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 3g35_1_A DATA FIRST_RESID 28 DATA SEQUENCE AVQQKLAALE KSSGGRLGVA LIDTADNTQV XLYRGDERFP MCSTSKVMAA DATA SEQUENCE AAVLKQSETQ KQLLNQPVEI KPADLVNYNP IAEKHVNGTM TLAELSAAAL DATA SEQUENCE QYSDNTAMNK LIAQLGGPGG VTAFARAIGD ETFRLDRTEP TLNTAIPGDP DATA SEQUENCE RDTTTPRAMA QTLRQLTLGH ALGETQRAQL VTWLKGNTTG AASIRAGLPT DATA SEQUENCE SWTAGDKTGS GXDYGTTNDI AVIWPXXGRA PLVLVTYFTQ PQQNAESRRD DATA SEQUENCE VLASAARIIA EGL 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.588 177.584 0.007 0.000 1.274 28 A CA 0.000 52.044 52.037 0.012 0.000 0.836 28 A CB 0.000 19.005 19.000 0.008 0.000 0.831 29 V N 1.925 121.843 119.914 0.008 0.000 2.332 29 V HA -0.290 3.831 4.120 0.000 0.000 0.248 29 V C 2.687 178.781 176.094 0.001 0.000 1.055 29 V CA 2.500 64.799 62.300 -0.002 0.000 1.038 29 V CB -0.693 31.133 31.823 0.005 0.000 0.651 29 V HN 0.586 nan 8.190 nan 0.000 0.450 30 Q N -0.452 119.375 119.800 0.045 0.000 2.096 30 Q HA -0.292 4.049 4.340 0.000 0.000 0.204 30 Q C 2.239 178.288 176.000 0.082 0.000 0.982 30 Q CA 2.079 57.947 55.803 0.108 0.000 0.850 30 Q CB -0.373 28.444 28.738 0.132 0.000 0.901 30 Q HN 0.743 nan 8.270 nan 0.000 0.422 31 Q N 0.690 120.519 119.800 0.048 0.000 2.119 31 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 31 Q C 1.852 177.847 176.000 -0.008 0.000 0.972 31 Q CA 1.140 56.964 55.803 0.035 0.000 0.847 31 Q CB 0.187 28.941 28.738 0.026 0.000 0.903 31 Q HN 0.249 nan 8.270 nan 0.000 0.433 32 K N 0.028 120.408 120.400 -0.033 0.000 2.057 32 K HA -0.113 4.207 4.320 0.000 0.000 0.207 32 K C 2.091 178.617 176.600 -0.124 0.000 1.049 32 K CA 1.140 57.389 56.287 -0.063 0.000 0.931 32 K CB -0.067 32.398 32.500 -0.057 0.000 0.714 32 K HN 0.241 nan 8.250 nan 0.000 0.440 33 L N 0.463 121.565 121.223 -0.201 0.000 2.093 33 L HA -0.153 4.187 4.340 0.000 0.000 0.208 33 L C 2.575 179.154 176.870 -0.484 0.000 1.085 33 L CA 0.952 55.539 54.840 -0.421 0.000 0.755 33 L CB -0.551 41.107 42.059 -0.668 0.000 0.904 33 L HN 0.207 nan 8.230 nan 0.000 0.435 34 A N 0.106 122.766 122.820 -0.266 0.000 1.902 34 A HA -0.144 4.176 4.320 0.000 0.000 0.217 34 A C 2.541 180.127 177.584 0.003 0.000 1.181 34 A CA 1.661 53.697 52.037 -0.001 0.000 0.623 34 A CB -0.625 18.478 19.000 0.171 0.000 0.818 34 A HN 0.388 nan 8.150 nan 0.000 0.443 35 A N -0.381 122.424 122.820 -0.025 0.000 1.902 35 A HA -0.016 4.304 4.320 0.000 0.000 0.217 35 A C 2.133 179.700 177.584 -0.029 0.000 1.181 35 A CA 1.704 53.733 52.037 -0.014 0.000 0.623 35 A CB -0.654 18.334 19.000 -0.020 0.000 0.818 35 A HN 0.757 nan 8.150 nan 0.000 0.443 36 L N 0.239 121.418 121.223 -0.073 0.000 2.012 36 L HA -0.183 4.157 4.340 0.000 0.000 0.210 36 L C 2.265 179.106 176.870 -0.048 0.000 1.073 36 L CA 2.820 57.609 54.840 -0.086 0.000 0.748 36 L CB -0.712 41.264 42.059 -0.139 0.000 0.891 36 L HN 0.612 nan 8.230 nan 0.000 0.431 37 E N -0.527 119.656 120.200 -0.029 0.000 2.051 37 E HA -0.330 4.020 4.350 0.000 0.000 0.192 37 E C 2.218 178.895 176.600 0.129 0.000 0.991 37 E CA 1.502 57.962 56.400 0.100 0.000 0.799 37 E CB -0.073 29.727 29.700 0.167 0.000 0.748 37 E HN 0.451 nan 8.360 nan 0.000 0.449 38 K N 0.642 121.094 120.400 0.088 0.000 2.026 38 K HA -0.144 4.176 4.320 0.000 0.000 0.208 38 K C 2.194 178.835 176.600 0.069 0.000 1.048 38 K CA 2.001 58.337 56.287 0.081 0.000 0.929 38 K CB -0.346 32.191 32.500 0.061 0.000 0.713 38 K HN 0.175 nan 8.250 nan 0.000 0.439 39 S N -0.423 115.303 115.700 0.043 0.000 2.423 39 S HA -0.136 4.334 4.470 0.000 0.000 0.231 39 S C 1.998 176.627 174.600 0.049 0.000 1.014 39 S CA 1.229 59.449 58.200 0.032 0.000 0.965 39 S CB -0.572 62.631 63.200 0.005 0.000 0.785 39 S HN 0.439 nan 8.310 nan 0.000 0.495 40 S N 0.985 116.729 115.700 0.072 0.000 2.428 40 S HA 0.298 4.768 4.470 0.000 0.000 0.230 40 S C 1.904 176.642 174.600 0.230 0.000 1.014 40 S CA 0.984 59.260 58.200 0.127 0.000 0.957 40 S CB -1.067 62.195 63.200 0.104 0.000 0.784 40 S HN 1.562 nan 8.310 nan 0.000 0.499 41 G N 0.168 109.082 108.800 0.190 0.000 2.179 41 G HA2 -0.108 3.852 3.960 0.000 0.000 0.260 41 G HA3 -0.108 3.852 3.960 0.000 0.000 0.260 41 G C 0.466 175.458 174.900 0.154 0.000 0.977 41 G CA 0.255 45.446 45.100 0.152 0.000 0.641 41 G HN 1.153 nan 8.290 nan 0.000 0.533 42 G N -1.005 107.947 108.800 0.254 0.000 2.990 42 G HA2 0.695 4.655 3.960 0.000 0.000 0.208 42 G HA3 0.695 4.655 3.960 0.000 0.000 0.208 42 G C -0.365 174.603 174.900 0.114 0.000 1.334 42 G CA -0.222 44.893 45.100 0.026 0.000 1.024 42 G HN 0.586 nan 8.290 nan 0.000 0.574 43 R N -0.632 119.851 120.500 -0.029 0.000 2.439 43 R HA 0.564 4.904 4.340 0.000 0.000 0.310 43 R C -1.732 174.848 176.300 0.468 0.000 0.955 43 R CA -0.620 55.603 56.100 0.206 0.000 0.853 43 R CB 1.394 31.741 30.300 0.078 0.000 1.171 43 R HN 0.359 nan 8.270 nan 0.000 0.449 44 L N 3.278 124.862 121.223 0.601 0.000 2.329 44 L HA 0.754 5.094 4.340 0.000 0.000 0.279 44 L C -0.753 176.418 176.870 0.502 0.000 1.014 44 L CA -0.082 55.096 54.840 0.563 0.000 0.814 44 L CB 2.103 44.390 42.059 0.380 0.000 1.257 44 L HN 0.728 nan 8.230 nan 0.000 0.424 45 G N 4.254 113.073 108.800 0.032 0.000 2.609 45 G HA2 0.638 4.598 3.960 0.000 0.000 0.308 45 G HA3 0.638 4.598 3.960 0.000 0.000 0.308 45 G C -1.872 172.945 174.900 -0.140 0.000 1.369 45 G CA -0.429 44.579 45.100 -0.154 0.000 0.958 45 G HN 0.540 nan 8.290 nan 0.000 0.499 46 V N 0.764 120.689 119.914 0.018 0.000 2.709 46 V HA 0.850 4.970 4.120 0.000 0.000 0.308 46 V C -0.087 175.991 176.094 -0.027 0.000 1.062 46 V CA -0.804 61.475 62.300 -0.035 0.000 0.901 46 V CB 1.739 33.572 31.823 0.016 0.000 1.003 46 V HN 1.234 nan 8.190 nan 0.000 0.425 47 A N 4.489 127.256 122.820 -0.088 0.000 2.375 47 A HA 0.858 5.179 4.320 0.000 0.000 0.295 47 A C -1.423 176.121 177.584 -0.066 0.000 1.066 47 A CA -0.439 51.562 52.037 -0.060 0.000 0.722 47 A CB 1.416 20.373 19.000 -0.072 0.000 1.206 47 A HN 0.948 nan 8.150 nan 0.000 0.435 48 L N 3.407 124.607 121.223 -0.039 0.000 2.322 48 L HA 0.803 5.144 4.340 0.000 0.000 0.281 48 L C -1.089 175.756 176.870 -0.041 0.000 1.014 48 L CA -0.323 54.492 54.840 -0.042 0.000 0.815 48 L CB 1.082 43.127 42.059 -0.023 0.000 1.247 48 L HN 0.586 nan 8.230 nan 0.000 0.421 49 I N 4.166 124.702 120.570 -0.058 0.000 2.406 49 I HA 0.319 4.490 4.170 0.000 0.000 0.290 49 I C -0.952 175.121 176.117 -0.074 0.000 0.999 49 I CA -0.589 60.677 61.300 -0.058 0.000 1.124 49 I CB 1.712 39.675 38.000 -0.063 0.000 1.289 49 I HN 0.547 nan 8.210 nan 0.000 0.441 50 D N 4.537 124.900 120.400 -0.062 0.000 2.359 50 D HA 0.100 4.741 4.640 0.000 0.000 0.230 50 D C 1.188 177.443 176.300 -0.075 0.000 1.118 50 D CA -0.295 53.660 54.000 -0.075 0.000 0.844 50 D CB 1.444 42.212 40.800 -0.054 0.000 1.059 50 D HN 0.670 nan 8.370 nan 0.000 0.493 51 T N 0.902 115.397 114.554 -0.098 0.000 3.118 51 T HA 0.050 4.400 4.350 0.000 0.000 0.260 51 T C 1.727 176.389 174.700 -0.063 0.000 1.139 51 T CA 0.615 62.666 62.100 -0.081 0.000 1.085 51 T CB 0.051 68.860 68.868 -0.098 0.000 0.934 51 T HN 0.272 nan 8.240 nan 0.000 0.518 52 A N 2.778 125.558 122.820 -0.067 0.000 1.972 52 A HA -0.024 4.297 4.320 0.000 0.000 0.219 52 A C 1.801 179.364 177.584 -0.035 0.000 1.169 52 A CA 1.653 53.660 52.037 -0.051 0.000 0.635 52 A CB -0.312 18.655 19.000 -0.054 0.000 0.810 52 A HN 0.775 nan 8.150 nan 0.000 0.446 53 D N -5.021 115.359 120.400 -0.033 0.000 2.583 53 D HA 0.057 4.697 4.640 0.000 0.000 0.282 53 D C 0.006 176.293 176.300 -0.021 0.000 1.485 53 D CA 0.100 54.086 54.000 -0.023 0.000 0.834 53 D CB -1.019 39.770 40.800 -0.019 0.000 1.258 53 D HN 0.133 nan 8.370 nan 0.000 0.470 54 N N -0.116 118.568 118.700 -0.028 0.000 2.753 54 N HA -0.141 4.599 4.740 0.000 0.000 0.251 54 N C -0.616 174.882 175.510 -0.021 0.000 1.097 54 N CA 1.332 54.367 53.050 -0.025 0.000 0.786 54 N CB -2.155 36.321 38.487 -0.018 0.000 1.137 54 N HN 0.380 nan 8.380 nan 0.000 0.566 55 T N 1.552 116.094 114.554 -0.021 0.000 2.940 55 T HA 0.170 4.521 4.350 0.000 0.000 0.309 55 T C 0.692 175.382 174.700 -0.017 0.000 1.056 55 T CA 0.246 62.337 62.100 -0.015 0.000 1.137 55 T CB 1.138 69.998 68.868 -0.013 0.000 0.976 55 T HN 0.072 nan 8.240 nan 0.000 0.547 56 Q N 1.361 121.155 119.800 -0.009 0.000 2.365 56 Q HA 0.687 5.027 4.340 0.000 0.000 0.269 56 Q C -0.905 175.097 176.000 0.003 0.000 1.061 56 Q CA -0.850 54.948 55.803 -0.008 0.000 0.816 56 Q CB 2.453 31.187 28.738 -0.006 0.000 1.325 56 Q HN 0.383 nan 8.270 nan 0.000 0.446 60 Y N 2.997 123.309 120.300 0.020 0.000 2.331 60 Y HA 0.467 5.018 4.550 0.000 0.000 0.326 60 Y C 0.347 176.300 175.900 0.088 0.000 1.020 60 Y CA -0.614 57.513 58.100 0.045 0.000 1.136 60 Y CB 1.298 39.780 38.460 0.036 0.000 1.157 60 Y HN 0.597 nan 8.280 nan 0.000 0.444 61 R N 2.882 123.221 120.500 -0.269 0.000 3.516 61 R HA -0.233 4.107 4.340 0.000 0.000 0.271 61 R C 1.159 177.541 176.300 