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 2vl2_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE XSLAPNIISQ L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.531 177.584 -0.088 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 2 P HA 0.248 nan 4.420 nan 0.000 0.264 2 P C -0.014 177.218 177.300 -0.112 0.000 1.183 2 P CA 0.064 63.105 63.100 -0.098 0.000 0.763 2 P CB 0.342 32.000 31.700 -0.071 0.000 0.807 3 I N 2.959 123.436 120.570 -0.155 0.000 2.634 3 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 3 I C 0.590 176.641 176.117 -0.111 0.000 1.124 3 I CA 0.063 61.269 61.300 -0.156 0.000 1.417 3 I CB 0.252 38.113 38.000 -0.232 0.000 1.396 3 I HN 0.443 nan 8.210 nan 0.000 0.571 4 K N 5.238 125.589 120.400 -0.082 0.000 2.480 4 K HA 0.477 4.797 4.320 -0.000 0.000 0.258 4 K C -1.318 175.260 176.600 -0.036 0.000 0.990 4 K CA -0.968 55.288 56.287 -0.052 0.000 0.857 4 K CB 1.447 33.923 32.500 -0.040 0.000 1.384 4 K HN 0.269 nan 8.250 nan 0.000 0.446 5 V N 1.478 121.382 119.914 -0.017 0.000 2.644 5 V HA 0.130 4.250 4.120 -0.000 0.000 0.305 5 V C 1.378 177.467 176.094 -0.009 0.000 1.053 5 V CA 2.164 64.462 62.300 -0.004 0.000 1.186 5 V CB -0.039 31.788 31.823 0.007 0.000 0.895 5 V HN 1.146 nan 8.190 nan 0.000 0.490 6 G N 3.946 112.742 108.800 -0.006 0.000 2.339 6 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.209 6 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.209 6 G C -0.046 174.844 174.900 -0.016 0.000 1.015 6 G CA -0.036 45.059 45.100 -0.008 0.000 0.635 6 G HN 0.656 nan 8.290 nan 0.000 0.499 7 D N 1.728 122.111 120.400 -0.028 0.000 2.362 7 D HA 0.599 5.239 4.640 -0.000 0.000 0.242 7 D C 0.895 177.173 176.300 -0.036 0.000 1.132 7 D CA 0.835 54.810 54.000 -0.041 0.000 0.907 7 D CB 1.267 42.027 40.800 -0.066 0.000 1.195 7 D HN 0.733 nan 8.370 nan 0.000 0.429 8 A N 1.514 124.311 122.820 -0.037 0.000 2.287 8 A HA 0.399 4.719 4.320 -0.000 0.000 0.273 8 A C 0.030 177.584 177.584 -0.050 0.000 1.091 8 A CA -0.414 51.604 52.037 -0.031 0.000 0.817 8 A CB 0.335 19.322 19.000 -0.021 0.000 1.069 8 A HN 0.482 nan 8.150 nan 0.000 0.492 9 I N 1.281 121.827 120.570 -0.040 0.000 2.472 9 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 9 I C -1.877 174.225 176.117 -0.024 0.000 1.016 9 I CA -1.820 59.459 61.300 -0.034 0.000 1.348 9 I CB 0.969 38.934 38.000 -0.059 0.000 1.417 9 I HN 0.403 nan 8.210 nan 0.000 0.521 10 P HA 0.061 nan 4.420 nan 0.000 0.265 10 P C -0.830 176.484 177.300 0.023 0.000 1.187 10 P CA -0.147 62.931 63.100 -0.036 0.000 0.766 10 P CB 0.444 32.092 31.700 -0.087 0.000 0.820 11 A N 3.306 126.127 122.820 0.003 0.000 3.117 11 A HA 0.311 4.631 4.320 -0.000 0.000 0.255 11 A C 0.498 178.083 177.584 0.002 0.000 1.583 11 A CA -0.446 51.595 52.037 0.008 0.000 1.234 11 A CB -1.190 17.808 19.000 -0.002 0.000 1.076 11 A HN 0.445 nan 8.150 nan 0.000 0.653 12 V N -2.077 117.850 119.914 0.022 0.000 2.881 12 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 12 V C 0.104 176.169 176.094 -0.048 0.000 1.070 12 V CA -0.805 61.497 62.300 0.003 0.000 1.074 12 V CB 0.954 32.810 31.823 0.055 0.000 1.012 12 V HN 0.511 nan 8.190 nan 0.000 0.482 13 E N 2.153 122.294 120.200 -0.099 0.000 2.089 13 E HA 0.536 4.886 4.350 -0.000 0.000 0.284 13 E C -0.267 176.131 176.600 -0.337 0.000 1.023 13 E CA -0.306 55.977 56.400 -0.196 0.000 0.819 13 E CB 1.217 30.797 29.700 -0.200 0.000 1.076 13 E HN 0.921 nan 8.360 nan 0.000 0.396 14 V N 0.786 120.483 119.914 -0.361 0.000 3.229 14 V HA 0.706 4.826 4.120 -0.000 0.000 0.310 14 V C -0.573 175.155 176.094 -0.609 0.000 1.206 14 V CA -0.839 61.205 62.300 -0.427 0.000 1.051 14 V CB 1.043 32.767 31.823 -0.166 0.000 1.183 14 V HN 0.445 nan 8.190 nan 0.000 0.466 15 F N -0.432 119.485 119.950 -0.056 0.000 2.575 15 F HA 0.796 5.323 4.527 -0.000 0.000 0.330 15 F C 0.086 175.841 175.800 -0.074 0.000 1.056 15 F CA -0.530 57.426 58.000 -0.073 0.000 0.964 15 F CB 1.785 40.722 39.000 -0.106 0.000 1.258 15 F HN 0.739 nan 8.300 nan 0.000 0.484 16 E N 0.090 120.365 120.200 0.126 0.000 2.294 16 E HA 0.459 4.809 4.350 -0.000 0.000 0.272 16 E C 0.348 176.963 176.600 0.025 0.000 0.896 16 E CA 0.217 56.644 56.400 0.046 0.000 0.802 16 E CB 1.320 31.026 29.700 0.010 0.000 1.267 16 E HN 0.810 nan 8.360 nan 0.000 0.406 17 G N 4.439 113.247 108.800 0.012 0.000 2.640 17 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.226 17 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.226 17 G C 0.083 174.955 174.900 -0.047 0.000 1.222 17 G CA 0.594 45.701 45.100 0.012 0.000 0.729 17 G HN 0.536 nan 8.290 nan 0.000 0.516 18 E N 0.073 120.202 120.200 -0.117 0.000 2.392 18 E HA 0.403 4.753 4.350 -0.000 0.000 0.279 18 E C -2.374 174.039 176.600 -0.311 0.000 0.964 18 E CA -1.763 54.455 56.400 -0.304 0.000 0.777 18 E CB 2.591 32.245 29.700 -0.077 0.000 1.249 18 E HN 0.010 nan 8.360 nan 0.000 0.449 19 P HA -0.138 nan 4.420 nan 0.000 0.218 19 P C 1.259 178.544 177.300 -0.025 0.000 1.148 19 P CA 1.322 64.133 63.100 -0.482 0.000 0.822 19 P CB 0.103 31.459 31.700 -0.573 0.000 0.784 20 G N -0.880 107.905 108.800 -0.026 0.000 2.498 20 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 20 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 20 G C 0.650 175.595 174.900 0.076 0.000 1.119 20 G CA 0.304 45.434 45.100 0.049 0.000 0.766 20 G HN 0.278 nan 8.290 nan 0.000 0.552 21 N N 1.327 120.078 118.700 0.085 0.000 2.589 21 N HA 0.257 4.997 4.740 -0.000 0.000 0.232 21 N C -0.492 175.077 175.510 0.099 0.000 1.015 21 N CA 0.060 53.153 53.050 