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 1zqv_1_A DATA FIRST_RESID 91 DATA SEQUENCE DDTSSSINFL TRVTGIGPSA ARKLVDEGIK TLEDLRKNED KLNHHQRIGL DATA SEQUENCE KYFEDFEKRI PREEMLQMQD IVLNEVKKLD PEYIATVCGS FRRGAESSGD DATA SEQUENCE MDVLLTHPNF TSESSKQPKL LHRVVEQLQK VRFITDTLSK GETKFMGVCQ DATA SEQUENCE LPSENXXXEY PHRRIDIRLI PKDQYYCGVL YFTGSDIFNK NMRAHALEKG DATA SEQUENCE FTINEYTIRP LGVTGVAGEP LPVDSEQDIF DYIQWRYREP KDRSE 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 91 D HA 0.000 nan 4.640 nan 0.000 0.175 91 D C 0.000 176.310 176.300 0.017 0.000 2.045 91 D CA 0.000 54.009 54.000 0.015 0.000 0.868 91 D CB 0.000 40.806 40.800 0.011 0.000 0.688 92 D N -1.315 119.092 120.400 0.012 0.000 2.411 92 D HA 0.134 4.778 4.640 0.007 0.000 0.226 92 D C 1.698 178.002 176.300 0.007 0.000 0.988 92 D CA 2.480 56.486 54.000 0.010 0.000 0.938 92 D CB -0.367 40.434 40.800 0.003 0.000 0.883 92 D HN 0.457 nan 8.370 nan 0.000 0.525 93 T N -1.745 112.816 114.554 0.010 0.000 3.039 93 T HA 0.067 4.421 4.350 0.007 0.000 0.250 93 T C 2.229 176.943 174.700 0.023 0.000 1.052 93 T CA 1.269 63.375 62.100 0.010 0.000 1.125 93 T CB -0.038 68.834 68.868 0.007 0.000 0.908 93 T HN 0.347 nan 8.240 nan 0.000 0.473 94 S N 0.398 116.115 115.700 0.028 0.000 2.453 94 S HA -0.037 4.437 4.470 0.007 0.000 0.231 94 S C 2.240 176.872 174.600 0.052 0.000 1.005 94 S CA 1.486 59.708 58.200 0.037 0.000 0.949 94 S CB -0.538 62.681 63.200 0.032 0.000 0.774 94 S HN 0.467 nan 8.310 nan 0.000 0.510 95 S N 0.540 116.269 115.700 0.047 0.000 2.383 95 S HA -0.094 4.380 4.470 0.007 0.000 0.229 95 S C 2.010 176.668 174.600 0.096 0.000 1.030 95 S CA 1.905 60.142 58.200 0.062 0.000 1.002 95 S CB -0.577 62.646 63.200 0.038 0.000 0.829 95 S HN 0.644 nan 8.310 nan 0.000 0.467 96 S N 1.621 117.363 115.700 0.070 0.000 2.344 96 S HA 0.029 4.503 4.470 0.007 0.000 0.217 96 S C 1.794 176.480 174.600 0.144 0.000 1.033 96 S CA 1.449 59.704 58.200 0.092 0.000 1.017 96 S CB -0.621 62.596 63.200 0.027 0.000 0.941 96 S HN 0.547 nan 8.310 nan 0.000 0.430 97 I N 2.443 123.070 120.570 0.095 0.000 2.300 97 I HA -0.278 3.896 4.170 0.007 0.000 0.252 97 I C 1.977 178.154 176.117 0.100 0.000 1.119 97 I CA 1.038 62.390 61.300 0.087 0.000 1.384 97 I CB -0.624 37.411 38.000 0.060 0.000 1.062 97 I HN 0.294 nan 8.210 nan 0.000 0.426 98 N N 0.591 119.358 118.700 0.112 0.000 2.171 98 N HA -0.165 4.580 4.740 0.007 0.000 0.184 98 N C 1.745 177.339 175.510 0.141 0.000 1.021 98 N CA 1.228 54.343 53.050 0.108 0.000 0.854 98 N CB -0.429 38.115 38.487 0.094 0.000 0.994 98 N HN 0.311 nan 8.380 nan 0.000 0.426 99 F N 1.520 121.502 119.950 0.052 0.000 2.084 99 F HA -0.078 4.453 4.527 0.007 0.000 0.296 99 F C 1.950 177.800 175.800 0.083 0.000 1.111 99 F CA 0.801 58.845 58.000 0.073 0.000 1.224 99 F CB -0.420 38.606 39.000 0.043 0.000 0.991 99 F HN -0.145 nan 8.300 nan 0.000 0.471 100 L N 0.438 121.847 121.223 0.310 0.000 2.021 100 L HA -0.269 4.075 4.340 0.007 0.000 0.215 100 L C 2.675 179.562 176.870 0.030 0.000 1.074 100 L CA 2.434 57.374 54.840 0.166 0.000 0.760 100 L CB -1.726 40.426 42.059 0.156 0.000 0.889 100 L HN 0.282 nan 8.230 nan 0.000 0.433 101 T N -1.295 113.284 114.554 0.042 0.000 2.996 101 T HA -0.182 4.172 4.350 0.007 0.000 0.271 101 T C 2.025 176.726 174.700 0.001 0.000 1.126 101 T CA 0.921 63.038 62.100 0.028 0.000 1.103 101 T CB -0.130 68.761 68.868 0.038 0.000 0.870 101 T HN 0.284 nan 8.240 nan 0.000 0.528 102 R N 0.277 120.742 120.500 -0.058 0.000 2.120 102 R HA 0.010 4.354 4.340 0.007 0.000 0.234 102 R C 0.694 177.017 176.300 0.037 0.000 1.123 102 R CA 0.542 56.603 56.100 -0.064 0.000 0.975 102 R CB -0.220 29.974 30.300 -0.177 0.000 0.866 102 R HN 0.284 nan 8.270 nan 0.000 0.446 103 V N 1.921 121.891 119.914 0.093 0.000 2.521 103 V HA -0.012 4.112 4.120 0.007 0.000 0.286 103 V C 0.927 177.059 176.094 0.065 0.000 1.034 103 V CA -0.133 62.258 62.300 0.150 0.000 1.045 103 V CB 1.053 32.922 31.823 0.077 0.000 0.974 103 V HN 0.177 nan 8.190 nan 0.000 0.480 104 T N 4.179 118.771 114.554 0.062 0.000 2.785 104 T HA 0.300 4.654 4.350 0.007 0.000 0.341 104 T C 1.587 176.242 174.700 -0.075 0.000 1.093 104 T CA 1.236 63.336 62.100 0.001 0.000 1.103 104 T CB 0.181 69.058 68.868 0.015 0.000 1.011 104 T HN 1.874 nan 8.240 nan 0.000 0.549 105 G N 2.391 111.184 108.800 -0.012 0.000 2.451 105 G HA2 -0.272 3.692 3.960 0.007 0.000 0.253 105 G HA3 -0.272 3.692 3.960 0.007 0.000 0.253 105 G C 0.263 175.226 174.900 0.106 0.000 1.033 105 G CA 0.583 45.780 45.100 0.162 0.000 0.633 105 G HN 0.829 nan 8.290 nan 0.000 0.537 106 I N 3.097 123.699 120.570 0.054 0.000 2.329 106 I HA 0.525 4.700 4.170 0.007 0.000 0.295 106 I C 1.414 177.566 176.117 0.058 0.000 1.109 106 I CA 0.183 61.515 61.300 0.053 0.000 1.297 106 I CB 0.551 38.576 38.000 0.042 0.000 1.433 106 I HN 0.272 nan 8.210 nan 0.000 0.509 107 G N 7.151 115.987 108.800 0.061 0.000 2.621 107 G HA2 0.352 4.316 3.960 0.007 0.000 0.271 107 G HA3 0.352 4.316 3.960 0.007 0.000 0.271 107 G C -1.809 173.119 174.900 0.046 0.000 1.236 107 G CA -0.783 44.349 45.100 0.054 0.000 0.958 107 G HN 0.381 nan 8.290 nan 0.000 0.512 108 P HA 0.007 nan 4.420 nan 0.000 0.213 108 P C 2.325 179.647 177.300 0.036 0.000 1.170 108 P CA 2.434 65.557 63.100 0.039 0.000 0.889 108 P CB -0.041 31.680 31.700 0.035 0.000 0.782 109 S N -0.019 115.700 115.700 0.033 0.000 2.382 109 S HA -0.080 4.394 4.470 0.007 0.000 0.228 109 S C 2.107 176.725 174.600 0.030 0.000 1.027 109 S CA 1.882 60.099 58.200 0.029 0.000 0.991 109 S CB -1.334 61.882 63.200 0.026 0.000 0.823 109 S HN 0.112 nan 8.310 nan 0.000 0.469 110 A N 1.345 124.186 122.820 0.035 0.000 1.858 110 A HA 0.276 4.600 4.320 0.007 0.000 0.216 110 A C 2.610 180.216 177.584 0.036 0.000 1.190 110 A CA 2.182 54.240 52.037 0.036 0.000 0.617 110 A CB -1.150 17.876 19.000 0.044 0.000 0.827 110 A HN 1.074 nan 8.150 nan 0.000 0.443 111 A N -0.681 122.163 122.820 0.041 0.000 2.015 111 A HA -0.104 4.220 4.320 0.007 0.000 0.219 111 A C 2.193 179.801 177.584 0.040 0.000 1.163 111 A CA 1.317 53.380 52.037 0.044 0.000 0.646 111 A CB -0.430 18.601 19.000 0.053 0.000 0.806 111 A HN 0.557 nan 8.150 nan 0.000 0.448 112 R N 0.323 120.844 120.500 0.035 0.000 2.081 112 R HA -0.172 4.172 4.340 0.007 0.000 0.235 112 R C 2.291 178.606 176.300 0.024 0.000 1.131 112 R CA 1.784 57.902 56.100 0.029 0.000 0.960 112 R CB -0.343 29.972 30.300 0.026 0.000 0.856 112 R HN 0.790 nan 8.270 nan 0.000 0.436 113 K N 0.435 120.849 120.400 0.023 0.000 2.057 113 K HA -0.121 4.203 4.320 0.007 0.000 0.207 113 K C 1.792 178.402 176.600 0.017 0.000 1.049 113 K CA 1.301 57.599 56.287 0.018 0.000 0.931 113 K CB -0.396 32.115 32.500 0.017 0.000 0.714 113 K HN -0.018 nan 8.250 nan 0.000 0.440 114 L N 1.956 123.191 121.223 0.020 0.000 2.351 114 L HA -0.151 4.194 4.340 0.007 0.000 0.220 114 L C 2.263 179.142 176.870 0.014 0.000 1.127 114 L CA 1.019 55.870 54.840 0.017 0.000 0.786 114 L CB -0.507 41.565 42.059 0.022 0.000 0.914 114 L HN 0.091 nan 8.230 nan 0.000 0.443 115 V N -2.007 117.917 119.914 0.017 0.000 2.446 115 V HA -0.152 3.972 4.120 0.007 0.000 0.244 115 V C 2.051 178.149 176.094 0.007 0.000 1.039 115 V CA 1.336 63.644 62.300 0.013 0.000 1.045 115 V CB -0.573 31.261 31.823 0.019 0.000 0.681 115 V HN 0.363 nan 8.190 nan 0.000 0.459 116 D N 0.495 120.900 120.400 0.008 0.000 2.178 116 D HA -0.134 4.510 4.640 0.007 0.000 0.201 116 D C 2.092 178.394 176.300 0.002 0.000 0.980 116 D CA 1.156 55.160 54.000 0.005 0.000 0.842 116 D CB 0.020 40.825 40.800 0.007 0.000 0.948 116 D HN 0.517 nan 8.370 nan 0.000 0.472 117 E N -0.102 120.100 120.200 0.002 0.000 2.418 117 E HA 0.015 4.369 4.350 0.007 0.000 0.197 117 E C 1.459 178.056 176.600 -0.005 0.000 1.026 117 E CA 0.622 57.022 56.400 -0.001 0.000 0.862 117 E CB 0.333 30.033 29.700 -0.000 0.000 0.799 117 E HN 0.333 nan 8.360 nan 0.000 0.518 118 G N 0.715 109.511 108.800 -0.006 0.000 2.131 118 G HA2 -0.289 3.675 3.960 0.007 0.000 0.223 118 G HA3 -0.289 3.675 3.960 0.007 0.000 0.223 118 G C 0.418 175.308 174.900 -0.017 0.000 0.990 118 G CA 0.102 45.195 45.100 -0.011 0.000 0.671 118 G HN 0.423 nan 8.290 nan 0.000 0.521 119 I N -0.392 120.171 120.570 -0.013 0.000 2.352 119 I HA 0.850 5.024 4.170 0.007 0.000 0.290 119 I C 0.888 176.994 176.117 -0.018 0.000 1.036 119 I CA 0.504 61.793 61.300 -0.017 0.000 1.336 119 I CB 0.421 38.416 38.000 -0.009 0.000 1.407 119 I HN 0.328 nan 8.210 nan 