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 3a5l_1_S DATA FIRST_RESID 5 DATA SEQUENCE VEHPEFLKAG KEPGLQIWRV EKFDLVPVPT CLYGDFFTGD AYVILKTVQL DATA SEQUENCE RNGNLQYDLH YWLGNECSQD ESGAAAIFTV QLDDYLNGRA VQHREVQGFE DATA SEQUENCE SATFLGYFKS GLKYKKGGVA SGF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.006 176.094 -0.146 0.000 1.182 5 V CA 0.000 62.183 62.300 -0.196 0.000 1.235 5 V CB 0.000 31.424 31.823 -0.666 0.000 1.184 6 E N 1.381 121.496 120.200 -0.140 0.000 2.501 6 E HA 0.150 4.498 4.350 -0.003 0.000 0.201 6 E C 0.508 177.036 176.600 -0.121 0.000 1.016 6 E CA -0.331 56.024 56.400 -0.075 0.000 0.920 6 E CB 0.277 29.950 29.700 -0.046 0.000 1.023 6 E HN 0.713 nan 8.360 nan 0.000 0.474 7 H N 1.813 120.691 119.070 -0.320 0.000 3.157 7 H HA -0.035 4.520 4.556 -0.003 0.000 0.299 7 H C -1.688 173.555 175.328 -0.143 0.000 0.961 7 H CA -0.979 54.898 56.048 -0.286 0.000 1.428 7 H CB 0.958 30.413 29.762 -0.511 0.000 1.459 7 H HN 0.000 nan 8.280 nan 0.000 0.566 8 P HA -0.185 nan 4.420 nan 0.000 0.217 8 P C 1.172 178.564 177.300 0.154 0.000 1.148 8 P CA 1.217 64.302 63.100 -0.025 0.000 0.834 8 P CB 0.405 32.053 31.700 -0.088 0.000 0.783 9 E N -1.943 118.489 120.200 0.386 0.000 2.216 9 E HA -0.057 4.291 4.350 -0.003 0.000 0.192 9 E C 1.819 178.531 176.600 0.188 0.000 0.988 9 E CA 0.727 57.333 56.400 0.342 0.000 0.834 9 E CB -0.632 29.233 29.700 0.275 0.000 0.772 9 E HN 0.308 nan 8.360 nan 0.000 0.479 10 F N 0.940 120.757 119.950 -0.222 0.000 2.186 10 F HA -0.048 4.478 4.527 -0.003 0.000 0.299 10 F C 2.286 177.868 175.800 -0.363 0.000 1.090 10 F CA 0.560 58.236 58.000 -0.539 0.000 1.307 10 F CB -0.676 37.747 39.000 -0.961 0.000 1.019 10 F HN -0.037 nan 8.300 nan 0.000 0.489 11 L N -0.232 121.027 121.223 0.060 0.000 2.127 11 L HA -0.240 4.099 4.340 -0.003 0.000 0.211 11 L C 2.170 179.143 176.870 0.173 0.000 1.089 11 L CA 1.401 56.337 54.840 0.160 0.000 0.757 11 L CB -0.602 41.538 42.059 0.136 0.000 0.899 11 L HN 0.078 nan 8.230 nan 0.000 0.434 12 K N 0.031 120.538 120.400 0.177 0.000 2.432 12 K HA 0.132 4.450 4.320 -0.003 0.000 0.196 12 K C 0.722 177.461 176.600 0.232 0.000 1.038 12 K CA 0.199 56.608 56.287 0.204 0.000 0.986 12 K CB 0.129 32.772 32.500 0.238 0.000 0.782 12 K HN 0.191 nan 8.250 nan 0.000 0.485 13 A N 0.451 123.399 122.820 0.214 0.000 2.310 13 A HA 0.508 4.826 4.320 -0.003 0.000 0.299 13 A C 0.973 178.667 177.584 0.183 0.000 1.147 13 A CA 0.267 52.446 52.037 0.238 0.000 0.818 13 A CB 0.333 19.367 19.000 0.056 0.000 1.096 13 A HN 0.380 nan 8.150 nan 0.000 0.495 14 G N 1.409 110.346 108.800 0.227 0.000 2.187 14 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.261 14 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.261 14 G C 0.892 175.989 174.900 0.328 0.000 1.000 14 G CA 0.766 46.070 45.100 0.341 0.000 0.718 14 G HN 0.697 nan 8.290 nan 0.000 0.519 15 K N 0.333 120.864 120.400 0.220 0.000 2.103 15 K HA 0.025 4.344 4.320 -0.003 0.000 0.204 15 K C 1.319 178.000 176.600 0.135 0.000 1.052 15 K CA 1.860 58.249 56.287 0.170 0.000 0.945 15 K CB 0.082 32.664 32.500 0.137 0.000 0.722 15 K HN 0.937 nan 8.250 nan 0.000 0.443 16 E N -0.334 119.938 120.200 0.119 0.000 2.445 16 E HA 0.372 4.721 4.350 -0.003 0.000 0.279 16 E C -3.018 173.612 176.600 0.050 0.000 1.018 16 E CA -2.325 54.116 56.400 0.069 0.000 0.816 16 E CB 1.326 31.053 29.700 0.045 0.000 1.356 16 E HN -0.289 nan 8.360 nan 0.000 0.462 17 P HA 0.359 nan 4.420 nan 0.000 0.268 17 P C -0.184 177.103 177.300 -0.022 0.000 1.208 17 P CA 0.728 63.819 63.100 -0.016 0.000 0.777 17 P CB 0.618 32.297 31.700 -0.035 0.000 0.875 18 G N 0.163 108.934 108.800 -0.049 0.000 2.369 18 G HA2 0.311 4.269 3.960 -0.003 0.000 0.307 18 G HA3 0.311 4.269 3.960 -0.003 0.000 0.307 18 G C -2.533 172.311 174.900 -0.095 0.000 1.327 18 G CA -0.763 44.302 45.100 -0.058 0.000 0.963 18 G HN 0.627 nan 8.290 nan 0.000 0.590 19 L N 0.033 121.204 121.223 -0.087 0.000 2.385 19 L HA 0.803 5.142 4.340 -0.003 0.000 0.273 19 L C -0.249 176.594 176.870 -0.044 0.000 0.990 19 L CA -0.390 54.370 54.840 -0.133 0.000 0.821 19 L CB 1.922 43.860 42.059 -0.201 0.000 1.279 19 L HN 0.728 nan 8.230 nan 0.000 0.412 20 Q N 5.286 125.001 119.800 -0.142 0.000 2.377 20 Q HA 0.740 5.078 4.340 -0.003 0.000 0.271 20 Q C -1.407 174.232 176.000 -0.601 0.000 1.077 