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 1ap2_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRPGASVKL ScTASGFNIK DDFMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANDNTKY APKFQDKATI IADTSSNTAY LQLSSLTSED TAVYYcARRE DATA SEQUENCE VYSYYSPLDV WGAGTTVTVP SGS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.065 0.000 1.382 1 E CA 0.000 56.424 56.400 0.040 0.000 0.976 1 E CB 0.000 29.723 29.700 0.039 0.000 0.812 2 V N 1.495 121.458 119.914 0.082 0.000 2.814 2 V HA 0.345 4.468 4.120 0.004 0.000 0.307 2 V C 0.084 176.254 176.094 0.128 0.000 1.089 2 V CA 0.294 62.685 62.300 0.152 0.000 1.212 2 V CB 0.644 32.521 31.823 0.090 0.000 0.912 2 V HN 0.322 nan 8.190 nan 0.000 0.497 3 Q N 3.258 123.163 119.800 0.175 0.000 2.503 3 Q HA 0.551 4.893 4.340 0.004 0.000 0.268 3 Q C -2.374 173.691 176.000 0.110 0.000 0.982 3 Q CA -0.885 54.988 55.803 0.116 0.000 0.907 3 Q CB 1.975 30.754 28.738 0.070 0.000 1.467 3 Q HN 0.854 nan 8.270 nan 0.000 0.394 4 L N 3.302 124.576 121.223 0.084 0.000 2.296 4 L HA 0.477 4.820 4.340 0.004 0.000 0.286 4 L C -0.635 176.246 176.870 0.018 0.000 1.023 4 L CA -0.606 54.256 54.840 0.035 0.000 0.812 4 L CB 1.888 43.959 42.059 0.020 0.000 1.223 4 L HN 0.638 nan 8.230 nan 0.000 0.421 5 Q N 4.075 123.867 119.800 -0.013 0.000 2.333 5 Q HA 0.464 4.806 4.340 0.004 0.000 0.265 5 Q C -1.217 174.783 176.000 0.001 0.000 0.989 5 Q CA -0.692 55.112 55.803 0.002 0.000 0.842 5 Q CB 2.260 30.993 28.738 -0.008 0.000 1.262 5 Q HN 0.544 nan 8.270 nan 0.000 0.451 6 Q N 0.892 120.712 119.800 0.035 0.000 2.241 6 Q HA 0.463 4.805 4.340 0.004 0.000 0.262 6 Q C -0.201 175.840 176.000 0.069 0.000 1.014 6 Q CA -0.720 55.121 55.803 0.064 0.000 0.885 6 Q CB 1.822 30.618 28.738 0.097 0.000 1.311 6 Q HN 0.767 nan 8.270 nan 0.000 0.461 7 S N -0.408 115.345 115.700 0.089 0.000 2.641 7 S HA 0.475 4.947 4.470 0.004 0.000 0.261 7 S C 0.506 175.144 174.600 0.062 0.000 1.257 7 S CA -0.591 57.651 58.200 0.070 0.000 0.983 7 S CB 0.377 63.622 63.200 0.075 0.000 0.990 7 S HN 0.708 nan 8.310 nan 0.000 0.572 8 G N -0.569 108.259 108.800 0.047 0.000 2.634 8 G HA2 0.506 4.469 3.960 0.004 0.000 0.255 8 G HA3 0.506 4.469 3.960 0.004 0.000 0.255 8 G C 0.124 175.048 174.900 0.038 0.000 1.205 8 G CA -0.499 44.625 45.100 0.040 0.000 0.884 8 G HN 1.139 nan 8.290 nan 0.000 0.549 9 A N -0.136 122.705 122.820 0.035 0.000 2.483 9 A HA 0.495 4.817 4.320 0.004 0.000 0.238 9 A C 0.300 177.899 177.584 0.024 0.000 1.070 9 A CA 0.346 52.404 52.037 0.034 0.000 0.770 9 A CB 0.384 19.403 19.000 0.031 0.000 1.008 9 A HN 0.661 nan 8.150 nan 0.000 0.497 10 E N -0.012 120.201 120.200 0.022 0.000 2.320 10 E HA 0.687 5.039 4.350 0.004 0.000 0.264 10 E C -1.479 175.128 176.600 0.012 0.000 0.923 10 E CA -0.578 55.827 56.400 0.009 0.000 0.796 10 E CB 1.662 31.355 29.700 -0.011 0.000 1.262 10 E HN 0.408 nan 8.360 nan 0.000 0.428 11 L N 3.521 124.747 121.223 0.005 0.000 2.541 11 L HA 0.479 4.821 4.340 0.004 0.000 0.266 11 L C -1.442 175.427 176.870 -0.001 0.000 0.966 11 L CA -0.672 54.172 54.840 0.007 0.000 0.871 11 L CB 0.992 43.056 42.059 0.009 0.000 1.232 11 L HN 0.513 nan 8.230 nan 0.000 0.408 12 V N 2.459 122.371 119.914 -0.002 0.000 3.158 12 V HA 0.744 4.867 4.120 0.004 0.000 0.315 12 V C -0.084 176.007 176.094 -0.004 0.000 1.148 12 V CA -1.170 61.124 62.300 -0.009 0.000 1.042 12 V CB 2.112 33.923 31.823 -0.020 0.000 1.101 12 V HN 0.643 nan 8.190 nan 0.000 0.448 13 R N 1.641 122.136 120.500 -0.008 0.000 2.486 13 R HA 0.516 4.858 4.340 0.004 0.000 0.286 13 R C -1.857 174.440 176.300 -0.005 0.000 0.999 13 R CA -2.934 53.163 56.100 -0.005 0.000 0.993 13 R CB 0.409 30.705 30.300 -0.007 0.000 1.084 13 R HN 0.526 nan 8.270 nan 0.000 0.487 14 P HA -0.207 nan 4.420 nan 0.000 0.221 14 P C 0.490 177.787 177.300 -0.004 0.000 1.145 14 P CA 1.672 64.772 63.100 0.001 0.000 0.812 14 P CB 0.286 31.987 31.700 0.001 0.000 0.755 15 G N -3.144 105.651 108.800 -0.010 0.000 3.443 15 G HA2 0.437 4.399 3.960 0.004 0.000 0.252 15 G HA3 0.437 4.399 3.960 0.004 0.000 0.252 15 G C 0.558 175.445 174.900 -0.022 0.000 1.015 15 G CA 0.515 45.606 45.100 -0.015 0.000 0.891 15 G HN 0.462 nan 8.290 nan 0.000 0.510 16 A N 0.842 123.648 122.820 -0.024 0.000 2.245 