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 3dmd_1_B DATA FIRST_RESID -1 DATA SEQUENCE ASMFGKLREK LKSFVKRVEE EVEKEEEEVE KKGLLDRILT VEIKEKDVDK DATA SEQUENCE ALDELEIDLL EADVALEVVD ALREKIKQKL VGKKVRIGTD KGKIIEEAVK DATA SEQUENCE EAVSEILETS RRIDLIEEIR KAEKPYVIMF VGFNGSGKTT TIAKLANWLK DATA SEQUENCE NHGFSVVIAA SDTFRAGAIE QLEEHAKRIG VKVIKHSYGA DPAAVAYDAI DATA SEQUENCE QHAKARGIDV VLIDTAGRSE TNRNLMDEMK KIARVTKPNL VIFVGDALAG DATA SEQUENCE NAIVEQARQF NEAVKIDGII LTKLDADARG GAALSISYVI DAPILFVGVG DATA SEQUENCE QGYDDLRPFE KEWFLERIFG 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.528 177.584 -0.093 0.000 1.274 -1 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 -1 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 0 S N -0.317 115.337 115.700 -0.077 0.000 2.851 0 S HA 0.260 4.734 4.470 0.008 0.000 0.227 0 S C 0.686 175.225 174.600 -0.102 0.000 0.958 0 S CA 0.091 58.250 58.200 -0.068 0.000 0.990 0 S CB -0.858 62.317 63.200 -0.041 0.000 0.790 0 S HN 0.670 nan 8.310 nan 0.000 0.509 1 M N 1.940 121.429 119.600 -0.185 0.000 2.252 1 M HA 0.165 4.649 4.480 0.008 0.000 0.348 1 M C -0.438 175.679 176.300 -0.306 0.000 1.334 1 M CA 0.348 55.431 55.300 -0.363 0.000 1.071 1 M CB -0.571 31.700 32.600 -0.548 0.000 1.763 1 M HN 0.351 nan 8.290 nan 0.000 0.452 2 F N 2.007 121.880 119.950 -0.128 0.000 3.093 2 F HA -0.252 4.280 4.527 0.008 0.000 0.283 2 F C 1.430 177.144 175.800 -0.143 0.000 0.848 2 F CA 0.931 58.835 58.000 -0.161 0.000 1.059 2 F CB -2.666 36.169 39.000 -0.276 0.000 1.191 2 F HN 0.844 nan 8.300 nan 0.000 0.514 3 G N -0.181 108.644 108.800 0.041 0.000 2.476 3 G HA2 -0.340 3.625 3.960 0.008 0.000 0.218 3 G HA3 -0.340 3.625 3.960 0.008 0.000 0.218 3 G C 1.633 176.532 174.900 -0.003 0.000 1.164 3 G CA 1.181 46.279 45.100 -0.002 0.000 0.768 3 G HN 0.496 nan 8.290 nan 0.000 0.560 4 K N -0.405 120.002 120.400 0.011 0.000 2.097 4 K HA 0.036 4.361 4.320 0.008 0.000 0.205 4 K C 2.385 178.970 176.600 -0.026 0.000 1.050 4 K CA 0.873 57.158 56.287 -0.003 0.000 0.938 4 K CB -0.215 32.288 32.500 0.006 0.000 0.718 4 K HN 0.254 nan 8.250 nan 0.000 0.442 5 L N 1.625 122.824 121.223 -0.041 0.000 2.027 5 L HA -0.108 4.237 4.340 0.008 0.000 0.206 5 L C 2.383 179.174 176.870 -0.131 0.000 1.074 5 L CA 1.702 56.481 54.840 -0.101 0.000 0.745 5 L CB -0.655 41.304 42.059 -0.168 0.000 0.898 5 L HN 0.134 nan 8.230 nan 0.000 0.433 6 R N -0.165 120.257 120.500 -0.131 0.000 2.091 6 R HA -0.249 4.096 4.340 0.008 0.000 0.238 6 R C 2.332 178.585 176.300 -0.078 0.000 1.136 6 R CA 1.940 57.947 56.100 -0.155 0.000 0.959 6 R CB -0.479 29.750 30.300 -0.119 0.000 0.856 6 R HN 0.688 nan 8.270 nan 0.000 0.437 7 E N 0.143 120.317 120.200 -0.044 0.000 2.110 7 E HA -0.212 4.142 4.350 0.008 0.000 0.193 7 E C 1.224 177.823 176.600 -0.000 0.000 0.988 7 E CA 1.151 57.542 56.400 -0.015 0.000 0.804 7 E CB 0.147 29.841 29.700 -0.010 0.000 0.745 7 E HN 0.210 nan 8.360 nan 0.000 0.458 8 K N 0.510 120.903 120.400 -0.012 0.000 2.116 8 K HA -0.023 4.302 4.320 0.008 0.000 0.203 8 K C 2.303 178.929 176.600 0.044 0.000 1.052 8 K CA 0.653 56.946 56.287 0.010 0.000 0.952 8 K CB -0.283 32.210 32.500 -0.012 0.000 0.729 8 K HN 0.295 nan 8.250 nan 0.000 0.446 9 L N 0.907 122.135 121.223 0.008 0.000 2.093 9 L HA -0.095 4.250 4.340 0.008 0.000 0.208 9 L C 2.668 179.633 176.870 0.158 0.000 1.085 9 L CA 1.124 56.005 54.840 0.068 0.000 0.755 9 L CB -0.394 41.645 42.059 -0.033 0.000 0.904 9 L HN 0.153 nan 8.230 nan 0.000 0.435 10 K N -0.087 120.366 120.400 0.088 0.000 2.026 10 K HA -0.221 4.104 4.320 0.008 0.000 0.208 10 K C 2.451 179.104 176.600 0.089 0.000 1.048 10 K CA 1.736 58.078 56.287 0.091 0.000 0.929 10 K CB -0.125 32.403 32.500 0.048 0.000 0.713 10 K HN 0.122 nan 8.250 nan 0.000 0.439 11 S N -0.070 115.678 115.700 0.081 0.000 2.382 11 S HA -0.190 4.284 4.470 0.008 0.000 0.228 11 S C 1.778 176.433 174.600 0.091 0.000 1.027 11 S CA 1.228 59.469 58.200 0.068 0.000 0.991 11 S CB -0.485 62.750 63.200 0.059 0.000 0.823 11 S HN 0.446 nan 8.310 nan 0.000 0.469 12 F N 2.225 122.180 119.950 0.009 0.000 2.075 12 F HA -0.068 4.464 4.527 0.008 0.000 0.297 12 F C 2.123 177.935 175.800 0.020 0.000 1.113 12 F CA 1.795 59.803 58.000 0.013 0.000 1.218 12 F CB -0.840 38.170 39.000 0.016 0.000 0.984 12 F HN 0.074 nan 8.300 nan 0.000 0.472 13 V N 1.238 121.155 119.914 0.005 0.000 2.282 13 V HA -0.363 3.761 4.120 0.008 0.000 0.249 13 V C 2.521 178.518 176.094 -0.161 0.000 1.057 13 V CA 2.384 64.623 62.300 -0.102 0.000 1.032 13 V CB -0.801 31.069 31.823 0.078 0.000 0.645 13 V HN 0.314 nan 8.190 nan 0.000 0.447 14 K N -0.316 120.035 120.400 -0.081 0.000 2.032 14 K HA -0.228 4.097 4.320 0.008 0.000 0.209 14 K C 2.393 178.925 176.600 -0.114 0.000 1.048 14 K CA 1.775 58.018 56.287 -0.073 0.000 0.927 14 K CB -0.310 32.171 32.500 -0.031 0.000 0.712 14 K HN 0.363 nan 8.250 nan 0.000 0.441 15 R N 0.458 120.871 120.500 -0.146 0.000 2.083 15 R HA -0.136 4.209 4.340 0.008 0.000 0.237 15 R C 2.352 178.532 176.300 -0.199 0.000 1.137 15 R CA 1.456 57.466 56.100 -0.151 0.000 0.951 15 R CB -0.423 29.795 30.300 -0.137 0.000 0.851 15 R HN 0.008 nan 8.270 nan 0.000 0.434 16 V N 0.723 120.432 119.914 -0.342 0.000 2.358 16 V HA -0.229 3.896 4.120 0.008 0.000 0.246 16 V C 2.245 178.234 176.094 -0.174 0.000 1.047 16 V CA 1.977 64.095 62.300 -0.302 0.000 1.035 16 V CB -0.506 31.039 31.823 -0.463 0.000 0.658 16 V HN 0.419 nan 8.190 nan 0.000 0.452 17 E N 0.521 120.626 120.200 -0.157 0.000 2.085 17 E HA -0.323 4.031 4.350 0.008 0.000 0.194 17 E C 2.247 178.805 176.600 -0.070 0.000 0.994 17 E CA 1.859 58.204 56.400 -0.092 0.000 0.801 17 E CB -0.143 29.513 29.700 -0.073 0.000 0.743 17 E HN 0.768 nan 8.360 nan 0.000 0.453 18 E N -0.129 120.028 120.200 -0.072 0.000 2.150 18 E HA -0.213 4.141 4.350 0.008 0.000 0.193 18 E C 1.812 178.383 176.600 -0.049 0.000 0.985 18 E CA 1.040 57.408 56.400 -0.053 0.000 0.814 18 E CB 0.086 29.757 29.700 -0.049 0.000 0.752 18 E HN 0.219 nan 8.360 nan 0.000 0.466 19 E N 0.431 120.594 120.200 -0.061 0.000 2.072 19 E HA -0.117 4.238 4.350 0.008 0.000 0.191 19 E C 2.334 178.910 176.600 -0.041 0.000 0.985 19 E CA 0.984 57.355 56.400 -0.049 0.000 0.801 19 E CB -0.238 29.428 29.700 -0.057 0.000 0.750 19 E HN 0.217 nan 8.360 nan 0.000 0.452 20 V N 1.594 121.479 119.914 -0.048 0.000 2.343 20 V HA -0.249 3.875 4.120 0.008 0.000 0.247 20 V C 2.465 178.543 176.094 -0.028 0.000 1.051 20 V CA 2.033 64.312 62.300 -0.036 0.000 1.036 20 V CB -0.511 31.290 31.823 -0.038 0.000 0.654 20 V HN 0.204 nan 8.190 nan 0.000 0.451 21 E N 0.822 121.004 120.200 -0.030 0.000 2.110 21 E HA -0.216 4.138 4.350 0.008 0.000 0.193 21 E C 2.118 178.707 176.600 -0.019 0.000 0.988 21 E CA 1.547 57.933 56.400 -0.023 0.000 0.804 21 E CB -0.263 29.423 29.700 -0.024 0.000 0.745 21 E HN 0.554 nan 8.360 nan 0.000 0.458 22 K N 0.103 120.491 120.400 -0.021 0.000 2.097 22 K HA -0.103 4.222 4.320 0.008 0.000 0.205 22 K C 2.044 178.635 176.600 -0.014 0.000 1.050 22 K CA 1.231 57.508 56.287 -0.017 0.000 0.938 22 K CB -0.029 32.461 32.500 -0.017 0.000 0.718 22 K HN 0.143 nan 8.250 nan 0.000 0.442 23 E N 1.124 121.314 120.200 -0.015 0.000 2.110 23 E HA -0.185 4.170 4.350 0.008 0.000 0.193 23 E C 1.846 178.440 176.600 -0.011 0.000 0.988 23 E CA 1.187 57.579 56.400 -0.012 0.000 0.804 23 E CB 0.016 29.708 29.700 -0.013 0.000 0.745 23 E HN 0.417 nan 8.360 nan 0.000 0.458 24 E N 0.715 120.908 120.200 -0.012 0.000 2.072 24 E HA -0.150 4.205 4.350 0.008 0.000 0.191 24 E C 2.007 178.602 176.600 -0.009 0.000 0.985 24 E CA 0.753 57.147 56.400 -0.010 0.000 0.801 24 E CB -0.025 29.669 29.700 -0.011 0.000 0.750 24 E HN 0.330 nan 8.360 nan 0.000 0.452 25 E N 0.761 120.955 120.200 -0.009 0.000 2.150 25 E HA -0.180 4.175 4.350 0.008 0.000 0.193 25 E C 2.012 178.608 176.600 -0.007 0.000 0.985 25 E CA 0.556 56.951 56.400 -0.008 0.000 0.814 25 E CB 0.046 29.741 29.700 -0.009 0.000 0.752 25 E HN 0.240 nan 8.360 nan 0.000 0.466 26 E N 0.620 120.816 120.200 -0.007 0.000 2.058 26 E HA -0.193 4.162 4.350 0.008 0.000 0.194 26 E C 2.117 178.714 176.600 -0.005 0.000 0.997 26 E CA 1.143 57.539 56.400 -0.006 0.000 0.801 26 E CB 0.159 29.856 29.700 -0.006 0.000 0.746 26 E HN 0.052 nan 8.360 nan 0.000 0.450 27 V N 1.214 121.124 119.914 -0.005 0.000 2.295 27 V HA -0.266 3.859 4.120 0.008 0.000 0.246 27 V C 2.088 178.180 176.094 -0.004 0.000 1.049 27 V CA 2.190 64.487 62.300 -0.004 0.000 1.024 27 V CB -0.488 31.332 31.823 -0.005 0.000 0.648 27 V HN 0.301 nan 8.190 nan 0.000 0.447 28 E N -0.134 120.063 120.200 -0.005 0.000 2.077 28 E HA -0.280 4.075 4.350 0.008 0.000 0.193 28 E C 2.283 178.881 176.600 -0.004 0.000 0.989 28 E CA 1.586 57.984 56.400 -0.004 0.000 0.800 28 E CB -0.172 29.525 29.700 -0.005 0.000 0.746 28 E HN 0.583 nan 8.360 nan 0.000 0.452 29 K N 1.024 121.422 120.400 -0.004 0.000 2.062 29 K HA -0.113 4.211 4.320 0.008 0.000 0.205 29 K C 1.640 178.238 176.600 -0.003 0.000 1.051 29 K CA 0.975 57.260 56.287 -0.004 0.000 0.941 29 K CB 0.212 32.709 32.500 -0.004 0.000 0.719 29 K HN -0.156 nan 8.250 nan 0.000 0.440 30 K N 0.221 120.619 120.400 -0.003 0.000 2.555 30 K HA -0.002 4.323 4.320 0.008 0.000 0.193 30 K C 0.599 177.197 176.600 -0.002 0.000 1.032 30 K CA 0.884 57.170 56.287 -0.003 0.000 1.004 30 K CB 0.005 32.503 32.500 -0.003 0.000 0.804 30 K HN 0.574 nan 8.250 nan 0.000 0.496 31 G N 1.776 110.574 108.800 -0.002 0.000 2.246 31 G HA2 -0.250 3.715 3.960 0.008 0.000 0.273 31 G HA3 -0.250 3.715 3.960 0.008 0.000 0.273 31 G C 0.477 175.376 174.900 -0.002 0.000 1.055 31 G CA 0.154 45.253 45.100 -0.002 0.000 0.851 31 G HN 0.349 nan 8.290 nan 0.000 0.500 32 L N -0.556 120.665 121.223 -0.002 0.000 2.592 32 L HA 0.298 4.643 4.340 0.008 0.000 0.227 32 L C 2.566 179.434 176.870 -0.002 0.000 1.127 32 L CA -0.164 54.675 54.840 -0.002 0.000 0.884 32 L CB -0.032 42.026 42.059 -0.002 0.000 1.065 32 L HN 0.338 nan 8.230 nan 0.000 0.457 33 L N 0.585 121.807 121.223 -0.002 0.000 2.456 33 L HA -0.167 4.178 4.340 0.008 0.000 0.224 33 L C 1.950 178.819 176.870 -0.002 0.000 1.148 33 L CA 0.789 55.627 54.840 -0.002 0.000 0.825 33 L CB -0.506 41.552 42.059 -0.002 0.000 0.937 33 L HN 0.489 nan 8.230 nan 0.000 0.450 34 D N -0.330 120.069 120.400 -0.002 0.000 2.347 34 D HA -0.145 4.500 4.640 0.008 0.000 0.215 34 D C 1.825 178.125 176.300 -0.001 0.000 0.976 34 D CA 0.654 54.653 54.000 -0.001 0.000 0.884 34 D CB 0.136 40.935 40.800 -0.001 0.000 0.915 34 D HN 0.301 nan 8.370 nan 0.000 0.526 35 R N -0.363 120.136 120.500 -0.001 0.000 2.412 35 R HA 0.381 4.726 4.340 0.008 0.000 0.212 35 R C 0.547 176.847 176.300 -0.001 0.000 0.878 35 R CA 0.032 56.131 56.100 -0.001 0.000 1.022 35 R CB 1.175 31.475 30.300 -0.001 0.000 1.265 35 R HN 0.237 nan 8.270 nan 0.000 0.620 36 I N -1.972 118.597 120.570 -0.001 0.000 2.619 36 I HA 0.344 4.519 4.170 0.008 0.000 0.292 36 I C -0.551 175.565 176.117 -0.002 0.000 1.100 36 I CA -0.782 60.517 61.300 -0.002 0.000 1.043 36 I CB 2.125 40.124 38.000 -0.002 0.000 1.239 36 I HN -0.048 nan 8.210 nan 0.000 0.420 37 L N 4.893 126.114 121.223 -0.002 0.000 3.016 37 L HA 0.288 4.633 4.340 0.008 0.000 0.267 37 L C 0.415 177.283 176.870 -0.003 0.000 1.182 37 L CA 0.176 55.014 54.840 -0.003 0.000 0.997 37 L CB 0.613 42.670 42.059 -0.002 0.000 1.354 37 L HN 0.871 nan 8.230 