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 1rz1_1_E DATA FIRST_RESID 2 DATA SEQUENCE DDRLFRNAXG KFATGVTVIT TELNGAVHGX TANAFXSVSL NPKLVLVSIG DATA SEQUENCE EKAKXLEKIQ QSKKYAVNIL SQDQKVLSXN FAGQLEKPVD VQFEELGGLP DATA SEQUENCE VIKDALAQIS CQVVNEVQAG DHTLFIGEVT DIKITEQDPL LFFSGKYHQL DATA SEQUENCE AQ 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.346 176.300 0.077 0.000 2.045 2 D CA 0.000 54.026 54.000 0.043 0.000 0.868 2 D CB 0.000 40.824 40.800 0.040 0.000 0.688 3 D N -0.177 120.263 120.400 0.067 0.000 2.183 3 D HA -0.020 4.620 4.640 -0.000 0.000 0.203 3 D C 1.742 178.126 176.300 0.141 0.000 0.969 3 D CA 0.799 54.865 54.000 0.109 0.000 0.842 3 D CB 0.252 41.095 40.800 0.073 0.000 0.957 3 D HN 0.165 nan 8.370 nan 0.000 0.484 4 R N -0.082 120.470 120.500 0.086 0.000 2.073 4 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 4 R C 2.132 178.467 176.300 0.057 0.000 1.120 4 R CA 0.546 56.683 56.100 0.061 0.000 0.967 4 R CB -0.311 30.010 30.300 0.034 0.000 0.862 4 R HN 0.136 nan 8.270 nan 0.000 0.436 5 L N 0.405 121.671 121.223 0.070 0.000 2.042 5 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 5 L C 1.962 178.888 176.870 0.093 0.000 1.076 5 L CA 1.716 56.594 54.840 0.063 0.000 0.749 5 L CB -0.712 41.386 42.059 0.064 0.000 0.893 5 L HN 0.143 nan 8.230 nan 0.000 0.432 6 F N 0.297 120.242 119.950 -0.009 0.000 2.102 6 F HA -0.189 4.338 4.527 0.000 0.000 0.298 6 F C 2.597 178.393 175.800 -0.008 0.000 1.105 6 F CA 1.720 59.715 58.000 -0.009 0.000 1.239 6 F CB -0.278 38.718 39.000 -0.006 0.000 0.991 6 F HN -0.003 nan 8.300 nan 0.000 0.474 7 R N 0.052 120.533 120.500 -0.031 0.000 2.092 7 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 7 R C 1.982 178.193 176.300 -0.149 0.000 1.119 7 R CA 1.376 57.405 56.100 -0.118 0.000 0.970 7 R CB -0.460 29.850 30.300 0.017 0.000 0.864 7 R HN 0.288 nan 8.270 nan 0.000 0.440 8 N N 0.745 119.383 118.700 -0.103 0.000 2.120 8 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 8 N C 0.718 176.134 175.510 -0.157 0.000 1.024 8 N CA 1.170 54.146 53.050 -0.124 0.000 0.852 8 N CB -0.428 38.011 38.487 -0.080 0.000 1.003 8 N HN 0.181 nan 8.380 nan 0.000 0.424 12 K N 0.374 120.664 120.400 -0.184 0.000 2.432 12 K HA 0.228 4.548 4.320 -0.000 0.000 0.196 12 K C -0.007 176.746 176.600 0.254 0.000 1.038 12 K CA -0.353 55.897 56.287 -0.062 0.000 0.986 12 K CB -0.162 32.341 32.500 0.005 0.000 0.782 12 K HN 0.347 nan 8.250 nan 0.000 0.485 13 F N 1.794 121.774 119.950 0.051 0.000 2.375 13 F HA 0.358 4.885 4.527 0.000 0.000 0.362 13 F C 0.109 176.010 175.800 0.169 0.000 1.129 13 F CA -1.481 56.580 58.000 0.102 0.000 1.154 13 F CB 0.326 39.347 39.000 0.036 0.000 1.205 13 F HN -0.072 nan 8.300 nan 0.000 0.513 14 A N 4.344 127.038 122.820 -0.210 0.000 2.407 14 A HA 0.624 4.944 4.320 -0.000 0.000 0.248 14 A C 0.066 177.455 177.584 -0.325 0.000 1.082 14 A CA 0.370 52.352 52.037 -0.093 0.000 0.785 14 A CB 0.123 19.034 19.000 -0.148 0.000 1.020 14 A HN 0.855 nan 8.150 nan 0.000 0.489 15 T N -0.942 113.589 114.554 -0.038 0.000 2.841 15 T HA 0.708 5.058 4.350 -0.000 0.000 0.296 15 T C 0.403 175.168 174.700 0.109 0.000 1.166 15 T CA -0.127 61.979 62.100 0.011 0.000 1.007 15 T CB 1.105 70.059 68.868 0.143 0.000 1.253 15 T HN 1.340 nan 8.240 nan 0.000 0.511 16 G N -0.295 108.572 108.800 0.112 0.000 2.570 16 G HA2 0.539 4.499 3.960 -0.000 0.000 0.276 16 G HA3 0.539 4.499 3.960 -0.000 0.000 0.276 16 G C -0.906 174.082 174.900 0.146 0.000 1.346 16 G CA -0.624 44.553 45.100 0.127 0.000 1.034 16 G HN 0.941 nan 8.290 nan 0.000 0.512 17 V N -0.194 119.786 119.914 0.111 0.000 2.709 17 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 17 V C 0.264 176.366 176.094 0.013 0.000 1.062 17 V CA -0.348 61.999 62.300 0.080 0.000 0.901 17 V CB 1.562 33.459 31.823 0.124 0.000 1.003 17 V HN 1.197 nan 8.190 nan 0.000 0.425 18 T N 1.097 115.634 114.554 -0.029 0.000 2.930 18 T HA 0.829 5.179 4.350 -0.000 0.000 0.290 18 T C -0.923 173.723 174.700 -0.091 0.000 1.052 18 T CA -0.784 61.255 62.100 -0.102 0.000 1.017 18 T CB 2.002 70.739 68.868 -0.218 0.000 1.137 18 T HN 0.346 nan 8.240 nan 0.000 0.511 19 V N 2.557 122.386 119.914 -0.141 0.000 2.448 19 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 19 V C -0.276 175.702 176.094 -0.195 0.000 1.025 19 V CA -1.058 61.121 62.300 -0.203 0.000 0.859 19 V CB 1.383 32.970 31.823 -0.393 0.000 0.988 19 V HN 0.784 nan 8.190 nan 0.000 0.431 20 I N 4.764 125.239 120.570 -0.158 0.000 2.395 20 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 20 I C 0.594 176.640 176.117 -0.119 0.000 1.023 20 I CA 0.248 61.481 61.300 -0.112 0.000 1.350 20 I CB 1.362 39.287 38.000 -0.125 0.000 1.409 20 I HN 0.785 nan 8.210 nan 0.000 0.507 21 T N 1.630 116.146 114.554 -0.063 0.000 2.893 21 T HA 0.727 5.077 4.350 -0.000 0.000 0.291 21 T C -0.259 174.431 174.700 -0.018 0.000 1.028 21 T CA -0.726 61.331 62.100 -0.071 0.000 0.995 21 T CB 2.697 71.508 68.868 -0.094 0.000 1.051 21 T HN 0.617 nan 8.240 nan 0.000 0.470 22 T N 0.015 114.552 114.554 -0.028 0.000 2.787 22 T HA 0.517 4.867 4.350 -0.000 0.000 0.297 22 T C -2.018 172.668 174.700 -0.023 0.000 1.221 22 T CA -0.633 61.460 62.100 -0.013 0.000 1.006 22 T CB 2.105 70.975 68.868 0.003 0.000 1.328 22 T HN 0.819 nan 8.240 nan 0.000 0.509 23 E N 1.876 122.065 120.200 -0.018 0.000 2.199 23 E HA 0.557 4.907 4.350 -0.000 0.000 0.265 23 E C -1.859 174.759 176.600 0.030 0.000 0.882 23 E CA -0.695 55.697 56.400 -0.014 0.000 0.759 23 E CB 1.622 31.284 29.700 -0.063 0.000 1.148 23 E HN 0.388 nan 8.360 nan 0.000 0.412 24 L N 4.908 126.185 121.223 0.089 0.000 2.406 24 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 24 L C -1.104 175.802 176.870 0.061 0.000 0.980 24 L CA -0.353 54.525 54.840 0.063 0.000 0.831 24 L CB 1.254 43.340 42.059 0.044 0.000 1.253 24 L HN 0.561 nan 8.230 nan 0.000 0.406 25 N N 4.406 123.121 118.700 0.025 0.000 2.650 25 N HA -0.220 4.520 4.740 -0.000 0.000 0.272 25 N C 1.096 176.613 175.510 0.012 0.000 1.058 25 N CA 1.247 54.307 53.050 0.017 0.000 0.765 25 N CB -1.080 37.419 38.487 0.021 0.000 0.902 25 N HN 1.169 nan 8.380 nan 0.000 0.551 26 G N -1.593 107.203 108.800 -0.007 0.000 2.480 26 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 26 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 26 G C 0.296 175.162 174.900 -0.056 0.000 1.073 26 G CA 1.063 46.148 45.100 -0.025 0.000 0.643 26 G HN 1.376 nan 8.290 nan 0.000 0.525 27 A N 0.060 122.850 122.820 -0.050 0.000 2.310 27 A HA 0.744 5.064 4.320 -0.000 0.000 0.299 27 A C 0.126 177.543 177.584 -0.279 0.000 1.147 27 A CA 0.111 52.054 52.037 -0.157 0.000 0.818 27 A CB 1.586 20.515 19.000 -0.118 0.000 1.096 27 A HN 1.103 nan 8.150 nan 0.000 0.495 28 V N 4.371 124.022 119.914 -0.438 0.000 2.407 28 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 28 V C -0.234 175.508 176.094 -0.588 0.000 1.037 28 V CA -0.333 61.672 62.300 -0.493 0.000 0.900 28 V CB 0.797 32.170 31.823 -0.749 0.000 0.983 28 V HN 0.895 nan 8.190 nan 0.000 0.459 29 H N 2.869 121.867 119.070 -0.120 0.000 2.538 29 H HA 0.712 5.268 4.556 -0.000 0.000 0.353 29 H C 0.191 175.510 175.328 -0.015 0.000 1.109 29 H CA -0.225 55.815 56.048 -0.014 0.000 1.192 29 H CB 2.541 32.293 29.762 -0.016 0.000 1.555 29 H HN 0.817 nan 8.280 nan 0.000 0.518 33 A N 2.643 125.464 122.820 0.001 0.000 2.455 33 A HA 0.770 5.090 4.320 -0.000 0.000 0.300 33 A C 0.366 177.974 177.584 0.039 0.000 1.040 33 A CA -0.785 51.268 52.037 0.026 0.000 0.697 33 A CB 1.104 20.125 19.000 0.036 0.000 1.265 33 A HN 0.788 nan 8.150 nan 0.000 0.407 34 N N 0.863 119.605 118.700 0.069 0.000 2.171 34 N HA 0.164 4.904 4.740 -0.000 0.000 0.212 34 N C 0.303 175.933 175.510 0.201 0.000 1.184 34 N CA 0.652 53.780 53.050 0.130 0.000 0.888 34 N CB 0.693 39.250 38.487 0.116 0.000 1.038 34 N HN 0.687 nan 8.380 nan 0.000 0.517 35 A N 0.868 123.792 122.820 0.174 0.000 3.004 35 A HA 0.498 4.818 4.320 -0.000 0.000 0.286 35 A C -0.968 176.750 177.584 0.224 0.000 1.632 35 A CA -0.536 51.600 52.037 0.165 0.000 1.339 35 A CB -1.081 17.981 19.000 0.103 0.000 1.136 35 A HN 0.427 nan 8.150 nan 0.000 0.577 39 V N 2.559 122.425 119.914 -0.080 0.000 2.870 39 V HA 0.527 4.647 4.120 -0.000 0.000 0.232 39 V C 0.910 176.992 176.094 -0.021 0.000 1.161 39 V CA 0.849 63.121 62.300 -0.047 0.000 1.204 39 V CB 0.685 32.491 31.823 -0.028 0.000 1.003 39 V HN 0.794 nan 8.190 nan 0.000 0.499 40 S N -1.195 114.501 115.700 -0.007 0.000 2.548 40 S HA 0.517 4.987 4.470 -0.000 0.000 0.286 40 S C -0.043 174.561 174.600 0.007 0.000 1.098 40 S CA -0.445 57.756 58.200 0.001 0.000 0.930 40 S CB 1.965 65.168 63.200 0.005 0.000 1.070 40 S HN 0.135 nan 8.310 nan 0.000 0.480 41 L N 3.288 124.515 121.223 0.007 0.000 2.189 41 L HA 0.522 4.862 4.340 -0.000 0.000 0.199 41 L C 0.020 176.897 176.870 0.011 0.000 1.074 41 L CA 1.363 56.209 54.840 0.011 0.000 0.783 41 L CB -0.294 41.771 42.059 0.010 0.000 0.955 41 L HN 0.665 nan 8.230 nan 0.000 0.460 42 N N 1.222 119.927 118.700 0.008 0.000 2.569 42 N HA 0.365 5.105 4.740 -0.000 0.000 0.254 42 N C -2.402 173.112 175.510 0.007 0.000 1.004 42 N CA -0.903 52.151 53.050 0.008 0.000 0.904 42 N CB 1.279 39.770 38.487 0.007 0.000 1.165 42 N HN 0.191 nan 8.380 nan 0.000 0.513 43 P HA 0.270 nan 4.420 nan 0.000 0.277 43 P C -0.507 176.801 177.300 0.013 0.000 1.271 43 P CA -0.447 62.659 63.100 0.010 0.000 0.795 43 P CB 1.522 33.228 31.700 0.010 0.000 1.101 44 K N 0.717 121.125 120.400 0.014 0.000 2.278 44 K HA 0.349 4.669 4.320 -0.000 0.000 0.289 44 K C -0.299 176.316 176.600 0.024 0.000 1.080 44 K CA -0.002 56.296 56.287 0.020 0.000 0.934 44 K CB -0.333 32.180 32.500 0.020 0.000 1.093 44 K HN 0.328 nan 8.250 nan 0.000 