0.000 0.497 120 K N 2.431 122.805 120.400 -0.043 0.000 2.524 120 K HA 0.195 4.519 4.320 0.007 0.000 0.210 120 K C 1.335 177.854 176.600 -0.135 0.000 1.340 120 K CA 0.947 57.196 56.287 -0.062 0.000 0.880 120 K CB 0.100 32.554 32.500 -0.077 0.000 1.616 120 K HN 0.850 nan 8.250 nan 0.000 0.457 121 T N 0.295 114.727 114.554 -0.203 0.000 2.753 121 T HA 0.106 4.460 4.350 0.007 0.000 0.309 121 T C 1.341 175.894 174.700 -0.245 0.000 1.043 121 T CA -0.346 61.527 62.100 -0.378 0.000 0.964 121 T CB 0.486 69.158 68.868 -0.326 0.000 1.206 121 T HN 0.081 nan 8.240 nan 0.000 0.528 122 L N -1.228 119.835 121.223 -0.267 0.000 2.209 122 L HA 0.357 4.701 4.340 0.007 0.000 0.207 122 L C 2.837 179.637 176.870 -0.117 0.000 1.094 122 L CA 1.656 56.435 54.840 -0.102 0.000 0.790 122 L CB -2.153 39.834 42.059 -0.119 0.000 0.932 122 L HN 0.857 nan 8.230 nan 0.000 0.447 123 E N 0.699 120.821 120.200 -0.129 0.000 2.209 123 E HA -0.252 4.102 4.350 0.007 0.000 0.196 123 E C 1.750 178.301 176.600 -0.082 0.000 0.993 123 E CA 1.616 57.958 56.400 -0.096 0.000 0.819 123 E CB -1.063 28.581 29.700 -0.092 0.000 0.745 123 E HN 0.664 nan 8.360 nan 0.000 0.477 124 D N -0.146 120.200 120.400 -0.090 0.000 2.123 124 D HA -0.012 4.632 4.640 0.007 0.000 0.200 124 D C 2.057 178.324 176.300 -0.054 0.000 0.976 124 D CA 0.513 54.472 54.000 -0.068 0.000 0.831 124 D CB -0.125 40.635 40.800 -0.067 0.000 0.974 124 D HN 0.390 nan 8.370 nan 0.000 0.469 125 L N 0.620 121.808 121.223 -0.057 0.000 1.933 125 L HA -0.221 4.123 4.340 0.007 0.000 0.220 125 L C 2.524 179.360 176.870 -0.056 0.000 1.078 125 L CA 1.531 56.341 54.840 -0.050 0.000 0.773 125 L CB -0.604 41.418 42.059 -0.061 0.000 0.890 125 L HN 0.064 nan 8.230 nan 0.000 0.434 126 R N 0.287 120.745 120.500 -0.070 0.000 2.224 126 R HA -0.238 4.106 4.340 0.007 0.000 0.255 126 R C 1.570 177.839 176.300 -0.052 0.000 1.130 126 R CA 1.790 57.849 56.100 -0.067 0.000 0.957 126 R CB -0.567 29.691 30.300 -0.070 0.000 0.907 126 R HN 0.291 nan 8.270 nan 0.000 0.446 127 K N 0.875 121.246 120.400 -0.047 0.000 2.630 127 K HA 0.070 4.395 4.320 0.007 0.000 0.204 127 K C 0.124 176.705 176.600 -0.032 0.000 1.024 127 K CA 0.430 56.694 56.287 -0.037 0.000 1.157 127 K CB -0.321 32.158 32.500 -0.035 0.000 0.899 127 K HN 0.402 nan 8.250 nan 0.000 0.501 128 N N 0.254 118.934 118.700 -0.033 0.000 2.527 128 N HA 0.029 4.773 4.740 0.007 0.000 0.279 128 N C -0.041 175.455 175.510 -0.024 0.000 1.571 128 N CA 0.011 53.046 53.050 -0.025 0.000 0.858 128 N CB 0.750 39.224 38.487 -0.021 0.000 1.422 128 N HN 0.150 nan 8.380 nan 0.000 0.491 129 E N 1.384 121.567 120.200 -0.028 0.000 2.171 129 E HA -0.225 4.129 4.350 0.007 0.000 0.197 129 E C 1.421 178.015 176.600 -0.010 0.000 0.997 129 E CA 1.418 57.803 56.400 -0.026 0.000 0.810 129 E CB -0.043 29.639 29.700 -0.031 0.000 0.738 129 E HN 0.482 nan 8.360 nan 0.000 0.467 130 D N 0.894 121.289 120.400 -0.009 0.000 2.271 130 D HA -0.216 4.428 4.640 0.007 0.000 0.207 130 D C 1.786 178.087 176.300 0.001 0.000 0.983 130 D CA 1.670 55.668 54.000 -0.002 0.000 0.878 130 D CB -0.129 40.668 40.800 -0.005 0.000 0.920 130 D HN 0.195 nan 8.370 nan 0.000 0.479 131 K N 0.621 121.021 120.400 -0.001 0.000 2.400 131 K HA 0.247 4.571 4.320 0.007 0.000 0.194 131 K C 1.480 178.086 176.600 0.009 0.000 1.033 131 K CA 0.245 56.534 56.287 0.003 0.000 1.021 131 K CB -0.315 32.185 32.500 -0.001 0.000 0.808 131 K HN 0.230 nan 8.250 nan 0.000 0.505 132 L N 2.383 123.611 121.223 0.008 0.000 2.307 132 L HA 0.274 4.618 4.340 0.007 0.000 0.282 132 L C 0.720 177.610 176.870 0.033 0.000 1.051 132 L CA -1.145 53.704 54.840 0.014 0.000 0.804 132 L CB 1.516 43.571 42.059 -0.005 0.000 1.197 132 L HN 0.533 nan 8.230 nan 0.000 0.431 133 N N 0.322 119.052 118.700 0.050 0.000 2.290 133 N HA -0.098 4.647 4.740 0.007 0.000 0.269 133 N C 0.781 176.358 175.510 0.112 0.000 1.295 133 N CA -0.488 52.611 53.050 0.081 0.000 0.932 133 N CB 0.598 39.137 38.487 0.087 0.000 1.128 133 N HN 0.656 nan 8.380 nan 0.000 0.532 134 H N -1.470 117.626 119.070 0.043 0.000 2.457 134 H HA -0.101 4.459 4.556 0.006 0.000 0.294 134 H C 1.813 177.193 175.328 0.087 0.000 1.064 134 H CA 1.783 57.858 56.048 0.045 0.000 1.330 134 H CB -0.274 29.510 29.762 0.036 0.000 1.395 134 H HN 0.695 nan 8.280 nan 0.000 0.541 135 H N 0.235 119.287 119.070 -0.031 0.000 2.261 135 H HA -0.058 4.503 4.556 0.008 0.000 0.301 135 H C 2.108 177.392 175.328 -0.073 0.000 1.067 135 H CA 2.152 58.163 56.048 -0.062 0.000 1.297 135 H CB 0.011 29.774 29.762 0.001 0.000 1.377 135 H HN 0.472 nan 8.280 nan 0.000 0.492 136 Q N -0.048 119.734 119.800 -0.030 0.000 2.181 136 Q HA -0.193 4.151 4.340 0.007 0.000 0.205 136 Q C 2.416 178.342 176.000 -0.123 0.000 0.980 136 Q CA 1.418 57.173 55.803 -0.079 0.000 0.862 136 Q CB -0.067 28.665 28.738 -0.010 0.000 0.905 136 Q HN 0.385 nan 8.270 nan 0.000 0.429 137 R N 0.605 121.027 120.500 -0.130 0.000 2.062 137 R HA -0.121 4.223 4.340 0.007 0.000 0.231 137 R C 2.183 178.324 176.300 -0.265 0.000 1.136 137 R CA 1.123 57.121 56.100 -0.171 0.000 0.948 137 R CB -0.003 30.224 30.300 -0.122 0.000 0.845 137 R HN 0.188 nan 8.270 nan 0.000 0.430 138 I N 0.591 120.948 120.570 -0.355 0.000 2.208 138 I HA -0.163 4.011 4.170 0.007 0.000 0.245 138 I C 2.435 178.359 176.117 -0.322 0.000 1.097 138 I CA 1.606 62.702 61.300 -0.340 0.000 1.363 138 I CB -1.813 36.046 38.000 -0.234 0.000 1.051 138 I HN 0.388 nan 8.210 nan 0.000 0.413 139 G N 1.718 110.355 108.800 -0.271 0.000 2.586 139 G HA2 -0.311 3.653 3.960 0.007 0.000 0.218 139 G HA3 -0.311 3.653 3.960 0.007 0.000 0.218 139 G C 1.703 176.508 174.900 -0.158 0.000 1.216 139 G CA 1.050 46.025 45.100 -0.209 0.000 0.786 139 G HN 0.367 nan 8.290 nan 0.000 0.583 140 L N 1.020 122.165 121.223 -0.129 0.000 2.187 140 L HA 0.008 4.352 4.340 0.007 0.000 0.213 140 L C 2.549 179.312 176.870 -0.178 0.000 1.100 140 L CA 2.410 57.185 54.840 -0.108 0.000 0.765 140 L CB -0.572 41.409 42.059 -0.131 0.000 0.904 140 L HN 0.347 nan 8.230 nan 0.000 0.437 141 K N -1.057 119.143 120.400 -0.333 0.000 2.026 141 K HA -0.193 4.131 4.320 0.007 0.000 0.208 141 K C 0.317 176.553 176.600 -0.608 0.000 1.048 141 K CA 1.639 57.596 56.287 -0.549 0.000 0.929 141 K CB -0.191 31.822 32.500 -0.811 0.000 0.713 141 K HN 0.391 nan 8.250 nan 0.000 0.439 142 Y N 0.148 120.218 120.300 -0.383 0.000 2.839 142 Y HA 0.137 4.691 4.550 0.007 0.000 0.361 142 Y C 0.635 176.346 175.900 -0.314 0.000 1.008 142 Y CA -0.910 56.899 58.100 -0.486 0.000 1.534 142 Y CB -0.275 37.488 38.460 -1.161 0.000 1.395 142 Y HN 0.070 nan 8.280 nan 0.000 0.534 143 F N 1.007 120.884 119.950 -0.121 0.000 2.075 143 F HA -0.158 4.373 4.527 0.006 0.000 0.297 143 F C 1.696 177.539 175.800 0.072 0.000 1.113 143 F CA 1.704 59.686 58.000 -0.030 0.000 1.218 143 F CB 0.048 39.036 39.000 -0.020 0.000 0.984 143 F HN 0.159 nan 8.300 nan 0.000 0.472 144 E N 0.751 121.058 120.200 0.177 0.000 1.983 144 E HA -0.237 4.117 4.350 0.007 0.000 0.208 144 E C 1.925 178.584 176.600 0.099 0.000 1.006 144 E CA 1.826 58.283 56.400 0.094 0.000 0.872 144 E CB -0.903 28.886 29.700 0.149 0.000 0.806 144 E HN 0.272 nan 8.360 nan 0.000 0.510 145 D N 0.006 120.530 120.400 0.206 0.000 2.339 145 D HA -0.228 4.416 4.640 0.007 0.000 0.189 145 D C 1.456 177.962 176.300 0.343 0.000 1.022 145 D CA 1.135 55.301 54.000 0.276 0.000 0.884 145 D CB -0.528 40.494 40.800 0.370 0.000 0.916 145 D HN 0.120 nan 8.370 nan 0.000 0.453 146 F N 0.676 120.616 119.950 -0.017 0.000 2.667 146 F HA -0.025 4.506 4.527 0.006 0.000 0.295 146 F C 1.833 177.543 175.800 -0.151 0.000 1.185 146 F CA 0.475 58.429 58.000 -0.077 0.000 1.479 146 F CB -0.373 38.596 39.000 -0.052 0.000 1.116 146 F HN 0.107 nan 8.300 nan 0.000 0.606 147 E N -1.311 118.883 120.200 -0.009 0.000 2.500 147 E HA 0.055 4.409 4.350 0.007 0.000 0.217 147 E C 0.689 177.260 176.600 -0.050 0.000 0.848 147 E CA -0.134 56.210 56.400 -0.093 0.000 1.217 147 E CB 0.653 30.235 29.700 -0.197 0.000 1.217 147 E HN 0.217 nan 8.360 nan 0.000 0.573 148 K N 1.545 121.938 120.400 -0.012 0.000 2.230 148 K HA 0.221 4.545 4.320 0.007 0.000 0.253 148 K C 0.406 176.997 176.600 -0.015 0.000 1.008 148 K CA 0.044 56.330 56.287 -0.002 0.000 0.910 148 K CB 0.672 33.186 32.500 0.023 0.000 0.994 148 K HN -0.124 nan 8.250 nan 0.000 0.495 149 R N 0.806 121.302 120.500 -0.006 0.000 2.782 149 R HA 0.460 4.804 4.340 0.007 0.000 0.258 149 R C 0.058 176.364 176.300 0.011 0.000 