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 1v9s_1_B DATA FIRST_RESID 2 DATA SEQUENCE RITLVDHPLV QHKLAHLRDK RTGPKDFREL AEEVAXLXAY EAXRDLELEE DATA SEQUENCE TTVETPIAPA RVKVLSGKKL ALVAILRAGL VXVEGILKLV PHARVGHIGL DATA SEQUENCE YRDPESLNPV QYYIKLPPDI AERRAFLLDP XLATGGSASL ALSLLKERGA DATA SEQUENCE TGVKLXAILA APEGLERIAK DHPDTEVVVA AIDERLNDHG YIVPGLGDAG DATA SEQUENCE DRIYGTK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.013 0.000 0.893 2 R CA 0.000 56.105 56.100 0.009 0.000 0.921 2 R CB 0.000 30.303 30.300 0.005 0.000 0.687 3 I N 2.812 123.392 120.570 0.016 0.000 2.498 3 I HA 0.352 4.522 4.170 0.000 0.000 0.290 3 I C -0.534 175.598 176.117 0.025 0.000 1.032 3 I CA -0.867 60.446 61.300 0.021 0.000 1.073 3 I CB 2.655 40.667 38.000 0.021 0.000 1.251 3 I HN 0.520 nan 8.210 nan 0.000 0.426 4 T N 6.703 121.276 114.554 0.032 0.000 2.821 4 T HA 0.351 4.701 4.350 0.000 0.000 0.307 4 T C -0.461 174.264 174.700 0.042 0.000 1.034 4 T CA -0.354 61.770 62.100 0.039 0.000 0.953 4 T CB 0.939 69.835 68.868 0.047 0.000 0.968 4 T HN 0.207 nan 8.240 nan 0.000 0.462 5 L N 5.878 127.124 121.223 0.039 0.000 2.283 5 L HA 0.408 4.748 4.340 0.000 0.000 0.287 5 L C -0.308 176.590 176.870 0.047 0.000 1.073 5 L CA -0.214 54.649 54.840 0.039 0.000 0.822 5 L CB 0.391 42.468 42.059 0.031 0.000 1.186 5 L HN 0.398 nan 8.230 nan 0.000 0.436 6 V N 5.019 124.965 119.914 0.052 0.000 2.439 6 V HA 0.149 4.269 4.120 0.000 0.000 0.271 6 V C -0.131 176.003 176.094 0.067 0.000 1.040 6 V CA -0.253 62.086 62.300 0.065 0.000 1.002 6 V CB 0.848 32.710 31.823 0.065 0.000 1.000 6 V HN 0.721 nan 8.190 nan 0.000 0.477 7 D N 3.652 124.096 120.400 0.072 0.000 2.441 7 D HA 0.409 5.049 4.640 0.000 0.000 0.231 7 D C -0.694 175.661 176.300 0.092 0.000 1.073 7 D CA -0.094 53.944 54.000 0.063 0.000 0.850 7 D CB 0.363 41.183 40.800 0.033 0.000 1.062 7 D HN 0.622 nan 8.370 nan 0.000 0.524 8 H N 4.390 123.456 119.070 -0.007 0.000 3.087 8 H HA 0.206 4.762 4.556 0.000 0.000 0.348 8 H C -2.206 173.117 175.328 -0.008 0.000 1.092 8 H CA -1.504 54.530 56.048 -0.022 0.000 1.285 8 H CB 2.460 32.195 29.762 -0.044 0.000 1.875 8 H HN 0.190 nan 8.280 nan 0.000 0.512 9 P HA -0.153 nan 4.420 nan 0.000 0.217 9 P C 1.578 178.977 177.300 0.165 0.000 1.151 9 P CA 0.953 64.053 63.100 0.001 0.000 0.849 9 P CB 0.624 32.257 31.700 -0.112 0.000 0.787 10 L N -1.142 120.296 121.223 0.358 0.000 2.141 10 L HA -0.091 4.249 4.340 0.000 0.000 0.209 10 L C 2.745 179.720 176.870 0.175 0.000 1.094 10 L CA 0.919 55.893 54.840 0.223 0.000 0.763 10 L CB -0.803 41.338 42.059 0.136 0.000 0.908 10 L HN -0.150 nan 8.230 nan 0.000 0.437 11 V N -0.450 119.563 119.914 0.166 0.000 2.323 11 V HA -0.255 3.865 4.120 0.000 0.000 0.244 11 V C 2.451 178.599 176.094 0.090 0.000 1.041 11 V CA 1.546 63.900 62.300 0.090 0.000 1.025 11 V CB -0.447 31.421 31.823 0.074 0.000 0.656 11 V HN 0.479 nan 8.190 nan 0.000 0.451 12 Q N -0.542 119.321 119.800 0.104 0.000 2.020 12 Q HA -0.280 4.060 4.340 0.000 0.000 0.202 12 Q C 2.233 178.282 176.000 0.081 0.000 0.982 12 Q CA 2.276 58.122 55.803 0.072 0.000 0.838 12 Q CB -0.402 28.374 28.738 0.063 0.000 0.899 12 Q HN 0.797 nan 8.270 nan 0.000 0.423 13 H N 1.171 120.269 119.070 0.048 0.000 2.265 13 H HA -0.134 4.422 4.556 0.000 0.000 0.295 13 H C 1.838 177.246 175.328 0.133 0.000 1.084 13 H CA 2.151 58.245 56.048 0.078 0.000 1.261 13 H CB 0.181 30.002 29.762 0.098 0.000 1.360 13 H HN 0.038 nan 8.280 nan 0.000 0.487 14 K N -0.443 120.076 120.400 0.199 0.000 2.147 14 K HA -0.108 4.212 4.320 0.000 0.000 0.205 14 K C 2.137 178.744 176.600 0.013 0.000 1.049 14 K CA 1.072 57.432 56.287 0.121 0.000 0.936 14 K CB -0.153 32.395 32.500 0.081 0.000 0.722 14 K HN 0.200 nan 8.250 nan 0.000 0.446 15 L N 1.218 122.436 121.223 -0.008 0.000 2.131 15 L HA -0.104 4.236 4.340 0.000 0.000 0.210 15 L C 2.160 178.990 176.870 -0.066 0.000 1.092 15 L CA 1.590 56.407 54.840 -0.039 0.000 0.759 15 L CB -0.695 41.355 42.059 -0.015 0.000 0.903 15 L HN 0.121 nan 8.230 nan 0.000 0.435 16 A N -1.537 121.209 122.820 -0.123 0.000 1.902 16 A HA -0.231 4.089 4.320 0.000 0.000 0.217 16 A C 2.187 179.603 177.584 -0.279 0.000 1.181 16 A CA 1.681 53.585 52.037 -0.221 0.000 0.623 16 A CB -0.866 17.928 19.000 -0.342 0.000 0.818 16 A HN 0.646 nan 8.150 nan 0.000 0.443 17 H N -0.712 118.267 119.070 -0.152 0.000 2.462 17 H HA 0.071 4.627 4.556 0.000 0.000 0.292 17 H C 2.013 177.309 175.328 -0.053 0.000 1.049 17 H CA 1.281 57.264 56.048 -0.108 0.000 1.334 17 H CB -0.084 29.597 29.762 -0.134 0.000 1.404 17 H HN 0.407 nan 8.280 nan 0.000 0.544 18 L N 0.159 121.380 121.223 -0.004 0.000 2.072 18 L HA -0.114 4.226 4.340 0.000 0.000 0.205 18 L C 2.748 179.704 176.870 0.144 0.000 1.079 18 L CA 0.878 55.681 54.840 -0.062 0.000 0.752 18 L CB -0.135 41.762 42.059 -0.270 0.000 0.906 18 L HN 0.114 nan 8.230 nan 0.000 0.436 19 R N -0.410 120.130 120.500 0.067 0.000 2.075 19 R HA -0.114 4.226 4.340 0.000 0.000 0.232 19 R C 0.644 176.989 176.300 0.074 0.000 1.126 19 R CA 0.485 56.633 56.100 0.080 0.000 0.963 19 R CB -0.472 29.841 30.300 0.022 0.000 0.858 19 R HN 0.212 nan 8.270 nan 0.000 0.435 20 D N 2.023 122.444 120.400 0.035 0.000 2.570 20 D HA -0.098 4.542 4.640 0.000 0.000 0.243 20 D C 0.803 177.143 176.300 0.067 0.000 1.171 20 D CA 0.443 54.460 54.000 0.027 0.000 0.879 20 D CB 0.751 41.552 40.800 0.002 0.000 1.143 20 D HN 0.254 nan 8.370 nan 0.000 0.511 21 K N 3.569 123.993 120.400 0.041 0.000 2.360 21 K HA -0.129 4.191 4.320 0.000 0.000 0.201 21 K C 1.387 178.005 176.600 0.029 0.000 1.046 21 K CA 0.730 57.035 56.287 0.030 0.000 0.945 21 K CB 0.079 32.583 32.500 0.006 0.000 0.750 21 K HN 0.282 nan 8.250 nan 0.000 0.464 22 R N 0.961 121.483 120.500 0.037 0.000 2.280 22 R HA 0.028 4.368 4.340 0.000 0.000 0.207 22 R C 0.083 176.418 176.300 0.059 0.000 1.043 22 R CA 0.615 56.738 56.100 0.038 0.000 1.006 22 R CB -0.086 30.235 30.300 0.036 0.000 0.885 22 R HN 0.112 nan 8.270 nan 0.000 0.467 23 T N 1.268 115.878 114.554 0.093 0.000 2.738 23 T HA 0.221 4.571 4.350 0.000 0.000 0.293 23 T C 0.571 175.343 174.700 0.119 0.000 0.913 23 T CA -0.289 61.891 62.100 0.132 0.000 1.103 23 T CB 1.360 70.353 68.868 0.208 0.000 0.880 23 T HN 0.264 nan 8.240 nan 0.000 0.526 24 G N 4.255 113.106 108.800 0.084 0.000 2.651 24 G HA2 0.280 4.240 3.960 0.000 0.000 0.260 24 G HA3 0.280 4.240 3.960 0.000 0.000 0.260 24 G C -1.423 173.525 174.900 0.080 0.000 1.216 24 G CA -1.408 43.724 45.100 0.052 0.000 0.913 24 G HN 0.357 nan 8.290 nan 0.000 0.535 25 P HA -0.167 nan 4.420 nan 0.000 0.216 25 P C 1.859 179.214 