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 1fj1_1_F DATA FIRST_RESID 23 DATA SEQUENCE SLDEKNSVSV DLPGEMKVLV SKEKNKDGKY DLIATVDKLE LKGTSDKNNG DATA SEQUENCE SGVLEGVKAD KCKVKLTISD DLGQTTLEVF KEDGKTLVSK KVTSKDKSST DATA SEQUENCE EEKFNEKGEV SEKIITRADG TRLEYTGIKS DGSGKAKEVL KGYVLEGTLT DATA SEQUENCE AEKTTLVVKE GTVTLSKNIS KSGEVSVELN DTDSSAATKK TAAWNSGTST DATA SEQUENCE LTITVNSKKT KDLVFTKENT ITVQQYDSNG TKLEGSAVEI TKLDEIKNAL DATA SEQUENCE K 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.608 174.600 0.013 0.000 1.055 23 S CA 0.000 58.208 58.200 0.014 0.000 1.107 23 S CB 0.000 63.207 63.200 0.012 0.000 0.593 24 L N 1.390 122.621 121.223 0.014 0.000 2.433 24 L HA 0.633 4.973 4.340 -0.000 0.000 0.200 24 L C -0.074 176.801 176.870 0.009 0.000 1.059 24 L CA 1.285 56.131 54.840 0.011 0.000 0.835 24 L CB 0.444 42.511 42.059 0.013 0.000 1.076 24 L HN 0.572 nan 8.230 nan 0.000 0.481 25 D N -2.524 117.882 120.400 0.011 0.000 2.623 25 D HA 0.152 4.792 4.640 -0.000 0.000 0.241 25 D C 0.387 176.693 176.300 0.010 0.000 1.241 25 D CA -0.249 53.757 54.000 0.008 0.000 0.788 25 D CB 1.209 42.013 40.800 0.006 0.000 1.413 25 D HN -0.117 nan 8.370 nan 0.000 0.429 26 E N 1.262 121.467 120.200 0.008 0.000 2.028 26 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 26 E C 1.161 177.767 176.600 0.009 0.000 0.988 26 E CA 1.292 57.697 56.400 0.008 0.000 0.799 26 E CB 0.109 29.813 29.700 0.006 0.000 0.755 26 E HN 0.330 nan 8.360 nan 0.000 0.447 27 K N 1.201 121.606 120.400 0.008 0.000 2.021 27 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 27 K C 1.332 177.939 176.600 0.011 0.000 1.047 27 K CA 0.562 56.855 56.287 0.008 0.000 0.943 27 K CB -0.227 32.276 32.500 0.005 0.000 0.725 27 K HN 0.117 nan 8.250 nan 0.000 0.439 28 N N 0.209 118.915 118.700 0.010 0.000 2.489 28 N HA 0.061 4.801 4.740 -0.000 0.000 0.284 28 N C -0.984 174.538 175.510 0.019 0.000 1.158 28 N CA 0.013 53.070 53.050 0.012 0.000 0.965 28 N CB 1.541 40.030 38.487 0.003 0.000 1.195 28 N HN 0.023 nan 8.380 nan 0.000 0.506 29 S N -0.303 115.416 115.700 0.031 0.000 4.012 29 S HA -0.099 4.371 4.470 -0.000 0.000 0.494 29 S C -0.238 174.384 174.600 0.038 0.000 0.810 29 S CA 0.062 58.287 58.200 0.041 0.000 1.309 29 S CB -1.862 61.355 63.200 0.030 0.000 0.822 29 S HN 0.565 nan 8.310 nan 0.000 0.644 30 V N 1.799 121.740 119.914 0.045 0.000 2.843 30 V HA 0.141 4.261 4.120 -0.000 0.000 0.305 30 V C 1.052 177.162 176.094 0.027 0.000 1.120 30 V CA 0.650 62.970 62.300 0.034 0.000 1.254 30 V CB 1.423 33.267 31.823 0.036 0.000 0.901 30 V HN 0.794 nan 8.190 nan 0.000 0.503 31 S N 4.218 119.929 115.700 0.020 0.000 2.420 31 S HA 0.469 4.939 4.470 -0.000 0.000 0.313 31 S C -0.668 173.940 174.600 0.012 0.000 1.079 31 S CA -0.501 57.709 58.200 0.016 0.000 1.104 31 S CB 1.086 64.294 63.200 0.013 0.000 0.969 31 S HN 0.671 nan 8.310 nan 0.000 0.471 32 V N 4.792 124.713 119.914 0.010 0.000 2.547 32 V HA 0.404 4.524 4.120 -0.000 0.000 0.299 32 V C -0.132 175.966 176.094 0.005 0.000 1.040 32 V CA -0.909 61.394 62.300 0.006 0.000 0.913 32 V CB 1.726 33.549 31.823 0.001 0.000 0.992 32 V HN 0.954 nan 8.190 nan 0.000 0.449 33 D N 5.648 126.050 120.400 0.004 0.000 2.358 33 D HA 0.164 4.804 4.640 -0.000 0.000 0.258 33 D C -0.503 175.799 176.300 0.004 0.000 1.223 33 D CA 0.064 54.067 54.000 0.005 0.000 0.886 33 D CB 0.668 41.470 40.800 0.004 0.000 1.120 33 D HN 0.431 nan 8.370 nan 0.000 0.482 34 L N 5.862 127.088 121.223 0.006 0.000 2.275 34 L HA 0.278 4.618 4.340 -0.000 0.000 0.288 34 L C -2.020 174.854 176.870 0.007 0.000 1.046 34 L CA -1.923 52.921 54.840 0.006 0.000 0.805 34 L CB 1.613 43.677 42.059 0.009 0.000 1.193 34 L HN 0.201 nan 8.230 nan 0.000 0.426 35 P HA 0.137 nan 4.420 nan 0.000 0.266 35 P C 0.467 177.773 177.300 0.010 0.000 1.419 35 P CA 0.307 63.411 63.100 0.007 0.000 1.112 35 P CB 0.472 32.175 31.700 0.006 0.000 1.438 36 G N 1.737 110.543 108.800 0.010 0.000 4.251 36 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.221 36 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.221 36 G C -0.097 174.810 174.900 0.011 0.000 0.836 36 G CA -0.544 44.563 45.100 0.012 0.000 1.033 36 G HN 0.319 nan 8.290 nan 0.000 0.759 37 E N -0.602 119.604 120.200 0.009 0.000 2.442 37 E HA -0.170 4.180 4.350 -0.000 0.000 0.256 37 E C 0.270 176.876 176.600 0.010 0.000 1.095 37 E CA 1.437 57.842 56.400 0.009 0.000 0.747 37 E CB -1.777 27.928 29.700 0.008 0.000 1.310 37 E HN 0.729 nan 8.360 nan 0.000 0.396 38 M N -0.411 119.195 119.600 0.011 0.000 2.622 38 M HA 0.483 4.963 4.480 -0.000 0.000 0.276 38 M C -0.745 175.561 176.300 0.011 0.000 1.265 38 M CA -0.761 54.546 55.300 0.012 0.000 0.850 38 M CB 2.609 35.218 32.600 0.014 0.000 1.720 38 M HN -0.147 nan 8.290 nan 0.000 0.465 39 K N 1.049 121.456 120.400 0.011 0.000 2.541 39 K HA 0.621 4.941 4.320 -0.000 0.000 0.250 39 K C -1.737 174.870 176.600 0.012 0.000 0.950 39 K CA -0.595 55.698 56.287 0.011 0.000 0.805 39 K CB 3.140 35.645 32.500 0.010 0.000 1.166 39 K HN 0.438 nan 8.250 nan 0.000 0.430 40 V N 5.063 124.985 119.914 0.012 0.000 2.435 40 V HA 0.432 4.552 4.120 -0.000 0.000 0.290 40 V C -1.299 174.805 176.094 0.016 0.000 1.030 40 V CA -0.882 61.426 62.300 0.014 0.000 0.881 40 V CB 0.975 32.806 31.823 0.013 0.000 0.983 40 V HN 0.559 nan 8.190 nan 0.000 0.445 41 L N 7.561 128.796 121.223 0.020 0.000 2.255 41 L HA 0.449 4.789 4.340 -0.000 0.000 0.289 41 L C 0.700 177.592 176.870 0.036 0.000 1.046 41 L CA 0.323 55.178 54.840 0.025 0.000 0.816 41 L CB 1.214 43.287 42.059 0.023 0.000 1.197 41 L HN 0.551 nan 8.230 nan 0.000 0.427 42 V N 1.155 121.095 119.914 0.044 0.000 3.254 42 V HA 0.189 4.309 4.120 -0.000 0.000 0.163 42 V C 0.786 176.943 176.094 0.105 0.000 0.803 42 V CA -0.030 62.315 62.300 0.075 0.000 1.254 42 V CB 0.029 31.896 31.823 0.074 0.000 0.935 42 V HN 0.772 nan 8.190 nan 0.000 0.363 43 S N -2.521 113.284 115.700 0.174 0.000 2.579 43 S HA 0.528 4.998 4.470 -0.000 0.000 0.272 43 S C -0.052 174.634 174.600 0.143 0.000 1.141 43 S CA -0.665 57.620 58.200 0.141 0.000 0.843 43 S CB 1.958 65.242 63.200 0.139 0.000 1.122 43 S HN 0.544 nan 8.310 nan 0.000 0.468 44 K N 1.715 122.144 120.400 0.048 0.000 2.143 44 K HA 0.320 4.640 4.320 -0.000 0.000 0.209 44 K C 1.539 178.142 176.600 0.006 0.000 1.042 44 K CA 1.549 57.860 56.287 0.041 0.000 1.000 44 K CB -0.609 31.897 32.500 0.009 0.000 1.134 44 K HN 0.619 nan 8.250 nan 0.000 0.456 45 E N 0.101 120.259 120.200 -0.070 0.000 2.008 45 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 45 E C 0.430 176.811 176.600 -0.366 0.000 0.986 45 E CA 1.367 57.690 56.400 -0.129 0.000 0.807 45 E CB 0.136 29.778 29.700 -0.096 0.000 0.766 45 E HN 0.208 nan 8.360 nan 0.000 0.450 46 K N -1.835 118.344 120.400 -0.368 0.000 3.576 46 K HA 0.110 4.430 4.320 -0.000 0.000 0.461 46 K C -1.613 174.825 176.600 -0.270 0.000 0.855 46 K CA -0.267 55.696 56.287 -0.540 0.000 0.746 46 K CB 0.207 32.410 32.500 -0.495 0.000 1.444 46 K HN 0.171 nan 8.250 nan 0.000 0.568 47 N N 0.511 119.086 118.700 -0.208 0.000 3.002 47 N HA 0.244 4.984 4.740 -0.000 0.000 0.331 47 N C 0.060 175.524 175.510 -0.077 0.000 1.384 47 N CA -0.652 52.334 53.050 -0.107 0.000 0.780 47 N CB 1.312 39.758 38.487 -0.067 0.000 1.492 47 N HN 0.559 nan 8.380 nan 0.000 0.608 48 K N -0.736 119.634 120.400 -0.049 0.000 2.005 48 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 48 K C -0.409 176.173 176.600 -0.029 0.000 1.044 48 K CA 1.366 57.632 56.287 -0.036 0.000 0.942 48 K CB -0.183 32.301 32.500 -0.026 0.000 0.727 48 K HN 0.751 nan 8.250 nan 0.000 0.439 49 D N -0.457 119.929 120.400 -0.022 0.000 2.517 49 D HA 0.302 4.942 4.640 -0.000 0.000 0.301 49 D C 0.357 176.652 176.300 -0.009 0.000 1.202 49 D CA -0.149 53.842 54.000 -0.015 0.000 0.910 49 D CB 1.050 41.844 40.800 -0.011 0.000 1.021 49 D HN 0.484 nan 8.370 nan 0.000 0.499 50 G N 1.440 110.234 108.800 -0.010 0.000 2.204 50 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.153 50 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.153 50 G C -1.124 173.785 174.900 0.015 0.000 1.295 50 G CA -0.864 44.239 45.100 0.005 0.000 1.257 50 G HN 0.313 nan 8.290 nan 0.000 0.495 51 K N -0.149 120.279 120.400 0.046 0.000 2.132 51 K HA 0.721 5.041 4.320 -0.000 0.000 0.241 51 K C -0.125 176.554 176.600 0.132 0.000 1.000 51 K CA -0.615 55.740 56.287 0.113 0.000 0.911 51 K CB 0.153 32.728 32.500 0.126 0.000 1.093 51 K HN 0.448 nan 8.250 nan 0.000 0.460 52 Y N 1.255 121.554 120.300 -0.001 0.000 2.850 52 Y HA -0.142 4.408 4.550 -0.000 0.000 0.352 52 Y C 0.666 176.564 175.900 -0.002 0.000 1.275 52 Y CA 0.731 58.831 58.100 -0.001 0.000 1.463 52 Y CB 0.029 38.489 38.460 -0.000 0.000 1.337 52 Y HN 0.664 nan 8.280 nan 0.000 0.671 53 D N -0.378 120.120 120.400 0.163 0.000 2.531 53 D HA 0.707 5.347 4.640 -0.000 0.000 0.244 53 D C -1.429 174.924 176.300 0.089 0.000 1.090 53 D CA -0.800 53.253 54.000 0.089 0.000 0.989 53 D CB 1.558 42.381 40.800 0.038 0.000 1.433 53 D HN 0.346 nan 8.370 nan 0.000 0.492 54 L N -3.373 117.884 121.223 