20 Q CA -0.602 54.974 55.803 -0.378 0.000 0.820 20 Q CB 3.105 31.517 28.738 -0.543 0.000 1.347 20 Q HN 0.567 nan 8.270 nan 0.000 0.444 21 I N 1.226 121.309 120.570 -0.812 0.000 2.534 21 I HA 0.459 4.628 4.170 -0.003 0.000 0.288 21 I C -1.056 174.827 176.117 -0.391 0.000 1.077 21 I CA -0.688 60.307 61.300 -0.509 0.000 1.051 21 I CB 1.453 39.026 38.000 -0.713 0.000 1.234 21 I HN 0.416 nan 8.210 nan 0.000 0.425 22 W N 4.490 125.906 121.300 0.194 0.000 2.781 22 W HA 0.585 5.243 4.660 -0.002 0.000 0.345 22 W C -0.216 176.455 176.519 0.254 0.000 1.085 22 W CA -0.836 56.614 57.345 0.176 0.000 1.198 22 W CB 2.325 31.816 29.460 0.051 0.000 1.423 22 W HN 0.326 nan 8.180 nan 0.000 0.532 23 R N 0.950 121.652 120.500 0.336 0.000 2.514 23 R HA 0.489 4.828 4.340 -0.003 0.000 0.301 23 R C -0.855 175.468 176.300 0.038 0.000 0.962 23 R CA -0.537 55.557 56.100 -0.009 0.000 0.882 23 R CB 1.745 31.964 30.300 -0.135 0.000 1.143 23 R HN 0.270 nan 8.270 nan 0.000 0.452 24 V N 4.396 124.309 119.914 -0.002 0.000 2.479 24 V HA 0.092 4.211 4.120 -0.003 0.000 0.281 24 V C -0.201 175.880 176.094 -0.021 0.000 1.031 24 V CA 0.415 62.753 62.300 0.064 0.000 1.038 24 V CB 0.871 32.757 31.823 0.105 0.000 0.981 24 V HN 0.795 nan 8.190 nan 0.000 0.478 25 E N 4.810 125.017 120.200 0.011 0.000 2.279 25 E HA 0.419 4.767 4.350 -0.003 0.000 0.252 25 E C -0.562 176.026 176.600 -0.021 0.000 0.894 25 E CA -0.818 55.567 56.400 -0.025 0.000 0.785 25 E CB 1.175 30.882 29.700 0.011 0.000 1.237 25 E HN 0.583 nan 8.360 nan 0.000 0.418 26 K N 2.159 122.475 120.400 -0.140 0.000 3.393 26 K HA -0.230 4.088 4.320 -0.003 0.000 0.272 26 K C -0.659 175.952 176.600 0.018 0.000 1.004 26 K CA 0.473 56.657 56.287 -0.172 0.000 0.764 26 K CB -1.590 30.897 32.500 -0.022 0.000 1.373 26 K HN 0.796 nan 8.250 nan 0.000 0.458 27 F N -3.056 116.913 119.950 0.031 0.000 2.973 27 F HA -0.330 4.195 4.527 -0.003 0.000 0.299 27 F C 0.678 176.635 175.800 0.262 0.000 0.737 27 F CA 1.163 59.208 58.000 0.075 0.000 1.151 27 F CB -0.849 38.157 39.000 0.009 0.000 1.440 27 F HN 0.434 nan 8.300 nan 0.000 0.367 28 D N 0.271 120.882 120.400 0.352 0.000 2.374 28 D HA 0.535 5.173 4.640 -0.003 0.000 0.239 28 D C -0.736 175.590 176.300 0.045 0.000 0.991 28 D CA -0.417 53.742 54.000 0.264 0.000 0.960 28 D CB 1.459 42.380 40.800 0.202 0.000 1.284 28 D HN 0.036 nan 8.370 nan 0.000 0.512 29 L N 2.517 123.538 121.223 -0.336 0.000 2.259 29 L HA 0.383 4.721 4.340 -0.003 0.000 0.288 29 L C -0.900 175.958 176.870 -0.020 0.000 1.051 29 L CA -0.689 53.872 54.840 -0.464 0.000 0.824 29 L CB 1.101 42.501 42.059 -1.098 0.000 1.206 29 L HN 0.177 nan 8.230 nan 0.000 0.429 30 V N 6.428 126.434 119.914 0.155 0.000 2.417 30 V HA 0.373 4.491 4.120 -0.003 0.000 0.291 30 V C -1.972 174.342 176.094 0.367 0.000 1.024 30 V CA -1.743 60.706 62.300 0.248 0.000 0.861 30 V CB 1.754 33.673 31.823 0.160 0.000 0.985 30 V HN 0.599 nan 8.190 nan 0.000 0.436 31 P HA 0.102 nan 4.420 nan 0.000 0.268 31 P C -0.443 176.945 177.300 0.147 0.000 1.205 31 P CA 0.104 63.322 63.100 0.197 0.000 0.771 31 P CB 0.927 32.710 31.700 0.137 0.000 0.858 32 V N 5.521 125.509 119.914 0.123 0.000 2.498 32 V HA 0.157 4.276 4.120 -0.003 0.000 0.279 32 V C -1.860 174.366 176.094 0.220 0.000 1.048 32 V CA -1.669 60.757 62.300 0.211 0.000 0.967 32 V CB 0.251 32.210 31.823 0.227 0.000 0.988 32 V HN 0.534 nan 8.190 nan 0.000 0.473 33 P HA 0.015 nan 4.420 nan 0.000 0.261 33 P C 1.171 178.408 177.300 -0.105 0.000 1.183 33 P CA 0.324 63.430 63.100 0.011 0.000 0.761 33 P CB 0.351 32.057 31.700 0.010 0.000 0.785 34 T N -0.793 113.551 114.554 -0.350 0.000 2.897 34 T HA -0.231 4.117 4.350 -0.003 0.000 0.271 34 T C 1.567 175.943 174.700 -0.540 0.000 1.084 34 T CA 1.427 63.000 62.100 -0.878 0.000 1.123 34 T CB -1.348 67.093 68.868 -0.712 0.000 0.865 34 T HN 0.609 nan 8.240 nan 0.000 0.496 35 C N 0.333 119.477 119.300 -0.260 0.000 2.481 35 C HA 0.393 4.851 4.460 -0.003 0.000 0.275 35 C C 2.069 176.990 174.990 -0.115 0.000 1.419 35 C CA -0.541 58.377 59.018 -0.165 0.000 1.773 35 C CB -1.691 25.981 27.740 -0.114 0.000 1.862 35 C HN 0.530 nan 8.230 nan 0.000 0.530 36 L N -0.957 120.221 121.223 -0.075 0.000 2.700 36 L HA 0.295 4.633 4.340 -0.003 0.000 0.234 36 L C 0.127 176.962 176.870 -0.057 0.000 1.156 36 L CA -0.435 54.364 54.840 -0.069 