16 A HA 0.653 4.975 4.320 0.004 0.000 0.279 16 A C 0.819 178.376 177.584 -0.044 0.000 1.290 16 A CA 0.707 52.725 52.037 -0.032 0.000 0.819 16 A CB 0.040 19.022 19.000 -0.031 0.000 1.173 16 A HN 1.293 nan 8.150 nan 0.000 0.508 17 S N -1.263 114.403 115.700 -0.055 0.000 2.609 17 S HA 0.489 4.962 4.470 0.004 0.000 0.250 17 S C -0.436 174.111 174.600 -0.088 0.000 1.112 17 S CA -0.165 57.991 58.200 -0.074 0.000 1.102 17 S CB 0.069 63.225 63.200 -0.072 0.000 1.124 17 S HN 1.670 nan 8.310 nan 0.000 0.460 18 V N 0.489 120.337 119.914 -0.109 0.000 3.641 18 V HA 0.718 4.841 4.120 0.004 0.000 0.286 18 V C 0.226 176.233 176.094 -0.144 0.000 1.027 18 V CA -0.590 61.639 62.300 -0.119 0.000 1.032 18 V CB 0.625 32.364 31.823 -0.140 0.000 1.238 18 V HN 1.081 nan 8.190 nan 0.000 0.439 19 K N 0.973 121.294 120.400 -0.133 0.000 2.729 19 K HA 0.461 4.784 4.320 0.004 0.000 0.269 19 K C -1.774 174.784 176.600 -0.071 0.000 1.065 19 K CA -0.637 55.574 56.287 -0.127 0.000 1.000 19 K CB 0.879 33.317 32.500 -0.103 0.000 1.283 19 K HN 0.576 nan 8.250 nan 0.000 0.491 20 L N 2.337 123.481 121.223 -0.132 0.000 2.421 20 L HA 0.544 4.886 4.340 0.004 0.000 0.263 20 L C 0.523 177.479 176.870 0.144 0.000 1.122 20 L CA -0.366 54.460 54.840 -0.024 0.000 0.804 20 L CB 1.014 43.013 42.059 -0.099 0.000 1.150 20 L HN 0.827 nan 8.230 nan 0.000 0.457 21 S N -0.473 115.357 115.700 0.216 0.000 2.568 21 S HA 0.608 5.080 4.470 0.004 0.000 0.293 21 S C -0.602 174.089 174.600 0.151 0.000 1.089 21 S CA -0.792 57.494 58.200 0.142 0.000 0.945 21 S CB 1.871 65.113 63.200 0.071 0.000 1.077 21 S HN 0.717 nan 8.310 nan 0.000 0.485 22 c N 3.130 121.730 118.600 0.000 0.000 2.949 22 c HA 0.597 5.169 4.570 0.004 0.000 0.306 22 c C -0.138 173.853 174.090 -0.165 0.000 1.045 22 c CA -0.165 56.116 56.329 -0.080 0.000 1.414 22 c CB -0.935 41.438 42.510 -0.227 0.000 1.854 22 c HN 0.945 nan 8.230 nan 0.000 0.487 23 T N 4.591 119.062 114.554 -0.139 0.000 2.794 23 T HA 0.541 4.894 4.350 0.004 0.000 0.296 23 T C 0.567 175.160 174.700 -0.177 0.000 0.949 23 T CA 0.072 62.074 62.100 -0.164 0.000 1.101 23 T CB 1.168 69.967 68.868 -0.116 0.000 0.905 23 T HN 1.008 nan 8.240 nan 0.000 0.516 24 A N 2.840 125.492 122.820 -0.280 0.000 2.340 24 A HA 0.636 4.959 4.320 0.004 0.000 0.268 24 A C 0.467 177.842 177.584 -0.349 0.000 1.100 24 A CA -0.597 51.175 52.037 -0.441 0.000 0.803 24 A CB 0.575 18.995 19.000 -0.966 0.000 1.043 24 A HN 0.710 nan 8.150 nan 0.000 0.488 25 S N 0.659 116.212 115.700 -0.244 0.000 2.733 25 S HA 0.553 5.026 4.470 0.004 0.000 0.294 25 S C 0.361 174.970 174.600 0.016 0.000 1.149 25 S CA 0.596 58.735 58.200 -0.102 0.000 1.034 25 S CB 0.355 63.539 63.200 -0.028 0.000 1.015 25 S HN 2.580 nan 8.310 nan 0.000 0.486 26 G N 3.249 112.050 108.800 0.002 0.000 2.144 26 G HA2 -0.084 3.879 3.960 0.004 0.000 0.218 26 G HA3 -0.084 3.879 3.960 0.004 0.000 0.218 26 G C -0.209 174.833 174.900 0.237 0.000 0.988 26 G CA 0.297 45.464 45.100 0.111 0.000 0.659 26 G HN 1.901 nan 8.290 nan 0.000 0.522 27 F N -1.699 118.232 119.950 -0.032 0.000 2.725 27 F HA 0.644 5.173 4.527 0.004 0.000 0.311 27 F C -1.259 174.514 175.800 -0.045 0.000 1.121 27 F CA -1.578 56.399 58.000 -0.039 0.000 0.978 27 F CB 0.440 39.414 39.000 -0.043 0.000 1.274 27 F HN 0.044 nan 8.300 nan 0.000 0.440 28 N N 3.429 122.141 118.700 0.021 0.000 2.422 28 N HA 0.271 5.013 4.740 0.004 0.000 0.264 28 N C 1.126 176.639 175.510 0.006 0.000 1.063 28 N CA -0.384 52.617 53.050 -0.082 0.000 0.959 28 N CB 1.073 39.544 38.487 -0.027 0.000 1.087 28 N HN 0.885 nan 8.380 nan 0.000 0.483 29 I N 1.421 121.909 120.570 -0.135 0.000 2.700 29 I HA -0.172 4.000 4.170 0.004 0.000 0.261 29 I C 1.932 178.075 176.117 0.042 0.000 1.219 29 I CA 0.968 62.272 61.300 0.007 0.000 1.463 29 I CB -0.049 37.898 38.000 -0.088 0.000 1.092 29 I HN 0.491 nan 8.210 nan 0.000 0.452 30 K N 2.292 122.688 120.400 -0.007 0.000 2.059 30 K HA -0.221 4.101 4.320 0.004 0.000 0.212 30 K C 0.830 177.390 176.600 -0.066 0.000 1.050 30 K CA 2.269 58.540 56.287 -0.027 0.000 0.927 30 K CB -0.244 32.230 32.500 -0.044 0.000 0.714 30 K HN 0.620 nan 8.250 nan 0.000 0.447 31 D N 0.556 120.898 120.400 -0.097 0.000 2.561 31 D HA 0.088 4.730 4.640 0.004 0.000 0.232 31 D