0.136 0.000 1.098 61 R CA 0.758 56.842 56.100 -0.026 0.000 0.732 61 R CB -1.673 28.715 30.300 0.147 0.000 1.152 61 R HN 0.994 nan 8.270 nan 0.000 0.455 62 G N 0.279 109.119 108.800 0.066 0.000 2.470 62 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 62 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 62 G C 0.793 175.751 174.900 0.097 0.000 1.121 62 G CA 0.895 46.041 45.100 0.077 0.000 0.766 62 G HN 0.373 nan 8.290 nan 0.000 0.553 63 D N 0.065 120.514 120.400 0.081 0.000 2.440 63 D HA 0.122 4.762 4.640 0.000 0.000 0.216 63 D C 0.322 176.664 176.300 0.071 0.000 1.150 63 D CA -0.021 54.021 54.000 0.070 0.000 0.832 63 D CB 0.648 41.467 40.800 0.031 0.000 0.992 63 D HN 0.417 nan 8.370 nan 0.000 0.502 64 E N 1.001 121.269 120.200 0.114 0.000 2.277 64 E HA 0.321 4.671 4.350 0.000 0.000 0.274 64 E C 0.240 176.893 176.600 0.088 0.000 1.022 64 E CA -0.485 55.934 56.400 0.032 0.000 0.853 64 E CB 1.875 31.539 29.700 -0.060 0.000 1.086 64 E HN -0.141 nan 8.360 nan 0.000 0.397 65 R N 1.690 122.152 120.500 -0.063 0.000 2.441 65 R HA 0.357 4.697 4.340 0.000 0.000 0.284 65 R C -0.771 175.403 176.300 -0.210 0.000 1.070 65 R CA 0.053 56.142 56.100 -0.019 0.000 1.047 65 R CB 0.471 30.735 30.300 -0.061 0.000 1.016 65 R HN 0.335 nan 8.270 nan 0.000 0.477 66 F N 2.300 122.241 119.950 -0.014 0.000 2.576 66 F HA 0.363 4.890 4.527 0.000 0.000 0.313 66 F C -1.991 173.675 175.800 -0.225 0.000 1.078 66 F CA -2.873 55.067 58.000 -0.100 0.000 0.921 66 F CB 1.867 40.834 39.000 -0.054 0.000 1.232 66 F HN 0.334 nan 8.300 nan 0.000 0.459 67 P HA 0.202 nan 4.420 nan 0.000 0.271 67 P C 0.351 177.484 177.300 -0.279 0.000 1.226 67 P CA 0.049 63.062 63.100 -0.145 0.000 0.765 67 P CB 0.602 32.239 31.700 -0.106 0.000 0.835 68 M N 1.182 120.625 119.600 -0.262 0.000 2.254 68 M HA -0.105 4.375 4.480 0.000 0.000 0.265 68 M C 1.031 177.231 176.300 -0.165 0.000 1.066 68 M CA 0.906 56.034 55.300 -0.287 0.000 1.123 68 M CB -0.691 31.845 32.600 -0.108 0.000 1.388 68 M HN 0.411 nan 8.290 nan 0.000 0.425 69 C N -0.806 118.431 119.300 -0.104 0.000 0.168 69 C HA -0.279 4.181 4.460 0.000 0.000 0.017 69 C C 2.134 177.127 174.990 0.004 0.000 0.171 69 C CA 0.736 59.730 59.018 -0.041 0.000 0.499 69 C CB -1.770 25.948 27.740 -0.037 0.000 3.212 69 C HN 0.557 nan 8.230 nan 0.000 1.118 70 S N 0.958 116.672 115.700 0.024 0.000 2.595 70 S HA -0.082 4.388 4.470 0.000 0.000 0.235 70 S C 1.666 176.320 174.600 0.089 0.000 0.974 70 S CA 1.496 59.728 58.200 0.054 0.000 0.942 70 S CB -0.478 62.749 63.200 0.045 0.000 0.766 70 S HN 0.972 nan 8.310 nan 0.000 0.536 71 T N 0.528 115.147 114.554 0.108 0.000 2.929 71 T HA -0.103 4.247 4.350 0.000 0.000 0.271 71 T C 1.881 176.703 174.700 0.204 0.000 1.085 71 T CA 1.306 63.509 62.100 0.171 0.000 1.125 71 T CB -0.582 68.447 68.868 0.269 0.000 0.874 71 T HN 0.476 nan 8.240 nan 0.000 0.494 72 S N 1.514 117.329 115.700 0.192 0.000 2.474 72 S HA -0.033 4.437 4.470 0.000 0.000 0.235 72 S C 1.875 176.616 174.600 0.235 0.000 0.997 72 S CA 0.511 58.883 58.200 0.286 0.000 0.949 72 S CB -0.498 62.826 63.200 0.207 0.000 0.766 72 S HN 0.620 nan 8.310 nan 0.000 0.517 73 K N 0.871 121.362 120.400 0.152 0.000 2.209 73 K HA 0.008 4.328 4.320 0.000 0.000 0.204 73 K C 1.906 178.566 176.600 0.100 0.000 1.048 73 K CA 1.193 57.544 56.287 0.106 0.000 0.940 73 K CB -0.470 32.073 32.500 0.071 0.000 0.729 73 K HN 0.286 nan 8.250 nan 0.000 0.451 74 V N 1.187 121.177 119.914 0.128 0.000 2.343 74 V HA -0.271 3.850 4.120 0.000 0.000 0.247 74 V C 2.258 178.420 176.094 0.113 0.000 1.051 74 V CA 1.708 64.083 62.300 0.124 0.000 1.036 74 V CB -0.321 31.584 31.823 0.137 0.000 0.654 74 V HN 0.334 nan 8.190 nan 0.000 0.451 75 M N 0.474 120.145 119.600 0.118 0.000 2.175 75 M HA -0.038 4.443 4.480 0.000 0.000 0.264 75 M C 2.032 178.356 176.300 0.041 0.000 1.063 75 M CA 2.031 57.364 55.300 0.055 0.000 1.119 75 M CB -0.620 31.861 32.600 -0.199 0.000 1.377 75 M HN 0.270 nan 8.290 nan 0.000 0.415 76 A N -0.358 122.501 122.820 0.065 0.000 1.873 76 A HA 0.042 4.362 4.320 0.000 0.000 0.215 76 A C 2.347 179.904 177.584 -0.046 0.000 1.186 76 A CA 1.939 53.986 52.037 0.016 0.000 0.616 76 A CB -1.422 17.609 19.000 0.052 0.000 0.823 76 A HN 0.596 nan 8.150 nan 0.000 0.442 77 A N -0.156 122.658 122.820 -0.011 0.000 1.902 77 A HA 0.159 4.479 4.320 0.000 0.000 0.217 77 A C 2.490 180.078 177.584 0.006 0.000 1.181 77 A CA 2.096 54.133 52.037 -0.001 0.000 0.623 77 A CB -0.990 18.023 19.000 0.022 0.000 0.818 77 A HN 1.067 nan 8.150 nan 0.000 0.443 78 A N -0.217 122.593 122.820 -0.017 0.000 1.933 78 A HA 0.181 4.501 4.320 0.000 0.000 0.218 78 A C 2.466 179.743 177.584 -0.513 0.000 1.175 78 A CA 1.969 53.959 52.037 -0.078 0.000 0.628 78 A CB -0.896 18.172 19.000 0.113 0.000 0.814 78 A HN 1.024 nan 8.150 nan 0.000 0.444 79 A N -0.596 121.737 122.820 -0.812 0.000 1.930 79 A HA 0.030 4.351 4.320 0.000 0.000 0.217 79 A C 2.197 179.470 177.584 -0.518 0.000 1.175 79 A CA 1.685 52.994 52.037 -1.214 0.000 0.627 79 A CB -0.815 17.714 19.000 -0.786 0.000 0.815 79 A HN 0.368 nan 8.150 nan 0.000 0.443 80 V N 0.075 119.831 119.914 -0.264 0.000 2.427 80 V HA -0.234 3.886 4.120 0.000 0.000 0.248 80 V C 2.534 178.584 176.094 -0.073 0.000 1.051 80 V CA 1.793 64.022 62.300 -0.118 0.000 1.048 80 V CB -0.735 31.058 31.823 -0.050 0.000 0.666 80 V HN 0.563 nan 8.190 nan 0.000 0.456 81 L N -0.072 121.120 121.223 -0.051 0.000 2.042 81 L HA -0.211 4.129 4.340 0.000 0.000 0.210 81 L C 2.627 179.471 176.870 -0.044 0.000 1.076 81 L CA 1.656 56.494 54.840 -0.003 0.000 0.749 81 L CB -0.544 41.538 42.059 0.037 0.000 0.893 81 L HN 0.290 nan 8.230 nan 0.000 0.432 82 K N 0.424 120.750 120.400 -0.123 0.000 2.057 82 K HA -0.200 4.120 4.320 0.000 0.000 0.207 82 K C 2.056 178.638 176.600 -0.030 0.000 1.049 82 K CA 1.587 57.842 56.287 -0.054 0.000 0.931 82 K CB -0.219 32.243 32.500 -0.063 0.000 0.714 82 K HN 0.294 nan 8.250 nan 0.000 0.440 83 Q N -0.169 119.592 119.800 -0.066 0.000 2.124 83 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 83 Q C 1.892 177.887 176.000 -0.009 0.000 0.977 83 Q CA 1.767 57.553 55.803 -0.028 0.000 0.850 83 Q CB -0.190 28.525 28.738 -0.038 0.000 0.901 83 Q HN 0.538 nan 8.270 nan 0.000 0.429 84 S N 0.150 115.845 115.700 -0.008 0.000 2.507 84 S HA -0.114 4.356 4.470 0.000 0.000 0.235 84 S C 1.399 176.002 174.600 0.005 0.000 0.988 84 S CA 0.715 58.917 58.200 0.004 0.000 0.944 84 S CB -0.041 63.168 63.200 0.014 0.000 0.762 84 S HN 0.327 nan 8.310 nan 0.000 0.526 85 E N 1.098 121.303 120.200 0.008 0.000 2.208 85 E HA -0.072 4.278 4.350 0.000 0.000 0.193 85 E C 1.857 178.465 176.600 0.014 0.000 0.988 85 E CA 1.525 57.933 56.400 0.013 0.000 0.828 85 E CB -0.127 29.587 29.700 0.024 0.000 0.763 85 E HN 0.922 nan 8.360 nan 0.000 0.478 86 T N -2.565 111.997 114.554 0.014 0.000 3.001 86 T HA 0.115 4.465 4.350 0.000 0.000 0.251 86 T C 0.696 175.402 174.700 0.010 0.000 1.040 86 T CA -0.276 61.832 62.100 0.013 0.000 0.985 86 T CB 0.334 69.213 68.868 0.017 0.000 1.011 86 T HN -0.096 nan 8.240 nan 0.000 0.509 87 Q N 1.032 120.837 119.800 0.008 0.000 2.523 87 Q HA 0.378 4.718 4.340 0.000 0.000 0.251 87 Q C 0.223 176.227 176.000 0.007 0.000 1.033 87 Q CA -0.696 55.112 55.803 0.007 0.000 0.746 87 Q CB 1.570 30.312 28.738 0.007 0.000 1.189 87 Q HN 0.020 nan 8.270 nan 0.000 0.508 88 K N 0.683 121.087 120.400 0.006 0.000 2.362 88 K HA -0.093 4.227 4.320 0.000 0.000 0.200 88 K C 0.988 177.592 176.600 0.007 0.000 1.046 88 K CA 0.927 57.217 56.287 0.005 0.000 0.952 88 K CB 0.442 32.944 32.500 0.003 0.000 0.753 88 K HN 0.466 nan 8.250 nan 0.000 0.466 89 Q N 0.220 120.025 119.800 0.008 0.000 2.319 89 Q HA 0.072 4.412 4.340 0.000 0.000 0.202 89 Q C 1.732 177.739 176.000 0.013 0.000 0.896 89 Q CA -0.043 55.766 55.803 0.009 0.000 0.942 89 Q CB 0.125 28.867 28.738 0.007 0.000 1.083 89 Q HN 0.144 nan 8.270 nan 0.000 0.510 90 L N 0.322 121.553 121.223 0.013 0.000 2.042 90 L HA -0.135 4.205 4.340 0.000 0.000 0.210 90 L C 1.766 178.650 176.870 0.023 0.000 1.076 90 L CA 1.649 56.497 54.840 0.014 0.000 0.749 90 L CB -0.428 41.638 42.059 0.011 0.000 0.893 90 L HN 0.190 nan 8.230 nan 0.000 0.432 91 L N -0.373 120.872 121.223 0.037 0.000 2.362 91 L HA -0.129 4.211 4.340 0.000 0.000 0.219 91 L C 1.490 178.387 176.870 0.046 0.000 1.134 91 L CA 0.486 55.363 54.840 0.062 0.000 0.807 91 L CB -0.652 41.468 42.059 0.102 0.000 0.927 91 L HN 0.375 nan 8.230 nan 0.000 0.447 92 N N -0.250 118.467 118.700 0.029 0.000 2.398 92 N HA -0.051 4.689 4.740 0.000 0.000 0.188 92 N C 0.660 176.174 175.510 0.007 0.000 1.122 92 N CA 0.189 53.250 53.050 0.019 0.000 0.866 92 N CB 0.088 38.585 38.487 0.016 0.000 0.970 92 N HN 0.400 nan 8.380 nan 0.000 0.462 93 Q N 2.633 122.436 119.800 0.006 0.000 2.271 93 Q HA 0.104 4.444 4.340 0.000 0.000 0.273 93 Q C -2.374 173.620 176.000 -0.011 0.000 1.051 93 