0.072 0.000 0.931 21 N CB 1.304 39.817 38.487 0.042 0.000 1.150 21 N HN 0.253 nan 8.380 nan 0.000 0.512 22 K N 0.815 121.242 120.400 0.044 0.000 2.143 22 K HA 0.551 4.871 4.320 -0.000 0.000 0.272 22 K C -0.446 176.105 176.600 -0.082 0.000 1.001 22 K CA -0.617 55.631 56.287 -0.066 0.000 0.915 22 K CB 1.760 34.209 32.500 -0.085 0.000 1.047 22 K HN 0.068 nan 8.250 nan 0.000 0.458 23 V N 2.496 122.328 119.914 -0.137 0.000 2.686 23 V HA 0.168 4.288 4.120 -0.000 0.000 0.306 23 V C -0.568 175.466 176.094 -0.100 0.000 1.065 23 V CA -1.115 61.132 62.300 -0.088 0.000 0.894 23 V CB 1.903 33.689 31.823 -0.062 0.000 1.004 23 V HN 0.761 nan 8.190 nan 0.000 0.424 24 N N 3.887 122.554 118.700 -0.055 0.000 2.419 24 N HA 0.267 5.007 4.740 -0.000 0.000 0.264 24 N C 0.897 176.414 175.510 0.011 0.000 1.031 24 N CA -0.312 52.717 53.050 -0.036 0.000 0.951 24 N CB 1.725 40.197 38.487 -0.023 0.000 1.101 24 N HN 0.782 nan 8.380 nan 0.000 0.488 25 L N 3.418 124.650 121.223 0.016 0.000 2.079 25 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 25 L C 2.004 178.950 176.870 0.126 0.000 1.081 25 L CA 1.644 56.523 54.840 0.065 0.000 0.752 25 L CB -0.265 41.802 42.059 0.014 0.000 0.896 25 L HN 0.678 nan 8.230 nan 0.000 0.433 26 A N -0.342 122.522 122.820 0.073 0.000 1.855 26 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 26 A C 2.007 179.653 177.584 0.103 0.000 1.191 26 A CA 1.569 53.655 52.037 0.081 0.000 0.613 26 A CB -0.509 18.515 19.000 0.039 0.000 0.829 26 A HN 0.491 nan 8.150 nan 0.000 0.442 27 E N -0.685 119.553 120.200 0.064 0.000 2.118 27 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 27 E C 1.918 178.551 176.600 0.055 0.000 0.992 27 E CA 1.262 57.690 56.400 0.046 0.000 0.804 27 E CB -0.283 29.427 29.700 0.017 0.000 0.741 27 E HN 0.507 nan 8.360 nan 0.000 0.458 28 L N -0.243 121.032 121.223 0.085 0.000 2.083 28 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 28 L C 1.581 178.444 176.870 -0.013 0.000 1.083 28 L CA 1.692 56.556 54.840 0.041 0.000 0.752 28 L CB -0.135 41.977 42.059 0.088 0.000 0.899 28 L HN 0.027 nan 8.230 nan 0.000 0.433 29 F N -0.506 119.435 119.950 -0.016 0.000 2.727 29 F HA 0.178 4.705 4.527 -0.000 0.000 0.302 29 F C 1.114 176.915 175.800 0.000 0.000 1.097 29 F CA -0.309 57.688 58.000 -0.005 0.000 1.330 29 F CB -0.044 38.959 39.000 0.004 0.000 1.084 29 F HN -0.073 nan 8.300 nan 0.000 0.578 30 K N 0.650 121.125 120.400 0.124 0.000 2.416 30 K HA 0.266 4.586 4.320 -0.000 0.000 0.283 30 K C 1.189 177.814 176.600 0.042 0.000 1.037 30 K CA 0.892 57.225 56.287 0.077 0.000 0.995 30 K CB 0.235 32.765 32.500 0.049 0.000 0.938 30 K HN 0.339 nan 8.250 nan 0.000 0.475 31 G N 3.135 111.962 108.800 0.045 0.000 2.155 31 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.257 31 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.257 31 G C -0.424 174.488 174.900 0.020 0.000 0.983 31 G CA 0.661 45.778 45.100 0.027 0.000 0.676 31 G HN 0.607 nan 8.290 nan 0.000 0.528 32 K N -0.597 119.821 120.400 0.030 0.000 2.350 32 K HA 0.580 4.900 4.320 -0.000 0.000 0.241 32 K C -0.130 176.497 176.600 0.045 0.000 0.994 32 K CA -0.973 55.318 56.287 0.007 0.000 0.839 32 K CB 1.830 34.291 32.500 -0.064 0.000 1.244 32 K HN 0.074 nan 8.250 nan 0.000 0.443 33 K N 0.883 121.300 120.400 0.029 0.000 2.262 33 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 33 K C -0.708 175.923 176.600 0.052 0.000 1.066 33 K CA -0.332 55.989 56.287 0.058 0.000 0.901 33 K CB 0.839 33.365 32.500 0.043 0.000 1.089 33 K HN 0.776 nan 8.250 nan 0.000 0.476 34 G N 1.599 110.482 108.800 0.139 0.000 2.680 34 G HA2 0.572 4.532 3.960 -0.000 0.000 0.290 34 G HA3 0.572 4.532 3.960 -0.000 0.000 0.290 34 G C -1.593 173.492 174.900 0.307 0.000 1.355 34 G CA -0.586 44.606 45.100 0.153 0.000 0.903 34 G HN 0.419 nan 8.290 nan 0.000 0.474 35 V N 0.369 120.466 119.914 0.305 0.000 2.604 35 V HA 0.653 4.772 4.120 -0.000 0.000 0.305 35 V C -0.937 175.364 176.094 0.345 0.000 1.043 35 V CA -0.715 61.761 62.300 0.293 0.000 0.888 35 V CB 1.610 33.569 31.823 0.227 0.000 0.995 35 V HN 0.700 nan 8.190 nan 0.000 0.429 36 L N 6.513 127.876 121.223 0.234 0.000 2.381 36 L HA 0.829 5.168 4.340 -0.000 0.000 0.274 36 L C -0.961 175.909 176.870 0.001 0.000 0.988 36 L CA -0.164 54.718 54.840 0.069 0.000 0.824 36 L CB 1.498 43.490 42.059 -0.112 0.000 1.263 36 L HN 0.603 nan 8.230 nan 0.000 0.410 37 F N 2.227 121.887 119.950 -0.483 0.000 2.611 37 F HA 1.017 5.543 4.527 -0.000 0.000 0.324 37 F C -0.005 175.199 175.800 -0.993 0.000 1.061 37 F CA -0.971 56.566 58.000 -0.773 0.000 0.954 37 F CB 1.510 40.037 39.000 -0.788 0.000 1.301 37 F HN 0.605 nan 8.300 nan 0.000 0.482 38 G N 0.463 108.486 108.800 -1.294 0.000 2.524 38 G HA2 0.654 4.614 3.960 -0.000 0.000 0.310 38 G HA3 0.654 4.614 3.960 -0.000 0.000 0.310 38 G C -1.705 173.035 174.900 -0.267 0.000 1.279 38 G CA -0.830 43.723 45.100 -0.912 0.000 0.974 38 G HN 1.395 nan 8.290 nan 0.000 0.484 39 V N 0.098 119.935 119.914 -0.129 0.000 2.823 39 V HA 0.682 4.802 4.120 -0.000 0.000 0.312 39 V C -2.230 173.825 176.094 -0.065 0.000 1.072 39 V CA -2.327 59.992 62.300 0.032 0.000 0.937 39 V CB 2.398 34.292 31.823 0.119 0.000 1.013 39 V HN 0.421 nan 8.190 nan 0.000 0.430 40 P HA 0.167 nan 4.420 nan 0.000 0.218 40 P C 0.638 177.675 177.300 -0.438 0.000 1.148 40 P CA 1.868 64.830 63.100 -0.230 0.000 0.822 40 P CB 0.071 31.677 31.700 -0.156 0.000 0.784 41 G N -2.265 106.322 108.800 -0.355 0.000 2.655 41 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 41 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 