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 1dve_1_A DATA FIRST_RESID 10 DATA SEQUENCE SQDLSEALKE ATKEVHIRAE NSEFMRNFQK GQVSREGFKL VMASLYHIYT DATA SEQUENCE ALEEEIERNK QNPVYAPLYF PEELHRRAAL EQDMAFWYGP HWQEAIPYTP DATA SEQUENCE ATQHYVKRLH EVGGTHPELL VAHAYTRYLG DLSGGQVLKK IAQKAMALPS DATA SEQUENCE SGEGLAFFTF PSIDNPTKFK QLYRARMNTL EMTPEVKHRV TEEAKTAFLL DATA SEQUENCE NIELFEELQA LLTE 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.600 174.600 0.001 0.000 1.055 10 S CA 0.000 58.200 58.200 0.000 0.000 1.107 10 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 11 Q N 0.358 120.158 119.800 -0.001 0.000 2.107 11 Q HA 0.166 4.506 4.340 -0.000 0.000 0.195 11 Q C -0.533 175.464 176.000 -0.005 0.000 0.964 11 Q CA 0.549 56.351 55.803 -0.002 0.000 0.833 11 Q CB -0.069 28.668 28.738 -0.002 0.000 0.910 11 Q HN 0.484 nan 8.270 nan 0.000 0.465 12 D N 1.065 121.461 120.400 -0.007 0.000 2.399 12 D HA -0.038 4.602 4.640 -0.000 0.000 0.241 12 D C 0.996 177.285 176.300 -0.018 0.000 1.133 12 D CA -0.017 53.977 54.000 -0.010 0.000 0.890 12 D CB 1.361 42.157 40.800 -0.007 0.000 1.201 12 D HN -0.039 nan 8.370 nan 0.000 0.432 13 L N 3.175 124.383 121.223 -0.026 0.000 2.012 13 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 13 L C 2.332 179.161 176.870 -0.069 0.000 1.073 13 L CA 2.126 56.938 54.840 -0.047 0.000 0.748 13 L CB -1.077 40.955 42.059 -0.046 0.000 0.891 13 L HN 0.541 nan 8.230 nan 0.000 0.431 14 S N -0.922 114.757 115.700 -0.035 0.000 2.365 14 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 14 S C 1.776 176.371 174.600 -0.009 0.000 1.039 14 S CA 1.651 59.846 58.200 -0.008 0.000 1.033 14 S CB -0.939 62.289 63.200 0.046 0.000 0.887 14 S HN 0.690 nan 8.310 nan 0.000 0.447 15 E N 1.839 122.035 120.200 -0.005 0.000 2.107 15 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 15 E C 2.479 179.069 176.600 -0.017 0.000 0.982 15 E CA 0.791 57.191 56.400 -0.001 0.000 0.809 15 E CB -0.420 29.281 29.700 0.001 0.000 0.756 15 E HN 0.709 nan 8.360 nan 0.000 0.459 16 A N 1.380 124.180 122.820 -0.033 0.000 1.902 16 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 16 A C 2.189 179.733 177.584 -0.066 0.000 1.181 16 A CA 1.003 53.017 52.037 -0.037 0.000 0.623 16 A CB -0.558 18.422 19.000 -0.033 0.000 0.818 16 A HN 0.125 nan 8.150 nan 0.000 0.443 17 L N -0.843 120.303 121.223 -0.128 0.000 2.056 17 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 17 L C 2.634 179.473 176.870 -0.052 0.000 1.078 17 L CA 1.854 56.565 54.840 -0.215 0.000 0.749 17 L CB -0.327 41.347 42.059 -0.641 0.000 0.901 17 L HN 0.467 nan 8.230 nan 0.000 0.433 18 K N -0.156 120.255 120.400 0.017 0.000 2.057 18 K HA -0.214 4.105 4.320 -0.000 0.000 0.207 18 K C 2.159 178.766 176.600 0.012 0.000 1.049 18 K CA 1.237 57.574 56.287 0.083 0.000 0.931 18 K CB 0.035 32.580 32.500 0.075 0.000 0.714 18 K HN 0.141 nan 8.250 nan 0.000 0.440 19 E N 0.276 120.473 120.200 -0.006 0.000 2.047 19 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 19 E C 1.778 178.361 176.600 -0.028 0.000 0.987 19 E CA 1.247 57.638 56.400 -0.015 0.000 0.799 19 E CB -0.085 29.610 29.700 -0.010 0.000 0.752 19 E HN 0.425 nan 8.360 nan 0.000 0.449 20 A N 0.344 123.144 122.820 -0.034 0.000 2.067 20 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 20 A C 2.076 179.615 177.584 -0.075 0.000 1.158 20 A CA 1.952 53.962 52.037 -0.046 0.000 0.661 20 A CB -0.379 18.587 19.000 -0.057 0.000 0.801 20 A HN 0.354 nan 8.150 nan 0.000 0.452 21 T N -3.905 110.593 114.554 -0.093 0.000 3.044 21 T HA 0.216 4.566 4.350 -0.000 0.000 0.260 21 T C 1.381 175.918 174.700 -0.271 0.000 1.019 21 T CA 0.505 62.458 62.100 -0.244 0.000 0.921 21 T CB 0.127 68.822 68.868 -0.289 0.000 1.053 21 T HN 0.405 nan 8.240 nan 0.000 0.533 22 K N 1.355 121.677 120.400 -0.131 0.000 2.074 22 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 22 K C 1.828 178.392 176.600 -0.061 0.000 1.048 22 K CA 1.947 58.181 56.287 -0.088 0.000 0.926 22 K CB 0.004 32.474 32.500 -0.049 0.000 0.713 22 K HN 0.310 nan 8.250 nan 0.000 0.444 23 E N -0.005 120.151 120.200 -0.073 0.000 2.028 23 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 23 E C 1.930 178.492 176.600 -0.063 0.000 0.984 23 E CA 1.525 57.897 56.400 -0.046 0.000 0.800 23 E CB -0.294 29.384 29.700 -0.037 0.000 0.758 23 E HN 0.310 nan 8.360 nan 0.000 0.448 24 V N -0.070 119.761 119.914 -0.139 0.000 2.568 24 V HA -0.270 3.850 4.120 -0.000 0.000 0.253 24 V C 2.340 178.342 176.094 -0.152 0.000 1.072 24 V CA 2.214 64.430 62.300 -0.140 0.000 1.084 24 V CB -0.833 30.880 31.823 -0.184 0.000 0.676 24 V HN 0.360 nan 8.190 nan 0.000 0.469 25 H N 0.831 119.660 119.070 -0.402 0.000 2.326 25 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 25 H C 2.218 177.565 175.328 0.032 0.000 1.081 25 H CA 2.446 58.388 56.048 -0.176 0.000 1.334 25 H CB 0.048 29.688 29.762 -0.204 0.000 1.385 25 H HN 0.468 nan 8.280 nan 0.000 0.504 26 I N 0.500 121.124 120.570 0.090 0.000 2.286 26 I HA -0.236 3.933 4.170 -0.000 0.000 0.248 26 I C 3.031 179.159 176.117 0.018 0.000 1.115 26 I CA 0.891 62.232 61.300 0.067 0.000 1.392 26 I CB -0.284 37.763 38.000 0.077 0.000 1.065 26 I HN 0.197 nan 8.210 nan 0.000 0.418 27 R N 0.817 121.331 120.500 0.024 0.000 2.092 27 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 27 R C 2.350 178.699 176.300 0.081 0.000 1.119 27 R CA 1.400 57.528 56.100 0.047 0.000 0.970 27 R CB -0.132 30.196 30.300 0.047 0.000 0.864 27 R HN 0.353 nan 8.270 nan 0.000 0.440 28 A N 1.672 124.551 122.820 0.098 0.000 1.898 28 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 28 A C 1.844 179.488 177.584 0.100 0.000 1.181 28 A CA 1.595 53.748 52.037 0.193 0.000 0.620 28 A CB -0.397 18.785 19.000 0.303 0.000 0.819 28 A HN 0.628 nan 8.150 nan 0.000 0.442 29 E N -0.829 119.343 120.200 -0.047 0.000 2.347 29 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 29 E C 0.657 177.250 176.600 -0.012 0.000 1.008 29 E CA 0.896 57.258 56.400 -0.064 0.000 0.852 29 E CB -0.256 29.375 29.700 -0.115 0.000 0.783 29 E HN 0.450 nan 8.360 nan 0.000 0.505 30 N N 1.455 120.166 118.700 0.019 0.000 2.280 30 N HA 0.002 4.742 4.740 -0.000 0.000 0.192 30 N C -0.028 175.515 175.510 0.056 0.000 1.109 30 N CA 0.465 53.534 53.050 0.032 0.000 0.855 30 N CB 0.643 39.150 38.487 0.033 0.000 0.974 30 N HN 0.224 nan 8.380 nan 0.000 0.482 31 S N 0.050 115.803 115.700 0.088 0.000 2.566 31 S HA 0.004 4.474 4.470 -0.000 0.000 0.280 31 S C 1.316 175.981 174.600 0.108 0.000 1.343 31 S CA -0.391 57.890 58.200 0.134 0.000 1.036 31 S CB 1.601 64.947 63.200 0.242 0.000 0.866 31 S HN 0.251 nan 8.310 nan 0.000 0.526 32 E N 0.710 120.985 120.200 0.126 0.000 2.097 32 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 32 E C 1.519 178.179 176.600 0.099 0.000 1.000 32 E CA 1.474 57.935 56.400 0.101 0.000 0.804 32 E CB -0.191 29.576 29.700 0.112 0.000 0.740 32 E HN 0.812 nan 8.360 nan 0.000 0.454 33 F N 0.338 120.303 119.950 0.024 0.000 2.134 33 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 33 F C 2.217 177.995 175.800 -0.038 0.000 1.097 33 F CA 1.244 59.243 58.000 -0.001 0.000 1.264 33 F CB -0.002 38.997 39.000 -0.000 0.000 1.001 33 F HN 0.072 nan 8.300 nan 0.000 0.479 34 M N -0.223 119.379 119.600 0.004 0.000 2.229 34 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 34 M C 2.240 178.508 176.300 -0.053 0.000 1.063 34 M CA 1.408 56.653 55.300 -0.091 0.000 1.114 34 M CB -1.127 31.381 32.600 -0.155 0.000 1.387 34 M HN 0.127 nan 8.290 nan 0.000 0.420 35 R N 0.168 120.649 120.500 -0.032 0.000 2.066 35 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 35 R C 1.965 178.244 176.300 -0.035 0.000 1.131 35 R CA 1.632 57.719 56.100 -0.021 0.000 