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 1iqc_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANEPIQPIKA VTPENADMAE LGKMLFFDPR LSKSGFISCN SCHNLSMGGT DATA SEQUENCE DNITTSIGHK WQQGPINAPT VLNSSMNLAQ FWDGRAKDLK EQAAGPIANP DATA SEQUENCE KEMASTHEIA EKVVASMPQY RERFKKVFGS DEVTIDRITT AIAQFEETLV DATA SEQUENCE TPGSKFDKWL EGDKNALNQD ELEGYNLFKG SGCVQCHNGP AVGGSSYQKM DATA SEQUENCE GVFKPYETKN PAAGRMDVTG NEADRNVFKV PTLRNIELTY PYFHDGGAAT DATA SEQUENCE LEQAVETMGR IQLNREFNKD EVSKIVAFLK TLTGDQPDFK LPILPPSNND DATA SEQUENCE TPRSQPYE 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 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 N N 0.863 119.589 118.700 0.042 0.000 4.269 2 N HA -0.042 4.695 4.740 -0.005 0.000 0.324 2 N C -1.352 174.221 175.510 0.105 0.000 2.215 2 N CA 0.112 53.194 53.050 0.054 0.000 2.756 2 N CB -0.283 38.220 38.487 0.026 0.000 0.356 2 N HN 0.410 nan 8.380 nan 0.000 0.554 3 E N 1.360 121.660 120.200 0.166 0.000 2.680 3 E HA -0.076 4.271 4.350 -0.005 0.000 0.278 3 E C -1.277 175.473 176.600 0.250 0.000 1.018 3 E CA -0.204 56.366 56.400 0.283 0.000 0.991 3 E CB 0.146 30.096 29.700 0.418 0.000 1.006 3 E HN 0.366 nan 8.360 nan 0.000 0.464 4 P HA 0.098 nan 4.420 nan 0.000 0.245 4 P C -0.062 177.403 177.300 0.276 0.000 1.212 4 P CA 0.639 63.885 63.100 0.244 0.000 0.774 4 P CB 0.448 32.290 31.700 0.237 0.000 0.999 5 I N -0.360 120.421 120.570 0.351 0.000 2.569 5 I HA 0.325 4.492 4.170 -0.005 0.000 0.296 5 I C -0.045 176.233 176.117 0.267 0.000 1.028 5 I CA -0.985 60.518 61.300 0.338 0.000 1.082 5 I CB 1.989 40.281 38.000 0.486 0.000 1.264 5 I HN -0.201 nan 8.210 nan 0.000 0.429 6 Q N 5.617 125.532 119.800 0.192 0.000 2.348 6 Q HA 0.587 4.924 4.340 -0.005 0.000 0.271 6 Q C -2.478 173.594 176.000 0.119 0.000 1.067 6 Q CA -1.596 54.283 55.803 0.127 0.000 0.839 6 Q CB 1.453 30.241 28.738 0.083 0.000 1.354 6 Q HN 0.299 nan 8.270 nan 0.000 0.447 7 P HA 0.154 nan 4.420 nan 0.000 0.274 7 P C -0.682 176.644 177.300 0.044 0.000 1.237 7 P CA -0.163 62.974 63.100 0.061 0.000 0.793 7 P CB 0.596 32.308 31.700 0.020 0.000 0.977 8 I N 2.066 122.657 120.570 0.036 0.000 2.396 8 I HA 0.214 4.381 4.170 -0.005 0.000 0.292 8 I C 0.749 176.868 176.117 0.003 0.000 0.999 8 I CA -0.559 60.750 61.300 0.016 0.000 1.310 8 I CB 0.717 38.722 38.000 0.008 0.000 1.404 8 I HN 0.077 nan 8.210 nan 0.000 0.496 9 K N 4.665 125.063 120.400 -0.004 0.000 2.123 9 K HA 0.599 4.916 4.320 -0.005 0.000 0.259 9 K C -0.367 176.223 176.600 -0.016 0.000 0.960 9 K CA -0.640 55.642 56.287 -0.010 0.000 0.872 9 K CB 1.926 34.420 32.500 -0.010 0.000 1.079 9 K HN 0.667 nan 8.250 nan 0.000 0.440 10 A N 1.668 124.479 122.820 -0.015 0.000 2.483 10 A HA 0.285 4.602 4.320 -0.005 0.000 0.238 10 A C -0.187 177.385 177.584 -0.021 0.000 1.070 10 A CA -0.227 51.800 52.037 -0.018 0.000 0.770 10 A CB 0.234 19.227 19.000 -0.013 0.000 1.008 10 A HN 0.357 nan 8.150 nan 0.000 0.497 11 V N 2.315 122.213 119.914 -0.026 0.000 2.444 11 V HA 0.481 4.598 4.120 -0.005 0.000 0.294 11 V C 0.321 176.399 176.094 -0.026 0.000 1.022 11 V CA -0.106 62.175 62.300 -0.031 0.000 0.850 11 V CB 1.711 33.507 31.823 -0.045 0.000 0.992 11 V HN 1.076 nan 8.190 nan 0.000 0.426 12 T N 3.113 117.653 114.554 -0.023 0.000 2.767 12 T HA 0.602 4.949 4.350 -0.005 0.000 0.284 12 T C -2.408 172.277 174.700 -0.024 0.000 0.973 12 T CA -1.949 60.140 62.100 -0.019 0.000 0.996 12 T CB 1.119 69.978 68.868 -0.016 0.000 0.927 12 T HN 0.422 nan 8.240 nan 0.000 0.456 13 P HA 0.111 nan 4.420 nan 0.000 0.262 13 P C 0.782 178.063 177.300 -0.032 0.000 1.182 13 P CA -0.050 63.033 63.100 -0.028 0.000 0.761 13 P CB 0.611 32.298 31.700 -0.021 0.000 0.795 14 E N 2.888 123.066 120.200 -0.036 0.000 2.150 14 E HA -0.163 4.184 4.350 -0.005 0.000 0.193 14 E C 0.281 176.851 176.600 -0.049 0.000 0.985 14 E CA 1.220 57.597 56.400 -0.038 0.000 0.814 14 E CB -0.106 29.572 29.700 -0.036 0.000 0.752 14 E HN 0.301 nan 8.360 nan 0.000 0.466 15 N N -0.535 118.130 118.700 -0.059 0.000 2.576 15 N HA 0.230 4.967 4.740 -0.005 0.000 0.269 15 N C 0.051 175.514 175.510 -0.077 0.000 1.058 15 N CA 0.491 53.491 53.050 -0.082 0.000 0.860 15 N CB 1.274 39.687 38.487 -0.123 0.000 1.249 15 N HN 0.090 nan 8.380 nan 0.000 0.525 16 A N 3.137 125.919 122.820 -0.064 0.000 1.873 16 A HA -0.186 4.131 4.320 -0.005 0.000 0.218 16 A C 1.411 178.954 177.584 -0.069 0.000 1.193 16 A CA 1.757 53.761 52.037 -0.054 0.000 0.629 16 A CB -0.292 18.681 19.000 -0.044 0.000 0.826 16 A HN 0.659 nan 8.150 nan 0.000 0.447 17 D N -1.016 119.330 120.400 -0.090 0.000 2.178 17 D HA -0.138 4.499 4.640 -0.005 0.000 0.201 17 D C 1.867 178.085 176.300 -0.137 0.000 0.980 17 D CA 1.354 55.291 54.000 -0.105 0.000 0.842 17 D CB -0.339 40.393 40.800 -0.114 0.000 0.948 17 D HN 0.555 nan 8.370 nan 0.000 0.472 18 M N 0.354 119.853 119.600 -0.168 0.000 2.132 18 M HA -0.110 4.367 4.480 -0.005 0.000 0.263 18 M C 2.008 178.254 176.300 -0.090 0.000 1.065 18 M CA 1.432 56.617 55.300 -0.191 0.000 1.122 18 M CB 0.091 32.557 32.600 -0.224 0.000 1.365 18 M HN 0.007 nan 8.290 nan 0.000 0.411 19 A N -0.174 122.618 122.820 -0.047 0.000 1.978 19 A HA -0.221 4.096 4.320 -0.005 0.000 0.220 19 A C 1.821 179.394 177.584 -0.018 0.000 1.170 19 A CA 2.120 54.176 52.037 0.031 0.000 0.636 19 A CB -0.737 18.288 19.000 0.043 0.000 0.810 19 A HN 0.615 nan 8.150 nan 0.000 0.448 20 E N -0.326 119.827 120.200 -0.077 0.000 2.047 20 E HA -0.130 4.217 4.350 -0.005 0.000 0.191 20 E C 1.811 178.328 176.600 -0.139 0.000 0.987 20 E CA 1.136 57.458 56.400 -0.130 0.000 0.799 20 E CB -0.398 29.243 29.700 -0.098 0.000 0.752 20 E HN 0.409 nan 8.360 nan 0.000 0.449 21 L N 0.038 121.206 121.223 -0.091 0.000 2.042 21 L HA 0.002 4.339 4.340 -0.005 0.000 0.210 21 L C 2.146 178.987 176.870 -0.048 0.000 1.076 21 L CA 2.500 57.314 54.840 -0.043 0.000 0.749 21 L CB -1.107 40.884 42.059 -0.113 0.000 0.893 21 L HN 0.233 nan 8.230 nan 0.000 0.432 22 G N -0.863 107.896 108.800 -0.067 0.000 2.422 22 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.218 22 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.218 22 G C 1.709 176.446 174.900 -0.272 0.000 1.146 22 G CA 0.811 45.897 45.100 -0.023 0.000 0.769 22 G HN 0.465 nan 8.290 nan 0.000 0.547 23 K N -0.261 119.737 120.400 -0.671 0.000 2.026 23 K HA -0.015 4.302 4.320 -0.005 0.000 0.208 23 K C 2.571 178.917 176.600 -0.423 0.000 1.048 23 K CA 1.144 56.639 56.287 -1.320 0.000 0.929 23 K CB -0.229 31.593 32.500 -1.130 0.000 0.713 23 K HN 0.313 nan 8.250 nan 0.000 0.439 24 M N 0.771 120.259 119.600 -0.186 0.000 2.086 24 M HA -0.177 4.300 4.480 -0.005 0.000 0.261 24 M C 2.174 178.584 176.300 0.183 0.000 1.067 24 M CA 1.548 56.872 55.300 0.040 0.000 1.116 24 M CB -0.270 32.407 32.600 0.129 0.000 1.348 24 M HN 0.131 nan 8.290 nan 0.000 0.407 25 L N -1.192 120.118 121.223 0.146 0.000 2.083 25 L HA -0.205 4.132 4.340 -0.005 0.000 0.209 25 L C 2.436 179.388 176.870 0.137 0.000 1.083 25 L CA 1.169 56.084 54.840 0.126 0.000 0.752 25 L CB -0.685 41.414 42.059 0.067 0.000 0.899 25 L HN 0.212 nan 8.230 nan 0.000 0.433 26 F N -0.180 119.773 119.950 0.005 0.000 2.216 26 F HA -0.222 4.303 4.527 -0.004 0.000 0.300 26 F C 1.719 177.472 175.800 -0.078 0.000 1.085 26 F CA 1.448 59.443 58.000 -0.008 0.000 1.326 26 F CB 0.019 39.027 39.000 0.012 0.000 1.027 26 F HN -0.074 nan 8.300 nan 0.000 0.497 27 F N -0.687 119.348 119.950 0.142 0.000 2.695 27 F HA 0.148 4.672 4.527 -0.004 0.000 0.303 27 F C 0.532 176.355 175.800 0.038 0.000 1.091 27 F CA -0.254 57.804 58.000 0.097 0.000 1.300 27 F CB -0.196 38.880 39.000 0.126 0.000 1.071 27 F HN -0.259 nan 8.300 nan 0.000 0.578 28 D N 2.603 123.109 120.400 0.176 0.000 2.365 28 D HA 0.112 4.749 4.640 -0.005 0.000 0.237 28 D C -1.645 174.689 176.300 0.057 0.000 1.190 28 D CA -2.063 52.021 54.000 0.141 0.000 0.867 28 D CB 1.403 42.314 40.800 0.184 0.000 1.050 28 D HN 0.039 nan 8.370 nan 0.000 0.491 29 P HA -0.036 nan 4.420 nan 0.000 0.234 29 P C 0.817 178.139 177.300 0.038 0.000 1.167 29 P CA 0.271 63.377 63.100 0.011 0.000 0.763 29 P CB 0.369 32.075 31.700 0.009 0.000 0.835 30 R N -0.446 120.089 120.500 0.059 0.000 2.323 30 R HA 0.170 4.507 4.340 -0.005 0.000 0.198 30 R C 2.080 178.396 176.300 0.027 0.000 0.988 30 R CA 0.212 56.345 56.100 0.055 0.000 1.041 30 R CB -0.451 29.896 30.300 0.078 0.000 0.926 30 R HN 0.270 nan 8.270 nan 0.000 0.476 31 L N 0.693 121.923 121.223 0.012 0.000 2.478 31 L HA 0.012 4.349 4.340 -0.005 0.000 0.223 31 L C 0.913 177.777 176.870 -0.009 0.000 1.140 31 L CA 0.242 55.079 54.840 -0.005 0.000 0.842 31 L CB -0.190 41.859 42.059 -0.016 0.000 0.953 31 L HN 0.134 nan 8.230 nan 0.000 0.452 32 S N -1.369 114.328 115.700 -0.006 0.000 2.654 32 S HA 0.166 4.633 4.470 -0.005 0.000 0.283 32 S C 0.861 175.446 174.600 -0.025 0.000 1.180 32 S CA -0.778 57.413 58.200 -0.016 0.000 1.021 32 S CB 2.245 65.450 63.200 0.009 0.000 1.018 32 S HN 0.091 nan 8.310 nan 0.000 0.532 33 K N 0.949 121.293 120.400 -0.094 0.000 2.057 33 K HA -0.137 4.180 4.320 -0.005 0.000 0.207 33 K C 2.078 178.659 176.600 -0.031 0.000 1.049 33 K CA 1.837 58.046 56.287 -0.130 0.000 0.931 33 K CB -0.573 31.714 32.500 -0.355 0.000 0.714 33 K HN 0.791 nan 8.250 nan 0.000 0.440 34 S N -0.854 114.881 115.700 0.059 0.000 2.481 34 S HA 0.045 4.512 4.470 -0.005 0.000 0.231 34 S C 1.389 176.058 174.600 0.114 0.000 0.996 34 S CA 0.696 58.982 58.200 0.144 0.000 0.942 34 S CB -0.166 63.200 63.200 0.276 0.000 0.768 34 S HN 0.568 nan 8.310 nan 0.000 0.520 35 G N 0.480 109.346 108.800 0.109 0.000 2.179 35 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.257 35 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.257 35 G C 0.127 175.148 174.900 0.201 0.000 1.010 35 G CA 0.501 45.670 45.100 0.115 0.000 0.736 35 G HN 0.697 nan 8.290 nan 0.000 0.513 36 F N -0.203 119.758 119.950 0.017 0.000 2.784 36 F HA 0.525 5.050 4.527 -0.005 0.000 0.323 36 F C 0.703 176.511 175.800 0.013 0.000 1.085 36 F CA -0.854 57.159 58.000 0.021 0.000 1.196 36 F CB 0.682 39.692 39.000 0.017 0.000 1.053 36 F HN 0.086 nan 8.300 nan 0.000 0.578 37 I N 1.497 122.048 120.570 -0.031 0.000 2.406 37 I HA 0.330 4.497 4.170 -0.005 0.000 0.290 37 I C -0.083 175.955 176.117 -0.132 0.000 0.999 37 I CA -0.614 60.598 61.300 -0.145 0.000 1.124 37 I CB 1.583 39.553 38.000 -0.051 0.000 1.289 37 I HN 0.068 nan 8.210 nan 0.000 0.441 38 S N 3.451 119.031 115.700 -0.200 0.000 2.751 38 S HA 0.347 4.814 4.470 -0.005 0.000 0.310 38 S C 0.857 175.254 174.600 -0.339 0.000 1.128 38 S CA -0.740 57.327 58.200 -0.222 0.000 0.931 38 S CB 1.476 64.556 63.200 -0.200 0.000 1.177 38 S HN 0.690 nan 8.310 nan 0.000 0.530 39 C N 1.286 120.266 119.300 -0.534 0.000 2.413 39 C HA -0.039 4.418 4.460 -0.005 0.000 0.276 39 C C 2.750 177.301 174.990 -0.731 