41 G C -1.454 173.064 174.900 -0.636 0.000 1.485 41 G CA -0.163 44.679 45.100 -0.430 0.000 0.869 41 G HN 0.126 nan 8.290 nan 0.000 0.540 42 A N 0.552 122.872 122.820 -0.832 0.000 2.498 42 A HA 0.614 4.934 4.320 -0.000 0.000 0.239 42 A C 0.750 177.751 177.584 -0.971 0.000 1.068 42 A CA 0.688 51.718 52.037 -1.678 0.000 0.766 42 A CB -0.488 17.928 19.000 -0.973 0.000 1.003 42 A HN 1.730 nan 8.150 nan 0.000 0.497 43 F N -0.696 118.503 119.950 -1.251 0.000 2.794 43 F HA -0.240 4.287 4.527 -0.000 0.000 0.335 43 F C 1.360 177.123 175.800 -0.061 0.000 0.653 43 F CA 1.340 59.178 58.000 -0.271 0.000 1.266 43 F CB -2.471 36.453 39.000 -0.127 0.000 1.666 43 F HN 0.877 nan 8.300 nan 0.000 0.314 44 T N -2.353 112.210 114.554 0.014 0.000 2.904 44 T HA 0.460 4.810 4.350 -0.000 0.000 0.290 44 T C -1.246 173.557 174.700 0.172 0.000 1.018 44 T CA -1.389 60.787 62.100 0.127 0.000 1.075 44 T CB 2.126 71.075 68.868 0.136 0.000 0.986 44 T HN -0.223 nan 8.240 nan 0.000 0.523 45 P HA -0.057 nan 4.420 nan 0.000 0.213 45 P C 1.862 179.263 177.300 0.167 0.000 1.170 45 P CA 1.628 64.827 63.100 0.165 0.000 0.902 45 P CB -0.469 31.305 31.700 0.124 0.000 0.789 46 G N -0.882 108.006 108.800 0.147 0.000 2.421 46 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 46 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 46 G C 1.551 176.566 174.900 0.192 0.000 1.171 46 G CA 1.149 46.332 45.100 0.138 0.000 0.775 46 G HN 0.262 nan 8.290 nan 0.000 0.543 47 C N 0.691 120.129 119.300 0.231 0.000 2.435 47 C HA 0.080 4.540 4.460 -0.000 0.000 0.279 47 C C 3.301 178.560 174.990 0.449 0.000 1.321 47 C CA 1.097 60.327 59.018 0.354 0.000 1.752 47 C CB -0.701 27.193 27.740 0.256 0.000 1.959 47 C HN 0.371 nan 8.230 nan 0.000 0.500 48 S N 0.300 116.242 115.700 0.403 0.000 2.456 48 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 48 S C 1.786 176.524 174.600 0.230 0.000 1.035 48 S CA 0.683 59.127 58.200 0.406 0.000 0.940 48 S CB -0.075 63.481 63.200 0.594 0.000 0.799 48 S HN 0.668 nan 8.310 nan 0.000 0.508 49 K N 0.364 120.890 120.400 0.211 0.000 2.356 49 K HA 0.205 4.525 4.320 -0.000 0.000 0.195 49 K C 1.095 177.757 176.600 0.103 0.000 1.037 49 K CA 0.833 57.217 56.287 0.162 0.000 1.014 49 K CB 0.296 32.881 32.500 0.142 0.000 0.815 49 K HN 0.184 nan 8.250 nan 0.000 0.507 50 T N -1.279 113.337 114.554 0.104 0.000 3.321 50 T HA 0.013 4.363 4.350 -0.000 0.000 0.251 50 T C 1.394 176.153 174.700 0.099 0.000 0.999 50 T CA -0.106 62.038 62.100 0.073 0.000 1.186 50 T CB -0.133 68.770 68.868 0.059 0.000 1.163 50 T HN 0.233 nan 8.240 nan 0.000 0.399 51 H N 0.627 119.717 119.070 0.034 0.000 2.256 51 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 51 H C 2.332 177.676 175.328 0.027 0.000 1.071 51 H CA 1.462 57.537 56.048 0.046 0.000 1.280 51 H CB -0.060 29.788 29.762 0.143 0.000 1.370 51 H HN 0.050 nan 8.280 nan 0.000 0.490 52 L N 1.217 122.472 121.223 0.052 0.000 1.994 52 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 52 L C -1.007 175.760 176.870 -0.172 0.000 1.071 52 L CA 1.589 56.345 54.840 -0.141 0.000 0.745 52 L CB -1.195 40.494 42.059 -0.617 0.000 0.892 52 L HN 0.191 nan 8.230 nan 0.000 0.431 53 P HA -0.136 nan 4.420 nan 0.000 0.216 53 P C 1.635 178.885 177.300 -0.082 0.000 1.150 53 P CA 1.903 64.941 63.100 -0.103 0.000 0.843 53 P CB -0.478 31.204 31.700 -0.030 0.000 0.787 54 G N -1.580 107.158 108.800 -0.103 0.000 2.442 54 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 54 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 54 G C 1.176 175.890 174.900 -0.311 0.000 1.141 54 G CA 0.440 45.419 45.100 -0.203 0.000 0.763 54 G HN 0.201 nan 8.290 nan 0.000 0.554 55 F N 0.046 119.834 119.950 -0.270 0.000 2.367 55 F HA 0.096 4.623 4.527 -0.000 0.000 0.298 55 F C 2.681 178.399 175.800 -0.137 0.000 1.094 55 F CA 0.244 58.086 58.000 -0.264 0.000 1.409 55 F CB 0.004 38.721 39.000 -0.471 0.000 1.064 55 F HN -0.034 nan 8.300 nan 0.000 0.528 56 V N -0.099 119.834 119.914 0.031 0.000 2.307 56 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 56 V C 2.105 178.187 176.094 -0.021 0.000 1.045 56 V CA 1.881 64.182 62.300 0.002 0.000 1.024 56 V CB -0.505 31.302 31.823 -0.026 0.000 0.651 56 V HN 0.281 nan 8.190 nan 0.000 0.449 57 E N -0.231 119.941 120.200 -0.048 0.000 2.118 57 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 57 E C 1.986 178.548 176.600 -0.063 0.000 0.992 57 E CA 1.030 57.397 56.400 -0.055 0.000 0.804 57 E CB -0.091 29.568 29.700 -0.069 0.000 0.741 57 E HN 0.547 nan 8.360 nan 0.000 0.458 58 Q N -0.493 119.252 119.800 -0.092 0.000 2.365 58 Q HA 0.152 4.492 4.340 -0.000 0.000 0.203 58 Q C 1.673 177.652 176.000 -0.036 0.000 0.929 58 Q CA 0.289 56.036 55.803 -0.093 0.000 0.948 58 Q CB 0.625 29.252 28.738 -0.184 0.000 1.043 58 Q HN 0.205 nan 8.270 nan 0.000 0.505 59 A N 1.458 124.272 122.820 -0.010 0.000 1.903 59 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 59 A C 1.990 179.575 177.584 0.003 0.000 1.191 59 A CA 1.429 53.474 52.037 0.013 0.000 0.638 59 A CB -0.155 18.851 19.000 0.009 0.000 0.823 59 A HN 0.192 nan 8.150 nan 0.000 0.451 60 E N -0.463 119.732 120.200 -0.009 0.000 2.150 60 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 60 E C 2.348 178.942 176.600 -0.010 0.000 0.985 60 E CA 1.070 57.464 56.400 -0.009 0.000 0.814 60 E CB -0.481 29.212 29.700 -0.012 0.000 0.752 60 E HN 0.588 nan 8.360 nan 0.000 0.466 61 A N 1.189 123.999 122.820 -0.017 0.000 1.873 61 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 61 A C 2.379 179.959 