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 1eg5_1_B DATA FIRST_RESID 2 DATA SEQUENCE RVYFDNNATT RVDDRVLEEX IVFYREKYGN PNSAHGXGIE ANLHXEKARE DATA SEQUENCE KVAKVLGVSP SEIFFTSCAT ESINWILKTV AETFEKRKRT IITTPIEHKA DATA SEQUENCE VLETXKYLSX KGFKVKYVPV DSRGVVKLEE LEKLVDEDTF LVSIXAANNE DATA SEQUENCE VGTIQPVEDV TRIVKKKNKE TLVHVDAVQT IGKIPFSLEK LEVDYASFSA DATA SEQUENCE HKFHGPKGVG ITYIRKGVPI RPLIHGGGQE RGLRSGTQNV PGIVGAARAX DATA SEQUENCE EIAVEELSEA AKHXEKLRSK LVSGLXNLGA HIITPLEISL PNTLSVSFPN DATA SEQUENCE IRGSTLQNLL SGYGIYVSTX XXXXXXXXXX RHVLDAXGVD RRIAQGAIRI DATA SEQUENCE SLCKYNTEEE VDYFLKKIEE ILSFL 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 0.000 176.278 176.300 -0.036 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 2 R CB 0.000 30.370 30.300 0.116 0.000 0.687 3 V N 5.490 125.350 119.914 -0.090 0.000 2.349 3 V HA 0.329 4.449 4.120 0.001 0.000 0.284 3 V C -1.099 174.949 176.094 -0.077 0.000 1.014 3 V CA -0.656 61.527 62.300 -0.196 0.000 0.826 3 V CB 1.144 32.728 31.823 -0.398 0.000 1.009 3 V HN 0.690 nan 8.190 nan 0.000 0.431 4 Y N 5.763 126.094 120.300 0.051 0.000 2.535 4 Y HA 0.510 5.061 4.550 0.001 0.000 0.349 4 Y C -0.159 175.970 175.900 0.382 0.000 0.992 4 Y CA -0.970 57.292 58.100 0.271 0.000 1.248 4 Y CB 0.620 39.252 38.460 0.286 0.000 1.124 4 Y HN 0.570 nan 8.280 nan 0.000 0.520 5 F N 3.975 123.799 119.950 -0.210 0.000 2.928 5 F HA 0.220 4.748 4.527 0.001 0.000 0.337 5 F C 0.362 175.974 175.800 -0.313 0.000 1.259 5 F CA -0.695 57.183 58.000 -0.203 0.000 1.267 5 F CB 0.153 39.057 39.000 -0.161 0.000 0.986 5 F HN 0.479 nan 8.300 nan 0.000 0.507 6 D N -0.740 119.357 120.400 -0.505 0.000 2.895 6 D HA 0.151 4.791 4.640 0.001 0.000 0.350 6 D C 0.837 177.031 176.300 -0.176 0.000 1.389 6 D CA 0.188 53.980 54.000 -0.345 0.000 0.812 6 D CB -0.254 40.347 40.800 -0.331 0.000 1.164 6 D HN 0.053 nan 8.370 nan 0.000 0.455 7 N N -0.494 118.198 118.700 -0.014 0.000 2.453 7 N HA -0.030 4.710 4.740 0.001 0.000 0.183 7 N C 1.294 176.860 175.510 0.092 0.000 1.041 7 N CA 0.655 53.818 53.050 0.188 0.000 0.900 7 N CB -0.001 38.603 38.487 0.196 0.000 0.961 7 N HN 0.299 nan 8.380 nan 0.000 0.443 8 N N -0.261 118.465 118.700 0.043 0.000 2.457 8 N HA 0.033 4.774 4.740 0.001 0.000 0.180 8 N C 1.367 176.909 175.510 0.053 0.000 1.050 8 N CA 0.337 53.402 53.050 0.025 0.000 0.906 8 N CB 0.133 38.628 38.487 0.013 0.000 0.968 8 N HN 0.268 nan 8.380 nan 0.000 0.445 9 A N -0.158 122.725 122.820 0.105 0.000 1.943 9 A HA 0.096 4.417 4.320 0.001 0.000 0.213 