0.000 1.248 39 C CA 1.065 59.637 59.018 -0.744 0.000 1.742 39 C CB -1.705 25.129 27.740 -1.510 0.000 2.017 39 C HN 0.978 nan 8.230 nan 0.000 0.481 40 N N 1.019 119.214 118.700 -0.842 0.000 2.364 40 N HA -0.112 4.625 4.740 -0.005 0.000 0.183 40 N C 1.593 176.967 175.510 -0.226 0.000 1.022 40 N CA 1.097 53.913 53.050 -0.391 0.000 0.883 40 N CB -0.011 38.115 38.487 -0.603 0.000 0.965 40 N HN 0.478 nan 8.380 nan 0.000 0.438 41 S N -0.332 115.204 115.700 -0.274 0.000 2.368 41 S HA -0.084 4.383 4.470 -0.005 0.000 0.225 41 S C 1.947 176.406 174.600 -0.235 0.000 1.030 41 S CA 0.935 58.992 58.200 -0.240 0.000 0.999 41 S CB -0.077 62.955 63.200 -0.280 0.000 0.844 41 S HN 0.529 nan 8.310 nan 0.000 0.459 42 C N 0.417 119.538 119.300 -0.298 0.000 2.799 42 C HA 0.262 4.719 4.460 -0.005 0.000 0.267 42 C C 0.568 175.213 174.990 -0.575 0.000 1.257 42 C CA -0.410 58.354 59.018 -0.422 0.000 1.702 42 C CB -0.809 26.634 27.740 -0.495 0.000 1.934 42 C HN 0.533 nan 8.230 nan 0.000 0.594 43 H N 0.874 119.906 119.070 -0.064 0.000 2.439 43 H HA 0.174 4.727 4.556 -0.005 0.000 0.228 43 H C -0.573 174.809 175.328 0.090 0.000 1.423 43 H CA -0.166 55.905 56.048 0.039 0.000 1.386 43 H CB -0.390 29.459 29.762 0.144 0.000 1.641 43 H HN 0.440 nan 8.280 nan 0.000 0.508 44 N N 2.359 121.110 118.700 0.084 0.000 2.423 44 N HA -0.015 4.722 4.740 -0.005 0.000 0.275 44 N C 1.136 176.724 175.510 0.130 0.000 1.283 44 N CA -0.225 52.875 53.050 0.084 0.000 0.932 44 N CB 0.599 39.101 38.487 0.025 0.000 1.185 44 N HN 0.439 nan 8.380 nan 0.000 0.483 45 L N 2.043 123.389 121.223 0.204 0.000 2.633 45 L HA -0.085 4.252 4.340 -0.005 0.000 0.235 45 L C 1.526 178.477 176.870 0.135 0.000 1.163 45 L CA 0.452 55.414 54.840 0.204 0.000 0.859 45 L CB -0.109 42.179 42.059 0.381 0.000 0.973 45 L HN 0.572 nan 8.230 nan 0.000 0.451 46 S N -0.980 114.795 115.700 0.125 0.000 2.503 46 S HA 0.163 4.630 4.470 -0.005 0.000 0.215 46 S C 1.685 176.312 174.600 0.045 0.000 1.003 46 S CA 0.369 58.613 58.200 0.073 0.000 0.910 46 S CB 0.301 63.554 63.200 0.088 0.000 0.790 46 S HN 0.288 nan 8.310 nan 0.000 0.514 47 M N -0.082 119.543 119.600 0.041 0.000 2.308 47 M HA 0.319 4.796 4.480 -0.005 0.000 0.269 47 M C 1.308 177.598 176.300 -0.016 0.000 1.040 47 M CA 0.491 55.799 55.300 0.013 0.000 1.024 47 M CB 0.290 32.886 32.600 -0.007 0.000 1.465 47 M HN 0.408 nan 8.290 nan 0.000 0.517 48 G N -0.175 108.625 108.800 0.000 0.000 2.183 48 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.168 48 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.168 48 G C 0.752 175.651 174.900 -0.002 0.000 1.008 48 G CA -0.059 45.032 45.100 -0.016 0.000 0.677 48 G HN 0.733 nan 8.290 nan 0.000 0.498 49 G N -1.409 107.417 108.800 0.042 0.000 2.141 49 G HA2 0.240 4.197 3.960 -0.005 0.000 0.231 49 G HA3 0.240 4.197 3.960 -0.005 0.000 0.231 49 G C 0.676 175.677 174.900 0.168 0.000 0.984 49 G CA 1.503 46.668 45.100 0.107 0.000 0.660 49 G HN 2.538 nan 8.290 nan 0.000 0.525 50 T N -3.056 111.526 114.554 0.046 0.000 2.804 50 T HA 0.604 4.951 4.350 -0.005 0.000 0.290 50 T C 0.378 175.012 174.700 -0.109 0.000 1.099 50 T CA 0.473 62.564 62.100 -0.015 0.000 1.011 50 T CB 1.783 70.608 68.868 -0.072 0.000 1.291 50 T HN 0.182 nan 8.240 nan 0.000 0.523 51 D N -0.728 119.578 120.400 -0.157 0.000 2.349 51 D HA 0.117 4.754 4.640 -0.005 0.000 0.214 51 D C 0.379 176.595 176.300 -0.139 0.000 1.063 51 D CA -0.460 53.448 54.000 -0.154 0.000 0.847 51 D CB -0.573 40.117 40.800 -0.184 0.000 0.933 51 D HN 0.590 nan 8.370 nan 0.000 0.513 52 N N 0.273 118.859 118.700 -0.190 0.000 2.721 52 N HA -0.168 4.569 4.740 -0.005 0.000 0.249 52 N C -0.293 175.155 175.510 -0.103 0.000 1.072 52 N CA 1.245 54.150 53.050 -0.241 0.000 0.710 52 N CB -1.316 37.010 38.487 -0.268 0.000 0.993 52 N HN 0.644 nan 8.380 nan 0.000 0.547 53 I N -5.771 114.744 120.570 -0.091 0.000 3.174 53 I HA 0.431 4.598 4.170 -0.005 0.000 0.313 53 I C 1.856 177.945 176.117 -0.047 0.000 1.155 53 I CA -0.743 60.528 61.300 -0.048 0.000 0.977 53 I CB 1.371 39.342 38.000 -0.048 0.000 1.248 53 I HN -0.091 nan 8.210 nan 0.000 0.453 54 T N 0.038 114.576 114.554 -0.025 0.000 2.544 54 T HA -0.130 4.217 4.350 -0.005 0.000 0.264 54 T C 0.907 175.597 174.700 -0.017 0.000 1.096 54 T CA 2.036 64.125 62.100 -0.018 0.000 1.181 54 T CB -1.024 67.841 68.868 -0.005 0.000 0.864 54 T HN 0.944 nan 8.240 nan 0.000 0.415 55 T N -1.073 113.467 114.554 -0.023 0.000 2.906 55 T HA 0.638 4.985 4.350 -0.005 0.000 0.295 55 T C -0.515 174.150 174.700 -0.060 0.000 1.075 55 T CA -0.946 61.141 62.100 -0.021 0.000 1.005 55 T CB 2.029 70.891 68.868 -0.011 0.000 1.136 55 T HN 0.236 nan 8.240 nan 0.000 0.498 56 S N 1.414 117.076 115.700 -0.063 0.000 2.572 56 S HA 0.350 4.817 4.470 -0.005 0.000 0.279 56 S C 0.358 174.856 174.600 -0.170 0.000 1.341 56 S CA -0.756 57.371 58.200 -0.122 0.000 1.043 56 S CB -0.052 63.086 63.200 -0.104 0.000 0.887 56 S HN 0.550 nan 8.310 nan 0.000 0.516 57 I N 3.244 123.650 120.570 -0.274 0.000 2.352 57 I HA 0.300 4.467 4.170 -0.005 0.000 0.290 57 I C 1.061 177.023 176.117 -0.259 0.000 1.036 57 I CA 0.158 61.206 61.300 -0.420 0.000 1.336 57 I CB 0.040 37.581 38.000 -0.765 0.000 1.407 57 I HN 0.710 nan 8.210 nan 0.000 0.497 58 G N 5.437 114.145 108.800 -0.153 0.000 2.828 58 G HA2 0.170 4.127 3.960 -0.005 0.000 0.244 58 G HA3 0.170 4.127 3.960 -0.005 0.000 0.244 58 G C -0.233 174.697 174.900 0.050 0.000 1.365 58 G CA -0.524 44.556 45.100 -0.034 0.000 1.041 58 G HN 0.695 nan 8.290 nan 0.000 0.560 59 H N 0.408 119.484 119.070 0.010 0.000 3.094 59 H HA -0.013 4.540 4.556 -0.005 0.000 0.320 59 H C 0.259 175.635 175.328 0.081 0.000 1.000 59 H CA 1.204 57.280 56.048 0.047 0.000 1.413 59 H CB 0.108 29.888 29.762 0.029 0.000 1.405 59 H HN 0.534 nan 8.280 nan 0.000 0.586 60 K N 4.349 124.566 120.400 -0.306 0.000 3.071 60 K HA -0.237 4.080 4.320 -0.005 0.000 0.265 60 K C 0.022 176.715 176.600 0.155 0.000 1.060 60 K CA 0.860 57.058 56.287 -0.149 0.000 0.767 60 K CB -1.095 31.257 32.500 -0.248 0.000 1.241 60 K HN 0.864 nan 8.250 nan 0.000 0.486 61 W N 0.621 121.901 121.300 -0.033 0.000 5.538 61 W HA -0.301 4.356 4.660 -0.005 0.000 0.377 61 W C -0.401 176.125 176.519 0.011 0.000 1.406 61 W CA 1.226 58.576 57.345 0.008 0.000 0.940 61 W CB -1.644 27.821 29.460 0.008 0.000 2.536 61 W HN 0.434 nan 8.180 nan 0.000 1.504 62 Q N 0.522 120.377 119.800 0.091 0.000 2.332 62 Q HA 0.052 4.389 4.340 -0.005 0.000 0.263 62 Q C 0.559 176.561 176.000 0.004 0.000 0.979 62 Q CA 0.228 56.071 55.803 0.067 0.000 0.885 62 Q CB 0.816 29.589 28.738 0.058 0.000 1.218 62 Q HN 0.182 nan 8.270 nan 0.000 0.405 63 Q N 1.507 121.326 119.800 0.031 0.000 2.323 63 Q HA 0.243 4.580 4.340 -0.005 0.000 0.257 63 Q C -0.113 175.885 176.000 -0.003 0.000 1.022 63 Q CA -0.469 55.336 55.803 0.003 0.000 0.919 63 Q CB 0.652 29.414 28.738 0.040 0.000 1.220 63 Q HN 0.801 nan 8.270 nan 0.000 0.427 64 G N 4.237 113.021 108.800 -0.026 0.000 2.559 64 G HA2 0.042 3.999 3.960 -0.005 0.000 0.235 64 G HA3 0.042 3.999 3.960 -0.005 0.000 0.235 64 G C -1.623 173.281 174.900 0.008 0.000 1.266 64 G CA -0.848 44.247 45.100 -0.008 0.000 0.847 64 G HN 0.689 nan 8.290 nan 0.000 0.583 65 P HA 0.170 nan 4.420 nan 0.000 0.240 65 P C 0.304 177.622 177.300 0.029 0.000 1.190 65 P CA 0.571 63.685 63.100 0.023 0.000 0.781 65 P CB 0.745 32.458 31.700 0.022 0.000 0.931 66 I N -0.938 119.655 120.570 0.037 0.000 2.984 66 I HA 0.256 4.423 4.170 -0.005 0.000 0.303 66 I C -1.028 175.132 176.117 0.072 0.000 1.381 66 I CA -1.146 60.170 61.300 0.027 0.000 0.988 66 I CB 2.539 40.551 38.000 0.020 0.000 1.307 66 I HN -0.299 nan 8.210 nan 0.000 0.460 67 N N 3.993 122.729 118.700 0.060 0.000 2.483 67 N HA 0.214 4.951 4.740 -0.005 0.000 0.264 67 N C -0.511 175.209 175.510 0.349 0.000 1.197 67 N CA 0.051 53.191 53.050 0.151 0.000 0.927 67 N CB 1.374 39.940 38.487 0.130 0.000 1.065 67 N HN 0.635 nan 8.380 nan 0.000 0.461 68 A N 5.565 128.516 122.820 0.218 0.000 2.404 68 A HA 0.329 4.646 4.320 -0.005 0.000 0.273 68 A C -1.987 175.761 177.584 0.273 0.000 1.144 68 A CA -1.128 51.056 52.037 0.246 0.000 0.806 68 A CB 0.189 19.196 19.000 0.011 0.000 1.080 68 A HN 0.589 nan 8.150 nan 0.000 0.509 69 P HA 0.193 nan 4.420 nan 0.000 0.276 69 P C 0.109 177.502 177.300 0.156 0.000 1.261 69 P CA -0.173 63.013 63.100 0.143 0.000 0.800 69 P CB 0.784 32.432 31.700 -0.088 0.000 1.066 70 T N -0.709 113.878 114.554 0.055 0.000 2.910 70 T HA 0.174 4.521 4.350 -0.005 0.000 0.293 70 T C 1.269 175.932 174.700 -0.062 0.000 1.015 70 T CA -0.531 61.595 62.100 0.043 0.000 1.094 70 T CB -0.037 68.833 68.868 0.003 0.000 0.968 70 T HN 0.234 nan 8.240 nan 0.000 0.521 71 V N 3.645 123.503 119.914 -0.093 0.000 3.541 71 V HA 0.364 4.481 4.120 -0.005 0.000 0.267 71 V C 0.970 176.975 176.094 -0.148 0.000 1.213 71 V CA 0.346 62.541 62.300 -0.175 0.000 1.149 71 V CB -0.981 30.736 31.823 -0.176 0.000 0.822 71 V HN 0.687 nan 8.190 nan 0.000 0.462 72 L N 3.044 124.205 121.223 -0.102 0.000 2.477 72 L HA 0.312 4.649 4.340 -0.005 0.000 0.272 72 L C 1.017 177.829 176.870 -0.097 0.000 1.157 72 L CA 0.288 55.067 54.840 -0.101 0.000 0.889 72 L CB -0.230 41.789 42.059 -0.066 0.000 1.158 72 L HN 0.431 nan 8.230 nan 0.000 0.473 73 N N 0.664 119.299 118.700 -0.108 0.000 2.900 73 N HA -0.226 4.511 4.740 -0.005 0.000 0.240 73 N C 1.452 176.903 175.510 -0.099 0.000 0.953 73 N CA 1.261 54.256 53.050 -0.092 0.000 0.950 73 N CB -0.909 37.539 38.487 -0.065 0.000 1.102 73 N HN 0.840 nan 8.380 nan 0.000 0.593 74 S N -0.111 115.516 115.700 -0.122 0.000 2.420 74 S HA -0.183 4.284 4.470 -0.005 0.000 0.237 74 S C 1.948 176.475 174.600 -0.122 0.000 1.023 74 S CA 1.597 59.717 58.200 -0.133 0.000 0.991 74 S CB -0.520 62.581 63.200 -0.166 0.000 0.792 74 S HN 0.570 nan 8.310 nan 0.000 0.488 75 S N 1.307 116.937 115.700 -0.117 0.000 2.500 75 S HA 0.062 4.529 4.470 -0.005 0.000 0.239 75 S C 1.575 176.128 174.600 -0.079 0.000 0.989 75 S CA 0.989 59.130 58.200 -0.099 0.000 0.951 75 S CB -0.724 62.417 63.200 -0.099 0.000 0.759 75 S HN 0.604 nan 8.310 nan 0.000 0.523 76 M N 1.020 120.574 119.600 -0.076 0.000 2.502 76 M HA 0.214 4.691 4.480 -0.005 0.000 0.243 76 M C -0.230 176.031 176.300 -0.066 0.000 1.130 76 M CA -0.207 55.057 55.300 -0.060 0.000 1.055 76 M CB -0.105 32.467 32.600 -0.047 0.000 1.457 76 M HN 0.151 nan 8.290 nan 0.000 0.488 77 N N 1.970 120.620 118.700 -0.084 0.000 2.441 77 N HA 0.005 4.742 4.740 -0.005 0.000 0.251 77 N C 1.107 176.564 175.510 -0.088 0.000 1.242 77 N CA 0.106 53.099 53.050 -0.096 0.000 0.898 77 N CB 0.781 39.199 38.487 -0.114 0.000 1.100 77 N HN 0.328 nan 8.380 nan 0.000 0.443 78 L N -0.904 120.253 121.223 -0.110 0.000 2.201 78 L HA 0.233 4.570 4.340 -0.005 0.000 0.212 78 L C 0.642 177.482 176.870 -0.051 0.000 1.105 78 L CA 