177.300 0.093 0.000 1.157 25 P CA 1.721 64.844 63.100 0.038 0.000 0.880 25 P CB 0.153 31.861 31.700 0.013 0.000 0.791 26 K N -0.387 120.057 120.400 0.072 0.000 2.009 26 K HA -0.199 4.121 4.320 0.000 0.000 0.210 26 K C 1.629 178.270 176.600 0.069 0.000 1.049 26 K CA 2.073 58.398 56.287 0.065 0.000 0.929 26 K CB -0.585 31.942 32.500 0.046 0.000 0.714 26 K HN -0.034 nan 8.250 nan 0.000 0.440 27 D N -0.158 120.286 120.400 0.074 0.000 2.144 27 D HA -0.132 4.508 4.640 0.000 0.000 0.200 27 D C 1.625 177.968 176.300 0.072 0.000 0.978 27 D CA 0.727 54.759 54.000 0.055 0.000 0.833 27 D CB -0.217 40.610 40.800 0.045 0.000 0.961 27 D HN 0.207 nan 8.370 nan 0.000 0.470 28 F N 1.536 121.477 119.950 -0.015 0.000 2.134 28 F HA -0.110 4.417 4.527 0.000 0.000 0.299 28 F C 2.411 178.186 175.800 -0.041 0.000 1.097 28 F CA 1.309 59.296 58.000 -0.021 0.000 1.264 28 F CB 0.024 39.007 39.000 -0.028 0.000 1.001 28 F HN -0.220 nan 8.300 nan 0.000 0.479 29 R N 0.400 121.013 120.500 0.187 0.000 2.081 29 R HA -0.162 4.178 4.340 0.000 0.000 0.235 29 R C 2.147 178.438 176.300 -0.014 0.000 1.131 29 R CA 2.018 58.157 56.100 0.065 0.000 0.960 29 R CB -0.310 30.014 30.300 0.040 0.000 0.856 29 R HN 0.395 nan 8.270 nan 0.000 0.436 30 E N 0.334 120.528 120.200 -0.009 0.000 2.072 30 E HA -0.194 4.156 4.350 0.000 0.000 0.191 30 E C 2.126 178.687 176.600 -0.065 0.000 0.985 30 E CA 1.282 57.666 56.400 -0.027 0.000 0.801 30 E CB -0.104 29.587 29.700 -0.015 0.000 0.750 30 E HN 0.332 nan 8.360 nan 0.000 0.452 31 L N 0.757 121.918 121.223 -0.104 0.000 2.046 31 L HA -0.207 4.133 4.340 0.000 0.000 0.208 31 L C 2.598 179.361 176.870 -0.177 0.000 1.077 31 L CA 1.124 55.880 54.840 -0.140 0.000 0.747 31 L CB -0.449 41.499 42.059 -0.185 0.000 0.896 31 L HN 0.154 nan 8.230 nan 0.000 0.432 32 A N -0.476 122.191 122.820 -0.255 0.000 1.933 32 A HA -0.224 4.096 4.320 0.000 0.000 0.218 32 A C 2.180 179.702 177.584 -0.104 0.000 1.175 32 A CA 1.658 53.565 52.037 -0.218 0.000 0.628 32 A CB -0.406 18.458 19.000 -0.228 0.000 0.814 32 A HN 0.454 nan 8.150 nan 0.000 0.444 33 E N -0.472 119.682 120.200 -0.075 0.000 2.072 33 E HA -0.196 4.154 4.350 0.000 0.000 0.191 33 E C 2.039 178.612 176.600 -0.046 0.000 0.985 33 E CA 1.368 57.743 56.400 -0.042 0.000 0.801 33 E CB -0.140 29.546 29.700 -0.025 0.000 0.750 33 E HN 0.747 nan 8.360 nan 0.000 0.452 34 E N 0.199 120.367 120.200 -0.054 0.000 2.077 34 E HA -0.162 4.188 4.350 0.000 0.000 0.193 34 E C 2.163 178.731 176.600 -0.054 0.000 0.989 34 E CA 1.058 57.428 56.400 -0.050 0.000 0.800 34 E CB 0.047 29.720 29.700 -0.046 0.000 0.746 34 E HN 0.028 nan 8.360 nan 0.000 0.452 35 V N 1.698 121.576 119.914 -0.059 0.000 2.287 35 V HA -0.231 3.889 4.120 0.000 0.000 0.248 35 V C 1.424 177.494 176.094 -0.041 0.000 1.053 35 V CA 1.249 63.518 62.300 -0.051 0.000 1.027 35 V CB -0.776 31.010 31.823 -0.061 0.000 0.646 35 V HN 0.308 nan 8.190 nan 0.000 0.447 41 Y N 1.689 121.958 120.300 -0.052 0.000 2.097 41 Y HA -0.173 4.377 4.550 0.000 0.000 0.282 41 Y C 2.273 178.173 175.900 -0.001 0.000 1.152 41 Y CA 2.907 60.987 58.100 -0.034 0.000 1.136 41 Y CB 0.030 38.463 38.460 -0.043 0.000 0.975 41 Y HN 0.393 nan 8.280 nan 0.000 0.498 42 E N 0.958 121.315 120.200 0.263 0.000 2.072 42 E HA 0.034 4.384 4.350 0.000 0.000 0.191 42 E C 1.078 177.739 176.600 0.101 0.000 0.985 42 E CA 0.832 57.343 56.400 0.184 0.000 0.801 42 E CB -0.589 29.216 29.700 0.175 0.000 0.750 42 E HN 0.474 nan 8.360 nan 0.000 0.452 46 D N 0.998 121.400 120.400 0.002 0.000 2.427 46 D HA 0.128 4.768 4.640 0.000 0.000 0.224 46 D C 0.008 176.319 176.300 0.020 0.000 1.157 46 D CA -0.141 53.865 54.000 0.010 0.000 0.828 46 D CB 0.050 40.860 40.800 0.017 0.000 0.974 46 D HN 0.247 nan 8.370 nan 0.000 0.498 47 L N 0.891 122.126 121.223 0.021 0.000 2.410 47 L HA 0.166 4.506 4.340 0.000 0.000 0.273 47 L C 0.947 177.821 176.870 0.007 0.000 1.152 47 L CA -0.186 54.672 54.840 0.030 0.000 0.855 47 L CB 0.828 42.903 42.059 0.027 0.000 1.129 47 L HN 0.131 nan 8.230 nan 0.000 0.463 48 E N 3.282 123.487 120.200 0.009 0.000 2.366 48 E HA 0.399 4.749 4.350 0.000 0.000 0.266 48 E C -1.025 175.573 176.600 -0.004 0.000 1.051 48 E CA -0.428 55.973 56.400 0.000 0.000 0.884 48 E CB 0.928 30.629 29.700 0.000 0.000 1.006 48 E HN 0.404 nan 8.360 nan 0.000 0.417 49 L N 2.491 123.710 121.223 -0.007 0.000 2.286 49 L HA 0.544 4.884 4.340 0.000 0.000 0.265 49 L C -0.442 176.423 176.870 -0.008 0.000 1.012 49 L CA -0.785 54.049 54.840 -0.009 0.000 0.818 49 L CB 1.817 43.869 42.059 -0.011 0.000 1.337 49 L HN 0.665 nan 8.230 nan 0.000 0.438 50 E N -0.503 119.692 120.200 -0.009 0.000 2.372 50 E HA 0.388 4.738 4.350 0.000 0.000 0.279 50 E C -1.622 174.973 176.600 -0.009 0.000 0.946 50 E CA -0.885 55.510 56.400 -0.008 0.000 0.769 50 E CB 1.932 31.627 29.700 -0.009 0.000 1.230 50 E HN 0.455 nan 8.360 nan 0.000 0.442 51 E N 0.925 121.120 120.200 -0.007 0.000 2.366 51 E HA 0.364 4.714 4.350 0.000 0.000 0.266 51 E C -0.542 176.053 176.600 -0.007 0.000 1.051 51 E CA 0.086 56.482 56.400 -0.007 0.000 0.884 51 E CB 1.777 31.474 29.700 -0.005 0.000 1.006 51 E HN 0.507 nan 8.360 nan 0.000 0.417 52 T N 0.522 115.071 114.554 -0.007 0.000 2.661 52 T HA 0.384 4.734 4.350 0.000 0.000 0.305 52 T C -1.466 173.230 174.700 -0.007 0.000 1.441 52 T CA -0.507 61.588 62.100 -0.008 0.000 0.999 52 T CB 1.729 70.591 68.868 -0.010 0.000 1.650 52 T HN 0.373 nan 8.240 nan 0.000 0.489 53 T N 1.084 115.635 114.554 -0.007 0.000 2.909 53 T HA 0.749 5.099 4.350 0.000 0.000 0.299 53 T C -0.769 173.928 174.700 -0.006 0.000 1.073 53 T CA -0.535 61.562 62.100 -0.005 0.000 0.999 53 T CB 1.420 70.285 68.868 -0.004 0.000 1.098 53 T HN 1.055 nan 8.240 nan 0.000 0.477 54 V N -0.665 119.246 119.914 -0.005 0.000 3.159 54 V HA 0.737 4.857 4.120 0.000 0.000 0.308 54 V C -1.205 174.887 176.094 -0.003 0.000 1.190 54 V CA -1.261 61.036 62.300 -0.005 0.000 1.037 54 V CB 2.138 33.958 31.823 -0.005 0.000 1.060 54 V HN 0.861 nan 8.190 nan 0.000 0.437 55 E N 1.077 121.275 120.200 -0.003 0.000 2.174 55 E HA 0.539 4.889 4.350 0.000 0.000 0.282 55 E C -0.553 176.046 176.600 -0.001 0.000 0.992 55 E CA -0.448 55.951 56.400 -0.002 0.000 0.803 55 E CB 1.820 31.519 29.700 -0.001 0.000 1.090 55 E HN 0.809 nan 8.360 nan 0.000 0.396 56 T N 3.100 117.654 114.554 -0.001 0.000 2.902 56 T HA 0.184 4.534 4.350 0.000 0.000 0.280 56 T C -1.515 173.186 174.700 0.001 0.000 0.992 56 T CA -1.442 60.658 62.100 0.000 0.000 1.015 56 T CB 0.894 69.762 68.868 0.000 0.000 1.044 56 T HN 0.383 nan 8.240 nan 0.000 0.520 57 P HA 0.111 nan 4.420 nan 0.000 