0.459 45 L N 2.448 123.687 121.223 0.027 0.000 2.370 45 L HA 0.659 4.999 4.340 -0.000 0.000 0.266 45 L C -0.543 176.351 176.870 0.040 0.000 1.002 45 L CA -1.252 53.610 54.840 0.037 0.000 0.818 45 L CB 1.913 43.990 42.059 0.031 0.000 1.325 45 L HN 0.198 nan 8.230 nan 0.000 0.418 46 V N 2.355 122.315 119.914 0.077 0.000 3.078 46 V HA 0.606 4.726 4.120 -0.000 0.000 0.311 46 V C -1.254 174.920 176.094 0.132 0.000 1.138 46 V CA -0.589 61.759 62.300 0.080 0.000 1.007 46 V CB 3.195 35.159 31.823 0.234 0.000 1.045 46 V HN 0.604 nan 8.190 nan 0.000 0.432 47 L N 3.392 124.642 121.223 0.044 0.000 2.422 47 L HA 0.894 5.234 4.340 -0.000 0.000 0.264 47 L C -1.669 175.287 176.870 0.144 0.000 0.984 47 L CA -0.436 54.473 54.840 0.114 0.000 0.819 47 L CB 2.082 44.149 42.059 0.014 0.000 1.330 47 L HN 0.525 nan 8.230 nan 0.000 0.410 48 V N 2.858 122.877 119.914 0.175 0.000 2.823 48 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 48 V C -0.784 175.392 176.094 0.136 0.000 1.072 48 V CA -0.205 62.179 62.300 0.141 0.000 0.937 48 V CB 2.512 34.320 31.823 -0.024 0.000 1.013 48 V HN 0.831 nan 8.190 nan 0.000 0.430 49 S N 5.759 121.548 115.700 0.149 0.000 2.456 49 S HA 0.750 5.220 4.470 -0.000 0.000 0.316 49 S C -0.956 173.814 174.600 0.284 0.000 1.089 49 S CA -0.482 57.832 58.200 0.190 0.000 1.101 49 S CB 0.641 63.917 63.200 0.127 0.000 0.995 49 S HN 0.543 nan 8.310 nan 0.000 0.468 50 I N 3.767 124.512 120.570 0.292 0.000 2.465 50 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 50 I C 0.920 176.981 176.117 -0.094 0.000 1.014 50 I CA -0.675 60.733 61.300 0.180 0.000 1.093 50 I CB 1.928 40.058 38.000 0.216 0.000 1.267 50 I HN 0.744 nan 8.210 nan 0.000 0.431 51 G N 3.596 112.157 108.800 -0.399 0.000 2.441 51 G HA2 0.088 4.048 3.960 -0.000 0.000 0.243 51 G HA3 0.088 4.048 3.960 -0.000 0.000 0.243 51 G C 0.938 175.656 174.900 -0.302 0.000 1.281 51 G CA -0.261 44.370 45.100 -0.780 0.000 0.854 51 G HN 0.899 nan 8.290 nan 0.000 0.560 52 E N 1.366 121.415 120.200 -0.251 0.000 2.209 52 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 52 E C 1.400 177.963 176.600 -0.062 0.000 0.993 52 E CA 1.173 57.513 56.400 -0.100 0.000 0.819 52 E CB -0.036 29.624 29.700 -0.067 0.000 0.745 52 E HN 0.571 nan 8.360 nan 0.000 0.477 53 K N 0.528 120.886 120.400 -0.071 0.000 2.404 53 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 53 K C 0.163 176.745 176.600 -0.029 0.000 1.023 53 K CA 0.153 56.417 56.287 -0.037 0.000 1.094 53 K CB 0.772 33.256 32.500 -0.027 0.000 0.841 53 K HN 0.124 nan 8.250 nan 0.000 0.523 54 A N 2.059 124.856 122.820 -0.039 0.000 2.366 54 A HA 0.182 4.502 4.320 -0.000 0.000 0.272 54 A C 0.012 177.586 177.584 -0.017 0.000 1.135 54 A CA -0.406 51.619 52.037 -0.021 0.000 0.804 54 A CB 0.304 19.292 19.000 -0.021 0.000 1.064 54 A HN 0.129 nan 8.150 nan 0.000 0.499 58 E N 1.198 121.395 120.200 -0.005 0.000 2.077 58 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 58 E C 1.165 177.726 176.600 -0.065 0.000 0.989 58 E CA 1.274 57.665 56.400 -0.015 0.000 0.800 58 E CB -0.328 29.357 29.700 -0.025 0.000 0.746 58 E HN 0.457 nan 8.360 nan 0.000 0.452 59 K N 0.953 121.277 120.400 -0.126 0.000 2.074 59 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 59 K C 2.408 178.923 176.600 -0.142 0.000 1.048 59 K CA 1.241 57.431 56.287 -0.162 0.000 0.926 59 K CB -0.462 31.891 32.500 -0.245 0.000 0.713 59 K HN 0.331 nan 8.250 nan 0.000 0.444 60 I N 1.184 121.623 120.570 -0.218 0.000 2.353 60 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 60 I C 2.512 178.514 176.117 -0.192 0.000 1.119 60 I CA 0.912 62.026 61.300 -0.309 0.000 1.417 60 I CB -0.281 37.261 38.000 -0.764 0.000 1.078 60 I HN 0.215 nan 8.210 nan 0.000 0.421 61 Q N 0.414 120.167 119.800 -0.078 0.000 2.135 61 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 61 Q C 2.195 178.223 176.000 0.046 0.000 0.981 61 Q CA 1.520 57.381 55.803 0.098 0.000 0.856 61 Q CB -0.030 28.797 28.738 0.148 0.000 0.902 61 Q HN 0.612 nan 8.270 nan 0.000 0.425 62 Q N -0.416 119.384 119.800 0.000 0.000 2.061 62 Q HA -0.080 4.260 4.340 -0.000 0.000 0.195 62 Q C 2.319 178.316 176.000 -0.005 0.000 0.967 62 Q CA 1.469 57.271 55.803 -0.002 0.000 0.829 62 Q CB -0.006 28.722 28.738 -0.017 0.000 0.900 62 Q HN 0.342 nan 8.270 nan 0.000 0.450 63 S N 0.485 116.173 115.700 -0.021 0.000 2.423 63 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 63 S C 0.831 175.427 174.600 -0.008 0.000 1.014 63 S CA 0.550 58.740 58.200 -0.016 0.000 0.965 63 S CB 0.031 63.218 63.200 -0.023 0.000 0.785 63 S HN 0.180 nan 8.310 nan 0.000 0.495 64 K N 0.766 121.167 120.400 0.001 0.000 3.130 64 K HA -0.173 4.147 4.320 -0.000 0.000 0.282 64 K C -0.263 176.344 176.600 0.011 0.000 1.145 64 K CA 1.649 57.953 56.287 0.029 0.000 0.831 64 K CB -2.063 30.458 32.500 0.035 0.000 1.226 64 K HN 0.916 nan 8.250 