0.980 55.761 54.840 -0.098 0.000 0.775 78 L CB -0.022 41.935 42.059 -0.170 0.000 0.913 78 L HN 0.467 nan 8.230 nan 0.000 0.440 79 A N -0.756 122.040 122.820 -0.041 0.000 2.581 79 A HA 0.696 5.013 4.320 -0.005 0.000 0.290 79 A C -1.481 176.099 177.584 -0.006 0.000 1.119 79 A CA -0.815 51.239 52.037 0.028 0.000 0.670 79 A CB 1.062 20.157 19.000 0.160 0.000 1.280 79 A HN 0.159 nan 8.150 nan 0.000 0.425 80 Q N -0.273 119.518 119.800 -0.015 0.000 2.306 80 Q HA 0.823 5.160 4.340 -0.005 0.000 0.265 80 Q C -1.057 174.937 176.000 -0.011 0.000 1.022 80 Q CA -0.263 55.452 55.803 -0.148 0.000 0.853 80 Q CB 1.522 30.048 28.738 -0.354 0.000 1.327 80 Q HN 0.803 nan 8.270 nan 0.000 0.449 81 F N -1.711 118.253 119.950 0.023 0.000 2.183 81 F HA -0.257 4.267 4.527 -0.004 0.000 0.318 81 F C 0.154 176.026 175.800 0.121 0.000 1.269 81 F CA -0.547 57.502 58.000 0.082 0.000 0.912 81 F CB -0.353 38.727 39.000 0.134 0.000 4.135 81 F HN 0.660 nan 8.300 nan 0.000 0.137 82 W N 0.824 122.364 121.300 0.399 0.000 2.350 82 W HA -0.174 4.484 4.660 -0.004 0.000 0.289 82 W C 2.092 178.803 176.519 0.320 0.000 1.215 82 W CA 1.631 59.190 57.345 0.357 0.000 1.236 82 W CB -0.209 29.472 29.460 0.368 0.000 1.130 82 W HN 0.563 nan 8.180 nan 0.000 0.541 83 D N -1.681 118.972 120.400 0.422 0.000 2.369 83 D HA 0.137 4.774 4.640 -0.005 0.000 0.211 83 D C 1.686 178.056 176.300 0.116 0.000 1.077 83 D CA 0.607 54.702 54.000 0.157 0.000 0.842 83 D CB -0.557 40.261 40.800 0.030 0.000 0.947 83 D HN 0.092 nan 8.370 nan 0.000 0.509 84 G N 2.295 111.289 108.800 0.323 0.000 2.225 84 G HA2 -0.423 3.534 3.960 -0.005 0.000 0.267 84 G HA3 -0.423 3.534 3.960 -0.005 0.000 0.267 84 G C 1.054 176.086 174.900 0.220 0.000 1.024 84 G CA 0.595 45.901 45.100 0.343 0.000 0.784 84 G HN 0.619 nan 8.290 nan 0.000 0.507 85 R N -0.753 119.887 120.500 0.232 0.000 2.235 85 R HA 0.463 4.800 4.340 -0.005 0.000 0.213 85 R C 1.166 177.599 176.300 0.222 0.000 1.059 85 R CA 1.063 57.265 56.100 0.171 0.000 0.997 85 R CB 0.112 30.477 30.300 0.109 0.000 0.884 85 R HN 1.026 nan 8.270 nan 0.000 0.462 86 A N 1.614 124.620 122.820 0.309 0.000 2.276 86 A HA 0.243 4.560 4.320 -0.005 0.000 0.316 86 A C 0.596 178.236 177.584 0.094 0.000 1.229 86 A CA -0.803 51.355 52.037 0.202 0.000 0.851 86 A CB 1.429 20.524 19.000 0.159 0.000 1.165 86 A HN 0.284 nan 8.150 nan 0.000 0.513 87 K N 1.108 121.549 120.400 0.068 0.000 2.057 87 K HA -0.143 4.174 4.320 -0.005 0.000 0.207 87 K C -0.005 176.601 176.600 0.010 0.000 1.049 87 K CA 2.172 58.485 56.287 0.043 0.000 0.931 87 K CB -0.008 32.515 32.500 0.038 0.000 0.714 87 K HN 0.933 nan 8.250 nan 0.000 0.440 88 D N -2.851 117.541 120.400 -0.012 0.000 2.759 88 D HA 0.061 4.698 4.640 -0.005 0.000 0.321 88 D C 0.748 177.006 176.300 -0.070 0.000 1.267 88 D CA -0.706 53.270 54.000 -0.040 0.000 0.933 88 D CB 0.124 40.910 40.800 -0.024 0.000 1.431 88 D HN -0.087 nan 8.370 nan 0.000 0.504 89 L N -0.397 120.780 121.223 -0.077 0.000 2.042 89 L HA -0.122 4.215 4.340 -0.005 0.000 0.210 89 L C 2.492 179.330 176.870 -0.054 0.000 1.076 89 L CA 1.448 56.235 54.840 -0.088 0.000 0.749 89 L CB -0.426 41.587 42.059 -0.076 0.000 0.893 89 L HN 0.514 nan 8.230 nan 0.000 0.432 90 K N 0.455 120.839 120.400 -0.026 0.000 2.026 90 K HA -0.260 4.057 4.320 -0.005 0.000 0.208 90 K C 2.097 178.693 176.600 -0.006 0.000 1.048 90 K CA 1.787 58.070 56.287 -0.007 0.000 0.929 90 K CB -0.075 32.428 32.500 0.004 0.000 0.713 90 K HN 0.263 nan 8.250 nan 0.000 0.439 91 E N 0.159 120.358 120.200 -0.002 0.000 2.077 91 E HA -0.242 4.105 4.350 -0.005 0.000 0.193 91 E C 2.207 178.833 176.600 0.042 0.000 0.989 91 E CA 0.962 57.378 56.400 0.027 0.000 0.800 91 E CB 0.044 29.770 29.700 0.042 0.000 0.746 91 E HN 0.305 nan 8.360 nan 0.000 0.452 92 Q N 0.746 120.528 119.800 -0.031 0.000 2.030 92 Q HA -0.195 4.142 4.340 -0.005 0.000 0.204 92 Q C 2.033 178.033 176.000 0.001 0.000 0.986 92 Q CA 1.882 57.613 55.803 -0.120 0.000 0.843 92 Q CB -0.467 28.038 28.738 -0.387 0.000 0.904 92 Q HN 0.321 nan 8.270 nan 0.000 0.420 93 A N 0.712 123.526 122.820 -0.010 0.000 2.042 93 A HA -0.159 4.157 4.320 -0.005 0.000 0.222 93 A C 2.248 179.869 177.584 0.063 0.000 1.167 93 A CA 2.147 54.202 52.037 0.030 0.000 0.649 93 A CB -0.784 18.231 19.000 0.026 0.000 0.809 93 A HN 0.527 nan 8.150 nan 0.000 0.457 94 A N -0.742 122.118 122.820 0.066 0.000 2.066 94 A HA 0.259 4.575 4.320 -0.005 0.000 0.218 94 A C 2.256 179.999 177.584 0.266 0.000 1.157 94 A CA 1.526 53.619 52.037 0.093 0.000 0.670 94 A CB -1.065 17.944 19.000 0.015 0.000 0.804 94 A HN 0.654 nan 8.150 nan 0.000 0.453 95 G N 0.748 109.695 108.800 0.244 0.000 2.484 95 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.215 95 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.215 95 G C -0.184 174.829 174.900 0.189 0.000 1.219 95 G CA 1.237 46.488 45.100 0.252 0.000 0.791 95 G HN 0.463 nan 8.290 nan 0.000 0.550 96 P HA -0.145 nan 4.420 nan 0.000 0.215 96 P C 1.942 179.288 177.300 0.077 0.000 1.163 96 P CA 1.089 64.263 63.100 0.124 0.000 0.894 96 P CB -0.154 31.615 31.700 0.115 0.000 0.791 97 I N -1.139 119.487 120.570 0.093 0.000 2.194 97 I HA -0.254 3.913 4.170 -0.005 0.000 0.246 97 I C 1.990 178.139 176.117 0.053 0.000 1.093 97 I CA 1.842 63.191 61.300 0.081 0.000 1.355 97 I CB -0.657 37.423 38.000 0.134 0.000 1.046 97 I HN -0.061 nan 8.210 nan 0.000 0.413 98 A N -0.284 122.563 122.820 0.045 0.000 2.387 98 A HA 0.086 4.403 4.320 -0.005 0.000 0.234 98 A C 0.699 178.247 177.584 -0.060 0.000 1.253 98 A CA -0.307 51.681 52.037 -0.080 0.000 0.894 98 A CB -0.574 18.240 19.000 -0.310 0.000 0.963 98 A HN 0.436 nan 8.150 nan 0.000 0.508 99 N N 1.432 120.125 118.700 -0.012 0.000 2.411 99 N HA 0.154 4.891 4.740 -0.005 0.000 0.259 99 N C -1.466 174.035 175.510 -0.015 0.000 1.103 99 N CA -1.652 51.392 53.050 -0.010 0.000 0.954 99 N CB 1.391 39.888 38.487 0.017 0.000 1.085 99 N HN 0.027 nan 8.380 nan 0.000 0.485 100 P HA -0.176 nan 4.420 nan 0.000 0.219 100 P C 0.149 177.466 177.300 0.030 0.000 1.146 100 P CA 1.379 64.474 63.100 -0.008 0.000 0.808 100 P CB 0.229 31.927 31.700 -0.004 0.000 0.779 101 K N -0.531 119.884 120.400 0.025 0.000 2.459 101 K HA 0.032 4.349 4.320 -0.005 0.000 0.193 101 K C 1.460 178.083 176.600 0.037 0.000 1.030 101 K CA 0.598 56.907 56.287 0.037 0.000 1.026 101 K CB 0.286 32.798 32.500 0.021 0.000 0.809 101 K HN 0.367 nan 8.250 nan 0.000 0.504 102 E N 0.130 120.349 120.200 0.032 0.000 3.419 102 E HA 0.174 4.521 4.350 -0.005 0.000 0.273 102 E C 1.536 178.153 176.600 0.028 0.000 0.962 102 E CA -0.298 56.117 56.400 0.025 0.000 1.015 102 E CB 0.025 29.740 29.700 0.025 0.000 2.979 102 E HN -0.054 nan 8.360 nan 0.000 0.568 103 M N 0.496 120.099 119.600 0.005 0.000 2.319 103 M HA 0.092 4.569 4.480 -0.005 0.000 0.265 103 M C 1.085 177.338 176.300 -0.078 0.000 1.068 103 M CA 1.043 56.334 55.300 -0.016 0.000 1.118 103 M CB 0.078 32.667 32.600 -0.017 0.000 1.395 103 M HN 0.479 nan 8.290 nan 0.000 0.435 104 A N 0.302 123.071 122.820 -0.084 0.000 2.847 104 A HA -0.195 4.122 4.320 -0.005 0.000 0.263 104 A C 0.946 178.427 177.584 -0.173 0.000 1.391 104 A CA 0.986 52.927 52.037 -0.159 0.000 0.866 104 A CB -1.993 16.811 19.000 -0.326 0.000 1.057 104 A HN 0.505 nan 8.150 nan 0.000 0.673 105 S N -1.410 114.225 115.700 -0.108 0.000 2.561 105 S HA 0.866 5.333 4.470 -0.005 0.000 0.282 105 S C 0.536 175.092 174.600 -0.073 0.000 1.123 105 S CA 0.805 58.954 58.200 -0.085 0.000 1.011 105 S CB 1.041 64.212 63.200 -0.048 0.000 1.244 105 S HN 1.838 nan 8.310 nan 0.000 0.503 106 T N -2.094 112.430 114.554 -0.051 0.000 2.896 106 T HA 0.485 4.832 4.350 -0.005 0.000 0.297 106 T C 0.359 175.070 174.700 0.019 0.000 1.108 106 T CA -0.586 61.468 62.100 -0.077 0.000 1.004 106 T CB 0.863 69.687 68.868 -0.072 0.000 1.159 106 T HN 0.677 nan 8.240 nan 0.000 0.499 107 H N -0.035 119.018 119.070 -0.028 0.000 2.387 107 H HA -0.072 4.481 4.556 -0.005 0.000 0.299 107 H C 2.178 177.480 175.328 -0.042 0.000 1.099 107 H CA 1.507 57.536 56.048 -0.031 0.000 1.315 107 H CB 0.355 30.103 29.762 -0.023 0.000 1.380 107 H HN 0.801 nan 8.280 nan 0.000 0.513 108 E N 1.277 121.525 120.200 0.081 0.000 2.058 108 E HA -0.177 4.170 4.350 -0.005 0.000 0.194 108 E C 2.142 178.740 176.600 -0.003 0.000 0.997 108 E CA 1.207 57.620 56.400 0.021 0.000 0.801 108 E CB -0.006 29.695 29.700 0.003 0.000 0.746 108 E HN 0.478 nan 8.360 nan 0.000 0.450 109 I N 0.931 121.498 120.570 -0.004 0.000 2.252 109 I HA -0.224 3.943 4.170 -0.005 0.000 0.245 109 I C 2.683 178.789 176.117 -0.019 0.000 1.102 109 I CA 0.913 62.204 61.300 -0.015 0.000 1.385 109 I CB -0.391 37.597 38.000 -0.019 0.000 1.064 109 I HN 0.140 nan 8.210 nan 0.000 0.414 110 A N 0.678 123.494 122.820 -0.007 0.000 1.940 110 A HA -0.247 4.070 4.320 -0.005 0.000 0.219 110 A C 2.187 179.733 177.584 -0.064 0.000 1.176 110 A CA 1.866 53.890 52.037 -0.021 0.000 0.631 110 A CB -0.591 18.414 19.000 0.008 0.000 0.814 110 A HN 0.475 nan 8.150 nan 0.000 0.446 111 E N -0.588 119.573 120.200 -0.066 0.000 2.047 111 E HA -0.182 4.165 4.350 -0.005 0.000 0.191 111 E C 2.121 178.646 176.600 -0.125 0.000 0.987 111 E CA 1.252 57.579 56.400 -0.123 0.000 0.799 111 E CB -0.151 29.488 29.700 -0.102 0.000 0.752 111 E HN 0.623 nan 8.360 nan 0.000 0.449 112 K N 0.920 121.274 120.400 -0.076 0.000 2.057 112 K HA -0.149 4.168 4.320 -0.005 0.000 0.207 112 K C 2.122 178.691 176.600 -0.051 0.000 1.049 112 K CA 1.000 57.251 56.287 -0.060 0.000 0.931 112 K CB 0.020 32.499 32.500 -0.036 0.000 0.714 112 K HN -0.027 nan 8.250 nan 0.000 0.440 113 V N 0.621 120.509 119.914 -0.043 0.000 2.261 113 V HA -0.239 3.878 4.120 -0.005 0.000 0.246 113 V C 2.313 178.397 176.094 -0.017 0.000 1.047 113 V CA 1.607 63.897 62.300 -0.017 0.000 1.015 113 V CB -0.176 31.643 31.823 -0.007 0.000 0.642 113 V HN 0.148 nan 8.190 nan 0.000 0.446 114 V N 0.223 120.078 119.914 -0.099 0.000 2.358 114 V HA -0.215 3.902 4.120 -0.005 0.000 0.246 114 V C 2.651 178.672 176.094 -0.121 0.000 1.047 114 V CA 1.917 64.107 62.300 -0.184 0.000 1.035 114 V CB -1.096 30.468 31.823 -0.432 0.000 0.658 114 V HN 0.561 nan 8.190 nan 0.000 0.452 115 A N 0.688 123.400 122.820 -0.181 0.000 2.070 115 A HA -0.176 4.141 4.320 -0.005 0.000 0.220 115 A C 2.493 180.050 177.584 -0.044 0.000 1.159 115 A CA 1.865 53.811 52.037 -0.152 0.000 0.656 115 A CB -0.626 18.273 19.000 -0.168 0.000 0.800 115 A HN 0.698 nan 8.150 nan 0.000 0.453 116 S N -0.644 115.050 115.700 -0.011 0.000 2.423 116 S HA 0.025 4.492 4.470 -0.005 0.000 0.231 116 S C 0.871 175.497 174.600 0.043 0.000 1.014 116 S CA 0.648 58.857 58.200 0.015 0.000 0.965 116 S CB -0.493 62.719 63.200 0.020 0.000 0.785 116 S HN 0.487 nan 8.310 nan 0.000 0.495 117 M N 2.100 121.754 119.600 0.090 0.000 2.084 117 M HA 0.342 4.819 4.480 -0.005 0.000 0.351 117 M C -2.094 174.259 176.300 0.089 0.000 1.240 117 M CA -2.242 53.116 55.300 0.095 0.000 1.083 117 M CB 1.462 34.146 32.600 0.141 0.000 1.593 117 M HN -0.055 nan 8.290 nan 0.000 0.463 118 P HA -0.225 nan 4.420 nan 0.000 0.216 118 P C 0.846 178.180 177.300 0.058 0.000 1.154 118 P CA 1.496 64.623 63.100 0.045 0.000 0.865 118 P CB 0.172 31.887 31.700 0.025 0.000 0.789 119 Q N -1.726 118.085 119.800 0.019 0.000 2.061 119 Q HA -0.203 4.134 4.340 -0.005 0.000 0.204 119 Q C 2.172 178.213 176.000 0.068 0.000 0.984 119 Q CA 1.767 57.562 55.803 -0.014 0.000 0.846 119 Q CB -1.264 27.398 28.738 -0.128 0.000 0.902 119 Q HN 0.425 nan 8.270 nan 0.000 0.421 120 Y N 0.372 120.731 120.300 0.099 0.000 2.181 120 Y HA -0.173 4.374 4.550 -0.005 0.000 0.288 120 Y C 2.340 178.393 175.900 0.255 0.000 1.146 120 Y CA 0.701 58.918 58.100 0.195 0.000 1.164 120 Y CB 0.110 38.655 38.460 0.142 0.000 0.982 120 Y HN 0.054 nan 8.280 nan 0.000 0.515 121 R N -0.042 120.620 120.500 0.268 0.000 2.105 121 R HA -0.188 4.149 4.340 -0.005 0.000 0.239 121 R C 2.061 178.497 176.300 0.227 0.000 1.135 121 R CA 1.295 57.500 56.100 0.175 0.000 0.967 121 R CB -0.292 30.055 30.300 0.079 0.000 0.861 121 R HN 0.360 nan 8.270 nan 0.000 0.442 122 E N 1.069 121.379 120.200 0.183 0.000 2.038 122 E HA -0.181 4.166 4.350 -0.005 0.000 0.195 122 E C 2.045 178.748 176.600 0.171 0.000 1.000 122 E CA 1.413 57.897 56.400 0.140 0.000 0.803 122 E CB -0.012 29.740 29.700 0.086 0.000 0.750 122 E HN 0.291 nan 8.360 nan 0.000 0.448 123 R N -0.668 119.959 120.500 0.213 0.000 2.083 123 R HA -0.135 4.202 4.340 -0.005 0.000 0.237 123 R C 2.514 178.929 176.300 0.193 0.000 1.137 123 R CA 1.506 57.706 56.100 0.166 0.000 0.951 123 R CB -0.504 29.898 30.300 0.171 0.000 0.851 123 R HN 0.142 nan 8.270 nan 0.000 0.434 124 F N 1.362 121.435 119.950 0.205 0.000 2.120 124 F HA -0.243 4.282 4.527 -0.004 0.000 0.300 124 F C 2.529 178.499 175.800 0.283 0.000 1.095 124 F CA 1.601 59.794 58.000 0.321 0.000 1.249 124 F CB -0.312 38.809 39.000 0.201 0.000 0.995 124 F HN -0.019 nan 8.300 nan 0.000 0.480 125 K N 0.408 121.013 120.400 0.342 0.000 2.147 125 K HA -0.241 4.076 4.320 -0.005 0.000 0.205 125 K C 2.194 178.871 176.600 0.129 0.000 1.049 125 K CA 1.419 57.833 56.287 0.212 0.000 0.936 125 K CB -0.051 32.538 32.500 0.147 0.000 0.722 125 K HN 0.015 nan 8.250 nan 0.000 0.446 126 K N 0.502 120.956 120.400 0.091 0.000 2.025 126 K HA -0.057 4.260 4.320 -0.005 0.000 0.207 126 K C 1.736 178.294 176.600 -0.069 0.000 1.049 126 K CA 1.533 57.827 56.287 0.011 0.000 0.933 126 K CB -0.209 32.291 32.500 0.001 0.000 0.714 126 K HN 0.028 nan 8.250 nan 0.000 0.438 127 V N -0.044 119.779 119.914 -0.152 0.000 2.488 127 V HA -0.050 4.067 4.120 -0.005 0.000 0.246 127 V C 1.486 177.214 176.094 -0.611 0.000 1.046 127 V CA 1.527 63.551 62.300 -0.460 0.000 1.053 127 V CB -0.418 30.950 31.823 -0.759 0.000 0.679 127 V HN 0.203 nan 8.190 nan 0.000 0.458 128 F N -0.529 119.414 119.950 -0.012 0.000 2.724 128 F HA 0.547 5.072 4.527 -0.003 0.000 0.306 128 F C 1.829 177.647 175.800 0.031 0.000 1.100 128 F CA 0.754 58.762 58.000 0.014 0.000 1.255 128 F CB 0.671 39.697 39.000 0.044 0.000 1.072 128 F HN 0.203 nan 8.300 nan 0.000 0.589 129 G N 0.198 109.100 108.800 0.171 0.000 2.313 129 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.215 129 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.215 129 G C 0.285 175.257 174.900 0.121 0.000 1.023 129 G CA 0.045 45.215 45.100 0.116 0.000 0.626 129 G HN 0.537 nan 8.290 nan 0.000 0.503 130 S N 0.397 116.194 115.700 0.161 0.000 2.599 130 S HA 0.565 5.032 4.470 -0.005 0.000 0.294 130 S C 0.220 174.918 174.600 0.164 0.000 1.094 130 S CA 0.467 58.742 58.200 0.125 0.000 0.931 130 S CB 2.179 65.432 63.200 0.089 0.000 1.093 130 S HN 0.561 nan 8.310 nan 0.000 0.488 131 D N -0.364 120.107 120.400 0.118 0.000 2.338 131 D HA -0.009 4.628 4.640 -0.005 0.000 0.239 131 D C 0.389 176.713 176.300 0.039 0.000 1.095 131 D CA -0.139 53.934 54.000 0.122 0.000 0.888 131 D CB -0.335 40.513 40.800 0.080 0.000 0.899 131 D HN 0.781 nan 8.370 nan 0.000 0.525 132 E N 0.379 120.596 120.200 0.029 0.000 2.392 132 E HA 0.208 4.555 4.350 -0.005 0.000 0.264 132 E C -0.937 175.562 176.600 -0.169 0.000 1.024 132 E CA -0.455 55.909 56.400 -0.059 0.000 0.903 132 E CB 0.997 30.678 29.700 -0.032 0.000 0.963 132 E HN -0.107 nan 8.360 nan 0.000 0.432 133 V N 4.579 124.309 119.914 -0.307 0.000 2.417 133 V HA 0.365 4.482 4.120 -0.005 0.000 0.291 133 V C 0.088 176.019 176.094 -0.270 0.000 1.024 133 V CA -0.392 61.596 62.300 -0.520 0.000 0.861 133 V CB 1.381 32.771 31.823 -0.721 0.000 0.985 133 V HN 0.896 nan 8.190 nan 0.000 0.436 134 T N 1.329 115.766 114.554 -0.195 0.000 2.896 134 T HA 0.514 4.861 4.350 -0.005 0.000 0.297 134 T C 0.580 175.207 174.700 -0.122 0.000 1.108 134 T CA -0.553 61.464 62.100 -0.137 0.000 1.004 134 T CB 1.869 70.664 68.868 -0.123 0.000 1.159 134 T HN 0.243 nan 8.240 nan 0.000 0.499 135 I N 0.860 121.350 120.570 -0.134 0.000 2.493 135 I HA 0.016 4.183 4.170 -0.005 0.000 0.254 135 I C 1.823 177.843 176.117 -0.162 0.000 1.160 135 I CA 1.380 62.566 61.300 -0.190 0.000 1.445 135 I CB -0.636 37.133 38.000 -0.385 0.000 1.086 135 I HN 0.948 nan 8.210 nan 0.000 0.433 136 D N -0.055 120.263 120.400 -0.137 0.000 2.097 136 D HA -0.206 4.431 4.640 -0.005 0.000 0.195 136 D C 2.356 178.581 176.300 -0.125 0.000 0.989 136 D CA 1.436 55.370 54.000 -0.110 0.000 0.827 136 D CB 0.010 40.755 40.800 -0.092 0.000 0.966 136 D HN 0.271 nan 8.370 nan 0.000 0.456 137 R N -0.215 120.156 120.500 -0.215 0.000 2.092 137 R HA 0.003 4.340 4.340 -0.005 0.000 0.231 137 R C 2.461 178.680 176.300 -0.136 0.000 1.119 137 R CA 0.749 56.585 56.100 -0.441 0.000 0.970 137 R CB -0.183 29.627 30.300 -0.817 0.000 0.864 137 R HN 0.347 nan 8.270 nan 0.000 0.440 138 I N 0.599 121.173 120.570 0.008 0.000 2.202 138 I HA -0.263 3.904 4.170 -0.005 0.000 0.242 138 I C 2.532 178.667 176.117 0.030 0.000 1.091 138 I CA 1.788 63.129 61.300 0.068 0.000 1.368 138 I CB -0.577 37.448 38.000 0.042 0.000 1.058 138 I HN 0.329 nan 8.210 nan 0.000 0.410 139 T N -2.777 111.771 114.554 -0.009 0.000 2.867 139 T HA -0.120 4.227 4.350 -0.005 0.000 0.268 139 T C 1.814 176.537 174.700 0.038 0.000 1.057 139 T CA 1.631 63.735 62.100 0.006 0.000 1.136 139 T CB -0.736 68.113 68.868 -0.031 0.000 0.874 139 T HN 0.188 nan 8.240 nan 0.000 0.466 140 T N 2.130 116.714 114.554 0.050 0.000 2.708 140 T HA 0.084 4.431 4.350 -0.005 0.000 0.266 140 T C 2.472 177.246 174.700 0.122 0.000 1.037 140 T CA 1.373 63.532 62.100 0.099 0.000 1.146 140 T CB -0.832 68.140 68.868 0.174 0.000 0.865 140 T HN 0.602 nan 8.240 nan 0.000 0.435 141 A N 1.133 124.045 122.820 0.154 0.000 1.877 141 A HA -0.015 4.302 4.320 -0.005 0.000 0.216 141 A C 2.288 179.939 177.584 0.112 0.000 1.186 141 A CA 1.235 53.337 52.037 0.110 0.000 0.620 141 A CB -0.789 18.246 19.000 0.059 0.000 0.822 141 A HN 0.531 nan 8.150 nan 0.000 0.443 142 I N -0.273 120.373 120.570 0.126 0.000 2.286 142 I HA -0.286 3.881 4.170 -0.005 0.000 0.248 142 I C 2.954 179.185 176.117 0.190 0.000 1.115 142 I CA 1.002 62.425 61.300 0.205 0.000 1.392 142 I CB -0.390 37.724 38.000 0.191 0.000 1.065 142 I HN 0.381 nan 8.210 nan 0.000 0.418 143 A N 0.430 123.311 122.820 0.101 0.000 1.877 143 A HA -0.295 4.022 4.320 -0.005 0.000 0.216 143 A C 2.251 179.850 177.584 0.026 0.000 1.186 143 A CA 1.993 54.056 52.037 0.043 0.000 0.620 143 A CB -0.696 18.317 19.000 0.021 0.000 0.822 143 A HN 0.422 nan 8.150 nan 0.000 0.443 144 Q N -0.900 118.928 119.800 0.048 0.000 2.112 144 Q HA -0.215 4.122 4.340 -0.005 0.000 0.206 144 Q C 1.704 177.727 176.000 0.039 0.000 0.987 144 Q CA 2.365 58.183 55.803 0.025 0.000 0.858 144 Q CB -0.659 28.091 28.738 0.020 0.000 0.905 144 Q HN 0.618 nan 8.270 nan 0.000 0.420 145 F N 1.078 120.990 119.950 -0.064 0.000 2.102 145 F HA -0.105 4.418 4.527 -0.006 0.000 0.298 145 F C 1.671 177.399 175.800 -0.121 0.000 1.105 145 F CA 2.090 60.031 58.000 -0.099 0.000 1.239 145 F CB -0.350 38.591 39.000 -0.098 0.000 0.991 145 F HN 0.208 nan 8.300 nan 0.000 0.474 146 E N -0.172 119.822 120.200 -0.343 0.000 2.204 146 E HA -0.186 4.161 4.350 -0.005 0.000 0.195 146 E C 1.948 178.351 176.600 -0.328 0.000 0.990 146 E CA 0.983 57.108 56.400 -0.458 0.000 0.821 146 E CB -0.198 29.372 29.700 -0.217 0.000 0.750 146 E HN 0.467 nan 8.360 nan 0.000 0.477 147 E N -0.034 120.043 120.200 -0.206 0.000 2.333 147 E HA -0.124 4.223 4.350 -0.005 0.000 0.198 147 E C 2.033 178.538 176.600 -0.159 0.000 1.007 147 E CA 1.386 57.698 56.400 -0.146 0.000 0.845 147 E CB -0.079 29.568 29.700 -0.088 0.000 0.766 147 E HN 0.368 nan 8.360 nan 0.000 0.507 148 T N -2.256 112.166 114.554 -0.220 0.000 3.107 148 T HA 0.135 4.482 4.350 -0.005 0.000 0.249 148 T C 1.379 175.951 174.700 -0.214 0.000 1.096 148 T CA -0.146 61.848 62.100 -0.177 0.000 1.012 148 T CB -0.138 68.651 68.868 -0.132 0.000 0.977 148 T HN -0.001 nan 8.240 nan 0.000 0.527 149 L N 3.271 124.305 121.223 -0.315 0.000 2.939 149 L HA 0.334 4.671 4.340 -0.005 0.000 0.239 149 L C 0.430 177.201 176.870 -0.166 0.000 1.325 149 L CA -0.711 53.962 54.840 -0.278 0.000 1.170 149 L CB -0.517 41.293 42.059 -0.415 0.000 1.538 149 L HN 0.286 nan 8.230 nan 0.000 0.452 150 V N -2.886 116.957 119.914 -0.119 0.000 2.863 150 V HA 0.531 4.648 4.120 -0.005 0.000 0.307 150 V C 0.718 176.775 176.094 -0.060 0.000 1.061 150 V CA -0.362 61.889 62.300 -0.082 0.000 1.024 150 V CB 1.413 33.197 31.823 -0.065 0.000 1.049 150 V HN 0.405 nan 8.190 nan 0.000 0.471 151 T N 0.387 114.912 114.554 -0.047 0.000 3.390 151 T HA 0.488 4.835 4.350 -0.005 0.000 0.351 151 T C -2.046 172.640 174.700 -0.023 0.000 1.759 151 T CA -1.343 60.736 62.100 -0.036 0.000 1.561 151 T CB 0.496 69.341 68.868 -0.039 0.000 1.011 151 T HN 0.779 nan 8.240 nan 0.000 0.689 152 P HA 0.450 nan 4.420 nan 0.000 0.275 152 P C 0.981 178.278 177.300 -0.005 0.000 1.266 152 P CA 0.410 63.506 63.100 -0.008 0.000 0.793 152 P CB 0.460 32.154 31.700 -0.009 0.000 1.074 153 G N -0.880 107.921 108.800 0.003 0.000 2.141 153 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.242 153 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.242 153 G C 0.325 175.231 174.900 0.010 0.000 0.982 153 G CA 0.308 45.410 45.100 0.003 0.000 0.662 153 G HN 0.903 nan 8.290 nan 0.000 0.527 154 S N -0.475 115.236 115.700 0.019 0.000 2.589 154 S HA 0.475 4.942 4.470 -0.005 0.000 0.265 154 S C 1.477 176.107 174.600 0.050 0.000 1.342 154 S CA 0.576 58.790 58.200 0.024 0.000 1.005 154 S CB 1.383 64.597 63.200 0.023 0.000 0.909 154 S HN 0.397 nan 8.310 nan 0.000 0.555 155 K N 0.026 120.456 120.400 0.050 0.000 2.032 155 K HA -0.096 4.221 4.320 -0.005 0.000 0.209 155 K C 1.748 178.425 176.600 0.129 