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 3op5_1_B DATA FIRST_RESID 21 DATA SEQUENCE EQFAVGEIIT DMAAAAWKVG LPIGQXXFGC IYLADMNSSE SVGSDAPCVV DATA SEQUENCE KVEPSDNGPL FTELKFYQRA AKPEQIQKWI RTRKLKYLGV PKYWGSGLHD DATA SEQUENCE KNGKSYRFMI MDRFGSDLQK IYEANAKRFS RKTVLQLSLR ILDILEYIHE DATA SEQUENCE HEYVHGDIKA SNLLLNYKNP DQVYLVDYGL AYRYCPEGVH KAYAADPKRC DATA SEQUENCE HDGTIEFTSI DAHNGVAPSR RGDLEILGYC MIQWLTGHLP WEDNLKDPKY DATA SEQUENCE VRDSKIRYRE NIASLMDKCF PAANAPGEIA KYMETVKLLD YTEKPLYENL DATA SEQUENCE RDILLQGLKA IGSKDDGKLD L 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.571 176.600 -0.048 0.000 1.382 21 E CA 0.000 56.420 56.400 0.034 0.000 0.976 21 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 22 Q N -0.424 119.311 119.800 -0.109 0.000 2.046 22 Q HA 0.252 4.592 4.340 -0.001 0.000 0.200 22 Q C 0.038 175.617 176.000 -0.702 0.000 0.975 22 Q CA 1.869 57.352 55.803 -0.533 0.000 0.836 22 Q CB -0.067 28.195 28.738 -0.794 0.000 0.896 22 Q HN 0.531 nan 8.270 nan 0.000 0.428 23 F N -1.318 118.388 119.950 -0.407 0.000 2.611 23 F HA 0.726 5.253 4.527 -0.001 0.000 0.324 23 F C -0.201 175.425 175.800 -0.291 0.000 1.061 23 F CA -1.341 56.374 58.000 -0.474 0.000 0.954 23 F CB 1.069 39.583 39.000 -0.811 0.000 1.301 23 F HN -0.117 nan 8.300 nan 0.000 0.482 24 A N 0.602 123.433 122.820 0.019 0.000 2.340 24 A HA 0.602 4.921 4.320 -0.001 0.000 0.268 24 A C -0.653 176.907 177.584 -0.040 0.000 1.100 24 A CA -0.598 51.441 52.037 0.003 0.000 0.803 24 A CB 0.373 19.379 19.000 0.011 0.000 1.043 24 A HN 0.574 nan 8.150 nan 0.000 0.488 25 V N 2.295 122.204 119.914 -0.009 0.000 2.421 25 V HA 0.458 4.578 4.120 -0.001 0.000 0.271 25 V C 1.392 177.460 176.094 -0.044 0.000 1.031 25 V CA 1.563 63.851 62.300 -0.020 0.000 1.032 25 V CB -0.265 31.567 31.823 0.016 0.000 1.009 25 V HN 1.781 nan 8.190 nan 0.000 0.477 26 G N 3.697 112.449 108.800 -0.080 0.000 2.192 26 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.193 26 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.193 26 G C 0.140 174.982 174.900 -0.097 0.000 0.999 26 G CA 0.050 45.103 45.100 -0.078 0.000 0.659 26 G HN 0.702 nan 8.290 nan 0.000 0.503 27 E N 0.494 120.617 120.200 -0.128 0.000 2.384 27 E HA 0.423 4.773 4.350 -0.001 0.000 0.266 27 E C 0.221 176.707 176.600 -0.190 0.000 1.012 27 E CA -0.373 55.947 56.400 -0.133 0.000 0.901 27 E CB 0.252 29.877 29.700 -0.125 0.000 0.967 27 E HN 0.362 nan 8.360 nan 0.000 0.435 28 I N 6.751 127.245 120.570 -0.126 0.000 2.315 28 I HA 0.244 4.413 4.170 -0.001 0.000 0.291 28 I C 0.093 176.142 176.117 -0.114 0.000 1.006 28 I CA -0.520 60.708 61.300 -0.119 0.000 1.265 28 I CB 0.652 38.609 38.000 -0.073 0.000 1.387 28 I HN 0.421 nan 8.210 nan 0.000 0.475 29 I N 2.227 122.696 120.570 -0.169 0.000 2.493 29 I HA 0.641 4.810 4.170 -0.001 0.000 0.298 29 I C -0.538 175.626 176.117 0.078 0.000 0.998 29 I CA -0.333 60.880 61.300 -0.146 0.000 1.137 29 I CB 2.066 39.694 38.000 -0.621 0.000 1.310 29 I HN 0.305 nan 8.210 nan 0.000 0.445 30 T N 3.949 118.631 114.554 0.212 0.000 2.792 30 T HA 0.350 4.700 4.350 -0.001 0.000 0.280 30 T C -0.501 174.475 174.700 0.460 0.000 0.990 30 T CA -0.496 61.768 62.100 0.273 0.000 0.960 30 T CB 1.261 70.220 68.868 0.152 0.000 0.939 30 T HN 0.820 nan 8.240 nan 0.000 0.439 31 D N 2.236 122.919 120.400 0.472 0.000 2.447 31 D HA 0.213 4.853 4.640 -0.001 0.000 0.265 31 D C 1.405 177.807 176.300 0.170 0.000 1.250 31 D CA -0.754 53.452 54.000 0.342 0.000 1.046 31 D CB 0.525 41.536 40.800 0.351 0.000 1.095 31 D HN 0.375 nan 8.370 nan 0.000 0.555 32 M N -0.429 119.216 119.600 0.076 0.000 2.202 32 M HA -0.102 4.378 4.480 -0.001 0.000 0.262 32 M C 1.748 178.098 176.300 0.084 0.000 1.063 32 M CA 1.904 57.244 55.300 0.068 0.000 1.097 32 M CB -0.330 32.299 32.600 0.048 0.000 1.382 32 M HN 0.572 nan 8.290 nan 0.000 0.413 33 A N -0.169 122.712 122.820 0.102 0.000 2.278 33 A HA 0.500 4.820 4.320 -0.001 0.000 0.212 33 A C 1.407 179.037 177.584 0.076 0.000 1.213 33 A CA 0.635 52.727 52.037 0.090 0.000 0.840 33 A CB -0.645 18.418 19.000 0.104 0.000 0.866 33 A HN 0.610 nan 8.150 nan 0.000 0.489 34 A N -2.465 120.407 122.820 0.087 0.000 2.887 34 A HA 0.016 4.336 4.320 -0.001 0.000 0.257 34 A C 0.825 178.426 177.584 0.028 0.000 1.372 34 A CA 0.909 52.984 52.037 0.063 0.000 0.879 34 A CB -2.299 16.724 19.000 0.038 0.000 1.082 34 A HN 2.121 nan 8.150 nan 0.000 0.703 35 A N -0.308 122.538 122.820 0.043 0.000 2.362 35 A HA 0.724 5.044 4.320 -0.001 0.000 0.276 35 A C 0.670 178.133 177.584 -0.201 0.000 1.153 35 A CA 0.629 52.603 52.037 -0.106 0.000 0.813 35 A CB 0.241 19.198 19.000 -0.072 0.000 1.081 35 A HN 2.188 nan 8.150 nan 0.000 0.507 36 A N 2.420 125.023 122.820 -0.361 0.000 2.328 36 A HA 0.623 4.943 4.320 -0.001 0.000 0.284 36 A C -0.852 176.391 177.584 -0.569 0.000 1.160 36 A CA -0.249 51.608 52.037 -0.300 0.000 0.818 36 A CB 0.040 18.919 19.000 -0.201 0.000 1.087 36 A HN 0.816 nan 8.150 nan 0.000 0.504 37 W N 1.080 122.303 121.300 -0.128 0.000 2.936 37 W HA 0.575 5.235 4.660 0.000 0.000 0.338 37 W C 0.104 176.477 176.519 -0.244 0.000 1.121 37 W CA -0.551 56.680 57.345 -0.189 0.000 1.209 37 W CB 1.891 31.226 29.460 -0.208 0.000 1.420 37 W HN 0.622 nan 8.180 nan 0.000 0.516 38 K N 1.876 122.276 120.400 0.000 0.000 2.206 38 K HA 0.618 4.938 4.320 -0.001 0.000 0.264 38 K C -0.973 175.527 176.600 -0.167 0.000 0.967 38 K CA -0.552 55.670 56.287 -0.109 0.000 0.844 38 K CB 1.325 33.769 32.500 -0.094 0.000 1.099 38 K HN 0.389 nan 8.250 nan 0.000 0.441 39 V N 3.393 123.138 119.914 -0.281 0.000 2.546 39 V HA 0.362 4.481 4.120 -0.001 0.000 0.284 39 V C 0.948 176.934 176.094 -0.180 0.000 1.050 39 V CA -0.293 61.798 62.300 -0.347 0.000 0.981 39 V CB 1.203 32.632 31.823 -0.657 0.000 0.990 39 V HN 1.024 nan 8.190 nan 0.000 0.474 40 G N 3.277 112.017 108.800 -0.099 0.000 2.940 40 G HA2 0.600 4.560 3.960 -0.001 0.000 0.164 40 G HA3 0.600 4.560 3.960 -0.001 0.000 0.164 40 G C -0.424 174.520 174.900 0.072 0.000 1.326 40 G CA -1.022 44.063 45.100 -0.026 0.000 1.020 40 G HN 0.547 nan 8.290 nan 0.000 0.586 41 L N 1.862 123.124 121.223 0.065 0.000 2.417 41 L HA 0.274 4.614 4.340 -0.001 0.000 0.268 41 L C -1.977 174.954 176.870 0.101 0.000 1.158 41 L CA -1.450 53.444 54.840 0.089 0.000 0.819 41 L CB 1.327 43.400 42.059 0.023 0.000 1.112 41 L HN 0.232 nan 8.230 nan 0.000 0.458 42 P HA 0.095 nan 4.420 nan 0.000 0.276 42 P C 0.146 177.348 177.300 -0.163 0.000 1.230 42 P CA 0.066 63.010 63.100 -0.260 0.000 0.776 42 P CB 0.567 32.037 31.700 -0.384 0.000 0.888 43 I N -0.964 119.500 120.570 -0.176 0.000 4.557 43 I HA 0.416 4.585 4.170 -0.001 0.000 0.333 43 I C 0.778 176.836 176.117 -0.097 0.000 1.332 43 I CA -0.294 60.943 61.300 -0.105 0.000 1.240 43 I CB 0.375 38.327 38.000 -0.079 0.000 1.312 43 I HN 0.189 nan 8.210 nan 0.000 0.457 44 G N 2.113 110.827 108.800 -0.143 0.000 2.380 44 G HA2 0.485 4.444 3.960 -0.001 0.000 0.262 44 G HA3 0.485 4.444 3.960 -0.001 0.000 0.262 44 G C 0.214 175.064 174.900 -0.082 0.000 1.243 44 G CA 0.519 45.558 45.100 -0.101 0.000 0.865 44 G HN 0.569 nan 8.290 nan 0.000 0.513 49 G N -1.148 107.667 108.800 0.024 0.000 2.642 49 G HA2 0.455 4.415 3.960 -0.001 0.000 0.291 49 G HA3 0.455 4.415 3.960 -0.001 0.000 0.291 49 G C 0.243 175.139 174.900 -0.006 0.000 1.345 49 G CA -0.177 44.938 45.100 0.026 0.000 1.043 49 G HN 1.289 nan 8.290 nan 0.000 0.528 50 C N 0.753 120.054 119.300 0.002 0.000 2.595 50 C HA 0.568 5.028 4.460 -0.001 0.000 0.374 50 C C 0.011 174.989 174.990 -0.021 0.000 1.250 50 C CA -0.576 58.415 59.018 -0.046 0.000 1.595 50 C CB -2.936 24.802 27.740 -0.003 0.000 2.257 50 C HN 0.284 nan 8.230 nan 0.000 0.568 51 I N 6.319 126.803 120.570 -0.144 0.000 2.533 51 I HA 0.472 4.641 4.170 -0.001 0.000 0.290 51 I C -0.911 175.066 176.117 -0.233 0.000 1.056 51 I CA -0.486 60.772 61.300 -0.070 0.000 1.057 51 I CB 1.531 39.511 38.000 -0.033 0.000 1.240 51 I HN 0.444 nan 8.210 nan 0.000 0.423 52 Y N 4.655 124.952 120.300 -0.005 0.000 2.570 52 Y HA 0.580 5.129 4.550 -0.001 0.000 0.345 52 Y C -0.123 175.723 175.900 -0.090 0.000 1.014 52 Y CA -0.949 57.132 58.100 -0.032 0.000 1.063 52 Y CB 1.414 39.875 38.460 0.002 0.000 1.272 52 Y HN 0.284 nan 8.280 nan 0.000 0.477 53 L N 2.144 123.401 121.223 0.058 0.000 2.439 53 L HA 0.620 4.959 4.340 -0.001 0.000 0.269 53 L C 0.115 176.941 176.870 -0.074 0.000 1.179 53 L CA -0.144 54.665 54.840 -0.051 0.000 0.828 53 L CB 0.514 42.527 42.059 -0.076 0.000 1.106 53 L HN 0.817 nan 8.230 nan 0.000 0.467 54 A N 1.831 124.577 122.820 -0.124 0.000 2.594 54 A HA 0.770 5.089 4.320 -0.001 0.000 0.291 54 A C -1.584 175.951 177.584 -0.082 0.000 1.105 54 A CA -0.429 51.530 52.037 -0.130 0.000 0.694 54 A CB 2.093 20.968 19.000 -0.209 0.000 1.291 54 A HN 0.610 nan 8.150 nan 0.000 0.410 55 D N -0.374 120.036 120.400 0.018 0.000 2.692 55 D HA 0.424 5.064 4.640 -0.001 0.000 0.290 55 D C -0.656 175.732 176.300 0.147 0.000 1.281 55 D CA -0.458 53.577 54.000 0.058 0.000 0.804 55 D CB 1.210 41.984 40.800 -0.044 0.000 1.331 55 D HN 0.557 nan 8.370 nan 0.000 0.432 56 M N 1.265 120.835 119.600 -0.050 0.000 2.249 56 M HA 0.073 4.552 4.480 -0.001 0.000 0.340 56 M C 0.443 176.612 176.300 -0.218 0.000 1.166 56 M CA 0.041 55.145 55.300 -0.327 0.000 1.115 56 M CB 0.067 32.437 32.600 -0.383 0.000 1.606 56 M HN 0.271 nan 8.290 nan 0.000 0.448 57 N N 1.853 120.397 118.700 -0.261 0.000 2.447 57 N HA 0.107 4.846 4.740 -0.001 0.000 0.263 57 N C -1.135 174.285 175.510 -0.150 0.000 1.226 57 N CA 0.218 53.163 53.050 -0.176 0.000 0.906 57 N CB 0.565 38.944 38.487 -0.180 0.000 1.060 57 N HN 0.692 nan 8.380 nan 0.000 0.468 58 S N 1.086 116.720 115.700 -0.111 0.000 2.656 58 S HA 0.620 5.090 4.470 -0.001 0.000 0.273 58 S C 0.995 175.552 174.600 -0.072 0.000 1.168 58 S CA -0.207 57.938 58.200 -0.092 0.000 0.817 58 S CB 0.479 63.626 63.200 -0.089 0.000 1.146 58 S HN 0.513 nan 8.310 nan 0.000 0.475 59 S N 0.043 115.707 115.700 -0.061 0.000 2.402 59 S HA 0.186 4.656 4.470 -0.001 0.000 0.229 59 S C 0.858 175.431 174.600 -0.046 0.000 1.021 59 S CA 1.162 59.333 58.200 -0.049 0.000 0.974 59 S CB -0.493 62.681 63.200 -0.043 0.000 0.800 59 S HN 0.751 nan 8.310 nan 0.000 0.484 60 E N 1.546 121.718 120.200 -0.048 0.000 2.366 60 E HA 0.440 4.790 4.350 -0.001 0.000 0.266 60 E C 0.519 177.091 176.600 -0.047 0.000 1.051 60 E CA -0.114 56.260 56.400 -0.043 0.000 0.884 60 E CB 1.458 31.133 29.700 -0.041 0.000 1.006 60 E HN 0.689 nan 8.360 nan 0.000 0.417 61 S N 0.364 116.039 115.700 -0.040 0.000 2.600 61 S HA 0.226 4.695 4.470 -0.001 0.000 0.265 61 S C 0.341 174.914 174.600 -0.045 0.000 1.325 61 S CA -0.928 57.247 58.200 -0.042 0.000 1.002 61 S CB 0.828 64.008 63.200 -0.033 0.000 0.921 61 S HN 0.374 nan 8.310 nan 0.000 0.554 62 V N 2.593 122.477 119.914 -0.050 0.000 2.470 62 V HA 0.471 4.591 4.120 -0.001 0.000 0.276 62 V C 1.307 177.375 176.094 -0.043 0.000 1.040 62 V CA 0.251 62.519 62.300 -0.054 0.000 1.008 62 V CB 0.053 31.836 31.823 -0.066 0.000 0.990 62 V HN 1.085 nan 8.190 nan 0.000 0.477 63 G N 3.046 111.822 108.800 -0.040 0.000 2.543 63 G HA2 0.476 4.435 3.960 -0.001 0.000 0.290 63 G HA3 0.476 4.435 3.960 -0.001 0.000 0.290 63 G C 1.111 175.990 174.900 -0.035 0.000 1.310 63 G CA 0.168 45.252 45.100 -0.028 0.000 1.025 63 G HN 