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 1rz0_1_H 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 0.000 176.342 176.300 0.070 0.000 2.045 2 D CA 0.000 54.021 54.000 0.035 0.000 0.868 2 D CB 0.000 40.820 40.800 0.033 0.000 0.688 3 D N 0.678 121.116 120.400 0.062 0.000 2.123 3 D HA -0.019 4.622 4.640 0.001 0.000 0.200 3 D C 1.736 178.121 176.300 0.141 0.000 0.976 3 D CA 0.864 54.926 54.000 0.103 0.000 0.831 3 D CB -0.010 40.830 40.800 0.067 0.000 0.974 3 D HN 0.416 nan 8.370 nan 0.000 0.469 4 R N 0.142 120.693 120.500 0.085 0.000 2.081 4 R HA -0.119 4.222 4.340 0.001 0.000 0.235 4 R C 2.159 178.494 176.300 0.058 0.000 1.131 4 R CA 0.868 57.005 56.100 0.062 0.000 0.960 4 R CB -0.363 29.958 30.300 0.035 0.000 0.856 4 R HN 0.119 nan 8.270 nan 0.000 0.436 5 L N 0.136 121.402 121.223 0.071 0.000 2.056 5 L HA -0.093 4.248 4.340 0.001 0.000 0.207 5 L C 1.942 178.858 176.870 0.077 0.000 1.078 5 L CA 1.635 56.510 54.840 0.058 0.000 0.749 5 L CB -0.737 41.358 42.059 0.060 0.000 0.901 5 L HN 0.203 nan 8.230 nan 0.000 0.433 6 F N 0.521 120.467 119.950 -0.007 0.000 2.069 6 F HA -0.245 4.283 4.527 0.001 0.000 0.298 6 F C 2.625 178.422 175.800 -0.006 0.000 1.113 6 F CA 1.909 59.905 58.000 -0.007 0.000 1.214 6 F CB -0.328 38.668 39.000 -0.006 0.000 0.978 6 F HN -0.001 nan 8.300 nan 0.000 0.474 7 R N 0.087 120.588 120.500 0.003 0.000 2.081 7 R HA -0.181 4.160 4.340 0.001 0.000 0.235 7 R C 1.981 178.199 176.300 -0.138 0.000 1.131 7 R CA 1.476 57.525 56.100 -0.085 0.000 0.960 7 R CB -0.607 29.720 30.300 0.044 0.000 0.856 7 R HN 0.341 nan 8.270 nan 0.000 0.436 8 N N 0.701 119.344 118.700 -0.096 0.000 2.120 8 N HA -0.091 4.649 4.740 0.001 0.000 0.188 8 N C 0.803 176.223 175.510 -0.151 0.000 1.024 8 N CA 1.135 54.116 53.050 -0.115 0.000 0.852 8 N CB -0.411 38.030 38.487 -0.075 0.000 1.003 8 N HN 0.182 nan 8.380 nan 0.000 0.424 12 K N 0.379 120.699 120.400 -0.134 0.000 2.486 12 K HA 0.241 4.562 4.320 0.001 0.000 0.194 12 K C -0.106 176.675 176.600 0.302 0.000 1.033 12 K CA -0.371 55.925 56.287 0.015 0.000 1.004 12 K CB -0.068 32.459 32.500 0.044 0.000 0.798 12 K HN 0.334 nan 8.250 nan 0.000 0.495 13 F N 2.025 122.020 119.950 0.075 0.000 2.368 13 F HA 0.339 4.866 4.527 0.001 0.000 0.362 13 F C 0.162 176.076 175.800 0.190 0.000 1.137 13 F CA -1.543 56.525 58.000 0.114 0.000 1.161 13 F CB 0.237 39.261 39.000 0.040 0.000 1.265 13 F HN -0.063 nan 8.300 nan 0.000 0.530 14 A N 4.314 127.025 122.820 -0.183 0.000 2.445 14 A HA 0.549 4.870 4.320 0.001 0.000 0.242 14 A C 0.216 177.580 177.584 -0.367 0.000 1.075 14 A CA 0.545 52.503 52.037 -0.131 0.000 0.777 14 A CB -0.034 18.823 19.000 -0.238 0.000 1.013 14 A HN 0.863 nan 8.150 nan 0.000 0.493 15 T N -0.810 113.712 114.554 -0.054 0.000 2.816 15 T HA 0.699 5.050 4.350 0.001 0.000 0.299 15 T C 0.369 175.133 174.700 0.108 0.000 1.230 15 T CA -0.135 61.970 62.100 0.010 0.000 1.007 15 T CB 1.074 70.032 68.868 0.150 0.000 1.289 15 T HN 1.402 nan 8.240 nan 0.000 0.508 16 G N -0.301 108.570 108.800 0.118 0.000 2.525 16 G HA2 0.556 4.517 3.960 0.001 0.000 0.276 16 G HA3 0.556 4.517 3.960 0.001 0.000 0.276 16 G C -0.897 174.096 174.900 0.155 0.000 1.388 16 G CA -0.621 44.560 45.100 0.134 0.000 1.050 16 G HN 0.993 nan 8.290 nan 0.000 0.520 17 V N -0.312 119.674 119.914 0.121 0.000 2.709 17 V HA 0.652 4.773 4.120 0.001 0.000 0.308 17 V C 0.251 176.361 176.094 0.026 0.000 1.062 17 V CA -0.342 62.013 62.300 0.092 0.000 0.901 17 V CB 1.511 33.420 31.823 0.144 0.000 1.003 17 V HN 1.192 nan 8.190 nan 0.000 0.425 18 T N 1.094 115.640 114.554 -0.014 0.000 2.926 18 T HA 0.830 5.181 4.350 0.001 0.000 0.289 18 T C -0.972 173.682 174.700 -0.078 0.000 1.054 18 T CA -0.760 61.289 62.100 -0.085 0.000 1.015 18 T CB 2.020 70.770 68.868 -0.198 0.000 1.167 18 T HN 0.375 nan 8.240 nan 0.000 0.526 19 V N 2.669 122.503 119.914 -0.133 0.000 2.448 19 V HA 0.431 4.552 4.120 0.001 0.000 0.295 19 V C -0.328 175.648 176.094 -0.196 0.000 1.025 19 V CA -1.059 61.120 62.300 -0.202 0.000 0.859 19 V CB 1.377 32.960 31.823 -0.400 0.000 0.988 19 V HN 0.783 nan 8.190 nan 0.000 0.431 20 I N 4.791 125.265 120.570 -0.159 0.000 2.371 20 I HA 0.410 4.580 4.170 0.001 0.000 0.290 20 I C 0.679 176.721 176.117 -0.124 0.000 1.028 20 I CA 0.257 61.486 61.300 -0.119 0.000 1.345 20 I CB 1.195 39.110 38.000 -0.142 0.000 1.407 20 I HN 0.775 nan 8.210 nan 0.000 0.501 21 T N 1.796 116.311 114.554 -0.066 0.000 2.908 21 T HA 0.762 5.113 4.350 0.001 0.000 0.290 21 T C -0.171 174.526 174.700 -0.005 0.000 1.034 21 T CA -0.719 61.346 62.100 -0.058 0.000 1.010 21 T CB 2.726 71.561 68.868 -0.056 0.000 1.068 21 T HN 0.634 nan 8.240 nan 0.000 0.481 22 T N -0.161 114.384 114.554 -0.015 0.000 2.762 22 T HA 0.516 4.867 