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 1q5r_1_B DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.589 177.584 0.009 0.000 1.274 9 A CA 0.000 52.042 52.037 0.008 0.000 0.836 9 A CB 0.000 19.003 19.000 0.005 0.000 0.831 10 E N -1.458 118.750 120.200 0.013 0.000 2.555 10 E HA 0.114 4.464 4.350 -0.000 0.000 0.209 10 E C 0.011 176.624 176.600 0.023 0.000 0.847 10 E CA -0.224 56.185 56.400 0.015 0.000 1.438 10 E CB -0.113 29.597 29.700 0.016 0.000 1.420 10 E HN 0.201 nan 8.360 nan 0.000 0.755 11 Q N 1.241 121.057 119.800 0.026 0.000 3.041 11 Q HA 0.249 4.589 4.340 -0.000 0.000 0.372 11 Q C 0.539 176.561 176.000 0.037 0.000 1.241 11 Q CA 0.041 55.868 55.803 0.039 0.000 1.010 11 Q CB 0.498 29.259 28.738 0.040 0.000 1.467 11 Q HN 0.392 nan 8.270 nan 0.000 0.462 12 I N -0.735 119.850 120.570 0.025 0.000 3.059 12 I HA -0.128 4.042 4.170 -0.000 0.000 0.270 12 I C 1.773 177.902 176.117 0.019 0.000 1.238 12 I CA 0.580 61.885 61.300 0.009 0.000 1.478 12 I CB -0.187 37.803 38.000 -0.016 0.000 1.097 12 I HN 0.193 nan 8.210 nan 0.000 0.455 13 M N 0.141 119.776 119.600 0.059 0.000 2.229 13 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 13 M C 2.407 178.837 176.300 0.216 0.000 1.063 13 M CA 1.448 56.838 55.300 0.150 0.000 1.114 13 M CB -1.310 31.420 32.600 0.216 0.000 1.387 13 M HN 0.192 nan 8.290 nan 0.000 0.420 14 R N 0.966 121.549 120.500 0.139 0.000 2.081 14 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 14 R C 1.459 177.828 176.300 0.115 0.000 1.131 14 R CA 2.055 58.232 56.100 0.128 0.000 0.960 14 R CB -0.184 30.165 30.300 0.081 0.000 0.856 14 R HN 0.308 nan 8.270 nan 0.000 0.436 15 D N -0.316 120.128 120.400 0.074 0.000 2.078 15 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 15 D C 1.981 178.310 176.300 0.048 0.000 0.990 15 D CA 1.625 55.651 54.000 0.045 0.000 0.827 15 D CB -0.170 40.640 40.800 0.017 0.000 0.975 15 D HN 0.203 nan 8.370 nan 0.000 0.451 16 R N 0.497 121.012 120.500 0.025 0.000 2.119 16 R HA -0.159 4.181 4.340 -0.000 0.000 0.246 16 R C 2.393 178.799 176.300 0.177 0.000 1.146 16 R CA 1.438 57.526 56.100 -0.019 0.000 0.962 16 R CB -0.625 29.491 30.300 -0.305 0.000 0.863 16 R HN 0.100 nan 8.270 nan 0.000 0.442 17 S N 0.552 116.491 115.700 0.397 0.000 2.359 17 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 17 S C 1.888 176.512 174.600 0.041 0.000 1.035 17 S CA 1.252 59.716 58.200 0.439 0.000 1.018 17 S CB -0.070 63.397 63.200 0.446 0.000 0.876 17 S HN 0.268 nan 8.310 nan 0.000 0.448 18 E N 0.774 121.008 120.200 0.057 0.000 2.077 18 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 18 E C 2.158 178.724 176.600 -0.057 0.000 0.989 18 E CA 1.037 57.434 56.400 -0.004 0.000 0.800 18 E CB -0.547 29.166 29.700 0.022 0.000 0.746 18 E HN 0.566 nan 8.360 nan 0.000 0.452 19 L N 0.465 121.664 121.223 -0.039 0.000 2.043 19 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 19 L C 2.299 179.111 176.870 -0.096 0.000 1.075 19 L CA 1.738 56.550 54.840 -0.046 0.000 0.752 19 L CB -0.219 41.827 42.059 -0.023 0.000 0.891 19 L HN 0.058 nan 8.230 nan 0.000 0.432 20 A N -0.347 122.351 122.820 -0.202 0.000 1.840 20 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 20 A C 2.432 179.784 177.584 -0.386 0.000 1.198 20 A CA 1.393 53.213 52.037 -0.361 0.000 0.608 20 A CB -0.726 17.798 19.000 -0.793 0.000 0.839 20 A HN 0.443 nan 8.150 nan 0.000 0.443 21 R N 0.260 120.470 120.500 -0.483 0.000 2.103 21 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 21 R C 1.960 178.209 176.300 -0.086 0.000 1.142 21 R CA 2.084 58.060 56.100 -0.206 0.000 0.960 21 R CB -0.306 29.946 30.300 -0.080 0.000 0.858 21 R HN 0.560 nan 8.270 nan 0.000 0.439 22 K N -1.108 119.246 120.400 -0.077 0.000 2.103 22 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 22 K C 2.087 178.672 176.600 -0.025 0.000 1.052 22 K CA 1.164 57.431 56.287 -0.035 0.000 0.945 22 K CB -0.254 32.231 32.500 -0.025 0.000 0.722 22 K HN 0.343 nan 8.250 nan 0.000 0.443 23 G N 1.567 110.346 108.800 -0.036 0.000 2.418 23 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 23 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 23 G C 1.461 176.366 174.900 0.008 0.000 1.158 23 G CA 0.645 45.740 45.100 -0.008 0.000 0.771 23 G HN 0.152 nan 8.290 nan 0.000 0.545 24 I N 1.308 121.878 120.570 -0.000 0.000 2.676 24 I HA -0.017 4.153 4.170 -0.000 0.000 0.259 24 I C 3.145 179.273 176.117 0.017 0.000 1.194 24 I CA 0.494 61.807 61.300 0.021 0.000 1.473 24 I CB -0.108 37.913 38.000 0.035 0.000 1.096 24 I HN 0.223 nan 8.210 nan 0.000 0.443 25 A N 2.123 124.947 122.820 0.008 0.000 1.865 25 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 25 A C 1.691 179.282 177.584 0.012 0.000 1.191 25 A CA 1.150 53.193 52.037 0.010 0.000 0.623 25 A CB -0.571 18.432 19.000 0.004 0.000 0.826 25 A HN 0.484 nan 8.150 nan 0.000 0.444 26 R N -1.604 118.904 120.500 0.012 0.000 2.652 26 R HA 0.489 4.829 4.340 -0.000 0.000 0.272 26 R C 0.586 176.899 176.300 0.021 0.000 1.162 26 R CA -0.150 55.959 56.100 0.014 0.000 1.199 26 R CB -0.321 29.987 30.300 0.013 0.000 1.166 26 R HN 1.327 nan 8.270 nan 0.000 0.597 27 G N 0.239 109.053 108.800 0.023 0.000 2.728 27 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 27 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 27 G C -0.577 174.337 174.900 0.023 0.000 1.337 27 G CA -0.554 44.564 45.100 0.030 0.000 0.861 27 G HN 0.624 nan 8.290 nan 0.000 0.597 28 R N 0.084 120.599 120.500 0.024 0.000 3.157 28 R HA 0.422 4.762 4.340 -0.000 0.000 0.290 28 R C 0.930 177.235 176.300 0.008 0.000 1.050 28 R CA 0.682 56.792 56.100 0.017 0.000 1.189 28 R CB -0.582 29.731 30.300 0.021 0.000 1.179 28 R HN 0.777 nan 8.270 nan 0.000 0.536 29 S N -1.325 114.378 115.700 0.005 0.000 2.709 29 S HA 0.718 5.188 4.470 -0.000 0.000 0.302 29 S C -0.725 173.875 174.600 -0.001 0.000 1.127 29 S CA -0.832 57.367 58.200 -0.002 0.000 0.905 29 S CB 2.263 65.463 63.200 -0.000 0.000 1.151 29 S HN 0.275 nan 8.310 nan 0.000 0.510 30 V N 1.117 121.028 119.914 -0.005 0.000 2.971 30 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 30 V C -1.306 174.792 176.094 0.007 0.000 1.130 30 V CA -0.639 61.666 62.300 0.007 0.000 0.964 30 V CB 2.082 33.905 31.823 -0.001 0.000 1.029 30 V HN 0.667 nan 8.190 nan 0.000 0.427 31 V N 3.746 123.667 119.914 0.012 0.000 2.531 31 V HA 0.645 4.765 4.120 -0.000 0.000 0.301 31 V C -0.695 175.379 176.094 -0.034 0.000 1.034 31 V CA -0.596 61.701 62.300 -0.005 0.000 0.865 31 V CB 2.005 33.811 31.823 -0.028 0.000 0.995 31 V HN 0.606 nan 8.190 nan 0.000 0.424 32 V N 6.223 126.101 119.914 -0.060 0.000 2.540 32 V HA 0.738 4.858 4.120 -0.000 0.000 0.302 32 V C -0.569 175.469 176.094 -0.093 0.000 1.035 32 V CA -0.542 61.636 62.300 -0.204 0.000 0.873 32 V CB 1.583 33.238 31.823 -0.280 0.000 0.992 32 V HN 0.824 nan 8.190 nan 0.000 0.428 33 L N 1.861 123.032 121.223 -0.086 0.000 2.409 33 L HA 0.879 5.219 4.340 -0.000 0.000 0.255 33 L C -0.274 176.696 176.870 0.166 0.000 1.027 33 L CA -0.471 54.408 54.840 0.065 0.000 0.834 33 L CB 1.914 44.052 42.059 0.131 0.000 1.426 33 L HN 0.378 nan 8.230 nan 0.000 0.411 34 T N 1.933 116.644 114.554 0.260 0.000 2.882 34 T HA 0.799 5.149 4.350 -0.000 0.000 0.287 34 T C -0.678 174.336 174.700 0.523 0.000 0.992 34 T CA 0.145 62.442 62.100 0.329 0.000 1.076 34 T CB 0.657 69.691 68.868 0.276 0.000 0.961 34 T HN 0.676 nan 8.240 nan 0.000 0.490 35 F N -0.122 119.896 119.950 0.115 0.000 2.985 35 F HA 0.562 5.089 4.527 -0.000 0.000 0.322 35 F C 1.070 176.891 175.800 0.034 0.000 1.187 35 F CA -1.483 56.554 58.000 0.061 0.000 0.910 35 F CB 0.805 39.826 39.000 0.035 0.000 1.411 35 F HN 0.435 nan 8.300 nan 0.000 0.492 36 R N 0.525 121.067 