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 1u5q_1_B DATA FIRST_RESID 12 DATA SEQUENCE DPDVAELFFK DDPEKLFSDL REIGHGSFGA VYFARDVRNS EVVAIKKMSY DATA SEQUENCE SGKQSNEKWQ DIIKEVRFLQ KLRHPNTIQY RGCYLREHTA WLVMEYCLGS DATA SEQUENCE ASDLLEVHKK PLQEVEIAAV THGALQGLAY LHSHNMIHRD VKAGNILLSE DATA SEQUENCE PGLVKLGDFG SASIMAPANX FVGTPYWMAP EVILAMDEGQ YDGKVDVWSL DATA SEQUENCE GITCIELAER KPPLFNMNAM SALYHIAQNE SPALQSGHWS EYFRNFVDSC DATA SEQUENCE LQKIPQDRPT SEVLLKHRFV LRERPPTVIM DLIQRTKDAV RELDNLQYRK DATA SEQUENCE MKKILFQEA 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.332 176.300 0.053 0.000 2.045 12 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 12 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 13 P HA -0.140 nan 4.420 nan 0.000 0.211 13 P C 0.894 178.271 177.300 0.129 0.000 1.181 13 P CA 1.535 64.684 63.100 0.082 0.000 0.929 13 P CB -0.054 31.690 31.700 0.073 0.000 0.789 14 D N -0.947 119.567 120.400 0.189 0.000 2.182 14 D HA -0.109 4.531 4.640 0.000 0.000 0.201 14 D C 1.958 178.474 176.300 0.361 0.000 0.986 14 D CA 1.007 55.160 54.000 0.255 0.000 0.847 14 D CB -0.501 40.508 40.800 0.347 0.000 0.942 14 D HN 0.008 nan 8.370 nan 0.000 0.467 15 V N 1.489 121.612 119.914 0.348 0.000 2.307 15 V HA -0.199 3.921 4.120 0.000 0.000 0.245 15 V C 2.564 178.823 176.094 0.275 0.000 1.045 15 V CA 1.782 64.273 62.300 0.318 0.000 1.024 15 V CB -0.698 31.163 31.823 0.064 0.000 0.651 15 V HN 0.180 nan 8.190 nan 0.000 0.449 16 A N -0.553 122.360 122.820 0.155 0.000 2.066 16 A HA -0.197 4.123 4.320 0.000 0.000 0.218 16 A C 2.272 179.909 177.584 0.088 0.000 1.157 16 A CA 1.651 53.751 52.037 0.106 0.000 0.670 16 A CB -0.355 18.684 19.000 0.066 0.000 0.804 16 A HN 0.660 nan 8.150 nan 0.000 0.453 17 E N -0.468 119.790 120.200 0.097 0.000 2.190 17 E HA 0.031 4.381 4.350 0.000 0.000 0.191 17 E C 1.527 178.112 176.600 -0.024 0.000 0.978 17 E CA 0.502 56.922 56.400 0.033 0.000 0.839 17 E CB -0.026 29.692 29.700 0.030 0.000 0.787 17 E HN 0.606 nan 8.360 nan 0.000 0.473 18 L N -0.302 120.932 121.223 0.019 0.000 2.537 18 L HA 0.273 4.613 4.340 0.000 0.000 0.224 18 L C 0.124 176.754 176.870 -0.401 0.000 1.065 18 L CA -0.273 54.437 54.840 -0.216 0.000 0.860 18 L CB 0.312 42.164 42.059 -0.346 0.000 1.086 18 L HN -0.032 nan 8.230 nan 0.000 0.482 19 F N -1.096 118.762 119.950 -0.154 0.000 2.450 19 F HA 0.426 4.953 4.527 0.000 0.000 0.328 19 F C 0.187 175.842 175.800 -0.242 0.000 1.068 19 F CA -1.112 56.770 58.000 -0.197 0.000 1.007 19 F CB 0.639 39.629 39.000 -0.016 0.000 1.251 19 F HN -0.318 nan 8.300 nan 0.000 0.492 20 F N 0.731 120.679 119.950 -0.005 0.000 2.370 20 F HA 0.278 4.805 4.527 0.000 0.000 0.324 20 F C 1.550 177.402 175.800 0.086 0.000 1.116 20 F CA -0.488 57.484 58.000 -0.047 0.000 1.123 20 F CB 1.122 39.972 39.000 -0.249 0.000 1.238 20 F HN 0.469 nan 8.300 nan 0.000 0.536 21 K N 0.440 121.029 120.400 0.314 0.000 2.361 21 K HA 0.009 4.329 4.320 0.000 0.000 0.196 21 K C -0.462 176.246 176.600 0.181 0.000 1.039 21 K CA 0.211 56.616 56.287 0.198 0.000 1.001 21 K CB -0.123 32.455 32.500 0.129 0.000 0.795 21 K HN 0.652 nan 8.250 nan 0.000 0.495 22 D N 1.580 122.127 120.400 0.245 0.000 2.378 22 D HA -0.079 4.561 4.640 0.000 0.000 0.238 22 D C -0.163 176.171 176.300 0.058 0.000 1.180 22 D CA 0.286 54.360 54.000 0.123 0.000 0.895 22 D CB 0.472 41.313 40.800 0.069 0.000 1.192 22 D HN 0.039 nan 8.370 nan 0.000 0.438 23 D N 0.736 121.076 120.400 -0.101 0.000 2.365 23 D HA 0.073 4.713 4.640 0.000 0.000 0.237 23 D C -1.560 174.511 176.300 -0.381 0.000 1.190 23 D CA -2.257 51.628 54.000 -0.191 0.000 0.867 23 D CB 1.229 41.936 40.800 -0.155 0.000 1.050 23 D HN 0.060 nan 8.370 nan 0.000 0.491 24 P HA -0.173 nan 4.420 nan 0.000 0.217 24 P C 0.838 177.778 177.300 -0.600 0.000 1.148 24 P CA 0.983 63.579 63.100 -0.840 0.000 0.828 24 P CB 0.468 31.194 31.700 -1.623 0.000 0.783 25 E N -0.335 119.568 120.200 -0.494 0.000 2.331 25 E HA -0.142 4.208 4.350 0.000 0.000 0.199 25 E C 1.909 178.414 176.600 -0.158 0.000 1.008 25 E CA 0.865 57.153 56.400 -0.187 0.000 0.843 25 E CB -0.132 29.517 29.700 -0.086 0.000 0.761 25 E HN 0.223 nan 8.360 nan 0.000 0.507 26 K N -0.288 119.966 120.400 -0.244 0.000 2.323 26 K HA 0.092 4.412 4.320 0.000 0.000 0.197 26 K C 1.815 178.219 176.600 -0.328 0.000 1.043 26 K CA 0.318 56.470 56.287 -0.226 0.000 0.997 26 K CB 0.404 32.781 32.500 -0.204 0.000 0.807 26 K HN 0.215 nan 8.250 nan 0.000 0.497 27 L N -0.523 120.377 121.223 -0.538 0.000 2.202 27 L HA 0.126 4.466 4.340 0.000 0.000 0.205 27 L C 0.329 176.647 176.870 -0.919 0.000 1.083 27 L CA 0.622 54.916 54.840 -0.910 0.000 0.790 27 L CB 0.025 41.130 42.059 -1.589 0.000 0.942 27 L HN -0.083 nan 8.230 nan 0.000 0.452 28 F N -0.707 119.160 119.950 -0.139 0.000 2.546 28 F HA 0.495 5.022 4.527 0.000 0.000 0.320 28 F C 0.369 176.153 175.800 -0.027 0.000 1.076 28 F CA -0.817 57.145 58.000 -0.063 0.000 0.928 28 F CB 1.852 40.859 39.000 0.013 0.000 1.189 28 F HN -0.202 nan 8.300 nan 0.000 0.465 29 S N -0.473 115.311 115.700 0.140 0.000 2.732 29 S HA 0.543 5.013 4.470 0.000 0.000 0.293 29 S C -0.702 173.926 174.600 0.048 0.000 1.159 29 S CA -0.751 57.493 58.200 0.074 0.000 0.847 29 S CB 1.586 64.803 63.200 0.027 0.000 1.169 29 S HN 0.762 nan 8.310 nan 0.000 0.501 30 D N 0.011 120.439 120.400 0.046 0.000 2.723 30 D HA -0.122 4.518 4.640 0.000 0.000 0.236 30 D C -0.567 175.792 176.300 0.098 0.000 1.138 30 D CA 0.405 54.444 54.000 0.065 0.000 0.676 30 D CB -1.434 39.427 40.800 0.102 0.000 1.069 30 D HN 0.573 nan 8.370 nan 0.000 0.430 31 L N 0.495 121.756 121.223 0.063 0.000 2.455 31 L HA 0.233 4.573 4.340 0.000 0.000 0.272 31 L C 1.101 178.080 176.870 0.182 0.000 1.174 31 L CA 0.818 55.710 54.840 0.086 0.000 0.869 31 L CB 0.542 42.533 42.059 -0.113 0.000 1.130 31 L HN 0.121 nan 8.230 nan 0.000 0.474 32 R N 2.522 123.223 120.500 0.334 0.000 2.515 32 R HA 0.237 4.577 4.340 0.000 0.000 0.291 32 R C -0.694 175.839 176.300 0.388 0.000 1.046 32 R CA -0.773 55.447 56.100 0.200 0.000 0.914 32 R CB 2.347 32.441 30.300 -0.343 0.000 1.191 32 R HN 0.556 nan 8.270 nan 0.000 0.435 33 E N 3.647 124.011 120.200 0.273 0.000 2.415 33 E HA -0.002 4.348 4.350 0.000 0.000 0.263 33 E C 0.688 177.395 176.600 0.180 0.000 0.995 33 E CA 0.237 56.633 56.400 -0.008 0.000 0.915 33 E CB 0.585 30.256 29.700 -0.048 0.000 0.951 33 E HN 0.631 nan 8.360 nan 0.000 0.449 34 I N 0.743 121.369 120.570 0.094 0.000 4.338 34 I HA 0.491 4.661 4.170 0.000 0.000 0.329 34 I C 0.429 176.573 176.117 0.045 0.000 1.378 34 I CA -0.437 60.939 61.300 0.127 0.000 1.170 34 I CB 1.024 39.152 38.000 0.213 0.000 1.206 34 I HN 0.412 nan 8.210 nan 0.000 0.432 35 G N -0.034 108.771 108.800 0.009 0.000 2.655 35 G HA2 0.443 4.403 3.960 0.000 0.000 0.296 35 G HA3 0.443 4.403 3.960 0.000 0.000 0.296 35 G C -1.871 173.062 174.900 0.054 0.000 1.485 35 G CA -0.378 44.747 45.100 0.042 0.000 0.869 35 G HN 0.196 nan 8.290 nan 0.000 0.540 36 H N -0.063 118.981 119.070 -0.043 0.000 3.892 36 H HA 0.857 5.414 4.556 0.000 0.000 0.288 36 H C 0.762 175.944 175.328 -0.242 0.000 1.526 36 H CA 0.798 56.771 56.048 -0.125 0.000 1.387 36 H CB 1.716 31.398 29.762 -0.134 0.000 0.780 36 H HN 1.791 nan 8.280 nan 0.000 0.713 37 G N -0.787 107.757 108.800 -0.427 0.000 2.428 37 G HA2 -0.036 3.924 3.960 0.000 0.000 0.681 37 G HA3 -0.036 3.924 3.960 0.000 0.000 0.681 37 G C 0.498 174.745 174.900 -1.088 0.000 1.340 37 G CA 0.293 44.922 45.100 -0.785 0.000 0.915 37 G HN 0.660 nan 8.290 nan 0.000 0.645 38 S N -0.296 115.019 115.700 -0.641 0.000 2.414 38 S HA -0.260 4.210 4.470 0.000 0.000 0.238 38 S C 2.485 176.819 174.600 -0.443 0.000 1.055 38 S CA 3.517 61.502 58.200 -0.358 0.000 1.174 38 S CB -0.735 62.407 63.200 -0.098 0.000 1.087 38 S HN 1.657 nan 8.310 nan 0.000 0.428 39 F N 0.897 120.826 119.950 -0.035 0.000 2.111 39 F HA 0.174 4.701 4.527 0.000 0.000 0.300 39 F C 1.695 177.470 175.800 -0.041 0.000 1.088 39 F CA 1.163 59.150 58.000 -0.023 0.000 1.243 39 F CB -1.208 37.775 39.000 -0.029 0.000 0.996 39 F HN 0.498 nan 8.300 nan 0.000 0.483 40 G N -0.471 108.051 108.800 -0.463 0.000 2.307 40 G HA2 0.504 4.464 3.960 0.000 0.000 0.077 40 G HA3 0.504 4.464 3.960 0.000 0.000 0.077 40 G C -1.026 173.563 174.900 -0.517 0.000 0.867 40 G CA 0.199 45.163 45.100 -0.226 0.000 1.246 40 G HN 1.003 nan 8.290 nan 0.000 0.489 41 A N -1.436 121.392 122.820 0.012 0.000 2.608 41 A HA 0.749 5.069 4.320 0.000 0.000 0.292 41 A C -1.674 175.934 177.584 0.040 0.000 1.066 41 A CA -0.007 51.979 52.037 -0.085 0.000 0.676 41 A CB 1.366 20.200 19.000 -0.277 0.000 1.277 41 A HN 1.578 nan 8.150 nan 0.000 0.413 42 V N 0.929 120.770 119.914 -0.121 0.000 2.555 42 V HA 0.658 4.778 4.120 0.000 0.000 0.302 42 V C -1.290 174.635 176.094 -0.280 0.000 1.038 42 V CA -0.402 61.864 62.300 -0.057 0.000 0.887 42 V CB 1.260 33.112 31.823 0.048 0.000 0.991 42 V HN 0.758 nan 8.190 nan 0.000 0.434 43 Y N 2.830 123.186 120.300 0.093 0.000 2.499 43 Y HA 0.579 5.129 4.550 0.000 0.000 0.347 43 Y C -0.280 175.734 175.900 0.190 0.000 0.987 43 Y CA -1.045 57.136 58.100 0.135 0.000 1.044 43 Y CB 1.768 40.242 38.460 0.023 0.000 1.245 43 Y HN 0.652 nan 8.280 nan 0.000 0.461 44 F N 2.242 122.367 119.950 0.293 0.000 2.418 44 F HA 0.739 5.266 4.527 0.000 0.000 0.341 44 F C -0.265 175.585 175.800 0.083 0.000 1.120 44 F CA -0.255 57.856 58.000 0.185 0.000 1.232 44 F CB 0.334 39.492 39.000 0.264 0.000 1.175 44 F HN 0.570 nan 8.300 nan 0.000 0.569 45 A N 5.541 127.850 122.820 -0.851 0.000 2.599 45 A HA 0.758 5.078 4.320 0.000 0.000 0.290 45 A C -1.374 175.832 177.584 -0.630 0.000 1.101 45 A CA -1.133 50.585 52.037 -0.532 0.000 0.674 45 A CB 1.401 20.285 19.000 -0.193 0.000 1.277 45 A HN 0.811 nan 8.150 nan 0.000 0.419 46 R N 0.839 121.188 120.500 -0.253 0.000 2.437 46 R HA 0.416 4.757 4.340 0.000 0.000 0.310 46 R C -1.490 174.852 176.300 0.070 0.000 0.955 46 R CA -0.717 55.302 56.100 -0.136 0.000 0.851 46 R CB 1.818 32.063 30.300 -0.092 0.000 1.161 46 R HN 0.703 nan 8.270 nan 0.000 0.446 47 D N 3.491 123.947 120.400 0.093 0.000 2.365 47 D HA 0.002 4.642 4.640 0.000 0.000 0.237 47 D C 1.305 177.570 176.300 -0.058 0.000 1.190 47 D CA -0.148 53.906 54.000 0.090 0.000 0.867 47 D CB 1.472 42.347 40.800 0.125 0.000 1.050 47 D HN 0.407 nan 8.370 nan 0.000 0.491 48 V N 3.026 122.859 119.914 -0.135 0.000 2.720 48 V HA -0.149 3.971 4.120 0.000 0.000 0.256 48 V C 1.963 177.982 176.094 -0.124 0.000 1.082 48 V CA 1.008 63.236 62.300 -0.120 0.000 1.101 48 V CB -0.599 31.141 31.823 -0.140 0.000 0.693 48 V HN 0.385 nan 8.190 nan 0.000 0.479 49 R N 2.409 122.812 120.500 -0.162 0.000 2.237 49 R HA -0.014 4.326 4.340 0.000 0.000 0.219 49 R C 1.178 177.428 176.300 -0.083 0.000 1.080 49 R