4.350 0.001 0.000 0.301 22 T C -2.133 172.557 174.700 -0.017 0.000 1.299 22 T CA -0.672 61.426 62.100 -0.004 0.000 1.005 22 T CB 2.038 70.911 68.868 0.008 0.000 1.377 22 T HN 0.890 nan 8.240 nan 0.000 0.504 23 E N 1.697 121.890 120.200 -0.013 0.000 2.272 23 E HA 0.575 4.925 4.350 0.001 0.000 0.269 23 E C -1.968 174.646 176.600 0.024 0.000 0.877 23 E CA -0.748 55.642 56.400 -0.017 0.000 0.755 23 E CB 1.780 31.442 29.700 -0.064 0.000 1.192 23 E HN 0.382 nan 8.360 nan 0.000 0.422 24 L N 5.187 126.450 121.223 0.067 0.000 2.471 24 L HA 0.368 4.709 4.340 0.001 0.000 0.263 24 L C -0.925 175.972 176.870 0.044 0.000 0.985 24 L CA -0.269 54.604 54.840 0.055 0.000 0.868 24 L CB 0.701 42.797 42.059 0.061 0.000 1.203 24 L HN 0.659 nan 8.230 nan 0.000 0.429 25 N N 4.344 123.052 118.700 0.015 0.000 2.696 25 N HA -0.232 4.508 4.740 0.001 0.000 0.256 25 N C 1.032 176.541 175.510 -0.002 0.000 1.031 25 N CA 1.212 54.266 53.050 0.007 0.000 0.730 25 N CB -0.745 37.750 38.487 0.012 0.000 0.894 25 N HN 1.180 nan 8.380 nan 0.000 0.544 26 G N -1.205 107.584 108.800 -0.019 0.000 2.454 26 G HA2 -0.275 3.686 3.960 0.001 0.000 0.225 26 G HA3 -0.275 3.686 3.960 0.001 0.000 0.225 26 G C 0.234 175.091 174.900 -0.073 0.000 1.138 26 G CA 0.673 45.750 45.100 -0.038 0.000 0.667 26 G HN 1.258 nan 8.290 nan 0.000 0.512 27 A N 0.782 123.562 122.820 -0.066 0.000 2.409 27 A HA 0.647 4.968 4.320 0.001 0.000 0.262 27 A C 0.440 177.866 177.584 -0.263 0.000 1.113 27 A CA 0.377 52.316 52.037 -0.164 0.000 0.790 27 A CB 0.948 19.869 19.000 -0.131 0.000 1.046 27 A HN 1.214 nan 8.150 nan 0.000 0.496 28 V N 5.223 124.899 119.914 -0.397 0.000 2.461 28 V HA 0.255 4.376 4.120 0.001 0.000 0.275 28 V C 0.072 175.847 176.094 -0.530 0.000 1.047 28 V CA -0.173 61.851 62.300 -0.459 0.000 0.955 28 V CB 0.509 31.877 31.823 -0.760 0.000 0.988 28 V HN 0.888 nan 8.190 nan 0.000 0.471 29 H N 2.828 121.831 119.070 -0.111 0.000 2.524 29 H HA 0.703 5.259 4.556 0.001 0.000 0.353 29 H C 0.234 175.559 175.328 -0.006 0.000 1.136 29 H CA -0.149 55.892 56.048 -0.012 0.000 1.193 29 H CB 2.477 32.230 29.762 -0.016 0.000 1.558 29 H HN 0.809 nan 8.280 nan 0.000 0.515 33 A N 2.601 125.424 122.820 0.005 0.000 2.520 33 A HA 0.759 5.079 4.320 0.001 0.000 0.298 33 A C 0.291 177.901 177.584 0.044 0.000 1.051 33 A CA -0.771 51.283 52.037 0.029 0.000 0.690 33 A CB 1.124 20.150 19.000 0.043 0.000 1.281 33 A HN 0.789 nan 8.150 nan 0.000 0.402 34 N N 0.874 119.616 118.700 0.069 0.000 2.171 34 N HA 0.144 4.884 4.740 0.001 0.000 0.212 34 N C 0.424 176.053 175.510 0.199 0.000 1.184 34 N CA 0.648 53.778 53.050 0.132 0.000 0.888 34 N CB 0.629 39.182 38.487 0.111 0.000 1.038 34 N HN 0.722 nan 8.380 nan 0.000 0.517 35 A N 0.946 123.866 122.820 0.166 0.000 3.026 35 A HA 0.423 4.743 4.320 0.001 0.000 0.272 35 A C -0.777 176.934 177.584 0.213 0.000 1.782 35 A CA -0.472 51.658 52.037 0.155 0.000 1.451 35 A CB -1.307 17.750 19.000 0.095 0.000 1.081 35 A HN 0.447 nan 8.150 nan 0.000 0.611 39 V N 2.671 122.543 119.914 -0.070 0.000 2.854 39 V HA 0.522 4.642 4.120 0.001 0.000 0.236 39 V C 0.844 176.928 176.094 -0.015 0.000 1.157 39 V CA 0.952 63.228 62.300 -0.041 0.000 1.187 39 V CB 0.912 32.722 31.823 -0.022 0.000 0.949 39 V HN 0.799 nan 8.190 nan 0.000 0.488 40 S N -1.345 114.355 115.700 -0.001 0.000 2.546 40 S HA 0.489 4.960 4.470 0.001 0.000 0.274 40 S C -0.162 174.445 174.600 0.012 0.000 1.121 40 S CA -0.439 57.764 58.200 0.005 0.000 0.887 40 S CB 2.034 65.239 63.200 0.008 0.000 1.094 40 S HN 0.127 nan 8.310 nan 0.000 0.474 41 L N 3.483 124.713 121.223 0.011 0.000 2.200 41 L HA 0.553 4.894 4.340 0.001 0.000 0.200 41 L C -0.094 176.784 176.870 0.013 0.000 1.072 41 L CA 1.310 56.158 54.840 0.014 0.000 0.787 41 L CB -0.148 41.919 42.059 0.013 0.000 0.957 41 L HN 0.657 nan 8.230 nan 0.000 0.459 42 N N 1.522 120.228 118.700 0.010 0.000 2.531 42 N HA 0.378 5.118 4.740 0.001 0.000 0.268 42 N C -2.443 173.072 175.510 0.008 0.000 1.023 42 N CA -0.945 52.110 53.050 0.009 0.000 0.896 42 N CB 1.165 39.656 38.487 0.007 0.000 1.233 42 N HN 0.208 nan 8.380 nan 0.000 0.512 43 P HA 0.243 nan 4.420 nan 0.000 0.277 43 P C -0.506 176.802 177.300 0.014 0.000 1.271 43 P CA -0.409 62.697 63.100 0.010 0.000 0.795 43 P CB 1.484 33.190 31.700 0.010 0.000 1.101 44 K N 0.751 121.160 120.400 0.015 0.000 2.278 44 K HA 0.316 4.637 4.320 0.001 0.000 0.289 44 K C -0.236 176.380 176.600 0.027 0.000 1.080 44 K CA 0.077 56.377 56.287 0.021 0.000 0.934 44 K CB -0.429 32.084 32.500 0.022 0.000 1.093 44 K HN 0.323 nan 8.250 nan 0.000 0.459 45 L N 2.444 123.686 121.223 0.031 0.000 2.341 45 L HA 0.657 4.998 4.340 0.001 0.000 0.267 45 L C -0.508 176.394 176.870 0.052 0.000 1.009 45 L CA -1.236 53.629 54.840 0.042 