0.000 1.048 155 K CA 1.566 57.895 56.287 0.070 0.000 0.927 155 K CB -0.468 32.061 32.500 0.048 0.000 0.712 155 K HN 0.622 nan 8.250 nan 0.000 0.441 156 F N 2.888 122.829 119.950 -0.016 0.000 2.091 156 F HA -0.267 4.257 4.527 -0.005 0.000 0.299 156 F C 1.618 177.491 175.800 0.121 0.000 1.103 156 F CA 1.804 59.815 58.000 0.019 0.000 1.228 156 F CB -0.206 38.744 39.000 -0.083 0.000 0.984 156 F HN 0.046 nan 8.300 nan 0.000 0.477 157 D N -0.010 120.471 120.400 0.135 0.000 2.178 157 D HA -0.146 4.491 4.640 -0.005 0.000 0.201 157 D C 2.179 178.475 176.300 -0.006 0.000 0.980 157 D CA 1.172 55.198 54.000 0.044 0.000 0.842 157 D CB -0.277 40.563 40.800 0.066 0.000 0.948 157 D HN 0.349 nan 8.370 nan 0.000 0.472 158 K N -0.497 119.919 120.400 0.027 0.000 2.057 158 K HA -0.146 4.171 4.320 -0.005 0.000 0.207 158 K C 2.011 178.615 176.600 0.005 0.000 1.049 158 K CA 0.810 57.105 56.287 0.014 0.000 0.931 158 K CB -0.167 32.355 32.500 0.037 0.000 0.714 158 K HN 0.204 nan 8.250 nan 0.000 0.440 159 W N 2.020 123.214 121.300 -0.177 0.000 2.353 159 W HA -0.160 4.497 4.660 -0.005 0.000 0.319 159 W C 1.564 177.930 176.519 -0.256 0.000 1.207 159 W CA 1.324 58.538 57.345 -0.219 0.000 1.291 159 W CB -0.466 28.809 29.460 -0.307 0.000 1.159 159 W HN -0.102 nan 8.180 nan 0.000 0.478 160 L N 0.446 121.514 121.223 -0.258 0.000 2.129 160 L HA -0.241 4.096 4.340 -0.005 0.000 0.212 160 L C 1.848 178.523 176.870 -0.325 0.000 1.087 160 L CA 1.631 56.235 54.840 -0.393 0.000 0.757 160 L CB -0.880 41.043 42.059 -0.227 0.000 0.896 160 L HN 0.077 nan 8.230 nan 0.000 0.434 161 E N 0.053 120.123 120.200 -0.217 0.000 2.403 161 E HA 0.150 4.497 4.350 -0.005 0.000 0.187 161 E C 0.445 176.934 176.600 -0.186 0.000 1.073 161 E CA 0.295 56.597 56.400 -0.163 0.000 0.888 161 E CB 0.153 29.797 29.700 -0.093 0.000 1.035 161 E HN 0.480 nan 8.360 nan 0.000 0.471 162 G N 2.668 111.295 108.800 -0.289 0.000 2.894 162 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.263 162 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.263 162 G C -0.691 174.094 174.900 -0.191 0.000 1.013 162 G CA -0.168 44.774 45.100 -0.264 0.000 1.226 162 G HN 0.254 nan 8.290 nan 0.000 0.563 163 D N 0.689 120.955 120.400 -0.224 0.000 3.198 163 D HA 0.056 4.693 4.640 -0.005 0.000 0.237 163 D C 1.112 177.448 176.300 0.059 0.000 1.468 163 D CA -0.093 53.867 54.000 -0.065 0.000 0.948 163 D CB -0.258 40.534 40.800 -0.014 0.000 1.479 163 D HN 0.377 nan 8.370 nan 0.000 0.611 164 K N 0.811 121.242 120.400 0.052 0.000 2.286 164 K HA -0.103 4.214 4.320 -0.005 0.000 0.203 164 K C 0.681 177.443 176.600 0.270 0.000 1.045 164 K CA 1.310 57.772 56.287 0.291 0.000 0.935 164 K CB -0.015 32.592 32.500 0.179 0.000 0.737 164 K HN 0.406 nan 8.250 nan 0.000 0.460 165 N N -0.300 118.490 118.700 0.151 0.000 2.467 165 N HA -0.016 4.721 4.740 -0.005 0.000 0.184 165 N C 1.290 176.862 175.510 0.104 0.000 1.106 165 N CA 0.233 53.345 53.050 0.103 0.000 0.892 165 N CB 0.188 38.710 38.487 0.059 0.000 0.969 165 N HN 0.202 nan 8.380 nan 0.000 0.454 166 A N 0.641 123.556 122.820 0.157 0.000 2.014 166 A HA 0.091 4.408 4.320 -0.005 0.000 0.218 166 A C 0.827 178.466 177.584 0.091 0.000 1.163 166 A CA 0.693 52.807 52.037 0.128 0.000 0.652 166 A CB 0.067 19.168 19.000 0.169 0.000 0.808 166 A HN 0.124 nan 8.150 nan 0.000 0.449 167 L N 0.043 121.313 121.223 0.079 0.000 2.333 167 L HA 0.380 4.717 4.340 -0.005 0.000 0.269 167 L C -0.405 176.457 176.870 -0.014 0.000 1.010 167 L CA -1.093 53.724 54.840 -0.039 0.000 0.818 167 L CB 1.922 43.812 42.059 -0.282 0.000 1.306 167 L HN 0.456 nan 8.230 nan 0.000 0.430 168 N N -0.164 118.522 118.700 -0.023 0.000 2.563 168 N HA 0.200 4.937 4.740 -0.005 0.000 0.288 168 N C 0.388 175.888 175.510 -0.017 0.000 1.246 168 N CA -0.733 52.313 53.050 -0.007 0.000 0.946 168 N CB 0.462 38.947 38.487 -0.003 0.000 1.213 168 N HN 0.529 nan 8.380 nan 0.000 0.578 169 Q N -0.132 119.665 119.800 -0.005 0.000 2.012 169 Q HA -0.257 4.080 4.340 -0.005 0.000 0.211 169 Q C 0.710 176.702 176.000 -0.015 0.000 1.009 169 Q CA 2.350 58.150 55.803 -0.005 0.000 0.866 169 Q CB -0.868 27.870 28.738 0.000 0.000 0.945 169 Q HN 0.726 nan 8.270 nan 0.000 0.414 170 D N -0.332 120.060 120.400 -0.014 0.000 2.144 170 D HA -0.134 4.503 4.640 -0.005 0.000 0.199 170 D C 1.836 178.129 176.300 -0.012 0.000 0.984 170 D CA 1.320 55.311 54.000 -0.015 0.000 0.834 170 D CB -0.099 40.692 40.800 -0.015 0.000 0.955 170 D HN 0.545 nan 8.370 nan 0.000 0.465 171 E N 0.127 120.321 120.200 -0.011 0.000 2.031 171 E HA -0.156 4.191 4.350 -0.005 0.000 0.193 171 E C 2.073 178.672 176.600 -0.003 0.000 0.994 171 E CA 0.406 56.813 56.400 0.013 0.000 0.800 171 E CB -0.100 29.597 29.700 -0.007 0.000 0.752 171 E HN 0.085 nan 8.360 nan 0.000 0.447 172 L N 1.575 122.747 121.223 -0.085 0.000 2.131 172 L HA -0.169 4.168 4.340 -0.005 0.000 0.210 172 L C 2.173 179.000 176.870 -0.072 0.000 1.092 172 L CA 1.773 56.520 54.840 -0.156 0.000 0.759 172 L CB -0.261 41.692 42.059 -0.176 0.000 0.903 172 L HN 0.097 nan 8.230 nan 0.000 0.435 173 E N -1.135 119.035 120.200 -0.050 0.000 2.107 173 E HA -0.137 4.210 4.350 -0.005 0.000 0.191 173 E C 2.100 178.657 176.600 -0.072 0.000 0.982 173 E CA 0.884 57.254 56.400 -0.049 0.000 0.809 173 E CB -0.358 29.323 29.700 -0.032 0.000 0.756 173 E HN 0.565 nan 8.360 nan 0.000 0.459 174 G N 0.051 108.818 108.800 -0.055 0.000 2.432 174 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.219 174 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.219 174 G C 1.336 176.097 174.900 -0.232 0.000 1.135 174 G CA 0.835 45.895 45.100 -0.066 0.000 0.767 174 G HN 0.373 nan 8.290 nan 0.000 0.550 175 Y N 1.697 121.655 120.300 -0.570 0.000 2.242 175 Y HA -0.025 4.522 4.550 -0.004 0.000 0.291 175 Y C 2.356 178.020 175.900 -0.392 0.000 1.137 175 Y CA 1.561 59.076 58.100 -0.975 0.000 1.181 175 Y CB -0.570 37.454 38.460 -0.726 0.000 0.989 175 Y HN 0.297 nan 8.280 nan 0.000 0.527 176 N N -0.206 118.283 118.700 -0.352 0.000 2.331 176 N HA -0.125 4.612 4.740 -0.005 0.000 0.180 176 N C 1.843 177.233 175.510 -0.200 0.000 1.019 176 N CA 0.790 53.652 53.050 -0.314 0.000 0.881 176 N CB -0.108 38.282 38.487 -0.161 0.000 0.972 176 N HN 0.348 nan 8.380 nan 0.000 0.435 177 L N -0.179 120.958 121.223 -0.143 0.000 2.179 177 L HA -0.026 4.311 4.340 -0.005 0.000 0.208 177 L C 1.895 178.751 176.870 -0.023 0.000 1.096 177 L CA 0.585 55.384 54.840 -0.069 0.000 0.779 177 L CB -0.108 41.897 42.059 -0.091 0.000 0.922 177 L HN 0.162 nan 8.230 nan 0.000 0.443 178 F N 0.817 120.614 119.950 -0.254 0.000 2.046 178 F HA -0.321 4.203 4.527 -0.005 0.000 0.297 178 F C 2.473 178.204 175.800 -0.115 0.000 1.123 178 F CA 1.836 59.728 58.000 -0.179 0.000 1.199 178 F CB 0.051 38.850 39.000 -0.335 0.000 0.972 178 F HN -0.100 nan 8.300 nan 0.000 0.474 179 K N -0.044 120.275 120.400 -0.134 0.000 1.973 179 K HA -0.132 4.185 4.320 -0.005 0.000 0.212 179 K C 2.314 178.840 176.600 -0.122 0.000 1.047 179 K CA 1.353 57.539 56.287 -0.169 0.000 0.937 179 K CB -1.227 31.128 32.500 -0.241 0.000 0.721 179 K HN 0.431 nan 8.250 nan 0.000 0.440 180 G N 1.019 109.756 108.800 -0.106 0.000 2.503 180 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.221 180 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.221 180 G C 1.500 176.390 174.900 -0.017 0.000 1.131 180 G CA 1.385 46.453 45.100 -0.053 0.000 0.756 180 G HN 0.223 nan 8.290 nan 0.000 0.572 181 S N -0.436 115.270 115.700 0.010 0.000 2.428 181 S HA 0.275 4.742 4.470 -0.005 0.000 0.230 181 S C 1.877 176.480 174.600 0.005 0.000 1.014 181 S CA 1.265 59.507 58.200 0.070 0.000 0.957 181 S CB -0.000 63.362 63.200 0.271 0.000 0.784 181 S HN 1.384 nan 8.310 nan 0.000 0.499 182 G N -0.460 108.305 108.800 -0.057 0.000 2.175 182 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.182 182 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.182 182 G C 0.806 175.636 174.900 -0.117 0.000 1.003 182 G CA -0.015 45.048 45.100 -0.062 0.000 0.666 182 G HN 0.474 nan 8.290 nan 0.000 0.506 183 C N 0.557 119.687 119.300 -0.282 0.000 2.413 183 C HA -0.005 4.452 4.460 -0.005 0.000 0.276 183 C C 2.982 177.768 174.990 -0.340 0.000 1.248 183 C CA 1.740 60.471 59.018 -0.478 0.000 1.742 183 C CB -1.216 25.622 27.740 -1.504 0.000 2.017 183 C HN 1.129 nan 8.230 nan 0.000 0.481 184 V N 0.381 120.105 119.914 -0.317 0.000 3.140 184 V HA -0.246 3.871 4.120 -0.005 0.000 0.269 184 V C 2.105 178.198 176.094 -0.003 0.000 1.149 184 V CA 2.044 64.319 62.300 -0.041 0.000 1.162 184 V CB -1.293 30.555 31.823 0.042 0.000 0.756 184 V HN 0.722 nan 8.190 nan 0.000 0.523 185 Q N -0.559 119.218 119.800 -0.038 0.000 2.124 185 Q HA -0.167 4.170 4.340 -0.005 0.000 0.202 185 Q C 1.867 177.849 176.000 -0.030 0.000 0.977 185 Q CA 2.545 58.336 55.803 -0.019 0.000 0.850 185 Q CB 0.014 28.744 28.738 -0.014 0.000 0.901 185 Q HN 0.791 nan 8.270 nan 0.000 0.429 186 C N -1.080 118.181 119.300 -0.066 0.000 2.937 186 C HA 0.251 4.708 4.460 -0.005 0.000 0.426 186 C C 0.368 175.231 174.990 -0.212 0.000 1.321 186 C CA -0.552 58.368 59.018 -0.163 0.000 2.082 186 C CB -0.085 27.499 27.740 -0.260 0.000 2.834 186 C HN 0.390 nan 8.230 nan 0.000 0.593 187 H N 3.245 122.355 119.070 0.067 0.000 2.724 187 H HA 0.398 4.951 4.556 -0.005 0.000 0.278 187 H C -0.624 174.823 175.328 0.199 0.000 1.159 187 H CA 0.405 56.545 56.048 0.153 0.000 1.254 187 H CB 0.212 30.139 29.762 0.275 0.000 1.412 187 H HN 0.696 nan 8.280 nan 0.000 0.488 188 N N 0.485 119.325 118.700 0.233 0.000 3.243 188 N HA 0.484 5.221 4.740 -0.005 0.000 0.280 188 N C 0.162 175.768 175.510 0.160 0.000 1.545 188 N CA -0.211 52.970 53.050 0.220 0.000 0.854 188 N CB 1.003 39.589 38.487 0.165 0.000 1.612 188 N HN 0.545 nan 8.380 nan 0.000 0.577 189 G N -1.156 107.736 108.800 0.153 0.000 2.741 189 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.222 189 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.222 189 G C -2.037 172.931 174.900 0.114 0.000 1.364 189 G CA -0.173 44.995 45.100 0.113 0.000 0.866 189 G HN 0.605 nan 8.290 nan 0.000 0.555 190 P HA -0.020 nan 4.420 nan 0.000 0.216 190 P C 1.963 179.296 177.300 0.055 0.000 1.153 190 P CA 3.161 66.300 63.100 0.065 0.000 0.858 190 P CB -0.030 31.691 31.700 0.036 0.000 0.789 191 A N -1.532 121.314 122.820 0.043 0.000 2.275 191 A HA 0.180 4.497 4.320 -0.005 0.000 0.212 191 A C 0.645 178.264 177.584 0.058 0.000 1.201 191 A CA 0.130 52.184 52.037 0.028 0.000 0.843 191 A CB -0.551 18.451 19.000 0.004 0.000 0.873 191 A HN 0.002 nan 8.150 nan 0.000 0.492 192 V N -1.696 118.280 119.914 0.103 0.000 5.767 192 V HA -0.084 4.033 4.120 -0.005 0.000 0.311 192 V C 0.860 177.099 176.094 0.242 0.000 0.532 192 V CA 1.009 63.414 62.300 0.175 0.000 0.659 192 V CB -2.472 29.412 31.823 0.102 0.000 0.353 192 V HN 2.025 nan 