CA 1.479 57.499 56.100 -0.133 0.000 0.995 49 R CB -0.244 29.959 30.300 -0.163 0.000 0.875 49 R HN 0.902 nan 8.270 nan 0.000 0.462 50 N N -2.634 116.029 118.700 -0.061 0.000 2.162 50 N HA -0.009 4.731 4.740 0.000 0.000 0.232 50 N C -0.787 174.710 175.510 -0.022 0.000 1.361 50 N CA -0.192 52.837 53.050 -0.036 0.000 0.786 50 N CB 0.540 39.011 38.487 -0.026 0.000 1.290 50 N HN -0.160 nan 8.380 nan 0.000 0.505 51 S N -0.293 115.392 115.700 -0.026 0.000 3.682 51 S HA -0.201 4.269 4.470 0.000 0.000 0.354 51 S C -0.537 174.061 174.600 -0.004 0.000 1.034 51 S CA 0.764 58.956 58.200 -0.014 0.000 1.084 51 S CB -1.618 61.578 63.200 -0.007 0.000 0.903 51 S HN 0.669 nan 8.310 nan 0.000 0.470 52 E N -0.027 120.170 120.200 -0.005 0.000 2.199 52 E HA 0.509 4.859 4.350 0.000 0.000 0.269 52 E C -0.023 176.556 176.600 -0.035 0.000 0.899 52 E CA -0.837 55.565 56.400 0.003 0.000 0.772 52 E CB 1.762 31.476 29.700 0.023 0.000 1.155 52 E HN 0.160 nan 8.360 nan 0.000 0.408 53 V N 2.993 122.869 119.914 -0.062 0.000 2.811 53 V HA 0.222 4.342 4.120 0.000 0.000 0.302 53 V C 0.128 176.145 176.094 -0.127 0.000 1.063 53 V CA 0.011 62.169 62.300 -0.236 0.000 1.088 53 V CB 1.298 32.962 31.823 -0.265 0.000 0.982 53 V HN 0.405 nan 8.190 nan 0.000 0.485 54 V N 2.491 122.267 119.914 -0.230 0.000 3.188 54 V HA 0.874 4.994 4.120 0.000 0.000 0.305 54 V C -0.359 175.710 176.094 -0.042 0.000 1.232 54 V CA -0.350 61.922 62.300 -0.046 0.000 1.043 54 V CB 2.526 34.332 31.823 -0.028 0.000 1.068 54 V HN 1.068 nan 8.190 nan 0.000 0.439 55 A N 3.583 126.460 122.820 0.095 0.000 2.337 55 A HA 0.934 5.254 4.320 0.000 0.000 0.329 55 A C -1.087 176.524 177.584 0.045 0.000 1.146 55 A CA -0.538 51.588 52.037 0.148 0.000 0.800 55 A CB 1.000 20.140 19.000 0.234 0.000 1.220 55 A HN 0.665 nan 8.150 nan 0.000 0.472 56 I N 1.317 121.924 120.570 0.063 0.000 2.466 56 I HA 0.364 4.534 4.170 0.000 0.000 0.289 56 I C -0.205 175.982 176.117 0.115 0.000 1.026 56 I CA -0.511 60.807 61.300 0.031 0.000 1.078 56 I CB 2.234 40.175 38.000 -0.100 0.000 1.249 56 I HN 0.705 nan 8.210 nan 0.000 0.429 57 K N 6.851 127.304 120.400 0.087 0.000 2.316 57 K HA 0.422 4.742 4.320 0.000 0.000 0.267 57 K C -0.866 175.777 176.600 0.072 0.000 1.025 57 K CA -0.630 55.699 56.287 0.070 0.000 0.896 57 K CB 0.919 33.397 32.500 -0.038 0.000 1.124 57 K HN 0.484 nan 8.250 nan 0.000 0.451 58 K N 4.885 125.339 120.400 0.091 0.000 2.227 58 K HA 0.307 4.627 4.320 0.000 0.000 0.280 58 K C -0.523 176.176 176.600 0.165 0.000 1.041 58 K CA -0.193 56.102 56.287 0.014 0.000 0.905 58 K CB 1.295 33.709 32.500 -0.143 0.000 1.068 58 K HN 0.492 nan 8.250 nan 0.000 0.470 59 M N 1.905 121.628 119.600 0.206 0.000 2.142 59 M HA 0.235 4.715 4.480 0.000 0.000 0.299 59 M C -0.766 175.744 176.300 0.350 0.000 0.960 59 M CA -0.478 54.981 55.300 0.265 0.000 0.920 59 M CB 2.096 34.820 32.600 0.207 0.000 1.541 59 M HN 0.431 nan 8.290 nan 0.000 0.429 60 S N 1.504 117.402 115.700 0.331 0.000 2.672 60 S HA 0.532 5.002 4.470 0.000 0.000 0.276 60 S C -0.358 174.545 174.600 0.505 0.000 1.207 60 S CA -0.466 57.972 58.200 0.395 0.000 1.002 60 S CB 0.603 63.938 63.200 0.224 0.000 0.998 60 S HN 0.779 nan 8.310 nan 0.000 0.542 61 Y N -1.513 118.941 120.300 0.257 0.000 2.830 61 Y HA 0.421 4.971 4.550 0.000 0.000 0.248 61 Y C 0.211 176.217 175.900 0.176 0.000 1.119 61 Y CA -0.883 57.364 58.100 0.245 0.000 1.164 61 Y CB -0.756 37.927 38.460 0.373 0.000 1.237 61 Y HN 0.518 nan 8.280 nan 0.000 0.598 62 S N 0.058 115.692 115.700 -0.109 0.000 2.624 62 S HA 0.654 5.125 4.470 0.000 0.000 0.263 62 S C 1.342 175.870 174.600 -0.121 0.000 1.287 62 S CA 0.190 58.230 58.200 -0.266 0.000 0.990 62 S CB 0.977 64.046 63.200 -0.218 0.000 0.950 62 S HN 1.231 nan 8.310 nan 0.000 0.561 63 G N 1.583 110.285 108.800 -0.164 0.000 2.699 63 G HA2 -0.427 3.533 3.960 0.000 0.000 0.351 63 G HA3 -0.427 3.533 3.960 0.000 0.000 0.351 63 G C 0.190 175.078 174.900 -0.020 0.000 1.191 63 G CA 1.101 46.153 45.100 -0.080 0.000 0.953 63 G HN 1.223 nan 8.290 nan 0.000 0.557 64 K N 2.353 122.759 120.400 0.009 0.000 2.166 64 K HA 0.222 4.542 4.320 0.000 0.000 0.258 64 K C 0.664 177.303 176.600 0.065 0.000 1.207 64 K CA 1.559 57.867 56.287 0.035 0.000 1.227 64 K CB -1.067 31.456 32.500 0.037 0.000 0.872 64 K HN 0.611 nan 8.250 nan 0.000 0.426 65 Q N 1.624 121.463 119.800 0.066 0.000 2.470 65 Q HA -0.280 4.060 4.340 0.000 0.000 0.290 65 Q C 0.669 176.755 176.000 0.142 0.000 1.353 65 Q CA 0.691 56.549 55.803 0.092 0.000 0.787 65 Q CB -1.766 27.027 28.738 0.092 0.000 1.158 65 Q HN 0.781 nan 8.270 nan 0.000 0.426 66 S N 0.136 115.919 115.700 0.138 0.000 2.399 66 S HA -0.286 4.184 4.470 0.000 0.000 0.235 66 S C 1.231 176.028 174.600 0.328 0.000 1.063 66 S CA 2.299 60.635 58.200 0.226 0.000 1.070 66 S CB 0.054 63.337 63.200 0.137 0.000 0.904 66 S HN 0.617 nan 8.310 nan 0.000 0.456 67 N N 0.369 119.206 118.700 0.227 0.000 2.250 67 N HA 0.045 4.785 4.740 0.000 0.000 0.181 67 N C 1.681 177.329 175.510 0.230 0.000 1.017 67 N CA 1.219 54.411 53.050 0.237 0.000 0.866 67 N CB -0.267 38.314 38.487 0.156 0.000 0.985 67 N HN 0.415 nan 8.380 nan 0.000 0.429 68 E N 0.706 121.013 120.200 0.178 0.000 2.072 68 E HA -0.040 4.310 4.350 0.000 0.000 0.191 68 E C 1.657 178.352 176.600 0.159 0.000 0.985 68 E CA 1.045 57.530 56.400 0.143 0.000 0.801 68 E CB 0.003 29.770 29.700 0.112 0.000 0.750 68 E HN 0.306 nan 8.360 nan 0.000 0.452 69 K N 0.016 120.541 120.400 0.208 0.000 2.009 69 K HA -0.162 4.158 4.320 0.000 0.000 0.210 69 K C 2.045 178.773 176.600 0.214 0.000 1.049 69 K CA 1.416 57.840 56.287 0.228 0.000 0.929 69 K CB -0.459 32.231 32.500 0.316 0.000 0.714 69 K HN 0.276 nan 8.250 nan 0.000 0.440 70 W N 2.395 123.739 121.300 0.074 0.000 2.338 70 W HA -0.300 4.360 4.660 0.000 0.000 0.304 70 W C 1.937 178.431 176.519 -0.041 0.000 1.212 70 W CA 1.756 59.037 57.345 -0.108 0.000 1.264 70 W CB -0.119 29.261 29.460 -0.133 0.000 1.142 70 W HN 0.207 nan 8.180 nan 0.000 0.512 71 Q N 1.027 120.871 119.800 0.072 0.000 2.061 71 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 71 Q C 1.693 177.620 176.000 -0.121 0.000 0.984 71 Q CA 2.574 58.362 55.803 -0.025 0.000 0.846 71 Q CB -0.727 28.053 28.738 0.071 0.000 0.902 71 Q HN 0.164 nan 8.270 nan 0.000 0.421 72 D N -0.615 119.745 120.400 -0.067 0.000 2.144 72 D HA -0.113 4.527 4.640 0.000 0.000 0.200 72 D C 1.834 178.040 176.300 -0.156 0.000 0.978 72 D CA 0.950 54.903 54.000 -0.078 0.000 0.833 72 D CB -0.171 40.623 40.800 -0.011 0.000 0.961 72 D HN 0.337 nan 8.370 nan 0.000 0.470 73 I N 0.740 121.178 120.570 -0.220 0.000 2.163 73 I HA -0.253 3.917 4.170 0.000 0.000 0.243 73 I C 2.056 177.941 176.117 -0.386 0.000 1.085 73 I CA 0.656 61.781 61.300 -0.291 0.000 1.347 73 I CB -0.151 37.614 38.000 -0.392 0.000 1.044 73 I HN -0.005 nan 8.210 nan 0.000 0.408 74 I N 0.846 121.097 120.570 -0.532 0.000 2.226 74 I HA -0.283 3.887 4.170 0.000 0.000 0.245 74 I C 2.478 178.437 176.117 -0.263 0.000 1.100 74 I CA 1.562 62.601 61.300 -0.434 0.000 1.374 74 I CB -1.353 36.395 38.000 -0.420 0.000 1.057 74 I HN 0.274 nan 8.210 nan 0.000 0.413 75 K N 0.724 121.005 120.400 -0.198 0.000 2.097 75 K HA -0.236 4.084 4.320 0.000 0.000 0.206 75 K C 2.110 178.646 176.600 -0.108 0.000 1.049 75 K CA 1.657 57.874 56.287 -0.117 0.000 0.933 75 K CB 0.051 32.502 32.500 -0.083 0.000 0.717 75 K HN 0.321 nan 8.250 nan 0.000 0.442 76 E N -0.203 119.901 120.200 -0.159 0.000 2.072 76 E HA -0.121 4.229 4.350 0.000 0.000 0.190 76 E C 1.839 178.307 176.600 -0.221 0.000 0.982 76 E CA 0.842 57.143 56.400 -0.164 0.000 0.803 76 E CB 0.208 29.797 29.700 -0.185 0.000 0.755 76 E HN 0.072 nan 8.360 nan 0.000 0.453 77 V N 1.225 120.958 119.914 -0.302 0.000 2.295 77 V HA -0.272 3.848 4.120 0.000 0.000 0.246 77 V C 2.462 178.306 176.094 -0.415 0.000 1.049 77 V CA 2.105 64.141 62.300 -0.440 0.000 1.024 77 V CB -0.514 31.028 31.823 -0.468 0.000 0.648 77 V HN 0.266 nan 8.190 nan 0.000 0.447 78 R N -1.192 119.143 120.500 -0.275 0.000 2.091 78 R HA -0.190 4.150 4.340 0.000 0.000 0.238 78 R C 2.253 178.424 176.300 -0.215 0.000 1.136 78 R CA 2.110 58.079 56.100 -0.219 0.000 0.959 78 R CB -0.532 29.680 30.300 -0.147 0.000 0.856 78 R HN 0.534 nan 8.270 nan 0.000 0.437 79 F N 1.449 121.225 119.950 -0.289 0.000 2.102 79 F HA -0.189 4.338 4.527 0.000 0.000 0.298 79 F C 2.009 177.569 175.800 -0.399 0.000 1.105 79 F CA 1.415 59.243 58.000 -0.286 0.000 1.239 79 F CB -0.122 38.736 39.000 -0.236 0.000 0.991 79 F HN -0.074 nan 8.300 nan 0.000 0.474 80 L N -0.099 120.971 121.223 -0.254 0.000 2.079 80 L HA -0.280 4.060 4.340 0.000 0.000 0.210 80 L C 2.456 179.021 176.870 -0.509 0.000 1.081 80 L CA 1.482 56.018 54.840 -0.506 0.000 0.752 80 L CB -0.906 40.612 42.059 -0.901 0.000 0.896 80 L HN 0.264 nan 8.230 nan 0.000 0.433 81 Q N 0.155 119.660 119.800 -0.492 0.000 2.234 81 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 81 Q C 1.957 177.847 176.000 -0.183 0.000 0.980 81 Q CA 1.335 57.013 55.803 -0.208 0.000 0.869 81 Q CB -0.024 28.606 28.738 -0.179 0.000 0.912 81 Q HN 0.552 nan 8.270 nan 0.000 0.436 82 K N 0.149 120.370 120.400 -0.299 0.000 2.365 82 K HA 0.076 4.396 4.320 0.000 0.000 0.197 82 K C 0.305 176.757 176.600 -0.246 0.000 1.042 82 K CA 0.140 56.248 56.287 -0.299 0.000 0.987 82 K CB 0.162 32.405 32.500 -0.428 0.000 0.779 82 K HN 0.143 nan 8.250 nan 0.000 0.484 83 L N 2.056 123.139 121.223 -0.234 0.000 2.360 83 L HA 0.170 4.510 4.340 0.000 0.000 0.276 83 L C 0.317 177.151 176.870 -0.060 0.000 1.121 83 L CA 0.033 54.810 54.840 -0.105 0.000 0.845 83 L CB 0.369 42.316 42.059 -0.186 0.000 1.143 83 L HN 0.021 nan 8.230 nan 0.000 0.452 84 R N 2.282 122.754 120.500 -0.045 0.000 2.687 84 R HA 0.309 4.649 4.340 0.000 0.000 0.264 84 R C -1.282 174.816 176.300 -0.337 0.000 1.715 84 R CA -0.676 55.352 56.100 -0.120 0.000 1.633 84 R CB 0.853 31.128 30.300 -0.040 0.000 1.353 84 R HN 0.610 nan 8.270 nan 0.000 0.653 85 H N -0.293 118.445 119.070 -0.554 0.000 2.974 85 H HA 0.293 4.849 4.556 0.000 0.000 0.366 85 H C -2.118 173.019 175.328 -0.318 0.000 1.155 85 H CA -1.662 53.993 56.048 -0.655 0.000 1.186 85 H CB 2.348 31.263 29.762 -1.412 0.000 1.799 85 H HN -0.009 nan 8.280 nan 0.000 0.541 86 P HA -0.047 nan 4.420 nan 0.000 0.222 86 P C -0.220 177.044 177.300 -0.060 0.000 1.147 86 P CA 1.157 64.087 63.100 -0.283 0.000 0.790 86 P CB 0.220 31.721 31.700 -0.332 0.000 0.780 87 N N -0.954 117.866 118.700 0.200 0.000 2.327 87 N HA 0.070 4.810 4.740 0.000 0.000 0.231 87 N C -0.300 175.327 175.510 0.195 0.000 1.130 87 N CA 0.007 53.180 53.050 0.206 0.000 0.845 87 N CB 0.034 38.652 38.487 0.218 0.000 1.073 87 N HN 0.188 nan 8.380 nan 0.000 0.496 88 T N -2.805 111.854 114.554 0.176 0.000 2.907 88 T HA 