177.584 -0.007 0.000 1.186 61 A CA 0.975 53.000 52.037 -0.019 0.000 0.616 61 A CB -0.724 18.254 19.000 -0.036 0.000 0.823 61 A HN 0.167 nan 8.150 nan 0.000 0.442 62 L N -0.470 120.755 121.223 0.003 0.000 2.012 62 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 62 L C 2.644 179.528 176.870 0.023 0.000 1.073 62 L CA 2.097 56.953 54.840 0.028 0.000 0.748 62 L CB -0.528 41.571 42.059 0.066 0.000 0.891 62 L HN 0.457 nan 8.230 nan 0.000 0.431 63 K N 0.430 120.839 120.400 0.015 0.000 2.074 63 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 63 K C 2.096 178.699 176.600 0.004 0.000 1.048 63 K CA 1.557 57.848 56.287 0.006 0.000 0.926 63 K CB -0.158 32.342 32.500 -0.000 0.000 0.713 63 K HN 0.301 nan 8.250 nan 0.000 0.444 64 A N 1.048 123.870 122.820 0.002 0.000 2.070 64 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 64 A C 1.499 179.086 177.584 0.004 0.000 1.159 64 A CA 1.301 53.339 52.037 0.000 0.000 0.656 64 A CB -0.155 18.843 19.000 -0.003 0.000 0.800 64 A HN 0.180 nan 8.150 nan 0.000 0.453 65 K N -1.098 119.307 120.400 0.009 0.000 2.417 65 K HA 0.187 4.507 4.320 -0.000 0.000 0.196 65 K C 1.047 177.658 176.600 0.018 0.000 1.023 65 K CA 0.673 56.968 56.287 0.014 0.000 1.122 65 K CB -0.118 32.394 32.500 0.020 0.000 0.850 65 K HN 0.740 nan 8.250 nan 0.000 0.521 66 G N 0.928 109.736 108.800 0.014 0.000 2.157 66 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 66 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 66 G C 0.205 175.114 174.900 0.015 0.000 0.979 66 G CA 0.065 45.173 45.100 0.012 0.000 0.650 66 G HN 0.131 nan 8.290 nan 0.000 0.529 67 V N 0.768 120.694 119.914 0.021 0.000 2.529 67 V HA 0.224 4.344 4.120 -0.000 0.000 0.292 67 V C 1.362 177.453 176.094 -0.006 0.000 1.028 67 V CA 1.276 63.590 62.300 0.023 0.000 1.074 67 V CB 1.446 33.297 31.823 0.047 0.000 0.958 67 V HN 0.529 nan 8.190 nan 0.000 0.481 68 Q N 3.205 122.985 119.800 -0.032 0.000 2.350 68 Q HA 0.339 4.678 4.340 -0.000 0.000 0.225 68 Q C -0.101 175.830 176.000 -0.115 0.000 0.878 68 Q CA 0.219 55.985 55.803 -0.063 0.000 0.935 68 Q CB 1.660 30.360 28.738 -0.064 0.000 1.099 68 Q HN 0.566 nan 8.270 nan 0.000 0.527 69 V N 0.335 120.153 119.914 -0.160 0.000 2.891 69 V HA 0.434 4.554 4.120 -0.000 0.000 0.304 69 V C -1.806 174.172 176.094 -0.192 0.000 1.171 69 V CA -0.765 61.383 62.300 -0.254 0.000 0.943 69 V CB 2.299 33.820 31.823 -0.504 0.000 1.037 69 V HN -0.198 nan 8.190 nan 0.000 0.427 70 V N 5.626 125.472 119.914 -0.113 0.000 2.531 70 V HA 0.975 5.095 4.120 -0.000 0.000 0.301 70 V C 0.146 176.210 176.094 -0.049 0.000 1.034 70 V CA 0.096 62.391 62.300 -0.008 0.000 0.865 70 V CB 1.426 33.294 31.823 0.076 0.000 0.995 70 V HN 1.270 nan 8.190 nan 0.000 0.424 71 A N 3.121 125.919 122.820 -0.036 0.000 2.475 71 A HA 0.819 5.139 4.320 -0.000 0.000 0.301 71 A C -0.946 176.290 177.584 -0.580 0.000 1.059 71 A CA -0.525 51.410 52.037 -0.170 0.000 0.710 71 A CB 1.920 20.927 19.000 0.011 0.000 1.288 71 A HN 1.028 nan 8.150 nan 0.000 0.408 72 C N 2.849 121.711 119.300 -0.731 0.000 2.369 72 C HA 0.780 5.240 4.460 -0.000 0.000 0.322 72 C C -1.273 173.345 174.990 -0.621 0.000 1.258 72 C CA -0.565 57.736 59.018 -1.196 0.000 1.487 72 C CB 0.103 27.131 27.740 -1.186 0.000 2.165 72 C HN 0.869 nan 8.230 nan 0.000 0.483 73 L N 5.733 126.592 121.223 -0.606 0.000 2.322 73 L HA 0.809 5.149 4.340 -0.000 0.000 0.281 73 L C 0.130 176.845 176.870 -0.259 0.000 1.014 73 L CA 0.724 55.340 54.840 -0.374 0.000 0.815 73 L CB 1.883 43.678 42.059 -0.440 0.000 1.247 73 L HN 0.955 nan 8.230 nan 0.000 0.421 74 S N 2.554 118.162 115.700 -0.152 0.000 2.556 74 S HA 0.608 5.078 4.470 -0.000 0.000 0.271 74 S C -0.900 173.654 174.600 -0.077 0.000 1.135 74 S CA -0.839 57.287 58.200 -0.123 0.000 0.858 74 S CB 1.589 64.695 63.200 -0.157 0.000 1.114 74 S HN 0.203 nan 8.310 nan 0.000 0.468 75 V N 3.061 122.924 119.914 -0.085 0.000 2.229 75 V HA 0.380 4.500 4.120 -0.000 0.000 0.245 75 V C -0.223 175.830 176.094 -0.068 0.000 1.243 75 V CA 0.002 62.271 62.300 -0.052 0.000 1.176 75 V CB -1.621 30.172 31.823 -0.050 0.000 1.323 75 V HN 0.849 nan 8.190 nan 0.000 0.499 76 N N 1.573 120.253 118.700 -0.034 0.000 2.708 76 N HA 0.441 5.181 4.740 -0.000 0.000 0.257 76 N C -1.170 174.343 175.510 0.004 0.000 1.373 76 N CA -0.983 52.055 53.050 -0.020 0.000 0.843 76 N CB 1.826 40.291 38.487 -0.037 0.000 1.503 76 N HN 0.629 nan 8.380 nan 0.000 0.504 77 D N -0.413 119.989 120.400 0.004 0.000 2.358 77 D HA 0.404 5.044 4.640 -0.000 0.000 0.244 77 D C 0.626 176.882 176.300 -0.072 0.000 1.163 77 D CA -0.705 53.261 54.000 -0.057 0.000 0.945 77 D CB 0.783 41.571 40.800 -0.020 0.000 1.152 77 D HN 0.515 nan 8.370 nan 0.000 0.451 78 A N 0.272 122.940 122.820 -0.252 0.000 2.015 78 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 78 A C 1.717 179.209 177.584 -0.152 0.000 1.163 78 A CA 0.643 52.548 52.037 -0.219 0.000 0.646 78 A CB -0.932 17.868 19.000 -0.334 0.000 0.806 78 A HN 0.572 nan 8.150 nan 0.000 0.448 79 F N -0.190 119.762 119.950 0.004 0.000 2.102 79 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 79 F C 2.440 178.301 175.800 0.102 0.000 1.105 79 F CA 1.345 59.368 58.000 0.038 0.000 1.239 79 F CB -0.956 38.050 39.000 0.010 0.000 0.991 79 F HN 0.026 nan 8.300 nan 0.000 0.474 80 V N 0.093 120.181 119.914 0.291 0.000 2.295 80 V HA -0.289 3.830 4.120 -0.000 0.000 0.246 80 V C 2.573 178.864 176.094 0.328 0.000 1.049 80 V CA 2.382 64.871 62.300 0.315 0.000 1.024 80 V CB -1.373 30.590 31.823 0.233 0.000 0.648 80 V HN 0.556 nan 8.190 nan 