0.000 0.946 36 L CB -0.534 41.492 42.059 -0.057 0.000 1.216 36 L HN 0.206 nan 8.230 nan 0.000 0.493 37 Y N 1.109 121.278 120.300 -0.218 0.000 2.526 37 Y HA 0.311 4.859 4.550 -0.002 0.000 0.330 37 Y C 1.493 177.211 175.900 -0.303 0.000 1.156 37 Y CA 0.429 58.389 58.100 -0.234 0.000 1.419 37 Y CB 0.474 38.883 38.460 -0.085 0.000 1.250 37 Y HN 0.246 nan 8.280 nan 0.000 0.540 38 G N 2.646 111.106 108.800 -0.567 0.000 2.234 38 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.235 38 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.235 38 G C -0.231 174.094 174.900 -0.958 0.000 0.997 38 G CA -0.130 44.438 45.100 -0.888 0.000 0.623 38 G HN 0.534 nan 8.290 nan 0.000 0.514 39 D N 0.920 120.820 120.400 -0.834 0.000 2.393 39 D HA 0.548 5.186 4.640 -0.003 0.000 0.232 39 D C -0.324 175.455 176.300 -0.870 0.000 1.192 39 D CA 0.055 53.660 54.000 -0.659 0.000 0.882 39 D CB 0.005 40.529 40.800 -0.460 0.000 1.038 39 D HN 0.202 nan 8.370 nan 0.000 0.499 40 F N 2.120 121.775 119.950 -0.492 0.000 2.385 40 F HA 0.327 4.852 4.527 -0.002 0.000 0.360 40 F C 0.637 176.414 175.800 -0.039 0.000 1.122 40 F CA -1.032 56.649 58.000 -0.532 0.000 1.090 40 F CB 0.621 38.939 39.000 -1.137 0.000 1.150 40 F HN 0.191 nan 8.300 nan 0.000 0.472 41 F N 2.216 122.406 119.950 0.400 0.000 2.571 41 F HA -0.044 4.481 4.527 -0.003 0.000 0.390 41 F C 1.878 178.006 175.800 0.545 0.000 1.043 41 F CA -0.073 58.180 58.000 0.422 0.000 1.164 41 F CB 0.652 39.881 39.000 0.381 0.000 1.049 41 F HN 0.580 nan 8.300 nan 0.000 0.552 42 T N -0.777 114.129 114.554 0.587 0.000 3.085 42 T HA -0.013 4.336 4.350 -0.003 0.000 0.263 42 T C 1.748 176.589 174.700 0.236 0.000 1.127 42 T CA 0.640 62.969 62.100 0.382 0.000 1.103 42 T CB -0.076 68.899 68.868 0.179 0.000 0.921 42 T HN 0.695 nan 8.240 nan 0.000 0.510 43 G N 0.433 109.388 108.800 0.259 0.000 3.233 43 G HA2 0.301 4.260 3.960 -0.003 0.000 0.227 43 G HA3 0.301 4.260 3.960 -0.003 0.000 0.227 43 G C -0.476 174.488 174.900 0.107 0.000 1.175 43 G CA -0.366 44.806 45.100 0.120 0.000 0.781 43 G HN 0.391 nan 8.290 nan 0.000 0.542 44 D N -0.658 119.894 120.400 0.253 0.000 2.477 44 D HA 0.688 5.327 4.640 -0.003 0.000 0.234 44 D C -0.472 175.993 176.300 0.275 0.000 1.048 44 D CA -0.260 53.858 54.000 0.198 0.000 0.959 44 D CB 2.050 42.943 40.800 0.154 0.000 1.408 44 D HN 0.088 nan 8.370 nan 0.000 0.496 45 A N 0.686 123.574 122.820 0.114 0.000 2.374 45 A HA 0.754 5.072 4.320 -0.003 0.000 0.317 45 A C -1.603 176.101 177.584 0.199 0.000 1.094 45 A CA -0.474 51.713 52.037 0.249 0.000 0.765 45 A CB 0.871 19.954 19.000 0.139 0.000 1.268 45 A HN 0.468 nan 8.150 nan 0.000 0.438 46 Y N -0.296 120.284 120.300 0.466 0.000 2.576 46 Y HA 0.571 5.119 4.550 -0.003 0.000 0.346 46 Y C -0.243 175.941 175.900 0.473 0.000 1.018 46 Y CA -0.865 57.526 58.100 0.484 0.000 1.050 46 Y CB 2.440 41.256 38.460 0.593 0.000 1.280 46 Y HN 0.415 nan 8.280 nan 0.000 0.474 47 V N 3.824 124.128 119.914 0.651 0.000 2.409 47 V HA 0.449 4.567 4.120 -0.003 0.000 0.291 47 V C -0.863 175.641 176.094 0.683 0.000 1.020 47 V CA -0.635 62.024 62.300 0.598 0.000 0.848 47 V CB 1.255 33.328 31.823 0.416 0.000 0.990 47 V HN 0.463 nan 8.190 nan 0.000 0.430 48 I N 5.938 126.892 120.570 0.641 0.000 2.378 48 I HA 0.464 4.632 4.170 -0.003 0.000 0.291 48 I C -0.582 175.865 176.117 0.550 0.000 0.992 48 I CA -0.393 61.249 61.300 0.570 0.000 1.154 48 I CB 1.698 40.137 38.000 0.732 0.000 1.315 48 I HN 0.430 nan 8.210 nan 0.000 0.448 49 L N 7.213 128.691 121.223 0.425 0.000 2.287 49 L HA 0.585 4.923 4.340 -0.003 0.000 0.287 49 L C -0.493 176.488 176.870 0.186 0.000 1.022 49 L CA -0.643 54.417 54.840 0.366 0.000 0.814 49 L CB 0.830 43.136 42.059 0.412 0.000 1.217 49 L HN 0.387 nan 8.230 nan 0.000 0.420 50 K N 3.213 123.719 120.400 0.177 0.000 2.292 50 K HA 0.456 4.774 4.320 -0.003 0.000 0.270 50 K C -0.979 175.661 176.600 0.066 0.000 1.062 50 K CA -0.145 56.097 56.287 -0.075 0.000 0.916 50 K CB 0.475 32.731 32.500 -0.406 0.000 1.166 50 K HN 0.682 nan 8.250 nan 0.000 0.458 51 T N 3.762 118.350 114.554 0.057 0.000 2.728 51 T HA 0.332 4.680 4.350 -0.003 0.000 0.296 51 T C -0.474 174.186 174.700 -0.067 0.000 0.940 51 T CA -0.595 61.529 62.100 0.038 0.000 1.013 51 T CB 0.753 69.699 68.868 0.130 0.000 0.912 51 T HN 0.211 nan 8.240 nan 0.000 0.484 