nan 0.000 0.478 65 K N -0.700 119.696 120.400 -0.005 0.000 2.533 65 K HA 0.623 4.942 4.320 -0.000 0.000 0.272 65 K C -0.709 175.903 176.600 0.020 0.000 0.985 65 K CA -1.076 55.179 56.287 -0.053 0.000 0.876 65 K CB 2.073 34.531 32.500 -0.070 0.000 1.452 65 K HN 0.020 nan 8.250 nan 0.000 0.439 66 Y N -2.313 117.952 120.300 -0.058 0.000 2.592 66 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 66 Y C -1.887 173.988 175.900 -0.042 0.000 1.136 66 Y CA -1.194 56.865 58.100 -0.070 0.000 1.042 66 Y CB 1.155 39.557 38.460 -0.096 0.000 1.325 66 Y HN 0.860 nan 8.280 nan 0.000 0.457 67 A N 1.529 124.423 122.820 0.124 0.000 2.340 67 A HA 0.829 5.149 4.320 -0.000 0.000 0.331 67 A C -1.506 176.151 177.584 0.121 0.000 1.140 67 A CA -0.945 51.130 52.037 0.064 0.000 0.801 67 A CB 1.429 20.429 19.000 0.000 0.000 1.234 67 A HN 0.791 nan 8.150 nan 0.000 0.469 68 V N 3.065 123.010 119.914 0.052 0.000 2.370 68 V HA 0.291 4.411 4.120 -0.000 0.000 0.283 68 V C -0.452 175.555 176.094 -0.145 0.000 1.023 68 V CA -0.815 61.428 62.300 -0.093 0.000 0.857 68 V CB 1.240 32.900 31.823 -0.271 0.000 0.985 68 V HN 0.836 nan 8.190 nan 0.000 0.443 69 N N 5.692 124.300 118.700 -0.154 0.000 2.501 69 N HA 0.463 5.203 4.740 -0.000 0.000 0.245 69 N C -0.588 174.839 175.510 -0.140 0.000 0.974 69 N CA -0.336 52.639 53.050 -0.124 0.000 0.941 69 N CB 2.164 40.588 38.487 -0.104 0.000 1.122 69 N HN 0.551 nan 8.380 nan 0.000 0.507 70 I N 2.795 123.287 120.570 -0.129 0.000 2.471 70 I HA 0.125 4.295 4.170 -0.000 0.000 0.286 70 I C 0.574 176.660 176.117 -0.051 0.000 1.079 70 I CA -0.244 60.997 61.300 -0.099 0.000 1.398 70 I CB 0.675 38.628 38.000 -0.078 0.000 1.403 70 I HN 0.224 nan 8.210 nan 0.000 0.530 71 L N 5.951 127.156 121.223 -0.030 0.000 2.334 71 L HA 0.315 4.655 4.340 -0.000 0.000 0.277 71 L C 0.742 177.611 176.870 -0.001 0.000 1.075 71 L CA -0.345 54.485 54.840 -0.016 0.000 0.804 71 L CB 1.462 43.517 42.059 -0.007 0.000 1.174 71 L HN 0.714 nan 8.230 nan 0.000 0.438 72 S N 1.151 116.847 115.700 -0.008 0.000 2.669 72 S HA 0.114 4.584 4.470 -0.000 0.000 0.270 72 S C 0.675 175.273 174.600 -0.003 0.000 1.225 72 S CA -0.509 57.690 58.200 -0.002 0.000 0.991 72 S CB 1.361 64.555 63.200 -0.009 0.000 0.987 72 S HN 0.720 nan 8.310 nan 0.000 0.552 73 Q N -0.147 119.656 119.800 0.004 0.000 2.248 73 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 73 Q C 0.407 176.394 176.000 -0.022 0.000 0.984 73 Q CA 1.646 57.450 55.803 0.003 0.000 0.875 73 Q CB -0.191 28.552 28.738 0.009 0.000 0.910 73 Q HN 0.699 nan 8.270 nan 0.000 0.433 74 D N -0.503 119.882 120.400 -0.026 0.000 2.340 74 D HA -0.027 4.613 4.640 -0.000 0.000 0.220 74 D C 0.295 176.564 176.300 -0.052 0.000 1.039 74 D CA 0.539 54.518 54.000 -0.036 0.000 0.866 74 D CB 0.327 41.110 40.800 -0.028 0.000 0.913 74 D HN 0.307 nan 8.370 nan 0.000 0.523 75 Q N -0.060 119.705 119.800 -0.059 0.000 2.165 75 Q HA 0.136 4.476 4.340 -0.000 0.000 0.245 75 Q C 1.429 177.365 176.000 -0.107 0.000 0.841 75 Q CA -0.178 55.587 55.803 -0.063 0.000 1.078 75 Q CB 0.927 29.643 28.738 -0.037 0.000 1.169 75 Q HN 0.036 nan 8.270 nan 0.000 0.475 76 K N 0.453 120.747 120.400 -0.178 0.000 2.103 76 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 76 K C 1.602 178.045 176.600 -0.262 0.000 1.048 76 K CA 1.224 57.300 56.287 -0.351 0.000 0.930 76 K CB 0.149 32.405 32.500 -0.405 0.000 0.716 76 K HN 0.092 nan 8.250 nan 0.000 0.444 77 V N 1.457 121.281 119.914 -0.151 0.000 2.515 77 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 77 V C 2.164 178.212 176.094 -0.075 0.000 1.058 77 V CA 1.458 63.695 62.300 -0.104 0.000 1.064 77 V CB -0.311 31.462 31.823 -0.083 0.000 0.675 77 V HN 0.343 nan 8.190 nan 0.000 0.461 78 L N -0.418 120.783 121.223 -0.038 0.000 2.093 78 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 78 L C 1.876 178.839 176.870 0.155 0.000 1.085 78 L CA 0.793 55.675 54.840 0.070 0.000 0.755 78 L CB -0.478 41.663 42.059 0.136 0.000 0.904 78 L HN 0.372 nan 8.230 nan 0.000 0.435 82 F N 1.571 121.528 119.950 0.012 0.000 2.802 82 F HA 0.453 4.980 4.527 -0.000 0.000 0.300 82 F C 1.804 177.616 175.800 0.021 0.000 1.168 82 F CA 0.869 58.884 58.000 0.026 0.000 1.433 82 F CB 0.149 39.168 39.000 0.031 0.000 1.115 82 F HN 0.268 nan 8.300 nan 0.000 0.582 83 A N -0.393 122.510 122.820 0.139 0.000 2.308 83 A HA 0.486 4.806 4.320 -0.000 0.000 0.217 83 A C 1.886 179.504 177.584 0.056 0.000 1.216 83 A CA 0.538 52.627 52.037 0.087 0.000 0.864 83 A CB -0.853 18.186 19.000 0.065 0.000 0.902 83 A HN 0.465 nan 8.150 nan 0.000 0.499 84 G N -0.545 108.277 108.800 0.036 0.000 2.176 84 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 84 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 84 G C 0.439 175.346 174.900 0.012 0.000 1.024 84 G CA 0.629 45.739 45.100 0.017 0.000 0.755 84 G HN 0.574 nan 8.290 nan 0.000 