C -0.788 175.448 176.300 -0.106 0.000 1.198 31 D CA 0.100 53.939 54.000 -0.269 0.000 0.826 31 D CB 0.242 40.856 40.800 -0.310 0.000 0.992 31 D HN 0.173 nan 8.370 nan 0.000 0.490 32 D N -0.369 120.067 120.400 0.059 0.000 2.859 32 D HA 0.265 4.908 4.640 0.004 0.000 0.223 32 D C -1.005 175.481 176.300 0.309 0.000 1.218 32 D CA -0.542 53.542 54.000 0.139 0.000 0.850 32 D CB 1.647 42.571 40.800 0.208 0.000 1.656 32 D HN -0.216 nan 8.370 nan 0.000 0.484 33 F N 1.731 121.676 119.950 -0.007 0.000 2.394 33 F HA 0.452 4.982 4.527 0.003 0.000 0.340 33 F C 0.104 175.840 175.800 -0.107 0.000 1.105 33 F CA -0.669 57.294 58.000 -0.060 0.000 1.124 33 F CB 0.960 39.941 39.000 -0.031 0.000 1.145 33 F HN 0.088 nan 8.300 nan 0.000 0.505 34 M N 4.348 123.897 119.600 -0.085 0.000 2.114 34 M HA 0.280 4.762 4.480 0.004 0.000 0.332 34 M C -0.743 175.361 176.300 -0.327 0.000 1.014 34 M CA -0.469 54.735 55.300 -0.159 0.000 0.956 34 M CB 1.071 33.594 32.600 -0.128 0.000 1.551 34 M HN 0.550 nan 8.290 nan 0.000 0.427 35 H N 0.939 119.892 119.070 -0.194 0.000 2.544 35 H HA 0.561 5.119 4.556 0.004 0.000 0.342 35 H C -1.362 173.724 175.328 -0.403 0.000 1.185 35 H CA 0.118 56.068 56.048 -0.163 0.000 1.264 35 H CB 1.364 31.137 29.762 0.018 0.000 1.607 35 H HN 0.619 nan 8.280 nan 0.000 0.550 36 W N 1.821 123.043 121.300 -0.129 0.000 2.687 36 W HA 0.446 5.108 4.660 0.004 0.000 0.328 36 W C -1.096 175.350 176.519 -0.121 0.000 1.012 36 W CA -0.792 56.483 57.345 -0.117 0.000 1.262 36 W CB 1.610 30.969 29.460 -0.169 0.000 1.331 36 W HN 0.474 nan 8.180 nan 0.000 0.433 37 V N 2.179 122.253 119.914 0.267 0.000 2.667 37 V HA 0.699 4.821 4.120 0.004 0.000 0.308 37 V C -0.628 175.612 176.094 0.243 0.000 1.048 37 V CA -1.159 61.304 62.300 0.272 0.000 0.928 37 V CB 1.757 33.861 31.823 0.469 0.000 1.004 37 V HN 0.473 nan 8.190 nan 0.000 0.444 38 K N 3.948 124.385 120.400 0.062 0.000 2.221 38 K HA 0.567 4.890 4.320 0.004 0.000 0.258 38 K C -0.805 175.774 176.600 -0.036 0.000 0.944 38 K CA -0.599 55.582 56.287 -0.177 0.000 0.823 38 K CB 1.837 34.163 32.500 -0.290 0.000 1.113 38 K HN 0.926 nan 8.250 nan 0.000 0.431 39 Q N 4.705 124.439 119.800 -0.111 0.000 2.558 39 Q HA 0.219 4.562 4.340 0.004 0.000 0.252 39 Q C -0.894 175.079 176.000 -0.045 0.000 1.015 39 Q CA -0.831 54.981 55.803 0.015 0.000 0.720 39 Q CB 0.844 29.680 28.738 0.163 0.000 1.215 39 Q HN 0.527 nan 8.270 nan 0.000 0.500 40 R N 3.619 124.110 120.500 -0.015 0.000 2.640 40 R HA 0.026 4.369 4.340 0.004 0.000 0.270 40 R C -1.666 174.639 176.300 0.010 0.000 1.024 40 R CA -1.069 55.028 56.100 -0.005 0.000 1.085 40 R CB 0.216 30.535 30.300 0.032 0.000 0.963 40 R HN 0.566 nan 8.270 nan 0.000 0.426 41 P HA -0.199 nan 4.420 nan 0.000 0.218 41 P C -0.050 177.262 177.300 0.021 0.000 1.154 41 P CA 1.655 64.764 63.100 0.016 0.000 0.872 41 P CB 0.208 31.918 31.700 0.017 0.000 0.790 42 E N -0.296 119.918 120.200 0.023 0.000 3.012 42 E HA 0.395 4.748 4.350 0.004 0.000 0.228 42 E C 0.215 176.833 176.600 0.029 0.000 1.184 42 E CA -0.675 55.739 56.400 0.024 0.000 1.407 42 E CB 0.083 29.797 29.700 0.022 0.000 1.438 42 E HN 0.269 nan 8.360 nan 0.000 0.435 43 Q N -0.419 119.400 119.800 0.032 0.000 2.869 43 Q HA 0.587 4.930 4.340 0.004 0.000 0.322 43 Q C -0.703 175.324 176.000 0.045 0.000 0.832 43 Q CA -0.714 55.114 55.803 0.041 0.000 0.791 43 Q CB 0.921 29.690 28.738 0.052 0.000 1.412 43 Q HN 0.394 nan 8.270 nan 0.000 0.483 44 G N 0.057 108.890 108.800 0.055 0.000 2.583 44 G HA2 0.576 4.538 3.960 0.004 0.000 0.280 44 G HA3 0.576 4.538 3.960 0.004 0.000 0.280 44 G C -0.735 174.216 174.900 0.085 0.000 1.376 44 G CA -0.782 44.352 45.100 0.057 0.000 1.043 44 G HN 0.430 nan 8.290 nan 0.000 0.538 45 L N -0.290 120.989 121.223 0.094 0.000 2.395 45 L HA 0.459 4.802 4.340 0.004 0.000 0.269 45 L C 0.209 177.198 176.870 0.198 0.000 1.133 45 L CA -0.071 54.857 54.840 0.148 0.000 0.812 45 L CB 1.006 43.145 42.059 0.134 0.000 1.125 45 L HN 0.410 nan 8.230 nan 0.000 0.452 46 E N 1.127 121.471 120.200 0.239 0.000 2.244 46 E HA 0.139 4.492 4.350 0.004 0.000 0.260 46 E C -1.628 175.166 176.600 0.324 0.000 0.884 46 E CA -0.720 55.862 56.400 0.305 0.000 0.777 46 E CB 1.691 31.598 29.700 0.344 0.000 1.197 46 E HN 0.424 nan 