52 V N 3.865 123.716 119.914 -0.104 0.000 2.513 52 V HA 0.359 4.478 4.120 -0.003 0.000 0.299 52 V C 0.176 176.205 176.094 -0.108 0.000 1.035 52 V CA -0.980 61.265 62.300 -0.091 0.000 0.889 52 V CB 1.791 33.576 31.823 -0.062 0.000 0.988 52 V HN 0.773 nan 8.190 nan 0.000 0.440 53 Q N 3.873 123.626 119.800 -0.077 0.000 2.296 53 Q HA 0.418 4.757 4.340 -0.003 0.000 0.263 53 Q C -0.936 175.030 176.000 -0.058 0.000 1.026 53 Q CA 0.375 56.137 55.803 -0.068 0.000 0.912 53 Q CB 0.650 29.361 28.738 -0.045 0.000 1.198 53 Q HN 0.660 nan 8.270 nan 0.000 0.407 54 L N 3.684 124.869 121.223 -0.063 0.000 2.416 54 L HA 0.409 4.748 4.340 -0.003 0.000 0.262 54 L C 1.520 178.372 176.870 -0.030 0.000 1.093 54 L CA -0.558 54.255 54.840 -0.045 0.000 0.801 54 L CB 0.817 42.846 42.059 -0.051 0.000 1.191 54 L HN 0.806 nan 8.230 nan 0.000 0.459 55 R N 0.603 121.091 120.500 -0.020 0.000 2.120 55 R HA -0.155 4.183 4.340 -0.003 0.000 0.234 55 R C 1.325 177.617 176.300 -0.012 0.000 1.123 55 R CA 2.028 58.120 56.100 -0.014 0.000 0.975 55 R CB -0.743 29.552 30.300 -0.009 0.000 0.866 55 R HN 0.799 nan 8.270 nan 0.000 0.446 56 N N -0.743 117.949 118.700 -0.013 0.000 2.381 56 N HA -0.045 4.693 4.740 -0.003 0.000 0.182 56 N C 1.199 176.703 175.510 -0.010 0.000 1.025 56 N CA 0.895 53.939 53.050 -0.010 0.000 0.888 56 N CB 0.118 38.601 38.487 -0.008 0.000 0.965 56 N HN 0.510 nan 8.380 nan 0.000 0.438 57 G N 0.523 109.313 108.800 -0.017 0.000 2.436 57 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.204 57 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.204 57 G C -0.099 174.789 174.900 -0.019 0.000 1.026 57 G CA -0.316 44.776 45.100 -0.013 0.000 0.658 57 G HN 0.350 nan 8.290 nan 0.000 0.499 58 N N 0.872 119.557 118.700 -0.024 0.000 2.453 58 N HA 0.471 5.210 4.740 -0.003 0.000 0.253 58 N C 0.322 175.774 175.510 -0.098 0.000 1.252 58 N CA 0.256 53.282 53.050 -0.041 0.000 0.917 58 N CB 0.414 38.885 38.487 -0.026 0.000 1.117 58 N HN 0.423 nan 8.380 nan 0.000 0.442 59 L N 1.161 122.277 121.223 -0.178 0.000 2.325 59 L HA 0.369 4.707 4.340 -0.003 0.000 0.279 59 L C 0.740 177.269 176.870 -0.568 0.000 1.054 59 L CA -0.671 53.962 54.840 -0.344 0.000 0.804 59 L CB 1.258 43.076 42.059 -0.402 0.000 1.200 59 L HN 0.449 nan 8.230 nan 0.000 0.436 60 Q N 2.122 121.655 119.800 -0.445 0.000 2.230 60 Q HA 0.400 4.738 4.340 -0.003 0.000 0.253 60 Q C -1.871 173.885 176.000 -0.406 0.000 0.919 60 Q CA -0.512 55.087 55.803 -0.340 0.000 0.908 60 Q CB 1.265 29.933 28.738 -0.116 0.000 1.245 60 Q HN 0.576 nan 8.270 nan 0.000 0.437 61 Y N 1.748 122.096 120.300 0.081 0.000 2.361 61 Y HA 0.354 4.902 4.550 -0.003 0.000 0.337 61 Y C -1.138 174.847 175.900 0.142 0.000 0.965 61 Y CA -0.960 57.202 58.100 0.103 0.000 1.091 61 Y CB 2.245 40.760 38.460 0.091 0.000 1.182 61 Y HN 0.685 nan 8.280 nan 0.000 0.450 62 D N 3.042 123.660 120.400 0.364 0.000 2.629 62 D HA 0.443 5.082 4.640 -0.003 0.000 0.250 62 D C -1.580 174.955 176.300 0.392 0.000 1.126 62 D CA -0.417 53.812 54.000 0.381 0.000 0.852 62 D CB 1.918 43.024 40.800 0.510 0.000 1.335 62 D HN 0.147 nan 8.370 nan 0.000 0.518 63 L N 3.443 124.826 121.223 0.267 0.000 2.325 63 L HA 0.368 4.706 4.340 -0.003 0.000 0.281 63 L C -1.081 175.939 176.870 0.250 0.000 1.004 63 L CA -0.582 54.432 54.840 0.290 0.000 0.823 63 L CB 0.868 43.036 42.059 0.183 0.000 1.236 63 L HN 0.520 nan 8.230 nan 0.000 0.415 64 H N 4.998 124.365 119.070 0.495 0.000 2.505 64 H HA 0.352 4.906 4.556 -0.003 0.000 0.338 64 H C -1.207 174.363 175.328 0.404 0.000 1.057 64 H CA -0.399 55.895 56.048 0.411 0.000 1.202 64 H CB 1.477 31.475 29.762 0.394 0.000 1.466 64 H HN 0.560 nan 8.280 nan 0.000 0.499 65 Y N 0.359 120.804 120.300 0.242 0.000 2.331 65 Y HA 0.297 4.845 4.550 -0.003 0.000 0.338 65 Y C -0.789 175.196 175.900 0.140 0.000 0.976 65 Y CA -1.393 56.840 58.100 0.220 0.000 1.137 65 Y CB 0.880 39.434 38.460 0.156 0.000 1.172 65 Y HN 0.497 nan 8.280 nan 0.000 0.478 66 W N 7.160 128.474 121.300 0.025 0.000 2.391 66 W HA 0.648 5.307 4.660 -0.002 0.000 0.311 66 W C -1.798 174.706 176.519 -0.024 0.000 1.087 66 W CA -1.309 55.918 57.345 -0.197 0.000 1.209 66 W CB 1.130 30.362 29.460 -0.379 0.000 1.273 66 W HN 0.596 nan 8.180 nan 0.000 0.482 67 L N 7.619 128.384 121.223 -0.763 0.000 2.294 67 L HA 0.490 4.828 4.340 -0.003 0.000 