0.000 0.819 45 L CB 1.902 43.982 42.059 0.034 0.000 1.323 45 L HN 0.205 nan 8.230 nan 0.000 0.425 46 V N 2.161 122.130 119.914 0.092 0.000 3.181 46 V HA 0.614 4.734 4.120 0.001 0.000 0.308 46 V C -1.249 174.941 176.094 0.161 0.000 1.214 46 V CA -0.626 61.743 62.300 0.114 0.000 1.053 46 V CB 3.202 35.190 31.823 0.276 0.000 1.069 46 V HN 0.610 nan 8.190 nan 0.000 0.441 47 L N 2.449 123.731 121.223 0.097 0.000 2.472 47 L HA 0.902 5.243 4.340 0.001 0.000 0.260 47 L C -1.945 175.030 176.870 0.174 0.000 0.963 47 L CA -0.436 54.494 54.840 0.150 0.000 0.829 47 L CB 2.117 44.198 42.059 0.038 0.000 1.348 47 L HN 0.529 nan 8.230 nan 0.000 0.408 48 V N 2.694 122.724 119.914 0.193 0.000 2.876 48 V HA 0.673 4.794 4.120 0.001 0.000 0.312 48 V C -0.847 175.334 176.094 0.145 0.000 1.085 48 V CA -0.161 62.225 62.300 0.143 0.000 0.945 48 V CB 2.512 34.316 31.823 -0.031 0.000 1.017 48 V HN 0.847 nan 8.190 nan 0.000 0.428 49 S N 5.883 121.675 115.700 0.152 0.000 2.498 49 S HA 0.749 5.220 4.470 0.001 0.000 0.317 49 S C -0.983 173.800 174.600 0.305 0.000 1.090 49 S CA -0.473 57.843 58.200 0.192 0.000 1.089 49 S CB 0.678 63.948 63.200 0.116 0.000 0.997 49 S HN 0.546 nan 8.310 nan 0.000 0.470 50 I N 3.858 124.614 120.570 0.310 0.000 2.433 50 I HA 0.458 4.628 4.170 0.001 0.000 0.292 50 I C 0.968 177.009 176.117 -0.126 0.000 1.001 50 I CA -0.585 60.828 61.300 0.190 0.000 1.119 50 I CB 1.887 40.019 38.000 0.221 0.000 1.289 50 I HN 0.740 nan 8.210 nan 0.000 0.438 51 G N 3.500 112.022 108.800 -0.464 0.000 2.491 51 G HA2 0.089 4.050 3.960 0.001 0.000 0.238 51 G HA3 0.089 4.050 3.960 0.001 0.000 0.238 51 G C 0.878 175.572 174.900 -0.344 0.000 1.277 51 G CA -0.278 44.285 45.100 -0.894 0.000 0.851 51 G HN 0.889 nan 8.290 nan 0.000 0.573 52 E N 0.938 120.974 120.200 -0.272 0.000 2.265 52 E HA -0.134 4.216 4.350 0.001 0.000 0.196 52 E C 1.495 178.054 176.600 -0.068 0.000 0.996 52 E CA 1.009 57.343 56.400 -0.110 0.000 0.832 52 E CB 0.014 29.671 29.700 -0.072 0.000 0.756 52 E HN 0.465 nan 8.360 nan 0.000 0.491 53 K N 0.575 120.928 120.400 -0.078 0.000 2.404 53 K HA 0.240 4.561 4.320 0.001 0.000 0.194 53 K C 0.106 176.686 176.600 -0.033 0.000 1.023 53 K CA 0.327 56.589 56.287 -0.042 0.000 1.094 53 K CB 0.875 33.358 32.500 -0.029 0.000 0.841 53 K HN 0.182 nan 8.250 nan 0.000 0.523 54 A N 1.563 124.357 122.820 -0.044 0.000 2.409 54 A HA 0.196 4.517 4.320 0.001 0.000 0.262 54 A C -0.182 177.389 177.584 -0.020 0.000 1.113 54 A CA -0.333 51.690 52.037 -0.024 0.000 0.790 54 A CB 0.228 19.214 19.000 -0.024 0.000 1.046 54 A HN 0.167 nan 8.150 nan 0.000 0.496 58 E N 1.132 121.329 120.200 -0.004 0.000 2.110 58 E HA -0.221 4.130 4.350 0.001 0.000 0.193 58 E C 1.115 177.674 176.600 -0.068 0.000 0.988 58 E CA 1.141 57.532 56.400 -0.015 0.000 0.804 58 E CB -0.255 29.432 29.700 -0.022 0.000 0.745 58 E HN 0.466 nan 8.360 nan 0.000 0.458 59 K N 0.945 121.268 120.400 -0.129 0.000 2.063 59 K HA -0.071 4.249 4.320 0.001 0.000 0.208 59 K C 2.385 178.899 176.600 -0.143 0.000 1.048 59 K CA 1.193 57.382 56.287 -0.164 0.000 0.928 59 K CB -0.397 31.959 32.500 -0.241 0.000 0.713 59 K HN 0.319 nan 8.250 nan 0.000 0.442 60 I N 1.111 121.546 120.570 -0.225 0.000 2.406 60 I HA -0.216 3.955 4.170 0.001 0.000 0.249 60 I C 2.548 178.545 176.117 -0.201 0.000 1.122 60 I CA 0.813 61.924 61.300 -0.315 0.000 1.431 60 I CB -0.228 37.319 38.000 -0.756 0.000 1.087 60 I HN 0.206 nan 8.210 nan 0.000 0.424 61 Q N 0.405 120.150 119.800 -0.091 0.000 2.135 61 Q HA -0.277 4.064 4.340 0.001 0.000 0.204 61 Q C 2.209 178.234 176.000 0.042 0.000 0.981 61 Q CA 1.697 57.556 55.803 0.093 0.000 0.856 61 Q CB -0.035 28.789 28.738 0.143 0.000 0.902 61 Q HN 0.592 nan 8.270 nan 0.000 0.425 62 Q N -0.566 119.232 119.800 -0.003 0.000 2.033 62 Q HA -0.087 4.253 4.340 0.001 0.000 0.196 62 Q C 2.287 178.283 176.000 -0.006 0.000 0.970 62 Q CA 1.487 57.288 55.803 -0.004 0.000 0.828 62 Q CB 0.047 28.773 28.738 -0.019 0.000 0.895 62 Q HN 0.351 nan 8.270 nan 0.000 0.440 63 S N 0.410 116.097 115.700 -0.022 0.000 2.453 63 S HA -0.066 4.405 4.470 0.001 0.000 0.231 63 S C 0.741 175.336 174.600 -0.008 0.000 1.005 63 S CA 0.411 58.601 58.200 -0.017 0.000 0.949 63 S CB 0.026 63.213 63.200 -0.023 0.000 0.774 63 S HN 0.183 nan 8.310 nan 0.000 0.510 64 K N 1.062 121.462 120.400 -0.001 0.000 3.016 64 K HA -0.183 4.138 4.320 0.001 0.000 0.262 64 K C -0.331 176.273 176.600 0.006 0.000 1.043 64 K CA 1.519 57.821 56.287 0.025 0.000 0.761 64 K CB -1.998 30.523 32.500 0.035 0.000 1.230 64 K HN 0.916 nan 8.250 nan 0.000 0.485 65 K N -0.807 119.589 120.400 -0.006 0.000 2.556 65 K HA 0.580 4.900 4.320 0.001 0.000 0.274 65 K C -0.923 175.693 176.600 0.026 0.000 0.966 65 K CA -1.097 55.160 56.287 -0.051 