8.360 nan 0.000 0.416 47 W N 5.047 126.470 121.300 0.205 0.000 2.210 47 W HA 0.146 4.808 4.660 0.004 0.000 0.330 47 W C 0.116 176.716 176.519 0.135 0.000 1.334 47 W CA 0.327 57.776 57.345 0.173 0.000 1.227 47 W CB 0.427 29.996 29.460 0.181 0.000 1.178 47 W HN 0.636 nan 8.180 nan 0.000 0.560 48 I N 4.136 124.369 120.570 -0.562 0.000 4.032 48 I HA 0.392 4.564 4.170 0.004 0.000 0.313 48 I C 1.248 176.886 176.117 -0.799 0.000 1.272 48 I CA 0.647 61.538 61.300 -0.683 0.000 1.307 48 I CB -0.068 37.505 38.000 -0.712 0.000 1.155 48 I HN 0.606 nan 8.210 nan 0.000 0.431 49 G N 1.453 109.294 108.800 -1.598 0.000 2.362 49 G HA2 0.354 4.317 3.960 0.004 0.000 0.288 49 G HA3 0.354 4.317 3.960 0.004 0.000 0.288 49 G C -1.583 172.768 174.900 -0.914 0.000 1.305 49 G CA -0.747 43.390 45.100 -1.604 0.000 0.910 49 G HN 0.254 nan 8.290 nan 0.000 0.518 50 R N -1.407 118.741 120.500 -0.587 0.000 2.733 50 R HA 0.867 5.210 4.340 0.004 0.000 0.272 50 R C -1.406 174.636 176.300 -0.431 0.000 1.029 50 R CA -0.903 54.932 56.100 -0.442 0.000 0.888 50 R CB 1.206 31.136 30.300 -0.616 0.000 1.251 50 R HN 1.308 nan 8.270 nan 0.000 0.464 51 I N 0.107 120.429 120.570 -0.413 0.000 2.894 51 I HA 0.400 4.573 4.170 0.004 0.000 0.302 51 I C -1.313 174.498 176.117 -0.510 0.000 1.188 51 I CA -0.905 60.164 61.300 -0.385 0.000 1.014 51 I CB 2.600 40.479 38.000 -0.201 0.000 1.242 51 I HN 0.794 nan 8.210 nan 0.000 0.430 52 D N 7.849 127.944 120.400 -0.508 0.000 2.456 52 D HA 0.326 4.968 4.640 0.004 0.000 0.219 52 D C -1.889 174.320 176.300 -0.151 0.000 1.126 52 D CA -2.233 51.500 54.000 -0.445 0.000 0.890 52 D CB 1.594 42.162 40.800 -0.387 0.000 1.025 52 D HN 0.208 nan 8.370 nan 0.000 0.511 53 P HA -0.214 nan 4.420 nan 0.000 0.217 53 P C 1.074 178.369 177.300 -0.010 0.000 1.151 53 P CA 1.500 64.582 63.100 -0.031 0.000 0.849 53 P CB 0.282 31.974 31.700 -0.015 0.000 0.787 54 A N 0.490 123.316 122.820 0.010 0.000 1.883 54 A HA -0.210 4.113 4.320 0.004 0.000 0.217 54 A C 1.737 179.336 177.584 0.025 0.000 1.186 54 A CA 2.169 54.222 52.037 0.027 0.000 0.624 54 A CB -1.189 17.846 19.000 0.059 0.000 0.822 54 A HN 0.324 nan 8.150 nan 0.000 0.444 55 N N -1.603 117.107 118.700 0.017 0.000 2.184 55 N HA 0.110 4.852 4.740 0.004 0.000 0.206 55 N C -0.767 174.738 175.510 -0.008 0.000 1.151 55 N CA 0.674 53.732 53.050 0.014 0.000 0.878 55 N CB 0.073 38.578 38.487 0.030 0.000 1.014 55 N HN 0.357 nan 8.380 nan 0.000 0.512 56 D N 0.823 121.207 120.400 -0.028 0.000 2.811 56 D HA -0.206 4.436 4.640 0.004 0.000 0.231 56 D C -0.582 175.690 176.300 -0.045 0.000 1.157 56 D CA 0.717 54.697 54.000 -0.034 0.000 0.716 56 D CB -1.417 39.379 40.800 -0.007 0.000 1.077 56 D HN 0.551 nan 8.370 nan 0.000 0.428 57 N N 0.087 118.738 118.700 -0.081 0.000 2.408 57 N HA 0.326 5.068 4.740 0.004 0.000 0.257 57 N C -0.024 175.397 175.510 -0.149 0.000 1.064 57 N CA 0.095 53.097 53.050 -0.079 0.000 0.952 57 N CB 0.847 39.294 38.487 -0.065 0.000 1.093 57 N HN 0.124 nan 8.380 nan 0.000 0.490 58 T N 0.677 115.180 114.554 -0.086 0.000 2.892 58 T HA 0.562 4.914 4.350 0.004 0.000 0.280 58 T C -0.463 174.169 174.700 -0.113 0.000 1.004 58 T CA -0.753 61.248 62.100 -0.165 0.000 0.950 58 T CB 1.092 69.893 68.868 -0.112 0.000 1.309 58 T HN 0.368 nan 8.240 nan 0.000 0.592 59 K N 0.675 120.925 120.400 -0.249 0.000 2.575 59 K HA 0.263 4.586 4.320 0.004 0.000 0.271 59 K C -2.128 174.359 176.600 -0.189 0.000 1.013 59 K CA -0.370 55.910 56.287 -0.011 0.000 0.939 59 K CB 1.521 34.105 32.500 0.141 0.000 1.328 59 K HN 0.767 nan 8.250 nan 0.000 0.450 60 Y N -0.054 120.295 120.300 0.081 0.000 2.602 60 Y HA 0.645 5.197 4.550 0.004 0.000 0.330 60 Y C 0.522 176.550 175.900 0.213 0.000 1.114 60 Y CA -0.945 57.171 58.100 0.027 0.000 1.182 60 Y CB 1.489 39.969 38.460 0.034 0.000 1.305 60 Y HN 0.564 nan 8.280 nan 0.000 0.502 61 A N 2.129 125.201 122.820 0.420 0.000 2.289 61 A HA 0.415 4.738 4.320 0.004 0.000 0.298 61 A C -1.873 175.913 177.584 0.337 0.000 1.208 61 A CA -1.612 50.723 52.037 0.496 0.000 0.845 61 A CB 0.156 19.547 19.000 0.652 0.000 1.125 61 A HN 0.586 nan 8.150 nan 0.000 0.517 62 P HA -0.269 nan 4.420 nan 0.000 0.226 62 P C 0.971 178.284 177.300 0.022 0.000 1.154 62 P CA 1.699 64.868 63.100 0.114 