120.500 0.070 0.000 2.136 36 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 36 R C 1.045 177.150 176.300 -0.325 0.000 1.131 36 R CA 2.942 58.997 56.100 -0.074 0.000 0.937 36 R CB -0.762 29.591 30.300 0.088 0.000 0.863 36 R HN 0.804 nan 8.270 nan 0.000 0.435 37 D N -1.607 118.409 120.400 -0.641 0.000 2.183 37 D HA 0.035 4.675 4.640 -0.000 0.000 0.203 37 D C 1.202 177.124 176.300 -0.631 0.000 0.969 37 D CA 1.591 55.260 54.000 -0.552 0.000 0.842 37 D CB 0.487 41.113 40.800 -0.290 0.000 0.957 37 D HN 0.595 nan 8.370 nan 0.000 0.484 38 G N -0.997 107.151 108.800 -1.087 0.000 2.229 38 G HA2 0.124 4.084 3.960 -0.000 0.000 0.089 38 G HA3 0.124 4.084 3.960 -0.000 0.000 0.089 38 G C -1.270 173.426 174.900 -0.341 0.000 0.832 38 G CA -0.021 44.779 45.100 -0.499 0.000 1.234 38 G HN 0.068 nan 8.290 nan 0.000 0.466 39 V N 1.245 121.138 119.914 -0.034 0.000 2.686 39 V HA 0.721 4.841 4.120 -0.000 0.000 0.306 39 V C -1.068 175.229 176.094 0.338 0.000 1.065 39 V CA -0.552 61.847 62.300 0.164 0.000 0.894 39 V CB 1.793 33.652 31.823 0.060 0.000 1.004 39 V HN 0.757 nan 8.190 nan 0.000 0.424 40 L N 4.503 125.870 121.223 0.240 0.000 2.317 40 L HA 0.731 5.071 4.340 -0.000 0.000 0.281 40 L C -1.294 175.450 176.870 -0.209 0.000 1.024 40 L CA 0.105 54.997 54.840 0.086 0.000 0.810 40 L CB 1.304 43.290 42.059 -0.122 0.000 1.240 40 L HN 0.490 nan 8.230 nan 0.000 0.427 41 F N 4.919 124.906 119.950 0.062 0.000 2.403 41 F HA 0.552 5.079 4.527 -0.000 0.000 0.355 41 F C -0.409 175.409 175.800 0.030 0.000 1.119 41 F CA -0.689 57.347 58.000 0.059 0.000 1.007 41 F CB 1.708 40.763 39.000 0.091 0.000 1.194 41 F HN 0.070 nan 8.300 nan 0.000 0.443 42 V N 3.297 123.287 119.914 0.127 0.000 2.407 42 V HA 0.855 4.975 4.120 -0.000 0.000 0.291 42 V C -0.368 175.775 176.094 0.081 0.000 1.018 42 V CA -0.751 61.597 62.300 0.080 0.000 0.842 42 V CB 1.291 33.121 31.823 0.013 0.000 0.996 42 V HN 0.818 nan 8.190 nan 0.000 0.426 43 A N 3.543 126.419 122.820 0.094 0.000 2.422 43 A HA 0.743 5.063 4.320 -0.000 0.000 0.302 43 A C -0.485 177.134 177.584 0.060 0.000 1.041 43 A CA -0.707 51.375 52.037 0.075 0.000 0.708 43 A CB 1.153 20.212 19.000 0.098 0.000 1.257 43 A HN 0.778 nan 8.150 nan 0.000 0.414 44 E N 1.817 122.040 120.200 0.039 0.000 2.265 44 E HA 0.217 4.567 4.350 -0.000 0.000 0.272 44 E C -0.663 175.960 176.600 0.040 0.000 1.067 44 E CA 0.092 56.510 56.400 0.031 0.000 0.900 44 E CB 0.430 30.142 29.700 0.019 0.000 1.017 44 E HN 0.450 nan 8.360 nan 0.000 0.431 45 N N 4.517 123.240 118.700 0.039 0.000 2.616 45 N HA 0.093 4.833 4.740 -0.000 0.000 0.281 45 N C -2.367 173.153 175.510 0.016 0.000 1.145 45 N CA -1.493 51.579 53.050 0.036 0.000 0.919 45 N CB 1.502 40.026 38.487 0.062 0.000 1.509 45 N HN 0.154 nan 8.380 nan 0.000 0.537 46 P HA -0.035 nan 4.420 nan 0.000 0.222 46 P C 0.654 177.940 177.300 -0.023 0.000 1.153 46 P CA 0.494 63.589 63.100 -0.008 0.000 0.798 46 P CB 0.519 32.212 31.700 -0.012 0.000 0.796 47 S N -0.330 115.343 115.700 -0.045 0.000 2.614 47 S HA 0.260 4.730 4.470 -0.000 0.000 0.265 47 S C 1.077 175.622 174.600 -0.091 0.000 1.303 47 S CA 0.288 58.439 58.200 -0.080 0.000 1.000 47 S CB 0.262 63.384 63.200 -0.130 0.000 0.935 47 S HN 0.214 nan 8.310 nan 0.000 0.551 48 T N 0.346 114.836 114.554 -0.106 0.000 3.016 48 T HA 0.422 4.772 4.350 -0.000 0.000 0.271 48 T C 1.299 175.899 174.700 -0.167 0.000 0.968 48 T CA 0.199 62.245 62.100 -0.090 0.000 0.891 48 T CB 0.110 68.971 68.868 -0.011 0.000 1.149 48 T HN 0.551 nan 8.240 nan 0.000 0.524 49 A N 1.684 124.385 122.820 -0.197 0.000 1.901 49 A HA 0.567 4.887 4.320 -0.000 0.000 0.210 49 A C 0.848 178.243 177.584 -0.314 0.000 1.208 49 A CA 0.188 52.127 52.037 -0.165 0.000 0.644 49 A CB -0.263 18.681 19.000 -0.094 0.000 0.863 49 A HN 0.472 nan 8.150 nan 0.000 0.454 50 L N 0.778 121.787 121.223 -0.356 0.000 2.357 50 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 50 L C -0.192 176.442 176.870 -0.393 0.000 1.080 50 L CA -0.714 53.946 54.840 -0.300 0.000 0.803 50 L CB 0.738 42.537 42.059 -0.433 0.000 1.174 50 L HN 0.372 nan 8.230 nan 0.000 0.443 51 H N 1.069 120.290 119.070 0.252 0.000 2.855 51 H HA 0.409 4.965 4.556 -0.000 0.000 0.363 51 H C -0.581 175.021 175.328 0.455 0.000 1.185 51 H CA -0.775 55.443 56.048 0.284 0.000 1.174 51 H CB 2.630 32.529 29.762 0.228 0.000 1.857 51 H HN 0.527 nan 8.280 nan 0.000 0.565 52 K N 0.309 120.998 120.400 0.481 0.000 2.481 52 K HA 0.282 4.602 4.320 -0.000 0.000 0.210 52 K C -0.395 176.375 176.600 0.282 0.000 1.161 52 K CA 0.190 56.693 56.287 0.360 0.000 1.023 52 K CB 1.518 34.095 32.500 0.129 0.000 0.971 52 K HN 0.086 nan 8.250 nan 0.000 0.577 53 V N 0.706 120.803 119.914 0.306 0.000 2.735 53 V HA 0.518 4.638 4.120 -0.000 0.000 0.310 53 V C -0.597 175.611 176.094 0.189 0.000 1.061 53 V CA -0.811 61.616 62.300 0.210 0.000 0.913 53 V CB 1.787 33.696 31.823 0.143 0.000 1.005 53 V HN 0.126 nan 8.190 nan 0.000 0.428 54 S N 2.056 117.801 115.700 0.076 0.000 2.567 54 S HA 0.421 4.891 4.470 -0.000 0.000 0.270 54 S C -1.174 172.982 174.600 -0.740 0.000 1.152 54 S CA -0.682 57.361 58.200 -0.262 0.000 0.835 54 S CB 1.854 64.970 63.200 -0.139 0.000 1.115 54 S HN 0.961 nan 8.310 nan 0.000 0.459 55 E N 2.568 121.965 120.200 -1.338 0.000 2.344 55 E HA 0.255 4.605 4.350 -0.000 0.000 0.270 55 E C 0.210 176.578 176.600 -0.386 0.000 1.021 55 E CA -0.355 55.342 56.400 -1.173 0.000 0.887 55 E CB 0.598 29.702 29.700 -0.992 0.000 0.997 55 E HN 0.669 nan 8.360 nan 0.000 0.429 56 L N 4.231 125.386 121.223 -0.114 0.000 2.189 56 L HA 0.134 4.474 4.340 -0.000 0.000 0.199 56 L C 0.248 177.219 176.870 0.169 0.000 1.074 56 L CA 0.495 55.372 54.840 0.061 0.000 0.783 56 L CB 0.238 42.418 42.059 0.201 0.000 0.955 56 L HN 0.682 nan 8.230 nan 0.000 0.460 57 Y N -1.475 118.825 120.300 0.001 0.000 3.129 57 Y HA 0.121 4.671 4.550 -0.000 0.000 0.266 57 Y C 0.644 176.568 175.900 0.040 0.000 2.052 57 Y CA -0.710 57.399 58.100 0.016 0.000 1.035 57 Y CB 0.086 38.571 38.460 0.041 0.000 2.140 57 Y HN -0.152 nan 8.280 nan 0.000 0.420 58 D N -0.039 120.212 120.400 -0.248 0.000 2.117 58 D HA -0.019 4.621 4.640 -0.000 0.000 0.198 58 D C 0.928 177.273 176.300 0.076 0.000 0.982 58 D CA 1.483 55.399 54.000 -0.140 0.000 0.828 58 D CB 0.201 40.897 40.800 -0.174 0.000 0.967 58 D HN 0.225 nan 8.370 nan 0.000 0.464 59 R N -0.169 120.438 120.500 0.178 0.000 2.629 59 R HA 0.340 4.680 4.340 -0.000 0.000 0.386 59 R C -0.222 176.220 176.300 0.236 0.000 1.071 59 R CA -0.160 56.052 56.100 0.187 0.000 1.104 59 R CB 0.684 31.079 30.300 0.159 0.000 1.370 59 R HN 0.163 nan 8.270 nan 0.000 0.574 60 L N -0.368 121.014 121.223 0.265 0.000 2.354 60 L HA 0.768 5.108 4.340 -0.000 0.000 0.269 60 L C 0.350 177.396 176.870 0.293 0.000 1.005 60 L CA -1.129 53.883 54.840 0.286 0.000 0.819 60 L CB 2.285 44.508 42.059 0.274 0.000 1.311 60 L HN 0.022 nan 8.230 nan 0.000 0.423 61 G N 0.826 109.844 108.800 0.363 0.000 2.533 61 G HA2 0.691 4.651 3.960 -0.000 0.000 0.304 61 G HA3 0.691 4.651 3.960 -0.000 0.000 0.304 61 G C -2.129 172.977 174.900 0.344 0.000 1.263 61 G CA -0.342 44.942 45.100 0.307 0.000 0.964 61 G HN 0.359 nan 8.290 nan 0.000 0.479 62 F N 0.809 120.759 119.950 -0.000 0.000 2.569 62 F HA 0.792 5.319 4.527 -0.000 0.000 0.312 62 F C -0.442 175.379 175.800 0.036 0.000 1.109 62 F CA -0.951 57.093 58.000 0.073 0.000 0.919 62 F CB 2.151 41.189 39.000 0.063 0.000 1.211 62 F HN 0.808 nan 8.300 nan 0.000 0.446 63 A N 4.028 126.561 122.820 -0.479 0.000 2.520 63 A HA 0.989 5.309 4.320 -0.000 0.000 0.298 63 A C -1.747 175.411 177.584 -0.711 0.000 1.051 63 A CA -0.056 51.792 52.037 -0.316 0.000 0.690 63 A CB 1.290 20.378 19.000 0.146 0.000 1.281 63 A HN 