0.242 57 P C 0.721 178.022 177.300 0.001 0.000 1.197 57 P CA 0.515 63.615 63.100 0.001 0.000 0.765 57 P CB 0.256 31.957 31.700 0.002 0.000 0.936 58 I N -1.242 119.328 120.570 0.001 0.000 3.445 58 I HA 0.333 4.503 4.170 0.000 0.000 0.288 58 I C 1.169 177.287 176.117 0.001 0.000 1.198 58 I CA 0.135 61.436 61.300 0.001 0.000 1.417 58 I CB -0.204 37.797 38.000 0.001 0.000 1.205 58 I HN -0.113 nan 8.210 nan 0.000 0.448 59 A N 0.369 123.190 122.820 0.000 0.000 2.490 59 A HA 0.602 4.922 4.320 0.000 0.000 0.292 59 A C -2.856 174.728 177.584 -0.000 0.000 1.047 59 A CA -0.648 51.389 52.037 0.000 0.000 0.632 59 A CB 0.037 19.037 19.000 0.000 0.000 1.323 59 A HN -0.151 nan 8.150 nan 0.000 0.448 60 P HA 0.503 nan 4.420 nan 0.000 0.272 60 P C -0.595 176.704 177.300 -0.001 0.000 1.223 60 P CA 0.381 63.480 63.100 -0.001 0.000 0.784 60 P CB 1.028 32.727 31.700 -0.001 0.000 0.923 61 A N 2.009 124.828 122.820 -0.001 0.000 2.459 61 A HA 0.558 4.878 4.320 0.000 0.000 0.296 61 A C -0.792 176.791 177.584 -0.002 0.000 1.039 61 A CA -0.720 51.316 52.037 -0.001 0.000 0.698 61 A CB 1.345 20.344 19.000 -0.001 0.000 1.261 61 A HN 0.286 nan 8.150 nan 0.000 0.405 62 R N 1.138 121.637 120.500 -0.002 0.000 2.265 62 R HA 0.520 4.860 4.340 0.000 0.000 0.314 62 R C 0.052 176.350 176.300 -0.003 0.000 1.053 62 R CA -0.018 56.081 56.100 -0.003 0.000 0.931 62 R CB 0.863 31.161 30.300 -0.002 0.000 1.024 62 R HN 1.044 nan 8.270 nan 0.000 0.457 63 V N -0.700 119.212 119.914 -0.004 0.000 3.156 63 V HA 0.673 4.793 4.120 0.000 0.000 0.310 63 V C -0.631 175.459 176.094 -0.007 0.000 1.234 63 V CA -1.143 61.154 62.300 -0.005 0.000 1.065 63 V CB 2.674 34.494 31.823 -0.006 0.000 1.088 63 V HN 0.546 nan 8.190 nan 0.000 0.451 64 K N 0.629 121.024 120.400 -0.008 0.000 2.378 64 K HA 0.821 5.141 4.320 0.000 0.000 0.252 64 K C -1.197 175.396 176.600 -0.012 0.000 0.931 64 K CA -0.643 55.638 56.287 -0.010 0.000 0.794 64 K CB 2.313 34.808 32.500 -0.009 0.000 1.181 64 K HN 1.022 nan 8.250 nan 0.000 0.425 65 V N -0.290 119.615 119.914 -0.014 0.000 3.102 65 V HA 0.540 4.660 4.120 0.000 0.000 0.312 65 V C -0.297 175.786 176.094 -0.018 0.000 1.135 65 V CA -1.385 60.904 62.300 -0.018 0.000 1.022 65 V CB 1.278 33.087 31.823 -0.023 0.000 1.056 65 V HN 0.632 nan 8.190 nan 0.000 0.436 66 L N 2.980 124.191 121.223 -0.020 0.000 2.483 66 L HA 0.424 4.765 4.340 0.000 0.000 0.276 66 L C 0.874 177.736 176.870 -0.014 0.000 1.213 66 L CA 0.595 55.426 54.840 -0.015 0.000 0.843 66 L CB 1.043 43.094 42.059 -0.014 0.000 1.107 66 L HN 1.072 nan 8.230 nan 0.000 0.487 67 S N 0.969 116.664 115.700 -0.008 0.000 2.621 67 S HA 0.914 5.384 4.470 0.000 0.000 0.302 67 S C 0.037 174.635 174.600 -0.004 0.000 1.093 67 S CA -0.118 58.078 58.200 -0.008 0.000 1.017 67 S CB 1.950 65.146 63.200 -0.007 0.000 1.077 67 S HN 1.221 nan 8.310 nan 0.000 0.517 68 G N 1.267 110.064 108.800 -0.005 0.000 2.757 68 G HA2 -0.101 3.859 3.960 0.000 0.000 0.638 68 G HA3 -0.101 3.859 3.960 0.000 0.000 0.638 68 G C -0.852 174.048 174.900 -0.001 0.000 1.344 68 G CA -0.724 44.375 45.100 -0.001 0.000 0.855 68 G HN 0.888 nan 8.290 nan 0.000 0.537 69 K N 0.394 120.796 120.400 0.004 0.000 2.180 69 K HA 0.270 4.590 4.320 0.000 0.000 0.251 69 K C 0.811 177.421 176.600 0.016 0.000 1.014 69 K CA -0.215 56.076 56.287 0.007 0.000 0.913 69 K CB 0.513 33.019 32.500 0.009 0.000 1.008 69 K HN 0.519 nan 8.250 nan 0.000 0.490 70 K N 1.801 122.213 120.400 0.019 0.000 2.436 70 K HA -0.022 4.298 4.320 0.000 0.000 0.275 70 K C 0.181 176.811 176.600 0.051 0.000 0.999 70 K CA -0.294 56.013 56.287 0.033 0.000 0.980 70 K CB 0.007 32.533 32.500 0.044 0.000 0.919 70 K HN 0.302 nan 8.250 nan 0.000 0.484 71 L N 0.074 121.338 121.223 0.069 0.000 2.473 71 L HA 0.350 4.690 4.340 0.000 0.000 0.268 71 L C -0.064 176.868 176.870 0.104 0.000 1.215 71 L CA -0.019 54.892 54.840 0.118 0.000 0.823 71 L CB 0.349 42.510 42.059 0.170 0.000 1.099 71 L HN 0.563 nan 8.230 nan 0.000 0.483 72 A N 3.823 126.732 122.820 0.148 0.000 2.318 72 A HA 0.765 5.085 4.320 0.000 0.000 0.324 72 A C -0.581 177.093 177.584 0.149 0.000 1.170 72 A CA -0.609 51.490 52.037 0.104 0.000 0.810 72 A CB 0.518 19.555 19.000 0.062 0.000 1.198 72 A HN 0.765 nan 8.150 nan 0.000 0.484 73 L N 3.237 124.497 121.223 0.061 0.000 2.305 73 L HA 0.519 4.859 4.340 0.000 0.000 0.284 73 L C -0.927 175.935 176.870 -0.014 0.000 1.013 73 L CA -0.779 54.087 54.840 0.043 0.000 0.819 73 L CB 1.700 43.747 42.059 -0.020 0.000 1.227 73 L HN 0.414 nan 8.230 nan 0.000 0.417 74 V N 2.827 122.746 119.914 0.008 0.000 2.378 74 V HA 0.612 4.732 4.120 0.000 0.000 0.288 74 V C 0.285 176.371 176.094 -0.013 0.000 1.016 74 V CA -0.527 61.751 62.300 -0.036 0.000 0.840 74 V CB 1.582 33.395 31.823 -0.017 0.000 0.994 74 V HN 0.837 nan 8.190 nan 0.000 0.431 75 A N 6.024 128.824 122.820 -0.033 0.000 2.306 75 A HA 0.836 5.156 4.320 0.000 0.000 0.314 75 A C -0.413 177.224 177.584 0.087 0.000 1.164 75 A CA -0.563 51.503 52.037 0.048 0.000 0.822 75 A CB 0.575 19.633 19.000 0.097 0.000 1.130 75 A HN 0.786 nan 8.150 nan 0.000 0.496 76 I N 3.114 123.736 120.570 0.088 0.000 2.304 76 I HA 0.164 4.335 4.170 0.000 0.000 0.291 76 I C -0.309 175.888 176.117 0.133 0.000 1.018 76 I CA -0.186 61.165 61.300 0.085 0.000 1.260 76 I CB 0.928 38.965 38.000 0.061 0.000 1.390 76 I HN 0.526 nan 8.210 nan 0.000 0.475 77 L N 6.793 128.109 121.223 0.155 0.000 2.461 77 L HA 0.228 4.568 4.340 0.000 0.000 0.272 77 L C 1.336 178.347 176.870 0.236 0.000 1.197 77 L CA -0.036 54.932 54.840 0.214 0.000 0.836 77 L CB 0.393 42.601 42.059 0.248 0.000 1.105 77 L HN 0.655 nan 8.230 nan 0.000 0.477 78 R N 1.799 122.445 120.500 0.243 0.000 2.146 78 R HA 0.090 4.430 4.340 0.000 0.000 0.206 78 R C 2.143 178.613 176.300 0.282 0.000 1.049 78 R CA 0.845 57.110 56.100 0.275 0.000 1.029 78 R CB -0.162 30.328 30.300 0.317 0.000 0.949 78 R HN 0.842 nan 8.270 nan 0.000 0.471 79 A N 1.146 124.089 122.820 0.206 0.000 2.032 79 A HA -0.136 4.184 4.320 0.000 0.000 0.221 79 A C 2.214 179.876 177.584 0.131 0.000 1.165 79 A CA 1.825 53.948 52.037 0.144 0.000 0.645 79 A CB -1.080 17.993 19.000 0.121 0.000 0.807 79 A HN 0.465 nan 8.150 nan 0.000 0.453 80 G N -0.364 108.520 108.800 0.140 0.000 2.443 80 G HA2 -0.099 3.861 3.960 0.000 0.000 0.219 80 G HA3 -0.099 3.861 3.960 0.000 0.000 0.219 80 G C 1.459 176.435 174.900 0.127 0.000 1.131 80 G CA 0.842 46.012 45.100 0.116 0.000 0.775 80 G HN 0.468 nan 8.290 nan 0.000 0.547 81 L N 0.002 121.334 121.223 0.183 0.000 2.043 81 L HA -0.051 4.289 4.340 0.000 0.000 0.212 81 L C 2.079 179.041 176.870 0.153 