0.283 67 L C 1.023 177.256 176.870 -1.062 0.000 1.015 67 L CA -1.059 53.417 54.840 -0.607 0.000 0.831 67 L CB 0.782 42.623 42.059 -0.362 0.000 1.217 67 L HN 0.629 nan 8.230 nan 0.000 0.420 68 G N 1.098 109.429 108.800 -0.782 0.000 2.491 68 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.238 68 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.238 68 G C 0.760 175.460 174.900 -0.332 0.000 1.277 68 G CA -0.189 44.567 45.100 -0.575 0.000 0.851 68 G HN 0.822 nan 8.290 nan 0.000 0.573 69 N N 0.532 119.075 118.700 -0.262 0.000 2.258 69 N HA -0.138 4.601 4.740 -0.003 0.000 0.187 69 N C 1.561 177.021 175.510 -0.084 0.000 1.012 69 N CA 1.791 54.750 53.050 -0.153 0.000 0.870 69 N CB 0.125 38.552 38.487 -0.101 0.000 0.977 69 N HN 0.598 nan 8.380 nan 0.000 0.434 70 E N -0.700 119.472 120.200 -0.048 0.000 2.548 70 E HA 0.171 4.519 4.350 -0.003 0.000 0.206 70 E C -0.198 176.393 176.600 -0.015 0.000 1.005 70 E CA -0.305 56.085 56.400 -0.016 0.000 0.951 70 E CB 0.044 29.753 29.700 0.015 0.000 1.035 70 E HN 0.465 nan 8.360 nan 0.000 0.470 71 C N 0.793 120.074 119.300 -0.032 0.000 2.652 71 C HA 0.563 5.021 4.460 -0.003 0.000 0.412 71 C C 1.089 176.053 174.990 -0.043 0.000 1.294 71 C CA -1.216 57.783 59.018 -0.031 0.000 2.127 71 C CB 0.238 27.961 27.740 -0.028 0.000 2.691 71 C HN 0.344 nan 8.230 nan 0.000 0.615 72 S N 1.912 117.577 115.700 -0.058 0.000 2.603 72 S HA 0.162 4.630 4.470 -0.003 0.000 0.268 72 S C 0.863 175.426 174.600 -0.061 0.000 1.317 72 S CA -0.066 58.108 58.200 -0.044 0.000 1.012 72 S CB 0.915 64.077 63.200 -0.063 0.000 0.926 72 S HN 0.989 nan 8.310 nan 0.000 0.539 73 Q N 1.117 120.931 119.800 0.022 0.000 2.152 73 Q HA -0.265 4.073 4.340 -0.003 0.000 0.206 73 Q C 1.626 177.580 176.000 -0.077 0.000 0.985 73 Q CA 2.233 58.065 55.803 0.048 0.000 0.863 73 Q CB -0.390 28.471 28.738 0.205 0.000 0.904 73 Q HN 0.934 nan 8.270 nan 0.000 0.422 74 D N -0.446 119.727 120.400 -0.378 0.000 2.144 74 D HA -0.225 4.413 4.640 -0.003 0.000 0.199 74 D C 1.247 177.304 176.300 -0.404 0.000 0.984 74 D CA 1.443 55.057 54.000 -0.643 0.000 0.834 74 D CB -0.280 39.610 40.800 -1.517 0.000 0.955 74 D HN 0.501 nan 8.370 nan 0.000 0.465 75 E N 0.627 120.633 120.200 -0.324 0.000 2.072 75 E HA -0.111 4.237 4.350 -0.003 0.000 0.190 75 E C 2.466 179.020 176.600 -0.077 0.000 0.982 75 E CA 1.413 57.697 56.400 -0.193 0.000 0.803 75 E CB 0.029 29.638 29.700 -0.151 0.000 0.755 75 E HN 0.422 nan 8.360 nan 0.000 0.453 76 S N 0.292 115.958 115.700 -0.058 0.000 2.387 76 S HA -0.057 4.412 4.470 -0.003 0.000 0.226 76 S C 2.189 176.785 174.600 -0.007 0.000 1.026 76 S CA 0.879 59.080 58.200 0.002 0.000 0.972 76 S CB -0.506 62.689 63.200 -0.008 0.000 0.814 76 S HN 0.294 nan 8.310 nan 0.000 0.477 77 G N 1.435 110.206 108.800 -0.049 0.000 2.408 77 G HA2 0.132 4.090 3.960 -0.003 0.000 0.217 77 G HA3 0.132 4.090 3.960 -0.003 0.000 0.217 77 G C 1.639 176.458 174.900 -0.136 0.000 1.150 77 G CA 0.667 45.727 45.100 -0.066 0.000 0.776 77 G HN 0.753 nan 8.290 nan 0.000 0.542 78 A N 1.027 123.750 122.820 -0.162 0.000 1.930 78 A HA 0.382 4.700 4.320 -0.003 0.000 0.217 78 A C 2.761 180.179 177.584 -0.276 0.000 1.175 78 A CA 1.954 53.791 52.037 -0.333 0.000 0.627 78 A CB -0.603 18.246 19.000 -0.253 0.000 0.815 78 A HN 0.665 nan 8.150 nan 0.000 0.443 79 A N 0.031 122.841 122.820 -0.017 0.000 1.898 79 A HA 0.188 4.506 4.320 -0.003 0.000 0.216 79 A C 2.503 180.023 177.584 -0.107 0.000 1.181 79 A CA 1.959 54.072 52.037 0.126 0.000 0.620 79 A CB -1.018 18.126 19.000 0.240 0.000 0.819 79 A HN 1.001 nan 8.150 nan 0.000 0.442 80 A N 0.072 122.720 122.820 -0.286 0.000 1.908 80 A HA -0.106 4.213 4.320 -0.003 0.000 0.218 80 A C 2.138 179.487 177.584 -0.391 0.000 1.181 80 A CA 1.626 53.278 52.037 -0.642 0.000 0.627 80 A CB -0.619 18.146 19.000 -0.392 0.000 0.818 80 A HN 0.514 nan 8.150 nan 0.000 0.445 81 I N -1.875 118.528 120.570 -0.278 0.000 2.163 81 I HA -0.219 3.950 4.170 -0.003 0.000 0.240 81 I C 2.320 178.356 176.117 -0.135 0.000 1.081 81 I CA 1.355 62.514 61.300 -0.235 0.000 1.353 81 I CB -0.587 37.235 38.000 -0.297 0.000 1.054 81 I HN 0.333 nan 8.210 nan 0.000 0.407 82 F N 1.121 121.026 119.950 -0.075 0.000 2.154 82 F HA -0.280 4.246 4.527 -0.002 0.000 0.301 82 F C 2.726 178.459 175.800 -0.112 0.000 1.087 82 F CA 1.443 59.413 