1.766 nan 8.150 nan 0.000 0.402 64 A N 0.475 122.936 122.820 -0.598 0.000 2.593 64 A HA 0.938 5.258 4.320 -0.000 0.000 0.290 64 A C -0.705 176.407 177.584 -0.788 0.000 1.126 64 A CA -0.044 51.577 52.037 -0.693 0.000 0.695 64 A CB 1.191 19.773 19.000 -0.695 0.000 1.290 64 A HN 2.354 nan 8.150 nan 0.000 0.414 65 V N -2.519 117.025 119.914 -0.615 0.000 3.114 65 V HA 1.027 5.147 4.120 -0.000 0.000 0.308 65 V C 0.294 176.303 176.094 -0.142 0.000 1.168 65 V CA 0.174 62.239 62.300 -0.392 0.000 1.015 65 V CB 0.873 32.599 31.823 -0.162 0.000 1.050 65 V HN 2.897 nan 8.190 nan 0.000 0.433 66 G N 1.379 110.219 108.800 0.068 0.000 2.295 66 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.195 66 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.195 66 G C -0.660 174.444 174.900 0.340 0.000 1.269 66 G CA -0.195 45.020 45.100 0.190 0.000 1.170 66 G HN 1.186 nan 8.290 nan 0.000 0.511 67 K N 0.221 120.771 120.400 0.249 0.000 2.339 67 K HA 0.436 4.756 4.320 -0.000 0.000 0.286 67 K C 1.195 177.849 176.600 0.090 0.000 1.050 67 K CA -0.229 56.147 56.287 0.147 0.000 0.956 67 K CB 0.420 32.923 32.500 0.004 0.000 0.990 67 K HN 0.570 nan 8.250 nan 0.000 0.475 68 Y N 5.686 125.886 120.300 -0.167 0.000 2.006 68 Y HA -0.411 4.139 4.550 -0.000 0.000 0.266 68 Y C 1.935 177.347 175.900 -0.814 0.000 1.133 68 Y CA 2.710 60.358 58.100 -0.753 0.000 1.098 68 Y CB -0.378 37.873 38.460 -0.348 0.000 0.969 68 Y HN 0.910 nan 8.280 nan 0.000 0.482 69 N N 0.587 119.019 118.700 -0.447 0.000 2.133 69 N HA -0.266 4.474 4.740 -0.000 0.000 0.193 69 N C 1.374 176.586 175.510 -0.497 0.000 1.012 69 N CA 2.292 55.065 53.050 -0.462 0.000 0.871 69 N CB -0.841 37.537 38.487 -0.182 0.000 1.011 69 N HN 0.681 nan 8.380 nan 0.000 0.435 70 E N 0.518 120.414 120.200 -0.507 0.000 2.016 70 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 70 E C 2.042 178.433 176.600 -0.348 0.000 0.985 70 E CA 1.290 57.288 56.400 -0.670 0.000 0.802 70 E CB -0.515 28.552 29.700 -1.055 0.000 0.762 70 E HN 0.616 nan 8.360 nan 0.000 0.448 71 F N 2.170 122.020 119.950 -0.166 0.000 2.365 71 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 71 F C 2.029 177.843 175.800 0.023 0.000 1.090 71 F CA 1.074 59.092 58.000 0.031 0.000 1.408 71 F CB -0.415 38.638 39.000 0.090 0.000 1.060 71 F HN -0.081 nan 8.300 nan 0.000 0.534 72 E N 1.404 121.222 120.200 -0.637 0.000 2.047 72 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 72 E C 1.808 178.261 176.600 -0.246 0.000 0.987 72 E CA 1.820 57.879 56.400 -0.569 0.000 0.799 72 E CB -0.554 28.476 29.700 -1.118 0.000 0.752 72 E HN 0.323 nan 8.360 nan 0.000 0.449 73 N N 0.360 118.948 118.700 -0.187 0.000 2.036 73 N HA -0.172 4.568 4.740 -0.000 0.000 0.195 73 N C 1.881 177.430 175.510 0.066 0.000 1.037 73 N CA 1.582 54.613 53.050 -0.032 0.000 0.855 73 N CB -0.500 38.025 38.487 0.063 0.000 1.033 73 N HN 0.231 nan 8.380 nan 0.000 0.423 74 L N 0.477 121.815 121.223 0.192 0.000 2.079 74 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 74 L C 2.632 179.644 176.870 0.237 0.000 1.081 74 L CA 0.962 56.008 54.840 0.343 0.000 0.752 74 L CB -0.317 42.020 42.059 0.463 0.000 0.896 74 L HN 0.193 nan 8.230 nan 0.000 0.433 75 R N 0.546 120.995 120.500 -0.085 0.000 2.070 75 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 75 R C 2.461 178.580 176.300 -0.302 0.000 1.137 75 R CA 1.592 57.290 56.100 -0.670 0.000 0.945 75 R CB -0.167 29.688 30.300 -0.742 0.000 0.845 75 R HN 0.366 nan 8.270 nan 0.000 0.430 76 R N -0.053 120.350 120.500 -0.163 0.000 2.080 76 R HA -0.102 4.238 4.340 -0.000 0.000 0.236 76 R C 2.356 178.626 176.300 -0.049 0.000 1.137 76 R CA 1.400 57.441 56.100 -0.099 0.000 0.943 76 R CB -0.705 29.552 30.300 -0.072 0.000 0.846 76 R HN 0.248 nan 8.270 nan 0.000 0.431 77 A N 1.121 123.937 122.820 -0.006 0.000 1.971 77 A HA -0.200 4.120 4.320 -0.000 0.000 0.222 77 A C 2.385 179.950 177.584 -0.030 0.000 1.182 77 A CA 2.153 54.192 52.037 0.003 0.000 0.649 77 A CB -1.201 17.825 19.000 0.043 0.000 0.818 77 A HN 0.540 nan 8.150 nan 0.000 0.458 78 G N -0.114 108.676 108.800 -0.016 0.000 2.404 78 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.214 78 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.214 78 G C 1.414 176.314 174.900 -0.000 0.000 1.189 78 G CA 0.887 45.962 45.100 -0.042 0.000 0.789 78 G HN 0.360 nan 8.290 nan 0.000 0.533 79 I N 1.186 121.742 120.570 -0.023 0.000 2.113 79 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 79 I C 2.949 179.072 176.117 0.010 0.000 1.064 79 I CA 1.002 62.300 61.300 -0.005 0.000 1.320 79 I CB -1.491 36.482 38.000 -0.045 0.000 1.028 79 I HN 0.030 nan 8.210 nan 0.000 0.406 80 V N 0.610 120.522 119.914 -0.004 0.000 2.220 80 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 80 V C 2.616 178.709 176.094 -0.001 0.000 1.049 80 V CA 2.438 64.736 62.300 -0.003 0.000 1.003 80 V CB -1.085 30.736 31.823 -0.003 0.000 0.634 80 V HN 0.440 nan 8.190 nan 0.000 0.444 81 H N 0.526 119.543 119.070 -0.089 0.000 2.321 81 H HA -0.233 4.323 4.556 -0.000 0.000 0.295 81 H C 2.117 177.372 175.328 -0.121 0.000 1.102 81 H CA 2.347 58.331 56.048 -0.107 0.000 1.266 81 H CB -0.399 29.266 29.762 -0.162 0.000 1.363 81 H HN 0.393 nan 8.280 nan 0.000 0.492 82 A N 0.342 123.081 122.820 -0.135 0.000 1.858 82 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 82 A C 2.268 179.625 177.584 -0.379 0.000 1.190 82 A CA 1.908 53.751 52.037 -0.323 0.000 0.617 82 A CB -0.682 18.176 19.000 -0.237 0.000 0.827 82 A HN 0.546 nan 8.150 nan 0.000 0.443 83 D N -0.836 119.502 120.400 -0.104 0.000 2.104 83 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 83 D C 1.977 178.279 176.300 0.003 0.000 0.994 83 D CA 1.204 55.236 54.000 0.054 0.000 0.830 83 D CB -0.290 40.556 40.800 0.075 0.000 0.959 83 D HN 0.204 nan 8.370 nan 0.000 0.452 84 M N 0.351 119.912 119.600 -0.065 0.000 2.073 84 M HA -0.157 4.323 4.480 -0.000 0.000 0.258 84 M C 2.220 178.495 176.300 -0.042 0.000 1.070 84 M CA 1.440 56.713 55.300 -0.044 0.000 1.103 84 M CB -0.732 31.807 32.600 -0.101 0.000 1.321 84 M HN -0.028 nan 8.290 nan 0.000 0.405 85 R N -0.960 119.449 120.500 -0.153 0.000 2.091 85 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 85 R C 2.272 178.611 176.300 0.066 0.000 1.136 85 R CA 1.519 57.595 56.100 -0.040 0.000 0.959 85 R CB -0.851 29.336 30.300 -0.188 0.000 0.856 85 R HN 0.564 nan 8.270 nan 0.000 0.437 86 G N -0.278 108.504 108.800 -0.029 0.000 2.421 86 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 86 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 86 G C 1.204 176.203 174.900 0.165 0.000 1.171 86 G CA 0.713 45.877 45.100 0.106 0.000 0.775 86 G HN 0.326 nan 8.290 nan 0.000 0.543 87 Y N 2.130 122.438 120.300 0.014 0.000 2.114 87 Y HA -0.117 4.433 4.550 -0.000 0.000 0.284 87 Y C 3.097 178.952 175.900 -0.075 0.000 1.143 87 Y CA 1.765 59.856 58.100 -0.015 0.000 1.135 87 Y CB -0.379 38.062 38.460 -0.031 0.000 0.980 87 Y HN 0.220 nan 8.280 nan 0.000 0.499 88 S N -0.817 114.795 115.700 -0.146 0.000 2.419 88 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 88 S C 0.595 174.831 174.600 -0.606 0.000 1.016 88 S CA 1.525 59.452 58.200 -0.455 0.000 0.974 88 S CB -0.278 62.595 63.200 -0.544 0.000 0.786 88 S HN 0.546 nan 8.310 nan 0.000 0.492 89 Y N -0.028 120.215 120.300 -0.095 0.000 2.725 89 Y HA 0.518 5.068 4.550 -0.000 0.000 0.112 89 Y C -0.067 175.800 175.900 -0.054 0.000 0.888 89 Y CA -0.889 57.166 58.100 -0.074 0.000 1.840 89 Y CB 0.334 38.758 38.460 -0.059 0.000 1.177 89 Y HN -0.014 nan 8.280 nan 0.000 0.263 90 D N -1.242 119.278 120.400 0.200 0.000 2.753 90 D HA 0.318 4.958 4.640 -0.000 0.000 0.224 90 D C 0.052 176.435 176.300 0.139 0.000 1.213 90 D CA -0.537 53.534 54.000 0.118 0.000 0.833 90 D CB 1.652 42.502 40.800 0.084 0.000 1.607 90 D HN 0.194 nan 8.370 nan 0.000 0.463 91 R N 1.214 121.817 120.500 0.172 0.000 2.139 91 R HA -0.111 4.229 4.340 -0.000 0.000 0.243 91 R C 1.485 177.926 176.300 0.235 0.000 1.145 91 R CA 1.088 57.361 56.100 0.288 0.000 0.976 91 R CB -0.000 30.451 30.300 0.252 0.000 0.866 91 R HN 0.275 nan 8.270 nan 0.000 0.449 92 R N 0.452 121.032 120.500 0.134 0.000 2.316 92 R HA -0.041 4.299 4.340 -0.000 0.000 0.202 92 R C 0.939 177.271 176.300 0.053 0.000 1.029 92 R CA 0.818 56.974 56.100 0.094 0.000 1.018 92 R CB 0.154 30.491 30.300 0.062 0.000 0.888 92 R HN 0.274 nan 8.270 nan 0.000 0.471 93 D N -0.260 120.157 120.400 0.029 0.000 2.339 93 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 93 D C -0.248 176.004 176.300 -0.079 0.000 1.050 93 D CA 0.353 54.322 54.000 -0.052 0.000 0.856 93 D CB 0.587 41.311 40.800 -0.127 0.000 0.922 93 D HN -0.037 nan 8.370 nan 0.000 0.518 94 V N 2.240 122.122 119.914 -0.054 0.000 2.470 94 V HA 0.137 4.257 4.120 -0.000 0.000 0.276 94 V C 0.752 176.823 176.094 -0.039 0.000 1.040 94 V CA 0.128 62.343 62.300 -0.141 0.000 1.008 94 V CB 0.965 32.547 31.823 -0.401 0.000 0.990 94 V HN 0.144 nan 8.190 nan 0.000 0.477 95 T N 1.403 115.929 114.554 -0.045 0.000 2.907 95 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 95 T C 1.164 175.872 174.700 0.013 0.000 1.043 95 T CA -0.021 62.084 62.100 0.009 0.000 1.003 95 T CB 1.902 70.768 68.868 -0.004 0.000 1.084 95 T HN 0.594 nan 8.240 nan 0.000 0.483 96 G N 1.248 110.089 108.800 0.069 0.000 2.421 96 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 96 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 96 G C 1.443 176.238 174.900 -0.175 0.000 1.171 96 G CA 0.984 46.121 45.100 0.061 0.000 0.775 96 G HN 0.892 nan 8.290 nan 0.000 0.543 97 R N 0.837 121.223 120.500 -0.189 0.000 2.140 97 R HA -0.141 4.199 4.340 -0.000 0.000 0.250 97 R C 2.623 178.763 176.300 -0.267 0.000 1.150 97 R CA 2.344 58.225 56.100 -0.366 0.000 0.966 97 R CB -0.648 29.608 30.300 -0.074 0.000 0.869 97 R HN 0.317 nan 8.270 nan 0.000 0.445 98 S N 0.245 115.864 115.700 -0.135 0.000 2.343 98 S HA -0.108 4.362 4.470 -0.000 0.000 0.219 98 S C 1.769 176.317 174.600 -0.087 0.000 1.033 98 S CA 1.489 59.643 58.200 -0.078 0.000 1.014 98 S CB -0.340 62.842 63.200 -0.031 0.000 0.915 98 S HN 0.206 nan 8.310 nan 0.000 0.435 99 L N 1.659 122.843 121.223 -0.066 0.000 2.083 99 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 99 L C 2.573 179.397 176.870 -0.076 0.000 1.083 99 L CA 1.492 56.274 54.840 -0.097 0.000 0.752 99 L CB -0.970 41.097 42.059 0.015 0.000 0.899 99 L HN 0.299 nan 8.230 nan 0.000 0.433 100 A N -0.271 122.477 122.820 -0.120 0.000 1.851 100 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 100 A C 2.245 179.781 177.584 -0.079 0.000 1.195 100 A CA 1.993 53.955 52.037 -0.125 0.000 0.622 100 A CB -0.746 17.862 19.000 -0.654 0.000 0.831 100 A HN 0.469 nan 8.150 nan 0.000 0.444 101 N N 0.287 118.893 118.700 -0.157 0.000 2.061 101 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 101 N C 1.996 177.451 175.510 -0.091 0.000 1.030 101 N CA 1.720 54.711 53.050 -0.098 0.000 0.856 101 N CB -0.586 37.843 38.487 -0.096 0.000 1.023 101 N HN 0.476 nan 8.380 nan 0.000 0.424 102 A N 0.772 123.492 122.820 -0.166 0.000 1.859 102 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 102 A C 2.114 179.592 177.584 -0.178 0.000 1.209 102 A CA 1.553 53.420 52.037 -0.284 0.000 0.639 102 A CB -1.402 17.250 19.000 -0.580 0.000 0.835 102 A HN 0.449 nan 8.150 nan 0.000 0.450 103 Y N -0.323 119.924 120.300 -0.089 0.000 2.114 103 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 103 Y C 3.004 178.886 175.900 -0.028 0.000 1.165 103 Y CA 0.974 59.059 58.100 -0.026 0.000 1.148 103 Y CB -0.327 38.150 38.460 0.029 0.000 0.972 103 Y HN 0.397 nan 8.280 nan 0.000 0.504 104 A N -0.124 122.771 122.820 0.125 0.000 1.892 104 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 104 A C 2.133 179.728 177.584 0.017 0.000 1.188 104 A CA 2.148 54.211 52.037 0.044 0.000 0.631 104 A CB -0.894 18.110 19.000 0.008 0.000 0.822 104 A HN 0.573 nan 8.150 nan 0.000 0.447 105 Q N -1.021 118.777 119.800 -0.004 0.000 2.079 105 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 105 Q C 2.126 178.121 176.000 -0.007 0.000 0.974 105 Q CA 2.061 57.853 55.803 -0.018 0.000 0.840 105 Q CB -0.239 28.471 28.738 -0.046 0.000 0.898 105 Q HN 0.677 nan 8.270 nan 0.000 0.430 106 T N 1.589 116.142 114.554 -0.002 0.000 2.674 106 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 106 T C 1.891 176.600 174.700 0.016 0.000 1.039 106 T CA 1.238 63.339 62.100 0.002 0.000 1.150 106 T CB -0.343 68.542 68.868 0.029 0.000 0.864 106 T HN 0.229 nan 8.240 nan 0.000 0.427 107 L N 0.769 122.033 121.223 0.068 0.000 2.079 107 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 107 L C 3.010 179.931 176.870 0.084 0.000 1.081 107 L CA 1.351 56.237 54.840 0.078 0.000 0.752 107 L CB -0.976 41.146 42.059 0.104 0.000 0.896 107 L HN 0.407 nan 8.230 nan 0.000 0.433 108 G N -1.019 107.809 108.800 0.048 0.000 2.442 108 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 108 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 108 G C 1.555 176.519 174.900 0.106 0.000 1.141 108 G CA 1.345 46.482 45.100 0.060 0.000 0.763 108 G HN 0.310 nan 8.290 nan 0.000 0.554 109 T N 1.312 115.896 114.554 0.050 0.000 2.770 109 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 109 T C 2.417 177.130 174.700 0.023 0.000 1.039 109 T CA 0.848 62.965 62.100 0.029 0.000 1.142 109 T CB -0.147 68.717 68.868 -0.007 0.000 0.868 109 T HN 0.251 nan 8.240 nan 0.000 0.435 110 I N 0.520 121.081 120.570 -0.015 0.000 2.194 110 I HA -0.186 3.984 4.170 -0.000 0.000 0.246 110 I C 2.176 178.310 176.117 0.029 0.000 1.093 110 I CA 1.492 62.742 61.300 -0.083 0.000 1.355 110 I CB -0.472 37.357 38.000 -0.285 0.000 1.046 110 I HN 0.127 nan 8.210 nan 0.000 0.413 111 F N 1.740 121.684 119.950 -0.010 0.000 2.095 111 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 111 F C 2.586 178.408 175.800 0.037 0.000 1.104 111 F CA 2.145 60.177 58.000 0.053 0.000 1.232 111 F CB -0.470 38.579 39.000 0.082 0.000 0.987 111 F HN -0.051 nan 8.300 nan 0.000 0.475 112 T N -0.696 113.923 114.554 0.108 0.000 2.857 112 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 112 T C 1.610 176.285 174.700 -0.042 0.000 1.048 112 T CA 1.783 63.897 62.100 0.023 0.000 1.139 112 T CB -0.100 68.819 68.868 0.084 0.000 0.874 112 T HN 0.313 nan 8.240 nan 0.000 0.455 113 E N -0.044 120.136 120.200 -0.032 0.000 2.256 113 E HA 0.169 4.519 4.350 -0.000 0.000 0.198 113 E C 0.808 177.379 176.600 -0.048 0.000 0.908 113 E CA -0.210 56.167 56.400 -0.038 0.000 0.915 113 E CB 0.182 29.867 29.700 -0.024 0.000 0.890 113 E HN 0.165 nan 8.360 nan 0.000 0.484 114 Q N 1.847 121.615 119.800 -0.053 0.000 2.394 114 Q HA -0.058 4.282 4.340 -0.000 0.000 0.303 114 Q C -1.615 174.360 176.000 -0.041 0.000 1.117 114 Q CA -0.336 55.442 55.803 -0.042 0.000 0.966 114 Q CB 0.536 29.244 28.738 -0.050 0.000 1.275 114 Q HN -0.038 nan 8.270 nan 0.000 0.429 115 P HA -0.160 nan 4.420 nan 0.000 0.215 115 P C -0.542 176.743 177.300 -0.025 0.000 1.157 115 P CA 1.464 64.551 63.100 -0.021 0.000 0.863 115 P CB 0.258 31.956 31.700 -0.003 0.000 0.787 116 K N 0.706 121.112 120.400 0.010 0.000 2.292 116 K HA 0.353 4.673 4.320 -0.000 0.000 0.257 116 K C -2.485 174.159 176.600 0.072 0.000 0.940 116 K CA -2.721 53.580 56.287 0.023 0.000 0.811 116 K CB 2.061 34.590 32.500 0.049 0.000 1.120 116 K HN -0.122 nan 8.250 nan 0.000 0.428 117 P HA -0.050 nan 4.420 nan 0.000 0.271 117 P C -0.921 176.591 177.300 