124 0.000 1.060 65 W CA -0.859 56.449 57.345 -0.062 0.000 1.218 65 W CB 1.463 30.932 29.460 0.015 0.000 1.410 65 W HN -0.086 nan 8.180 nan 0.000 0.528 66 N N 1.865 120.588 118.700 0.039 0.000 2.493 66 N HA 0.090 4.830 4.740 0.001 0.000 0.275 66 N C -0.157 175.363 175.510 0.017 0.000 1.186 66 N CA -0.148 52.872 53.050 -0.050 0.000 0.978 66 N CB 0.559 38.967 38.487 -0.132 0.000 1.184 66 N HN 0.226 nan 8.380 nan 0.000 0.487 67 N N 1.421 120.118 118.700 -0.004 0.000 3.114 67 N HA 0.009 4.749 4.740 0.001 0.000 0.289 67 N C -1.103 174.402 175.510 -0.008 0.000 1.519 67 N CA -0.300 52.751 53.050 0.000 0.000 1.026 67 N CB -0.241 38.249 38.487 0.004 0.000 1.306 67 N HN 0.402 nan 8.380 nan 0.000 0.495 68 D N 2.015 122.409 120.400 -0.010 0.000 7.011 68 D HA -0.283 4.358 4.640 0.001 0.000 0.125 68 D C 1.188 177.477 176.300 -0.018 0.000 1.093 68 D CA 1.746 55.736 54.000 -0.016 0.000 0.765 68 D CB 0.003 40.798 40.800 -0.008 0.000 1.507 68 D HN 0.855 nan 8.370 nan 0.000 0.865 69 N N -0.187 118.496 118.700 -0.029 0.000 1.582 69 N HA -0.289 4.451 4.740 0.001 0.000 0.210 69 N C 0.016 175.512 175.510 -0.023 0.000 1.203 69 N CA 2.105 55.142 53.050 -0.023 0.000 4.256 69 N CB -1.327 37.155 38.487 -0.008 0.000 0.664 69 N HN 0.550 nan 8.380 nan 0.000 0.261 70 K N 1.468 121.860 120.400 -0.013 0.000 2.095 70 K HA 0.408 4.729 4.320 0.001 0.000 0.258 70 K C 0.518 177.096 176.600 -0.035 0.000 1.120 70 K CA 0.554 56.841 56.287 0.001 0.000 1.026 70 K CB -1.223 31.288 32.500 0.018 0.000 1.256 70 K HN 0.794 nan 8.250 nan 0.000 0.360 71 T N -1.426 113.079 114.554 -0.082 0.000 2.869 71 T HA 0.402 4.753 4.350 0.001 0.000 0.295 71 T C 0.069 174.638 174.700 -0.219 0.000 0.987 71 T CA -0.119 61.788 62.100 -0.321 0.000 1.109 71 T CB -0.429 68.158 68.868 -0.470 0.000 0.932 71 T HN 1.016 nan 8.240 nan 0.000 0.518 72 W N 1.133 122.448 121.300 0.025 0.000 4.754 72 W HA -0.150 4.510 4.660 0.001 0.000 0.389 72 W C 0.326 176.867 176.519 0.037 0.000 1.497 72 W CA 0.433 57.790 57.345 0.019 0.000 0.851 72 W CB -2.154 27.307 29.460 0.001 0.000 2.661 72 W HN 0.912 nan 8.180 nan 0.000 1.339 73 D N -0.181 120.328 120.400 0.181 0.000 2.716 73 D HA 0.078 4.719 4.640 0.001 0.000 0.273 73 D C 0.441 176.815 176.300 0.124 0.000 1.024 73 D CA 0.972 55.050 54.000 0.131 0.000 0.944 73 D CB 0.595 41.438 40.800 0.073 0.000 1.186 73 D HN -0.169 nan 8.370 nan 0.000 0.485 74 K N 0.848 121.338 120.400 0.151 0.000 2.235 74 K HA 0.455 4.776 4.320 0.001 0.000 0.266 74 K C -0.232 176.525 176.600 0.261 0.000 0.980 74 K CA -0.911 55.452 56.287 0.126 0.000 0.849 74 K CB 1.057 33.578 32.500 0.035 0.000 1.098 74 K HN 0.409 nan 8.250 nan 0.000 0.445 75 N N 0.521 119.329 118.700 0.180 0.000 2.405 75 N HA 0.102 4.843 4.740 0.001 0.000 0.269 75 N C 1.151 176.761 175.510 0.166 0.000 1.249 75 N CA -0.526 52.684 53.050 0.266 0.000 0.974 75 N CB 0.082 38.641 38.487 0.120 0.000 1.204 75 N HN 0.187 nan 8.380 nan 0.000 0.565 76 V N 0.357 120.430 119.914 0.265 0.000 2.287 76 V HA -0.245 3.875 4.120 0.001 0.000 0.248 76 V C 2.087 178.055 176.094 -0.211 0.000 1.053 76 V CA 1.989 64.311 62.300 0.037 0.000 1.027 76 V CB -0.735 31.254 31.823 