Q CA -1.433 54.369 55.803 -0.001 0.000 0.901 93 Q CB 0.857 29.595 28.738 -0.000 0.000 1.174 93 Q HN 0.061 nan 8.270 nan 0.000 0.385 94 P HA 0.077 nan 4.420 nan 0.000 0.275 94 P C -1.149 176.138 177.300 -0.022 0.000 1.227 94 P CA -0.183 62.904 63.100 -0.022 0.000 0.781 94 P CB 1.140 32.830 31.700 -0.016 0.000 0.906 95 V N 2.949 122.844 119.914 -0.032 0.000 2.531 95 V HA 0.216 4.336 4.120 0.000 0.000 0.301 95 V C 0.406 176.485 176.094 -0.025 0.000 1.034 95 V CA -0.749 61.535 62.300 -0.027 0.000 0.865 95 V CB 1.622 33.426 31.823 -0.032 0.000 0.995 95 V HN 0.490 nan 8.190 nan 0.000 0.424 96 E N 4.472 124.663 120.200 -0.014 0.000 2.384 96 E HA 0.241 4.591 4.350 0.000 0.000 0.266 96 E C -0.872 175.725 176.600 -0.006 0.000 1.012 96 E CA -0.179 56.217 56.400 -0.007 0.000 0.901 96 E CB 0.876 30.575 29.700 -0.002 0.000 0.967 96 E HN 0.352 nan 8.360 nan 0.000 0.435 97 I N 3.827 124.399 120.570 0.003 0.000 2.354 97 I HA 0.219 4.389 4.170 0.000 0.000 0.286 97 I C 0.229 176.353 176.117 0.011 0.000 1.007 97 I CA -0.436 60.869 61.300 0.008 0.000 1.167 97 I CB 0.749 38.763 38.000 0.024 0.000 1.320 97 I HN 0.305 nan 8.210 nan 0.000 0.458 98 K N 6.967 127.371 120.400 0.006 0.000 2.118 98 K HA 0.410 4.730 4.320 0.000 0.000 0.254 98 K C -1.672 174.930 176.600 0.003 0.000 0.961 98 K CA -1.509 54.780 56.287 0.004 0.000 0.876 98 K CB 1.445 33.946 32.500 0.003 0.000 1.077 98 K HN 0.108 nan 8.250 nan 0.000 0.440 99 P HA -0.227 nan 4.420 nan 0.000 0.216 99 P C 0.832 178.132 177.300 0.000 0.000 1.150 99 P CA 1.361 64.460 63.100 -0.001 0.000 0.843 99 P CB 0.134 31.832 31.700 -0.003 0.000 0.787 100 A N -0.564 122.257 122.820 0.002 0.000 2.121 100 A HA -0.160 4.161 4.320 0.000 0.000 0.218 100 A C 1.676 179.263 177.584 0.004 0.000 1.154 100 A CA 1.573 53.612 52.037 0.003 0.000 0.679 100 A CB -1.028 17.974 19.000 0.003 0.000 0.795 100 A HN 0.102 nan 8.150 nan 0.000 0.458 101 D N -0.211 120.191 120.400 0.004 0.000 2.289 101 D HA 0.070 4.711 4.640 0.000 0.000 0.207 101 D C 0.586 176.889 176.300 0.006 0.000 0.966 101 D CA 0.243 54.246 54.000 0.005 0.000 0.868 101 D CB -0.194 40.608 40.800 0.003 0.000 0.943 101 D HN 0.397 nan 8.370 nan 0.000 0.514 102 L N 1.631 122.857 121.223 0.004 0.000 2.455 102 L HA 0.073 4.413 4.340 0.000 0.000 0.272 102 L C 1.169 178.045 176.870 0.010 0.000 1.174 102 L CA -0.406 54.435 54.840 0.002 0.000 0.869 102 L CB 0.753 42.809 42.059 -0.005 0.000 1.130 102 L HN -0.123 nan 8.230 nan 0.000 0.474 103 V N 0.621 120.546 119.914 0.018 0.000 6.636 103 V HA 0.345 4.465 4.120 0.000 0.000 0.271 103 V C 0.941 177.061 176.094 0.044 0.000 1.655 103 V CA 0.066 62.384 62.300 0.031 0.000 0.583 103 V CB 0.536 32.382 31.823 0.038 0.000 1.526 103 V HN 0.845 nan 8.190 nan 0.000 0.370 104 N N -1.098 117.645 118.700 0.072 0.000 2.299 104 N HA 0.117 4.857 4.740 0.000 0.000 0.187 104 N C -0.361 175.261 175.510 0.187 0.000 1.099 104 N CA 0.295 53.404 53.050 0.098 0.000 0.867 104 N CB 0.425 38.963 38.487 0.085 0.000 0.974 104 N HN 0.861 nan 8.380 nan 0.000 0.477 105 Y N 0.764 121.072 120.300 0.014 0.000 2.301 105 Y HA 0.320 4.870 4.550 0.000 0.000 0.334 105 Y C -1.464 174.448 175.900 0.020 0.000 1.158 105 Y CA -0.830 57.281 58.100 0.019 0.000 1.266 105 Y CB 0.569 39.044 38.460 0.025 0.000 1.153 105 Y HN -0.040 nan 8.280 nan 0.000 0.453 106 N N 7.234 125.742 118.700 -0.320 0.000 2.642 106 N HA 0.153 4.893 4.740 0.000 0.000 0.308 106 N C -2.540 172.804 175.510 -0.276 0.000 1.914 106 N CA -1.098 51.824 53.050 -0.214 0.000 0.893 106 N CB 1.028 39.458 38.487 -0.096 0.000 1.322 106 N HN 0.465 nan 8.380 nan 0.000 0.490 107 P HA -0.053 nan 4.420 nan 0.000 0.218 107 P C 1.250 178.408 177.300 -0.237 0.000 1.148 107 P CA 0.849 63.748 63.100 -0.336 0.000 0.822 107 P CB 0.633 32.126 31.700 -0.345 0.000 0.784 108 I N -0.468 119.980 120.570 -0.202 0.000 2.729 108 I HA 0.076 4.247 4.170 0.000 0.000 0.256 108 I C 2.525 178.644 176.117 0.005 0.000 1.115 108 I CA 0.793 62.009 61.300 -0.140 0.000 1.446 108 I CB -1.985 35.913 38.000 -0.170 0.000 1.176 108 I HN -0.124 nan 8.210 nan 0.000 0.446 109 A N 1.761 124.575 122.820 -0.010 0.000 1.972 109 A HA -0.216 4.104 4.320 0.000 0.000 0.219 109 A C 2.159 179.756 177.584 0.022 0.000 1.169 109 A CA 1.789 53.850 52.037 0.041 0.000 0.635 109 A CB -0.828 18.170 19.000 -0.003 0.000 0.810 109 A HN 0.668 nan 8.150 nan 0.000 0.446 110 E N -0.411 119.761 120.200 -0.046 0.000 2.204 110 E HA -0.209 4.141 4.350 0.000 0.000 0.195 110 E C 1.289 177.833 176.600 -0.093 0.000 0.990 110 E CA 1.106 57.468 56.400 -0.063 0.000 0.821 110 E CB -0.184 29.466 29.700 -0.083 0.000 0.750 110 E HN 0.330 nan 8.360 nan 0.000 0.477 111 K N 0.381 120.688 120.400 -0.155 0.000 2.365 111 K HA -0.043 4.277 4.320 0.000 0.000 0.199 111 K C 1.085 177.438 176.600 -0.412 0.000 1.045 111 K CA 0.821 56.920 56.287 -0.313 0.000 0.962 111 K CB -0.005 32.221 32.500 -0.455 0.000 0.759 111 K HN 0.477 nan 8.250 nan 0.000 0.469 112 H N -0.630 118.407 119.070 -0.056 0.000 2.592 112 H HA 0.126 4.682 4.556 0.000 0.000 0.279 112 H C 0.066 175.373 175.328 -0.036 0.000 1.089 112 H CA -0.398 55.623 56.048 -0.044 0.000 1.150 112 H CB 0.376 30.110 29.762 -0.047 0.000 1.575 112 H HN -0.165 nan 8.280 nan 0.000 0.547 113 V N 2.623 122.558 119.914 0.034 0.000 2.763 113 V HA -0.084 4.036 4.120 0.000 0.000 0.306 113 V C 0.572 176.674 176.094 0.012 0.000 1.059 113 V CA 0.340 62.651 62.300 0.018 0.000 1.138 113 V CB 0.230 32.050 31.823 -0.005 0.000 0.940 113 V HN 0.670 nan 8.190 nan 0.000 0.489 114 N N 3.322 122.029 118.700 0.013 0.000 2.753 114 N HA -0.156 4.584 4.740 0.000 0.000 0.251 114 N C 0.108 175.628 175.510 0.017 0.000 1.097 114 N CA 1.298 54.354 53.050 0.010 0.000 0.786 114 N CB -1.280 37.208 38.487 0.002 0.000 1.137 114 N HN 1.044 nan 8.380 nan 0.000 0.566 115 G N -1.320 107.500 108.800 0.034 0.000 3.195 115 G HA2 0.752 4.712 3.960 0.000 0.000 0.217 115 G HA3 0.752 4.712 3.960 0.000 0.000 0.217 115 G C -0.509 174.413 174.900 0.037 0.000 1.166 115 G CA 0.479 45.606 45.100 0.045 0.000 0.812 115 G HN 0.361 nan 8.290 nan 0.000 0.617 116 T N -2.616 111.959 114.554 0.034 0.000 2.896 116 T HA 0.751 5.101 4.350 0.000 0.000 0.297 116 T C -0.676 173.961 174.700 -0.105 0.000 1.108 116 T CA -0.667 61.422 62.100 -0.019 0.000 1.004 116 T CB 2.013 70.869 68.868 -0.019 0.000 1.159 116 T HN 0.436 nan 8.240 nan 0.000 0.499 117 M N 2.080 121.590 119.600 -0.150 0.000 2.457 117 M HA 0.460 4.940 4.480 0.000 0.000 0.300 117 M C 0.211 176.430 176.300 -0.134 0.000 1.141 117 M CA -0.834 54.318 55.300 -0.247 0.000 0.901 117 M CB 2.852 35.272 32.600 -0.301 0.000 1.687 117 M HN 1.014 nan 8.290 nan 0.000 0.449 118 T N -0.906 113.580 114.554 -0.114 0.000 2.828 118 T HA 0.358 4.708 4.350 0.000 0.000 0.290 118 T C 1.075 175.744 174.700 -0.052 0.000 1.019 118 T CA -0.699 61.367 62.100 -0.057 0.000 1.031 118 T CB 0.748 69.601 68.868 -0.025 0.000 1.001 118 T HN 0.654 nan 8.240 nan 0.000 0.531 119 L N 1.075 122.284 121.223 -0.023 0.000 2.131 119 L HA -0.051 4.289 4.340 0.000 0.000 0.210 119 L C 3.110 179.977 176.870 -0.004 0.000 1.092 119 L CA 1.503 56.332 54.840 -0.019 0.000 0.759 119 L CB -0.956 41.103 42.059 0.000 0.000 0.903 119 L HN 0.970 nan 8.230 nan 0.000 0.435 120 A N -0.048 122.805 122.820 0.054 0.000 1.877 120 A HA -0.229 4.092 4.320 0.000 0.000 0.216 120 A C 2.166 179.754 177.584 0.006 0.000 1.186 120 A CA 1.699 53.823 52.037 0.144 0.000 0.620 120 A CB -0.405 18.724 19.000 0.215 0.000 0.822 120 A HN 0.448 nan 8.150 nan 0.000 0.443 121 E N -0.286 119.893 120.200 -0.034 0.000 2.110 121 E HA -0.133 4.217 4.350 0.000 0.000 0.193 121 E C 1.942 178.451 176.600 -0.152 0.000 0.988 121 E CA 1.090 57.435 56.400 -0.092 0.000 0.804 121 E CB -0.276 29.344 29.700 -0.134 0.000 0.745 121 E HN 0.625 nan 8.360 nan 0.000 0.458 122 L N 0.599 121.734 121.223 -0.147 0.000 2.056 122 L HA -0.167 4.173 4.340 0.000 0.000 0.207 122 L C 2.526 179.270 176.870 -0.211 0.000 1.078 122 L CA 0.843 55.596 54.840 -0.146 0.000 0.749 122 L CB -0.251 41.744 42.059 -0.106 0.000 0.901 122 L HN 0.037 nan 8.230 nan 0.000 0.433 123 S N -0.013 115.499 115.700 -0.314 0.000 2.356 123 S HA -0.193 4.277 4.470 0.000 0.000 0.223 123 S C 2.205 176.314 174.600 -0.818 0.000 1.032 123 S CA 1.292 59.153 58.200 -0.565 0.000 1.005 123 S CB -0.374 62.355 63.200 -0.785 0.000 0.867 123 S HN 0.500 nan 8.310 nan 0.000 0.449 124 A N 1.492 123.772 122.820 -0.899 0.000 1.933 124 A HA 0.135 4.455 4.320 0.000 0.000 0.218 124 A C 2.341 179.791 177.584 -0.223 0.000 1.175 124 A CA 1.682 53.279 52.037 -0.733 0.000 0.628 124 A CB -1.034 17.751 19.000 -0.359 0.000 0.814 124 A HN 0.511 nan 8.150 nan 0.000 0.444 125 A N -0.124 122.622 122.820 -0.124 0.000 1.898 125 A HA 0.190 4.511 4.320 0.000 0.000 0.216 125 A C 2.511 180.126 177.584 0.053 0.000 1.181 125 A CA 2.016 54.075 52.037 0.038 0.000 0.620 125 A CB -1.016 