0.955 35 R CB -0.257 30.040 30.300 -0.005 0.000 0.851 35 R HN 0.536 nan 8.270 nan 0.000 0.432 36 N N -0.473 118.178 118.700 -0.082 0.000 2.104 36 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 36 N C 1.555 177.000 175.510 -0.107 0.000 1.024 36 N CA 0.995 53.974 53.050 -0.119 0.000 0.853 36 N CB -0.179 38.191 38.487 -0.194 0.000 1.008 36 N HN 0.062 nan 8.380 nan 0.000 0.424 37 F N 2.357 122.108 119.950 -0.331 0.000 2.126 37 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 37 F C 2.263 177.971 175.800 -0.152 0.000 1.096 37 F CA 1.443 59.277 58.000 -0.276 0.000 1.255 37 F CB -0.385 38.436 39.000 -0.298 0.000 0.997 37 F HN 0.039 nan 8.300 nan 0.000 0.479 38 Q N -0.575 119.317 119.800 0.154 0.000 2.364 38 Q HA -0.130 4.210 4.340 -0.000 0.000 0.207 38 Q C 1.304 177.331 176.000 0.044 0.000 0.970 38 Q CA 0.846 56.692 55.803 0.072 0.000 0.888 38 Q CB -0.012 28.731 28.738 0.009 0.000 0.951 38 Q HN 0.230 nan 8.270 nan 0.000 0.469 39 K N -0.771 119.641 120.400 0.020 0.000 2.358 39 K HA 0.153 4.473 4.320 -0.000 0.000 0.197 39 K C 0.726 177.312 176.600 -0.023 0.000 1.025 39 K CA 0.547 56.830 56.287 -0.007 0.000 1.104 39 K CB 0.880 33.367 32.500 -0.020 0.000 0.855 39 K HN 0.249 nan 8.250 nan 0.000 0.531 40 G N 2.340 111.127 108.800 -0.023 0.000 2.225 40 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 40 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 40 G C 0.058 174.884 174.900 -0.124 0.000 1.060 40 G CA 0.063 45.118 45.100 -0.075 0.000 0.833 40 G HN 0.431 nan 8.290 nan 0.000 0.498 41 Q N -0.994 118.715 119.800 -0.152 0.000 2.165 41 Q HA 0.444 4.784 4.340 -0.000 0.000 0.245 41 Q C 0.427 176.292 176.000 -0.226 0.000 0.841 41 Q CA -0.239 55.471 55.803 -0.155 0.000 1.078 41 Q CB 1.859 30.532 28.738 -0.109 0.000 1.169 41 Q HN 0.431 nan 8.270 nan 0.000 0.475 42 V N 1.425 121.132 119.914 -0.344 0.000 2.481 42 V HA 0.387 4.507 4.120 -0.000 0.000 0.286 42 V C 0.060 176.002 176.094 -0.253 0.000 1.042 42 V CA -0.242 61.812 62.300 -0.409 0.000 0.928 42 V CB 1.628 32.987 31.823 -0.773 0.000 0.986 42 V HN 0.446 nan 8.190 nan 0.000 0.462 43 S N 6.155 121.776 115.700 -0.132 0.000 2.672 43 S HA 0.456 4.926 4.470 -0.000 0.000 0.276 43 S C 0.978 175.567 174.600 -0.018 0.000 1.207 43 S CA -0.573 57.590 58.200 -0.061 0.000 1.002 43 S CB 1.218 64.408 63.200 -0.016 0.000 0.998 43 S HN 0.760 nan 8.310 nan 0.000 0.542 44 R N 0.209 120.721 120.500 0.020 0.000 2.105 44 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 44 R C 1.965 178.296 176.300 0.050 0.000 1.135 44 R CA 1.637 57.786 56.100 0.083 0.000 0.967 44 R CB -0.374 30.039 30.300 0.189 0.000 0.861 44 R HN 0.726 nan 8.270 nan 0.000 0.442 45 E N -0.275 119.956 120.200 0.051 0.000 2.107 45 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 45 E C 1.891 178.528 176.600 0.062 0.000 0.982 45 E CA 1.333 57.761 56.400 0.047 0.000 0.809 45 E CB -0.310 29.422 29.700 0.055 0.000 0.756 45 E HN 0.387 nan 8.360 nan 0.000 0.459 46 G N -0.584 108.274 108.800 0.096 0.000 2.403 46 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 46 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 46 G C 1.482 176.503 174.900 0.202 0.000 1.154 46 G CA 0.513 45.728 45.100 0.193 0.000 0.784 46 G HN 0.335 nan 8.290 nan 0.000 0.538 47 F N 1.629 121.543 119.950 -0.061 0.000 2.146 47 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 47 F C 2.642 178.265 175.800 -0.295 0.000 1.096 47 F CA 1.503 59.406 58.000 -0.162 0.000 1.275 47 F CB -0.043 38.744 39.000 -0.355 0.000 1.008 47 F HN 0.028 nan 8.300 nan 0.000 0.480 48 K N 0.178 120.363 120.400 -0.358 0.000 2.097 48 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 48 K C 2.212 178.753 176.600 -0.098 0.000 1.049 48 K CA 1.544 57.601 56.287 -0.384 0.000 0.933 48 K CB -0.455 31.899 32.500 -0.243 0.000 0.717 48 K HN 0.357 nan 8.250 nan 0.000 0.442 49 L N 1.011 122.216 121.223 -0.029 0.000 1.994 49 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 49 L C 2.445 179.284 176.870 -0.051 0.000 1.071 49 L CA 1.370 56.228 54.840 0.030 0.000 0.745 49 L CB -0.416 41.671 42.059 0.046 0.000 0.892 49 L HN 0.114 nan 8.230 nan 0.000 0.431 50 V N -3.261 116.577 119.914 -0.126 0.000 2.343 50 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 50 V C 2.483 178.439 176.094 -0.231 0.000 1.051 50 V CA 1.380 63.589 62.300 -0.152 0.000 1.036 50 V CB -0.767 31.006 31.823 -0.083 0.000 0.654 50 V HN 0.334 nan 8.190 nan 0.000 0.451 51 M N 1.133 120.491 119.600 -0.404 0.000 2.213 51 M HA 0.041 4.521 4.480 -0.000 0.000 0.263 51 M C 2.456 178.607 176.300 -0.248 0.000 1.062 51 M CA 2.035 57.058 55.300 -0.462 0.000 1.105 51 M CB -1.790 30.435 32.600 -0.626 0.000 1.385 51 M HN 0.559 nan 8.290 nan 0.000 0.417 52 A N -0.436 122.316 122.820 -0.115 0.000 1.930 52 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 52 A C 2.499 180.108 177.584 0.042 0.000 1.175 52 A CA 1.949 53.957 52.037 -0.048 0.000 0.627 52 A CB -0.695 18.304 19.000 -0.001 0.000 0.815 52 A HN 0.480 nan 8.150 nan 0.000 0.443 53 S N 0.008 115.742 115.700 0.056 0.000 2.368 53 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 53 S C 1.784 176.389 174.600 0.008 0.000 1.029 53 S CA 1.268 59.543 58.200 0.125 0.000 0.988 53 S CB -0.418 62.805 63.200 0.037 0.000 0.838 53 S HN 0.508 nan 8.310 nan 0.000 0.462 54 L N 0.212 121.367 121.223 -0.113 0.000 2.131 54 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 54 L C 2.364 179.194 176.870 -0.066 0.000 1.092 54 L CA 1.357 56.117 54.840 -0.133 0.000 0.759 54 L CB -0.621 41.202 42.059 -0.393 0.000 0.903 54 L HN 0.351 nan 8.230 nan 0.000 0.435 55 Y N 0.899 121.059 120.300 -0.234 0.000 2.081 55 Y HA -0.347 4.203 4.550 -0.000 0.000 0.280 55 Y C 2.570 178.356 175.900 -0.191 0.000 1.163 55 Y CA 2.060 60.008 58.100 -0.253 0.000 1.135 55 Y CB -0.617 37.607 38.460 -0.393 0.000 0.970 55 Y HN 0.211 nan 8.280 nan 0.000 0.498 56 H N -0.432 118.427 119.070 -0.351 0.000 2.353 56 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 56 H C 2.335 177.453 175.328 -0.351 0.000 1.090 56 H CA 2.013 57.811 56.048 -0.416 0.000 1.327 56 H CB -0.256 29.415 29.762 -0.151 0.000 1.383 56 H HN 0.355 nan 8.280 nan 0.000 0.508 57 I N -0.201 120.245 120.570 -0.206 0.000 2.127 57 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 57 I C 1.612 177.462 176.117 -0.446 0.000 1.075 57 I CA 1.517 62.549 61.300 -0.446 0.000 1.334 57 I CB -0.343 37.241 38.000 -0.693 0.000 1.040 57 I HN 0.265 nan 8.210 nan 0.000 0.405 58 Y N 0.611 120.712 120.300 -0.331 0.000 2.293 58 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 58 Y C 2.845 178.599 175.900 -0.244 0.000 1.137 58 Y CA 1.474 59.432 58.100 -0.237 0.000 1.202 58 Y CB -0.690 37.693 38.460 -0.128 0.000 0.990 58 Y HN 0.101 nan 8.280 nan 0.000 0.537 59 T N -0.306 114.111 114.554 -0.228 0.000 2.746 59 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 59 T C 2.155 176.766 174.700 -0.147 0.000 1.039 59 T CA 1.309 63.262 62.100 -0.246 0.000 1.142 59 T CB -0.463 68.104 68.868 -0.500 0.000 0.866 59 T HN 0.459 nan 8.240 nan 0.000 0.444 60 A N 1.201 123.903 122.820 -0.197 0.000 1.854 60 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 60 A C 2.211 179.641 177.584 -0.258 0.000 1.192 60 A CA 1.189 53.085 52.037 -0.235 0.000 0.611 60 A CB -0.874 17.849 19.000 -0.461 0.000 0.832 60 A HN 0.411 nan 8.150 nan 0.000 0.442 61 L N 0.321 121.372 121.223 -0.287 0.000 1.971 61 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 61 L C 2.029 178.822 176.870 -0.128 0.000 1.072 61 L CA 2.783 57.483 54.840 -0.234 0.000 0.758 61 L CB -0.847 41.027 42.059 -0.308 0.000 0.889 61 L HN 0.526 nan 8.230 nan 0.000 0.433 62 E N -0.907 119.231 120.200 -0.103 0.000 2.338 62 