nan 0.000 0.569 38 T N -1.483 113.069 114.554 -0.003 0.000 2.906 38 T HA 0.669 5.024 4.350 0.008 0.000 0.295 38 T C -0.394 174.304 174.700 -0.003 0.000 1.061 38 T CA -0.671 61.427 62.100 -0.003 0.000 1.000 38 T CB 2.411 71.278 68.868 -0.002 0.000 1.103 38 T HN -0.102 nan 8.240 nan 0.000 0.486 39 V N -0.291 119.620 119.914 -0.004 0.000 2.769 39 V HA 0.779 4.904 4.120 0.008 0.000 0.312 39 V C -0.263 175.829 176.094 -0.003 0.000 1.058 39 V CA -1.063 61.234 62.300 -0.004 0.000 0.952 39 V CB 1.488 33.307 31.823 -0.007 0.000 1.019 39 V HN 1.188 nan 8.190 nan 0.000 0.445 40 E N 2.936 123.135 120.200 -0.002 0.000 2.113 40 E HA 0.486 4.841 4.350 0.008 0.000 0.273 40 E C -0.690 175.910 176.600 -0.000 0.000 0.924 40 E CA -0.840 55.559 56.400 -0.000 0.000 0.764 40 E CB 1.431 31.132 29.700 0.001 0.000 1.104 40 E HN 0.771 nan 8.360 nan 0.000 0.406 41 I N 4.838 125.408 120.570 0.001 0.000 2.741 41 I HA -0.037 4.137 4.170 0.008 0.000 0.288 41 I C 0.694 176.814 176.117 0.005 0.000 1.192 41 I CA 0.644 61.944 61.300 0.000 0.000 1.426 41 I CB 0.230 38.232 38.000 0.003 0.000 1.367 41 I HN 0.422 nan 8.210 nan 0.000 0.563 42 K N 5.664 126.066 120.400 0.003 0.000 2.168 42 K HA 0.285 4.609 4.320 0.008 0.000 0.239 42 K C 0.727 177.334 176.600 0.011 0.000 0.999 42 K CA -0.786 55.505 56.287 0.006 0.000 0.900 42 K CB 1.417 33.919 32.500 0.003 0.000 1.111 42 K HN 0.489 nan 8.250 nan 0.000 0.452 43 E N 1.297 121.505 120.200 0.014 0.000 2.118 43 E HA -0.236 4.119 4.350 0.008 0.000 0.195 43 E C 1.568 178.179 176.600 0.018 0.000 0.992 43 E CA 1.527 57.939 56.400 0.020 0.000 0.804 43 E CB 0.012 29.723 29.700 0.018 0.000 0.741 43 E HN 0.463 nan 8.360 nan 0.000 0.458 44 K N 0.805 121.211 120.400 0.011 0.000 2.442 44 K HA -0.125 4.200 4.320 0.008 0.000 0.198 44 K C 0.924 177.525 176.600 0.001 0.000 1.042 44 K CA 1.376 57.668 56.287 0.007 0.000 0.958 44 K CB 0.185 32.687 32.500 0.003 0.000 0.766 44 K HN -0.035 nan 8.250 nan 0.000 0.474 45 D N 1.162 121.561 120.400 -0.002 0.000 2.289 45 D HA -0.065 4.580 4.640 0.008 0.000 0.207 45 D C 1.877 178.163 176.300 -0.023 0.000 0.966 45 D CA 1.220 55.209 54.000 -0.017 0.000 0.868 45 D CB 0.620 41.407 40.800 -0.021 0.000 0.943 45 D HN 0.339 nan 8.370 nan 0.000 0.514 46 V N -2.692 117.228 119.914 0.011 0.000 3.484 46 V HA 0.124 4.249 4.120 0.008 0.000 0.252 46 V C 1.604 177.752 176.094 0.089 0.000 1.282 46 V CA 0.163 62.492 62.300 0.048 0.000 1.104 46 V CB 0.322 32.203 31.823 0.098 0.000 0.868 46 V HN -0.241 nan 8.190 nan 0.000 0.457 47 D N 1.826 122.262 120.400 0.059 0.000 2.084 47 D HA -0.178 4.466 4.640 0.008 0.000 0.194 47 D C 2.013 178.351 176.300 0.065 0.000 0.990 47 D CA 2.226 56.262 54.000 0.060 0.000 0.826 47 D CB -0.050 40.773 40.800 0.037 0.000 0.971 47 D HN 0.572 nan 8.370 nan 0.000 0.453 48 K N 0.710 121.138 120.400 0.047 0.000 2.057 48 K HA -0.107 4.218 4.320 0.008 0.000 0.207 48 K C 1.984 178.628 176.600 0.074 0.000 1.049 48 K CA 1.372 57.686 56.287 0.044 0.000 0.931 48 K CB -0.057 32.458 32.500 0.024 0.000 0.714 48 K HN 0.012 nan 8.250 nan 0.000 0.440 49 A N 1.144 124.017 122.820 0.088 0.000 1.972 49 A HA -0.095 4.230 4.320 0.008 0.000 0.219 49 A C 2.078 179.875 177.584 0.355 0.000 1.169 49 A CA 1.185 53.316 52.037 0.156 0.000 0.635 49 A CB -0.477 18.514 19.000 -0.015 0.000 0.810 49 A HN 0.343 nan 8.150 nan 0.000 0.446 50 L N -0.738 120.667 121.223 0.304 0.000 2.156 50 L HA -0.129 4.216 4.340 0.008 0.000 0.208 50 L C 1.857 178.774 176.870 0.078 0.000 1.095 50 L CA 1.065 56.020 54.840 0.190 0.000 0.770 50 L CB -0.397 41.742 42.059 0.134 0.000 0.914 50 L HN 0.267 nan 8.230 nan 0.000 0.439 51 D N -0.078 120.367 120.400 0.075 0.000 2.144 51 D HA -0.149 4.495 4.640 0.008 0.000 0.200 51 D C 2.070 178.393 176.300 0.038 0.000 0.978 51 D CA 1.007 55.031 54.000 0.040 0.000 0.833 51 D CB 0.065 40.886 40.800 0.034 0.000 0.961 51 D HN 0.371 nan 8.370 nan 0.000 0.470 52 E N -0.001 120.237 120.200 0.064 0.000 2.216 52 E HA -0.082 4.273 4.350 0.008 0.000 0.192 52 E C 2.036 178.669 176.600 0.055 0.000 0.988 52 E CA 0.065 56.500 56.400 0.058 0.000 0.834 52 E CB 0.093 29.835 29.700 0.070 0.000 0.772 52 E HN 0.170 nan 8.360 nan 0.000 0.479 53 L N 1.771 123.034 121.223 0.067 0.000 2.109 53 L HA -0.141 4.204 4.340 0.008 0.000 0.207 53 L C 2.353 179.195 176.870 -0.047 0.000 1.086 53 L CA 1.875 56.713 54.840 -0.004 0.000 0.760 53 L CB -0.301 41.675 42.059 -0.138 0.000 0.910 53 L HN 0.008 nan 8.230 nan 0.000 0.437 54 E N -0.113 120.063 120.200 -0.040 0.000 2.058 54 E HA -0.252 4.102 4.350 0.008 0.000 0.194 54 E C 2.127 178.710 176.600 -0.029 0.000 0.997 54 E CA 2.171 58.545 56.400 -0.044 0.000 0.801 54 E CB -0.328 29.353 29.700 -0.032 0.000 0.746 54 E HN 0.626 nan 8.360 nan 0.000 0.450 55 I N 1.214 121.776 120.570 -0.012 0.000 2.142 55 I HA -0.269 3.905 4.170 0.008 0.000 0.240 55 I C 1.980 178.091 176.117 -0.011 0.000 1.078 55 I CA 1.447 62.742 61.300 -0.008 0.000 1.343 55 I CB -0.421 37.580 38.000 0.003 0.000 1.046 55 I HN 0.153 nan 8.210 nan 0.000 0.405 56 D N 0.875 121.271 120.400 -0.006 0.000 2.149 56 D HA -0.147 4.498 4.640 0.008 0.000 0.198 56 D C 2.329 178.614 176.300 -0.024 0.000 0.990 56 D CA 1.300 55.295 54.000 -0.008 0.000 0.839 56 D CB -0.249 40.554 40.800 0.004 0.000 0.948 56 D HN 0.317 nan 8.370 nan 0.000 0.460 57 L N 0.041 121.240 121.223 -0.040 0.000 2.109 57 L HA -0.049 4.296 4.340 0.008 0.000 0.207 57 L C 2.525 179.367 176.870 -0.046 0.000 1.086 57 L CA 0.376 55.182 54.840 -0.056 0.000 0.760 57 L CB -0.266 41.744 42.059 -0.082 0.000 0.910 57 L HN 0.026 nan 8.230 nan 0.000 0.437 58 L N -0.404 120.795 121.223 -0.039 0.000 2.079 58 L HA -0.207 4.138 4.340 0.008 0.000 0.210 58 L C 2.588 179.445 176.870 -0.021 0.000 1.081 58 L CA 1.090 55.912 54.840 -0.030 0.000 0.752 58 L CB -0.438 41.606 42.059 -0.025 0.000 0.896 58 L HN 0.297 nan 8.230 nan 0.000 0.433 59 E N 0.000 120.190 120.200 -0.018 0.000 2.274 59 E HA -0.065 4.290 4.350 0.008 0.000 0.194 59 E C 1.814 178.408 176.600 -0.011 0.000 0.996 59 E CA 0.979 57.372 56.400 -0.011 0.000 0.840 59 E CB 0.068 29.763 29.700 -0.008 0.000 0.772 59 E HN 0.417 nan 8.360 nan 0.000 0.491 60 A N 1.042 123.851 122.820 -0.018 0.000 2.337 60 A HA 0.040 4.364 4.320 0.008 0.000 0.227 60 A C -0.167 177.407 177.584 -0.016 0.000 1.259 60 A CA 0.079 52.106 52.037 -0.017 0.000 0.870 60 A CB 0.119 19.101 19.000 -0.030 0.000 0.927 60 A HN -0.001 nan 8.150 nan 0.000 0.497 61 D N -1.613 118.779 120.400 -0.014 0.000 3.099 61 D HA -0.124 4.520 4.640 0.008 0.000 0.213 61 D C -0.175 176.114 176.300 -0.019 0.000 1.121 61 D CA 0.992 54.987 54.000 -0.008 0.000 0.951 61 D CB -2.027 38.778 40.800 0.008 0.000 1.102 61 D HN 0.253 nan 8.370 nan 0.000 0.423 62 V N 0.740 120.632 119.914 -0.036 0.000 2.470 62 V HA 0.469 4.594 4.120 0.008 0.000 0.276 62 V C 1.328 177.393 176.094 -0.048 0.000 1.040 62 V CA -0.217 62.052 62.300 -0.051 0.000 1.008 62 V CB 1.276 33.054 31.823 -0.075 0.000 0.990 62 V HN 0.366 nan 8.190 nan 0.000 0.477 63 A N 4.640 127.433 122.820 -0.044 0.000 2.561 63 A HA 0.159 4.484 4.320 0.008 0.000 0.234 63 A C 1.180 178.733 177.584 -0.053 0.000 1.055 63 A CA -0.136 51.879 52.037 -0.037 0.000 0.756 63 A CB -0.049 18.939 19.000 -0.021 0.000 0.986 63 A HN 0.956 nan 8.150 nan 0.000 0.505 64 L N 1.920 123.121 121.223 -0.037 0.000 2.013 64 L HA -0.216 4.129 4.340 0.008 0.000 0.212 64 L C 2.156 178.995 176.870 -0.052 0.000 1.073 64 L CA 2.826 57.642 54.840 -0.040 0.000 0.753 64 L CB -0.771 41.274 42.059 -0.024 0.000 0.890 64 L HN 0.953 nan 8.230 nan 0.000 0.432 65 E N -1.110 119.070 120.200 -0.033 0.000 2.097 65 E HA -0.213 4.142 4.350 0.008 0.000 0.196 65 E C 1.992 178.503 176.600 -0.148 0.000 1.000 65 E CA 1.846 58.234 56.400 -0.021 0.000 0.804 65 E CB -0.026 29.719 29.700 0.076 0.000 0.740 65 E HN 0.459 nan 8.360 nan 0.000 0.454 66 V N 0.142 119.925 119.914 -0.218 0.000 2.591 66 V HA -0.172 3.953 4.120 0.008 0.000 0.249 66 V C 2.324 178.261 176.094 -0.262 0.000 1.053 66 V CA 1.007 63.070 62.300 -0.394 0.000 1.068 66 V CB 0.097 31.729 31.823 -0.319 0.000 0.689 66 V HN 0.187 nan 8.190 nan 0.000 0.462 67 V N 0.377 120.191 119.914 -0.166 0.000 2.332 67 V HA -0.266 3.859 4.120 0.008 0.000 0.248 67 V C 2.293 178.313 176.094 -0.124 0.000 1.055 67 V CA 2.235 64.456 62.300 -0.132 0.000 1.038 67 V CB -0.659 31.108 31.823 -0.094 0.000 0.651 67 V HN 0.549 nan 8.190 nan 0.000 0.450 68 D N 0.362 120.698 120.400 -0.106 0.000 2.097 68 D HA -0.094 4.551 4.640 0.008 0.000 0.197 68 D C 2.262 178.510 176.300 -0.087 0.000 0.984 68 D CA 1.645 55.599 54.000 -0.077 0.000 0.826 68 D CB -0.403 40.369 40.800 -0.046 0.000 0.973 68 D HN 0.425 nan 8.370 nan 0.000 0.460 69 A N 0.857 123.599 122.820 -0.130 0.000 1.883 69 A HA -0.145 4.180 4.320 0.008 0.000 0.217 69 A C 2.421 179.932 177.584 -0.122 0.000 1.186 69 A CA 1.003 52.964 52.037 -0.126 0.000 0.624 69 A CB -0.851 17.994 19.000 -0.257 0.000 0.822 69 A HN 0.192 nan 8.150 nan 0.000 0.444 70 L N -1.257 119.868 121.223 -0.164 0.000 1.994 70 L HA -0.216 4.128 4.340 0.008 0.000 0.208 70 L C 2.912 179.705 176.870 -0.129 0.000 1.071 70 L CA 1.615 56.370 54.840 -0.141 0.000 0.745 70 L CB -0.507 41.454 42.059 -0.163 0.000 0.892 70 L HN 0.380 nan 8.230 nan 0.000 0.431 71 R N 0.115 120.536 120.500 -0.131 0.000 2.112 71 R HA -0.263 4.082 4.340 0.008 0.000 0.242 71 R C 2.243 178.505 176.300 -0.064 0.000 1.137 71 R CA 2.339 58.372 56.100 -0.111 0.000 0.944 71 R CB -0.463 29.788 30.300 -0.081 0.000 0.857 71 R HN 0.593 nan 8.270 nan 0.000 0.435 72 E N 0.786 120.958 120.200 -0.046 0.000 2.107 72 E HA -0.177 4.178 4.350 0.008 0.000 0.191 72 E C 1.651 178.245 176.600 -0.011 0.000 0.982 72 E CA 1.014 57.403 56.400 -0.019 0.000 0.809 72 E CB -0.093 29.601 29.700 -0.010 0.000 0.756 72 E HN 0.256 nan 8.360 nan 0.000 0.459 73 K N 0.707 121.096 120.400 -0.019 0.000 2.032 73 K HA -0.109 4.215 4.320 0.008 0.000 0.209 73 K C 2.256 178.856 176.600 0.001 0.000 1.048 73 K CA 1.811 58.094 56.287 -0.006 0.000 0.927 73 K CB -0.232 32.263 32.500 -0.008 0.000 0.712 73 K HN 0.188 nan 8.250 nan 0.000 0.441 74 I N 1.250 121.811 120.570 -0.016 0.000 2.142 74 I HA -0.310 3.864 4.170 0.008 0.000 0.240 74 I C 2.588 178.736 176.117 0.051 0.000 1.078 74 I CA 1.274 62.581 61.300 0.012 0.000 1.343 74 I CB -0.249 37.719 38.000 -0.054 0.000 1.046 74 I HN 0.158 nan 8.210 nan 0.000 0.405 75 K N 0.491 120.915 120.400 0.039 0.000 2.059 75 K HA -0.301 4.023 4.320 0.008 0.000 0.212 75 K C 2.326 178.951 176.600 0.041 0.000 1.050 75 K CA 1.769 58.088 56.287 0.052 0.000 0.927 75 K CB -0.178 32.343 32.500 0.035 0.000 0.714 75 K HN 0.238 nan 8.250 nan 0.000 0.447 76 Q N 0.988 120.805 119.800 0.028 0.000 2.119 76 Q HA -0.163 4.182 4.340 0.008 0.000 0.201 76 Q C 1.568 177.584 176.000 0.026 0.000 0.972 76 Q CA 1.685 57.502 55.803 0.023 0.000 0.847 76 Q CB 0.118 28.867 28.738 0.018 0.000 0.903 76 Q HN 0.325 nan 8.270 nan 0.000 0.433 77 K N -0.315 120.103 120.400 0.031 0.000 2.217 77 K HA 0.004 4.328 4.320 0.008 0.000 0.202 77 K C 2.175 178.797 176.600 0.037 0.000 1.051 77 K CA 0.666 56.972 56.287 0.031 0.000 0.952 77 K CB 0.204 32.724 32.500 0.032 0.000 0.736 77 K HN 0.190 nan 8.250 nan 0.000 0.453 78 L N 0.387 121.640 121.223 0.050 0.000 2.189 78 L HA 0.045 4.390 4.340 0.008 0.000 0.199 78 L C 0.663 177.555 176.870 0.036 