0.854 nan 8.290 nan 0.000 0.502 64 S N -0.690 115.001 115.700 -0.016 0.000 2.453 64 S HA -0.026 4.443 4.470 -0.001 0.000 0.231 64 S C 1.582 176.167 174.600 -0.025 0.000 1.005 64 S CA 1.634 59.823 58.200 -0.017 0.000 0.949 64 S CB -0.183 63.030 63.200 0.021 0.000 0.774 64 S HN 0.688 nan 8.310 nan 0.000 0.510 65 D N 0.881 121.297 120.400 0.027 0.000 2.336 65 D HA 0.343 4.983 4.640 -0.001 0.000 0.228 65 D C 0.545 176.835 176.300 -0.016 0.000 1.120 65 D CA 0.216 54.287 54.000 0.118 0.000 0.839 65 D CB -0.303 40.586 40.800 0.148 0.000 0.932 65 D HN 0.338 nan 8.370 nan 0.000 0.509 66 A N 2.736 125.484 122.820 -0.120 0.000 2.584 66 A HA 0.115 4.435 4.320 -0.001 0.000 0.239 66 A C -1.181 176.290 177.584 -0.188 0.000 1.043 66 A CA -0.628 51.325 52.037 -0.139 0.000 0.756 66 A CB 0.369 19.281 19.000 -0.147 0.000 0.963 66 A HN 0.138 nan 8.150 nan 0.000 0.511 67 P HA 0.124 nan 4.420 nan 0.000 0.251 67 P C -0.166 176.993 177.300 -0.236 0.000 1.223 67 P CA 0.334 63.334 63.100 -0.166 0.000 0.796 67 P CB -0.010 31.610 31.700 -0.134 0.000 1.068 68 C N -0.137 119.020 119.300 -0.238 0.000 2.848 68 C HA 0.706 5.166 4.460 -0.001 0.000 0.317 68 C C 0.015 174.861 174.990 -0.241 0.000 1.260 68 C CA -0.619 58.238 59.018 -0.268 0.000 1.656 68 C CB 2.250 29.798 27.740 -0.320 0.000 2.174 68 C HN 0.130 nan 8.230 nan 0.000 0.479 69 V N -0.085 119.691 119.914 -0.230 0.000 2.876 69 V HA 0.882 5.001 4.120 -0.001 0.000 0.312 69 V C -0.957 175.047 176.094 -0.150 0.000 1.085 69 V CA -0.543 61.660 62.300 -0.161 0.000 0.945 69 V CB 1.520 33.268 31.823 -0.125 0.000 1.017 69 V HN 0.745 nan 8.190 nan 0.000 0.428 70 V N 3.579 123.449 119.914 -0.073 0.000 2.378 70 V HA 0.570 4.689 4.120 -0.001 0.000 0.288 70 V C -0.110 176.065 176.094 0.134 0.000 1.016 70 V CA -0.523 61.759 62.300 -0.029 0.000 0.840 70 V CB 1.329 33.052 31.823 -0.166 0.000 0.994 70 V HN 1.109 nan 8.190 nan 0.000 0.431 71 K N 5.710 126.193 120.400 0.138 0.000 2.234 71 K HA 0.680 5.000 4.320 -0.001 0.000 0.277 71 K C -1.238 175.508 176.600 0.243 0.000 1.038 71 K CA -0.500 55.887 56.287 0.167 0.000 0.888 71 K CB 1.426 33.999 32.500 0.123 0.000 1.091 71 K HN 0.616 nan 8.250 nan 0.000 0.467 72 V N 3.322 123.381 119.914 0.242 0.000 2.555 72 V HA 0.525 4.645 4.120 -0.001 0.000 0.302 72 V C -0.471 175.749 176.094 0.210 0.000 1.038 72 V CA -0.897 61.552 62.300 0.249 0.000 0.887 72 V CB 1.696 33.606 31.823 0.146 0.000 0.991 72 V HN 0.761 nan 8.190 nan 0.000 0.434 73 E N 2.622 122.986 120.200 0.273 0.000 2.413 73 E HA 0.481 4.830 4.350 -0.001 0.000 0.277 73 E C -2.999 173.810 176.600 0.349 0.000 0.958 73 E CA -2.156 54.407 56.400 0.272 0.000 0.779 73 E CB 2.594 32.407 29.700 0.188 0.000 1.278 73 E HN 0.349 nan 8.360 nan 0.000 0.456 74 P HA -0.031 nan 4.420 nan 0.000 0.266 74 P C 0.954 178.256 177.300 0.004 0.000 1.195 74 P CA 0.309 63.373 63.100 -0.061 0.000 0.768 74 P CB 0.478 32.102 31.700 -0.127 0.000 0.838 75 S N 1.380 117.053 115.700 -0.045 0.000 2.420 75 S HA -0.252 4.217 4.470 -0.001 0.000 0.237 75 S C 1.043 175.656 174.600 0.022 0.000 1.023 75 S CA 1.816 60.030 58.200 0.023 0.000 0.991 75 S CB -1.240 61.961 63.200 0.003 0.000 0.792 75 S HN 0.610 nan 8.310 nan 0.000 0.488 76 D N 0.582 120.973 120.400 -0.015 0.000 2.340 76 D HA 0.049 4.689 4.640 -0.001 0.000 0.220 76 D C 0.499 176.806 176.300 0.012 0.000 1.039 76 D CA -0.336 53.654 54.000 -0.018 0.000 0.866 76 D CB -0.564 40.213 40.800 -0.038 0.000 0.913 76 D HN 0.400 nan 8.370 nan 0.000 0.523 77 N N 0.559 119.290 118.700 0.051 0.000 2.468 77 N HA 0.017 4.757 4.740 -0.001 0.000 0.265 77 N C 1.257 176.834 175.510 0.111 0.000 1.199 77 N CA 0.347 53.444 53.050 0.078 0.000 0.928 77 N CB 1.278 39.826 38.487 0.102 0.000 1.059 77 N HN 0.268 nan 8.380 nan 0.000 0.467 78 G N 4.720 113.576 108.800 0.093 0.000 2.434 78 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.214 78 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.214 78 G C -0.915 174.090 174.900 0.175 0.000 1.202 78 G CA 0.423 45.596 45.100 0.122 0.000 0.788 78 G HN 0.567 nan 8.290 nan 0.000 0.539 79 P HA -0.028 nan 4.420 nan 0.000 0.218 79 P C 1.928 179.315 177.300 0.145 0.000 1.149 79 P CA 0.381 63.550 63.100 0.115 0.000 0.817 79 P CB -0.032 31.706 31.700 0.063 0.000 0.785 80 L N -1.914 119.406 121.223 0.161 0.000 2.141 80 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 80 L C 2.203 179.181 176.870 0.180 0.000 1.094 80 L CA 1.493 56.435 54.840 0.171 0.000 0.763 80 L CB -1.025 41.137 42.059 0.171 0.000 0.908 80 L HN -0.139 nan 8.230 nan 0.000 0.437 81 F N -0.393 119.607 119.950 0.084 0.000 2.146 81 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 81 F C 2.284 178.136 175.800 0.086 0.000 1.096 81 F CA 2.083 60.126 58.000 0.072 0.000 1.275 81 F CB -0.595 38.438 39.000 0.056 0.000 1.008 81 F HN 0.009 nan 8.300 nan 0.000 0.480 82 T N -0.240 114.401 114.554 0.145 0.000 2.708 82 T HA -0.243 4.106 4.350 -0.001 0.000 0.266 82 T C 1.824 176.547 174.700 0.038 0.000 1.037 82 T CA 1.752 63.911 62.100 0.098 0.000 1.146 82 T CB -0.392 68.584 68.868 0.180 0.000 0.865 82 T HN 0.420 nan 8.240 nan 0.000 0.435 83 E N 0.248 120.501 120.200 0.088 0.000 2.072 83 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 83 E C 2.132 178.834 176.600 0.170 0.000 0.985 83 E CA 0.667 57.165 56.400 0.163 0.000 0.801 83 E CB -0.153 29.697 29.700 0.251 0.000 0.750 83 E HN 0.217 nan 8.360 nan 0.000 0.452 84 L N 1.265 122.519 121.223 0.053 0.000 2.046 84 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 84 L C 1.936 178.657 176.870 -0.248 0.000 1.077 84 L CA 1.770 56.578 54.840 -0.052 0.000 0.747 84 L CB -0.350 41.660 42.059 -0.082 0.000 0.896 84 L HN -0.047 nan 8.230 nan 0.000 0.432 85 K N -0.790 119.405 120.400 -0.342 0.000 2.057 85 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 85 K C 2.129 178.564 176.600 -0.274 0.000 1.049 85 K CA 1.738 57.816 56.287 -0.348 0.000 0.931 85 K CB -0.962 31.303 32.500 -0.392 0.000 0.714 85 K HN 0.413 nan 8.250 nan 0.000 0.440 86 F N 0.529 120.217 119.950 -0.437 0.000 2.075 86 F HA -0.262 4.265 4.527 -0.001 0.000 0.297 86 F C 2.025 177.404 175.800 -0.702 0.000 1.113 86 F CA 1.483 58.975 58.000 -0.846 0.000 1.218 86 F CB -0.561 37.781 39.000 -1.097 0.000 0.984 86 F HN -0.035 nan 8.300 nan 0.000 0.472 87 Y N 0.998 120.885 120.300 -0.688 0.000 2.224 87 Y HA -0.203 4.347 4.550 -0.001 0.000 0.289 87 Y C 2.705 178.091 175.900 -0.857 0.000 1.146 87 Y CA 1.948 59.612 58.100 -0.727 0.000 1.182 87 Y CB -0.992 37.260 38.460 -0.347 0.000 0.983 87 Y HN 0.235 nan 8.280 nan 0.000 0.524 88 Q N -0.545 118.803 119.800 -0.754 0.000 2.119 88 Q HA -0.175 4.164 4.340 -0.001 0.000 0.201 88 Q C 2.256 178.016 176.000 -0.399 0.000 0.972 88 Q CA 1.340 56.729 55.803 -0.689 0.000 0.847 88 Q CB -0.079 28.342 28.738 -0.528 0.000 0.903 88 Q HN 0.464 nan 8.270 nan 0.000 0.433 89 R N -0.609 119.654 120.500 -0.396 0.000 2.066 89 R HA 0.061 4.401 4.340 -0.001 0.000 0.224 89 R C 1.723 177.840 176.300 -0.305 0.000 1.122 89 R CA 1.195 57.136 56.100 -0.266 0.000 0.974 89 R CB 0.093 30.304 30.300 -0.150 0.000 0.871 89 R HN 0.090 nan 8.270 nan 0.000 0.435 90 A N -0.527 121.942 122.820 -0.586 0.000 2.324 90 A HA 0.413 4.733 4.320 -0.001 0.000 0.220 90 A C 1.053 178.291 177.584 -0.578 0.000 1.209 90 A CA 0.298 51.951 52.037 -0.640 0.000 0.918 90 A CB 0.764 19.246 19.000 -0.864 0.000 0.959 90 A HN 0.237 nan 8.150 nan 0.000 0.507 91 A N 0.388 122.877 122.820 -0.551 0.000 2.749 91 A HA 0.415 4.735 4.320 -0.001 0.000 0.299 91 A C 0.097 177.593 177.584 -0.147 0.000 1.105 91 A CA -0.408 51.452 52.037 -0.296 0.000 0.987 91 A CB -0.262 18.638 19.000 -0.168 0.000 1.180 91 A HN 0.275 nan 8.150 nan 0.000 0.528 92 K N 0.906 121.228 120.400 -0.129 0.000 2.350 92 K HA 0.199 4.518 4.320 -0.001 0.000 0.279 92 K C -1.832 174.698 176.600 -0.117 0.000 1.027 92 K CA -1.584 54.665 56.287 -0.064 0.000 0.969 92 K CB 0.967 33.455 32.500 -0.019 0.000 0.954 92 K HN 0.018 nan 8.250 nan 0.000 0.474 93 P HA -0.237 nan 4.420 nan 0.000 0.216 93 P C 0.904 178.177 177.300 -0.046 0.000 1.153 93 P CA 1.338 64.314 63.100 -0.206 0.000 0.858 93 P CB 0.265 31.794 31.700 -0.284 0.000 0.789 94 E N -0.772 119.429 120.200 0.001 0.000 2.150 94 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 94 E C 2.202 178.840 176.600 0.064 0.000 0.985 94 E CA 0.652 57.079 56.400 0.045 0.000 0.814 94 E CB -0.219 29.513 29.700 0.053 0.000 0.752 94 E HN 0.200 nan 8.360 nan 0.000 0.466 95 Q N 0.204 120.035 119.800 0.052 0.000 2.050 95 Q HA -0.180 4.160 4.340 -0.001 0.000 0.202 95 Q C 2.100 178.190 176.000 0.150 0.000 0.980 95 Q CA 1.630 57.495 55.803 0.103 0.000 0.840 95 Q CB -0.004 28.761 28.738 0.044 0.000 0.898 95 Q HN 0.370 nan 8.270 nan 0.000 0.424 96 I N 0.240 120.824 120.570 0.022 0.000 2.202 96 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 96 I C 2.415 178.567 176.117 0.058 0.000 1.091 96 I CA 0.767 62.015 61.300 -0.087 0.000 1.368 96 I CB -0.220 37.654 38.000 -0.210 0.000 1.058 96 I HN 0.250 nan 8.210 nan 0.000 0.410 97 Q N 0.720 120.564 119.800 0.072 0.000 2.124 97 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 97 Q C 2.121 178.195 176.000 0.123 0.000 0.977 97 Q CA 1.440 57.301 55.803 0.096 0.000 0.850 97 Q CB -0.356 28.434 28.738 0.086 0.000 0.901 97 Q HN 0.452 nan 8.270 nan 0.000 0.429 98 K N -0.179 120.309 120.400 0.146 0.000 2.057 98 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 98 K C 1.870 178.588 176.600 0.197 0.000 1.049 98 K CA 1.063 57.440 56.287 0.151 0.000 0.931 98 K CB -0.219 32.374 32.500 0.155 0.000 0.714 98 K HN 0.296 nan 8.250 nan 0.000 0.440 99 W N 1.496 122.846 121.300 0.084 0.000 2.355 99 W HA -0.195 4.465 4.660 -0.001 0.000 0.309 99 W C 1.567 178.108 176.519 0.037 0.000 1.206 99 W CA 1.302 58.710 57.345 0.106 0.000 1.284 99 W CB -0.333 29.263 29.460 0.228 0.000 1.145 99 W HN 0.054 nan 8.180 nan 0.000 0.502 100 I N 0.463 121.185 120.570 0.253 0.000 2.163 100 I HA -0.360 3.809 4.170 -0.001 0.000 0.243 100 I C 2.800 178.938 176.117 0.035 0.000 1.085 100 I CA 1.704 63.076 61.300 0.121 0.000 1.347 100 I CB -0.652 37.408 38.000 0.100 0.000 1.044 100 I HN -0.096 nan 8.210 nan 0.000 0.408 101 R N 0.189 120.714 120.500 0.041 0.000 2.070 101 R HA -0.164 4.176 4.340 -0.001 0.000 0.232 101 R C 2.365 178.645 176.300 -0.033 0.000 1.138 101 R CA 2.334 58.442 56.100 0.014 0.000 0.936 101 R CB -0.360 29.959 30.300 0.033 0.000 0.839 101 R HN 0.285 nan 8.270 nan 0.000 0.429 102 T N 0.893 115.408 114.554 -0.065 0.000 2.708 102 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 102 T C 1.583 176.165 174.700 -0.196 0.000 1.037 102 T CA 1.126 63.150 62.100 -0.127 0.000 1.146 102 T CB -0.082 68.693 68.868 -0.155 0.000 0.865 102 T HN 0.171 nan 8.240 nan 0.000 0.435 103 R N 1.142 121.464 120.500 -0.297 0.000 2.313 103 R HA 0.224 4.563 4.340 -0.001 0.000 0.199 103 R C 1.356 177.571 176.300 -0.142 0.000 0.958 103 R CA 0.611 56.532 56.100 -0.299 0.000 1.047 103 R CB -1.176 28.827 30.300 -0.494 0.000 0.955 103 R HN 0.575 nan 8.270 nan 0.000 0.481 104 K N 0.992 121.338 120.400 -0.090 0.000 3.148 104 K HA -0.175 4.144 4.320 -0.001 0.000 0.267 104 K C 0.072 176.659 176.600 -0.022 0.000 0.996 104 K CA 1.411 57.674 56.287 -0.040 0.000 0.737 104 K CB -2.854 29.625 32.500 -0.035 0.000 1.308 104 K HN 0.296 nan 