0.056 0.000 3.079 54 L HA 0.728 5.068 4.340 -0.000 0.000 0.278 54 L C -1.308 175.579 176.870 0.029 0.000 1.026 54 L CA -0.910 53.957 54.840 0.045 0.000 0.963 54 L CB 0.796 42.884 42.059 0.048 0.000 1.526 54 L HN 0.582 nan 8.230 nan 0.000 0.397 55 I N -1.161 119.424 120.570 0.025 0.000 3.493 55 I HA 1.016 5.186 4.170 -0.000 0.000 0.315 55 I C -0.809 175.319 176.117 0.018 0.000 1.202 55 I CA -0.834 60.477 61.300 0.019 0.000 0.943 55 I CB 2.035 40.044 38.000 0.016 0.000 1.349 55 I HN 1.072 nan 8.210 nan 0.000 0.480 56 A N 0.539 123.368 122.820 0.016 0.000 2.538 56 A HA 0.496 4.816 4.320 -0.000 0.000 0.306 56 A C -1.026 176.567 177.584 0.015 0.000 0.999 56 A CA -0.507 51.539 52.037 0.015 0.000 0.829 56 A CB 0.552 19.562 19.000 0.016 0.000 1.143 56 A HN 0.527 nan 8.150 nan 0.000 0.378 57 T N 2.227 116.789 114.554 0.014 0.000 2.729 57 T HA 0.502 4.852 4.350 -0.000 0.000 0.296 57 T C -0.044 174.665 174.700 0.015 0.000 0.928 57 T CA -0.074 62.034 62.100 0.013 0.000 1.045 57 T CB 0.575 69.450 68.868 0.012 0.000 0.902 57 T HN 0.817 nan 8.240 nan 0.000 0.500 58 V N 3.911 123.835 119.914 0.017 0.000 2.448 58 V HA 0.293 4.413 4.120 -0.000 0.000 0.295 58 V C 0.381 176.486 176.094 0.019 0.000 1.025 58 V CA -0.851 61.460 62.300 0.019 0.000 0.859 58 V CB 1.453 33.290 31.823 0.024 0.000 0.988 58 V HN 0.962 nan 8.190 nan 0.000 0.431 59 D N 4.431 124.842 120.400 0.018 0.000 2.802 59 D HA -0.228 4.412 4.640 -0.000 0.000 0.229 59 D C 0.662 176.972 176.300 0.016 0.000 1.203 59 D CA 1.009 55.019 54.000 0.017 0.000 0.712 59 D CB -0.679 40.133 40.800 0.021 0.000 0.973 59 D HN 0.915 nan 8.370 nan 0.000 0.407 60 K N -1.026 119.382 120.400 0.013 0.000 3.156 60 K HA -0.212 4.108 4.320 -0.000 0.000 0.266 60 K C 0.231 176.839 176.600 0.012 0.000 0.966 60 K CA 0.856 57.150 56.287 0.012 0.000 0.719 60 K CB -0.969 31.538 32.500 0.011 0.000 1.333 60 K HN 0.384 nan 8.250 nan 0.000 0.468 61 L N -0.146 121.085 121.223 0.013 0.000 2.562 61 L HA 0.071 4.411 4.340 -0.000 0.000 0.307 61 L C -0.222 176.656 176.870 0.013 0.000 1.292 61 L CA 0.053 54.901 54.840 0.013 0.000 0.654 61 L CB 0.499 42.567 42.059 0.015 0.000 0.997 61 L HN 0.275 nan 8.230 nan 0.000 0.521 62 E N 1.611 121.818 120.200 0.012 0.000 2.892 62 E HA 0.054 4.404 4.350 -0.000 0.000 0.273 62 E C -1.229 175.378 176.600 0.011 0.000 0.921 62 E CA 0.789 57.197 56.400 0.012 0.000 0.968 62 E CB 0.424 30.130 29.700 0.011 0.000 0.941 62 E HN 0.556 nan 8.360 nan 0.000 0.492 63 L N 4.952 126.183 121.223 0.012 0.000 2.438 63 L HA 0.390 4.730 4.340 -0.000 0.000 0.270 63 L C -0.263 176.613 176.870 0.009 0.000 0.972 63 L CA -0.994 53.852 54.840 0.010 0.000 0.831 63 L CB 1.827 43.893 42.059 0.011 0.000 1.273 63 L HN 0.571 nan 8.230 nan 0.000 0.405 64 K N 1.380 121.784 120.400 0.006 0.000 2.095 64 K HA 0.920 5.240 4.320 -0.000 0.000 0.252 64 K C -0.196 176.407 176.600 0.005 0.000 0.977 64 K CA -0.633 55.658 56.287 0.007 0.000 0.900 64 K CB 2.192 34.696 32.500 0.007 0.000 1.060 64 K HN 0.617 nan 8.250 nan 0.000 0.449 65 G N 0.061 108.866 108.800 0.008 0.000 2.649 65 G HA2 0.484 4.444 3.960 -0.000 0.000 0.290 65 G HA3 0.484 4.444 3.960 -0.000 0.000 0.290 65 G C -1.487 173.422 174.900 0.015 0.000 1.426 65 G CA -0.869 44.234 45.100 0.006 0.000 0.794 65 G HN 0.731 nan 8.290 nan 0.000 0.483 66 T N -1.808 112.756 114.554 0.016 0.000 2.824 66 T HA 0.751 5.101 4.350 -0.000 0.000 0.282 66 T C 0.556 175.276 174.700 0.032 0.000 0.993 66 T CA 0.179 62.296 62.100 0.029 0.000 0.967 66 T CB 1.579 70.462 68.868 0.026 0.000 0.960 66 T HN 1.243 nan 8.240 nan 0.000 0.441 67 S N 1.671 117.401 115.700 0.050 0.000 2.638 67 S HA 0.511 4.981 4.470 -0.000 0.000 0.256 67 S C 0.432 175.068 174.600 0.060 0.000 1.089 67 S CA -0.230 57.995 58.200 0.040 0.000 1.020 67 S CB 1.008 64.222 63.200 0.024 0.000 1.252 67 S HN 0.819 nan 8.310 nan 0.000 0.542 68 D N -0.813 119.608 120.400 0.035 0.000 2.680 68 D HA 0.208 4.848 4.640 -0.000 0.000 0.295 68 D C 0.133 176.410 176.300 -0.037 0.000 1.097 68 D CA 0.152 54.178 54.000 0.043 0.000 0.952 68 D CB 0.440 41.248 40.800 0.014 0.000 1.491 68 D HN 0.128 nan 8.370 nan 0.000 0.486 69 K N 0.977 121.283 120.400 -0.157 0.000 2.627 69 K HA 0.224 4.544 4.320 -0.000 0.000 0.269 69 K C 0.655 176.851 176.600 -0.673 0.000 1.029 69 K CA -0.174 55.885 56.287 -0.380 0.000 1.026 69 K CB -0.053 32.313 32.500 -0.224 0.000 1.350 69 K HN 0.258 nan 8.250 nan 0.000 0.506 70 N N 0.291 118.600 118.700 -0.652 0.000 2.458 70 N HA 0.050 4.790 4.740 -0.000 0.000 0.274 70 N C -0.437 174.966 175.510 -0.178 0.000 1.242 70 N CA -0.204 52.533 53.050 -0.522 0.000 0.904 70 N CB 0.093 38.264 38.487 -0.526 0.000 1.206 70 N HN 0.376 nan 8.380 nan 0.000 0.510 71 N N -0.348 118.276 118.700 -0.126 0.000 2.496 71 N HA 0.158 4.898 4.740 -0.000 0.000 0.262 71 N C 0.947 176.438 175.510 -0.031 0.000 0.981 71 N CA 0.652 53.667 53.050 -0.058 0.000 0.903 71 N CB 0.412 38.865 38.487 -0.056 0.000 1.737 71 N HN 0.139 nan 8.380 nan 0.000 0.715 72 G N -0.749 108.029 108.800 -0.036 0.000 4.611 72 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.220 72 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.220 72 G C -0.136 174.755 174.900 -0.016 0.000 0.717 72 G CA 0.100 45.191 45.100 -0.015 0.000 0.953 72 G HN 0.134 nan 8.290 nan 0.000 0.728 73 S N 0.900 116.581 115.700 -0.032 0.000 2.889 73 S HA 0.415 4.885 4.470 -0.000 0.000 0.235 73 S C 0.998 175.589 174.600 -0.015 0.000 0.978 73 S CA 0.653 58.837 58.200 -0.027 0.000 1.010 73 S CB 0.042 63.216 63.200 -0.044 0.000 0.799 73 S HN 1.016 nan 8.310 nan 0.000 0.534 74 G N 0.486 109.283 108.800 -0.005 0.000 2.642 74 G HA2 0.577 4.537 3.960 -0.000 0.000 0.293 74 G HA3 0.577 4.537 3.960 -0.000 0.000 0.293 74 G C -0.407 174.499 174.900 0.009 0.000 1.341 74 G CA -0.778 44.325 45.100 0.004 0.000 0.916 74 G HN 0.260 nan 8.290 nan 0.000 0.474 75 V N -1.039 118.881 119.914 0.009 0.000 3.003 75 V HA 0.675 4.795 4.120 -0.000 0.000 0.305 75 V C -0.363 175.736 176.094 0.009 0.000 1.078 75 V CA -0.749 61.557 62.300 0.010 0.000 1.083 75 V CB 1.187 33.012 31.823 0.004 0.000 1.039 75 V HN 0.478 nan 8.190 nan 0.000 0.481 76 L N 2.794 124.023 121.223 0.010 0.000 2.415 76 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 76 L C 0.250 177.122 176.870 0.002 0.000 0.984 76 L CA -0.239 54.606 54.840 0.008 0.000 0.853 76 L CB 1.078 43.146 42.059 0.015 0.000 1.215 76 L HN 0.849 nan 8.230 nan 0.000 0.419 77 E N 1.628 121.822 120.200 -0.010 0.000 2.816 77 E HA 0.729 5.079 4.350 -0.000 0.000 0.260 77 E C 0.543 177.136 176.600 -0.012 0.000 1.414 77 E CA -0.179 56.206 56.400 -0.024 0.000 1.074 77 E CB 1.406 31.082 29.700 -0.039 0.000 1.123 77 E HN 0.711 nan 8.360 nan 0.000 0.664 78 G N -1.549 107.239 108.800 -0.019 0.000 2.341 78 G HA2 0.295 4.255 3.960 -0.000 0.000 0.293 78 G HA3 0.295 4.255 3.960 -0.000 0.000 0.293 78 G C -1.714 173.182 174.900 -0.006 0.000 1.298 78 G CA -0.183 44.913 45.100 -0.007 0.000 0.868 78 G HN 0.432 nan 8.290 nan 0.000 0.540 79 V N -0.578 119.338 119.914 0.002 0.000 3.102 79 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 79 V C -0.434 175.668 176.094 0.014 0.000 1.135 79 V CA -0.809 61.495 62.300 0.005 0.000 1.022 79 V CB 2.039 33.862 31.823 0.001 0.000 1.056 79 V HN 1.092 nan 8.190 nan 0.000 0.436 80 K N 2.498 122.909 120.400 0.017 0.000 2.090 80 K HA 0.744 5.064 4.320 -0.000 0.000 0.249 80 K C 0.690 177.299 176.600 0.016 0.000 0.995 80 K CA 0.467 56.766 56.287 0.021 0.000 0.914 80 K CB 1.489 34.005 32.500 0.026 0.000 1.057 80 K HN 0.749 nan 8.250 nan 0.000 0.462 81 A N 1.461 124.291 122.820 0.016 0.000 2.206 81 A HA 0.051 4.371 4.320 -0.000 0.000 0.211 81 A C -0.331 177.261 177.584 0.013 0.000 1.158 81 A CA 0.974 53.019 52.037 0.013 0.000 0.761 81 A CB -0.146 18.862 19.000 0.013 0.000 0.801 81 A HN 0.634 nan 8.150 nan 0.000 0.473 82 D N -0.261 120.148 120.400 0.015 0.000 2.879 82 D HA 0.240 4.880 4.640 -0.000 0.000 0.351 82 D C -0.542 175.767 176.300 0.015 0.000 1.239 82 D CA -0.204 53.804 54.000 0.014 0.000 0.771 82 D CB 0.043 40.852 40.800 0.015 0.000 1.176 82 D HN 0.234 nan 8.370 nan 0.000 0.496 83 K N -0.649 119.759 120.400 0.013 0.000 3.069 83 K HA -0.188 4.132 4.320 -0.000 0.000 0.267 83 K C -0.183 176.427 176.600 0.017 0.000 1.082 83 K CA 0.488 56.782 56.287 0.012 0.000 0.782 83 K CB -1.940 30.566 32.500 0.011 0.000 1.230 83 K HN 0.347 nan 8.250 nan 0.000 0.488 84 C N -0.594 118.719 119.300 0.021 0.000 3.292 84 C HA 0.565 5.025 4.460 -0.000 0.000 0.369 84 C C 0.344 175.354 174.990 0.033 0.000 2.360 84 C CA -0.869 58.168 59.018 0.032 0.000 1.526 84 C CB 1.678 29.441 27.740 0.038 0.000 2.784 84 C HN 0.324 nan 8.230 nan 0.000 0.490 85 K N -0.207 120.226 120.400 0.055 0.000 2.349 85 K HA 0.899 5.219 4.320 -0.000 0.000 0.243 85 K C -1.868 174.781 176.600 0.082 0.000 1.058 85 K CA -0.460 55.858 56.287 0.051 0.000 0.871 85 K CB 2.021 34.542 32.500 0.035 0.000 1.337 85 K HN 0.378 nan 8.250 nan 0.000 0.469 86 V N 1.145 121.101 119.914 0.069 0.000 2.924 86 V HA 0.299 4.419 4.120 -0.000 0.000 0.300 