0.000 1.074 78 L CA -0.013 54.858 54.840 0.052 0.000 0.783 78 L CB 0.070 42.179 42.059 0.084 0.000 0.955 78 L HN -0.135 nan 8.230 nan 0.000 0.460 79 V N 1.577 121.514 119.914 0.037 0.000 2.557 79 V HA 0.119 4.243 4.120 0.008 0.000 0.301 79 V C 1.285 177.391 176.094 0.019 0.000 1.026 79 V CA 1.357 63.673 62.300 0.027 0.000 1.137 79 V CB 0.095 31.935 31.823 0.027 0.000 0.917 79 V HN 0.711 nan 8.190 nan 0.000 0.484 80 G N 3.984 112.792 108.800 0.014 0.000 2.179 80 G HA2 -0.284 3.681 3.960 0.008 0.000 0.260 80 G HA3 -0.284 3.681 3.960 0.008 0.000 0.260 80 G C 0.299 175.205 174.900 0.009 0.000 0.977 80 G CA 0.352 45.458 45.100 0.011 0.000 0.641 80 G HN 0.870 nan 8.290 nan 0.000 0.533 81 K N 1.546 121.952 120.400 0.011 0.000 2.416 81 K HA 0.452 4.777 4.320 0.008 0.000 0.283 81 K C 0.429 177.032 176.600 0.005 0.000 1.037 81 K CA 0.027 56.320 56.287 0.009 0.000 0.995 81 K CB 0.290 32.798 32.500 0.013 0.000 0.938 81 K HN 0.242 nan 8.250 nan 0.000 0.475 82 K N 3.602 124.004 120.400 0.003 0.000 2.276 82 K HA 0.224 4.549 4.320 0.008 0.000 0.285 82 K C -0.805 175.795 176.600 -0.001 0.000 1.062 82 K CA -0.832 55.456 56.287 0.001 0.000 0.918 82 K CB 1.097 33.597 32.500 0.001 0.000 1.055 82 K HN 0.519 nan 8.250 nan 0.000 0.477 83 V N 1.062 120.975 119.914 -0.003 0.000 2.448 83 V HA 0.468 4.593 4.120 0.008 0.000 0.295 83 V C -0.332 175.759 176.094 -0.005 0.000 1.025 83 V CA -1.192 61.106 62.300 -0.004 0.000 0.859 83 V CB 1.423 33.242 31.823 -0.007 0.000 0.988 83 V HN 0.765 nan 8.190 nan 0.000 0.431 84 R N 4.147 124.644 120.500 -0.004 0.000 2.438 84 R HA 0.489 4.833 4.340 0.008 0.000 0.287 84 R C -0.384 175.912 176.300 -0.005 0.000 1.077 84 R CA -0.501 55.597 56.100 -0.004 0.000 1.034 84 R CB 0.641 30.939 30.300 -0.003 0.000 0.993 84 R HN 0.777 nan 8.270 nan 0.000 0.459 85 I N 4.232 124.799 120.570 -0.005 0.000 2.775 85 I HA 0.045 4.220 4.170 0.008 0.000 0.290 85 I C 1.551 177.665 176.117 -0.006 0.000 1.203 85 I CA 1.933 63.229 61.300 -0.006 0.000 1.433 85 I CB 0.996 38.993 38.000 -0.006 0.000 1.354 85 I HN 0.979 nan 8.210 nan 0.000 0.579 86 G N 2.811 111.607 108.800 -0.006 0.000 2.176 86 G HA2 -0.242 3.723 3.960 0.008 0.000 0.253 86 G HA3 -0.242 3.723 3.960 0.008 0.000 0.253 86 G C 0.387 175.284 174.900 -0.005 0.000 0.979 86 G CA 0.231 45.328 45.100 -0.006 0.000 0.641 86 G HN 0.907 nan 8.290 nan 0.000 0.530 87 T N -1.828 112.723 114.554 -0.006 0.000 2.847 87 T HA 0.531 4.886 4.350 0.008 0.000 0.279 87 T C -0.159 174.537 174.700 -0.007 0.000 0.984 87 T CA 0.099 62.196 62.100 -0.006 0.000 0.988 87 T CB 2.051 70.915 68.868 -0.006 0.000 1.040 87 T HN 0.059 nan 8.240 nan 0.000 0.528 88 D N 0.730 121.126 120.400 -0.007 0.000 2.402 88 D HA 0.112 4.757 4.640 0.008 0.000 0.235 88 D C 1.356 177.650 176.300 -0.009 0.000 1.226 88 D CA -0.402 53.594 54.000 -0.008 0.000 0.918 88 D CB 0.676 41.472 40.800 -0.006 0.000 1.043 88 D HN 0.710 nan 8.370 nan 0.000 0.506 89 K N 2.130 122.522 120.400 -0.012 0.000 2.155 89 K HA -0.037 4.287 4.320 0.008 0.000 0.203 89 K C 1.848 178.438 176.600 -0.016 0.000 1.052 89 K CA 0.678 56.956 56.287 -0.015 0.000 0.948 89 K CB -0.200 32.287 32.500 -0.021 0.000 0.728 89 K HN 0.281 nan 8.250 nan 0.000 0.448 90 G N 2.493 111.284 108.800 -0.014 0.000 2.476 90 G HA2 -0.277 3.688 3.960 0.008 0.000 0.218 90 G HA3 -0.277 3.688 3.960 0.008 0.000 0.218 90 G C 1.405 176.304 174.900 -0.001 0.000 1.164 90 G CA 0.952 46.046 45.100 -0.009 0.000 0.768 90 G HN 0.313 nan 8.290 nan 0.000 0.560 91 K N -0.180 120.217 120.400 -0.005 0.000 2.097 91 K HA 0.119 4.444 4.320 0.008 0.000 0.205 91 K C 2.458 179.051 176.600 -0.013 0.000 1.050 91 K CA 0.699 56.980 56.287 -0.010 0.000 0.938 91 K CB -0.176 32.316 32.500 -0.012 0.000 0.718 91 K HN 0.336 nan 8.250 nan 0.000 0.442 92 I N 1.012 121.577 120.570 -0.009 0.000 2.226 92 I HA -0.278 3.897 4.170 0.008 0.000 0.245 92 I C 2.191 178.311 176.117 0.005 0.000 1.100 92 I CA 1.334 62.631 61.300 -0.005 0.000 1.374 92 I CB -0.233 37.764 38.000 -0.005 0.000 1.057 92 I HN 0.099 nan 8.210 nan 0.000 0.413 93 I N 0.338 120.914 120.570 0.009 0.000 2.353 93 I HA -0.251 3.924 4.170 0.008 0.000 0.248 93 I C 2.581 178.741 176.117 0.070 0.000 1.119 93 I CA 1.253 62.573 61.300 0.035 0.000 1.417 93 I CB -0.316 37.682 38.000 -0.003 0.000 1.078 93 I HN 0.241 nan 8.210 nan 0.000 0.421 94 E N 0.896 121.122 120.200 0.044 0.000 2.150 94 E HA -0.286 4.068 4.350 0.008 0.000 0.193 94 E C 2.004 178.573 176.600 -0.052 0.000 0.985 94 E CA 1.094 57.519 56.400 0.041 0.000 0.814 94 E CB 0.155 29.870 29.700 0.026 0.000 0.752 94 E HN 0.341 nan 8.360 nan 0.000 0.466 95 E N 0.622 120.789 120.200 -0.054 0.000 2.110 95 E HA -0.140 4.215 4.350 0.008 0.000 0.193 95 E C 1.689 178.255 176.600 -0.056 0.000 0.988 95 E CA 1.484 57.833 56.400 -0.085 0.000 0.804 95 E CB -0.292 29.377 29.700 -0.053 0.000 0.745 95 E HN 0.297 nan 8.360 nan 0.000 0.458 96 A N 0.124 122.944 122.820 -0.000 0.000 1.898 96 A HA -0.097 4.228 4.320 0.008 0.000 0.216 96 A C 2.493 180.099 177.584 0.036 0.000 1.181 96 A CA 1.557 53.611 52.037 0.027 0.000 0.620 96 A CB -0.713 18.325 19.000 0.063 0.000 0.819 96 A HN 0.199 nan 8.150 nan 0.000 0.442 97 V N 0.185 120.142 119.914 0.072 0.000 2.307 97 V HA -0.260 3.865 4.120 0.008 0.000 0.245 97 V C 2.523 178.673 176.094 0.093 0.000 1.045 97 V CA 2.360 64.729 62.300 0.115 0.000 1.024 97 V CB -0.658 31.309 31.823 0.241 0.000 0.651 97 V HN 0.674 nan 8.190 nan 0.000 0.449 98 K N -0.023 120.296 120.400 -0.135 0.000 2.063 98 K HA -0.244 4.081 4.320 0.008 0.000 0.208 98 K C 2.128 178.670 176.600 -0.097 0.000 1.048 98 K CA 1.939 57.996 56.287 -0.383 0.000 0.928 98 K CB -0.107 31.938 32.500 -0.758 0.000 0.713 98 K HN 0.571 nan 8.250 nan 0.000 0.442 99 E N -0.228 119.936 120.200 -0.060 0.000 2.047 99 E HA -0.182 4.172 4.350 0.008 0.000 0.191 99 E C 1.979 178.594 176.600 0.026 0.000 0.987 99 E CA 1.059 57.452 56.400 -0.011 0.000 0.799 99 E CB -0.125 29.570 29.700 -0.009 0.000 0.752 99 E HN 0.428 nan 8.360 nan 0.000 0.449 100 A N 0.852 123.690 122.820 0.029 0.000 1.883 100 A HA -0.179 4.146 4.320 0.008 0.000 0.217 100 A C 2.500 180.113 177.584 0.049 0.000 1.186 100 A CA 1.380 53.434 52.037 0.029 0.000 0.624 100 A CB -0.810 18.194 19.000 0.006 0.000 0.822 100 A HN 0.136 nan 8.150 nan 0.000 0.444 101 V N -0.152 119.823 119.914 0.101 0.000 2.343 101 V HA -0.231 3.893 4.120 0.008 0.000 0.247 101 V C 2.891 179.074 176.094 0.148 0.000 1.051 101 V CA 2.401 64.789 62.300 0.146 0.000 1.036 101 V CB -0.729 31.275 31.823 0.302 0.000 0.654 101 V HN 0.732 nan 8.190 nan 0.000 0.451 102 S N -0.426 115.358 115.700 0.140 0.000 2.368 102 S HA -0.252 4.223 4.470 0.008 0.000 0.225 102 S C 1.922 176.581 174.600 0.098 0.000 1.030 102 S CA 2.006 60.281 58.200 0.125 0.000 0.999 102 S CB -0.283 62.969 63.200 0.087 0.000 0.844 102 S HN 0.728 nan 8.310 nan 0.000 0.459 103 E N 0.299 120.546 120.200 0.078 0.000 2.110 103 E HA -0.068 4.287 4.350 0.008 0.000 0.193 103 E C 1.963 178.629 176.600 0.109 0.000 0.988 103 E CA 1.058 57.505 56.400 0.078 0.000 0.804 103 E CB -0.142 29.595 29.700 0.063 0.000 0.745 103 E HN 0.433 nan 8.360 nan 0.000 0.458 104 I N 0.832 121.460 120.570 0.097 0.000 2.335 104 I HA -0.226 3.948 4.170 0.008 0.000 0.251 104 I C 1.947 178.158 176.117 0.158 0.000 1.129 104 I CA 1.380 62.751 61.300 0.117 0.000 1.402 104 I CB -0.651 37.339 38.000 -0.018 0.000 1.069 104 I HN 0.191 nan 8.210 nan 0.000 0.424 105 L N 0.353 121.637 121.223 0.102 0.000 2.599 105 L HA -0.008 4.337 4.340 0.008 0.000 0.230 105 L C 0.454 177.358 176.870 0.057 0.000 1.141 105 L CA 0.103 54.979 54.840 0.060 0.000 0.877 105 L CB -0.271 41.830 42.059 0.070 0.000 1.009 105 L HN 0.091 nan 8.230 nan 0.000 0.447 106 E N 1.586 121.830 120.200 0.073 0.000 2.223 106 E HA 0.198 4.552 4.350 0.008 0.000 0.282 106 E C 0.252 176.850 176.600 -0.003 0.000 1.046 106 E CA -0.017 56.407 56.400 0.040 0.000 0.857 106 E CB 1.064 30.789 29.700 0.043 0.000 1.055 106 E HN 0.059 nan 8.360 nan 0.000 0.409 107 T N -1.707 112.831 114.554 -0.027 0.000 2.888 107 T HA 0.220 4.575 4.350 0.008 0.000 0.284 107 T C 0.957 175.627 174.700 -0.050 0.000 1.017 107 T CA -0.770 61.292 62.100 -0.064 0.000 1.022 107 T CB 1.353 70.178 68.868 -0.073 0.000 1.013 107 T HN 0.247 nan 8.240 nan 0.000 0.465 108 S N 1.229 116.891 115.700 -0.065 0.000 2.711 108 S HA 0.056 4.531 4.470 0.008 0.000 0.237 108 S C 0.617 175.197 174.600 -0.034 0.000 0.971 108 S CA -0.174 57.998 58.200 -0.048 0.000 0.964 108 S CB -0.640 62.526 63.200 -0.057 0.000 0.775 108 S HN 0.740 nan 8.310 nan 0.000 0.540 109 R N 0.392 120.873 120.500 -0.032 0.000 2.603 109 R HA 0.302 4.647 4.340 0.008 0.000 0.280 109 R C -1.129 175.160 176.300 -0.019 0.000 1.185 109 R CA -0.381 55.705 56.100 -0.022 0.000 1.039 109 R CB 1.360 31.644 30.300 -0.026 0.000 1.247 109 R HN 0.231 nan 8.270 nan 0.000 0.413 110 R N 2.913 123.409 120.500 -0.007 0.000 2.500 110 R HA 0.534 4.879 4.340 0.008 0.000 0.277 110 R C -0.230 176.067 176.300 -0.004 0.000 1.026 110 R CA -0.481 55.618 56.100 -0.003 0.000 1.058 110 R CB 1.087 31.395 30.300 0.012 0.000 1.078 110 R HN 0.453 nan 8.270 nan 0.000 0.509 111 I N 1.636 122.200 120.570 -0.010 0.000 2.439 111 I HA 0.081 4.256 4.170 0.008 0.000 0.285 111 I C -0.629 175.483 176.117 -0.009 0.000 1.021 111 I CA -0.589 60.708 61.300 -0.006 0.000 1.091 111 I CB 1.913 39.908 38.000 -0.007 0.000 1.242 111 I HN 0.355 nan 8.210 nan 0.000 0.439 112 D N 6.538 126.941 120.400 0.004 0.000 2.441 112 D HA 0.090 4.735 4.640 0.008 0.000 0.221 112 D C 0.758 177.064 176.300 0.010 0.000 1.156 112 D CA -0.350 53.659 54.000 0.015 0.000 0.896 112 D CB 1.249 42.065 40.800 0.027 0.000 1.028 112 D HN 0.370 nan 8.370 nan 0.000 0.509 113 L N 5.007 126.243 121.223 0.022 0.000 1.989 113 L HA -0.154 4.191 4.340 0.008 0.000 0.211 113 L C 1.938 178.767 176.870 -0.069 0.000 1.071 113 L CA 1.771 56.611 54.840 -0.001 0.000 0.749 113 L CB -0.454 41.669 42.059 0.107 0.000 0.890 113 L HN 0.524 nan 8.230 nan 0.000 0.431 114 I N -0.612 120.007 120.570 0.081 0.000 2.179 114 I HA -0.273 3.901 4.170 0.008 0.000 0.242 114 I C 2.482 178.627 176.117 0.047 0.000 1.088 114 I CA 1.459 62.819 61.300 0.099 0.000 1.357 114 I CB -0.392 37.759 38.000 0.251 0.000 1.051 114 I HN 0.343 nan 8.210 nan 0.000 0.409 115 E N 1.212 121.438 120.200 0.043 0.000 2.085 115 E HA -0.260 4.095 4.350 0.008 0.000 0.194 115 E C 2.004 178.585 176.600 -0.031 0.000 0.994 115 E CA 1.588 58.003 56.400 0.025 0.000 0.801 115 E CB -0.103 29.616 29.700 0.031 0.000 0.743 115 E HN 0.329 nan 8.360 nan 0.000 0.453 116 E N 0.026 120.168 120.200 -0.098 0.000 2.106 116 E HA -0.105 4.250 4.350 0.008 0.000 0.192 116 E C 2.313 178.724 176.600 -0.315 0.000 0.984 116 E CA 1.095 57.415 56.400 -0.133 0.000 0.806 116 E CB -0.207 29.435 29.700 -0.096 0.000 0.750 116 E HN 0.470 nan 8.360 nan 0.000 0.458 117 I N 0.391 120.601 120.570 -0.599 0.000 2.286 117 I HA -0.210 3.964 4.170 0.008 0.000 0.245 117 I C 2.577 178.575 176.117 -0.198 0.000 1.104 117 I CA 0.817 61.689 61.300 -0.713 0.000 1.397 117 I CB -0.237 37.144 38.000 -1.032 0.000 1.072 117 I HN -0.032 nan 8.210 nan 0.000 0.417 118 R N 1.541 122.023 120.500 -0.031 0.000 2.091 118 R HA -0.180 4.164 4.340 0.008 0.000 0.238 118 R C 2.246 178.587 176.300 0.069 0.000 1.136 118 R CA 1.643 57.815 56.100 0.121 