0.416 4.766 4.350 0.000 0.000 0.292 88 T C -0.138 174.672 174.700 0.184 0.000 1.043 88 T CA -0.879 61.370 62.100 0.249 0.000 1.003 88 T CB 1.743 70.745 68.868 0.224 0.000 1.084 88 T HN -0.011 nan 8.240 nan 0.000 0.483 89 I N 1.810 122.540 120.570 0.267 0.000 2.648 89 I HA 0.120 4.290 4.170 0.000 0.000 0.284 89 I C 0.666 176.868 176.117 0.141 0.000 1.153 89 I CA -0.386 61.025 61.300 0.184 0.000 1.426 89 I CB 0.842 38.971 38.000 0.215 0.000 1.381 89 I HN 0.780 nan 8.210 nan 0.000 0.571 90 Q N 6.745 126.607 119.800 0.103 0.000 2.293 90 Q HA 0.019 4.359 4.340 0.000 0.000 0.263 90 Q C -1.514 174.576 176.000 0.149 0.000 1.002 90 Q CA -0.380 55.480 55.803 0.093 0.000 0.910 90 Q CB 0.695 29.467 28.738 0.056 0.000 1.185 90 Q HN 0.634 nan 8.270 nan 0.000 0.401 91 Y N 4.454 124.757 120.300 0.006 0.000 2.336 91 Y HA 0.209 4.759 4.550 0.000 0.000 0.335 91 Y C -0.059 175.861 175.900 0.034 0.000 1.046 91 Y CA -0.124 57.982 58.100 0.009 0.000 1.198 91 Y CB 0.820 39.255 38.460 -0.041 0.000 1.182 91 Y HN 0.678 nan 8.280 nan 0.000 0.502 92 R N 3.910 124.181 120.500 -0.381 0.000 2.432 92 R HA 0.397 4.737 4.340 0.000 0.000 0.260 92 R C 0.120 176.193 176.300 -0.378 0.000 0.935 92 R CA 0.280 56.213 56.100 -0.279 0.000 1.080 92 R CB 0.377 30.662 30.300 -0.024 0.000 1.155 92 R HN 0.974 nan 8.270 nan 0.000 0.531 93 G N 0.744 108.864 108.800 -1.134 0.000 2.479 93 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 93 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 93 G C -0.695 174.023 174.900 -0.303 0.000 1.295 93 G CA -0.729 43.981 45.100 -0.649 0.000 0.922 93 G HN 0.275 nan 8.290 nan 0.000 0.582 94 C N -1.278 117.845 119.300 -0.295 0.000 2.802 94 C HA 0.995 5.455 4.460 0.000 0.000 0.307 94 C C -0.665 174.206 174.990 -0.199 0.000 1.222 94 C CA -1.568 57.389 59.018 -0.103 0.000 1.580 94 C CB 0.857 28.503 27.740 -0.155 0.000 2.119 94 C HN 1.074 nan 8.230 nan 0.000 0.479 95 Y N 0.052 120.668 120.300 0.527 0.000 2.602 95 Y HA 0.842 5.392 4.550 0.000 0.000 0.342 95 Y C -0.256 175.900 175.900 0.426 0.000 1.029 95 Y CA -1.363 56.997 58.100 0.433 0.000 1.080 95 Y CB 1.434 39.996 38.460 0.171 0.000 1.284 95 Y HN 0.757 nan 8.280 nan 0.000 0.485 96 L N 2.541 123.957 121.223 0.322 0.000 2.470 96 L HA 0.650 4.990 4.340 0.000 0.000 0.268 96 L C -1.366 175.548 176.870 0.074 0.000 0.964 96 L CA -0.723 54.213 54.840 0.160 0.000 0.839 96 L CB 1.504 43.467 42.059 -0.159 0.000 1.276 96 L HN 0.640 nan 8.230 nan 0.000 0.403 97 R N 3.420 123.998 120.500 0.131 0.000 2.523 97 R HA 0.223 4.563 4.340 0.000 0.000 0.278 97 R C -0.982 175.401 176.300 0.138 0.000 1.150 97 R CA -0.774 55.367 56.100 0.068 0.000 0.987 97 R CB 1.801 32.093 30.300 -0.013 0.000 1.232 97 R HN 0.690 nan 8.270 nan 0.000 0.424 98 E N 3.227 123.441 120.200 0.024 0.000 2.291 98 E HA -0.224 4.126 4.350 0.000 0.000 0.181 98 E C -0.577 176.085 176.600 0.104 0.000 1.480 98 E CA 0.807 57.227 56.400 0.034 0.000 0.674 98 E CB -1.104 28.671 29.700 0.125 0.000 1.108 98 E HN 0.725 nan 8.360 nan 0.000 0.357 99 H N -2.702 116.354 119.070 -0.023 0.000 2.776 99 H HA -0.170 4.386 4.556 0.000 0.000 0.300 99 H C -0.450 174.953 175.328 0.124 0.000 1.161 99 H CA 1.499 57.349 56.048 -0.331 0.000 1.147 99 H CB -1.777 27.640 29.762 -0.576 0.000 1.366 99 H HN 0.305 nan 8.280 nan 0.000 0.397 100 T N -0.050 114.804 114.554 0.500 0.000 3.066 100 T HA 0.582 4.932 4.350 0.000 0.000 0.318 100 T C 0.211 175.322 174.700 0.685 0.000 0.979 100 T CA -0.016 62.420 62.100 0.559 0.000 1.025 100 T CB 1.654 70.785 68.868 0.439 0.000 1.002 100 T HN 0.523 nan 8.240 nan 0.000 0.453 101 A N 2.794 125.997 122.820 0.638 0.000 2.363 101 A HA 0.612 4.932 4.320 0.000 0.000 0.270 101 A C -0.989 176.993 177.584 0.663 0.000 1.121 101 A CA -0.469 51.967 52.037 0.665 0.000 0.800 101 A CB 0.228 19.555 19.000 0.545 0.000 1.052 101 A HN 0.791 nan 8.150 nan 0.000 0.493 102 W N 3.023 124.549 121.300 0.376 0.000 2.278 102 W HA 0.497 5.157 4.660 0.000 0.000 0.317 102 W C -0.630 176.069 176.519 0.299 0.000 1.030 102 W CA -0.587 56.940 57.345 0.304 0.000 1.334 102 W CB 0.819 30.471 29.460 0.320 0.000 1.215 102 W HN 0.393 nan 8.180 nan 0.000 0.405 103 L N 5.026 126.464 121.223 0.360 0.000 2.262 103 L HA 0.458 4.798 4.340 0.000 0.000 0.288 103 L C 0.032 177.043 176.870 0.235 0.000 1.035 103 L CA -1.031 53.988 54.840 0.298 0.000 0.820 103 L CB 0.311 42.494 42.059 0.206 0.000 1.204 103 L HN -0.052 nan 8.230 nan 0.000 0.424 104 V N 4.732 124.777 119.914 0.219 0.000 2.607 104 V HA 0.483 4.603 4.120 0.000 0.000 0.289 104 V C 0.362 176.513 176.094 0.095 0.000 1.053 104 V CA -0.133 62.226 62.300 0.099 0.000 0.996 104 V CB 1.577 33.475 31.823 0.125 0.000 0.995 104 V HN 0.761 nan 8.190 nan 0.000 0.476 105 M N 2.681 122.334 119.600 0.089 0.000 2.618 105 M HA 0.451 4.931 4.480 0.000 0.000 0.281 105 M C -0.342 176.023 176.300 0.109 0.000 1.267 105 M CA -0.730 54.642 55.300 0.120 0.000 0.845 105 M CB 2.367 35.057 32.600 0.150 0.000 1.732 105 M HN 0.801 nan 8.290 nan 0.000 0.461 106 E N 0.618 120.884 120.200 0.111 0.000 2.422 106 E HA 0.062 4.412 4.350 0.000 0.000 0.260 106 E C -1.475 175.225 176.600 0.166 0.000 1.108 106 E CA -0.326 56.146 56.400 0.121 0.000 0.943 106 E CB 0.699 30.454 29.700 0.091 0.000 0.961 106 E HN 0.554 nan 8.360 nan 0.000 0.443 107 Y N 1.539 121.871 120.300 0.053 0.000 2.327 107 Y HA 0.298 4.848 4.550 0.000 0.000 0.336 107 Y C -1.107 174.844 175.900 0.084 0.000 1.035 107 Y CA -1.229 56.916 58.100 0.075 0.000 1.165 107 Y CB 0.888 39.399 38.460 0.085 0.000 1.181 107 Y HN 0.557 nan 8.280 nan 0.000 0.494 108 C N 8.710 127.670 119.300 -0.566 0.000 2.301 108 C HA 0.213 4.673 4.460 0.000 0.000 0.323 108 C C 1.169 175.638 174.990 -0.869 0.000 1.265 108 C CA -1.173 57.538 59.018 -0.511 0.000 1.503 108 C CB -0.164 27.445 27.740 -0.218 0.000 2.195 108 C HN 0.948 nan 8.230 nan 0.000 0.477 109 L N 1.781 122.566 121.223 -0.729 0.000 2.456 109 L HA 0.340 4.680 4.340 0.000 0.000 0.224 109 L C 0.740 177.480 176.870 -0.215 0.000 1.148 109 L CA 0.832 55.397 54.840 -0.458 0.000 0.825 109 L CB -1.888 40.122 42.059 -0.083 0.000 0.937 109 L HN 0.767 nan 8.230 nan 0.000 0.450 110 G N -1.144 107.541 108.800 -0.191 0.000 2.632 110 G HA2 0.509 4.469 3.960 0.000 0.000 0.292 110 G HA3 0.509 4.469 3.960 0.000 0.000 0.292 110 G C -1.244 173.598 174.900 -0.097 0.000 1.465 110 G CA -0.007 45.021 45.100 -0.120 0.000 0.824 110 G HN 0.361 nan 8.290 nan 0.000 0.509 111 S N -0.394 115.261 115.700 -0.075 0.000 2.713 111 S HA 0.688 5.158 4.470 0.000 0.000 0.283 111 S C 1.681 176.254 174.600 -0.045 0.000 1.161 111 S CA 0.451 58.613 58.200 -0.063 0.000 0.999 111 S CB 1.706 64.869 63.200 -0.061 0.000 1.039 111 S HN 1.877 nan 8.310 nan 0.000 0.548 112 A N 1.046 123.843 122.820 -0.037 0.000 1.972 112 A HA -0.013 4.307 4.320 0.000 0.000 0.219 112 A C 2.371 179.954 177.584 -0.001 0.000 1.169 112 A CA 1.909 53.938 52.037 -0.015 0.000 0.635 112 A CB -1.489 17.504 19.000 -0.012 0.000 0.810 112 A HN 0.952 nan 8.150 nan 0.000 0.446 113 S N -0.038 115.656 115.700 -0.010 0.000 2.368 113 S HA -0.191 4.279 4.470 0.000 0.000 0.225 113 S C 1.615 176.210 174.600 -0.009 0.000 1.030 113 S CA 1.685 59.887 58.200 0.003 0.000 0.999 113 S CB -0.523 62.674 63.200 -0.005 0.000 0.844 113 S HN 0.590 nan 8.310 nan 0.000 0.459 114 D N 1.362 121.743 120.400 -0.031 0.000 2.178 114 D HA -0.053 4.587 4.640 0.000 0.000 0.201 114 D C 1.985 178.252 176.300 -0.055 0.000 0.980 114 D CA 0.848 54.818 54.000 -0.051 0.000 0.842 114 D CB -0.360 40.397 40.800 -0.073 0.000 0.948 114 D HN 0.421 nan 8.370 nan 0.000 0.472 115 L N 0.281 121.489 121.223 -0.024 0.000 2.017 115 L HA -0.139 4.201 4.340 0.000 0.000 0.208 115 L C 2.606 179.504 176.870 0.046 0.000 1.073 115 L CA 0.777 55.625 54.840 0.015 0.000 0.745 115 L CB -0.510 41.589 42.059 0.066 0.000 0.894 115 L HN 0.030 nan 8.230 nan 0.000 0.432 116 L N -0.356 120.894 121.223 0.045 0.000 2.131 116 L HA -0.202 4.138 4.340 0.000 0.000 0.210 116 L C 2.471 179.352 176.870 0.019 0.000 1.092 116 L CA 1.277 56.149 54.840 0.053 0.000 0.759 116 L CB -0.485 41.598 42.059 0.041 0.000 0.903 116 L HN 0.321 nan 8.230 nan 0.000 0.435 117 E N -0.570 119.620 120.200 -0.016 0.000 2.112 117 E HA -0.132 4.218 4.350 0.000 0.000 0.190 117 E C 2.297 178.855 176.600 -0.071 0.000 0.979 117 E CA 0.835 57.215 56.400 -0.032 0.000 0.814 117 E CB 0.003 29.682 29.700 -0.034 0.000 0.762 117 E HN 0.231 nan 8.360 nan 0.000 0.460 118 V N 1.373 121.200 119.914 -0.146 0.000 2.307 118 V HA -0.221 3.899 4.120 0.000 0.000 0.245 118 V C 1.973 177.899 176.094 -0.281 0.000 1.045 118 V CA 1.726 63.867 62.300 -0.265 0.000 1.024 118 V CB -0.473 31.084 31.823 -0.443 0.000 0.651 118 V HN 0.359 nan 8.190 nan 0.000 0.449 119 H N -0.281 118.788 119.070 -0.001 0.000 2.535 119 H HA 0.111 4.667 4.556 0.000 0.000 0.273 119 H C 0.919 176.251 175.328 0.006 0.000 0.983 119 H CA 0.272 56.322 56.048 0.004 0.000 1.238 119 H CB 0.105 29.872 29.762 0.009 0.000 1.412 119 H HN 0.255 nan 8.280 nan 0.000 0.562 120 K N 0.772 121.219 120.400 0.080 0.000 3.071 120 K HA -0.185 4.135 4.320 0.000 0.000 0.265 120 K C -0.350 176.290 176.600 0.065 0.000 1.060 120 K CA 0.679 56.997 56.287 0.050 0.000 0.767 120 K CB -1.341 31.178 32.500 0.032 0.000 1.241 120 K HN 0.536 nan 8.250 nan 0.000 0.486 121 K N -0.987 119.469 120.400 0.094 0.000 2.578 121 K HA 0.391 4.711 4.320 0.000 0.000 0.287 121 K C -2.716 173.946 176.600 0.105 0.000 1.010 121 K CA -1.622 54.717 56.287 0.086 0.000 0.889 121 K CB 2.550 35.098 32.500 0.079 0.000 1.514 121 K HN -0.191 nan 8.250 nan 0.000 0.424 122 P HA 0.209 nan 4.420 nan 0.000 0.276 122 P C -0.490 176.901 177.300 0.152 0.000 1.261 122 P CA -0.461 62.736 63.100 0.162 0.000 0.800 122 P CB 0.655 32.520 31.700 0.274 0.000 1.066 123 L N 0.172 121.477 121.223 0.136 0.000 2.468 123 L HA 0.210 4.550 4.340 0.000 0.000 0.254 123 L C 1.331 178.293 176.870 0.155 0.000 1.171 123 L CA -0.635 54.260 54.840 0.092 0.000 0.809 123 L CB -0.222 41.864 42.059 0.044 0.000 1.155 123 L HN 0.367 nan 8.230 nan 0.000 0.473 124 Q N 0.314 120.171 119.800 0.096 0.000 2.394 124 Q HA -0.019 4.321 4.340 0.000 0.000 0.248 124 Q C 0.738 176.827 176.000 0.148 0.000 0.992 124 Q CA -0.098 55.788 55.803 0.138 0.000 0.888 124 Q CB 1.014 29.784 28.738 0.053 0.000 1.257 124 Q HN 0.526 nan 8.270 nan 0.000 0.462 125 E N 1.194 121.553 120.200 0.265 0.000 2.085 125 E HA -0.231 4.119 4.350 0.000 0.000 0.194 125 E C 1.666 178.247 176.600 -0.033 0.000 0.994 125 E CA 1.256 57.747 56.400 0.151 0.000 0.801 125 E CB 0.120 30.011 29.700 0.317 0.000 0.743 125 E HN 0.536 nan 8.360 nan 0.000 0.453 126 V N 0.906 120.814 119.914 -0.010 0.000 2.407 126 V HA -0.249 3.871 4.120 0.000 0.000 0.248 126 V C 1.670 177.690 176.094 -0.122 0.000 1.055 126 V CA 2.262 64.515 62.300 -0.079 0.000 1.049 126 V CB -0.266 31.531 31.823 -0.043 0.000 0.662 126 V HN 0.315 nan 8.190 nan 0.000 0.455 127 E N -0.120 120.032 120.200 -0.080 0.000 2.072 127 E HA -0.170 4.180 4.350 0.000 0.000 0.191 127 E C 2.141 178.668 176.600 -0.121 0.000 0.985 127 E CA 1.667 58.018 56.400 -0.081 0.000 0.801 127 E CB -0.203 29.472 29.700 -0.041 0.000 0.750 127 E HN 0.624 nan 8.360 nan 0.000 0.452 128 I N 1.299 121.777 120.570 -0.152 0.000 2.286 128 I HA -0.270 3.900 4.170 0.000 0.000 0.248 128 I C 2.532 178.486 176.117 -0.271 0.000 1.115 128 I CA 0.919 62.098 61.300 -0.201 0.000 1.392 128 I CB -0.280 37.503 38.000 -0.361 0.000 1.065 128 I HN 0.091 nan 8.210 nan 0.000 0.418 129 A N 0.667 123.219 122.820 -0.445 0.000 1.898 129 A HA -0.101 4.220 4.320 0.000 0.000 0.216 129 A C 2.543 179.840 177.584 -0.479 0.000 1.181 129 A CA 1.677 53.174 52.037 -0.900 0.000 0.620 129 A CB -0.742 17.596 19.000 -1.102 0.000 0.819 129 A HN 0.413 nan 8.150 nan 0.000 0.442 130 A N -0.623 122.034 122.820 -0.272 0.000 1.898 130 A HA 0.036 4.356 4.320 0.000 0.000 0.216 130 A C 2.225 179.752 177.584 -0.094 0.000 1.181 130 A CA 1.721 53.678 52.037 -0.135 0.000 0.620 130 A CB -0.835 18.105 19.000 -0.100 0.000 0.819 130 A HN 0.350 nan 8.150 nan 0.000 0.442 131 V N -0.410 119.442 119.914 -0.103 0.000 2.307 131 V HA -0.202 3.918 4.120 0.000 0.000 0.245 131 V C 2.750 178.816 176.094 -0.047 0.000 1.045 131 V CA 2.448 64.710 62.300 -0.064 0.000 1.024 131 V CB -1.152 30.639 31.823 -0.053 0.000 0.651 131 V HN 0.592 nan 8.190 nan 0.000 0.449 132 T N -1.304 113.204 114.554 -0.077 0.000 2.746 132 T HA -0.235 4.115 4.350 0.000 0.000 0.267 132 T C 1.947 176.649 174.700 0.003 0.000 1.039 132 T CA 1.845 63.923 62.100 -0.036 0.000 1.142 132 T CB -0.392 68.425 68.868 -0.085 0.000 0.866 132 T HN 0.517 nan 8.240 nan 0.000 0.444 133 H N 1.062 120.013 119.070 -0.198 0.000 2.352 133 H HA 0.004 4.560 4.556 0.000 0.000 0.299 133 H C 2.368 177.666 175.328 -0.049 0.000 1.097 133 H CA 1.618 57.580 56.048 -0.143 0.000 1.311 133 H CB -0.835 28.807 29.762 -0.200 0.000 1.377 133 H HN 0.379 nan 8.280 nan 0.000 0.504 134 G N -0.360 108.435 108.800 -0.007 0.000 2.394 134 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 134 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 134 G C 1.985 176.895 174.900 0.017 0.000 1.176 134 G CA 1.065 46.141 45.100 -0.041 0.000 0.786 134 G HN 0.587 nan 8.290 nan 0.000 0.533 135 A N 0.445 123.278 122.820 0.022 0.000 1.902 135 A HA 0.029 4.349 4.320 0.000 0.000 0.217 135 A C 2.349 179.962 177.584 0.048 0.000 1.181 135 A CA 1.722 53.771 52.037 0.021 0.000 0.623 135 A CB -0.457 18.545 19.000 0.003 0.000 0.818 135 A HN 0.424 nan 8.150 nan 0.000 0.443 136 L N 0.006 121.289 121.223 0.100 0.000 2.017 136 L HA -0.212 4.128 4.340 0.000 0.000 0.208 136 L C 2.487 179.420 176.870 0.104 0.000 1.073 136 L CA 2.436 57.365 54.840 0.148 0.000 0.745 136 L CB -0.902 41.306 42.059 0.249 0.000 0.894 136 L HN 0.527 nan 8.230 nan 0.000 0.432 137 Q N -0.758 119.102 119.800 0.100 0.000 2.135 137 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 137 Q C 2.068 178.026 176.000 -0.070 0.000 0.981 137 Q CA 1.351 57.193 55.803 0.066 0.000 0.856 137 Q CB -0.584 28.208 28.738 0.090 0.000 0.902 137 Q HN 0.714 nan 8.270 nan 0.000 0.425 138 G N 0.775 109.546 108.800 -0.050 0.000 2.408 138 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 138 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 138 G C 1.383 176.257 174.900 -0.043 0.000 1.150 138 G CA 0.358 45.401 45.100 -0.095 0.000 0.776 138 G HN 0.168 nan 8.290 nan 0.000 0.542 139 L N 0.525 121.703 121.223 -0.074 0.000 2.109 139 L HA 0.022 4.362 4.340 0.000 0.000 0.207 139 L C 3.370 179.943 176.870 -0.495 0.000 1.086 139 L CA 0.832 55.505 54.840 -0.278 0.000 0.760 139 L CB -0.314 41.648 42.059 -0.161 0.000 0.910 139 L HN 0.302 nan 8.230 nan 0.000 0.437 140 A N -0.501 122.223 122.820 -0.160 0.000 1.902 140 A HA -0.284 4.036 4.320 0.000 0.000 0.217 140 A C 2.177 179.733 177.584 -0.047 0.000 1.181 140 A CA 1.543 53.559 52.037 -0.035 0.000 0.623 140 A CB -0.845 18.187 19.000 0.054 0.000 0.818 140 A HN 0.466 nan 8.150 nan 0.000 0.443 141 Y N 0.740 120.918 120.300 -0.204 0.000 2.070 141 Y HA -0.227 4.323 4.550 0.000 0.000 0.280 141 Y C 1.978 177.885 175.900 0.012 0.000 1.148 141 Y CA 2.048 60.056 58.100 -0.152 0.000 1.125 141 Y CB -0.565 37.591 38.460 -0.506 0.000 0.975 141 Y HN 0.205 nan 8.280 nan 0.000 0.492 142 L N -0.478 120.675 121.223 -0.116 0.000 2.043 142 L HA -0.323 4.017 4.340 0.000 0.000 0.212 142 L C 2.460 179.326 176.870 -0.007 0.000 1.075 142 L CA 2.100 56.891 54.840 -0.082 0.000 0.752 142 L CB -0.902 41.225 42.059 0.113 0.000 0.891 142 L HN 0.430 nan 8.230 nan 0.000 0.432 143 H N -1.023 118.053 119.070 0.010 0.000 2.389 143 H HA -0.118 4.438 4.556 0.000 0.000 0.299 143 H C 2.539 177.816 175.328 -0.086 0.000 1.081 143 H CA 1.079 57.126 56.048 -0.001 0.000 1.345 143 H CB 0.051 29.832 29.762 0.030 0.000 1.393 143 H HN 0.417 nan 8.280 nan 0.000 0.520 144 S N 0.418 116.078 115.700 -0.066 0.000 2.469 144 S HA -0.173 4.297 4.470 0.000 0.000 0.238 144 S C 1.036 175.365 174.600 -0.452 0.000 0.998 144 S CA 1.197 59.249 58.200 -0.245 0.000 0.957 144 S CB -0.316 62.693 63.200 -0.318 0.000 0.764 144 S HN 0.552 nan 8.310 nan 0.000 0.514 145 H N 0.696 119.663 119.070 -0.171 0.000 2.505 145 H HA 0.413 4.969 4.556 0.000 0.000 0.286 145 H C 0.517 175.780 175.328 -0.108 0.000 1.072 145 H CA -0.070 55.867 56.048 -0.184 0.000 1.141 145 H CB -0.074 29.493 29.762 -0.326 0.000 1.550 145 H HN 0.407 nan 8.280 nan 0.000 0.547 146 N N 0.131 118.832 118.700 0.002 0.000 2.782 146 N HA -0.179 4.561 4.740 0.000 0.000 0.251 146 N C -0.825 174.734 175.510 0.081 0.000 1.101 146 N CA 0.690 53.759 53.050 0.032 0.000 0.764 146 N CB -0.809 37.680 38.487 0.005 0.000 1.122 146 N HN 0.352 nan 8.380 nan 0.000 0.561 147 M N 0.067 119.748 119.600 0.134 0.000 2.573 147 M HA 0.562 5.042 4.480 0.000 0.000 0.309 147 M C 0.007 176.506 176.300 0.332 0.000 1.202 147 M CA -0.600 54.836 55.300 0.226 0.000 0.975 147 M CB 1.578 34.326 32.600 0.246 0.000 1.600 147 M HN -0.028 nan 8.290 nan 0.000 0.479 148 I N -0.142 120.629 120.570 0.335 0.000 2.569 148 I HA 0.194 4.364 4.170 0.000 0.000 0.290 148 I C 0.663 176.956 176.117 0.293 0.000 1.088 148 I CA -0.662 60.849 61.300 0.352 0.000 1.047 148 I CB 1.983 40.144 38.000 0.267 0.000 1.237 148 I HN 0.781 nan 8.210 nan 0.000 0.421 149 H N 6.470 125.675 119.070 0.225 0.000 2.276 149 H HA 0.041 4.597 4.556 0.000 0.000 0.301 149 H C 0.842 176.166 175.328 -0.008 0.000 1.073 149 H CA 2.122 58.218 56.048 0.080 0.000 1.311 149 H CB 0.474 30.254 29.762 0.031 0.000 1.379 149 H HN 0.605 nan 8.280 nan 0.000 0.494 150 R N -0.592 120.060 120.500 0.254 0.000 3.922 150 R HA -0.175 4.165 4.340 0.000 0.000 0.447 150 R C -0.509 175.855 176.300 0.105 0.000 1.035 150 R CA 1.099 57.275 56.100 0.127 0.000 1.289 150 R CB -1.654 28.680 30.300 0.057 0.000 1.906 150 R HN 0.339 nan 8.270 nan 0.000 0.540 151 D N 0.346 120.910 120.400 0.275 0.000 3.007 151 D HA 0.095 4.735 4.640 0.000 0.000 0.363 151 D C -0.626 175.590 176.300 -0.140 0.000 1.474 151 D CA -0.102 53.932 54.000 0.058 0.000 0.767 151 D CB 0.922 41.728 40.800 0.010 0.000 1.227 151 D HN 0.108 nan 8.370 nan 0.000 0.471 152 V N 1.265 121.040 119.914 -0.232 0.000 2.555 152 V HA 0.642 4.762 4.120 0.000 0.000 0.286 152 V C -0.445 175.444 176.094 -0.341 0.000 1.044 152 V CA 0.290 62.355 62.300 -0.392 0.000 1.026 152 V CB 0.580 32.203 31.823 -0.333 0.000 0.981 152 V HN 0.288 nan 8.190 nan 0.000 0.480 153 K N 4.187 124.330 120.400 -0.429 0.000 2.658 153 K HA 0.716 5.036 4.320 0.000 0.000 0.293 153 K C 0.375 176.805 176.600 -0.283 0.000 1.026 153 K CA -0.394 55.535 56.287 -0.596 0.000 0.871 153 K CB 1.116 32.707 32.500 -1.515 0.000 1.524 153 K HN 0.618 nan 8.250 nan 0.000 0.400 154 A N 0.731 123.488 122.820 -0.106 0.000 1.972 154 A HA -0.032 4.288 4.320 0.000 0.000 0.219 154 A C 1.970 179.497 177.584 -0.096 0.000 1.169 154 A CA 2.077 54.088 52.037 -0.043 0.000 0.635 154 A CB -1.322 17.710 19.000 0.054 0.000 0.810 154 A HN 0.861 nan 8.150 nan 0.000 0.446 155 G N -0.584 108.127 108.800 -0.148 0.000 2.470 155 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 155 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 155 G C 0.973 175.789 174.900 -0.141 0.000 1.121 155 G CA 0.876 45.899 45.100 -0.129 0.000 0.766 155 G HN 0.526 nan 8.290 nan 0.000 0.553 156 N N 0.013 118.598 118.700 -0.193 0.000 2.238 156 N HA 0.234 4.974 4.740 0.000 0.000 0.222 156 N C -0.291 175.117 175.510 -0.169 0.000 1.133 156 N CA -0.037 52.904 53.050 -0.182 0.000 0.854 156 N CB 0.819 39.174 38.487 -0.219 0.000 1.041 156 N HN 0.245 nan 8.380 nan 0.000 0.510 157 I N 1.807 122.298 120.570 -0.132 0.000 2.354 157 I HA 0.288 4.458 4.170 0.000 0.000 0.286 157 I C -0.323 175.752 176.117 -0.071 0.000 1.007 157 I CA -0.536 60.705 61.300 -0.098 0.000 1.167 157 I CB 1.251 39.202 38.000 -0.082 0.000 1.320 157 I HN -0.291 nan 8.210 nan 0.000 0.458 158 L N 6.097 127.285 121.223 -0.058 0.000 2.344 158 L HA 0.540 4.880 4.340 0.000 0.000 0.272 158 L C -0.648 176.189 176.870 -0.055 0.000 1.035 158 L CA -1.012 53.792 54.840 -0.060 0.000 0.807 158 L CB 1.315 43.340 42.059 -0.056 0.000 1.237 158 L HN 0.309 nan 8.230 nan 0.000 0.442 159 L N 1.890 123.070 121.223 -0.072 0.000 2.322 159 L HA 0.511 4.851 4.340 0.000 0.000 0.281 159 L C 0.032 176.851 176.870 -0.086 0.000 1.014 159 L CA -0.015 54.787 54.840 -0.063 0.000 0.815 159 L CB 1.524 43.551 42.059 -0.053 0.000 1.247 159 L HN 0.788 nan 8.230 nan 0.000 0.421 160 S N 1.712 117.375 115.700 -0.061 0.000 2.542 160 S HA 0.635 5.105 4.470 0.000 0.000 0.293 160 S C -0.450 174.136 174.600 -0.023 0.000 1.089 160 S CA -0.922 57.243 58.200 -0.059 0.000 0.961 160 S CB 2.299 65.476 63.200 -0.040 0.000 1.062 160 S HN 0.533 nan 8.310 nan 0.000 0.483 161 E N 1.969 122.170 120.200 0.001 0.000 2.392 161 E HA 0.195 4.545 4.350 0.000 0.000 0.259 161 E C -1.426 175.185 176.600 0.019 0.000 1.108 161 E CA -1.917 54.494 56.400 0.019 0.000 0.916 161 E CB 0.340 30.068 29.700 0.047 0.000 0.989 161 E HN 0.582 nan 8.360 nan 0.000 0.432 162 P HA 0.043 nan 4.420 nan 0.000 0.245 162 P C 0.007 177.307 177.300 -0.001 0.000 1.212 162 P CA 0.371 63.477 63.100 0.010 0.000 0.774 162 P CB 0.437 32.142 31.700 0.009 0.000 0.999 163 G N -0.100 108.695 108.800 -0.009 0.000 3.373 163 G HA2 0.288 4.248 3.960 0.000 0.000 0.235 163 G HA3 0.288 4.248 3.960 0.000 0.000 0.235 163 G C -1.133 173.750 174.900 -0.028 0.000 3.905 163 G CA -0.637 44.452 45.100 -0.018 0.000 0.462 163 G HN 0.098 nan 8.290 nan 0.000 0.298 164 L N 0.216 121.421 