0.000 0.447 81 T N -1.354 113.320 114.554 0.201 0.000 2.788 81 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 81 T C 1.990 176.820 174.700 0.217 0.000 1.044 81 T CA 1.508 63.736 62.100 0.213 0.000 1.139 81 T CB -0.865 68.079 68.868 0.126 0.000 0.867 81 T HN 0.464 nan 8.240 nan 0.000 0.454 82 G N 1.436 110.338 108.800 0.169 0.000 2.446 82 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 82 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 82 G C 1.688 176.697 174.900 0.181 0.000 1.168 82 G CA 0.662 45.847 45.100 0.141 0.000 0.771 82 G HN 0.475 nan 8.290 nan 0.000 0.551 83 E N -0.368 119.993 120.200 0.268 0.000 2.110 83 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 83 E C 2.067 178.884 176.600 0.361 0.000 0.988 83 E CA 0.774 57.369 56.400 0.324 0.000 0.804 83 E CB -0.289 29.656 29.700 0.409 0.000 0.745 83 E HN 0.623 nan 8.360 nan 0.000 0.458 84 W N 1.761 123.091 121.300 0.050 0.000 2.358 84 W HA -0.085 4.575 4.660 -0.000 0.000 0.303 84 W C 2.316 178.801 176.519 -0.057 0.000 1.208 84 W CA 2.068 59.205 57.345 -0.348 0.000 1.274 84 W CB -0.837 28.245 29.460 -0.630 0.000 1.138 84 W HN 0.063 nan 8.180 nan 0.000 0.515 85 G N 0.252 109.042 108.800 -0.016 0.000 2.446 85 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 85 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 85 G C 1.640 176.503 174.900 -0.060 0.000 1.168 85 G CA 1.190 46.220 45.100 -0.117 0.000 0.771 85 G HN 0.280 nan 8.290 nan 0.000 0.551 86 R N 0.523 121.030 120.500 0.010 0.000 2.081 86 R HA 0.036 4.375 4.340 -0.000 0.000 0.235 86 R C 2.998 179.287 176.300 -0.018 0.000 1.131 86 R CA 1.154 57.263 56.100 0.014 0.000 0.960 86 R CB -0.414 29.920 30.300 0.056 0.000 0.856 86 R HN 0.340 nan 8.270 nan 0.000 0.436 87 A N 0.498 123.305 122.820 -0.021 0.000 2.024 87 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 87 A C 1.183 178.546 177.584 -0.368 0.000 1.164 87 A CA 1.312 53.271 52.037 -0.131 0.000 0.643 87 A CB -0.369 18.603 19.000 -0.047 0.000 0.806 87 A HN 0.371 nan 8.150 nan 0.000 0.451 88 H N -1.376 117.592 119.070 -0.170 0.000 2.592 88 H HA 0.189 4.745 4.556 -0.000 0.000 0.279 88 H C -0.383 174.862 175.328 -0.137 0.000 1.089 88 H CA 0.113 56.047 56.048 -0.191 0.000 1.150 88 H CB 0.157 29.704 29.762 -0.358 0.000 1.575 88 H HN 0.484 nan 8.280 nan 0.000 0.547 89 K N 0.652 121.033 120.400 -0.032 0.000 3.257 89 K HA -0.187 4.133 4.320 -0.000 0.000 0.270 89 K C 0.777 177.361 176.600 -0.027 0.000 0.984 89 K CA 0.330 56.602 56.287 -0.025 0.000 0.739 89 K CB -1.028 31.459 32.500 -0.020 0.000 1.351 89 K HN 0.405 nan 8.250 nan 0.000 0.463 90 A N 0.272 123.066 122.820 -0.044 0.000 2.218 90 A HA -0.026 4.294 4.320 -0.000 0.000 0.209 90 A C 0.755 178.315 177.584 -0.040 0.000 1.168 90 A CA 0.070 52.074 52.037 -0.055 0.000 0.804 90 A CB 0.177 19.113 19.000 -0.107 0.000 0.834 90 A HN 0.396 nan 8.150 nan 0.000 0.482 91 E N 0.240 120.422 120.200 -0.030 0.000 2.529 91 E HA 0.200 4.550 4.350 -0.000 0.000 0.259 91 E C 1.246 177.833 176.600 -0.022 0.000 0.966 91 E CA 1.142 57.528 56.400 -0.023 0.000 0.937 91 E CB 0.183 29.874 29.700 -0.014 0.000 0.923 91 E HN 0.754 nan 8.360 nan 0.000 0.468 92 G N 4.471 113.256 108.800 -0.024 0.000 2.184 92 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 92 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 92 G C 0.856 175.743 174.900 -0.022 0.000 0.975 92 G CA 0.962 46.048 45.100 -0.023 0.000 0.642 92 G HN 0.589 nan 8.290 nan 0.000 0.536 93 K N -1.648 118.740 120.400 -0.021 0.000 2.485 93 K HA 0.457 4.777 4.320 -0.000 0.000 0.200 93 K C 0.163 176.764 176.600 0.002 0.000 1.344 93 K CA 0.709 56.992 56.287 -0.007 0.000 0.948 93 K CB 1.356 33.853 32.500 -0.004 0.000 1.454 93 K HN 0.230 nan 8.250 nan 0.000 0.502 94 V N 3.403 123.309 119.914 -0.014 0.000 2.577 94 V HA 0.327 4.447 4.120 -0.000 0.000 0.303 94 V C -0.886 175.166 176.094 -0.070 0.000 1.042 94 V CA -1.077 61.212 62.300 -0.019 0.000 0.872 94 V CB 1.797 33.633 31.823 0.021 0.000 0.998 94 V HN 0.173 nan 8.190 nan 0.000 0.423 95 R N 4.439 124.884 120.500 -0.091 0.000 2.267 95 R HA 0.385 4.725 4.340 -0.000 0.000 0.319 95 R C -0.826 175.394 176.300 -0.134 0.000 1.067 95 R CA -0.565 55.476 56.100 -0.098 0.000 0.936 95 R CB 0.725 30.967 30.300 -0.097 0.000 1.006 95 R HN 0.405 nan 8.270 nan 0.000 0.452 96 L N 5.806 126.968 121.223 -0.101 0.000 2.283 96 L HA 0.354 4.694 4.340 -0.000 0.000 0.287 96 L C 0.182 177.015 176.870 -0.062 0.000 1.073 96 L CA -0.092 54.693 54.840 -0.091 0.000 0.822 96 L CB 0.362 42.405 42.059 -0.027 0.000 1.186 96 L HN 0.393 nan 8.230 nan 0.000 0.436 97 L N 3.407 124.571 121.223 -0.099 0.000 2.313 97 L HA 0.607 4.947 4.340 -0.000 0.000 0.283 97 L C 0.345 177.190 176.870 -0.041 0.000 1.013 97 L CA -0.546 54.252 54.840 -0.071 0.000 0.816 97 L CB 1.877 43.867 42.059 -0.116 0.000 1.236 97 L HN 0.619 nan 8.230 nan 0.000 0.419 98 A N 1.642 124.484 122.820 0.036 0.000 2.274 98 A HA 0.449 4.769 4.320 -0.000 0.000 0.309 98 A C -0.547 177.117 177.584 0.134 0.000 1.226 98 A CA -0.291 51.796 52.037 0.083 0.000 0.853 98 A CB 0.537 19.607 19.000 0.117 0.000 1.146 98 A HN 0.688 nan 8.150 nan 0.000 0.518 99 D N 3.631 124.078 120.400 0.079 0.000 2.502 99 D HA 0.301 4.940 4.640 -0.000 0.000 0.301 99 D C -1.732 174.628 176.300 0.099 0.000 1.202 99 D CA -1.681 52.372 54.000 0.089 0.000 0.878 99 D CB 1.016 41.842 40.800 0.043 0.000 1.062 99 D HN 0.221 nan 8.370 nan 0.000 0.499 100 P HA -0.102 nan 4.420 nan 0.000 0.222 100 P C 1.137 178.481 177.300 0.073 0.000 1.147 100 P CA 1.034 64.184 