86 V C -1.418 174.719 176.094 0.071 0.000 1.227 86 V CA -0.891 61.463 62.300 0.089 0.000 0.954 86 V CB 2.073 33.929 31.823 0.056 0.000 1.055 86 V HN 0.718 nan 8.190 nan 0.000 0.429 87 K N 4.050 124.520 120.400 0.116 0.000 2.723 87 K HA 0.450 4.770 4.320 -0.000 0.000 0.229 87 K C -1.264 175.388 176.600 0.088 0.000 1.022 87 K CA -0.707 55.628 56.287 0.080 0.000 1.045 87 K CB 1.283 33.827 32.500 0.073 0.000 1.227 87 K HN 0.583 nan 8.250 nan 0.000 0.516 88 L N 4.364 125.620 121.223 0.055 0.000 2.415 88 L HA 0.182 4.522 4.340 -0.000 0.000 0.269 88 L C -0.509 176.387 176.870 0.042 0.000 1.244 88 L CA 0.626 55.495 54.840 0.049 0.000 1.113 88 L CB 0.090 42.170 42.059 0.035 0.000 1.352 88 L HN 0.456 nan 8.230 nan 0.000 0.433 89 T N 5.728 120.314 114.554 0.053 0.000 3.842 89 T HA 0.245 4.595 4.350 -0.000 0.000 0.267 89 T C 0.750 175.471 174.700 0.033 0.000 1.173 89 T CA -0.126 62.000 62.100 0.043 0.000 1.142 89 T CB -1.030 67.873 68.868 0.058 0.000 1.191 89 T HN 0.355 nan 8.240 nan 0.000 0.895 90 I N 3.176 123.760 120.570 0.025 0.000 2.668 90 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 90 I C 1.368 177.493 176.117 0.013 0.000 1.168 90 I CA -0.325 60.986 61.300 0.018 0.000 1.424 90 I CB 0.351 38.359 38.000 0.013 0.000 1.377 90 I HN 0.536 nan 8.210 nan 0.000 0.560 91 S N 3.504 119.212 115.700 0.013 0.000 2.569 91 S HA -0.068 4.402 4.470 -0.000 0.000 0.274 91 S C 0.736 175.337 174.600 0.001 0.000 1.353 91 S CA -0.570 57.635 58.200 0.009 0.000 1.023 91 S CB 0.918 64.124 63.200 0.010 0.000 0.876 91 S HN 0.674 nan 8.310 nan 0.000 0.540 92 D N 0.320 120.719 120.400 -0.001 0.000 2.371 92 D HA -0.034 4.606 4.640 -0.000 0.000 0.221 92 D C 0.793 177.086 176.300 -0.012 0.000 0.986 92 D CA 0.911 54.906 54.000 -0.008 0.000 0.899 92 D CB -0.167 40.628 40.800 -0.007 0.000 0.902 92 D HN 0.763 nan 8.370 nan 0.000 0.530 93 D N -0.881 119.515 120.400 -0.007 0.000 2.433 93 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 93 D C 0.533 176.828 176.300 -0.008 0.000 1.114 93 D CA -0.329 53.666 54.000 -0.008 0.000 0.837 93 D CB -0.141 40.657 40.800 -0.004 0.000 0.984 93 D HN -0.066 nan 8.370 nan 0.000 0.505 94 L N 0.289 121.508 121.223 -0.007 0.000 3.472 94 L HA 0.015 4.355 4.340 -0.000 0.000 0.485 94 L C 0.681 177.551 176.870 -0.001 0.000 1.312 94 L CA 0.802 55.639 54.840 -0.006 0.000 0.869 94 L CB -1.892 40.161 42.059 -0.010 0.000 1.687 94 L HN 0.504 nan 8.230 nan 0.000 0.853 95 G N 0.410 109.211 108.800 0.003 0.000 5.362 95 G HA2 0.422 4.382 3.960 -0.000 0.000 0.208 95 G HA3 0.422 4.382 3.960 -0.000 0.000 0.208 95 G C -0.152 174.753 174.900 0.008 0.000 1.166 95 G CA 0.253 45.356 45.100 0.005 0.000 0.659 95 G HN 0.343 nan 8.290 nan 0.000 0.249 96 Q N 1.180 120.986 119.800 0.011 0.000 4.079 96 Q HA 0.160 4.500 4.340 -0.000 0.000 0.178 96 Q C -0.055 175.956 176.000 0.019 0.000 0.810 96 Q CA -0.231 55.581 55.803 0.015 0.000 0.819 96 Q CB 0.137 28.884 28.738 0.015 0.000 1.558 96 Q HN 0.459 nan 8.270 nan 0.000 0.423 97 T N -0.802 113.764 114.554 0.020 0.000 2.867 97 T HA 0.145 4.495 4.350 -0.000 0.000 0.297 97 T C 0.321 175.039 174.700 0.031 0.000 0.989 97 T CA 0.319 62.433 62.100 0.024 0.000 1.159 97 T CB 0.939 69.820 68.868 0.023 0.000 0.928 97 T HN 0.284 nan 8.240 nan 0.000 0.538 98 T N 5.596 120.173 114.554 0.037 0.000 3.278 98 T HA 0.234 4.584 4.350 -0.000 0.000 0.246 98 T C 0.572 175.307 174.700 0.058 0.000 1.281 98 T CA -0.611 61.517 62.100 0.047 0.000 1.281 98 T CB -0.452 68.445 68.868 0.050 0.000 1.064 98 T HN 0.742 nan 8.240 nan 0.000 0.628 99 L N 3.033 124.288 121.223 0.052 0.000 2.827 99 L HA 0.079 4.419 4.340 -0.000 0.000 0.293 99 L C 0.459 177.371 176.870 0.069 0.000 1.156 99 L CA 0.393 55.268 54.840 0.058 0.000 1.145 99 L CB -0.110 41.977 42.059 0.047 0.000 1.474 99 L HN 0.403 nan 8.230 nan 0.000 0.442 100 E N 3.207 123.464 120.200 0.096 0.000 2.322 100 E HA 0.436 4.786 4.350 -0.000 0.000 0.257 100 E C -0.770 175.902 176.600 0.119 0.000 1.155 100 E CA -0.793 55.663 56.400 0.094 0.000 0.936 100 E CB 2.120 31.934 29.700 0.190 0.000 1.130 100 E HN 0.334 nan 8.360 nan 0.000 0.465 101 V N 2.519 122.474 119.914 0.068 0.000 2.881 101 V HA 0.110 4.230 4.120 -0.000 0.000 0.254 101 V C -1.036 175.090 176.094 0.053 0.000 0.880 101 V CA -0.433 61.930 62.300 0.105 0.000 0.926 101 V CB -0.217 31.640 31.823 0.058 0.000 1.033 101 V HN 0.490 nan 8.190 nan 0.000 0.501 102 F N 1.377 121.290 119.950 -0.062 0.000 2.527 102 F HA 0.261 4.788 4.527 -0.000 0.000 0.316 102 F C 1.753 177.515 175.800 -0.062 0.000 1.258 102 F CA 0.232 58.179 58.000 -0.089 0.000 1.314 102 F CB 0.441 39.394 39.000 -0.079 0.000 1.200 102 F HN 0.312 nan 8.300 nan 0.000 0.577 103 K N 0.075 120.548 120.400 0.120 0.000 1.969 103 K HA -0.192 4.128 4.320 -0.000 0.000 0.220 103 K C 0.742 177.384 176.600 0.071 0.000 1.040 103 K CA 2.469 58.793 56.287 0.060 0.000 0.981 103 K CB 0.060 32.582 32.500 0.036 0.000 0.746 103 K HN 0.765 nan 8.250 nan 0.000 0.444 104 E N -2.084 118.157 120.200 0.068 0.000 2.439 104 E HA -0.009 4.341 4.350 -0.000 0.000 0.185 104 E C 0.468 177.081 176.600 0.022 0.000 0.959 104 E CA 0.606 57.030 56.400 0.040 0.000 1.481 104 E CB -0.156 29.559 29.700 0.025 0.000 2.277 104 E HN 0.523 nan 8.360 nan 0.000 0.950 105 D N 0.877 121.296 120.400 0.032 0.000 2.259 105 D HA 0.274 4.914 4.640 -0.000 0.000 0.216 105 D C 1.410 177.694 176.300 -0.027 0.000 0.961 105 D CA 0.701 54.705 54.000 0.007 0.000 0.878 105 D CB 0.194 41.005 40.800 0.018 0.000 1.009 105 D HN 0.320 nan 8.370 nan 0.000 0.490 106 G N -0.059 108.748 108.800 0.012 0.000 2.237 106 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.153 106 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.153 106 G C 0.443 175.340 174.900 -0.005 0.000 1.039 106 G CA 0.153 45.137 45.100 -0.193 0.000 0.719 106 G HN 0.358 nan 8.290 nan 0.000 0.491 107 K N -1.425 119.189 120.400 0.356 0.000 2.929 107 K HA 0.089 4.409 4.320 -0.000 0.000 0.188 107 K C 0.482 177.189 176.600 0.179 0.000 1.654 107 K CA 0.283 56.746 56.287 0.294 0.000 1.349 107 K CB 0.620 33.184 32.500 0.106 0.000 1.879 107 K HN 0.220 nan 8.250 nan 0.000 0.626 108 T N 3.061 117.680 114.554 0.107 0.000 2.856 108 T HA 0.419 4.769 4.350 -0.000 0.000 0.292 108 T C -0.301 174.265 174.700 -0.223 0.000 0.980 108 T CA -0.198 61.864 62.100 -0.063 0.000 1.091 108 T CB 0.740 69.596 68.868 -0.020 0.000 0.936 108 T HN -0.095 nan 8.240 nan 0.000 0.503 109 L N 2.657 123.571 121.223 -0.515 0.000 2.331 109 L HA 0.659 4.999 4.340 -0.000 0.000 0.268 109 L C 0.828 177.415 176.870 -0.470 0.000 1.015 109 L CA -0.467 53.892 54.840 -0.801 0.000 0.807 109 L CB 1.193 42.308 42.059 -1.574 0.000 1.293 109 L HN 0.446 nan 8.230 nan 0.000 0.451 110 V N -2.062 117.682 119.914 -0.282 0.000 3.443 110 V HA 0.293 4.413 4.120 -0.000 0.000 0.277 110 V C -0.094 176.117 176.094 0.196 0.000 1.648 110 V CA 0.252 62.583 62.300 0.051 0.000 1.058 110 V CB 0.756 32.593 31.823 0.022 0.000 0.877 110 V HN 0.735 nan 8.190 nan 0.000 0.417 111 S N 0.546 116.331 115.700 0.142 0.000 2.565 111 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 111 S C -1.321 173.400 174.600 0.201 0.000 1.153 111 S CA -0.386 57.936 58.200 0.203 0.000 0.835 111 S CB 2.203 65.458 63.200 0.092 0.000 1.122 111 S HN 0.233 nan 8.310 nan 0.000 0.462 112 K N 2.334 122.864 120.400 0.217 0.000 3.395 112 K HA 0.133 4.453 4.320 -0.000 0.000 0.175 112 K C -1.280 175.381 176.600 0.101 0.000 1.218 112 K CA -0.075 56.307 56.287 0.159 0.000 0.720 112 K CB 0.144 32.817 32.500 0.288 0.000 1.015 112 K HN 0.575 nan 8.250 nan 0.000 0.513 113 K N 2.399 122.841 120.400 0.070 0.000 2.220 113 K HA 0.155 4.475 4.320 -0.000 0.000 0.283 113 K C -0.588 176.038 176.600 0.042 0.000 1.098 113 K CA -0.309 56.006 56.287 0.047 0.000 0.928 113 K CB 0.587 33.110 32.500 0.038 0.000 1.214 113 K HN 0.030 nan 8.250 nan 0.000 0.442 114 V N 5.279 125.217 119.914 0.040 0.000 2.338 114 V HA 0.058 4.178 4.120 -0.000 0.000 0.255 114 V C 0.355 176.465 176.094 0.027 0.000 1.082 114 V CA -0.447 61.874 62.300 0.036 0.000 0.951 114 V CB 0.432 32.277 31.823 0.037 0.000 1.102 114 V HN 0.781 nan 8.190 nan 0.000 0.489 115 T N 2.994 117.563 114.554 0.025 0.000 2.771 115 T HA 0.511 4.861 4.350 -0.000 0.000 0.290 115 T C 0.252 174.963 174.700 0.018 0.000 1.005 115 T CA -0.304 61.808 62.100 0.019 0.000 0.944 115 T CB 1.488 70.366 68.868 0.017 0.000 1.147 115 T HN 0.659 nan 8.240 nan 0.000 0.534 116 S N -1.607 114.102 115.700 0.014 0.000 2.625 116 S HA 0.364 4.834 4.470 -0.000 0.000 0.271 116 S C 0.776 175.382 174.600 0.010 0.000 1.161 116 S CA -0.809 57.399 58.200 0.013 0.000 0.820 116 S CB 1.631 64.839 63.200 0.013 0.000 1.137 116 S HN 0.754 nan 8.310 nan 0.000 0.470 117 K N 1.113 121.519 120.400 0.009 0.000 1.978 117 K HA -0.147 4.173 4.320 -0.000 0.000 0.214 117 K C 1.116 177.719 176.600 0.006 0.000 1.049 117 K CA 2.373 58.664 56.287 0.007 0.000 0.939 117 K CB -0.764 31.739 32.500 0.006 0.000 0.721 117 K HN 0.812 nan 8.250 nan 0.000 0.441 118 D N 0.446 120.850 120.400 0.007 0.000 