0.000 1.075 81 L CA 0.217 55.179 54.840 0.204 0.000 0.752 81 L CB -0.719 41.511 42.059 0.286 0.000 0.891 81 L HN 0.156 nan 8.230 nan 0.000 0.432 85 E N 1.391 121.613 120.200 0.036 0.000 2.077 85 E HA -0.107 4.243 4.350 0.000 0.000 0.193 85 E C 2.112 178.716 176.600 0.006 0.000 0.989 85 E CA 1.752 58.170 56.400 0.030 0.000 0.800 85 E CB -0.422 29.309 29.700 0.053 0.000 0.746 85 E HN 0.651 nan 8.360 nan 0.000 0.452 86 G N 1.187 109.986 108.800 -0.001 0.000 2.404 86 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 86 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 86 G C 1.757 176.639 174.900 -0.030 0.000 1.174 86 G CA 0.571 45.661 45.100 -0.017 0.000 0.780 86 G HN 0.211 nan 8.290 nan 0.000 0.537 87 I N 0.492 121.037 120.570 -0.040 0.000 2.361 87 I HA -0.091 4.079 4.170 0.000 0.000 0.251 87 I C 2.539 178.616 176.117 -0.067 0.000 1.133 87 I CA 0.485 61.744 61.300 -0.069 0.000 1.413 87 I CB -0.145 37.794 38.000 -0.102 0.000 1.073 87 I HN 0.117 nan 8.210 nan 0.000 0.424 88 L N 0.585 121.780 121.223 -0.048 0.000 2.265 88 L HA -0.185 4.155 4.340 0.000 0.000 0.215 88 L C 2.305 179.149 176.870 -0.042 0.000 1.117 88 L CA 1.204 56.017 54.840 -0.045 0.000 0.782 88 L CB -0.417 41.624 42.059 -0.030 0.000 0.914 88 L HN 0.221 nan 8.230 nan 0.000 0.441 89 K N -0.251 120.128 120.400 -0.035 0.000 2.365 89 K HA -0.073 4.247 4.320 0.000 0.000 0.199 89 K C 1.850 178.433 176.600 -0.028 0.000 1.045 89 K CA 0.809 57.078 56.287 -0.029 0.000 0.962 89 K CB 0.136 32.622 32.500 -0.023 0.000 0.759 89 K HN 0.338 nan 8.250 nan 0.000 0.469 90 L N 0.098 121.299 121.223 -0.036 0.000 2.286 90 L HA 0.024 4.364 4.340 0.000 0.000 0.203 90 L C 0.758 177.610 176.870 -0.031 0.000 1.068 90 L CA 0.212 55.033 54.840 -0.032 0.000 0.811 90 L CB 0.639 42.672 42.059 -0.043 0.000 0.989 90 L HN -0.072 nan 8.230 nan 0.000 0.467 91 V N -3.449 116.439 119.914 -0.044 0.000 2.320 91 V HA 0.318 4.438 4.120 0.000 0.000 0.257 91 V C -1.902 174.178 176.094 -0.024 0.000 0.996 91 V CA -1.254 61.031 62.300 -0.025 0.000 0.928 91 V CB 0.309 32.096 31.823 -0.061 0.000 1.169 91 V HN -0.024 nan 8.190 nan 0.000 0.475 92 P HA -0.101 nan 4.420 nan 0.000 0.225 92 P C 0.761 177.953 177.300 -0.179 0.000 1.148 92 P CA 1.328 64.354 63.100 -0.122 0.000 0.779 92 P CB 0.146 31.741 31.700 -0.174 0.000 0.780 93 H N -0.545 118.516 119.070 -0.015 0.000 2.539 93 H HA 0.388 4.944 4.556 0.000 0.000 0.269 93 H C 1.002 176.324 175.328 -0.009 0.000 0.980 93 H CA -0.099 55.944 56.048 -0.009 0.000 1.152 93 H CB -0.187 29.570 29.762 -0.007 0.000 1.407 93 H HN 0.130 nan 8.280 nan 0.000 0.564 94 A N 1.415 124.275 122.820 0.067 0.000 2.498 94 A HA 0.193 4.513 4.320 0.000 0.000 0.239 94 A C 0.267 177.868 177.584 0.029 0.000 1.068 94 A CA -0.390 51.669 52.037 0.036 0.000 0.766 94 A CB 0.321 19.315 19.000 -0.011 0.000 1.003 94 A HN 0.203 nan 8.150 nan 0.000 0.497 95 R N 0.747 121.266 120.500 0.032 0.000 2.459 95 R HA 0.502 4.842 4.340 0.000 0.000 0.281 95 R C -0.659 175.640 176.300 -0.002 0.000 1.050 95 R CA -0.700 55.413 56.100 0.023 0.000 1.055 95 R CB 0.706 31.023 30.300 0.028 0.000 1.045 95 R HN 0.398 nan 8.270 nan 0.000 0.495 96 V N 1.215 121.117 119.914 -0.020 0.000 2.495 96 V HA 0.685 4.805 4.120 0.000 0.000 0.298 96 V C 0.629 176.633 176.094 -0.150 0.000 1.031 96 V CA -0.833 61.410 62.300 -0.096 0.000 0.871 96 V CB 1.970 33.728 31.823 -0.108 0.000 0.988 96 V HN 0.871 nan 8.190 nan 0.000 0.432 97 G N 1.982 110.647 108.800 -0.223 0.000 2.473 97 G HA2 0.747 4.707 3.960 0.000 0.000 0.321 97 G HA3 0.747 4.707 3.960 0.000 0.000 0.321 97 G C -1.558 173.135 174.900 -0.345 0.000 1.200 97 G CA -0.553 44.445 45.100 -0.169 0.000 0.963 97 G HN 0.768 nan 8.290 nan 0.000 0.483 98 H N -0.565 118.581 119.070 0.127 0.000 2.667 98 H HA 0.504 5.060 4.556 0.000 0.000 0.353 98 H C -0.581 174.840 175.328 0.156 0.000 1.072 98 H CA -0.484 55.660 56.048 0.159 0.000 1.214 98 H CB 2.316 32.209 29.762 0.218 0.000 1.600 98 H HN 0.298 nan 8.280 nan 0.000 0.527 99 I N 2.382 123.060 120.570 0.180 0.000 2.410 99 I HA 0.332 4.502 4.170 0.000 0.000 0.286 99 I C 0.367 176.459 176.117 -0.042 0.000 1.009 99 I CA -0.679 60.650 61.300 0.048 0.000 1.111 99 I CB 1.846 39.837 38.000 -0.015 0.000 1.262 99 I HN 0.758 nan 8.210 nan 0.000 0.443 100 G N 7.992 116.645 108.800 -0.246 0.000 2.356 100 G HA2 0.652 4.612 3.960 0.000 0.000 0.300 100 G HA3 0.652 4.612 3.960 0.000 0.000 0.300 100 G C -0.694 173.676 174.900 -0.882 0.000 1.107 100 G CA -0.174 44.375 45.100 -0.919 0.000 0.960 100 G HN 0.464 nan 8.290 nan 0.000 0.418 101 L N 2.482 123.562 121.223 -0.239 0.000 2.482 101 L HA 0.501 4.841 4.340 0.000 0.000 0.263 101 L C -1.108 175.922 176.870 0.267 0.000 0.957 101 L CA -1.310 53.529 54.840 -0.002 0.000 0.836 101 L CB 2.337 44.369 42.059 -0.044 0.000 1.324 101 L HN 0.696 nan 8.230 nan 0.000 0.406 102 Y N -0.161 120.284 120.300 0.241 0.000 2.477 102 Y HA 0.667 5.217 4.550 0.000 0.000 0.347 102 Y C -0.590 175.372 175.900 0.103 0.000 0.981 102 Y CA -1.362 56.840 58.100 0.171 0.000 1.033 102 Y CB 1.301 39.860 38.460 0.165 0.000 1.245 102 Y HN 0.540 nan 8.280 nan 0.000 0.455 103 R N 3.287 123.923 120.500 0.227 0.000 2.267 103 R HA 0.080 4.420 4.340 0.000 0.000 0.319 103 R C -0.447 175.968 176.300 0.192 0.000 1.067 103 R CA -0.368 55.804 56.100 0.121 0.000 0.936 103 R CB 0.355 30.690 30.300 0.060 0.000 1.006 103 R HN 0.941 nan 8.270 nan 0.000 0.452 104 D N 6.625 127.104 120.400 0.132 0.000 2.487 104 D HA -0.026 4.614 4.640 0.000 0.000 0.243 104 D C -1.357 175.015 176.300 0.121 0.000 1.154 104 D CA -1.385 52.711 54.000 0.159 0.000 0.876 104 D CB 1.445 42.302 40.800 0.095 0.000 1.161 104 D HN 0.408 nan 8.370 nan 0.000 0.478 105 P HA -0.155 nan 4.420 nan 0.000 0.218 105 P C 0.960 178.318 177.300 0.097 0.000 1.148 105 P CA 0.888 64.050 63.100 0.103 0.000 0.822 105 P CB 0.655 32.404 31.700 0.081 0.000 0.784 106 E N 0.409 120.660 120.200 0.084 0.000 2.011 106 E HA -0.069 4.281 4.350 0.000 0.000 0.191 106 E C 2.333 178.974 176.600 0.068 0.000 0.980 106 E CA 1.685 58.131 56.400 0.076 0.000 0.814 106 E CB -0.701 29.036 29.700 0.062 0.000 0.775 106 E HN 0.284 nan 8.360 nan 0.000 0.454 107 S N 0.287 116.021 115.700 0.057 0.000 2.453 107 S HA -0.078 4.392 4.470 0.000 0.000 0.231 107 S C 1.203 175.827 174.600 0.040 0.000 1.005 107 S CA 0.509 58.735 58.200 0.043 0.000 0.949 107 S CB 0.144 63.364 63.200 0.033 0.000 0.774 107 S HN 0.258 nan 8.310 nan 0.000 0.510 108 L N 0.754 122.006 121.223 0.048 0.000 4.351 108 L HA -0.119 4.221 4.340 0.000 0.000 0.410 108 L C -0.791 176.091 176.870 0.020 0.000 1.150 