0.352 0.000 1.233 117 P CA -0.168 63.025 63.100 0.155 0.000 0.789 117 P CB 0.371 32.138 31.700 0.111 0.000 0.951 118 Y N 0.501 120.922 120.300 0.202 0.000 2.436 118 Y HA 0.093 4.643 4.550 -0.000 0.000 0.343 118 Y C 1.203 177.217 175.900 0.190 0.000 1.008 118 Y CA -0.377 57.828 58.100 0.175 0.000 1.241 118 Y CB -0.028 38.542 38.460 0.184 0.000 1.153 118 Y HN 0.365 nan 8.280 nan 0.000 0.521 119 E N 3.523 123.830 120.200 0.178 0.000 2.222 119 E HA 0.265 4.614 4.350 -0.000 0.000 0.312 119 E C -0.853 175.836 176.600 0.149 0.000 1.263 119 E CA -0.064 56.403 56.400 0.113 0.000 1.356 119 E CB 0.042 29.772 29.700 0.050 0.000 1.180 119 E HN 0.205 nan 8.360 nan 0.000 0.494 120 V N 1.171 121.222 119.914 0.229 0.000 3.078 120 V HA 0.409 4.529 4.120 -0.000 0.000 0.311 120 V C -0.510 175.691 176.094 0.178 0.000 1.138 120 V CA -0.936 61.491 62.300 0.212 0.000 1.007 120 V CB 2.563 34.547 31.823 0.269 0.000 1.045 120 V HN 0.347 nan 8.190 nan 0.000 0.432 121 E N 1.773 122.007 120.200 0.058 0.000 2.290 121 E HA 0.700 5.050 4.350 -0.000 0.000 0.274 121 E C -1.878 174.639 176.600 -0.138 0.000 0.889 121 E CA -0.443 55.954 56.400 -0.005 0.000 0.760 121 E CB 2.031 31.735 29.700 0.007 0.000 1.206 121 E HN 0.627 nan 8.360 nan 0.000 0.419 122 I N 2.570 123.033 120.570 -0.178 0.000 2.646 122 I HA 0.474 4.644 4.170 -0.000 0.000 0.299 122 I C -0.838 175.119 176.117 -0.267 0.000 1.036 122 I CA -1.116 59.974 61.300 -0.350 0.000 1.074 122 I CB 2.041 39.755 38.000 -0.477 0.000 1.258 122 I HN 0.536 nan 8.210 nan 0.000 0.430 123 C N 5.851 124.954 119.300 -0.327 0.000 2.364 123 C HA 0.700 5.160 4.460 -0.000 0.000 0.324 123 C C -0.581 174.399 174.990 -0.018 0.000 1.234 123 C CA -0.286 58.663 59.018 -0.113 0.000 1.417 123 C CB 0.699 28.410 27.740 -0.048 0.000 2.101 123 C HN 0.525 nan 8.230 nan 0.000 0.466 124 V N 5.878 125.878 119.914 0.142 0.000 2.370 124 V HA 0.757 4.877 4.120 -0.000 0.000 0.283 124 V C 0.503 176.796 176.094 0.332 0.000 1.023 124 V CA -0.094 62.372 62.300 0.277 0.000 0.857 124 V CB 1.372 33.376 31.823 0.302 0.000 0.985 124 V HN 1.090 nan 8.190 nan 0.000 0.443 125 A N 4.397 127.446 122.820 0.382 0.000 2.331 125 A HA 0.810 5.130 4.320 -0.000 0.000 0.320 125 A C -0.469 177.314 177.584 0.331 0.000 1.138 125 A CA -0.563 51.683 52.037 0.349 0.000 0.790 125 A CB 1.209 20.465 19.000 0.427 0.000 1.206 125 A HN 0.846 nan 8.150 nan 0.000 0.470 126 E N 1.182 121.537 120.200 0.258 0.000 2.244 126 E HA 0.675 5.025 4.350 -0.000 0.000 0.266 126 E C -1.864 174.834 176.600 0.163 0.000 0.914 126 E CA -0.687 55.846 56.400 0.222 0.000 0.794 126 E CB 2.205 32.036 29.700 0.219 0.000 1.210 126 E HN 0.671 nan 8.360 nan 0.000 0.414 127 V N 3.374 123.374 119.914 0.143 0.000 2.655 127 V HA 0.559 4.679 4.120 -0.000 0.000 0.301 127 V C 0.102 176.243 176.094 0.078 0.000 1.082 127 V CA 0.071 62.427 62.300 0.094 0.000 0.899 127 V CB 1.214 33.089 31.823 0.086 0.000 1.014 127 V HN 0.868 nan 8.190 nan 0.000 0.429 128 G N 5.433 114.266 108.800 0.055 0.000 2.905 128 G HA2 0.042 4.002 3.960 -0.000 0.000 0.233 128 G HA3 0.042 4.002 3.960 -0.000 0.000 0.233 128 G C 0.079 175.006 174.900 0.045 0.000 1.243 128 G CA -0.025 45.103 45.100 0.047 0.000 0.856 128 G HN 0.952 nan 8.290 nan 0.000 0.594 129 R N -0.609 119.916 120.500 0.042 0.000 2.738 129 R HA 0.205 4.545 4.340 -0.000 0.000 0.268 129 R C 1.905 178.221 176.300 0.026 0.000 1.062 129 R CA -0.068 56.056 56.100 0.039 0.000 1.158 129 R CB 0.537 30.859 30.300 0.037 0.000 1.046 129 R HN 0.301 nan 8.270 nan 0.000 0.493 130 V N 1.544 121.473 119.914 0.024 0.000 2.242 130 V HA -0.369 3.751 4.120 -0.000 0.000 0.257 130 V C 1.988 178.089 176.094 0.011 0.000 1.073 130 V CA 2.414 64.723 62.300 0.016 0.000 1.058 130 V CB -1.324 30.508 31.823 0.015 0.000 0.664 130 V HN 1.069 nan 8.190 nan 0.000 0.451 131 G N -1.323 107.484 108.800 0.012 0.000 2.456 131 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.213 131 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.213 131 G C 0.934 175.839 174.900 0.009 0.000 1.215 131 G CA 0.760 45.866 45.100 0.009 0.000 0.805 131 G HN 0.579 nan 8.290 nan 0.000 0.537 132 S N 1.856 117.564 115.700 0.012 0.000 2.952 132 S HA -0.008 4.462 4.470 -0.000 0.000 0.351 132 S C -0.661 173.944 174.600 0.009 0.000 1.211 132 S CA 0.187 58.395 58.200 0.013 0.000 1.002 132 S CB 0.832 64.043 63.200 0.018 0.000 0.702 132 S HN 0.274 nan 8.310 nan 0.000 0.495 133 P HA 0.098 nan 4.420 nan 0.000 0.249 133 P C -0.055 177.249 177.300 0.007 0.000 1.229 133 P CA -0.091 63.012 63.100 0.005 0.000 0.788 133 P CB 0.126 31.829 31.700 0.005 0.000 1.072 134 K N 2.046 122.453 120.400 0.011 0.000 2.485 134 K HA 0.268 4.588 4.320 -0.000 0.000 0.277 134 K C -0.169 176.439 176.600 0.013 0.000 0.990 134 K CA -0.017 56.279 56.287 0.014 0.000 0.994 134 K CB -0.176 32.336 32.500 0.020 0.000 0.906 134 K HN 0.004 nan 8.250 nan 0.000 0.488 135 A N 6.406 129.236 122.820 0.016 0.000 2.327 135 A HA 0.429 4.749 4.320 -0.000 0.000 0.283 135 A C -2.096 175.500 177.584 0.020 0.000 1.127 135 A CA -1.453 50.595 52.037 0.018 0.000 0.810 135 A CB -0.348 18.671 19.000 0.031 0.000 1.066 135 A HN 0.795 nan 8.150 nan 0.000 0.492 136 P HA 0.063 nan 4.420 nan 0.000 0.269 136 P C -0.702 176.607 177.300 0.015 0.000 1.205 136 P CA 0.284 63.401 63.100 0.029 0.000 0.780 136 P CB 0.492 32.206 31.700 0.023 0.000 0.858 137 Q N 0.696 120.508 119.800 0.020 0.000 2.394 137 Q HA 0.651 4.991 4.340 -0.000 0.000 0.273 137 Q C -1.779 174.186 176.000 -0.058 0.000 1.089 137 Q CA -0.668 55.102 55.803 -0.054 0.000 0.812 137 Q CB 1.330 30.050 28.738 -0.029 0.000 1.353 137 Q HN 0.229 nan 8.270 nan 0.000 0.438 138 L N 2.608 123.699 121.223 -0.220 0.000 2.354 138 L HA 0.635 4.975 4.340 -0.000 0.000 0.264 138 L C -1.500 175.147 176.870 -0.372 0.000 1.008 138 L CA -0.423 54.319 54.840 -0.163 0.000 0.819 138 L CB 2.027 44.000 42.059 -0.143 0.000 1.339 138 L HN 0.716 nan 8.230 nan 0.000 0.420 139 Y N 0.929 121.225 120.300 -0.007 0.000 2.504 139 Y HA 0.659 5.209 4.550 -0.000 0.000 0.344 139 Y C -0.370 175.510 175.900 -0.033 0.000 1.023 139 Y CA -0.735 57.357 58.100 -0.013 0.000 1.020 139 Y CB 2.283 40.760 38.460 0.028 0.000 1.282 139 Y HN 0.374 nan 8.280 nan 0.000 0.454 140 R N 2.933 123.493 120.500 0.099 0.000 2.561 140 R HA 0.750 5.090 4.340 -0.000 0.000 0.297 140 R C -2.088 174.217 176.300 0.008 0.000 0.969 140 R CA -0.773 55.335 56.100 0.013 0.000 0.879 140 R CB 1.159 31.436 30.300 -0.040 0.000 1.178 140 R HN 0.676 nan 8.270 nan 0.000 0.445 141 I N 2.630 123.183 120.570 -0.028 0.000 2.465 141 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 141 I C 0.311 176.385 176.117 -0.072 0.000 1.014 141 I CA -0.435 60.842 61.300 -0.038 0.000 1.093 141 I CB 2.143 40.138 38.000 -0.008 0.000 1.267 141 I HN 0.615 nan 8.210 nan 0.000 0.431 142 T N 0.910 115.389 114.554 -0.124 0.000 2.952 142 T HA 0.351 4.701 4.350 -0.000 0.000 0.286 142 T C 1.115 175.676 174.700 -0.232 0.000 1.024 142 T CA -0.521 61.468 62.100 -0.185 0.000 1.029 142 T CB 0.721 69.374 68.868 -0.359 0.000 1.094 142 T HN 0.622 nan 8.240 nan 0.000 0.515 143 Y N 0.678 120.963 120.300 -0.025 0.000 2.332 143 Y HA -0.171 4.379 4.550 -0.000 0.000 0.283 143 Y C 1.555 177.368 175.900 -0.145 0.000 1.186 143 Y CA 1.592 59.708 58.100 0.026 0.000 1.266 143 Y CB -1.013 37.511 38.460 0.106 0.000 0.973 143 Y HN 0.688 nan 8.280 nan 0.000 0.548 144 D N -0.536 119.323 120.400 -0.903 0.000 2.369 144 D HA 0.165 4.805 4.640 -0.000 0.000 0.211 144 D C 1.470 177.495 176.300 -0.458 0.000 1.077 144 D CA 0.499 53.880 54.000 -1.031 0.000 0.842 144 D CB 0.024 40.056 40.800 -1.280 0.000 0.947 144 D HN 0.527 nan 8.370 nan 0.000 0.509 145 G N -0.004 108.618 108.800 -0.298 0.000 2.356 145 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.233 145 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.233 145 G C -0.284 174.527 174.900 -0.147 0.000 1.105 145 G CA 0.015 45.028 45.100 -0.145 0.000 0.861 145 G HN 0.351 nan 8.290 nan 0.000 0.493 146 S N -0.365 115.224 115.700 -0.186 0.000 2.532 146 S HA 0.869 5.339 4.470 -0.000 0.000 0.301 146 S C 0.264 174.811 174.600 -0.088 0.000 1.083 146 S CA -0.276 57.838 58.200 -0.143 0.000 1.025 146 S CB 1.873 64.957 63.200 -0.194 0.000 1.056 146 S HN 1.159 nan 8.310 nan 0.000 0.494 147 I N -0.427 120.116 120.570 -0.044 0.000 2.865 147 I HA 0.916 5.086 4.170 -0.000 0.000 0.302 147 I C -0.936 175.187 176.117 0.009 0.000 1.140 147 I CA -1.338 59.966 61.300 0.007 0.000 1.021 147 I CB 1.982 40.023 38.000 0.068 0.000 1.233 147 I HN 0.473 nan 8.210 nan 0.000 0.427 148 V N 0.242 120.165 119.914 0.015 0.000 3.078 148 V HA 0.637 4.757 4.120 -0.000 0.000 0.311 148 V C -1.483 174.564 176.094 -0.078 0.000 1.138 148 V CA -0.524 61.752 62.300 -0.038 0.000 1.007 148 V CB 2.120 33.893 31.823 -0.084 0.000 1.045 148 V HN 0.885 nan 8.190 nan 0.000 0.432 149 D N 0.561 120.858 120.400 -0.172 0.000 2.458 149 D HA 0.379 5.019 4.640 -0.000 0.000 0.258 149 D C -0.345 175.750 176.300 -0.341 0.000 1.134 149 D CA -0.218 53.562 54.000 -0.366 0.000 0.915 149 D CB 1.682 42.255 40.800 -0.379 0.000 1.028 149 D HN 0.644 nan 8.370 nan 0.000 0.508 150 E N 0.762 120.761 120.200 -0.335 0.000 2.313 150 E HA 0.116 4.466 4.350 -0.000 0.000 0.276 150 E C 0.654 177.050 176.600 -0.340 0.000 1.031 150 E CA -0.000 56.189 56.400 -0.351 0.000 0.857 150 E CB 1.313 30.798 29.700 -0.357 0.000 1.040 150 E HN 0.290 nan 8.360 nan 0.000 0.408 151 Q N 1.727 121.301 119.800 -0.376 0.000 2.281 151 Q HA 0.101 4.441 4.340 -0.000 0.000 0.215 151 Q C 0.477 176.405 176.000 -0.120 0.000 0.867 151 Q CA 0.212 55.855 55.803 -0.267 0.000 0.940 151 Q CB 0.597 29.163 28.738 -0.286 0.000 1.111 151 Q HN 0.677 nan 8.270 nan 0.000 0.513 152 H N -1.044 117.832 119.070 -0.322 0.000 2.311 152 H HA 0.185 4.741 4.556 -0.000 0.000 0.289 152 H C -0.105 174.933 175.328 -0.485 0.000 1.022 152 H CA 0.024 55.771 56.048 -0.502 0.000 1.416 152 H CB 0.907 30.242 29.762 -0.712 0.000 1.480 152 H HN 0.058 nan 8.280 nan 0.000 0.609 153 F N -0.795 118.972 119.950 -0.305 0.000 2.686 153 F HA 0.643 5.170 4.527 -0.000 0.000 0.311 153 F C -1.953 173.742 175.800 -0.174 0.000 1.128 153 F CA -1.319 56.528 58.000 -0.254 0.000 0.946 153 F CB 1.257 40.078 39.000 -0.299 0.000 1.336 153 F HN -0.279 nan 8.300 nan 0.000 0.457 154 V N 2.175 122.129 119.914 0.067 0.000 2.686 154 V HA 0.715 4.835 4.120 -0.000 0.000 0.306 154 V C -1.040 175.113 176.094 0.098 0.000 1.065 154 V CA -0.778 61.526 62.300 0.007 0.000 0.894 154 V CB 1.845 33.628 31.823 -0.065 0.000 1.004 154 V HN 0.833 nan 8.190 nan 0.000 0.424 155 V N 6.098 126.070 119.914 0.097 0.000 2.680 155 V HA 0.772 4.892 4.120 -0.000 0.000 0.309 155 V C -0.253 175.856 176.094 0.024 0.000 1.052 155 V CA -0.434 61.908 62.300 0.070 0.000 0.908 155 V CB 1.788 33.669 31.823 0.096 0.000 1.001 155 V HN 0.984 nan 8.190 nan 0.000 0.431 156 M N 2.339 121.942 119.600 0.006 0.000 2.562 156 M HA 0.843 5.323 4.480 -0.000 0.000 0.281 156 M C -0.349 175.944 176.300 -0.012 0.000 1.195 156 M CA -0.344 54.952 55.300 -0.007 0.000 0.888 156 M CB 2.219 34.800 32.600 -0.031 0.000 1.731 156 M HN 1.312 nan 8.290 nan 0.000 0.493 157 G N 0.329 109.127 108.800 -0.005 0.000 2.788 157 G HA2 0.449 4.409 3.960 -0.000 0.000 0.686 157 G HA3 0.449 4.409 3.960 -0.000 0.000 0.686 157 G C 0.127 175.031 174.900 0.006 0.000 1.147 157 G CA -0.048 45.050 45.100 -0.004 0.000 0.755 157 G HN 2.639 nan 8.290 nan 0.000 0.634 158 G N 0.345 109.152 108.800 0.011 0.000 2.574 158 G HA2 0.267 4.227 3.960 -0.000 0.000 0.282 158 G HA3 0.267 4.227 3.960 -0.000 0.000 0.282 158 G C 0.761 175.669 174.900 0.013 0.000 1.257 158 G CA 1.204 46.311 45.100 0.011 0.000 0.956 158 G HN 2.772 nan 8.290 nan 0.000 0.560 159 T N -2.116 112.444 114.554 0.010 0.000 2.727 159 T HA 0.545 4.895 4.350 -0.000 0.000 0.298 159 T C 1.526 176.233 174.700 0.012 0.000 0.942 159 T CA 0.800 62.907 62.100 0.012 0.000 0.997 159 T CB 1.139 70.012 68.868 0.009 0.000 0.917 159 T HN 1.583 nan 8.240 nan 0.000 0.487 160 T N 0.856 115.420 114.554 0.017 0.000 2.894 160 T HA -0.006 4.344 4.350 -0.000 0.000 0.258 160 T C 1.487 176.199 174.700 0.021 0.000 1.043 160 T CA 0.396 62.508 62.100 0.020 0.000 1.141 160 T CB -0.445 68.439 68.868 0.027 0.000 0.873 160 T HN 0.655 nan 8.240 nan 0.000 0.449 161 E N 2.363 122.576 120.200 0.021 0.000 2.132 161 E HA -0.201 4.149 4.350 -0.000 0.000 0.218 161 E C -0.336 176.273 176.600 0.015 0.000 1.058 161 E CA 2.200 58.612 56.400 0.020 0.000 0.882 161 E CB -1.261 28.449 29.700 0.016 0.000 0.774 161 E HN 0.532 nan 8.360 nan 0.000 0.467 162 P HA -0.134 nan 4.420 nan 0.000 0.215 162 P C 1.639 178.932 177.300 -0.011 0.000 1.157 162 P CA 1.455 64.554 63.100 -0.001 0.000 0.863 162 P CB -0.161 31.537 31.700 -0.004 0.000 0.787 163 I N 0.016 120.578 120.570 -0.012 0.000 2.286 163 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 163 I C 2.698 178.792 176.117 -0.038 0.000 1.115 163 I CA 1.321 62.603 61.300 -0.031 0.000 1.392 163 I CB -0.967 37.020 38.000 -0.022 0.000 1.065 163 I HN -0.083 nan 8.210 nan 0.000 0.418 164 A N 1.486 124.312 122.820 0.011 0.000 1.851 164 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 164 A C 2.519 180.128 177.584 0.041 0.000 1.195 164 A CA 2.939 55.017 52.037 0.069 0.000 0.622 164 A CB -1.391 17.665 19.000 0.092 0.000 0.831 164 A HN 0.514 nan 8.150 nan 0.000 0.444 165 T N -1.589 112.981 114.554 0.027 0.000 2.746 165 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 165 T C 1.972 176.656 174.700 -0.026 0.000 1.039 165 T CA 1.864 63.976 62.100 0.020 0.000 1.142 165 T CB -0.827 68.051 68.868 0.017 0.000 0.866 165 T HN 0.721 nan 8.240 nan 0.000 0.444 166 A N 1.609 124.399 122.820 -0.051 0.000 1.986 166 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 166 A C 2.460 179.961 177.584 -0.138 0.000 1.171 166 A CA 1.865 53.856 52.037 -0.077 0.000 0.640 166 A CB -0.666 18.290 19.000 -0.074 0.000 0.811 166 A HN 0.471 nan 8.150 nan 0.000 0.451 167 M N -1.884 117.572 119.600 -0.241 0.000 2.325 167 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 167 M C 2.161 178.235 176.300 -0.375 0.000 1.094 167 M CA 1.030 56.022 55.300 -0.512 0.000 1.161 167 M CB -1.041 30.882 32.600 -1.128 0.000 1.358 167 M HN 0.521 nan 8.290 nan 0.000 0.446 168 R N 1.200 121.634 120.500 -0.110 0.000 2.153 168 R HA -0.180 4.160 4.340 -0.000 0.000 0.252 168 R C -0.047 176.323 176.300 0.117 0.000 1.158 168 R CA 1.475 57.682 56.100 0.178 0.000 0.975 168 R CB 0.084 30.479 30.300 0.160 0.000 0.871 168 R HN 0.429 nan 8.270 nan 0.000 0.450 169 E N -1.050 119.168 120.200 0.031 0.000 3.167 169 E HA 0.108 4.458 4.350 -0.000 0.000 0.212 169 E C -0.625 175.969 176.600 -0.010 0.000 1.143 169 E CA -0.176 56.240 56.400 0.027 0.000 1.002 169 E CB 1.447 31.158 29.700 0.019 0.000 1.315 169 E HN 0.120 nan 8.360 nan 0.000 0.422 170 S N 0.864 116.559 115.700 -0.009 0.000 2.284 170 S HA -0.035 4.435 4.470 -0.000 0.000 0.213 170 S C -0.895 173.690 174.600 -0.026 0.000 0.861 170 S CA -0.479 57.697 58.200 -0.041 0.000 1.663 170 S CB -0.049 63.102 63.200 -0.081 0.000 1.253 170 S HN 0.446 nan 8.310 nan 0.000 0.584 171 Y N 2.756 122.989 120.300 -0.111 0.000 2.334 171 Y HA 0.799 5.349 4.550 -0.000 0.000 0.328 171 Y C -0.073 175.781 175.900 -0.077 0.000 1.130 171 Y CA -0.224 57.820 58.100 -0.093 0.000 1.163 171 Y CB 0.908 39.352 38.460 -0.027 0.000 1.207 171 Y HN 0.261 nan 8.280 nan 0.000 0.471 172 