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 62 E C 2.042 178.620 176.600 -0.038 0.000 1.007 62 E CA 0.930 57.260 56.400 -0.118 0.000 0.849 62 E CB -0.004 29.574 29.700 -0.203 0.000 0.774 62 E HN 0.642 nan 8.360 nan 0.000 0.506 63 E N 0.488 120.674 120.200 -0.023 0.000 2.072 63 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 63 E C 1.670 178.282 176.600 0.020 0.000 0.982 63 E CA 0.745 57.163 56.400 0.030 0.000 0.803 63 E CB 0.280 30.029 29.700 0.082 0.000 0.755 63 E HN 0.101 nan 8.360 nan 0.000 0.453 64 E N 0.383 120.572 120.200 -0.019 0.000 2.152 64 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 64 E C 2.113 178.646 176.600 -0.112 0.000 0.983 64 E CA 0.566 56.935 56.400 -0.051 0.000 0.818 64 E CB -0.052 29.592 29.700 -0.093 0.000 0.758 64 E HN 0.424 nan 8.360 nan 0.000 0.467 65 I N 1.192 121.696 120.570 -0.111 0.000 2.252 65 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 65 I C 2.225 178.349 176.117 0.012 0.000 1.102 65 I CA 0.914 62.124 61.300 -0.150 0.000 1.385 65 I CB -0.101 37.942 38.000 0.072 0.000 1.064 65 I HN -0.029 nan 8.210 nan 0.000 0.414 66 E N 0.639 120.894 120.200 0.093 0.000 2.110 66 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 66 E C 2.154 178.754 176.600 0.001 0.000 0.988 66 E CA 0.915 57.376 56.400 0.103 0.000 0.804 66 E CB -0.329 29.448 29.700 0.128 0.000 0.745 66 E HN 0.398 nan 8.360 nan 0.000 0.458 67 R N 0.731 121.223 120.500 -0.014 0.000 2.081 67 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 67 R C 0.745 177.015 176.300 -0.050 0.000 1.131 67 R CA 1.635 57.718 56.100 -0.029 0.000 0.960 67 R CB -0.007 30.278 30.300 -0.025 0.000 0.856 67 R HN 0.064 nan 8.270 nan 0.000 0.436 68 N N 0.234 118.885 118.700 -0.080 0.000 2.235 68 N HA -0.007 4.733 4.740 -0.000 0.000 0.209 68 N C 0.561 176.061 175.510 -0.017 0.000 1.122 68 N CA -0.014 52.998 53.050 -0.063 0.000 0.845 68 N CB 0.625 39.057 38.487 -0.092 0.000 1.004 68 N HN 0.309 nan 8.380 nan 0.000 0.499 69 K N 0.300 120.643 120.400 -0.096 0.000 2.362 69 K HA -0.193 4.127 4.320 -0.000 0.000 0.202 69 K C 1.075 177.556 176.600 -0.199 0.000 1.045 69 K CA 1.397 57.540 56.287 -0.240 0.000 0.936 69 K CB 0.010 32.013 32.500 -0.828 0.000 0.747 69 K HN 0.280 nan 8.250 nan 0.000 0.467 70 Q N 0.301 120.036 119.800 -0.109 0.000 2.217 70 Q HA 0.133 4.473 4.340 -0.000 0.000 0.217 70 Q C -0.429 175.561 176.000 -0.018 0.000 0.844 70 Q CA -0.441 55.318 55.803 -0.075 0.000 0.957 70 Q CB 0.628 29.319 28.738 -0.078 0.000 1.127 70 Q HN 0.222 nan 8.270 nan 0.000 0.503 71 N N 1.427 120.140 118.700 0.021 0.000 2.470 71 N HA 0.058 4.798 4.740 -0.000 0.000 0.268 71 N C -2.089 173.454 175.510 0.055 0.000 1.136 71 N CA -1.662 51.411 53.050 0.039 0.000 0.961 71 N CB 1.376 39.896 38.487 0.054 0.000 1.067 71 N HN -0.135 nan 8.380 nan 0.000 0.468 72 P HA -0.173 nan 4.420 nan 0.000 0.218 72 P C 1.216 178.532 177.300 0.026 0.000 1.146 72 P CA 1.002 64.109 63.100 0.012 0.000 0.813 72 P CB 0.180 31.882 31.700 0.004 0.000 0.778 73 V N -5.233 114.719 119.914 0.063 0.000 3.444 73 V HA -0.072 4.048 4.120 -0.000 0.000 0.271 73 V C 1.511 177.695 176.094 0.150 0.000 1.188 73 V CA 1.352 63.703 62.300 0.085 0.000 1.168 73 V CB -1.353 30.526 31.823 0.093 0.000 0.810 73 V HN 0.125 nan 8.190 nan 0.000 0.500 74 Y N -0.123 120.187 120.300 0.018 0.000 2.856 74 Y HA 0.502 5.052 4.550 -0.000 0.000 0.252 74 Y C 2.340 178.249 175.900 0.014 0.000 1.145 74 Y CA 0.500 58.623 58.100 0.038 0.000 1.204 74 Y CB -0.039 38.460 38.460 0.065 0.000 1.403 74 Y HN 0.071 nan 8.280 nan 0.000 0.462 75 A N 1.839 124.644 122.820 -0.024 0.000 1.957 75 A HA -0.303 4.017 4.320 -0.000 0.000 0.224 75 A C -0.377 177.059 177.584 -0.246 0.000 1.287 75 A CA 2.805 54.782 52.037 -0.101 0.000 0.682 75 A CB -2.152 16.816 19.000 -0.053 0.000 0.833 75 A HN 0.512 nan 8.150 nan 0.000 0.482 76 P HA -0.070 nan 4.420 nan 0.000 0.221 76 P C 0.775 177.797 177.300 -0.464 0.000 1.145 76 P CA 0.846 63.770 63.100 -0.293 0.000 0.795 76 P CB -0.081 31.491 31.700 -0.212 0.000 0.775 77 L N -3.195 117.664 121.223 -0.607 0.000 2.741 77 L HA 0.165 4.505 4.340 -0.000 0.000 0.237 77 L C 0.369 176.945 176.870 -0.490 0.000 1.178 77 L CA -0.642 53.836 54.840 -0.603 0.000 0.973 77 L CB -0.488 41.220 42.059 -0.586 0.000 1.255 77 L HN -0.063 nan 8.230 nan 0.000 0.498 78 Y N 1.179 121.086 120.300 -0.655 0.000 2.531 78 Y HA 0.181 4.731 4.550 -0.000 0.000 0.347 78 Y C -0.547 175.052 175.900 -0.502 0.000 1.024 78 Y CA -0.672 57.268 58.100 -0.267 0.000 1.306 78 Y CB 0.014 38.401 38.460 -0.122 0.000 1.149 78 Y HN -0.010 nan 8.280 nan 0.000 0.527 79 F N 8.675 128.485 119.950 -0.234 0.000 2.646 79 F HA 0.304 4.831 4.527 -0.000 0.000 0.336 79 F C -1.707 173.752 175.800 -0.570 0.000 1.437 79 F CA -2.114 55.726 58.000 -0.266 0.000 1.142 79 F CB 0.763 39.806 39.000 0.072 0.000 1.530 79 F HN 0.373 nan 8.300 nan 0.000 0.591 80 P HA -0.185 nan 4.420 nan 0.000 0.215 80 P C 1.068 178.054 177.300 -0.522 0.000 1.153 80 P CA 1.738 64.109 63.100 -1.215 0.000 0.853 80 P CB 0.540 31.668 31.700 -0.953 0.000 0.788 81 E N 0.337 120.370 120.200 -0.277 0.000 2.152 81 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 81 E C 1.922 178.469 176.600 -0.089 0.000 0.983 81 E CA 1.117 57.441 56.400 -0.126 0.000 0.818 81 E CB -0.425 29.233 29.700 -0.069 0.000 0.758 81 E HN 0.432 nan 8.360 nan 0.000 0.467 82 E N 0.003 120.156 120.200 -0.079 0.000 2.190 82 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 82 E C 2.001 178.534 176.600 -0.112 0.000 0.978 82 E CA 0.422 56.735 56.400 -0.144 0.000 0.839 82 E CB 0.207 29.737 29.700 -0.283 0.000 0.787 82 E HN 0.126 nan 8.360 nan 0.000 0.473 83 L N -0.595 120.584 121.223 -0.074 0.000 2.526 83 L HA 0.186 4.526 4.340 -0.000 0.000 0.210 83 L C 0.059 177.009 176.870 0.133 0.000 1.048 83 L CA -0.251 54.575 54.840 -0.023 0.000 0.852 83 L CB -0.009 41.825 42.059 -0.376 0.000 1.128 83 L HN 0.101 nan 8.230 nan 0.000 0.482 84 H N 0.875 119.929 119.070 -0.027 0.000 3.173 84 H HA -0.083 4.473 4.556 -0.000 0.000 0.311 84 H C 0.696 176.062 175.328 0.064 0.000 0.972 84 H CA 0.625 56.740 56.048 0.112 0.000 1.384 84 H CB 0.396 30.209 29.762 0.085 0.000 1.349 84 H HN -0.063 nan 8.280 nan 0.000 0.582 85 R N 1.977 122.601 120.500 0.207 0.000 2.373 85 R HA 0.166 4.506 4.340 -0.000 0.000 0.221 85 R C 2.170 178.468 176.300 -0.004 0.000 0.893 85 R CA 0.018 56.098 56.100 -0.034 0.000 1.049 85 R CB 0.217 30.330 30.300 -0.312 0.000 1.119 85 R HN 0.513 nan 8.270 nan 0.000 0.535 86 R N 0.165 120.711 120.500 0.077 0.000 2.097 86 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 86 R C 1.778 178.123 176.300 0.076 0.000 1.135 86 R CA 2.054 58.201 56.100 0.079 0.000 0.934 86 R CB -0.328 30.027 30.300 0.091 0.000 0.846 86 R HN 0.240 nan 8.270 nan 0.000 0.431 87 A N 0.522 123.382 122.820 0.065 0.000 1.883 87 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 87 A C 2.349 179.924 177.584 -0.014 0.000 1.186 87 A CA 2.030 54.091 52.037 0.040 0.000 0.624 87 A CB -0.834 18.189 19.000 0.038 0.000 0.822 87 A HN 0.571 nan 8.150 nan 0.000 0.444 88 A N -0.495 122.298 122.820 -0.044 0.000 1.902 88 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 88 A C 2.187 179.739 177.584 -0.055 0.000 1.181 88 A CA 1.555 53.546 52.037 -0.075 0.000 0.623 88 A CB -0.620 18.288 19.000 -0.154 0.000 0.818 88 A HN 0.480 nan 8.150 nan 0.000 0.443 89 L N -0.788 120.412 121.223 -0.038 0.000 2.083 89 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 89 L C 2.583 179.330 176.870 -0.204 0.000 1.083 89 L CA 1.573 56.374 54.840 -0.066 0.000 0.752 89 L CB -0.454 41.598 42.059 -0.012 0.000 0.899 89 L HN 0.486 nan 8.230 nan 0.000 0.433 90 E N -0.739 119.332 120.200 -0.214 0.000 2.106 