17.958 19.000 -0.043 0.000 0.819 125 A HN 1.016 nan 8.150 nan 0.000 0.442 126 A N -0.309 122.481 122.820 -0.051 0.000 1.877 126 A HA -0.032 4.288 4.320 0.000 0.000 0.216 126 A C 2.200 179.777 177.584 -0.011 0.000 1.186 126 A CA 1.558 53.585 52.037 -0.018 0.000 0.620 126 A CB -0.568 18.400 19.000 -0.053 0.000 0.822 126 A HN 0.464 nan 8.150 nan 0.000 0.443 127 L N -1.384 119.784 121.223 -0.092 0.000 2.068 127 L HA -0.156 4.184 4.340 0.000 0.000 0.204 127 L C 2.782 179.632 176.870 -0.035 0.000 1.076 127 L CA 1.386 56.193 54.840 -0.054 0.000 0.753 127 L CB -0.433 41.572 42.059 -0.091 0.000 0.910 127 L HN 0.469 nan 8.230 nan 0.000 0.439 128 Q N -1.768 117.989 119.800 -0.071 0.000 2.376 128 Q HA -0.020 4.320 4.340 0.000 0.000 0.206 128 Q C 1.098 176.841 176.000 -0.428 0.000 0.921 128 Q CA 0.800 56.478 55.803 -0.209 0.000 0.911 128 Q CB 0.452 29.050 28.738 -0.233 0.000 1.032 128 Q HN 0.497 nan 8.270 nan 0.000 0.510 129 Y N -1.257 119.061 120.300 0.030 0.000 2.453 129 Y HA 0.245 4.795 4.550 -0.000 0.000 0.247 129 Y C 0.792 176.786 175.900 0.156 0.000 1.124 129 Y CA -0.191 57.956 58.100 0.078 0.000 1.243 129 Y CB 1.201 39.683 38.460 0.038 0.000 1.213 129 Y HN -0.176 nan 8.280 nan 0.000 0.523 130 S N 1.432 117.259 115.700 0.212 0.000 3.698 130 S HA -0.213 4.257 4.470 0.000 0.000 0.338 130 S C -0.201 174.576 174.600 0.295 0.000 1.089 130 S CA 0.565 58.886 58.200 0.200 0.000 0.991 130 S CB -1.293 61.997 63.200 0.150 0.000 0.909 130 S HN 0.570 nan 8.310 nan 0.000 0.485 131 D N 0.792 121.326 120.400 0.222 0.000 2.401 131 D HA 0.137 4.777 4.640 0.000 0.000 0.254 131 D C 1.214 177.588 176.300 0.123 0.000 1.192 131 D CA -0.100 53.989 54.000 0.148 0.000 0.885 131 D CB 0.417 41.242 40.800 0.041 0.000 1.147 131 D HN 0.339 nan 8.370 nan 0.000 0.478 132 N N 2.003 120.796 118.700 0.154 0.000 2.270 132 N HA -0.095 4.645 4.740 0.000 0.000 0.181 132 N C 1.487 177.031 175.510 0.058 0.000 1.016 132 N CA 0.830 53.944 53.050 0.108 0.000 0.870 132 N CB 0.054 38.619 38.487 0.130 0.000 0.979 132 N HN 0.422 nan 8.380 nan 0.000 0.431 133 T N 0.510 115.086 114.554 0.037 0.000 2.777 133 T HA -0.023 4.327 4.350 0.000 0.000 0.266 133 T C 1.931 176.634 174.700 0.004 0.000 1.040 133 T CA 1.242 63.351 62.100 0.015 0.000 1.141 133 T CB -0.313 68.555 68.868 0.002 0.000 0.868 133 T HN 0.292 nan 8.240 nan 0.000 0.444 134 A N 1.716 124.535 122.820 -0.003 0.000 1.883 134 A HA -0.144 4.176 4.320 0.000 0.000 0.217 134 A C 2.267 179.841 177.584 -0.016 0.000 1.186 134 A CA 2.137 54.160 52.037 -0.023 0.000 0.624 134 A CB -0.755 18.224 19.000 -0.036 0.000 0.822 134 A HN 0.443 nan 8.150 nan 0.000 0.444 135 M N 0.581 120.186 119.600 0.007 0.000 2.108 135 M HA -0.162 4.318 4.480 0.000 0.000 0.261 135 M C 1.395 177.705 176.300 0.017 0.000 1.066 135 M CA 2.126 57.436 55.300 0.016 0.000 1.107 135 M CB -0.855 31.769 32.600 0.040 0.000 1.356 135 M HN 0.393 nan 8.290 nan 0.000 0.406 136 N N 0.298 119.010 118.700 0.019 0.000 2.149 136 N HA -0.143 4.597 4.740 0.000 0.000 0.188 136 N C 1.507 177.022 175.510 0.008 0.000 1.019 136 N CA 1.188 54.249 53.050 0.018 0.000 0.857 136 N CB -0.338 38.160 38.487 0.018 0.000 0.997 136 N HN 0.382 nan 8.380 nan 0.000 0.426 137 K N 0.839 121.238 120.400 -0.002 0.000 2.097 137 K HA 0.052 4.372 4.320 0.000 0.000 0.205 137 K C 2.138 178.730 176.600 -0.012 0.000 1.050 137 K CA 0.365 56.645 56.287 -0.010 0.000 0.938 137 K CB -0.482 32.004 32.500 -0.023 0.000 0.718 137 K HN 0.272 nan 8.250 nan 0.000 0.442 138 L N 0.493 121.706 121.223 -0.016 0.000 2.017 138 L HA -0.139 4.201 4.340 0.000 0.000 0.208 138 L C 2.452 179.321 176.870 -0.001 0.000 1.073 138 L CA 1.095 55.924 54.840 -0.018 0.000 0.745 138 L CB -0.545 41.499 42.059 -0.024 0.000 0.894 138 L HN 0.049 nan 8.230 nan 0.000 0.432 139 I N 0.186 120.765 120.570 0.015 0.000 2.163 139 I HA -0.306 3.864 4.170 0.000 0.000 0.243 139 I C 2.834 178.964 176.117 0.022 0.000 1.085 139 I CA 1.298 62.616 61.300 0.030 0.000 1.347 139 I CB -0.471 37.553 38.000 0.040 0.000 1.044 139 I HN 0.215 nan 8.210 nan 0.000 0.408 140 A N 0.202 123.030 122.820 0.014 0.000 1.933 140 A HA -0.285 4.035 4.320 0.000 0.000 0.218 140 A C 2.233 179.822 177.584 0.008 0.000 1.175 140 A CA 1.910 53.954 52.037 0.012 0.000 0.628 140 A CB -0.628 18.376 19.000 0.007 0.000 0.814 140 A HN 0.456 nan 8.150 nan 0.000 0.444 141 Q N 0.048 119.849 119.800 0.001 0.000 2.226 141 Q HA -0.033 4.307 4.340 0.000 0.000 0.204 141 Q C 1.372 177.371 176.000 -0.002 0.000 0.975 141 Q CA 1.559 57.360 55.803 -0.004 0.000 0.866 141 Q CB -0.529 28.201 28.738 -0.013 0.000 0.915 141 Q HN 0.638 nan 8.270 nan 0.000 0.440 142 L N -1.376 119.849 121.223 0.003 0.000 2.592 142 L HA 0.343 4.684 4.340 0.000 0.000 0.227 142 L C 1.072 177.958 176.870 0.027 0.000 1.127 142 L CA 0.307 55.153 54.840 0.010 0.000 0.884 142 L CB 0.041 42.106 42.059 0.011 0.000 1.065 142 L HN 0.442 nan 8.230 nan 0.000 0.457 143 G N -0.183 108.632 108.800 0.024 0.000 2.132 143 G HA2 -0.025 3.935 3.960 0.000 0.000 0.234 143 G HA3 -0.025 3.935 3.960 0.000 0.000 0.234 143 G C 0.532 175.452 174.900 0.034 0.000 0.989 143 G CA -0.036 45.081 45.100 0.028 0.000 0.676 143 G HN 0.857 nan 8.290 nan 0.000 0.522 144 G N -1.782 107.040 108.800 0.037 0.000 2.479 144 G HA2 0.305 4.265 3.960 0.000 0.000 0.686 144 G HA3 0.305 4.265 3.960 0.000 0.000 0.686 144 G C -1.163 173.772 174.900 0.059 0.000 1.295 144 G CA 0.146 45.271 45.100 0.041 0.000 0.922 144 G HN 0.458 nan 8.290 nan 0.000 0.582 145 P HA -0.046 nan 4.420 nan 0.000 0.216 145 P C 2.074 179.440 177.300 0.111 0.000 1.150 145 P CA 2.303 65.454 63.100 0.085 0.000 0.843 145 P CB -0.113 31.622 31.700 0.059 0.000 0.787 146 G N -0.493 108.358 108.800 0.086 0.000 2.462 146 G HA2 -0.209 3.752 3.960 0.000 0.000 0.220 146 G HA3 -0.209 3.752 3.960 0.000 0.000 0.220 146 G C 1.733 176.698 174.900 0.109 0.000 1.121 146 G CA 0.876 46.031 45.100 0.093 0.000 0.758 146 G HN 0.379 nan 8.290 nan 0.000 0.559 147 G N 0.353 109.212 108.800 0.098 0.000 2.422 147 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 147 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 147 G C 1.722 176.705 174.900 0.138 0.000 1.140 147 G CA 1.111 46.270 45.100 0.100 0.000 0.775 147 G HN 0.322 nan 8.290 nan 0.000 0.545 148 V N 1.098 121.109 119.914 0.161 0.000 2.307 148 V HA -0.163 3.957 4.120 0.000 0.000 0.245 148 V C 3.105 179.352 176.094 0.255 0.000 1.045 148 V CA 2.274 64.700 62.300 0.209 0.000 1.024 148 V CB -1.100 30.880 31.823 0.261 0.000 0.651 148 V HN 0.354 nan 8.190 nan 0.000 0.449 149 T N 0.780 115.530 114.554 0.327 0.000 2.720 149 T HA -0.195 4.155 4.350 0.000 0.000 0.268 149 T C 2.108 176.911 174.700 0.173 0.000 1.037 149 T CA 1.725 64.024 62.100 0.331 0.000 1.144 149 T CB -0.499 68.529 68.868 0.267 0.000 0.864 149 T HN 0.574 nan 8.240 nan 0.000 0.444 150 A N 1.195 124.103 122.820 0.146 0.000 1.908 150 A HA -0.069 4.251 4.320 0.000 0.000 0.218 150 A C 2.022 179.667 177.584 0.103 0.000 1.181 150 A CA 1.546 53.647 52.037 0.107 0.000 0.627 150 A CB -0.994 18.068 19.000 0.103 0.000 0.818 150 A HN 0.492 nan 8.150 nan 0.000 0.445 151 F N 1.105 121.051 119.950 -0.007 0.000 2.134 151 F HA -0.053 4.475 4.527 0.000 0.000 0.299 151 F C 2.486 178.240 175.800 -0.077 0.000 1.097 151 F CA 1.071 59.047 58.000 -0.039 0.000 1.264 151 F CB -0.627 38.342 39.000 -0.052 0.000 1.001 151 F HN 0.252 nan 8.300 nan 0.000 0.479 152 A N 1.171 123.832 122.820 -0.265 0.000 1.892 152 A HA -0.217 4.104 4.320 0.000 0.000 0.218 152 A C 2.356 179.784 177.584 -0.259 0.000 1.188 152 A CA 1.772 53.573 52.037 -0.393 0.000 0.631 152 A CB -0.689 18.099 19.000 -0.354 0.000 0.822 152 A HN 0.366 nan 8.150 nan 0.000 0.447 153 R N -0.472 119.959 120.500 -0.114 0.000 2.081 153 R HA -0.076 4.264 4.340 0.000 0.000 0.235 153 R C 2.390 178.623 176.300 -0.111 0.000 1.131 153 R CA 1.395 57.454 56.100 -0.068 0.000 0.960 153 R CB -1.255 29.041 30.300 -0.006 0.000 0.856 153 R HN 0.546 nan 8.270 nan 0.000 0.436 154 A N 1.751 124.483 122.820 -0.147 0.000 2.019 154 A HA -0.113 4.207 4.320 0.000 0.000 0.219 154 A C 2.044 179.512 177.584 -0.193 0.000 1.164 154 A CA 1.423 53.380 52.037 -0.135 0.000 0.644 154 A CB -0.545 18.404 19.000 -0.085 0.000 0.805 154 A HN 0.478 nan 8.150 nan 0.000 0.449 155 I N -5.276 115.095 120.570 -0.332 0.000 3.875 155 I HA 0.516 4.686 4.170 0.000 0.000 0.329 155 I C 1.041 177.053 176.117 -0.174 0.000 1.295 155 I CA 0.566 61.696 61.300 -0.283 0.000 1.129 155 I CB 0.005 37.742 38.000 -0.440 0.000 1.008 155 I HN 0.315 nan 8.210 nan 0.000 0.413 156 G N 1.497 110.214 108.800 -0.137 0.000 2.141 156 G HA2 -0.256 3.704 3.960 0.000 0.000 0.231 156 G HA3 -0.256 3.704 3.960 0.000 0.000 0.231 156 G C -0.251 174.614 174.900 -0.058 0.000 0.984 156 G CA 0.188 45.242 45.100 -0.077 0.000 0.660 156 G HN 0.559 nan 8.290 nan 0.000 0.525 157 D N 0.755 121.108 120.400 -0.078 0.000 