0.277 0.000 0.646 76 V HN 0.709 nan 8.190 nan 0.000 0.447 77 K N -0.410 119.823 120.400 -0.279 0.000 2.063 77 K HA -0.208 4.112 4.320 0.001 0.000 0.208 77 K C 1.869 178.340 176.600 -0.215 0.000 1.048 77 K CA 1.845 57.911 56.287 -0.368 0.000 0.928 77 K CB -0.493 31.712 32.500 -0.492 0.000 0.713 77 K HN 0.483 nan 8.250 nan 0.000 0.442 78 D N 0.960 121.241 120.400 -0.199 0.000 2.172 78 D HA -0.171 4.470 4.640 0.001 0.000 0.196 78 D C 1.507 177.641 176.300 -0.275 0.000 0.999 78 D CA 1.217 55.109 54.000 -0.180 0.000 0.856 78 D CB -0.051 40.671 40.800 -0.132 0.000 0.934 78 D HN 0.166 nan 8.370 nan 0.000 0.453 79 L N -0.155 120.778 121.223 -0.483 0.000 2.607 79 L HA 0.148 4.489 4.340 0.001 0.000 0.228 79 L C 0.306 176.768 176.870 -0.681 0.000 1.123 79 L CA -0.096 54.273 54.840 -0.785 0.000 0.890 79 L CB -0.139 41.001 42.059 -1.532 0.000 1.103 79 L HN 0.018 nan 8.230 nan 0.000 0.468 80 N N 0.424 118.942 118.700 -0.304 0.000 2.714 80 N HA -0.231 4.509 4.740 0.001 0.000 0.253 80 N C -0.858 174.713 175.510 0.101 0.000 1.024 80 N CA 0.430 53.465 53.050 -0.024 0.000 0.726 80 N CB -0.435 38.041 38.487 -0.018 0.000 0.908 80 N HN 0.183 nan 8.380 nan 0.000 0.542 81 Y N 0.603 120.896 120.300 -0.012 0.000 2.545 81 Y HA 0.431 4.981 4.550 0.001 0.000 0.324 81 Y C 1.050 177.009 175.900 0.097 0.000 1.220 81 Y CA -0.845 57.223 58.100 -0.053 0.000 1.290 81 Y CB 0.746 39.052 38.460 -0.257 0.000 1.355 81 Y HN 0.052 nan 8.280 nan 0.000 0.516 82 E N 0.288 120.613 120.200 0.209 0.000 2.232 82 E HA 0.587 4.938 4.350 0.001 0.000 0.265 82 E C -1.492 175.194 176.600 0.143 0.000 1.001 82 E CA -0.668 55.812 56.400 0.133 0.000 0.870 82 E CB 1.303 31.017 29.700 0.024 0.000 1.175 82 E HN 0.227 nan 8.360 nan 0.000 0.407 83 L N 1.526 122.798 121.223 0.082 0.000 2.362 83 L HA 0.442 4.783 4.340 0.001 0.000 0.271 83 L C -1.286 175.528 176.870 -0.094 0.000 1.002 83 L CA -0.746 54.092 54.840 -0.003 0.000 0.818 83 L CB 1.285 43.307 42.059 -0.060 0.000 1.298 83 L HN 0.331 nan 8.230 nan 0.000 0.420 84 L N 4.083 125.233 121.223 -0.122 0.000 2.319 84 L HA 0.627 4.967 4.340 0.001 0.000 0.281 84 L C -1.053 175.696 176.870 -0.202 0.000 1.005 84 L CA -0.216 54.536 54.840 -0.147 0.000 0.828 84 L CB 0.934 42.915 42.059 -0.129 0.000 1.227 84 L HN 0.294 nan 8.230 nan 0.000 0.415 85 I N 6.351 126.813 120.570 -0.181 0.000 2.336 85 I HA 0.448 4.619 4.170 0.001 0.000 0.292 85 I C -0.338 175.794 176.117 0.025 0.000 0.991 85 I CA -0.638 60.582 61.300 -0.133 0.000 1.227 85 I CB 1.481 39.363 38.000 -0.197 0.000 1.366 85 I HN 0.269 nan 8.210 nan 0.000 0.466 86 V N 4.820 124.725 119.914 -0.015 0.000 2.525 86 V HA 0.241 4.361 4.120 0.001 0.000 0.299 86 V C 0.344 176.474 176.094 0.058 0.000 1.034 86 V CA -0.661 61.632 62.300 -0.013 0.000 0.863 86 V CB 2.055 33.779 31.823 -0.165 0.000 0.999 86 V HN 0.873 nan 8.190 nan 0.000 0.423 87 S N 3.886 119.534 115.700 -0.087 0.000 2.537 87 S HA 0.293 4.763 4.470 0.001 0.000 0.286 87 S C -0.311 174.259 174.600 -0.049 0.000 1.299 87 S CA 0.111 58.225 58.200 -0.144 0.000 1.067 87 S CB 0.443 63.215 63.200 -0.713 0.000 0.864 87 S HN 0.763 nan 8.310 nan 0.000 0.494 88 Q N 4.411 