2.407 118 D HA -0.165 4.475 4.640 -0.000 0.000 0.234 118 D C 0.031 176.334 176.300 0.005 0.000 1.029 118 D CA 0.707 54.711 54.000 0.006 0.000 0.937 118 D CB 0.183 40.987 40.800 0.007 0.000 0.882 118 D HN 0.267 nan 8.370 nan 0.000 0.531 119 K N -1.161 119.242 120.400 0.006 0.000 3.582 119 K HA -0.162 4.158 4.320 -0.000 0.000 0.257 119 K C 0.496 177.099 176.600 0.006 0.000 1.145 119 K CA 0.793 57.083 56.287 0.005 0.000 1.005 119 K CB -2.484 30.017 32.500 0.002 0.000 1.309 119 K HN 0.355 nan 8.250 nan 0.000 0.540 120 S N 1.821 117.526 115.700 0.009 0.000 2.550 120 S HA 0.237 4.707 4.470 -0.000 0.000 0.285 120 S C 0.100 174.708 174.600 0.012 0.000 1.326 120 S CA 0.994 59.201 58.200 0.011 0.000 1.037 120 S CB 0.404 63.612 63.200 0.014 0.000 0.838 120 S HN 0.663 nan 8.310 nan 0.000 0.519 121 S N 1.685 117.393 115.700 0.014 0.000 2.582 121 S HA 0.416 4.886 4.470 -0.000 0.000 0.296 121 S C -0.803 173.808 174.600 0.018 0.000 1.118 121 S CA -0.399 57.810 58.200 0.015 0.000 0.947 121 S CB 1.058 64.265 63.200 0.011 0.000 1.131 121 S HN 1.009 nan 8.310 nan 0.000 0.453 122 T N 1.626 116.192 114.554 0.021 0.000 3.068 122 T HA 0.376 4.726 4.350 -0.000 0.000 0.364 122 T C -0.748 173.962 174.700 0.018 0.000 1.161 122 T CA -0.282 61.831 62.100 0.022 0.000 1.155 122 T CB 0.663 69.545 68.868 0.024 0.000 1.060 122 T HN 0.718 nan 8.240 nan 0.000 0.513 123 E N 3.885 124.092 120.200 0.011 0.000 2.283 123 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 123 E C -0.556 176.030 176.600 -0.025 0.000 1.027 123 E CA -0.098 56.307 56.400 0.008 0.000 0.843 123 E CB 0.945 30.650 29.700 0.008 0.000 1.062 123 E HN 0.779 nan 8.360 nan 0.000 0.401 124 E N 3.061 123.236 120.200 -0.042 0.000 2.336 124 E HA 0.492 4.842 4.350 -0.000 0.000 0.267 124 E C -0.835 175.636 176.600 -0.215 0.000 0.906 124 E CA -0.953 55.329 56.400 -0.196 0.000 0.781 124 E CB 2.130 31.616 29.700 -0.357 0.000 1.261 124 E HN 0.295 nan 8.360 nan 0.000 0.436 125 K N 1.407 121.574 120.400 -0.387 0.000 2.427 125 K HA 0.501 4.821 4.320 -0.000 0.000 0.252 125 K C -1.250 175.103 176.600 -0.413 0.000 0.931 125 K CA -0.630 55.539 56.287 -0.196 0.000 0.793 125 K CB 1.444 33.901 32.500 -0.071 0.000 1.211 125 K HN 0.252 nan 8.250 nan 0.000 0.426 126 F N 0.706 120.634 119.950 -0.037 0.000 2.572 126 F HA 0.352 4.879 4.527 -0.000 0.000 0.342 126 F C 0.853 176.637 175.800 -0.027 0.000 1.064 126 F CA -0.990 56.986 58.000 -0.039 0.000 1.008 126 F CB 0.641 39.605 39.000 -0.060 0.000 1.303 126 F HN 0.576 nan 8.300 nan 0.000 0.492 127 N N -0.692 118.116 118.700 0.180 0.000 2.566 127 N HA 0.150 4.890 4.740 -0.000 0.000 0.299 127 N C 0.048 175.608 175.510 0.082 0.000 1.277 127 N CA -0.542 52.564 53.050 0.093 0.000 0.965 127 N CB 0.106 38.628 38.487 0.057 0.000 1.142 127 N HN 0.406 nan 8.380 nan 0.000 0.596 128 E N -1.050 119.180 120.200 0.050 0.000 2.495 128 E HA -0.123 4.227 4.350 -0.000 0.000 0.204 128 E C -0.228 176.389 176.600 0.029 0.000 1.163 128 E CA 0.579 57.000 56.400 0.035 0.000 0.922 128 E CB -0.627 29.089 29.700 0.026 0.000 0.918 128 E HN 0.790 nan 8.360 nan 0.000 0.537 129 K N -3.212 117.211 120.400 0.037 0.000 2.722 129 K HA 0.268 4.588 4.320 -0.000 0.000 0.174 129 K C 0.843 177.456 176.600 0.022 0.000 1.173 129 K CA 0.241 56.543 56.287 0.025 0.000 1.143 129 K CB 0.123 32.638 32.500 0.024 0.000 0.850 129 K HN -0.013 nan 8.250 nan 0.000 0.477 130 G N 0.688 109.501 108.800 0.022 0.000 2.184 130 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 130 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 130 G C -0.415 174.583 174.900 0.164 0.000 0.975 130 G CA 0.500 45.584 45.100 -0.026 0.000 0.642 130 G HN 0.457 nan 8.290 nan 0.000 0.536 131 E N 0.217 120.525 120.200 0.179 0.000 2.259 131 E HA 0.418 4.768 4.350 -0.000 0.000 0.281 131 E C 0.577 177.299 176.600 0.203 0.000 1.037 131 E CA -0.461 56.042 56.400 0.172 0.000 0.854 131 E CB 2.185 31.930 29.700 0.076 0.000 1.051 131 E HN 0.218 nan 8.360 nan 0.000 0.409 132 V N 3.549 123.525 119.914 0.104 0.000 2.617 132 V HA -0.095 4.025 4.120 -0.000 0.000 0.304 132 V C 0.938 176.919 176.094 -0.189 0.000 1.040 132 V CA 1.309 63.441 62.300 -0.281 0.000 1.149 132 V CB 1.336 32.962 31.823 -0.328 0.000 0.914 132 V HN 0.822 nan 8.190 nan 0.000 0.487 133 S N 4.456 120.013 115.700 -0.238 0.000 2.591 133 S HA 0.313 4.783 4.470 -0.000 0.000 0.235 133 S C 0.572 175.103 174.600 -0.115 0.000 1.074 133 S CA 0.199 58.327 58.200 -0.120 0.000 0.925 133 S CB 0.144 63.304 63.200 -0.068 0.000 0.818 133 S HN 0.877 nan 8.310 nan 0.000 0.535 134 E N 0.178 120.279 120.200 -0.165 0.000 2.392 134 E HA 0.580 4.930 4.350 -0.000 0.000 0.269 134 E C -1.477 175.048 176.600 -0.126 0.000 0.924 134 E CA -0.799 55.542 56.400 -0.098 0.000 0.784 134 E CB 2.305 31.967 29.700 -0.064 0.000 1.292 134 E HN 0.130 nan 8.360 nan 0.000 0.447 135 K N 1.292 121.681 120.400 -0.019 0.000 2.562 135 K HA 0.509 4.829 4.320 -0.000 0.000 0.267 135 K C -1.905 174.742 176.600 0.078 0.000 0.938 135 K CA -0.462 55.831 56.287 0.010 0.000 0.840 135 K CB 1.481 34.001 32.500 0.033 0.000 1.390 135 K HN 0.480 nan 8.250 nan 0.000 0.428 136 I N 5.476 126.073 120.570 0.044 0.000 2.540 136 I HA 0.296 4.466 4.170 -0.000 0.000 0.280 136 I C -0.759 175.376 176.117 0.029 0.000 1.083 136 I CA -0.593 60.721 61.300 0.024 0.000 1.080 136 I CB 1.539 39.535 38.000 -0.007 0.000 1.205 136 I HN 0.470 nan 8.210 nan 0.000 0.459 137 I N 5.213 125.811 120.570 0.046 0.000 2.342 137 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 137 I C 0.054 176.177 176.117 0.011 0.000 1.010 137 I CA -0.059 61.267 61.300 0.043 0.000 1.308 137 I CB 1.488 39.538 38.000 0.084 0.000 1.400 137 I HN 0.447 nan 8.210 nan 0.000 0.488 138 T N 6.490 121.049 114.554 0.008 0.000 2.770 138 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 138 T C 0.113 174.814 174.700 0.002 0.000 0.988 138 T CA -0.732 61.366 62.100 -0.003 0.000 0.957 138 T CB 0.899 69.764 68.868 -0.005 0.000 0.930 138 T HN 0.455 nan 8.240 nan 0.000 0.443 139 R N 1.428 121.927 120.500 -0.001 0.000 2.560 139 R HA 0.509 4.849 4.340 -0.000 0.000 0.270 139 R C 1.651 177.951 176.300 0.000 0.000 1.074 139 R CA -0.485 55.617 56.100 0.004 0.000 1.140 139 R CB 0.400 30.702 30.300 0.004 0.000 1.073 139 R HN 0.729 nan 8.270 nan 0.000 0.527 140 A N 1.886 124.709 122.820 0.004 0.000 1.903 140 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 140 A C 1.417 179.000 177.584 -0.003 0.000 1.191 140 A CA 2.289 54.327 52.037 0.002 0.000 0.638 140 A CB -0.685 18.319 19.000 0.005 0.000 0.823 140 A HN 0.898 nan 8.150 nan 0.000 0.451 141 D N -2.241 118.157 120.400 -0.004 0.000 2.378 141 D HA 0.265 4.905 4.640 -0.000 0.000 0.227 141 D C 1.212 177.500 176.300 -0.019 0.000 1.012 141 D CA 1.275 55.269 54.000 -0.011 0.000 0.905 141 D CB -0.555 40.239 40.800 -0.010 0.000 0.895 141 D HN 0.928 nan 8.370 nan 0.000 0.532 142 G N -0.051 108.738 108.800 -0.019 0.000 2.284 142 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.230 142 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.230 142 G C 0.594 175.472 174.900 -0.036 0.000 1.021 142 G CA 0.309 45.393 45.100 -0.026 0.000 0.619 142 G HN 0.838 nan 8.290 nan 0.000 0.510 143 T N 0.110 114.640 114.554 -0.040 0.000 2.946 143 T HA 0.529 4.879 4.350 -0.000 0.000 0.311 143 T C 0.405 175.079 174.700 -0.043 0.000 1.063 143 T CA 0.479 62.547 62.100 -0.053 0.000 1.139 143 T CB 1.245 70.084 68.868 -0.048 0.000 0.994 143 T HN 0.700 nan 8.240 nan 0.000 0.547 144 R N 1.123 121.589 120.500 -0.056 0.000 2.854 144 R HA 0.734 5.074 4.340 -0.000 0.000 0.271 144 R C -1.374 174.877 176.300 -0.082 0.000 0.996 144 R CA -1.186 54.880 56.100 -0.056 0.000 0.961 144 R CB 1.520 31.787 30.300 -0.056 0.000 1.182 144 R HN 0.492 nan 8.270 nan 0.000 0.479 145 L N 1.995 123.157 121.223 -0.101 0.000 2.471 145 L HA 0.272 4.612 4.340 -0.000 0.000 0.263 145 L C -1.171 175.514 176.870 -0.307 0.000 0.985 145 L CA -0.229 54.486 54.840 -0.208 0.000 0.868 145 L CB 1.404 43.384 42.059 -0.130 0.000 1.203 145 L HN 0.637 nan 8.230 nan 0.000 0.429 146 E N 3.708 123.694 120.200 -0.357 0.000 2.145 146 E HA 0.469 4.819 4.350 -0.000 0.000 0.270 146 E C -1.506 174.868 176.600 -0.377 0.000 0.906 146 E CA -0.694 55.538 56.400 -0.280 0.000 0.761 146 E CB 1.146 30.766 29.700 -0.133 0.000 1.116 146 E HN 0.378 nan 8.360 nan 0.000 0.408 147 Y N 1.393 121.669 120.300 -0.039 0.000 2.342 147 Y HA 0.434 4.984 4.550 -0.000 0.000 0.334 147 Y C 0.557 176.427 175.900 -0.049 0.000 1.067 147 Y CA -0.634 57.441 58.100 -0.042 0.000 1.128 147 Y CB 2.168 40.599 38.460 -0.048 0.000 1.200 147 Y HN 0.567 nan 8.280 nan 0.000 0.464 148 T N -1.794 112.817 114.554 0.096 0.000 2.903 148 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 148 T C 0.432 175.149 174.700 0.029 0.000 1.093 148 T CA -0.573 61.549 62.100 0.036 0.000 1.002 148 T CB 1.553 70.427 68.868 0.009 0.000 1.127 148 T HN 1.279 nan 8.240 nan 0.000 0.488 149 G N 1.815 110.619 108.800 0.007 0.000 2.198 149 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.257 