108 L CA 0.442 55.304 54.840 0.037 0.000 0.961 108 L CB -2.375 39.705 42.059 0.034 0.000 2.130 108 L HN 0.435 nan 8.230 nan 0.000 0.787 109 N N 0.902 119.613 118.700 0.017 0.000 2.430 109 N HA 0.600 5.340 4.740 0.000 0.000 0.298 109 N C -2.426 173.070 175.510 -0.023 0.000 1.130 109 N CA -1.283 51.766 53.050 -0.001 0.000 0.894 109 N CB 1.271 39.757 38.487 -0.003 0.000 1.209 109 N HN 0.026 nan 8.380 nan 0.000 0.503 110 P HA 0.131 nan 4.420 nan 0.000 0.275 110 P C -0.697 176.511 177.300 -0.153 0.000 1.227 110 P CA -0.182 62.867 63.100 -0.084 0.000 0.781 110 P CB 0.988 32.657 31.700 -0.053 0.000 0.906 111 V N 3.760 123.484 119.914 -0.316 0.000 2.409 111 V HA 0.271 4.391 4.120 0.000 0.000 0.291 111 V C 0.445 176.365 176.094 -0.289 0.000 1.020 111 V CA -0.551 61.509 62.300 -0.400 0.000 0.848 111 V CB 1.237 32.548 31.823 -0.854 0.000 0.990 111 V HN 0.568 nan 8.190 nan 0.000 0.430 112 Q N 3.203 122.928 119.800 -0.125 0.000 2.261 112 Q HA 0.369 4.709 4.340 0.000 0.000 0.252 112 Q C -0.344 175.699 176.000 0.070 0.000 0.915 112 Q CA -0.328 55.431 55.803 -0.074 0.000 0.915 112 Q CB 1.004 29.699 28.738 -0.071 0.000 1.204 112 Q HN 0.909 nan 8.270 nan 0.000 0.421 113 Y N 1.698 122.037 120.300 0.064 0.000 2.729 113 Y HA 0.413 4.963 4.550 0.000 0.000 0.266 113 Y C -1.367 174.665 175.900 0.220 0.000 1.064 113 Y CA -0.807 57.371 58.100 0.130 0.000 1.251 113 Y CB 0.540 39.107 38.460 0.178 0.000 1.379 113 Y HN 0.563 nan 8.280 nan 0.000 0.569 114 Y N 0.895 121.062 120.300 -0.221 0.000 2.554 114 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 114 Y C -2.429 173.383 175.900 -0.148 0.000 1.247 114 Y CA -2.016 56.010 58.100 -0.123 0.000 1.255 114 Y CB 1.132 39.569 38.460 -0.038 0.000 1.346 114 Y HN 0.172 nan 8.280 nan 0.000 0.481 115 I N 5.872 126.003 120.570 -0.732 0.000 2.743 115 I HA 0.555 4.725 4.170 0.000 0.000 0.292 115 I C -2.179 173.581 176.117 -0.596 0.000 1.343 115 I CA -0.588 60.448 61.300 -0.440 0.000 1.038 115 I CB 1.666 39.530 38.000 -0.227 0.000 1.311 115 I HN 0.575 nan 8.210 nan 0.000 0.426 116 K N 7.862 128.118 120.400 -0.240 0.000 2.565 116 K HA 0.585 4.905 4.320 0.000 0.000 0.251 116 K C -2.110 174.494 176.600 0.007 0.000 0.956 116 K CA -0.388 55.838 56.287 -0.102 0.000 0.809 116 K CB 1.914 34.461 32.500 0.079 0.000 1.267 116 K HN 0.637 nan 8.250 nan 0.000 0.438 117 L N 3.464 124.678 121.223 -0.016 0.000 2.333 117 L HA 0.614 4.954 4.340 0.000 0.000 0.263 117 L C -2.063 174.809 176.870 0.002 0.000 1.014 117 L CA -2.285 52.550 54.840 -0.009 0.000 0.820 117 L CB 1.822 43.865 42.059 -0.026 0.000 1.352 117 L HN 0.387 nan 8.230 nan 0.000 0.421 118 P HA 0.185 nan 4.420 nan 0.000 0.272 118 P C -2.509 174.794 177.300 0.005 0.000 1.230 118 P CA -0.778 62.329 63.100 0.012 0.000 0.788 118 P CB -0.113 31.595 31.700 0.013 0.000 0.949 119 P HA 0.067 nan 4.420 nan 0.000 0.276 119 P C -0.551 176.750 177.300 0.002 0.000 1.261 119 P CA 0.020 63.122 63.100 0.003 0.000 0.800 119 P CB 0.373 32.077 31.700 0.006 0.000 1.066 120 D N -0.791 119.608 120.400 -0.002 0.000 2.772 120 D HA -0.194 4.446 4.640 0.000 0.000 0.233 120 D C 1.031 177.328 176.300 -0.004 0.000 1.143 120 D CA 0.315 54.313 54.000 -0.003 0.000 0.700 120 D CB -1.666 39.135 40.800 0.001 0.000 1.076 120 D HN 0.296 nan 8.370 nan 0.000 0.430 121 I N 0.520 121.085 120.570 -0.008 0.000 2.248 121 I HA -0.246 3.924 4.170 0.000 0.000 0.248 121 I C 2.365 178.471 176.117 -0.017 0.000 1.107 121 I CA 2.298 63.591 61.300 -0.012 0.000 1.373 121 I CB -0.112 37.876 38.000 -0.019 0.000 1.055 121 I HN 0.242 nan 8.210 nan 0.000 0.418 122 A N -0.555 122.254 122.820 -0.018 0.000 2.121 122 A HA -0.135 4.185 4.320 0.000 0.000 0.218 122 A C 1.944 179.517 177.584 -0.018 0.000 1.154 122 A CA 1.480 53.504 52.037 -0.022 0.000 0.679 122 A CB -0.666 18.323 19.000 -0.019 0.000 0.795 122 A HN 0.652 nan 8.150 nan 0.000 0.458 123 E N -0.688 119.505 120.200 -0.012 0.000 2.476 123 E HA 0.122 4.472 4.350 0.000 0.000 0.196 123 E C -0.160 176.439 176.600 -0.002 0.000 1.029 123 E CA -0.156 56.240 56.400 -0.007 0.000 0.896 123 E CB 0.372 30.070 29.700 -0.004 0.000 1.012 123 E HN 0.487 nan 8.360 nan 0.000 0.475 124 R N 0.719 121.218 120.500 -0.001 0.000 2.807 124 R HA 0.409 4.749 4.340 0.000 0.000 0.276 124 R C -0.357 175.947 176.300 0.006 0.000 0.979 124 R CA -1.072 55.037 56.100 0.015 0.000 0.928 124 R CB 1.600 31.917 30.300 0.028 0.000 1.191 124 R HN -0.155 nan 8.270 nan 0.000 0.471 125 R N 1.170 121.692 120.500 0.036 0.000 2.401 125 R HA 0.279 4.619 4.340 0.000 0.000 0.299 125 R C -0.490 175.807 176.300 -0.005 0.000 1.064 125 R CA -0.081 56.015 56.100 -0.007 0.000 1.000 125 R CB 1.070 31.432 30.300 0.103 0.000 0.973 125 R HN 0.700 nan 8.270 nan 0.000 0.438 126 A N 3.996 126.683 122.820 -0.221 0.000 2.324 126 A HA 0.766 5.086 4.320 0.000 0.000 0.330 126 A C -1.057 176.251 177.584 -0.460 0.000 1.165 126 A CA -0.530 51.410 52.037 -0.161 0.000 0.813 126 A CB 0.709 19.644 19.000 -0.109 0.000 1.197 126 A HN 0.534 nan 8.150 nan 0.000 0.484 127 F N 1.491 121.425 119.950 -0.028 0.000 2.536 127 F HA 0.484 5.011 4.527 0.000 0.000 0.322 127 F C -0.438 175.345 175.800 -0.028 0.000 1.144 127 F CA -0.704 57.282 58.000 -0.024 0.000 0.924 127 F CB 2.003 40.992 39.000 -0.018 0.000 1.181 127 F HN 0.417 nan 8.300 nan 0.000 0.438 128 L N 5.100 126.381 121.223 0.096 0.000 2.282 128 L HA 0.675 5.015 4.340 0.000 0.000 0.288 128 L C -1.233 175.678 176.870 0.069 0.000 1.033 128 L CA -0.486 54.383 54.840 0.049 0.000 0.807 128 L CB 0.875 42.931 42.059 -0.005 0.000 1.209 128 L HN 0.525 nan 8.230 nan 0.000 0.423 129 L N 4.830 126.090 121.223 0.061 0.000 2.341 129 L HA 0.640 4.980 4.340 0.000 0.000 0.278 129 L C -1.144 175.760 176.870 0.057 0.000 1.005 129 L CA -0.552 54.324 54.840 0.061 0.000 0.818 129 L CB 1.864 43.958 42.059 0.058 0.000 1.259 129 L HN 0.538 nan 8.230 nan 0.000 0.418 130 D N 3.158 123.591 120.400 0.056 0.000 2.484 130 D HA 0.295 4.935 4.640 0.000 0.000 0.206 130 D C -2.569 173.764 176.300 0.056 0.000 1.322 130 D CA -0.724 53.312 54.000 0.060 0.000 0.913 130 D CB 2.053 42.884 40.800 0.052 0.000 1.559 130 D HN 0.077 nan 8.370 nan 0.000 0.565 134 A N 2.231 125.047 122.820 -0.006 0.000 2.250 134 A HA 0.276 4.596 4.320 0.000 0.000 0.222 134 A C 1.595 179.175 177.584 -0.008 0.000 1.768 134 A CA 1.220 53.247 52.037 -0.018 0.000 0.660 134 A CB -0.581 18.381 19.000 -0.064 0.000 1.318 134 A HN 0.893 nan 8.150 nan 0.000 0.527 135 T N -3.968 110.578 114.554 -0.013 0.000 3.043 135 T HA 0.372 4.722 4.350 0.000 0.000 0.263 135 T C 1.446 176.149 174.700 0.005 0.000 1.094 135 T CA 