124.269 119.800 0.098 0.000 2.650 88 Q HA 0.314 4.654 4.340 0.001 0.000 0.239 88 Q C -0.186 175.879 176.000 0.109 0.000 0.893 88 Q CA -0.537 55.316 55.803 0.084 0.000 0.755 88 Q CB 0.232 29.057 28.738 0.146 0.000 1.349 88 Q HN 0.744 nan 8.270 nan 0.000 0.461 89 F N 0.717 120.725 119.950 0.096 0.000 2.558 89 F HA 0.153 4.681 4.527 0.001 0.000 0.298 89 F C 1.445 177.437 175.800 0.320 0.000 1.119 89 F CA 0.841 58.978 58.000 0.228 0.000 1.451 89 F CB -0.345 38.760 39.000 0.174 0.000 1.091 89 F HN 0.435 nan 8.300 nan 0.000 0.563 90 T N -1.051 113.143 114.554 -0.600 0.000 3.025 90 T HA -0.067 4.283 4.350 0.001 0.000 0.270 90 T C 1.735 176.370 174.700 -0.108 0.000 1.126 90 T CA 1.015 62.942 62.100 -0.289 0.000 1.105 90 T CB -0.864 67.793 68.868 -0.351 0.000 0.884 90 T HN 0.513 nan 8.240 nan 0.000 0.522 91 L N -0.866 120.285 121.223 -0.121 0.000 2.191 91 L HA 0.097 4.437 4.340 0.001 0.000 0.212 91 L C 1.149 177.875 176.870 -0.241 0.000 1.103 91 L CA 0.978 55.693 54.840 -0.208 0.000 0.769 91 L CB -0.435 41.455 42.059 -0.281 0.000 0.908 91 L HN 0.252 nan 8.230 nan 0.000 0.438 92 F N 0.148 120.162 119.950 0.107 0.000 2.798 92 F HA 0.261 4.788 4.527 0.001 0.000 0.291 92 F C 1.357 177.137 175.800 -0.033 0.000 1.174 92 F CA -0.787 57.272 58.000 0.099 0.000 1.392 92 F CB -0.449 38.648 39.000 0.162 0.000 0.966 92 F HN -0.171 nan 8.300 nan 0.000 0.509 93 G N 0.784 109.535 108.800 -0.082 0.000 2.349 93 G HA2 0.012 3.972 3.960 0.001 0.000 0.281 93 G HA3 0.012 3.972 3.960 0.001 0.000 0.281 93 G C -0.140 174.615 174.900 -0.243 0.000 1.182 93 G CA -0.466 44.375 45.100 -0.432 0.000 0.899 93 G HN 0.119 nan 8.290 nan 0.000 0.455 94 N N 1.690 120.246 118.700 -0.241 0.000 2.420 94 N HA 0.100 4.841 4.740 0.001 0.000 0.262 94 N C 0.935 176.363 175.510 -0.137 0.000 1.144 94 N CA -0.027 52.948 53.050 -0.124 0.000 0.952 94 N CB 0.965 39.409 38.487 -0.072 0.000 1.081 94 N HN 0.440 nan 8.380 nan 0.000 0.480 95 T N -0.009 114.485 114.554 -0.099 0.000 3.228 95 T HA 0.307 4.658 4.350 0.001 0.000 0.278 95 T C 0.266 174.932 174.700 -0.057 0.000 1.014 95 T CA -0.304 61.742 62.100 -0.089 0.000 0.904 95 T CB 0.273 69.084 68.868 -0.095 0.000 1.110 95 T HN 0.318 nan 8.240 nan 0.000 0.541 100 K N 1.519 121.914 120.400 -0.008 0.000 2.482 100 K HA 0.643 4.963 4.320 0.001 0.000 0.251 100 K C -2.891 173.703 176.600 -0.009 0.000 0.936 100 K CA -1.114 55.178 56.287 0.008 0.000 0.791 100 K CB 0.770 33.287 32.500 0.028 0.000 1.213 100 K HN -0.168 nan 8.250 nan 0.000 0.428 101 P HA 0.283 nan 4.420 nan 0.000 0.270 101 P C -0.955 176.252 177.300 -0.154 0.000 1.221 101 P CA 0.174 63.176 63.100 -0.163 0.000 0.788 101 P CB 0.493 32.105 31.700 -0.146 0.000 0.904 102 D N 0.263 120.431 120.400 -0.386 0.000 2.365 102 D HA 0.208 4.848 4.640 0.001 0.000 0.235 102 D C -1.221 174.964 176.300 -0.192 0.000 1.368 102 D CA -0.343 53.575 54.000 -0.137 0.000 1.001 102 D CB -0.084 40.687 40.800 -0.048 0.000 1.364 102 D HN 0.113 nan 8.370 nan 0.000 0.577 103 F N 1.565 121.591 119.950 0.128 0.000 2.974 103 F HA 0.247 4.774 4.527 0.001 0.000 0.292 103 F C 2.353 178.207 175.800 0.091 0.000 1.209 103 F CA -0.105 58.001 58.000 