90 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 90 E C 2.260 178.573 176.600 -0.478 0.000 0.984 90 E CA 0.724 56.810 56.400 -0.523 0.000 0.806 90 E CB 0.042 29.651 29.700 -0.151 0.000 0.750 90 E HN 0.437 nan 8.360 nan 0.000 0.458 91 Q N 0.729 120.405 119.800 -0.206 0.000 2.124 91 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 91 Q C 1.564 177.512 176.000 -0.087 0.000 0.977 91 Q CA 1.123 56.854 55.803 -0.120 0.000 0.850 91 Q CB -0.159 28.541 28.738 -0.063 0.000 0.901 91 Q HN 0.302 nan 8.270 nan 0.000 0.429 92 D N -0.339 120.026 120.400 -0.059 0.000 2.183 92 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 92 D C 1.830 178.252 176.300 0.203 0.000 0.969 92 D CA 0.659 54.752 54.000 0.154 0.000 0.842 92 D CB 0.083 41.001 40.800 0.197 0.000 0.957 92 D HN 0.137 nan 8.370 nan 0.000 0.484 93 M N 0.514 119.972 119.600 -0.236 0.000 2.156 93 M HA 0.014 4.494 4.480 -0.000 0.000 0.264 93 M C 2.290 178.446 176.300 -0.241 0.000 1.067 93 M CA 0.624 55.715 55.300 -0.347 0.000 1.131 93 M CB -1.088 30.725 32.600 -1.312 0.000 1.368 93 M HN -0.051 nan 8.290 nan 0.000 0.416 94 A N -0.335 122.205 122.820 -0.466 0.000 1.940 94 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 94 A C 2.136 179.751 177.584 0.051 0.000 1.176 94 A CA 1.486 53.466 52.037 -0.095 0.000 0.631 94 A CB -1.045 17.928 19.000 -0.046 0.000 0.814 94 A HN 0.434 nan 8.150 nan 0.000 0.446 95 F N -1.259 118.632 119.950 -0.098 0.000 2.113 95 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 95 F C 1.866 177.527 175.800 -0.232 0.000 1.103 95 F CA 1.639 59.526 58.000 -0.188 0.000 1.248 95 F CB -0.330 38.503 39.000 -0.279 0.000 0.999 95 F HN 0.357 nan 8.300 nan 0.000 0.475 96 W N -1.959 119.379 121.300 0.063 0.000 2.658 96 W HA -0.003 4.656 4.660 -0.000 0.000 0.263 96 W C 1.208 177.534 176.519 -0.322 0.000 1.274 96 W CA 0.633 57.894 57.345 -0.139 0.000 1.343 96 W CB -0.324 29.123 29.460 -0.021 0.000 1.106 96 W HN 0.014 nan 8.180 nan 0.000 0.615 97 Y N -0.452 119.959 120.300 0.185 0.000 2.527 97 Y HA 0.438 4.988 4.550 -0.000 0.000 0.247 97 Y C 1.311 177.289 175.900 0.130 0.000 1.138 97 Y CA 0.153 58.355 58.100 0.170 0.000 1.228 97 Y CB 0.401 39.003 38.460 0.237 0.000 1.252 97 Y HN -0.113 nan 8.280 nan 0.000 0.531 98 G N 0.929 109.841 108.800 0.187 0.000 2.757 98 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.638 98 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.638 98 G C -2.132 172.850 174.900 0.137 0.000 1.344 98 G CA -0.642 44.515 45.100 0.095 0.000 0.855 98 G HN 0.022 nan 8.290 nan 0.000 0.537 99 P HA -0.065 nan 4.420 nan 0.000 0.218 99 P C 0.782 177.852 177.300 -0.383 0.000 1.146 99 P CA 1.625 64.571 63.100 -0.257 0.000 0.813 99 P CB -0.067 31.314 31.700 -0.533 0.000 0.778 100 H N -2.074 117.032 119.070 0.060 0.000 2.472 100 H HA 0.090 4.646 4.556 -0.000 0.000 0.287 100 H C 1.340 176.610 175.328 -0.097 0.000 1.112 100 H CA -0.445 55.552 56.048 -0.086 0.000 1.021 100 H CB -0.857 28.880 29.762 -0.042 0.000 1.635 100 H HN 0.436 nan 8.280 nan 0.000 0.559 101 W N 0.839 122.150 121.300 0.017 0.000 2.350 101 W HA -0.147 4.513 4.660 -0.000 0.000 0.289 101 W C 1.058 177.483 176.519 -0.157 0.000 1.215 101 W CA 0.223 57.542 57.345 -0.043 0.000 1.236 101 W CB -0.656 28.770 29.460 -0.058 0.000 1.130 101 W HN 0.140 nan 8.180 nan 0.000 0.541 102 Q N 1.397 120.577 119.800 -1.033 0.000 2.096 102 Q HA -0.229 4.111 4.340 -0.000 0.000 0.208 102 Q C 1.606 177.395 176.000 -0.352 0.000 0.993 102 Q CA 2.643 57.896 55.803 -0.918 0.000 0.862 102 Q CB -0.427 27.734 28.738 -0.960 0.000 0.915 102 Q HN 0.520 nan 8.270 nan 0.000 0.416 103 E N -0.981 119.083 120.200 -0.226 0.000 2.479 103 E HA 0.134 4.484 4.350 -0.000 0.000 0.193 103 E C 1.055 177.633 176.600 -0.037 0.000 1.049 103 E CA 0.525 56.863 56.400 -0.103 0.000 0.870 103 E CB 0.383 30.034 29.700 -0.082 0.000 0.944 103 E HN 0.308 nan 8.360 nan 0.000 0.492 104 A N 1.023 123.827 122.820 -0.027 0.000 2.055 104 A HA 0.208 4.528 4.320 -0.000 0.000 0.205 104 A C 1.134 178.688 177.584 -0.050 0.000 1.235 104 A CA -0.351 51.710 52.037 0.040 0.000 0.822 104 A CB -0.259 18.844 19.000 0.172 0.000 0.903 104 A HN 0.329 nan 8.150 nan 0.000 0.473 105 I N 0.197 120.619 120.570 -0.246 0.000 2.752 105 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 105 I C -2.131 173.965 176.117 -0.035 0.000 1.188 105 I CA -1.523 59.531 61.300 -0.411 0.000 1.427 105 I CB 0.152 37.889 38.000 -0.438 0.000 1.365 105 I HN 0.060 nan 8.210 nan 0.000 0.585 106 P HA 0.124 nan 4.420 nan 0.000 0.275 106 P C -1.299 176.166 177.300 0.275 0.000 1.266 106 P CA 0.038 63.227 63.100 0.148 0.000 0.793 106 P CB 0.630 32.413 31.700 0.138 0.000 1.074 107 Y N 0.123 120.421 120.300 -0.004 0.000 2.517 107 Y HA 0.174 4.724 4.550 -0.000 0.000 0.328 107 Y C -0.123 175.717 175.900 -0.101 0.000 1.130 107 Y CA -0.920 57.076 58.100 -0.174 0.000 1.280 107 Y CB -0.355 37.900 38.460 -0.343 0.000 1.101 107 Y HN 0.409 nan 8.280 nan 0.000 0.610 108 T N 1.759 116.313 114.554 -0.000 0.000 2.906 108 T HA 0.140 4.490 4.350 -0.000 0.000 0.320 108 T C -1.821 172.759 174.700 -0.200 0.000 1.088 108 T CA -0.881 61.173 62.100 -0.076 0.000 1.120 108 T CB 1.372 70.228 68.868 -0.020 0.000 1.000 108 T HN 0.301 nan 8.240 nan 0.000 0.550 109 P HA -0.102 nan 4.420 nan 0.000 0.215 109 P C 1.805 179.039 177.300 -0.111 0.000 1.157 109 P CA 1.884 64.890 63.100 -0.156 0.000 0.874 109 P CB -0.368 31.272 31.700 -0.099 0.000 0.790 110 A N -1.080 121.694 122.820 -0.076 0.000 1.917 110 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 110 A C 2.239 179.845 177.584 0.035 0.000 1.182 110 A CA 2.631 54.649 52.037 -0.032 0.000 0.633 110 A CB -1.946 17.025 19.000 -0.047 0.000 0.819 110 A HN 0.181 nan 8.150 nan 0.000 0.448 111 T N 0.211 114.754 114.554 -0.018 0.000 2.708 111 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 111 T C 2.037 176.727 174.700 -0.017 0.000 1.037 111 T CA 1.781 63.893 62.100 0.021 0.000 1.146 111 T CB -0.313 68.597 68.868 0.070 0.000 0.865 111 T HN 0.697 nan 8.240 nan 0.000 0.435 112 Q N -0.073 119.552 119.800 -0.292 0.000 2.124 112 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 112 Q C 2.237 178.209 176.000 -0.047 0.000 0.977 112 Q CA 1.104 56.711 55.803 -0.327 0.000 0.850 112 Q CB -0.272 28.124 28.738 -0.569 0.000 0.901 112 Q HN 0.604 nan 8.270 nan 0.000 0.429 113 H N -0.398 118.622 119.070 -0.083 0.000 2.389 113 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 113 H C 1.644 176.995 175.328 0.040 0.000 1.081 113 H CA 1.270 57.301 56.048 -0.029 0.000 1.345 113 H CB 0.179 29.913 29.762 -0.047 0.000 1.393 113 H HN 0.274 nan 8.280 nan 0.000 0.520 114 Y N 1.012 121.314 120.300 0.004 0.000 2.184 114 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 114 Y C 2.628 178.456 175.900 -0.120 0.000 1.129 114 Y CA 1.066 59.139 58.100 -0.045 0.000 1.144 114 Y CB -0.601 37.828 38.460 -0.052 0.000 0.995 114 Y HN -0.050 nan 8.280 nan 0.000 0.513 115 V N 0.986 120.967 119.914 0.111 0.000 2.332 115 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 115 V C 2.469 178.528 176.094 -0.059 0.000 1.055 115 V CA 2.320 64.598 62.300 -0.037 0.000 1.038 115 V CB -0.717 31.162 31.823 0.094 0.000 0.651 115 V HN 0.342 nan 8.190 nan 0.000 0.450 116 K N 0.291 120.688 120.400 -0.005 0.000 2.044 116 K HA -0.294 4.026 4.320 -0.000 0.000 0.210 116 K C 2.329 178.882 176.600 -0.077 0.000 1.049 116 K CA 2.099 58.371 56.287 -0.026 0.000 0.927 116 K CB -0.184 32.243 32.500 -0.121 0.000 0.713 116 K HN 0.232 nan 8.250 nan 0.000 0.443 117 R N 0.601 121.023 120.500 -0.130 0.000 2.115 117 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 117 R C 2.020 178.204 176.300 -0.195 0.000 1.111 117 R CA 1.045 