0.000 0.959 118 R CB -0.264 30.131 30.300 0.160 0.000 0.856 118 R HN 0.459 nan 8.270 nan 0.000 0.437 119 K N 0.017 120.440 120.400 0.039 0.000 2.432 119 K HA 0.139 4.464 4.320 0.008 0.000 0.196 119 K C 0.327 176.963 176.600 0.061 0.000 1.038 119 K CA 0.591 56.906 56.287 0.046 0.000 0.986 119 K CB 0.336 32.859 32.500 0.039 0.000 0.782 119 K HN -0.011 nan 8.250 nan 0.000 0.485 120 A N 2.228 125.095 122.820 0.078 0.000 2.316 120 A HA 0.122 4.446 4.320 0.008 0.000 0.284 120 A C -0.593 177.052 177.584 0.102 0.000 1.115 120 A CA -0.577 51.533 52.037 0.121 0.000 0.812 120 A CB 0.457 19.613 19.000 0.259 0.000 1.064 120 A HN 0.413 nan 8.150 nan 0.000 0.489 121 E N 1.852 122.101 120.200 0.081 0.000 2.493 121 E HA 0.030 4.385 4.350 0.008 0.000 0.255 121 E C -0.289 176.356 176.600 0.075 0.000 0.999 121 E CA -0.192 56.246 56.400 0.063 0.000 0.934 121 E CB 0.383 30.108 29.700 0.042 0.000 0.940 121 E HN 0.348 nan 8.360 nan 0.000 0.473 122 K N 5.025 125.469 120.400 0.073 0.000 2.295 122 K HA 0.257 4.582 4.320 0.008 0.000 0.270 122 K C -2.208 174.420 176.600 0.047 0.000 1.011 122 K CA -1.860 54.474 56.287 0.078 0.000 0.953 122 K CB 0.187 32.734 32.500 0.079 0.000 0.956 122 K HN 0.452 nan 8.250 nan 0.000 0.477 123 P HA 0.155 nan 4.420 nan 0.000 0.282 123 P C -0.987 176.365 177.300 0.088 0.000 1.249 123 P CA -0.473 62.668 63.100 0.069 0.000 0.806 123 P CB 0.319 32.046 31.700 0.044 0.000 0.984 124 Y N 2.250 122.539 120.300 -0.018 0.000 2.436 124 Y HA 0.317 4.870 4.550 0.005 0.000 0.343 124 Y C -0.496 175.386 175.900 -0.031 0.000 1.008 124 Y CA -0.109 57.969 58.100 -0.037 0.000 1.241 124 Y CB 0.492 38.908 38.460 -0.074 0.000 1.153 124 Y HN 0.039 nan 8.280 nan 0.000 0.521 125 V N 8.778 128.510 119.914 -0.303 0.000 2.370 125 V HA 0.316 4.440 4.120 0.008 0.000 0.279 125 V C -0.089 175.841 176.094 -0.273 0.000 1.029 125 V CA -0.686 61.500 62.300 -0.191 0.000 0.870 125 V CB 0.936 32.675 31.823 -0.140 0.000 0.984 125 V HN 0.612 nan 8.190 nan 0.000 0.451 126 I N 5.708 126.204 120.570 -0.124 0.000 2.362 126 I HA 0.484 4.659 4.170 0.008 0.000 0.289 126 I C -0.144 175.859 176.117 -0.190 0.000 0.994 126 I CA -0.295 60.888 61.300 -0.195 0.000 1.158 126 I CB 1.686 39.602 38.000 -0.139 0.000 1.315 126 I HN 0.551 nan 8.210 nan 0.000 0.451 127 M N 6.612 126.042 119.600 -0.284 0.000 2.238 127 M HA 0.525 5.010 4.480 0.008 0.000 0.350 127 M C -1.619 174.459 176.300 -0.371 0.000 1.138 127 M CA -0.295 54.897 55.300 -0.181 0.000 1.040 127 M CB 1.124 33.651 32.600 -0.122 0.000 1.639 127 M HN 0.347 nan 8.290 nan 0.000 0.451 128 F N 4.392 124.272 119.950 -0.116 0.000 2.421 128 F HA 0.630 5.162 4.527 0.008 0.000 0.337 128 F C 0.018 175.675 175.800 -0.239 0.000 1.105 128 F CA -0.632 57.268 58.000 -0.167 0.000 1.049 128 F CB 1.640 40.541 39.000 -0.167 0.000 1.139 128 F HN 0.406 nan 8.300 nan 0.000 0.479 129 V N 0.146 119.933 119.914 -0.212 0.000 2.914 129 V HA 1.093 5.217 4.120 0.008 0.000 0.314 129 V C -0.392 175.209 176.094 -0.820 0.000 1.084 129 V CA -0.747 61.225 62.300 -0.546 0.000 0.963 129 V CB 1.316 32.748 31.823 -0.653 0.000 1.025 129 V HN 1.162 nan 8.190 nan 0.000 0.432 130 G N 1.002 109.087 108.800 -1.191 0.000 2.352 130 G HA2 0.399 4.364 3.960 0.008 0.000 0.305 130 G HA3 0.399 4.364 3.960 0.008 0.000 0.305 130 G C -1.542 173.180 174.900 -0.297 0.000 1.537 130 G CA -0.885 43.744 45.100 -0.785 0.000 0.959 130 G HN 0.821 nan 8.290 nan 0.000 0.668 131 F N 0.948 120.999 119.950 0.168 0.000 2.382 131 F HA 0.417 4.949 4.527 0.009 0.000 0.331 131 F C 1.262 177.099 175.800 0.061 0.000 1.121 131 F CA -0.616 57.501 58.000 0.195 0.000 1.183 131 F CB 0.878 40.011 39.000 0.222 0.000 1.207 131 F HN 0.290 nan 8.300 nan 0.000 0.555 132 N N 0.953 119.807 118.700 0.257 0.000 2.395 132 N HA 0.211 4.956 4.740 0.008 0.000 0.246 132 N C 1.046 176.624 175.510 0.113 0.000 1.246 132 N CA 1.236 54.363 53.050 0.129 0.000 0.879 132 N CB 0.598 39.151 38.487 0.109 0.000 1.098 132 N HN 0.860 nan 8.380 nan 0.000 0.444 133 G N -0.363 108.470 108.800 0.056 0.000 2.195 133 G HA2 -0.336 3.629 3.960 0.008 0.000 0.246 133 G HA3 -0.336 3.629 3.960 0.008 0.000 0.246 133 G C 0.913 175.832 174.900 0.032 0.000 0.984 133 G CA 0.678 45.803 45.100 0.042 0.000 0.633 133 G HN 0.682 nan 8.290 nan 0.000 0.525 134 S N -0.033 115.681 115.700 0.024 0.000 2.522 134 S HA 0.392 4.867 4.470 0.008 0.000 0.227 134 S C 2.237 176.807 174.600 -0.050 0.000 0.986 134 S CA 1.449 59.641 58.200 -0.013 0.000 0.929 134 S CB 0.114 63.270 63.200 -0.072 0.000 0.769 134 S HN 2.393 nan 8.310 nan 0.000 0.529 135 G N 1.685 110.452 108.800 -0.055 0.000 2.132 135 G HA2 -0.317 3.648 3.960 0.008 0.000 0.234 135 G HA3 -0.317 3.648 3.960 0.008 0.000 0.234 135 G C 0.625 175.449 174.900 -0.128 0.000 0.989 135 G CA 0.499 45.552 45.100 -0.079 0.000 0.676 135 G HN 0.523 nan 8.290 nan 0.000 0.522 136 K N -0.302 120.009 120.400 -0.148 0.000 2.034 136 K HA -0.186 4.139 4.320 0.008 0.000 0.214 136 K C 2.578 179.017 176.600 -0.268 0.000 1.051 136 K CA 2.382 58.543 56.287 -0.209 0.000 0.931 136 K CB -0.347 32.040 32.500 -0.189 0.000 0.715 136 K HN 0.421 nan 8.250 nan 0.000 0.446 137 T N 0.117 114.540 114.554 -0.218 0.000 2.708 137 T HA -0.108 4.247 4.350 0.008 0.000 0.266 137 T C 1.831 176.373 174.700 -0.263 0.000 1.037 137 T CA 1.917 63.873 62.100 -0.241 0.000 1.146 137 T CB -0.444 68.306 68.868 -0.197 0.000 0.865 137 T HN 0.377 nan 8.240 nan 0.000 0.435 138 T N 1.914 116.330 114.554 -0.230 0.000 2.746 138 T HA -0.105 4.249 4.350 0.008 0.000 0.267 138 T C 2.287 176.879 174.700 -0.180 0.000 1.039 138 T CA 1.558 63.536 62.100 -0.203 0.000 1.142 138 T CB -0.765 68.018 68.868 -0.142 0.000 0.866 138 T HN 0.390 nan 8.240 nan 0.000 0.444 139 T N 2.232 116.665 114.554 -0.203 0.000 2.720 139 T HA -0.014 4.341 4.350 0.008 0.000 0.268 139 T C 1.968 176.499 174.700 -0.282 0.000 1.037 139 T CA 0.990 62.961 62.100 -0.214 0.000 1.144 139 T CB -0.447 68.299 68.868 -0.204 0.000 0.864 139 T HN 0.333 nan 8.240 nan 0.000 0.444 140 I N 1.201 121.525 120.570 -0.411 0.000 2.179 140 I HA -0.175 4.000 4.170 0.008 0.000 0.242 140 I C 2.915 178.910 176.117 -0.202 0.000 1.088 140 I CA 1.054 62.057 61.300 -0.495 0.000 1.357 140 I CB -0.502 37.103 38.000 -0.657 0.000 1.051 140 I HN 0.193 nan 8.210 nan 0.000 0.409 141 A N 0.992 123.746 122.820 -0.110 0.000 1.892 141 A HA -0.266 4.058 4.320 0.008 0.000 0.218 141 A C 2.316 180.009 177.584 0.180 0.000 1.188 141 A CA 1.925 54.010 52.037 0.079 0.000 0.631 141 A CB -0.551 18.561 19.000 0.186 0.000 0.822 141 A HN 0.338 nan 8.150 nan 0.000 0.447 142 K N -1.081 119.376 120.400 0.096 0.000 2.097 142 K HA -0.104 4.221 4.320 0.008 0.000 0.206 142 K C 1.911 178.570 176.600 0.098 0.000 1.049 142 K CA 1.343 57.726 56.287 0.159 0.000 0.933 142 K CB -0.350 32.146 32.500 -0.007 0.000 0.717 142 K HN 0.384 nan 8.250 nan 0.000 0.442 143 L N 1.106 122.296 121.223 -0.056 0.000 2.093 143 L HA -0.075 4.269 4.340 0.008 0.000 0.208 143 L C 2.199 179.140 176.870 0.119 0.000 1.085 143 L CA 1.555 56.337 54.840 -0.097 0.000 0.755 143 L CB -0.639 41.308 42.059 -0.187 0.000 0.904 143 L HN 0.112 nan 8.230 nan 0.000 0.435 144 A N -0.260 122.621 122.820 0.102 0.000 1.883 144 A HA -0.318 4.007 4.320 0.008 0.000 0.217 144 A C 2.203 179.889 177.584 0.169 0.000 1.186 144 A CA 2.076 54.194 52.037 0.135 0.000 0.624 144 A CB -1.090 17.965 19.000 0.092 0.000 0.822 144 A HN 0.612 nan 8.150 nan 0.000 0.444 145 N N -1.466 117.340 118.700 0.177 0.000 2.043 145 N HA -0.236 4.509 4.740 0.008 0.000 0.193 145 N C 1.469 177.113 175.510 0.223 0.000 1.037 145 N CA 2.137 55.273 53.050 0.143 0.000 0.851 145 N CB -0.486 38.080 38.487 0.132 0.000 1.027 145 N HN 0.660 nan 8.380 nan 0.000 0.422 146 W N 0.922 122.286 121.300 0.106 0.000 2.335 146 W HA -0.085 4.578 4.660 0.006 0.000 0.311 146 W C 1.923 178.600 176.519 0.264 0.000 1.213 146 W CA 1.378 58.831 57.345 0.180 0.000 1.274 146 W CB -0.432 29.080 29.460 0.088 0.000 1.148 146 W HN 0.101 nan 8.180 nan 0.000 0.498 147 L N 0.509 122.020 121.223 0.481 0.000 2.042 147 L HA -0.267 4.078 4.340 0.008 0.000 0.210 147 L C 2.611 179.651 176.870 0.283 0.000 1.076 147 L CA 1.899 56.971 54.840 0.386 0.000 0.749 147 L CB -0.964 41.298 42.059 0.339 0.000 0.893 147 L HN -0.020 nan 8.230 nan 0.000 0.432 148 K N 0.050 120.562 120.400 0.187 0.000 2.057 148 K HA -0.154 4.170 4.320 0.008 0.000 0.206 148 K C 1.816 178.419 176.600 0.005 0.000 1.050 148 K CA 1.362 57.707 56.287 0.097 0.000 0.935 148 K CB 0.035 32.571 32.500 0.060 0.000 0.715 148 K HN 0.228 nan 8.250 nan 0.000 0.439 149 N N 0.354 119.042 118.700 -0.018 0.000 2.443 149 N HA -0.126 4.619 4.740 0.008 0.000 0.184 149 N C 0.501 175.820 175.510 -0.318 0.000 1.037 149 N CA 1.081 54.043 53.050 -0.146 0.000 0.896 149 N CB -0.116 38.288 38.487 -0.139 0.000 0.959 149 N HN 0.327 nan 8.380 nan 0.000 0.442 150 H N -1.682 117.224 119.070 -0.273 0.000 2.520 150 H HA 0.369 4.929 4.556 0.007 0.000 0.284 150 H C 1.180 176.249 175.328 -0.433 0.000 1.037 150 H CA 0.424 56.267 56.048 -0.342 0.000 1.168 150 H CB 0.329 29.824 29.762 -0.445 0.000 1.497 150 H HN 0.201 nan 8.280 nan 0.000 0.547 151 G N -0.338 108.285 108.800 -0.296 0.000 2.163 151 G HA2 -0.235 3.730 3.960 0.008 0.000 0.213 151 G HA3 -0.235 3.730 3.960 0.008 0.000 0.213 151 G C -0.278 174.337 174.900 -0.476 0.000 0.991 151 G CA -0.450 44.399 45.100 -0.417 0.000 0.653 151 G HN 0.171 nan 8.290 nan 0.000 0.518 152 F N 2.172 122.119 119.950 -0.004 0.000 2.450 152 F HA 0.670 5.200 4.527 0.006 0.000 0.332 152 F C 1.005 176.821 175.800 0.027 0.000 1.093 152 F CA -0.494 57.516 58.000 0.017 0.000 1.003 152 F CB 1.891 40.912 39.000 0.035 0.000 1.151 152 F HN 0.214 nan 8.300 nan 0.000 0.474 153 S N 1.404 117.235 115.700 0.218 0.000 2.586 153 S HA 0.829 5.304 4.470 0.008 0.000 0.274 153 S C -0.766 173.927 174.600 0.155 0.000 1.281 153 S CA -0.643 57.642 58.200 0.142 0.000 1.035 153 S CB 1.527 64.787 63.200 0.099 0.000 0.962 153 S HN 0.422 nan 8.310 nan 0.000 0.512 154 V N 2.109 122.097 119.914 0.123 0.000 2.808 154 V HA 0.655 4.780 4.120 0.008 0.000 0.308 154 V C -0.667 175.483 176.094 0.093 0.000 1.099 154 V CA -0.777 61.593 62.300 0.117 0.000 0.920 154 V CB 1.828 33.724 31.823 0.122 0.000 1.014 154 V HN 0.890 nan 8.190 nan 0.000 0.425 155 V N 5.962 125.929 119.914 0.088 0.000 2.769 155 V HA 0.674 4.799 4.120 0.008 0.000 0.312 155 V C -0.830 175.290 176.094 0.043 0.000 1.061 155 V CA -0.538 61.801 62.300 0.064 0.000 0.931 155 V CB 2.084 33.957 31.823 0.083 0.000 1.010 155 V HN 0.764 nan 8.190 nan 0.000 0.433 156 I N 5.296 125.872 120.570 0.011 0.000 2.404 156 I HA 0.652 4.827 4.170 0.008 0.000 0.293 156 I C 0.358 176.455 176.117 -0.033 0.000 0.992 156 I CA -0.557 60.738 61.300 -0.008 0.000 1.149 156 I CB 1.832 39.815 38.000 -0.028 0.000 1.315 156 I HN 0.747 nan 8.210 nan 0.000 0.446 157 A N 5.214 128.016 122.820 -0.030 0.000 2.276 157 A HA 0.700 5.025 4.320 0.008 0.000 0.300 157 A C 0.318 177.859 177.584 -0.072 0.000 1.235 157 A CA -0.487 51.515 52.037 -0.059 0.000 0.867 157 A CB 0.606 19.578 19.000 -0.046 0.000 1.137 157 A HN 0.817 nan 8.150 nan 0.000 0.527 158 A N 2.954 125.718 122.820 -0.094 0.000 3.004 158 A HA 0.453 4.778 4.320 0.008 0.000 0.286 158 A C 0.868 178.388 177.584 -0.106 0.000 1.632 158 A CA -0.109 51.872 52.037 -0.093 0.000 1.339 158 A