0.177 0.000 1.366 103 F CB -0.567 38.621 39.000 0.314 0.000 1.033 103 F HN 0.613 nan 8.300 nan 0.000 0.516 104 H N 0.362 119.526 119.070 0.156 0.000 2.353 104 H HA -0.159 4.397 4.556 0.001 0.000 0.298 104 H C 2.246 177.570 175.328 -0.007 0.000 1.103 104 H CA 2.261 58.349 56.048 0.067 0.000 1.293 104 H CB -0.561 29.218 29.762 0.028 0.000 1.372 104 H HN 0.414 nan 8.280 nan 0.000 0.501 105 L N 0.692 121.882 121.223 -0.055 0.000 2.554 105 L HA 0.759 5.100 4.340 0.001 0.000 0.226 105 L C 2.176 178.725 176.870 -0.534 0.000 1.137 105 L CA 0.982 55.631 54.840 -0.319 0.000 0.863 105 L CB -1.783 40.072 42.059 -0.340 0.000 0.985 105 L HN 1.146 nan 8.230 nan 0.000 0.451 106 A N -0.009 122.709 122.820 -0.170 0.000 2.492 106 A HA 0.358 4.678 4.320 0.001 0.000 0.236 106 A C 0.677 178.170 177.584 -0.151 0.000 1.078 106 A CA 0.103 52.090 52.037 -0.084 0.000 0.773 106 A CB -0.113 19.006 19.000 0.199 0.000 1.023 106 A HN 0.627 nan 8.150 nan 0.000 0.504 107 K N 0.777 121.132 120.400 -0.074 0.000 2.201 107 K HA 0.470 4.790 4.320 0.001 0.000 0.278 107 K C 0.488 177.090 176.600 0.003 0.000 1.027 107 K CA 0.359 56.615 56.287 -0.053 0.000 0.909 107 K CB 0.538 33.018 32.500 -0.034 0.000 1.062 107 K HN 0.883 nan 8.250 nan 0.000 0.465 108 E N 4.352 124.543 120.200 -0.016 0.000 2.708 108 E HA -0.040 4.310 4.350 0.001 0.000 0.260 108 E C -2.229 174.385 176.600 0.023 0.000 0.937 108 E CA -0.832 55.563 56.400 -0.009 0.000 0.953 108 E CB -0.727 28.964 29.700 -0.014 0.000 0.915 108 E HN 0.527 nan 8.360 nan 0.000 0.487 109 P HA -0.273 nan 4.420 nan 0.000 0.214 109 P C 0.924 178.228 177.300 0.007 0.000 1.172 109 P CA 1.933 65.075 63.100 0.069 0.000 0.925 109 P CB 0.031 31.750 31.700 0.033 0.000 0.793 110 N N -1.274 117.414 118.700 -0.020 0.000 2.205 110 N HA -0.194 4.546 4.740 0.001 0.000 0.186 110 N C 1.995 177.485 175.510 -0.033 0.000 1.015 110 N CA 1.305 54.326 53.050 -0.048 0.000 0.862 110 N CB -0.267 38.203 38.487 -0.029 0.000 0.986 110 N HN 0.282 nan 8.380 nan 0.000 0.429 111 E N 1.388 121.591 120.200 0.005 0.000 2.051 111 E HA 0.112 4.463 4.350 0.001 0.000 0.189 111 E C 2.069 178.730 176.600 0.101 0.000 0.979 111 E CA 0.885 57.310 56.400 0.041 0.000 0.803 111 E CB -0.944 28.773 29.700 0.029 0.000 0.761 111 E HN 0.415 nan 8.360 nan 0.000 0.451 112 A N 0.722 123.613 122.820 0.119 0.000 1.903 112 A HA -0.081 4.240 4.320 0.001 0.000 0.219 112 A C 2.500 180.232 177.584 0.247 0.000 1.191 112 A CA 2.183 54.374 52.037 0.257 0.000 0.638 112 A CB -0.737 18.462 19.000 0.331 0.000 0.823 112 A HN 0.788 nan 8.150 nan 0.000 0.451 113 L N 0.119 121.246 121.223 -0.160 0.000 2.043 113 L HA -0.185 4.155 4.340 0.001 0.000 0.212 113 L C 2.214 179.047 176.870 -0.063 0.000 1.075 113 L CA 2.131 56.608 54.840 -0.605 0.000 0.752 113 L CB -0.432 41.080 42.059 -0.912 0.000 0.891 113 L HN 0.502 nan 8.230 nan 0.000 0.432 114 I N -1.816 118.776 120.570 0.036 0.000 2.233 114 I HA -0.258 3.913 4.170 0.001 0.000 0.243 114 I C 2.412 178.658 176.117 0.215 0.000 1.093 114 I CA 1.493 62.853 61.300 0.100 0.000 1.380 114 I CB -0.677 37.371 38.000 0.080 0.000 1.067 114 I HN 0.233 nan 8.210 nan 0.000 0.413 115 F N 