9 A C 1.122 178.842 177.584 0.227 0.000 1.181 9 A CA 0.938 53.070 52.037 0.159 0.000 0.653 9 A CB 0.433 19.533 19.000 0.166 0.000 0.833 9 A HN 0.191 nan 8.150 nan 0.000 0.451 10 T N -2.194 112.511 114.554 0.251 0.000 2.774 10 T HA 0.472 4.822 4.350 0.001 0.000 0.325 10 T C -1.162 173.693 174.700 0.258 0.000 1.753 10 T CA 0.117 62.398 62.100 0.301 0.000 1.024 10 T CB 0.862 69.957 68.868 0.379 0.000 1.628 10 T HN 0.759 nan 8.240 nan 0.000 0.497 11 T N 0.164 114.802 114.554 0.141 0.000 2.916 11 T HA 0.717 5.068 4.350 0.001 0.000 0.292 11 T C -0.307 174.446 174.700 0.088 0.000 1.064 11 T CA -0.971 61.187 62.100 0.097 0.000 1.011 11 T CB 1.709 70.475 68.868 -0.170 0.000 1.152 11 T HN 0.761 nan 8.240 nan 0.000 0.510 12 R N 0.970 121.561 120.500 0.153 0.000 2.438 12 R HA 0.500 4.840 4.340 0.001 0.000 0.287 12 R C -0.517 175.921 176.300 0.230 0.000 1.077 12 R CA -0.544 55.623 56.100 0.112 0.000 1.034 12 R CB 0.448 30.795 30.300 0.079 0.000 0.993 12 R HN 0.586 nan 8.270 nan 0.000 0.459 13 V N 4.478 124.471 119.914 0.131 0.000 2.655 13 V HA -0.059 4.061 4.120 0.001 0.000 0.300 13 V C 0.712 176.885 176.094 0.131 0.000 1.044 13 V CA 0.084 62.472 62.300 0.147 0.000 1.095 13 V CB 1.006 32.883 31.823 0.091 0.000 0.952 13 V HN 0.818 nan 8.190 nan 0.000 0.485 14 D N 3.527 124.029 120.400 0.169 0.000 2.455 14 D HA -0.047 4.594 4.640 0.001 0.000 0.241 14 D C 0.853 177.180 176.300 0.046 0.000 1.138 14 D CA -0.200 53.857 54.000 0.095 0.000 0.877 14 D CB 1.103 41.993 40.800 0.150 0.000 1.187 14 D HN 0.573 nan 8.370 nan 0.000 0.451 15 D N 3.710 124.102 120.400 -0.014 0.000 2.190 15 D HA -0.181 4.459 4.640 0.001 0.000 0.200 15 D C 1.821 178.133 176.300 0.021 0.000 0.992 15 D CA 1.064 55.058 54.000 -0.010 0.000 0.854 15 D CB 0.170 40.942 40.800 -0.046 0.000 0.936 15 D HN 0.496 nan 8.370 nan 0.000 0.462 16 R N 0.229 120.749 120.500 0.034 0.000 2.092 16 R HA -0.042 4.299 4.340 0.001 0.000 0.231 16 R C 2.463 178.801 176.300 0.062 0.000 1.119 16 R CA 0.446 56.574 56.100 0.047 0.000 0.970 16 R CB -0.144 30.188 30.300 0.054 0.000 0.864 16 R HN 0.067 nan 8.270 nan 0.000 0.440 17 V N 1.117 121.077 119.914 0.076 0.000 2.307 17 V HA -0.201 3.920 4.120 0.001 0.000 0.245 17 V C 2.113 178.253 176.094 0.077 0.000 1.045 17 V CA 1.348 63.698 62.300 0.084 0.000 1.024 17 V CB -0.412 31.476 31.823 0.109 0.000 0.651 17 V HN 0.216 nan 8.190 nan 0.000 0.449 18 L N 0.413 121.681 121.223 0.075 0.000 2.046 18 L HA -0.179 4.161 4.340 0.001 0.000 0.208 18 L C 2.421 179.342 176.870 0.085 0.000 