1.414 63.513 62.100 -0.002 0.000 1.127 135 T CB 0.083 68.949 68.868 -0.004 0.000 0.905 135 T HN 2.037 nan 8.240 nan 0.000 0.490 136 G N 0.161 108.965 108.800 0.006 0.000 2.175 136 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 136 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 136 G C 1.115 176.029 174.900 0.022 0.000 0.982 136 G CA 0.115 45.225 45.100 0.018 0.000 0.641 136 G HN 0.909 nan 8.290 nan 0.000 0.527 137 G N 1.090 109.898 108.800 0.013 0.000 2.421 137 G HA2 0.031 3.991 3.960 0.000 0.000 0.216 137 G HA3 0.031 3.991 3.960 0.000 0.000 0.216 137 G C 2.163 177.070 174.900 0.012 0.000 1.171 137 G CA 2.433 47.540 45.100 0.013 0.000 0.775 137 G HN 1.595 nan 8.290 nan 0.000 0.543 138 S N 1.246 116.950 115.700 0.006 0.000 2.357 138 S HA 0.200 4.670 4.470 0.000 0.000 0.221 138 S C 2.640 177.242 174.600 0.004 0.000 1.031 138 S CA 1.419 59.620 58.200 0.002 0.000 0.982 138 S CB -0.560 62.646 63.200 0.010 0.000 0.853 138 S HN 0.577 nan 8.310 nan 0.000 0.458 139 A N 1.527 124.354 122.820 0.011 0.000 1.933 139 A HA -0.019 4.301 4.320 0.000 0.000 0.218 139 A C 2.431 180.015 177.584 -0.001 0.000 1.175 139 A CA 1.887 53.926 52.037 0.003 0.000 0.628 139 A CB -1.324 17.683 19.000 0.012 0.000 0.814 139 A HN 0.575 nan 8.150 nan 0.000 0.444 140 S N -0.734 114.994 115.700 0.047 0.000 2.368 140 S HA -0.141 4.329 4.470 0.000 0.000 0.225 140 S C 1.940 176.598 174.600 0.096 0.000 1.030 140 S CA 1.488 59.767 58.200 0.132 0.000 0.999 140 S CB -0.456 62.841 63.200 0.160 0.000 0.844 140 S HN 0.531 nan 8.310 nan 0.000 0.459 141 L N 1.993 123.243 121.223 0.046 0.000 2.042 141 L HA 0.061 4.401 4.340 0.000 0.000 0.210 141 L C 2.444 179.298 176.870 -0.027 0.000 1.076 141 L CA 2.237 57.088 54.840 0.019 0.000 0.749 141 L CB -1.287 40.768 42.059 -0.007 0.000 0.893 141 L HN 0.314 nan 8.230 nan 0.000 0.432 142 A N -0.461 122.331 122.820 -0.047 0.000 1.877 142 A HA -0.185 4.135 4.320 0.000 0.000 0.216 142 A C 2.284 179.793 177.584 -0.125 0.000 1.186 142 A CA 2.056 54.051 52.037 -0.070 0.000 0.620 142 A CB -0.997 17.972 19.000 -0.051 0.000 0.822 142 A HN 0.514 nan 8.150 nan 0.000 0.443 143 L N -0.306 120.794 121.223 -0.206 0.000 2.131 143 L HA -0.182 4.158 4.340 0.000 0.000 0.210 143 L C 2.836 179.444 176.870 -0.437 0.000 1.092 143 L CA 1.428 56.022 54.840 -0.410 0.000 0.759 143 L CB -0.326 41.297 42.059 -0.726 0.000 0.903 143 L HN 0.342 nan 8.230 nan 0.000 0.435 144 S N -0.088 115.455 115.700 -0.261 0.000 2.355 144 S HA -0.098 4.372 4.470 0.000 0.000 0.222 144 S C 1.953 176.526 174.600 -0.045 0.000 1.031 144 S CA 1.028 59.211 58.200 -0.028 0.000 0.993 144 S CB -0.281 62.982 63.200 0.106 0.000 0.859 144 S HN 0.281 nan 8.310 nan 0.000 0.453 145 L N 1.111 122.299 121.223 -0.059 0.000 2.042 145 L HA -0.148 4.192 4.340 0.000 0.000 0.210 145 L C 2.289 179.120 176.870 -0.064 0.000 1.076 145 L CA 1.153 55.959 54.840 -0.057 0.000 0.749 145 L CB -0.621 41.400 42.059 -0.064 0.000 0.893 145 L HN 0.286 nan 8.230 nan 0.000 0.432 146 L N -0.407 120.765 121.223 -0.084 0.000 2.056 146 L HA -0.209 4.131 4.340 0.000 0.000 0.207 146 L C 2.738 179.567 176.870 -0.069 0.000 1.078 146 L CA 1.224 56.016 54.840 -0.079 0.000 0.749 146 L CB -0.426 41.575 42.059 -0.097 0.000 0.901 146 L HN 0.244 nan 8.230 nan 0.000 0.433 147 K N 0.844 121.197 120.400 -0.078 0.000 2.009 147 K HA -0.244 4.076 4.320 0.000 0.000 0.210 147 K C 1.948 178.534 176.600 -0.023 0.000 1.049 147 K CA 2.008 58.269 56.287 -0.044 0.000 0.929 147 K CB -0.095 32.394 32.500 -0.017 0.000 0.714 147 K HN 0.463 nan 8.250 nan 0.000 0.440 148 E N 0.066 120.255 120.200 -0.018 0.000 2.333 148 E HA -0.208 4.142 4.350 0.000 0.000 0.198 148 E C 1.332 177.919 176.600 -0.021 0.000 1.007 148 E CA 0.956 57.348 56.400 -0.014 0.000 0.845 148 E CB -0.064 29.629 29.700 -0.011 0.000 0.766 148 E HN 0.278 nan 8.360 nan 0.000 0.507 149 R N -0.322 120.161 120.500 -0.029 0.000 2.359 149 R HA 0.173 4.513 4.340 0.000 0.000 0.231 149 R C 0.839 177.123 176.300 -0.027 0.000 0.913 149 R CA 0.423 56.505 56.100 -0.029 0.000 1.075 149 R CB 0.890 31.168 30.300 -0.036 0.000 1.087 149 R HN 0.387 nan 8.270 nan 0.000 0.515 150 G N 0.205 108.989 108.800 -0.026 0.000 2.179 150 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 150 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 150 G C 0.274 175.156 174.900 -0.031 0.000 0.990 150 G CA -0.145 44.940 45.100 -0.024 0.000 0.646 150 G HN 0.463 nan 8.290 nan 0.000 0.517 151 A N 0.251 123.047 122.820 -0.040 0.000 2.425 151 A HA 0.771 5.091 4.320 0.000 0.000 0.242 151 A C 0.799 178.350 177.584 -0.054 0.000 1.077 151 A CA 1.546 53.553 52.037 -0.051 0.000 0.781 151 A CB 0.367 19.329 19.000 -0.063 0.000 1.020 151 A HN 2.013 nan 8.150 nan 0.000 0.494 152 T N -2.509 112.007 114.554 -0.064 0.000 2.853 152 T HA 0.587 4.937 4.350 0.000 0.000 0.311 152 T C 0.425 175.073 174.700 -0.088 0.000 1.307 152 T CA 0.225 62.288 62.100 -0.062 0.000 1.019 152 T CB 1.034 69.875 68.868 -0.045 0.000 1.264 152 T HN 2.456 nan 8.240 nan 0.000 0.497 153 G N 0.479 109.227 108.800 -0.086 0.000 2.249 153 G HA2 -0.180 3.780 3.960 0.000 0.000 0.273 153 G HA3 -0.180 3.780 3.960 0.000 0.000 0.273 153 G C 0.093 174.888 174.900 -0.175 0.000 1.036 153 G CA -0.009 45.024 45.100 -0.112 0.000 0.824 153 G HN 1.291 nan 8.290 nan 0.000 0.504 154 V N 0.147 119.966 119.914 -0.160 0.000 2.585 154 V HA 0.250 4.370 4.120 0.000 0.000 0.296 154 V C 0.874 176.849 176.094 -0.197 0.000 1.035 154 V CA 0.417 62.597 62.300 -0.200 0.000 1.084 154 V CB 1.245 32.979 31.823 -0.148 0.000 0.953 154 V HN 0.350 nan 8.190 nan 0.000 0.483 155 K N 4.460 124.694 120.400 -0.277 0.000 2.339 155 K HA 0.491 4.811 4.320 0.000 0.000 0.264 155 K C -0.548 176.020 176.600 -0.053 0.000 0.986 155 K CA -0.688 55.498 56.287 -0.168 0.000 0.866 155 K CB 1.849 34.222 32.500 -0.212 0.000 1.103 155 K HN 0.468 nan 8.250 nan 0.000 0.441 159 I N 0.018 120.607 120.570 0.032 0.000 2.400 159 I HA 0.116 4.286 4.170 0.000 0.000 0.248 159 I C 0.077 176.210 176.117 0.028 0.000 1.109 159 I CA 1.132 62.445 61.300 0.022 0.000 1.425 159 I CB 0.033 38.038 38.000 0.008 0.000 1.094 159 I HN 0.449 nan 8.210 nan 0.000 0.425 160 L N 0.350 121.594 121.223 0.036 0.000 2.401 160 L HA 0.734 5.074 4.340 0.000 0.000 0.266 160 L C -0.849 176.043 176.870 0.036 0.000 0.991 160 L CA -0.645 54.218 54.840 0.038 0.000 0.818 160 L CB 2.171 44.259 42.059 0.048 0.000 1.321 160 L HN -0.039 nan 8.230 nan 0.000 0.413 161 A N 1.838 124.677 122.820 0.032 0.000 2.475 161 A HA 0.913 5.233 4.320 0.000 0.000 0.301 161 A C -0.961 176.639 177.584 0.027 0.000 