2.380 157 D HA 0.399 5.040 4.640 0.000 0.000 0.230 157 D C 1.163 177.476 176.300 0.021 0.000 1.154 157 D CA -0.287 53.700 54.000 -0.023 0.000 0.859 157 D CB 0.526 41.300 40.800 -0.043 0.000 1.045 157 D HN 0.491 nan 8.370 nan 0.000 0.495 158 E N 1.536 121.759 120.200 0.037 0.000 2.474 158 E HA 0.039 4.389 4.350 0.000 0.000 0.195 158 E C 0.757 177.401 176.600 0.073 0.000 1.039 158 E CA 0.225 56.653 56.400 0.046 0.000 0.881 158 E CB 0.735 30.452 29.700 0.027 0.000 0.970 158 E HN 0.398 nan 8.360 nan 0.000 0.486 159 T N 0.342 114.960 114.554 0.106 0.000 3.071 159 T HA 0.042 4.393 4.350 0.000 0.000 0.239 159 T C 0.343 175.135 174.700 0.153 0.000 0.997 159 T CA -0.384 61.783 62.100 0.112 0.000 1.134 159 T CB -0.107 68.826 68.868 0.108 0.000 0.928 159 T HN 0.097 nan 8.240 nan 0.000 0.453 160 F N 5.262 125.239 119.950 0.045 0.000 2.635 160 F HA 0.137 4.664 4.527 0.000 0.000 0.379 160 F C 0.587 176.414 175.800 0.045 0.000 1.094 160 F CA -0.315 57.719 58.000 0.057 0.000 1.300 160 F CB 0.368 39.404 39.000 0.059 0.000 1.035 160 F HN 0.072 nan 8.300 nan 0.000 0.581 161 R N 6.115 126.350 120.500 -0.442 0.000 2.533 161 R HA 0.661 5.001 4.340 0.000 0.000 0.288 161 R C -2.372 173.626 176.300 -0.505 0.000 1.039 161 R CA -1.210 54.730 56.100 -0.265 0.000 0.909 161 R CB 1.388 31.629 30.300 -0.097 0.000 1.195 161 R HN 0.637 nan 8.270 nan 0.000 0.438 162 L N 2.568 123.656 121.223 -0.226 0.000 2.313 162 L HA 0.414 4.754 4.340 0.000 0.000 0.283 162 L C -0.274 176.586 176.870 -0.017 0.000 1.013 162 L CA 0.142 54.911 54.840 -0.119 0.000 0.816 162 L CB 1.676 43.791 42.059 0.094 0.000 1.236 162 L HN 0.822 nan 8.230 nan 0.000 0.419 163 D N 3.281 123.659 120.400 -0.037 0.000 2.469 163 D HA 0.187 4.827 4.640 0.000 0.000 0.240 163 D C 0.276 176.575 176.300 -0.001 0.000 1.087 163 D CA 0.215 54.207 54.000 -0.014 0.000 0.876 163 D CB 1.104 41.884 40.800 -0.033 0.000 1.160 163 D HN 0.431 nan 8.370 nan 0.000 0.497 164 R N 0.389 120.887 120.500 -0.004 0.000 2.888 164 R HA 0.416 4.757 4.340 0.000 0.000 0.264 164 R C -0.025 176.284 176.300 0.016 0.000 1.045 164 R CA -0.529 55.574 56.100 0.005 0.000 0.962 164 R CB 1.902 32.200 30.300 -0.003 0.000 1.210 164 R HN -0.060 nan 8.270 nan 0.000 0.479 165 T N -1.683 112.882 114.554 0.019 0.000 2.849 165 T HA 0.309 4.659 4.350 0.000 0.000 0.276 165 T C 0.075 174.790 174.700 0.024 0.000 0.971 165 T CA -0.977 61.138 62.100 0.025 0.000 0.949 165 T CB 0.818 69.700 68.868 0.023 0.000 1.093 165 T HN 0.236 nan 8.240 nan 0.000 0.545 166 E N 1.966 122.184 120.200 0.029 0.000 2.366 166 E HA 0.208 4.558 4.350 0.000 0.000 0.266 166 E C -1.566 175.052 176.600 0.030 0.000 1.051 166 E CA -2.179 54.241 56.400 0.033 0.000 0.884 166 E CB 1.039 30.766 29.700 0.044 0.000 1.006 166 E HN 0.515 nan 8.360 nan 0.000 0.417 167 P HA -0.013 nan 4.420 nan 0.000 0.257 167 P C 0.980 178.292 177.300 0.019 0.000 1.241 167 P CA 0.575 63.693 63.100 0.030 0.000 0.816 167 P CB 0.155 31.875 31.700 0.033 0.000 1.150 168 T N -1.283 113.281 114.554 0.016 0.000 3.072 168 T HA -0.103 4.247 4.350 0.000 0.000 0.266 168 T C 1.693 176.396 174.700 0.004 0.000 1.127 168 T CA 0.699 62.806 62.100 0.011 0.000 1.107 168 T CB -1.274 67.600 68.868 0.009 0.000 0.910 168 T HN 0.088 nan 8.240 nan 0.000 0.513 169 L N -0.170 121.055 121.223 0.002 0.000 2.549 169 L HA 0.257 4.597 4.340 0.000 0.000 0.229 169 L C 1.279 178.139 176.870 -0.017 0.000 1.158 169 L CA 1.187 56.020 54.840 -0.011 0.000 0.842 169 L CB -0.932 41.121 42.059 -0.009 0.000 0.952 169 L HN 0.096 nan 8.230 nan 0.000 0.452 170 N N -0.143 118.554 118.700 -0.004 0.000 2.235 170 N HA 0.016 4.756 4.740 0.000 0.000 0.209 170 N C 1.351 176.871 175.510 0.016 0.000 1.122 170 N CA 0.879 53.928 53.050 -0.002 0.000 0.845 170 N CB 0.117 38.604 38.487 -0.000 0.000 1.004 170 N HN 0.631 nan 8.380 nan 0.000 0.499 171 T N -1.399 113.168 114.554 0.021 0.000 2.833 171 T HA -0.035 4.316 4.350 0.000 0.000 0.269 171 T C 1.309 176.073 174.700 0.107 0.000 1.054 171 T CA 0.928 63.062 62.100 0.057 0.000 1.135 171 T CB -0.209 68.687 68.868 0.046 0.000 0.869 171 T HN 0.236 nan 8.240 nan 0.000 0.466 172 A N 0.762 123.602 122.820 0.033 0.000 2.822 172 A HA -0.133 4.187 4.320 0.000 0.000 0.287 172 A C 0.357 177.873 177.584 -0.114 0.000 1.479 172 A CA 0.634 52.669 52.037 -0.004 0.000 0.779 172 A CB -2.755 16.278 19.000 0.056 0.000 1.022 172 A HN 0.749 nan 8.150 nan 0.000 0.532 173 I N 0.526 121.003 120.570 -0.154 0.000 2.598 173 I HA 0.172 4.343 4.170 0.000 0.000 0.284 173 I C -1.678 174.174 176.117 -0.442 0.000 1.140 173 I CA -1.663 59.414 61.300 -0.372 0.000 1.420 173 I CB 0.451 38.367 38.000 -0.141 0.000 1.387 173 I HN 0.127 nan 8.210 nan 0.000 0.553 174 P HA 0.024 nan 4.420 nan 0.000 0.264 174 P C 0.845 177.983 177.300 -0.269 0.000 1.183 174 P CA 0.687 63.536 63.100 -0.418 0.000 0.763 174 P CB 0.628 32.078 31.700 -0.416 0.000 0.807 175 G N 1.996 110.663 108.800 -0.222 0.000 2.225 175 G HA2 -0.239 3.722 3.960 0.000 0.000 0.254 175 G HA3 -0.239 3.722 3.960 0.000 0.000 0.254 175 G C 0.223 175.041 174.900 -0.137 0.000 0.988 175 G CA 0.058 45.059 45.100 -0.164 0.000 0.625 175 G HN 0.640 nan 8.290 nan 0.000 0.527 176 D N 1.549 121.861 120.400 -0.146 0.000 2.343 176 D HA 0.407 5.047 4.640 0.000 0.000 0.255 176 D C -0.142 176.093 176.300 -0.107 0.000 1.187 176 D CA -1.508 52.425 54.000 -0.112 0.000 0.875 176 D CB 1.419 42.154 40.800 -0.108 0.000 1.136 176 D HN 0.207 nan 8.370 nan 0.000 0.469 177 P HA -0.002 nan 4.420 nan 0.000 0.236 177 P C 0.094 177.343 177.300 -0.084 0.000 1.177 177 P CA 0.112 63.163 63.100 -0.082 0.000 0.773 177 P CB 0.392 32.054 31.700 -0.063 0.000 0.878 178 R N 1.862 122.315 120.500 -0.079 0.000 2.570 178 R HA 0.017 4.357 4.340 0.000 0.000 0.277 178 R C 0.207 176.444 176.300 -0.107 0.000 1.039 178 R CA 0.293 56.345 56.100 -0.080 0.000 1.065 178 R CB -0.419 29.845 30.300 -0.060 0.000 0.964 178 R HN 0.138 nan 8.270 nan 0.000 0.428 179 D N 0.391 120.707 120.400 -0.140 0.000 2.746 179 D HA -0.148 4.492 4.640 0.000 0.000 0.236 179 D C -0.252 175.926 176.300 -0.203 0.000 1.129 179 D CA 1.697 55.586 54.000 -0.186 0.000 0.691 179 D CB -1.096 39.633 40.800 -0.120 0.000 1.077 179 D HN 0.737 nan 8.370 nan 0.000 0.432 180 T N -3.732 110.699 114.554 -0.205 0.000 2.930 180 T HA 0.747 5.098 4.350 0.000 0.000 0.290 180 T C 0.045 174.668 174.700 -0.128 0.000 1.052 180 T CA -0.445 61.569 62.100 -0.143 0.000 1.017 180 T CB 3.536 72.351 68.868 -0.089 0.000 1.137 180 T HN 0.047 nan 8.240 nan 0.000 0.511 181 T N -0.020 114.543 114.554 0.016 0.000 2.681 181 T HA 0.724 5.074 4.350 0.000 0.000 0.296 181 T C -0.897 173.955 174.700 0.253 0.000 1.157 181 T CA -0.223 61.954 62.100 0.128 0.000 1.025 181 T CB 1.355 70.348 68.868 0.207 0.000 1.441 181 T HN 1.211 nan 8.240 nan 0.000 0.504 182 T N 0.192 114.895 114.554 0.248 0.000 2.925 182 T HA 0.578 4.928 4.350 0.000 0.000 0.285 182 T C -2.117 172.720 174.700 0.228 0.000 1.021 182 T CA -1.733 60.535 62.100 0.279 0.000 1.042 182 T CB 1.287 70.259 68.868 0.174 0.000 1.037 182 T HN 0.274 nan 8.240 nan 0.000 0.481 183 P HA -0.098 nan 4.420 nan 0.000 0.215 183 P C 1.690 178.969 177.300 -0.035 0.000 1.153 183 P CA 0.847 63.901 63.100 -0.077 0.000 0.853 183 P CB 0.071 31.700 31.700 -0.119 0.000 0.788 184 R N -0.104 120.410 120.500 0.023 0.000 2.083 184 R HA -0.144 4.196 4.340 0.000 0.000 0.237 184 R C 2.063 178.378 176.300 0.025 0.000 1.137 184 R CA 1.933 58.043 56.100 0.017 0.000 0.951 184 R CB -0.904 29.413 30.300 0.030 0.000 0.851 184 R HN 0.084 nan 8.270 nan 0.000 0.434 185 A N 0.598 123.454 122.820 0.059 0.000 1.898 185 A HA -0.181 4.139 4.320 0.000 0.000 0.216 185 A C 2.057 179.686 177.584 0.074 0.000 1.181 185 A CA 1.452 53.532 52.037 0.072 0.000 0.620 185 A CB -0.414 18.651 19.000 0.108 0.000 0.819 185 A HN 0.401 nan 8.150 nan 0.000 0.442 186 M N 0.055 119.708 119.600 0.089 0.000 2.175 186 M HA 0.072 4.553 4.480 0.000 0.000 0.264 186 M C 2.107 178.414 176.300 0.012 0.000 1.063 186 M CA 1.416 56.770 55.300 0.089 0.000 1.119 186 M CB -0.584 32.088 32.600 0.120 0.000 1.377 186 M HN 0.373 nan 8.290 nan 0.000 0.415 187 A N -0.666 122.135 122.820 -0.033 0.000 1.877 187 A HA -0.224 4.097 4.320 0.000 0.000 0.216 187 A C 2.075 179.639 177.584 -0.033 0.000 1.186 187 A CA 1.972 53.979 52.037 -0.051 0.000 0.620 187 A CB -0.907 18.053 19.000 -0.066 0.000 0.822 187 A HN 0.580 nan 8.150 nan 0.000 0.443 188 Q N -0.320 119.469 119.800 -0.017 0.000 2.061 188 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 188 Q C 2.044 178.034 176.000 -0.017 0.000 0.984 188 Q CA 2.739 58.532 55.803 -0.017 0.000 0.846 188 Q CB -0.983 27.751 28.738 -0.007 0.000 0.902 188 Q HN 0.547 nan 8.270 nan 0.000 0.421 189 T N 0.914 115.464 114.554 -0.007 0.000 2.746 189 T HA -0.136 4.214 4.350 0.000 0.000 0.267 189 T C 1.580 176.277 174.700 -0.005 0.000 1.039 189 T CA 1.234 63.324 