1.077 18 L CA 2.241 57.131 54.840 0.083 0.000 0.747 18 L CB -0.782 41.316 42.059 0.065 0.000 0.896 18 L HN 0.451 nan 8.230 nan 0.000 0.432 19 E N -0.380 119.858 120.200 0.064 0.000 2.038 19 E HA -0.196 4.155 4.350 0.001 0.000 0.195 19 E C 0.801 177.442 176.600 0.068 0.000 1.000 19 E CA 0.976 57.409 56.400 0.055 0.000 0.803 19 E CB -0.110 29.613 29.700 0.038 0.000 0.750 19 E HN 0.630 nan 8.360 nan 0.000 0.448 23 V N 1.490 121.388 119.914 -0.026 0.000 2.332 23 V HA -0.252 3.869 4.120 0.001 0.000 0.248 23 V C 2.013 177.848 176.094 -0.431 0.000 1.055 23 V CA 2.386 64.529 62.300 -0.263 0.000 1.038 23 V CB -0.557 30.998 31.823 -0.447 0.000 0.651 23 V HN 0.303 nan 8.190 nan 0.000 0.450 24 F N -1.885 117.996 119.950 -0.115 0.000 2.558 24 F HA 0.025 4.553 4.527 0.001 0.000 0.298 24 F C 1.988 177.755 175.800 -0.054 0.000 1.119 24 F CA 0.834 58.749 58.000 -0.141 0.000 1.451 24 F CB -0.525 38.325 39.000 -0.251 0.000 1.091 24 F HN 0.149 nan 8.300 nan 0.000 0.563 25 Y N -0.566 119.817 120.300 0.138 0.000 2.301 25 Y HA 0.013 4.564 4.550 0.001 0.000 0.295 25 Y C 2.366 178.318 175.900 0.086 0.000 1.119 25 Y CA 0.552 58.716 58.100 0.106 0.000 1.162 25 Y CB -0.047 38.447 38.460 0.057 0.000 1.046 25 Y HN -0.208 nan 8.280 nan 0.000 0.538 26 R N -0.346 120.290 120.500 0.227 0.000 2.128 26 R HA 0.000 4.341 4.340 0.001 0.000 0.211 26 R C 1.371 177.802 176.300 0.219 0.000 1.067 26 R CA 1.360 57.548 56.100 0.148 0.000 1.010 26 R CB 0.086 30.432 30.300 0.077 0.000 0.922 26 R HN 0.397 nan 8.270 nan 0.000 0.457 27 E N 0.037 120.314 120.200 0.128 0.000 2.378 27 E HA 0.082 4.432 4.350 0.001 0.000 0.200 27 E C 0.159 176.678 176.600 -0.134 0.000 0.882 27 E CA 0.154 56.580 56.400 0.044 0.000 1.061 27 E CB 0.515 30.155 29.700 -0.100 0.000 1.049 27 E HN -0.024 nan 8.360 nan 0.000 0.494 28 K N 1.749 121.990 120.400 -0.265 0.000 2.765 28 K HA 0.129 4.450 4.320 0.001 0.000 0.246 28 K C -0.452 176.087 176.600 -0.102 0.000 1.254 28 K CA -0.192 55.912 56.287 -0.304 0.000 1.219 28 K CB 0.046 32.254 32.500 -0.487 0.000 1.747 28 K HN 0.290 nan 8.250 nan 0.000 0.372 29 Y N -1.646 118.668 120.300 0.022 0.000 2.462 29 Y HA 0.261 4.812 4.550 0.001 0.000 0.293 29 Y C 0.800 176.757 175.900 0.095 0.000 1.195 29 Y CA -1.221 56.924 58.100 0.075 0.000 1.276 29 Y CB -0.376 38.127 38.460 0.072 0.000 1.082 29 Y HN 0.093 nan 8.280 nan 0.000 0.514 30 G N 1.319 110.075 108.800 -0.073 0.000 2.636 30 G HA2 -0.042 3.919 3.960 0.001 0.000 0.246 30 G HA3 -0.042 3.919 3.960 0.001 0.000 0.246 30 G C -0.855 