0.507 85 Q N -1.138 118.668 119.800 0.010 0.000 2.282 85 Q HA 0.394 4.734 4.340 -0.000 0.000 0.206 85 Q C 0.984 176.986 176.000 0.003 0.000 0.878 85 Q CA 0.158 55.973 55.803 0.019 0.000 0.944 85 Q CB 0.563 29.327 28.738 0.045 0.000 1.100 85 Q HN 0.618 nan 8.270 nan 0.000 0.509 86 L N 0.613 121.823 121.223 -0.020 0.000 2.317 86 L HA 0.262 4.602 4.340 -0.000 0.000 0.281 86 L C 1.114 177.966 176.870 -0.030 0.000 1.024 86 L CA -0.620 54.201 54.840 -0.031 0.000 0.810 86 L CB 1.366 43.390 42.059 -0.058 0.000 1.240 86 L HN -0.002 nan 8.230 nan 0.000 0.427 87 E N 1.480 121.666 120.200 -0.022 0.000 2.077 87 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 87 E C 0.314 176.898 176.600 -0.027 0.000 0.989 87 E CA 1.293 57.682 56.400 -0.019 0.000 0.800 87 E CB 0.244 29.936 29.700 -0.013 0.000 0.746 87 E HN 0.384 nan 8.360 nan 0.000 0.452 88 K N 1.171 121.550 120.400 -0.036 0.000 2.323 88 K HA 0.282 4.602 4.320 -0.000 0.000 0.259 88 K C -2.668 173.892 176.600 -0.066 0.000 0.947 88 K CA -2.113 54.148 56.287 -0.042 0.000 0.819 88 K CB 1.702 34.181 32.500 -0.035 0.000 1.109 88 K HN -0.248 nan 8.250 nan 0.000 0.429 89 P HA -0.050 nan 4.420 nan 0.000 0.268 89 P C -0.785 176.444 177.300 -0.118 0.000 1.205 89 P CA -0.651 62.377 63.100 -0.120 0.000 0.771 89 P CB 0.737 32.375 31.700 -0.103 0.000 0.858 90 V N -0.319 119.496 119.914 -0.165 0.000 2.904 90 V HA 0.353 4.473 4.120 -0.000 0.000 0.305 90 V C 0.045 176.067 176.094 -0.120 0.000 1.067 90 V CA -0.649 61.571 62.300 -0.133 0.000 1.044 90 V CB 1.287 33.026 31.823 -0.139 0.000 1.050 90 V HN 0.364 nan 8.190 nan 0.000 0.475 91 D N 3.025 123.374 120.400 -0.084 0.000 2.374 91 D HA 0.320 4.960 4.640 -0.000 0.000 0.240 91 D C -0.253 175.990 176.300 -0.095 0.000 1.229 91 D CA 0.106 54.071 54.000 -0.060 0.000 0.895 91 D CB 0.501 41.278 40.800 -0.039 0.000 1.046 91 D HN 0.577 nan 8.370 nan 0.000 0.498 92 V N 4.616 124.455 119.914 -0.125 0.000 2.509 92 V HA 0.184 4.304 4.120 -0.000 0.000 0.284 92 V C 0.399 176.229 176.094 -0.439 0.000 1.047 92 V CA -0.746 61.374 62.300 -0.300 0.000 0.952 92 V CB 1.541 33.154 31.823 -0.350 0.000 0.988 92 V HN 0.442 nan 8.190 nan 0.000 0.469 93 Q N 4.346 123.914 119.800 -0.387 0.000 2.361 93 Q HA 0.421 4.761 4.340 -0.000 0.000 0.250 93 Q C -0.926 174.859 176.000 -0.358 0.000 1.023 93 Q CA 0.181 55.825 55.803 -0.265 0.000 0.915 93 Q CB 0.843 29.500 28.738 -0.134 0.000 1.238 93 Q HN 0.582 nan 8.270 nan 0.000 0.451 94 F N 1.566 121.527 119.950 0.018 0.000 2.425 94 F HA 0.289 4.816 4.527 0.000 0.000 0.331 94 F C 1.113 176.911 175.800 -0.003 0.000 1.085 94 F CA -0.576 57.427 58.000 0.006 0.000 1.028 94 F CB 1.401 40.403 39.000 0.004 0.000 1.177 94 F HN 0.448 nan 8.300 nan 0.000 0.487 95 E N -0.123 120.196 120.200 0.198 0.000 2.458 95 E HA 0.587 4.937 4.350 -0.000 0.000 0.250 95 E C -1.536 175.117 176.600 0.089 0.000 0.883 95 E CA -1.135 55.329 56.400 0.106 0.000 0.868 95 E CB 1.764 31.497 29.700 0.056 0.000 1.593 95 E HN 0.533 nan 8.360 nan 0.000 0.410 96 E N -0.172 120.055 120.200 0.046 0.000 2.266 96 E HA 0.572 4.922 4.350 -0.000 0.000 0.268 96 E C -1.881 174.726 176.600 0.012 0.000 0.879 96 E CA -0.918 55.496 56.400 0.023 0.000 0.762 96 E CB 2.160 31.867 29.700 0.011 0.000 1.199 96 E HN 0.317 nan 8.360 nan 0.000 0.422 97 L N 1.753 122.977 121.223 0.002 0.000 2.614 97 L HA 0.440 4.780 4.340 -0.000 0.000 0.264 97 L C 0.060 176.920 176.870 -0.015 0.000 0.940 97 L CA 0.488 55.325 54.840 -0.004 0.000 0.903 97 L CB 1.796 43.854 42.059 -0.002 0.000 1.306 97 L HN 0.647 nan 8.230 nan 0.000 0.410 98 G N 3.166 111.957 108.800 -0.016 0.000 2.321 98 G HA2 0.039 3.999 3.960 -0.000 0.000 0.287 98 G HA3 0.039 3.999 3.960 -0.000 0.000 0.287 98 G C 1.098 175.982 174.900 -0.028 0.000 1.018 98 G CA 1.014 46.101 45.100 -0.023 0.000 0.855 98 G HN 2.264 nan 8.290 nan 0.000 0.507 99 G N -2.591 106.196 108.800 -0.023 0.000 2.159 99 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.256 99 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.256 99 G C 0.252 175.132 174.900 -0.033 0.000 0.977 99 G CA 0.762 45.847 45.100 -0.026 0.000 0.652 99 G HN 1.365 nan 8.290 nan 0.000 0.531 100 L N 1.438 122.640 121.223 -0.035 0.000 2.334 100 L HA 0.618 4.958 4.340 -0.000 0.000 0.273 100 L C -1.941 174.905 176.870 -0.040 0.000 1.013 100 L CA -2.553 52.261 54.840 -0.043 0.000 0.816 100 L CB 2.101 44.134 42.059 -0.044 0.000 1.278 100 L HN -0.136 nan 8.230 nan 0.000 0.431 101 P HA 0.177 nan 4.420 nan 0.000 0.276 101 P C -1.098 176.214 177.300 0.020 0.000 1.235 101 P CA -0.132 62.922 63.100 -0.078 0.000 0.772 101 P CB 1.077 32.592 31.700 -0.307 0.000 0.871 102 V N 1.510 121.503 119.914 0.132 0.000 3.074 102 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 102 V C -0.050 176.168 176.094 0.207 0.000 1.117 102 V CA -1.335 61.042 62.300 0.128 0.000 1.014 102 V