63.100 0.083 0.000 0.790 100 P CB -0.015 31.726 31.700 0.067 0.000 0.780 101 T N -5.342 109.268 114.554 0.093 0.000 3.129 101 T HA 0.317 4.667 4.350 -0.000 0.000 0.251 101 T C 1.475 176.209 174.700 0.058 0.000 1.117 101 T CA 0.525 62.667 62.100 0.070 0.000 1.034 101 T CB -1.045 67.867 68.868 0.073 0.000 0.968 101 T HN 0.221 nan 8.240 nan 0.000 0.526 102 G N 0.951 109.790 108.800 0.066 0.000 2.160 102 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.251 102 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.251 102 G C 1.091 176.036 174.900 0.074 0.000 1.008 102 G CA 0.215 45.357 45.100 0.070 0.000 0.724 102 G HN 1.016 nan 8.290 nan 0.000 0.514 103 A N -0.291 122.574 122.820 0.074 0.000 1.892 103 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 103 A C 1.983 179.602 177.584 0.059 0.000 1.188 103 A CA 2.239 54.307 52.037 0.051 0.000 0.631 103 A CB -0.484 18.541 19.000 0.042 0.000 0.822 103 A HN 1.318 nan 8.150 nan 0.000 0.447 104 F N 0.991 120.923 119.950 -0.030 0.000 2.095 104 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 104 F C 2.338 178.109 175.800 -0.049 0.000 1.104 104 F CA 1.830 59.805 58.000 -0.042 0.000 1.232 104 F CB -0.638 38.346 39.000 -0.026 0.000 0.987 104 F HN 0.212 nan 8.300 nan 0.000 0.475 105 G N 0.064 108.934 108.800 0.116 0.000 2.418 105 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 105 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 105 G C 1.677 176.521 174.900 -0.093 0.000 1.158 105 G CA 0.865 45.970 45.100 0.009 0.000 0.771 105 G HN 0.357 nan 8.290 nan 0.000 0.545 106 K N 0.159 120.523 120.400 -0.061 0.000 2.057 106 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 106 K C 2.335 178.863 176.600 -0.120 0.000 1.049 106 K CA 1.330 57.576 56.287 -0.068 0.000 0.931 106 K CB -0.095 32.384 32.500 -0.036 0.000 0.714 106 K HN 0.334 nan 8.250 nan 0.000 0.440 107 E N 0.492 120.589 120.200 -0.171 0.000 2.150 107 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 107 E C 1.373 177.806 176.600 -0.277 0.000 0.985 107 E CA 1.654 57.927 56.400 -0.212 0.000 0.814 107 E CB 0.181 29.735 29.700 -0.242 0.000 0.752 107 E HN 0.394 nan 8.360 nan 0.000 0.466 108 T N -3.300 111.029 114.554 -0.375 0.000 3.044 108 T HA 0.138 4.488 4.350 -0.000 0.000 0.260 108 T C 0.315 174.858 174.700 -0.261 0.000 1.019 108 T CA 0.323 62.184 62.100 -0.399 0.000 0.921 108 T CB 0.106 68.560 68.868 -0.690 0.000 1.053 108 T HN 0.128 nan 8.240 nan 0.000 0.533 109 D N 0.331 120.618 120.400 -0.188 0.000 2.772 109 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 109 D C 0.317 176.554 176.300 -0.104 0.000 1.143 109 D CA 0.436 54.366 54.000 -0.117 0.000 0.700 109 D CB -1.695 39.048 40.800 -0.095 0.000 1.076 109 D HN 0.559 nan 8.370 nan 0.000 0.430 110 L N -0.389 120.762 121.223 -0.119 0.000 2.667 110 L HA 0.262 4.602 4.340 -0.000 0.000 0.232 110 L C 0.920 177.818 176.870 0.047 0.000 1.138 110 L CA -0.342 54.462 54.840 -0.059 0.000 0.921 110 L CB 0.092 42.064 42.059 -0.144 0.000 1.180 110 L HN 0.137 nan 8.230 nan 0.000 0.487 111 L N 0.801 122.040 121.223 0.027 0.000 2.397 111 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 111 L C 0.278 177.176 176.870 0.046 0.000 1.148 111 L CA -0.370 54.498 54.840 0.048 0.000 0.825 111 L CB 0.924 43.001 42.059 0.031 0.000 1.117 111 L HN 0.045 nan 8.230 nan 0.000 0.456 112 L N 1.542 122.800 121.223 0.058 0.000 2.479 112 L HA -0.012 4.328 4.340 -0.000 0.000 0.270 112 L C 0.582 177.483 176.870 0.052 0.000 1.236 112 L CA -0.261 54.617 54.840 0.062 0.000 0.823 112 L CB 0.216 42.324 42.059 0.081 0.000 1.098 112 L HN 0.697 nan 8.230 nan 0.000 0.500 113 D N -0.403 120.027 120.400 0.051 0.000 2.315 113 D HA -0.056 4.584 4.640 -0.000 0.000 0.275 113 D C 0.470 176.802 176.300 0.054 0.000 1.218 113 D CA -0.124 53.902 54.000 0.043 0.000 1.040 113 D CB 0.032 40.852 40.800 0.034 0.000 1.123 113 D HN 0.623 nan 8.370 nan 0.000 0.541 114 D N -1.665 118.762 120.400 0.045 0.000 2.340 114 D HA -0.022 4.618 4.640 -0.000 0.000 0.220 114 D C 1.219 177.551 176.300 0.053 0.000 1.039 114 D CA 0.055 54.085 54.000 0.049 0.000 0.866 114 D CB -0.261 40.560 40.800 0.036 0.000 0.913 114 D HN 0.169 nan 8.370 nan 0.000 0.523 115 S N 0.293 116.025 115.700 0.053 0.000 2.387 115 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 115 S C 1.713 176.342 174.600 0.047 0.000 1.035 115 S CA 0.818 59.045 58.200 0.045 0.000 1.014 115 S CB -0.146 63.082 63.200 0.046 0.000 0.836 115 S HN 0.402 nan 8.310 nan 0.000 0.466 116 L N 0.878 122.153 121.223 0.087 0.000 2.667 116 L HA 0.214 4.553 4.340 -0.000 0.000 0.232 116 L C 1.462 178.393 176.870 0.102 0.000 1.138 116 L CA -0.058 54.833 54.840 0.085 0.000 0.921 116 L CB -0.078 42.107 42.059 0.210 0.000 1.180 116 L HN 0.110 nan 8.230 nan 0.000 0.487 117 V N 0.297 120.270 119.914 0.099 0.000 2.568 117 V HA -0.283 3.837 4.120 -0.000 0.000 0.253 117 V C 2.630 178.755 176.094 0.051 0.000 1.072 117 V CA 2.255 64.614 62.300 0.097 0.000 1.084 117 V CB -0.431 31.433 31.823 0.069 0.000 0.676 117 V HN 0.696 nan 8.190 nan 0.000 0.469 118 S N 0.638 116.342 115.700 0.007 0.000 2.453 118 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 118 S C 1.832 176.398 174.600 -0.057 0.000 1.005 118 S CA 1.452 59.641 58.200 -0.018 0.000 0.949 118 S CB -0.469 62.717 63.200 -0.024 0.000 0.774 118 S HN 0.787 nan 8.310 nan 0.000 0.510 119 I N -4.554 115.939 120.570 -0.129 0.000 3.526 119 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 119 I C 1.460 177.428 176.117 -0.248 0.000 1.229 119 I CA 0.156 61.308 61.300 -0.246 0.000 1.408 119 I CB -0.127 37.623 38.000 -0.418 0.000 1.127 119 I HN 0.046 nan 8.210 nan 0.000 0.439 120 F N 2.100 122.054 119.950 0.006 0.000 2.656 120 F HA 0.476 5.003 4.527 0.000 0.000 0.291 120 F C 2.097 177.900 175.800 0.005 0.000 1.122 120 F CA 0.502 58.505 58.000 0.004 0.000 1.427 120 F CB 0.244 39.248 39.000 0.006 0.000 1.125 120 F HN 0.303 nan 8.300 nan 0.000 0.583 121 G N 0.584 109.485 108.800 0.168 0.000 2.217 121 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.246 121 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.246 121 G C 0.046 175.005 174.900 0.098 0.000 0.990 121 G CA 0.352 45.515 45.100 0.104 0.000 0.627 121 G HN 0.581 nan 8.290 nan 0.000 0.522 122 N N -1.741 117.038 118.700 0.132 0.000 3.339 122 N HA 0.469 5.209 4.740 -0.000 0.000 0.275 122 N C -0.885 174.686 175.510 0.102 0.000 1.514 122 N CA -1.032 52.072 53.050 0.091 0.000 0.879 122 N CB 0.256 38.779 38.487 0.062 0.000 1.557 122 N HN 0.241 nan 8.380 nan 0.000 0.524 123 R N 0.266 120.805 120.500 0.064 0.000 2.202 123 R HA 0.450 4.790 4.340 -0.000 0.000 0.334 123 R C -0.101 176.208 176.300 0.015 0.000 1.036 123 R CA -0.736 55.398 56.100 0.056 0.000 0.878 123 R CB 0.677 31.004 30.300 0.046 0.000 1.067 123 R HN 0.328 nan 8.270 nan 0.000 0.457 124 R N 2.024 122.508 120.500 -0.026 0.000 2.549 124 R HA 0.355 4.695 4.340 -0.000 0.000 0.259 124 R C 0.321 176.605 176.300 -0.027 0.000 1.095 124 R CA -0.965 55.064 56.100 -0.118 0.000 1.148 124 R CB 0.479 30.544 30.300 -0.392 0.000 1.181 124 R HN 0.437 nan 8.270 nan 0.000 0.571 125 L N 1.916 123.134 121.223 -0.009 0.000 2.426 125 L HA 0.160 4.500 4.340 -0.000 0.000 0.271 125 L C 0.711 177.654 176.870 0.122 0.000 1.169 125 L CA 0.027 54.932 54.840 0.108 0.000 0.836 125 L CB 0.373 42.538 42.059 0.176 0.000 1.112 125 L HN 0.242 nan 8.230 nan 0.000 0.465 126 K N 2.579 123.090 120.400 0.184 0.000 2.380 126 K HA 0.081 4.401 4.320 -0.000 0.000 0.267 126 K C 0.087 176.854 176.600 0.279 0.000 0.990 126 K CA -0.162 56.242 56.287 0.195 0.000 0.946 126 K CB 0.344 32.955 32.500 0.185 0.000 0.937 126 K HN 0.418 nan 8.250 nan 0.000 0.491 127 R N 2.803 123.423 120.500 0.200 0.000 2.401 127 R HA 0.145 4.485 4.340 -0.000 0.000 0.299 127 R C -0.891 175.583 176.300 0.289 0.000 1.064 127 R CA 0.076 56.289 56.100 0.188 0.000 1.000 127 R CB 0.071 30.421 30.300 0.083 0.000 0.973 127 R HN 0.539 nan 8.270 nan 0.000 0.438 128 F N 0.440 120.531 119.950 0.235 0.000 2.686 128 F HA 0.594 5.121 4.527 -0.000 0.000 0.311 128 F C -1.518 174.459 175.800 0.296 0.000 1.128 128 F CA -0.987 57.136 58.000 0.206 0.000 0.946 128 F CB 1.317 40.411 39.000 0.156 0.000 1.336 128 F HN 0.453 nan 8.300 nan 0.000 0.457 129 S N 2.047 118.031 115.700 0.474 0.000 2.595 129 S HA 0.915 5.385 4.470 -0.000 0.000 0.281 129 S C -1.038 173.825 174.600 0.439 0.000 1.117 129 S CA -0.747 57.690 58.200 0.395 0.000 0.873 129 S CB 2.098 65.525 63.200 0.377 0.000 1.108 129 S HN 1.337 nan 8.310 nan 0.000 0.477 130 M N 0.191 120.000 119.600 0.348 0.000 2.465 130 M HA 0.677 5.157 4.480 -0.000 0.000 0.284 130 M C -1.938 174.485 176.300 0.206 0.000 1.212 130 M CA -1.014 54.438 55.300 0.253 0.000 0.910 130 M CB 1.769 34.504 32.600 0.226 0.000 1.725 130 M HN 0.348 nan 8.290 nan 0.000 0.477 131 V N 2.587 122.600 119.914 0.165 0.000 2.407 131 V HA 0.630 4.749 4.120 -0.000 0.000 0.278 131 V C -0.275 175.901 176.094 0.136 0.000 1.037 131 V CA -0.535 61.858 62.300 0.156 0.000 0.900 131 V CB 1.450 33.348 31.823 0.125 0.000 0.983 131 V HN 0.696 nan 8.190 nan 0.000 0.459 132 V N 4.351 124.369 119.914 0.173 0.000 2.680 132 V HA 0.602 4.722 4.120 -0.000 0.000 0.309 132 V C -0.562 175.636 176.094 0.173 0.000 1.052 132 V CA -0.696 61.697 62.300 0.156 0.000 0.908 132 V CB 1.925 33.834 31.823 0.144 0.000 1.001 132 V HN 0.907 nan 8.190 nan 0.000 0.431 133 Q N 2.458 122.331 119.800 0.123 0.000 2.290 133 Q HA 0.410 4.750 4.340 -0.000 0.000 0.269 133 Q C -0.524 175.530 176.000 0.090 0.000 1.016 133 Q CA -0.316 55.549 55.803 0.103 0.000 0.754 133 Q CB 1.245 30.026 28.738 0.071 0.000 1.247 133 Q HN 0.769 nan 8.270 nan 0.000 0.451 134 D N 3.871 124.330 120.400 0.099 0.000 2.886 134 D HA -0.216 4.424 4.640 -0.000 0.000 0.221 134 D C 0.897 177.246 176.300 0.083 0.000 1.227 134 D CA 2.455 56.507 54.000 0.086 0.000 0.746 134 D CB -0.949 39.883 40.800 0.054 0.000 0.935 134 D HN 1.064 nan 8.370 nan 0.000 0.399 135 G N 0.463 109.332 108.800 0.114 0.000 2.328 135 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 135 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 135 G C 0.509 175.423 174.900 0.024 0.000 1.014 135 G CA 0.355 45.493 45.100 0.063 0.000 0.620 135 G HN 0.564 nan 8.290 nan 0.000 0.530 136 I N 1.983 122.574 120.570 0.036 0.000 2.395 136 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 136 I C 1.114 177.246 176.117 0.025 0.000 1.023 136 I CA -0.906 60.406 61.300 0.020 0.000 1.350 136 I CB 1.230 39.243 38.000 0.022 0.000 1.409 136 I HN -0.077 nan 8.210 nan 0.000 0.507 137 V N 8.435 128.355 119.914 0.008 0.000 2.479 137 V HA 0.065 4.185 4.120 -0.000 0.000 0.281 137 V C 1.363 177.475 176.094 0.029 0.000 1.031 137 V CA 0.001 62.312 62.300 0.018 0.000 1.038 137 V CB 0.358 32.180 31.823 -0.002 0.000 0.981 137 V HN 0.692 nan 8.190 nan 0.000 0.478 138 K N 3.168 123.597 120.400 0.048 0.000 2.370 138 K HA 0.468 4.788 4.320 -0.000 0.000 0.194 138 K C 0.372 177.002 176.600 0.050 0.000 1.070 138 K CA 0.641 56.956 56.287 0.047 0.000 0.998 138 K CB 1.226 33.759 32.500 0.055 0.000 0.911 138 K HN 0.707 nan 8.250 nan 