174.102 174.900 0.095 0.000 1.216 30 G CA -0.699 44.431 45.100 0.050 0.000 0.854 30 G HN 0.562 nan 8.290 nan 0.000 0.572 31 N N 1.078 119.829 118.700 0.086 0.000 2.430 31 N HA 0.235 4.976 4.740 0.001 0.000 0.265 31 N C -0.978 174.523 175.510 -0.016 0.000 1.100 31 N CA -1.603 51.473 53.050 0.043 0.000 0.961 31 N CB 1.554 40.066 38.487 0.041 0.000 1.075 31 N HN 0.145 nan 8.380 nan 0.000 0.478 32 P HA -0.122 nan 4.420 nan 0.000 0.228 32 P C -0.283 176.995 177.300 -0.036 0.000 1.151 32 P CA 1.134 64.224 63.100 -0.017 0.000 0.770 32 P CB 0.274 31.969 31.700 -0.009 0.000 0.786 33 N N -0.826 117.850 118.700 -0.040 0.000 2.299 33 N HA 0.040 4.781 4.740 0.001 0.000 0.187 33 N C 0.318 175.778 175.510 -0.084 0.000 1.099 33 N CA 0.184 53.209 53.050 -0.043 0.000 0.867 33 N CB 0.124 38.601 38.487 -0.017 0.000 0.974 33 N HN 0.061 nan 8.380 nan 0.000 0.477 34 S N 0.637 116.242 115.700 -0.158 0.000 2.564 34 S HA 0.300 4.770 4.470 0.001 0.000 0.278 34 S C 1.225 175.639 174.600 -0.309 0.000 1.333 34 S CA -0.521 57.503 58.200 -0.294 0.000 1.048 34 S CB 1.663 64.485 63.200 -0.630 0.000 0.900 34 S HN 0.324 nan 8.310 nan 0.000 0.505 35 A N 1.848 124.544 122.820 -0.208 0.000 2.238 35 A HA 0.111 4.431 4.320 0.001 0.000 0.208 35 A C 0.638 178.183 177.584 -0.065 0.000 1.177 35 A CA 0.418 52.391 52.037 -0.106 0.000 0.804 35 A CB -0.737 18.242 19.000 -0.034 0.000 0.823 35 A HN 0.959 nan 8.150 nan 0.000 0.482 36 H N -2.294 116.779 119.070 0.004 0.000 2.534 36 H HA 0.617 5.174 4.556 0.001 0.000 0.364 36 H C 0.994 176.317 175.328 -0.007 0.000 1.328 36 H CA -0.799 55.248 56.048 -0.001 0.000 1.415 36 H CB -0.436 29.326 29.762 -0.001 0.000 1.573 36 H HN 0.082 nan 8.280 nan 0.000 0.601 40 I N 1.606 122.150 120.570 -0.044 0.000 2.394 40 I HA -0.046 4.125 4.170 0.001 0.000 0.251 40 I C 2.468 178.592 176.117 0.012 0.000 1.136 40 I CA 1.810 63.100 61.300 -0.018 0.000 1.425 40 I CB 0.039 38.034 38.000 -0.009 0.000 1.079 40 I HN 0.422 nan 8.210 nan 0.000 0.425 41 E N 1.637 121.863 120.200 0.044 0.000 2.047 41 E HA -0.236 4.115 4.350 0.001 0.000 0.191 41 E C 2.298 179.019 176.600 0.201 0.000 0.987 41 E CA 1.359 57.819 56.400 0.099 0.000 0.799 41 E CB -0.027 29.733 29.700 0.099 0.000 0.752 41 E HN 0.450 nan 8.360 nan 0.000 0.449 42 A N 1.150 124.065 122.820 0.159 0.000 1.877 42 A HA -0.250 4.070 4.320 0.001 0.000 0.216 42 A C 2.003 179.651 177.584 0.107 0.000 1.186 42 A CA 1.832 53.984 52.037 0.193 0.000 0.620 42 A CB -1.000 18.068 19.000 0.113 0.000 0.822 42 A HN 0.440 nan 8.150 nan 0.000 