121.223 -0.029 0.000 2.388 164 L HA 0.794 5.134 4.340 0.000 0.000 0.264 164 L C -0.066 176.784 176.870 -0.032 0.000 0.998 164 L CA -1.515 53.304 54.840 -0.034 0.000 0.817 164 L CB 2.602 44.642 42.059 -0.031 0.000 1.338 164 L HN 0.032 nan 8.230 nan 0.000 0.414 165 V N 1.962 121.857 119.914 -0.032 0.000 2.398 165 V HA 0.489 4.609 4.120 0.000 0.000 0.286 165 V C -0.335 175.757 176.094 -0.003 0.000 1.026 165 V CA -0.659 61.626 62.300 -0.025 0.000 0.868 165 V CB 1.545 33.349 31.823 -0.032 0.000 0.982 165 V HN 0.664 nan 8.190 nan 0.000 0.443 166 K N 4.295 124.697 120.400 0.003 0.000 2.468 166 K HA 0.563 4.883 4.320 0.000 0.000 0.252 166 K C -1.443 175.180 176.600 0.038 0.000 0.932 166 K CA -0.936 55.375 56.287 0.040 0.000 0.794 166 K CB 2.373 34.902 32.500 0.049 0.000 1.241 166 K HN 0.314 nan 8.250 nan 0.000 0.428 167 L N 2.062 123.337 121.223 0.085 0.000 2.416 167 L HA 0.381 4.721 4.340 0.000 0.000 0.272 167 L C 0.639 177.542 176.870 0.054 0.000 1.161 167 L CA 0.883 55.745 54.840 0.037 0.000 0.845 167 L CB 0.858 43.004 42.059 0.145 0.000 1.119 167 L HN 0.860 nan 8.230 nan 0.000 0.464 168 G N 1.252 109.983 108.800 -0.115 0.000 3.015 168 G HA2 0.422 4.382 3.960 0.000 0.000 0.281 168 G HA3 0.422 4.382 3.960 0.000 0.000 0.281 168 G C -0.924 173.756 174.900 -0.367 0.000 1.386 168 G CA -0.482 44.541 45.100 -0.129 0.000 0.959 168 G HN 0.574 nan 8.290 nan 0.000 0.522 169 D N -1.401 118.845 120.400 -0.256 0.000 3.301 169 D HA -0.179 4.462 4.640 0.000 0.000 0.220 169 D C -0.143 175.810 176.300 -0.578 0.000 1.173 169 D CA 0.373 54.192 54.000 -0.302 0.000 0.974 169 D CB -0.875 39.801 40.800 -0.206 0.000 0.853 169 D HN 0.244 nan 8.370 nan 0.000 0.396 170 F N 0.270 120.010 119.950 -0.349 0.000 2.645 170 F HA 0.314 4.841 4.527 0.000 0.000 0.300 170 F C 2.370 177.834 175.800 -0.559 0.000 1.115 170 F CA 0.140 57.772 58.000 -0.613 0.000 1.355 170 F CB 0.474 39.099 39.000 -0.625 0.000 1.026 170 F HN 0.373 nan 8.300 nan 0.000 0.536 171 G N -0.615 108.005 108.800 -0.300 0.000 2.527 171 G HA2 -0.182 3.779 3.960 0.000 0.000 0.219 171 G HA3 -0.182 3.779 3.960 0.000 0.000 0.219 171 G C 1.411 176.184 174.900 -0.212 0.000 1.117 171 G CA 1.040 45.996 45.100 -0.241 0.000 0.759 171 G HN 0.353 nan 8.290 nan 0.000 0.556 172 S N -0.484 115.056 115.700 -0.267 0.000 2.666 172 S HA 0.582 5.052 4.470 0.000 0.000 0.239 172 S C 1.116 175.582 174.600 -0.224 0.000 1.031 172 S CA -0.042 58.044 58.200 -0.190 0.000 1.015 172 S CB 0.745 63.862 63.200 -0.137 0.000 0.981 172 S HN 0.622 nan 8.310 nan 0.000 0.547 173 A N 1.817 124.396 122.820 -0.402 0.000 2.429 173 A HA 0.543 4.863 4.320 0.000 0.000 0.242 173 A C 0.437 177.904 177.584 -0.195 0.000 1.088 173 A CA 0.044 51.818 52.037 -0.438 0.000 0.784 173 A CB 0.228 18.546 19.000 -1.137 0.000 1.038 173 A HN 0.261 nan 8.150 nan 0.000 0.501 174 S N -0.253 115.449 115.700 0.004 0.000 2.473 174 S HA 0.479 4.949 4.470 0.000 0.000 0.307 174 S C 0.873 175.624 174.600 0.252 0.000 1.094 174 S CA -0.483 57.781 58.200 0.108 0.000 1.070 174 S CB 0.414 63.673 63.200 0.098 0.000 1.019 174 S HN 0.663 nan 8.310 nan 0.000 0.480 175 I N 2.103 122.800 120.570 0.213 0.000 2.928 175 I HA 0.205 4.375 4.170 0.000 0.000 0.266 175 I C 0.607 176.771 176.117 0.077 0.000 1.234 175 I CA 0.488 61.889 61.300 0.167 0.000 1.483 175 I CB -0.253 37.800 38.000 0.087 0.000 1.097 175 I HN 0.417 nan 8.210 nan 0.000 0.455 176 M N 0.831 120.466 119.600 0.059 0.000 2.761 176 M HA 0.765 5.245 4.480 0.000 0.000 0.305 176 M C -0.924 175.380 176.300 0.007 0.000 1.235 176 M CA -0.602 54.709 55.300 0.018 0.000 0.850 176 M CB 2.684 35.278 32.600 -0.010 0.000 1.744 176 M HN 0.082 nan 8.290 nan 0.000 0.480 177 A N 1.435 124.244 122.820 -0.019 0.000 2.465 177 A HA 0.780 5.100 4.320 0.000 0.000 0.292 177 A C -2.929 174.621 177.584 -0.056 0.000 1.041 177 A CA -1.173 50.839 52.037 -0.043 0.000 0.718 177 A CB 0.667 19.660 19.000 -0.011 0.000 1.266 177 A HN 0.462 nan 8.150 nan 0.000 0.403 178 P HA 0.601 nan 4.420 nan 0.000 0.273 178 P C -0.088 177.075 177.300 -0.229 0.000 1.250 178 P CA -0.023 62.981 63.100 -0.160 0.000 0.793 178 P CB 1.015 32.628 31.700 -0.145 0.000 1.011 179 A N 0.979 123.519 122.820 -0.467 0.000 2.532 179 A HA 0.752 5.072 4.320 0.000 0.000 0.290 179 A C -0.871 176.225 177.584 -0.814 0.000 1.143 179 A CA -0.514 51.213 52.037 -0.516 0.000 0.728 179 A CB 1.191 19.935 19.000 -0.427 0.000 1.317 179 A HN 0.726 nan 8.150 nan 0.000 0.414 183 V N 4.499 124.230 119.914 -0.306 0.000 3.147 183 V HA 1.036 5.156 4.120 0.000 0.000 0.306 183 V C -0.327 175.601 176.094 -0.276 0.000 1.209 183 V CA 0.356 62.508 62.300 -0.246 0.000 1.023 183 V CB 1.696 33.481 31.823 -0.063 0.000 1.059 183 V HN 1.660 nan 8.190 nan 0.000 0.435 184 G N 2.638 111.321 108.800 -0.195 0.000 2.316 184 G HA2 0.224 4.184 3.960 0.000 0.000 0.349 184 G HA3 0.224 4.184 3.960 0.000 0.000 0.349 184 G C -0.654 174.180 174.900 -0.109 0.000 1.274 184 G CA -0.107 44.915 45.100 -0.129 0.000 1.018 184 G HN 1.195 nan 8.290 nan 0.000 0.486 185 T N 2.808 117.349 114.554 -0.022 0.000 2.791 185 T HA 0.574 4.924 4.350 0.000 0.000 0.288 185 T C -1.309 173.499 174.700 0.179 0.000 0.999 185 T CA -0.584 61.547 62.100 0.051 0.000 0.952 185 T CB 2.066 70.951 68.868 0.030 0.000 0.938 185 T HN 0.323 nan 8.240 nan 0.000 0.444 186 P HA -0.289 nan 4.420 nan 0.000 0.224 186 P C 0.976 178.330 177.300 0.091 0.000 1.130 186 P CA 1.848 64.925 63.100 -0.038 0.000 0.976 186 P CB -0.112 31.458 31.700 -0.217 0.000 0.781 187 Y N -3.335 117.069 120.300 0.173 0.000 2.384 187 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 187 Y C 2.310 178.126 175.900 -0.139 0.000 1.152 187 Y CA 0.191 58.218 58.100 -0.122 0.000 1.258 187 Y CB -0.561 37.549 38.460 -0.584 0.000 0.979 187 Y HN 0.180 nan 8.280 nan 0.000 0.549 188 W N -1.072 120.369 121.300 0.234 0.000 3.177 188 W HA 0.223 4.883 4.660 0.000 0.000 0.309 188 W C 0.117 176.783 176.519 0.245 0.000 1.224 188 W CA -0.244 57.227 57.345 0.211 0.000 1.718 188 W CB 0.077 29.610 29.460 0.123 0.000 1.078 188 W HN -0.018 nan 8.180 nan 0.000 0.618 189 M N 0.968 120.768 119.600 0.332 0.000 2.239 189 M HA 0.228 4.708 4.480 0.000 0.000 0.348 189 M C 0.696 176.971 176.300 -0.041 0.000 1.239 189 M CA 0.120 55.484 55.300 0.106 0.000 1.114 189 M CB 0.738 33.305 32.600 -0.055 0.000 1.641 189 M HN -0.234 nan 8.290 nan 0.000 0.453 190 A N 5.886 128.527 122.820 -0.298 0.000 2.407 190 A HA 0.354 4.674 4.320 0.000 0.000 0.248 190 A C -1.481 175.670 177.584 -0.723 0.000 1.082 190 A CA -1.352 50.109 52.037 -0.960 0.000 0.785 190 A CB -0.289 18.364 19.000 -0.578 0.000 1.020 190 A HN 0.673 nan 8.150 nan 0.000 0.489 191 P HA -0.190 nan 4.420 nan 0.000 0.216 191 P C 0.630 177.749 177.300 -0.303 0.000 1.150 191 P CA 1.563 64.368 63.100 -0.491 0.000 0.837 191 P CB 0.152 31.548 31.700 -0.507 0.000 0.786 192 E N -0.031 119.988 120.200 -0.302 0.000 2.118 192 E HA -0.114 4.236 4.350 0.000 0.000 0.195 192 E C 2.151 178.667 176.600 -0.140 0.000 0.992 192 E CA 0.949 57.257 56.400 -0.154 0.000 0.804 192 E CB -1.291 28.357 29.700 -0.087 0.000 0.741 192 E HN 0.079 nan 8.360 nan 0.000 0.458 193 V N 0.879 120.597 119.914 -0.326 0.000 2.407 193 V HA -0.229 3.891 4.120 0.000 0.000 0.248 193 V C 2.112 178.207 176.094 0.001 0.000 1.055 193 V CA 1.554 63.628 62.300 -0.375 0.000 1.049 193 V CB -0.419 31.069 31.823 -0.559 0.000 0.662 193 V HN 0.257 nan 8.190 nan 0.000 0.455 194 I N -0.848 119.733 120.570 0.019 0.000 2.233 194 I HA -0.171 3.999 4.170 0.000 0.000 0.243 194 I C 2.275 178.446 176.117 0.091 0.000 1.093 194 I CA 0.984 62.412 61.300 0.213 0.000 1.380 194 I CB -0.352 37.716 38.000 0.114 0.000 1.067 194 I HN 0.239 nan 8.210 nan 0.000 0.413 195 L N 0.971 122.197 121.223 0.005 0.000 2.083 195 L HA -0.125 4.215 4.340 0.000 0.000 0.209 195 L C 2.762 179.649 176.870 0.028 0.000 1.083 195 L CA 1.901 56.736 54.840 -0.009 0.000 0.752 195 L CB -1.528 40.508 42.059 -0.038 0.000 0.899 195 L HN 0.205 nan 8.230 nan 0.000 0.433 196 A N -1.395 121.473 122.820 0.081 0.000 1.948 196 A HA -0.223 4.097 4.320 0.000 0.000 0.220 196 A C 1.309 178.949 177.584 0.093 0.000 1.177 196 A CA 1.567 53.680 52.037 0.126 0.000 0.636 196 A CB -0.366 18.796 19.000 0.270 0.000 0.815 196 A HN 0.465 nan 8.150 nan 0.000 0.449 197 M N -2.019 117.631 119.600 0.084 0.000 2.297 197 M HA -0.241 4.239 4.480 0.000 0.000 0.200 197 M C 0.243 176.560 176.300 0.028 0.000 0.414 197 M CA 1.235 56.526 55.300 -0.015 0.000 0.449 197 M CB -2.729 29.842 32.600 -0.049 0.000 1.436 197 M HN 0.742 nan 8.290 nan 0.000 0.912 198 D N 0.737 121.221 120.400 0.140 0.000 3.067 198 D HA -0.213 4.427 4.640 0.000 0.000 0.216 198 D C -0.217 176.135 176.300 0.086 0.000 1.162 198 D CA 2.277 56.364 54.000 0.146 0.000 0.960 198 D CB -0.162 40.699 40.800 0.102 0.000 1.129 198 D HN 0.822 nan 8.370 nan 0.000 0.408 199 E N -1.263 118.979 120.200 0.070 0.000 2.850 199 E HA 0.538 4.888 4.350 0.000 0.000 0.368 199 E C -0.058 176.562 176.600 0.034 0.000 1.116 199 E CA 0.053 56.475 56.400 0.037 0.000 0.787 199 E CB 0.936 30.647 29.700 0.019 0.000 1.561 199 E HN 0.230 nan 8.360 nan 0.000 0.381 200 G N 1.084 109.909 108.800 0.042 0.000 2.368 200 G HA2 0.312 4.272 3.960 0.000 0.000 0.293 200 G HA3 0.312 4.272 3.960 0.000 0.000 0.293 200 G C -1.456 173.462 174.900 0.030 0.000 1.467 200 G CA -0.697 44.427 45.100 0.039 0.000 0.804 200 G HN 0.083 nan 8.290 nan 0.000 0.535 201 Q N -1.123 118.684 119.800 0.011 0.000 2.378 201 Q HA 0.783 5.123 4.340 0.000 0.000 0.276 201 Q C -1.278 174.746 176.000 0.040 0.000 1.083 201 Q CA -0.957 54.803 55.803 -0.072 0.000 0.856 201 Q CB 2.697 31.376 28.738 -0.098 0.000 1.383 201 Q HN 0.791 nan 8.270 nan 0.000 0.458 202 Y N -1.962 118.330 120.300 -0.014 0.000 2.641 202 Y HA 0.489 5.040 4.550 0.000 0.000 0.333 202 Y C -1.636 174.249 175.900 -0.025 0.000 1.174 202 Y CA -1.358 56.727 58.100 -0.025 0.000 1.057 202 Y CB 0.638 39.082 38.460 -0.028 0.000 1.322 202 Y HN 0.674 nan 8.280 nan 0.000 0.457 203 D N 0.127 120.627 120.400 0.166 0.000 2.658 203 D HA 0.440 5.081 4.640 0.000 0.000 0.243 203 D C 1.448 177.788 176.300 0.068 0.000 1.159 203 D CA -0.289 53.748 54.000 0.061 0.000 1.084 203 D CB 0.182 40.974 40.800 -0.013 0.000 1.227 203 D HN 0.880 nan 8.370 nan 0.000 0.636 204 G N -0.789 107.943 108.800 -0.114 0.000 2.479 204 G HA2 -0.283 3.678 3.960 0.000 0.000 0.220 204 G HA3 -0.283 3.678 3.960 0.000 0.000 0.220 204 G C 1.198 175.887 174.900 -0.352 0.000 1.115 204 G CA 0.714 45.555 45.100 -0.432 0.000 0.757 204 G HN 0.416 nan 8.290 nan 0.000 0.560 205 K N 0.164 120.482 120.400 -0.137 0.000 2.280 205 K HA -0.055 4.265 4.320 0.000 0.000 0.202 205 K C 2.653 179.290 176.600 0.063 0.000 1.047 205 K CA 1.121 57.393 56.287 -0.024 0.000 