CB -0.604 18.345 19.000 -0.085 0.000 1.136 158 A HN 0.744 nan 8.150 nan 0.000 0.577 159 S N 0.450 116.100 115.700 -0.083 0.000 2.605 159 S HA 0.010 4.485 4.470 0.008 0.000 0.217 159 S C 0.525 175.095 174.600 -0.050 0.000 0.958 159 S CA -0.022 58.132 58.200 -0.076 0.000 0.919 159 S CB -0.082 63.090 63.200 -0.047 0.000 0.780 159 S HN 0.739 nan 8.310 nan 0.000 0.507 160 D N 2.581 122.951 120.400 -0.050 0.000 2.619 160 D HA 0.097 4.742 4.640 0.008 0.000 0.224 160 D C 1.417 177.692 176.300 -0.042 0.000 1.133 160 D CA -0.012 53.977 54.000 -0.019 0.000 1.017 160 D CB 0.152 40.938 40.800 -0.023 0.000 1.077 160 D HN 0.288 nan 8.370 nan 0.000 0.503 161 T N -1.366 113.131 114.554 -0.095 0.000 3.035 161 T HA -0.066 4.288 4.350 0.008 0.000 0.268 161 T C 1.412 175.773 174.700 -0.564 0.000 1.109 161 T CA 0.502 62.414 62.100 -0.313 0.000 1.119 161 T CB -0.353 68.253 68.868 -0.437 0.000 0.900 161 T HN 0.181 nan 8.240 nan 0.000 0.503 162 F N 1.071 120.880 119.950 -0.236 0.000 2.695 162 F HA 0.450 4.982 4.527 0.008 0.000 0.303 162 F C 1.232 177.047 175.800 0.024 0.000 1.091 162 F CA -0.695 57.123 58.000 -0.302 0.000 1.300 162 F CB 0.288 39.172 39.000 -0.193 0.000 1.071 162 F HN -0.132 nan 8.300 nan 0.000 0.578 163 R N 0.298 120.895 120.500 0.161 0.000 2.423 163 R HA 0.430 4.775 4.340 0.008 0.000 0.293 163 R C 1.116 177.495 176.300 0.133 0.000 1.196 163 R CA -0.190 56.005 56.100 0.160 0.000 1.262 163 R CB 0.808 31.164 30.300 0.093 0.000 1.116 163 R HN 0.124 nan 8.270 nan 0.000 0.566 164 A N 1.958 124.900 122.820 0.204 0.000 1.972 164 A HA -0.095 4.230 4.320 0.008 0.000 0.219 164 A C 2.067 179.690 177.584 0.066 0.000 1.169 164 A CA 1.798 53.920 52.037 0.142 0.000 0.635 164 A CB -0.453 18.626 19.000 0.131 0.000 0.810 164 A HN 0.748 nan 8.150 nan 0.000 0.446 165 G N -0.335 108.500 108.800 0.058 0.000 2.433 165 G HA2 -0.029 3.936 3.960 0.008 0.000 0.216 165 G HA3 -0.029 3.936 3.960 0.008 0.000 0.216 165 G C 1.771 176.675 174.900 0.007 0.000 1.186 165 G CA 1.490 46.607 45.100 0.029 0.000 0.779 165 G HN 0.801 nan 8.290 nan 0.000 0.543 166 A N 0.575 123.398 122.820 0.005 0.000 1.933 166 A HA 0.069 4.393 4.320 0.008 0.000 0.218 166 A C 2.416 179.970 177.584 -0.050 0.000 1.175 166 A CA 1.264 53.281 52.037 -0.033 0.000 0.628 166 A CB -0.328 18.655 19.000 -0.028 0.000 0.814 166 A HN 0.396 nan 8.150 nan 0.000 0.444 167 I N -0.651 119.906 120.570 -0.022 0.000 2.226 167 I HA -0.252 3.923 4.170 0.008 0.000 0.245 167 I C 2.533 178.635 176.117 -0.024 0.000 1.100 167 I CA 1.538 62.821 61.300 -0.028 0.000 1.374 167 I CB -0.472 37.523 38.000 -0.009 0.000 1.057 167 I HN 0.430 nan 8.210 nan 0.000 0.413 168 E N 0.409 120.605 120.200 -0.007 0.000 2.058 168 E HA -0.315 4.039 4.350 0.008 0.000 0.194 168 E C 2.175 178.773 176.600 -0.003 0.000 0.997 168 E CA 1.397 57.798 56.400 0.002 0.000 0.801 168 E CB -0.161 29.546 29.700 0.012 0.000 0.746 168 E HN 0.473 nan 8.360 nan 0.000 0.450 169 Q N 0.768 120.549 119.800 -0.031 0.000 2.030 169 Q HA -0.235 4.109 4.340 0.008 0.000 0.204 169 Q C 2.416 178.328 176.000 -0.145 0.000 0.986 169 Q CA 1.380 57.138 55.803 -0.075 0.000 0.843 169 Q CB -0.219 28.432 28.738 -0.145 0.000 0.904 169 Q HN 0.231 nan 8.270 nan 0.000 0.420 170 L N 1.445 122.571 121.223 -0.161 0.000 2.021 170 L HA -0.237 4.108 4.340 0.008 0.000 0.215 170 L C 1.958 178.809 176.870 -0.031 0.000 1.074 170 L CA 2.176 56.931 54.840 -0.142 0.000 0.760 170 L CB -0.460 41.530 42.059 -0.114 0.000 0.889 170 L HN 0.292 nan 8.230 nan 0.000 0.433 171 E N -0.895 119.302 120.200 -0.005 0.000 2.106 171 E HA -0.202 4.152 4.350 0.008 0.000 0.192 171 E C 1.986 178.629 176.600 0.071 0.000 0.984 171 E CA 1.219 57.635 56.400 0.026 0.000 0.806 171 E CB -0.106 29.602 29.700 0.014 0.000 0.750 171 E HN 0.643 nan 8.360 nan 0.000 0.458 172 E N 0.312 120.575 120.200 0.104 0.000 2.058 172 E HA -0.203 4.152 4.350 0.008 0.000 0.194 172 E C 2.049 178.774 176.600 0.209 0.000 0.997 172 E CA 1.097 57.586 56.400 0.148 0.000 0.801 172 E CB -0.231 29.578 29.700 0.180 0.000 0.746 172 E HN 0.493 nan 8.360 nan 0.000 0.450 173 H N 0.031 119.138 119.070 0.062 0.000 2.353 173 H HA -0.046 4.515 4.556 0.008 0.000 0.300 173 H C 2.225 177.615 175.328 0.103 0.000 1.090 173 H CA 0.765 56.892 56.048 0.132 0.000 1.327 173 H CB 0.019 29.863 29.762 0.136 0.000 1.383 173 H HN 0.195 nan 8.280 nan 0.000 0.508 174 A N 1.308 124.241 122.820 0.189 0.000 1.969 174 A HA -0.180 4.145 4.320 0.008 0.000 0.218 174 A C 2.265 179.884 177.584 0.057 0.000 1.169 174 A CA 1.585 53.681 52.037 0.098 0.000 0.635 174 A CB -0.285 18.749 19.000 0.056 0.000 0.810 174 A HN 0.214 nan 8.150 nan 0.000 0.445 175 K N 0.291 120.726 120.400 0.059 0.000 2.009 175 K HA -0.155 4.170 4.320 0.008 0.000 0.210 175 K C 2.191 178.799 176.600 0.014 0.000 1.049 175 K CA 1.896 58.203 56.287 0.032 0.000 0.929 175 K CB -0.320 32.202 32.500 0.036 0.000 0.714 175 K HN 0.401 nan 8.250 nan 0.000 0.440 176 R N 0.627 121.137 120.500 0.017 0.000 2.152 176 R HA -0.077 4.268 4.340 0.008 0.000 0.232 176 R C 1.748 177.996 176.300 -0.087 0.000 1.117 176 R CA 1.769 57.851 56.100 -0.030 0.000 0.981 176 R CB -0.304 29.980 30.300 -0.027 0.000 0.870 176 R HN 0.576 nan 8.270 nan 0.000 0.451 177 I N -4.517 116.008 120.570 -0.075 0.000 4.082 177 I HA 0.443 4.618 4.170 0.008 0.000 0.337 177 I C 0.569 176.657 176.117 -0.048 0.000 1.352 177 I CA 0.250 61.483 61.300 -0.113 0.000 1.097 177 I CB 1.016 38.926 38.000 -0.149 0.000 1.048 177 I HN 0.140 nan 8.210 nan 0.000 0.393 178 G N 2.570 111.358 108.800 -0.021 0.000 2.225 178 G HA2 -0.183 3.782 3.960 0.008 0.000 0.264 178 G HA3 -0.183 3.782 3.960 0.008 0.000 0.264 178 G C -0.036 174.871 174.900 0.012 0.000 1.060 178 G CA 0.282 45.379 45.100 -0.005 0.000 0.833 178 G HN 0.990 nan 8.290 nan 0.000 0.498 179 V N -2.789 117.138 119.914 0.022 0.000 2.680 179 V HA 0.885 5.010 4.120 0.008 0.000 0.309 179 V C 0.231 176.341 176.094 0.027 0.000 1.052 179 V CA -1.141 61.179 62.300 0.034 0.000 0.908 179 V CB 1.917 33.767 31.823 0.046 0.000 1.001 179 V HN 0.513 nan 8.190 nan 0.000 0.431 180 K N 3.201 123.616 120.400 0.026 0.000 2.270 180 K HA 0.635 4.960 4.320 0.008 0.000 0.276 180 K C -1.063 175.525 176.600 -0.020 0.000 1.023 180 K CA -0.440 55.848 56.287 0.000 0.000 0.955 180 K CB 1.488 33.987 32.500 -0.002 0.000 0.975 180 K HN 0.737 nan 8.250 nan 0.000 0.471 181 V N 5.864 125.755 119.914 -0.037 0.000 2.384 181 V HA 0.306 4.431 4.120 0.008 0.000 0.287 181 V C -0.207 175.839 176.094 -0.080 0.000 1.020 181 V CA -0.936 61.334 62.300 -0.050 0.000 0.850 181 V CB 1.338 33.140 31.823 -0.034 0.000 0.987 181 V HN 0.680 nan 8.190 nan 0.000 0.436 182 I N 5.886 126.396 120.570 -0.100 0.000 2.342 182 I HA 0.518 4.693 4.170 0.008 0.000 0.291 182 I C 0.088 176.147 176.117 -0.096 0.000 1.010 182 I CA -0.193 61.039 61.300 -0.113 0.000 1.308 182 I CB 1.232 39.151 38.000 -0.135 0.000 1.400 182 I HN 0.803 nan 8.210 nan 0.000 0.488 183 K N 5.103 125.476 120.400 -0.045 0.000 2.536 183 K HA 0.615 4.940 4.320 0.008 0.000 0.269 183 K C -1.236 175.439 176.600 0.125 0.000 0.965 183 K CA -0.864 55.395 56.287 -0.048 0.000 0.860 183 K CB 2.414 34.898 32.500 -0.027 0.000 1.423 183 K HN 0.534 nan 8.250 nan 0.000 0.438 184 H N -0.059 118.982 119.070 -0.049 0.000 3.664 184 H HA 0.381 4.941 4.556 0.007 0.000 0.282 184 H C -0.164 175.138 175.328 -0.044 0.000 1.666 184 H CA -1.506 54.516 56.048 -0.043 0.000 1.548 184 H CB 1.567 31.301 29.762 -0.047 0.000 1.247 184 H HN 0.564 nan 8.280 nan 0.000 0.857 185 S N -0.050 115.717 115.700 0.112 0.000 2.600 185 S HA -0.027 4.447 4.470 0.008 0.000 0.265 185 S C -0.614 173.990 174.600 0.006 0.000 1.325 185 S CA -0.376 57.854 58.200 0.050 0.000 1.002 185 S CB 0.233 63.451 63.200 0.031 0.000 0.921 185 S HN 0.333 nan 8.310 nan 0.000 0.554 186 Y N 1.341 121.587 120.300 -0.090 0.000 2.712 186 Y HA 0.287 4.842 4.550 0.008 0.000 0.333 186 Y C 1.361 177.083 175.900 -0.297 0.000 1.225 186 Y CA 1.218 59.220 58.100 -0.162 0.000 1.499 186 Y CB -0.226 38.176 38.460 -0.096 0.000 1.288 186 Y HN 0.917 nan 8.280 nan 0.000 0.575 187 G N 3.274 111.233 108.800 -1.402 0.000 2.155 187 G HA2 -0.245 3.719 3.960 0.008 0.000 0.257 187 G HA3 -0.245 3.719 3.960 0.008 0.000 0.257 187 G C 0.336 174.705 174.900 -0.884 0.000 0.983 187 G CA 0.174 44.188 45.100 -1.810 0.000 0.676 187 G HN 1.278 nan 8.290 nan 0.000 0.528 188 A N -0.197 122.317 122.820 -0.511 0.000 2.429 188 A HA 0.434 4.759 4.320 0.008 0.000 0.242 188 A C 0.733 178.223 177.584 -0.158 0.000 1.088 188 A CA 0.535 52.449 52.037 -0.205 0.000 0.784 188 A CB 0.237 19.204 19.000 -0.056 0.000 1.038 188 A HN 0.561 nan 8.150 nan 0.000 0.501 189 D N 1.091 121.470 120.400 -0.035 0.000 2.382 189 D HA 0.113 4.758 4.640 0.008 0.000 0.259 189 D C -1.554 174.732 176.300 -0.024 0.000 1.224 189 D CA -1.304 52.695 54.000 -0.001 0.000 0.894 189 D CB 0.915 41.731 40.800 0.026 0.000 1.127 189 D HN 0.095 nan 8.370 nan 0.000 0.487 190 P HA -0.126 nan 4.420 nan 0.000 0.215 190 P C 1.024 178.309 177.300 -0.025 0.000 1.153 190 P CA 1.368 64.449 63.100 -0.032 0.000 0.853 190 P CB 0.132 31.836 31.700 0.007 0.000 0.788 191 A N 0.038 122.858 122.820 -0.000 0.000 1.898 191 A HA -0.078 4.246 4.320 0.008 0.000 0.216 191 A C 2.357 179.965 177.584 0.040 0.000 1.181 191 A CA 2.065 54.111 52.037 0.015 0.000 0.620 191 A CB -1.588 17.413 19.000 0.003 0.000 0.819 191 A HN 0.190 nan 8.150 nan 0.000 0.442 192 A N -0.428 122.412 122.820 0.035 0.000 1.908 192 A HA -0.034 4.291 4.320 0.008 0.000 0.218 192 A C 2.225 179.844 177.584 0.058 0.000 1.181 192 A CA 1.879 53.973 52.037 0.096 0.000 0.627 192 A CB -0.980 18.098 19.000 0.129 0.000 0.818 192 A HN 0.411 nan 8.150 nan 0.000 0.445 193 V N -0.225 119.603 119.914 -0.142 0.000 2.295 193 V HA -0.257 3.867 4.120 0.008 0.000 0.246 193 V C 3.032 179.028 176.094 -0.162 0.000 1.049 193 V CA 2.058 64.110 62.300 -0.414 0.000 1.024 193 V CB -1.267 30.302 31.823 -0.424 0.000 0.648 193 V HN 0.623 nan 8.190 nan 0.000 0.447 194 A N -1.227 121.562 122.820 -0.052 0.000 1.897 194 A HA -0.223 4.101 4.320 0.008 0.000 0.215 194 A C 2.163 179.780 177.584 0.054 0.000 1.181 194 A CA 1.737 53.773 52.037 -0.002 0.000 0.620 194 A CB -0.750 18.261 19.000 0.018 0.000 0.821 194 A HN 0.597 nan 8.150 nan 0.000 0.443 195 Y N 0.832 121.120 120.300 -0.020 0.000 2.274 195 Y HA -0.202 4.351 4.550 0.006 0.000 0.290 195 Y C 2.071 177.988 175.900 0.028 0.000 1.145 195 Y CA 1.846 59.950 58.100 0.007 0.000 1.203 195 Y CB -0.159 38.309 38.460 0.013 0.000 0.984 195 Y HN 0.435 nan 8.280 nan 0.000 0.533 196 D N -0.209 120.259 120.400 0.113 0.000 2.117 196 D HA -0.170 4.475 4.640 0.008 0.000 0.197 196 D C 2.197 178.512 176.300 0.025 0.000 0.987 196 D CA 1.428 55.479 54.000 0.085 0.000 0.829 196 D CB -0.351 40.561 40.800 0.187 0.000 0.961 196 D HN 0.391 nan 8.370 nan 0.000 0.460 197 A N 0.130 122.947 122.820 -0.006 0.000 1.969 197 A HA -0.074 4.251 4.320 0.008 0.000 0.218 197 A C 2.506 180.101 177.584 0.017 0.000 1.169 197 A CA 0.925 52.964 52.037 0.004 0.000 0.635 197 A CB -0.651 18.335 19.000 -0.023 0.000 0.810 197 A HN 0.360 nan 8.150 nan 0.000 0.445 198 I N -0.519 120.018 120.570 -0.055 0.000 2.202 198 I HA -0.257 3.918 4.170 0.008 0.000 0.242 198 I C 2.631 178.674 176.117 -0.123 0.000 1.091 198 I CA 1.071 62.310 61.300 -0.101 0.000 1.368 198 I