0.443 43 N N -0.527 118.198 118.700 0.040 0.000 2.149 43 N HA -0.169 4.572 4.740 0.001 0.000 0.188 43 N C 1.595 177.098 175.510 -0.011 0.000 1.019 43 N CA 1.490 54.541 53.050 0.003 0.000 0.857 43 N CB -0.288 38.190 38.487 -0.014 0.000 0.997 43 N HN 0.373 nan 8.380 nan 0.000 0.426 44 L N 0.818 122.026 121.223 -0.025 0.000 1.989 44 L HA -0.127 4.213 4.340 0.001 0.000 0.211 44 L C 0.852 177.633 176.870 -0.149 0.000 1.071 44 L CA 1.541 56.313 54.840 -0.112 0.000 0.749 44 L CB -0.925 41.017 42.059 -0.195 0.000 0.890 44 L HN 0.302 nan 8.230 nan 0.000 0.431 48 K N 1.555 121.942 120.400 -0.022 0.000 2.097 48 K HA 0.056 4.376 4.320 0.001 0.000 0.206 48 K C 2.079 178.688 176.600 0.016 0.000 1.049 48 K CA 1.385 57.665 56.287 -0.011 0.000 0.933 48 K CB -0.001 32.487 32.500 -0.020 0.000 0.717 48 K HN 0.103 nan 8.250 nan 0.000 0.442 49 A N 1.634 124.455 122.820 0.001 0.000 1.873 49 A HA -0.177 4.144 4.320 0.001 0.000 0.215 49 A C 2.120 179.799 177.584 0.159 0.000 1.186 49 A CA 1.333 53.380 52.037 0.018 0.000 0.616 49 A CB -0.470 18.452 19.000 -0.131 0.000 0.823 49 A HN 0.204 nan 8.150 nan 0.000 0.442 50 R N -0.091 120.554 120.500 0.242 0.000 2.091 50 R HA -0.196 4.145 4.340 0.001 0.000 0.238 50 R C 1.997 178.355 176.300 0.097 0.000 1.136 50 R CA 1.964 58.237 56.100 0.288 0.000 0.959 50 R CB -0.268 30.164 30.300 0.221 0.000 0.856 50 R HN 0.707 nan 8.270 nan 0.000 0.437 51 E N -0.056 120.177 120.200 0.055 0.000 2.106 51 E HA -0.206 4.145 4.350 0.001 0.000 0.192 51 E C 1.943 178.552 176.600 0.015 0.000 0.984 51 E CA 1.164 57.575 56.400 0.018 0.000 0.806 51 E CB 0.010 29.713 29.700 0.006 0.000 0.750 51 E HN 0.280 nan 8.360 nan 0.000 0.458 52 K N 0.897 121.315 120.400 0.029 0.000 2.057 52 K HA -0.123 4.198 4.320 0.001 0.000 0.206 52 K C 2.025 178.628 176.600 0.005 0.000 1.050 52 K CA 0.991 57.289 56.287 0.018 0.000 0.935 52 K CB 0.089 32.606 32.500 0.029 0.000 0.715 52 K HN -0.050 nan 8.250 nan 0.000 0.439 53 V N 1.319 121.252 119.914 0.031 0.000 2.358 53 V HA -0.214 3.907 4.120 0.001 0.000 0.246 53 V C 2.442 178.501 176.094 -0.057 0.000 1.047 53 V CA 1.942 64.235 62.300 -0.012 0.000 1.035 53 V CB -0.616 31.235 31.823 0.047 0.000 0.658 53 V HN 0.513 nan 8.190 nan 0.000 0.452 54 A N -0.339 122.463 122.820 -0.030 0.000 1.933 54 A HA -0.265 4.056 4.320 0.001 0.000 0.218 54 A C 2.345 179.902 177.584 -0.045 0.000 1.175 54 A CA 2.190 54.206 52.037 -0.035 0.000 0.628 54 A CB -0.464 18.525 19.000 -0.018 0.000 0.814 54 A HN 0.524 nan 8.150 nan 0.000 0.444 55 K N -0.295 