149 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.257 149 G C 0.098 174.998 174.900 -0.001 0.000 1.042 149 G CA -0.050 45.051 45.100 0.002 0.000 0.791 149 G HN 1.058 nan 8.290 nan 0.000 0.502 150 I N 0.181 120.744 120.570 -0.013 0.000 2.664 150 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 150 I C 1.061 177.160 176.117 -0.031 0.000 1.154 150 I CA 0.123 61.404 61.300 -0.031 0.000 1.402 150 I CB 0.380 38.340 38.000 -0.066 0.000 1.395 150 I HN 0.015 nan 8.210 nan 0.000 0.545 151 K N 3.593 123.978 120.400 -0.025 0.000 2.318 151 K HA 0.191 4.511 4.320 -0.000 0.000 0.243 151 K C 1.154 177.740 176.600 -0.022 0.000 1.047 151 K CA -0.273 56.002 56.287 -0.019 0.000 0.937 151 K CB 0.499 32.991 32.500 -0.014 0.000 1.225 151 K HN 0.421 nan 8.250 nan 0.000 0.506 152 S N 0.718 116.409 115.700 -0.014 0.000 2.383 152 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 152 S C 1.068 175.657 174.600 -0.017 0.000 1.026 152 S CA 1.735 59.928 58.200 -0.012 0.000 0.981 152 S CB -0.433 62.764 63.200 -0.004 0.000 0.818 152 S HN 0.644 nan 8.310 nan 0.000 0.472 153 D N -0.307 120.082 120.400 -0.019 0.000 2.178 153 D HA 0.027 4.667 4.640 -0.000 0.000 0.202 153 D C 1.480 177.760 176.300 -0.033 0.000 0.974 153 D CA 1.200 55.187 54.000 -0.022 0.000 0.841 153 D CB -0.575 40.214 40.800 -0.018 0.000 0.953 153 D HN 0.635 nan 8.370 nan 0.000 0.478 154 G N 0.600 109.375 108.800 -0.042 0.000 2.198 154 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.156 154 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.156 154 G C 0.332 175.190 174.900 -0.069 0.000 1.012 154 G CA 0.281 45.342 45.100 -0.065 0.000 0.692 154 G HN 0.704 nan 8.290 nan 0.000 0.492 155 S N -0.360 115.314 115.700 -0.043 0.000 2.681 155 S HA 0.937 5.407 4.470 -0.000 0.000 0.270 155 S C 0.485 175.075 174.600 -0.016 0.000 1.209 155 S CA 0.534 58.718 58.200 -0.027 0.000 0.988 155 S CB 2.380 65.571 63.200 -0.015 0.000 1.006 155 S HN 2.182 nan 8.310 nan 0.000 0.558 156 G N -0.067 108.740 108.800 0.011 0.000 2.339 156 G HA2 0.286 4.246 3.960 -0.000 0.000 0.302 156 G HA3 0.286 4.246 3.960 -0.000 0.000 0.302 156 G C -1.510 173.431 174.900 0.069 0.000 1.425 156 G CA -1.011 44.109 45.100 0.034 0.000 0.899 156 G HN 0.675 nan 8.290 nan 0.000 0.619 157 K N 0.072 120.508 120.400 0.059 0.000 2.355 157 K HA 0.686 5.006 4.320 -0.000 0.000 0.270 157 K C 0.081 176.726 176.600 0.076 0.000 1.003 157 K CA 0.573 56.889 56.287 0.049 0.000 0.957 157 K CB 1.078 33.592 32.500 0.022 0.000 0.939 157 K HN 1.493 nan 8.250 nan 0.000 0.482 158 A N 3.256 126.092 122.820 0.026 0.000 2.572 158 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 158 A C -1.459 176.055 177.584 -0.117 0.000 1.072 158 A CA -0.802 51.192 52.037 -0.070 0.000 0.691 158 A CB 1.331 20.340 19.000 0.015 0.000 1.291 158 A HN 0.746 nan 8.150 nan 0.000 0.404 159 K N 0.615 120.887 120.400 -0.213 0.000 2.568 159 K HA 0.661 4.981 4.320 -0.000 0.000 0.273 159 K C -1.413 175.081 176.600 -0.177 0.000 0.951 159 K CA -0.654 55.550 56.287 -0.138 0.000 0.854 159 K CB 1.966 34.413 32.500 -0.088 0.000 1.424 159 K HN 0.673 nan 8.250 nan 0.000 0.427 160 E N 2.181 122.323 120.200 -0.097 0.000 2.187 160 E HA 0.323 4.673 4.350 -0.000 0.000 0.268 160 E C -1.362 175.204 176.600 -0.056 0.000 0.896 160 E CA -1.039 55.310 56.400 -0.085 0.000 0.766 160 E CB 2.039 31.717 29.700 -0.037 0.000 1.142 160 E HN 0.435 nan 8.360 nan 0.000 0.408 161 V N 6.006 125.873 119.914 -0.078 0.000 2.333 161 V HA 0.266 4.386 4.120 -0.000 0.000 0.274 161 V C -0.147 175.870 176.094 -0.128 0.000 1.028 161 V CA -0.601 61.647 62.300 -0.087 0.000 0.851 161 V CB 0.546 32.322 31.823 -0.078 0.000 1.000 161 V HN 0.595 nan 8.190 nan 0.000 0.456 162 L N 4.256 125.345 121.223 -0.223 0.000 2.313 162 L HA 0.633 4.973 4.340 -0.000 0.000 0.268 162 L C 0.340 176.968 176.870 -0.402 0.000 1.010 162 L CA -1.157 53.475 54.840 -0.346 0.000 0.814 162 L CB 1.673 43.394 42.059 -0.564 0.000 1.304 162 L HN 0.434 nan 8.230 nan 0.000 0.441 163 K N 1.550 121.746 120.400 -0.340 0.000 2.294 163 K HA 0.394 4.714 4.320 -0.000 0.000 0.288 163 K C 0.905 177.324 176.600 -0.303 0.000 1.072 163 K CA 0.611 56.751 56.287 -0.246 0.000 0.960 163 K CB -0.161 32.251 32.500 -0.147 0.000 1.043 163 K HN 0.916 nan 8.250 nan 0.000 0.455 164 G N 2.345 111.011 108.800 -0.225 0.000 2.352 164 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.204 164 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.204 164 G C -0.385 174.527 174.900 0.021 0.000 1.004 164 G CA 0.211 45.258 45.100 -0.088 0.000 0.648 164 G HN 0.585 nan 8.290 nan 0.000 0.491 165 Y N -2.107 118.184 120.300 -0.016 0.000 2.853 165 Y HA 0.786 5.336 4.550 0.000 0.000 0.326 165 Y C -0.914 174.976 175.900 -0.017 0.000 1.384 165 Y CA -1.541 56.549 58.100 -0.016 0.000 1.077 165 Y CB 1.012 39.463 38.460 -0.015 0.000 1.395 165 Y HN 0.528 nan 8.280 nan 0.000 0.451 166 V N 2.327 122.397 119.914 0.261 0.000 2.668 166 V HA 0.417 4.537 4.120 -0.000 0.000 0.304 166 V C -0.834 175.352 176.094 0.152 0.000 1.071 166 V CA -0.829 61.554 62.300 0.138 0.000 0.894 166 V CB 1.760 33.611 31.823 0.047 0.000 1.008 166 V HN 0.688 nan 8.190 nan 0.000 0.425 167 L N 4.445 125.747 121.223 0.132 0.000 2.289 167 L HA 0.610 4.950 4.340 -0.000 0.000 0.285 167 L C 0.203 177.088 176.870 0.026 0.000 1.049 167 L CA -0.351 54.542 54.840 0.089 0.000 0.804 167 L CB 1.247 43.374 42.059 0.113 0.000 1.195 167 L HN 0.626 nan 8.230 nan 0.000 0.428 168 E N 1.514 121.722 120.200 0.014 0.000 2.222 168 E HA 0.771 5.121 4.350 -0.000 0.000 0.267 168 E C -0.051 176.545 176.600 -0.006 0.000 0.963 168 E CA -0.577 55.819 56.400 -0.006 0.000 0.837 168 E CB 2.584 32.281 29.700 -0.004 0.000 1.183 168 E HN 0.771 nan 8.360 nan 0.000 0.403 169 G N 0.405 109.199 108.800 -0.011 0.000 2.512 169 G HA2 0.392 4.352 3.960 -0.000 0.000 0.186 169 G HA3 0.392 4.352 3.960 -0.000 0.000 0.186 169 G C -0.914 173.993 174.900 0.011 0.000 1.189 169 G CA 0.066 45.165 45.100 -0.001 0.000 0.994 169 G HN 0.598 nan 8.290 nan 0.000 0.506 170 T N -2.353 112.218 114.554 0.028 0.000 2.812 170 T HA 0.756 5.106 4.350 -0.000 0.000 0.294 170 T C -1.538 173.217 174.700 0.092 0.000 1.159 170 T CA -0.584 61.546 62.100 0.051 0.000 1.008 170 T CB 1.991 70.875 68.868 0.026 0.000 1.289 170 T HN 1.523 nan 8.240 nan 0.000 0.514 171 L N 0.897 122.177 121.223 0.094 0.000 2.371 171 L HA 0.907 5.247 4.340 -0.000 0.000 0.262 171 L C -0.604 176.267 176.870 0.001 0.000 1.006 171 L CA 0.083 54.970 54.840 0.078 0.000 0.818 171 L CB 2.333 44.460 42.059 0.115 0.000 1.354 171 L HN 1.336 nan 8.230 nan 0.000 0.415 172 T N 0.459 114.995 114.554 -0.032 0.000 2.868 172 T HA 0.638 4.988 4.350 -0.000 0.000 0.306 172 T C 0.696 175.356 174.700 -0.067 0.000 1.224 172 T CA -0.202 61.873 62.100 -0.043 0.000 1.012 172 T CB 1.288 70.139 68.868 -0.027 0.000 1.221 172 T HN 0.906 nan 8.240 nan 0.000 0.499 173 A N 0.318 123.100 122.820 -0.063 0.000 2.084 173 A HA -0.085 4.235 4.320 -0.000 0.000 0.221 173 A C 2.075 179.625 177.584 -0.056 0.000 1.161 173 A CA 2.146 54.143 52.037 -0.067 0.000 0.653 173 A CB -0.982 17.988 19.000 -0.050 0.000 0.802 173 A HN 0.987 nan 8.150 nan 0.000 0.457 174 E N -0.150 120.023 120.200 -0.044 0.000 2.033 174 E HA -0.059 4.291 4.350 -0.000 0.000 0.189 174 E C 0.568 177.148 176.600 -0.034 0.000 0.979 174 E CA 1.265 57.644 56.400 -0.034 0.000 0.802 174 E CB -0.005 29.678 29.700 -0.028 0.000 0.763 174 E HN 0.748 nan 8.360 nan 0.000 0.449 175 K N -1.550 118.830 120.400 -0.033 0.000 2.680 175 K HA 0.327 4.647 4.320 -0.000 0.000 0.295 175 K C -1.437 175.163 176.600 0.001 0.000 1.052 175 K CA -0.870 55.404 56.287 -0.021 0.000 0.863 175 K CB 1.533 34.017 32.500 -0.026 0.000 1.549 175 K HN -0.190 nan 8.250 nan 0.000 0.391 176 T N 1.068 115.641 114.554 0.032 0.000 2.855 176 T HA 0.511 4.861 4.350 -0.000 0.000 0.281 176 T C -1.062 173.655 174.700 0.029 0.000 1.007 176 T CA -0.554 61.599 62.100 0.089 0.000 1.009 176 T CB 1.561 70.548 68.868 0.199 0.000 0.983 176 T HN 0.507 nan 8.240 nan 0.000 0.455 177 T N 3.615 118.183 114.554 0.024 0.000 2.906 177 T HA 0.451 4.800 4.350 -0.000 0.000 0.302 177 T C -0.372 174.321 174.700 -0.010 0.000 1.002 177 T CA -0.588 61.503 62.100 -0.015 0.000 0.988 177 T CB 0.342 69.195 68.868 -0.025 0.000 0.972 177 T HN 0.341 nan 8.240 nan 0.000 0.447 178 L N 3.317 124.528 121.223 -0.020 0.000 2.289 178 L HA 0.697 5.037 4.340 -0.000 0.000 0.285 178 L C -0.298 176.565 176.870 -0.011 0.000 1.049 178 L CA -1.022 53.815 54.840 -0.006 0.000 0.804 178 L CB 1.272 43.338 42.059 0.012 0.000 1.195 178 L HN 0.301 nan 8.230 nan 0.000 0.428 179 V N 4.070 123.981 119.914 -0.006 0.000 2.555 179 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 179 V C -0.169 175.924 176.094 -0.002 0.000 1.038 179 V CA -0.632 61.663 62.300 -0.008 0.000 0.887 179 V CB 2.426 34.242 31.823 -0.012 0.000 0.991 179 V HN 0.434 nan 8.190 nan 0.000 0.434 180 V N 4.880 124.792 119.914 -0.002 0.000 2.443 180 V HA 0.483 4.603 4.120 -0.000 0.000 0.293 180 V C -0.205 175.885 176.094 -0.008 0.000 1.021 180 V CA -0.893 61.403 62.300 -0.006 0.000 0.848 180 V CB 1.736 33.555 31.823 -0.007 0.000 0.998 180 V HN 0.743 nan 8.190 nan 0.000 0.424 181 K N 3.351 123.744 120.400 -0.010 0.000 2.182 181 K HA 0.712 5.032 4.320 -0.000 0.000 0.262 181 K C -0.724 175.869 176.600 -0.011 0.000 0.957 181 K CA -0.649 55.632 56.287 -0.009 0.000 0.842 181 K CB 2.626 35.121 32.500 -0.008 0.000 1.099 181 K HN 0.750 nan 8.250 nan 0.000 0.438 182 E N 1.315 121.510 120.200 -0.008 0.000 2.361 182 E HA 0.361 4.711 4.350 -0.000 0.000 0.270 182 E C 0.062 176.658 176.600 -0.006 0.000 0.911 182 E CA 0.063 56.458 56.400 -0.009 0.000 0.818 182 E CB 0.810 30.503 29.700 -0.010 0.000 1.332 182 E HN 0.754 nan 8.360 nan 0.000 0.402 183 G N 3.104 111.901 108.800 -0.005 0.000 2.566 183 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.280 183 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.280 183 G C 0.987 175.885 174.900 -0.003 0.000 1.225 183 G CA 0.742 45.840 45.100 -0.004 0.000 0.966 183 G HN 1.112 nan 8.290 nan 0.000 0.560 184 T N -1.387 113.166 114.554 -0.003 0.000 3.118 184 T HA 0.383 4.733 4.350 -0.000 0.000 0.260 184 T C 1.031 175.729 174.700 -0.002 0.000 1.139 184 T CA 1.114 63.212 62.100 -0.002 0.000 1.085 184 T CB -0.026 68.841 68.868 -0.002 0.000 0.934 184 T HN 1.013 nan 8.240 nan 0.000 0.518 185 V N 1.731 121.644 119.914 -0.001 0.000 2.567 185 V HA 0.598 4.718 4.120 -0.000 0.000 0.289 185 V C 0.337 176.430 176.094 -0.001 0.000 1.049 185 V CA -0.607 61.693 62.300 0.001 0.000 0.969 185 V CB 1.395 33.220 31.823 0.005 0.000 0.995 185 V HN 0.471 nan 8.190 nan 0.000 0.471 186 T N 5.214 119.767 114.554 -0.002 0.000 2.965 186 T HA 0.497 4.847 4.350 -0.000 0.000 0.306 186 T C -1.175 173.520 174.700 -0.007 0.000 0.991 186 T CA -0.442 61.655 62.100 -0.006 0.000 1.001 186 T CB 0.789 69.652 68.868 -0.010 0.000 0.984 186 T HN 0.447 nan 8.240 nan 0.000 0.446 187 L N 4.715 125.937 121.223 -0.002 0.000 2.326 187 L HA 0.742 5.082 4.340 -0.000 0.000 0.278 187 L C -0.316 176.540 176.870 -0.025 0.000 1.092 187 L CA 0.418 55.257 54.840 -0.001 0.000 0.810 187 L CB 1.519 43.599 42.059 0.035 0.000 1.153 187 L HN 0.685 nan 8.230 nan 0.000 0.439 188 S N 4.585 120.245 115.700 -0.067 0.000 2.605 188 S HA 0.426 4.896 4.470 -0.000 0.000 0.308 188 S C -0.802 173.684 174.600 -0.189 0.000 1.113 188 S CA -0.739 57.401 58.200 -0.100 0.000 1.049 188 S CB 1.131 64.273 63.200 -0.097 0.000 1.001 188 S HN 0.536 nan 8.310 nan 0.000 0.480 189 K N 3.288 123.590 120.400 -0.164 0.000 2.281 189 K HA 0.349 4.669 4.320 -0.000 0.000 0.272 189 K C -0.954 175.528 176.600 -0.195 0.000 1.048 189 K CA -0.381 55.752 56.287 -0.256 0.000 0.898 189 K CB 0.281 32.706 32.500 -0.125 0.000 1.128 189 K HN 0.558 nan 8.250 nan 0.000 0.460 190 N N 3.835 122.378 118.700 -0.261 0.000 2.443 190 N HA 0.421 5.161 4.740 -0.000 0.000 0.295 190 N C -1.071 174.354 175.510 -0.142 0.000 1.076 190 N CA -0.565 52.383 53.050 -0.170 0.000 0.919 190 N CB 1.540 39.921 38.487 -0.176 0.000 1.176 190 N HN 0.385 nan 8.380 nan 0.000 0.487 191 I N 1.301 121.833 120.570 -0.064 0.000 2.468 191 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 191 I C -0.035 176.077 176.117 -0.009 0.000 1.038 191 I CA -0.801 60.483 61.300 -0.026 0.000 1.083 191 I CB 1.493 39.504 38.000 0.017 0.000 1.223 191 I HN 0.535 nan 8.210 nan 0.000 0.443 192 S N 4.122 119.813 115.700 -0.015 0.000 2.568 192 S HA 0.121 4.591 4.470 -0.000 0.000 0.282 192 S C 0.295 174.893 174.600 -0.004 0.000 1.338 192 S CA -0.559 57.634 58.200 -0.012 0.000 1.045 192 S CB 1.017 64.212 63.200 -0.008 0.000 0.873 192 S HN 0.521 nan 8.310 nan 0.000 0.516 193 K N 1.341 121.732 120.400 -0.015 0.000 2.408 193 K HA 0.213 4.533 4.320 -0.000 0.000 0.231 193 K C 0.633 177.226 176.600 -0.011 0.000 1.261 193 K CA 0.406 56.679 56.287 -0.023 0.000 1.193 193 K CB -1.022 31.450 32.500 -0.046 0.000 1.431 193 K HN 0.757 nan 8.250 nan 0.000 0.243 194 S N 0.108 115.809 115.700 0.002 0.000 2.436 194 S HA 0.131 4.601 4.470 -0.000 0.000 0.207 194 S C 0.922 175.533 174.600 0.019 0.000 0.847 194 S CA 0.428 58.633 58.200 0.008 0.000 1.623 194 S CB -0.729 62.475 63.200 0.007 0.000 1.267 194 S HN 0.715 nan 8.310 nan 0.000 0.591 195 G N 1.330 110.144 108.800 0.023 0.000 2.199 195 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 195 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 195 G C -0.296 174.626 174.900 0.037 0.000 0.982 195 G CA 0.373 45.493 45.100 0.034 0.000 0.632 195 G HN 0.637 nan 8.290 nan 0.000 0.529 196 E N 0.404 120.622 120.200 0.030 0.000 2.324 196 E HA 0.407 4.757 4.350 -0.000 0.000 0.271 196 E C 0.081 176.691 176.600 0.016 0.000 1.028 196 E CA -0.214 56.209 56.400 0.038 0.000 0.890 196 E CB 1.581 31.303 29.700 0.037 0.000 1.004 196 E HN 0.134 nan 8.360 nan 0.000 0.431 197 V N 3.235 123.172 119.914 0.039 0.000 2.472 197 V HA 0.371 4.491 4.120 -0.000 0.000 0.290 197 V C -0.079 175.947 176.094 -0.114 0.000 1.037 197 V CA -0.246 62.030 62.300 -0.040 0.000 0.908 197 V CB 1.570 33.409 31.823 0.026 0.000 0.985 197 V HN 0.800 nan 8.190 nan 0.000 0.454 198 S N 3.654 119.060 115.700 -0.490 0.000 2.537 198 S HA 0.820 5.290 4.470 -0.000 0.000 0.270 198 S C -1.351 172.434 174.600 -1.358 0.000 1.142 198 S CA -0.723 56.829 58.200 -1.081 0.000 0.870 198 S CB 1.839 64.713 63.200 -0.545 0.000 1.112 198 S HN 0.409 nan 8.310 nan 0.000 0.466 199 V N 1.795 120.479 119.914 -2.049 0.000 2.680 199 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 199 V C -0.403 175.348 176.094 -0.571 0.000 1.052 199 V CA -0.609 61.007 62.300 -1.140 0.000 0.908 199 V CB 1.761 32.860 31.823 -1.207 0.000 1.001 199 V HN 1.021 nan 8.190 nan 0.000 0.431 200 E N 2.476 122.485 120.200 -0.319 0.000 2.336 200 E HA 0.784 5.134 4.350 -0.000 0.000 0.267 200 E C -1.449 175.107 176.600 -0.074 0.000 0.906 200 E CA -0.789 55.524 56.400 -0.145 0.000 0.781 200 E CB 3.146 32.769 29.700 -0.128 0.000 1.261 200 E HN 0.556 nan 8.360 nan 0.000 0.436 201 L N 2.066 123.275 121.223 -0.024 0.000 2.493 201 L HA 0.569 4.909 4.340 -0.000 0.000 0.265 201 L C -1.876 174.993 176.870 -0.001 0.000 0.954 201 L CA -0.472 54.367 54.840 -0.002 0.000 0.844 201 L CB 1.755 43.831 42.059 0.029 0.000 1.302 201 L HN 0.557 nan 8.230 nan 0.000 0.405 202 N N 1.944 120.641 118.700 -0.004 0.000 2.225 202 N HA 0.511 5.251 4.740 -0.000 0.000 0.298 202 N C -2.101 173.408 175.510 -0.001 0.000 1.076 202 N CA -0.471 52.577 53.050 -0.003 0.000 0.792 202 N CB 2.165 40.646 38.487 -0.009 0.000 1.498 202 N HN 0.585 nan 8.380 nan 0.000 0.474 203 D N 0.323 120.723 120.400 -0.000 0.000 2.757 203 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 203 D C 0.477 176.776 176.300 -0.002 0.000 1.168 203 D CA -0.399 53.601 54.000 -0.000 0.000 0.870 203 D CB 1.762 42.563 40.800 0.002 0.000 1.411 203 D HN 0.650 nan 8.370 nan 0.000 0.525 204 T N 0.239 114.792 114.554 -0.002 0.000 3.085 204 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 204 T C 0.766 175.465 174.700 -0.002 0.000 1.127 204 T CA -0.143 61.956 62.100 -0.003 0.000 1.103 204 T CB -0.048 68.819 68.868 -0.003 0.000 0.921 204 T HN 0.286 nan 8.240 nan 0.000 0.510 205 D N 1.304 121.703 120.400 -0.002 0.000 2.488 205 D HA 0.090 4.730 4.640 -0.000 0.000 0.238 205 D C 0.623 176.922 176.300 -0.002 0.000 1.138 205 D CA 0.180 54.179 54.000 -0.002 0.000 0.873 205 D CB 0.936 41.735 40.800 -0.001 0.000 1.183 205 D HN 0.127 nan 8.370 nan 0.000 0.458 206 S N 0.814 116.513 115.700 -0.002 0.000 2.523 206 S HA 0.083 4.553 4.470 -0.000 0.000 0.217 206 S C 0.275 174.874 174.600 -0.002 0.000 0.996 206 S CA -0.378 57.821 58.200 -0.002 0.000 0.921 206 S CB 0.376 63.575 63.200 -0.002 0.000 0.829 206 S HN 0.384 nan 8.310 nan 0.000 0.495 207 S N 1.910 117.608 115.700 -0.002 0.000 2.528 207 S HA 0.429 4.899 4.470 -0.000 0.000 0.277 207 S C 1.385 175.984 174.600 -0.003 0.000 1.297 207 S CA -0.194 58.004 58.200 -0.003 0.000 1.052 207 S CB 1.374 64.573 63.200 -0.002 0.000 0.917 207 S HN 0.458 nan 8.310 nan 0.000 0.492 208 A N 3.472 126.290 122.820 -0.004 0.000 1.972 208 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 208 A C 2.232 179.812 177.584 -0.006 0.000 1.169 208 A CA 1.571 53.605 52.037 -0.005 0.000 0.635 208 A CB -0.890 18.107 19.000 -0.005 0.000 0.810 208 A HN 0.923 nan 8.150 nan 0.000 0.446 209 A N -0.557 122.260 122.820 -0.005 0.000 1.978 209 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 209 A C 2.226 179.807 177.584 -0.004 0.000 1.170 209 A CA 2.492 54.526 52.037 -0.004 0.000 0.636 209 A CB -0.739 18.259 19.000 -0.003 0.000 0.810 209 A HN 0.832 nan 8.150 nan 0.000 0.448 210 T N -4.097 110.455 114.554 -0.003 0.000 2.975 210 T HA 0.228 4.578 4.350 -0.000 0.000 0.261 210 T C 0.628 175.327 174.700 -0.002 0.000 0.984 210 T CA 0.158 62.257 62.100 -0.002 0.000 0.911 210 T CB -0.226 68.641 68.868 -0.001 0.000 1.127 210 T HN 0.348 nan 8.240 nan 0.000 0.514 211 K N 2.331 122.729 120.400 -0.002 0.000 2.451 211 K HA 0.115 4.435 4.320 -0.000 0.000 0.280 211 K C -0.772 175.828 176.600 -0.001 0.000 1.020 