8.250 nan 0.000 0.470 105 L N -0.355 120.859 121.223 -0.016 0.000 2.421 105 L HA 0.351 4.690 4.340 -0.001 0.000 0.263 105 L C 1.965 178.854 176.870 0.031 0.000 1.122 105 L CA -0.741 54.096 54.840 -0.006 0.000 0.804 105 L CB 1.236 43.282 42.059 -0.022 0.000 1.150 105 L HN 0.346 nan 8.230 nan 0.000 0.457 106 K N 0.836 121.273 120.400 0.061 0.000 2.116 106 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 106 K C -0.506 176.226 176.600 0.219 0.000 1.052 106 K CA 1.179 57.546 56.287 0.133 0.000 0.952 106 K CB 0.253 32.852 32.500 0.167 0.000 0.729 106 K HN 0.563 nan 8.250 nan 0.000 0.446 107 Y N -2.168 118.136 120.300 0.006 0.000 2.788 107 Y HA 0.538 5.087 4.550 -0.001 0.000 0.335 107 Y C -2.194 173.667 175.900 -0.065 0.000 1.287 107 Y CA -1.979 56.117 58.100 -0.007 0.000 1.068 107 Y CB 0.884 39.345 38.460 0.002 0.000 1.340 107 Y HN -0.225 nan 8.280 nan 0.000 0.449 108 L N 1.899 122.841 121.223 -0.468 0.000 2.439 108 L HA 0.766 5.105 4.340 -0.001 0.000 0.270 108 L C 0.368 176.854 176.870 -0.639 0.000 0.972 108 L CA -0.102 54.364 54.840 -0.623 0.000 0.836 108 L CB 2.161 43.981 42.059 -0.397 0.000 1.255 108 L HN 1.034 nan 8.230 nan 0.000 0.404 109 G N 4.387 112.717 108.800 -0.784 0.000 3.318 109 G HA2 0.238 4.198 3.960 -0.001 0.000 0.230 109 G HA3 0.238 4.198 3.960 -0.001 0.000 0.230 109 G C -0.194 174.532 174.900 -0.289 0.000 1.317 109 G CA 0.034 44.672 45.100 -0.770 0.000 1.197 109 G HN 0.368 nan 8.290 nan 0.000 0.514 110 V N 1.436 121.272 119.914 -0.131 0.000 2.370 110 V HA 0.258 4.377 4.120 -0.001 0.000 0.279 110 V C -2.026 174.326 176.094 0.429 0.000 1.029 110 V CA -1.954 60.414 62.300 0.114 0.000 0.870 110 V CB 1.983 33.702 31.823 -0.172 0.000 0.984 110 V HN 0.075 nan 8.190 nan 0.000 0.451 111 P HA 0.188 nan 4.420 nan 0.000 0.268 111 P C -0.417 177.092 177.300 0.349 0.000 1.204 111 P CA -0.208 63.295 63.100 0.672 0.000 0.768 111 P CB 0.522 32.686 31.700 0.774 0.000 0.842 112 K N 1.998 122.452 120.400 0.091 0.000 2.185 112 K HA 0.183 4.503 4.320 -0.001 0.000 0.271 112 K C -0.350 175.927 176.600 -0.538 0.000 1.013 112 K CA -0.346 55.769 56.287 -0.288 0.000 0.943 112 K CB 0.333 32.482 32.500 -0.585 0.000 0.998 112 K HN 0.437 nan 8.250 nan 0.000 0.468 113 Y N 1.211 121.135 120.300 -0.628 0.000 2.350 113 Y HA 0.102 4.652 4.550 -0.001 0.000 0.340 113 Y C -0.386 175.164 175.900 -0.583 0.000 1.006 113 Y CA -0.531 57.255 58.100 -0.523 0.000 1.166 113 Y CB 0.424 38.733 38.460 -0.251 0.000 1.168 113 Y HN 0.666 nan 8.280 nan 0.000 0.502 114 W N 3.957 124.885 121.300 -0.621 0.000 3.058 114 W HA 0.502 5.161 4.660 -0.001 0.000 0.306 114 W C 0.688 176.884 176.519 -0.540 0.000 1.188 114 W CA 0.414 57.492 57.345 -0.445 0.000 1.651 114 W CB 0.934 30.176 29.460 -0.363 0.000 1.051 114 W HN 0.984 nan 8.180 nan 0.000 0.592 115 G N -0.116 108.128 108.800 -0.927 0.000 2.361 115 G HA2 0.331 4.290 3.960 -0.001 0.000 0.305 115 G HA3 0.331 4.290 3.960 -0.001 0.000 0.305 115 G C -1.605 173.112 174.900 -0.306 0.000 1.367 115 G CA -0.332 44.452 45.100 -0.526 0.000 0.951 115 G HN -0.084 nan 8.290 nan 0.000 0.615 116 S N -1.524 114.102 115.700 -0.123 0.000 2.552 116 S HA 0.962 5.431 4.470 -0.001 0.000 0.272 116 S C 0.014 174.295 174.600 -0.532 0.000 1.150 116 S CA 0.879 58.922 58.200 -0.261 0.000 0.849 116 S CB 1.382 64.599 63.200 0.029 0.000 1.113 116 S HN 2.549 nan 8.310 nan 0.000 0.458 117 G N 1.327 109.427 108.800 -1.167 0.000 2.561 117 G HA2 0.574 4.533 3.960 -0.001 0.000 0.310 117 G HA3 0.574 4.533 3.960 -0.001 0.000 0.310 117 G C -2.270 172.293 174.900 -0.561 0.000 1.292 117 G CA -0.664 43.913 45.100 -0.872 0.000 0.811 117 G HN 0.779 nan 8.290 nan 0.000 0.482 118 L N 0.542 121.769 121.223 0.006 0.000 2.346 118 L HA 0.641 4.981 4.340 -0.001 0.000 0.274 118 L C -0.696 176.491 176.870 0.527 0.000 1.007 118 L CA -0.975 54.019 54.840 0.257 0.000 0.818 118 L CB 2.368 44.521 42.059 0.157 0.000 1.284 118 L HN 0.678 nan 8.230 nan 0.000 0.424 119 H N 2.213 121.533 119.070 0.417 0.000 2.966 119 H HA 0.307 4.863 4.556 -0.001 0.000 0.347 119 H C -1.800 173.702 175.328 0.290 0.000 1.048 119 H CA -0.603 55.662 56.048 0.361 0.000 1.295 119 H CB 2.317 32.336 29.762 0.429 0.000 1.744 119 H HN 0.599 nan 8.280 nan 0.000 0.513 120 D N 3.246 123.553 120.400 -0.155 0.000 2.175 120 D HA 0.263 4.903 4.640 -0.001 0.000 0.248 120 D C -0.432 175.810 176.300 -0.096 0.000 1.047 120 D CA -0.417 53.571 54.000 -0.019 0.000 0.883 120 D CB 2.344 43.126 40.800 -0.030 0.000 1.180 120 D HN 0.275 nan 8.370 nan 0.000 0.438 121 K N 1.571 122.055 120.400 0.139 0.000 2.615 121 K HA 0.178 4.498 4.320 -0.001 0.000 0.249 121 K C -0.993 175.696 176.600 0.148 0.000 0.977 121 K CA -0.513 55.828 56.287 0.089 0.000 0.833 121 K CB 0.381 32.876 32.500 -0.009 0.000 1.208 121 K HN 0.271 nan 8.250 nan 0.000 0.443 122 N N 3.130 121.872 118.700 0.070 0.000 2.740 122 N HA -0.230 4.509 4.740 -0.001 0.000 0.248 122 N C 0.614 176.159 175.510 0.060 0.000 1.062 122 N CA 1.626 54.712 53.050 0.060 0.000 0.704 122 N CB -1.277 37.249 38.487 0.065 0.000 0.968 122 N HN 1.083 nan 8.380 nan 0.000 0.547 123 G N -2.272 106.555 108.800 0.045 0.000 2.417 123 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.233 123 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.233 123 G C 0.344 175.255 174.900 0.019 0.000 1.103 123 G CA 1.570 46.686 45.100 0.027 0.000 0.647 123 G HN 1.067 nan 8.290 nan 0.000 0.512 124 K N 0.659 121.078 120.400 0.032 0.000 2.295 124 K HA 0.763 5.082 4.320 -0.001 0.000 0.270 124 K C 0.448 176.987 176.600 -0.102 0.000 1.011 124 K CA 0.771 57.017 56.287 -0.068 0.000 0.953 124 K CB 0.977 33.406 32.500 -0.118 0.000 0.956 124 K HN 1.376 nan 8.250 nan 0.000 0.477 125 S N 0.653 116.218 115.700 -0.224 0.000 2.489 125 S HA 0.707 5.176 4.470 -0.001 0.000 0.291 125 S C -1.339 173.065 174.600 -0.327 0.000 1.151 125 S CA -0.452 57.669 58.200 -0.132 0.000 1.082 125 S CB -0.057 63.112 63.200 -0.053 0.000 1.019 125 S HN 0.441 nan 8.310 nan 0.000 0.492 126 Y N 1.955 122.324 120.300 0.114 0.000 2.462 126 Y HA 0.593 5.143 4.550 -0.001 0.000 0.346 126 Y C 0.112 176.132 175.900 0.200 0.000 0.976 126 Y CA -1.082 57.105 58.100 0.145 0.000 1.044 126 Y CB 1.340 39.887 38.460 0.145 0.000 1.230 126 Y HN 0.571 nan 8.280 nan 0.000 0.455 127 R N 3.334 124.020 120.500 0.310 0.000 2.294 127 R HA 0.527 4.866 4.340 -0.001 0.000 0.319 127 R C -1.675 174.808 176.300 0.305 0.000 0.984 127 R CA -0.849 55.387 56.100 0.228 0.000 0.861 127 R CB 0.010 30.401 30.300 0.152 0.000 1.104 127 R HN 0.539 nan 8.270 nan 0.000 0.451 128 F N 2.045 122.120 119.950 0.207 0.000 2.538 128 F HA 0.697 5.223 4.527 -0.001 0.000 0.325 128 F C -0.804 175.061 175.800 0.107 0.000 1.066 128 F CA -1.246 56.860 58.000 0.178 0.000 0.946 128 F CB 1.617 40.755 39.000 0.232 0.000 1.199 128 F HN 0.369 nan 8.300 nan 0.000 0.473 129 M N 3.863 123.626 119.600 0.273 0.000 2.326 129 M HA 0.573 5.052 4.480 -0.001 0.000 0.292 129 M C -2.008 174.306 176.300 0.024 0.000 1.081 129 M CA -0.659 54.707 55.300 0.110 0.000 0.919 129 M CB 2.152 34.818 32.600 0.110 0.000 1.634 129 M HN 0.735 nan 8.290 nan 0.000 0.451 130 I N 4.936 125.412 120.570 -0.157 0.000 2.354 130 I HA 0.536 4.705 4.170 -0.001 0.000 0.292 130 I C -0.548 175.432 176.117 -0.229 0.000 0.989 130 I CA -0.005 61.084 61.300 -0.352 0.000 1.188 130 I CB 1.770 39.224 38.000 -0.909 0.000 1.342 130 I HN 0.751 nan 8.210 nan 0.000 0.457 131 M N 2.735 122.249 119.600 -0.142 0.000 2.779 131 M HA 0.410 4.890 4.480 -0.001 0.000 0.277 131 M C -1.224 175.080 176.300 0.007 0.000 1.284 131 M CA -0.956 54.317 55.300 -0.044 0.000 0.801 131 M CB 1.496 33.963 32.600 -0.222 0.000 1.712 131 M HN 0.328 nan 8.290 nan 0.000 0.453 132 D N 1.534 121.897 120.400 -0.061 0.000 2.414 132 D HA 0.160 4.799 4.640 -0.001 0.000 0.242 132 D C -0.384 175.447 176.300 -0.781 0.000 1.129 132 D CA 0.124 53.915 54.000 -0.347 0.000 0.885 132 D CB 0.693 41.204 40.800 -0.482 0.000 1.198 132 D HN 0.325 nan 8.370 nan 0.000 0.437 133 R N 1.334 121.441 120.500 -0.655 0.000 2.357 133 R HA 0.384 4.724 4.340 -0.001 0.000 0.296 133 R C -1.377 174.502 176.300 -0.702 0.000 1.052 133 R CA -0.029 55.722 56.100 -0.582 0.000 0.988 133 R CB 0.185 30.240 30.300 -0.409 0.000 1.025 133 R HN 0.125 nan 8.270 nan 0.000 0.469 134 F N 1.242 121.137 119.950 -0.093 0.000 2.618 134 F HA 0.663 5.190 4.527 -0.001 0.000 0.332 134 F C 1.252 177.079 175.800 0.045 0.000 1.061 134 F CA -0.421 57.562 58.000 -0.029 0.000 0.974 134 F CB 1.492 40.473 39.000 -0.032 0.000 1.310 134 F HN 0.721 nan 8.300 nan 0.000 0.491 135 G N -0.548 108.473 108.800 0.369 0.000 2.783 135 G HA2 0.301 4.260 3.960 -0.001 0.000 0.182 135 G HA3 0.301 4.260 3.960 -0.001 0.000 0.182 135 G C -0.282 174.733 174.900 0.191 0.000 1.516 135 G CA -0.308 44.976 45.100 0.307 0.000 1.079 135 G HN 0.589 nan 8.290 nan 0.000 0.573 136 S N -0.121 115.661 115.700 0.135 0.000 2.579 136 S HA 0.276 4.746 4.470 -0.001 0.000 0.275 136 S C 0.063 174.707 174.600 0.074 0.000 1.345 136 S CA -0.011 58.246 58.200 0.094 0.000 1.031 136 S CB 0.229 63.473 63.200 0.073 0.000 0.892 136 S HN 0.617 nan 8.310 nan 0.000 0.529 137 D N 2.567 123.008 120.400 0.067 0.000 2.329 137 D HA 0.186 4.826 4.640 -0.001 0.000 0.246 137 D C 1.204 177.533 176.300 0.049 0.000 1.111 137 D CA -0.596 53.433 54.000 0.049 0.000 0.941 137 D CB 0.398 41.233 40.800 0.059 0.000 1.169 137 D HN 0.441 nan 8.370 nan 0.000 0.441 138 L N -0.300 120.938 121.223 0.024 0.000 2.217 138 L HA -0.121 4.218 4.340 -0.001 0.000 0.211 138 L C 2.301 179.246 176.870 0.126 0.000 1.107 138 L CA 0.790 55.664 54.840 0.056 0.000 0.783 138 L CB -0.413 41.601 42.059 -0.075 0.000 0.919 138 L HN 0.550 nan 8.230 nan 0.000 0.442 139 Q N 0.890 120.745 119.800 0.091 0.000 2.084 139 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 139 Q C 2.067 178.155 176.000 0.147 0.000 0.978 139 Q CA 1.742 57.623 55.803 0.130 0.000 0.844 139 Q CB 0.028 28.841 28.738 0.124 0.000 0.898 139 Q HN 0.309 nan 8.270 nan 0.000 0.426 140 K N -0.376 120.088 120.400 0.107 0.000 2.026 140 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 140 K C 2.122 178.769 176.600 0.079 0.000 1.048 140 K CA 1.572 57.907 56.287 0.081 0.000 0.929 140 K CB -0.234 32.307 32.500 0.068 0.000 0.713 140 K HN 0.264 nan 8.250 nan 0.000 0.439 141 I N 0.024 120.663 120.570 0.115 0.000 2.252 141 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 141 I C 2.386 178.580 176.117 0.129 0.000 1.102 141 I CA 1.062 62.447 61.300 0.142 0.000 1.385 141 I CB -0.299 37.815 38.000 0.190 0.000 1.064 141 I HN 0.118 nan 8.210 nan 0.000 0.414 142 Y N 1.948 122.187 120.300 -0.102 0.000 2.114 142 Y HA -0.283 4.267 4.550 -0.001 0.000 0.284 142 Y C 2.435 178.168 175.900 -0.279 0.000 1.143 142 Y CA 1.835 59.630 58.100 -0.508 0.000 1.135 142 Y CB -0.327 37.777 38.460 -0.594 0.000 0.980 142 Y HN 0.153 nan 8.280 nan 0.000 0.499 143 E N -0.256 119.858 120.200 -0.143 0.000 2.110 143 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 143 E C 2.244 178.753 176.600 -0.151 0.000 0.988 143 E CA 0.918 57.211 56.400 -0.177 0.000 0.804 143 E CB -0.305 29.377 29.700 -0.030 0.000 0.745 143 E HN 0.569 nan 8.360 nan 0.000 0.458 144 A N 1.175 123.945 122.820 -0.083 0.000 2.066 144 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 144 A C 1.708 179.249 