0.000 0.865 65 K CB 1.932 34.394 32.500 -0.063 0.000 1.444 65 K HN 0.037 nan 8.250 nan 0.000 0.433 66 Y N -2.119 118.147 120.300 -0.057 0.000 2.604 66 Y HA 0.717 5.268 4.550 0.001 0.000 0.331 66 Y C -2.025 173.851 175.900 -0.039 0.000 1.158 66 Y CA -1.098 56.961 58.100 -0.067 0.000 1.056 66 Y CB 1.068 39.471 38.460 -0.096 0.000 1.330 66 Y HN 0.873 nan 8.280 nan 0.000 0.457 67 A N 1.702 124.617 122.820 0.157 0.000 2.340 67 A HA 0.819 5.140 4.320 0.001 0.000 0.331 67 A C -1.517 176.150 177.584 0.138 0.000 1.140 67 A CA -0.928 51.160 52.037 0.086 0.000 0.801 67 A CB 1.403 20.413 19.000 0.017 0.000 1.234 67 A HN 0.818 nan 8.150 nan 0.000 0.469 68 V N 3.339 123.292 119.914 0.064 0.000 2.347 68 V HA 0.280 4.400 4.120 0.001 0.000 0.280 68 V C -0.400 175.609 176.094 -0.141 0.000 1.021 68 V CA -0.798 61.449 62.300 -0.088 0.000 0.847 68 V CB 1.184 32.841 31.823 -0.277 0.000 0.990 68 V HN 0.841 nan 8.190 nan 0.000 0.444 69 N N 5.695 124.307 118.700 -0.146 0.000 2.501 69 N HA 0.453 5.193 4.740 0.001 0.000 0.245 69 N C -0.555 174.876 175.510 -0.132 0.000 0.974 69 N CA -0.335 52.644 53.050 -0.118 0.000 0.941 69 N CB 2.124 40.549 38.487 -0.103 0.000 1.122 69 N HN 0.555 nan 8.380 nan 0.000 0.507 70 I N 2.955 123.450 120.570 -0.124 0.000 2.452 70 I HA 0.092 4.263 4.170 0.001 0.000 0.287 70 I C 0.629 176.718 176.117 -0.046 0.000 1.079 70 I CA -0.227 61.017 61.300 -0.094 0.000 1.387 70 I CB 0.607 38.562 38.000 -0.075 0.000 1.404 70 I HN 0.235 nan 8.210 nan 0.000 0.522 71 L N 6.273 127.481 121.223 -0.024 0.000 2.349 71 L HA 0.222 4.563 4.340 0.001 0.000 0.275 71 L C 0.862 177.736 176.870 0.007 0.000 1.115 71 L CA -0.240 54.596 54.840 -0.007 0.000 0.820 71 L CB 1.154 43.217 42.059 0.008 0.000 1.135 71 L HN 0.714 nan 8.230 nan 0.000 0.445 72 S N 1.769 117.468 115.700 -0.002 0.000 2.614 72 S HA 0.040 4.511 4.470 0.001 0.000 0.265 72 S C 0.797 175.400 174.600 0.005 0.000 1.303 72 S CA -0.399 57.803 58.200 0.003 0.000 1.000 72 S CB 1.300 64.497 63.200 -0.006 0.000 0.935 72 S HN 0.757 nan 8.310 nan 0.000 0.551 73 Q N 0.017 119.824 119.800 0.013 0.000 2.268 73 Q HA -0.195 4.146 4.340 0.001 0.000 0.210 73 Q C 0.280 176.272 176.000 -0.014 0.000 0.988 73 Q CA 1.886 57.696 55.803 0.012 0.000 0.883 73 Q CB -0.218 28.529 28.738 0.015 0.000 0.911 73 Q HN 0.749 nan 8.270 nan 0.000 0.430 74 D N -0.466 119.922 120.400 -0.020 0.000 2.319 74 D HA -0.002 4.638 4.640 0.001 0.000 0.230 74 D C 0.120 176.391 176.300 -0.048 0.000 1.094 74 D CA 0.482 54.462 54.000 -0.033 0.000 0.856 74 D CB 0.365 41.150 40.800 -0.026 0.000 0.915 74 D HN 0.325 nan 8.370 nan 0.000 0.517 75 Q N -0.388 119.379 119.800 -0.055 0.000 2.115 75 Q HA 0.134 4.474 4.340 0.001 0.000 0.249 75 Q C 1.394 177.335 176.000 -0.099 0.000 0.830 75 Q CA -0.157 55.611 55.803 -0.057 0.000 1.104 75 Q CB 1.032 29.752 28.738 -0.030 0.000 1.207 75 Q HN 0.011 nan 8.270 nan 0.000 0.464 76 K N 0.497 120.793 120.400 -0.172 0.000 2.063 76 K HA -0.140 4.181 4.320 0.001 0.000 0.208 76 K C 1.642 178.082 176.600 -0.267 0.000 1.048 76 K CA 1.315 57.389 56.287 -0.355 0.000 0.928 76 K CB 0.126 32.376 32.500 -0.417 0.000 0.713 76 K HN 0.078 nan 8.250 nan 0.000 0.442 77 V N 1.679 121.498 119.914 -0.158 0.000 2.332 77 V HA -0.269 3.852 4.120 0.001 0.000 0.248 77 V C 2.276 178.322 176.094 -0.081 0.000 1.055 77 V CA 1.691 63.925 62.300 -0.110 0.000 1.038 77 V CB -0.384 31.387 31.823 -0.088 0.000 0.651 77 V HN 0.354 nan 8.190 nan 0.000 0.450 78 L N -0.260 120.938 121.223 -0.041 0.000 2.046 78 L HA -0.109 4.232 4.340 0.001 0.000 0.208 78 L C 1.901 178.864 176.870 0.155 0.000 1.077 78 L CA 1.033 55.911 54.840 0.064 0.000 0.747 78 L CB -0.580 41.558 42.059 0.131 0.000 0.896 78 L HN 0.376 nan 8.230 nan 0.000 0.432 82 F N 1.575 121.535 119.950 0.017 0.000 2.802 82 F HA 0.460 4.987 4.527 0.001 0.000 0.300 82 F C 1.747 177.562 175.800 0.025 0.000 1.168 82 F CA 0.865 58.883 58.000 0.030 0.000 1.433 82 F CB 0.158 39.178 39.000 0.034 0.000 1.115 82 F HN 0.274 nan 8.300 nan 0.000 0.582 83 A N -0.452 122.451 122.820 0.139 0.000 2.387 83 A HA 0.495 4.816 4.320 0.001 0.000 0.234 83 A C 1.890 179.509 177.584 0.059 0.000 1.253 83 A CA 0.485 52.577 52.037 0.091 0.000 0.894 83 A CB -0.874 18.168 19.000 0.070 0.000 0.963 83 A HN 0.448 nan 8.150 nan 0.000 0.508 84 G N -0.685 108.138 108.800 0.039 0.000 2.198 84 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 84 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 84 G C 0.533 175.442 174.900 0.015 0.000 1.025 84 G CA 0.833 45.944 45.100 0.020 0.000 0.769 84 G HN 0.515 nan 8.290 nan 0.000 0.507 85 Q N -1.157 118.652 119.800 0.015 0.000 2.319 85 Q HA 0.491 4.832 4.340 0.001 0.000 0.202 85 Q C 1.024 177.029 176.000 0.009 0.000 0.896 85 Q CA 0.321 