57.066 56.100 -0.132 0.000 0.976 117 R CB -0.584 29.650 30.300 -0.109 0.000 0.870 117 R HN 0.218 nan 8.270 nan 0.000 0.445 118 L N 0.013 121.082 121.223 -0.257 0.000 2.056 118 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 118 L C 2.155 178.842 176.870 -0.305 0.000 1.078 118 L CA 1.790 56.392 54.840 -0.396 0.000 0.749 118 L CB -0.858 40.935 42.059 -0.443 0.000 0.901 118 L HN 0.322 nan 8.230 nan 0.000 0.433 119 H N -0.515 118.485 119.070 -0.116 0.000 2.462 119 H HA -0.020 4.536 4.556 -0.000 0.000 0.292 119 H C 2.037 177.305 175.328 -0.099 0.000 1.049 119 H CA 1.080 57.070 56.048 -0.096 0.000 1.334 119 H CB 0.174 29.893 29.762 -0.072 0.000 1.404 119 H HN 0.509 nan 8.280 nan 0.000 0.544 120 E N 0.207 120.410 120.200 0.005 0.000 2.046 120 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 120 E C 2.403 178.964 176.600 -0.066 0.000 0.982 120 E CA 0.840 57.215 56.400 -0.040 0.000 0.800 120 E CB 0.098 29.785 29.700 -0.022 0.000 0.756 120 E HN 0.093 nan 8.360 nan 0.000 0.449 121 V N 1.195 121.088 119.914 -0.034 0.000 2.295 121 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 121 V C 2.386 178.469 176.094 -0.018 0.000 1.049 121 V CA 2.115 64.425 62.300 0.016 0.000 1.024 121 V CB -0.955 30.836 31.823 -0.053 0.000 0.648 121 V HN 0.435 nan 8.190 nan 0.000 0.447 122 G N -0.625 108.139 108.800 -0.059 0.000 2.443 122 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.219 122 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.219 122 G C 1.501 176.378 174.900 -0.039 0.000 1.131 122 G CA 0.930 46.000 45.100 -0.051 0.000 0.775 122 G HN 0.598 nan 8.290 nan 0.000 0.547 123 G N -0.090 108.681 108.800 -0.048 0.000 2.437 123 G HA2 0.073 4.033 3.960 -0.000 0.000 0.212 123 G HA3 0.073 4.033 3.960 -0.000 0.000 0.212 123 G C 1.724 176.555 174.900 -0.116 0.000 1.174 123 G CA 1.785 46.845 45.100 -0.067 0.000 0.811 123 G HN 0.574 nan 8.290 nan 0.000 0.537 124 T N -3.887 110.535 114.554 -0.221 0.000 3.010 124 T HA 0.235 4.585 4.350 -0.000 0.000 0.257 124 T C 0.598 175.025 174.700 -0.454 0.000 1.020 124 T CA -0.027 61.852 62.100 -0.368 0.000 0.938 124 T CB 0.141 68.696 68.868 -0.523 0.000 1.049 124 T HN 0.201 nan 8.240 nan 0.000 0.522 125 H N 0.985 120.058 119.070 0.004 0.000 2.779 125 H HA 0.312 4.868 4.556 -0.000 0.000 0.230 125 H C -2.164 173.178 175.328 0.023 0.000 1.365 125 H CA -1.942 54.116 56.048 0.016 0.000 1.086 125 H CB 0.763 30.537 29.762 0.020 0.000 2.038 125 H HN 0.261 nan 8.280 nan 0.000 0.558 126 P HA -0.220 nan 4.420 nan 0.000 0.218 126 P C 1.405 178.775 177.300 0.116 0.000 1.146 126 P CA 1.351 64.495 63.100 0.073 0.000 0.820 126 P CB 0.365 32.090 31.700 0.041 0.000 0.778 127 E N 0.465 120.738 120.200 0.122 0.000 2.515 127 E HA -0.108 4.242 4.350 -0.000 0.000 0.201 127 E C 1.557 178.232 176.600 0.126 0.000 1.071 127 E CA 0.687 57.158 56.400 0.118 0.000 0.880 127 E CB -0.853 28.901 29.700 0.089 0.000 0.828 127 E HN 0.361 nan 8.360 nan 0.000 0.540 128 L N -0.109 121.200 121.223 0.144 0.000 2.664 128 L HA 0.128 4.468 4.340 -0.000 0.000 0.233 128 L C 2.079 179.082 176.870 0.222 0.000 1.113 128 L CA -0.237 54.695 54.840 0.154 0.000 0.896 128 L CB -0.043 42.098 42.059 0.137 0.000 1.163 128 L HN 0.044 nan 8.230 nan 0.000 0.497 129 L N 0.298 121.643 121.223 0.204 0.000 2.081 129 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 129 L C 2.469 179.547 176.870 0.348 0.000 1.080 129 L CA 1.705 56.671 54.840 0.211 0.000 0.754 129 L CB -0.454 41.639 42.059 0.056 0.000 0.893 129 L HN 0.111 nan 8.230 nan 0.000 0.433 130 V N -0.274 119.872 119.914 0.386 0.000 2.380 130 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 130 V C 2.548 178.862 176.094 0.367 0.000 1.063 130 V CA 2.043 64.591 62.300 0.413 0.000 1.055 130 V CB -0.720 31.263 31.823 0.267 0.000 0.657 130 V HN 0.596 nan 8.190 nan 0.000 0.455 131 A N -1.299 121.679 122.820 0.263 0.000 1.933 131 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 131 A C 1.910 179.600 177.584 0.176 0.000 1.175 131 A CA 2.112 54.260 52.037 0.185 0.000 0.628 131 A CB -0.868 18.174 19.000 0.071 0.000 0.814 131 A HN 0.788 nan 8.150 nan 0.000 0.444 132 H N -0.899 118.282 119.070 0.185 0.000 2.436 132 H HA 0.245 4.801 4.556 -0.000 0.000 0.294 132 H C 2.383 177.771 175.328 0.099 0.000 1.048 132 H CA 1.181 57.295 56.048 0.109 0.000 1.353 132 H CB -0.009 29.787 29.762 0.056 0.000 1.414 132 H HN 0.510 nan 8.280 nan 0.000 0.536 133 A N 0.225 123.265 122.820 0.367 0.000 1.897 133 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 133 A C 2.094 179.926 177.584 0.413 0.000 1.181 133 A CA 1.441 53.748 52.037 0.449 0.000 0.620 133 A CB -1.000 18.489 19.000 0.816 0.000 0.821 133 A HN 0.572 nan 8.150 nan 0.000 0.443 134 Y N 1.373 121.872 120.300 0.333 0.000 2.097 134 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 134 Y C 2.545 178.501 175.900 0.094 0.000 1.152 134 Y CA 2.580 60.830 58.100 0.250 0.000 1.136 134 Y CB -0.903 37.722 38.460 0.276 0.000 0.975 134 Y HN 0.279 nan 8.280 nan 0.000 0.498 135 T N 1.448 116.001 114.554 -0.002 0.000 2.684 135 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 135 T C 1.891 176.390 174.700 -0.334 0.000 1.036 135 T CA 1.714 63.633 62.100 -0.301 0.000 1.148 135 T CB -0.137 68.538 68.868 -0.321 0.000 0.863 135 T HN 0.244 nan 8.240 nan 0.000 0.436 136 R N 0.052 120.403 120.500 -0.248 0.000 2.052 136 R HA 0.088 4.428 4.340 -0.000 0.000 0.226 136 R C 2.335 178.552 176.300 -0.139 0.000 1.145 136 R CA 1.255 57.207 56.100 -0.247 0.000 0.952 136 R CB -1.185 28.813 30.300 -0.503 0.000 0.847 136 R HN 0.458 nan 8.270 nan 0.000 0.431 137 Y N 1.321 121.642 120.300 0.036 0.000 2.181 137 Y HA -0.102 4.448 4.550 -0.000 0.000 0.288 137 Y C 2.387 178.170 175.900 -0.195 0.000 1.146 137 Y CA 0.650 58.735 58.100 -0.025 0.000 1.164 137 Y CB -0.613 37.831 38.460 -0.026 0.000 0.982 137 Y HN -0.080 nan 8.280 nan 0.000 0.515 138 L N -0.877 120.256 121.223 -0.151 0.000 2.093 138 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 138 L C 2.481 179.272 176.870 -0.132 0.000 1.085 138 L CA 1.887 56.595 54.840 -0.220 0.000 0.755 138 L CB -1.808 40.034 42.059 -0.362 0.000 0.904 138 L HN 0.365 nan 8.230 nan 0.000 0.435 139 G N -0.393 108.348 108.800 -0.099 0.000 2.408 139 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 139 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 139 G C 1.189 176.115 174.900 0.044 0.000 1.150 139 G CA 0.511 45.615 45.100 0.006 0.000 0.776 139 G HN 0.326 nan 8.290 nan 0.000 0.542 140 D N 0.667 121.093 120.400 0.042 0.000 2.144 140 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 140 D C 2.298 178.568 176.300 -0.050 0.000 0.984 140 D CA 0.611 54.646 54.000 0.057 0.000 0.834 140 D CB -0.160 40.703 40.800 0.106 0.000 0.955 140 D HN 0.313 nan 8.370 nan 0.000 0.465 141 L N -0.041 121.063 121.223 -0.199 0.000 2.612 141 L HA 0.092 4.432 4.340 -0.000 0.000 0.230 141 L C 1.511 178.316 176.870 -0.109 0.000 1.140 141 L CA 0.007 54.682 54.840 -0.275 0.000 0.896 141 L CB 0.221 42.053 42.059 -0.379 0.000 1.065 141 L HN -0.114 nan 8.230 nan 0.000 0.447 142 S N -0.604 115.074 115.700 -0.035 0.000 3.128 142 S HA 0.184 4.654 4.470 -0.000 0.000 0.171 142 S C 1.720 176.348 174.600 0.046 0.000 0.707 142 S CA 0.361 58.565 58.200 0.006 0.000 0.851 142 S CB -0.367 62.845 63.200 0.019 0.000 0.872 142 S HN 0.298 nan 8.310 nan 0.000 0.724 143 G N 0.956 109.806 108.800 0.083 0.000 2.484 143 G HA2 0.086 4.046 3.960 -0.000 0.000 0.218 143 G HA3 0.086 4.046 3.960 -0.000 0.000 0.218 143 G C 1.300 176.250 174.900 0.082 0.000 1.130 143 G CA 0.926 46.074 45.100 0.080 0.000 0.784 143 G HN 0.557 nan 8.290 nan 0.000 0.543 144 G N 0.183 109.071 108.800 0.146 0.000 2.422 144 