177.584 -0.073 0.000 1.157 144 A CA 0.944 52.949 52.037 -0.053 0.000 0.670 144 A CB -0.111 18.885 19.000 -0.008 0.000 0.804 144 A HN 0.061 nan 8.150 nan 0.000 0.453 145 N N -0.418 118.211 118.700 -0.119 0.000 2.376 145 N HA 0.338 5.078 4.740 -0.001 0.000 0.249 145 N C 0.340 175.732 175.510 -0.197 0.000 1.140 145 N CA 0.599 53.582 53.050 -0.112 0.000 0.870 145 N CB -0.306 38.156 38.487 -0.042 0.000 1.124 145 N HN 0.570 nan 8.380 nan 0.000 0.505 146 A N 1.026 123.716 122.820 -0.216 0.000 2.791 146 A HA -0.256 4.063 4.320 -0.001 0.000 0.292 146 A C 0.530 177.892 177.584 -0.370 0.000 1.487 146 A CA 1.114 53.015 52.037 -0.227 0.000 0.760 146 A CB -2.286 16.633 19.000 -0.136 0.000 1.031 146 A HN 0.520 nan 8.150 nan 0.000 0.503 147 K N -2.304 117.693 120.400 -0.672 0.000 3.096 147 K HA -0.221 4.098 4.320 -0.001 0.000 0.266 147 K C -0.146 175.895 176.600 -0.932 0.000 1.043 147 K CA 1.522 57.051 56.287 -1.263 0.000 0.758 147 K CB -0.797 31.260 32.500 -0.738 0.000 1.260 147 K HN 0.756 nan 8.250 nan 0.000 0.481 148 R N 0.002 120.110 120.500 -0.653 0.000 2.626 148 R HA 0.498 4.838 4.340 -0.001 0.000 0.274 148 R C -0.943 175.316 176.300 -0.068 0.000 1.031 148 R CA -0.643 55.348 56.100 -0.181 0.000 0.898 148 R CB 0.951 31.211 30.300 -0.067 0.000 1.222 148 R HN -0.056 nan 8.270 nan 0.000 0.455 149 F N 0.220 120.285 119.950 0.192 0.000 2.551 149 F HA 0.358 4.884 4.527 -0.001 0.000 0.316 149 F C 0.905 176.775 175.800 0.117 0.000 1.089 149 F CA -1.006 57.070 58.000 0.126 0.000 0.915 149 F CB 1.900 40.960 39.000 0.100 0.000 1.186 149 F HN 0.493 nan 8.300 nan 0.000 0.456 150 S N 2.229 118.090 115.700 0.268 0.000 2.589 150 S HA 0.238 4.708 4.470 -0.001 0.000 0.265 150 S C 1.444 176.136 174.600 0.153 0.000 1.342 150 S CA -0.530 57.769 58.200 0.165 0.000 1.005 150 S CB 0.951 64.211 63.200 0.100 0.000 0.909 150 S HN 0.799 nan 8.310 nan 0.000 0.555 151 R N 0.909 121.482 120.500 0.122 0.000 2.103 151 R HA -0.177 4.163 4.340 -0.001 0.000 0.242 151 R C 2.189 178.527 176.300 0.064 0.000 1.142 151 R CA 1.935 58.093 56.100 0.098 0.000 0.960 151 R CB -0.408 29.931 30.300 0.066 0.000 0.858 151 R HN 0.772 nan 8.270 nan 0.000 0.439 152 K N -0.295 120.132 120.400 0.044 0.000 2.032 152 K HA -0.092 4.228 4.320 -0.001 0.000 0.209 152 K C 1.787 178.384 176.600 -0.006 0.000 1.048 152 K CA 2.410 58.708 56.287 0.017 0.000 0.927 152 K CB -0.549 31.957 32.500 0.011 0.000 0.712 152 K HN 0.118 nan 8.250 nan 0.000 0.441 153 T N 0.260 114.801 114.554 -0.021 0.000 2.708 153 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 153 T C 1.836 176.467 174.700 -0.115 0.000 1.037 153 T CA 1.630 63.656 62.100 -0.123 0.000 1.146 153 T CB -0.347 68.403 68.868 -0.197 0.000 0.865 153 T HN 0.016 nan 8.240 nan 0.000 0.435 154 V N 1.469 121.400 119.914 0.028 0.000 2.343 154 V HA -0.120 4.000 4.120 -0.001 0.000 0.247 154 V C 2.487 178.639 176.094 0.097 0.000 1.051 154 V CA 1.494 63.889 62.300 0.159 0.000 1.036 154 V CB -0.701 31.302 31.823 0.300 0.000 0.654 154 V HN 0.416 nan 8.190 nan 0.000 0.451 155 L N -0.664 120.588 121.223 0.049 0.000 2.056 155 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 155 L C 2.781 179.657 176.870 0.010 0.000 1.078 155 L CA 1.283 56.137 54.840 0.023 0.000 0.749 155 L CB -0.615 41.455 42.059 0.018 0.000 0.901 155 L HN 0.303 nan 8.230 nan 0.000 0.433 156 Q N -0.047 119.747 119.800 -0.009 0.000 2.079 156 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 156 Q C 2.393 178.376 176.000 -0.028 0.000 0.974 156 Q CA 1.442 57.233 55.803 -0.021 0.000 0.840 156 Q CB -0.306 28.407 28.738 -0.041 0.000 0.898 156 Q HN 0.522 nan 8.270 nan 0.000 0.430 157 L N 0.233 121.420 121.223 -0.060 0.000 2.017 157 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 157 L C 2.447 179.329 176.870 0.021 0.000 1.073 157 L CA 1.196 55.995 54.840 -0.067 0.000 0.745 157 L CB -0.453 41.498 42.059 -0.179 0.000 0.894 157 L HN 0.101 nan 8.230 nan 0.000 0.432 158 S N -0.031 115.707 115.700 0.063 0.000 2.382 158 S HA -0.119 4.351 4.470 -0.001 0.000 0.228 158 S C 1.973 176.589 174.600 0.027 0.000 1.027 158 S CA 1.083 59.310 58.200 0.046 0.000 0.991 158 S CB -0.285 62.907 63.200 -0.013 0.000 0.823 158 S HN 0.271 nan 8.310 nan 0.000 0.469 159 L N 0.883 122.119 121.223 0.022 0.000 2.046 159 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 159 L C 2.706 179.579 176.870 0.003 0.000 1.077 159 L CA 0.988 55.844 54.840 0.026 0.000 0.747 159 L CB -0.351 41.722 42.059 0.023 0.000 0.896 159 L HN 0.161 nan 8.230 nan 0.000 0.432 160 R N 0.043 120.533 120.500 -0.015 0.000 2.090 160 R HA -0.009 4.331 4.340 -0.001 0.000 0.228 160 R C 2.136 178.384 176.300 -0.086 0.000 1.110 160 R CA 1.207 57.264 56.100 -0.071 0.000 0.973 160 R CB -0.717 29.572 30.300 -0.020 0.000 0.869 160 R HN 0.377 nan 8.270 nan 0.000 0.440 161 I N 0.780 121.329 120.570 -0.035 0.000 2.315 161 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 161 I C 2.204 178.307 176.117 -0.022 0.000 1.117 161 I CA 0.945 62.226 61.300 -0.033 0.000 1.404 161 I CB -0.260 37.747 38.000 0.012 0.000 1.071 161 I HN 0.021 nan 8.210 nan 0.000 0.419 162 L N 0.260 121.498 121.223 0.025 0.000 2.083 162 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 162 L C 2.096 178.969 176.870 0.005 0.000 1.083 162 L CA 1.198 56.084 54.840 0.077 0.000 0.752 162 L CB -0.662 41.486 42.059 0.148 0.000 0.899 162 L HN 0.291 nan 8.230 nan 0.000 0.433 163 D N 0.249 120.631 120.400 -0.030 0.000 2.097 163 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 163 D C 2.257 178.507 176.300 -0.083 0.000 0.984 163 D CA 1.247 55.224 54.000 -0.038 0.000 0.826 163 D CB -0.077 40.666 40.800 -0.095 0.000 0.973 163 D HN 0.290 nan 8.370 nan 0.000 0.460 164 I N 0.659 121.146 120.570 -0.139 0.000 2.142 164 I HA -0.246 3.923 4.170 -0.001 0.000 0.240 164 I C 2.485 178.524 176.117 -0.130 0.000 1.078 164 I CA 0.806 62.022 61.300 -0.141 0.000 1.343 164 I CB -0.218 37.706 38.000 -0.127 0.000 1.046 164 I HN -0.034 nan 8.210 nan 0.000 0.405 165 L N 0.232 121.340 121.223 -0.191 0.000 2.017 165 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 165 L C 2.641 179.114 176.870 -0.661 0.000 1.073 165 L CA 1.586 56.169 54.840 -0.429 0.000 0.745 165 L CB -0.674 41.216 42.059 -0.281 0.000 0.894 165 L HN 0.326 nan 8.230 nan 0.000 0.432 166 E N -0.235 119.652 120.200 -0.522 0.000 2.058 166 E HA -0.309 4.040 4.350 -0.001 0.000 0.194 166 E C 2.209 178.619 176.600 -0.317 0.000 0.997 166 E CA 1.674 57.608 56.400 -0.777 0.000 0.801 166 E CB -0.261 29.000 29.700 -0.731 0.000 0.746 166 E HN 0.433 nan 8.360 nan 0.000 0.450 167 Y N 1.639 121.701 120.300 -0.397 0.000 2.097 167 Y HA -0.242 4.307 4.550 -0.001 0.000 0.282 167 Y C 2.207 177.932 175.900 -0.292 0.000 1.152 167 Y CA 2.419 60.093 58.100 -0.711 0.000 1.136 167 Y CB -0.359 37.543 38.460 -0.929 0.000 0.975 167 Y HN 0.236 nan 8.280 nan 0.000 0.498 168 I N -2.207 118.333 120.570 -0.051 0.000 2.315 168 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 168 I C 2.045 178.336 176.117 0.290 0.000 1.117 168 I CA 1.942 63.331 61.300 0.148 0.000 1.404 168 I CB -0.967 37.219 38.000 0.310 0.000 1.071 168 I HN 0.245 nan 8.210 nan 0.000 0.419 169 H N 0.881 120.042 119.070 0.151 0.000 2.353 169 H HA -0.060 4.495 4.556 -0.001 0.000 0.300 169 H C 1.802 177.262 175.328 0.219 0.000 1.090 169 H CA 1.030 57.227 56.048 0.247 0.000 1.327 169 H CB 0.103 29.981 29.762 0.194 0.000 1.383 169 H HN 0.362 nan 8.280 nan 0.000 0.508 170 E N 0.613 120.903 120.200 0.149 0.000 2.347 170 E HA -0.088 4.262 4.350 -0.001 0.000 0.196 170 E C 0.489 176.911 176.600 -0.296 0.000 1.008 170 E CA 0.888 57.274 56.400 -0.023 0.000 0.852 170 E CB 0.009 29.699 29.700 -0.018 0.000 0.783 170 E HN 0.657 nan 8.360 nan 0.000 0.505 171 H N 0.245 119.208 119.070 -0.178 0.000 2.503 171 H HA 0.186 4.741 4.556 -0.001 0.000 0.296 171 H C -0.150 175.179 175.328 0.002 0.000 1.097 171 H CA -0.016 55.922 56.048 -0.183 0.000 1.055 171 H CB 0.067 29.584 29.762 -0.409 0.000 1.580 171 H HN 0.089 nan 8.280 nan 0.000 0.546 172 E N -1.705 118.493 120.200 -0.003 0.000 3.496 172 E HA -0.279 4.071 4.350 -0.001 0.000 0.300 172 E C -0.863 175.595 176.600 -0.235 0.000 0.877 172 E CA 0.584 56.801 56.400 -0.305 0.000 1.050 172 E CB -1.557 27.879 29.700 -0.441 0.000 1.532 172 E HN 0.486 nan 8.360 nan 0.000 0.447 173 Y N -0.508 119.954 120.300 0.270 0.000 2.524 173 Y HA 0.534 5.083 4.550 -0.001 0.000 0.344 173 Y C 0.407 176.587 175.900 0.468 0.000 1.012 173 Y CA -0.833 57.474 58.100 0.345 0.000 1.068 173 Y CB 1.744 40.403 38.460 0.330 0.000 1.249 173 Y HN -0.045 nan 8.280 nan 0.000 0.468 174 V N -0.777 119.457 119.914 0.533 0.000 2.769 174 V HA 0.390 4.510 4.120 -0.001 0.000 0.312 174 V C 0.206 176.514 176.094 0.356 0.000 1.061 174 V CA -0.553 61.981 62.300 0.390 0.000 0.931 174 V CB 1.820 33.717 31.823 0.124 0.000 1.010 174 V HN 1.009 nan 8.190 nan 0.000 0.433 175 H N 3.107 122.305 119.070 0.212 0.000 2.329 175 H HA 0.136 4.691 4.556 -0.001 0.000 0.306 175 H C 1.814 177.190 175.328 0.079 0.000 1.062 175 H CA 2.234 58.327 56.048 0.074 0.000 1.364 175 H CB 0.529 30.280 29.762 -0.019 0.000 1.409 175 H HN 1.358 nan 8.280 nan 0.000 0.519 176 G N 0.791 109.729 108.800 0.230 0.000 2.189 176 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.267 176 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.267 176 G C 0.194 175.203 174.900 0.181 0.000 0.975 176 G CA 0.848 46.042 45.100 0.156 0.000 0.644 176 G HN 0.567 nan 8.290 nan 0.000 0.537 177 D N -0.356 120.253 120.400 0.347 0.000 3.078 177 D HA 0.281 4.921 4.640 -0.001 0.000 0.363 177 D C 0.368 176.864 176.300 0.327 0.000 1.391 177 D CA -0.532 53.657 54.000 0.315 0.000 0.754 177 D CB -0.279 40.667 40.800 0.243 0.000 1.238 177 D HN 0.264 nan 8.370 nan 0.000 0.500 178 I N 2.047 122.718 120.570 0.168 0.000 2.533 178 I HA 0.167 4.337 4.170 -0.001 0.000 0.284 178 I C 0.696 176.764 176.117 -0.082 0.000 1.109 178 I CA 0.598 61.861 61.300 -0.063 0.000 1.412 178 I CB 0.385 38.325 38.000 -0.100 0.000 1.396 178 I HN 0.055 nan 8.210 nan 0.000 0.543 179 K N 4.327 124.682 120.400 -0.074 0.000 2.642 179 K HA 0.666 4.985 4.320 -0.001 0.000 0.290 179 K C -0.006 176.632 176.600 0.062 0.000 1.006 179 K CA -0.648 55.558 56.287 -0.134 0.000 0.869 179 K CB 0.989 33.455 32.500 -0.056 0.000 1.499 179 K HN 0.270 nan 8.250 nan 0.000 0.403 180 A N 0.914 123.821 122.820 0.145 0.000 1.978 180 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 180 A C 2.055 179.671 177.584 0.054 0.000 1.170 180 A CA 2.380 54.472 52.037 0.093 0.000 0.636 180 A CB -1.066 17.944 19.000 0.018 0.000 0.810 180 A HN 0.849 nan 8.150 nan 0.000 0.448 181 S N -0.453 115.297 115.700 0.084 0.000 2.481 181 S HA -0.044 4.426 4.470 -0.001 0.000 0.231 181 S C 1.135 175.774 174.600 0.065 0.000 0.996 181 S CA 1.043 59.294 58.200 0.084 0.000 0.942 181 S CB -0.337 62.929 63.200 0.111 0.000 0.768 181 S HN 0.511 nan 8.310 nan 0.000 0.520 182 N N 0.875 119.604 118.700 0.048 0.000 2.230 182 N HA 0.360 5.099 4.740 -0.001 0.000 0.202 182 N C -0.871 174.619 175.510 -0.032 0.000 1.119 182 N CA 0.104 53.166 53.050 0.021 0.000 0.851 182 N CB 0.359 38.863 38.487 0.028 0.000 0.990 182 N HN 0.445 nan 8.380 nan 0.000 0.497 183 L N 1.308 122.514 121.223 -0.029 0.000 2.316 183 L HA 0.435 4.774 4.340 -0.001 0.000 0.280 