8.190 nan 0.000 1.082 193 G N -1.516 107.386 108.800 0.170 0.000 2.325 193 G HA2 0.544 4.501 3.960 -0.005 0.000 0.285 193 G HA3 0.544 4.501 3.960 -0.005 0.000 0.285 193 G C 0.704 175.623 174.900 0.032 0.000 1.303 193 G CA 0.508 45.691 45.100 0.137 0.000 0.970 193 G HN 2.081 nan 8.290 nan 0.000 0.490 194 G N -1.485 107.305 108.800 -0.016 0.000 2.168 194 G HA2 0.038 3.995 3.960 -0.005 0.000 0.257 194 G HA3 0.038 3.995 3.960 -0.005 0.000 0.257 194 G C 1.171 176.002 174.900 -0.114 0.000 0.997 194 G CA 1.905 46.961 45.100 -0.075 0.000 0.708 194 G HN 2.332 nan 8.290 nan 0.000 0.520 195 S N -1.426 114.205 115.700 -0.115 0.000 2.559 195 S HA 0.642 5.109 4.470 -0.005 0.000 0.226 195 S C 0.608 175.088 174.600 -0.199 0.000 1.000 195 S CA 1.018 59.141 58.200 -0.130 0.000 0.948 195 S CB 0.478 63.637 63.200 -0.068 0.000 0.870 195 S HN 2.075 nan 8.310 nan 0.000 0.497 196 S N -0.320 115.213 115.700 -0.278 0.000 2.655 196 S HA 0.632 5.099 4.470 -0.005 0.000 0.266 196 S C -1.926 172.425 174.600 -0.416 0.000 1.149 196 S CA -1.036 56.949 58.200 -0.358 0.000 0.818 196 S CB 0.190 63.300 63.200 -0.150 0.000 1.130 196 S HN 0.244 nan 8.310 nan 0.000 0.476 197 Y N 0.801 121.110 120.300 0.015 0.000 2.352 197 Y HA 0.710 5.257 4.550 -0.005 0.000 0.339 197 Y C 0.323 176.237 175.900 0.024 0.000 0.992 197 Y CA -0.668 57.453 58.100 0.034 0.000 1.100 197 Y CB 1.663 40.131 38.460 0.014 0.000 1.192 197 Y HN 0.500 nan 8.280 nan 0.000 0.458 198 Q N 1.671 121.587 119.800 0.193 0.000 2.389 198 Q HA 0.273 4.610 4.340 -0.005 0.000 0.277 198 Q C -1.204 174.877 176.000 0.135 0.000 1.082 198 Q CA -1.463 54.408 55.803 0.114 0.000 0.810 198 Q CB 2.811 31.582 28.738 0.055 0.000 1.374 198 Q HN 0.543 nan 8.270 nan 0.000 0.422 199 K N 1.471 121.916 120.400 0.075 0.000 2.447 199 K HA 0.101 4.418 4.320 -0.005 0.000 0.281 199 K C -0.274 176.391 176.600 0.107 0.000 1.031 199 K CA 0.013 56.344 56.287 0.074 0.000 1.019 199 K CB 0.229 32.735 32.500 0.010 0.000 0.918 199 K HN 0.520 nan 8.250 nan 0.000 0.476 200 M N 4.976 124.686 119.600 0.182 0.000 2.201 200 M HA 0.337 4.814 4.480 -0.005 0.000 0.345 200 M C -0.057 176.295 176.300 0.087 0.000 1.352 200 M CA 0.490 55.856 55.300 0.110 0.000 1.218 200 M CB -0.087 32.597 32.600 0.140 0.000 1.512 200 M HN 0.742 nan 8.290 nan 0.000 0.447 201 G N 3.480 112.309 108.800 0.048 0.000 2.953 201 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.203 201 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.203 201 G C 0.127 175.050 174.900 0.038 0.000 1.094 201 G CA -0.300 44.846 45.100 0.077 0.000 1.016 201 G HN 0.659 nan 8.290 nan 0.000 0.535 202 V N -0.085 119.831 119.914 0.003 0.000 2.237 202 V HA -0.076 4.041 4.120 -0.005 0.000 0.245 202 V C 2.383 178.299 176.094 -0.297 0.000 1.046 202 V CA 2.651 64.840 62.300 -0.185 0.000 1.007 202 V CB -0.577 31.068 31.823 -0.297 0.000 0.638 202 V HN 0.533 nan 8.190 nan 0.000 0.445 203 F N -0.342 119.618 119.950 0.015 0.000 2.582 203 F HA 0.290 4.814 4.527 -0.005 0.000 0.290 203 F C 1.031 176.841 175.800 0.017 0.000 1.115 203 F CA 0.329 58.336 58.000 0.011 0.000 1.445 203 F CB 0.185 39.185 39.000 0.000 0.000 1.126 203 F HN 0.028 nan 8.300 nan 0.000 0.574 204 K N 0.821 121.340 120.400 0.198 0.000 2.501 204 K HA 0.307 4.624 4.320 -0.005 0.000 0.252 204 K C -2.793 173.875 176.600 0.114 0.000 0.934 204 K CA -2.162 54.204 56.287 0.132 0.000 0.797 204 K CB 2.261 34.835 32.500 0.124 0.000 1.270 204 K HN -0.316 nan 8.250 nan 0.000 0.431 205 P HA -0.087 nan 4.420 nan 0.000 0.271 205 P C -1.121 176.265 177.300 0.143 0.000 1.218 205 P CA -0.054 63.109 63.100 0.104 0.000 0.780 205 P CB 0.449 32.191 31.700 0.069 0.000 0.901 206 Y N 1.960 122.268 120.300 0.013 0.000 2.436 206 Y HA 0.095 4.642 4.550 -0.005 0.000 0.336 206 Y C 0.303 176.200 175.900 -0.006 0.000 1.049 206 Y CA -0.629 57.459 58.100 -0.020 0.000 1.294 206 Y CB 0.574 38.991 38.460 -0.072 0.000 1.179 206 Y HN 0.318 nan 8.280 nan 0.000 0.520 207 E N 4.079 124.048 120.200 -0.386 0.000 2.265 207 E HA 0.248 4.595 4.350 -0.005 0.000 0.272 207 E C -0.422 175.774 176.600 -0.673 0.000 1.067 207 E CA 0.023 56.193 56.400 -0.383 0.000 0.900 207 E CB 1.173 30.747 29.700 -0.210 0.000 1.017 207 E HN 0.532 nan 8.360 nan 0.000 0.431 208 T N 1.714 116.019 114.554 -0.416 0.000 2.886 208 T HA 0.235 4.582 4.350 -0.005 0.000 0.330 208 T C -0.150 174.463 174.700 -0.145 0.000 1.488 208 T CA -0.802 61.091 62.100 -0.345 0.000 1.054 208 T CB 0.700 69.331 68.868 -0.394 0.000 1.348 208 T HN 0.227 nan 8.240 nan 0.000 0.489 209 K N 1.653 121.992 120.400 -0.101 0.000 2.361 209 K HA 0.161 4.478 4.320 -0.005 0.000 0.194 209 K C 0.826 177.417 176.600 -0.016 0.000 1.032 209 K CA -0.122 56.136 56.287 -0.047 0.000 1.048 209 K CB -0.099 32.379 32.500 -0.038 0.000 0.842 209 K HN 0.498 nan 8.250 nan 0.000 0.526 210 N N 3.453 122.145 118.700 -0.013 0.000 2.468 210 N HA -0.012 4.725 4.740 -0.005 0.000 0.265 210 N C -1.566 173.993 175.510 0.081 0.000 1.199 210 N CA -0.712 52.359 53.050 0.035 0.000 0.928 210 N CB 1.226 39.736 38.487 0.039 0.000 1.059 210 N HN -0.031 nan 8.380 nan 0.000 0.467 211 P HA 0.019 nan 4.420 nan 0.000 0.241 211 P C -0.106 177.242 177.300 0.080 0.000 1.191 211 P CA 0.097 63.234 63.100 0.062 0.000 0.771 211 P CB 0.074 31.794 31.700 0.034 0.000 0.929 212 A N 0.803 123.694 122.820 0.118 0.000 2.566 212 A HA 0.292 4.609 4.320 -0.005 0.000 0.245 212 A C 1.457 179.109 177.584 0.114 0.000 1.056 212 A CA 0.547 52.652 52.037 0.112 0.000 0.757 212 A CB -0.037 19.044 19.000 0.134 0.000 0.979 212 A HN 0.254 nan 8.150 nan 0.000 0.508 213 A N 2.731 125.547 122.820 -0.007 0.000 2.267 213 A HA 0.515 4.832 4.320 -0.005 0.000 0.213 213 A C 1.631 178.993 177.584 -0.370 0.000 1.192 213 A CA 1.218 53.191 52.037 -0.106 0.000 0.851 213 A CB -0.946 18.001 19.000 -0.088 0.000 0.881 213 A HN 2.802 nan 8.150 nan 0.000 0.494 214 G N 0.053 108.582 108.800 -0.453 0.000 2.547 214 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.271 214 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.271 214 G C 0.842 175.482 174.900 -0.432 0.000 1.209 214 G CA 0.729 45.351 45.100 -0.797 0.000 0.959 214 G HN 0.675 nan 8.290 nan 0.000 0.563 215 R N 0.023 120.243 120.500 -0.467 0.000 2.174 215 R HA -0.071 4.266 4.340 -0.005 0.000 0.253 215 R C 2.743 178.879 176.300 -0.272 0.000 1.165 215 R CA 2.927 58.808 56.100 -0.365 0.000 0.984 215 R CB -0.591 29.450 30.300 -0.431 0.000 0.873 215 R HN 0.643 nan 8.270 nan 0.000 0.456 216 M N -0.057 119.395 119.600 -0.247 0.000 2.267 216 M HA -0.187 4.290 4.480 -0.005 0.000 0.263 216 M C 0.629 176.848 176.300 -0.134 0.000 1.063 216 M CA 1.969 57.168 55.300 -0.169 0.000 1.090 216 M CB -0.095 32.417 32.600 -0.146 0.000 1.392 216 M HN 0.070 nan 8.290 nan 0.000 0.422 217 D N -0.351 119.966 120.400 -0.138 0.000 2.182 217 D HA -0.139 4.498 4.640 -0.005 0.000 0.201 217 D C 1.923 178.171 176.300 -0.088 0.000 0.986 217 D CA 1.271 55.212 54.000 -0.098 0.000 0.847 217 D CB -0.105 40.643 40.800 -0.087 0.000 0.942 217 D HN 0.299 nan 8.370 nan 0.000 0.467 218 V N 0.387 120.235 119.914 -0.110 0.000 2.492 218 V HA -0.107 4.010 4.120 -0.005 0.000 0.241 218 V C 2.591 178.632 176.094 -0.089 0.000 1.041 218 V CA 1.868 64.112 62.300 -0.094 0.000 1.057 218 V CB -0.391 31.362 31.823 -0.116 0.000 0.711 218 V HN 0.321 nan 8.190 nan 0.000 0.468 219 T N -2.474 112.012 114.554 -0.113 0.000 3.014 219 T HA 0.193 4.540 4.350 -0.005 0.000 0.263 219 T C 1.724 176.381 174.700 -0.071 0.000 1.078 219 T CA 1.296 63.341 62.100 -0.091 0.000 1.135 219 T CB 0.370 69.174 68.868 -0.108 0.000 0.895 219 T HN 0.989 nan 8.240 nan 0.000 0.480 220 G N 1.760 110.514 108.800 -0.077 0.000 2.184 220 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.264 220 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.264 220 G C -0.043 174.822 174.900 -0.058 0.000 0.975 220 G CA 0.033 45.096 45.100 -0.061 0.000 0.642 220 G HN 0.642 nan 8.290 nan 0.000 0.536 221 N N 0.630 119.290 118.700 -0.066 0.000 2.472 221 N HA 0.381 5.118 4.740 -0.005 0.000 0.277 221 N C 1.113 176.585 175.510 -0.062 0.000 1.081 221 N CA 0.092 53.108 53.050 -0.058 0.000 0.973 221 N CB 1.554 40.008 38.487 -0.055 0.000 1.105 221 N HN 0.323 nan 8.380 nan 0.000 0.470 222 E N 3.126 123.296 120.200 -0.050 0.000 2.114 222 E HA -0.204 4.143 4.350 -0.005 0.000 0.199 222 E C 1.421 177.990 176.600 -0.052 0.000 1.008 222 E CA 1.790 58.162 56.400 -0.047 0.000 0.810 222 E CB -0.151 29.528 29.700 -0.034 0.000 0.739 222 E HN 0.702 nan 8.360 nan 0.000 0.456 223 A N 0.262 123.053 122.820 -0.049 0.000 2.125 223 A HA -0.145 4.172 4.320 -0.005 0.000 0.219 223 A C 1.275 178.821 177.584 -0.063 0.000 1.156 223 A CA 1.663 53.671 52.037 -0.048 0.000 0.671 223 A CB -0.269 18.707 19.000 -0.040 0.000 0.794 223 A HN 0.247 nan 8.150 nan 0.000 0.459 224 D N -1.043 119.306 120.400 -0.085 0.000 2.340 224 D HA 0.059 4.696 4.640 -0.005 0.000 0.217 224 D C 0.678 176.881 176.300 -0.163 0.000 1.081 224 D CA -0.050 53.877 54.000 -0.123 0.000 0.842 224 D CB -0.052 40.659 40.800 -0.149 0.000 0.934 224 D HN 0.388 nan 8.370 nan 0.000 0.511 225 R N 1.223 121.649 120.500 -0.124 0.000 2.537 225 R HA 0.015 4.352 4.340 -0.005 0.000 0.280 225 R C 0.133 176.354 176.300 -0.132 0.000 1.058 225 R CA 0.230 56.252 56.100 -0.130 0.000 1.057 225 R CB -0.013 30.243 30.300 -0.072 0.000 0.973 225 R HN 0.012 nan 8.270 nan 0.000 0.438 226 N N 0.591 119.172 118.700 -0.198 0.000 2.741 226 N HA -0.192 4.545 4.740 -0.005 0.000 0.251 226 N C -1.202 174.223 175.510 -0.142 0.000 1.112 226 N CA 0.498 53.497 53.050 -0.084 0.000 0.750 226 N CB -0.575 37.981 38.487 0.115 0.000 1.119 226 N HN 0.174 nan 8.380 nan 0.000 0.561 227 V N 1.134 120.813 119.914 -0.391 0.000 2.394 227 V HA 0.604 4.721 4.120 -0.005 0.000 0.282 227 V C -0.037 175.797 176.094 -0.433 0.000 1.031 227 V CA -0.101 62.076 62.300 -0.204 0.000 0.881 227 V CB 0.731 32.476 31.823 -0.131 0.000 0.982 227 V HN 0.089 nan 8.190 nan 0.000 0.451 228 F N 2.314 122.355 119.950 0.151 0.000 2.603 228 F HA 0.521 5.045 4.527 -0.005 0.000 0.317 228 F C 0.207 176.228 175.800 0.368 0.000 1.066 228 F CA -1.124 57.045 58.000 0.281 0.000 0.941 228 F CB 1.758 40.962 39.000 0.341 0.000 1.291 228 F HN 0.296 nan 8.300 nan 0.000 0.472 229 K N 1.173 121.951 120.400 0.629 0.000 2.401 229 K HA 0.356 4.673 4.320 -0.005 0.000 0.278 229 K C -0.982 175.740 176.600 0.202 0.000 1.018 229 K CA -0.258 56.221 56.287 0.320 0.000 0.981 229 K CB 0.646 33.255 32.500 0.182 0.000 0.933 229 K HN 0.481 nan 8.250 nan 0.000 0.477 230 V N 7.376 127.324 119.914 0.058 0.000 2.470 230 V HA 0.123 4.240 4.120 -0.005 0.000 0.276 230 V C -2.011 174.103 176.094 0.034 0.000 1.040 230 V CA -1.474 60.852 62.300 0.045 0.000 1.008 230 V CB 0.582 32.338 31.823 -0.111 0.000 0.990 230 V HN 0.860 nan 8.190 nan 0.000 