0.000 0.901 62 P CB 0.201 31.955 31.700 0.089 0.000 0.788 63 K N -1.742 118.616 120.400 -0.069 0.000 2.148 63 K HA -0.040 4.283 4.320 0.004 0.000 0.204 63 K C 1.427 177.773 176.600 -0.424 0.000 1.050 63 K CA 1.121 57.217 56.287 -0.318 0.000 0.942 63 K CB -0.810 31.361 32.500 -0.549 0.000 0.724 63 K HN 0.238 nan 8.250 nan 0.000 0.446 64 F N 1.138 121.135 119.950 0.078 0.000 2.639 64 F HA 0.218 4.748 4.527 0.004 0.000 0.300 64 F C 0.167 175.954 175.800 -0.021 0.000 1.109 64 F CA -0.441 57.592 58.000 0.055 0.000 1.335 64 F CB -0.148 38.913 39.000 0.103 0.000 1.014 64 F HN -0.180 nan 8.300 nan 0.000 0.537 65 Q N 1.154 120.987 119.800 0.055 0.000 2.313 65 Q HA 0.059 4.402 4.340 0.004 0.000 0.266 65 Q C 0.732 176.643 176.000 -0.149 0.000 0.989 65 Q CA 0.789 56.527 55.803 -0.107 0.000 0.890 65 Q CB 0.838 29.551 28.738 -0.040 0.000 1.200 65 Q HN 0.502 nan 8.270 nan 0.000 0.396 66 D N 1.170 121.408 120.400 -0.271 0.000 2.394 66 D HA -0.313 4.330 4.640 0.004 0.000 0.169 66 D C 1.029 177.250 176.300 -0.131 0.000 1.214 66 D CA 2.160 56.045 54.000 -0.192 0.000 1.131 66 D CB -0.563 40.166 40.800 -0.119 0.000 1.157 66 D HN 0.631 nan 8.370 nan 0.000 0.455 67 K N 0.825 121.176 120.400 -0.083 0.000 2.044 67 K HA 0.305 4.627 4.320 0.004 0.000 0.204 67 K C 0.802 177.388 176.600 -0.022 0.000 1.049 67 K CA 1.146 57.424 56.287 -0.015 0.000 0.945 67 K CB 0.056 32.595 32.500 0.066 0.000 0.724 67 K HN 0.330 nan 8.250 nan 0.000 0.440 68 A N 0.001 122.809 122.820 -0.021 0.000 2.288 68 A HA 0.665 4.988 4.320 0.004 0.000 0.328 68 A C -1.024 176.510 177.584 -0.083 0.000 1.123 68 A CA -0.608 51.410 52.037 -0.032 0.000 0.861 68 A CB 1.536 20.569 19.000 0.054 0.000 1.272 68 A HN 0.290 nan 8.150 nan 0.000 0.490 69 T N 0.594 115.136 114.554 -0.020 0.000 3.105 69 T HA 0.490 4.843 4.350 0.004 0.000 0.321 69 T C -0.947 173.768 174.700 0.025 0.000 1.135 69 T CA -0.028 62.096 62.100 0.040 0.000 1.053 69 T CB 0.790 69.623 68.868 -0.057 0.000 1.133 69 T HN 0.451 nan 8.240 nan 0.000 0.463 70 I N 3.477 124.121 120.570 0.122 0.000 2.354 70 I HA 0.451 4.623 4.170 0.004 0.000 0.286 70 I C -0.747 175.399 176.117 0.048 0.000 1.007 70 I CA -0.776 60.522 61.300 -0.005 0.000 1.167 70 I CB 0.984 38.939 38.000 -0.076 0.000 1.320 70 I HN 0.499 nan 8.210 nan 0.000 0.458 71 I N 5.628 126.252 120.570 0.090 0.000 2.498 71 I HA 0.683 4.856 4.170 0.004 0.000 0.301 71 I C 0.240 176.503 176.117 0.244 0.000 0.984 71 I CA -0.193 61.184 61.300 0.129 0.000 1.204 71 I CB 1.796 39.836 38.000 0.066 0.000 1.362 71 I HN 0.563 nan 8.210 nan 0.000 0.471 72 A N 3.311 126.230 122.820 0.165 0.000 2.365 72 A HA 0.684 5.007 4.320 0.004 0.000 0.318 72 A C -1.208 176.463 177.584 0.145 0.000 1.091 72 A CA -0.409 51.708 52.037 0.132 0.000 0.763 72 A CB 1.104 20.127 19.000 0.038 0.000 1.248 72 A HN 0.660 nan 8.150 nan 0.000 0.442 73 D N 2.309 122.786 120.400 0.128 0.000 2.375 73 D HA 0.238 4.880 4.640 0.004 0.000 0.259 73 D C 1.117 177.431 176.300 0.024 0.000 1.235 73 D CA 0.248 54.318 54.000 0.117 0.000 0.924 73 D CB 1.103 42.052 40.800 0.249 0.000 1.143 73 D HN 0.499 nan 8.370 nan 0.000 0.529 74 T N -0.178 114.381 114.554 0.008 0.000 2.788 74 T HA -0.153 4.199 4.350 0.004 0.000 0.268 74 T C 1.877 176.562 174.700 -0.025 0.000 1.044 74 T CA 1.213 63.301 62.100 -0.020 0.000 1.139 74 T CB -0.090 68.770 68.868 -0.013 0.000 0.867 74 T HN 0.244 nan 8.240 nan 0.000 0.454 75 S N 2.566 118.263 115.700 -0.005 0.000 2.370 75 S HA -0.121 4.351 4.470 0.004 0.000 0.226 75 S C 2.288 176.879 174.600 -0.015 0.000 1.033 75 S CA 1.474 59.670 58.200 -0.006 0.000 1.011 75 S CB -0.574 62.631 63.200 0.007 0.000 0.852 75 S HN 0.667 nan 8.310 nan 0.000 0.457 76 S N 1.185 116.881 115.700 -0.007 0.000 2.548 76 S HA 0.207 4.680 4.470 0.004 0.000 0.215 76 S C 0.722 175.277 174.600 -0.076 0.000 0.976 76 S CA -0.076 58.111 58.200 -0.022 0.000 0.908 76 S CB -0.461 62.751 63.200 0.021 0.000 0.781 76 S HN 0.634 nan 8.310 nan 0.000 0.519 77 N N 1.465 120.109 118.700 -0.093 0.000 2.741 77 N HA -0.144 4.598 4.740 0.004 0.000 0.250 77 N C -1.205 174.186 175.510 -0.199 0.000 1.115 77 N CA 0.831 53.787 53.050 -0.158 0.000 0.724 77 N CB -0.904 37.467 38.487 -0.192 0.000 1.090 77 N HN 0.434 nan 8.380 nan 0.000 0.558 