1.059 161 A CA -0.468 51.586 52.037 0.028 0.000 0.710 161 A CB 1.878 20.894 19.000 0.027 0.000 1.288 161 A HN 0.739 nan 8.150 nan 0.000 0.408 162 A N 2.545 125.380 122.820 0.024 0.000 2.312 162 A HA 0.745 5.065 4.320 0.000 0.000 0.326 162 A C -1.899 175.696 177.584 0.019 0.000 1.172 162 A CA -1.785 50.265 52.037 0.023 0.000 0.821 162 A CB 0.446 19.459 19.000 0.022 0.000 1.166 162 A HN 0.478 nan 8.150 nan 0.000 0.493 163 P HA -0.239 nan 4.420 nan 0.000 0.216 163 P C 1.328 178.636 177.300 0.013 0.000 1.154 163 P CA 1.806 64.915 63.100 0.015 0.000 0.865 163 P CB 0.290 31.999 31.700 0.014 0.000 0.789 164 E N -0.751 119.457 120.200 0.013 0.000 2.085 164 E HA -0.166 4.184 4.350 0.000 0.000 0.194 164 E C 2.163 178.770 176.600 0.011 0.000 0.994 164 E CA 1.509 57.915 56.400 0.011 0.000 0.801 164 E CB -0.870 28.836 29.700 0.010 0.000 0.743 164 E HN 0.178 nan 8.360 nan 0.000 0.453 165 G N 1.032 109.840 108.800 0.013 0.000 2.402 165 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 165 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 165 G C 1.593 176.504 174.900 0.019 0.000 1.162 165 G CA 0.578 45.687 45.100 0.015 0.000 0.777 165 G HN 0.187 nan 8.290 nan 0.000 0.539 166 L N 0.158 121.392 121.223 0.018 0.000 2.046 166 L HA -0.079 4.261 4.340 0.000 0.000 0.208 166 L C 2.882 179.762 176.870 0.017 0.000 1.077 166 L CA 1.358 56.210 54.840 0.019 0.000 0.747 166 L CB -0.452 41.618 42.059 0.018 0.000 0.896 166 L HN 0.294 nan 8.230 nan 0.000 0.432 167 E N -0.293 119.915 120.200 0.012 0.000 2.110 167 E HA -0.251 4.099 4.350 0.000 0.000 0.193 167 E C 2.204 178.808 176.600 0.006 0.000 0.988 167 E CA 0.817 57.221 56.400 0.008 0.000 0.804 167 E CB -0.058 29.645 29.700 0.005 0.000 0.745 167 E HN 0.211 nan 8.360 nan 0.000 0.458 168 R N 1.126 121.632 120.500 0.009 0.000 2.081 168 R HA -0.120 4.220 4.340 0.000 0.000 0.235 168 R C 1.966 178.276 176.300 0.017 0.000 1.131 168 R CA 1.260 57.365 56.100 0.009 0.000 0.960 168 R CB -0.307 30.001 30.300 0.014 0.000 0.856 168 R HN 0.115 nan 8.270 nan 0.000 0.436 169 I N 0.578 121.169 120.570 0.035 0.000 2.286 169 I HA -0.056 4.114 4.170 0.000 0.000 0.245 169 I C 2.244 178.387 176.117 0.043 0.000 1.104 169 I CA 1.401 62.741 61.300 0.066 0.000 1.397 169 I CB -1.640 36.400 38.000 0.067 0.000 1.072 169 I HN 0.259 nan 8.210 nan 0.000 0.417 170 A N 0.974 123.807 122.820 0.022 0.000 1.940 170 A HA -0.253 4.067 4.320 0.000 0.000 0.219 170 A C 2.478 180.055 177.584 -0.013 0.000 1.176 170 A CA 1.974 54.017 52.037 0.009 0.000 0.631 170 A CB -0.539 18.465 19.000 0.006 0.000 0.814 170 A HN 0.428 nan 8.150 nan 0.000 0.446 171 K N -0.559 119.827 120.400 -0.023 0.000 1.984 171 K HA -0.177 4.143 4.320 0.000 0.000 0.209 171 K C 1.300 177.842 176.600 -0.097 0.000 1.046 171 K CA 1.717 57.976 56.287 -0.047 0.000 0.934 171 K CB -0.248 32.229 32.500 -0.038 0.000 0.717 171 K HN 0.344 nan 8.250 nan 0.000 0.438 172 D N -0.295 120.022 120.400 -0.138 0.000 2.149 172 D HA -0.079 4.561 4.640 0.000 0.000 0.201 172 D C 0.297 176.210 176.300 -0.645 0.000 0.972 172 D CA 1.134 54.922 54.000 -0.353 0.000 0.835 172 D CB 0.086 40.690 40.800 -0.327 0.000 0.966 172 D HN 0.359 nan 8.370 nan 0.000 0.476 173 H N -0.519 118.543 119.070 -0.013 0.000 2.439 173 H HA 0.147 4.703 4.556 0.000 0.000 0.228 173 H C -1.720 173.599 175.328 -0.016 0.000 1.423 173 H CA -1.090 54.948 56.048 -0.017 0.000 1.386 173 H CB 1.575 31.326 29.762 -0.019 0.000 1.641 173 H HN 0.045 nan 8.280 nan 0.000 0.508 174 P HA -0.168 nan 4.420 nan 0.000 0.218 174 P C 0.799 178.115 177.300 0.027 0.000 1.146 174 P CA 1.098 64.212 63.100 0.023 0.000 0.813 174 P CB 0.593 32.293 31.700 0.000 0.000 0.778 175 D N -0.579 119.842 120.400 0.036 0.000 2.347 175 D HA -0.016 4.624 4.640 0.000 0.000 0.215 175 D C 0.550 176.853 176.300 0.005 0.000 0.976 175 D CA 0.708 54.717 54.000 0.016 0.000 0.884 175 D CB -0.432 40.376 40.800 0.014 0.000 0.915 175 D HN 0.199 nan 8.370 nan 0.000 0.526 176 T N 1.045 115.612 114.554 0.022 0.000 2.930 176 T HA 0.074 4.424 4.350 0.000 0.000 0.306 176 T C 0.343 175.038 174.700 -0.008 0.000 1.045 176 T CA -0.022 62.075 62.100 -0.005 0.000 1.134 176 T CB 1.739 70.615 68.868 0.013 0.000 0.961 176 T HN 0.014 nan 8.240 nan 0.000 0.545 177 E N 1.919 122.102 120.200 -0.027 0.000 2.166 177 E HA 0.465 4.815 4.350 0.000 0.000 0.275 177 E C -1.394 175.202 176.600 -0.005 0.000 0.941 177 E CA -0.711 55.680 56.400 -0.015 0.000 0.784 177 E CB 0.993 30.678 29.700 -0.026 0.000 1.115 177 E HN 0.302 nan 8.360 nan 0.000 0.399 178 V N 5.102 125.023 119.914 0.011 0.000 2.384 178 V HA 0.264 4.384 4.120 0.000 0.000 0.287 178 V C -0.292 175.821 176.094 0.032 0.000 1.020 178 V CA -0.768 61.545 62.300 0.021 0.000 0.850 178 V CB 1.498 33.335 31.823 0.023 0.000 0.987 178 V HN 0.499 nan 8.190 nan 0.000 0.436 179 V N 6.292 126.233 119.914 0.044 0.000 2.394 179 V HA 0.722 4.842 4.120 0.000 0.000 0.282 179 V C -0.063 176.060 176.094 0.049 0.000 1.031 179 V CA -0.430 61.903 62.300 0.054 0.000 0.881 179 V CB 1.594 33.464 31.823 0.078 0.000 0.982 179 V HN 0.765 nan 8.190 nan 0.000 0.451 180 V N 1.780 121.720 119.914 0.044 0.000 3.114 180 V HA 0.925 5.045 4.120 0.000 0.000 0.308 180 V C 0.412 176.529 176.094 0.038 0.000 1.168 180 V CA -0.042 62.281 62.300 0.039 0.000 1.015 180 V CB 1.811 33.655 31.823 0.034 0.000 1.050 180 V HN 0.782 nan 8.190 nan 0.000 0.433 181 A N 1.389 124.229 122.820 0.033 0.000 2.095 181 A HA 0.916 5.236 4.320 0.000 0.000 0.212 181 A C 1.056 178.657 177.584 0.029 0.000 1.162 181 A CA 0.802 52.858 52.037 0.032 0.000 0.753 181 A CB -0.133 18.881 19.000 0.023 0.000 0.840 181 A HN 2.424 nan 8.150 nan 0.000 0.468 182 A N -0.914 121.922 122.820 0.028 0.000 2.605 182 A HA 0.628 4.948 4.320 0.000 0.000 0.294 182 A C -1.365 176.235 177.584 0.026 0.000 1.062 182 A CA -0.438 51.614 52.037 0.025 0.000 0.682 182 A CB 0.509 19.522 19.000 0.022 0.000 1.278 182 A HN 0.200 nan 8.150 nan 0.000 0.410 183 I N 2.068 122.652 120.570 0.024 0.000 2.362 183 I HA 0.333 4.503 4.170 0.000 0.000 0.289 183 I C -0.604 175.527 176.117 0.023 0.000 0.994 183 I CA -0.513 60.801 61.300 0.023 0.000 1.158 183 I CB 1.725 39.738 38.000 0.021 0.000 1.315 183 I HN 0.625 nan 8.210 nan 0.000 0.451 184 D N 3.896 124.311 120.400 0.026 0.000 2.511 184 D HA 0.202 4.842 4.640 0.000 0.000 0.276 184 D C 1.030 177.345 176.300 0.024 0.000 1.220 184 D CA -0.365 53.651 54.000 0.027 0.000 1.077 184 D CB 0.849 41.669 40.800 0.035 0.000 1.126 184 D HN 0.458 nan 8.370 nan 0.000 0.583 185 E N -0.310 119.905 120.200 0.025 0.000 2.016 185 E HA -0.015 4.335 4.350 0.000 