58.000 -0.051 0.000 1.274 82 F CB -0.680 38.276 39.000 -0.074 0.000 1.009 82 F HN 0.077 nan 8.300 nan 0.000 0.485 83 T N -0.292 114.274 114.554 0.020 0.000 2.708 83 T HA -0.153 4.196 4.350 -0.003 0.000 0.266 83 T C 2.105 176.771 174.700 -0.056 0.000 1.037 83 T CA 1.363 63.431 62.100 -0.054 0.000 1.146 83 T CB -0.516 68.246 68.868 -0.177 0.000 0.865 83 T HN 0.026 nan 8.240 nan 0.000 0.435 84 V N 1.609 121.479 119.914 -0.072 0.000 2.343 84 V HA -0.219 3.899 4.120 -0.003 0.000 0.247 84 V C 2.604 178.716 176.094 0.029 0.000 1.051 84 V CA 1.675 63.953 62.300 -0.036 0.000 1.036 84 V CB -0.698 31.093 31.823 -0.053 0.000 0.654 84 V HN 0.521 nan 8.190 nan 0.000 0.451 85 Q N -0.662 119.192 119.800 0.090 0.000 2.079 85 Q HA -0.118 4.220 4.340 -0.003 0.000 0.200 85 Q C 2.357 178.511 176.000 0.257 0.000 0.974 85 Q CA 1.371 57.309 55.803 0.224 0.000 0.840 85 Q CB -0.169 28.782 28.738 0.354 0.000 0.898 85 Q HN 0.530 nan 8.270 nan 0.000 0.430 86 L N 0.600 121.805 121.223 -0.031 0.000 2.093 86 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 86 L C 2.133 178.933 176.870 -0.116 0.000 1.085 86 L CA 0.991 55.596 54.840 -0.392 0.000 0.755 86 L CB -0.265 41.417 42.059 -0.629 0.000 0.904 86 L HN 0.275 nan 8.230 nan 0.000 0.435 87 D N 0.180 120.548 120.400 -0.053 0.000 2.097 87 D HA -0.220 4.418 4.640 -0.003 0.000 0.195 87 D C 1.690 178.005 176.300 0.025 0.000 0.989 87 D CA 1.342 55.331 54.000 -0.019 0.000 0.827 87 D CB 0.048 40.845 40.800 -0.006 0.000 0.966 87 D HN 0.203 nan 8.370 nan 0.000 0.456 88 D N -0.856 119.583 120.400 0.064 0.000 2.123 88 D HA -0.206 4.433 4.640 -0.003 0.000 0.196 88 D C 1.874 178.238 176.300 0.106 0.000 0.992 88 D CA 0.761 54.809 54.000 0.080 0.000 0.833 88 D CB -0.643 40.217 40.800 0.099 0.000 0.954 88 D HN 0.374 nan 8.370 nan 0.000 0.455 89 Y N 0.851 121.176 120.300 0.042 0.000 2.274 89 Y HA -0.080 4.468 4.550 -0.003 0.000 0.290 89 Y C 1.647 177.538 175.900 -0.015 0.000 1.145 89 Y CA 1.120 59.257 58.100 0.062 0.000 1.203 89 Y CB -0.067 38.496 38.460 0.171 0.000 0.984 89 Y HN -0.082 nan 8.280 nan 0.000 0.533 90 L N 1.109 122.334 121.223 0.002 0.000 2.737 90 L HA 0.110 4.448 4.340 -0.003 0.000 0.236 90 L C -0.086 176.761 176.870 -0.038 0.000 1.219 90 L CA 0.259 55.035 54.840 -0.106 0.000 1.021 90 L CB -0.938 40.943 42.059 -0.297 0.000 1.291 90 L HN 0.320 nan 8.230 nan 0.000 0.470 91 N N 0.044 118.720 118.700 -0.040 0.000 2.725 91 N HA -0.228 4.510 4.740 -0.003 0.000 0.249 91 N C 1.012 176.535 175.510 0.022 0.000 1.103 91 N CA 0.571 53.616 53.050 -0.009 0.000 0.707 91 N CB -1.237 37.248 38.487 -0.003 0.000 1.043 91 N HN 0.604 nan 8.380 nan 0.000 0.553 92 G N -0.792 108.023 108.800 0.025 0.000 2.153 92 G HA2 -0.408 3.550 3.960 -0.003 0.000 0.252 92 G HA3 -0.408 3.550 3.960 -0.003 0.000 0.252 92 G C 0.809 175.744 174.900 0.058 0.000 0.994 92 G CA 0.673 45.793 45.100 0.033 0.000 0.698 92 G HN 0.571 nan 8.290 nan 0.000 0.521 93 R N -0.047 120.508 120.500 0.092 0.000 2.276 93 R HA 0.444 4.782 4.340 -0.003 0.000 0.196 93 R C 1.526 177.949 176.300 0.205 0.000 0.961 93 R CA 0.678 56.875 56.100 0.161 0.000 1.024 93 R CB 0.313 30.769 30.300 0.261 0.000 0.940 93 R HN 0.556 nan 8.270 nan 0.000 0.480 94 A N 1.246 124.161 122.820 0.158 0.000 2.331 94 A HA 0.387 4.705 4.320 -0.003 0.000 0.283 94 A C 0.093 177.731 177.584 0.090 0.000 1.142 94 A CA -0.470 51.671 52.037 0.173 0.000 0.812 94 A CB 0.800 19.869 19.000 0.115 0.000 1.074 94 A HN -0.022 nan 8.150 nan 0.000 0.497 95 V N 3.406 123.372 119.914 0.088 0.000 2.530 95 V HA 0.148 4.266 4.120 -0.003 0.000 0.282 95 V C 0.374 176.347 176.094 -0.202 0.000 1.048 95 V CA -0.132 62.136 62.300 -0.053 0.000 0.997 95 V CB 0.738 32.549 31.823 -0.021 0.000 0.987 95 V HN 0.949 nan 8.190 nan 0.000 0.477 96 Q N 4.255 123.894 119.800 -0.267 0.000 2.256 96 Q HA 0.463 4.802 4.340 -0.003 0.000 0.254 96 Q C -0.891 174.865 176.000 -0.406 0.000 0.916 96 Q CA -0.378 55.320 55.803 -0.174 0.000 0.932 96 Q CB 1.265 29.995 28.738 -0.012 0.000 1.207 96 Q HN 0.749 nan 8.270 nan 0.000 0.426 97 H N 1.599 120.665 119.070 -0.005 0.000 2.667 97 H HA 0.290 4.845 4.556 -0.003 0.000 0.353 97 H C -0.906 174.257 175.328 -0.275 0.000 1.072 97 H CA -0.717 55.272 56.048 -0.099 0.000 1.214 97 H CB 1.770 31.420 29.762 -0.187 0.000 1.600 97 H HN 0.440 nan 8.280 nan 0.000 