CB 2.040 33.891 31.823 0.047 0.000 1.057 102 V HN 0.266 nan 8.190 nan 0.000 0.438 103 I N 1.840 122.461 120.570 0.085 0.000 2.315 103 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 103 I C 0.493 176.590 176.117 -0.033 0.000 1.006 103 I CA -0.427 60.863 61.300 -0.016 0.000 1.265 103 I CB 1.330 39.283 38.000 -0.077 0.000 1.387 103 I HN 0.747 nan 8.210 nan 0.000 0.475 104 K N 6.035 126.402 120.400 -0.055 0.000 2.484 104 K HA -0.069 4.251 4.320 -0.000 0.000 0.280 104 K C -0.013 176.561 176.600 -0.044 0.000 1.013 104 K CA 0.506 56.769 56.287 -0.040 0.000 1.029 104 K CB 0.275 32.745 32.500 -0.049 0.000 0.902 104 K HN 0.631 nan 8.250 nan 0.000 0.481 105 D N 0.253 120.636 120.400 -0.029 0.000 3.077 105 D HA -0.190 4.450 4.640 -0.000 0.000 0.212 105 D C -0.414 175.870 176.300 -0.026 0.000 1.125 105 D CA 1.278 55.262 54.000 -0.026 0.000 0.970 105 D CB -1.471 39.311 40.800 -0.030 0.000 1.110 105 D HN 0.677 nan 8.370 nan 0.000 0.419 106 A N 0.193 122.996 122.820 -0.028 0.000 2.466 106 A HA 0.286 4.606 4.320 -0.000 0.000 0.238 106 A C 1.625 179.196 177.584 -0.021 0.000 1.074 106 A CA 0.253 52.273 52.037 -0.030 0.000 0.774 106 A CB 0.316 19.294 19.000 -0.037 0.000 1.015 106 A HN 0.210 nan 8.150 nan 0.000 0.498 107 L N 1.493 122.705 121.223 -0.018 0.000 2.079 107 L HA 0.179 4.519 4.340 -0.000 0.000 0.210 107 L C 0.903 177.768 176.870 -0.008 0.000 1.081 107 L CA 2.546 57.381 54.840 -0.009 0.000 0.752 107 L CB -0.780 41.277 42.059 -0.002 0.000 0.896 107 L HN 1.081 nan 8.230 nan 0.000 0.433 108 A N -1.175 121.634 122.820 -0.018 0.000 2.589 108 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 108 A C -1.235 176.331 177.584 -0.031 0.000 1.062 108 A CA -0.630 51.398 52.037 -0.015 0.000 0.686 108 A CB 0.999 19.997 19.000 -0.003 0.000 1.282 108 A HN 0.277 nan 8.150 nan 0.000 0.404 109 Q N 0.387 120.175 119.800 -0.019 0.000 2.337 109 Q HA 0.723 5.063 4.340 -0.000 0.000 0.270 109 Q C -1.528 174.464 176.000 -0.013 0.000 1.043 109 Q CA -0.287 55.502 55.803 -0.023 0.000 0.794 109 Q CB 2.768 31.499 28.738 -0.012 0.000 1.281 109 Q HN 0.620 nan 8.270 nan 0.000 0.446 110 I N 1.315 121.875 120.570 -0.017 0.000 2.500 110 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 110 I C -0.738 175.372 176.117 -0.011 0.000 1.063 110 I CA -0.358 60.945 61.300 0.006 0.000 1.062 110 I CB 2.200 40.228 38.000 0.047 0.000 1.223 110 I HN 0.442 nan 8.210 nan 0.000 0.435 111 S N 4.327 120.008 115.700 -0.031 0.000 2.489 111 S HA 0.672 5.142 4.470 -0.000 0.000 0.291 111 S C -0.683 173.841 174.600 -0.127 0.000 1.151 111 S CA -0.489 57.667 58.200 -0.073 0.000 1.082 111 S CB 1.220 64.387 63.200 -0.054 0.000 1.019 111 S HN 0.626 nan 8.310 nan 0.000 0.492 112 C N 2.462 121.610 119.300 -0.254 0.000 2.898 112 C HA 0.605 5.065 4.460 -0.000 0.000 0.304 112 C C -0.905 173.884 174.990 -0.336 0.000 1.237 112 C CA -1.120 57.688 59.018 -0.350 0.000 1.529 112 C CB 1.855 29.193 27.740 -0.669 0.000 2.021 112 C HN 0.667 nan 8.230 nan 0.000 0.474 113 Q N 1.290 120.962 119.800 -0.214 0.000 2.322 113 Q HA 0.430 4.770 4.340 -0.000 0.000 0.265 113 Q C -0.676 175.275 176.000 -0.082 0.000 0.985 113 Q CA -0.409 55.315 55.803 -0.131 0.000 0.849 113 Q CB 2.016 30.716 28.738 -0.064 0.000 1.274 113 Q HN 0.613 nan 8.270 nan 0.000 0.449 114 V N 3.352 123.259 119.914 -0.012 0.000 2.485 114 V HA -0.013 4.107 4.120 -0.000 0.000 0.287 114 V C 1.335 177.490 176.094 0.101 0.000 1.022 114 V CA 0.345 62.719 62.300 0.124 0.000 1.067 114 V CB 0.489 32.449 31.823 0.229 0.000 0.967 114 V HN 0.723 nan 8.190 nan 0.000 0.479 115 V N 1.444 121.420 119.914 0.104 0.000 3.645 115 V HA 0.417 4.537 4.120 -0.000 0.000 0.275 115 V C 0.499 176.637 176.094 0.074 0.000 1.356 115 V CA 0.358 62.700 62.300 0.071 0.000 1.051 115 V CB -0.497 31.354 31.823 0.047 0.000 0.828 115 V HN 0.851 nan 8.190 nan 0.000 0.441 116 N N 0.063 118.822 118.700 0.099 0.000 2.598 116 N HA 0.378 5.118 4.740 -0.000 0.000 0.263 116 N C -1.852 173.692 175.510 0.058 0.000 1.254 116 N CA -0.426 52.662 53.050 0.064 0.000 0.863 116 N CB 2.414 40.923 38.487 0.037 0.000 1.586 116 N HN 0.415 nan 8.380 nan 0.000 0.491 117 E N 2.633 122.823 120.200 -0.018 0.000 2.302 117 E HA 0.371 4.721 4.350 -0.000 0.000 0.263 117 E C -1.891 174.611 176.600 -0.164 0.000 0.897 117 E CA -0.608 55.695 56.400 -0.161 0.000 0.809 117 E CB 1.568 31.187 29.700 -0.134 0.000 1.270 117 E HN 0.205 nan 8.360 nan 0.000 0.410 118 V N 4.555 124.351 119.914 -0.196 0.000 2.444 118 V HA 0.265 4.385 4.120 -0.000 0.000 0.294 118 V C -0.066 175.943 176.094 -0.142 0.000 1.022 118 V CA -0.807 61.418 62.300 -0.126 0.000 0.850 118 V CB 1.518 33.294 31.823 -0.079 0.000 0.992 118 V HN 0.740 nan 8.190 nan 0.000 0.426 119 Q N 2.813 122.549 119.800 -0.106 0.000 2.314 119 Q HA 0.646 4.986 4.340 -0.000 0.000 0.258 119 Q C -0.273 175.701 176.000 -0.044 0.000 