62.100 -0.017 0.000 1.142 189 T CB -0.415 68.444 68.868 -0.015 0.000 0.866 189 T HN 0.250 nan 8.240 nan 0.000 0.444 190 L N 1.329 122.554 121.223 0.004 0.000 2.083 190 L HA 0.017 4.357 4.340 0.000 0.000 0.209 190 L C 2.489 179.349 176.870 -0.016 0.000 1.083 190 L CA 1.690 56.534 54.840 0.007 0.000 0.752 190 L CB -0.542 41.517 42.059 0.000 0.000 0.899 190 L HN 0.084 nan 8.230 nan 0.000 0.433 191 R N -0.934 119.544 120.500 -0.037 0.000 2.073 191 R HA -0.195 4.145 4.340 0.000 0.000 0.234 191 R C 2.263 178.542 176.300 -0.036 0.000 1.134 191 R CA 1.963 58.032 56.100 -0.053 0.000 0.952 191 R CB -0.237 30.029 30.300 -0.058 0.000 0.850 191 R HN 0.536 nan 8.270 nan 0.000 0.433 192 Q N 0.168 119.953 119.800 -0.025 0.000 2.096 192 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 192 Q C 2.256 178.251 176.000 -0.008 0.000 0.982 192 Q CA 1.648 57.440 55.803 -0.018 0.000 0.850 192 Q CB -0.070 28.654 28.738 -0.023 0.000 0.901 192 Q HN 0.393 nan 8.270 nan 0.000 0.422 193 L N -0.131 121.099 121.223 0.012 0.000 2.072 193 L HA -0.128 4.213 4.340 0.000 0.000 0.205 193 L C 2.543 179.435 176.870 0.037 0.000 1.079 193 L CA 1.580 56.449 54.840 0.049 0.000 0.752 193 L CB -0.473 41.638 42.059 0.085 0.000 0.906 193 L HN 0.399 nan 8.230 nan 0.000 0.436 194 T N -4.078 110.491 114.554 0.025 0.000 3.040 194 T HA 0.153 4.503 4.350 0.000 0.000 0.252 194 T C 1.488 176.208 174.700 0.032 0.000 1.064 194 T CA 0.178 62.306 62.100 0.048 0.000 1.110 194 T CB 0.181 69.089 68.868 0.066 0.000 0.921 194 T HN 0.187 nan 8.240 nan 0.000 0.480 195 L N -0.112 121.098 121.223 -0.022 0.000 2.878 195 L HA 0.518 4.858 4.340 0.000 0.000 0.253 195 L C 1.535 178.336 176.870 -0.114 0.000 1.135 195 L CA -0.179 54.636 54.840 -0.042 0.000 0.943 195 L CB 0.451 42.477 42.059 -0.056 0.000 1.307 195 L HN 0.402 nan 8.230 nan 0.000 0.545 196 G N -1.523 107.200 108.800 -0.130 0.000 3.008 196 G HA2 0.244 4.205 3.960 0.000 0.000 0.181 196 G HA3 0.244 4.205 3.960 0.000 0.000 0.181 196 G C -0.563 174.127 174.900 -0.349 0.000 1.309 196 G CA -0.254 44.736 45.100 -0.183 0.000 1.009 196 G HN 0.209 nan 8.290 nan 0.000 0.584 197 H N -0.522 118.555 119.070 0.012 0.000 2.475 197 H HA 0.442 4.998 4.556 0.000 0.000 0.276 197 H C 1.798 177.139 175.328 0.021 0.000 1.126 197 H CA 0.246 56.303 56.048 0.016 0.000 1.023 197 H CB 0.983 30.751 29.762 0.009 0.000 1.669 197 H HN 0.428 nan 8.280 nan 0.000 0.573 198 A N 0.394 123.260 122.820 0.077 0.000 1.933 198 A HA -0.002 4.319 4.320 0.000 0.000 0.218 198 A C 0.747 178.404 177.584 0.123 0.000 1.175 198 A CA 0.967 53.048 52.037 0.073 0.000 0.628 198 A CB -0.039 18.987 19.000 0.043 0.000 0.814 198 A HN 0.288 nan 8.150 nan 0.000 0.444 199 L N -1.793 119.493 121.223 0.104 0.000 2.322 199 L HA 0.588 4.928 4.340 0.000 0.000 0.269 199 L C 0.966 177.879 176.870 0.071 0.000 1.012 199 L CA -0.944 53.954 54.840 0.098 0.000 0.815 199 L CB 1.420 43.527 42.059 0.080 0.000 1.295 199 L HN 0.251 nan 8.230 nan 0.000 0.438 200 G N -0.047 108.789 108.800 0.060 0.000 2.630 200 G HA2 -0.003 3.958 3.960 0.000 0.000 0.236 200 G HA3 -0.003 3.958 3.960 0.000 0.000 0.236 200 G C 0.661 175.575 174.900 0.023 0.000 1.248 200 G CA -0.061 45.068 45.100 0.048 0.000 0.844 200 G HN 0.806 nan 8.290 nan 0.000 0.588 201 E N 0.018 120.232 120.200 0.023 0.000 2.085 201 E HA -0.138 4.212 4.350 0.000 0.000 0.194 201 E C 2.540 179.123 176.600 -0.029 0.000 0.994 201 E CA 2.188 58.587 56.400 -0.001 0.000 0.801 201 E CB -0.560 29.146 29.700 0.011 0.000 0.743 201 E HN 0.438 nan 8.360 nan 0.000 0.453 202 T N 0.420 114.956 114.554 -0.031 0.000 2.746 202 T HA -0.147 4.203 4.350 0.000 0.000 0.267 202 T C 1.695 176.343 174.700 -0.088 0.000 1.039 202 T CA 1.531 63.596 62.100 -0.059 0.000 1.142 202 T CB -0.230 68.609 68.868 -0.050 0.000 0.866 202 T HN 0.177 nan 8.240 nan 0.000 0.444 203 Q N 0.586 120.349 119.800 -0.062 0.000 2.083 203 Q HA 0.094 4.434 4.340 0.000 0.000 0.198 203 Q C 2.355 178.310 176.000 -0.074 0.000 0.969 203 Q CA 1.014 56.773 55.803 -0.072 0.000 0.838 203 Q CB -0.255 28.470 28.738 -0.021 0.000 0.900 203 Q HN 0.366 nan 8.270 nan 0.000 0.436 204 R N 0.146 120.621 120.500 -0.041 0.000 2.083 204 R HA -0.141 4.199 4.340 0.000 0.000 0.237 204 R C 1.994 178.262 176.300 -0.053 0.000 1.137 204 R CA 1.458 57.541 56.100 -0.028 0.000 0.951 204 R CB -0.334 29.948 30.300 -0.031 0.000 0.851 204 R HN 0.297 nan 8.270 nan 0.000 0.434 205 A N 0.620 123.390 122.820 -0.082 0.000 1.902 205 A HA -0.247 4.073 4.320 0.000 0.000 0.217 205 A C 2.064 179.535 177.584 -0.189 0.000 1.181 205 A CA 1.677 53.648 52.037 -0.110 0.000 0.623 205 A CB -0.569 18.365 19.000 -0.110 0.000 0.818 205 A HN 0.463 nan 8.150 nan 0.000 0.443 206 Q N -0.628 119.004 119.800 -0.279 0.000 2.079 206 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 206 Q C 1.848 177.494 176.000 -0.589 0.000 0.974 206 Q CA 1.741 57.205 55.803 -0.564 0.000 0.840 206 Q CB -0.514 27.809 28.738 -0.692 0.000 0.898 206 Q HN 0.506 nan 8.270 nan 0.000 0.430 207 L N -0.618 120.460 121.223 -0.243 0.000 2.017 207 L HA -0.101 4.240 4.340 0.000 0.000 0.208 207 L C 2.108 179.034 176.870 0.093 0.000 1.073 207 L CA 1.547 56.415 54.840 0.046 0.000 0.745 207 L CB -0.757 41.368 42.059 0.110 0.000 0.894 207 L HN 0.160 nan 8.230 nan 0.000 0.432 208 V N -0.716 119.222 119.914 0.039 0.000 2.343 208 V HA -0.303 3.817 4.120 0.000 0.000 0.247 208 V C 2.480 178.604 176.094 0.049 0.000 1.051 208 V CA 2.200 64.559 62.300 0.099 0.000 1.036 208 V CB -1.023 30.861 31.823 0.101 0.000 0.654 208 V HN 0.548 nan 8.190 nan 0.000 0.451 209 T N -1.248 113.269 114.554 -0.062 0.000 2.720 209 T HA -0.222 4.129 4.350 0.000 0.000 0.268 209 T C 1.582 176.327 174.700 0.074 0.000 1.037 209 T CA 1.702 63.760 62.100 -0.070 0.000 1.144 209 T CB -0.319 68.434 68.868 -0.192 0.000 0.864 209 T HN 0.505 nan 8.240 nan 0.000 0.444 210 W N 1.336 122.652 121.300 0.026 0.000 2.355 210 W HA 0.093 4.753 4.660 0.000 0.000 0.309 210 W C 2.147 178.685 176.519 0.032 0.000 1.206 210 W CA 0.248 57.611 57.345 0.029 0.000 1.284 210 W CB -1.354 28.127 29.460 0.035 0.000 1.145 210 W HN 0.284 nan 8.180 nan 0.000 0.502 211 L N 0.215 121.611 121.223 0.289 0.000 2.046 211 L HA -0.221 4.119 4.340 0.000 0.000 0.208 211 L C 2.349 179.314 176.870 0.158 0.000 1.077 211 L CA 1.462 56.420 54.840 0.198 0.000 0.747 211 L CB -0.856 41.322 42.059 0.198 0.000 0.896 211 L HN -0.097 nan 8.230 nan 0.000 0.432 212 K N -0.152 120.337 120.400 0.149 0.000 2.283 212 K HA -0.071 4.249 4.320 0.000 0.000 0.202 212 K C 1.732 178.378 176.600 0.076 0.000 1.048 212 K CA 1.016 57.367 56.287 0.107 0.000 0.948 212 K CB -0.227 32.297 32.500 0.040 0.000 0.742 212 K HN 0.381 nan 8.250 nan 0.000 0.458 213 G N 0.977 109.832 108.800 0.091 0.000 3.233 213 G HA2 -0.093 3.867 3.960 0.000 0.000 0.227 213 G HA3 -0.093 3.867 3.960 0.000 0.000 0.227 213 G C 0.106 175.009 174.900 0.005 0.000 1.175 213 G CA -0.433 44.705 45.100 0.064 0.000 0.781 213 G HN 0.152 nan 8.290 nan 0.000 0.542 214 N N 1.022 119.729 118.700 0.011 0.000 2.353 214 N HA 0.016 4.757 4.740 0.000 0.000 0.248 214 N C 1.710 177.159 175.510 -0.102 0.000 1.240 214 N CA 1.042 54.060 53.050 -0.054 0.000 0.862 214 N CB 1.080 39.568 38.487 0.002 0.000 1.086 214 N HN 0.063 nan 8.380 nan 0.000 0.453 215 T N -1.965 112.464 114.554 -0.208 0.000 3.044 215 T HA -0.002 4.348 4.350 0.000 0.000 0.250 215 T C 1.258 175.912 174.700 -0.076 0.000 1.081 215 T CA 0.794 62.790 62.100 -0.172 0.000 1.040 215 T CB -0.436 68.243 68.868 -0.316 0.000 0.962 215 T HN 0.560 nan 8.240 nan 0.000 0.506 216 T N -2.192 112.328 114.554 -0.056 0.000 3.069 216 T HA 0.403 4.753 4.350 0.000 0.000 0.252 216 T C 1.764 176.465 174.700 0.003 0.000 1.053 216 T CA 0.302 62.396 62.100 -0.010 0.000 0.964 216 T CB 0.071 68.942 68.868 0.004 0.000 1.005 216 T HN 0.356 nan 8.240 nan 0.000 0.532 217 G N 0.286 109.088 108.800 0.004 0.000 3.126 217 G HA2 0.467 4.427 3.960 0.000 0.000 0.224 217 G HA3 0.467 4.427 3.960 0.000 0.000 0.224 217 G C 1.458 176.367 174.900 0.015 0.000 1.142 217 G CA 0.254 45.364 45.100 0.016 0.000 0.759 217 G HN 0.573 nan 8.290 nan 0.000 0.550 218 A N 0.734 123.561 122.820 0.010 0.000 2.067 218 A HA 0.396 4.716 4.320 0.000 0.000 0.219 218 A C 2.371 179.955 177.584 0.000 0.000 1.158 218 A CA 1.799 53.841 52.037 0.008 0.000 0.661 218 A CB -0.145 18.860 19.000 0.008 0.000 0.801 218 A HN 0.627 nan 8.150 nan 0.000 0.452 219 A N -1.342 121.478 122.820 -0.001 0.000 2.308 219 A HA 0.468 4.788 4.320 0.000 0.000 0.217 219 A C 1.592 179.168 177.584 -0.013 0.000 1.216 219 A CA 0.821 52.853 52.037 -0.008 0.000 0.864 219 A CB -0.022 18.975 19.000 -0.005 0.000 0.902 219 A HN 0.381 nan 8.150 nan 0.000 0.499 220 S N -0.684 115.012 115.700 -0.006 0.000 3.997 220 S HA 0.337 4.807 4.470 0.000 0.000 0.204 220 S C 1.479 176.070 174.600 -0.015 0.000 1.001 220 S CA -0.073 58.123 58.200 -0.007 