56.139 55.803 0.025 0.000 0.942 85 Q CB 0.270 29.040 28.738 0.052 0.000 1.083 85 Q HN 0.669 nan 8.270 nan 0.000 0.510 86 L N 0.106 121.321 121.223 -0.014 0.000 2.346 86 L HA 0.347 4.688 4.340 0.001 0.000 0.274 86 L C 0.872 177.727 176.870 -0.025 0.000 1.007 86 L CA -0.745 54.080 54.840 -0.025 0.000 0.818 86 L CB 1.580 43.609 42.059 -0.050 0.000 1.284 86 L HN -0.037 nan 8.230 nan 0.000 0.424 87 E N 1.231 121.420 120.200 -0.019 0.000 2.150 87 E HA -0.110 4.241 4.350 0.001 0.000 0.193 87 E C 0.287 176.872 176.600 -0.024 0.000 0.985 87 E CA 1.108 57.498 56.400 -0.016 0.000 0.814 87 E CB 0.214 29.908 29.700 -0.011 0.000 0.752 87 E HN 0.356 nan 8.360 nan 0.000 0.466 88 K N 1.434 121.814 120.400 -0.033 0.000 2.394 88 K HA 0.269 4.589 4.320 0.001 0.000 0.260 88 K C -2.703 173.861 176.600 -0.060 0.000 0.967 88 K CA -2.030 54.234 56.287 -0.039 0.000 0.855 88 K CB 1.579 34.060 32.500 -0.033 0.000 1.101 88 K HN -0.262 nan 8.250 nan 0.000 0.433 89 P HA -0.011 nan 4.420 nan 0.000 0.271 89 P C -0.757 176.479 177.300 -0.108 0.000 1.218 89 P CA -0.722 62.314 63.100 -0.106 0.000 0.780 89 P CB 0.779 32.425 31.700 -0.090 0.000 0.901 90 V N -1.140 118.682 119.914 -0.154 0.000 2.904 90 V HA 0.398 4.519 4.120 0.001 0.000 0.305 90 V C 0.021 176.050 176.094 -0.109 0.000 1.067 90 V CA -0.745 61.479 62.300 -0.127 0.000 1.044 90 V CB 1.265 33.006 31.823 -0.137 0.000 1.050 90 V HN 0.378 nan 8.190 nan 0.000 0.475 91 D N 2.572 122.928 120.400 -0.073 0.000 2.365 91 D HA 0.365 5.006 4.640 0.001 0.000 0.237 91 D C -0.301 175.953 176.300 -0.076 0.000 1.190 91 D CA 0.029 54.003 54.000 -0.044 0.000 0.867 91 D CB 0.843 41.627 40.800 -0.026 0.000 1.050 91 D HN 0.581 nan 8.370 nan 0.000 0.491 92 V N 4.786 124.643 119.914 -0.094 0.000 2.509 92 V HA 0.177 4.298 4.120 0.001 0.000 0.284 92 V C 0.379 176.246 176.094 -0.379 0.000 1.047 92 V CA -0.788 61.345 62.300 -0.278 0.000 0.952 92 V CB 1.495 33.081 31.823 -0.395 0.000 0.988 92 V HN 0.480 nan 8.190 nan 0.000 0.469 93 Q N 4.496 124.091 119.800 -0.341 0.000 2.323 93 Q HA 0.389 4.730 4.340 0.001 0.000 0.257 93 Q C -0.998 174.791 176.000 -0.352 0.000 1.022 93 Q CA 0.257 55.920 55.803 -0.234 0.000 0.919 93 Q CB 0.538 29.203 28.738 -0.123 0.000 1.220 93 Q HN 0.572 nan 8.270 nan 0.000 0.427 94 F N 1.633 121.596 119.950 0.021 0.000 2.450 94 F HA 0.283 4.810 4.527 0.001 0.000 0.332 94 F C 1.050 176.850 175.800 0.000 0.000 1.093 94 F CA -0.632 57.374 58.000 0.010 0.000 1.003 94 F CB 1.437 40.443 39.000 0.009 0.000 1.151 94 F HN 0.463 nan 8.300 nan 0.000 0.474 95 E N 0.080 120.398 120.200 0.198 0.000 2.504 95 E HA 0.580 4.931 4.350 0.001 0.000 0.235 95 E C -1.495 175.163 176.600 0.096 0.000 0.827 95 E CA -1.119 55.345 56.400 0.108 0.000 0.903 95 E CB 1.881 31.614 29.700 0.056 0.000 1.622 95 E HN 0.556 nan 8.360 nan 0.000 0.392 96 E N -0.027 120.203 120.200 0.051 0.000 2.272 96 E HA 0.527 4.877 4.350 0.001 0.000 0.269 96 E C -2.046 174.564 176.600 0.017 0.000 0.877 96 E CA -0.865 55.553 56.400 0.029 0.000 0.755 96 E CB 2.063 31.774 29.700 0.017 0.000 1.192 96 E HN 0.342 nan 8.360 nan 0.000 0.422 97 L N 2.937 124.165 121.223 0.007 0.000 2.562 97 L HA 0.475 4.815 4.340 0.001 0.000 0.266 97 L C 0.063 176.927 176.870 -0.011 0.000 0.949 97 L CA 0.645 55.485 54.840 -0.000 0.000 0.879 97 L CB 1.770 43.830 42.059 0.002 0.000 1.278 97 L HN 0.680 nan 8.230 nan 0.000 0.404 98 G N 3.167 111.959 108.800 -0.013 0.000 2.283 98 G HA2 0.047 4.008 3.960 0.001 0.000 0.280 98 G HA3 0.047 4.008 3.960 0.001 0.000 0.280 98 G C 1.076 175.962 174.900 -0.024 0.000 1.029 98 G CA 0.894 45.982 45.100 -0.020 0.000 0.840 98 G HN 2.227 nan 8.290 nan 0.000 0.505 99 G N -2.470 106.319 108.800 -0.019 0.000 2.159 99 G HA2 -0.150 3.810 3.960 0.001 0.000 0.256 99 G HA3 -0.150 3.810 3.960 0.001 0.000 0.256 99 G C 0.245 175.129 174.900 -0.027 0.000 0.977 99 G CA 0.736 45.824 45.100 -0.021 0.000 0.652 99 G HN 1.396 nan 8.290 nan 0.000 0.531 100 L N 1.598 122.806 121.223 -0.026 0.000 2.342 100 L HA 0.605 4.945 4.340 0.001 0.000 0.271 100 L C -1.958 174.898 176.870 -0.023 0.000 1.008 100 L CA -2.537 52.285 54.840 -0.031 0.000 0.818 100 L CB 2.262 44.303 42.059 -0.030 0.000 1.296 100 L HN -0.132 nan 8.230 nan 0.000 0.427 101 P HA 0.185 nan 4.420 nan 0.000 0.276 101 P C -1.168 176.169 177.300 0.062 0.000 1.235 101 P CA -0.134 62.942 63.100 -0.040 0.000 0.772 101 P CB 1.129 32.672 31.700 -0.260 0.000 0.871 102 V N 1.237 121.250 119.914 0.165 0.000 3.102 102 V HA 0.560 4.681 4.120 0.001 0.000 0.312 102 V C -0.069 176.138 176.094 0.190 0.000 1.135 102 V CA -1.318 61.064 62.300 0.136 0.000 1.022 102 V CB 1.988 33.843 31.823 0.053 0.000 1.056 102 V HN 0.268 nan 8.190 nan 0.000 0.436 103 I N 1.993 122.601 120.570 0.062 0.000 2.342 