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 144 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 144 G C 1.800 176.873 174.900 0.288 0.000 1.146 144 G CA 0.818 46.098 45.100 0.300 0.000 0.769 144 G HN 0.338 nan 8.290 nan 0.000 0.547 145 Q N 0.153 120.052 119.800 0.165 0.000 2.167 145 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 145 Q C 2.908 178.931 176.000 0.038 0.000 0.970 145 Q CA 0.701 56.571 55.803 0.111 0.000 0.855 145 Q CB -0.515 28.258 28.738 0.059 0.000 0.911 145 Q HN 0.442 nan 8.270 nan 0.000 0.438 146 V N 0.741 120.668 119.914 0.021 0.000 2.453 146 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 146 V C 2.303 178.369 176.094 -0.046 0.000 1.048 146 V CA 1.078 63.373 62.300 -0.009 0.000 1.049 146 V CB -0.489 31.332 31.823 -0.003 0.000 0.672 146 V HN 0.249 nan 8.190 nan 0.000 0.457 147 L N -0.012 121.156 121.223 -0.092 0.000 2.201 147 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 147 L C 2.554 179.295 176.870 -0.215 0.000 1.105 147 L CA 1.466 56.183 54.840 -0.205 0.000 0.775 147 L CB -0.600 41.191 42.059 -0.447 0.000 0.913 147 L HN 0.334 nan 8.230 nan 0.000 0.440 148 K N 1.053 121.257 120.400 -0.327 0.000 2.063 148 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 148 K C 2.042 178.517 176.600 -0.207 0.000 1.048 148 K CA 1.515 57.513 56.287 -0.480 0.000 0.928 148 K CB 0.086 32.444 32.500 -0.237 0.000 0.713 148 K HN 0.229 nan 8.250 nan 0.000 0.442 149 K N 0.288 120.627 120.400 -0.102 0.000 2.148 149 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 149 K C 2.079 178.652 176.600 -0.046 0.000 1.050 149 K CA 1.211 57.463 56.287 -0.059 0.000 0.942 149 K CB -0.029 32.452 32.500 -0.032 0.000 0.724 149 K HN 0.210 nan 8.250 nan 0.000 0.446 150 I N 0.873 121.435 120.570 -0.014 0.000 2.286 150 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 150 I C 2.482 178.584 176.117 -0.025 0.000 1.104 150 I CA 0.846 62.161 61.300 0.024 0.000 1.397 150 I CB -0.358 37.722 38.000 0.133 0.000 1.072 150 I HN 0.110 nan 8.210 nan 0.000 0.417 151 A N 0.302 123.105 122.820 -0.029 0.000 1.933 151 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 151 A C 2.260 179.723 177.584 -0.202 0.000 1.175 151 A CA 1.580 53.488 52.037 -0.214 0.000 0.628 151 A CB -0.596 18.229 19.000 -0.291 0.000 0.814 151 A HN 0.455 nan 8.150 nan 0.000 0.444 152 Q N -0.452 119.268 119.800 -0.133 0.000 2.061 152 Q HA -0.192 4.147 4.340 -0.000 0.000 0.204 152 Q C 1.958 177.911 176.000 -0.079 0.000 0.984 152 Q CA 1.653 57.399 55.803 -0.094 0.000 0.846 152 Q CB -0.126 28.570 28.738 -0.070 0.000 0.902 152 Q HN 0.487 nan 8.270 nan 0.000 0.421 153 K N 0.116 120.473 120.400 -0.072 0.000 2.103 153 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 153 K C 1.923 178.479 176.600 -0.072 0.000 1.052 153 K CA 1.186 57.438 56.287 -0.059 0.000 0.945 153 K CB -0.484 31.988 32.500 -0.047 0.000 0.722 153 K HN 0.156 nan 8.250 nan 0.000 0.443 154 A N 1.647 124.406 122.820 -0.102 0.000 1.872 154 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 154 A C 2.189 179.702 177.584 -0.119 0.000 1.187 154 A CA 1.349 53.312 52.037 -0.125 0.000 0.614 154 A CB -0.269 18.619 19.000 -0.187 0.000 0.826 154 A HN 0.141 nan 8.150 nan 0.000 0.442 155 M N -1.854 117.664 119.600 -0.137 0.000 2.476 155 M HA 0.294 4.774 4.480 -0.000 0.000 0.262 155 M C 1.080 177.367 176.300 -0.021 0.000 1.111 155 M CA 0.915 56.174 55.300 -0.069 0.000 1.127 155 M CB -0.738 31.822 32.600 -0.067 0.000 1.376 155 M HN 0.840 nan 8.290 nan 0.000 0.465 156 A N 2.341 125.137 122.820 -0.042 0.000 2.546 156 A HA -0.100 4.220 4.320 -0.000 0.000 0.295 156 A C -0.265 177.310 177.584 -0.014 0.000 1.455 156 A CA 0.147 52.168 52.037 -0.028 0.000 0.730 156 A CB -2.030 16.957 19.000 -0.022 0.000 1.111 156 A HN 0.313 nan 8.150 nan 0.000 0.411 157 L N 0.096 121.305 121.223 -0.023 0.000 2.400 157 L HA 0.648 4.987 4.340 -0.000 0.000 0.264 157 L C -1.517 175.326 176.870 -0.046 0.000 1.061 157 L CA -1.986 52.837 54.840 -0.028 0.000 0.799 157 L CB -0.432 41.592 42.059 -0.059 0.000 1.240 157 L HN 0.330 nan 8.230 nan 0.000 0.461 158 P HA 0.071 nan 4.420 nan 0.000 0.268 158 P C 0.620 177.882 177.300 -0.063 0.000 1.204 158 P CA -0.056 63.011 63.100 -0.055 0.000 0.768 158 P CB 0.480 32.144 31.700 -0.060 0.000 0.842 159 S N 0.677 116.351 115.700 -0.044 0.000 2.500 159 S HA -0.151 4.319 4.470 -0.000 0.000 0.239 159 S C 1.705 176.279 174.600 -0.043 0.000 0.989 159 S CA 1.052 59.228 58.200 -0.039 0.000 0.951 159 S CB -1.029 62.154 63.200 -0.029 0.000 0.759 159 S HN 0.520 nan 8.310 nan 0.000 0.523 160 S N 0.818 116.487 115.700 -0.052 0.000 2.447 160 S HA 0.293 4.763 4.470 -0.000 0.000 0.233 160 S C 1.797 176.355 174.600 -0.069 0.000 1.006 160 S CA 0.979 59.147 58.200 -0.054 0.000 0.957 160 S CB -0.883 62.284 63.200 -0.055 0.000 0.773 160 S HN 1.530 nan 8.310 nan 0.000 0.507 161 G N 0.521 109.266 108.800 -0.092 0.000 2.218 161 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.216 161 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.216 161 G C -0.255 174.543 174.900 -0.170 0.000 0.994 161 G CA -0.056 44.988 45.100 -0.093 0.000 0.637 161 G HN 0.607 nan 8.290 nan 0.000 0.505 162 E N 0.216 120.253 120.200 -0.271 0.000 2.502 162 E HA 0.358 4.708 4.350 -0.000 0.000 0.261 162 E C 1.436 177.482 176.600 -0.923 0.000 0.974 162 E CA 1.024 57.115 56.400 -0.515 0.000 0.936 162 E CB 0.364 29.747 29.700 -0.529 0.000 0.926 162 E HN 1.422 nan 8.360 nan 0.000 0.459 163 G N 2.700 110.965 108.800 -0.892 0.000 2.217 163 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 163 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 163 G C 0.523 175.593 174.900 0.284 0.000 0.990 163 G CA 0.119 44.881 45.100 -0.564 0.000 0.627 163 G HN 0.480 nan 8.290 nan 0.000 0.522 164 L N 0.213 121.527 121.223 0.153 0.000 3.366 164 L HA 0.538 4.878 4.340 -0.000 0.000 0.304 164 L C 2.249 179.286 176.870 0.278 0.000 1.292 164 L CA 0.396 55.479 54.840 0.406 0.000 1.012 164 L CB 0.448 42.700 42.059 0.322 0.000 1.414 164 L HN 0.248 nan 8.230 nan 0.000 0.603 165 A N 0.418 123.306 122.820 0.114 0.000 2.024 165 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 165 A C 1.959 179.494 177.584 -0.081 0.000 1.164 165 A CA 1.470 53.502 52.037 -0.008 0.000 0.643 165 A CB -0.487 18.484 19.000 -0.048 0.000 0.806 165 A HN 0.506 nan 8.150 nan 0.000 0.451 166 F N -0.242 119.601 119.950 -0.180 0.000 2.161 166 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 166 F C 1.353 176.824 175.800 -0.548 0.000 1.089 166 F CA 1.428 59.165 58.000 -0.438 0.000 1.282 166 F CB -0.295 38.378 39.000 -0.545 0.000 1.010 166 F HN 0.205 nan 8.300 nan 0.000 0.485 167 F N -0.092 119.753 119.950 -0.176 0.000 2.797 167 F HA 0.167 4.694 4.527 -0.000 0.000 0.302 167 F C 0.639 176.363 175.800 -0.128 0.000 1.130 167 F CA 0.188 58.104 58.000 -0.140 0.000 1.387 167 F CB -0.547 38.520 39.000 0.112 0.000 1.107 167 F HN -0.316 nan 8.300 nan 0.000 0.577 168 T N 0.757 115.198 114.554 -0.189 0.000 2.779 168 T HA 0.387 4.737 4.350 -0.000 0.000 0.280 168 T C -0.796 173.656 174.700 -0.413 0.000 0.987 168 T CA -0.210 61.811 62.100 -0.133 0.000 0.966 168 T CB 0.628 69.454 68.868 -0.071 0.000 0.933 168 T HN -0.184 nan 8.240 nan 0.000 0.442 169 F N 4.603 124.478 119.950 -0.124 0.000 2.453 169 F HA 0.316 4.843 4.527 -0.000 0.000 0.358 169 F C -1.333 174.383 175.800 -0.139 0.000 1.129 169 F CA -2.501 55.399 58.000 -0.167 0.000 1.200 169 F CB 1.216 40.074 39.000 -0.237 0.000 1.431 169 F HN 0.378 nan 8.300 nan 0.000 0.503 170 P HA -0.163 nan 4.420 nan 0.000 0.218 170 P C 1.172 178.461 177.300 -0.019 0.000 1.146 170 P CA 1.249 64.340 63.100 -0.017 0.000 0.813 170 P CB 0.391 32.068 31.700 -0.038 0.000 0.778 