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 1toq_1_G DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHSSFISG DATA SEQUENCE FTPVKISLDF PSEYITEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWMDYFSMY LSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 2 K N 0.605 121.032 120.400 0.044 0.000 2.285 2 K HA 0.611 4.931 4.320 0.000 0.000 0.286 2 K C 0.613 177.261 176.600 0.080 0.000 1.072 2 K CA -0.125 56.244 56.287 0.137 0.000 0.913 2 K CB 0.706 33.356 32.500 0.250 0.000 1.067 2 K HN 0.806 nan 8.250 nan 0.000 0.479 3 A N 4.234 127.092 122.820 0.063 0.000 2.483 3 A HA 0.333 4.654 4.320 0.000 0.000 0.238 3 A C -0.414 177.227 177.584 0.095 0.000 1.070 3 A CA -0.099 51.941 52.037 0.004 0.000 0.770 3 A CB -0.182 18.845 19.000 0.044 0.000 1.008 3 A HN 0.725 nan 8.150 nan 0.000 0.497 4 F N -0.613 119.299 119.950 -0.063 0.000 2.626 4 F HA 0.772 5.299 4.527 0.000 0.000 0.311 4 F C -1.071 174.729 175.800 0.001 0.000 1.088 4 F CA -1.433 56.510 58.000 -0.095 0.000 0.949 4 F CB 1.970 40.667 39.000 -0.505 0.000 1.322 4 F HN 0.384 nan 8.300 nan 0.000 0.461 5 D N 1.681 122.268 120.400 0.312 0.000 2.365 5 D HA 0.220 4.860 4.640 0.000 0.000 0.235 5 D C -0.443 176.100 176.300 0.404 0.000 1.368 5 D CA -0.226 53.951 54.000 0.295 0.000 1.001 5 D CB 1.175 42.091 40.800 0.193 0.000 1.364 5 D HN 0.588 nan 8.370 nan 0.000 0.577 6 D N 2.059 122.782 120.400 0.539 0.000 2.224 6 D HA 0.194 4.834 4.640 0.000 0.000 0.205 6 D C 1.372 177.763 176.300 0.151 0.000 0.965 6 D CA 1.527 55.811 54.000 0.474 0.000 0.852 6 D CB 0.033 41.245 40.800 0.687 0.000 0.947 6 D HN 0.751 nan 8.370 nan 0.000 0.494 7 G N 0.054 108.793 108.800 -0.101 0.000 2.660 7 G HA2 0.108 4.069 3.960 0.000 0.000 0.215 7 G HA3 0.108 4.069 3.960 0.000 0.000 0.215 7 G C -0.538 173.695 174.900 -1.112 0.000 1.345 7 G CA -0.323 44.403 45.100 -0.623 0.000 0.877 7 G HN 0.549 nan 8.290 nan 0.000 0.549 8 A N -0.778 121.361 122.820 -1.135 0.000 2.330 8 A HA 0.950 5.270 4.320 0.000 0.000 0.327 8 A C -0.491 176.517 177.584 -0.961 0.000 1.155 8 A CA -0.232 51.279 52.037 -0.877 0.000 0.803 8 A CB 0.975 19.636 19.000 -0.564 0.000 1.208 8 A HN 1.200 nan 8.150 nan 0.000 0.477 9 F N -0.330 119.395 119.950 -0.374 0.000 2.979 9 F HA 0.495 5.022 4.527 0.000 0.000 0.370 9 F C 1.788 177.520 175.800 -0.113 0.000 1.320 9 F CA 0.351 58.184 58.000 -0.279 0.000 1.095 9 F CB 1.143 39.943 39.000 -0.333 0.000 1.553 9 F HN 0.508 nan 8.300 nan 0.000 0.493 10 T N -2.009 112.656 114.554 0.185 0.000 3.040 10 T HA 0.617 4.967 4.350 0.000 0.000 0.250 10 T C 0.334 175.161 174.700 0.211 0.000 1.058 10 T CA 0.269 62.456 62.100 0.145 0.000 0.988 10 T CB 0.110 69.055 68.868 0.128 0.000 0.993 10 T HN 0.904 nan 8.240 nan 0.000 0.519 11 G N 0.520 109.453 108.800 0.221 0.000 2.320 11 G HA2 0.517 4.477 3.960 0.000 0.000 0.296 11 G HA3 0.517 4.477 3.960 0.000 0.000 0.296 11 G C -2.219 172.773 174.900 0.154 0.000 1.306 11 G CA -1.079 44.176 45.100 0.258 0.000 0.836 11 G HN 0.282 nan 8.290 nan 0.000 0.517 12 I N 0.149 120.794 120.570 0.125 0.000 2.465 12 I HA 0.473 4.643 4.170 0.000 0.000 0.291 12 I C 1.030 177.064 176.117 -0.138 0.000 1.014 12 I CA -0.752 60.545 61.300 -0.004 0.000 1.093 12 I CB 2.547 40.603 38.000 0.092 0.000 1.267 12 I HN 0.594 nan 8.210 nan 0.000 0.431 13 R N 2.456 122.789 120.500 -0.278 0.000 2.195 13 R HA 0.266 4.606 4.340 0.000 0.000 0.197 13 R C 0.060 176.246 176.300 -0.189 0.000 0.990 13 R CA 0.380 56.338 56.100 -0.237 0.000 1.048 13 R CB 0.755 30.877 30.300 -0.297 0.000 0.997 13 R HN 0.605 nan 8.270 nan 0.000 0.502 14 E N 0.206 120.241 120.200 -0.275 0.000 2.378 14 E HA 0.297 4.648 4.350 0.000 0.000 0.283 14 E C -1.628 174.726 176.600 -0.410 0.000 0.979 14 E CA -0.437 55.783 56.400 -0.301 0.000 0.795 14 E CB 1.659 31.203 29.700 -0.261 0.000 1.221 14 E HN -0.044 nan 8.360 nan 0.000 0.428 15 I N 3.176 123.476 120.570 -0.451 0.000 2.465 15 I HA 0.392 4.562 4.170 0.000 0.000 0.291 15 I C -0.742 175.081 176.117 -0.490 0.000 1.014 15 I CA -0.965 59.991 61.300 -0.574 0.000 1.093 15 I CB 1.783 39.363 38.000 -0.700 0.000 1.267 15 I HN 0.321 nan 8.210 nan 0.000 0.431 16 N N 7.653 126.037 118.700 -0.528 0.000 2.479 16 N HA 0.552 5.292 4.740 0.000 0.000 0.261 16 N C -1.144 174.126 175.510 -0.400 0.000 0.979 16 N CA -0.458 52.353 53.050 -0.398 0.000 0.930 16 N CB 2.224 40.509 38.487 -0.336 0.000 1.172 16 N HN 0.388 nan 8.380 nan 0.000 0.499 17 L N -1.015 120.048 121.223 -0.267 0.000 2.283 17 L HA 0.803 5.143 4.340 0.000 0.000 0.259 17 L C -0.151 176.676 176.870 -0.073 0.000 1.027 17 L CA -0.708 54.056 54.840 -0.127 0.000 0.828 17 L CB 1.633 43.724 42.059 0.054 0.000 1.380 17 L HN 0.076 nan 8.230 nan 0.000 0.425 18 S N -0.186 115.493 115.700 -0.035 0.000 2.536 18 S HA 0.867 5.338 4.470 0.000 0.000 0.298 18 S C -1.422 173.259 174.600 0.135 0.000 1.083 18 S CA -0.413 57.768 58.200 -0.031 0.000 0.995 18 S CB 1.371 64.457 63.200 -0.190 0.000 1.058 18 S HN 0.824 nan 8.310 nan 0.000 0.488 19 Y N -0.189 120.230 120.300 0.199 0.000 2.625 19 Y HA 0.689 5.239 4.550 0.000 0.000 0.338 19 Y C -1.229 174.943 175.900 0.453 0.000 1.123 19 Y CA -1.163 57.143 58.100 0.343 0.000 1.046 19 Y CB 1.122 39.724 38.460 0.236 0.000 1.299 19 Y HN 0.527 nan 8.280 nan 0.000 0.464 20 N N 1.948 120.971 118.700 0.539 0.000 2.399 20 N HA 0.159 4.900 4.740 0.000 0.000 0.280 20 N C -0.077 175.629 175.510 0.327 0.000 1.008 20 N CA -0.557 52.645 53.050 0.253 0.000 0.894 20 N CB 2.259 40.815 38.487 0.116 0.000 1.273 20 N HN 0.975 nan 8.380 nan 0.000 0.486 21 K N 2.055 122.620 120.400 0.276 0.000 2.519 21 K HA -0.106 4.214 4.320 0.000 0.000 0.196 21 K C 0.766 177.432 176.600 0.111 0.000 1.041 21 K CA 1.317 57.743 56.287 0.231 0.000 0.954 21 K CB 0.344 32.957 32.500 0.188 0.000 0.774 21 K HN 0.575 nan 8.250 nan 0.000 0.480 22 E N -1.143 119.104 120.200 0.078 0.000 2.490 22 E HA -0.010 4.340 4.350 0.000 0.000 0.209 22 E C 0.786 177.378 176.600 -0.014 0.000 0.971 22 E CA 0.519 56.935 56.400 0.026 0.000 0.988 22 E CB 0.674 30.388 29.700 0.023 0.000 1.029 22 E HN 0.424 nan 8.360 nan 0.000 0.496 23 T N -2.497 112.056 114.554 -0.002 0.000 3.409 23 T HA 0.757 5.108 4.350 0.000 0.000 0.188 23 T C 0.590 175.188 174.700 -0.171 0.000 0.929 23 T CA 0.129 62.125 62.100 -0.173 0.000 1.184 23 T CB 0.499 69.246 68.868 -0.202 0.000 1.570 23 T HN 0.041 nan 8.240 nan 0.000 0.367 24 A N -0.117 122.698 122.820 -0.007 0.000 2.573 24 A HA 0.626 4.947 4.320 0.000 0.000 0.310 24 A C -1.581 176.235 177.584 0.387 0.000 1.142 24 A CA -0.888 51.215 52.037 0.110 0.000 0.620 24 A CB 0.066 19.015 19.000 -0.085 0.000 1.382 24 A HN 0.452 nan 8.150 nan 0.000 0.545 25 I N 1.368 122.115 120.570 0.295 0.000 2.529 25 I HA 0.375 4.545 4.170 0.000 0.000 0.284 25 I C 1.235 177.415 176.117 0.106 0.000 1.082 25 I CA 1.173 62.612 61.300 0.232 0.000 1.406 25 I CB 0.349 38.417 38.000 0.113 0.000 1.405 25 I HN 0.895 nan 8.210 nan 0.000 0.548 26 G N 5.817 114.414 108.800 -0.339 0.000 2.508 26 G HA2 0.094 4.054 3.960 0.000 0.000 0.217 26 G HA3 0.094 4.054 3.960 0.000 0.000 0.217 26 G C 0.061 174.646 174.900 -0.525 0.000 2.004 26 G CA -0.136 44.369 45.100 -0.992 0.000 0.750 26 G HN 0.554 nan 8.290 nan 0.000 0.730 27 D N -0.108 119.984 120.400 -0.513 0.000 2.357 27 D HA 0.426 5.066 4.640 0.000 0.000 0.242 27 D C -1.406 174.870 176.300 -0.039 0.000 1.153 27 D CA 0.555 54.420 54.000 -0.226 0.000 0.918 27 D CB 2.002 42.676 40.800 -0.210 0.000 1.181 27 D HN 0.018 nan 8.370 nan 0.000 0.435 28 F N 0.743 120.559 119.950 -0.224 0.000 2.651 28 F HA 0.171 4.698 4.527 0.000 0.000 0.329 28 F C -1.274 174.373 175.800 -0.256 0.000 1.186 28 F CA -0.455 57.412 58.000 -0.221 0.000 1.046 28 F CB 1.523 40.411 39.000 -0.186 0.000 1.296 28 F HN 0.076 nan 8.300 nan 0.000 0.497 29 Q N 5.144 124.450 119.800 -0.823 0.000 2.353 29 Q HA 0.650 4.990 4.340 0.000 0.000 0.275 29 Q C -2.243 173.287 176.000 -0.785 0.000 1.029 29 Q CA -0.626 54.782 55.803 -0.658 0.000 0.848 29 Q CB 2.986 31.447 28.738 -0.461 0.000 1.390 29 Q HN 0.557 nan 8.270 nan 0.000 0.401 30 V N 2.353 121.896 119.914 -0.619 0.000 2.656 30 V HA 0.506 4.626 4.120 0.000 0.000 0.307 30 V C -0.391 175.316 176.094 -0.646 0.000 1.051 30 V CA -0.784 61.089 62.300 -0.713 0.000 0.893 30 V CB 2.094 33.410 31.823 -0.844 0.000 0.999 30 V HN 0.587 nan 8.190 nan 0.000 0.426 31 V N 5.057 124.619 119.914 -0.587 0.000 2.333 31 V HA 0.415 4.535 4.120 0.000 0.000 0.274 31 V C -0.609 175.194 176.094 -0.484 0.000 1.028 31 V CA -0.469 61.577 62.300 -0.423 0.000 0.851 31 V CB 0.541 32.181 31.823 -0.305 0.000 1.000 31 V HN 0.715 nan 8.190 nan 0.000 0.456 32 Y N 2.043 122.155 120.300 -0.313 0.000 2.408 32 Y HA 0.419 4.969 4.550 0.000 0.000 0.324 32 Y C 0.544 176.254 175.900 -0.317 0.000 1.302 32 Y CA -0.713 57.165 58.100 -0.369 0.000 1.384 32 Y CB 0.725 38.698 38.460 -0.813 0.000 1.367 32 Y HN 0.608 nan 8.280 nan 0.000 0.525 33 D N 0.767 121.091 120.400 -0.126 0.000 2.198 33 D HA 0.350 4.990 4.640 0.000 0.000 0.245 33 D C -1.649 174.677 176.300 0.043 0.000 1.079 33 D CA -0.355 53.504 54.000 -0.234 0.000 0.854 33 D CB 0.841 41.287 40.800 -0.590 0.000 1.148 33 D HN 