103 I HA 0.351 4.522 4.170 0.001 0.000 0.291 103 I C 0.591 176.677 176.117 -0.051 0.000 1.010 103 I CA -0.322 60.947 61.300 -0.053 0.000 1.308 103 I CB 1.200 39.135 38.000 -0.108 0.000 1.400 103 I HN 0.724 nan 8.210 nan 0.000 0.488 104 K N 5.857 126.213 120.400 -0.073 0.000 2.489 104 K HA -0.062 4.259 4.320 0.001 0.000 0.278 104 K C -0.047 176.525 176.600 -0.047 0.000 1.000 104 K CA 0.431 56.690 56.287 -0.047 0.000 1.012 104 K CB 0.325 32.795 32.500 -0.051 0.000 0.903 104 K HN 0.659 nan 8.250 nan 0.000 0.485 105 D N -0.098 120.284 120.400 -0.030 0.000 3.028 105 D HA -0.187 4.453 4.640 0.001 0.000 0.207 105 D C -0.309 175.975 176.300 -0.026 0.000 1.100 105 D CA 1.291 55.275 54.000 -0.027 0.000 0.995 105 D CB -1.439 39.343 40.800 -0.030 0.000 1.108 105 D HN 0.691 nan 8.370 nan 0.000 0.421 106 A N 0.176 122.978 122.820 -0.029 0.000 2.507 106 A HA 0.261 4.581 4.320 0.001 0.000 0.235 106 A C 1.622 179.194 177.584 -0.020 0.000 1.070 106 A CA 0.324 52.343 52.037 -0.029 0.000 0.768 106 A CB 0.272 19.250 19.000 -0.037 0.000 1.011 106 A HN 0.202 nan 8.150 nan 0.000 0.502 107 L N 1.325 122.538 121.223 -0.017 0.000 2.042 107 L HA 0.203 4.544 4.340 0.001 0.000 0.210 107 L C 0.946 177.812 176.870 -0.008 0.000 1.076 107 L CA 2.600 57.435 54.840 -0.008 0.000 0.749 107 L CB -0.839 41.220 42.059 -0.000 0.000 0.893 107 L HN 1.075 nan 8.230 nan 0.000 0.432 108 A N -1.315 121.495 122.820 -0.018 0.000 2.594 108 A HA 0.713 5.034 4.320 0.001 0.000 0.295 108 A C -1.298 176.267 177.584 -0.032 0.000 1.071 108 A CA -0.637 51.390 52.037 -0.016 0.000 0.685 108 A CB 1.034 20.031 19.000 -0.006 0.000 1.285 108 A HN 0.270 nan 8.150 nan 0.000 0.405 109 Q N 0.289 120.076 119.800 -0.021 0.000 2.323 109 Q HA 0.708 5.048 4.340 0.001 0.000 0.271 109 Q C -1.533 174.458 176.000 -0.014 0.000 1.048 109 Q CA -0.231 55.557 55.803 -0.024 0.000 0.792 109 Q CB 2.716 31.447 28.738 -0.012 0.000 1.280 109 Q HN 0.604 nan 8.270 nan 0.000 0.441 110 I N 1.501 122.060 120.570 -0.019 0.000 2.497 110 I HA 0.296 4.467 4.170 0.001 0.000 0.284 110 I C -0.732 175.378 176.117 -0.012 0.000 1.060 110 I CA -0.427 60.873 61.300 0.000 0.000 1.071 110 I CB 2.071 40.088 38.000 0.029 0.000 1.216 110 I HN 0.453 nan 8.210 nan 0.000 0.442 111 S N 4.444 120.126 115.700 -0.031 0.000 2.508 111 S HA 0.668 5.139 4.470 0.001 0.000 0.284 111 S C -0.585 173.942 174.600 -0.123 0.000 1.192 111 S CA -0.536 57.623 58.200 -0.070 0.000 1.070 111 S CB 1.264 64.433 63.200 -0.050 0.000 1.004 111 S HN 0.628 nan 8.310 nan 0.000 0.493 112 C N 2.403 121.556 119.300 -0.245 0.000 2.898 112 C HA 0.605 5.066 4.460 0.001 0.000 0.304 112 C C -0.865 173.925 174.990 -0.333 0.000 1.237 112 C CA -1.142 57.668 59.018 -0.345 0.000 1.529 112 C CB 1.798 29.139 27.740 -0.666 0.000 2.021 112 C HN 0.671 nan 8.230 nan 0.000 0.474 113 Q N 1.296 120.965 119.800 -0.218 0.000 2.316 113 Q HA 0.441 4.782 4.340 0.001 0.000 0.264 113 Q C -0.607 175.333 176.000 -0.099 0.000 0.987 113 Q CA -0.413 55.308 55.803 -0.137 0.000 0.852 113 Q CB 2.010 30.707 28.738 -0.067 0.000 1.287 113 Q HN 0.628 nan 8.270 nan 0.000 0.448 114 V N 3.264 123.158 119.914 -0.032 0.000 2.540 114 V HA -0.020 4.100 4.120 0.001 0.000 0.297 114 V C 1.354 177.500 176.094 0.086 0.000 1.024 114 V CA 0.388 62.749 62.300 0.101 0.000 1.105 114 V CB 0.403 32.351 31.823 0.209 0.000 0.938 114 V HN 0.727 nan 8.190 nan 0.000 0.482 115 V N 1.204 121.175 119.914 0.096 0.000 3.645 115 V HA 0.421 4.541 4.120 0.001 0.000 0.275 115 V C 0.505 176.643 176.094 0.073 0.000 1.356 115 V CA 0.310 62.651 62.300 0.068 0.000 1.051 115 V CB -0.448 31.400 31.823 0.043 0.000 0.828 115 V HN 0.856 nan 8.190 nan 0.000 0.441 116 N N -0.209 118.552 118.700 0.102 0.000 2.504 116 N HA 0.379 5.119 4.740 0.001 0.000 0.268 116 N C -1.782 173.768 175.510 0.067 0.000 1.184 116 N CA -0.467 52.624 53.050 0.069 0.000 0.875 116 N CB 2.448 40.959 38.487 0.041 0.000 1.630 116 N HN 0.336 nan 8.380 nan 0.000 0.486 117 E N 1.538 121.734 120.200 -0.006 0.000 2.224 117 E HA 0.448 4.799 4.350 0.001 0.000 0.265 117 E C -1.419 175.090 176.600 -0.152 0.000 0.878 117 E CA -0.767 55.541 56.400 -0.154 0.000 0.759 117 E CB 2.694 32.311 29.700 -0.137 0.000 1.164 117 E HN 0.158 nan 8.360 nan 0.000 0.414 118 V N 3.461 123.253 119.914 -0.204 0.000 2.482 118 V HA 0.171 4.292 4.120 0.001 0.000 0.295 118 V C -0.194 175.811 176.094 -0.149 0.000 1.026 118 V CA -0.832 61.391 62.300 -0.129 0.000 0.856 118 V CB 1.620 33.394 31.823 -0.081 0.000 1.001 118 V HN 0.663 nan 8.190 nan 0.000 0.424 119 Q N 2.923 122.655 119.800 -0.114 0.000 2.337 119 Q HA 0.582 4.923 4.340 0.001 0.000 0.270 119 Q C -0.153 175.817 176.000 -0.050 0.000 1.002 119 Q CA -0.007 55.745 55.803 -0.085 0.000 0.888 119 Q CB 1.215 29.915 