1.055 149 R CA -0.859 55.236 56.100 -0.007 0.000 1.065 149 R CB 0.687 30.987 30.300 0.001 0.000 1.172 149 R HN 0.518 nan 8.270 nan 0.000 0.510 150 I N 2.922 123.502 120.570 0.016 0.000 2.312 150 I HA 0.253 4.427 4.170 0.007 0.000 0.290 150 I C -2.106 174.050 176.117 0.065 0.000 1.008 150 I CA -2.354 58.971 61.300 0.041 0.000 1.226 150 I CB 1.369 39.387 38.000 0.030 0.000 1.371 150 I HN 0.068 nan 8.210 nan 0.000 0.468 151 P HA 0.065 nan 4.420 nan 0.000 0.269 151 P C 0.331 177.695 177.300 0.106 0.000 1.209 151 P CA -0.295 62.851 63.100 0.076 0.000 0.776 151 P CB 0.630 32.375 31.700 0.075 0.000 0.876 152 R N 2.480 123.042 120.500 0.103 0.000 2.148 152 R HA -0.080 4.264 4.340 0.007 0.000 0.223 152 R C 1.294 177.685 176.300 0.152 0.000 1.088 152 R CA 1.167 57.359 56.100 0.152 0.000 0.985 152 R CB -0.680 29.699 30.300 0.132 0.000 0.880 152 R HN 0.243 nan 8.270 nan 0.000 0.451 153 E N 1.915 122.178 120.200 0.104 0.000 2.033 153 E HA -0.237 4.117 4.350 0.007 0.000 0.199 153 E C 1.826 178.493 176.600 0.112 0.000 1.011 153 E CA 1.898 58.356 56.400 0.096 0.000 0.815 153 E CB -0.318 29.432 29.700 0.083 0.000 0.755 153 E HN 0.603 nan 8.360 nan 0.000 0.451 154 E N 0.188 120.466 120.200 0.130 0.000 2.033 154 E HA -0.203 4.151 4.350 0.007 0.000 0.199 154 E C 2.109 178.750 176.600 0.069 0.000 1.011 154 E CA 1.365 57.836 56.400 0.119 0.000 0.815 154 E CB -0.160 29.651 29.700 0.184 0.000 0.755 154 E HN 0.107 nan 8.360 nan 0.000 0.451 155 M N 0.195 119.854 119.600 0.099 0.000 2.116 155 M HA -0.214 4.270 4.480 0.007 0.000 0.255 155 M C 2.290 178.585 176.300 -0.009 0.000 1.075 155 M CA 1.315 56.630 55.300 0.025 0.000 1.087 155 M CB -0.875 31.822 32.600 0.162 0.000 1.340 155 M HN 0.130 nan 8.290 nan 0.000 0.402 156 L N -0.060 121.263 121.223 0.168 0.000 1.976 156 L HA -0.214 4.130 4.340 0.007 0.000 0.209 156 L C 2.500 179.377 176.870 0.010 0.000 1.071 156 L CA 1.880 56.808 54.840 0.147 0.000 0.746 156 L CB -1.165 40.990 42.059 0.160 0.000 0.890 156 L HN 0.387 nan 8.230 nan 0.000 0.432 157 Q N -1.148 118.648 119.800 -0.007 0.000 2.077 157 Q HA -0.261 4.083 4.340 0.007 0.000 0.206 157 Q C 2.160 178.073 176.000 -0.144 0.000 0.989 157 Q CA 2.367 58.132 55.803 -0.065 0.000 0.853 157 Q CB -0.294 28.408 28.738 -0.061 0.000 0.907 157 Q HN 0.566 nan 8.270 nan 0.000 0.418 158 M N 0.101 119.616 119.600 -0.141 0.000 2.108 158 M HA -0.215 4.269 4.480 0.007 0.000 0.261 158 M C 2.253 178.359 176.300 -0.323 0.000 1.066 158 M CA 1.690 56.855 55.300 -0.225 0.000 1.107 158 M CB -0.683 31.913 32.600 -0.006 0.000 1.356 158 M HN 0.147 nan 8.290 nan 0.000 0.406 159 Q N 0.938 120.591 119.800 -0.244 0.000 2.291 159 Q HA -0.185 4.159 4.340 0.007 0.000 0.205 159 Q C 1.046 176.934 176.000 -0.186 0.000 0.970 159 Q CA 1.460 57.119 55.803 -0.241 0.000 0.876 159 Q CB -0.074 28.499 28.738 -0.275 0.000 0.935 159 Q HN 0.541 nan 8.270 nan 0.000 0.455 160 D N 0.674 120.978 120.400 -0.160 0.000 2.103 160 D HA -0.082 4.562 4.640 0.007 0.000 0.199 160 D C 2.038 178.228 176.300 -0.184 0.000 0.978 160 D CA 0.874 54.798 54.000 -0.127 0.000 0.829 160 D CB -0.167 40.580 40.800 -0.088 0.000 0.981 160 D HN 0.305 nan 8.370 nan 0.000 0.464 161 I N 0.756 121.160 120.570 -0.276 0.000 2.069 161 I HA -0.292 3.882 4.170 0.007 0.000 0.237 161 I C 2.530 178.425 176.117 -0.369 0.000 1.053 161 I CA 0.865 61.953 61.300 -0.353 0.000 1.311 161 I CB -0.347 37.340 38.000 -0.521 0.000 1.030 161 I HN -0.123 nan 8.210 nan 0.000 0.398 162 V N 1.162 120.782 119.914 -0.490 0.000 2.233 162 V HA -0.360 3.764 4.120 0.007 0.000 0.252 162 V C 2.398 178.366 176.094 -0.210 0.000 1.063 162 V CA 2.155 64.251 62.300 -0.340 0.000 1.032 162 V CB -0.718 30.946 31.823 -0.266 0.000 0.645 162 V HN 0.369 nan 8.190 nan 0.000 0.446 163 L N 0.988 122.109 121.223 -0.170 0.000 1.990 163 L HA -0.254 4.090 4.340 0.007 0.000 0.213 163 L C 2.688 179.507 176.870 -0.084 0.000 1.072 163 L CA 2.375 57.154 54.840 -0.103 0.000 0.755 163 L CB -1.109 40.913 42.059 -0.060 0.000 0.889 163 L HN 0.683 nan 8.230 nan 0.000 0.432 164 N N 0.059 118.703 118.700 -0.094 0.000 2.018 164 N HA -0.264 4.480 4.740 0.007 0.000 0.196 164 N C 1.489 176.965 175.510 -0.056 0.000 1.043 164 N CA 1.869 54.879 53.050 -0.066 0.000 0.856 164 N CB -0.656 37.795 38.487 -0.060 0.000 1.042 164 N HN 0.252 nan 8.380 nan 0.000 0.423 165 E N 0.736 120.887 120.200 -0.081 0.000 2.035 165 E HA -0.129 4.225 4.350 0.007 0.000 0.204 165 E C 2.279 178.859 176.600 -0.034 0.000 1.025 165 E CA 1.284 57.648 56.400 -0.060 0.000 0.835 165 E CB -1.002 28.649 29.700 -0.081 0.000 0.764 165 E HN 0.292 nan 8.360 nan 0.000 0.457 166 V N 1.638 121.509 119.914 -0.072 0.000 2.527 166 V HA -0.295 3.829 4.120 0.007 0.000 0.255 166 V C 2.483 178.624 176.094 0.079 0.000 1.081 166 V CA 2.120 64.379 62.300 -0.068 0.000 1.092 166 V CB -0.510 31.204 31.823 -0.182 0.000 0.673 166 V HN 0.266 nan 8.190 nan 0.000 0.470 167 K N -0.056 120.368 120.400 0.040 0.000 2.057 167 K HA -0.167 4.157 4.320 0.007 0.000 0.206 167 K C 2.249 178.889 176.600 0.068 0.000 1.050 167 K CA 1.283 57.605 56.287 0.059 0.000 0.935 167 K CB -0.077 32.438 32.500 0.024 0.000 0.715 167 K HN 0.441 nan 8.250 nan 0.000 0.439 168 K N 0.704 121.132 120.400 0.047 0.000 2.009 168 K HA -0.167 4.157 4.320 0.007 0.000 0.210 168 K C 2.174 178.815 176.600 0.069 0.000 1.049 168 K CA 1.762 58.075 56.287 0.043 0.000 0.929 168 K CB -0.350 32.163 32.500 0.021 0.000 0.714 168 K HN 0.129 nan 8.250 nan 0.000 0.440 169 L N 0.412 121.702 121.223 0.112 0.000 1.956 169 L HA -0.176 4.168 4.340 0.007 0.000 0.216 169 L C 0.819 177.755 176.870 0.109 0.000 1.073 169 L CA 1.123 56.049 54.840 0.144 0.000 0.762 169 L CB -0.424 41.788 42.059 0.255 0.000 0.889 169 L HN 0.290 nan 8.230 nan 0.000 0.433 170 D N -2.224 118.267 120.400 0.151 0.000 2.891 170 D HA 0.187 4.831 4.640 0.007 0.000 0.224 170 D C -2.188 174.142 176.300 0.050 0.000 1.321 170 D CA -1.703 52.299 54.000 0.004 0.000 0.929 170 D CB 1.885 42.551 40.800 -0.223 0.000 1.551 170 D HN -0.266 nan 8.370 nan 0.000 0.574 171 P HA -0.058 nan 4.420 nan 0.000 0.219 171 P C 1.007 178.288 177.300 -0.031 0.000 1.150 171 P CA 0.668 63.779 63.100 0.018 0.000 0.814 171 P CB 0.541 32.243 31.700 0.004 0.000 0.787 172 E N -1.422 118.701 120.200 -0.129 0.000 2.267 172 E HA -0.148 4.206 4.350 0.007 0.000 0.197 172 E C 0.198 176.605 176.600 -0.322 0.000 0.998 172 E CA 0.370 56.610 56.400 -0.267 0.000 0.830 172 E CB -0.809 28.647 29.700 -0.406 0.000 0.751 172 E HN 0.158 nan 8.360 nan 0.000 0.491 173 Y N 0.304 120.453 120.300 -0.251 0.000 2.717 173 Y HA 0.056 4.609 4.550 0.005 0.000 0.330 173 Y C 0.475 176.303 175.900 -0.120 0.000 1.217 173 Y CA -0.044 57.957 58.100 -0.165 0.000 1.506 173 Y CB 0.189 38.626 38.460 -0.038 0.000 1.268 173 Y HN -0.077 nan 8.280 nan 0.000 0.561 174 I N 3.447 124.050 120.570 0.055 0.000 2.378 174 I HA 0.585 4.759 4.170 0.007 0.000 0.291 174 I C -0.458 175.663 176.117 0.007 0.000 0.992 174 I CA -0.882 60.427 61.300 0.015 0.000 1.154 174 I CB 1.540 39.532 38.000 -0.013 0.000 1.315 174 I HN 0.599 nan 8.210 nan 0.000 0.448 175 A N 4.330 127.189 122.820 0.065 0.000 2.457 175 A HA 0.668 4.992 4.320 0.007 0.000 0.283 175 A C -0.429 177.220 177.584 0.109 0.000 1.166 175 A CA -0.463 51.611 52.037 0.061 0.000 0.740 175 A CB 0.949 19.919 19.000 -0.051 0.000 1.181 175 A HN 0.620 nan 8.150 nan 0.000 0.446 176 T N 1.836 116.501 114.554 0.185 0.000 2.837 176 T HA 0.495 4.849 4.350 0.007 0.000 0.285 176 T C 0.142 174.887 174.700 0.075 0.000 0.984 176 T CA -0.339 61.840 62.100 0.133 0.000 1.049 176 T CB 1.366 70.307 68.868 0.121 0.000 0.947 176 T HN 0.415 nan 8.240 nan 0.000 0.472 177 V N 2.802 122.753 119.914 0.061 0.000 2.465 177 V HA 0.299 4.423 4.120 0.007 0.000 0.279 177 V C 0.520 176.671 176.094 0.095 0.000 1.045 177 V CA -0.621 61.679 62.300 0.001 0.000 0.938 177 V CB 0.694 32.418 31.823 -0.165 0.000 0.986 177 V HN 1.085 nan 8.190 nan 0.000 0.467 178 C N 2.514 121.866 119.300 0.087 0.000 2.522 178 C HA 0.960 5.424 4.460 0.007 0.000 0.301 178 C C 1.096 176.197 174.990 0.185 0.000 2.987 178 C CA 0.201 59.313 59.018 0.157 0.000 1.903 178 C CB 0.415 28.264 27.740 0.181 0.000 2.744 178 C HN 1.366 nan 8.230 nan 0.000 0.376 179 G N 0.599 109.502 108.800 0.173 0.000 2.880 179 G HA2 -0.124 3.840 3.960 0.007 0.000 0.617 179 G HA3 -0.124 3.840 3.960 0.007 0.000 0.617 179 G C 0.819 175.808 174.900 0.148 0.000 1.493 179 G CA 0.615 45.804 45.100 0.148 