0.527 98 R N 2.572 122.863 120.500 -0.348 0.000 2.210 98 R HA 0.089 4.428 4.340 -0.003 0.000 0.338 98 R C -0.709 175.318 176.300 -0.456 0.000 1.062 98 R CA -0.365 55.208 56.100 -0.878 0.000 0.902 98 R CB 0.405 30.378 30.300 -0.544 0.000 1.050 98 R HN 0.535 nan 8.270 nan 0.000 0.461 99 E N 4.220 124.118 120.200 -0.502 0.000 2.113 99 E HA 0.192 4.540 4.350 -0.003 0.000 0.273 99 E C -0.799 175.505 176.600 -0.494 0.000 0.924 99 E CA -0.632 55.534 56.400 -0.390 0.000 0.764 99 E CB 2.073 31.448 29.700 -0.541 0.000 1.104 99 E HN 0.283 nan 8.360 nan 0.000 0.406 100 V N 3.086 122.788 119.914 -0.352 0.000 2.472 100 V HA 0.126 4.245 4.120 -0.003 0.000 0.290 100 V C 0.601 176.508 176.094 -0.311 0.000 1.037 100 V CA -0.819 61.242 62.300 -0.398 0.000 0.908 100 V CB 1.617 33.297 31.823 -0.238 0.000 0.985 100 V HN 0.623 nan 8.190 nan 0.000 0.454 101 Q N 2.984 122.427 119.800 -0.595 0.000 2.304 101 Q HA 0.177 4.516 4.340 -0.003 0.000 0.315 101 Q C 1.157 177.177 176.000 0.034 0.000 1.075 101 Q CA 1.242 56.856 55.803 -0.316 0.000 0.988 101 Q CB 0.210 28.596 28.738 -0.586 0.000 1.146 101 Q HN 1.267 nan 8.270 nan 0.000 0.383 102 G N 3.543 112.441 108.800 0.163 0.000 2.179 102 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.260 102 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.260 102 G C 0.020 174.654 174.900 -0.443 0.000 0.977 102 G CA 0.263 45.336 45.100 -0.045 0.000 0.641 102 G HN 0.652 nan 8.290 nan 0.000 0.533 103 F N 0.810 120.786 119.950 0.043 0.000 2.790 103 F HA 0.362 4.888 4.527 -0.002 0.000 0.347 103 F C 0.419 176.224 175.800 0.010 0.000 1.252 103 F CA -0.817 57.189 58.000 0.010 0.000 1.109 103 F CB 0.524 39.501 39.000 -0.039 0.000 1.205 103 F HN 0.027 nan 8.300 nan 0.000 0.510 104 E N 1.095 121.403 120.200 0.181 0.000 2.413 104 E HA 0.217 4.566 4.350 -0.003 0.000 0.263 104 E C 0.622 177.301 176.600 0.131 0.000 1.015 104 E CA -0.086 56.405 56.400 0.152 0.000 0.916 104 E CB 0.431 30.311 29.700 0.299 0.000 0.947 104 E HN 0.253 nan 8.360 nan 0.000 0.440 105 S N 1.726 117.485 115.700 0.098 0.000 2.569 105 S HA 0.116 4.584 4.470 -0.003 0.000 0.274 105 S C 1.187 175.819 174.600 0.055 0.000 1.353 105 S CA -0.223 58.022 58.200 0.076 0.000 1.023 105 S CB 1.192 64.430 63.200 0.063 0.000 0.876 105 S HN 0.619 nan 8.310 nan 0.000 0.540 106 A N 2.341 125.176 122.820 0.024 0.000 1.972 106 A HA -0.003 4.315 4.320 -0.003 0.000 0.219 106 A C 2.273 179.812 177.584 -0.075 0.000 1.169 106 A CA 1.876 53.908 52.037 -0.008 0.000 0.635 106 A CB -1.754 17.247 19.000 0.001 0.000 0.810 106 A HN 0.912 nan 8.150 nan 0.000 0.446 107 T N -0.747 113.751 114.554 -0.093 0.000 2.652 107 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 107 T C 1.624 175.951 174.700 -0.621 0.000 1.039 107 T CA 1.667 63.645 62.100 -0.203 0.000 1.153 107 T CB -0.429 68.382 68.868 -0.095 0.000 0.863 107 T HN 0.493 nan 8.240 nan 0.000 0.428 108 F N 1.606 121.104 119.950 -0.754 0.000 2.095 108 F HA -0.037 4.488 4.527 -0.002 0.000 0.298 108 F C 1.945 177.426 175.800 -0.531 0.000 1.104 108 F CA 1.147 58.525 58.000 -1.037 0.000 1.232 108 F CB -0.451 38.203 39.000 -0.576 0.000 0.987 108 F HN 0.046 nan 8.300 nan 0.000 0.475 109 L N -0.233 120.904 121.223 -0.144 0.000 2.131 109 L HA -0.136 4.203 4.340 -0.003 0.000 0.210 109 L C 2.756 179.579 176.870 -0.079 0.000 1.092 109 L CA 1.185 56.012 54.840 -0.022 0.000 0.759 109 L CB -1.509 40.570 42.059 0.033 0.000 0.903 109 L HN 0.319 nan 8.230 nan 0.000 0.435 110 G N -0.982 107.707 108.800 -0.185 0.000 2.479 110 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.220 110 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.220 110 G C 1.224 176.063 174.900 -0.101 0.000 1.115 110 G CA 0.334 45.362 45.100 -0.120 0.000 0.757 110 G HN 0.285 nan 8.290 nan 0.000 0.560 111 Y N -0.188 119.852 120.300 -0.433 0.000 2.421 111 Y HA 0.204 4.752 4.550 -0.003 0.000 0.292 111 Y C 0.511 175.914 175.900 -0.828 0.000 1.136 111 Y CA -0.980 56.677 58.100 -0.738 0.000 1.255 111 Y CB -0.553 37.178 38.460 -1.216 0.000 0.991 111 Y HN 0.114 nan 8.280 nan 0.000 0.552 112 F N 0.059 119.948 119.950 -0.102 0.000 2.308 112 F HA 0.340 4.865 4.527 -0.003 0.000 0.370 112 F C 1.179 176.925 175.800 -0.090 0.000 1.100 112 F CA -0.965 56.966 58.000 -0.116 0.000 1.108 112 F CB 1.165 40.061 39.000 -0.173 0.000 1.293 