0.954 119 Q CA -0.251 55.504 55.803 -0.079 0.000 0.890 119 Q CB 1.390 30.093 28.738 -0.059 0.000 1.210 119 Q HN 0.954 nan 8.270 nan 0.000 0.410 120 A N 3.768 126.579 122.820 -0.016 0.000 2.679 120 A HA 0.591 4.911 4.320 -0.000 0.000 0.288 120 A C 0.264 177.866 177.584 0.029 0.000 1.160 120 A CA 0.083 52.120 52.037 -0.001 0.000 0.763 120 A CB 0.514 19.511 19.000 -0.006 0.000 1.270 120 A HN 1.063 nan 8.150 nan 0.000 0.417 121 G N 2.217 111.026 108.800 0.015 0.000 2.651 121 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.315 121 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.315 121 G C 0.735 175.670 174.900 0.058 0.000 1.258 121 G CA 0.951 46.066 45.100 0.025 0.000 1.002 121 G HN 0.673 nan 8.290 nan 0.000 0.551 122 D N 1.078 121.545 120.400 0.111 0.000 2.357 122 D HA 0.058 4.698 4.640 -0.000 0.000 0.216 122 D C 1.012 177.381 176.300 0.116 0.000 0.973 122 D CA 1.561 55.654 54.000 0.156 0.000 0.912 122 D CB -0.106 40.885 40.800 0.319 0.000 0.900 122 D HN 0.522 nan 8.370 nan 0.000 0.501 123 H N -2.716 116.352 119.070 -0.002 0.000 2.980 123 H HA 0.435 4.991 4.556 -0.000 0.000 0.367 123 H C -0.628 174.674 175.328 -0.044 0.000 1.206 123 H CA -0.590 55.457 56.048 -0.001 0.000 1.126 123 H CB 1.827 31.599 29.762 0.016 0.000 1.838 123 H HN -0.363 nan 8.280 nan 0.000 0.552 124 T N 2.507 117.076 114.554 0.025 0.000 2.807 124 T HA 0.430 4.780 4.350 -0.000 0.000 0.279 124 T C -0.373 174.201 174.700 -0.209 0.000 0.993 124 T CA -0.798 61.201 62.100 -0.169 0.000 0.970 124 T CB 0.542 69.205 68.868 -0.342 0.000 0.950 124 T HN 0.226 nan 8.240 nan 0.000 0.441 125 L N 3.686 124.761 121.223 -0.248 0.000 2.257 125 L HA 0.483 4.823 4.340 -0.000 0.000 0.290 125 L C -0.784 175.918 176.870 -0.281 0.000 1.044 125 L CA -0.653 54.099 54.840 -0.147 0.000 0.810 125 L CB 0.129 42.147 42.059 -0.069 0.000 1.193 125 L HN 0.580 nan 8.230 nan 0.000 0.425 126 F N 4.119 124.089 119.950 0.033 0.000 2.350 126 F HA 0.413 4.940 4.527 -0.000 0.000 0.365 126 F C 0.520 176.425 175.800 0.175 0.000 1.122 126 F CA -0.365 57.689 58.000 0.089 0.000 1.139 126 F CB 0.676 39.711 39.000 0.058 0.000 1.220 126 F HN 0.295 nan 8.300 nan 0.000 0.499 127 I N 2.920 123.656 120.570 0.277 0.000 2.395 127 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 127 I C 0.679 176.954 176.117 0.264 0.000 1.023 127 I CA -0.142 61.293 61.300 0.225 0.000 1.350 127 I CB 0.961 39.028 38.000 0.112 0.000 1.409 127 I HN 0.677 nan 8.210 nan 0.000 0.507 128 G N 4.571 113.514 108.800 0.238 0.000 2.617 128 G HA2 0.408 4.368 3.960 -0.000 0.000 0.306 128 G HA3 0.408 4.368 3.960 -0.000 0.000 0.306 128 G C -1.306 173.611 174.900 0.029 0.000 1.360 128 G CA -0.451 44.705 45.100 0.093 0.000 0.983 128 G HN 0.624 nan 8.290 nan 0.000 0.496 129 E N 1.765 121.955 120.200 -0.016 0.000 2.200 129 E HA 0.399 4.749 4.350 -0.000 0.000 0.283 129 E C -0.241 176.335 176.600 -0.041 0.000 1.015 129 E CA -0.549 55.843 56.400 -0.013 0.000 0.819 129 E CB 1.309 31.005 29.700 -0.006 0.000 1.081 129 E HN 0.185 nan 8.360 nan 0.000 0.397 130 V N 4.845 124.750 119.914 -0.014 0.000 2.508 130 V HA 0.028 4.148 4.120 -0.000 0.000 0.281 130 V C 1.332 177.414 176.094 -0.019 0.000 1.041 130 V CA 0.604 62.894 62.300 -0.016 0.000 1.016 130 V CB 0.986 32.823 31.823 0.022 0.000 0.984 130 V HN 0.987 nan 8.190 nan 0.000 0.478 131 T N 0.404 114.938 114.554 -0.033 0.000 3.042 131 T HA 0.213 4.563 4.350 -0.000 0.000 0.245 131 T C 0.193 174.883 174.700 -0.015 0.000 1.029 131 T CA 0.110 62.195 62.100 -0.025 0.000 1.120 131 T CB 0.224 69.072 68.868 -0.034 0.000 0.917 131 T HN 0.623 nan 8.240 nan 0.000 0.467 132 D N -0.343 120.048 120.400 -0.016 0.000 2.756 132 D HA 0.688 5.328 4.640 -0.000 0.000 0.226 132 D C -1.455 174.845 176.300 -0.001 0.000 1.186 132 D CA -0.506 53.490 54.000 -0.008 0.000 0.845 132 D CB 2.473 43.266 40.800 -0.011 0.000 1.610 132 D HN 0.230 nan 8.370 nan 0.000 0.465 133 I N 1.190 121.764 120.570 0.005 0.000 2.647 133 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 133 I C -0.960 175.162 176.117 0.008 0.000 1.078 133 I CA -0.762 60.545 61.300 0.012 0.000 1.048 133 I CB 2.103 40.116 38.000 0.021 0.000 1.239 133 I HN 0.090 nan 8.210 nan 0.000 0.421 134 K N 5.663 126.067 120.400 0.007 0.000 2.535 134 K HA 0.707 5.027 4.320 -0.000 0.000 0.250 134 K C -1.704 174.899 176.600 0.006 0.000 0.948 134 K CA -0.264 56.027 56.287 0.006 0.000 0.796 134 K CB 1.949 34.450 32.500 0.003 0.000 1.216 134 K HN 0.423 nan 8.250 nan 0.000 0.432 135 I N 2.124 122.699 120.570 0.008 0.000 2.646 135 I HA 0.493 4.663 4.170 -0.000 0.000 0.299 135 I C 0.023 176.143 176.117 0.006 0.000 1.036 135 I CA -0.576 60.729 61.300 0.009 0.000 1.074 135 I CB 2.382 40.392 38.000 0.015 0.000 1.258 135 I HN 0.746 nan 8.210 nan 0.000 0.430 136 T N -0.623 113.934 114.554 0.005 0.000 2.858 136 T HA 0.462 4.812 4.350 -0.000 0.000 