0.000 0.916 179 G HN 1.897 nan 8.290 nan 0.000 0.553 180 S N -0.271 115.490 115.700 0.101 0.000 2.429 180 S HA -0.395 4.079 4.470 0.007 0.000 0.251 180 S C 2.132 176.771 174.600 0.066 0.000 1.104 180 S CA 2.871 61.109 58.200 0.063 0.000 1.130 180 S CB -0.673 62.563 63.200 0.059 0.000 1.000 180 S HN 1.935 nan 8.310 nan 0.000 0.449 181 F N 3.004 122.954 119.950 0.000 0.000 2.063 181 F HA -0.194 4.337 4.527 0.007 0.000 0.298 181 F C 2.757 178.555 175.800 -0.004 0.000 1.109 181 F CA 2.333 60.333 58.000 0.000 0.000 1.212 181 F CB -0.580 38.424 39.000 0.008 0.000 0.973 181 F HN 0.184 nan 8.300 nan 0.000 0.480 182 R N 0.609 121.224 120.500 0.193 0.000 2.127 182 R HA -0.119 4.225 4.340 0.007 0.000 0.238 182 R C 1.191 177.416 176.300 -0.125 0.000 1.134 182 R CA 1.364 57.503 56.100 0.065 0.000 0.975 182 R CB -0.252 30.145 30.300 0.162 0.000 0.865 182 R HN 0.315 nan 8.270 nan 0.000 0.447 183 R N -0.154 120.286 120.500 -0.100 0.000 3.732 183 R HA 0.105 4.449 4.340 0.007 0.000 0.258 183 R C 0.688 176.898 176.300 -0.149 0.000 1.661 183 R CA 0.436 56.465 56.100 -0.119 0.000 1.424 183 R CB 0.203 30.450 30.300 -0.088 0.000 1.308 183 R HN 0.463 nan 8.270 nan 0.000 0.634 184 G N 0.848 109.510 108.800 -0.231 0.000 2.216 184 G HA2 -0.423 3.541 3.960 0.007 0.000 0.269 184 G HA3 -0.423 3.541 3.960 0.007 0.000 0.269 184 G C 0.519 175.315 174.900 -0.172 0.000 0.981 184 G CA 0.435 45.402 45.100 -0.221 0.000 0.658 184 G HN 0.643 nan 8.290 nan 0.000 0.539 185 A N -0.247 122.495 122.820 -0.130 0.000 2.587 185 A HA 0.432 4.757 4.320 0.007 0.000 0.235 185 A C 1.220 178.774 177.584 -0.050 0.000 1.044 185 A CA 1.525 53.526 52.037 -0.061 0.000 0.754 185 A CB 0.190 19.183 19.000 -0.012 0.000 0.968 185 A HN 0.511 nan 8.150 nan 0.000 0.509 186 E N 0.549 120.733 120.200 -0.026 0.000 2.274 186 E HA 0.006 4.360 4.350 0.007 0.000 0.194 186 E C 0.712 177.325 176.600 0.023 0.000 0.996 186 E CA 1.319 57.713 56.400 -0.010 0.000 0.840 186 E CB 0.031 29.724 29.700 -0.011 0.000 0.772 186 E HN 0.862 nan 8.360 nan 0.000 0.491 187 S N -2.506 113.215 115.700 0.034 0.000 2.615 187 S HA 0.774 5.248 4.470 0.007 0.000 0.269 187 S C -0.748 173.889 174.600 0.062 0.000 1.161 187 S CA -0.622 57.609 58.200 0.052 0.000 0.817 187 S CB 1.789 65.009 63.200 0.033 0.000 1.131 187 S HN -0.067 nan 8.310 nan 0.000 0.467 188 S N -0.776 114.961 115.700 0.062 0.000 2.643 188 S HA 0.710 5.184 4.470 0.007 0.000 0.270 188 S C 0.427 175.038 174.600 0.019 0.000 1.166 188 S CA -0.473 57.760 58.200 0.056 0.000 0.815 188 S CB 1.026 64.284 63.200 0.096 0.000 1.139 188 S HN 1.368 nan 8.310 nan 0.000 0.472 189 G N 0.015 108.815 108.800 0.001 0.000 3.020 189 G HA2 0.472 4.436 3.960 0.007 0.000 0.217 189 G HA3 0.472 4.436 3.960 0.007 0.000 0.217 189 G C -0.400 174.452 174.900 -0.081 0.000 1.144 189 G CA 0.444 45.519 45.100 -0.042 0.000 0.760 189 G HN 0.851 nan 8.290 nan 0.000 0.548 190 D N -2.213 118.154 120.400 -0.056 0.000 2.926 190 D HA 0.091 4.735 4.640 0.007 0.000 0.282 190 D C -0.825 175.442 176.300 -0.055 0.000 1.201 190 D CA -0.693 53.257 54.000 -0.085 0.000 0.735 190 D CB 0.220 40.959 40.800 -0.101 0.000 1.257 190 D HN -0.051 nan 8.370 nan 0.000 0.428 191 M N 0.995 120.561 119.600 -0.058 0.000 2.063 191 M HA 0.372 4.856 4.480 0.007 0.000 0.348 191 M C -1.290 174.990 176.300 -0.032 0.000 1.180 191 M CA -0.373 54.889 55.300 -0.063 0.000 1.059 191 M CB 0.623 33.196 32.600 -0.045 0.000 1.544 191 M HN 0.447 nan 8.290 nan 0.000 0.447 192 D N 4.498 124.882 120.400 -0.027 0.000 2.392 192 D HA 0.464 5.108 4.640 0.007 0.000 0.228 192 D C -1.363 174.923 176.300 -0.024 0.000 1.074 192 D CA -0.340 53.658 54.000 -0.002 0.000 0.838 192 D CB 1.233 42.061 40.800 0.046 0.000 1.067 192 D HN 0.368 nan 8.370 nan 0.000 0.511 193 V N 3.971 123.864 119.914 -0.036 0.000 2.513 193 V HA 0.469 4.593 4.120 0.007 0.000 0.299 193 V C -0.352 175.708 176.094 -0.056 0.000 1.035 193 V CA -0.929 61.349 62.300 -0.037 0.000 0.889 193 V CB 1.457 33.258 31.823 -0.036 0.000 0.988 193 V HN 0.463 nan 8.190 nan 0.000 0.440 194 L N 4.878 126.101 121.223 -0.001 0.000 2.307 194 L HA 0.693 5.037 4.340 0.007 0.000 0.284 194 L C -0.507 176.455 176.870 0.154 0.000 1.023 194 L CA -0.068 54.814 54.840 0.071 0.000 0.810 194 L CB 1.370 43.495 42.059 0.110 0.000 1.231 194 L HN 0.556 nan 8.230 nan 0.000 0.423 195 L N 2.062 123.307 121.223 0.037 0.000 2.409 195 L HA 0.861 5.205 4.340 0.007 0.000 0.262 195 L C -0.454 176.276 176.870 -0.233 0.000 0.992 195 L CA 0.200 54.966 54.840 -0.123 0.000 0.817 195 L CB 2.518 44.504 42.059 -0.122 0.000 1.350 195 L HN 0.626 nan 8.230 nan 0.000 0.411 196 T N 1.316 115.668 114.554 -0.337 0.000 2.749 196 T HA 0.453 4.807 4.350 0.007 0.000 0.310 196 T C -2.209 172.482 174.700 -0.016 0.000 1.496 196 T CA -0.453 61.493 62.100 -0.257 0.000 1.006 196 T CB 0.886 69.365 68.868 -0.648 0.000 1.457 196 T HN 0.682 nan 8.240 nan 0.000 0.497 197 H N 1.665 120.735 119.070 -0.001 0.000 2.954 197 H HA 0.346 4.906 4.556 0.007 0.000 0.361 197 H C -2.188 173.138 175.328 -0.003 0.000 1.122 197 H CA -1.768 54.291 56.048 0.019 0.000 1.217 197 H CB 2.776 32.559 29.762 0.034 0.000 1.776 197 H HN 0.303 nan 8.280 nan 0.000 0.533 198 P HA -0.164 nan 4.420 nan 0.000 0.218 198 P C 0.982 178.415 177.300 0.222 0.000 1.146 198 P CA 1.136 64.293 63.100 0.096 0.000 0.820 198 P CB 0.469 32.186 31.700 0.028 0.000 0.778 199 N N -1.432 117.562 118.700 0.489 0.000 2.364 199 N HA -0.084 4.660 4.740 0.007 0.000 0.183 199 N C 0.058 175.682 175.510 0.189 0.000 1.022 199 N CA 0.629 53.798 53.050 0.199 0.000 0.883 199 N CB -0.385 37.940 38.487 -0.270 0.000 0.965 199 N HN 0.153 nan 8.380 nan 0.000 0.438 200 F N 0.318 120.286 119.950 0.030 0.000 2.518 200 F HA 0.502 5.022 4.527 -0.012 0.000 0.323 200 F C -0.215 175.591 175.800 0.011 0.000 1.129 200 F CA -1.042 56.959 58.000 0.002 0.000 0.920 200 F CB 1.094 40.091 39.000 -0.005 0.000 1.160 200 F HN -0.151 nan 8.300 nan 0.000 0.440 201 T N 0.560 115.055 114.554 -0.097 0.000 2.841 201 T HA 0.330 4.684 4.350 0.007 0.000 0.296 201 T C 0.685 175.213 174.700 -0.287 0.000 1.166 201 T CA -0.061 61.880 62.100 -0.266 0.000 1.007 201 T CB 1.110 69.933 68.868 -0.074 0.000 1.253 201 T HN 0.729 nan 8.240 nan 0.000 0.511 202 S N -0.482 115.068 115.700 -0.251 0.000 2.520 202 S HA -0.159 4.315 4.470 0.007 0.000 0.249 202 S C 1.350 175.917 174.600 -0.056 0.000 0.983 202 S CA 1.554 59.658 58.200 -0.160 0.000 0.958 202 S CB -0.703 62.421 63.200 -0.128 0.000 0.750 202 S HN 0.807 nan 8.310 nan 0.000 0.527 203 E N 0.972 121.158 120.200 -0.024 0.000 2.075 203 E HA 0.048 4.402 4.350 0.007 0.000 0.190 203 E C 1.992 178.633 176.600 0.068 0.000 0.969 203 E CA 0.725 57.135 56.400 0.016 0.000 0.815 203 E CB 0.003 29.711 29.700 0.013 0.000 0.776 203 E HN 0.536 nan 8.360 nan 0.000 0.457 204 S N 0.214 115.997 115.700 0.138 0.000 2.563 204 S HA -0.169 4.305 4.470 0.007 0.000 0.225 204 S C 0.529 175.257 174.600 0.214 0.000 1.146 204 S CA 1.357 59.684 58.200 0.212 0.000 1.500 204 S CB -0.296 63.174 63.200 0.451 0.000 1.099 204 S HN 0.297 nan 8.310 nan 0.000 0.393 205 S N 1.039 117.000 115.700 0.435 0.000 4.138 205 S HA -0.062 4.412 4.470 0.007 0.000 0.407 205 S C -0.470 174.177 174.600 0.078 0.000 0.919 205 S CA 0.664 59.057 58.200 0.321 0.000 1.144 205 S CB -1.383 61.919 63.200 0.170 0.000 0.811 205 S HN 0.710 nan 8.310 nan 0.000 0.533 206 K N -0.297 120.036 120.400 -0.111 0.000 3.020 206 K HA 0.122 4.447 4.320 0.007 0.000 0.183 206 K C -0.768 175.669 176.600 -0.272 0.000 1.486 206 K CA -0.518 55.678 56.287 -0.152 0.000 0.686 206 K CB -0.620 31.840 32.500 -0.067 0.000 1.220 206 K HN 0.369 nan 8.250 nan 0.000 0.440 207 Q N 0.874 120.395 119.800 -0.464 0.000 2.366 207 Q HA 0.182 4.526 4.340 0.007 0.000 0.356 207 Q C -2.134 173.692 176.000 -0.290 0.000 0.866 207 Q CA -1.695 53.877 55.803 -0.385 0.000 1.109 207 Q CB 1.262 29.705 28.738 -0.492 0.000 1.361 207 Q HN 0.112 nan 8.270 nan 0.000 0.404 208 P HA -0.257 nan 4.420 nan 0.000 0.218 208 P C 0.942 178.205 177.300 -0.061 0.000 1.147 208 P CA 1.261 64.270 63.100 -0.151 0.000 0.827 208 P CB 0.276 32.043 31.700 0.112 0.000 0.778 209 K N -0.469 119.963 120.400 0.054 0.000 2.152 209 K HA -0.055 4.269 4.320 0.007 0.000 0.206 209 K C 2.195 178.812 176.600 0.028 0.000 1.048 209 K CA 0.835 57.179 56.287 0.096 0.000 0.933 209 K CB -0.958 31.558 32.500 0.027 0.000 0.721 209 K HN 0.314 nan 8.250 nan 0.000 0.447 210 L N 0.340 121.529 