0.335 nan 8.370 nan 0.000 0.456 34 L N 4.155 125.427 121.223 0.082 0.000 2.384 34 L HA 0.429 4.769 4.340 0.000 0.000 0.261 34 L C -0.707 176.221 176.870 0.097 0.000 1.024 34 L CA -0.326 54.597 54.840 0.138 0.000 0.899 34 L CB -0.109 42.050 42.059 0.166 0.000 1.243 34 L HN 0.651 nan 8.230 nan 0.000 0.449 35 N N 4.003 122.760 118.700 0.095 0.000 2.688 35 N HA -0.191 4.550 4.740 0.000 0.000 0.258 35 N C 1.005 176.578 175.510 0.106 0.000 1.016 35 N CA 0.884 53.989 53.050 0.090 0.000 0.747 35 N CB -0.956 37.566 38.487 0.058 0.000 0.895 35 N HN 1.148 nan 8.380 nan 0.000 0.543 36 G N -2.151 106.738 108.800 0.149 0.000 2.205 36 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 36 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 36 G C 0.087 175.056 174.900 0.116 0.000 0.980 36 G CA 0.482 45.684 45.100 0.169 0.000 0.632 36 G HN 0.564 nan 8.290 nan 0.000 0.533 37 S N 1.211 116.958 115.700 0.078 0.000 2.566 37 S HA 0.717 5.187 4.470 0.000 0.000 0.298 37 S C -2.737 171.881 174.600 0.029 0.000 1.083 37 S CA -1.115 57.118 58.200 0.055 0.000 0.978 37 S CB 2.751 65.991 63.200 0.066 0.000 1.073 37 S HN 0.122 nan 8.310 nan 0.000 0.491 38 P HA 0.242 nan 4.420 nan 0.000 0.271 38 P C -1.477 175.851 177.300 0.046 0.000 1.216 38 P CA -0.060 63.021 63.100 -0.032 0.000 0.776 38 P CB 0.161 31.822 31.700 -0.065 0.000 0.881 39 Y N 2.756 122.992 120.300 -0.108 0.000 2.322 39 Y HA 0.356 4.906 4.550 0.000 0.000 0.324 39 Y C -1.022 174.800 175.900 -0.129 0.000 1.027 39 Y CA -1.002 57.048 58.100 -0.083 0.000 1.179 39 Y CB 1.194 39.624 38.460 -0.048 0.000 1.136 39 Y HN 0.021 nan 8.280 nan 0.000 0.449 40 V N 6.773 126.400 119.914 -0.479 0.000 2.439 40 V HA 0.337 4.457 4.120 0.000 0.000 0.271 40 V C 0.984 176.887 176.094 -0.318 0.000 1.040 40 V CA 0.352 62.444 62.300 -0.348 0.000 1.002 40 V CB 0.313 31.953 31.823 -0.306 0.000 1.000 40 V HN 0.958 nan 8.190 nan 0.000 0.477 41 G N 3.668 112.411 108.800 -0.095 0.000 2.572 41 G HA2 0.325 4.285 3.960 0.000 0.000 0.261 41 G HA3 0.325 4.285 3.960 0.000 0.000 0.261 41 G C -0.213 174.626 174.900 -0.100 0.000 1.197 41 G CA -0.367 44.780 45.100 0.079 0.000 0.870 41 G HN 0.712 nan 8.290 nan 0.000 0.548 42 Q N -0.418 119.337 119.800 -0.074 0.000 2.432 42 Q HA -0.001 4.340 4.340 0.000 0.000 0.264 42 Q C -0.010 175.653 176.000 -0.562 0.000 1.035 42 Q CA -0.409 55.251 55.803 -0.239 0.000 0.908 42 Q CB 0.392 29.055 28.738 -0.124 0.000 1.280 42 Q HN 0.523 nan 8.270 nan 0.000 0.455 43 N N 1.438 119.863 118.700 -0.459 0.000 2.488 43 N HA 0.054 4.794 4.740 0.000 0.000 0.274 43 N C -1.505 173.645 175.510 -0.600 0.000 1.111 43 N CA 0.033 52.792 53.050 -0.485 0.000 0.974 43 N CB 0.565 38.887 38.487 -0.274 0.000 1.089 43 N HN 0.457 nan 8.380 nan 0.000 0.465 44 H N 1.268 120.204 119.070 -0.223 0.000 2.691 44 H HA 0.242 4.799 4.556 0.000 0.000 0.281 44 H C -0.133 175.103 175.328 -0.154 0.000 1.121 44 H CA -0.484 55.426 56.048 -0.230 0.000 1.254 44 H CB -0.033 29.408 29.762 -0.535 0.000 1.390 44 H HN 0.500 nan 8.280 nan 0.000 0.491 45 S N 1.710 117.397 115.700 -0.023 0.000 2.610 45 S HA 0.277 4.747 4.470 0.000 0.000 0.273 45 S C 0.765 175.340 174.600 -0.041 0.000 1.274 45 S CA -0.898 57.273 58.200 -0.049 0.000 1.023 45 S CB 2.174 65.357 63.200 -0.028 0.000 0.962 45 S HN 0.514 nan 8.310 nan 0.000 0.523 46 S N 0.470 116.099 115.700 -0.118 0.000 2.593 46 S HA 0.283 4.754 4.470 0.000 0.000 0.269 46 S C 0.545 175.173 174.600 0.046 0.000 1.334 46 S CA -0.588 57.522 58.200 -0.150 0.000 1.015 46 S CB -0.274 62.791 63.200 -0.225 0.000 0.912 46 S HN 0.542 nan 8.310 nan 0.000 0.541 47 F N 1.750 121.637 119.950 -0.106 0.000 2.325 47 F HA 0.172 4.699 4.527 0.000 0.000 0.299 47 F C 1.173 176.832 175.800 -0.234 0.000 1.090 47 F CA 0.088 58.009 58.000 -0.132 0.000 1.392 47 F CB -1.035 37.920 39.000 -0.075 0.000 1.053 47 F HN 0.569 nan 8.300 nan 0.000 0.521 48 I N -3.941 116.551 120.570 -0.130 0.000 3.709 48 I HA 0.640 4.811 4.170 0.000 0.000 0.274 48 I C 0.266 176.387 176.117 0.007 0.000 1.240 48 I CA -0.689 60.487 61.300 -0.206 0.000 1.076 48 I CB 1.370 39.059 38.000 -0.518 0.000 1.389 48 I HN -0.326 nan 8.210 nan 0.000 0.529 49 S N -1.422 114.232 115.700 -0.076 0.000 2.900 49 S HA 0.752 5.222 4.470 0.000 0.000 0.320 49 S C 0.115 174.558 174.600 -0.262 0.000 1.130 49 S CA -0.047 58.142 58.200 -0.018 0.000 0.863 49 S CB 1.303 64.488 63.200 -0.025 0.000 1.295 49 S HN 1.480 nan 8.310 nan 0.000 0.596 50 G N 0.207 108.899 108.800 -0.181 0.000 2.130 50 G HA2 -0.165 3.796 3.960 0.000 0.000 0.216 50 G HA3 -0.165 3.796 3.960 0.000 