28.738 -0.063 0.000 1.222 119 Q HN 0.965 nan 8.270 nan 0.000 0.400 120 A N 4.074 126.878 122.820 -0.026 0.000 2.679 120 A HA 0.580 4.900 4.320 0.001 0.000 0.288 120 A C 0.323 177.917 177.584 0.017 0.000 1.160 120 A CA 0.053 52.085 52.037 -0.010 0.000 0.763 120 A CB 0.548 19.541 19.000 -0.012 0.000 1.270 120 A HN 1.079 nan 8.150 nan 0.000 0.417 121 G N 2.410 111.212 108.800 0.003 0.000 2.685 121 G HA2 -0.406 3.554 3.960 0.001 0.000 0.329 121 G HA3 -0.406 3.554 3.960 0.001 0.000 0.329 121 G C 0.785 175.709 174.900 0.041 0.000 1.271 121 G CA 1.164 46.270 45.100 0.010 0.000 1.003 121 G HN 0.670 nan 8.290 nan 0.000 0.549 122 D N 0.841 121.294 120.400 0.089 0.000 2.315 122 D HA 0.074 4.715 4.640 0.001 0.000 0.211 122 D C 1.096 177.478 176.300 0.137 0.000 0.977 122 D CA 1.647 55.739 54.000 0.152 0.000 0.894 122 D CB -0.086 40.913 40.800 0.332 0.000 0.910 122 D HN 0.546 nan 8.370 nan 0.000 0.490 123 H N -2.683 116.382 119.070 -0.009 0.000 2.946 123 H HA 0.478 5.034 4.556 0.001 0.000 0.365 123 H C -0.619 174.679 175.328 -0.051 0.000 1.197 123 H CA -0.595 55.450 56.048 -0.006 0.000 1.131 123 H CB 1.850 31.620 29.762 0.013 0.000 1.849 123 H HN -0.356 nan 8.280 nan 0.000 0.555 124 T N 2.320 116.882 114.554 0.014 0.000 2.829 124 T HA 0.428 4.778 4.350 0.001 0.000 0.280 124 T C -0.333 174.229 174.700 -0.229 0.000 0.999 124 T CA -0.797 61.192 62.100 -0.184 0.000 0.983 124 T CB 0.542 69.192 68.868 -0.363 0.000 0.968 124 T HN 0.219 nan 8.240 nan 0.000 0.446 125 L N 3.576 124.646 121.223 -0.255 0.000 2.265 125 L HA 0.484 4.825 4.340 0.001 0.000 0.288 125 L C -0.801 175.895 176.870 -0.290 0.000 1.058 125 L CA -0.578 54.168 54.840 -0.156 0.000 0.809 125 L CB 0.180 42.196 42.059 -0.072 0.000 1.179 125 L HN 0.574 nan 8.230 nan 0.000 0.429 126 F N 4.042 124.023 119.950 0.052 0.000 2.332 126 F HA 0.425 4.953 4.527 0.001 0.000 0.368 126 F C 0.406 176.328 175.800 0.203 0.000 1.110 126 F CA -0.413 57.656 58.000 0.115 0.000 1.087 126 F CB 0.895 39.953 39.000 0.098 0.000 1.235 126 F HN 0.288 nan 8.300 nan 0.000 0.470 127 I N 3.236 123.982 120.570 0.295 0.000 2.352 127 I HA 0.377 4.547 4.170 0.001 0.000 0.290 127 I C 0.737 177.007 176.117 0.256 0.000 1.036 127 I CA -0.017 61.422 61.300 0.232 0.000 1.336 127 I CB 0.640 38.710 38.000 0.116 0.000 1.407 127 I HN 0.674 nan 8.210 nan 0.000 0.497 128 G N 4.869 113.814 108.800 0.243 0.000 2.461 128 G HA2 0.394 4.354 3.960 0.001 0.000 0.323 128 G HA3 0.394 4.354 3.960 0.001 0.000 0.323 128 G C -0.999 173.906 174.900 0.008 0.000 1.229 128 G CA -0.457 44.670 45.100 0.045 0.000 0.941 128 G HN 0.627 nan 8.290 nan 0.000 0.477 129 E N 1.759 121.942 120.200 -0.029 0.000 2.259 129 E HA 0.359 4.710 4.350 0.001 0.000 0.281 129 E C -0.230 176.342 176.600 -0.048 0.000 1.027 129 E CA -0.556 55.833 56.400 -0.019 0.000 0.838 129 E CB 1.183 30.877 29.700 -0.010 0.000 1.066 129 E HN 0.181 nan 8.360 nan 0.000 0.401 130 V N 4.762 124.665 119.914 -0.018 0.000 2.488 130 V HA 0.047 4.167 4.120 0.001 0.000 0.277 130 V C 1.305 177.387 176.094 -0.020 0.000 1.046 130 V CA 0.482 62.771 62.300 -0.019 0.000 0.986 130 V CB 0.964 32.799 31.823 0.020 0.000 0.989 130 V HN 0.978 nan 8.190 nan 0.000 0.475 131 T N -0.027 114.507 114.554 -0.033 0.000 3.000 131 T HA 0.242 4.592 4.350 0.001 0.000 0.248 131 T C 0.140 174.831 174.700 -0.015 0.000 1.034 131 T CA 0.082 62.167 62.100 -0.024 0.000 1.060 131 T CB 0.194 69.043 68.868 -0.033 0.000 0.983 131 T HN 0.634 nan 8.240 nan 0.000 0.482 132 D N -0.335 120.056 120.400 -0.015 0.000 2.837 132 D HA 0.652 5.293 4.640 0.001 0.000 0.220 132 D C -1.582 174.717 176.300 -0.002 0.000 1.236 132 D CA -0.440 53.555 54.000 -0.008 0.000 0.838 132 D CB 2.344 43.137 40.800 -0.011 0.000 1.647 132 D HN 0.217 nan 8.370 nan 0.000 0.486 133 I N 1.405 121.977 120.570 0.004 0.000 2.686 133 I HA 0.451 4.621 4.170 0.001 0.000 0.295 133 I C -0.984 175.138 176.117 0.007 0.000 1.114 133 I CA -0.739 60.567 61.300 0.010 0.000 1.038 133 I CB 2.102 40.113 38.000 0.019 0.000 1.238 133 I HN 0.084 nan 8.210 nan 0.000 0.420 134 K N 5.668 126.071 120.400 0.006 0.000 2.482 134 K HA 0.740 5.061 4.320 0.001 0.000 0.251 134 K C -1.664 174.939 176.600 0.005 0.000 0.936 134 K CA -0.260 56.030 56.287 0.005 0.000 0.791 134 K CB 1.982 34.484 32.500 0.002 0.000 1.213 134 K HN 0.435 nan 8.250 nan 0.000 0.428 135 I N 2.075 122.649 120.570 0.007 0.000 2.689 135 I HA 0.486 4.657 4.170 0.001 0.000 0.299 135 I C -0.246 175.874 176.117 0.006 0.000 1.059 135 I CA -0.645 60.660 61.300 0.008 0.000 1.055 135 I CB 2.475 40.483 38.000 0.014 0.000 1.243 135 I HN 0.773 nan 8.210 nan 0.000 0.425 136 T N -0.443 114.113 114.554 0.005 0.000 2.864 136 T HA 0.450 4.800 4.350 0.001 0.000 0.289 136 T C -0.208 174.495 174.700 