0.000 1.662 220 S CB -0.437 62.770 63.200 0.011 0.000 0.765 220 S HN 0.288 nan 8.310 nan 0.000 0.681 221 I N 1.651 122.217 120.570 -0.007 0.000 2.145 221 I HA -0.269 3.902 4.170 0.000 0.000 0.244 221 I C 2.547 178.659 176.117 -0.009 0.000 1.075 221 I CA 1.545 62.838 61.300 -0.011 0.000 1.332 221 I CB -0.323 37.677 38.000 -0.000 0.000 1.033 221 I HN 0.341 nan 8.210 nan 0.000 0.410 222 R N 0.405 120.910 120.500 0.008 0.000 2.189 222 R HA -0.068 4.272 4.340 0.000 0.000 0.223 222 R C 2.283 178.571 176.300 -0.021 0.000 1.092 222 R CA 1.051 57.158 56.100 0.013 0.000 0.989 222 R CB -0.349 29.974 30.300 0.039 0.000 0.876 222 R HN 0.382 nan 8.270 nan 0.000 0.457 223 A N 0.354 123.157 122.820 -0.029 0.000 2.067 223 A HA -0.027 4.293 4.320 0.000 0.000 0.219 223 A C 1.994 179.535 177.584 -0.072 0.000 1.158 223 A CA 1.471 53.481 52.037 -0.045 0.000 0.661 223 A CB -0.347 18.630 19.000 -0.039 0.000 0.801 223 A HN 0.427 nan 8.150 nan 0.000 0.452 224 G N -1.129 107.623 108.800 -0.080 0.000 3.189 224 G HA2 0.437 4.397 3.960 0.000 0.000 0.225 224 G HA3 0.437 4.397 3.960 0.000 0.000 0.225 224 G C 0.287 175.089 174.900 -0.163 0.000 1.159 224 G CA -0.250 44.785 45.100 -0.108 0.000 0.763 224 G HN 0.341 nan 8.290 nan 0.000 0.549 225 L N 0.537 121.650 121.223 -0.183 0.000 2.334 225 L HA 0.416 4.756 4.340 0.000 0.000 0.272 225 L C -2.205 174.387 176.870 -0.463 0.000 1.020 225 L CA -2.240 52.391 54.840 -0.348 0.000 0.812 225 L CB 1.728 43.685 42.059 -0.170 0.000 1.264 225 L HN -0.179 nan 8.230 nan 0.000 0.439 226 P HA -0.023 nan 4.420 nan 0.000 0.265 226 P C 0.719 177.778 177.300 -0.401 0.000 1.187 226 P CA 0.002 62.680 63.100 -0.704 0.000 0.766 226 P CB 0.532 31.532 31.700 -1.167 0.000 0.820 227 T N -1.666 112.777 114.554 -0.185 0.000 2.915 227 T HA -0.156 4.195 4.350 0.000 0.000 0.269 227 T C 1.634 176.358 174.700 0.040 0.000 1.071 227 T CA 1.361 63.429 62.100 -0.053 0.000 1.132 227 T CB -0.920 67.927 68.868 -0.035 0.000 0.878 227 T HN 0.428 nan 8.240 nan 0.000 0.479 228 S N -0.676 115.070 115.700 0.076 0.000 2.447 228 S HA 0.002 4.473 4.470 0.000 0.000 0.233 228 S C 0.363 175.174 174.600 0.352 0.000 1.006 228 S CA -0.378 57.940 58.200 0.196 0.000 0.957 228 S CB -0.760 62.571 63.200 0.220 0.000 0.773 228 S HN 0.584 nan 8.310 nan 0.000 0.507 229 W N 3.332 124.658 121.300 0.043 0.000 2.184 229 W HA 0.532 5.192 4.660 0.000 0.000 0.338 229 W C 0.785 177.357 176.519 0.089 0.000 1.257 229 W CA -1.060 56.327 57.345 0.070 0.000 1.243 229 W CB -0.027 29.468 29.460 0.058 0.000 1.122 229 W HN 0.163 nan 8.180 nan 0.000 0.585 230 T N -0.493 114.268 114.554 0.345 0.000 2.918 230 T HA 0.932 5.282 4.350 0.000 0.000 0.286 230 T C -0.592 174.353 174.700 0.408 0.000 1.026 230 T CA -0.760 61.509 62.100 0.283 0.000 1.031 230 T CB 2.204 71.169 68.868 0.161 0.000 1.046 230 T HN 0.730 nan 8.240 nan 0.000 0.479 231 A N 0.603 123.632 122.820 0.350 0.000 2.610 231 A HA 0.935 5.256 4.320 0.000 0.000 0.291 231 A C -0.298 177.478 177.584 0.320 0.000 1.086 231 A CA -0.604 51.661 52.037 0.380 0.000 0.677 231 A CB 1.327 20.466 19.000 0.232 0.000 1.278 231 A HN 1.451 nan 8.150 nan 0.000 0.414 232 G N 0.029 109.027 108.800 0.330 0.000 2.519 232 G HA2 0.733 4.693 3.960 0.000 0.000 0.307 232 G HA3 0.733 4.693 3.960 0.000 0.000 0.307 232 G C -1.494 173.494 174.900 0.146 0.000 1.266 232 G CA 0.086 45.321 45.100 0.225 0.000 0.970 232 G HN 1.124 nan 8.290 nan 0.000 0.481 233 D N -0.701 119.767 120.400 0.112 0.000 2.639 233 D HA 0.505 5.145 4.640 0.000 0.000 0.271 233 D C -1.471 174.877 176.300 0.079 0.000 1.254 233 D CA -0.802 53.248 54.000 0.083 0.000 0.810 233 D CB 2.539 43.377 40.800 0.065 0.000 1.351 233 D HN 0.355 nan 8.370 nan 0.000 0.427 234 K N 0.603 121.050 120.400 0.078 0.000 2.507 234 K HA 0.421 4.741 4.320 0.000 0.000 0.252 234 K C -0.700 175.951 176.600 0.084 0.000 0.943 234 K CA -0.320 56.014 56.287 0.079 0.000 0.808 234 K CB 1.531 34.088 32.500 0.096 0.000 1.142 234 K HN 0.585 nan 8.250 nan 0.000 0.426 235 T N -0.001 114.593 114.554 0.067 0.000 2.847 235 T HA 0.838 5.188 4.350 0.000 0.000 0.279 235 T C 0.369 175.110 174.700 0.068 0.000 0.984 235 T CA -0.538 61.602 62.100 0.067 0.000 0.988 235 T CB 1.521 70.413 68.868 0.040 0.000 1.040 235 T HN 0.598 nan 8.240 nan 0.000 0.528 236 G N -0.308 108.532 108.800 0.066 0.000 2.698 236 G HA2 0.618 4.578 3.960 0.000 0.000 0.293 236 G HA3 0.618 4.578 3.960 0.000 0.000 0.293 236 G C -1.054 173.862 174.900 0.027 0.000 1.437 236 G CA -0.481 44.643 45.100 0.039 0.000 0.852 236 G HN 1.357 nan 8.290 nan 0.000 0.499 237 S N -1.029 114.671 115.700 0.001 0.000 2.588 237 S HA 0.958 5.428 4.470 0.000 0.000 0.269 237 S C -0.222 174.373 174.600 -0.008 0.000 1.157 237 S CA -0.059 58.144 58.200 0.004 0.000 0.824 237 S CB 1.807 65.006 63.200 -0.002 0.000 1.126 237 S HN 2.284 nan 8.310 nan 0.000 0.464 241 Y N 0.480 120.756 120.300 -0.039 0.000 3.825 241 Y HA -0.131 4.419 4.550 0.000 0.000 0.221 241 Y C 1.273 177.136 175.900 -0.061 0.000 1.195 241 Y CA 1.407 59.474 58.100 -0.055 0.000 1.699 241 Y CB -1.733 36.684 38.460 -0.072 0.000 1.531 241 Y HN 0.784 nan 8.280 nan 0.000 0.640 242 G N -0.008 108.805 108.800 0.021 0.000 2.321 242 G HA2 -0.334 3.627 3.960 0.000 0.000 0.287 242 G HA3 -0.334 3.627 3.960 0.000 0.000 0.287 242 G C 0.238 175.176 174.900 0.064 0.000 1.018 242 G CA 0.572 45.697 45.100 0.041 0.000 0.855 242 G HN 0.562 nan 8.290 nan 0.000 0.507 243 T N 1.175 115.763 114.554 0.058 0.000 2.870 243 T HA 0.492 4.843 4.350 0.000 0.000 0.300 243 T C 0.428 175.186 174.700 0.098 0.000 0.989 243 T CA 0.982 63.117 62.100 0.058 0.000 1.139 243 T CB 1.021 69.912 68.868 0.037 0.000 0.920 243 T HN 0.351 nan 8.240 nan 0.000 0.537 244 T N 5.022 119.679 114.554 0.172 0.000 3.031 244 T HA 0.453 4.804 4.350 0.000 0.000 0.305 244 T C -0.622 174.199 174.700 0.202 0.000 0.985 244 T CA -0.972 61.237 62.100 0.182 0.000 1.008 244 T CB 0.869 69.881 68.868 0.240 0.000 1.005 244 T HN 0.419 nan 8.240 nan 0.000 0.444 245 N N 1.877 120.670 118.700 0.156 0.000 2.321 245 N HA 0.762 5.502 4.740 0.000 0.000 0.290 245 N C -1.559 174.062 175.510 0.185 0.000 1.212 245 N CA -0.660 52.532 53.050 0.237 0.000 0.767 245 N CB 2.374 40.987 38.487 0.210 0.000 1.494 245 N HN 0.628 nan 8.380 nan 0.000 0.479 246 D N 0.220 120.735 120.400 0.190 0.000 2.803 246 D HA 0.454 5.094 4.640 0.000 0.000 0.218 246 D C -1.242 175.090 176.300 0.054 0.000 1.245 246 D CA -0.486 53.578 54.000 0.105 0.000 0.821 246 D CB 1.431 42.264 40.800 0.055 0.000 1.626 246 D HN 0.484 nan 8.370 nan 0.000 0.487 247 I N -0.250 120.353 120.570 0.055 0.000 2.545 247 I HA 0.983 5.153 4.170 0.000 0.000 0.292 247 I C -1.169 174.956 176.117 0.014 0.000 1.040 247 I CA -0.861 60.440 61.300 0.002 0.000 1.068 247 I CB 2.024 40.039 38.000 0.025 0.000 1.251 247 I HN 0.416 nan 8.210 nan 0.000 0.424 248 A N 4.943 127.753 122.820 -0.017 0.000 2.515 248 A HA 0.759 5.080 4.320 0.000 0.000 0.298 248 A C -1.535 176.010 177.584 -0.065 0.000 1.059 248 A CA -0.712 51.321 52.037 -0.007 0.000 0.698 248 A CB 2.118 21.123 19.000 0.008 0.000 1.289 248 A HN 0.827 nan 8.150 nan 0.000 0.404 249 V N 2.949 122.810 119.914 -0.089 0.000 2.459 249 V HA 0.776 4.896 4.120 0.000 0.000 0.295 249 V C -1.055 174.796 176.094 -0.404 0.000 1.029 249 V CA -0.583 61.532 62.300 -0.308 0.000 0.874 249 V CB 1.049 32.657 31.823 -0.360 0.000 0.985 249 V HN 0.681 nan 8.190 nan 0.000 0.438 250 I N 6.505 126.741 120.570 -0.556 0.000 2.533 250 I HA 0.437 4.607 4.170 0.000 0.000 0.290 250 I C -0.948 174.874 176.117 -0.492 0.000 1.056 250 I CA -0.385 60.752 61.300 -0.273 0.000 1.057 250 I CB 2.147 40.115 38.000 -0.054 0.000 1.240 250 I HN 0.546 nan 8.210 nan 0.000 0.423 251 W N 7.273 128.527 121.300 -0.077 0.000 2.322 251 W HA 0.349 5.009 4.660 0.000 0.000 0.321 251 W C -2.581 173.754 176.519 -0.307 0.000 0.991 251 W CA -1.523 55.727 57.345 -0.159 0.000 1.448 251 W CB 1.271 30.677 29.460 -0.090 0.000 1.239 251 W HN 0.168 nan 8.180 nan 0.000 0.399 256 R N -0.838 119.580 120.500 -0.137 0.000 2.752 256 R HA 0.828 5.168 4.340 0.000 0.000 0.271 256 R C -0.148 176.066 176.300 -0.142 0.000 1.026 256 R CA -0.362 55.659 56.100 -0.132 0.000 0.901 256 R CB 0.662 30.872 30.300 -0.151 0.000 1.243 256 R HN 0.441 nan 8.270 nan 0.000 0.463 257 A N 1.403 124.154 122.820 -0.116 0.000 2.448 257 A HA 0.411 4.731 4.320 0.000 0.000 0.239 257 A C -2.093 175.377 177.584 -0.190 0.000 1.080 257 A CA -1.054 50.918 52.037 -0.108 0.000 0.779 257 A CB -0.529 18.421 19.000 -0.083 0.000 1.026 257 A HN 0.534 nan 8.150 nan 0.000 0.499 258 P HA 0.271 nan 4.420 nan 0.000 0.268 258 P C -0.877 176.213 177.300 -0.351 0.000 1.208 258 P CA 0.330 63.165 63.100 -0.442 0.000 0.777 258 P CB 0.305 31.632 31.700 -0.621 0.000 0.875 259 L N 1.058 122.052 121.223 -0.382 0.000 2.333 259 L HA 0.617 4.958 4.340 0.000 0.000 0.269 259 L C -0.455 176.258 176.870 -0.261 0.000 1.010 259 L CA -1.172 53.517 54.840 -0.252 0.000 0.818 259 L CB 1.948 43.903 42.059 -0.174 0.000 1.306 259 L HN 0.023 nan 8.230 nan 0.000 0.430 260 V N 2.922 122.729 119.914 -0.179 0.000 2.495 260 V HA 0.530 4.650 4.120 0.000 0.000 0.298 260 V C -0.760 175.270 176.094 -0.106 0.000 1.031 260 V CA -0.517 61.691 62.300 -0.152 0.000 0.871 260 V CB 2.130 33.874 31.823 -0.132 0.000 0.988 260 V HN 0.442 nan 8.190 nan 0.000 0.432 261 L N 5.897 127.063 121.223 -0.095 0.000 2.438 261 L HA 0.769 5.109 4.340 0.000 0.000 0.270 261 L C -0.913 175.889 176.870 -0.112 0.000 0.972 261 L CA -0.156 54.633 54.840 -0.085 0.000 0.831 261 L CB 2.153 44.181 42.059 -0.051 0.000 1.273 261 L HN 0.430 nan 8.230 nan 0.000 0.405 262 V N 3.062 122.876 119.914 -0.166 0.000 2.495 262 V HA 0.717 4.837 4.120 0.000 0.000 0.298 262 V C -0.292 175.614 176.094 -0.312 0.000 1.031 262 V CA -0.277 61.847 62.300 -0.293 0.000 0.871 262 V CB 2.047 33.613 31.823 -0.427 0.000 0.988 262 V HN 0.858 nan 8.190 nan 0.000 0.432 263 T N 1.746 116.131 114.554 -0.282 0.000 2.864 263 T HA 0.677 5.028 4.350 0.000 0.000 0.299 263 T C -1.224 173.442 174.700 -0.058 0.000 1.011 263 T CA -0.597 61.397 62.100 -0.177 0.000 0.975 263 T CB 0.797 69.621 68.868 -0.074 0.000 0.962 263 T HN 0.276 nan 8.240 nan 0.000 0.448 264 Y N 2.428 122.593 120.300 -0.225 0.000 2.409 264 Y HA 0.802 5.352 4.550 0.000 0.000 0.339 264 Y C -0.701 175.134 175.900 -0.109 0.000 1.033 264 Y CA -2.400 55.533 58.100 -0.277 0.000 1.094 264 Y CB 1.938 39.971 38.460 -0.712 0.000 1.210 264 Y HN 0.819 nan 8.280 nan 0.000 0.456 265 F N 1.393 121.403 119.950 0.101 0.000 2.588 265 F HA 0.589 5.116 4.527 0.000 0.000 0.314 265 F C -0.927 174.992 175.800 0.198 0.000 1.134 265 F CA -0.423 57.672 58.000 0.158 0.000 0.961 265 F CB 2.007 41.063 39.000 0.094 0.000 1.239 265 F HN 0.400 nan 8.300 nan 0.000 0.448 266 T N 4.664 118.915 114.554 -0.505 0.000 2.894 266 T HA 0.568 4.919 4.350 0.000 0.000 0.309 266 T C -1.589 172.791 174.700 -0.532 0.000 1.208 266 T CA -0.361 61.516 62.100 -0.372 0.000 1.016 266 T CB 1.792 70.618 68.868 -0.071 0.000 1.192 266 T HN 0.745 nan 8.240 nan 0.000 0.491 267 Q N 2.133 121.774 119.800 -0.265 0.000 2.433 267 Q HA 0.426 4.766 4.340 0.000 0.000 0.279 267 Q C -1.799 174.222 176.000 0.037 0.000 1.105 267 Q CA -2.215 53.493 55.803 -0.158 0.000 0.815 267 Q CB 2.289 30.968 28.738 -0.098 0.000 1.403 267 Q HN 0.364 nan 8.270 nan 0.000 0.435 268 P HA -0.097 nan 4.420 nan 0.000 0.229 268 P C -0.316 177.123 177.300 0.233 0.000 1.160 268 P CA 1.010 64.173 63.100 0.104 0.000 0.777 268 P CB 0.612 32.339 31.700 0.045 0.000 0.814 269 Q N -0.023 119.864 119.800 0.146 0.000 2.282 269 Q HA 0.157 4.497 4.340 0.000 0.000 0.260 269 Q C 1.067 176.902 176.000 -0.275 0.000 0.964 269 Q CA -0.306 55.505 55.803 0.014 0.000 0.880 269 Q CB 2.046 30.772 28.738 -0.021 0.000 1.286 269 Q HN 0.116 nan 8.270 nan 0.000 0.445 270 Q N 2.295 121.694 119.800 -0.668 0.000 2.135 270 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 270 Q C 0.955 176.628 176.000 -0.545 0.000 0.981 270 Q CA 1.897 56.974 55.803 -1.211 0.000 0.856 270 Q CB 0.296 28.520 28.738 -0.858 0.000 0.902 270 Q HN 0.589 nan 8.270 nan 0.000 0.425 271 N N -0.358 118.167 118.700 -0.292 0.000 2.268 271 N HA 0.103 4.843 4.740 0.000 0.000 0.204 271 N C -0.508 174.943 175.510 -0.098 0.000 1.124 271 N CA 0.439 53.392 53.050 -0.161 0.000 0.838 271 N CB -0.018 38.403 38.487 -0.111 0.000 0.994 271 N HN 0.166 nan 8.380 nan 0.000 0.489 272 A N 0.692 123.455 122.820 -0.095 0.000 2.520 272 A HA 0.098 4.419 4.320 0.000 0.000 0.235 272 A C 0.225 177.807 177.584 -0.003 0.000 1.065 272 A CA -0.120 51.901 52.037 -0.026 0.000 0.764 272 A CB 0.063 19.063 19.000 0.000 0.000 1.002 272 A HN 0.483 nan 8.150 nan 0.000 0.502 273 E N 1.079 121.293 120.200 0.024 0.000 2.373 273 E HA 0.287 4.637 4.350 0.000 0.000 0.263 273 E C 0.035 176.677 176.600 0.069 0.000 1.073 273 E CA -0.214 56.206 56.400 0.033 0.000 0.894 273 E CB 0.664 30.382 29.700 0.031 0.000 1.008 273 E HN 0.628 nan 8.360 nan 0.000 0.420 274 S N 1.820 117.554 115.700 0.058 0.000 2.568 274 S HA 0.135 4.605 4.470 0.000 0.000 0.282 274 S C 0.194 174.852 174.600 0.098 0.000 1.338 274 S CA -0.203 58.048 58.200 0.085 0.000 1.045 274 S CB 0.392 63.622 63.200 0.049 0.000 0.873 274 S HN 0.324 nan 8.310 nan 0.000 0.516 275 R N 2.089 122.671 120.500 0.136 0.000 2.681 275 R HA 0.228 4.568 4.340 0.000 0.000 0.277 275 R C 0.621 176.913 176.300 -0.014 0.000 1.563 275 R CA -0.221 55.914 56.100 0.058 0.000 1.673 275 R CB 0.167 30.507 30.300 0.066 0.000 1.258 275 R HN 0.611 nan 8.270 nan 0.000 0.650 276 R N 0.608 121.107 120.500 -0.001 0.000 2.152 276 R HA -0.133 4.208 4.340 0.000 0.000 0.232 276 R C 1.344 177.609 176.300 -0.059 0.000 1.117 276 R CA 1.769 57.859 56.100 -0.017 0.000 0.981 276 R CB 0.138 30.436 30.300 -0.003 0.000 0.870 276 R HN 0.438 nan 8.270 nan 0.000 0.451 277 D N 0.514 120.872 120.400 -0.070 0.000 2.182 277 D HA -0.128 4.513 4.640 0.000 0.000 0.201 277 D C 1.711 177.926 176.300 -0.142 0.000 0.986 277 D CA 0.987 54.934 54.000 -0.089 0.000 0.847 277 D CB -0.274 40.482 40.800 -0.073 0.000 0.942 277 D HN 0.080 nan 8.370 nan 0.000 0.467 278 V N 1.218 120.998 119.914 -0.224 0.000 2.358 278 V HA -0.202 3.918 4.120 0.000 0.000 0.246 278 V C 2.823 178.760 176.094 -0.262 0.000 1.047 278 V CA 1.052 63.143 62.300 -0.349 0.000 1.035 278 V CB -0.493 30.866 31.823 -0.773 0.000 0.658 278 V HN 0.214 nan 8.190 nan 0.000 0.452 279 L N 0.212 121.322 121.223 -0.187 0.000 2.046 279 L HA -0.131 4.209 4.340 0.000 0.000 0.208 279 L C 2.782 179.597 176.870 -0.092 0.000 1.077 279 L CA 1.590 56.366 54.840 -0.107 0.000 0.747 279 L CB -0.986 41.047 42.059 -0.043 0.000 0.896 279 L HN 0.354 nan 8.230 nan 0.000 0.432 280 A N -0.274 122.494 122.820 -0.087 0.000 1.902 280 A HA -0.193 4.127 4.320 0.000 0.000 0.217 280 A C 2.538 180.067 177.584 -0.092 0.000 1.181 280 A CA 2.151 54.141 52.037 -0.078 0.000 0.623 280 A CB -0.599 18.359 19.000 -0.070 0.000 0.818 280 A HN 0.375 nan 8.150 nan 0.000 0.443 281 S N -0.268 115.366 115.700 -0.110 0.000 2.368 281 S HA -0.013 4.457 4.470 0.000 0.000 0.224 281 S C 2.317 176.848 174.600 -0.114 0.000 1.029 281 S CA 1.132 59.264 58.200 -0.112 0.000 0.988 281 S CB -0.450 62.674 63.200 -0.126 0.000 0.838 281 S HN 0.798 nan 8.310 nan 0.000 0.462 282 A N 1.612 124.356 122.820 -0.126 0.000 1.902 282 A HA 0.092 4.412 4.320 0.000 0.000 0.217 282 A C 2.355 179.885 177.584 -0.090 0.000 1.181 282 A CA 1.724 53.689 52.037 -0.120 0.000 0.623 282 A CB -1.094 17.832 19.000 -0.125 0.000 0.818 282 A HN 0.513 nan 8.150 nan 0.000 0.443 283 A N -0.308 122.465 122.820 -0.078 0.000 1.902 283 A HA -0.169 4.152 4.320 0.000 0.000 0.217 283 A C 2.238 179.782 177.584 -0.067 0.000 1.181 283 A CA 1.821 53.823 52.037 -0.058 0.000 0.623 283 A CB -0.479 18.492 19.000 -0.050 0.000 0.818 283 A HN 0.572 nan 8.150 nan 0.000 0.443 284 R N -0.302 120.147 120.500 -0.086 0.000 2.081 284 R HA -0.060 4.280 4.340 0.000 0.000 0.235 284 R C 1.907 178.161 176.300 -0.078 0.000 1.131 284 R CA 1.649 57.691 56.100 -0.098 0.000 0.960 284 R CB -0.421 29.820 30.300 -0.099 0.000 0.856 284 R HN 0.528 nan 8.270 nan 0.000 0.436 285 I N 0.719 121.246 120.570 -0.073 0.000 2.163 285 I HA -0.318 3.852 4.170 0.000 0.000 0.243 285 I C 2.102 178.195 176.117 -0.040 0.000 1.085 285 I CA 1.001 62.264 61.300 -0.061 0.000 1.347 285 I CB -0.228 37.725 38.000 -0.079 0.000 1.044 285 I HN 0.235 nan 8.210 nan 0.000 0.408 286 I N 0.931 121.480 120.570 -0.034 0.000 2.179 286 I HA -0.291 3.879 4.170 0.000 0.000 0.242 286 I C 2.842 178.975 176.117 0.027 0.000 1.088 286 I CA 1.865 63.163 61.300 -0.004 0.000 1.357 286 I CB -1.477 36.522 38.000 -0.002 0.000 1.051 286 I HN 0.207 nan 8.210 nan 0.000 0.409 287 A N 0.362 123.194 122.820 0.020 0.000 1.902 287 A HA -0.202 4.118 4.320 0.000 0.000 0.217 287 A C 2.192 179.797 177.584 0.035 0.000 1.181 287 A CA 1.515 53.583 52.037 0.052 0.000 0.623 287 A CB -0.618 18.310 19.000 -0.120 0.000 0.818 287 A HN 0.500 nan 8.150 nan 0.000 0.443 288 E N -0.875 119.316 120.200 -0.015 0.000 2.274 288 E HA -0.046 4.304 4.350 0.000 0.000 0.194 288 E C 1.835 178.442 176.600 0.011 0.000 0.996 288 E CA 0.502 56.895 56.400 -0.012 0.000 0.840 288 E CB -0.191 29.489 29.700 -0.034 0.000 0.772 288 E HN 0.619 nan 8.360 nan 0.000 0.491 289 G N 0.580 109.389 108.800 0.015 0.000 2.813 289 G HA2 0.045 4.005 3.960 0.000 0.000 0.209 289 G HA3 0.045 4.005 3.960 0.000 0.000 0.209 289 G C 0.768 175.688 174.900 0.033 0.000 1.150 289 G CA -0.172 44.939 45.100 0.018 0.000 0.785 289 G HN -0.016 nan 8.290 nan 0.000 0.535 290 L N 0.000 121.257 121.223 0.057 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.879 54.840 0.066 0.000 0.813 290 L CB 0.000 42.130 42.059 0.119 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502