0.000 0.216 50 G C -0.365 174.322 174.900 -0.356 0.000 0.999 50 G CA -0.339 44.602 45.100 -0.265 0.000 0.686 50 G HN 0.304 nan 8.290 nan 0.000 0.515 51 F N 0.474 120.384 119.950 -0.067 0.000 2.408 51 F HA 0.689 5.217 4.527 0.001 0.000 0.325 51 F C 1.016 176.693 175.800 -0.206 0.000 1.082 51 F CA -0.412 57.520 58.000 -0.114 0.000 1.032 51 F CB 1.523 40.481 39.000 -0.070 0.000 1.259 51 F HN -0.064 nan 8.300 nan 0.000 0.503 52 T N 3.779 118.214 114.554 -0.199 0.000 2.749 52 T HA 0.318 4.669 4.350 0.000 0.000 0.287 52 T C -2.643 171.888 174.700 -0.282 0.000 0.970 52 T CA -1.419 60.481 62.100 -0.333 0.000 0.980 52 T CB 1.030 69.545 68.868 -0.588 0.000 0.924 52 T HN 0.170 nan 8.240 nan 0.000 0.456 53 P HA 0.380 nan 4.420 nan 0.000 0.280 53 P C -0.955 176.296 177.300 -0.082 0.000 1.244 53 P CA -0.377 62.666 63.100 -0.095 0.000 0.784 53 P CB 0.923 32.575 31.700 -0.082 0.000 0.913 54 V N 3.803 123.649 119.914 -0.114 0.000 2.735 54 V HA 0.437 4.557 4.120 0.000 0.000 0.310 54 V C 0.172 176.146 176.094 -0.199 0.000 1.061 54 V CA -0.606 61.590 62.300 -0.173 0.000 0.913 54 V CB 2.249 33.810 31.823 -0.437 0.000 1.005 54 V HN 0.497 nan 8.190 nan 0.000 0.428 55 K N 4.417 124.721 120.400 -0.159 0.000 2.483 55 K HA 0.600 4.921 4.320 0.000 0.000 0.256 55 K C -1.408 175.089 176.600 -0.172 0.000 0.961 55 K CA -0.535 55.648 56.287 -0.174 0.000 0.873 55 K CB 1.093 33.515 32.500 -0.130 0.000 1.107 55 K HN 0.655 nan 8.250 nan 0.000 0.432 56 I N 3.093 123.504 120.570 -0.265 0.000 2.287 56 I HA 0.105 4.276 4.170 0.000 0.000 0.290 56 I C -0.206 175.698 176.117 -0.355 0.000 1.069 56 I CA -0.234 60.847 61.300 -0.364 0.000 1.237 56 I CB 1.633 39.325 38.000 -0.513 0.000 1.418 56 I HN 0.440 nan 8.210 nan 0.000 0.481 57 S N 6.693 122.250 115.700 -0.239 0.000 2.420 57 S HA 0.464 4.934 4.470 0.000 0.000 0.313 57 S C -0.222 174.312 174.600 -0.110 0.000 1.079 57 S CA -0.552 57.554 58.200 -0.158 0.000 1.104 57 S CB 0.418 63.569 63.200 -0.082 0.000 0.969 57 S HN 0.231 nan 8.310 nan 0.000 0.471 58 L N 3.294 124.458 121.223 -0.099 0.000 2.371 58 L HA 0.336 4.676 4.340 0.000 0.000 0.272 58 L C 0.629 177.552 176.870 0.088 0.000 1.124 58 L CA -0.164 54.679 54.840 0.006 0.000 0.816 58 L CB 0.804 42.876 42.059 0.021 0.000 1.129 58 L HN 0.511 nan 8.230 nan 0.000 0.448 59 D N 2.414 122.883 120.400 0.115 0.000 2.619 59 D HA 0.028 4.668 4.640 0.000 0.000 0.224 59 D C -0.363 176.027 176.300 0.150 0.000 1.133 59 D CA -0.267 53.802 54.000 0.116 0.000 1.017 59 D CB -0.597 40.253 40.800 0.082 0.000 1.077 59 D HN 0.193 nan 8.370 nan 0.000 0.503 60 F N 2.915 122.897 119.950 0.053 0.000 2.529 60 F HA 0.284 4.811 4.527 0.000 0.000 0.365 60 F C -1.165 174.676 175.800 0.069 0.000 1.102 60 F CA -1.511 56.534 58.000 0.075 0.000 1.271 60 F CB 0.999 40.032 39.000 0.056 0.000 1.120 60 F HN 0.212 nan 8.300 nan 0.000 0.579 61 P HA 0.126 nan 4.420 nan 0.000 0.263 61 P C 0.268 177.442 177.300 -0.210 0.000 1.448 61 P CA 0.201 62.727 63.100 -0.956 0.000 0.983 61 P CB 0.349 31.334 31.700 -1.191 0.000 1.481 62 S N -0.291 115.378 115.700 -0.053 0.000 2.436 62 S HA -0.034 4.436 4.470 0.000 0.000 0.228 62 S C 0.896 175.547 174.600 0.086 0.000 1.014 62 S CA 0.353 58.586 58.200 0.054 0.000 0.950 62 S CB -0.004 63.210 63.200 0.024 0.000 0.784 62 S HN 0.366 nan 8.310 nan 0.000 0.504 63 E N 0.549 120.795 120.200 0.076 0.000 2.175 63 E HA 0.458 4.808 4.350 0.000 0.000 0.278 63 E C -1.460 175.220 176.600 0.133 0.000 0.969 63 E CA -0.842 55.556 56.400 -0.004 0.000 0.796 63 E CB 0.777 30.512 29.700 0.058 0.000 1.104 63 E HN 0.416 nan 8.360 nan 0.000 0.395 64 Y N 1.324 121.702 120.300 0.130 0.000 2.581 64 Y HA 0.452 5.002 4.550 0.001 0.000 0.337 64 Y C -0.672 175.332 175.900 0.173 0.000 1.108 64 Y CA -1.357 56.837 58.100 0.158 0.000 1.033 64 Y CB 0.345 38.890 38.460 0.141 0.000 1.318 64 Y HN 0.310 nan 8.280 nan 0.000 0.459 65 I N 2.348 123.125 120.570 0.346 0.000 2.710 65 I HA 0.049 4.220 4.170 0.000 0.000 0.286 65 I C 0.841 177.159 176.117 0.335 0.000 1.181 65 I CA 1.016 62.510 61.300 0.323 0.000 1.430 65 I CB 1.164 39.390 38.000 0.376 0.000 1.367 65 I HN 1.002 nan 8.210 nan 0.000 0.577 66 T N 0.682 115.387 114.554 0.253 0.000 3.016 66 T HA 0.267 4.617 4.350 0.000 0.000 0.271 66 T C 0.136 174.946 174.700 0.184 0.000 0.968 66 T CA -0.357 61.877 62.100 0.224 0.000 0.891 66 T CB 0.332 69.296 68.868 0.160 0.000 1.149 66 T HN 0.675 nan 8.240 nan 0.000 0.524 67 E N 0.377 120.698 120.200 0.201 0.000 2.354 67 E HA 0.553 4.903 4.350 0.000 0.000 0.283 67 E C -2.123 174.596 176.600 0.200 0.000 