0.006 0.000 1.082 136 T CA -0.724 61.378 62.100 0.003 0.000 1.009 136 T CB 1.999 70.867 68.868 -0.000 0.000 1.234 136 T HN 0.410 nan 8.240 nan 0.000 0.526 137 E N 0.751 120.954 120.200 0.005 0.000 2.405 137 E HA 0.201 4.552 4.350 0.001 0.000 0.214 137 E C 0.088 176.691 176.600 0.005 0.000 1.101 137 E CA -0.167 56.237 56.400 0.006 0.000 1.254 137 E CB 0.252 29.956 29.700 0.005 0.000 1.240 137 E HN 0.592 nan 8.360 nan 0.000 0.439 138 Q N 0.367 120.170 119.800 0.005 0.000 2.396 138 Q HA 0.146 4.486 4.340 0.001 0.000 0.221 138 Q C -0.150 175.855 176.000 0.009 0.000 1.025 138 Q CA -0.288 55.518 55.803 0.004 0.000 0.946 138 Q CB 0.824 29.562 28.738 0.001 0.000 1.224 138 Q HN 0.028 nan 8.270 nan 0.000 0.539 139 D N 1.817 122.223 120.400 0.010 0.000 2.264 139 D HA 0.255 4.896 4.640 0.001 0.000 0.249 139 D C -2.240 174.073 176.300 0.022 0.000 1.070 139 D CA -1.346 52.663 54.000 0.015 0.000 0.912 139 D CB 0.886 41.695 40.800 0.015 0.000 1.193 139 D HN 0.242 nan 8.370 nan 0.000 0.427 140 P HA 0.220 nan 4.420 nan 0.000 0.290 140 P C -0.506 176.833 177.300 0.065 0.000 1.275 140 P CA -0.826 62.299 63.100 0.043 0.000 0.841 140 P CB 1.148 32.876 31.700 0.046 0.000 1.042 141 L N 3.158 124.428 121.223 0.078 0.000 2.410 141 L HA 0.241 4.582 4.340 0.001 0.000 0.273 141 L C -0.447 176.538 176.870 0.191 0.000 1.152 141 L CA 0.185 55.103 54.840 0.131 0.000 0.855 141 L CB -0.481 41.648 42.059 0.116 0.000 1.129 141 L HN 0.245 nan 8.230 nan 0.000 0.463 142 L N 4.703 126.082 121.223 0.259 0.000 2.322 142 L HA 0.543 4.883 4.340 0.001 0.000 0.269 142 L C -1.101 176.037 176.870 0.446 0.000 1.012 142 L CA -0.722 54.285 54.840 0.278 0.000 0.815 142 L CB 1.797 43.975 42.059 0.199 0.000 1.295 142 L HN 0.489 nan 8.230 nan 0.000 0.438 143 F N 2.092 122.147 119.950 0.175 0.000 2.561 143 F HA 0.656 5.184 4.527 0.001 0.000 0.313 143 F C -1.256 174.657 175.800 0.189 0.000 1.126 143 F CA -0.834 57.243 58.000 0.128 0.000 0.918 143 F CB 1.759 40.769 39.000 0.016 0.000 1.199 143 F HN 0.224 nan 8.300 nan 0.000 0.444 144 F N 3.889 123.597 119.950 -0.403 0.000 2.622 144 F HA 0.384 4.913 4.527 0.002 0.000 0.318 144 F C 0.178 175.751 175.800 -0.379 0.000 1.135 144 F CA -0.579 57.230 58.000 -0.319 0.000 1.015 144 F CB 1.812 40.620 39.000 -0.320 0.000 1.275 144 F HN 0.388 nan 8.300 nan 0.000 0.457 145 S N 3.861 118.862 115.700 -1.166 0.000 3.581 145 S HA -0.070 4.401 4.470 0.001 0.000 0.354 145 S C 1.100 175.354 174.600 -0.578 0.000 1.059 145 S CA 1.837 59.494 58.200 -0.905 0.000 1.060 145 S CB -1.651 60.950 63.200 -0.999 0.000 0.908 145 S HN 2.454 nan 8.310 nan 0.000 0.475 146 G N -0.528 107.847 108.800 -0.708 0.000 2.184 146 G HA2 -0.295 3.666 3.960 0.001 0.000 0.264 146 G HA3 -0.295 3.666 3.960 0.001 0.000 0.264 146 G C -0.153 174.327 174.900 -0.700 0.000 0.975 146 G CA 0.883 45.635 45.100 -0.579 0.000 0.642 146 G HN 0.675 nan 8.290 nan 0.000 0.536 147 K N -0.879 118.993 120.400 -0.881 0.000 2.385 147 K HA 0.568 4.888 4.320 0.001 0.000 0.248 147 K C -0.776 175.532 176.600 -0.487 0.000 0.955 147 K CA -1.035 54.942 56.287 -0.517 0.000 0.816 147 K CB 1.494 33.830 32.500 -0.273 0.000 1.250 147 K HN 0.046 nan 8.250 nan 0.000 0.434 148 Y N 1.361 121.651 120.300 -0.017 0.000 2.346 148 Y HA 0.156 4.706 4.550 0.001 0.000 0.330 148 Y C 0.843 176.649 175.900 -0.157 0.000 1.178 148 Y CA 0.488 58.653 58.100 0.108 0.000 1.331 148 Y CB 0.551 39.092 38.460 0.136 0.000 1.253 148 Y HN 0.360 nan 8.280 nan 0.000 0.529 149 H N 0.671 119.894 119.070 0.256 0.000 2.966 149 H HA 0.417 4.974 4.556 0.001 0.000 0.330 149 H C -1.117 174.279 175.328 0.113 0.000 1.292 149 H CA -0.998 55.132 56.048 0.137 0.000 1.127 149 H CB 2.176 31.991 29.762 0.088 0.000 1.863 149 H HN 0.597 nan 8.280 nan 0.000 0.543 150 Q N 0.636 120.564 119.800 0.213 0.000 2.458 150 Q HA 0.442 4.783 4.340 0.001 0.000 0.282 150 Q C -0.481 175.562 176.000 0.072 0.000 1.106 150 Q CA -1.017 54.856 55.803 0.116 0.000 0.814 150 Q CB 3.024 31.808 28.738 0.077 0.000 1.425 150 Q HN 0.312 nan 8.270 nan 0.000 0.437 151 L N 1.355 122.600 121.223 0.037 0.000 2.456 151 L HA 0.274 4.614 4.340 0.001 0.000 0.272 151 L C 0.329 177.201 176.870 0.003 0.000 1.189 151 L CA -0.410 54.432 54.840 0.004 0.000 0.846 151 L CB 0.440 42.498 42.059 -0.001 0.000 1.111 151 L HN 0.692 nan 8.230 nan 0.000 0.475 152 A N 3.879 126.690 122.820 -0.014 0.000 2.511 152 A HA 0.233 4.553 4.320 0.001 0.000 0.242 152 A C -0.038 177.541 177.584 -0.008 0.000 1.069 152 A CA 0.051 52.081 52.037 -0.011 0.000 0.763 152 A CB 0.306 19.292 19.000 -0.023 0.000 1.001 152 A HN 0.816 nan 8.150 nan 0.000 0.498 153 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.802 55.803 -0.002 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