183 L C -0.955 175.874 176.870 -0.067 0.000 1.006 183 L CA -0.602 54.199 54.840 -0.065 0.000 0.836 183 L CB 1.344 43.359 42.059 -0.074 0.000 1.221 183 L HN -0.244 nan 8.230 nan 0.000 0.418 184 L N 4.020 125.173 121.223 -0.116 0.000 2.334 184 L HA 0.531 4.870 4.340 -0.001 0.000 0.276 184 L C -0.124 176.670 176.870 -0.125 0.000 1.014 184 L CA -0.134 54.641 54.840 -0.110 0.000 0.815 184 L CB 1.877 43.865 42.059 -0.119 0.000 1.268 184 L HN 0.388 nan 8.230 nan 0.000 0.428 185 L N 2.482 123.700 121.223 -0.008 0.000 2.418 185 L HA 0.289 4.628 4.340 -0.001 0.000 0.265 185 L C 0.749 177.702 176.870 0.139 0.000 1.143 185 L CA -0.455 54.408 54.840 0.038 0.000 0.809 185 L CB 0.473 42.545 42.059 0.021 0.000 1.124 185 L HN 0.645 nan 8.230 nan 0.000 0.456 186 N N 0.913 119.712 118.700 0.166 0.000 2.454 186 N HA -0.156 4.584 4.740 -0.001 0.000 0.260 186 N C 0.669 176.291 175.510 0.188 0.000 1.218 186 N CA 0.272 53.454 53.050 0.220 0.000 0.904 186 N CB 0.573 39.158 38.487 0.164 0.000 1.065 186 N HN 0.535 nan 8.380 nan 0.000 0.462 187 Y N 4.376 124.728 120.300 0.086 0.000 2.207 187 Y HA -0.226 4.323 4.550 -0.001 0.000 0.287 187 Y C 2.102 178.008 175.900 0.011 0.000 1.156 187 Y CA 1.715 59.835 58.100 0.034 0.000 1.182 187 Y CB 0.119 38.575 38.460 -0.007 0.000 0.979 187 Y HN 0.477 nan 8.280 nan 0.000 0.521 188 K N -0.564 119.816 120.400 -0.033 0.000 2.284 188 K HA 0.109 4.428 4.320 -0.001 0.000 0.198 188 K C 0.205 176.758 176.600 -0.078 0.000 1.048 188 K CA 0.623 56.848 56.287 -0.104 0.000 0.987 188 K CB -0.275 32.213 32.500 -0.020 0.000 0.800 188 K HN 0.262 nan 8.250 nan 0.000 0.486 189 N N 0.555 119.232 118.700 -0.039 0.000 2.531 189 N HA 0.246 4.985 4.740 -0.001 0.000 0.268 189 N C -2.652 172.824 175.510 -0.057 0.000 1.023 189 N CA -2.206 50.811 53.050 -0.054 0.000 0.896 189 N CB 2.097 40.545 38.487 -0.064 0.000 1.233 189 N HN -0.055 nan 8.380 nan 0.000 0.512 190 P HA 0.129 nan 4.420 nan 0.000 0.245 190 P C -0.231 177.021 177.300 -0.080 0.000 1.212 190 P CA 0.501 63.566 63.100 -0.060 0.000 0.774 190 P CB 0.592 32.258 31.700 -0.057 0.000 0.999 191 D N -0.617 119.724 120.400 -0.098 0.000 2.369 191 D HA 0.080 4.720 4.640 -0.001 0.000 0.211 191 D C 0.438 176.633 176.300 -0.173 0.000 1.077 191 D CA 0.374 54.308 54.000 -0.110 0.000 0.842 191 D CB 0.477 41.227 40.800 -0.082 0.000 0.947 191 D HN 0.323 nan 8.370 nan 0.000 0.509 192 Q N 0.948 120.599 119.800 -0.249 0.000 2.357 192 Q HA 0.412 4.751 4.340 -0.001 0.000 0.266 192 Q C -0.904 175.006 176.000 -0.150 0.000 1.021 192 Q CA -0.407 55.075 55.803 -0.535 0.000 0.784 192 Q CB 3.291 31.529 28.738 -0.833 0.000 1.243 192 Q HN -0.110 nan 8.270 nan 0.000 0.465 193 V N 3.975 123.880 119.914 -0.016 0.000 2.532 193 V HA 0.489 4.608 4.120 -0.001 0.000 0.295 193 V C -1.545 174.573 176.094 0.040 0.000 1.041 193 V CA -0.322 62.000 62.300 0.036 0.000 0.926 193 V CB 0.895 32.690 31.823 -0.047 0.000 0.992 193 V HN 0.637 nan 8.190 nan 0.000 0.457 194 Y N 4.962 125.159 120.300 -0.172 0.000 2.446 194 Y HA 0.598 5.147 4.550 -0.001 0.000 0.345 194 Y C -0.263 175.502 175.900 -0.225 0.000 0.984 194 Y CA -0.776 57.188 58.100 -0.227 0.000 1.058 194 Y CB 2.042 40.114 38.460 -0.646 0.000 1.220 194 Y HN 0.590 nan 8.280 nan 0.000 0.455 195 L N 5.323 126.554 121.223 0.014 0.000 2.264 195 L HA 0.715 5.055 4.340 -0.001 0.000 0.289 195 L C -0.494 176.417 176.870 0.068 0.000 1.044 195 L CA -0.471 54.335 54.840 -0.056 0.000 0.807 195 L CB 0.406 42.370 42.059 -0.159 0.000 1.192 195 L HN 0.485 nan 8.230 nan 0.000 0.425 196 V N 1.502 121.416 119.914 0.000 0.000 3.234 196 V HA 0.724 4.844 4.120 -0.001 0.000 0.317 196 V C -0.554 175.497 176.094 -0.071 0.000 1.147 196 V CA -0.725 61.650 62.300 0.124 0.000 1.037 196 V CB 1.549 33.496 31.823 0.206 0.000 1.148 196 V HN 0.844 nan 8.190 nan 0.000 0.455 197 D N -0.216 120.178 120.400 -0.010 0.000 4.669 197 D HA -0.183 4.457 4.640 -0.001 0.000 0.240 197 D C -1.005 174.994 176.300 -0.502 0.000 1.111 197 D CA 0.847 54.790 54.000 -0.095 0.000 1.179 197 D CB -1.046 39.730 40.800 -0.039 0.000 0.750 197 D HN 0.822 nan 8.370 nan 0.000 0.360 198 Y N 0.520 120.738 120.300 -0.137 0.000 2.660 198 Y HA 0.382 4.932 4.550 -0.001 0.000 0.254 198 Y C 2.103 177.890 175.900 -0.187 0.000 1.176 198 Y CA 0.021 57.898 58.100 -0.371 0.000 1.195 198 Y CB 1.028 39.028 38.460 -0.767 0.000 1.190 198 Y HN 0.395 nan 8.280 nan 0.000 0.535 199 G N 0.141 108.935 108.800 -0.011 0.000 2.448 199 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.219 199 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.219 199 G C 1.010 175.907 174.900 -0.006 0.000 1.127 199 G CA 0.816 45.930 45.100 0.023 0.000 0.766 199 G HN 0.399 nan 8.290 nan 0.000 0.552 200 L N 0.500 121.673 121.223 -0.084 0.000 3.168 200 L HA 0.474 4.814 4.340 -0.001 0.000 0.277 200 L C 1.156 178.034 176.870 0.013 0.000 1.245 200 L CA -0.683 54.128 54.840 -0.048 0.000 1.035 200 L CB 0.656 42.588 42.059 -0.212 0.000 1.399 200 L HN 0.164 nan 8.230 nan 0.000 0.580 201 A N -0.119 122.697 122.820 -0.007 0.000 2.406 201 A HA 0.255 4.575 4.320 -0.001 0.000 0.243 201 A C -1.153 176.629 177.584 0.331 0.000 1.082 201 A CA 0.368 52.456 52.037 0.085 0.000 0.786 201 A CB 0.173 19.188 19.000 0.024 0.000 1.029 201 A HN 0.267 nan 8.150 nan 0.000 0.495 202 Y N 0.370 120.814 120.300 0.240 0.000 2.406 202 Y HA 0.488 5.037 4.550 -0.001 0.000 0.340 202 Y C 0.287 176.234 175.900 0.079 0.000 0.975 202 Y CA -0.801 57.399 58.100 0.166 0.000 1.056 202 Y CB 1.429 39.956 38.460 0.112 0.000 1.210 202 Y HN 0.707 nan 8.280 nan 0.000 0.448 203 R N 5.893 125.932 120.500 -0.768 0.000 2.608 203 R HA 0.081 4.421 4.340 -0.001 0.000 0.277 203 R C -0.028 175.646 176.300 -1.043 0.000 1.341 203 R CA -0.068 55.417 56.100 -1.025 0.000 1.199 203 R CB -0.241 29.466 30.300 -0.989 0.000 1.156 203 R HN 0.899 nan 8.270 nan 0.000 0.558 204 Y N 0.148 119.992 120.300 -0.759 0.000 2.439 204 Y HA 0.049 4.598 4.550 -0.001 0.000 0.292 204 Y C 0.801 176.380 175.900 -0.535 0.000 1.130 204 Y CA -0.115 57.662 58.100 -0.538 0.000 1.254 204 Y CB 0.146 38.410 38.460 -0.327 0.000 1.000 204 Y HN 0.273 nan 8.280 nan 0.000 0.554 205 C N 4.621 123.149 119.300 -1.287 0.000 3.290 205 C HA 0.454 4.913 4.460 -0.001 0.000 0.206 205 C C -2.506 172.132 174.990 -0.586 0.000 1.639 205 C CA -2.278 56.155 59.018 -0.974 0.000 1.408 205 C CB -1.119 25.833 27.740 -1.313 0.000 2.197 205 C HN 0.246 nan 8.230 nan 0.000 0.508 206 P HA 0.160 nan 4.420 nan 0.000 0.271 206 P C 0.135 177.305 177.300 -0.218 0.000 1.226 206 P CA 1.601 64.511 63.100 -0.316 0.000 0.765 206 P CB 0.537 32.083 31.700 -0.256 0.000 0.835 207 E N 2.677 122.765 120.200 -0.185 0.000 2.586 207 E HA -0.248 4.102 4.350 -0.001 0.000 0.259 207 E C 1.028 177.556 176.600 -0.120 0.000 1.107 207 E CA 1.371 57.694 56.400 -0.128 0.000 0.754 207 E CB -2.463 27.183 29.700 -0.091 0.000 1.335 207 E HN 0.970 nan 8.360 nan 0.000 0.411 208 G N -1.504 107.200 108.800 -0.159 0.000 2.148 208 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.254 208 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.254 208 G C 0.309 175.153 174.900 -0.094 0.000 0.981 208 G CA 0.305 45.329 45.100 -0.127 0.000 0.670 208 G HN 0.431 nan 8.290 nan 0.000 0.528 209 V N 2.180 122.027 119.914 -0.111 0.000 2.333 209 V HA 0.362 4.482 4.120 -0.001 0.000 0.274 209 V C 0.753 176.816 176.094 -0.052 0.000 1.028 209 V CA -1.318 60.953 62.300 -0.049 0.000 0.851 209 V CB 1.282 33.083 31.823 -0.036 0.000 1.000 209 V HN 0.395 nan 8.190 nan 0.000 0.456 210 H N 5.650 124.690 119.070 -0.051 0.000 2.848 210 H HA 0.168 4.723 4.556 -0.001 0.000 0.341 210 H C 0.202 175.572 175.328 0.070 0.000 1.060 210 H CA -0.016 56.034 56.048 0.004 0.000 1.444 210 H CB 0.863 30.672 29.762 0.079 0.000 1.446 210 H HN 0.472 nan 8.280 nan 0.000 0.583 211 K N 2.941 123.483 120.400 0.236 0.000 2.412 211 K HA 0.153 4.472 4.320 -0.001 0.000 0.281 211 K C 0.076 177.003 176.600 0.544 0.000 1.027 211 K CA -0.263 56.220 56.287 0.327 0.000 0.989 211 K CB 0.656 33.348 32.500 0.321 0.000 0.935 211 K HN 0.621 nan 8.250 nan 0.000 0.475 212 A N 3.274 126.301 122.820 0.345 0.000 2.425 212 A HA -0.040 4.280 4.320 -0.001 0.000 0.242 212 A C -0.342 177.408 177.584 0.276 0.000 1.077 212 A CA -0.192 52.022 52.037 0.296 0.000 0.781 212 A CB -0.101 18.997 19.000 0.164 0.000 1.020 212 A HN 0.671 nan 8.150 nan 0.000 0.494 213 Y N 1.589 121.888 120.300 -0.002 0.000 2.783 213 Y HA 0.331 4.881 4.550 -0.001 0.000 0.359 213 Y C 0.486 176.257 175.900 -0.216 0.000 1.220 213 Y CA 1.174 59.031 58.100 -0.405 0.000 1.649 213 Y CB -0.716 37.458 38.460 -0.476 0.000 1.273 213 Y HN 1.042 nan 8.280 nan 0.000 0.506 214 A N 3.710 126.254 122.820 -0.460 0.000 2.441 214 A HA 0.678 4.997 4.320 -0.001 0.000 0.295 214 A C -1.356 176.094 177.584 -0.224 0.000 0.992 214 A CA -0.636 51.213 52.037 -0.313 0.000 0.603 214 A CB -0.542 18.389 19.000 -0.116 0.000 1.385 214 A HN 1.117 nan 8.150 nan 0.000 0.470 215 A N 0.272 122.991 122.820 -0.167 0.000 2.407 215 A HA 0.528 4.848 4.320 -0.001 0.000 0.248 215 A C -0.111 177.438 177.584 -0.058 0.000 1.082 215 A CA 0.288 52.252 52.037 -0.122 0.000 0.785 215 A CB 0.110 19.050 19.000 -0.099 0.000 1.020 215 A HN 0.704 nan 8.150 nan 0.000 0.489 216 D N 2.124 122.490 120.400 -0.057 0.000 2.274 216 D HA 0.344 4.984 4.640 -0.001 0.000 0.239 216 D C -1.738 174.573 176.300 0.018 0.000 1.104 216 D CA -1.485 52.528 54.000 0.021 0.000 0.840 216 D CB 1.541 42.386 40.800 0.076 0.000 1.100 216 D HN 0.164 nan 8.370 nan 0.000 0.477 217 P HA -0.060 nan 4.420 nan 0.000 0.221 217 P C 1.073 178.396 177.300 0.037 0.000 1.150 217 P CA 1.158 64.272 63.100 0.024 0.000 0.800 217 P CB 0.307 32.021 31.700 0.023 0.000 0.787 218 K N 0.334 120.771 120.400 0.063 0.000 2.155 218 K HA -0.057 4.263 4.320 -0.001 0.000 0.203 218 K C 1.494 178.145 176.600 0.085 0.000 1.052 218 K CA 0.755 57.087 56.287 0.075 0.000 0.948 218 K CB -0.782 31.778 32.500 0.099 0.000 0.728 218 K HN 0.124 nan 8.250 nan 0.000 0.448 219 R N -0.590 119.960 120.500 0.083 0.000 2.404 219 R HA 0.382 4.722 4.340 -0.001 0.000 0.291 219 R C 0.204 176.523 176.300 0.032 0.000 1.025 219 R CA 0.197 56.337 56.100 0.066 0.000 0.991 219 R CB 1.127 31.436 30.300 0.014 0.000 1.053 219 R HN 0.391 nan 8.270 nan 0.000 0.479 220 C N 2.325 121.658 119.300 0.055 0.000 3.480 220 C HA 0.250 4.710 4.460 -0.001 0.000 0.480 220 C C 0.330 175.365 174.990 0.074 0.000 1.410 220 C CA -0.092 58.956 59.018 0.049 0.000 2.172 220 C CB -0.647 27.126 27.740 0.055 0.000 3.162 220 C HN 0.922 nan 8.230 nan 0.000 0.635 221 H N 1.733 120.795 119.070 -0.014 0.000 2.897 221 H HA 0.182 4.737 4.556 -0.001 0.000 0.347 221 H C 0.334 175.639 175.328 -0.039 0.000 1.068 221 H CA 1.244 57.282 56.048 -0.016 0.000 1.426 221 H CB 0.543 30.301 29.762 -0.007 0.000 1.410 221 H HN 0.387 nan 8.280 nan 0.000 0.597 222 D N 3.551 123.645 120.400 -0.510 0.000 2.501 222 D HA 0.209 4.848 4.640 -0.001 0.000 0.224 222 D C 1.170 177.156 176.300 -0.523 0.000 1.202 222 D CA 0.696 54.456 54.000 -0.400 0.000 0.829 222 D CB 0.340 41.005 40.800 -0.225 0.000 1.023 222 D HN 0.875 nan 8.370 nan 0.000 0.499 223 G N 1.126 109.329 108.800 -0.996 0.000 2.598 223 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.244 223 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.244 