121.223 -0.057 0.000 2.191 210 L HA -0.169 4.175 4.340 0.007 0.000 0.212 210 L C 2.297 179.189 176.870 0.037 0.000 1.103 210 L CA 0.516 55.365 54.840 0.015 0.000 0.769 210 L CB -0.198 41.827 42.059 -0.056 0.000 0.908 210 L HN 0.092 nan 8.230 nan 0.000 0.438 211 L N -1.608 119.534 121.223 -0.136 0.000 2.221 211 L HA -0.052 4.292 4.340 0.007 0.000 0.202 211 L C 2.301 179.103 176.870 -0.114 0.000 1.074 211 L CA 1.431 56.168 54.840 -0.171 0.000 0.795 211 L CB -0.382 41.481 42.059 -0.327 0.000 0.960 211 L HN 0.148 nan 8.230 nan 0.000 0.458 212 H N -0.736 118.350 119.070 0.027 0.000 2.352 212 H HA -0.160 4.399 4.556 0.006 0.000 0.299 212 H C 2.244 177.579 175.328 0.013 0.000 1.097 212 H CA 1.748 57.813 56.048 0.028 0.000 1.311 212 H CB -0.036 29.743 29.762 0.028 0.000 1.377 212 H HN 0.249 nan 8.280 nan 0.000 0.504 213 R N 0.858 121.442 120.500 0.140 0.000 2.105 213 R HA -0.126 4.219 4.340 0.007 0.000 0.239 213 R C 1.933 178.269 176.300 0.060 0.000 1.135 213 R CA 1.237 57.400 56.100 0.104 0.000 0.967 213 R CB -0.131 30.245 30.300 0.126 0.000 0.861 213 R HN 0.164 nan 8.270 nan 0.000 0.442 214 V N 0.219 120.142 119.914 0.015 0.000 2.490 214 V HA -0.190 3.934 4.120 0.007 0.000 0.250 214 V C 2.181 178.212 176.094 -0.105 0.000 1.061 214 V CA 1.511 63.758 62.300 -0.088 0.000 1.064 214 V CB -0.034 31.636 31.823 -0.255 0.000 0.670 214 V HN 0.212 nan 8.190 nan 0.000 0.461 215 V N -0.468 119.388 119.914 -0.096 0.000 2.649 215 V HA -0.109 4.015 4.120 0.007 0.000 0.248 215 V C 2.239 178.271 176.094 -0.103 0.000 1.054 215 V CA 1.253 63.437 62.300 -0.193 0.000 1.073 215 V CB -0.621 31.107 31.823 -0.158 0.000 0.699 215 V HN 0.539 nan 8.190 nan 0.000 0.463 216 E N 0.460 120.650 120.200 -0.018 0.000 2.015 216 E HA -0.289 4.065 4.350 0.007 0.000 0.191 216 E C 2.264 178.863 176.600 -0.002 0.000 0.991 216 E CA 1.422 57.825 56.400 0.006 0.000 0.802 216 E CB -0.260 29.458 29.700 0.030 0.000 0.759 216 E HN 0.457 nan 8.360 nan 0.000 0.447 217 Q N 1.119 120.918 119.800 -0.001 0.000 2.173 217 Q HA -0.193 4.151 4.340 0.007 0.000 0.208 217 Q C 1.935 177.935 176.000 -0.000 0.000 0.989 217 Q CA 1.512 57.316 55.803 0.001 0.000 0.872 217 Q CB -0.300 28.439 28.738 0.002 0.000 0.909 217 Q HN 0.308 nan 8.270 nan 0.000 0.420 218 L N -0.283 120.931 121.223 -0.016 0.000 2.156 218 L HA -0.156 4.188 4.340 0.007 0.000 0.208 218 L C 2.345 179.239 176.870 0.040 0.000 1.095 218 L CA 1.331 56.185 54.840 0.024 0.000 0.770 218 L CB -0.393 41.686 42.059 0.033 0.000 0.914 218 L HN 0.313 nan 8.230 nan 0.000 0.439 219 Q N -1.057 118.745 119.800 0.005 0.000 2.354 219 Q HA -0.093 4.251 4.340 0.007 0.000 0.203 219 Q C 2.218 178.237 176.000 0.033 0.000 0.933 219 Q CA 0.446 56.261 55.803 0.021 0.000 0.901 219 Q CB -0.085 28.668 28.738 0.024 0.000 1.007 219 Q HN 0.187 nan 8.270 nan 0.000 0.495 220 K N 1.420 121.835 120.400 0.026 0.000 2.097 220 K HA -0.079 4.245 4.320 0.007 0.000 0.206 220 K C 2.144 178.763 176.600 0.032 0.000 1.049 220 K CA 1.318 57.620 56.287 0.025 0.000 0.933 220 K CB -0.684 31.827 32.500 0.019 0.000 0.717 220 K HN 0.407 nan 8.250 nan 0.000 0.442 221 V N -2.225 117.713 119.914 0.040 0.000 3.306 221 V HA 0.285 4.409 4.120 0.007 0.000 0.264 221 V C 1.027 177.166 176.094 0.075 0.000 1.149 221 V CA 1.214 63.544 62.300 0.051 0.000 1.143 221 V CB -1.021 30.822 31.823 0.032 0.000 0.767 221 V HN 0.566 nan 8.190 nan 0.000 0.476 222 R N -2.943 117.603 120.500 0.077 0.000 3.804 222 R HA -0.233 4.111 4.340 0.007 0.000 0.459 222 R C 0.834 177.193 176.300 0.099 0.000 1.009 222 R CA 1.135 57.280 56.100 0.076 0.000 1.210 222 R CB -2.629 27.710 30.300 0.064 0.000 1.860 222 R HN 0.581 nan 8.270 nan 0.000 0.526 223 F N 1.279 121.213 119.950 -0.028 0.000 2.074 223 F HA 0.215 4.745 4.527 0.006 0.000 0.290 223 F C 1.306 177.089 175.800 -0.029 0.000 1.118 223 F CA 1.079 59.049 58.000 -0.049 0.000 1.199 223 F CB 0.184 39.136 39.000 -0.080 0.000 1.012 223 F HN -0.036 nan 8.300 nan 0.000 0.472 224 I N 0.664 121.131 120.570 -0.171 0.000 2.823 224 I HA 0.077 4.251 4.170 0.007 0.000 0.290 224 I C 1.175 177.236 176.117 -0.093 0.000 1.091 224 I CA 0.850 61.989 61.300 -0.268 0.000 1.365 224 I CB 1.248 39.116 38.000 -0.220 0.000 1.427 224 I HN 0.330 nan 8.210 nan 0.000 0.583 225 T N -1.710 112.837 114.554 -0.011 0.000 3.186 225 T HA 0.315 4.669 4.350 0.007 0.000 0.292 225 T C -0.419 174.354 174.700 0.123 0.000 0.915 225 T CA -0.314 61.830 62.100 0.072 0.000 0.902 225 T CB 0.204 69.148 68.868 0.127 0.000 1.192 225 T HN 0.590 nan 8.240 nan 0.000 0.563 226 D N 0.048 120.549 120.400 0.168 0.000 2.694 226 D HA 0.535 5.179 4.640 0.007 0.000 0.260 226 D C -1.286 175.194 176.300 0.300 0.000 1.250 226 D CA -0.403 53.730 54.000 0.221 0.000 0.763 226 D CB 1.440 42.368 40.800 0.215 0.000 1.311 226 D HN 0.030 nan 8.370 nan 0.000 0.420 227 T N 0.477 115.199 114.554 0.280 0.000 2.932 227 T HA 0.486 4.840 4.350 0.007 0.000 0.289 227 T C 0.826 175.599 174.700 0.122 0.000 1.039 227 T CA -0.569 61.639 62.100 0.181 0.000 1.024 227 T CB 1.340 70.298 68.868 0.149 0.000 1.090 227 T HN 0.235 nan 8.240 nan 0.000 0.496 228 L N 0.854 122.069 121.223 -0.012 0.000 2.349 228 L HA 0.316 4.660 4.340 0.007 0.000 0.200 228 L C 1.005 177.939 176.870 0.107 0.000 1.064 228 L CA 0.152 55.106 54.840 0.189 0.000 0.821 228 L CB 0.310 42.597 42.059 0.381 0.000 1.027 228 L HN 0.776 nan 8.230 nan 0.000 0.476 229 S N -0.889 114.734 115.700 -0.130 0.000 2.615 229 S HA 0.505 4.979 4.470 0.007 0.000 0.269 229 S C -1.047 173.414 174.600 -0.232 0.000 1.161 229 S CA -0.809 57.291 58.200 -0.165 0.000 0.817 229 S CB 2.530 65.576 63.200 -0.257 0.000 1.131 229 S HN 0.091 nan 8.310 nan 0.000 0.467 230 K N 0.620 120.943 120.400 -0.128 0.000 2.670 230 K HA 0.476 4.800 4.320 0.007 0.000 0.274 230 K C 0.012 176.640 176.600 0.047 0.000 1.068 230 K CA -0.319 55.927 56.287 -0.069 0.000 0.967 230 K CB 0.926 33.421 32.500 -0.009 0.000 1.297 230 K HN 1.033 nan 8.250 nan 0.000 0.477 231 G N 1.793 110.626 108.800 0.054 0.000 2.525 231 G HA2 0.135 4.099 3.960 0.007 0.000 0.287 231 G HA3 0.135 4.099 3.960 0.007 0.000 0.287 231 G C 0.324 175.297 174.900 0.123 0.000 1.350 231 G CA -0.445 44.697 45.100 0.071 0.000 1.039 231 G HN 0.764 nan 8.290 nan 0.000 0.513 232 E N -2.342 117.898 120.200 0.066 0.000 2.489 232 E HA 0.045 4.399 4.350 0.007 0.000 0.193 232 E C 1.122 177.666 176.600 -0.093 0.000 1.057 232 E CA 1.046 57.464 56.400 0.030 0.000 0.866 232 E CB 0.143 29.860 29.700 0.028 0.000 0.916 232 E HN 0.462 nan 8.360 nan 0.000 0.500 233 T N -2.177 112.349 114.554 -0.046 0.000 3.328 233 T HA 0.145 4.499 4.350 0.007 0.000 0.297 233 T C 0.129 174.832 174.700 0.006 0.000 0.882 233 T CA -0.590 61.497 62.100 -0.022 0.000 0.906 233 T CB 0.176 69.075 68.868 0.052 0.000 1.210 233 T HN 0.027 nan 8.240 nan 0.000 0.631 234 K N 0.940 121.349 120.400 0.014 0.000 2.764 234 K HA 0.447 4.772 4.320 0.007 0.000 0.239 234 K C -1.486 175.140 176.600 0.043 0.000 1.048 234 K CA -0.854 55.452 56.287 0.030 0.000 1.057 234 K CB 0.866 33.374 32.500 0.013 0.000 1.251 234 K HN 0.183 nan 8.250 nan 0.000 0.524 235 F N 4.229 124.174 119.950 -0.009 0.000 2.471 235 F HA 0.328 4.858 4.527 0.005 0.000 0.353 235 F C -0.416 175.399 175.800 0.026 0.000 1.113 235 F CA 0.304 58.319 58.000 0.025 0.000 1.262 235 F CB 0.637 39.651 39.000 0.023 0.000 1.146 235 F HN 0.393 nan 8.300 nan 0.000 0.578 236 M N 6.422 125.499 119.600 -0.871 0.000 2.067 236 M HA 0.418 4.902 4.480 0.007 0.000 0.286 236 M C -0.090 175.925 176.300 -0.475 0.000 0.922 236 M CA -0.270 54.794 55.300 -0.392 0.000 0.937 236 M CB 1.474 33.968 32.600 -0.178 0.000 1.550 236 M HN 0.861 nan 8.290 nan 0.000 0.433 237 G N 1.805 110.626 108.800 0.035 0.000 3.255 237 G HA2 0.710 4.674 3.960 0.007 0.000 0.161 237 G HA3 0.710 4.674 3.960 0.007 0.000 0.161 237 G C -1.430 173.625 174.900 0.259 0.000 1.173 237 G CA -0.332 44.892 45.100 0.207 0.000 1.106 237 G HN 0.390 nan 8.290 nan 0.000 0.650 238 V N 0.970 121.029 119.914 0.242 0.000 2.663 238 V HA 0.315 4.439 4.120 0.007 0.000 0.286 238 V C 0.207 176.254 176.094 -0.078 0.000 1.085 238 V CA -1.120 61.233 62.300 0.089 0.000 0.916 238 V CB 0.427 32.300 31.823 0.083 0.000 1.039 238 V HN 1.153 nan 8.190 nan 0.000 0.453 239 C N 2.519 121.646 119.300 -0.289 0.000 2.517 239 C HA 0.929 5.393 4.460 0.007 0.000 0.357 239 C C -0.054 174.652 174.990 -0.474 0.000 1.485 239 C CA -0.521 58.045 59.018 -0.753 0.000 2.148 239 C CB 1.164 27.776 