1.289 121.331 119.950 0.152 0.000 2.087 115 F HA -0.376 4.151 4.527 0.001 0.000 0.299 115 F C 2.695 178.684 175.800 0.316 0.000 1.100 115 F CA 2.028 60.175 58.000 0.244 0.000 1.226 115 F CB -0.437 38.721 39.000 0.264 0.000 0.983 115 F HN 0.019 nan 8.300 nan 0.000 0.479 116 Y N 1.468 121.975 120.300 0.346 0.000 2.070 116 Y HA -0.332 4.218 4.550 0.001 0.000 0.280 116 Y C 2.420 178.437 175.900 0.194 0.000 1.148 116 Y CA 2.284 60.565 58.100 0.302 0.000 1.125 116 Y CB -0.927 37.803 38.460 0.450 0.000 0.975 116 Y HN 0.041 nan 8.280 nan 0.000 0.492 117 N N 0.425 119.257 118.700 0.220 0.000 2.137 117 N HA -0.232 4.509 4.740 0.001 0.000 0.190 117 N C 2.043 177.560 175.510 0.012 0.000 1.017 117 N CA 2.175 55.274 53.050 0.082 0.000 0.859 117 N CB -0.524 38.031 38.487 0.113 0.000 1.002 117 N HN 0.587 nan 8.380 nan 0.000 0.428 118 K N 1.601 122.014 120.400 0.022 0.000 2.026 118 K HA -0.027 4.293 4.320 0.001 0.000 0.208 118 K C 2.163 178.850 176.600 0.145 0.000 1.048 118 K CA 1.178 57.464 56.287 -0.002 0.000 0.929 118 K CB -1.050 31.379 32.500 -0.119 0.000 0.713 118 K HN 0.181 nan 8.250 nan 0.000 0.439 119 I N 0.652 121.283 120.570 0.101 0.000 2.118 119 I HA -0.273 3.898 4.170 0.001 0.000 0.241 119 I C 2.399 178.580 176.117 0.107 0.000 1.070 119 I CA 1.222 62.541 61.300 0.032 0.000 1.327 119 I CB -0.376 37.561 38.000 -0.104 0.000 1.034 119 I HN 0.216 nan 8.210 nan 0.000 0.405 120 I N 0.637 121.208 120.570 0.001 0.000 2.264 120 I HA -0.309 3.862 4.170 0.001 0.000 0.248 120 I C 2.206 178.402 176.117 0.130 0.000 1.111 120 I CA 1.714 63.050 61.300 0.060 0.000 1.382 120 I CB -1.393 36.534 38.000 -0.123 0.000 1.060 120 I HN 0.302 nan 8.210 nan 0.000 0.418 121 D N 0.492 120.942 120.400 0.084 0.000 2.084 121 D HA -0.214 4.427 4.640 0.001 0.000 0.194 121 D C 2.080 178.445 176.300 0.109 0.000 0.990 121 D CA 1.252 55.299 54.000 0.079 0.000 0.826 121 D CB -0.102 40.723 40.800 0.042 0.000 0.971 121 D HN 0.269 nan 8.370 nan 0.000 0.453 122 E N 0.269 120.549 120.200 0.133 0.000 2.070 122 E HA -0.194 4.156 4.350 0.001 0.000 0.197 122 E C 2.004 178.628 176.600 0.040 0.000 1.004 122 E CA 0.961 57.420 56.400 0.098 0.000 0.805 122 E CB -0.599 29.171 29.700 0.115 0.000 0.744 122 E HN 0.183 nan 8.360 nan 0.000 0.451 123 F N 1.220 121.185 119.950 0.025 0.000 2.063 123 F HA -0.272 4.256 4.527 0.001 0.000 0.298 123 F C 2.215 178.060 175.800 0.075 0.000 1.109 123 F CA 2.028 60.050 58.000 0.037 0.000 1.212 123 F CB -0.326 38.681 39.000 0.013 0.000 0.973 123 F HN 0.073 nan 8.300 nan 0.000 0.480 124 K N 0.067 120.612 120.400 0.242 0.000 2.097 124 K HA -0.151 4.169 4.320 0.001 0.000 0.205 124 K C 2.423 179.090 176.600 0.111 0.000 1.050 124 K CA 1.579 57.947 56.287 0.134 0.000 0.938 124 K CB -0.684 31.858 32.500 0.070 0.000 0.718 124 K HN 0.294 nan 8.250 nan 0.000 0.442 125 K N 2.107 122.565 120.400 0.096 0.000 1.991 125 K HA -0.218 4.102 4.320 0.001 0.000 0.212 125 K C 2.040 178.692 176.600 0.086 0.000 1.049 125 K CA 1.804 58.135 56.287 0.072 0.000 0.932 125 K CB -1.115 31.421 32.500 0.059 0.000 0.717 125 K HN 0.305 nan 8.250 nan 0.000 0.441 126 Q N -2.220 117.631 119.800 0.085 0.000 2.135 