78 T N -0.063 114.376 114.554 -0.191 0.000 2.888 78 T HA 0.734 5.086 4.350 0.004 0.000 0.284 78 T C -0.158 174.313 174.700 -0.381 0.000 1.017 78 T CA -0.386 61.522 62.100 -0.321 0.000 1.022 78 T CB 2.277 70.886 68.868 -0.431 0.000 1.013 78 T HN 0.327 nan 8.240 nan 0.000 0.465 79 A N 2.109 124.703 122.820 -0.376 0.000 2.330 79 A HA 0.754 5.077 4.320 0.004 0.000 0.313 79 A C -1.337 176.203 177.584 -0.073 0.000 1.124 79 A CA -0.812 51.133 52.037 -0.154 0.000 0.774 79 A CB 0.505 19.493 19.000 -0.019 0.000 1.198 79 A HN 0.785 nan 8.150 nan 0.000 0.465 80 Y N 0.982 121.405 120.300 0.205 0.000 2.488 80 Y HA 0.688 5.240 4.550 0.004 0.000 0.325 80 Y C 0.132 175.909 175.900 -0.205 0.000 1.204 80 Y CA -1.090 57.061 58.100 0.085 0.000 1.229 80 Y CB 1.569 40.013 38.460 -0.026 0.000 1.274 80 Y HN 0.552 nan 8.280 nan 0.000 0.493 81 L N 2.349 123.339 121.223 -0.388 0.000 2.457 81 L HA 0.365 4.708 4.340 0.004 0.000 0.266 81 L C -1.442 175.136 176.870 -0.487 0.000 0.979 81 L CA -0.447 53.865 54.840 -0.879 0.000 0.857 81 L CB 1.537 42.419 42.059 -1.962 0.000 1.213 81 L HN 0.716 nan 8.230 nan 0.000 0.418 82 Q N 4.231 123.838 119.800 -0.321 0.000 2.368 82 Q HA 0.362 4.705 4.340 0.004 0.000 0.256 82 Q C -1.392 174.476 176.000 -0.220 0.000 0.980 82 Q CA -0.825 54.840 55.803 -0.231 0.000 0.887 82 Q CB 1.760 30.402 28.738 -0.160 0.000 1.221 82 Q HN 0.447 nan 8.270 nan 0.000 0.458 83 L N 3.271 124.357 121.223 -0.229 0.000 2.272 83 L HA 0.350 4.693 4.340 0.004 0.000 0.289 83 L C 0.067 176.864 176.870 -0.123 0.000 1.032 83 L CA 0.143 54.873 54.840 -0.183 0.000 0.810 83 L CB 1.320 43.233 42.059 -0.243 0.000 1.205 83 L HN 0.610 nan 8.230 nan 0.000 0.422 84 S N 1.250 116.898 115.700 -0.088 0.000 2.651 84 S HA 0.552 5.025 4.470 0.004 0.000 0.291 84 S C 0.175 174.747 174.600 -0.046 0.000 1.141 84 S CA -0.428 57.731 58.200 -0.068 0.000 1.027 84 S CB 1.144 64.304 63.200 -0.067 0.000 1.043 84 S HN 0.590 nan 8.310 nan 0.000 0.530 85 S N 1.854 117.530 115.700 -0.041 0.000 3.292 85 S HA -0.105 4.368 4.470 0.004 0.000 0.360 85 S C 0.288 174.878 174.600 -0.017 0.000 0.930 85 S CA -0.021 58.163 58.200 -0.027 0.000 1.317 85 S CB -1.712 61.474 63.200 -0.024 0.000 0.920 85 S HN 0.627 nan 8.310 nan 0.000 0.540 86 L N 1.638 122.849 121.223 -0.019 0.000 2.479 86 L HA 0.436 4.778 4.340 0.004 0.000 0.270 86 L C 1.211 178.087 176.870 0.010 0.000 1.236 86 L CA 1.058 55.897 54.840 -0.003 0.000 0.823 86 L CB -0.091 41.960 42.059 -0.012 0.000 1.098 86 L HN 0.669 nan 8.230 nan 0.000 0.500 87 T N -1.021 113.550 114.554 0.028 0.000 2.853 87 T HA 0.115 4.468 4.350 0.004 0.000 0.311 87 T C 0.853 175.578 174.700 0.041 0.000 1.307 87 T CA -0.440 61.677 62.100 0.028 0.000 1.019 87 T CB 1.473 70.357 68.868 0.025 0.000 1.264 87 T HN 0.455 nan 8.240 nan 0.000 0.497 88 S N 0.592 116.312 115.700 0.033 0.000 2.444 88 S HA -0.186 4.287 4.470 0.004 0.000 0.244 88 S C 1.784 176.413 174.600 0.049 0.000 1.025 88 S CA 1.838 60.060 58.200 0.037 0.000 0.995 88 S CB -0.287 62.929 63.200 0.027 0.000 0.781 88 S HN 0.692 nan 8.310 nan 0.000 0.496 89 E N 0.262 120.495 120.200 0.055 0.000 2.299 89 E HA -0.008 4.344 4.350 0.004 0.000 0.193 89 E C 0.936 177.601 176.600 0.107 0.000 0.998 89 E CA 0.405 56.846 56.400 0.068 0.000 0.851 89 E CB -0.416 29.318 29.700 0.057 0.000 0.795 89 E HN 0.507 nan 8.360 nan 0.000 0.492 90 D N 1.706 122.181 120.400 0.125 0.000 2.371 90 D HA -0.025 4.617 4.640 0.004 0.000 0.221 90 D C 0.004 176.444 176.300 0.233 0.000 0.986 90 D CA 0.537 54.659 54.000 0.203 0.000 0.899 90 D CB -0.031 40.866 40.800 0.161 0.000 0.902 90 D HN 0.021 nan 8.370 nan 0.000 0.530 91 T N 1.568 116.207 114.554 0.143 0.000 2.754 91 T HA 0.433 4.785 4.350 0.004 0.000 0.282 91 T C 0.208 174.958 174.700 0.084 0.000 0.923 91 T CA -0.045 62.129 62.100 0.123 0.000 1.164 91 T CB 0.593 69.505 68.868 0.074 0.000 0.873 91 T HN 0.123 nan 8.240 nan 0.000 0.537 92 A N 3.087 125.951 122.820 0.073 0.000 2.522 92 A HA 0.660 4.982 4.320 0.004 0.000 0.291 92 A C -0.624 176.832 177.584 -0.213 0.000 1.039 92 A CA -0.782 51.189 52.037 -0.109 0.000 0.643 92 A CB 0.652 19.515 19.000 -0.228 0.000 1.310 92 A HN 0.685 nan 8.150 nan 0.000 0.436 93 V N 0.018 119.770 119.914 -0.270 0.000 2.953 93 V HA 