211 K CA 0.130 56.417 56.287 -0.001 0.000 1.008 211 K CB 0.381 32.880 32.500 -0.002 0.000 0.917 211 K HN 0.224 nan 8.250 nan 0.000 0.478 212 K N 2.592 122.994 120.400 0.002 0.000 2.156 212 K HA 0.222 4.542 4.320 -0.000 0.000 0.271 212 K C -0.560 176.045 176.600 0.008 0.000 0.995 212 K CA -0.532 55.758 56.287 0.005 0.000 0.890 212 K CB 1.772 34.278 32.500 0.010 0.000 1.073 212 K HN 0.757 nan 8.250 nan 0.000 0.454 213 T N -1.362 113.197 114.554 0.008 0.000 2.896 213 T HA 0.854 5.204 4.350 -0.000 0.000 0.297 213 T C -0.901 173.813 174.700 0.024 0.000 1.108 213 T CA -1.019 61.088 62.100 0.013 0.000 1.004 213 T CB 1.981 70.853 68.868 0.006 0.000 1.159 213 T HN 0.575 nan 8.240 nan 0.000 0.499 214 A N 0.334 123.176 122.820 0.038 0.000 2.583 214 A HA 1.029 5.349 4.320 -0.000 0.000 0.289 214 A C -1.167 176.464 177.584 0.078 0.000 1.151 214 A CA -0.764 51.311 52.037 0.064 0.000 0.695 214 A CB 1.279 20.334 19.000 0.092 0.000 1.290 214 A HN 1.912 nan 8.150 nan 0.000 0.419 215 A N 0.024 122.910 122.820 0.110 0.000 2.427 215 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 215 A C -1.176 176.533 177.584 0.207 0.000 1.036 215 A CA -0.225 51.887 52.037 0.125 0.000 0.701 215 A CB 0.891 19.931 19.000 0.067 0.000 1.250 215 A HN 1.371 nan 8.150 nan 0.000 0.412 216 W N 3.479 124.780 121.300 0.002 0.000 2.417 216 W HA 0.460 5.120 4.660 -0.000 0.000 0.317 216 W C -0.867 175.656 176.519 0.006 0.000 1.121 216 W CA -0.350 56.994 57.345 -0.002 0.000 1.208 216 W CB 1.102 30.542 29.460 -0.034 0.000 1.253 216 W HN 0.830 nan 8.180 nan 0.000 0.533 217 N N 3.132 121.381 118.700 -0.752 0.000 2.564 217 N HA 0.044 4.784 4.740 -0.000 0.000 0.248 217 N C 0.967 175.869 175.510 -1.013 0.000 0.986 217 N CA -0.039 52.637 53.050 -0.623 0.000 0.921 217 N CB 1.173 39.442 38.487 -0.363 0.000 1.136 217 N HN 0.393 nan 8.380 nan 0.000 0.509 218 S N 1.994 117.277 115.700 -0.695 0.000 2.399 218 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 218 S C 1.865 176.323 174.600 -0.236 0.000 1.022 218 S CA 1.081 59.064 58.200 -0.362 0.000 0.983 218 S CB -0.421 62.794 63.200 0.025 0.000 0.803 218 S HN 0.629 nan 8.310 nan 0.000 0.480 219 G N 2.235 110.908 108.800 -0.212 0.000 2.484 219 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 219 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 219 G C 1.657 176.471 174.900 -0.144 0.000 1.219 219 G CA 1.598 46.620 45.100 -0.131 0.000 0.791 219 G HN 0.727 nan 8.290 nan 0.000 0.550 220 T N -2.588 111.847 114.554 -0.198 0.000 3.148 220 T HA 0.238 4.588 4.350 -0.000 0.000 0.253 220 T C 1.329 175.911 174.700 -0.197 0.000 1.134 220 T CA 1.162 63.168 62.100 -0.158 0.000 1.051 220 T CB -0.004 68.785 68.868 -0.131 0.000 0.959 220 T HN 0.688 nan 8.240 nan 0.000 0.525 221 S N 0.743 116.219 115.700 -0.373 0.000 3.561 221 S HA -0.178 4.292 4.470 -0.000 0.000 0.318 221 S C 0.276 174.637 174.600 -0.398 0.000 1.181 221 S CA 1.031 58.996 58.200 -0.393 0.000 0.916 221 S CB -2.113 61.112 63.200 0.041 0.000 0.966 221 S HN 1.312 nan 8.310 nan 0.000 0.550 222 T N -0.079 114.133 114.554 -0.570 0.000 2.908 222 T HA 0.698 5.048 4.350 -0.000 0.000 0.290 222 T C -0.731 173.967 174.700 -0.004 0.000 1.034 222 T CA -0.834 61.212 62.100 -0.089 0.000 1.010 222 T CB 1.669 70.545 68.868 0.012 0.000 1.068 222 T HN 0.482 nan 8.240 nan 0.000 0.481 223 L N 2.905 124.370 121.223 0.403 0.000 2.287 223 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 223 L C -0.194 176.831 176.870 0.258 0.000 1.022 223 L CA 0.039 55.135 54.840 0.427 0.000 0.814 223 L CB 1.747 44.121 42.059 0.525 0.000 1.217 223 L HN 0.889 nan 8.230 nan 0.000 0.420 224 T N 6.475 121.137 114.554 0.180 0.000 2.756 224 T HA 0.519 4.869 4.350 -0.000 0.000 0.290 224 T C 0.181 174.935 174.700 0.090 0.000 0.985 224 T CA -0.194 61.990 62.100 0.140 0.000 0.955 224 T CB 0.292 69.221 68.868 0.102 0.000 0.930 224 T HN 0.376 nan 8.240 nan 0.000 0.451 225 I N 3.009 123.630 120.570 0.086 0.000 2.474 225 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 225 I C 0.642 176.748 176.117 -0.018 0.000 1.048 225 I CA -0.187 61.141 61.300 0.046 0.000 1.383 225 I CB 1.010 39.046 38.000 0.061 0.000 1.412 225 I HN 0.458 nan 8.210 nan 0.000 0.531 226 T N 5.383 119.924 114.554 -0.022 0.000 2.876 226 T HA 0.583 4.933 4.350 -0.000 0.000 0.289 226 T C -0.684 173.997 174.700 -0.030 0.000 1.014 226 T CA -0.443 61.626 62.100 -0.052 0.000 0.986 226 T CB 2.146 70.981 68.868 -0.054 0.000 1.021 226 T HN 0.235 nan 8.240 nan 0.000 0.458 227 V N 3.746 123.639 119.914 -0.036 0.000 2.623 227 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 227 V C 0.300 176.380 176.094 -0.025 0.000 1.054 227 V CA -1.063 61.224 62.300 -0.022 0.000 0.882 227 V CB 1.594 33.409 31.823 -0.013 0.000 1.002 227 V HN 0.986 nan 8.190 nan 0.000 0.424 228 N N 3.840 122.529 118.700 -0.018 0.000 2.714 228 N HA -0.261 4.479 4.740 -0.000 0.000 0.252 228 N C 0.986 176.482 175.510 -0.023 0.000 1.014 228 N CA 1.823 54.862 53.050 -0.017 0.000 0.735 228 N CB -0.622 37.857 38.487 -0.013 0.000 0.924 228 N HN 1.802 nan 8.380 nan 0.000 0.540 229 S N -3.682 112.000 115.700 -0.029 0.000 2.691 229 S HA -0.323 4.147 4.470 -0.000 0.000 0.262 229 S C 0.106 174.672 174.600 -0.056 0.000 1.284 229 S CA 1.731 59.910 58.200 -0.036 0.000 1.372 229 S CB -1.380 61.804 63.200 -0.027 0.000 1.693 229 S HN 0.835 nan 8.310 nan 0.000 0.647 230 K N 2.012 122.375 120.400 -0.061 0.000 2.159 230 K HA 0.451 4.771 4.320 -0.000 0.000 0.266 230 K C -0.375 176.137 176.600 -0.147 0.000 0.975 230 K CA -0.807 55.427 56.287 -0.089 0.000 0.865 230 K CB 0.722 33.187 32.500 -0.058 0.000 1.087 230 K HN 0.369 nan 8.250 nan 0.000 0.446 231 K N 1.879 122.117 120.400 -0.270 0.000 2.350 231 K HA 0.026 4.346 4.320 -0.000 0.000 0.279 231 K C 0.832 177.206 176.600 -0.377 0.000 1.027 231 K CA 0.074 56.068 56.287 -0.489 0.000 0.969 231 K CB 1.084 32.941 32.500 -1.072 0.000 0.954 231 K HN 0.782 nan 8.250 nan 0.000 0.474 232 T N -0.359 114.082 114.554 -0.188 0.000 3.058 232 T HA 0.047 4.397 4.350 -0.000 0.000 0.247 232 T C 0.142 174.989 174.700 0.245 0.000 0.987 232 T CA -0.118 62.002 62.100 0.033 0.000 1.062 232 T CB 0.161 69.044 68.868 0.025 0.000 1.048 232 T HN 0.644 nan 8.240 nan 0.000 0.468 233 K N 0.248 120.801 120.400 0.255 0.000 2.568 233 K HA 0.591 4.911 4.320 -0.000 0.000 0.273 233 K C -2.521 174.264 176.600 0.307 0.000 0.951 233 K CA -0.809 55.664 56.287 0.310 0.000 0.854 233 K CB 1.609 34.200 32.500 0.151 0.000 1.424 233 K HN -0.191 nan 8.250 nan 0.000 0.427 234 D N 1.541 122.080 120.400 0.231 0.000 2.303 234 D HA 0.369 5.009 4.640 -0.000 0.000 0.236 234 D C -1.223 175.147 176.300 0.117 0.000 1.068 234 D CA -0.385 53.723 54.000 0.180 0.000 0.830 234 D CB 1.339 42.199 40.800 0.100 0.000 1.109 234 D HN 0.289 nan 8.370 nan 0.000 0.496 235 L N 3.372 124.696 121.223 0.167 0.000 2.277 235 L HA 0.343 4.683 4.340 -0.000 0.000 0.284 235 L C -0.677 176.313 176.870 0.200 0.000 1.028 235 L CA -0.734 54.184 54.840 0.131 0.000 0.835 235 L CB 1.548 43.737 42.059 0.216 0.000 1.215 235 L HN 0.144 nan 8.230 nan 0.000 0.425 236 V N 4.651 124.593 119.914 0.046 0.000 2.394 236 V HA 0.346 4.466 4.120 -0.000 0.000 0.282 236 V C -0.327 175.771 176.094 0.006 0.000 1.031 236 V CA -0.426 61.945 62.300 0.118 0.000 0.881 236 V CB 1.130 32.982 31.823 0.049 0.000 0.982 236 V HN 0.362 nan 8.190 nan 0.000 0.451 237 F N 3.603 123.669 119.950 0.194 0.000 2.309 237 F HA 0.327 4.854 4.527 -0.000 0.000 0.366 237 F C 1.308 177.195 175.800 0.145 0.000 1.104 237 F CA -0.666 57.448 58.000 0.191 0.000 1.179 237 F CB 0.697 39.859 39.000 0.270 0.000 1.437 237 F HN 0.622 nan 8.300 nan 0.000 0.528 238 T N -1.038 113.611 114.554 0.158 0.000 2.724 238 T HA 0.070 4.420 4.350 -0.000 0.000 0.324 238 T C 1.369 176.141 174.700 0.118 0.000 1.071 238 T CA -0.469 61.698 62.100 0.112 0.000 1.061 238 T CB 0.848 69.748 68.868 0.053 0.000 0.990 238 T HN 0.618 nan 8.240 nan 0.000 0.543 239 K N 0.550 121.000 120.400 0.083 0.000 2.155 239 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 239 K C 1.735 178.369 176.600 0.056 0.000 1.052 239 K CA 1.055 57.385 56.287 0.072 0.000 0.948 239 K CB 0.012 32.543 32.500 0.051 0.000 0.728 239 K HN 0.720 nan 8.250 nan 0.000 0.448 240 E N 1.198 121.423 120.200 0.043 0.000 2.365 240 E HA -0.030 4.320 4.350 -0.000 0.000 0.188 240 E C -0.687 175.927 176.600 0.024 0.000 1.102 240 E CA 0.037 56.452 56.400 0.026 0.000 0.927 240 E CB -0.748 28.960 29.700 0.013 0.000 1.073 240 E HN 0.173 nan 8.360 nan 0.000 0.467 241 N N 0.846 119.575 118.700 0.049 0.000 2.721 241 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 241 N C -0.566 174.964 175.510 0.033 0.000 1.072 241 N CA 1.508 54.590 53.050 0.054 0.000 0.710 241 N CB -1.667 36.836 38.487 0.026 0.000 0.993 241 N HN 0.642 nan 8.380 nan 0.000 0.547 242 T N -3.011 111.563 114.554 0.034 0.000 2.927 242 T HA 0.831 5.181 4.350 -0.000 0.000 0.286 242 T C -0.077 174.606 174.700 -0.028 0.000 1.040 242 T CA -0.931 61.177 62.100 0.015 0.000 1.010 242 T CB 2.173 71.042 68.868 