126 Q HA -0.108 4.233 4.340 0.001 0.000 0.204 126 Q C 1.755 177.854 176.000 0.166 0.000 0.981 126 Q CA 1.715 57.563 55.803 0.076 0.000 0.856 126 Q CB -0.143 28.597 28.738 0.002 0.000 0.902 126 Q HN 0.725 nan 8.270 nan 0.000 0.425 127 Y N -0.034 120.299 120.300 0.055 0.000 2.744 127 Y HA 0.298 4.849 4.550 0.001 0.000 0.150 127 Y C -0.100 175.826 175.900 0.044 0.000 0.892 127 Y CA -0.384 57.751 58.100 0.059 0.000 1.598 127 Y CB 0.172 38.694 38.460 0.103 0.000 1.096 127 Y HN -0.037 nan 8.280 nan 0.000 0.405 128 N N 0.643 119.280 118.700 -0.105 0.000 2.324 128 N HA 0.140 4.880 4.740 0.001 0.000 0.285 128 N C -0.178 175.215 175.510 -0.195 0.000 1.076 128 N CA -0.227 52.689 53.050 -0.224 0.000 0.864 128 N CB 1.174 39.415 38.487 -0.410 0.000 1.632 128 N HN 0.413 nan 8.380 nan 0.000 0.478 129 D N 1.039 121.383 120.400 -0.094 0.000 2.203 129 D HA -0.181 4.459 4.640 0.001 0.000 0.199 129 D C 0.083 176.328 176.300 -0.091 0.000 0.997 129 D CA 1.367 55.330 54.000 -0.063 0.000 0.863 129 D CB 0.332 41.110 40.800 -0.036 0.000 0.928 129 D HN 0.636 nan 8.370 nan 0.000 0.458 130 D N -1.158 119.162 120.400 -0.133 0.000 2.349 130 D HA 0.005 4.645 4.640 0.001 0.000 0.215 130 D C 1.695 177.902 176.300 -0.155 0.000 1.016 130 D CA 0.192 54.120 54.000 -0.119 0.000 0.870 130 D CB 0.282 41.021 40.800 -0.101 0.000 0.917 130 D HN 0.098 nan 8.370 nan 0.000 0.524 131 K N -0.001 120.243 120.400 -0.260 0.000 2.354 131 K HA 0.202 4.523 4.320 0.001 0.000 0.194 131 K C 0.372 176.888 176.600 -0.140 0.000 1.045 131 K CA -0.008 56.111 56.287 -0.281 0.000 1.026 131 K CB 0.614 32.668 32.500 -0.743 0.000 0.866 131 K HN 0.322 nan 8.250 nan 0.000 0.530 132 I N 2.581 123.083 120.570 -0.114 0.000 2.353 132 I HA 0.192 4.363 4.170 0.001 0.000 0.293 132 I C 0.246 176.319 176.117 -0.074 0.000 0.992 132 I CA -0.575 60.674 61.300 -0.085 0.000 1.268 132 I CB 0.853 38.822 38.000 -0.052 0.000 1.387 132 I HN -0.212 nan 8.210 nan 0.000 0.478 133 K N 7.009 127.360 120.400 -0.082 0.000 2.328 133 K HA 0.757 5.077 4.320 0.001 0.000 0.246 133 K C -0.408 176.167 176.600 -0.041 0.000 0.955 133 K CA -0.612 55.645 56.287 -0.051 0.000 0.817 133 K CB 3.172 35.643 32.500 -0.047 0.000 1.208 133 K HN 0.653 nan 8.250 nan 0.000 0.432 134 I N -3.268 117.308 120.570 0.010 0.000 3.466 134 I HA 0.739 4.909 4.170 0.001 0.000 0.311 134 I C 0.208 176.360 176.117 0.060 0.000 1.155 134 I CA -1.141 60.200 61.300 0.069 0.000 0.959 134 I CB 1.869 39.976 38.000 0.178 0.000 1.332 134 I HN 0.521 nan 8.210 nan 0.000 0.483 135 G N 0.446 109.295 108.800 0.083 0.000 2.671 135 G HA2 0.464 4.425 3.960 0.001 0.000 0.275 135 G HA3 0.464 4.425 3.960 0.001 0.000 0.275 135 G C -1.311 173.630 174.900 0.069 0.000 1.368 135 G CA -0.823 44.298 45.100 0.036 0.000 1.044 135 G HN 0.735 nan 8.290 nan 0.000 0.543 136 K N 0.307 120.734 120.400 0.044 0.000 2.299 136 K HA 0.298 4.618 4.320 0.001 0.000 0.268 136 K C -0.609 176.038 176.600 0.079 0.000 1.075 136 K CA -0.632 55.703 56.287 0.081 0.000 0.936 136 K CB 0.277 32.819 32.500 0.070 0.000 1.228 136 K HN 0.299 nan 8.250 nan 0.000 0.454 137 F N 3.177 123.106 119.950 -0.034 0.000 2.623 137 F HA -0.043 4.485 