27.740 -1.880 0.000 2.019 239 C HN 0.984 nan 8.230 nan 0.000 0.576 240 Q N -0.226 119.247 119.800 -0.545 0.000 2.429 240 Q HA 0.427 4.771 4.340 0.007 0.000 0.247 240 Q C -1.607 174.326 176.000 -0.112 0.000 0.915 240 Q CA -0.327 55.312 55.803 -0.274 0.000 0.971 240 Q CB 1.096 29.655 28.738 -0.299 0.000 1.468 240 Q HN 0.838 nan 8.270 nan 0.000 0.439 241 L N 4.508 125.605 121.223 -0.210 0.000 2.483 241 L HA 0.289 4.633 4.340 0.007 0.000 0.276 241 L C -1.876 174.866 176.870 -0.214 0.000 1.213 241 L CA -1.485 53.176 54.840 -0.299 0.000 0.843 241 L CB 0.138 41.760 42.059 -0.727 0.000 1.107 241 L HN 0.490 nan 8.230 nan 0.000 0.487 242 P HA 0.147 nan 4.420 nan 0.000 0.271 242 P C -0.338 176.964 177.300 0.003 0.000 1.233 242 P CA -0.007 63.074 63.100 -0.031 0.000 0.764 242 P CB 0.695 32.386 31.700 -0.015 0.000 0.825 243 S N 2.175 117.913 115.700 0.062 0.000 2.624 243 S HA 0.497 4.971 4.470 0.007 0.000 0.263 243 S C 1.283 175.934 174.600 0.085 0.000 1.287 243 S CA 0.196 58.471 58.200 0.126 0.000 0.990 243 S CB 0.096 63.374 63.200 0.131 0.000 0.950 243 S HN 0.393 nan 8.310 nan 0.000 0.561 244 E N -0.474 119.780 120.200 0.090 0.000 2.372 244 E HA 0.299 4.653 4.350 0.007 0.000 0.201 244 E C 1.010 177.640 176.600 0.051 0.000 0.938 244 E CA 0.738 57.175 56.400 0.061 0.000 0.944 244 E CB -1.509 28.226 29.700 0.059 0.000 0.937 244 E HN 1.135 nan 8.360 nan 0.000 0.495 250 Y N 0.378 120.655 120.300 -0.039 0.000 2.260 250 Y HA 0.432 4.986 4.550 0.007 0.000 0.339 250 Y C -1.764 174.081 175.900 -0.092 0.000 1.317 250 Y CA -1.682 56.385 58.100 -0.056 0.000 1.514 250 Y CB -0.084 38.336 38.460 -0.067 0.000 1.382 250 Y HN 0.424 nan 8.280 nan 0.000 0.581 251 P HA 0.224 nan 4.420 nan 0.000 0.281 251 P C -1.237 176.021 177.300 -0.069 0.000 1.264 251 P CA -0.501 62.633 63.100 0.057 0.000 0.824 251 P CB 0.635 32.391 31.700 0.094 0.000 1.092 252 H N 0.179 119.278 119.070 0.048 0.000 2.629 252 H HA 0.464 5.024 4.556 0.007 0.000 0.357 252 H C 0.093 175.437 175.328 0.026 0.000 1.121 252 H CA 0.609 56.585 56.048 -0.121 0.000 1.406 252 H CB 0.556 29.851 29.762 -0.779 0.000 1.456 252 H HN 0.071 nan 8.280 nan 0.000 0.579 253 R N 1.714 122.230 120.500 0.026 0.000 2.502 253 R HA 0.272 4.617 4.340 0.007 0.000 0.298 253 R C -0.798 175.371 176.300 -0.218 0.000 1.018 253 R CA -0.886 55.136 56.100 -0.130 0.000 0.899 253 R CB 0.918 31.149 30.300 -0.114 0.000 1.181 253 R HN 0.546 nan 8.270 nan 0.000 0.444 254 R N 2.598 122.805 120.500 -0.489 0.000 2.583 254 R HA 0.125 4.469 4.340 0.007 0.000 0.274 254 R C 0.103 176.330 176.300 -0.122 0.000 0.998 254 R CA 0.396 56.316 56.100 -0.301 0.000 1.081 254 R CB 0.226 30.286 30.300 -0.400 0.000 0.940 254 R HN 0.693 nan 8.270 nan 0.000 0.413 255 I N 1.288 121.854 120.570 -0.007 0.000 2.769 255 I HA 0.317 4.491 4.170 0.007 0.000 0.298 255 I C -1.523 174.672 176.117 0.129 0.000 1.128 255 I CA -0.700 60.628 61.300 0.047 0.000 1.031 255 I CB 2.646 40.675 38.000 0.049 0.000 1.235 255 I HN 0.410 nan 8.210 nan 0.000 0.423 256 D N 7.380 127.840 120.400 0.100 0.000 2.896 256 D HA 0.551 5.195 4.640 0.007 0.000 0.241 256 D C -0.849 175.506 176.300 0.090 0.000 1.188 256 D CA -0.015 54.059 54.000 0.123 0.000 0.879 256 D CB 2.487 43.320 40.800 0.056 0.000 1.553 256 D HN 0.360 nan 8.370 nan 0.000 0.515 257 I N 1.529 122.187 120.570 0.146 0.000 2.525 257 I HA 0.566 4.740 4.170 0.007 0.000 0.301 257 I C -0.129 176.006 176.117 0.029 0.000 0.992 257 I CA -0.877 60.461 61.300 0.062 0.000 1.162 257 I CB 1.628 39.658 38.000 0.050 0.000 1.332 257 I HN 0.047 nan 8.210 nan 0.000 0.458 258 R N 4.604 125.086 120.500 -0.031 0.000 2.533 258 R HA 0.507 4.851 4.340 0.007 0.000 0.288 258 R C -1.491 174.804 176.300 -0.009 0.000 1.039 258 R CA -0.738 55.337 56.100 -0.042 0.000 0.909 258 R CB 2.396 32.606 30.300 -0.149 0.000 1.195 258 R HN 0.425 nan 8.270 nan 0.000 0.438 259 L N 4.377 125.625 121.223 0.042 0.000 2.265 259 L HA 0.476 4.820 4.340 0.007 0.000 0.288 259 L C -0.888 176.093 176.870 0.184 0.000 1.058 259 L CA -0.251 54.661 54.840 0.120 0.000 0.809 259 L CB 0.764 42.906 42.059 0.138 0.000 1.179 259 L HN 0.518 nan 8.230 nan 0.000 0.429 260 I N 6.474 127.111 120.570 0.112 0.000 2.545 260 I HA 0.436 4.610 4.170 0.007 0.000 0.292 260 I C -2.252 173.756 176.117 -0.182 0.000 1.040 260 I CA -2.363 58.953 61.300 0.027 0.000 1.068 260 I CB 1.899 39.960 38.000 0.102 0.000 1.251 260 I HN 0.373 nan 8.210 nan 0.000 0.424 261 P HA 0.085 nan 4.420 nan 0.000 0.269 261 P C 0.464 177.595 177.300 -0.282 0.000 1.209 261 P CA -0.168 62.551 63.100 -0.636 0.000 0.776 261 P CB 0.970 32.313 31.700 -0.594 0.000 0.876 262 K N 2.460 122.711 120.400 -0.249 0.000 2.283 262 K HA -0.153 4.171 4.320 0.007 0.000 0.202 262 K C 1.151 177.727 176.600 -0.040 0.000 1.048 262 K CA 1.438 57.642 56.287 -0.138 0.000 0.948 262 K CB -0.163 32.279 32.500 -0.097 0.000 0.742 262 K HN 0.418 nan 8.250 nan 0.000 0.458 263 D N 0.007 120.369 120.400 -0.063 0.000 2.277 263 D HA -0.162 4.482 4.640 0.007 0.000 0.208 263 D C 0.916 177.234 176.300 0.030 0.000 0.962 263 D CA 0.995 54.992 54.000 -0.005 0.000 0.865 263 D CB -0.070 40.718 40.800 -0.020 0.000 0.939 263 D HN 0.380 nan 8.370 nan 0.000 0.510 264 Q N -1.258 118.554 119.800 0.019 0.000 2.198 264 Q HA 0.061 4.405 4.340 0.007 0.000 0.209 264 Q C 0.673 176.741 176.000 0.112 0.000 0.848 264 Q CA -0.416 55.432 55.803 0.076 0.000 0.974 264 Q CB 0.245 29.043 28.738 0.101 0.000 1.115 264 Q HN 0.184 nan 8.270 nan 0.000 0.494 265 Y N 0.215 120.444 120.300 -0.118 0.000 2.200 265 Y HA -0.234 4.320 4.550 0.007 0.000 0.290 265 Y C 1.285 177.044 175.900 -0.235 0.000 1.137 265 Y CA 1.106 59.066 58.100 -0.234 0.000 1.163 265 Y CB -0.105 38.066 38.460 -0.481 0.000 0.988 265 Y HN 0.081 nan 8.280 nan 0.000 0.518 266 Y N -1.240 119.116 120.300 0.094 0.000 2.070 266 Y HA -0.287 4.267 4.550 0.008 0.000 0.280 266 Y C 2.999 178.899 175.900 0.001 0.000 1.148 266 Y CA 1.802 59.891 58.100 -0.019 0.000 1.125 266 Y CB -1.375 37.105 38.460 0.033 0.000 0.975 266 Y HN 0.110 nan 8.280 nan 0.000 0.492 267 C N -0.188 119.203 119.300 0.153 0.000 2.413 267 C HA -0.180 4.284 4.460 0.007 0.000 0.276 267 C C 3.027 178.080 174.990 0.105 0.000 1.248 267 C CA 1.227 60.305 59.018 0.099 0.000 1.742 267 C CB -1.647 26.121 27.740 0.048 0.000 2.017 267 C HN 0.791 nan 8.230 nan 0.000 0.481 268 G N -0.127 108.732 108.800 0.098 0.000 2.433 268 G HA2 -0.180 3.784 3.960 0.007 0.000 0.216 268 G HA3 -0.180 3.784 3.960 0.007 0.000 0.216 268 G C 1.745 176.802 174.900 0.263 0.000 1.186 268 G CA 1.120 46.334 45.100 0.189 0.000 0.779 268 G HN 0.376 nan 8.290 nan 0.000 0.543 269 V N 0.566 120.478 119.914 -0.004 0.000 2.332 269 V HA -0.161 3.963 4.120 0.007 0.000 0.248 269 V C 2.756 178.937 176.094 0.145 0.000 1.055 269 V CA 1.910 64.202 62.300 -0.013 0.000 1.038 269 V CB -0.293 31.393 31.823 -0.228 0.000 0.651 269 V HN 0.393 nan 8.190 nan 0.000 0.450 270 L N -0.730 120.591 121.223 0.164 0.000 1.955 270 L HA -0.228 4.116 4.340 0.007 0.000 0.213 270 L C 2.273 179.213 176.870 0.118 0.000 1.072 270 L CA 2.540 57.478 54.840 0.163 0.000 0.755 270 L CB -0.944 41.227 42.059 0.187 0.000 0.888 270 L HN 0.449 nan 8.230 nan 0.000 0.432 271 Y N -0.016 120.277 120.300 -0.011 0.000 1.997 271 Y HA -0.389 4.167 4.550 0.010 0.000 0.265 271 Y C 2.174 177.921 175.900 -0.254 0.000 1.193 271 Y CA 2.472 60.468 58.100 -0.174 0.000 1.106 271 Y CB -0.882 37.383 38.460 -0.326 0.000 0.940 271 Y HN 0.264 nan 8.280 nan 0.000 0.494 272 F N -0.721 119.364 119.950 0.225 0.000 2.494 272 F HA -0.154 4.376 4.527 0.005 0.000 0.298 272 F C 2.286 178.104 175.800 0.030 0.000 1.106 272 F CA 1.484 59.563 58.000 0.133 0.000 1.452 272 F CB -0.664 38.418 39.000 0.136 0.000 1.085 272 F HN 0.037 nan 8.300 nan 0.000 0.569 273 T N -1.047 113.570 114.554 0.104 0.000 2.852 273 T HA 0.315 4.669 4.350 0.007 0.000 0.256 273 T C 1.500 176.178 174.700 -0.035 0.000 1.038 273 T CA 1.037 63.165 62.100 0.048 0.000 1.141 273 T CB -0.655 68.233 68.868 0.033 0.000 0.869 273 T HN 0.481 nan 8.240 nan 0.000 0.439 274 G N 1.310 110.048 108.800 -0.103 0.000 2.512 274 G HA2 -0.224 3.740 3.960 0.007 0.000 0.240 274 G HA3 -0.224 3.740 3.960 0.007 0.000 0.240 274 G C 0.335 175.203 174.900 -0.053 0.000 1.246 274 G CA -0.058 44.973 45.100 -0.115 0.000 0.919 274 G HN 1.015 nan 8.290 nan 0.000 0.577 275 S N -0.231 115.480 115.700 0.018 0.000 2.640 275 S HA 0.413 4.887 4.470 0.007 0.000 0.262 275 S C 1.194 