112 F HN -0.349 nan 8.300 nan 0.000 0.478 113 K N 0.889 121.310 120.400 0.034 0.000 2.057 113 K HA -0.118 4.200 4.320 -0.003 0.000 0.207 113 K C 1.693 178.295 176.600 0.003 0.000 1.049 113 K CA 1.480 57.768 56.287 0.001 0.000 0.931 113 K CB -0.096 32.390 32.500 -0.023 0.000 0.714 113 K HN 0.544 nan 8.250 nan 0.000 0.440 114 S N -0.244 115.460 115.700 0.007 0.000 2.710 114 S HA 0.314 4.783 4.470 -0.003 0.000 0.224 114 S C 0.462 175.045 174.600 -0.029 0.000 0.948 114 S CA -0.188 58.001 58.200 -0.018 0.000 0.949 114 S CB -0.417 62.764 63.200 -0.032 0.000 0.778 114 S HN 0.403 nan 8.310 nan 0.000 0.498 115 G N 1.587 110.385 108.800 -0.003 0.000 2.850 115 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.686 115 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.686 115 G C -0.573 174.266 174.900 -0.102 0.000 1.164 115 G CA -0.560 44.517 45.100 -0.038 0.000 0.826 115 G HN 1.061 nan 8.290 nan 0.000 0.586 116 L N -0.066 121.052 121.223 -0.175 0.000 2.417 116 L HA 0.900 5.238 4.340 -0.003 0.000 0.268 116 L C 0.376 177.037 176.870 -0.350 0.000 1.158 116 L CA -0.562 54.048 54.840 -0.383 0.000 0.819 116 L CB 1.013 42.716 42.059 -0.594 0.000 1.112 116 L HN 0.790 nan 8.230 nan 0.000 0.458 117 K N 2.419 122.615 120.400 -0.339 0.000 2.318 117 K HA 0.464 4.782 4.320 -0.003 0.000 0.249 117 K C -1.552 174.971 176.600 -0.127 0.000 0.942 117 K CA -0.730 55.375 56.287 -0.303 0.000 0.808 117 K CB 1.299 33.667 32.500 -0.220 0.000 1.189 117 K HN 0.747 nan 8.250 nan 0.000 0.428 118 Y N 2.351 122.636 120.300 -0.024 0.000 2.361 118 Y HA 0.306 4.854 4.550 -0.002 0.000 0.332 118 Y C 0.138 176.052 175.900 0.024 0.000 1.101 118 Y CA -0.956 57.176 58.100 0.054 0.000 1.137 118 Y CB 1.618 40.161 38.460 0.139 0.000 1.207 118 Y HN 0.398 nan 8.280 nan 0.000 0.463 119 K N 2.083 122.615 120.400 0.220 0.000 2.501 119 K HA 0.440 4.759 4.320 -0.003 0.000 0.252 119 K C -1.412 175.366 176.600 0.297 0.000 0.934 119 K CA -1.255 55.121 56.287 0.147 0.000 0.797 119 K CB 1.835 34.306 32.500 -0.049 0.000 1.270 119 K HN 0.293 nan 8.250 nan 0.000 0.431 120 K N 1.462 122.026 120.400 0.273 0.000 2.355 120 K HA 0.408 4.726 4.320 -0.003 0.000 0.270 120 K C 0.701 177.527 176.600 0.377 0.000 1.003 120 K CA 1.198 57.651 56.287 0.278 0.000 0.957 120 K CB 0.713 33.319 32.500 0.176 0.000 0.939 120 K HN 1.009 nan 8.250 nan 0.000 0.482 121 G N -0.343 108.611 108.800 0.257 0.000 2.428 121 G HA2 0.283 4.241 3.960 -0.003 0.000 0.202 121 G HA3 0.283 4.241 3.960 -0.003 0.000 0.202 121 G C -0.090 174.690 174.900 -0.200 0.000 1.247 121 G CA 0.092 45.229 45.100 0.062 0.000 1.020 121 G HN 1.085 nan 8.290 nan 0.000 0.529 122 G N -2.742 105.612 108.800 -0.742 0.000 2.340 122 G HA2 0.523 4.481 3.960 -0.003 0.000 0.282 122 G HA3 0.523 4.481 3.960 -0.003 0.000 0.282 122 G C -0.535 174.060 174.900 -0.507 0.000 1.312 122 G CA 0.599 45.142 45.100 -0.929 0.000 0.942 122 G HN 2.120 nan 8.290 nan 0.000 0.495 123 V N 0.777 120.490 119.914 -0.334 0.000 2.732 123 V HA 0.668 4.786 4.120 -0.003 0.000 0.297 123 V C 1.186 177.191 176.094 -0.149 0.000 1.060 123 V CA 0.583 62.767 62.300 -0.193 0.000 1.038 123 V CB 0.947 32.690 31.823 -0.132 0.000 1.003 123 V HN 2.199 nan 8.190 nan 0.000 0.481 124 A N 4.703 127.455 122.820 -0.113 0.000 2.366 124 A HA 0.487 4.805 4.320 -0.003 0.000 0.249 124 A C 0.655 178.169 177.584 -0.116 0.000 1.084 124 A CA 0.550 52.533 52.037 -0.090 0.000 0.794 124 A CB 0.299 19.265 19.000 -0.056 0.000 1.034 124 A HN 1.380 nan 8.150 nan 0.000 0.491 125 S N 0.410 116.046 115.700 -0.107 0.000 2.558 125 S HA 0.243 4.712 4.470 -0.003 0.000 0.287 125 S C 1.388 175.868 174.600 -0.199 0.000 1.321 125 S CA 0.192 58.284 58.200 -0.181 0.000 1.048 125 S CB 0.469 63.621 63.200 -0.080 0.000 0.844 125 S HN 1.300 nan 8.310 nan 0.000 0.512 126 G N 3.399 111.928 108.800 -0.451 0.000 2.712 126 G HA2 0.125 4.083 3.960 -0.003 0.000 0.212 126 G HA3 0.125 4.083 3.960 -0.003 0.000 0.212 126 G C 0.487 175.446 174.900 0.097 0.000 1.142 126 G CA -0.383 44.498 45.100 -0.365 0.000 0.789 126 G HN 0.661 nan 8.290 nan 0.000 0.535 127 F N 0.000 119.972 119.950 0.037 0.000 2.286 127 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 127 F CA 0.000 58.099 58.000 0.165 0.000 1.383 127 F CB 0.000 39.050 39.000 0.083 0.000 1.145 127 F HN 0.000 nan 8.300 nan 0.000 0.574