4.527 0.001 0.000 0.386 137 F C 1.501 177.278 175.800 -0.038 0.000 1.068 137 F CA 2.211 60.157 58.000 -0.090 0.000 1.265 137 F CB 0.492 39.431 39.000 -0.102 0.000 1.026 137 F HN 0.946 nan 8.300 nan 0.000 0.568 138 G N 2.905 111.570 108.800 -0.225 0.000 2.196 138 G HA2 -0.382 3.579 3.960 0.001 0.000 0.268 138 G HA3 -0.382 3.579 3.960 0.001 0.000 0.268 138 G C 0.035 174.957 174.900 0.037 0.000 0.975 138 G CA 0.470 45.563 45.100 -0.012 0.000 0.648 138 G HN 0.698 nan 8.290 nan 0.000 0.538 139 N N -0.776 117.948 118.700 0.040 0.000 2.508 139 N HA 0.495 5.235 4.740 0.001 0.000 0.285 139 N C -0.173 175.386 175.510 0.081 0.000 1.144 139 N CA -0.636 52.460 53.050 0.077 0.000 0.978 139 N CB 0.481 39.018 38.487 0.083 0.000 1.180 139 N HN 0.312 nan 8.380 nan 0.000 0.484 140 Y N 1.281 121.591 120.300 0.016 0.000 2.496 140 Y HA 0.242 4.793 4.550 0.001 0.000 0.334 140 Y C -0.324 175.586 175.900 0.017 0.000 1.080 140 Y CA 0.062 58.172 58.100 0.017 0.000 1.355 140 Y CB 0.238 38.708 38.460 0.018 0.000 1.193 140 Y HN 0.377 nan 8.280 nan 0.000 0.523 141 M N 4.933 124.187 119.600 -0.577 0.000 2.724 141 M HA 0.301 4.781 4.480 0.001 0.000 0.310 141 M C -1.138 174.818 176.300 -0.573 0.000 1.217 141 M CA -0.876 54.192 55.300 -0.388 0.000 0.894 141 M CB 2.038 34.522 32.600 -0.194 0.000 1.719 141 M HN 0.717 nan 8.290 nan 0.000 0.479 142 N N 1.290 119.862 118.700 -0.214 0.000 2.540 142 N HA 0.527 5.267 4.740 0.001 0.000 0.275 142 N C -1.943 173.540 175.510 -0.046 0.000 1.053 142 N CA -0.296 52.688 53.050 -0.109 0.000 0.876 142 N CB 1.047 39.557 38.487 0.038 0.000 1.284 142 N HN 0.512 nan 8.380 nan 0.000 0.518 143 I N 1.475 122.026 120.570 -0.033 0.000 2.362 143 I HA 0.332 4.502 4.170 0.001 0.000 0.289 143 I C -0.683 175.445 176.117 0.019 0.000 0.994 143 I CA -0.868 60.431 61.300 -0.001 0.000 1.158 143 I CB 1.606 39.619 38.000 0.022 0.000 1.315 143 I HN 0.314 nan 8.210 nan 0.000 0.451 144 D N 6.613 127.020 120.400 0.012 0.000 2.428 144 D HA 0.306 4.947 4.640 0.001 0.000 0.221 144 D C -0.325 175.985 176.300 0.015 0.000 1.123 144 D CA -0.023 53.987 54.000 0.016 0.000 0.869 144 D CB 1.829 42.636 40.800 0.011 0.000 1.032 144 D HN 0.074 nan 8.370 nan 0.000 0.506 145 V N 2.129 122.060 119.914 0.029 0.000 2.472 145 V HA 0.365 4.486 4.120 0.001 0.000 0.290 145 V C 0.646 176.754 176.094 0.024 0.000 1.037 145 V CA -0.470 61.849 62.300 0.031 0.000 0.908 145 V CB 1.994 33.857 31.823 0.066 0.000 0.985 145 V HN 0.389 nan 8.190 nan 0.000 0.454 146 T N 4.494 119.057 114.554 0.016 0.000 2.947 146 T HA 0.280 4.631 4.350 0.001 0.000 0.337 146 T C 0.086 174.796 174.700 0.017 0.000 1.139 146 T CA -0.433 61.675 62.100 0.013 0.000 0.992 146 T CB -0.339 68.532 68.868 0.005 0.000 1.043 146 T HN 0.586 nan 8.240 nan 0.000 0.498 147 N N 3.140 121.852 118.700 0.020 0.000 2.483 147 N HA 0.033 4.774 4.740 0.001 0.000 0.264 147 N C -0.452 175.065 175.510 0.011 0.000 1.197 147 N CA 0.030 53.091 53.050 0.019 0.000 0.927 147 N CB 0.986 39.485 38.487 0.021 0.000 1.065 147 N HN 0.522 nan 8.380 nan 0.000 0.461 148 D N 1.833 122.236 120.400 0.006 0.000 2.505 148 D HA 0.408 5.048 4.640 0.001 0.000 0.242 148 D C 