0.000 0.533 139 A N 1.211 124.070 122.820 0.065 0.000 2.517 139 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 139 A C -1.882 175.756 177.584 0.089 0.000 1.050 139 A CA -0.689 51.391 52.037 0.071 0.000 0.694 139 A CB 1.352 20.400 19.000 0.080 0.000 1.277 139 A HN 0.075 nan 8.150 nan 0.000 0.400 140 L N 2.338 123.609 121.223 0.079 0.000 2.376 140 L HA 0.629 4.968 4.340 -0.000 0.000 0.275 140 L C -1.429 175.506 176.870 0.109 0.000 0.987 140 L CA -0.357 54.538 54.840 0.092 0.000 0.828 140 L CB 1.680 43.763 42.059 0.039 0.000 1.249 140 L HN 0.629 nan 8.230 nan 0.000 0.409 141 N N 5.100 123.902 118.700 0.169 0.000 2.569 141 N HA 0.397 5.136 4.740 -0.000 0.000 0.254 141 N C -1.366 174.271 175.510 0.212 0.000 1.004 141 N CA -0.293 52.855 53.050 0.163 0.000 0.904 141 N CB 2.371 40.958 38.487 0.166 0.000 1.165 141 N HN 0.318 nan 8.380 nan 0.000 0.513 142 V N 1.790 121.795 119.914 0.153 0.000 2.398 142 V HA 0.170 4.290 4.120 -0.000 0.000 0.286 142 V C 0.475 176.640 176.094 0.118 0.000 1.026 142 V CA -0.874 61.527 62.300 0.168 0.000 0.868 142 V CB 1.776 33.662 31.823 0.106 0.000 0.982 142 V HN 0.405 nan 8.190 nan 0.000 0.443 143 E N 5.966 126.238 120.200 0.120 0.000 2.558 143 E HA 0.008 4.358 4.350 -0.000 0.000 0.255 143 E C -1.568 175.069 176.600 0.061 0.000 0.968 143 E CA -1.227 55.216 56.400 0.071 0.000 0.939 143 E CB 0.888 30.622 29.700 0.057 0.000 0.921 143 E HN 0.421 nan 8.360 nan 0.000 0.477 144 P HA -0.159 nan 4.420 nan 0.000 0.218 144 P C 0.636 177.958 177.300 0.037 0.000 1.148 144 P CA 1.295 64.417 63.100 0.037 0.000 0.822 144 P CB 0.266 31.982 31.700 0.028 0.000 0.784 145 D N -2.797 117.626 120.400 0.039 0.000 2.369 145 D HA 0.143 4.783 4.640 -0.000 0.000 0.211 145 D C 1.448 177.780 176.300 0.053 0.000 1.077 145 D CA 0.402 54.426 54.000 0.040 0.000 0.842 145 D CB -0.433 40.388 40.800 0.034 0.000 0.947 145 D HN 0.205 nan 8.370 nan 0.000 0.509 146 G N 0.359 109.196 108.800 0.062 0.000 2.320 146 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.242 146 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.242 146 G C 1.201 176.152 174.900 0.086 0.000 1.033 146 G CA 1.082 46.230 45.100 0.080 0.000 0.620 146 G HN 0.754 nan 8.290 nan 0.000 0.517 147 T N -1.696 112.902 114.554 0.072 0.000 2.986 147 T HA 0.556 4.906 4.350 -0.000 0.000 0.264 147 T C 1.512 176.241 174.700 0.049 0.000 0.964 147 T CA 1.187 63.333 62.100 0.076 0.000 0.895 147 T CB 0.611 69.537 68.868 0.096 0.000 1.163 147 T HN 1.486 nan 8.240 nan 0.000 0.517 148 G N 1.453 110.273 108.800 0.032 0.000 2.653 148 G HA2 0.558 4.517 3.960 -0.000 0.000 0.265 148 G HA3 0.558 4.517 3.960 -0.000 0.000 0.265 148 G C -0.642 174.242 174.900 -0.027 0.000 1.237 148 G CA -0.781 44.327 45.100 0.012 0.000 0.946 148 G HN 0.479 nan 8.290 nan 0.000 0.522 149 L N 1.405 122.607 121.223 -0.035 0.000 2.408 149 L HA 0.404 4.744 4.340 -0.000 0.000 0.257 149 L C 0.379 177.212 176.870 -0.061 0.000 1.053 149 L CA -0.569 54.225 54.840 -0.077 0.000 0.922 149 L CB 0.929 42.956 42.059 -0.052 0.000 1.261 149 L HN 0.777 nan 8.230 nan 0.000 0.458 153 L N 2.207 123.430 121.223 -0.000 0.000 2.436 153 L HA 0.657 4.997 4.340 -0.000 0.000 0.265 153 L C 2.097 178.809 176.870 -0.264 0.000 1.168 153 L CA -0.084 54.717 54.840 -0.065 0.000 0.815 153 L CB 0.286 42.272 42.059 -0.121 0.000 1.109 153 L HN 0.305 nan 8.230 nan 0.000 0.462 154 A N 3.167 125.500 122.820 -0.811 0.000 1.927 154 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 154 A C -0.354 176.941 177.584 -0.482 0.000 1.185 154 A CA 1.787 53.087 52.037 -1.227 0.000 0.639 154 A CB -1.641 16.457 19.000 -1.503 0.000 0.820 154 A HN 0.722 nan 8.150 nan 0.000 0.451 155 P HA -0.145 nan 4.420 nan 0.000 0.216 155 P C 1.287 178.524 177.300 -0.105 0.000 1.150 155 P CA 1.530 64.527 63.100 -0.173 0.000 0.837 155 P CB -0.139 31.480 31.700 -0.135 0.000 0.786 156 N N -0.493 118.157 118.700 -0.084 0.000 2.188 156 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 156 N C 1.527 177.039 175.510 0.004 0.000 1.018 156 N CA 0.776 53.810 53.050 -0.026 0.000 0.858 156 N CB -0.901 37.584 38.487 -0.004 0.000 0.989 156 N HN -0.068 nan 8.380 nan 0.000 0.426 157 I N 0.104 120.683 120.570 0.014 0.000 2.614 157 I HA -0.061 4.109 4.170 -0.000 0.000 0.258 157 I C 1.702 177.846 176.117 0.045 0.000 1.189 157 I CA 0.662 62.008 61.300 0.075 0.000 1.462 157 I CB -0.049 38.056 38.000 0.174 0.000 1.092 157 I HN 0.239 nan 8.210 nan 0.000 0.442 158 I N -0.270 120.297 120.570 -0.004 0.000 2.286 158 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 158 I C 2.447 178.566 176.117 0.005 0.000 1.104 158 I CA 1.413 62.709 61.300 -0.006 0.000 1.397 158 I CB -0.300 37.676 38.000 -0.040 0.000 1.072 158 I HN 0.297 nan 8.210 nan 0.000 0.417 159 S N -0.098 115.603 115.700 0.002 0.000 2.500 159 S HA -0.192 4.278 4.470 -0.000 0.000 0.239 159 S C 1.611 176.223 174.600 0.020 0.000 0.989 159 S CA 0.810 59.014 58.200 0.007 0.000 0.951 159 S CB -0.378 62.824 63.200 0.004 0.000 0.759 159 S HN 0.550 nan 8.310 nan 0.000 0.523 160 Q N 0.158 119.977 119.800 0.032 0.000 2.282 160 Q HA 0.437 4.777 4.340 -0.000 0.000 0.206 160 Q C 0.038 176.068 176.000 0.049 0.000 0.878 160 Q CA -0.157 55.672 55.803 0.044 0.000 0.944 160 Q CB 0.289 29.062 28.738 0.060 0.000 1.100 160 Q HN 0.528 nan 8.270 nan 0.000 0.509 161 L N 0.000 121.249 121.223 0.043 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 161 L CA 0.000 54.867 54.840 0.045 0.000 0.813 161 L CB 0.000 42.087 42.059 0.046 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502