0.938 67 E CA -0.761 55.738 56.400 0.165 0.000 0.777 67 E CB 2.575 32.333 29.700 0.097 0.000 1.222 67 E HN 0.073 nan 8.360 nan 0.000 0.423 68 V N 2.922 122.945 119.914 0.182 0.000 2.540 68 V HA 0.681 4.802 4.120 0.000 0.000 0.302 68 V C -0.359 175.731 176.094 -0.006 0.000 1.035 68 V CA -0.330 62.060 62.300 0.151 0.000 0.873 68 V CB 1.545 33.593 31.823 0.376 0.000 0.992 68 V HN 0.781 nan 8.190 nan 0.000 0.428 69 S N 2.586 118.144 115.700 -0.237 0.000 2.671 69 S HA 1.041 5.511 4.470 0.000 0.000 0.277 69 S C -0.326 173.783 174.600 -0.817 0.000 1.165 69 S CA -0.059 57.805 58.200 -0.561 0.000 0.822 69 S CB 2.280 65.251 63.200 -0.382 0.000 1.150 69 S HN 1.697 nan 8.310 nan 0.000 0.479 70 G N -0.569 107.492 108.800 -1.232 0.000 2.356 70 G HA2 0.478 4.438 3.960 0.000 0.000 0.281 70 G HA3 0.478 4.438 3.960 0.000 0.000 0.281 70 G C -2.603 171.892 174.900 -0.675 0.000 1.246 70 G CA -0.645 44.022 45.100 -0.721 0.000 0.889 70 G HN 0.757 nan 8.290 nan 0.000 0.486 71 Y N 0.155 120.451 120.300 -0.008 0.000 2.457 71 Y HA 0.635 5.185 4.550 0.000 0.000 0.343 71 Y C 0.366 176.419 175.900 0.256 0.000 0.994 71 Y CA -0.164 58.021 58.100 0.142 0.000 1.031 71 Y CB 2.796 41.277 38.460 0.036 0.000 1.246 71 Y HN 0.768 nan 8.280 nan 0.000 0.449 72 T N -0.268 114.514 114.554 0.380 0.000 2.885 72 T HA 0.967 5.318 4.350 0.000 0.000 0.285 72 T C -0.101 174.715 174.700 0.193 0.000 1.019 72 T CA -0.573 61.681 62.100 0.257 0.000 1.010 72 T CB 1.943 70.922 68.868 0.186 0.000 1.022 72 T HN 1.027 nan 8.240 nan 0.000 0.466 73 G N 1.070 109.949 108.800 0.132 0.000 2.495 73 G HA2 0.374 4.334 3.960 0.000 0.000 0.294 73 G HA3 0.374 4.334 3.960 0.000 0.000 0.294 73 G C -1.633 173.296 174.900 0.049 0.000 1.397 73 G CA -1.084 44.067 45.100 0.085 0.000 0.790 73 G HN 0.794 nan 8.290 nan 0.000 0.486 74 N N -0.328 118.386 118.700 0.022 0.000 2.458 74 N HA 0.420 5.160 4.740 0.000 0.000 0.270 74 N C -0.905 174.578 175.510 -0.046 0.000 1.102 74 N CA 0.110 53.164 53.050 0.006 0.000 0.967 74 N CB 1.926 40.410 38.487 -0.005 0.000 1.078 74 N HN 0.186 nan 8.380 nan 0.000 0.471 75 V N 1.802 121.679 119.914 -0.062 0.000 2.482 75 V HA 0.109 4.230 4.120 0.000 0.000 0.295 75 V C 0.284 176.363 176.094 -0.024 0.000 1.026 75 V CA -0.661 61.517 62.300 -0.203 0.000 0.856 75 V CB 1.443 32.890 31.823 -0.626 0.000 1.001 75 V HN 0.826 nan 8.190 nan 0.000 0.424 76 S N 3.909 119.621 115.700 0.019 0.000 3.614 76 S HA -0.213 4.258 4.470 0.000 0.000 0.360 76 S C 1.476 176.077 174.600 0.002 0.000 1.023 76 S CA 1.586 59.860 58.200 0.124 0.000 1.114 76 S CB -1.250 62.173 63.200 0.371 0.000 0.907 76 S HN 2.205 nan 8.310 nan 0.000 0.470 77 G N -1.348 107.393 108.800 -0.098 0.000 2.253 77 G HA2 -0.335 3.625 3.960 0.000 0.000 0.251 77 G HA3 -0.335 3.625 3.960 0.000 0.000 0.251 77 G C -0.181 174.502 174.900 -0.362 0.000 0.998 77 G CA 0.348 45.282 45.100 -0.276 0.000 0.621 77 G HN 0.710 nan 8.290 nan 0.000 0.524 78 Y N 0.118 120.464 120.300 0.077 0.000 2.342 78 Y HA 0.589 5.139 4.550 0.001 0.000 0.334 78 Y C 0.663 176.608 175.900 0.076 0.000 1.067 78 Y CA -1.008 57.151 58.100 0.098 0.000 1.128 78 Y CB 1.992 40.560 38.460 0.179 0.000 1.200 78 Y HN 0.039 nan 8.280 nan 0.000 0.464 79 V N 5.506 125.553 119.914 0.222 0.000 2.427 79 V HA 0.356 4.477 4.120 0.000 0.000 0.268 79 V C 0.087 176.299 176.094 0.196 0.000 1.046 79 V CA -0.319 62.076 62.300 0.158 0.000 0.970 79 V CB -0.048 31.847 31.823 0.120 0.000 1.001 79 V HN 0.651 nan 8.190 nan 0.000 0.476 80 V N 3.602 123.619 119.914 0.170 0.000 3.156 80 V HA 0.669 4.790 4.120 0.000 0.000 0.311 80 V C -0.332 175.859 176.094 0.161 0.000 1.208 80 V CA -0.997 61.414 62.300 0.184 0.000 1.063 80 V CB 2.119 34.073 31.823 0.218 0.000 1.098 80 V HN 0.281 nan 8.190 nan 0.000 0.452 81 V N 1.916 121.929 119.914 0.166 0.000 2.408 81 V HA 0.392 4.512 4.120 0.000 0.000 0.267 81 V C 1.315 177.502 176.094 0.156 0.000 1.047 81 V CA -0.073 62.337 62.300 0.183 0.000 0.937 81 V CB 0.406 32.311 31.823 0.138 0.000 0.999 81 V HN 0.875 nan 8.190 nan 0.000 0.472 82 R N 2.643 123.244 120.500 0.169 0.000 2.210 82 R HA 0.138 4.478 4.340 0.000 0.000 0.203 82 R C 0.642 177.011 176.300 0.116 0.000 1.010 82 R CA 0.786 56.951 56.100 0.109 0.000 1.008 82 R CB 0.413 30.755 30.300 0.069 0.000 0.923 82 R HN 0.750 nan 8.270 nan 0.000 0.469 83 S N -0.538 115.250 115.700 0.146 0.000 2.565 83 S HA 0.524 4.994 4.470 0.000 0.000 0.269 83 S C -1.628 173.001 174.600 0.049 0.000 1.153 83 S CA -1.029 57.224 58.200 0.088 0.000 0.835 83 S CB 1.784 65.013 63.200 0.048 0.000 1.122 83 S HN -0.083 nan 