0.942 205 K CB -0.176 32.328 32.500 0.006 0.000 0.739 205 K HN 0.402 nan 8.250 nan 0.000 0.457 206 V N -0.762 119.185 119.914 0.055 0.000 2.568 206 V HA -0.234 3.886 4.120 0.000 0.000 0.253 206 V C 1.337 177.526 176.094 0.160 0.000 1.072 206 V CA 1.896 64.229 62.300 0.055 0.000 1.084 206 V CB -0.327 31.440 31.823 -0.093 0.000 0.676 206 V HN 0.125 nan 8.190 nan 0.000 0.469 207 D N 0.515 121.022 120.400 0.178 0.000 2.194 207 D HA -0.015 4.625 4.640 0.000 0.000 0.204 207 D C 2.265 178.695 176.300 0.216 0.000 0.964 207 D CA 1.386 55.524 54.000 0.230 0.000 0.846 207 D CB 0.064 41.086 40.800 0.370 0.000 0.962 207 D HN 0.474 nan 8.370 nan 0.000 0.490 208 V N 1.000 121.036 119.914 0.203 0.000 2.358 208 V HA -0.178 3.942 4.120 0.000 0.000 0.246 208 V C 2.164 178.333 176.094 0.126 0.000 1.047 208 V CA 1.156 63.542 62.300 0.143 0.000 1.035 208 V CB -0.392 31.487 31.823 0.093 0.000 0.658 208 V HN 0.392 nan 8.190 nan 0.000 0.452 209 W N 1.133 122.437 121.300 0.007 0.000 2.379 209 W HA -0.179 4.481 4.660 0.000 0.000 0.307 209 W C 2.463 179.008 176.519 0.044 0.000 1.200 209 W CA 1.972 59.317 57.345 -0.001 0.000 1.297 209 W CB -0.522 28.930 29.460 -0.014 0.000 1.140 209 W HN 0.322 nan 8.180 nan 0.000 0.507 210 S N 1.503 117.409 115.700 0.343 0.000 2.383 210 S HA -0.206 4.264 4.470 0.000 0.000 0.229 210 S C 1.954 176.655 174.600 0.169 0.000 1.030 210 S CA 1.333 59.709 58.200 0.294 0.000 1.002 210 S CB -0.788 62.569 63.200 0.261 0.000 0.829 210 S HN 0.300 nan 8.310 nan 0.000 0.467 211 L N 1.261 122.552 121.223 0.113 0.000 2.083 211 L HA -0.093 4.247 4.340 0.000 0.000 0.209 211 L C 2.434 179.350 176.870 0.075 0.000 1.083 211 L CA 1.621 56.526 54.840 0.108 0.000 0.752 211 L CB -1.238 40.906 42.059 0.141 0.000 0.899 211 L HN 0.456 nan 8.230 nan 0.000 0.433 212 G N 0.303 109.066 108.800 -0.062 0.000 2.421 212 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 212 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 212 G C 1.471 176.244 174.900 -0.212 0.000 1.171 212 G CA 0.567 45.555 45.100 -0.186 0.000 0.775 212 G HN 0.254 nan 8.290 nan 0.000 0.543 213 I N 1.608 122.024 120.570 -0.257 0.000 2.226 213 I HA -0.128 4.043 4.170 0.000 0.000 0.245 213 I C 2.900 179.015 176.117 -0.004 0.000 1.100 213 I CA 1.507 62.688 61.300 -0.199 0.000 1.374 213 I CB -1.564 36.334 38.000 -0.171 0.000 1.057 213 I HN 0.115 nan 8.210 nan 0.000 0.413 214 T N 0.336 114.998 114.554 0.181 0.000 2.746 214 T HA -0.185 4.166 4.350 0.000 0.000 0.267 214 T C 2.157 176.933 174.700 0.126 0.000 1.039 214 T CA 1.502 63.748 62.100 0.244 0.000 1.142 214 T CB -0.480 68.502 68.868 0.190 0.000 0.866 214 T HN 0.344 nan 8.240 nan 0.000 0.444 215 C N 0.893 120.254 119.300 0.101 0.000 2.413 215 C HA -0.012 4.448 4.460 0.000 0.000 0.276 215 C C 2.657 177.670 174.990 0.038 0.000 1.248 215 C CA 0.294 59.393 59.018 0.135 0.000 1.742 215 C CB -1.254 26.625 27.740 0.231 0.000 2.017 215 C HN 0.552 nan 8.230 nan 0.000 0.481 216 I N 0.486 121.005 120.570 -0.084 0.000 2.315 216 I HA -0.188 3.982 4.170 0.000 0.000 0.248 216 I C 2.666 178.741 176.117 -0.070 0.000 1.117 216 I CA 1.545 62.755 61.300 -0.150 0.000 1.404 216 I CB -0.648 37.236 38.000 -0.194 0.000 1.071 216 I HN 0.477 nan 8.210 nan 0.000 0.419 217 E N 1.526 121.713 120.200 -0.021 0.000 2.110 217 E HA -0.207 4.143 4.350 0.000 0.000 0.193 217 E C 2.277 178.900 176.600 0.037 0.000 0.988 217 E CA 1.087 57.498 56.400 0.018 0.000 0.804 217 E CB 0.035 29.827 29.700 0.155 0.000 0.745 217 E HN 0.503 nan 8.360 nan 0.000 0.458 218 L N -0.043 121.208 121.223 0.048 0.000 2.240 218 L HA 0.007 4.347 4.340 0.000 0.000 0.211 218 L C 2.443 179.341 176.870 0.046 0.000 1.106 218 L CA 0.754 55.620 54.840 0.043 0.000 0.793 218 L CB -0.162 41.914 42.059 0.027 0.000 0.927 218 L HN 0.156 nan 8.230 nan 0.000 0.446 219 A N -0.510 122.319 122.820 0.014 0.000 2.132 219 A HA -0.004 4.316 4.320 0.000 0.000 0.213 219 A C 1.672 179.396 177.584 0.233 0.000 1.154 219 A CA 0.661 52.722 52.037 0.041 0.000 0.753 219 A CB 0.037 18.830 19.000 -0.345 0.000 0.826 219 A HN 0.438 nan 8.150 nan 0.000 0.469 220 E N -1.815 118.444 120.200 0.099 0.000 2.676 220 E HA 0.207 4.557 4.350 0.000 0.000 0.225 220 E C 0.233 176.817 176.600 -0.028 0.000 0.944 220 E CA -0.221 56.220 56.400 0.068 0.000 1.156 220 E CB 0.528 30.243 29.700 0.025 0.000 1.117 220 E HN 0.460 nan 8.360 nan 0.000 0.523 221 R N -0.060 120.428 120.500 -0.020 0.000 3.769 221 R HA -0.128 4.212 4.340 0.000 0.000 0.443 221 R C 0.044 176.261 176.300 -0.138 0.000 0.647 221 R CA 1.419 57.484 56.100 -0.058 0.000 1.563 221 R CB -0.926 29.331 30.300 -0.070 0.000 2.174 221 R HN -0.056 nan 8.270 nan 0.000 0.403 222 K N 0.091 120.344 120.400 -0.244 0.000 2.508 222 K HA 0.433 4.753 4.320 0.000 0.000 0.260 222 K C -2.711 173.721 176.600 -0.281 0.000 0.949 222 K CA -2.007 54.057 56.287 -0.371 0.000 0.834 222 K CB 2.539 34.409 32.500 -1.050 0.000 1.365 222 K HN -0.187 nan 8.250 nan 0.000 0.437 223 P HA 0.212 nan 4.420 nan 0.000 0.277 223 P C -2.158 174.993 177.300 -0.248 0.000 1.240 223 P CA -1.328 61.530 63.100 -0.403 0.000 0.798 223 P CB 0.584 31.724 31.700 -0.933 0.000 0.979 224 P HA -0.140 nan 4.420 nan 0.000 0.217 224 P C 1.141 178.385 177.300 -0.094 0.000 1.162 224 P CA 1.765 64.811 63.100 -0.090 0.000 0.901 224 P CB -0.123 31.510 31.700 -0.111 0.000 0.793 225 L N -1.587 119.507 121.223 -0.214 0.000 2.653 225 L HA 0.136 4.476 4.340 0.000 0.000 0.232 225 L C 1.608 178.093 176.870 -0.642 0.000 1.169 225 L CA -0.229 54.445 54.840 -0.275 0.000 0.951 225 L CB -0.907 41.131 42.059 -0.034 0.000 1.181 225 L HN 0.012 nan 8.230 nan 0.000 0.460 226 F N 0.602 120.038 119.950 -0.857 0.000 2.373 226 F HA -0.176 4.351 4.527 0.000 0.000 0.300 226 F C 1.732 177.280 175.800 -0.419 0.000 1.080 226 F CA 0.986 58.413 58.000 -0.954 0.000 1.417 226 F CB -0.662 38.011 39.000 -0.545 0.000 1.070 226 F HN 0.304 nan 8.300 nan 0.000 0.546 227 N N 1.464 119.388 118.700 -1.294 0.000 2.313 227 N HA 0.094 4.834 4.740 0.000 0.000 0.207 227 N C -0.265 175.012 175.510 -0.388 0.000 1.141 227 N CA 0.288 52.768 53.050 -0.950 0.000 0.830 227 N CB -0.403 37.460 38.487 -1.039 0.000 1.008 227 N HN 0.657 nan 8.380 nan 0.000 0.481 228 M N -2.200 117.271 119.600 -0.215 0.000 2.593 228 M HA 0.512 4.992 4.480 0.000 0.000 0.290 228 M C -1.192 175.201 176.300 0.154 0.000 1.244 228 M CA -1.224 54.066 55.300 -0.017 0.000 0.857 228 M CB 1.634 34.245 32.600 0.018 0.000 1.738 228 M HN -0.073 nan 8.290 nan 0.000 0.461 229 N N 1.725 120.510 118.700 0.141 0.000 2.381 229 N HA 0.313 5.053 4.740 0.000 0.000 0.241 229 N C 0.882 176.503 175.510 0.186 0.000 1.279 229 N CA 0.353 53.501 53.050 0.162 0.000 0.896 229 N CB 0.497 39.042 38.487 0.096 0.000 1.118 229 N HN 0.886 nan 8.380 nan 0.000 0.438 230 A N 1.307 124.184 122.820 0.095 0.000 1.915 230 A HA -0.271 4.049 4.320 0.000 0.000 0.220 230 A C 2.151 179.770 177.584 0.060 0.000 1.198 230 A CA 2.075 54.097 52.037 -0.025 0.000 0.647 230 A CB -0.734 18.233 19.000 -0.055 0.000 0.825 230 A HN 0.743 nan 8.150 nan 0.000 0.456 231 M N 0.488 120.137 119.600 0.081 0.000 2.067 231 M HA -0.126 4.354 4.480 0.000 0.000 0.260 231 M C 2.500 178.874 176.300 0.124 0.000 1.069 231 M CA 2.181 57.536 55.300 0.092 0.000 1.117 231 M CB -1.668 30.967 32.600 0.059 0.000 1.334 231 M HN 0.671 nan 8.290 nan 0.000 0.407 232 S N 0.340 116.122 115.700 0.138 0.000 2.419 232 S HA -0.005 4.465 4.470 0.000 0.000 0.233 232 S C 2.073 176.860 174.600 0.311 0.000 1.016 232 S CA 1.009 59.321 58.200 0.186 0.000 0.974 232 S CB -0.732 62.587 63.200 0.198 0.000 0.786 232 S HN 0.438 nan 8.310 nan 0.000 0.492 233 A N 2.371 125.366 122.820 0.291 0.000 1.898 233 A HA 0.134 4.455 4.320 0.000 0.000 0.216 233 A C 2.248 179.978 177.584 0.243 0.000 1.181 233 A CA 1.273 53.505 52.037 0.324 0.000 0.620 233 A CB -0.860 18.377 19.000 0.395 0.000 0.819 233 A HN 0.509 nan 8.150 nan 0.000 0.442 234 L N -1.995 119.341 121.223 0.188 0.000 2.013 234 L HA -0.248 4.092 4.340 0.000 0.000 0.212 234 L C 2.620 179.550 176.870 0.100 0.000 1.073 234 L CA 2.115 57.048 54.840 0.155 0.000 0.753 234 L CB -0.791 41.384 42.059 0.194 0.000 0.890 234 L HN 0.608 nan 8.230 nan 0.000 0.432 235 Y N 0.035 120.333 120.300 -0.003 0.000 2.145 235 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 235 Y C 2.871 178.702 175.900 -0.115 0.000 1.145 235 Y CA 1.751 59.791 58.100 -0.100 0.000 1.148 235 Y CB -0.310 38.029 38.460 -0.202 0.000 0.981 235 Y HN 0.176 nan 8.280 nan 0.000 0.507 236 H N -0.187 118.888 119.070 0.009 0.000 2.387 236 H HA -0.132 4.424 4.556 0.000 0.000 0.299 236 H C 2.438 177.709 175.328 -0.095 0.000 1.090 236 H CA 1.957 57.968 56.048 -0.062 0.000 1.332 236 H CB -0.346 29.466 29.762 0.083 0.000 1.386 236 H HN 0.423 nan 8.280 nan 0.000 0.516 237 I N 0.704 121.322 120.570 0.079 0.000 2.163 237 I HA -0.272 3.898 4.170 0.000 0.000 0.243 237 I C 2.849 178.910 176.117 -0.094 0.000 1.085 237 I CA 1.130 62.458 61.300 0.046 0.000 1.347 237 I CB -0.303 37.733 38.000 0.061 0.000 1.044 237 I HN 0.159 nan 8.210 nan 0.000 0.408 238 A N -0.114 122.607 122.820 -0.166 0.000 1.858 238 A HA -0.231 4.089 4.320 0.000 0.000 0.216 238 A C 2.294 179.727 177.584 -0.252 0.000 1.190 238 A CA 1.526 53.433 52.037 -0.217 0.000 0.617 238 A CB -0.537 18.334 19.000 -0.215 0.000 0.827 238 A HN 0.422 nan 8.150 nan 0.000 0.443 239 Q N -0.028 119.525 119.800 -0.410 0.000 2.212 239 Q HA 0.022 4.362 4.340 0.000 0.000 0.199 239 Q C 0.220 176.124 176.000 -0.160 0.000 0.950 239 Q CA 0.480 56.063 55.803 -0.367 0.000 0.863 239 Q CB -0.110 28.184 28.738 -0.739 0.000 0.944 239 Q HN 0.762 nan 8.270 nan 0.000 0.465 240 N N 0.617 119.268 118.700 -0.082 0.000 2.478 240 N HA 0.118 4.858 4.740 0.000 0.000 0.275 240 N C -0.360 175.170 175.510 0.033 0.000 1.221 240 N CA -0.502 52.556 53.050 0.014 0.000 0.979 240 N CB 1.084 39.623 38.487 0.086 0.000 1.202 240 N HN 0.013 nan 8.380 nan 0.000 0.564 241 E N 0.423 120.648 120.200 0.041 0.000 2.438 241 E HA -0.026 4.325 4.350 0.000 0.000 0.261 241 E C -0.471 176.182 176.600 0.087 0.000 1.103 241 E CA -0.365 56.065 56.400 0.050 0.000 0.959 241 E CB 0.563 30.282 29.700 0.031 0.000 0.958 241 E HN 0.551 nan 8.360 nan 0.000 0.447 242 S N 3.819 119.590 115.700 0.118 0.000 2.584 242 S HA 0.384 4.854 4.470 0.000 0.000 0.273 242 S C -2.064 172.549 174.600 0.022 0.000 1.311 242 S CA -1.329 56.973 58.200 0.171 0.000 1.034 242 S CB 1.091 64.435 63.200 0.240 0.000 0.939 242 S HN 0.411 nan 8.310 nan 0.000 0.513 243 P HA 0.560 nan 4.420 nan 0.000 0.275 243 P C -0.785 176.424 177.300 -0.153 0.000 1.266 243 P CA -0.501 62.543 63.100 -0.094 0.000 0.793 243 P CB 0.703 32.338 31.700 -0.108 0.000 1.074 244 A N 0.233 122.968 122.820 -0.142 0.000 2.593 244 A HA 0.550 