CB -0.310 37.583 38.000 -0.178 0.000 1.058 198 I HN 0.287 nan 8.210 nan 0.000 0.410 199 Q N -0.147 119.542 119.800 -0.185 0.000 2.050 199 Q HA -0.279 4.066 4.340 0.008 0.000 0.202 199 Q C 2.128 178.112 176.000 -0.028 0.000 0.980 199 Q CA 1.830 57.551 55.803 -0.136 0.000 0.840 199 Q CB -0.976 27.682 28.738 -0.133 0.000 0.898 199 Q HN 0.583 nan 8.270 nan 0.000 0.424 200 H N 0.695 119.731 119.070 -0.056 0.000 2.319 200 H HA -0.113 4.449 4.556 0.010 0.000 0.297 200 H C 1.814 177.130 175.328 -0.020 0.000 1.097 200 H CA 2.235 58.269 56.048 -0.023 0.000 1.285 200 H CB -0.041 29.717 29.762 -0.007 0.000 1.368 200 H HN 0.289 nan 8.280 nan 0.000 0.495 201 A N 0.550 123.414 122.820 0.073 0.000 1.902 201 A HA -0.180 4.145 4.320 0.008 0.000 0.217 201 A C 2.246 179.814 177.584 -0.025 0.000 1.181 201 A CA 1.809 53.865 52.037 0.032 0.000 0.623 201 A CB -0.371 18.659 19.000 0.049 0.000 0.818 201 A HN 0.488 nan 8.150 nan 0.000 0.443 202 K N -0.116 120.259 120.400 -0.041 0.000 2.032 202 K HA -0.085 4.239 4.320 0.008 0.000 0.209 202 K C 2.275 178.840 176.600 -0.059 0.000 1.048 202 K CA 1.390 57.650 56.287 -0.045 0.000 0.927 202 K CB -0.370 32.097 32.500 -0.055 0.000 0.712 202 K HN 0.432 nan 8.250 nan 0.000 0.441 203 A N 1.255 124.019 122.820 -0.092 0.000 1.930 203 A HA -0.106 4.219 4.320 0.008 0.000 0.217 203 A C 1.707 179.218 177.584 -0.122 0.000 1.175 203 A CA 1.200 53.173 52.037 -0.106 0.000 0.627 203 A CB -0.129 18.796 19.000 -0.126 0.000 0.815 203 A HN 0.115 nan 8.150 nan 0.000 0.443 204 R N -0.877 119.521 120.500 -0.170 0.000 2.359 204 R HA 0.180 4.525 4.340 0.008 0.000 0.231 204 R C 0.950 177.215 176.300 -0.058 0.000 0.913 204 R CA 0.550 56.568 56.100 -0.137 0.000 1.075 204 R CB -0.640 29.533 30.300 -0.212 0.000 1.087 204 R HN 0.699 nan 8.270 nan 0.000 0.515 205 G N 2.497 111.274 108.800 -0.039 0.000 2.338 205 G HA2 -0.235 3.730 3.960 0.008 0.000 0.296 205 G HA3 -0.235 3.730 3.960 0.008 0.000 0.296 205 G C 0.187 175.102 174.900 0.024 0.000 1.040 205 G CA -0.045 45.053 45.100 -0.003 0.000 1.004 205 G HN 0.188 nan 8.290 nan 0.000 0.509 206 I N 0.261 120.851 120.570 0.033 0.000 2.529 206 I HA 0.150 4.324 4.170 0.008 0.000 0.284 206 I C 1.163 177.334 176.117 0.089 0.000 1.082 206 I CA -0.437 60.905 61.300 0.070 0.000 1.406 206 I CB 0.826 38.878 38.000 0.087 0.000 1.405 206 I HN 0.066 nan 8.210 nan 0.000 0.548 207 D N 4.126 124.602 120.400 0.126 0.000 2.117 207 D HA -0.031 4.614 4.640 0.008 0.000 0.198 207 D C 0.409 176.785 176.300 0.126 0.000 0.982 207 D CA 1.499 55.591 54.000 0.153 0.000 0.828 207 D CB 0.433 41.396 40.800 0.273 0.000 0.967 207 D HN 0.239 nan 8.370 nan 0.000 0.464 208 V N 1.179 121.167 119.914 0.123 0.000 2.638 208 V HA 0.297 4.422 4.120 0.008 0.000 0.306 208 V C -0.166 175.996 176.094 0.113 0.000 1.052 208 V CA -0.829 61.546 62.300 0.125 0.000 0.885 208 V CB 2.796 34.682 31.823 0.105 0.000 0.999 208 V HN -0.257 nan 8.190 nan 0.000 0.424 209 V N 5.982 125.956 119.914 0.099 0.000 2.370 209 V HA 0.506 4.631 4.120 0.008 0.000 0.283 209 V C -0.277 175.878 176.094 0.102 0.000 1.023 209 V CA -0.438 61.909 62.300 0.078 0.000 0.857 209 V CB 1.575 33.422 31.823 0.041 0.000 0.985 209 V HN 0.634 nan 8.190 nan 0.000 0.443 210 L N 6.102 127.399 121.223 0.123 0.000 2.307 210 L HA 0.619 4.964 4.340 0.008 0.000 0.284 210 L C -0.571 176.391 176.870 0.153 0.000 1.023 210 L CA -0.463 54.507 54.840 0.216 0.000 0.810 210 L CB 1.831 44.012 42.059 0.203 0.000 1.231 210 L HN 0.474 nan 8.230 nan 0.000 0.423 211 I N 2.222 122.934 120.570 0.237 0.000 2.328 211 I HA 0.179 4.354 4.170 0.008 0.000 0.287 211 I C -0.366 175.829 176.117 0.131 0.000 1.012 211 I CA -0.460 60.918 61.300 0.130 0.000 1.195 211 I CB 1.509 39.562 38.000 0.089 0.000 1.350 211 I HN 0.520 nan 8.210 nan 0.000 0.464 212 D N 5.746 126.138 120.400 -0.012 0.000 2.312 212 D HA 0.254 4.899 4.640 0.008 0.000 0.252 212 D C -0.044 176.233 176.300 -0.038 0.000 1.150 212 D CA 0.111 54.064 54.000 -0.079 0.000 0.870 212 D CB 1.040 41.765 40.800 -0.126 0.000 1.153 212 D HN 0.612 nan 8.370 nan 0.000 0.457 213 T N 0.324 114.859 114.554 -0.031 0.000 2.940 213 T HA 0.790 5.145 4.350 0.008 0.000 0.288 213 T C 0.138 174.824 174.700 -0.023 0.000 1.045 213 T CA -1.006 61.081 62.100 -0.021 0.000 1.018 213 T CB 1.287 70.143 68.868 -0.020 0.000 1.151 213 T HN 0.399 nan 8.240 nan 0.000 0.529 214 A N -0.398 122.427 122.820 0.007 0.000 2.386 214 A HA 0.629 4.954 4.320 0.008 0.000 0.248 214 A C 1.120 178.716 177.584 0.020 0.000 1.082 214 A CA -0.224 51.832 52.037 0.032 0.000 0.789 214 A CB -0.288 18.753 19.000 0.069 0.000 1.025 214 A HN 1.338 nan 8.150 nan 0.000 0.490 215 G N 0.394 109.222 108.800 0.047 0.000 3.863 215 G HA2 0.461 4.426 3.960 0.008 0.000 0.290 215 G HA3 0.461 4.426 3.960 0.008 0.000 0.290 215 G C 0.208 175.219 174.900 0.185 0.000 1.018 215 G CA 0.050 45.198 45.100 0.080 0.000 0.824 215 G HN 1.008 nan 8.290 nan 0.000 0.507 216 R N -1.336 119.246 120.500 0.137 0.000 2.690 216 R HA 0.486 4.830 4.340 0.008 0.000 0.269 216 R C -1.430 174.912 176.300 0.071 0.000 1.037 216 R CA -0.541 55.652 56.100 0.156 0.000 0.877 216 R CB 0.384 30.759 30.300 0.124 0.000 1.255 216 R HN -0.066 nan 8.270 nan 0.000 0.467 217 S N 1.559 117.293 115.700 0.057 0.000 2.549 217 S HA 0.142 4.617 4.470 0.008 0.000 0.279 217 S C -0.013 174.544 174.600 -0.072 0.000 1.321 217 S CA -0.579 57.618 58.200 -0.005 0.000 1.054 217 S CB 1.067 64.268 63.200 0.002 0.000 0.899 217 S HN 0.453 nan 8.310 nan 0.000 0.497 218 E N 1.529 121.634 120.200 -0.158 0.000 4.367 218 E HA 0.289 4.644 4.350 0.008 0.000 0.345 218 E C 0.456 176.941 176.600 -0.192 0.000 1.312 218 E CA -0.219 56.008 56.400 -0.288 0.000 2.005 218 E CB -0.080 29.224 29.700 -0.661 0.000 1.642 218 E HN 0.550 nan 8.360 nan 0.000 0.783 219 T N 1.524 115.950 114.554 -0.214 0.000 2.860 219 T HA 0.013 4.367 4.350 0.008 0.000 0.299 219 T C 0.307 174.959 174.700 -0.080 0.000 1.045 219 T CA -0.190 61.842 62.100 -0.115 0.000 1.071 219 T CB -0.276 68.540 68.868 -0.087 0.000 0.985 219 T HN 0.557 nan 8.240 nan 0.000 0.537 220 N N 1.521 120.192 118.700 -0.048 0.000 2.754 220 N HA -0.215 4.530 4.740 0.008 0.000 0.277 220 N C -0.200 175.293 175.510 -0.029 0.000 1.204 220 N CA 0.523 53.554 53.050 -0.032 0.000 0.982 220 N CB -0.490 37.985 38.487 -0.020 0.000 1.143 220 N HN 0.589 nan 8.380 nan 0.000 0.578 221 R N 0.976 121.455 120.500 -0.034 0.000 2.868 221 R HA 0.118 4.462 4.340 0.008 0.000 0.262 221 R C -1.369 174.919 176.300 -0.020 0.000 1.163 221 R CA -0.823 55.264 56.100 -0.022 0.000 1.105 221 R CB 0.544 30.837 30.300 -0.012 0.000 1.270 221 R HN 0.449 nan 8.270 nan 0.000 0.437 222 N N 2.912 121.603 118.700 -0.014 0.000 2.138 222 N HA -0.156 4.589 4.740 0.008 0.000 0.271 222 N C 1.184 176.691 175.510 -0.005 0.000 1.272 222 N CA 0.224 53.268 53.050 -0.010 0.000 0.819 222 N CB 0.717 39.196 38.487 -0.014 0.000 1.052 222 N HN 0.600 nan 8.380 nan 0.000 0.479 223 L N 4.506 125.730 121.223 0.001 0.000 2.051 223 L HA -0.216 4.129 4.340 0.008 0.000 0.214 223 L C 1.882 178.759 176.870 0.011 0.000 1.076 223 L CA 1.796 56.644 54.840 0.013 0.000 0.758 223 L CB -0.318 41.749 42.059 0.014 0.000 0.890 223 L HN 0.663 nan 8.230 nan 0.000 0.433 224 M N -0.912 118.670 119.600 -0.031 0.000 2.117 224 M HA -0.165 4.319 4.480 0.008 0.000 0.262 224 M C 1.977 178.281 176.300 0.007 0.000 1.065 224 M CA 1.426 56.710 55.300 -0.027 0.000 1.114 224 M CB -1.474 31.081 32.600 -0.073 0.000 1.361 224 M HN 0.288 nan 8.290 nan 0.000 0.408 225 D N 0.466 120.865 120.400 -0.000 0.000 2.097 225 D HA -0.151 4.494 4.640 0.008 0.000 0.195 225 D C 1.992 178.299 176.300 0.013 0.000 0.989 225 D CA 1.057 55.059 54.000 0.004 0.000 0.827 225 D CB -0.223 40.576 40.800 -0.001 0.000 0.966 225 D HN 0.371 nan 8.370 nan 0.000 0.456 226 E N 0.146 120.357 120.200 0.019 0.000 2.118 226 E HA -0.151 4.204 4.350 0.008 0.000 0.195 226 E C 2.140 178.759 176.600 0.032 0.000 0.992 226 E CA 0.698 57.114 56.400 0.027 0.000 0.804 226 E CB -0.145 29.576 29.700 0.035 0.000 0.741 226 E HN 0.306 nan 8.360 nan 0.000 0.458 227 M N 0.643 120.271 119.600 0.047 0.000 2.132 227 M HA -0.104 4.381 4.480 0.008 0.000 0.263 227 M C 2.042 178.363 176.300 0.035 0.000 1.065 227 M CA 1.350 56.683 55.300 0.056 0.000 1.122 227 M CB -0.770 31.901 32.600 0.117 0.000 1.365 227 M HN -0.019 nan 8.290 nan 0.000 0.411 228 K N 0.136 120.554 120.400 0.029 0.000 2.103 228 K HA -0.188 4.137 4.320 0.008 0.000 0.207 228 K C 2.085 178.689 176.600 0.006 0.000 1.048 228 K CA 1.315 57.611 56.287 0.015 0.000 0.930 228 K CB -0.181 32.324 32.500 0.009 0.000 0.716 228 K HN 0.286 nan 8.250 nan 0.000 0.444 229 K N 1.386 121.790 120.400 0.007 0.000 2.057 229 K HA -0.100 4.224 4.320 0.008 0.000 0.206 229 K C 1.992 178.592 176.600 -0.000 0.000 1.050 229 K CA 1.118 57.405 56.287 -0.000 0.000 0.935 229 K CB -0.033 32.468 32.500 0.001 0.000 0.715 229 K HN 0.031 nan 8.250 nan 0.000 0.439 230 I N 1.344 121.919 120.570 0.008 0.000 2.208 230 I HA -0.262 3.912 4.170 0.008 0.000 0.245 230 I C 2.536 178.657 176.117 0.007 0.000 1.097 230 I CA 1.296 62.602 61.300 0.010 0.000 1.363 230 I CB -0.388 37.619 38.000 0.011 0.000 1.051 230 I HN 0.270 nan 8.210 nan 0.000 0.413 231 A N 0.793 123.614 122.820 0.000 0.000 1.930 231 A HA -0.177 4.147 4.320 0.008 0.000 0.217 231 A C 2.391 179.971 177.584 -0.007 0.000 1.175 231 A CA 1.347 53.379 52.037 -0.009 0.000 0.627 231 A CB -0.507 18.486 19.000 -0.012 0.000 0.815 231 A HN 0.315 nan 8.150 nan 0.000 0.443 232 R N -0.785 119.711 120.500 -0.006 0.000 2.081 232 R HA -0.071 4.274 4.340 0.008 0.000 0.235 232 R C 1.999 178.295 176.300 -0.006 0.000 1.131 232 R CA 1.478 57.573 56.100 -0.009 0.000 0.960 232 R CB -0.497 29.794 30.300 -0.015 0.000 0.856 232 R HN 0.382 nan 8.270 nan 0.000 0.436 233 V N 0.505 120.415 119.914 -0.006 0.000 2.379 233 V HA -0.187 3.938 4.120 0.008 0.000 0.245 233 V C 2.327 178.478 176.094 0.096 0.000 1.044 233 V CA 2.250 64.548 62.300 -0.005 0.000 1.036 233 V CB -0.348 31.455 31.823 -0.033 0.000 0.664 233 V HN 0.570 nan 8.190 nan 0.000 0.453 234 T N -3.859 110.743 114.554 0.080 0.000 3.037 234 T HA 0.088 4.443 4.350 0.008 0.000 0.251 234 T C 0.767 175.486 174.700 0.032 0.000 1.079 234 T CA -0.109 62.045 62.100 0.091 0.000 1.067 234 T CB -0.207 68.692 68.868 0.051 0.000 0.948 234 T HN 0.424 nan 8.240 nan 0.000 0.496 235 K N 1.917 122.322 120.400 0.008 0.000 3.689 235 K HA -0.103 4.222 4.320 0.008 0.000 0.276 235 K C -2.618 173.944 176.600 -0.064 0.000 0.932 235 K CA -0.083 56.191 56.287 -0.021 0.000 0.758 235 K CB -1.377 31.120 32.500 -0.006 0.000 1.500 235 K HN 0.429 nan 8.250 nan 0.000 0.448 236 P HA -0.010 nan 4.420 nan 0.000 0.269 236 P C 0.370 177.544 177.300 -0.210 0.000 1.209 236 P CA -0.195 62.813 63.100 -0.154 0.000 0.776 236 P CB 0.517 32.127 31.700 -0.149 0.000 0.876 237 N N 0.584 119.069 118.700 -0.358 0.000 2.270 237 N HA -0.064 4.681 4.740 0.008 0.000 0.181 237 N C 0.174 175.475 175.510 -0.348 0.000 1.016 237 N CA 0.963 53.743 53.050 -0.450 0.000 0.870 237 N CB 0.003 37.892 38.487 -0.997 0.000 0.979 237 N HN 0.254 nan 8.380 nan 0.000 0.431 238 L N 0.615 121.627 121.223 -0.351 0.000 2.455 238 L HA 0.375 4.719 4.340 0.008 0.000 0.264 238 L C -1.384 175.350 176.870 -0.226 0.000 0.968 238 L CA -0.539 54.176 54.840 -0.209 0.000 0.827 238 L CB 