175.792 174.600 -0.003 0.000 1.232 275 S CA 0.850 59.051 58.200 0.003 0.000 0.988 275 S CB 0.799 64.017 63.200 0.030 0.000 1.034 275 S HN 0.661 nan 8.310 nan 0.000 0.569 276 D N 0.941 121.318 120.400 -0.038 0.000 2.137 276 D HA -0.155 4.489 4.640 0.007 0.000 0.189 276 D C 2.098 178.385 176.300 -0.023 0.000 0.998 276 D CA 1.992 55.955 54.000 -0.063 0.000 0.839 276 D CB -0.392 40.380 40.800 -0.047 0.000 0.962 276 D HN 0.667 nan 8.370 nan 0.000 0.446 277 I N -0.551 120.027 120.570 0.014 0.000 2.361 277 I HA -0.200 3.974 4.170 0.007 0.000 0.251 277 I C 2.319 178.455 176.117 0.033 0.000 1.133 277 I CA 1.148 62.457 61.300 0.015 0.000 1.413 277 I CB -1.607 36.406 38.000 0.020 0.000 1.073 277 I HN -0.115 nan 8.210 nan 0.000 0.424 278 F N 3.084 123.025 119.950 -0.015 0.000 2.102 278 F HA -0.203 4.328 4.527 0.006 0.000 0.298 278 F C 2.187 177.986 175.800 -0.002 0.000 1.105 278 F CA 2.252 60.267 58.000 0.025 0.000 1.239 278 F CB -0.731 38.295 39.000 0.043 0.000 0.991 278 F HN 0.157 nan 8.300 nan 0.000 0.474 279 N N 0.012 118.811 118.700 0.165 0.000 2.104 279 N HA -0.214 4.530 4.740 0.007 0.000 0.190 279 N C 2.054 177.516 175.510 -0.080 0.000 1.024 279 N CA 2.010 55.071 53.050 0.017 0.000 0.853 279 N CB -0.398 38.001 38.487 -0.146 0.000 1.008 279 N HN 0.373 nan 8.380 nan 0.000 0.424 280 K N 1.300 121.657 120.400 -0.072 0.000 2.032 280 K HA -0.145 4.179 4.320 0.007 0.000 0.209 280 K C 1.635 178.179 176.600 -0.093 0.000 1.048 280 K CA 1.997 58.244 56.287 -0.067 0.000 0.927 280 K CB -1.349 31.126 32.500 -0.042 0.000 0.712 280 K HN 0.424 nan 8.250 nan 0.000 0.441 281 N N -0.683 117.933 118.700 -0.141 0.000 2.216 281 N HA -0.023 4.721 4.740 0.007 0.000 0.183 281 N C 2.048 177.439 175.510 -0.198 0.000 1.017 281 N CA 1.296 54.264 53.050 -0.137 0.000 0.861 281 N CB -0.123 38.284 38.487 -0.133 0.000 0.986 281 N HN 0.500 nan 8.380 nan 0.000 0.428 282 M N 1.374 120.722 119.600 -0.421 0.000 2.059 282 M HA -0.121 4.363 4.480 0.007 0.000 0.259 282 M C 1.869 177.955 176.300 -0.355 0.000 1.072 282 M CA 1.522 56.509 55.300 -0.522 0.000 1.117 282 M CB 0.107 32.405 32.600 -0.503 0.000 1.320 282 M HN -0.008 nan 8.290 nan 0.000 0.408 283 R N 0.701 121.071 120.500 -0.217 0.000 2.105 283 R HA -0.128 4.216 4.340 0.007 0.000 0.239 283 R C 2.288 178.517 176.300 -0.120 0.000 1.135 283 R CA 1.598 57.610 56.100 -0.146 0.000 0.967 283 R CB -1.593 28.657 30.300 -0.083 0.000 0.861 283 R HN 0.604 nan 8.270 nan 0.000 0.442 284 A N 1.224 123.989 122.820 -0.091 0.000 1.859 284 A HA -0.287 4.037 4.320 0.007 0.000 0.217 284 A C 2.178 179.759 177.584 -0.005 0.000 1.198 284 A CA 2.162 54.179 52.037 -0.034 0.000 0.629 284 A CB -0.917 18.079 19.000 -0.006 0.000 0.830 284 A HN 0.541 nan 8.150 nan 0.000 0.446 285 H N -0.217 118.797 119.070 -0.093 0.000 2.293 285 H HA 0.082 4.642 4.556 0.007 0.000 0.300 285 H C 2.149 177.417 175.328 -0.100 0.000 1.082 285 H CA 2.199 58.215 56.048 -0.053 0.000 1.308 285 H CB -0.599 29.171 29.762 0.014 0.000 1.375 285 H HN 0.369 nan 8.280 nan 0.000 0.495 286 A N 1.018 123.563 122.820 -0.459 0.000 1.958 286 A HA -0.205 4.119 4.320 0.007 0.000 0.221 286 A C 2.412 179.881 177.584 -0.192 0.000 1.178 286 A CA 1.903 53.729 52.037 -0.352 0.000 0.642 286 A CB -1.129 17.743 19.000 -0.213 0.000 0.816 286 A HN 0.523 nan 8.150 nan 0.000 0.453 287 L N -0.595 120.539 121.223 -0.148 0.000 2.191 287 L HA -0.100 4.244 4.340 0.007 0.000 0.212 287 L C 1.912 178.707 176.870 -0.125 0.000 1.103 287 L CA 2.400 57.181 54.840 -0.098 0.000 0.769 287 L CB -0.765 41.255 42.059 -0.064 0.000 0.908 287 L HN 0.376 nan 8.230 nan 0.000 0.438 288 E N -0.122 119.982 120.200 -0.161 0.000 2.076 288 E HA -0.075 4.279 4.350 0.007 0.000 0.190 288 E C 1.894 178.388 176.600 -0.176 0.000 0.979 288 E CA 0.960 57.285 56.400 -0.125 0.000 0.807 288 E CB -0.134 29.544 29.700 -0.036 0.000 0.761 288 E HN 0.386 nan 8.360 nan 0.000 0.454 289 K N -0.386 119.834 120.400 -0.299 0.000 2.589 289 K HA 0.079 4.403 4.320 0.007 0.000 0.192 289 K C 0.360 176.726 176.600 -0.390 0.000 1.029 289 K CA 0.569 56.695 56.287 -0.269 0.000 1.031 289 K CB 0.114 32.467 32.500 -0.245 0.000 0.821 289 K HN 0.261 nan 8.250 nan 0.000 0.502 290 G N 1.301 109.882 108.800 -0.365 0.000 2.204 290 G HA2 -0.235 3.729 3.960 0.007 0.000 0.244 290 G HA3 -0.235 3.729 3.960 0.007 0.000 0.244 290 G C -0.460 174.059 174.900 -0.635 0.000 1.062 290 G CA -0.359 44.471 45.100 -0.450 0.000 0.798 290 G HN 0.168 nan 8.290 nan 0.000 0.496 291 F N -0.992 118.892 119.950 -0.110 0.000 2.613 291 F HA 0.772 5.303 4.527 0.007 0.000 0.310 291 F C 0.214 175.943 175.800 -0.118 0.000 1.085 291 F CA -0.695 57.239 58.000 -0.109 0.000 0.945 291 F CB 2.265 41.190 39.000 -0.125 0.000 1.298 291 F HN 0.102 nan 8.300 nan 0.000 0.455 292 T N 3.557 118.205 114.554 0.157 0.000 2.829 292 T HA 0.851 5.205 4.350 0.007 0.000 0.280 292 T C -0.909 173.785 174.700 -0.011 0.000 0.999 292 T CA -0.299 61.824 62.100 0.039 0.000 0.983 292 T CB 0.443 69.325 68.868 0.024 0.000 0.968 292 T HN 0.458 nan 8.240 nan 0.000 0.446 293 I N 4.984 125.531 120.570 -0.037 0.000 2.828 293 I HA 0.553 4.728 4.170 0.007 0.000 0.302 293 I C -0.230 175.867 176.117 -0.033 0.000 1.101 293 I CA -1.052 60.212 61.300 -0.059 0.000 1.031 293 I CB 2.390 40.329 38.000 -0.101 0.000 1.231 293 I HN 0.792 nan 8.210 nan 0.000 0.427 294 N N 2.968 121.646 118.700 -0.037 0.000 3.039 294 N HA 0.175 4.919 4.740 0.007 0.000 0.257 294 N C -0.236 175.185 175.510 -0.147 0.000 1.497 294 N CA -0.681 52.322 53.050 -0.079 0.000 0.861 294 N CB 1.222 39.661 38.487 -0.079 0.000 1.479 294 N HN 0.510 nan 8.380 nan 0.000 0.547 295 E N 0.044 119.993 120.200 -0.419 0.000 2.409 295 E HA -0.149 4.205 4.350 0.007 0.000 0.198 295 E C 0.350 176.727 176.600 -0.372 0.000 1.024 295 E CA 1.368 57.490 56.400 -0.463 0.000 0.861 295 E CB -0.449 28.740 29.700 -0.851 0.000 0.788 295 E HN 0.643 nan 8.360 nan 0.000 0.521 296 Y N 1.755 122.028 120.300 -0.045 0.000 2.314 296 Y HA 0.125 4.685 4.550 0.017 0.000 0.294 296 Y C 1.779 177.662 175.900 -0.029 0.000 1.139 296 Y CA 0.927 59.010 58.100 -0.029 0.000 1.162 296 Y CB -0.187 38.248 38.460 -0.042 0.000 1.121 296 Y HN 0.114 nan 8.280 nan 0.000 0.529 297 T N -2.069 112.549 114.554 0.106 0.000 2.654 297 T HA 0.570 4.925 4.350 0.007 0.000 0.289 297 T C -1.291 173.369 174.700 -0.066 0.000 1.062 297 T CA -0.789 61.319 62.100 0.013 0.000 1.041 297 T CB 1.626 70.504 68.868 0.017 0.000 1.417 297 T HN 0.036 nan 8.240 nan 0.000 0.510 298 I N 0.449 120.928 120.570 -0.152 0.000 2.497 298 I HA 0.611 4.785 4.170 0.007 0.000 0.284 298 I C -1.192 174.757 176.117 -0.280 0.000 1.060 298 I CA -0.737 60.400 61.300 -0.272 0.000 1.071 298 I CB 1.003 38.736 38.000 -0.444 0.000 1.216 298 I HN 0.618 nan 8.210 nan 0.000 0.442 299 R N 7.065 127.481 120.500 -0.140 0.000 2.750 299 R HA 0.619 4.963 4.340 0.007 0.000 0.281 299 R C -2.756 173.652 176.300 0.180 0.000 0.972 299 R CA -1.889 54.191 56.100 -0.033 0.000 0.912 299 R CB 1.673 31.973 30.300 -0.000 0.000 1.187 299 R HN 0.299 nan 8.270 nan 0.000 0.464 300 P HA 0.079 nan 4.420 nan 0.000 0.272 300 P C -0.570 176.803 177.300 0.121 0.000 1.230 300 P CA -0.249 63.062 63.100 0.353 0.000 0.788 300 P CB 0.599 32.438 31.700 0.233 0.000 0.949 301 L N 0.602 121.827 121.223 0.005 0.000 2.884 301 L HA 0.841 5.186 4.340 0.007 0.000 0.199 301 L C 1.408 178.254 176.870 -0.040 0.000 1.828 301 L CA 0.378 55.201 54.840 -0.027 0.000 2.124 301 L CB -0.296 41.730 42.059 -0.056 0.000 2.736 301 L HN 0.705 nan 8.230 nan 0.000 0.592 302 G N -2.538 106.233 108.800 -0.048 0.000 2.399 302 G HA2 0.437 4.401 3.960 0.007 0.000 0.256 302 G HA3 0.437 4.401 3.960 0.007 0.000 0.256 302 G C -1.366 173.513 174.900 -0.035 0.000 1.236 302 G CA -0.227 44.848 45.100 -0.041 0.000 0.914 302 G HN 0.657 nan 8.290 nan 0.000 0.482 303 V N -0.330 119.569 119.914 -0.026 0.000 2.637 303 V HA 0.623 4.748 4.120 0.007 0.000 0.296 303 V C 1.942 178.026 176.094 -0.017 0.000 1.046 303 V CA 2.546 64.833 62.300 -0.021 0.000 1.066 303 V CB -0.321 31.492 31.823 -0.016 0.000 0.968 303 V HN 2.954 nan 8.190 nan 0.000 0.483 304 T N 1.766 116.310 114.554 -0.017 0.000 8.985 304 T HA 0.013 4.367 4.350 0.007 0.000 0.339 304 T C 2.482 177.173 174.700 -0.014 0.000 1.929 304 T CA 3.133 65.225 62.100 -0.013 0.000 2.929 304 T CB -1.604 67.258 68.868 -0.010 0.000 2.454 304 T HN 3.035 nan 8.240 nan 0.000 1.140 305 G N -1.061 107.728 108.800 -0.018 0.000 2.498 305 G