171 S N -0.670 115.011 115.700 -0.032 0.000 2.527 171 S HA 0.134 4.604 4.470 -0.000 0.000 0.222 171 S C 1.133 175.681 174.600 -0.087 0.000 0.985 171 S CA 0.162 58.332 58.200 -0.050 0.000 0.921 171 S CB -0.281 62.883 63.200 -0.060 0.000 0.772 171 S HN 0.163 nan 8.310 nan 0.000 0.529 172 I N 1.789 122.293 120.570 -0.110 0.000 2.412 172 I HA 0.219 4.389 4.170 -0.000 0.000 0.279 172 I C 0.435 176.502 176.117 -0.083 0.000 1.063 172 I CA -0.228 60.965 61.300 -0.180 0.000 1.193 172 I CB 1.363 39.110 38.000 -0.422 0.000 1.370 172 I HN -0.057 nan 8.210 nan 0.000 0.479 173 D N 3.485 123.860 120.400 -0.041 0.000 2.277 173 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 173 D C 0.655 176.946 176.300 -0.016 0.000 0.962 173 D CA 1.109 55.098 54.000 -0.018 0.000 0.865 173 D CB 0.369 41.165 40.800 -0.006 0.000 0.939 173 D HN 0.318 nan 8.370 nan 0.000 0.510 174 N N -0.450 118.242 118.700 -0.013 0.000 2.664 174 N HA 0.160 4.900 4.740 -0.000 0.000 0.257 174 N C -2.199 173.313 175.510 0.003 0.000 1.108 174 N CA -1.771 51.278 53.050 -0.002 0.000 0.822 174 N CB 1.669 40.165 38.487 0.015 0.000 1.199 174 N HN -0.108 nan 8.380 nan 0.000 0.529 175 P HA -0.088 nan 4.420 nan 0.000 0.218 175 P C 1.059 178.362 177.300 0.006 0.000 1.149 175 P CA 1.174 64.240 63.100 -0.057 0.000 0.817 175 P CB 0.392 32.016 31.700 -0.126 0.000 0.785 176 T N 0.542 115.096 114.554 0.000 0.000 2.708 176 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 176 T C 1.926 176.636 174.700 0.016 0.000 1.037 176 T CA 1.982 64.085 62.100 0.005 0.000 1.146 176 T CB -0.484 68.385 68.868 0.001 0.000 0.865 176 T HN 0.146 nan 8.240 nan 0.000 0.435 177 K N 0.721 121.136 120.400 0.024 0.000 2.026 177 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 177 K C 1.903 178.508 176.600 0.008 0.000 1.048 177 K CA 1.317 57.615 56.287 0.018 0.000 0.929 177 K CB -0.665 31.851 32.500 0.027 0.000 0.713 177 K HN 0.287 nan 8.250 nan 0.000 0.439 178 F N 1.334 121.230 119.950 -0.090 0.000 2.126 178 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 178 F C 1.712 177.452 175.800 -0.101 0.000 1.096 178 F CA 1.778 59.698 58.000 -0.133 0.000 1.255 178 F CB -0.030 38.846 39.000 -0.206 0.000 0.997 178 F HN -0.021 nan 8.300 nan 0.000 0.479 179 K N -0.246 120.162 120.400 0.014 0.000 2.147 179 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 179 K C 2.060 178.646 176.600 -0.025 0.000 1.049 179 K CA 1.549 57.828 56.287 -0.014 0.000 0.936 179 K CB -0.230 32.275 32.500 0.008 0.000 0.722 179 K HN 0.285 nan 8.250 nan 0.000 0.446 180 Q N 0.203 119.977 119.800 -0.044 0.000 2.079 180 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 180 Q C 1.922 177.881 176.000 -0.067 0.000 0.974 180 Q CA 1.190 56.974 55.803 -0.032 0.000 0.840 180 Q CB -0.098 28.624 28.738 -0.028 0.000 0.898 180 Q HN 0.214 nan 8.270 nan 0.000 0.430 181 L N -0.876 120.249 121.223 -0.164 0.000 2.093 181 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 181 L C 1.954 178.706 176.870 -0.195 0.000 1.085 181 L CA 1.738 56.456 54.840 -0.203 0.000 0.755 181 L CB -0.653 41.213 42.059 -0.323 0.000 0.904 181 L HN 0.285 nan 8.230 nan 0.000 0.435 182 Y N 0.351 120.394 120.300 -0.428 0.000 2.242 182 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 182 Y C 2.637 178.513 175.900 -0.040 0.000 1.137 182 Y CA 1.740 59.690 58.100 -0.251 0.000 1.181 182 Y CB -0.069 38.217 38.460 -0.290 0.000 0.989 182 Y HN 0.153 nan 8.280 nan 0.000 0.527 183 R N -0.386 120.206 120.500 0.153 0.000 2.092 183 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 183 R C 2.496 178.806 176.300 0.016 0.000 1.119 183 R CA 1.038 57.213 56.100 0.124 0.000 0.970 183 R CB -0.588 29.780 30.300 0.114 0.000 0.864 183 R HN 0.391 nan 8.270 nan 0.000 0.440 184 A N 1.303 124.113 122.820 -0.017 0.000 1.933 184 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 184 A C 2.011 179.561 177.584 -0.056 0.000 1.175 184 A CA 1.112 53.130 52.037 -0.033 0.000 0.628 184 A CB -0.243 18.736 19.000 -0.036 0.000 0.814 184 A HN 0.091 nan 8.150 nan 0.000 0.444 185 R N -0.722 119.724 120.500 -0.090 0.000 2.092 185 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 185 R C 2.131 178.344 176.300 -0.145 0.000 1.119 185 R CA 1.488 57.512 56.100 -0.128 0.000 0.970 185 R CB -0.784 29.413 30.300 -0.172 0.000 0.864 185 R HN 0.641 nan 8.270 nan 0.000 0.440 186 M N 0.958 120.469 119.600 -0.147 0.000 2.117 186 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 186 M C 1.076 177.341 176.300 -0.059 0.000 1.065 186 M CA 1.415 56.655 55.300 -0.099 0.000 1.114 186 M CB -0.336 32.246 32.600 -0.030 0.000 1.361 186 M HN 0.023 nan 8.290 nan 0.000 0.408 187 N N -0.523 118.150 118.700 -0.044 0.000 2.571 187 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 187 N C 1.244 176.733 175.510 -0.035 0.000 1.154 187 N CA 0.834 53.865 53.050 -0.032 0.000 0.907 187 N CB -0.197 38.278 38.487 -0.021 0.000 0.977 187 N HN 0.277 nan 8.380 nan 0.000 0.449 188 T N 0.403 114.928 114.554 -0.049 0.000 3.037 188 T HA 0.163 4.513 4.350 -0.000 0.000 0.252 188 T C 0.428 175.102 174.700 -0.045 0.000 1.073 188 T CA -0.313 61.759 62.100 -0.048 0.000 1.091 188 T CB 0.168 68.999 68.868 -0.062 0.000 0.935 188 T HN -0.057 nan 8.240 nan 0.000 0.488 189 L N 2.951 124.145 121.223 -0.048 0.000 2.513 189 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 189 L C 0.536 177.396 176.870 -0.017 0.000 1.187 189 L CA 0.227 55.047 54.840 -0.034 0.000 0.895 189 L CB -0.065 41.978 42.059 -0.028 0.000 1.147 189 L HN 0.195 nan 8.230 nan 0.000 0.483 190 E N 5.411 125.604 120.200 -0.010 0.000 2.259 190 E HA 0.573 4.923 4.350 -0.000 0.000 0.281 190 E C -0.678 175.926 176.600 0.006 0.000 1.027 190 E CA -0.372 56.026 56.400 -0.003 0.000 0.838 190 E CB 0.690 30.388 29.700 -0.003 0.000 1.066 190 E HN 0.614 nan 8.360 nan 0.000 0.401 191 M N 1.044 120.648 119.600 0.007 0.000 2.523 191 M HA 0.263 4.743 4.480 -0.000 0.000 0.287 191 M C -0.535 175.772 176.300 0.012 0.000 1.160 191 M CA -1.025 54.283 55.300 0.014 0.000 0.902 191 M CB 1.383 33.994 32.600 0.018 0.000 1.752 191 M HN 0.357 nan 8.290 nan 0.000 0.504 192 T N -1.172 113.390 114.554 0.015 0.000 2.802 192 T HA 0.335 4.685 4.350 -0.000 0.000 0.305 192 T C -2.149 172.562 174.700 0.017 0.000 1.053 192 T CA -0.712 61.396 62.100 0.013 0.000 1.058 192 T CB 0.045 68.922 68.868 0.014 0.000 0.988 192 T HN 0.602 nan 8.240 nan 0.000 0.539 193 P HA -0.083 nan 4.420 nan 0.000 0.218 193 P C 1.555 178.878 177.300 0.039 0.000 1.148 193 P CA 0.715 63.827 63.100 0.020 0.000 0.822 193 P CB 0.067 31.771 31.700 0.007 0.000 0.784 194 E N -0.074 120.145 120.200 0.031 0.000 2.107 194 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 194 E C 1.783 178.424 176.600 0.069 0.000 0.982 194 E CA 1.088 57.516 56.400 0.048 0.000 0.809 194 E CB -0.326 29.388 29.700 0.023 0.000 0.756 194 E HN 0.024 nan 8.360 nan 0.000 0.459 195 V N 1.677 121.617 119.914 0.044 0.000 2.427 195 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 195 V C 2.651 178.766 176.094 0.035 0.000 1.051 195 V CA 1.977 64.298 62.300 0.035 0.000 1.048 195 V CB -0.517 31.323 31.823 0.029 0.000 0.666 195 V HN 0.248 nan 8.190 nan 0.000 0.456 196 K N -0.486 119.937 120.400 0.039 0.000 2.152 196 K HA -0.267 4.053 4.320 -0.000 0.000 0.206 196 K C 2.281 178.901 176.600 0.034 0.000 1.048 196 K CA 1.733 58.036 56.287 0.027 0.000 0.933 196 K CB -0.319 32.196 32.500 0.025 0.000 0.721 196 K HN 0.637 nan 8.250 nan 0.000 0.447 197 H N 0.602 119.662 119.070 -0.017 0.000 2.395 197 H HA -0.002 4.553 4.556 -0.000 0.000 0.299 197 H C 1.805 177.122 175.328 -0.018 0.000 1.070 197 H CA 1.321 57.358 56.048 -0.018 0.000 1.356 197 H CB 0.311 30.064 29.762 -0.017 0.000 1.401 197 H HN 