2.430 44.422 42.059 -0.112 0.000 1.317 238 L HN -0.343 nan 8.230 nan 0.000 0.407 239 V N 6.044 125.850 119.914 -0.180 0.000 2.357 239 V HA 0.502 4.626 4.120 0.008 0.000 0.284 239 V C -0.074 175.896 176.094 -0.207 0.000 1.018 239 V CA -0.353 61.825 62.300 -0.203 0.000 0.841 239 V CB 1.480 33.229 31.823 -0.123 0.000 0.991 239 V HN 0.550 nan 8.190 nan 0.000 0.437 240 I N 5.389 125.749 120.570 -0.350 0.000 2.339 240 I HA 0.374 4.549 4.170 0.008 0.000 0.290 240 I C -0.491 175.540 176.117 -0.143 0.000 0.994 240 I CA -0.471 60.669 61.300 -0.267 0.000 1.191 240 I CB 1.454 39.188 38.000 -0.444 0.000 1.343 240 I HN 0.566 nan 8.210 nan 0.000 0.458 241 F N 8.240 128.099 119.950 -0.150 0.000 2.420 241 F HA 0.483 5.014 4.527 0.007 0.000 0.352 241 F C -0.481 175.287 175.800 -0.052 0.000 1.108 241 F CA -0.352 57.566 58.000 -0.137 0.000 1.162 241 F CB 0.799 39.745 39.000 -0.090 0.000 1.118 241 F HN 0.056 nan 8.300 nan 0.000 0.510 242 V N 5.821 125.171 119.914 -0.941 0.000 2.435 242 V HA 0.795 4.920 4.120 0.008 0.000 0.290 242 V C 0.332 175.780 176.094 -1.076 0.000 1.030 242 V CA -0.382 61.497 62.300 -0.701 0.000 0.881 242 V CB 0.981 32.611 31.823 -0.322 0.000 0.983 242 V HN 1.029 nan 8.190 nan 0.000 0.445 243 G N 1.676 110.195 108.800 -0.468 0.000 2.667 243 G HA2 0.517 4.481 3.960 0.008 0.000 0.298 243 G HA3 0.517 4.481 3.960 0.008 0.000 0.298 243 G C -1.729 173.191 174.900 0.034 0.000 1.377 243 G CA -0.473 44.556 45.100 -0.119 0.000 0.964 243 G HN 0.567 nan 8.290 nan 0.000 0.493 244 D N 1.471 121.919 120.400 0.080 0.000 2.365 244 D HA 0.425 5.069 4.640 0.008 0.000 0.237 244 D C 1.422 177.794 176.300 0.121 0.000 1.190 244 D CA 0.085 54.135 54.000 0.083 0.000 0.867 244 D CB 1.449 42.291 40.800 0.071 0.000 1.050 244 D HN 0.391 nan 8.370 nan 0.000 0.491 245 A N 4.543 127.444 122.820 0.135 0.000 2.084 245 A HA -0.143 4.182 4.320 0.008 0.000 0.221 245 A C 2.174 179.844 177.584 0.143 0.000 1.161 245 A CA 0.901 53.040 52.037 0.169 0.000 0.653 245 A CB -0.405 18.722 19.000 0.212 0.000 0.802 245 A HN 0.742 nan 8.150 nan 0.000 0.457 246 L N -1.219 120.070 121.223 0.110 0.000 2.376 246 L HA -0.035 4.310 4.340 0.008 0.000 0.219 246 L C 1.940 178.857 176.870 0.078 0.000 1.133 246 L CA 0.582 55.474 54.840 0.087 0.000 0.816 246 L CB -0.366 41.733 42.059 0.065 0.000 0.933 246 L HN 0.409 nan 8.230 nan 0.000 0.449 247 A N 0.358 123.230 122.820 0.087 0.000 3.117 247 A HA 0.350 4.675 4.320 0.008 0.000 0.255 247 A C 1.764 179.395 177.584 0.079 0.000 1.583 247 A CA 0.343 52.425 52.037 0.075 0.000 1.234 247 A CB -0.755 18.294 19.000 0.081 0.000 1.076 247 A HN 0.372 nan 8.150 nan 0.000 0.653 248 G N 1.565 110.409 108.800 0.074 0.000 2.507 248 G HA2 -0.344 3.620 3.960 0.008 0.000 0.221 248 G HA3 -0.344 3.620 3.960 0.008 0.000 0.221 248 G C 1.128 176.056 174.900 0.048 0.000 1.119 248 G CA 1.238 46.378 45.100 0.067 0.000 0.751 248 G HN 0.794 nan 8.290 nan 0.000 0.574 249 N N 0.439 119.161 118.700 0.037 0.000 2.515 249 N HA 0.350 5.095 4.740 0.008 0.000 0.185 249 N C 1.273 176.794 175.510 0.018 0.000 1.109 249 N CA 1.139 54.201 53.050 0.020 0.000 0.903 249 N CB 0.079 38.572 38.487 0.010 0.000 0.969 249 N HN 0.347 nan 8.380 nan 0.000 0.450 250 A N -0.400 122.442 122.820 0.037 0.000 2.150 250 A HA 0.351 4.676 4.320 0.008 0.000 0.191 250 A C 1.696 179.334 177.584 0.091 0.000 1.591 250 A CA -0.331 51.727 52.037 0.036 0.000 1.142 250 A CB -0.286 18.718 19.000 0.008 0.000 1.326 250 A HN 0.144 nan 8.150 nan 0.000 0.470 251 I N 0.523 121.172 120.570 0.132 0.000 2.163 251 I HA -0.233 3.942 4.170 0.008 0.000 0.243 251 I C 2.120 178.311 176.117 0.123 0.000 1.085 251 I CA 1.728 63.160 61.300 0.219 0.000 1.347 251 I CB 0.103 38.247 38.000 0.239 0.000 1.044 251 I HN 0.172 nan 8.210 nan 0.000 0.408 252 V N 0.792 120.737 119.914 0.053 0.000 2.343 252 V HA -0.282 3.843 4.120 0.008 0.000 0.247 252 V C 2.459 178.536 176.094 -0.028 0.000 1.051 252 V CA 2.206 64.497 62.300 -0.015 0.000 1.036 252 V CB -0.796 31.023 31.823 -0.007 0.000 0.654 252 V HN 0.470 nan 8.190 nan 0.000 0.451 253 E N 0.315 120.521 120.200 0.011 0.000 2.106 253 E HA -0.216 4.139 4.350 0.008 0.000 0.192 253 E C 2.213 178.845 176.600 0.053 0.000 0.984 253 E CA 1.480 57.886 56.400 0.010 0.000 0.806 253 E CB -0.296 29.405 29.700 0.002 0.000 0.750 253 E HN 0.662 nan 8.360 nan 0.000 0.458 254 Q N -0.231 119.657 119.800 0.148 0.000 2.030 254 Q HA -0.163 4.182 4.340 0.008 0.000 0.204 254 Q C 2.251 178.447 176.000 0.327 0.000 0.986 254 Q CA 1.708 57.759 55.803 0.414 0.000 0.843 254 Q CB -0.345 28.815 28.738 0.702 0.000 0.904 254 Q HN 0.400 nan 8.270 nan 0.000 0.420 255 A N 1.284 124.008 122.820 -0.160 0.000 1.908 255 A HA -0.235 4.090 4.320 0.008 0.000 0.218 255 A C 2.020 179.496 177.584 -0.180 0.000 1.181 255 A CA 1.509 53.160 52.037 -0.643 0.000 0.627 255 A CB -0.521 17.852 19.000 -1.046 0.000 0.818 255 A HN 0.226 nan 8.150 nan 0.000 0.445 256 R N -0.755 119.680 120.500 -0.108 0.000 2.091 256 R HA -0.202 4.143 4.340 0.008 0.000 0.238 256 R C 2.524 178.808 176.300 -0.026 0.000 1.136 256 R CA 1.960 58.026 56.100 -0.055 0.000 0.959 256 R CB -0.339 29.938 30.300 -0.040 0.000 0.856 256 R HN 0.727 nan 8.270 nan 0.000 0.437 257 Q N -0.669 119.121 119.800 -0.018 0.000 2.046 257 Q HA -0.135 4.209 4.340 0.008 0.000 0.200 257 Q C 1.923 177.853 176.000 -0.117 0.000 0.975 257 Q CA 1.516 57.271 55.803 -0.079 0.000 0.836 257 Q CB -0.131 28.547 28.738 -0.100 0.000 0.896 257 Q HN 0.242 nan 8.270 nan 0.000 0.428 258 F N 1.115 121.081 119.950 0.026 0.000 2.134 258 F HA -0.205 4.326 4.527 0.008 0.000 0.299 258 F C 2.159 177.947 175.800 -0.020 0.000 1.097 258 F CA 1.346 59.347 58.000 0.002 0.000 1.264 258 F CB -0.546 38.488 39.000 0.056 0.000 1.001 258 F HN 0.132 nan 8.300 nan 0.000 0.479 259 N N 0.437 119.214 118.700 0.128 0.000 2.149 259 N HA -0.233 4.511 4.740 0.008 0.000 0.188 259 N C 1.782 177.304 175.510 0.020 0.000 1.019 259 N CA 1.471 54.547 53.050 0.043 0.000 0.857 259 N CB -0.276 38.200 38.487 -0.019 0.000 0.997 259 N HN 0.417 nan 8.380 nan 0.000 0.426 260 E N -1.179 119.026 120.200 0.008 0.000 2.204 260 E HA -0.097 4.258 4.350 0.008 0.000 0.194 260 E C 1.431 178.031 176.600 0.000 0.000 0.989 260 E CA 0.940 57.336 56.400 -0.006 0.000 0.824 260 E CB -0.056 29.632 29.700 -0.019 0.000 0.756 260 E HN 0.517 nan 8.360 nan 0.000 0.477 261 A N 0.117 122.947 122.820 0.017 0.000 1.901 261 A HA 0.175 4.499 4.320 0.008 0.000 0.210 261 A C 0.699 178.303 177.584 0.033 0.000 1.208 261 A CA 0.338 52.388 52.037 0.022 0.000 0.644 261 A CB 0.729 19.746 19.000 0.029 0.000 0.863 261 A HN 0.084 nan 8.150 nan 0.000 0.454 262 V N 0.753 120.701 119.914 0.057 0.000 2.569 262 V HA 0.256 4.381 4.120 0.008 0.000 0.301 262 V C -0.404 175.706 176.094 0.027 0.000 1.044 262 V CA -0.967 61.354 62.300 0.036 0.000 0.874 262 V CB 1.651 33.500 31.823 0.043 0.000 1.002 262 V HN 0.455 nan 8.190 nan 0.000 0.424 263 K N 4.711 125.111 120.400 0.000 0.000 2.412 263 K HA 0.342 4.667 4.320 0.008 0.000 0.284 263 K C -0.383 176.206 176.600 -0.020 0.000 1.046 263 K CA -0.184 56.096 56.287 -0.011 0.000 0.999 263 K CB 0.345 32.831 32.500 -0.023 0.000 0.941 263 K HN 0.598 nan 8.250 nan 0.000 0.474 264 I N 4.793 125.353 120.570 -0.017 0.000 2.496 264 I HA -0.060 4.114 4.170 0.008 0.000 0.285 264 I C 0.922 177.015 176.117 -0.039 0.000 1.080 264 I CA -0.059 61.228 61.300 -0.022 0.000 1.404 264 I CB 1.031 39.025 38.000 -0.009 0.000 1.403 264 I HN 0.754 nan 8.210 nan 0.000 0.539 265 D N 4.281 124.652 120.400 -0.048 0.000 2.323 265 D HA 0.151 4.796 4.640 0.008 0.000 0.218 265 D C 0.727 177.001 176.300 -0.044 0.000 0.973 265 D CA 0.542 54.514 54.000 -0.047 0.000 0.890 265 D CB 0.749 41.519 40.800 -0.050 0.000 1.011 265 D HN 0.688 nan 8.370 nan 0.000 0.499 266 G N 0.007 108.783 108.800 -0.039 0.000 2.690 266 G HA2 0.629 4.593 3.960 0.008 0.000 0.291 266 G HA3 0.629 4.593 3.960 0.008 0.000 0.291 266 G C -1.415 173.492 174.900 0.012 0.000 1.403 266 G CA -0.564 44.518 45.100 -0.030 0.000 0.864 266 G HN -0.035 nan 8.290 nan 0.000 0.480 267 I N 0.073 120.653 120.570 0.016 0.000 2.689 267 I HA 0.533 4.708 4.170 0.008 0.000 0.299 267 I C -0.682 175.479 176.117 0.074 0.000 1.059 267 I CA -0.848 60.511 61.300 0.099 0.000 1.055 267 I CB 2.556 40.611 38.000 0.091 0.000 1.243 267 I HN 0.190 nan 8.210 nan 0.000 0.425 268 I N 5.927 126.558 120.570 0.101 0.000 2.466 268 I HA 0.411 4.585 4.170 0.008 0.000 0.289 268 I C -1.017 175.148 176.117 0.081 0.000 1.026 268 I CA -0.574 60.784 61.300 0.097 0.000 1.078 268 I CB 1.983 40.044 38.000 0.101 0.000 1.249 268 I HN 0.254 nan 8.210 nan 0.000 0.429 269 L N 5.803 127.095 121.223 0.116 0.000 2.305 269 L HA 0.491 4.835 4.340 0.008 0.000 0.284 269 L C 0.308 177.255 176.870 0.128 0.000 1.013 269 L CA -0.544 54.379 54.840 0.138 0.000 0.819 269 L CB 1.847 44.026 42.059 0.199 0.000 1.227 269 L HN 0.611 nan 8.230 nan 0.000 0.417 270 T N -1.178 113.428 114.554 0.088 0.000 2.927 270 T HA 0.380 4.734 4.350 0.008 0.000 0.281 270 T C 0.341 175.095 174.700 0.090 0.000 0.998 270 T CA -0.765 61.376 62.100 0.068 0.000 1.019 270 T CB 1.423 70.301 68.868 0.017 0.000 1.061 270 T HN 0.637 nan 8.240 nan 0.000 0.518 271 K N -0.246 120.199 120.400 0.076 0.000 3.069 271 K HA -0.166 4.158 4.320 0.008 0.000 0.267 271 K C 0.690 177.356 176.600 0.110 0.000 1.082 271 K CA 0.432 56.764 56.287 0.076 0.000 0.782 271 K CB -1.451 31.085 32.500 0.061 0.000 1.230 271 K HN 0.522 nan 8.250 nan 0.000 0.488 272 L N 1.380 122.697 121.223 0.156 0.000 2.093 272 L HA -0.142 4.202 4.340 0.008 0.000 0.208 272 L C 1.958 178.903 176.870 0.124 0.000 1.085 272 L CA 2.577 57.550 54.840 0.221 0.000 0.755 272 L CB -0.319 41.954 42.059 0.357 0.000 0.904 272 L HN 0.397 nan 8.230 nan 0.000 0.435 273 D N -0.548 119.919 120.400 0.113 0.000 2.228 273 D HA -0.209 4.436 4.640 0.008 0.000 0.203 273 D C 1.572 177.864 176.300 -0.013 0.000 0.988 273 D CA 1.258 55.290 54.000 0.053 0.000 0.864 273 D CB -0.218 40.626 40.800 0.074 0.000 0.928 273 D HN 0.348 nan 8.370 nan 0.000 0.469 274 A N -0.222 122.605 122.820 0.012 0.000 2.387 274 A HA 0.115 4.440 4.320 0.008 0.000 0.234 274 A C 0.603 178.191 177.584 0.007 0.000 1.253 274 A CA -0.230 51.809 52.037 0.003 0.000 0.894 274 A CB 0.021 19.034 19.000 0.021 0.000 0.963 274 A HN 0.139 nan 8.150 nan 0.000 0.508 275 D N 0.924 121.330 120.400 0.010 0.000 2.359 275 D HA 0.424 5.069 4.640 0.008 0.000 0.250 275 D C 0.874 177.196 176.300 0.037 0.000 1.264 275 D CA 0.472 54.519 54.000 0.077 0.000 0.911 275 D CB 0.981 41.918 40.800 0.228 0.000 1.056 275 D HN 0.145 nan 8.370 nan 0.000 0.499 276 A N 4.464 127.312 122.820 0.046 0.000 2.307 276 A HA 0.117 4.442 4.320 0.008 0.000 0.218 276 A C 1.728 179.357 177.584 0.075 0.000 1.228 276 A CA 0.240 52.294 52.037 0.028 0.000 0.857 276 A CB 0.139 19.144 19.000 0.009 0.000 0.897 276 A HN 0.541 nan 8.150 nan 0.000 0.495 277 R N -2.191 118.390 120.500 0.134 0.000 2.006 277 R HA 0.413 4.757 4.340 0.008 0.000 0.181 277 R C 1.507 177.889 176.300 0.137 0.000 1.617 277 R CA 0.649 56.814 56.100 0.109 0.000 1.276 277 R CB -0.056 30.288 30.300 0.073 0.000 1.107 277 R HN 0.591 nan 8.270 nan 0.000 0.474 278 G N -0.508 108.381 108.800 0.149 0.000 2.213 278 G HA2 -0.235 3.730 3.960 0.008 0.000 0.226 278 G HA3 -0.235 3.730 3.960 0.008 0.000 0.226 278 G C 0.966 