0.684 176.967 176.300 -0.029 0.000 1.136 148 D CA -0.361 53.642 54.000 0.004 0.000 0.954 148 D CB -0.149 40.675 40.800 0.040 0.000 1.002 148 D HN 0.768 nan 8.370 nan 0.000 0.512 149 G N 3.644 112.431 108.800 -0.022 0.000 3.400 149 G HA2 -0.056 3.905 3.960 0.001 0.000 0.111 149 G HA3 -0.056 3.905 3.960 0.001 0.000 0.111 149 G C -1.929 172.964 174.900 -0.012 0.000 2.370 149 G CA -0.437 44.644 45.100 -0.032 0.000 1.153 149 G HN 0.503 nan 8.290 nan 0.000 0.329 150 P HA 0.697 nan 4.420 nan 0.000 0.276 150 P C -1.028 176.275 177.300 0.005 0.000 1.261 150 P CA -0.503 62.596 63.100 -0.001 0.000 0.800 150 P CB 1.809 33.515 31.700 0.009 0.000 1.066 151 V N 0.541 120.454 119.914 -0.002 0.000 2.409 151 V HA 0.352 4.473 4.120 0.001 0.000 0.290 151 V C -0.498 175.616 176.094 0.032 0.000 1.017 151 V CA -0.424 61.897 62.300 0.036 0.000 0.841 151 V CB 1.517 33.341 31.823 0.002 0.000 1.003 151 V HN 0.627 nan 8.190 nan 0.000 0.426 152 T N 6.190 120.773 114.554 0.050 0.000 2.786 152 T HA 0.652 5.003 4.350 0.001 0.000 0.283 152 T C -0.533 174.199 174.700 0.054 0.000 0.992 152 T CA -0.398 61.732 62.100 0.050 0.000 0.954 152 T CB 1.458 70.350 68.868 0.041 0.000 0.934 152 T HN 0.256 nan 8.240 nan 0.000 0.440 153 I N 3.393 124.001 120.570 0.063 0.000 2.433 153 I HA 0.419 4.589 4.170 0.001 0.000 0.292 153 I C -0.800 175.391 176.117 0.123 0.000 1.001 153 I CA -1.357 59.978 61.300 0.059 0.000 1.119 153 I CB 1.660 39.667 38.000 0.012 0.000 1.289 153 I HN 0.689 nan 8.210 nan 0.000 0.438 154 Y N 7.015 127.310 120.300 -0.010 0.000 2.393 154 Y HA 0.731 5.281 4.550 0.001 0.000 0.341 154 Y C -0.976 174.928 175.900 0.007 0.000 0.988 154 Y CA -0.716 57.382 58.100 -0.003 0.000 1.078 154 Y CB 1.521 39.970 38.460 -0.018 0.000 1.203 154 Y HN 0.428 nan 8.280 nan 0.000 0.453 155 I N 5.029 125.164 120.570 -0.724 0.000 2.686 155 I HA 0.273 4.443 4.170 0.001 0.000 0.295 155 I C -1.685 173.999 176.117 -0.721 0.000 1.114 155 I CA -0.866 60.121 61.300 -0.523 0.000 1.038 155 I CB 2.296 40.197 38.000 -0.165 0.000 1.238 155 I HN 0.550 nan 8.210 nan 0.000 0.420 156 D N 2.849 122.994 120.400 -0.425 0.000 2.542 156 D HA 0.194 4.834 4.640 0.001 0.000 0.252 156 D C 0.938 177.126 176.300 -0.185 0.000 1.222 156 D CA -0.367 53.478 54.000 -0.258 0.000 0.895 156 D CB 1.614 42.361 40.800 -0.089 0.000 1.207 156 D HN 0.648 nan 8.370 nan 0.000 0.558 157 T N 0.558 114.964 114.554 -0.246 0.000 2.946 157 T HA -0.193 4.157 4.350 0.001 0.000 0.271 157 T C 1.160 175.691 174.700 -0.281 0.000 1.104 157 T CA 0.924 62.833 62.100 -0.318 0.000 1.114 157 T CB -0.316 68.379 68.868 -0.287 0.000 0.867 157 T HN 0.428 nan 8.240 nan 0.000 0.513 158 H N 1.689 120.719 119.070 -0.066 0.000 2.612 158 H HA 0.308 4.864 4.556 0.001 0.000 0.285 158 H C -0.010 175.280 175.328 -0.063 0.000 1.066 158 H CA -0.114 55.892 56.048 -0.072 0.000 1.180 158 H CB -0.315 29.417 29.762 -0.051 0.000 1.312 158 H HN 0.580 nan 8.280 nan 0.000 0.606 159 D N 0.000 120.387 120.400 -0.021 0.000 6.856 159 D HA 0.000 4.641 4.640 0.001 0.000 0.175 159 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 159 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683