0.002 0.000 1.177 242 T HN 0.116 nan 8.240 nan 0.000 0.546 243 I N 1.623 122.162 120.570 -0.053 0.000 2.533 243 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 243 I C -0.106 175.928 176.117 -0.138 0.000 1.056 243 I CA -0.865 60.298 61.300 -0.228 0.000 1.057 243 I CB 2.525 40.318 38.000 -0.344 0.000 1.240 243 I HN 1.003 nan 8.210 nan 0.000 0.423 244 T N 2.671 117.139 114.554 -0.144 0.000 2.912 244 T HA 0.806 5.156 4.350 -0.000 0.000 0.288 244 T C -0.707 173.950 174.700 -0.072 0.000 1.030 244 T CA -0.780 61.273 62.100 -0.078 0.000 1.020 244 T CB 2.223 71.063 68.868 -0.047 0.000 1.056 244 T HN 0.207 nan 8.240 nan 0.000 0.480 245 V N 2.048 121.934 119.914 -0.047 0.000 2.588 245 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 245 V C -0.571 175.510 176.094 -0.023 0.000 1.042 245 V CA -0.706 61.579 62.300 -0.026 0.000 0.877 245 V CB 1.730 33.539 31.823 -0.023 0.000 0.996 245 V HN 1.019 nan 8.190 nan 0.000 0.425 246 Q N 2.766 122.554 119.800 -0.020 0.000 2.305 246 Q HA 0.469 4.809 4.340 -0.000 0.000 0.271 246 Q C -1.279 174.698 176.000 -0.039 0.000 1.046 246 Q CA -0.823 54.949 55.803 -0.052 0.000 0.798 246 Q CB 2.346 31.025 28.738 -0.099 0.000 1.286 246 Q HN 0.680 nan 8.270 nan 0.000 0.435 247 Q N 1.572 121.355 119.800 -0.027 0.000 2.260 247 Q HA 0.289 4.629 4.340 -0.000 0.000 0.238 247 Q C -0.812 175.175 176.000 -0.022 0.000 0.948 247 Q CA 0.082 55.907 55.803 0.037 0.000 0.895 247 Q CB 0.560 29.323 28.738 0.042 0.000 1.218 247 Q HN 0.518 nan 8.270 nan 0.000 0.470 248 Y N 0.341 120.643 120.300 0.004 0.000 2.496 248 Y HA 0.083 4.633 4.550 -0.000 0.000 0.325 248 Y C 1.002 176.903 175.900 0.002 0.000 1.271 248 Y CA -0.615 57.487 58.100 0.003 0.000 1.368 248 Y CB 0.565 39.028 38.460 0.005 0.000 1.415 248 Y HN 0.600 nan 8.280 nan 0.000 0.527 249 D N -1.084 119.419 120.400 0.171 0.000 2.384 249 D HA -0.044 4.596 4.640 -0.000 0.000 0.244 249 D C 1.209 177.566 176.300 0.095 0.000 1.251 249 D CA 0.327 54.384 54.000 0.094 0.000 0.961 249 D CB 1.239 42.080 40.800 0.069 0.000 1.116 249 D HN 0.531 nan 8.370 nan 0.000 0.484 250 S N 0.196 115.930 115.700 0.057 0.000 2.392 250 S HA -0.257 4.213 4.470 -0.000 0.000 0.232 250 S C 1.329 175.951 174.600 0.036 0.000 1.041 250 S CA 1.705 59.930 58.200 0.042 0.000 1.026 250 S CB -0.530 62.687 63.200 0.028 0.000 0.845 250 S HN 0.562 nan 8.310 nan 0.000 0.465 251 N N -0.439 118.285 118.700 0.039 0.000 2.353 251 N HA 0.170 4.910 4.740 -0.000 0.000 0.185 251 N C 0.860 176.380 175.510 0.016 0.000 1.098 251 N CA 0.424 53.487 53.050 0.023 0.000 0.872 251 N CB 0.248 38.747 38.487 0.020 0.000 0.970 251 N HN 0.554 nan 8.380 nan 0.000 0.467 252 G N 1.556 110.386 108.800 0.050 0.000 2.171 252 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.238 252 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.238 252 G C 0.829 175.760 174.900 0.051 0.000 1.039 252 G CA 0.816 45.920 45.100 0.007 0.000 0.759 252 G HN 0.438 nan 8.290 nan 0.000 0.501 253 T N -2.905 111.724 114.554 0.124 0.000 3.037 253 T HA 0.453 4.803 4.350 -0.000 0.000 0.252 253 T C 0.749 175.554 174.700 0.175 0.000 1.073 253 T CA 1.350 63.516 62.100 0.110 0.000 1.091 253 T CB 0.208 69.115 68.868 0.065 0.000 0.935 253 T HN 1.295 nan 8.240 nan 0.000 0.488 254 K N 0.015 120.562 120.400 0.245 0.000 2.597 254 K HA 0.549 4.869 4.320 -0.000 0.000 0.282 254 K C -1.687 174.895 176.600 -0.031 0.000 0.975 254 K CA -1.191 55.177 56.287 0.135 0.000 0.867 254 K CB 0.670 33.197 32.500 0.045 0.000 1.465 254 K HN -0.128 nan 8.250 nan 0.000 0.417 255 L N 2.163 123.203 121.223 -0.305 0.000 2.452 255 L HA 0.270 4.610 4.340 -0.000 0.000 0.267 255 L C 0.391 177.138 176.870 -0.204 0.000 1.188 255 L CA 0.559 55.108 54.840 -0.485 0.000 0.821 255 L CB 0.331 42.138 42.059 -0.420 0.000 1.102 255 L HN 0.894 nan 8.230 nan 0.000 0.470 256 E N 0.609 120.711 120.200 -0.163 0.000 2.416 256 E HA 0.708 5.058 4.350 -0.000 0.000 0.273 256 E C 0.110 176.666 176.600 -0.073 0.000 0.935 256 E CA -0.505 55.846 56.400 -0.082 0.000 0.784 256 E CB 1.560 31.237 29.700 -0.038 0.000 1.301 256 E HN 0.718 nan 8.360 nan 0.000 0.454 257 G N 0.952 109.723 108.800 -0.049 0.000 2.569 257 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.259 257 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.259 257 G C -0.484 174.387 174.900 -0.048 0.000 1.263 257 G CA -0.031 45.044 45.100 -0.040 0.000 0.928 257 G HN 0.761 nan 8.290 nan 0.000 0.572 258 S N -0.380 115.295 115.700 -0.041 0.000 2.542 258 S HA 0.782 5.252 4.470 -0.000 0.000 0.293 258 S C 0.509 175.084 174.600 -0.042 0.000 1.089 258 S CA 0.277 58.452 58.200 -0.041 0.000 0.961 258 S CB 1.742 64.924 63.200 -0.029 0.000 1.062 258 S HN 1.959 nan 8.310 nan 0.000 0.483 259 A N 1.823 124.617 122.820 -0.043 0.000 2.498 259 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 259 A C -0.306 177.260 177.584 -0.029 0.000 1.068 259 A CA -0.082 51.931 52.037 -0.040 0.000 0.766 259 A CB -0.043 18.934 19.000 -0.038 0.000 1.003 259 A HN 0.618 nan 8.150 nan 0.000 0.497 260 V N 2.491 122.388 119.914 -0.027 0.000 2.555 260 V HA 0.301 4.421 4.120 -0.000 0.000 0.302 260 V C 0.204 176.286 176.094 -0.021 0.000 1.038 260 V CA -0.634 61.654 62.300 -0.021 0.000 0.887 260 V CB 1.656 33.468 31.823 -0.018 0.000 0.991 260 V HN 1.052 nan 8.190 nan 0.000 0.434 261 E N 3.993 124.186 120.200 -0.012 0.000 2.290 261 E HA 0.317 4.667 4.350 -0.000 0.000 0.277 261 E C -0.617 175.990 176.600 0.011 0.000 1.035 261 E CA -0.334 56.065 56.400 -0.003 0.000 0.873 261 E CB 0.770 30.473 29.700 0.004 0.000 1.029 261 E HN 0.586 nan 8.360 nan 0.000 0.419 262 I N 4.904 125.484 120.570 0.018 0.000 2.452 262 I HA 0.008 4.178 4.170 -0.000 0.000 0.287 262 I C 1.277 177.493 176.117 0.166 0.000 1.079 262 I CA 0.213 61.531 61.300 0.031 0.000 1.387 262 I CB 0.972 38.943 38.000 -0.049 0.000 1.404 262 I HN 0.756 nan 8.210 nan 0.000 0.522 263 T N 2.094 116.729 114.554 0.136 0.000 2.985 263 T HA 0.268 4.618 4.350 -0.000 0.000 0.254 263 T C 0.567 175.432 174.700 0.276 0.000 1.021 263 T CA -0.150 62.068 62.100 0.197 0.000 0.957 263 T CB 0.395 69.315 68.868 0.088 0.000 1.047 263 T HN 0.256 nan 8.240 nan 0.000 0.511 264 K N 0.721 121.205 120.400 0.141 0.000 2.426 264 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 264 K C 0.345 176.844 176.600 -0.169 0.000 0.941 264 K CA -0.859 55.472 56.287 0.075 0.000 0.808 264 K CB 2.424 34.941 32.500 0.027 0.000 1.265 264 K HN -0.000 nan 8.250 nan 0.000 0.432 265 L N 1.867 123.002 121.223 -0.147 0.000 2.043 265 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 265 L C 1.194 177.955 176.870 -0.181 0.000 1.075 265 L CA 2.177 56.864 54.840 -0.255 0.000 0.752 265 L CB -0.220 41.788 42.059 -0.085 0.000 0.891 265 L HN 0.617 nan 8.230 nan 0.000 0.432 266 D N -0.339 120.003 120.400 -0.097 0.000 2.149 266 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 266 D C 2.112 178.365 176.300 -0.079 0.000 0.990 266 D CA 1.305 55.263 54.000 -0.070 0.000 0.839 266 D CB -0.047 40.730 40.800 -0.037 0.000 0.948 266 D HN 0.540 nan 8.370 nan 0.000 0.460 267 E N -0.062 120.082 120.200 -0.094 0.000 2.118 267 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 267 E C 2.231 178.772 176.600 -0.099 0.000 0.992 267 E CA 0.518 56.869 56.400 -0.082 0.000 0.804 267 E CB -0.000 29.654 29.700 -0.077 0.000 0.741 267 E HN 0.368 nan 8.360 nan 0.000 0.458 268 I N 1.098 121.574 120.570 -0.157 0.000 2.163 268 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 268 I C 2.196 178.265 176.117 -0.080 0.000 1.081 268 I CA 1.174 62.389 61.300 -0.142 0.000 1.353 268 I CB -0.234 37.636 38.000 -0.217 0.000 1.054 268 I HN -0.020 nan 8.210 nan 0.000 0.407 269 K N 0.548 120.901 120.400 -0.078 0.000 2.360 269 K HA -0.198 4.122 4.320 -0.000 0.000 0.201 269 K C 1.733 178.314 176.600 -0.032 0.000 1.046 269 K CA 1.275 57.535 56.287 -0.046 0.000 0.940 269 K CB -0.407 32.068 32.500 -0.043 0.000 0.748 269 K HN 0.423 nan 8.250 nan 0.000 0.465 270 N N 0.494 119.172 118.700 -0.037 0.000 2.135 270 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 270 N C 1.760 177.262 175.510 -0.013 0.000 1.027 270 N CA 0.688 53.724 53.050 -0.024 0.000 0.849 270 N CB 0.026 38.497 38.487 -0.027 0.000 1.002 270 N HN 0.139 nan 8.380 nan 0.000 0.425 271 A N 0.733 123.544 122.820 -0.016 0.000 2.070 271 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 271 A C 1.848 179.440 177.584 0.013 0.000 1.159 271 A CA 0.821 52.858 52.037 0.002 0.000 0.656 271 A CB -0.383 18.617 19.000 -0.000 0.000 0.800 271 A HN 0.316 nan 8.150 nan 0.000 0.453 272 L N -1.049 120.177 121.223 0.005 0.000 2.558 272 L HA 0.056 4.396 4.340 -0.000 0.000 0.225 272 L C 0.960 177.834 176.870 0.007 0.000 1.128 272 L CA 0.066 54.912 54.840 0.010 0.000 0.868 272 L CB -0.202 41.861 42.059 0.006 0.000 1.006 272 L HN 0.256 nan 8.230 nan 0.000 0.454 273 K N 0.000 120.402 120.400 0.003 0.000 2.780 273 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 273 K CA 0.000 56.288 56.287 0.002 0.000 0.838 273 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543