0.000 0.190 185 E C 0.619 177.232 176.600 0.022 0.000 0.985 185 E CA 0.928 57.341 56.400 0.022 0.000 0.802 185 E CB 0.370 30.082 29.700 0.021 0.000 0.762 185 E HN 0.348 nan 8.360 nan 0.000 0.448 186 R N -1.130 119.386 120.500 0.028 0.000 3.091 186 R HA 0.363 4.703 4.340 0.000 0.000 0.266 186 R C -1.487 174.835 176.300 0.037 0.000 0.981 186 R CA -0.747 55.369 56.100 0.027 0.000 0.845 186 R CB 0.438 30.751 30.300 0.022 0.000 1.498 186 R HN -0.064 nan 8.270 nan 0.000 0.437 187 L N 1.514 122.758 121.223 0.035 0.000 2.330 187 L HA 0.489 4.829 4.340 0.000 0.000 0.271 187 L C -0.325 176.576 176.870 0.052 0.000 1.013 187 L CA -1.241 53.628 54.840 0.049 0.000 0.816 187 L CB 1.716 43.795 42.059 0.034 0.000 1.287 187 L HN 0.772 nan 8.230 nan 0.000 0.435 188 N N -0.411 118.339 118.700 0.083 0.000 2.538 188 N HA 0.064 4.804 4.740 0.000 0.000 0.292 188 N C 0.430 175.954 175.510 0.023 0.000 1.262 188 N CA -0.596 52.485 53.050 0.053 0.000 0.976 188 N CB 0.200 38.732 38.487 0.075 0.000 1.161 188 N HN 0.653 nan 8.380 nan 0.000 0.598 189 D N -1.075 119.282 120.400 -0.072 0.000 2.228 189 D HA -0.257 4.383 4.640 0.000 0.000 0.203 189 D C 0.519 176.754 176.300 -0.110 0.000 0.988 189 D CA 1.707 55.617 54.000 -0.148 0.000 0.864 189 D CB -0.581 40.044 40.800 -0.292 0.000 0.928 189 D HN 0.733 nan 8.370 nan 0.000 0.469 190 H N -0.717 118.429 119.070 0.127 0.000 2.539 190 H HA 0.345 4.901 4.556 0.000 0.000 0.269 190 H C 1.270 176.719 175.328 0.202 0.000 0.980 190 H CA 0.075 56.234 56.048 0.186 0.000 1.152 190 H CB 0.756 30.662 29.762 0.239 0.000 1.407 190 H HN 0.354 nan 8.280 nan 0.000 0.564 191 G N 0.048 108.973 108.800 0.208 0.000 2.132 191 G HA2 -0.297 3.663 3.960 0.000 0.000 0.234 191 G HA3 -0.297 3.663 3.960 0.000 0.000 0.234 191 G C -0.477 174.385 174.900 -0.064 0.000 0.989 191 G CA -0.391 44.742 45.100 0.055 0.000 0.676 191 G HN 0.355 nan 8.290 nan 0.000 0.522 192 Y N -0.185 120.164 120.300 0.082 0.000 2.334 192 Y HA 0.628 5.178 4.550 0.000 0.000 0.328 192 Y C 1.422 177.353 175.900 0.052 0.000 1.130 192 Y CA -0.949 57.193 58.100 0.069 0.000 1.163 192 Y CB 0.919 39.425 38.460 0.076 0.000 1.207 192 Y HN 0.134 nan 8.280 nan 0.000 0.471 193 I N 3.454 124.113 120.570 0.147 0.000 2.588 193 I HA 0.120 4.290 4.170 0.000 0.000 0.283 193 I C -0.677 175.513 176.117 0.121 0.000 1.119 193 I CA -0.169 61.194 61.300 0.104 0.000 1.419 193 I CB 0.383 38.429 38.000 0.077 0.000 1.394 193 I HN 0.196 nan 8.210 nan 0.000 0.562 194 V N 8.194 128.159 119.914 0.084 0.000 2.448 194 V HA 0.226 4.346 4.120 0.000 0.000 0.295 194 V C -1.806 174.318 176.094 0.049 0.000 1.025 194 V CA -1.147 61.194 62.300 0.068 0.000 0.859 194 V CB 1.619 33.475 31.823 0.056 0.000 0.988 194 V HN 0.609 nan 8.190 nan 0.000 0.431 195 P HA 0.090 nan 4.420 nan 0.000 0.225 195 P C 1.153 178.493 177.300 0.066 0.000 1.156 195 P CA 1.350 64.478 63.100 0.046 0.000 0.787 195 P CB 0.161 31.879 31.700 0.031 0.000 0.802 196 G N 0.972 109.815 108.800 0.072 0.000 2.602 196 G HA2 -0.223 3.737 3.960 0.000 0.000 0.306 196 G HA3 -0.223 3.737 3.960 0.000 0.000 0.306 196 G C 0.063 175.024 174.900 0.103 0.000 1.301 196 G CA 0.792 45.949 45.100 0.095 0.000 0.974 196 G HN 0.409 nan 8.290 nan 0.000 0.547 197 L N -2.789 118.517 121.223 0.138 0.000 3.902 197 L HA 0.681 5.021 4.340 0.000 0.000 0.375 197 L C 1.069 178.021 176.870 0.137 0.000 1.252 197 L CA 0.933 55.865 54.840 0.153 0.000 1.221 197 L CB 0.064 42.261 42.059 0.229 0.000 1.484 197 L HN 2.731 nan 8.230 nan 0.000 0.620 198 G N 0.078 108.967 108.800 0.149 0.000 2.484 198 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 198 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 198 G C -1.216 173.837 174.900 0.255 0.000 1.250 198 G CA 0.071 45.245 45.100 0.122 0.000 0.926 198 G HN 0.424 nan 8.290 nan 0.000 0.581 199 D N 1.745 122.249 120.400 0.172 0.000 2.411 199 D HA 0.538 5.178 4.640 0.000 0.000 0.225 199 D C 1.596 177.917 176.300 0.034 0.000 1.156 199 D CA 0.729 54.858 54.000 0.214 0.000 0.874 199 D CB 0.903 41.814 40.800 0.184 0.000 1.034 199 D HN 0.827 nan 8.370 nan 0.000 0.502 200 A N 4.034 126.903 122.820 0.081 0.000 1.881 200 A HA -0.219 4.101 4.320 0.000 0.000 0.219 200 A C 2.072 179.638 177.584 -0.030 0.000 1.215 200 A CA 2.235 54.318 52.037 0.076 0.000 0.648 200 A CB -1.190 17.912 19.000 0.169 0.000 0.832 200 A HN 0.639 nan 8.150 nan 0.000 0.455 201 G N -0.467 108.352 108.800 0.033 0.000 2.529 201 G HA2 -0.334 3.626 3.960 0.000 0.000 0.219 201 G HA3 -0.334 3.626 3.960 0.000 0.000 0.219 201 G C 1.150 176.045 174.900 -0.008 0.000 1.177 201 G CA 1.444 46.570 45.100 0.045 0.000 0.773 201 G HN 0.502 nan 8.290 nan 0.000 0.573 202 D N 0.252 120.636 120.400 -0.026 0.000 2.144 202 D HA -0.042 4.598 4.640 0.000 0.000 0.199 202 D C 2.648 178.850 176.300 -0.164 0.000 0.984 202 D CA 0.601 54.570 54.000 -0.052 0.000 0.834 202 D CB -0.221 40.551 40.800 -0.046 0.000 0.955 202 D HN 0.295 nan 8.370 nan 0.000 0.465 203 R N -0.136 120.157 120.500 -0.345 0.000 2.236 203 R HA 0.138 4.478 4.340 0.000 0.000 0.208 203 R C 2.145 178.054 176.300 -0.652 0.000 1.036 203 R CA 0.259 55.971 56.100 -0.647 0.000 1.001 203 R CB 0.176 29.751 30.300 -1.207 0.000 0.896 203 R HN 0.271 nan 8.270 nan 0.000 0.464 204 I N -1.199 119.118 120.570 -0.422 0.000 2.429 204 I HA -0.165 4.005 4.170 0.000 0.000 0.247 204 I C 1.119 177.020 176.117 -0.360 0.000 1.099 204 I CA 1.143 62.262 61.300 -0.301 0.000 1.422 204 I CB 0.123 37.839 38.000 -0.475 0.000 1.112 204 I HN 0.100 nan 8.210 nan 0.000 0.430 205 Y N 0.575 120.873 120.300 -0.002 0.000 2.458 205 Y HA 0.322 4.872 4.550 0.000 0.000 0.256 205 Y C 1.386 177.273 175.900 -0.021 0.000 1.159 205 Y CA -0.061 58.039 58.100 -0.000 0.000 1.261 205 Y CB 0.658 39.120 38.460 0.004 0.000 1.119 205 Y HN 0.237 nan 8.280 nan 0.000 0.524 206 G N 2.408 111.240 108.800 0.052 0.000 2.324 206 G HA2 -0.257 3.703 3.960 0.000 0.000 0.292 206 G HA3 -0.257 3.703 3.960 0.000 0.000 0.292 206 G C 0.048 174.961 174.900 0.021 0.000 1.079 206 G CA 0.496 45.604 45.100 0.015 0.000 1.026 206 G HN 0.411 nan 8.290 nan 0.000 0.506 207 T N -3.234 111.330 114.554 0.016 0.000 2.807 207 T HA 0.915 5.266 4.350 0.000 0.000 0.277 207 T C -0.289 174.402 174.700 -0.016 0.000 1.006 207 T CA -0.671 61.434 62.100 0.008 0.000 1.006 207 T CB 3.120 72.005 68.868 0.029 0.000 1.274 207 T HN 0.270 nan 8.240 nan 0.000 0.569 208 K N 0.000 120.388 120.400 -0.020 0.000 2.780 208 K HA 0.000 4.320 4.320 0.000 0.000 0.191 208 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 208 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543