HA2 0.247 4.211 3.960 0.007 0.000 0.229 305 G HA3 0.247 4.211 3.960 0.007 0.000 0.229 305 G C 1.578 176.470 174.900 -0.012 0.000 1.156 305 G CA 1.514 46.603 45.100 -0.018 0.000 0.680 305 G HN 2.379 nan 8.290 nan 0.000 0.512 306 V N 0.601 120.510 119.914 -0.009 0.000 2.434 306 V HA 0.658 4.782 4.120 0.007 0.000 0.281 306 V C 0.794 176.885 176.094 -0.004 0.000 1.005 306 V CA 1.866 64.163 62.300 -0.005 0.000 1.089 306 V CB -0.121 31.699 31.823 -0.004 0.000 0.978 306 V HN 2.412 nan 8.190 nan 0.000 0.474 307 A N 3.356 126.175 122.820 -0.001 0.000 2.456 307 A HA 1.049 5.373 4.320 0.007 0.000 0.294 307 A C 0.029 177.619 177.584 0.009 0.000 1.057 307 A CA 0.191 52.229 52.037 0.002 0.000 0.623 307 A CB 0.676 19.675 19.000 -0.001 0.000 1.338 307 A HN 2.715 nan 8.150 nan 0.000 0.464 308 G N -1.242 107.567 108.800 0.015 0.000 2.336 308 G HA2 0.649 4.613 3.960 0.007 0.000 0.286 308 G HA3 0.649 4.613 3.960 0.007 0.000 0.286 308 G C -0.650 174.261 174.900 0.018 0.000 1.269 308 G CA 1.059 46.171 45.100 0.020 0.000 0.873 308 G HN 2.165 nan 8.290 nan 0.000 0.494 309 E N -0.375 119.831 120.200 0.009 0.000 7.393 309 E HA 0.019 4.373 4.350 0.007 0.000 0.193 309 E C -2.754 173.840 176.600 -0.010 0.000 0.911 309 E CA -0.347 56.055 56.400 0.003 0.000 1.673 309 E CB -0.615 29.091 29.700 0.010 0.000 0.894 309 E HN 0.482 nan 8.360 nan 0.000 0.273 310 P HA -0.123 nan 4.420 nan 0.000 0.270 310 P C -0.622 176.629 177.300 -0.081 0.000 1.167 310 P CA 0.320 63.383 63.100 -0.062 0.000 0.759 310 P CB 0.356 32.029 31.700 -0.044 0.000 0.777 311 L N 4.616 125.732 121.223 -0.178 0.000 2.334 311 L HA 0.532 4.876 4.340 0.007 0.000 0.272 311 L C -1.984 174.796 176.870 -0.151 0.000 1.020 311 L CA -2.295 52.417 54.840 -0.213 0.000 0.812 311 L CB -0.129 41.620 42.059 -0.517 0.000 1.264 311 L HN 0.249 nan 8.230 nan 0.000 0.439 312 P HA 0.208 nan 4.420 nan 0.000 0.271 312 P C -1.029 176.328 177.300 0.095 0.000 1.220 312 P CA -0.066 63.067 63.100 0.054 0.000 0.768 312 P CB 0.620 32.381 31.700 0.102 0.000 0.848 313 V N 3.620 123.594 119.914 0.099 0.000 2.445 313 V HA 0.133 4.257 4.120 0.007 0.000 0.283 313 V C 0.517 176.739 176.094 0.214 0.000 1.014 313 V CA -0.238 62.154 62.300 0.153 0.000 0.852 313 V CB 1.531 33.433 31.823 0.131 0.000 1.021 313 V HN 0.470 nan 8.190 nan 0.000 0.435 314 D N 1.974 122.460 120.400 0.144 0.000 2.271 314 D HA 0.051 4.695 4.640 0.007 0.000 0.206 314 D C 1.075 177.335 176.300 -0.067 0.000 0.967 314 D CA 1.070 55.144 54.000 0.124 0.000 0.867 314 D CB 0.916 41.744 40.800 0.046 0.000 0.960 314 D HN 0.674 nan 8.370 nan 0.000 0.509 315 S N -1.225 114.302 115.700 -0.288 0.000 2.794 315 S HA 0.323 4.797 4.470 0.007 0.000 0.299 315 S C 0.700 175.001 174.600 -0.498 0.000 1.179 315 S CA -0.806 56.914 58.200 -0.800 0.000 0.838 315 S CB 2.679 65.619 63.200 -0.433 0.000 1.206 315 S HN -0.115 nan 8.310 nan 0.000 0.523 316 E N -0.008 119.925 120.200 -0.444 0.000 2.076 316 E HA -0.105 4.249 4.350 0.007 0.000 0.190 316 E C 1.663 178.374 176.600 0.186 0.000 0.979 316 E CA 0.878 57.307 56.400 0.050 0.000 0.807 316 E CB -0.216 29.599 29.700 0.192 0.000 0.761 316 E HN 0.633 nan 8.360 nan 0.000 0.454 317 Q N 0.999 120.694 119.800 -0.175 0.000 2.112 317 Q HA -0.215 4.129 4.340 0.007 0.000 0.206 317 Q C 1.651 177.693 176.000 0.069 0.000 0.987 317 Q CA 1.900 57.573 55.803 -0.217 0.000 0.858 317 Q CB -0.227 28.235 28.738 -0.461 0.000 0.905 317 Q HN 0.292 nan 8.270 nan 0.000 0.420 318 D N -0.041 120.378 120.400 0.032 0.000 2.106 318 D HA -0.169 4.475 4.640 0.007 0.000 0.191 318 D C 1.698 178.195 176.300 0.328 0.000 0.997 318 D CA 1.097 55.175 54.000 0.132 0.000 0.834 318 D CB -0.228 40.671 40.800 0.166 0.000 0.956 318 D HN 0.242 nan 8.370 nan 0.000 0.448 319 I N -0.254 120.509 120.570 0.322 0.000 2.208 319 I HA -0.289 3.885 4.170 0.007 0.000 0.245 319 I C 1.986 178.216 176.117 0.188 0.000 1.097 319 I CA 0.882 62.317 61.300 0.225 0.000 1.363 319 I CB -0.258 37.791 38.000 0.081 0.000 1.051 319 I HN -0.038 nan 8.210 nan 0.000 0.413 320 F N 0.964 121.017 119.950 0.171 0.000 2.216 320 F HA -0.222 4.309 4.527 0.007 0.000 0.300 320 F C 2.191 178.086 175.800 0.159 0.000 1.085 320 F CA 1.391 59.505 58.000 0.190 0.000 1.326 320 F CB -0.413 38.792 39.000 0.341 0.000 1.027 320 F HN 0.102 nan 8.300 nan 0.000 0.497 321 D N -1.466 119.089 120.400 0.257 0.000 2.224 321 D HA -0.139 4.505 4.640 0.007 0.000 0.205 321 D C 2.002 178.297 176.300 -0.008 0.000 0.965 321 D CA 1.007 55.056 54.000 0.082 0.000 0.852 321 D CB -0.345 40.402 40.800 -0.088 0.000 0.947 321 D HN 0.279 nan 8.370 nan 0.000 0.494 322 Y N 0.933 121.222 120.300 -0.018 0.000 2.200 322 Y HA -0.071 4.484 4.550 0.009 0.000 0.290 322 Y C 2.284 178.215 175.900 0.051 0.000 1.137 322 Y CA 0.753 58.780 58.100 -0.123 0.000 1.163 322 Y CB -0.391 37.750 38.460 -0.531 0.000 0.988 322 Y HN 0.014 nan 8.280 nan 0.000 0.518 323 I N -0.495 120.166 120.570 0.152 0.000 3.564 323 I HA -0.005 4.169 4.170 0.007 0.000 0.294 323 I C 0.213 176.500 176.117 0.283 0.000 1.289 323 I CA 0.328 61.714 61.300 0.144 0.000 1.325 323 I CB -0.766 37.145 38.000 -0.149 0.000 1.039 323 I HN 0.300 nan 8.210 nan 0.000 0.474 324 Q N -1.069 118.906 119.800 0.292 0.000 2.464 324 Q HA -0.197 4.148 4.340 0.007 0.000 0.304 324 Q C -1.583 174.747 176.000 0.550 0.000 1.401 324 Q CA 0.528 56.543 55.803 0.353 0.000 0.806 324 Q CB -2.784 26.120 28.738 0.276 0.000 1.134 324 Q HN 0.619 nan 8.270 nan 0.000 0.411 325 W N 0.994 122.452 121.300 0.264 0.000 2.882 325 W HA 0.546 5.211 4.660 0.009 0.000 0.345 325 W C 0.514 177.178 176.519 0.242 0.000 1.125 325 W CA -1.777 55.710 57.345 0.237 0.000 1.167 325 W CB 1.210 30.877 29.460 0.344 0.000 1.431 325 W HN 0.237 nan 8.180 nan 0.000 0.543 326 R N 2.462 123.184 120.500 0.369 0.000 2.449 326 R HA 0.010 4.354 4.340 0.007 0.000 0.296 326 R C -0.366 176.065 176.300 0.219 0.000 1.047 326 R CA -0.398 55.825 56.100 0.205 0.000 1.018 326 R CB 0.059 30.386 30.300 0.045 0.000 0.962 326 R HN 0.481 nan 8.270 nan 0.000 0.428 327 Y N 5.037 125.325 120.300 -0.020 0.000 2.804 327 Y HA -0.107 4.447 4.550 0.007 0.000 0.338 327 Y C -0.213 175.447 175.900 -0.399 0.000 1.252 327 Y CA 0.627 58.488 58.100 -0.398 0.000 1.576 327 Y CB 0.221 38.491 38.460 -0.315 0.000 1.223 327 Y HN 0.474 nan 8.280 nan 0.000 0.536 328 R N 6.171 126.044 120.500 -1.044 0.000 2.216 328 R HA 0.120 4.464 4.340 0.007 0.000 0.332 328 R C 0.010 175.707 176.300 -1.005 0.000 1.056 328 R CA -0.483 55.214 56.100 -0.672 0.000 0.901 328 R CB 0.525 30.724 30.300 -0.168 0.000 1.039 328 R HN 0.765 nan 8.270 nan 0.000 0.456 329 E N 4.407 124.207 120.200 -0.667 0.000 2.436 329 E HA -0.069 4.285 4.350 0.007 0.000 0.262 329 E C -1.344 174.998 176.600 -0.431 0.000 1.063 329 E CA -1.270 54.818 56.400 -0.520 0.000 0.944 329 E CB 0.531 30.078 29.700 -0.256 0.000 0.950 329 E HN 0.372 nan 8.360 nan 0.000 0.444 330 P HA -0.255 nan 4.420 nan 0.000 0.219 330 P C 0.947 178.116 177.300 -0.218 0.000 1.146 330 P CA 1.633 64.573 63.100 -0.266 0.000 0.808 330 P CB 0.056 31.665 31.700 -0.153 0.000 0.779 331 K N 0.464 120.755 120.400 -0.181 0.000 1.973 331 K HA -0.110 4.214 4.320 0.007 0.000 0.212 331 K C 0.417 176.943 176.600 -0.123 0.000 1.047 331 K CA 1.320 57.525 56.287 -0.137 0.000 0.937 331 K CB -1.325 31.107 32.500 -0.114 0.000 0.721 331 K HN 0.038 nan 8.250 nan 0.000 0.440 332 D N 1.992 122.315 120.400 -0.128 0.000 2.736 332 D HA 0.011 4.655 4.640 0.007 0.000 0.228 332 D C 0.284 176.548 176.300 -0.059 0.000 1.077 332 D CA 0.341 54.292 54.000 -0.082 0.000 1.096 332 D CB 0.073 40.821 40.800 -0.087 0.000 1.138 332 D HN 0.304 nan 8.370 nan 0.000 0.461 333 R N -0.406 120.056 120.500 -0.063 0.000 2.538 333 R HA 0.097 4.441 4.340 0.007 0.000 0.372 333 R C 1.201 177.578 176.300 0.129 0.000 0.950 333 R CA -0.140 55.931 56.100 -0.048 0.000 1.168 333 R CB 0.465 30.509 30.300 -0.427 0.000 1.542 333 R HN -0.004 nan 8.270 nan 0.000 0.536 334 S N 1.645 117.391 115.700 0.077 0.000 2.462 334 S HA -0.184 4.290 4.470 0.007 0.000 0.243 334 S C 0.561 175.231 174.600 0.116 0.000 1.003 334 S CA 1.543 59.785 58.200 0.070 0.000 0.970 334 S CB -0.204 63.014 63.200 0.029 0.000 0.762 334 S HN 0.594 nan 8.310 nan 0.000 0.510 335 E N 0.000 120.314 120.200 0.190 0.000 2.725 335 E HA 0.000 4.354 4.350 0.007 0.000 0.291 335 E CA 0.000 56.492 56.400 0.153 0.000 0.976 335 E CB 0.000 29.737 29.700 0.062 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440