0.285 136 T C -0.026 174.678 174.700 0.006 0.000 1.052 136 T CA -0.662 61.440 62.100 0.003 0.000 1.009 136 T CB 1.925 70.793 68.868 -0.000 0.000 1.241 136 T HN 0.410 nan 8.240 nan 0.000 0.542 137 E N 0.344 120.546 120.200 0.004 0.000 2.496 137 E HA 0.201 4.551 4.350 -0.000 0.000 0.200 137 E C 0.153 176.756 176.600 0.005 0.000 1.016 137 E CA -0.168 56.235 56.400 0.006 0.000 0.962 137 E CB 0.274 29.977 29.700 0.005 0.000 1.071 137 E HN 0.597 nan 8.360 nan 0.000 0.457 138 Q N 0.560 120.362 119.800 0.004 0.000 2.492 138 Q HA 0.081 4.421 4.340 -0.000 0.000 0.238 138 Q C -0.124 175.880 176.000 0.007 0.000 1.045 138 Q CA 0.072 55.877 55.803 0.003 0.000 0.934 138 Q CB 0.699 29.437 28.738 -0.000 0.000 1.276 138 Q HN 0.008 nan 8.270 nan 0.000 0.521 139 D N 1.912 122.317 120.400 0.008 0.000 2.264 139 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 139 D C -2.236 174.076 176.300 0.019 0.000 1.070 139 D CA -1.375 52.633 54.000 0.013 0.000 0.912 139 D CB 0.853 41.661 40.800 0.013 0.000 1.193 139 D HN 0.249 nan 8.370 nan 0.000 0.427 140 P HA 0.166 nan 4.420 nan 0.000 0.282 140 P C -0.312 177.025 177.300 0.060 0.000 1.249 140 P CA -0.782 62.342 63.100 0.040 0.000 0.806 140 P CB 0.977 32.704 31.700 0.045 0.000 0.984 141 L N 3.724 124.989 121.223 0.069 0.000 2.410 141 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 141 L C -0.487 176.492 176.870 0.182 0.000 1.152 141 L CA 0.344 55.254 54.840 0.118 0.000 0.855 141 L CB -0.559 41.556 42.059 0.094 0.000 1.129 141 L HN 0.241 nan 8.230 nan 0.000 0.463 142 L N 5.007 126.381 121.223 0.252 0.000 2.333 142 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 142 L C -1.110 176.025 176.870 0.442 0.000 1.010 142 L CA -0.683 54.322 54.840 0.274 0.000 0.818 142 L CB 1.799 43.972 42.059 0.191 0.000 1.306 142 L HN 0.492 nan 8.230 nan 0.000 0.430 143 F N 2.708 122.766 119.950 0.179 0.000 2.536 143 F HA 0.626 5.153 4.527 -0.000 0.000 0.322 143 F C -1.212 174.697 175.800 0.182 0.000 1.144 143 F CA -0.842 57.235 58.000 0.129 0.000 0.924 143 F CB 1.465 40.483 39.000 0.032 0.000 1.181 143 F HN 0.223 nan 8.300 nan 0.000 0.438 144 F N 3.941 123.671 119.950 -0.368 0.000 2.615 144 F HA 0.405 4.932 4.527 -0.000 0.000 0.312 144 F C 0.305 175.879 175.800 -0.377 0.000 1.119 144 F CA -0.617 57.187 58.000 -0.327 0.000 0.979 144 F CB 1.953 40.769 39.000 -0.306 0.000 1.266 144 F HN 0.368 nan 8.300 nan 0.000 0.444 145 S N 3.721 118.703 115.700 -1.196 0.000 3.521 145 S HA -0.096 4.374 4.470 -0.000 0.000 0.362 145 S C 1.059 175.309 174.600 -0.583 0.000 1.044 145 S CA 1.607 59.276 58.200 -0.885 0.000 1.091 145 S CB -1.766 60.913 63.200 -0.867 0.000 0.908 145 S HN 2.326 nan 8.310 nan 0.000 0.473 146 G N -0.505 107.824 108.800 -0.785 0.000 2.162 146 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 146 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 146 G C -0.157 174.362 174.900 -0.635 0.000 0.976 146 G CA 0.880 45.582 45.100 -0.663 0.000 0.655 146 G HN 0.661 nan 8.290 nan 0.000 0.533 147 K N -1.043 118.920 120.400 -0.730 0.000 2.395 147 K HA 0.582 4.902 4.320 -0.000 0.000 0.247 147 K C -0.868 175.539 176.600 -0.322 0.000 0.973 147 K CA -1.026 55.028 56.287 -0.389 0.000 0.828 147 K CB 1.472 33.841 32.500 -0.217 0.000 1.272 147 K HN 0.036 nan 8.250 nan 0.000 0.439 148 Y N 1.239 121.556 120.300 0.028 0.000 2.309 148 Y HA 0.212 4.762 4.550 -0.000 0.000 0.327 148 Y C 0.764 176.580 175.900 -0.140 0.000 1.172 148 Y CA 0.299 58.469 58.100 0.117 0.000 1.280 148 Y CB 0.682 39.215 38.460 0.123 0.000 1.234 148 Y HN 0.366 nan 8.280 nan 0.000 0.512 149 H N 0.823 120.048 119.070 0.259 0.000 2.960 149 H HA 0.430 4.986 4.556 -0.000 0.000 0.338 149 H C -1.130 174.266 175.328 0.112 0.000 1.261 149 H CA -0.988 55.145 56.048 0.141 0.000 1.136 149 H CB 2.234 32.050 29.762 0.091 0.000 1.875 149 H HN 0.581 nan 8.280 nan 0.000 0.550 150 Q N 0.681 120.609 119.800 0.215 0.000 2.433 150 Q HA 0.416 4.756 4.340 -0.000 0.000 0.279 150 Q C -0.539 175.505 176.000 0.073 0.000 1.105 150 Q CA -0.964 54.908 55.803 0.115 0.000 0.815 150 Q CB 3.161 31.945 28.738 0.077 0.000 1.403 150 Q HN 0.324 nan 8.270 nan 0.000 0.435 151 L N 1.435 122.680 121.223 0.038 0.000 2.456 151 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 151 L C 0.318 177.190 176.870 0.004 0.000 1.189 151 L CA -0.349 54.494 54.840 0.005 0.000 0.846 151 L CB 0.419 42.478 42.059 0.000 0.000 1.111 151 L HN 0.679 nan 8.230 nan 0.000 0.475 152 A N 4.202 127.015 122.820 -0.013 0.000 2.524 152 A HA 0.181 4.501 4.320 -0.000 0.000 0.250 152 A C 0.050 177.630 177.584 -0.007 0.000 1.078 152 A CA 0.052 52.083 52.037 -0.010 0.000 0.761 152 A CB 0.157 19.143 19.000 -0.022 0.000 1.012 152 A HN 0.815 nan 8.150 nan 0.000 0.500 153 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 153 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481