0.477 231 P HA 0.154 nan 4.420 nan 0.000 0.272 231 P C 0.051 177.428 177.300 0.127 0.000 1.230 231 P CA -0.139 62.980 63.100 0.032 0.000 0.788 231 P CB 0.436 32.187 31.700 0.084 0.000 0.949 232 T N 0.936 115.517 114.554 0.045 0.000 2.913 232 T HA 0.213 4.560 4.350 -0.005 0.000 0.297 232 T C 1.008 175.736 174.700 0.047 0.000 1.029 232 T CA -0.257 61.877 62.100 0.056 0.000 1.104 232 T CB -0.286 68.579 68.868 -0.004 0.000 0.964 232 T HN 0.193 nan 8.240 nan 0.000 0.532 233 L N 2.781 124.013 121.223 0.015 0.000 2.640 233 L HA 0.291 4.628 4.340 -0.005 0.000 0.230 233 L C 1.333 178.122 176.870 -0.135 0.000 1.123 233 L CA -0.352 54.435 54.840 -0.088 0.000 0.900 233 L CB -0.014 41.941 42.059 -0.173 0.000 1.146 233 L HN 0.424 nan 8.230 nan 0.000 0.484 234 R N 1.470 121.915 120.500 -0.092 0.000 2.570 234 R HA -0.012 4.325 4.340 -0.005 0.000 0.277 234 R C 0.331 176.583 176.300 -0.080 0.000 1.039 234 R CA 0.265 56.304 56.100 -0.101 0.000 1.065 234 R CB -0.242 30.021 30.300 -0.061 0.000 0.964 234 R HN 0.304 nan 8.270 nan 0.000 0.428 235 N N 0.464 119.110 118.700 -0.089 0.000 2.708 235 N HA -0.250 4.487 4.740 -0.005 0.000 0.251 235 N C 0.797 176.295 175.510 -0.021 0.000 1.123 235 N CA 0.533 53.551 53.050 -0.053 0.000 0.739 235 N CB -0.872 37.593 38.487 -0.038 0.000 1.113 235 N HN 0.548 nan 8.380 nan 0.000 0.561 236 I N 1.307 121.851 120.570 -0.042 0.000 2.567 236 I HA -0.202 3.965 4.170 -0.005 0.000 0.257 236 I C 2.099 178.302 176.117 0.144 0.000 1.184 236 I CA 1.681 63.002 61.300 0.036 0.000 1.451 236 I CB -0.134 37.809 38.000 -0.095 0.000 1.089 236 I HN 0.295 nan 8.210 nan 0.000 0.441 237 E N 0.080 120.317 120.200 0.061 0.000 2.208 237 E HA -0.148 4.199 4.350 -0.005 0.000 0.193 237 E C 1.833 178.586 176.600 0.254 0.000 0.988 237 E CA 0.864 57.343 56.400 0.132 0.000 0.828 237 E CB -0.056 29.657 29.700 0.023 0.000 0.763 237 E HN 0.598 nan 8.360 nan 0.000 0.478 238 L N 0.357 121.663 121.223 0.139 0.000 2.585 238 L HA 0.120 4.457 4.340 -0.005 0.000 0.226 238 L C 1.643 178.395 176.870 -0.197 0.000 1.113 238 L CA 0.751 55.634 54.840 0.072 0.000 0.876 238 L CB 0.294 42.363 42.059 0.016 0.000 1.072 238 L HN 0.117 nan 8.230 nan 0.000 0.468 239 T N -3.395 111.079 114.554 -0.133 0.000 3.243 239 T HA 0.153 4.500 4.350 -0.005 0.000 0.264 239 T C 0.335 174.719 174.700 -0.526 0.000 1.000 239 T CA -0.591 61.334 62.100 -0.292 0.000 0.901 239 T CB -0.785 68.044 68.868 -0.065 0.000 1.083 239 T HN 0.177 nan 8.240 nan 0.000 0.559 240 Y N 0.851 120.905 120.300 -0.409 0.000 2.457 240 Y HA 0.533 5.080 4.550 -0.005 0.000 0.341 240 Y C -2.087 173.526 175.900 -0.478 0.000 1.240 240 Y CA -3.014 54.538 58.100 -0.913 0.000 1.437 240 Y CB -0.419 37.748 38.460 -0.488 0.000 1.328 240 Y HN -0.020 nan 8.280 nan 0.000 0.588 241 P HA 0.154 nan 4.420 nan 0.000 0.302 241 P C -1.407 175.393 177.300 -0.834 0.000 1.301 241 P CA 0.079 62.888 63.100 -0.485 0.000 0.745 241 P CB 0.686 32.292 31.700 -0.156 0.000 1.331 242 Y N -3.317 116.941 120.300 -0.070 0.000 2.576 242 Y HA 0.573 5.120 4.550 -0.005 0.000 0.346 242 Y C 0.189 176.012 175.900 -0.128 0.000 1.018 242 Y CA -0.522 57.483 58.100 -0.160 0.000 1.050 242 Y CB 1.324 39.550 38.460 -0.389 0.000 1.280 242 Y HN 0.299 nan 8.280 nan 0.000 0.474 243 F N 0.365 120.450 119.950 0.224 0.000 2.183 243 F HA -0.287 4.237 4.527 -0.005 0.000 0.318 243 F C 1.469 177.159 175.800 -0.185 0.000 1.290 243 F CA 0.168 58.164 58.000 -0.006 0.000 0.912 243 F CB 0.010 38.914 39.000 -0.160 0.000 4.135 243 F HN 0.918 nan 8.300 nan 0.000 0.137 244 H N 1.338 120.115 119.070 -0.489 0.000 2.489 244 H HA -0.096 4.457 4.556 -0.005 0.000 0.293 244 H C 1.262 176.310 175.328 -0.467 0.000 1.066 244 H CA 1.785 57.172 56.048 -1.101 0.000 1.305 244 H CB -0.246 28.311 29.762 -2.008 0.000 1.386 244 H HN 0.696 nan 8.280 nan 0.000 0.551 245 D N -0.258 119.787 120.400 -0.593 0.000 2.349 245 D HA 0.073 4.710 4.640 -0.005 0.000 0.214 245 D C 1.546 177.794 176.300 -0.086 0.000 1.063 245 D CA 0.506 54.336 54.000 -0.284 0.000 0.847 245 D CB -0.422 40.200 40.800 -0.297 0.000 0.933 245 D HN 0.526 nan 8.370 nan 0.000 0.513 246 G N 0.349 109.133 108.800 -0.026 0.000 2.179 246 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.257 246 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.257 246 G C 1.111 176.038 174.900 0.044 0.000 1.010 246 G CA 0.426 45.533 45.100 0.012 0.000 0.736 246 G HN 0.641 nan 8.290 nan 0.000 0.513 247 G N -0.200 108.674 108.800 0.124 0.000 2.484 247 G HA2 0.394 4.351 3.960 -0.005 0.000 0.218 247 G HA3 0.394 4.351 3.960 -0.005 0.000 0.218 247 G C 0.912 175.906 174.900 0.156 0.000 1.130 247 G CA 1.172 46.364 45.100 0.153 0.000 0.784 247 G HN 1.760 nan 8.290 nan 0.000 0.543 248 A N 0.389 123.278 122.820 0.115 0.000 2.366 248 A HA 0.731 5.048 4.320 -0.005 0.000 0.322 248 A C 1.420 179.038 177.584 0.056 0.000 1.397 248 A CA 0.383 52.437 52.037 0.027 0.000 0.984 248 A CB 0.815 19.640 19.000 -0.291 0.000 1.149 248 A HN 0.494 nan 8.150 nan 0.000 0.540 249 A N 2.236 125.093 122.820 0.062 0.000 1.972 249 A HA 0.164 4.481 4.320 -0.005 0.000 0.219 249 A C 1.387 179.039 177.584 0.114 0.000 1.169 249 A CA 2.047 54.117 52.037 0.054 0.000 0.635 249 A CB -0.136 18.885 19.000 0.035 0.000 0.810 249 A HN 0.776 nan 8.150 nan 0.000 0.446 250 T N -2.444 112.197 114.554 0.145 0.000 2.906 250 T HA 0.526 4.873 4.350 -0.005 0.000 0.295 250 T C 0.970 175.720 174.700 0.084 0.000 1.075 250 T CA -0.623 61.578 62.100 0.168 0.000 1.005 250 T CB 0.825 69.725 68.868 0.053 0.000 1.136 250 T HN 0.101 nan 8.240 nan 0.000 0.498 251 L N 1.697 122.905 121.223 -0.025 0.000 2.012 251 L HA -0.127 4.210 4.340 -0.005 0.000 0.210 251 L C 2.484 179.256 176.870 -0.164 0.000 1.073 251 L CA 1.702 56.364 54.840 -0.296 0.000 0.748 251 L CB -0.462 41.444 42.059 -0.255 0.000 0.891 251 L HN 0.708 nan 8.230 nan 0.000 0.431 252 E N -0.219 119.936 120.200 -0.075 0.000 2.097 252 E HA -0.309 4.038 4.350 -0.005 0.000 0.196 252 E C 2.106 178.709 176.600 0.005 0.000 1.000 252 E CA 1.368 57.749 56.400 -0.031 0.000 0.804 252 E CB -0.249 29.444 29.700 -0.010 0.000 0.740 252 E HN 0.452 nan 8.360 nan 0.000 0.454 253 Q N -0.404 119.400 119.800 0.007 0.000 2.172 253 Q HA -0.049 4.287 4.340 -0.005 0.000 0.200 253 Q C 2.011 178.042 176.000 0.052 0.000 0.964 253 Q CA 1.101 56.933 55.803 0.049 0.000 0.855 253 Q CB -0.043 28.729 28.738 0.057 0.000 0.918 253 Q HN 0.327 nan 8.270 nan 0.000 0.444 254 A N -0.163 122.607 122.820 -0.084 0.000 1.854 254 A HA -0.105 4.212 4.320 -0.005 0.000 0.214 254 A C 2.156 179.794 177.584 0.090 0.000 1.192 254 A CA 1.307 53.244 52.037 -0.167 0.000 0.611 254 A CB -0.727 17.969 19.000 -0.506 0.000 0.832 254 A HN 0.267 nan 8.150 nan 0.000 0.442 255 V N 0.231 120.165 119.914 0.033 0.000 2.392 255 V HA -0.283 3.834 4.120 -0.005 0.000 0.249 255 V C 2.516 178.776 176.094 0.276 0.000 1.059 255 V CA 2.378 64.755 62.300 0.130 0.000 1.051 255 V CB -0.719 31.119 31.823 0.025 0.000 0.658 255 V HN 0.742 nan 8.190 nan 0.000 0.455 256 E N -0.066 120.272 120.200 0.231 0.000 2.047 256 E HA -0.204 4.143 4.350 -0.005 0.000 0.191 256 E C 2.272 179.010 176.600 0.231 0.000 0.987 256 E CA 1.805 58.363 56.400 0.262 0.000 0.799 256 E CB -0.106 29.702 29.700 0.180 0.000 0.752 256 E HN 0.611 nan 8.360 nan 0.000 0.449 257 T N 1.145 115.852 114.554 0.255 0.000 2.788 257 T HA -0.138 4.209 4.350 -0.005 0.000 0.268 257 T C 1.792 176.628 174.700 0.226 0.000 1.044 257 T CA 1.074 63.335 62.100 0.268 0.000 1.139 257 T CB -0.057 69.065 68.868 0.422 0.000 0.867 257 T HN 0.167 nan 8.240 nan 0.000 0.454 258 M N 0.912 120.683 119.600 0.285 0.000 2.159 258 M HA 0.002 4.479 4.480 -0.005 0.000 0.263 258 M C 2.714 179.124 176.300 0.184 0.000 1.063 258 M CA 1.337 56.780 55.300 0.239 0.000 1.110 258 M CB -1.343 31.436 32.600 0.299 0.000 1.374 258 M HN 0.403 nan 8.290 nan 0.000 0.411 259 G N -0.630 108.282 108.800 0.187 0.000 2.394 259 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.215 259 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.215 259 G C 1.776 176.612 174.900 -0.106 0.000 1.165 259 G CA 0.475 45.559 45.100 -0.026 0.000 0.784 259 G HN 0.375 nan 8.290 nan 0.000 0.535 260 R N 0.477 120.963 120.500 -0.024 0.000 2.062 260 R HA 0.003 4.340 4.340 -0.005 0.000 0.231 260 R C 2.597 178.914 176.300 0.029 0.000 1.136 260 R CA 1.772 57.857 56.100 -0.024 0.000 0.948 260 R CB -0.340 29.980 30.300 0.033 0.000 0.845 260 R HN 0.533 nan 8.270 nan 0.000 0.430 261 I N -2.116 118.514 120.570 0.101 0.000 3.427 261 I HA 0.038 4.205 4.170 -0.005 0.000 0.288 261 I C 1.224 177.494 176.117 0.255 0.000 1.249 261 I CA 0.257 61.658 61.300 0.167 0.000 1.421 261 I CB 0.213 38.294 38.000 0.136 0.000 1.086 261 I HN 0.074 nan 8.210 nan 0.000 0.448 262 Q N 1.274 121.202 119.800 0.213 0.000 2.324 262 Q HA 0.297 4.634 4.340 -0.005 0.000 0.207 262 Q C 1.981 178.210 176.000 0.382 0.000 0.928 262 Q CA 1.014 56.964 55.803 0.244 0.000 0.890 262 Q CB 0.683 29.514 28.738 0.155 0.000 1.001 262 Q HN 0.549 nan 8.270 nan 0.000 0.517 263 L N -0.089 121.247 121.223 0.187 0.000 2.731 263 L HA 0.250 4.587 4.340 -0.005 0.000 0.240 263 L C 0.063 176.705 176.870 -0.380 0.000 1.120 263 L CA -0.142 54.720 54.840 0.037 0.000 0.913 263 L CB 0.148 42.190 42.059 -0.029 0.000 1.213 263 L HN 0.292 nan 8.230 nan 0.000 0.515 264 N N 1.641 120.087 118.700 -0.424 0.000 2.746 264 N HA -0.221 4.516 4.740 -0.005 0.000 0.250 264 N C -0.022 175.244 175.510 -0.406 0.000 1.055 264 N CA 0.190 52.894 53.050 -0.577 0.000 0.699 264 N CB -0.182 37.548 38.487 -1.262 0.000 0.919 264 N HN 0.355 nan 8.380 nan 0.000 0.548 265 R N 0.758 121.051 120.500 -0.345 0.000 2.584 265 R HA 0.235 4.572 4.340 -0.005 0.000 0.276 265 R C -1.518 174.525 176.300 -0.430 0.000 1.046 265 R CA -0.741 55.125 56.100 -0.389 0.000 0.906 265 R CB 1.075 31.082 30.300 -0.489 0.000 1.215 265 R HN 0.083 nan 8.270 nan 0.000 0.449 266 E N 4.238 124.255 120.200 -0.306 0.000 2.146 266 E HA 0.181 4.528 4.350 -0.005 0.000 0.282 266 E C -0.875 175.628 176.600 -0.162 0.000 0.989 266 E CA -0.146 56.139 56.400 -0.191 0.000 0.799 266 E CB 0.829 30.480 29.700 -0.082 0.000 1.088 266 E HN 0.390 nan 8.360 nan 0.000 0.397 267 F N 2.089 122.045 119.950 0.010 0.000 2.411 267 F HA 0.188 4.712 4.527 -0.005 0.000 0.350 267 F C 1.321 177.128 175.800 0.012 0.000 1.114 267 F CA -0.652 57.355 58.000 0.012 0.000 1.135 267 F CB 0.862 39.877 39.000 0.023 0.000 1.120 267 F HN 0.178 nan 8.300 nan 0.000 0.495 268 N N 3.607 122.446 118.700 0.232 0.000 2.479 268 N HA -0.027 4.710 4.740 -0.005 0.000 0.257 268 N C 1.147 176.716 175.510 0.098 0.000 1.232 268 N CA -0.308 52.815 53.050 0.122 0.000 0.920 268 N CB 0.916 39.455 38.487 0.087 0.000 1.105 268 N HN 0.658 nan 8.380 nan 0.000 0.444 269 K N 1.792 122.231 120.400 0.065 0.000 2.144 269 K HA -0.312 4.005 4.320 -0.005 0.000 0.209 269 K C 0.909 177.520 176.600 0.019 0.000 1.047 269 K CA 1.941 58.253 56.287 0.041 0.000 0.927 269 K CB 0.001 32.518 32.500 0.029 0.000 0.716 269 K HN 0.541 nan 8.250 nan 0.000 0.454 270 D N -0.011 120.400 120.400 0.019 0.000 2.117 270 D HA -0.122 4.515 4.640 -0.005 0.000 0.198 270 D C 1.549 177.836 176.300 -0.022 0.000 0.982 270 D CA 1.346 55.346 54.000 0.001 0.000 0.828 270 D CB 0.193 40.998 40.800 0.008 0.000 0.967 270 D HN 0.344 nan 8.370 nan 0.000 0.464 271 E N -0.177 120.014 120.200 -0.015 0.000 2.058 271 E HA -0.165 4.182 4.350 -0.005 0.000 0.194 271 E C 2.349 178.821 176.600 -0.214 0.000 0.997 271 E CA 1.071 57.415 56.400 -0.093 0.000 0.801 271 E CB -0.085 29.607 29.700 -0.013 0.000 0.746 271 E HN 0.189 nan 8.360 nan 0.000 0.450 272 V N 2.041 121.856 119.914 -0.165 0.000 2.287 272 V HA -0.302 3.815 4.120 -0.005 0.000 0.248 272 V C 2.713 178.739 176.094 -0.113 0.000 1.053 272 V CA 2.109 64.309 62.300 -0.166 0.000 1.027 272 V CB -0.886 30.912 31.823 -0.041 0.000 0.646 272 V HN 0.384 nan 8.190 nan 0.000 0.447 273 S N 0.197 115.855 115.700 -0.069 0.000 2.383 273 S HA -0.284 4.183 4.470 -0.005 0.000 0.229 273 S C 1.937 176.504 174.600 -0.056 0.000 1.030 273 S CA 1.605 59.774 58.200 -0.053 0.000 1.002 273 S CB -0.403 62.777 63.200 -0.034 0.000 0.829 273 S HN 0.473 nan 8.310 nan 0.000 0.467 274 K N 1.511 121.872 120.400 -0.064 0.000 2.062 274 K HA 0.295 4.612 4.320 -0.005 0.000 0.205 274 K C 2.007 178.588 176.600 -0.030 0.000 1.051 274 K CA 1.275 57.533 56.287 -0.048 0.000 0.941 274 K CB -0.757 31.709 32.500 -0.056 0.000 0.719 274 K HN 0.478 nan 8.250 nan 0.000 0.440 275 I N 0.065 120.591 120.570 -0.074 0.000 2.179 275 I HA -0.285 3.882 4.170 -0.005 0.000 0.242 275 I C 1.942 178.056 176.117 -0.005 0.000 1.088 275 I CA 1.058 62.349 61.300 -0.015 0.000 1.357 275 I CB -0.355 37.569 38.000 -0.127 0.000 1.051 275 I HN -0.110 nan 8.210 nan 0.000 0.409 276 V N 1.182 121.050 119.914 -0.076 0.000 2.332 276 V HA -0.325 3.792 4.120 -0.005 0.000 0.248 276 V C 2.739 178.762 176.094 -0.117 0.000 1.055 276 V CA 2.056 64.289 62.300 -0.113 0.000 1.038 276 V CB -1.068 30.695 31.823 -0.099 0.000 0.651 276 V HN 0.517 nan 8.190 nan 0.000 0.450 277 A N -0.182 122.597 122.820 -0.069 0.000 1.902 277 A HA -0.247 4.070 4.320 -0.005 0.000 0.217 277 A C 2.103 179.644 177.584 -0.071 0.000 1.181 277 A CA 2.073 54.074 52.037 -0.061 0.000 0.623 277 A CB -0.702 18.280 19.000 -0.029 0.000 0.818 277 A HN 0.573 nan 8.150 nan 0.000 0.443 278 F N 0.966 120.805 119.950 -0.184 0.000 2.069 278 F HA -0.170 4.354 4.527 -0.005 0.000 0.298 278 F C 1.841 177.441 175.800 -0.335 0.000 1.113 278 F CA 1.756 59.607 58.000 -0.249 0.000 1.214 278 F CB -0.713 38.122 39.000 -0.274 0.000 0.978 278 F HN 0.145 nan 8.300 nan 0.000 0.474 279 L N 0.521 121.210 121.223 -0.890 0.000 2.043 279 L HA -0.292 4.045 4.340 -0.005 0.000 0.212 279 L C 2.428 178.931 176.870 -0.611 0.000 1.075 279 L CA 2.001 56.270 54.840 -0.951 0.000 0.752 279 L CB -0.916 40.810 42.059 -0.554 0.000 0.891 279 L HN 0.154 nan 8.230 nan 0.000 0.432 280 K N -0.430 119.746 120.400 -0.374 0.000 2.360 280 K HA -0.126 4.191 4.320 -0.005 0.000 0.201 280 K C 1.785 178.254 176.600 -0.219 0.000 1.046 280 K CA 1.602 57.750 56.287 -0.232 0.000 0.945 280 K CB -0.321 32.094 32.500 -0.143 0.000 0.750 280 K HN 0.499 nan 8.250 nan 0.000 0.464 281 T N -1.529 112.851 114.554 -0.291 0.000 3.148 281 T HA 0.108 4.455 4.350 -0.005 0.000 0.253 281 T C 1.380 175.964 174.700 -0.193 0.000 1.134 281 T CA 0.177 62.171 62.100 -0.176 0.000 1.051 281 T CB -0.110 68.707 68.868 -0.085 0.000 0.959 281 T HN 0.088 nan 8.240 nan 0.000 0.525 282 L N 0.925 121.949 121.223 -0.331 0.000 2.592 282 L HA 0.207 4.544 4.340 -0.005 0.000 0.227 282 L C 0.652 177.429 176.870 -0.155 0.000 1.127 282 L CA -0.079 54.588 54.840 -0.289 0.000 0.884 282 L CB -0.307 41.478 42.059 -0.455 0.000 1.065 282 L HN 0.182 nan 8.230 nan 0.000 0.457 283 T N 0.925 115.405 114.554 -0.124 0.000 2.779 283 T HA 0.383 4.730 4.350 -0.005 0.000 0.296 283 T C 0.610 175.283 174.700 -0.046 0.000 0.938 283 T CA -0.103 61.953 62.100 -0.073 0.000 1.119 283 T CB 1.410 70.244 68.868 -0.056 0.000 0.891 283 T HN 0.342 nan 8.240 nan 0.000 0.526 284 G N 1.848 110.626 108.800 -0.037 0.000 2.795 284 G HA2 0.472 4.429 3.960 -0.005 0.000 0.267 284 G HA3 0.472 4.429 3.960 -0.005 0.000 0.267 284 G C -0.849 174.037 174.900 -0.024 0.000 1.362 284 G CA -0.833 44.252 45.100 -0.024 0.000 1.048 284 G HN 0.519 nan 8.290 nan 0.000 0.547 285 D N 1.034 121.421 120.400 -0.021 0.000 2.401 285 D HA 0.213 4.850 4.640 -0.005 0.000 0.254 285 D C 0.576 176.857 176.300 -0.031 0.000 1.192 285 D CA 0.212 54.197 54.000 -0.024 0.000 0.885 285 D CB 0.923 41.711 40.800 -0.020 0.000 1.147 285 D HN 0.031 nan 8.370 nan 0.000 0.478 286 Q N 2.436 122.214 119.800 -0.037 0.000 2.382 286 Q HA 0.266 4.603 4.340 -0.005 0.000 0.229 286 Q C -1.918 174.044 176.000 -0.063 0.000 1.006 286 Q CA -1.434 54.341 55.803 -0.045 0.000 0.916 286 Q CB -0.331 28.379 28.738 -0.046 0.000 1.235 286 Q HN 0.344 nan 8.270 nan 0.000 0.512 287 P HA -0.055 nan 4.420 nan 0.000 0.263 287 P C -0.870 176.279 177.300 -0.252 0.000 1.175 287 P CA 0.301 63.353 63.100 -0.080 0.000 0.761 287 P CB 0.408 32.114 31.700 0.009 0.000 0.794 288 D N 3.026 123.327 120.400 -0.165 0.000 2.421 288 D HA 0.527 5.164 4.640 -0.005 0.000 0.254 288 D C -1.108 175.162 176.300 -0.051 0.000 1.238 288 D CA -0.411 53.475 54.000 -0.190 0.000 0.919 288 D CB 0.203 40.964 40.800 -0.066 0.000 1.152 288 D HN 0.240 nan 8.370 nan 0.000 0.552 289 F N 0.554 120.509 119.950 0.009 0.000 2.817 289 F HA 0.517 5.040 4.527 -0.007 0.000 0.317 289 F C -1.142 174.636 175.800 -0.037 0.000 1.168 289 F CA -1.296 56.700 58.000 -0.006 0.000 0.911 289 F CB 0.524 39.532 39.000 0.015 0.000 1.337 289 F HN -0.227 nan 8.300 nan 0.000 0.464 290 K N 1.695 122.273 120.400 0.297 0.000 2.270 290 K HA 0.351 4.668 4.320 -0.005 0.000 0.276 290 K C -0.593 176.111 176.600 0.173 0.000 1.023 290 K CA -0.594 55.779 56.287 0.144 0.000 0.955 290 K CB 1.530 34.066 32.500 0.061 0.000 0.975 290 K HN 0.834 nan 8.250 nan 0.000 0.471 291 L N 5.828 127.079 121.223 0.046 0.000 2.584 291 L HA 0.039 4.376 4.340 -0.005 0.000 0.272 291 L C -1.890 174.919 176.870 -0.103 0.000 1.195 291 L CA -0.570 54.243 54.840 -0.046 0.000 0.920 291 L CB -0.122 41.911 42.059 -0.044 0.000 1.173 291 L HN 0.453 nan 8.230 nan 0.000 0.489 292 P HA 0.082 nan 4.420 nan 0.000 0.269 292 P C -0.987 176.244 177.300 -0.115 0.000 1.209 292 P CA -0.146 62.833 63.100 -0.202 0.000 0.776 292 P CB 0.748 32.267 31.700 -0.302 0.000 0.876 293 I N 3.665 124.182 120.570 -0.088 0.000 2.359 293 I HA 0.286 4.453 4.170 -0.005 0.000 0.284 293 I C 0.647 176.717 176.117 -0.077 0.000 1.018 293 I CA -0.820 60.443 61.300 -0.062 0.000 1.173 293 I CB 0.540 38.508 38.000 -0.053 0.000 1.326 293 I HN 0.246 nan 8.210 nan 0.000 0.462 294 L N 7.485 128.675 121.223 -0.056 0.000 2.375 294 L HA 0.438 4.775 4.340 -0.005 0.000 0.271 294 L C -1.929 174.870 176.870 -0.118 0.000 1.107 294 L CA -1.680 53.109 54.840 -0.085 0.000 0.806 294 L CB 0.240 42.306 42.059 0.012 0.000 1.146 294 L HN 0.303 nan 8.230 nan 0.000 0.447 295 P HA 0.157 nan 4.420 nan 0.000 0.272 295 P C -2.485 174.772 177.300 -0.073 0.000 1.223 295 P CA -0.824 62.165 63.100 -0.184 0.000 0.784 295 P CB -0.036 31.469 31.700 -0.326 0.000 0.923 296 P HA 0.144 nan 4.420 nan 0.000 0.281 296 P C -0.643 176.670 177.300 0.022 0.000 1.249 296 P CA -0.269 62.832 63.100 0.003 0.000 0.810 296 P CB 0.854 32.555 31.700 0.003 0.000 1.008 297 S N 1.654 117.378 115.700 0.040 0.000 2.593 297 S HA 0.231 4.698 4.470 -0.005 0.000 0.269 297 S C 0.615 175.235 174.600 0.033 0.000 1.334 297 S CA -0.149 58.080 58.200 0.047 0.000 1.015 297 S CB -0.115 63.116 63.200 0.051 0.000 0.912 297 S HN 0.685 nan 8.310 nan 0.000 0.541 298 N N 0.209 118.928 118.700 0.031 0.000 3.091 298 N HA 0.307 5.044 4.740 -0.005 0.000 0.329 298 N C 0.005 175.528 175.510 0.022 0.000 1.430 298 N CA -0.980 52.084 53.050 0.023 0.000 0.755 298 N CB -0.058 38.441 38.487 0.020 0.000 1.626 298 N HN 0.457 nan 8.380 nan 0.000 0.614 299 N N -1.121 117.590 118.700 0.018 0.000 2.364 299 N HA -0.103 4.634 4.740 -0.005 0.000 0.183 299 N C -0.261 175.258 175.510 0.015 0.000 1.022 299 N CA 0.824 53.883 53.050 0.016 0.000 0.883 299 N CB -0.140 38.355 38.487 0.013 0.000 0.965 299 N HN 0.498 nan 8.380 nan 0.000 0.438 300 D N 0.140 120.549 120.400 0.015 0.000 2.350 300 D HA -0.000 4.637 4.640 -0.005 0.000 0.213 300 D C 0.124 176.431 176.300 0.013 0.000 1.031 300 D CA 0.492 54.499 54.000 0.012 0.000 0.861 300 D CB 0.176 40.981 40.800 0.009 0.000 0.926 300 D HN 0.061 nan 8.370 nan 0.000 0.520 301 T N 3.334 117.900 114.554 0.020 0.000 2.799 301 T HA 0.217 4.564 4.350 -0.005 0.000 0.296 301 T C -2.344 172.368 174.700 0.020 0.000 0.947 301 T CA -1.146 60.968 62.100 0.024 0.000 1.141 301 T CB 1.231 70.121 68.868 0.037 0.000 0.891 301 T HN -0.101 nan 8.240 nan 0.000 0.533 302 P HA 0.102 nan 4.420 nan 0.000 0.264 302 P C 0.129 177.440 177.300 0.020 0.000 1.193 302 P CA -0.075 63.032 63.100 0.012 0.000 0.763 302 P CB 0.453 32.156 31.700 0.004 0.000 0.810 303 R N 1.952 122.465 120.500 0.022 0.000 2.594 303 R HA 0.267 4.604 4.340 -0.005 0.000 0.272 303 R C 0.414 176.731 176.300 0.028 0.000 1.074 303 R CA -0.322 55.795 56.100 0.028 0.000 1.105 303 R CB 0.287 30.605 30.300 0.030 0.000 1.008 303 R HN 0.465 nan 8.270 nan 0.000 0.472 304 S N 2.017 117.737 115.700 0.034 0.000 2.568 304 S HA -0.020 4.447 4.470 -0.005 0.000 0.282 304 S C 0.160 174.775 174.600 0.026 0.000 1.338 304 S CA -0.090 58.129 58.200 0.032 0.000 1.045 304 S CB 0.566 63.791 63.200 0.042 0.000 0.873 304 S HN 0.478 nan 8.310 nan 0.000 0.516 305 Q N 1.664 121.478 119.800 0.023 0.000 2.965 305 Q HA 0.195 4.532 4.340 -0.005 0.000 0.288 305 Q C -1.861 174.159 176.000 0.033 0.000 0.974 305 Q CA -1.566 54.258 55.803 0.034 0.000 0.849 305 Q CB 1.127 29.890 28.738 0.041 0.000 1.280 305 Q HN 0.471 nan 8.270 nan 0.000 0.441 306 P HA -0.164 nan 4.420 nan 0.000 0.219 306 P C 0.237 177.196 177.300 -0.568 0.000 1.150 306 P CA 1.486 64.339 63.100 -0.412 0.000 0.814 306 P CB 0.271 31.499 31.700 -0.786 0.000 0.787 307 Y N -1.012 119.310 120.300 0.036 0.000 2.526 307 Y HA 0.235 4.782 4.550 -0.005 0.000 0.265 307 Y C 1.450 177.369 175.900 0.031 0.000 1.092 307 Y CA -0.604 57.499 58.100 0.005 0.000 1.277 307 Y CB -0.382 38.070 38.460 -0.015 0.000 1.228 307 Y HN -0.102 nan 8.280 nan 0.000 0.507 308 E N 0.000 120.303 120.200 0.172 0.000 2.725 308 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 308 E CA 0.000 56.474 56.400 0.123 0.000 0.976 308 E CB 0.000 29.757 29.700 0.095 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440