223 G C -0.148 174.632 174.900 -0.199 0.000 1.302 223 G CA -0.338 44.493 45.100 -0.449 0.000 0.903 223 G HN 0.147 nan 8.290 nan 0.000 0.575 224 T N 1.038 115.613 114.554 0.034 0.000 2.743 224 T HA 0.423 4.773 4.350 -0.001 0.000 0.292 224 T C 1.745 176.449 174.700 0.007 0.000 0.972 224 T CA 0.387 62.540 62.100 0.089 0.000 0.967 224 T CB 1.523 70.541 68.868 0.252 0.000 0.926 224 T HN 0.821 nan 8.240 nan 0.000 0.459 225 I N 3.464 124.018 120.570 -0.027 0.000 2.143 225 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 225 I C 2.547 178.647 176.117 -0.028 0.000 1.068 225 I CA 1.874 63.166 61.300 -0.012 0.000 1.326 225 I CB -0.040 37.980 38.000 0.032 0.000 1.028 225 I HN 0.768 nan 8.210 nan 0.000 0.412 226 E N -0.542 119.576 120.200 -0.137 0.000 2.204 226 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 226 E C 1.763 178.294 176.600 -0.115 0.000 0.989 226 E CA 1.448 57.769 56.400 -0.132 0.000 0.824 226 E CB -0.615 28.821 29.700 -0.441 0.000 0.756 226 E HN 0.547 nan 8.360 nan 0.000 0.477 227 F N 1.282 121.338 119.950 0.177 0.000 2.720 227 F HA 0.241 4.768 4.527 -0.001 0.000 0.301 227 F C 1.371 177.308 175.800 0.227 0.000 1.103 227 F CA -0.342 57.796 58.000 0.230 0.000 1.291 227 F CB -0.213 38.879 39.000 0.154 0.000 1.086 227 F HN -0.210 nan 8.300 nan 0.000 0.592 228 T N 1.152 115.800 114.554 0.157 0.000 2.855 228 T HA 0.210 4.559 4.350 -0.001 0.000 0.314 228 T C 0.703 175.397 174.700 -0.011 0.000 1.077 228 T CA -0.115 61.973 62.100 -0.020 0.000 1.095 228 T CB 0.390 69.099 68.868 -0.265 0.000 0.987 228 T HN 0.320 nan 8.240 nan 0.000 0.546 229 S N 3.314 119.001 115.700 -0.022 0.000 2.614 229 S HA 0.244 4.713 4.470 -0.001 0.000 0.265 229 S C 1.656 176.258 174.600 0.003 0.000 1.303 229 S CA -0.754 57.481 58.200 0.059 0.000 1.000 229 S CB 0.312 63.540 63.200 0.046 0.000 0.935 229 S HN 0.643 nan 8.310 nan 0.000 0.551 230 I N 0.805 121.456 120.570 0.135 0.000 2.286 230 I HA -0.177 3.993 4.170 -0.001 0.000 0.248 230 I C 1.986 178.171 176.117 0.113 0.000 1.115 230 I CA 1.375 62.774 61.300 0.165 0.000 1.392 230 I CB -0.426 37.650 38.000 0.125 0.000 1.065 230 I HN 0.663 nan 8.210 nan 0.000 0.418 231 D N 1.089 121.549 120.400 0.099 0.000 2.092 231 D HA -0.206 4.433 4.640 -0.001 0.000 0.193 231 D C 2.279 178.578 176.300 -0.002 0.000 0.994 231 D CA 1.816 55.872 54.000 0.093 0.000 0.828 231 D CB -0.237 40.678 40.800 0.192 0.000 0.963 231 D HN 0.377 nan 8.370 nan 0.000 0.450 232 A N 1.035 123.826 122.820 -0.049 0.000 1.902 232 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 232 A C 1.965 179.479 177.584 -0.117 0.000 1.181 232 A CA 1.449 53.410 52.037 -0.127 0.000 0.623 232 A CB -0.844 18.039 19.000 -0.195 0.000 0.818 232 A HN 0.299 nan 8.150 nan 0.000 0.443 233 H N 0.138 119.169 119.070 -0.065 0.000 2.387 233 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 233 H C 1.196 176.479 175.328 -0.075 0.000 1.099 233 H CA 1.548 57.548 56.048 -0.081 0.000 1.315 233 H CB -0.169 29.534 29.762 -0.099 0.000 1.380 233 H HN 0.404 nan 8.280 nan 0.000 0.513 234 N N -0.038 118.697 118.700 0.058 0.000 2.461 234 N HA -0.010 4.730 4.740 -0.001 0.000 0.188 234 N C 1.011 176.477 175.510 -0.073 0.000 1.134 234 N CA 0.824 53.871 53.050 -0.005 0.000 0.878 234 N CB 0.298 38.791 38.487 0.011 0.000 0.972 234 N HN 0.525 nan 8.380 nan 0.000 0.456 235 G N 0.251 109.002 108.800 -0.080 0.000 2.147 235 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.244 235 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.244 235 G C 0.170 174.967 174.900 -0.172 0.000 1.005 235 G CA 0.662 45.697 45.100 -0.108 0.000 0.713 235 G HN 0.351 nan 8.290 nan 0.000 0.515 236 V N -2.625 117.154 119.914 -0.225 0.000 2.850 236 V HA 0.952 5.072 4.120 -0.001 0.000 0.315 236 V C 0.832 176.809 176.094 -0.195 0.000 1.064 236 V CA -0.571 61.542 62.300 -0.312 0.000 0.979 236 V CB 1.546 32.967 31.823 -0.669 0.000 1.039 236 V HN 1.804 nan 8.190 nan 0.000 0.452 237 A N 3.838 126.553 122.820 -0.176 0.000 2.498 237 A HA 0.549 4.869 4.320 -0.001 0.000 0.239 237 A C -1.922 175.619 177.584 -0.072 0.000 1.068 237 A CA -0.864 51.004 52.037 -0.281 0.000 0.766 237 A CB -0.708 18.078 19.000 -0.356 0.000 1.003 237 A HN 0.895 nan 8.150 nan 0.000 0.497 238 P HA 0.213 nan 4.420 nan 0.000 0.271 238 P C -0.161 177.186 177.300 0.078 0.000 1.218 238 P CA 0.083 63.193 63.100 0.016 0.000 0.780 238 P CB 1.228 32.929 31.700 0.003 0.000 0.901 239 S N 2.075 117.743 115.700 -0.054 0.000 2.841 239 S HA 0.446 4.915 4.470 -0.001 0.000 0.318 239 S C 1.237 175.585 174.600 -0.419 0.000 1.127 239 S CA -0.891 57.109 58.200 -0.333 0.000 0.883 239 S CB 1.546 64.386 63.200 -0.600 0.000 1.271 239 S HN 0.276 nan 8.310 nan 0.000 0.567 240 R N 0.820 120.922 120.500 -0.664 0.000 2.091 240 R HA -0.092 4.248 4.340 -0.001 0.000 0.238 240 R C 2.621 178.768 176.300 -0.255 0.000 1.136 240 R CA 1.930 57.611 56.100 -0.698 0.000 0.959 240 R CB -0.536 29.351 30.300 -0.688 0.000 0.856 240 R HN 0.802 nan 8.270 nan 0.000 0.437 241 R N 0.212 120.598 120.500 -0.190 0.000 2.105 241 R HA -0.059 4.281 4.340 -0.001 0.000 0.239 241 R C 2.214 178.488 176.300 -0.045 0.000 1.135 241 R CA 1.658 57.698 56.100 -0.100 0.000 0.967 241 R CB -0.892 29.361 30.300 -0.078 0.000 0.861 241 R HN 0.216 nan 8.270 nan 0.000 0.442 242 G N 1.298 110.081 108.800 -0.028 0.000 2.446 242 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 242 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 242 G C 0.793 175.715 174.900 0.037 0.000 1.168 242 G CA 1.105 46.215 45.100 0.016 0.000 0.771 242 G HN 0.288 nan 8.290 nan 0.000 0.551 243 D N 0.346 120.787 120.400 0.067 0.000 2.123 243 D HA -0.058 4.582 4.640 -0.001 0.000 0.196 243 D C 2.629 179.007 176.300 0.129 0.000 0.992 243 D CA 0.497 54.585 54.000 0.147 0.000 0.833 243 D CB -0.222 40.767 40.800 0.314 0.000 0.954 243 D HN 0.312 nan 8.370 nan 0.000 0.455 244 L N 0.359 121.656 121.223 0.123 0.000 2.156 244 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 244 L C 2.392 179.318 176.870 0.094 0.000 1.095 244 L CA 0.809 55.732 54.840 0.138 0.000 0.770 244 L CB -0.280 41.805 42.059 0.043 0.000 0.914 244 L HN 0.046 nan 8.230 nan 0.000 0.439 245 E N 1.061 121.244 120.200 -0.029 0.000 2.047 245 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 245 E C 2.340 178.747 176.600 -0.321 0.000 0.987 245 E CA 1.093 57.379 56.400 -0.190 0.000 0.799 245 E CB 0.015 29.621 29.700 -0.156 0.000 0.752 245 E HN 0.426 nan 8.360 nan 0.000 0.449 246 I N 1.031 121.551 120.570 -0.083 0.000 2.151 246 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 246 I C 2.594 178.678 176.117 -0.055 0.000 1.080 246 I CA 0.692 62.018 61.300 0.044 0.000 1.339 246 I CB -0.304 37.758 38.000 0.103 0.000 1.039 246 I HN 0.250 nan 8.210 nan 0.000 0.409 247 L N 1.262 122.442 121.223 -0.072 0.000 2.042 247 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 247 L C 2.347 179.066 176.870 -0.253 0.000 1.076 247 L CA 2.256 57.000 54.840 -0.160 0.000 0.749 247 L CB -1.338 40.696 42.059 -0.042 0.000 0.893 247 L HN 0.213 nan 8.230 nan 0.000 0.432 248 G N -1.360 107.361 108.800 -0.132 0.000 2.476 248 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.218 248 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.218 248 G C 1.359 176.207 174.900 -0.086 0.000 1.164 248 G CA 1.190 46.219 45.100 -0.118 0.000 0.768 248 G HN 0.474 nan 8.290 nan 0.000 0.560 249 Y N 0.322 120.651 120.300 0.048 0.000 2.224 249 Y HA -0.057 4.493 4.550 -0.001 0.000 0.289 249 Y C 3.138 178.970 175.900 -0.114 0.000 1.146 249 Y CA -0.095 58.074 58.100 0.114 0.000 1.182 249 Y CB -1.211 37.466 38.460 0.362 0.000 0.983 249 Y HN 0.213 nan 8.280 nan 0.000 0.524 250 C N -0.130 118.979 119.300 -0.319 0.000 2.413 250 C HA -0.246 4.213 4.460 -0.001 0.000 0.276 250 C C 2.883 177.069 174.990 -1.341 0.000 1.236 250 C CA 1.135 59.470 59.018 -1.139 0.000 1.735 250 C CB -1.222 25.656 27.740 -1.436 0.000 2.031 250 C HN 0.552 nan 8.230 nan 0.000 0.474 251 M N 0.077 119.224 119.600 -0.755 0.000 2.080 251 M HA -0.167 4.312 4.480 -0.001 0.000 0.260 251 M C 2.012 178.275 176.300 -0.062 0.000 1.068 251 M CA 1.981 57.097 55.300 -0.307 0.000 1.109 251 M CB -0.536 31.945 32.600 -0.199 0.000 1.342 251 M HN 0.372 nan 8.290 nan 0.000 0.405 252 I N -0.189 120.361 120.570 -0.034 0.000 2.179 252 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 252 I C 2.655 178.749 176.117 -0.037 0.000 1.088 252 I CA 1.389 62.711 61.300 0.035 0.000 1.357 252 I CB -0.433 37.585 38.000 0.029 0.000 1.051 252 I HN 0.317 nan 8.210 nan 0.000 0.409 253 Q N 0.613 120.363 119.800 -0.084 0.000 2.096 253 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 253 Q C 1.944 178.028 176.000 0.141 0.000 0.982 253 Q CA 2.055 57.847 55.803 -0.019 0.000 0.850 253 Q CB -0.277 28.475 28.738 0.022 0.000 0.901 253 Q HN 0.450 nan 8.270 nan 0.000 0.422 254 W N -0.029 121.289 121.300 0.030 0.000 2.418 254 W HA 0.036 4.695 4.660 -0.001 0.000 0.292 254 W C 1.946 178.596 176.519 0.218 0.000 1.213 254 W CA 0.435 57.850 57.345 0.117 0.000 1.283 254 W CB -0.856 28.727 29.460 0.205 0.000 1.119 254 W HN 0.230 nan 8.180 nan 0.000 0.542 255 L N -0.003 121.449 121.223 0.382 0.000 2.109 255 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 255 L C 2.474 179.463 176.870 0.199 0.000 1.086 255 L CA 2.057 57.088 54.840 0.318 0.000 0.760 255 L CB -0.882 41.415 42.059 0.396 0.000 0.910 255 L HN 0.004 nan 8.230 nan 0.000 0.437 256 T N -5.250 109.346 114.554 0.070 0.000 2.990 256 T HA 0.253 4.603 4.350 -0.001 0.000 0.250 256 T C 1.467 176.154 174.700 -0.021 0.000 1.041 256 T CA 0.501 62.584 62.100 -0.030 0.000 1.010 256 T CB 0.870 69.590 68.868 -0.246 0.000 1.003 256 T HN 0.381 nan 8.240 nan 0.000 0.499 257 G N 1.377 110.153 108.800 -0.040 0.000 2.179 257 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.260 257 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.260 257 G C -0.002 174.528 174.900 -0.617 0.000 0.977 257 G CA 0.413 45.363 45.100 -0.251 0.000 0.641 257 G HN 0.801 nan 8.290 nan 0.000 0.533 258 H N -1.462 117.580 119.070 -0.047 0.000 2.990 258 H HA 0.710 5.266 4.556 -0.001 0.000 0.343 258 H C -0.655 174.516 175.328 -0.262 0.000 1.270 258 H CA -0.642 55.324 56.048 -0.137 0.000 1.118 258 H CB 1.592 31.253 29.762 -0.168 0.000 1.861 258 H HN 0.157 nan 8.280 nan 0.000 0.544 259 L N 1.189 122.247 121.223 -0.275 0.000 2.422 259 L HA 0.252 4.592 4.340 -0.001 0.000 0.264 259 L C -1.779 174.600 176.870 -0.819 0.000 0.984 259 L CA -1.906 52.497 54.840 -0.729 0.000 0.819 259 L CB 3.069 44.544 42.059 -0.974 0.000 1.330 259 L HN 0.301 nan 8.230 nan 0.000 0.410 260 P HA -0.159 nan 4.420 nan 0.000 0.217 260 P C 0.691 177.901 177.300 -0.150 0.000 1.148 260 P CA 1.449 64.292 63.100 -0.429 0.000 0.828 260 P CB 0.013 31.536 31.700 -0.294 0.000 0.783 261 W N 0.377 121.683 121.300 0.011 0.000 3.353 261 W HA 0.243 4.903 4.660 -0.001 0.000 0.304 261 W C 1.301 177.890 176.519 0.116 0.000 1.273 261 W CA -0.141 57.249 57.345 0.076 0.000 1.773 261 W CB -1.486 27.881 29.460 -0.155 0.000 1.095 261 W HN 0.074 nan 8.180 nan 0.000 0.676 262 E N 0.489 120.655 120.200 -0.056 0.000 2.333 262 E HA -0.210 4.139 4.350 -0.001 0.000 0.198 262 E C 0.691 177.328 176.600 0.063 0.000 1.007 262 E CA 1.462 57.857 56.400 -0.008 0.000 0.845 262 E CB -0.461 