0.736 4.859 4.120 0.004 0.000 0.304 93 V C -1.322 174.446 176.094 -0.543 0.000 1.073 93 V CA -0.167 61.968 62.300 -0.275 0.000 1.064 93 V CB 1.186 32.802 31.823 -0.345 0.000 1.047 93 V HN 0.819 nan 8.190 nan 0.000 0.478 94 Y N 4.924 125.103 120.300 -0.201 0.000 2.327 94 Y HA 0.588 5.140 4.550 0.004 0.000 0.325 94 Y C -0.596 175.310 175.900 0.010 0.000 0.999 94 Y CA -0.470 57.627 58.100 -0.004 0.000 1.195 94 Y CB 1.305 39.841 38.460 0.127 0.000 1.132 94 Y HN 0.625 nan 8.280 nan 0.000 0.455 95 Y N 1.695 122.202 120.300 0.345 0.000 2.458 95 Y HA 0.633 5.186 4.550 0.004 0.000 0.322 95 Y C 0.499 176.348 175.900 -0.085 0.000 1.259 95 Y CA -1.289 56.945 58.100 0.223 0.000 1.302 95 Y CB 1.238 39.961 38.460 0.438 0.000 1.314 95 Y HN 0.663 nan 8.280 nan 0.000 0.509 96 c N 0.113 118.568 118.600 -0.241 0.000 2.797 96 c HA 1.022 5.595 4.570 0.004 0.000 0.306 96 c C -0.559 173.180 174.090 -0.586 0.000 1.207 96 c CA -0.877 54.940 56.329 -0.853 0.000 1.507 96 c CB 0.583 42.265 42.510 -1.380 0.000 2.028 96 c HN 1.079 nan 8.230 nan 0.000 0.475 97 A N 2.471 124.905 122.820 -0.644 0.000 2.556 97 A HA 1.031 5.353 4.320 0.004 0.000 0.294 97 A C -0.691 176.699 177.584 -0.323 0.000 1.091 97 A CA -0.783 50.853 52.037 -0.667 0.000 0.704 97 A CB 1.580 19.763 19.000 -1.362 0.000 1.300 97 A HN 1.367 nan 8.150 nan 0.000 0.406 98 R N 0.373 120.724 120.500 -0.250 0.000 2.832 98 R HA 0.889 5.232 4.340 0.004 0.000 0.271 98 R C -0.541 175.688 176.300 -0.119 0.000 0.996 98 R CA -0.635 55.410 56.100 -0.091 0.000 0.977 98 R CB 1.211 31.468 30.300 -0.073 0.000 1.168 98 R HN 0.757 nan 8.270 nan 0.000 0.482 99 R N 1.005 121.479 120.500 -0.044 0.000 2.510 99 R HA 0.199 4.542 4.340 0.004 0.000 0.287 99 R C -1.177 175.045 176.300 -0.130 0.000 1.084 99 R CA -0.453 55.584 56.100 -0.104 0.000 0.934 99 R CB 1.745 32.030 30.300 -0.025 0.000 1.201 99 R HN 0.890 nan 8.270 nan 0.000 0.431 100 E N 4.541 124.626 120.200 -0.192 0.000 2.104 100 E HA 0.018 4.371 4.350 0.004 0.000 0.278 100 E C 1.281 177.788 176.600 -0.155 0.000 1.127 100 E CA -0.094 56.209 56.400 -0.162 0.000 0.897 100 E CB 1.404 31.009 29.700 -0.158 0.000 1.043 100 E HN 0.557 nan 8.360 nan 0.000 0.410 101 V N 0.733 120.553 119.914 -0.158 0.000 2.951 101 V HA -0.129 3.993 4.120 0.004 0.000 0.255 101 V C 1.024 177.145 176.094 0.044 0.000 1.088 101 V CA 0.838 63.013 62.300 -0.208 0.000 1.109 101 V CB -0.587 30.898 31.823 -0.562 0.000 0.724 101 V HN 0.540 nan 8.190 nan 0.000 0.471 102 Y N 2.756 122.970 120.300 -0.144 0.000 2.496 102 Y HA 0.449 5.001 4.550 0.004 0.000 0.313 102 Y C 1.277 177.147 175.900 -0.049 0.000 1.184 102 Y CA -0.517 57.537 58.100 -0.077 0.000 1.275 102 Y CB -0.740 37.696 38.460 -0.040 0.000 1.103 102 Y HN 0.553 nan 8.280 nan 0.000 0.513 103 S N -2.731 113.002 115.700 0.055 0.000 2.536 103 S HA 0.220 4.692 4.470 0.004 0.000 0.298 103 S C 0.758 175.397 174.600 0.066 0.000 1.083 103 S CA -0.789 57.442 58.200 0.052 0.000 0.995 103 S CB 1.189 64.398 63.200 0.016 0.000 1.058 103 S HN 0.240 nan 8.310 nan 0.000 0.488 104 Y N 2.502 122.801 120.300 -0.001 0.000 2.003 104 Y HA -0.183 4.369 4.550 0.003 0.000 0.261 104 Y C 0.397 176.352 175.900 0.092 0.000 1.211 104 Y CA 2.528 60.646 58.100 0.030 0.000 1.098 104 Y CB -0.284 38.201 38.460 0.041 0.000 0.925 104 Y HN 0.848 nan 8.280 nan 0.000 0.498 105 Y N -0.523 119.754 120.300 -0.039 0.000 2.442 105 Y HA 0.505 5.058 4.550 0.004 0.000 0.330 105 Y C -1.341 174.536 175.900 -0.037 0.000 1.100 105 Y CA -1.125 56.895 58.100 -0.133 0.000 1.034 105 Y CB 1.545 39.885 38.460 -0.201 0.000 1.285 105 Y HN -0.130 nan 8.280 nan 0.000 0.440 106 S N 7.881 123.016 115.700 -0.941 0.000 2.614 106 S HA 0.586 5.059 4.470 0.004 0.000 0.288 106 S C -2.719 171.371 174.600 -0.850 0.000 1.137 106 S CA -1.219 56.578 58.200 -0.671 0.000 0.992 106 S CB 1.929 64.922 63.200 -0.345 0.000 1.026 106 S HN 0.523 nan 8.310 nan 0.000 0.486 107 P HA 0.303 nan 4.420 nan 0.000 0.293 107 P C -0.700 176.485 177.300 -0.192 0.000 1.298 107 P CA -0.631 62.299 63.100 -0.284 0.000 0.757 107 P CB 0.422 32.108 31.700 -0.024 0.000 1.262 108 L N 1.564 122.744 121.223 -0.072 0.000 2.512 108 L HA 0.142 4.484 4.340 0.004 0.000 0.247 108 L C 0.789 177.739 176.870 0.135 0.000 1.204 108 