8.310 nan 0.000 0.462 84 L N 1.258 122.468 121.223 -0.022 0.000 2.409 84 L HA 0.824 5.164 4.340 0.000 0.000 0.262 84 L C -0.526 176.206 176.870 -0.230 0.000 0.992 84 L CA 0.025 54.757 54.840 -0.180 0.000 0.817 84 L CB 2.147 44.067 42.059 -0.233 0.000 1.350 84 L HN 1.074 nan 8.230 nan 0.000 0.411 85 T N 2.430 116.754 114.554 -0.384 0.000 2.881 85 T HA 0.650 5.000 4.350 0.000 0.000 0.290 85 T C -1.068 173.427 174.700 -0.341 0.000 1.000 85 T CA -0.216 61.720 62.100 -0.273 0.000 0.978 85 T CB 1.007 69.756 68.868 -0.197 0.000 0.997 85 T HN 0.106 nan 8.240 nan 0.000 0.443 86 F N 2.370 122.427 119.950 0.178 0.000 2.427 86 F HA 0.513 5.040 4.527 0.001 0.000 0.348 86 F C 0.409 176.364 175.800 0.258 0.000 1.125 86 F CA -0.941 57.204 58.000 0.242 0.000 0.989 86 F CB 1.642 40.806 39.000 0.274 0.000 1.165 86 F HN 0.225 nan 8.300 nan 0.000 0.442 87 K N 2.948 123.551 120.400 0.337 0.000 2.235 87 K HA 0.526 4.846 4.320 0.000 0.000 0.266 87 K C -0.161 176.582 176.600 0.239 0.000 0.980 87 K CA -0.331 56.093 56.287 0.229 0.000 0.849 87 K CB 1.285 33.851 32.500 0.109 0.000 1.098 87 K HN 0.800 nan 8.250 nan 0.000 0.445 88 T N -0.255 114.426 114.554 0.212 0.000 2.889 88 T HA 0.167 4.517 4.350 0.000 0.000 0.278 88 T C 1.193 175.884 174.700 -0.014 0.000 0.995 88 T CA -0.654 61.519 62.100 0.123 0.000 0.966 88 T CB 0.742 69.713 68.868 0.172 0.000 1.237 88 T HN 0.668 nan 8.240 nan 0.000 0.591 89 N N 0.055 118.646 118.700 -0.182 0.000 2.512 89 N HA -0.045 4.696 4.740 0.000 0.000 0.183 89 N C 1.005 176.443 175.510 -0.119 0.000 1.073 89 N CA 0.605 53.531 53.050 -0.207 0.000 0.911 89 N CB -0.139 38.074 38.487 -0.457 0.000 0.964 89 N HN 0.655 nan 8.380 nan 0.000 0.447 90 K N -0.867 119.482 120.400 -0.085 0.000 2.435 90 K HA 0.228 4.548 4.320 0.000 0.000 0.199 90 K C 0.188 176.750 176.600 -0.063 0.000 1.153 90 K CA 0.031 56.285 56.287 -0.054 0.000 0.974 90 K CB 1.238 33.720 32.500 -0.031 0.000 0.997 90 K HN 0.063 nan 8.250 nan 0.000 0.547 91 K N 0.296 120.649 120.400 -0.078 0.000 2.607 91 K HA 0.216 4.536 4.320 0.000 0.000 0.287 91 K C -1.696 174.759 176.600 -0.241 0.000 0.996 91 K CA -0.418 55.743 56.287 -0.210 0.000 0.876 91 K CB 2.284 34.573 32.500 -0.351 0.000 1.496 91 K HN -0.224 nan 8.250 nan 0.000 0.415 92 T N 2.080 116.447 114.554 -0.312 0.000 2.779 92 T HA 0.454 4.804 4.350 0.000 0.000 0.280 92 T C -1.481 173.034 174.700 -0.308 0.000 0.987 92 T CA -0.320 61.667 62.100 -0.188 0.000 0.966 92 T CB 0.195 69.000 68.868 -0.106 0.000 0.933 92 T HN 0.288 nan 8.240 nan 0.000 0.442 93 Y N 1.754 122.105 120.300 0.085 0.000 2.328 93 Y HA 0.634 5.184 4.550 0.001 0.000 0.337 93 Y C 0.981 176.808 175.900 -0.122 0.000 0.966 93 Y CA -0.185 57.986 58.100 0.117 0.000 1.136 93 Y CB 1.613 40.265 38.460 0.321 0.000 1.170 93 Y HN 1.078 nan 8.280 nan 0.000 0.470 94 G N 3.347 111.852 108.800 -0.491 0.000 2.483 94 G HA2 -0.066 3.894 3.960 0.000 0.000 0.521 94 G HA3 -0.066 3.894 3.960 0.000 0.000 0.521 94 G C -3.054 171.547 174.900 -0.498 0.000 1.278 94 G CA -1.422 43.031 45.100 -1.079 0.000 0.965 94 G HN 0.493 nan 8.290 nan 0.000 0.504 95 P HA 0.489 nan 4.420 nan 0.000 0.274 95 P C -1.263 175.667 177.300 -0.617 0.000 1.231 95 P CA 0.052 62.889 63.100 -0.439 0.000 0.790 95 P CB 0.349 31.922 31.700 -0.213 0.000 0.951 96 Y N 0.476 120.642 120.300 -0.223 0.000 2.335 96 Y HA 0.560 5.110 4.550 0.001 0.000 0.338 96 Y C 1.318 176.942 175.900 -0.460 0.000 0.977 96 Y CA 0.246 58.018 58.100 -0.547 0.000 1.114 96 Y CB 1.821 40.005 38.460 -0.459 0.000 1.182 96 Y HN 0.891 nan 8.280 nan 0.000 0.463 97 G N 0.493 109.042 108.800 -0.418 0.000 2.500 97 G HA2 -0.100 3.860 3.960 0.000 0.000 0.209 97 G HA3 -0.100 3.860 3.960 0.000 0.000 0.209 97 G C -1.686 173.198 174.900 -0.028 0.000 1.283 97 G CA -0.950 44.133 45.100 -0.028 0.000 0.960 97 G HN 0.565 nan 8.290 nan 0.000 0.528 98 V N 1.350 121.262 119.914 -0.003 0.000 2.385 98 V HA 0.487 4.608 4.120 0.000 0.000 0.269 98 V C 1.290 177.274 176.094 -0.182 0.000 1.043 98 V CA 0.491 62.746 62.300 -0.074 0.000 0.906 98 V CB 0.803 32.588 31.823 -0.063 0.000 0.995 98 V HN 1.404 nan 8.190 nan 0.000 0.467 99 T N 0.996 115.374 114.554 -0.292 0.000 4.313 99 T HA 0.352 4.702 4.350 0.000 0.000 0.272 99 T C 0.185 174.274 174.700 -1.019 0.000 1.298 99 T CA -0.062 61.627 62.100 -0.684 0.000 1.124 99 T CB -0.181 68.436 68.868 -0.418 0.000 1.352 99 T HN 0.711 nan 8.240 nan 0.000 1.013 100 S N 0.868 116.071 115.700 -0.828 0.000 2.541 100 S HA 0.832 5.302 4.470 0.000 0.000 0.271 100 S C 0.159 174.653 174.600 -0.178 0.000 1.133 100 S CA 0.354 