4.870 4.320 0.000 0.000 0.290 244 A C -0.672 176.808 177.584 -0.172 0.000 1.126 244 A CA -0.936 50.997 52.037 -0.173 0.000 0.695 244 A CB 0.510 19.434 19.000 -0.126 0.000 1.290 244 A HN 0.462 nan 8.150 nan 0.000 0.414 245 L N 1.395 122.480 121.223 -0.230 0.000 2.499 245 L HA 0.025 4.365 4.340 0.000 0.000 0.273 245 L C 1.988 178.840 176.870 -0.030 0.000 1.195 245 L CA 0.146 54.868 54.840 -0.196 0.000 0.882 245 L CB 0.714 42.565 42.059 -0.347 0.000 1.133 245 L HN 1.019 nan 8.230 nan 0.000 0.483 246 Q N 1.615 121.439 119.800 0.041 0.000 2.187 246 Q HA -0.028 4.312 4.340 0.000 0.000 0.199 246 Q C 0.858 176.917 176.000 0.098 0.000 0.957 246 Q CA 0.510 56.347 55.803 0.055 0.000 0.857 246 Q CB 0.140 28.907 28.738 0.048 0.000 0.929 246 Q HN 0.556 nan 8.270 nan 0.000 0.453 247 S N -0.245 115.575 115.700 0.200 0.000 2.525 247 S HA 0.464 4.934 4.470 0.000 0.000 0.278 247 S C 0.811 175.505 174.600 0.157 0.000 1.234 247 S CA -0.286 58.019 58.200 0.174 0.000 1.058 247 S CB 1.430 64.757 63.200 0.212 0.000 0.983 247 S HN 0.384 nan 8.310 nan 0.000 0.495 248 G N 2.662 111.508 108.800 0.077 0.000 2.813 248 G HA2 -0.063 3.898 3.960 0.000 0.000 0.209 248 G HA3 -0.063 3.898 3.960 0.000 0.000 0.209 248 G C 1.256 176.166 174.900 0.017 0.000 1.150 248 G CA 0.405 45.535 45.100 0.050 0.000 0.785 248 G HN 0.981 nan 8.290 nan 0.000 0.535 249 H N -1.084 117.878 119.070 -0.181 0.000 2.546 249 H HA -0.010 4.546 4.556 0.000 0.000 0.277 249 H C 0.093 175.282 175.328 -0.232 0.000 1.004 249 H CA -0.259 55.640 56.048 -0.249 0.000 1.231 249 H CB -0.287 29.259 29.762 -0.360 0.000 1.382 249 H HN 0.405 nan 8.280 nan 0.000 0.580 250 W N 2.911 123.961 121.300 -0.418 0.000 2.184 250 W HA 0.194 4.854 4.660 0.000 0.000 0.338 250 W C 0.882 177.347 176.519 -0.090 0.000 1.257 250 W CA -0.306 56.869 57.345 -0.283 0.000 1.243 250 W CB 0.683 30.042 29.460 -0.167 0.000 1.122 250 W HN 0.101 nan 8.180 nan 0.000 0.585 251 S N 1.108 116.969 115.700 0.268 0.000 2.569 251 S HA -0.116 4.354 4.470 0.000 0.000 0.274 251 S C 1.127 175.824 174.600 0.162 0.000 1.353 251 S CA -0.184 58.104 58.200 0.146 0.000 1.023 251 S CB 1.270 64.534 63.200 0.107 0.000 0.876 251 S HN 0.674 nan 8.310 nan 0.000 0.540 252 E N 1.461 121.728 120.200 0.111 0.000 2.150 252 E HA -0.170 4.180 4.350 0.000 0.000 0.193 252 E C 1.478 178.258 176.600 0.300 0.000 0.985 252 E CA 1.374 57.869 56.400 0.157 0.000 0.814 252 E CB -0.372 29.413 29.700 0.141 0.000 0.752 252 E HN 0.918 nan 8.360 nan 0.000 0.466 253 Y N -0.674 119.736 120.300 0.183 0.000 2.097 253 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 253 Y C 2.427 178.460 175.900 0.223 0.000 1.152 253 Y CA 0.956 59.234 58.100 0.296 0.000 1.136 253 Y CB -0.362 38.312 38.460 0.356 0.000 0.975 253 Y HN 0.100 nan 8.280 nan 0.000 0.498 254 F N 1.352 121.297 119.950 -0.007 0.000 2.075 254 F HA -0.211 4.316 4.527 0.000 0.000 0.297 254 F C 2.582 178.134 175.800 -0.414 0.000 1.113 254 F CA 1.697 59.252 58.000 -0.743 0.000 1.218 254 F CB -0.851 37.743 39.000 -0.676 0.000 0.984 254 F HN -0.112 nan 8.300 nan 0.000 0.472 255 R N 0.536 120.892 120.500 -0.240 0.000 2.091 255 R HA -0.235 4.105 4.340 0.000 0.000 0.238 255 R C 2.332 178.530 176.300 -0.169 0.000 1.136 255 R CA 1.883 57.808 56.100 -0.292 0.000 0.959 255 R CB -0.807 29.426 30.300 -0.112 0.000 0.856 255 R HN 0.410 nan 8.270 nan 0.000 0.437 256 N N -0.164 118.540 118.700 0.006 0.000 2.188 256 N HA -0.205 4.535 4.740 0.000 0.000 0.184 256 N C 1.730 177.245 175.510 0.008 0.000 1.018 256 N CA 1.230 54.324 53.050 0.074 0.000 0.858 256 N CB -0.155 38.472 38.487 0.235 0.000 0.989 256 N HN 0.239 nan 8.380 nan 0.000 0.426 257 F N 1.752 121.543 119.950 -0.266 0.000 2.095 257 F HA -0.168 4.359 4.527 0.000 0.000 0.298 257 F C 2.312 177.913 175.800 -0.333 0.000 1.104 257 F CA 1.184 58.865 58.000 -0.531 0.000 1.232 257 F CB -0.441 38.224 39.000 -0.560 0.000 0.987 257 F HN -0.181 nan 8.300 nan 0.000 0.475 258 V N 0.496 120.274 119.914 -0.226 0.000 2.295 258 V HA -0.314 3.806 4.120 0.000 0.000 0.246 258 V C 2.040 177.940 176.094 -0.323 0.000 1.049 258 V CA 2.278 64.391 62.300 -0.311 0.000 1.024 258 V CB -0.731 30.812 31.823 -0.466 0.000 0.648 258 V HN 0.299 nan 8.190 nan 0.000 0.447 259 D N -0.078 120.168 120.400 -0.257 0.000 2.178 259 D HA -0.108 4.532 4.640 0.000 0.000 0.201 259 D C 2.403 178.603 176.300 -0.166 0.000 0.980 259 D CA 1.485 55.372 54.000 -0.189 0.000 0.842 259 D CB -0.148 40.578 40.800 -0.123 0.000 0.948 259 D HN 0.401 nan 8.370 nan 0.000 0.472 260 S N -0.124 115.458 115.700 -0.197 0.000 2.368 260 S HA -0.114 4.356 4.470 0.000 0.000 0.224 260 S C 2.273 176.745 174.600 -0.213 0.000 1.029 260 S CA 0.605 58.702 58.200 -0.173 0.000 0.988 260 S CB -0.275 62.816 63.200 -0.181 0.000 0.838 260 S HN 0.383 nan 8.310 nan 0.000 0.462 261 C N 1.379 120.468 119.300 -0.353 0.000 2.422 261 C HA 0.101 4.561 4.460 0.000 0.000 0.279 261 C C 1.810 176.682 174.990 -0.197 0.000 1.305 261 C CA 0.385 59.228 59.018 -0.291 0.000 1.757 261 C CB -1.343 26.176 27.740 -0.368 0.000 1.962 261 C HN 0.493 nan 8.230 nan 0.000 0.499 262 L N 0.925 121.973 121.223 -0.291 0.000 2.737 262 L HA 0.106 4.446 4.340 0.000 0.000 0.236 262 L C 0.313 177.229 176.870 0.076 0.000 1.219 262 L CA 0.135 54.749 54.840 -0.376 0.000 1.021 262 L CB -0.622 41.051 42.059 -0.644 0.000 1.291 262 L HN 0.409 nan 8.230 nan 0.000 0.470 263 Q N 0.941 120.825 119.800 0.141 0.000 2.297 263 Q HA 0.057 4.397 4.340 0.000 0.000 0.267 263 Q C 0.753 176.926 176.000 0.289 0.000 1.006 263 Q CA 0.243 56.142 55.803 0.159 0.000 0.896 263 Q CB 1.406 30.189 28.738 0.075 0.000 1.186 263 Q HN 0.284 nan 8.270 nan 0.000 0.392 264 K N 1.735 122.271 120.400 0.227 0.000 2.288 264 K HA 0.081 4.401 4.320 0.000 0.000 0.201 264 K C 0.455 177.038 176.600 -0.029 0.000 1.048 264 K CA 0.599 56.924 56.287 0.063 0.000 0.956 264 K CB 0.289 32.793 32.500 0.007 0.000 0.746 264 K HN 0.498 nan 8.250 nan 0.000 0.461 265 I N 2.302 122.881 120.570 0.014 0.000 2.301 265 I HA 0.058 4.228 4.170 0.000 0.000 0.292 265 I C -1.821 174.301 176.117 0.008 0.000 1.046 265 I CA -2.229 59.068 61.300 -0.005 0.000 1.282 265 I CB 1.278 39.279 38.000 0.001 0.000 1.409 265 I HN -0.171 nan 8.210 nan 0.000 0.484 266 P HA -0.263 nan 4.420 nan 0.000 0.217 266 P C 1.155 178.462 177.300 0.013 0.000 1.158 266 P CA 1.471 64.575 63.100 0.007 0.000 0.887 266 P CB 0.153 31.854 31.700 0.001 0.000 0.792 267 Q N -0.928 118.876 119.800 0.007 0.000 2.234 267 Q HA -0.143 4.198 4.340 0.000 0.000 0.206 267 Q C 1.576 177.582 176.000 0.010 0.000 0.980 267 Q CA 1.403 57.210 55.803 0.006 0.000 0.869 267 Q CB -0.946 27.794 28.738 0.003 0.000 0.912 267 Q HN 0.400 nan 8.270 nan 0.000 0.436 268 D N -0.507 119.902 120.400 0.015 0.000 2.333 268 D HA -0.010 4.630 4.640 0.000 0.000 0.208 268 D C 0.238 176.549 176.300 0.018 0.000 0.984 268 D CA 0.149 54.159 54.000 0.016 0.000 0.873 268 D CB 0.171 40.982 40.800 0.019 0.000 0.935 268 D HN 0.106 nan 8.370 nan 0.000 0.521 269 R N 2.125 122.641 120.500 0.027 0.000 2.298 269 R HA 0.170 4.510 4.340 0.000 0.000 0.310 269 R C -2.322 173.986 176.300 0.013 0.000 1.068 269 R CA -1.316 54.800 56.100 0.027 0.000 0.957 269 R CB 1.057 31.395 30.300 0.063 0.000 1.003 269 R HN -0.067 nan 8.270 nan 0.000 0.454 270 P HA 0.021 nan 4.420 nan 0.000 0.273 270 P C -0.585 176.725 177.300 0.017 0.000 1.250 270 P CA -0.238 62.866 63.100 0.006 0.000 0.793 270 P CB 0.701 32.401 31.700 0.001 0.000 1.011 271 T N -2.878 111.696 114.554 0.033 0.000 2.847 271 T HA 0.169 4.519 4.350 0.000 0.000 0.279 271 T C 1.597 176.358 174.700 0.102 0.000 0.984 271 T CA -0.119 62.013 62.100 0.053 0.000 0.988 271 T CB -0.126 68.773 68.868 0.051 0.000 1.040 271 T HN 0.427 nan 8.240 nan 0.000 0.528 272 S N -0.262 115.550 115.700 0.186 0.000 2.382 272 S HA -0.194 4.276 4.470 0.000 0.000 0.228 272 S C 1.847 176.549 174.600 0.169 0.000 1.027 272 S CA 1.169 59.501 58.200 0.219 0.000 0.991 272 S CB -0.779 62.612 63.200 0.319 0.000 0.823 272 S HN 0.877 nan 8.310 nan 0.000 0.469 273 E N 1.142 121.430 120.200 0.147 0.000 2.058 273 E HA -0.142 4.208 4.350 0.000 0.000 0.194 273 E C 1.906 178.569 176.600 0.105 0.000 0.997 273 E CA 1.497 57.965 56.400 0.113 0.000 0.801 273 E CB -0.235 29.515 29.700 0.084 0.000 0.746 273 E HN 0.392 nan 8.360 nan 0.000 0.450 274 V N 1.252 121.221 119.914 0.091 0.000 2.343 274 V HA -0.249 3.871 4.120 0.000 0.000 0.247 274 V C 2.422 178.587 176.094 0.118 0.000 1.051 274 V CA 1.465 63.814 62.300 0.082 0.000 1.036 274 V CB -0.393 31.465 31.823 0.059 0.000 0.654 274 V HN 0.387 nan 8.190 nan 0.000 0.451 275 L N -0.677 120.629 121.223 0.138 0.000 2.265 275 L HA -0.152 4.188 4.340 0.000 0.000 0.215 275 L C 2.222 179.262 176.870 0.282 0.000 1.117 275 L CA 1.081 56.049 54.840 0.215 0.000 0.782 275 L CB -0.392 41.766 42.059 0.164 0.000 0.914 275 L HN 0.351 nan 8.230 nan 0.000 0.441 276 L N -0.427 120.920 121.223 0.207 0.000 2.353 276 L HA -0.163 4.177 4.340 0.000 0.000 0.220 276 L C 1.994 178.947 176.870 0.139 0.000 1.133 276 L CA 0.782 55.737 54.840 0.191 0.000 0.798 276 L CB -0.265 41.901 42.059 0.178 0.000 0.922 276 L HN 0.204 nan 8.230 nan 0.000 0.445 277 K N -1.733 118.743 120.400 0.127 0.000 2.358 277 K HA 0.100 4.420 4.320 0.000 0.000 0.197 277 K C 0.474 177.111 176.600 0.063 0.000 1.025 277 K CA -0.040 56.290 56.287 0.072 0.000 1.104 277 K CB -0.190 32.338 32.500 0.047 0.000 0.855 277 K HN 0.177 nan 8.250 nan 0.000 0.531 278 H N 2.732 121.842 119.070 0.066 0.000 2.928 278 H HA 0.000 4.556 4.556 0.000 0.000 0.338 278 H C 1.234 176.554 175.328 -0.013 0.000 1.047 278 H CA 0.645 56.745 56.048 0.086 0.000 1.435 278 H CB 0.864 30.815 29.762 0.316 0.000 1.428 278 H HN 0.098 nan 8.280 nan 0.000 0.590 279 R N 3.704 124.045 120.500 -0.266 0.000 2.170 279 R HA -0.193 4.147 4.340 0.000 0.000 0.242 279 R C 1.699 177.993 176.300 -0.010 0.000 1.145 279 R CA 1.404 57.297 56.100 -0.346 0.000 0.984 279 R CB -0.634 29.031 30.300 -1.057 0.000 0.869 279 R HN 0.467 nan 8.270 nan 0.000 0.455 280 F N 2.069 122.189 119.950 0.282 0.000 2.102 280 F HA -0.104 4.424 4.527 0.000 0.000 0.298 280 F C 2.096 177.825 175.800 -0.118 0.000 1.105 280 F CA 1.056 59.134 58.000 0.130 0.000 1.239 280 F CB -0.444 38.530 39.000 -0.044 0.000 0.991 280 F HN -0.196 nan 8.300 nan 0.000 0.474 281 V N 0.438 120.143 119.914 -0.348 0.000 2.667 281 V HA -0.205 3.915 4.120 0.000 0.000 0.252 281 V C 2.240 177.985 176.094 -0.581 0.000 1.065 281 V CA 1.506 63.379 62.300 -0.711 0.000 1.083 281 V CB -0.356 31.079 31.823 -0.647 0.000 0.692 281 V HN 0.351 nan 8.190 nan 0.000 0.468 282 L N -0.830 120.236 121.223 -0.262 0.000 2.477 282 L HA 0.134 4.474 4.340 0.000 0.000 0.220 282 L C 1.470 178.303 176.870 -0.061 0.000 1.106 282 L CA 0.084 