29.184 29.700 -0.093 0.000 0.766 262 E HN 0.190 nan 8.360 nan 0.000 0.507 263 D N 0.561 121.010 120.400 0.083 0.000 2.340 263 D HA 0.013 4.653 4.640 -0.001 0.000 0.220 263 D C 0.065 176.382 176.300 0.029 0.000 1.039 263 D CA 0.371 54.396 54.000 0.042 0.000 0.866 263 D CB 0.144 40.951 40.800 0.011 0.000 0.913 263 D HN 0.085 nan 8.370 nan 0.000 0.523 264 N N 0.208 118.968 118.700 0.101 0.000 2.651 264 N HA 0.145 4.885 4.740 -0.001 0.000 0.277 264 N C 0.712 176.320 175.510 0.163 0.000 1.787 264 N CA -0.047 53.028 53.050 0.041 0.000 0.818 264 N CB 0.217 38.562 38.487 -0.237 0.000 1.316 264 N HN -0.064 nan 8.380 nan 0.000 0.503 265 L N -0.229 121.072 121.223 0.129 0.000 2.465 265 L HA 0.086 4.425 4.340 -0.001 0.000 0.224 265 L C 1.649 178.565 176.870 0.077 0.000 1.145 265 L CA 0.682 55.593 54.840 0.119 0.000 0.834 265 L CB 0.036 42.144 42.059 0.082 0.000 0.944 265 L HN 0.097 nan 8.230 nan 0.000 0.451 266 K N -0.306 120.127 120.400 0.054 0.000 2.444 266 K HA 0.008 4.328 4.320 -0.001 0.000 0.193 266 K C -0.089 176.531 176.600 0.033 0.000 1.024 266 K CA 0.255 56.563 56.287 0.035 0.000 1.077 266 K CB 0.072 32.583 32.500 0.018 0.000 0.833 266 K HN 0.057 nan 8.250 nan 0.000 0.517 267 D N 0.773 121.207 120.400 0.058 0.000 2.432 267 D HA 0.167 4.806 4.640 -0.001 0.000 0.265 267 D C -2.143 174.207 176.300 0.084 0.000 1.160 267 D CA -2.414 51.624 54.000 0.064 0.000 0.911 267 D CB 1.554 42.384 40.800 0.050 0.000 1.052 267 D HN -0.170 nan 8.370 nan 0.000 0.508 268 P HA -0.133 nan 4.420 nan 0.000 0.217 268 P C 1.086 178.302 177.300 -0.140 0.000 1.151 268 P CA 1.220 64.297 63.100 -0.039 0.000 0.828 268 P CB 0.260 31.962 31.700 0.003 0.000 0.788 269 K N -1.008 119.350 120.400 -0.069 0.000 2.147 269 K HA -0.220 4.099 4.320 -0.001 0.000 0.205 269 K C 2.177 178.722 176.600 -0.092 0.000 1.049 269 K CA 1.524 57.757 56.287 -0.091 0.000 0.936 269 K CB -1.831 30.646 32.500 -0.038 0.000 0.722 269 K HN 0.174 nan 8.250 nan 0.000 0.446 270 Y N 1.463 121.686 120.300 -0.129 0.000 2.163 270 Y HA -0.151 4.399 4.550 -0.001 0.000 0.288 270 Y C 1.888 177.695 175.900 -0.155 0.000 1.136 270 Y CA 1.345 59.383 58.100 -0.103 0.000 1.147 270 Y CB -0.116 38.317 38.460 -0.046 0.000 0.987 270 Y HN -0.105 nan 8.280 nan 0.000 0.509 271 V N 1.592 121.283 119.914 -0.372 0.000 2.287 271 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 271 V C 2.585 178.177 176.094 -0.837 0.000 1.053 271 V CA 2.400 64.341 62.300 -0.599 0.000 1.027 271 V CB -0.837 30.767 31.823 -0.366 0.000 0.646 271 V HN 0.415 nan 8.190 nan 0.000 0.447 272 R N 0.181 120.172 120.500 -0.848 0.000 2.073 272 R HA -0.245 4.095 4.340 -0.001 0.000 0.234 272 R C 2.185 178.222 176.300 -0.437 0.000 1.134 272 R CA 2.406 58.057 56.100 -0.749 0.000 0.952 272 R CB -0.549 29.403 30.300 -0.579 0.000 0.850 272 R HN 0.659 nan 8.270 nan 0.000 0.433 273 D N -0.431 119.756 120.400 -0.356 0.000 2.133 273 D HA -0.147 4.493 4.640 -0.001 0.000 0.195 273 D C 1.700 177.820 176.300 -0.299 0.000 0.997 273 D CA 1.937 55.782 54.000 -0.258 0.000 0.840 273 D CB 0.020 40.710 40.800 -0.183 0.000 0.947 273 D HN 0.139 nan 8.370 nan 0.000 0.452 274 S N -0.528 114.921 115.700 -0.419 0.000 2.356 274 S HA -0.134 4.335 4.470 -0.001 0.000 0.223 274 S C 1.813 176.308 174.600 -0.175 0.000 1.032 274 S CA 0.964 58.980 58.200 -0.306 0.000 1.005 274 S CB -0.180 62.895 63.200 -0.209 0.000 0.867 274 S HN 0.293 nan 8.310 nan 0.000 0.449 275 K N 0.639 120.794 120.400 -0.408 0.000 2.057 275 K HA 0.025 4.345 4.320 -0.001 0.000 0.207 275 K C 1.984 178.557 176.600 -0.045 0.000 1.049 275 K CA 1.100 57.205 56.287 -0.305 0.000 0.931 275 K CB -0.299 31.910 32.500 -0.485 0.000 0.714 275 K HN 0.328 nan 8.250 nan 0.000 0.440 276 I N 0.652 121.159 120.570 -0.105 0.000 2.179 276 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 276 I C 2.710 178.802 176.117 -0.041 0.000 1.088 276 I CA 1.157 62.426 61.300 -0.051 0.000 1.357 276 I CB -0.205 37.749 38.000 -0.077 0.000 1.051 276 I HN 0.150 nan 8.210 nan 0.000 0.409 277 R N 0.220 120.652 120.500 -0.113 0.000 2.081 277 R HA -0.208 4.131 4.340 -0.001 0.000 0.235 277 R C 2.314 178.555 176.300 -0.099 0.000 1.131 277 R CA 1.782 57.786 56.100 -0.160 0.000 0.960 277 R CB -0.267 29.850 30.300 -0.306 0.000 0.856 277 R HN 0.242 nan 8.270 nan 0.000 0.436 278 Y N 0.156 120.495 120.300 0.065 0.000 2.457 278 Y HA 0.012 4.561 4.550 -0.001 0.000 0.292 278 Y C 2.416 178.397 175.900 0.135 0.000 1.125 278 Y CA 0.917 59.096 58.100 0.131 0.000 1.254 278 Y CB -0.224 38.378 38.460 0.236 0.000 1.012 278 Y HN 0.090 nan 8.280 nan 0.000 0.555 279 R N 0.378 121.017 120.500 0.231 0.000 2.075 279 R HA -0.148 4.192 4.340 -0.001 0.000 0.226 279 R C 1.978 178.341 176.300 0.105 0.000 1.114 279 R CA 1.416 57.613 56.100 0.162 0.000 0.972 279 R CB -0.016 30.356 30.300 0.121 0.000 0.869 279 R HN 0.151 nan 8.270 nan 0.000 0.437 280 E N 0.776 121.018 120.200 0.071 0.000 2.153 280 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 280 E C -0.284 176.349 176.600 0.056 0.000 0.988 280 E CA 0.990 57.414 56.400 0.041 0.000 0.811 280 E CB 0.051 29.756 29.700 0.009 0.000 0.746 280 E HN 0.153 nan 8.360 nan 0.000 0.466 281 N N -0.317 118.438 118.700 0.091 0.000 2.690 281 N HA 0.163 4.902 4.740 -0.001 0.000 0.255 281 N C -0.087 175.534 175.510 0.186 0.000 1.195 281 N CA -0.121 52.995 53.050 0.110 0.000 0.790 281 N CB 0.072 38.608 38.487 0.083 0.000 1.216 281 N HN 0.035 nan 8.380 nan 0.000 0.528 282 I N 0.906 121.573 120.570 0.161 0.000 2.394 282 I HA -0.153 4.016 4.170 -0.001 0.000 0.251 282 I C 2.155 178.372 176.117 0.167 0.000 1.136 282 I CA 0.977 62.384 61.300 0.179 0.000 1.425 282 I CB 0.058 38.139 38.000 0.136 0.000 1.079 282 I HN 0.505 nan 8.210 nan 0.000 0.425 283 A N 0.733 123.633 122.820 0.134 0.000 1.933 283 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 283 A C 2.505 180.176 177.584 0.145 0.000 1.175 283 A CA 2.178 54.285 52.037 0.117 0.000 0.628 283 A CB -0.770 18.282 19.000 0.087 0.000 0.814 283 A HN 0.523 nan 8.150 nan 0.000 0.444 284 S N -0.561 115.250 115.700 0.185 0.000 2.406 284 S HA -0.080 4.390 4.470 -0.001 0.000 0.228 284 S C 1.823 176.596 174.600 0.289 0.000 1.020 284 S CA 1.219 59.560 58.200 0.235 0.000 0.965 284 S CB -0.506 62.842 63.200 0.246 0.000 0.798 284 S HN 0.432 nan 8.310 nan 0.000 0.488 285 L N 1.047 122.436 121.223 0.277 0.000 2.056 285 L HA 0.109 4.449 4.340 -0.001 0.000 0.207 285 L C 2.411 179.302 176.870 0.035 0.000 1.078 285 L CA 1.711 56.540 54.840 -0.017 0.000 0.749 285 L CB -0.687 41.408 42.059 0.061 0.000 0.901 285 L HN 0.203 nan 8.230 nan 0.000 0.433 286 M N -0.721 118.978 119.600 0.165 0.000 2.132 286 M HA -0.160 4.320 4.480 -0.001 0.000 0.263 286 M C 1.883 178.332 176.300 0.248 0.000 1.065 286 M CA 1.368 56.834 55.300 0.276 0.000 1.122 286 M CB -1.365 31.344 32.600 0.181 0.000 1.365 286 M HN 0.265 nan 8.290 nan 0.000 0.411 287 D N 0.207 120.700 120.400 0.154 0.000 2.144 287 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 287 D C 2.018 178.367 176.300 0.082 0.000 0.978 287 D CA 1.144 55.217 54.000 0.121 0.000 0.833 287 D CB -0.131 40.733 40.800 0.107 0.000 0.961 287 D HN 0.245 nan 8.370 nan 0.000 0.470 288 K N 0.494 120.921 120.400 0.045 0.000 2.062 288 K HA -0.020 4.300 4.320 -0.001 0.000 0.205 288 K C 1.893 178.419 176.600 -0.123 0.000 1.051 288 K CA 1.113 57.384 56.287 -0.027 0.000 0.941 288 K CB -0.356 32.107 32.500 -0.062 0.000 0.719 288 K HN 0.094 nan 8.250 nan 0.000 0.440 289 C N -0.271 118.913 119.300 -0.194 0.000 2.504 289 C HA 0.316 4.776 4.460 -0.001 0.000 0.279 289 C C 0.250 174.910 174.990 -0.551 0.000 1.358 289 C CA -0.532 58.223 59.018 -0.439 0.000 1.747 289 C CB -0.661 26.702 27.740 -0.628 0.000 2.037 289 C HN 0.210 nan 8.230 nan 0.000 0.503 290 F N 1.077 121.020 119.950 -0.012 0.000 2.508 290 F HA 0.505 5.032 4.527 -0.001 0.000 0.325 290 F C -2.293 173.513 175.800 0.010 0.000 1.090 290 F CA -2.766 55.238 58.000 0.008 0.000 0.945 290 F CB 0.193 39.202 39.000 0.016 0.000 1.156 290 F HN -0.193 nan 8.300 nan 0.000 0.463 291 P HA 0.208 nan 4.420 nan 0.000 0.272 291 P C -0.807 176.561 177.300 0.112 0.000 1.223 291 P CA -0.524 62.642 63.100 0.110 0.000 0.784 291 P CB 0.481 32.231 31.700 0.084 0.000 0.923 292 A N 2.459 125.325 122.820 0.077 0.000 2.584 292 A HA 0.294 4.613 4.320 -0.001 0.000 0.239 292 A C 1.410 179.025 177.584 0.052 0.000 1.043 292 A CA 0.736 52.810 52.037 0.061 0.000 0.756 292 A CB -1.513 17.515 19.000 0.046 0.000 0.963 292 A HN 0.911 nan 8.150 nan 0.000 0.511 293 A N 2.284 125.128 122.820 0.041 0.000 3.413 293 A HA -0.195 4.125 4.320 -0.001 0.000 0.268 293 A C 1.047 178.642 177.584 0.018 0.000 1.128 293 A CA 1.619 53.670 52.037 0.023 0.000 1.062 293 A CB -2.155 16.858 19.000 0.022 0.000 1.121 293 A HN 0.927 nan 8.150 nan 0.000 0.895 294 N N -0.434 118.289 118.700 0.039 0.000 2.236 294 N HA 0.447 5.187 4.740 -0.001 0.000 0.196 294 N C 0.377 175.854 175.510 -0.056 0.000 1.114 294 N CA 0.916 53.990 53.050 0.039 0.000 0.859 294 N CB 0.356 38.911 38.487 0.113 0.000 0.982 294 N HN 0.918 nan 8.380 nan 0.000 0.493 295 A N 1.708 124.454 122.820 -0.124 0.000 2.404 295 A HA 0.414 4.734 4.320 -0.001 0.000 0.273 295 A C -2.169 175.159 177.584 -0.427 0.000 1.144 295 A CA -0.903 50.860 52.037 -0.457 0.000 0.806 295 A CB -0.113 18.754 19.000 -0.221 0.000 1.080 295 A HN -0.006 nan 8.150 nan 0.000 0.509 296 P HA 0.226 nan 4.420 nan 0.000 0.276 296 P C 1.178 178.352 177.300 -0.210 0.000 1.253 296 P CA 0.110 63.028 63.100 -0.304 0.000 0.766 296 P CB 1.099 32.639 31.700 -0.267 0.000 0.845 297 G N 3.678 112.409 108.800 -0.115 0.000 2.475 297 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.220 297 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.220 297 G C 1.203 176.088 174.900 -0.025 0.000 1.125 297 G CA 0.448 45.513 45.100 -0.058 0.000 0.755 297 G HN 0.609 nan 8.290 nan 0.000 0.565 298 E N 0.778 120.966 120.200 -0.020 0.000 2.150 298 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 298 E C 2.351 178.982 176.600 0.052 0.000 0.985 298 E CA 0.653 57.066 56.400 0.021 0.000 0.814 298 E CB -0.398 29.312 29.700 0.018 0.000 0.752 298 E HN 0.376 nan 8.360 nan 0.000 0.466 299 I N 2.147 122.720 120.570 0.005 0.000 2.202 299 I HA -0.164 4.005 4.170 -0.001 0.000 0.242 299 I C 2.717 178.901 176.117 0.113 0.000 1.091 299 I CA 1.267 62.591 61.300 0.041 0.000 1.368 299 I CB -1.575 36.423 38.000 -0.003 0.000 1.058 299 I HN 0.145 nan 8.210 nan 0.000 0.410 300 A N 1.136 123.993 122.820 0.062 0.000 1.877 300 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 300 A C 2.656 180.289 177.584 0.083 0.000 1.186 300 A CA 2.788 54.871 52.037 0.078 0.000 0.620 300 A CB -0.938 18.088 19.000 0.042 0.000 0.822 300 A HN 0.418 nan 8.150 nan 0.000 0.443 301 K N -1.124 119.319 120.400 0.071 0.000 2.057 301 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 301 K C 2.027 178.671 176.600 0.074 0.000 1.049 301 K CA 1.753 58.075 56.287 0.059 0.000 0.931 301 K CB -1.333 31.197 32.500 0.049 0.000 0.714 301 K HN 0.717 nan 8.250 nan 0.000 0.440 302 Y N 0.766 121.065 120.300 -0.000 0.000 2.145 302 Y HA -0.211 4.338 4.550 -0.001 0.000 0.286 302 Y C 2.357 178.251 175.900 -0.010 0.000 1.145 302 Y CA 2.242 60.339 58.100 -0.004 0.000 1.148 302 Y CB -0.028 38.431 38.460 -0.001 0.000 0.981 