0.199 nan 8.280 nan 0.000 0.524 198 R N 0.015 120.492 120.500 -0.038 0.000 2.096 198 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 198 R C 2.529 178.769 176.300 -0.100 0.000 1.127 198 R CA 1.163 57.214 56.100 -0.082 0.000 0.968 198 R CB 0.005 30.290 30.300 -0.026 0.000 0.861 198 R HN 0.148 nan 8.270 nan 0.000 0.440 199 V N 0.869 120.745 119.914 -0.064 0.000 2.358 199 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 199 V C 2.567 178.611 176.094 -0.083 0.000 1.047 199 V CA 2.324 64.599 62.300 -0.042 0.000 1.035 199 V CB -0.755 31.058 31.823 -0.017 0.000 0.658 199 V HN 0.553 nan 8.190 nan 0.000 0.452 200 T N -1.934 112.539 114.554 -0.134 0.000 2.867 200 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 200 T C 1.707 176.313 174.700 -0.156 0.000 1.057 200 T CA 1.594 63.605 62.100 -0.147 0.000 1.136 200 T CB -0.223 68.553 68.868 -0.154 0.000 0.874 200 T HN 0.396 nan 8.240 nan 0.000 0.466 201 E N 1.319 121.379 120.200 -0.233 0.000 2.072 201 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 201 E C 2.211 178.754 176.600 -0.095 0.000 0.985 201 E CA 1.027 57.311 56.400 -0.193 0.000 0.801 201 E CB -0.328 29.222 29.700 -0.250 0.000 0.750 201 E HN 0.579 nan 8.360 nan 0.000 0.452 202 E N -0.051 120.105 120.200 -0.075 0.000 2.153 202 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 202 E C 1.741 178.291 176.600 -0.084 0.000 0.988 202 E CA 1.273 57.649 56.400 -0.040 0.000 0.811 202 E CB -0.382 29.329 29.700 0.019 0.000 0.746 202 E HN 0.281 nan 8.360 nan 0.000 0.466 203 A N 0.768 123.566 122.820 -0.038 0.000 1.933 203 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 203 A C 2.037 179.713 177.584 0.154 0.000 1.175 203 A CA 1.793 53.868 52.037 0.064 0.000 0.628 203 A CB -0.420 18.659 19.000 0.131 0.000 0.814 203 A HN 0.203 nan 8.150 nan 0.000 0.444 204 K N -0.909 119.530 120.400 0.065 0.000 2.026 204 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 204 K C 2.133 178.770 176.600 0.061 0.000 1.048 204 K CA 1.822 58.147 56.287 0.064 0.000 0.929 204 K CB -0.495 31.999 32.500 -0.010 0.000 0.713 204 K HN 0.488 nan 8.250 nan 0.000 0.439 205 T N 1.250 115.799 114.554 -0.009 0.000 2.720 205 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 205 T C 1.984 176.614 174.700 -0.117 0.000 1.037 205 T CA 1.410 63.485 62.100 -0.042 0.000 1.144 205 T CB -0.332 68.519 68.868 -0.029 0.000 0.864 205 T HN 0.347 nan 8.240 nan 0.000 0.444 206 A N 1.137 123.829 122.820 -0.212 0.000 1.873 206 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 206 A C 2.012 179.429 177.584 -0.278 0.000 1.193 206 A CA 1.638 53.443 52.037 -0.387 0.000 0.629 206 A CB -1.200 17.496 19.000 -0.507 0.000 0.826 206 A HN 0.454 nan 8.150 nan 0.000 0.447 207 F N 0.017 119.875 119.950 -0.154 0.000 2.126 207 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 207 F C 2.225 177.946 175.800 -0.132 0.000 1.096 207 F CA 1.587 59.533 58.000 -0.090 0.000 1.255 207 F CB -0.401 38.593 39.000 -0.010 0.000 0.997 207 F HN 0.108 nan 8.300 nan 0.000 0.479 208 L N -0.580 120.678 121.223 0.058 0.000 2.042 208 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 208 L C 2.399 179.188 176.870 -0.135 0.000 1.076 208 L CA 1.256 56.083 54.840 -0.022 0.000 0.749 208 L CB -0.843 41.204 42.059 -0.020 0.000 0.893 208 L HN 0.201 nan 8.230 nan 0.000 0.432 209 L N -0.441 120.624 121.223 -0.263 0.000 2.079 209 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 209 L C 2.431 179.056 176.870 -0.408 0.000 1.081 209 L CA 1.153 55.741 54.840 -0.421 0.000 0.752 209 L CB -0.591 40.925 42.059 -0.905 0.000 0.896 209 L HN 0.394 nan 8.230 nan 0.000 0.433 210 N N 0.154 118.607 118.700 -0.412 0.000 2.171 210 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 210 N C 1.965 177.069 175.510 -0.677 0.000 1.021 210 N CA 1.309 54.064 53.050 -0.493 0.000 0.854 210 N CB -0.014 38.235 38.487 -0.396 0.000 0.994 210 N HN 0.320 nan 8.380 nan 0.000 0.426 211 I N 1.986 122.397 120.570 -0.266 0.000 2.179 211 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 211 I C 2.438 178.516 176.117 -0.065 0.000 1.088 211 I CA 1.267 62.536 61.300 -0.051 0.000 1.357 211 I CB -0.333 37.704 38.000 0.062 0.000 1.051 211 I HN 0.266 nan 8.210 nan 0.000 0.409 212 E N 1.059 121.193 120.200 -0.109 0.000 2.274 212 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 212 E C 2.171 178.713 176.600 -0.097 0.000 0.996 212 E CA 0.799 57.151 56.400 -0.081 0.000 0.840 212 E CB -0.310 29.328 29.700 -0.102 0.000 0.772 212 E HN 0.411 nan 8.360 nan 0.000 0.491 213 L N 0.546 121.655 121.223 -0.190 0.000 2.044 213 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 213 L C 1.951 178.762 176.870 -0.099 0.000 1.075 213 L CA 1.556 56.291 54.840 -0.175 0.000 0.747 213 L CB -0.491 41.413 42.059 -0.258 0.000 0.903 213 L HN -0.022 nan 8.230 nan 0.000 0.435 214 F N 0.617 120.529 119.950 -0.064 0.000 2.269 214 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 214 F C 2.455 178.245 175.800 -0.016 0.000 1.082 214 F CA 1.170 59.110 58.000 -0.100 0.000 1.360 214 F CB -1.006 38.013 39.000 0.030 0.000 1.041 214 F HN 0.284 nan 8.300 nan 0.000 0.512 215 E N -0.150 120.153 120.200 0.171 0.000 2.072 215 E HA -0.189 4.160 4.350 -0.000 0.000 0.190 215 E C 2.120 178.764 176.600 0.073 0.000 0.982 215 E CA 0.969 57.441 56.400 0.120 0.000 0.803 215 E CB -0.254 29.490 29.700 0.074 0.000 0.755 215 E HN 0.492 nan 8.360 nan 0.000 0.453 216 E N 1.295 121.513 120.200 0.030 0.000 2.031 216 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 216 E C 2.213 178.828 176.600 0.024 0.000 0.994 216 E CA 0.769 57.175 56.400 0.010 0.000 0.800 216 E CB 0.001 29.688 29.700 -0.021 0.000 0.752 216 E HN 0.183 nan 8.360 nan 0.000 0.447 217 L N 0.622 121.848 121.223 0.005 0.000 2.083 217 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 217 L C 2.843 179.761 176.870 0.081 0.000 1.083 217 L CA 1.276 56.110 54.840 -0.010 0.000 0.752 217 L CB -0.526 41.432 42.059 -0.168 0.000 0.899 217 L HN 0.251 nan 8.230 nan 0.000 0.433 218 Q N 0.540 120.427 119.800 0.145 0.000 2.170 218 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 218 Q C 2.122 178.209 176.000 0.145 0.000 0.976 218 Q CA 1.949 57.896 55.803 0.241 0.000 0.858 218 Q CB -0.175 28.723 28.738 0.266 0.000 0.907 218 Q HN 0.429 nan 8.270 nan 0.000 0.433 219 A N -0.275 122.604 122.820 0.099 0.000 1.968 219 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 219 A C 2.008 179.629 177.584 0.062 0.000 1.169 219 A CA 0.902 52.981 52.037 0.070 0.000 0.638 219 A CB -0.481 18.548 19.000 0.049 0.000 0.812 219 A HN 0.436 nan 8.150 nan 0.000 0.446 220 L N -0.607 120.654 121.223 0.064 0.000 2.156 220 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 220 L C 2.411 179.323 176.870 0.070 0.000 1.095 220 L CA 0.697 55.572 54.840 0.058 0.000 0.770 220 L CB -0.416 41.675 42.059 0.053 0.000 0.914 220 L HN 0.384 nan 8.230 nan 0.000 0.439 221 L N -0.722 120.557 121.223 0.093 0.000 2.034 221 L HA -0.136 4.204 4.340 -0.000 0.000 0.203 221 L C 2.831 179.744 176.870 0.071 0.000 1.074 221 L CA 1.751 56.648 54.840 0.095 0.000 0.748 221 L CB -1.172 40.970 42.059 0.137 0.000 0.905 221 L HN 0.368 nan 8.230 nan 0.000 0.439 222 T N -2.489 112.108 114.554 0.072 0.000 2.897 222 T HA -0.207 4.143 4.350 -0.000 0.000 0.271 222 T C 0.916 175.642 174.700 0.043 0.000 1.084 222 T CA 0.549 62.681 62.100 0.053 0.000 1.123 222 T CB -0.353 68.547 68.868 0.053 0.000 0.865 222 T HN 0.364 nan 8.240 nan 0.000 0.496 223 E N 0.000 120.227 120.200 0.045 0.000 2.725 223 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 223 E CA 0.000 56.422 56.400 0.037 0.000 0.976 223 E CB 0.000 29.723 29.700 0.038 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440