R N 2.818 122.709 120.500 -1.014 0.000 2.680 172 R HA 0.711 5.051 4.340 -0.000 0.000 0.269 172 R C -1.214 174.567 176.300 -0.866 0.000 1.026 172 R CA -0.911 54.751 56.100 -0.729 0.000 0.889 172 R CB 1.727 31.824 30.300 -0.339 0.000 1.241 172 R HN 0.837 nan 8.270 nan 0.000 0.463 173 A N 0.724 123.261 122.820 -0.472 0.000 2.346 173 A HA 0.200 4.520 4.320 -0.000 0.000 0.252 173 A C 0.343 177.838 177.584 -0.148 0.000 1.089 173 A CA 0.850 52.737 52.037 -0.251 0.000 0.797 173 A CB 0.027 18.965 19.000 -0.103 0.000 1.047 173 A HN 0.972 nan 8.150 nan 0.000 0.494 174 D N -1.793 118.577 120.400 -0.050 0.000 3.059 174 D HA -0.182 4.458 4.640 -0.000 0.000 0.222 174 D C -0.032 176.275 176.300 0.011 0.000 1.185 174 D CA 1.176 55.173 54.000 -0.005 0.000 0.904 174 D CB -1.450 39.340 40.800 -0.018 0.000 1.122 174 D HN 0.580 nan 8.370 nan 0.000 0.410 175 L N 1.051 122.254 121.223 -0.032 0.000 2.700 175 L HA -0.027 4.313 4.340 -0.000 0.000 0.272 175 L C 0.677 177.583 176.870 0.061 0.000 1.176 175 L CA 0.217 55.029 54.840 -0.046 0.000 0.961 175 L CB 0.084 42.055 42.059 -0.147 0.000 1.249 175 L HN 0.205 nan 8.230 nan 0.000 0.487 176 D N 3.120 123.536 120.400 0.028 0.000 2.505 176 D HA -0.217 4.423 4.640 -0.000 0.000 0.229 176 D C 0.905 177.197 176.300 -0.015 0.000 1.215 176 D CA 0.193 54.224 54.000 0.052 0.000 0.880 176 D CB 0.728 41.530 40.800 0.003 0.000 1.228 176 D HN 0.451 nan 8.370 nan 0.000 0.497 177 L N 2.449 123.684 121.223 0.020 0.000 1.976 177 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 177 L C 2.150 178.892 176.870 -0.213 0.000 1.071 177 L CA 2.306 57.031 54.840 -0.192 0.000 0.746 177 L CB -1.046 41.033 42.059 0.032 0.000 0.890 177 L HN 0.765 nan 8.230 nan 0.000 0.432 178 E N -0.484 119.658 120.200 -0.098 0.000 2.070 178 E HA -0.295 4.054 4.350 -0.000 0.000 0.197 178 E C 2.005 178.543 176.600 -0.104 0.000 1.004 178 E CA 1.469 57.817 56.400 -0.086 0.000 0.805 178 E CB -0.240 29.431 29.700 -0.047 0.000 0.744 178 E HN 0.654 nan 8.360 nan 0.000 0.451 179 A N 1.322 124.082 122.820 -0.100 0.000 1.877 179 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 179 A C 2.459 179.963 177.584 -0.134 0.000 1.186 179 A CA 2.135 54.112 52.037 -0.100 0.000 0.620 179 A CB -0.946 18.003 19.000 -0.085 0.000 0.822 179 A HN 0.441 nan 8.150 nan 0.000 0.443 180 A N -0.544 122.158 122.820 -0.197 0.000 1.908 180 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 180 A C 2.217 179.673 177.584 -0.214 0.000 1.181 180 A CA 1.956 53.848 52.037 -0.242 0.000 0.627 180 A CB -1.056 17.657 19.000 -0.479 0.000 0.818 180 A HN 0.474 nan 8.150 nan 0.000 0.445 181 V N -0.144 119.638 119.914 -0.220 0.000 2.392 181 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 181 V C 2.733 178.764 176.094 -0.106 0.000 1.059 181 V CA 1.953 64.161 62.300 -0.153 0.000 1.051 181 V CB -1.452 30.296 31.823 -0.125 0.000 0.658 181 V HN 0.628 nan 8.190 nan 0.000 0.455 182 G N 0.187 108.927 108.800 -0.101 0.000 2.404 182 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.214 182 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.214 182 G C 1.464 176.315 174.900 -0.081 0.000 1.189 182 G CA 0.744 45.797 45.100 -0.078 0.000 0.789 182 G HN 0.335 nan 8.290 nan 0.000 0.533 183 I N 2.131 122.645 120.570 -0.092 0.000 2.181 183 I HA -0.272 3.898 4.170 -0.000 0.000 0.247 183 I C 3.120 179.177 176.117 -0.101 0.000 1.081 183 I CA 1.599 62.844 61.300 -0.093 0.000 1.340 183 I CB -1.304 36.644 38.000 -0.088 0.000 1.036 183 I HN 0.282 nan 8.210 nan 0.000 0.417 184 A N -0.047 122.713 122.820 -0.100 0.000 1.878 184 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 184 A C 2.508 180.048 177.584 -0.073 0.000 1.192 184 A CA 1.232 53.212 52.037 -0.096 0.000 0.619 184 A CB -1.091 17.857 19.000 -0.087 0.000 0.837 184 A HN 0.223 nan 8.150 nan 0.000 0.446 185 V N 0.933 120.809 119.914 -0.063 0.000 2.688 185 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 185 V C 1.887 177.954 176.094 -0.045 0.000 1.084 185 V CA 2.369 64.642 62.300 -0.046 0.000 1.103 185 V CB -0.819 30.979 31.823 -0.041 0.000 0.688 185 V HN 0.557 nan 8.190 nan 0.000 0.480 186 N N 0.330 118.997 118.700 -0.055 0.000 2.305 186 N HA 0.068 4.808 4.740 -0.000 0.000 0.179 186 N C 1.860 177.338 175.510 -0.055 0.000 1.019 186 N CA 1.340 54.359 53.050 -0.051 0.000 0.869 186 N CB -0.243 38.212 38.487 -0.053 0.000 1.000 186 N HN 0.508 nan 8.380 nan 0.000 0.431 187 A N 1.148 123.924 122.820 -0.073 0.000 2.076 187 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 187 A C 2.268 179.817 177.584 -0.058 0.000 1.160 187 A CA 0.892 52.880 52.037 -0.082 0.000 0.653 187 A CB -0.494 18.428 19.000 -0.130 0.000 0.801 187 A HN 0.190 nan 8.150 nan 0.000 0.455 188 L N -1.576 119.618 121.223 -0.048 0.000 2.102 188 L HA -0.065 4.275 4.340 -0.000 0.000 0.202 188 L C 2.810 179.666 176.870 -0.024 0.000 1.076 188 L CA 0.560 55.381 54.840 -0.031 0.000 0.761 188 L CB -0.430 41.615 42.059 -0.025 0.000 0.921 188 L HN 0.274 nan 8.230 nan 0.000 0.444 189 R N 0.325 120.810 120.500 -0.026 0.000 2.112 189 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 189 R C 1.334 177.622 176.300 -0.019 0.000 1.137 189 R CA 1.105 57.193 56.100 -0.021 0.000 0.944 189 R CB -0.573 29.713 30.300 -0.023 0.000 0.857 189 R HN 0.385 nan 8.270 nan 0.000 0.435 190 Q N 0.489 120.275 119.800 -0.024 0.000 2.513 190 Q HA 0.219 4.559 4.340 -0.000 0.000 0.227 190 Q C -0.870 175.119 176.000 -0.017 0.000 1.257 190 Q CA 0.150 55.941 55.803 -0.020 0.000 0.915 190 Q CB 0.116 28.840 28.738 -0.024 0.000 1.507 190 Q HN 0.483 nan 8.270 nan 0.000 0.543 191 G N 2.208 111.001 108.800 -0.012 0.000 2.594 191 G HA2 0.344 4.304 3.960 -0.000 0.000 0.422 191 G HA3 0.344 4.304 3.960 -0.000 0.000 0.422 191 G C -0.146 174.750 174.900 -0.006 0.000 1.190 191 G CA -0.414 44.681 45.100 -0.008 0.000 1.234 191 G HN 1.036 nan 8.290 nan 0.000 0.584 202 D N 0.221 120.617 120.400 -0.005 0.000 3.256 202 D HA 0.386 5.026 4.640 -0.000 0.000 0.332 202 D C -0.315 175.983 176.300 -0.005 0.000 1.327 202 D CA 0.222 54.218 54.000 -0.005 0.000 0.735 202 D CB 1.222 42.017 40.800 -0.009 0.000 1.280 202 D HN 0.130 nan 8.370 nan 0.000 0.572 203 V N 0.610 120.522 119.914 -0.003 0.000 3.816 203 V HA 0.462 4.582 4.120 -0.000 0.000 0.281 203 V C 1.198 177.292 176.094 0.000 0.000 1.027 203 V CA 0.421 62.720 62.300 -0.002 0.000 1.032 203 V CB 1.076 32.898 31.823 -0.001 0.000 1.226 203 V HN 0.373 nan 8.190 nan 0.000 0.448 204 A N 1.634 124.455 122.820 0.002 0.000 2.478 204 A HA 0.220 4.540 4.320 -0.000 0.000 0.239 204 A C 1.012 178.603 177.584 0.011 0.000 1.480 204 A CA 0.987 53.028 52.037 0.006 0.000 1.308 204 A CB -0.809 18.194 19.000 0.005 0.000 0.899 204 A HN 0.745 nan 8.150 nan 0.000 0.600 205 S N 0.437 116.143 115.700 0.010 0.000 2.912 205 S HA 0.632 5.102 4.470 -0.000 0.000 0.184 205 S C -0.263 174.348 174.600 0.017 0.000 1.390 205 S CA -0.429 57.778 58.200 0.011 0.000 1.088 205 S CB -0.827 62.377 63.200 0.006 0.000 1.284 205 S HN 0.441 nan 8.310 nan 0.000 0.502 206 L N 0.908 122.147 121.223 0.027 0.000 2.357 206 L HA 0.663 5.003 4.340 -0.000 0.000 0.244 206 L C -0.508 176.399 176.870 0.062 0.000 1.115 206 L CA -1.004 53.860 54.840 0.040 0.000 0.919 206 L CB 1.759 43.839 42.059 0.035 0.000 1.532 206 L HN 0.258 nan 8.230 nan 0.000 0.416 207 E N 0.912 121.164 120.200 0.087 0.000 2.235 207 E HA 0.533 4.883 4.350 -0.000 0.000 0.252 207 E C -1.999 174.677 176.600 0.126 0.000 0.886 207 E CA -0.393 56.084 56.400 0.129 0.000 0.767 207 E CB 1.930 31.736 29.700 0.177 0.000 1.205 207 E HN 0.336 nan 8.360 nan 0.000 0.421 208 V N 2.824 122.800 119.914 0.104 0.000 2.495 208 V HA 0.863 4.983 4.120 -0.000 0.000 0.298 208 V C -0.163 175.975 