302 Y HN 0.159 nan 8.280 nan 0.000 0.507 303 M N 0.305 120.009 119.600 0.172 0.000 2.117 303 M HA -0.192 4.287 4.480 -0.001 0.000 0.262 303 M C 1.944 178.236 176.300 -0.014 0.000 1.065 303 M CA 1.529 56.879 55.300 0.084 0.000 1.114 303 M CB -1.092 31.600 32.600 0.154 0.000 1.361 303 M HN 0.343 nan 8.290 nan 0.000 0.408 304 E N -0.254 119.946 120.200 0.001 0.000 2.106 304 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 304 E C 2.011 178.574 176.600 -0.062 0.000 0.984 304 E CA 1.480 57.871 56.400 -0.014 0.000 0.806 304 E CB -0.318 29.385 29.700 0.005 0.000 0.750 304 E HN 0.495 nan 8.360 nan 0.000 0.458 305 T N 0.999 115.486 114.554 -0.112 0.000 2.812 305 T HA -0.061 4.289 4.350 -0.001 0.000 0.264 305 T C 2.190 176.772 174.700 -0.196 0.000 1.042 305 T CA 0.901 62.911 62.100 -0.150 0.000 1.140 305 T CB -0.155 68.611 68.868 -0.171 0.000 0.870 305 T HN -0.034 nan 8.240 nan 0.000 0.445 306 V N 1.729 121.474 119.914 -0.280 0.000 2.427 306 V HA -0.124 3.995 4.120 -0.001 0.000 0.248 306 V C 2.501 178.510 176.094 -0.142 0.000 1.051 306 V CA 1.405 63.548 62.300 -0.262 0.000 1.048 306 V CB -0.535 31.078 31.823 -0.351 0.000 0.666 306 V HN 0.436 nan 8.190 nan 0.000 0.456 307 K N 0.033 120.374 120.400 -0.098 0.000 2.147 307 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 307 K C 1.972 178.542 176.600 -0.050 0.000 1.049 307 K CA 1.413 57.672 56.287 -0.048 0.000 0.936 307 K CB -0.160 32.329 32.500 -0.018 0.000 0.722 307 K HN 0.413 nan 8.250 nan 0.000 0.446 308 L N 1.276 122.458 121.223 -0.067 0.000 2.465 308 L HA 0.025 4.364 4.340 -0.001 0.000 0.224 308 L C 0.555 177.383 176.870 -0.070 0.000 1.145 308 L CA -0.028 54.775 54.840 -0.062 0.000 0.834 308 L CB -0.044 41.977 42.059 -0.064 0.000 0.944 308 L HN 0.136 nan 8.230 nan 0.000 0.451 309 L N 0.355 121.528 121.223 -0.084 0.000 2.416 309 L HA 0.080 4.420 4.340 -0.001 0.000 0.272 309 L C 0.002 176.836 176.870 -0.059 0.000 1.161 309 L CA -0.223 54.565 54.840 -0.087 0.000 0.845 309 L CB 0.424 42.415 42.059 -0.114 0.000 1.119 309 L HN -0.010 nan 8.230 nan 0.000 0.464 310 D N 0.415 120.780 120.400 -0.059 0.000 2.354 310 D HA -0.001 4.639 4.640 -0.001 0.000 0.247 310 D C 0.538 176.829 176.300 -0.014 0.000 1.138 310 D CA -0.273 53.705 54.000 -0.038 0.000 0.958 310 D CB 0.789 41.558 40.800 -0.051 0.000 1.144 310 D HN 0.371 nan 8.370 nan 0.000 0.458 311 Y N 0.719 120.963 120.300 -0.094 0.000 2.165 311 Y HA -0.263 4.286 4.550 -0.001 0.000 0.286 311 Y C 2.161 177.994 175.900 -0.113 0.000 1.155 311 Y CA 2.465 60.545 58.100 -0.034 0.000 1.164 311 Y CB -0.199 38.294 38.460 0.055 0.000 0.978 311 Y HN 0.430 nan 8.280 nan 0.000 0.513 312 T N -2.295 112.076 114.554 -0.306 0.000 3.086 312 T HA 0.090 4.440 4.350 -0.001 0.000 0.250 312 T C 0.536 175.067 174.700 -0.282 0.000 1.074 312 T CA -0.214 61.459 62.100 -0.713 0.000 0.988 312 T CB -0.324 68.162 68.868 -0.636 0.000 0.988 312 T HN 0.362 nan 8.240 nan 0.000 0.530 313 E N 2.055 122.159 120.200 -0.159 0.000 2.384 313 E HA 0.100 4.449 4.350 -0.001 0.000 0.266 313 E C -0.110 176.448 176.600 -0.070 0.000 1.012 313 E CA -0.351 55.995 56.400 -0.091 0.000 0.901 313 E CB 0.540 30.187 29.700 -0.089 0.000 0.967 313 E HN 0.326 nan 8.360 nan 0.000 0.435 314 K N 5.908 126.293 120.400 -0.025 0.000 2.349 314 K HA 0.204 4.523 4.320 -0.001 0.000 0.288 314 K C -2.324 174.205 176.600 -0.119 0.000 1.058 314 K CA -1.651 54.635 56.287 -0.001 0.000 0.953 314 K CB 0.588 33.135 32.500 0.078 0.000 0.997 314 K HN 0.256 nan 8.250 nan 0.000 0.477 315 P HA 0.011 nan 4.420 nan 0.000 0.272 315 P C -0.780 176.201 177.300 -0.533 0.000 1.223 315 P CA -0.145 62.653 63.100 -0.503 0.000 0.784 315 P CB 0.521 31.735 31.700 -0.810 0.000 0.923 316 L N 3.153 124.180 121.223 -0.327 0.000 2.389 316 L HA 0.179 4.519 4.340 -0.001 0.000 0.265 316 L C 0.864 177.661 176.870 -0.120 0.000 1.167 316 L CA -0.250 54.499 54.840 -0.151 0.000 1.045 316 L CB -0.513 41.501 42.059 -0.075 0.000 1.351 316 L HN 0.440 nan 8.230 nan 0.000 0.419 317 Y N -0.322 120.010 120.300 0.053 0.000 2.193 317 Y HA -0.272 4.277 4.550 -0.001 0.000 0.285 317 Y C 2.411 178.346 175.900 0.059 0.000 1.166 317 Y CA 0.998 59.140 58.100 0.069 0.000 1.181 317 Y CB -0.022 38.498 38.460 0.100 0.000 0.976 317 Y HN 0.471 nan 8.280 nan 0.000 0.520 318 E N 0.414 120.730 120.200 0.192 0.000 2.110 318 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 318 E C 1.722 178.369 176.600 0.078 0.000 0.988 318 E CA 0.897 57.367 56.400 0.117 0.000 0.804 318 E CB -0.358 29.392 29.700 0.084 0.000 0.745 318 E HN 0.434 nan 8.360 nan 0.000 0.458 319 N N -0.012 118.719 118.700 0.052 0.000 2.188 319 N HA -0.071 4.669 4.740 -0.001 0.000 0.184 319 N C 1.866 177.400 175.510 0.039 0.000 1.018 319 N CA 0.666 53.732 53.050 0.027 0.000 0.858 319 N CB -0.224 38.259 38.487 -0.005 0.000 0.989 319 N HN 0.145 nan 8.380 nan 0.000 0.426 320 L N 0.099 121.353 121.223 0.051 0.000 2.093 320 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 320 L C 2.335 179.297 176.870 0.153 0.000 1.085 320 L CA 0.927 55.827 54.840 0.100 0.000 0.755 320 L CB -0.185 41.938 42.059 0.106 0.000 0.904 320 L HN 0.133 nan 8.230 nan 0.000 0.435 321 R N -0.088 120.490 120.500 0.130 0.000 2.075 321 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 321 R C 1.910 178.257 176.300 0.078 0.000 1.126 321 R CA 1.499 57.663 56.100 0.107 0.000 0.963 321 R CB -0.271 30.087 30.300 0.096 0.000 0.858 321 R HN 0.357 nan 8.270 nan 0.000 0.435 322 D N 0.589 121.028 120.400 0.066 0.000 2.144 322 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 322 D C 1.881 178.211 176.300 0.050 0.000 0.984 322 D CA 1.077 55.106 54.000 0.048 0.000 0.834 322 D CB -0.136 40.687 40.800 0.037 0.000 0.955 322 D HN 0.243 nan 8.370 nan 0.000 0.465 323 I N 0.635 121.244 120.570 0.065 0.000 2.179 323 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 323 I C 2.397 178.556 176.117 0.069 0.000 1.088 323 I CA 0.856 62.200 61.300 0.072 0.000 1.357 323 I CB -0.144 37.918 38.000 0.103 0.000 1.051 323 I HN -0.029 nan 8.210 nan 0.000 0.409 324 L N -0.106 121.165 121.223 0.080 0.000 2.141 324 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 324 L C 2.455 179.346 176.870 0.036 0.000 1.094 324 L CA 1.011 55.882 54.840 0.052 0.000 0.763 324 L CB -0.477 41.611 42.059 0.049 0.000 0.908 324 L HN 0.272 nan 8.230 nan 0.000 0.437 325 L N -0.091 121.155 121.223 0.039 0.000 2.141 325 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 325 L C 3.271 180.155 176.870 0.023 0.000 1.094 325 L CA 1.486 56.343 54.840 0.029 0.000 0.763 325 L CB -0.924 41.152 42.059 0.029 0.000 0.908 325 L HN 0.386 nan 8.230 nan 0.000 0.437 326 Q N 0.219 120.034 119.800 0.024 0.000 2.167 326 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 326 Q C 2.251 178.258 176.000 0.013 0.000 0.970 326 Q CA 1.570 57.384 55.803 0.018 0.000 0.855 326 Q CB -1.473 27.277 28.738 0.019 0.000 0.911 326 Q HN 0.595 nan 8.270 nan 0.000 0.438 327 G N 0.373 109.181 108.800 0.014 0.000 2.408 327 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.217 327 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.217 327 G C 1.667 176.572 174.900 0.007 0.000 1.150 327 G CA 0.985 46.089 45.100 0.006 0.000 0.776 327 G HN 0.504 nan 8.290 nan 0.000 0.542 328 L N -0.098 121.132 121.223 0.012 0.000 2.109 328 L HA 0.051 4.391 4.340 -0.001 0.000 0.207 328 L C 2.773 179.649 176.870 0.010 0.000 1.086 328 L CA 1.153 55.999 54.840 0.011 0.000 0.760 328 L CB -0.218 41.849 42.059 0.012 0.000 0.910 328 L HN 0.170 nan 8.230 nan 0.000 0.437 329 K N 0.339 120.745 120.400 0.010 0.000 2.097 329 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 329 K C 2.130 178.734 176.600 0.007 0.000 1.050 329 K CA 1.202 57.494 56.287 0.008 0.000 0.938 329 K CB -0.044 32.461 32.500 0.009 0.000 0.718 329 K HN 0.271 nan 8.250 nan 0.000 0.442 330 A N 1.545 124.368 122.820 0.005 0.000 1.972 330 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 330 A C 1.911 179.497 177.584 0.003 0.000 1.169 330 A CA 1.523 53.562 52.037 0.002 0.000 0.635 330 A CB -0.624 18.375 19.000 -0.002 0.000 0.810 330 A HN 0.554 nan 8.150 nan 0.000 0.446 331 I N -4.401 116.172 120.570 0.005 0.000 3.810 331 I HA 0.491 4.660 4.170 -0.001 0.000 0.322 331 I C 1.121 177.243 176.117 0.009 0.000 1.288 331 I CA 0.509 61.814 61.300 0.008 0.000 1.143 331 I CB -0.284 37.723 38.000 0.012 0.000 1.012 331 I HN 0.302 nan 8.210 nan 0.000 0.423 332 G N 1.130 109.934 108.800 0.007 0.000 2.153 332 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.252 332 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.252 332 G C 0.269 175.174 174.900 0.007 0.000 0.994 332 G CA 0.509 45.613 45.100 0.007 0.000 0.698 332 G HN 0.612 nan 8.290 nan 0.000 0.521 333 S N -0.924 114.780 115.700 0.008 0.000 2.713 333 S HA 0.989 5.459 4.470 -0.001 0.000 0.296 333 S C 0.305 174.910 174.600 0.008 0.000 1.114 333 S CA 1.234 59.438 58.200 0.007 0.000 0.997 333 S CB 1.507 64.711 63.200 0.007 0.000 1.249 333 S HN 1.689 nan 8.310 nan 0.000 0.534 334 K N 0.462 120.866 120.400 0.008 0.000 2.548 334 K HA 0.473 4.793 4.320 -0.001 0.000 0.282 334 K C -1.662 174.944 176.600 0.010 0.000 1.006 334 K CA -0.431 55.862 56.287 0.009 0.000 0.892 334 K CB 0.312 32.817 32.500 0.009 0.000 1.499 334 K HN 0.658 nan 8.250 nan 0.000 0.433 335 D N 1.624 122.032 120.400 0.013 0.000 2.455 335 D HA 0.117 4.756 4.640 -0.001 0.000 0.234 335 D C -0.169 176.140 176.300 0.015 0.000 1.224 335 D CA 0.058 54.067 54.000 0.015 0.000 0.999 335 D CB 0.414 41.225 40.800 0.018 0.000 1.072 335 D HN 0.505 nan 8.370 nan 0.000 0.514 336 D N 1.752 122.159 120.400 0.012 0.000 2.369 336 D HA 0.139 4.779 4.640 -0.001 0.000 0.211 336 D C 1.517 177.825 176.300 0.014 0.000 1.077 336 D CA 0.156 54.163 54.000 0.012 0.000 0.842 336 D CB -0.213 40.591 40.800 0.006 0.000 0.947 336 D HN 0.410 nan 8.370 nan 0.000 0.509 337 G N -0.061 108.750 108.800 0.019 0.000 2.168 337 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.257 337 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.257 337 G C 0.099 175.001 174.900 0.002 0.000 0.997 337 G CA 0.291 45.407 45.100 0.028 0.000 0.708 337 G HN 0.380 nan 8.290 nan 0.000 0.520 338 K N 0.026 120.419 120.400 -0.011 0.000 2.267 338 K HA 0.558 4.878 4.320 -0.001 0.000 0.282 338 K C 1.699 178.271 176.600 -0.047 0.000 1.078 338 K CA -0.262 56.009 56.287 -0.028 0.000 0.903 338 K CB 1.135 33.622 32.500 -0.021 0.000 1.111 338 K HN 0.350 nan 8.250 nan 0.000 0.475 339 L N 0.897 122.077 121.223 -0.072 0.000 2.313 339 L HA 0.012 4.351 4.340 -0.001 0.000 0.214 339 L C 0.005 176.799 176.870 -0.127 0.000 1.119 339 L CA 0.429 55.197 54.840 -0.120 0.000 0.809 339 L CB -0.223 41.741 42.059 -0.158 0.000 0.933 339 L HN 0.706 nan 8.230 nan 0.000 0.449 340 D N 0.792 121.142 120.400 -0.083 0.000 2.699 340 D HA -0.162 4.478 4.640 -0.001 0.000 0.239 340 D C -0.284 175.979 176.300 -0.063 0.000 1.136 340 D CA 0.789 54.755 54.000 -0.057 0.000 0.668 340 D CB -1.260 39.518 40.800 -0.036 0.000 1.060 340 D HN 0.177 nan 8.370 nan 0.000 0.429 341 L N 0.000 121.177 121.223 -0.077 0.000 2.949 341 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 341 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 341 L CB 0.000 41.995 42.059 -0.106 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502