54.842 54.840 -0.137 0.000 0.851 282 L CB -0.167 41.851 42.059 -0.070 0.000 0.994 282 L HN 0.161 nan 8.230 nan 0.000 0.462 283 R N 2.266 122.751 120.500 -0.026 0.000 2.538 283 R HA -0.070 4.270 4.340 0.000 0.000 0.282 283 R C 0.319 176.617 176.300 -0.003 0.000 1.009 283 R CA 0.088 56.227 56.100 0.065 0.000 1.063 283 R CB 0.323 30.740 30.300 0.196 0.000 0.945 283 R HN 0.111 nan 8.270 nan 0.000 0.414 284 E N 3.607 123.818 120.200 0.018 0.000 2.413 284 E HA -0.047 4.303 4.350 0.000 0.000 0.263 284 E C -0.569 176.025 176.600 -0.011 0.000 1.015 284 E CA 0.229 56.631 56.400 0.003 0.000 0.916 284 E CB 0.542 30.250 29.700 0.013 0.000 0.947 284 E HN 0.602 nan 8.360 nan 0.000 0.440 285 R N 2.487 122.975 120.500 -0.020 0.000 2.739 285 R HA 0.540 4.880 4.340 0.000 0.000 0.271 285 R C -2.803 173.484 176.300 -0.021 0.000 1.010 285 R CA -2.013 54.070 56.100 -0.029 0.000 0.897 285 R CB 0.308 30.574 30.300 -0.056 0.000 1.236 285 R HN 0.237 nan 8.270 nan 0.000 0.466 286 P HA 0.086 nan 4.420 nan 0.000 0.266 286 P C -2.130 175.158 177.300 -0.019 0.000 1.193 286 P CA -0.951 62.139 63.100 -0.017 0.000 0.770 286 P CB 0.317 32.007 31.700 -0.017 0.000 0.836 287 P HA -0.060 nan 4.420 nan 0.000 0.233 287 P C 0.806 178.094 177.300 -0.020 0.000 1.167 287 P CA 1.010 64.100 63.100 -0.018 0.000 0.770 287 P CB -0.102 31.590 31.700 -0.014 0.000 0.837 288 T N -4.802 109.741 114.554 -0.017 0.000 3.122 288 T HA 0.107 4.457 4.350 0.000 0.000 0.250 288 T C 1.533 176.221 174.700 -0.019 0.000 1.067 288 T CA -0.100 61.990 62.100 -0.016 0.000 0.966 288 T CB -1.066 67.796 68.868 -0.011 0.000 1.002 288 T HN -0.190 nan 8.240 nan 0.000 0.542 289 V N 2.117 122.016 119.914 -0.025 0.000 2.250 289 V HA -0.206 3.914 4.120 0.000 0.000 0.250 289 V C 2.616 178.693 176.094 -0.029 0.000 1.060 289 V CA 1.698 63.980 62.300 -0.031 0.000 1.030 289 V CB -0.644 31.153 31.823 -0.043 0.000 0.643 289 V HN 0.475 nan 8.190 nan 0.000 0.445 290 I N -0.808 119.744 120.570 -0.031 0.000 2.179 290 I HA -0.278 3.892 4.170 0.000 0.000 0.242 290 I C 2.404 178.512 176.117 -0.015 0.000 1.088 290 I CA 2.105 63.389 61.300 -0.027 0.000 1.357 290 I CB -0.968 37.012 38.000 -0.033 0.000 1.051 290 I HN 0.394 nan 8.210 nan 0.000 0.409 291 M N 0.780 120.372 119.600 -0.013 0.000 2.080 291 M HA -0.265 4.215 4.480 0.000 0.000 0.260 291 M C 1.658 177.958 176.300 0.000 0.000 1.068 291 M CA 2.098 57.395 55.300 -0.005 0.000 1.109 291 M CB -0.216 32.381 32.600 -0.005 0.000 1.342 291 M HN 0.081 nan 8.290 nan 0.000 0.405 292 D N 0.451 120.849 120.400 -0.005 0.000 2.144 292 D HA -0.146 4.494 4.640 0.000 0.000 0.200 292 D C 1.758 178.058 176.300 0.001 0.000 0.978 292 D CA 1.068 55.066 54.000 -0.003 0.000 0.833 292 D CB -0.319 40.475 40.800 -0.010 0.000 0.961 292 D HN 0.327 nan 8.370 nan 0.000 0.470 293 L N 0.376 121.598 121.223 -0.002 0.000 2.046 293 L HA -0.070 4.270 4.340 0.000 0.000 0.208 293 L C 1.876 178.771 176.870 0.042 0.000 1.077 293 L CA 1.423 56.268 54.840 0.008 0.000 0.747 293 L CB -0.350 41.709 42.059 -0.000 0.000 0.896 293 L HN 0.043 nan 8.230 nan 0.000 0.432 294 I N -0.798 119.788 120.570 0.025 0.000 2.142 294 I HA -0.298 3.872 4.170 0.000 0.000 0.240 294 I C 2.575 178.714 176.117 0.038 0.000 1.078 294 I CA 1.433 62.750 61.300 0.028 0.000 1.343 294 I CB -0.321 37.686 38.000 0.011 0.000 1.046 294 I HN 0.389 nan 8.210 nan 0.000 0.405 295 Q N 1.726 121.545 119.800 0.031 0.000 2.045 295 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 295 Q C 2.218 178.246 176.000 0.046 0.000 0.991 295 Q CA 2.176 57.999 55.803 0.032 0.000 0.851 295 Q CB -0.369 28.382 28.738 0.022 0.000 0.911 295 Q HN 0.505 nan 8.270 nan 0.000 0.418 296 R N -1.337 119.195 120.500 0.053 0.000 2.189 296 R HA -0.043 4.297 4.340 0.000 0.000 0.223 296 R C 1.677 178.086 176.300 0.182 0.000 1.092 296 R CA 1.683 57.830 56.100 0.077 0.000 0.989 296 R CB -0.567 29.745 30.300 0.019 0.000 0.876 296 R HN 0.147 nan 8.270 nan 0.000 0.457 297 T N 1.048 115.717 114.554 0.192 0.000 2.851 297 T HA 0.007 4.357 4.350 0.000 0.000 0.262 297 T C 1.491 176.205 174.700 0.023 0.000 1.043 297 T CA 1.224 63.419 62.100 0.158 0.000 1.140 297 T CB 0.005 68.937 68.868 0.107 0.000 0.872 297 T HN 0.323 nan 8.240 nan 0.000 0.446 298 K N 1.040 121.457 120.400 0.029 0.000 2.009 298 K HA -0.143 4.177 4.320 0.000 0.000 0.210 298 K C 2.118 178.726 176.600 0.012 0.000 1.049 298 K CA 1.626 57.918 56.287 0.009 0.000 0.929 298 K CB -0.215 32.297 32.500 0.020 0.000 0.714 298 K HN 0.258 nan 8.250 nan 0.000 0.440 299 D N 0.654 121.074 120.400 0.033 0.000 2.106 299 D HA -0.199 4.441 4.640 0.000 0.000 0.191 299 D C 1.865 178.184 176.300 0.032 0.000 0.997 299 D CA 1.605 55.626 54.000 0.034 0.000 0.834 299 D CB -0.349 40.478 40.800 0.044 0.000 0.956 299 D HN 0.245 nan 8.370 nan 0.000 0.448 300 A N 0.754 123.605 122.820 0.051 0.000 1.908 300 A HA -0.156 4.164 4.320 0.000 0.000 0.218 300 A C 2.593 180.163 177.584 -0.023 0.000 1.181 300 A CA 1.424 53.480 52.037 0.030 0.000 0.627 300 A CB -0.814 18.213 19.000 0.045 0.000 0.818 300 A HN 0.165 nan 8.150 nan 0.000 0.445 301 V N 0.068 119.952 119.914 -0.050 0.000 2.407 301 V HA -0.272 3.848 4.120 0.000 0.000 0.248 301 V C 2.578 178.655 176.094 -0.029 0.000 1.055 301 V CA 2.185 64.450 62.300 -0.059 0.000 1.049 301 V CB -0.843 30.934 31.823 -0.077 0.000 0.662 301 V HN 0.539 nan 8.190 nan 0.000 0.455 302 R N 0.030 120.522 120.500 -0.013 0.000 2.152 302 R HA -0.124 4.216 4.340 0.000 0.000 0.232 302 R C 2.033 178.335 176.300 0.003 0.000 1.117 302 R CA 1.194 57.293 56.100 -0.002 0.000 0.981 302 R CB -0.190 30.114 30.300 0.006 0.000 0.870 302 R HN 0.563 nan 8.270 nan 0.000 0.451 303 E N 0.689 120.892 120.200 0.004 0.000 2.442 303 E HA 0.026 4.376 4.350 0.000 0.000 0.195 303 E C 0.514 177.118 176.600 0.007 0.000 1.030 303 E CA 0.080 56.486 56.400 0.009 0.000 0.869 303 E CB 0.114 29.822 29.700 0.014 0.000 0.857 303 E HN 0.317 nan 8.360 nan 0.000 0.505 304 L N 2.684 123.906 121.223 -0.001 0.000 2.559 304 L HA -0.069 4.271 4.340 0.000 0.000 0.282 304 L C 0.260 177.138 176.870 0.014 0.000 1.232 304 L CA 0.195 55.035 54.840 0.000 0.000 0.885 304 L CB 0.058 42.109 42.059 -0.013 0.000 1.131 304 L HN -0.182 nan 8.230 nan 0.000 0.498 305 D N 2.948 123.360 120.400 0.019 0.000 2.390 305 D HA 0.018 4.658 4.640 0.000 0.000 0.249 305 D C 0.616 176.944 176.300 0.047 0.000 1.144 305 D CA 0.409 54.426 54.000 0.028 0.000 0.880 305 D CB 0.339 41.152 40.800 0.023 0.000 1.182 305 D HN 0.495 nan 8.370 nan 0.000 0.451 306 N N 2.187 120.924 118.700 0.061 0.000 2.708 306 N HA -0.202 4.538 4.740 0.000 0.000 0.255 306 N C 0.615 176.196 175.510 0.119 0.000 1.046 306 N CA 0.074 53.189 53.050 0.108 0.000 0.715 306 N CB -0.997 37.555 38.487 0.109 0.000 0.895 306 N HN 0.571 nan 8.380 nan 0.000 0.545 307 L N 0.443 121.706 121.223 0.068 0.000 2.021 307 L HA -0.291 4.049 4.340 0.000 0.000 0.215 307 L C 1.958 178.835 176.870 0.012 0.000 1.074 307 L CA 2.349 57.209 54.840 0.034 0.000 0.760 307 L CB -0.227 41.841 42.059 0.015 0.000 0.889 307 L HN 0.614 nan 8.230 nan 0.000 0.433 308 Q N -1.539 118.251 119.800 -0.016 0.000 2.308 308 Q HA -0.238 4.102 4.340 0.000 0.000 0.209 308 Q C 1.247 177.032 176.000 -0.357 0.000 0.985 308 Q CA 1.733 57.432 55.803 -0.173 0.000 0.881 308 Q CB -0.105 28.490 28.738 -0.239 0.000 0.917 308 Q HN 0.574 nan 8.270 nan 0.000 0.443 309 Y N -0.737 119.577 120.300 0.023 0.000 2.467 309 Y HA 0.170 4.720 4.550 0.000 0.000 0.250 309 Y C 0.141 176.048 175.900 0.012 0.000 1.155 309 Y CA -0.295 57.817 58.100 0.020 0.000 1.249 309 Y CB 0.804 39.272 38.460 0.014 0.000 1.146 309 Y HN -0.174 nan 8.280 nan 0.000 0.524 310 R N 2.068 122.620 120.500 0.086 0.000 2.196 310 R HA 0.115 4.456 4.340 0.000 0.000 0.340 310 R C 1.190 177.490 176.300 -0.001 0.000 1.043 310 R CA -0.293 55.832 56.100 0.042 0.000 0.883 310 R CB 0.664 30.975 30.300 0.019 0.000 1.078 310 R HN 0.487 nan 8.270 nan 0.000 0.462 311 K N 1.781 122.181 120.400 0.001 0.000 2.173 311 K HA -0.150 4.170 4.320 0.000 0.000 0.207 311 K C 0.921 177.463 176.600 -0.096 0.000 1.046 311 K CA 1.218 57.489 56.287 -0.027 0.000 0.929 311 K CB -0.014 32.478 32.500 -0.013 0.000 0.720 311 K HN 0.256 nan 8.250 nan 0.000 0.453 312 M N 2.141 121.685 119.600 -0.093 0.000 2.700 312 M HA -0.039 4.441 4.480 0.000 0.000 0.249 312 M C 1.589 177.776 176.300 -0.189 0.000 1.082 312 M CA 1.148 56.365 55.300 -0.138 0.000 1.077 312 M CB -0.653 31.880 32.600 -0.111 0.000 1.477 312 M HN 0.341 nan 8.290 nan 0.000 0.529 313 K N 0.999 121.292 120.400 -0.178 0.000 2.362 313 K HA -0.147 4.173 4.320 0.000 0.000 0.200 313 K C 1.618 177.941 176.600 -0.461 0.000 1.046 313 K CA 1.026 57.202 56.287 -0.186 0.000 0.952 313 K CB -0.502 31.963 32.500 -0.059 0.000 0.753 313 K HN 0.418 nan 8.250 nan 0.000 0.466 314 K N 1.132 121.029 120.400 -0.837 0.000 2.160 314 K HA -0.162 4.158 4.320 0.000 0.000 0.206 314 K C 1.763 177.849 176.600 -0.857 0.000 1.047 314 K CA 1.388 56.640 56.287 -1.725 0.000 0.930 314 K CB -0.453 31.415 32.500 -1.053 0.000 0.720 314 K HN 0.083 nan 8.250 nan 0.000 0.450 315 I N 1.840 122.165 120.570 -0.409 0.000 2.423 315 I HA -0.187 3.983 4.170 0.000 0.000 0.254 315 I C 1.980 178.039 176.117 -0.097 0.000 1.151 315 I CA 1.270 62.460 61.300 -0.184 0.000 1.421 315 I CB -0.872 37.048 38.000 -0.132 0.000 1.079 315 I HN 0.252 nan 8.210 nan 0.000 0.431 316 L N -1.469 119.673 121.223 -0.135 0.000 2.700 316 L HA 0.130 4.470 4.340 0.000 0.000 0.234 316 L C 2.136 179.026 176.870 0.032 0.000 1.156 316 L CA -0.089 54.736 54.840 -0.024 0.000 0.946 316 L CB -0.463 41.588 42.059 -0.013 0.000 1.216 316 L HN 0.066 nan 8.230 nan 0.000 0.493 317 F N 1.661 121.458 119.950 -0.255 0.000 2.120 317 F HA -0.328 4.199 4.527 0.000 0.000 0.300 317 F C 2.762 178.183 175.800 -0.631 0.000 1.095 317 F CA 1.270 58.896 58.000 -0.623 0.000 1.249 317 F CB -0.067 38.229 39.000 -1.174 0.000 0.995 317 F HN 0.394 nan 8.300 nan 0.000 0.480 318 Q N 1.034 120.769 119.800 -0.110 0.000 2.297 318 Q HA -0.233 4.107 4.340 0.000 0.000 0.208 318 Q C 0.943 177.011 176.000 0.114 0.000 0.981 318 Q CA 1.736 57.634 55.803 0.159 0.000 0.876 318 Q CB -0.585 28.320 28.738 0.280 0.000 0.921 318 Q HN 0.530 nan 8.270 nan 0.000 0.446 319 E N 0.704 120.940 120.200 0.059 0.000 2.489 319 E HA 0.246 4.597 4.350 0.000 0.000 0.193 319 E C 0.585 177.203 176.600 0.030 0.000 1.057 319 E CA 0.040 56.471 56.400 0.052 0.000 0.866 319 E CB 0.147 29.873 29.700 0.044 0.000 0.916 319 E HN 0.493 nan 8.360 nan 0.000 0.500 320 A N 0.000 122.821 122.820 0.002 0.000 2.254 320 A HA 0.000 4.320 4.320 0.000 0.000 0.244 320 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 320 A CB 0.000 19.010 19.000 0.017 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486