L CA 0.610 55.414 54.840 -0.062 0.000 1.153 108 L CB -1.430 40.609 42.059 -0.033 0.000 1.415 108 L HN 0.283 nan 8.230 nan 0.000 0.406 109 D N -0.595 119.825 120.400 0.034 0.000 2.333 109 D HA -0.030 4.613 4.640 0.004 0.000 0.208 109 D C 0.371 176.757 176.300 0.144 0.000 0.984 109 D CA 0.298 54.361 54.000 0.106 0.000 0.873 109 D CB 0.234 41.042 40.800 0.013 0.000 0.935 109 D HN 0.145 nan 8.370 nan 0.000 0.521 110 V N 0.810 120.737 119.914 0.021 0.000 2.334 110 V HA 0.390 4.512 4.120 0.004 0.000 0.281 110 V C -1.033 175.045 176.094 -0.027 0.000 1.016 110 V CA -0.979 61.336 62.300 0.024 0.000 0.832 110 V CB 0.481 32.259 31.823 -0.075 0.000 0.999 110 V HN -0.008 nan 8.190 nan 0.000 0.439 111 W N 2.134 123.402 121.300 -0.055 0.000 2.689 111 W HA 0.751 5.414 4.660 0.005 0.000 0.340 111 W C 0.717 177.229 176.519 -0.012 0.000 1.060 111 W CA -0.416 56.894 57.345 -0.058 0.000 1.218 111 W CB 1.908 31.291 29.460 -0.129 0.000 1.410 111 W HN 0.752 nan 8.180 nan 0.000 0.528 112 G N 0.460 109.393 108.800 0.221 0.000 2.537 112 G HA2 0.431 4.394 3.960 0.004 0.000 0.273 112 G HA3 0.431 4.394 3.960 0.004 0.000 0.273 112 G C 0.749 175.829 174.900 0.301 0.000 1.189 112 G CA -0.096 45.113 45.100 0.181 0.000 0.881 112 G HN 0.748 nan 8.290 nan 0.000 0.535 113 A N -0.204 122.744 122.820 0.215 0.000 2.076 113 A HA 0.433 4.755 4.320 0.004 0.000 0.220 113 A C 1.648 179.411 177.584 0.298 0.000 1.160 113 A CA 1.717 53.889 52.037 0.226 0.000 0.653 113 A CB -0.965 18.116 19.000 0.135 0.000 0.801 113 A HN 2.637 nan 8.150 nan 0.000 0.455 114 G N -2.528 106.427 108.800 0.258 0.000 2.777 114 G HA2 0.076 4.039 3.960 0.004 0.000 0.686 114 G HA3 0.076 4.039 3.960 0.004 0.000 0.686 114 G C -0.421 174.477 174.900 -0.003 0.000 1.177 114 G CA -0.311 44.795 45.100 0.010 0.000 0.775 114 G HN 0.707 nan 8.290 nan 0.000 0.613 115 T N 1.937 116.498 114.554 0.012 0.000 2.823 115 T HA 0.706 5.059 4.350 0.004 0.000 0.279 115 T C 0.306 175.053 174.700 0.078 0.000 0.998 115 T CA -0.150 61.995 62.100 0.074 0.000 0.994 115 T CB 1.717 70.666 68.868 0.135 0.000 0.960 115 T HN 0.728 nan 8.240 nan 0.000 0.448 116 T N 2.867 117.460 114.554 0.064 0.000 2.749 116 T HA 0.500 4.853 4.350 0.004 0.000 0.287 116 T C -0.265 174.496 174.700 0.102 0.000 0.970 116 T CA -0.411 61.733 62.100 0.073 0.000 0.980 116 T CB 0.667 69.557 68.868 0.036 0.000 0.924 116 T HN 0.301 nan 8.240 nan 0.000 0.456 117 V N 4.388 124.404 119.914 0.170 0.000 2.417 117 V HA 0.499 4.621 4.120 0.004 0.000 0.291 117 V C 0.139 176.300 176.094 0.112 0.000 1.024 117 V CA -0.656 61.719 62.300 0.125 0.000 0.861 117 V CB 1.904 33.795 31.823 0.113 0.000 0.985 117 V HN 0.944 nan 8.190 nan 0.000 0.436 118 T N 4.395 118.987 114.554 0.063 0.000 2.809 118 T HA 0.528 4.881 4.350 0.004 0.000 0.284 118 T C -0.497 174.225 174.700 0.037 0.000 0.992 118 T CA -0.403 61.728 62.100 0.052 0.000 0.957 118 T CB 1.567 70.457 68.868 0.038 0.000 0.942 118 T HN 0.297 nan 8.240 nan 0.000 0.439 119 V N 7.074 127.012 119.914 0.041 0.000 2.304 119 V HA 0.326 4.448 4.120 0.004 0.000 0.278 119 V C -1.562 174.547 176.094 0.025 0.000 1.018 119 V CA -1.681 60.636 62.300 0.029 0.000 0.814 119 V CB 1.092 32.934 31.823 0.032 0.000 1.021 119 V HN 0.692 nan 8.190 nan 0.000 0.440 120 P HA 0.070 nan 4.420 nan 0.000 0.339 120 P C 0.684 177.993 177.300 0.014 0.000 1.413 120 P CA 0.482 63.591 63.100 0.016 0.000 0.833 120 P CB 0.445 32.152 31.700 0.012 0.000 2.004 121 S N -3.626 112.080 115.700 0.011 0.000 3.091 121 S HA -0.079 4.394 4.470 0.004 0.000 0.275 121 S C 0.544 175.150 174.600 0.010 0.000 1.306 121 S CA 1.240 59.445 58.200 0.009 0.000 1.083 121 S CB -1.928 61.277 63.200 0.008 0.000 1.313 121 S HN 1.017 nan 8.310 nan 0.000 0.673 122 G N -0.051 108.756 108.800 0.012 0.000 3.321 122 G HA2 0.617 4.579 3.960 0.004 0.000 0.169 122 G HA3 0.617 4.579 3.960 0.004 0.000 0.169 122 G C -0.250 174.657 174.900 0.012 0.000 1.153 122 G CA 0.522 45.629 45.100 0.012 0.000 1.007 122 G HN 0.585 nan 8.290 nan 0.000 0.668 123 S N 0.000 115.708 115.700 0.013 0.000 2.498 123 S HA 0.000 4.473 4.470 0.004 0.000 0.327 123 S CA 0.000 58.207 58.200 0.012 0.000 1.107 123 S CB 0.000 63.208 63.200 0.013 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517