175.779 174.900 -0.144 0.000 0.992 278 G CA 0.309 45.377 45.100 -0.053 0.000 0.632 278 G HN 0.518 nan 8.290 nan 0.000 0.511 279 G N 0.870 109.635 108.800 -0.059 0.000 2.418 279 G HA2 0.217 4.181 3.960 0.008 0.000 0.217 279 G HA3 0.217 4.181 3.960 0.008 0.000 0.217 279 G C 1.963 176.848 174.900 -0.024 0.000 1.158 279 G CA 2.742 47.808 45.100 -0.057 0.000 0.771 279 G HN 1.567 nan 8.290 nan 0.000 0.545 280 A N 1.247 124.076 122.820 0.014 0.000 1.855 280 A HA 0.343 4.668 4.320 0.008 0.000 0.215 280 A C 2.848 180.464 177.584 0.054 0.000 1.191 280 A CA 2.146 54.205 52.037 0.037 0.000 0.613 280 A CB -0.938 18.101 19.000 0.066 0.000 0.829 280 A HN 0.815 nan 8.150 nan 0.000 0.442 281 A N -0.409 122.467 122.820 0.093 0.000 1.948 281 A HA -0.128 4.196 4.320 0.008 0.000 0.220 281 A C 2.126 179.769 177.584 0.098 0.000 1.177 281 A CA 1.900 54.025 52.037 0.147 0.000 0.636 281 A CB -0.633 18.541 19.000 0.291 0.000 0.815 281 A HN 0.822 nan 8.150 nan 0.000 0.449 282 L N -0.545 120.728 121.223 0.083 0.000 2.201 282 L HA -0.017 4.328 4.340 0.008 0.000 0.212 282 L C 2.221 179.083 176.870 -0.013 0.000 1.105 282 L CA 2.452 57.331 54.840 0.066 0.000 0.775 282 L CB -0.371 41.694 42.059 0.010 0.000 0.913 282 L HN 0.232 nan 8.230 nan 0.000 0.440 283 S N -0.850 114.841 115.700 -0.015 0.000 2.458 283 S HA 0.064 4.539 4.470 0.008 0.000 0.223 283 S C 1.893 176.501 174.600 0.013 0.000 1.019 283 S CA 0.843 59.034 58.200 -0.016 0.000 0.937 283 S CB -0.186 63.001 63.200 -0.021 0.000 0.788 283 S HN 0.506 nan 8.310 nan 0.000 0.511 284 I N 1.347 121.911 120.570 -0.010 0.000 2.226 284 I HA -0.199 3.975 4.170 0.008 0.000 0.245 284 I C 2.119 178.210 176.117 -0.043 0.000 1.100 284 I CA 0.995 62.279 61.300 -0.026 0.000 1.374 284 I CB -0.125 37.864 38.000 -0.018 0.000 1.057 284 I HN 0.167 nan 8.210 nan 0.000 0.413 285 S N -0.097 115.562 115.700 -0.069 0.000 2.370 285 S HA -0.274 4.201 4.470 0.008 0.000 0.226 285 S C 1.828 176.412 174.600 -0.026 0.000 1.033 285 S CA 1.721 59.869 58.200 -0.086 0.000 1.011 285 S CB -0.519 62.594 63.200 -0.144 0.000 0.852 285 S HN 0.588 nan 8.310 nan 0.000 0.457 286 Y N 1.912 122.157 120.300 -0.091 0.000 2.145 286 Y HA -0.168 4.387 4.550 0.008 0.000 0.286 286 Y C 2.270 178.132 175.900 -0.063 0.000 1.145 286 Y CA 1.370 59.430 58.100 -0.067 0.000 1.148 286 Y CB -0.395 38.033 38.460 -0.054 0.000 0.981 286 Y HN 0.019 nan 8.280 nan 0.000 0.507 287 V N 0.375 120.385 119.914 0.160 0.000 2.343 287 V HA -0.306 3.818 4.120 0.008 0.000 0.247 287 V C 1.987 178.054 176.094 -0.044 0.000 1.051 287 V CA 1.737 64.083 62.300 0.075 0.000 1.036 287 V CB -0.498 31.353 31.823 0.046 0.000 0.654 287 V HN 0.436 nan 8.190 nan 0.000 0.451 288 I N -0.475 120.051 120.570 -0.073 0.000 3.728 288 I HA 0.106 4.280 4.170 0.008 0.000 0.307 288 I C 0.925 176.977 176.117 -0.108 0.000 1.276 288 I CA 0.504 61.745 61.300 -0.099 0.000 1.285 288 I CB -1.159 36.765 38.000 -0.126 0.000 1.038 288 I HN 0.393 nan 8.210 nan 0.000 0.445 289 D N 2.540 122.860 120.400 -0.134 0.000 2.735 289 D HA -0.167 4.478 4.640 0.008 0.000 0.235 289 D C -0.196 176.038 176.300 -0.109 0.000 1.175 289 D CA 0.887 54.796 54.000 -0.151 0.000 0.683 289 D CB -0.512 40.190 40.800 -0.163 0.000 1.008 289 D HN 0.497 nan 8.370 nan 0.000 0.416 290 A N 1.019 123.778 122.820 -0.102 0.000 2.517 290 A HA 0.698 5.023 4.320 0.008 0.000 0.297 290 A C -2.851 174.670 177.584 -0.105 0.000 1.050 290 A CA -1.122 50.862 52.037 -0.088 0.000 0.694 290 A CB 2.098 21.053 19.000 -0.075 0.000 1.277 290 A HN 0.088 nan 8.150 nan 0.000 0.400 291 P HA 0.359 nan 4.420 nan 0.000 0.275 291 P C -0.527 176.652 177.300 -0.203 0.000 1.228 291 P CA -0.024 62.988 63.100 -0.147 0.000 0.786 291 P CB 0.754 32.398 31.700 -0.094 0.000 0.927 292 I N 2.901 123.235 120.570 -0.393 0.000 2.452 292 I HA 0.032 4.207 4.170 0.008 0.000 0.287 292 I C 1.817 177.735 176.117 -0.332 0.000 1.079 292 I CA -0.068 60.953 61.300 -0.465 0.000 1.387 292 I CB 0.302 37.729 38.000 -0.956 0.000 1.404 292 I HN 0.250 nan 8.210 nan 0.000 0.522 293 L N 6.028 127.162 121.223 -0.149 0.000 2.200 293 L HA 0.231 4.575 4.340 0.008 0.000 0.200 293 L C -0.022 176.608 176.870 -0.400 0.000 1.072 293 L CA 0.817 55.540 54.840 -0.195 0.000 0.787 293 L CB 0.004 42.036 42.059 -0.046 0.000 0.957 293 L HN 0.375 nan 8.230 nan 0.000 0.459 294 F N -0.951 118.965 119.950 -0.056 0.000 2.613 294 F HA 0.558 5.089 4.527 0.007 0.000 0.314 294 F C -0.444 175.372 175.800 0.027 0.000 1.075 294 F CA -1.210 56.757 58.000 -0.055 0.000 0.945 294 F CB 2.044 40.948 39.000 -0.160 0.000 1.310 294 F HN -0.402 nan 8.300 nan 0.000 0.467 295 V N -0.539 119.519 119.914 0.241 0.000 2.709 295 V HA 0.936 5.061 4.120 0.008 0.000 0.308 295 V C -0.388 175.783 176.094 0.129 0.000 1.062 295 V CA -0.873 61.550 62.300 0.206 0.000 0.901 295 V CB 1.297 33.293 31.823 0.288 0.000 1.003 295 V HN 0.961 nan 8.190 nan 0.000 0.425 296 G N 1.957 110.826 108.800 0.115 0.000 2.327 296 G HA2 0.523 4.488 3.960 0.008 0.000 0.302 296 G HA3 0.523 4.488 3.960 0.008 0.000 0.302 296 G C 0.252 175.201 174.900 0.081 0.000 1.113 296 G CA 0.142 45.284 45.100 0.070 0.000 0.921 296 G HN 1.898 nan 8.290 nan 0.000 0.425 297 V N 0.621 120.568 119.914 0.054 0.000 3.070 297 V HA 0.764 4.889 4.120 0.008 0.000 0.345 297 V C 0.699 176.821 176.094 0.047 0.000 1.403 297 V CA 0.163 62.503 62.300 0.066 0.000 1.155 297 V CB -0.309 31.547 31.823 0.055 0.000 1.140 297 V HN 1.144 nan 8.190 nan 0.000 0.505 298 G N -0.050 108.769 108.800 0.032 0.000 2.320 298 G HA2 0.357 4.322 3.960 0.008 0.000 0.296 298 G HA3 0.357 4.322 3.960 0.008 0.000 0.296 298 G C -0.773 174.127 174.900 0.001 0.000 1.306 298 G CA -0.136 44.976 45.100 0.020 0.000 0.836 298 G HN 0.018 nan 8.290 nan 0.000 0.517 299 Q N -0.795 119.001 119.800 -0.008 0.000 2.282 299 Q HA 0.287 4.632 4.340 0.008 0.000 0.206 299 Q C 1.216 177.178 176.000 -0.063 0.000 0.878 299 Q CA 0.277 56.059 55.803 -0.034 0.000 0.944 299 Q CB 1.292 30.017 28.738 -0.023 0.000 1.100 299 Q HN 0.666 nan 8.270 nan 0.000 0.509 300 G N -1.044 107.740 108.800 -0.027 0.000 2.476 300 G HA2 0.106 4.071 3.960 0.008 0.000 0.286 300 G HA3 0.106 4.071 3.960 0.008 0.000 0.286 300 G C -0.401 174.499 174.900 -0.000 0.000 1.177 300 G CA -0.389 44.710 45.100 -0.002 0.000 0.870 300 G HN 0.109 nan 8.290 nan 0.000 0.528 301 Y N -0.251 120.063 120.300 0.022 0.000 2.207 301 Y HA -0.112 4.442 4.550 0.007 0.000 0.287 301 Y C 2.168 178.110 175.900 0.070 0.000 1.156 301 Y CA 1.764 59.888 58.100 0.040 0.000 1.182 301 Y CB 0.293 38.774 38.460 0.035 0.000 0.979 301 Y HN 0.365 nan 8.280 nan 0.000 0.521 302 D N -0.747 119.786 120.400 0.223 0.000 2.328 302 D HA -0.044 4.600 4.640 0.008 0.000 0.226 302 D C 0.559 176.935 176.300 0.126 0.000 1.066 302 D CA 0.507 54.617 54.000 0.183 0.000 0.861 302 D CB -0.197 40.692 40.800 0.148 0.000 0.912 302 D HN 0.326 nan 8.370 nan 0.000 0.521 303 D N 0.068 120.521 120.400 0.089 0.000 2.328 303 D HA 0.027 4.672 4.640 0.008 0.000 0.221 303 D C 0.130 176.455 176.300 0.041 0.000 1.072 303 D CA -0.106 53.924 54.000 0.049 0.000 0.850 303 D CB 0.415 41.232 40.800 0.028 0.000 0.922 303 D HN 0.139 nan 8.370 nan 0.000 0.516 304 L N 1.803 123.063 121.223 0.061 0.000 2.264 304 L HA 0.279 4.624 4.340 0.008 0.000 0.287 304 L C -0.284 176.659 176.870 0.121 0.000 1.039 304 L CA -0.259 54.610 54.840 0.049 0.000 0.829 304 L CB 0.312 42.347 42.059 -0.040 0.000 1.211 304 L HN -0.278 nan 8.230 nan 0.000 0.427 305 R N 5.344 125.914 120.500 0.116 0.000 2.589 305 R HA 0.524 4.869 4.340 0.008 0.000 0.293 305 R C -2.501 173.826 176.300 0.045 0.000 0.963 305 R CA -2.060 54.089 56.100 0.082 0.000 0.905 305 R CB 1.112 31.362 30.300 -0.084 0.000 1.144 305 R HN 0.388 nan 8.270 nan 0.000 0.459 306 P HA -0.117 nan 4.420 nan 0.000 0.265 306 P C -0.687 176.464 177.300 -0.249 0.000 1.187 306 P CA 0.204 62.988 63.100 -0.526 0.000 0.766 306 P CB 0.274 31.770 31.700 -0.340 0.000 0.820 307 F N 3.094 122.827 119.950 -0.361 0.000 2.427 307 F HA 0.234 4.766 4.527 0.008 0.000 0.352 307 F C 0.278 176.035 175.800 -0.072 0.000 1.100 307 F CA 0.010 57.918 58.000 -0.153 0.000 1.191 307 F CB 0.662 39.599 39.000 -0.106 0.000 1.128 307 F HN 0.288 nan 8.300 nan 0.000 0.533 308 E N 5.797 125.545 120.200 -0.753 0.000 2.218 308 E HA 0.133 4.488 4.350 0.008 0.000 0.263 308 E C 0.349 176.562 176.600 -0.645 0.000 0.879 308 E CA -0.735 55.377 56.400 -0.481 0.000 0.762 308 E CB 1.951 31.553 29.700 -0.164 0.000 1.166 308 E HN 0.647 nan 8.360 nan 0.000 0.415 309 K N 2.873 123.044 120.400 -0.381 0.000 2.063 309 K HA -0.218 4.107 4.320 0.008 0.000 0.208 309 K C 0.929 177.578 176.600 0.082 0.000 1.048 309 K CA 1.478 57.709 56.287 -0.094 0.000 0.928 309 K CB 0.295 32.858 32.500 0.104 0.000 0.713 309 K HN 0.435 nan 8.250 nan 0.000 0.442 310 E N -0.218 120.027 120.200 0.074 0.000 2.106 310 E HA -0.188 4.167 4.350 0.008 0.000 0.192 310 E C 1.567 178.265 176.600 0.163 0.000 0.984 310 E CA 0.890 57.361 56.400 0.118 0.000 0.806 310 E CB -0.397 29.355 29.700 0.088 0.000 0.750 310 E HN 0.515 nan 8.360 nan 0.000 0.458 311 W N 0.673 121.966 121.300 -0.011 0.000 2.363 311 W HA -0.198 4.467 4.660 0.008 0.000 0.296 311 W C 2.033 178.614 176.519 0.102 0.000 1.212 311 W CA 1.258 58.614 57.345 0.018 0.000 1.260 311 W CB -0.512 28.929 29.460 -0.031 0.000 1.131 311 W HN 0.038 nan 8.180 nan 0.000 0.530 312 F N 0.691 120.664 119.950 0.038 0.000 2.113 312 F HA -0.165 4.367 4.527 0.008 0.000 0.297 312 F C 2.136 177.928 175.800 -0.013 0.000 1.103 312 F CA 2.192 60.185 58.000 -0.011 0.000 1.248 312 F CB -0.655 38.490 39.000 0.241 0.000 0.999 312 F HN -0.197 nan 8.300 nan 0.000 0.475 313 L N 0.126 121.502 121.223 0.254 0.000 2.046 313 L HA -0.233 4.112 4.340 0.008 0.000 0.208 313 L C 2.370 179.321 176.870 0.136 0.000 1.077 313 L CA 1.715 56.701 54.840 0.243 0.000 0.747 313 L CB -0.797 41.423 42.059 0.269 0.000 0.896 313 L HN 0.162 nan 8.230 nan 0.000 0.432 314 E N -0.448 119.758 120.200 0.009 0.000 2.085 314 E HA -0.228 4.126 4.350 0.008 0.000 0.194 314 E C 2.366 178.878 176.600 -0.147 0.000 0.994 314 E CA 0.918 57.289 56.400 -0.048 0.000 0.801 314 E CB 0.005 29.648 29.700 -0.095 0.000 0.743 314 E HN 0.277 nan 8.360 nan 0.000 0.453 315 R N 0.388 120.675 120.500 -0.354 0.000 2.092 315 R HA -0.062 4.283 4.340 0.008 0.000 0.231 315 R C 2.258 178.454 176.300 -0.174 0.000 1.119 315 R CA 0.886 56.750 56.100 -0.394 0.000 0.970 315 R CB -0.594 29.274 30.300 -0.720 0.000 0.864 315 R HN 0.314 nan 8.270 nan 0.000 0.440 316 I N -0.666 119.796 120.570 -0.179 0.000 2.233 316 I HA -0.205 3.969 4.170 0.008 0.000 0.243 316 I C 1.599 177.492 176.117 -0.372 0.000 1.093 316 I CA 1.305 62.419 61.300 -0.309 0.000 1.380 316 I CB -0.172 37.492 38.000 -0.561 0.000 1.067 316 I HN -0.019 nan 8.210 nan 0.000 0.413 317 F N 0.403 120.314 119.950 -0.065 0.000 2.446 317 F HA 0.328 4.859 4.527 0.008 0.000 0.292 317 F C 1.430 177.207 175.800 -0.039 0.000 1.096 317 F CA 0.727 58.705 58.000 -0.037 0.000 1.438 317 F CB -0.275 38.712 39.000 -0.021 0.000 1.107 317 F HN 0.139 nan 8.300 nan 0.000 0.546 318 G N 0.000 108.856 108.800 0.093 0.000 5.446 318 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 318 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 318 G CA 0.000 45.120 45.100 0.034 0.000 0.502 318 G HN 0.000 nan 8.290 nan 0.000 0.925