58.259 58.200 -0.492 0.000 0.876 100 S CB 1.374 64.431 63.200 -0.239 0.000 1.105 100 S HN 1.644 nan 8.310 nan 0.000 0.470 101 G N 1.566 110.385 108.800 0.033 0.000 2.384 101 G HA2 0.108 4.069 3.960 0.000 0.000 0.200 101 G HA3 0.108 4.069 3.960 0.000 0.000 0.200 101 G C -0.171 174.916 174.900 0.311 0.000 1.205 101 G CA 0.027 45.223 45.100 0.160 0.000 1.116 101 G HN 1.853 nan 8.290 nan 0.000 0.547 102 T N 2.852 117.563 114.554 0.262 0.000 2.767 102 T HA 0.699 5.049 4.350 0.000 0.000 0.284 102 T C -2.150 172.611 174.700 0.102 0.000 0.973 102 T CA -0.796 61.415 62.100 0.186 0.000 0.996 102 T CB 1.820 70.753 68.868 0.108 0.000 0.927 102 T HN 0.555 nan 8.240 nan 0.000 0.456 103 P HA 0.391 nan 4.420 nan 0.000 0.274 103 P C -0.957 176.262 177.300 -0.136 0.000 1.237 103 P CA -0.367 62.394 63.100 -0.566 0.000 0.793 103 P CB 0.358 31.686 31.700 -0.620 0.000 0.977 104 F N -0.744 119.036 119.950 -0.284 0.000 2.645 104 F HA 0.715 5.243 4.527 0.000 0.000 0.310 104 F C -1.423 174.310 175.800 -0.112 0.000 1.102 104 F CA -0.969 56.950 58.000 -0.135 0.000 0.952 104 F CB 1.910 40.873 39.000 -0.061 0.000 1.326 104 F HN 0.364 nan 8.300 nan 0.000 0.456 105 N N 2.864 121.589 118.700 0.041 0.000 2.446 105 N HA 0.331 5.071 4.740 0.000 0.000 0.272 105 N C -2.564 173.005 175.510 0.098 0.000 1.127 105 N CA -0.662 52.358 53.050 -0.050 0.000 0.896 105 N CB 2.198 40.611 38.487 -0.123 0.000 1.658 105 N HN 1.041 nan 8.380 nan 0.000 0.483 106 L N 1.797 123.089 121.223 0.115 0.000 2.462 106 L HA 0.506 4.846 4.340 0.000 0.000 0.255 106 L C -2.850 174.085 176.870 0.109 0.000 1.076 106 L CA -1.332 53.583 54.840 0.124 0.000 0.920 106 L CB 1.335 43.493 42.059 0.166 0.000 1.214 106 L HN 0.447 nan 8.230 nan 0.000 0.472 107 P HA 0.360 nan 4.420 nan 0.000 0.286 107 P C -0.617 176.734 177.300 0.085 0.000 1.269 107 P CA -0.177 62.969 63.100 0.078 0.000 0.787 107 P CB 1.309 33.040 31.700 0.051 0.000 0.920 108 I N 2.544 123.177 120.570 0.106 0.000 2.354 108 I HA 0.227 4.397 4.170 0.000 0.000 0.286 108 I C 1.562 177.738 176.117 0.098 0.000 1.007 108 I CA -0.218 61.144 61.300 0.103 0.000 1.167 108 I CB 1.507 39.586 38.000 0.132 0.000 1.320 108 I HN 0.400 nan 8.210 nan 0.000 0.458 109 E N 4.206 124.450 120.200 0.073 0.000 2.076 109 E HA -0.063 4.287 4.350 0.000 0.000 0.190 109 E C 0.162 176.801 176.600 0.065 0.000 0.979 109 E CA 0.752 57.191 56.400 0.065 0.000 0.807 109 E CB 0.397 30.125 29.700 0.046 0.000 0.761 109 E HN 0.601 nan 8.360 nan 0.000 0.454 110 N N -0.959 117.773 118.700 0.054 0.000 2.542 110 N HA 0.399 5.140 4.740 0.000 0.000 0.288 110 N C -1.023 174.507 175.510 0.032 0.000 1.115 110 N CA 0.494 53.567 53.050 0.038 0.000 0.924 110 N CB 1.856 40.358 38.487 0.025 0.000 1.526 110 N HN 0.241 nan 8.380 nan 0.000 0.515 111 G N 0.730 109.544 108.800 0.023 0.000 2.346 111 G HA2 0.288 4.249 3.960 0.000 0.000 0.294 111 G HA3 0.288 4.249 3.960 0.000 0.000 0.294 111 G C -2.563 172.357 174.900 0.033 0.000 1.294 111 G CA -0.849 44.263 45.100 0.021 0.000 0.962 111 G HN 0.482 nan 8.290 nan 0.000 0.508 112 L N -0.257 120.995 121.223 0.050 0.000 2.465 112 L HA 0.648 4.988 4.340 0.000 0.000 0.257 112 L C -0.082 176.854 176.870 0.110 0.000 0.988 112 L CA -1.052 53.839 54.840 0.085 0.000 0.827 112 L CB 1.873 43.964 42.059 0.053 0.000 1.397 112 L HN 0.656 nan 8.230 nan 0.000 0.410 113 I N 3.204 123.862 120.570 0.147 0.000 2.416 113 I HA 0.217 4.387 4.170 0.000 0.000 0.288 113 I C 1.018 177.209 176.117 0.123 0.000 1.051 113 I CA 0.054 61.421 61.300 0.112 0.000 1.375 113 I CB 1.163 39.246 38.000 0.138 0.000 1.407 113 I HN 0.483 nan 8.210 nan 0.000 0.516 114 V N 2.675 122.653 119.914 0.107 0.000 3.398 114 V HA 0.698 4.818 4.120 0.000 0.000 0.298 114 V C 0.417 176.609 176.094 0.165 0.000 1.496 114 V CA 0.122 62.518 62.300 0.159 0.000 1.044 114 V CB 0.329 32.213 31.823 0.101 0.000 0.880 114 V HN 0.832 nan 8.190 nan 0.000 0.443 115 G N -0.319 108.539 108.800 0.095 0.000 2.523 115 G HA2 0.637 4.598 3.960 0.000 0.000 0.291 115 G HA3 0.637 4.598 3.960 0.000 0.000 0.291 115 G C -1.975 172.994 174.900 0.116 0.000 1.450 115 G CA -0.618 44.573 45.100 0.152 0.000 0.790 115 G HN 0.072 nan 8.290 nan 0.000 0.496 116 F N 0.119 120.504 119.950 0.726 0.000 2.599 116 F HA 0.770 5.298 4.527 0.000 0.000 0.311 116 F C 0.307 176.498 175.800 0.651 0.000 1.076 116 F CA -0.728 57.707 58.000 0.725 0.000 0.937 116 F CB 3.057 42.588 39.000 0.884 0.000 1.282 116 F HN 0.681 nan 8.300 nan 0.000 0.460 117 K N 0.588 121.302 120.400 0.525 0.000 2.533 117 K HA 0.966 5.286 4.320 0.000 0.000 0.272 117 