176.094 0.074 0.000 1.031 208 V CA -0.450 61.906 62.300 0.095 0.000 0.871 208 V CB 1.281 33.136 31.823 0.053 0.000 0.988 208 V HN 0.791 nan 8.190 nan 0.000 0.432 209 A N 3.676 126.552 122.820 0.093 0.000 2.569 209 A HA 0.981 5.301 4.320 -0.000 0.000 0.290 209 A C -1.419 176.196 177.584 0.051 0.000 1.136 209 A CA -0.674 51.327 52.037 -0.060 0.000 0.710 209 A CB 2.278 21.134 19.000 -0.241 0.000 1.303 209 A HN 1.075 nan 8.150 nan 0.000 0.413 210 V N -0.114 119.717 119.914 -0.139 0.000 3.147 210 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 210 V C -1.858 174.225 176.094 -0.018 0.000 1.209 210 V CA -0.566 61.799 62.300 0.109 0.000 1.023 210 V CB 2.070 33.993 31.823 0.167 0.000 1.059 210 V HN 0.915 nan 8.190 nan 0.000 0.435 211 L N 4.036 125.380 121.223 0.202 0.000 2.426 211 L HA 0.526 4.866 4.340 -0.000 0.000 0.255 211 L C -0.278 176.642 176.870 0.083 0.000 1.080 211 L CA -0.091 54.857 54.840 0.179 0.000 0.960 211 L CB 0.481 42.741 42.059 0.335 0.000 1.326 211 L HN 0.686 nan 8.230 nan 0.000 0.441 212 D N 1.437 121.863 120.400 0.043 0.000 2.342 212 D HA -0.054 4.586 4.640 -0.000 0.000 0.260 212 D C 0.998 177.298 176.300 0.000 0.000 1.278 212 D CA 0.374 54.377 54.000 0.004 0.000 0.910 212 D CB 0.954 41.766 40.800 0.020 0.000 1.079 212 D HN 0.572 nan 8.370 nan 0.000 0.496 213 Q N 2.647 122.424 119.800 -0.039 0.000 2.364 213 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 213 Q C 1.515 177.509 176.000 -0.010 0.000 0.970 213 Q CA 1.065 56.857 55.803 -0.019 0.000 0.888 213 Q CB 0.180 28.890 28.738 -0.046 0.000 0.951 213 Q HN 0.533 nan 8.270 nan 0.000 0.469 214 S N -0.402 115.289 115.700 -0.015 0.000 2.402 214 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 214 S C 0.919 175.523 174.600 0.007 0.000 1.021 214 S CA -0.058 58.140 58.200 -0.005 0.000 0.974 214 S CB -0.091 63.107 63.200 -0.003 0.000 0.800 214 S HN 0.219 nan 8.310 nan 0.000 0.484 215 R N 2.955 123.464 120.500 0.014 0.000 2.698 215 R HA 0.182 4.522 4.340 -0.000 0.000 0.266 215 R C -1.181 175.131 176.300 0.020 0.000 1.026 215 R CA -0.827 55.285 56.100 0.021 0.000 1.102 215 R CB 0.295 30.614 30.300 0.031 0.000 0.978 215 R HN 0.290 nan 8.270 nan 0.000 0.436 216 P HA -0.012 nan 4.420 nan 0.000 0.220 216 P C -0.085 177.224 177.300 0.016 0.000 1.154 216 P CA 1.266 64.376 63.100 0.016 0.000 0.830 216 P CB 0.601 32.308 31.700 0.012 0.000 0.803 217 R N -1.540 118.968 120.500 0.012 0.000 2.242 217 R HA 0.289 4.629 4.340 -0.000 0.000 0.138 217 R C 2.499 178.799 176.300 -0.001 0.000 2.004 217 R CA -0.480 55.620 56.100 0.000 0.000 1.618 217 R CB -0.483 29.809 30.300 -0.013 0.000 1.371 217 R HN -0.250 nan 8.270 nan 0.000 0.480 218 R N 1.133 121.631 120.500 -0.003 0.000 2.113 218 R HA -0.147 4.193 4.340 -0.000 0.000 0.244 218 R C 1.589 177.935 176.300 0.078 0.000 1.142 218 R CA 1.781 57.889 56.100 0.013 0.000 0.953 218 R CB -0.828 29.489 30.300 0.028 0.000 0.860 218 R HN 0.612 nan 8.270 nan 0.000 0.438 219 A N -0.739 122.132 122.820 0.084 0.000 4.395 219 A HA -0.289 4.031 4.320 -0.000 0.000 0.264 219 A C 0.556 178.236 177.584 0.161 0.000 0.822 219 A CA 1.612 53.714 52.037 0.108 0.000 1.118 219 A CB -2.146 16.920 19.000 0.111 0.000 1.060 219 A HN 0.363 nan 8.150 nan 0.000 0.780 220 F N 0.718 120.689 119.950 0.034 0.000 2.408 220 F HA 0.681 5.207 4.527 -0.000 0.000 0.344 220 F C 0.480 176.296 175.800 0.028 0.000 1.112 220 F CA -0.361 57.662 58.000 0.037 0.000 1.096 220 F CB 0.742 39.745 39.000 0.006 0.000 1.129 220 F HN 0.349 nan 8.300 nan 0.000 0.486 221 R N 5.877 126.129 120.500 -0.414 0.000 2.584 221 R HA 0.404 4.744 4.340 -0.000 0.000 0.276 221 R C -1.333 174.759 176.300 -0.346 0.000 1.046 221 R CA -0.863 55.118 56.100 -0.198 0.000 0.906 221 R CB 1.760 32.014 30.300 -0.076 0.000 1.215 221 R HN 0.820 nan 8.270 nan 0.000 0.449 222 R N 3.701 124.127 120.500 -0.124 0.000 2.368 222 R HA 0.414 4.754 4.340 -0.000 0.000 0.302 222 R C -0.206 176.081 176.300 -0.022 0.000 1.002 222 R CA -0.481 55.577 56.100 -0.071 0.000 0.929 222 R CB 1.072 31.402 30.300 0.050 0.000 1.073 222 R HN 0.480 nan 8.270 nan 0.000 0.464 223 I N 3.866 124.430 120.570 -0.010 0.000 2.291 223 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 223 I C 1.041 177.174 176.117 0.027 0.000 1.064 223 I CA -0.263 61.043 61.300 0.009 0.000 1.269 223 I CB 1.203 39.208 38.000 0.008 0.000 1.418 223 I HN 0.736 nan 8.210 nan 0.000 0.485 224 A N 5.220 128.057 122.820 0.029 0.000 2.199 224 A HA 0.240 4.560 4.320 -0.000 0.000 0.300 224 A C 1.594 179.196 177.584 0.029 0.000 1.308 224 A CA 0.903 52.961 52.037 0.034 0.000 0.886 224 A CB -0.602 18.417 19.000 0.030 0.000 1.139 224 A HN 0.811 nan 8.150 nan 0.000 0.513 225 G N -2.588 106.228 108.800 0.027 0.000 2.471 225 G HA2 0.077 4.037 3.960 -0.000 0.000 0.211 225 G HA3 0.077 4.037 3.960 -0.000 0.000 0.211 225 G C 1.339 176.248 174.900 0.015 0.000 1.194 225 G CA 1.260 46.372 45.100 0.021 0.000 0.816 225 G HN 0.647 nan 8.290 nan 0.000 0.545 226 T N 1.984 116.547 114.554 0.014 0.000 2.737 226 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 226 T C 2.631 177.337 174.700 0.009 0.000 1.040 226 T CA 1.672 63.778 62.100 0.011 0.000 1.142 226 T CB -0.276 68.599 68.868 0.011 0.000 0.861 226 T HN 0.349 nan 8.240 nan 0.000 0.456 227 A N 0.250 123.076 122.820 0.011 0.000 2.067 227 A HA 0.284 4.604 4.320 -0.000 0.000 0.217 227 A C 2.219 179.805 177.584 0.005 0.000 1.156 227 A CA 0.493 52.535 52.037 0.008 0.000 0.683 227 A CB -0.495 18.512 19.000 0.011 0.000 0.808 227 A HN 0.462 nan 8.150 nan 0.000 0.455 228 L N -0.804 120.423 121.223 0.006 0.000 2.131 228 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 228 L C 2.424 179.293 176.870 -0.002 0.000 1.087 228 L CA 0.812 55.653 54.840 0.002 0.000 0.767 228 L CB -0.281 41.784 42.059 0.009 0.000 0.917 228 L HN 0.346 nan 8.230 nan 0.000 0.441 229 E N 0.387 120.588 120.200 0.000 0.000 2.086 229 E HA -0.306 4.044 4.350 -0.000 0.000 0.200 229 E C 1.649 178.246 176.600 -0.006 0.000 1.012 229 E CA 1.438 57.837 56.400 -0.002 0.000 0.812 229 E CB -0.335 29.365 29.700 0.000 0.000 0.743 229 E HN 0.625 nan 8.360 nan 0.000 0.453 230 Q N -0.169 119.628 119.800 -0.006 0.000 2.307 230 Q HA 0.134 4.474 4.340 -0.000 0.000 0.216 230 Q C 1.337 177.329 176.000 -0.015 0.000 0.931 230 Q CA 0.048 55.846 55.803 -0.008 0.000 0.953 230 Q CB 0.188 28.923 28.738 -0.005 0.000 1.006 230 Q HN 0.227 nan 8.270 nan 0.000 0.472 231 L N -2.067 119.145 121.223 -0.019 0.000 3.048 231 L HA 0.187 4.527 4.340 -0.000 0.000 0.278 231 L C 0.146 176.995 176.870 -0.035 0.000 1.057 231 L CA -0.106 54.716 54.840 -0.030 0.000 1.073 231 L CB 0.946 42.984 42.059 -0.034 0.000 1.802 231 L HN -0.008 nan 8.230 nan 0.000 0.562 232 V N 4.701 124.599 119.914 -0.026 0.000 2.372 232 V HA 0.343 4.463 4.120 -0.000 0.000 0.261 232 V C -1.782 174.298 176.094 -0.024 0.000 1.055 232 V CA -1.465 60.820 62.300 -0.026 0.000 0.930 232 V CB 0.651 32.464 31.823 -0.018 0.000 1.031 232 V HN 0.013 nan 8.190 nan 0.000 0.479 233 P HA 0.394 nan 4.420 nan 0.000 0.274 233 P C -0.354 176.933 177.300 -0.022 0.000 1.246 233 P CA -0.277 62.807 63.100 -0.026 0.000 0.795 233 P CB 1.390 33.071 31.700 -0.032 0.000 1.006 234 A N 1.042 123.851 122.820 -0.019 0.000 2.298 234 A HA 0.506 4.826 4.320 -0.000 0.000 0.302 234 A C 0.509 178.082 177.584 -0.017 0.000 1.177 234 A CA -0.474 51.553 52.037 -0.016 0.000 0.912 234 A CB 0.287 19.279 19.000 -0.013 0.000 1.331 234 A HN 0.677 nan 8.150 nan 0.000 0.504 235 E N 0.000 120.191 120.200 -0.015 0.000 2.725 235 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 235 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 235 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440