K C -0.807 175.485 176.600 -0.514 0.000 0.985 117 K CA -0.991 55.266 56.287 -0.050 0.000 0.876 117 K CB 2.639 35.164 32.500 0.041 0.000 1.452 117 K HN 0.895 nan 8.250 nan 0.000 0.439 118 G N -0.027 108.039 108.800 -1.223 0.000 2.513 118 G HA2 0.325 4.285 3.960 0.000 0.000 0.182 118 G HA3 0.325 4.285 3.960 0.000 0.000 0.182 118 G C -1.649 172.577 174.900 -1.122 0.000 1.190 118 G CA -0.053 44.515 45.100 -0.887 0.000 0.987 118 G HN 0.831 nan 8.290 nan 0.000 0.479 119 S N -0.837 114.298 115.700 -0.942 0.000 2.543 119 S HA 0.696 5.166 4.470 0.000 0.000 0.273 119 S C -1.513 172.914 174.600 -0.288 0.000 1.152 119 S CA -0.688 57.154 58.200 -0.596 0.000 0.910 119 S CB 1.025 63.680 63.200 -0.909 0.000 1.105 119 S HN 0.830 nan 8.310 nan 0.000 0.465 120 I N 3.931 124.427 120.570 -0.124 0.000 2.498 120 I HA 0.580 4.751 4.170 0.000 0.000 0.290 120 I C 0.818 176.667 176.117 -0.446 0.000 1.032 120 I CA -0.773 60.420 61.300 -0.178 0.000 1.073 120 I CB 1.912 39.862 38.000 -0.083 0.000 1.251 120 I HN 0.821 nan 8.210 nan 0.000 0.426 121 G N 3.313 111.765 108.800 -0.580 0.000 3.054 121 G HA2 0.112 4.072 3.960 0.000 0.000 0.201 121 G HA3 0.112 4.072 3.960 0.000 0.000 0.201 121 G C 0.333 174.685 174.900 -0.914 0.000 1.694 121 G CA 0.327 44.726 45.100 -1.167 0.000 0.742 121 G HN 0.406 nan 8.290 nan 0.000 0.790 122 Y N -0.213 119.610 120.300 -0.795 0.000 2.200 122 Y HA 0.193 4.743 4.550 0.000 0.000 0.290 122 Y C 1.039 176.377 175.900 -0.936 0.000 1.137 122 Y CA -0.142 57.399 58.100 -0.932 0.000 1.163 122 Y CB 0.009 37.541 38.460 -1.546 0.000 0.988 122 Y HN 0.174 nan 8.280 nan 0.000 0.518 123 W N -1.538 119.808 121.300 0.077 0.000 2.967 123 W HA 0.362 5.022 4.660 0.001 0.000 0.342 123 W C -0.130 176.347 176.519 -0.070 0.000 1.162 123 W CA -1.884 55.488 57.345 0.044 0.000 1.085 123 W CB 0.446 29.986 29.460 0.134 0.000 1.460 123 W HN -0.355 nan 8.180 nan 0.000 0.584 124 M N 2.799 122.501 119.600 0.169 0.000 2.307 124 M HA -0.029 4.451 4.480 0.000 0.000 0.346 124 M C 0.720 177.057 176.300 0.061 0.000 1.552 124 M CA 0.872 56.192 55.300 0.032 0.000 1.116 124 M CB 0.334 32.920 32.600 -0.023 0.000 1.889 124 M HN 0.289 nan 8.290 nan 0.000 0.460 125 D N 4.602 124.976 120.400 -0.044 0.000 2.162 125 D HA -0.017 4.623 4.640 0.000 0.000 0.203 125 D C -0.479 175.920 176.300 0.165 0.000 0.967 125 D CA 1.442 55.468 54.000 0.043 0.000 0.840 125 D CB 0.063 40.849 40.800 -0.024 0.000 0.972 125 D HN 0.700 nan 8.370 nan 0.000 0.482 126 Y N -1.247 119.090 120.300 0.061 0.000 2.732 126 Y HA 0.461 5.011 4.550 0.000 0.000 0.342 126 Y C -1.677 174.302 175.900 0.132 0.000 1.203 126 Y CA -2.177 55.963 58.100 0.066 0.000 1.092 126 Y CB 0.392 38.840 38.460 -0.020 0.000 1.345 126 Y HN -0.158 nan 8.280 nan 0.000 0.458 127 F N -0.546 119.452 119.950 0.079 0.000 2.654 127 F HA 0.921 5.448 4.527 0.000 0.000 0.308 127 F C -1.583 174.239 175.800 0.037 0.000 1.108 127 F CA -1.231 56.773 58.000 0.006 0.000 0.957 127 F CB 1.812 40.777 39.000 -0.057 0.000 1.309 127 F HN 0.608 nan 8.300 nan 0.000 0.446 128 S N 2.588 118.162 115.700 -0.210 0.000 2.632 128 S HA 0.830 5.300 4.470 0.000 0.000 0.289 128 S C -1.099 173.442 174.600 -0.099 0.000 1.115 128 S CA -0.856 57.169 58.200 -0.291 0.000 0.889 128 S CB 1.955 65.031 63.200 -0.206 0.000 1.116 128 S HN 0.727 nan 8.310 nan 0.000 0.486 129 M N 1.769 121.272 119.600 -0.163 0.000 2.464 129 M HA 0.479 4.959 4.480 0.000 0.000 0.308 129 M C -1.849 174.377 176.300 -0.124 0.000 1.127 129 M CA -0.493 54.760 55.300 -0.079 0.000 0.913 129 M CB 1.813 34.393 32.600 -0.033 0.000 1.689 129 M HN 0.603 nan 8.290 nan 0.000 0.445 130 Y N 3.004 123.242 120.300 -0.105 0.000 2.313 130 Y HA 0.613 5.163 4.550 0.001 0.000 0.332 130 Y C -0.465 175.403 175.900 -0.053 0.000 1.071 130 Y CA -0.371 57.689 58.100 -0.067 0.000 1.169 130 Y CB 0.769 39.195 38.460 -0.056 0.000 1.192 130 Y HN 0.440 nan 8.280 nan 0.000 0.487 131 L N 2.305 123.585 121.223 0.095 0.000 2.354 131 L HA 0.751 5.091 4.340 0.000 0.000 0.269 131 L C -0.142 176.765 176.870 0.061 0.000 1.005 131 L CA -0.631 54.250 54.840 0.067 0.000 0.819 131 L CB 2.191 44.272 42.059 0.036 0.000 1.311 131 L HN 0.552 nan 8.230 nan 0.000 0.423 132 S N 0.660 116.391 115.700 0.052 0.000 2.656 132 S HA 0.715 5.185 4.470 0.000 0.000 0.273 132 S C -0.861 173.753 174.600 0.022 0.000 1.168 132 S CA -0.531 57.690 58.200 0.035 0.000 0.817 132 S CB 1.646 64.868 63.200 0.037 0.000 1.146 132 S HN 0.413 nan 8.310 nan 0.000 0.475 133 L N 0.000 121.229 121.223 0.011 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502