120.083 120.400 -0.037 0.000 2.025 55 K HA -0.084 4.236 4.320 0.001 0.000 0.207 55 K C 1.835 178.400 176.600 -0.057 0.000 1.049 55 K CA 1.558 57.821 56.287 -0.039 0.000 0.933 55 K CB -0.275 32.209 32.500 -0.027 0.000 0.714 55 K HN 0.219 nan 8.250 nan 0.000 0.438 56 V N 1.736 121.609 119.914 -0.069 0.000 2.332 56 V HA -0.247 3.874 4.120 0.001 0.000 0.248 56 V C 2.185 178.216 176.094 -0.106 0.000 1.055 56 V CA 1.617 63.864 62.300 -0.089 0.000 1.038 56 V CB -0.296 31.456 31.823 -0.117 0.000 0.651 56 V HN 0.345 nan 8.190 nan 0.000 0.450 57 L N -0.035 121.113 121.223 -0.124 0.000 2.492 57 L HA 0.237 4.578 4.340 0.001 0.000 0.223 57 L C 1.649 178.430 176.870 -0.148 0.000 1.132 57 L CA 0.848 55.605 54.840 -0.138 0.000 0.850 57 L CB -0.498 41.463 42.059 -0.163 0.000 0.966 57 L HN 0.577 nan 8.230 nan 0.000 0.454 58 G N 0.983 109.717 108.800 -0.111 0.000 2.182 58 G HA2 -0.217 3.744 3.960 0.001 0.000 0.248 58 G HA3 -0.217 3.744 3.960 0.001 0.000 0.248 58 G C 0.061 174.908 174.900 -0.087 0.000 1.042 58 G CA 0.301 45.342 45.100 -0.098 0.000 0.775 58 G HN 0.290 nan 8.290 nan 0.000 0.501 59 V N -4.193 115.683 119.914 -0.063 0.000 3.145 59 V HA 0.960 5.080 4.120 0.001 0.000 0.311 59 V C 0.575 176.682 176.094 0.021 0.000 1.238 59 V CA -0.333 61.965 62.300 -0.004 0.000 1.066 59 V CB 1.581 33.429 31.823 0.043 0.000 1.144 59 V HN 0.557 nan 8.190 nan 0.000 0.465 60 S N 1.378 117.112 115.700 0.057 0.000 2.562 60 S HA 0.428 4.899 4.470 0.001 0.000 0.275 60 S C -1.880 172.728 174.600 0.013 0.000 1.281 60 S CA -0.599 57.619 58.200 0.029 0.000 1.045 60 S CB 1.333 64.552 63.200 0.031 0.000 0.962 60 S HN 0.780 nan 8.310 nan 0.000 0.503 61 P HA -0.159 nan 4.420 nan 0.000 0.216 61 P C 1.535 178.772 177.300 -0.104 0.000 1.150 61 P CA 1.236 64.308 63.100 -0.047 0.000 0.843 61 P CB -0.036 31.643 31.700 -0.034 0.000 0.787 62 S N -0.968 114.685 115.700 -0.078 0.000 2.507 62 S HA -0.128 4.342 4.470 0.001 0.000 0.235 62 S C 1.521 176.040 174.600 -0.135 0.000 0.988 62 S CA 0.959 59.089 58.200 -0.116 0.000 0.944 62 S CB -0.957 62.223 63.200 -0.034 0.000 0.762 62 S HN 0.289 nan 8.310 nan 0.000 0.526 63 E N 0.185 120.364 120.200 -0.036 0.000 2.474 63 E HA 0.231 4.582 4.350 0.001 0.000 0.195 63 E C -0.467 176.212 176.600 0.131 0.000 1.039 63 E CA -0.157 56.306 56.400 0.105 0.000 0.881 63 E CB 0.272 30.076 29.700 0.172 0.000 0.970 63 E HN 0.457 nan 8.360 nan 0.000 0.486 64 I N 1.327 121.804 120.570 -0.155 0.000 2.336 64 I HA 0.266 4.437 4.170 0.001 0.000 0.292 64 I C -0.396 175.363 176.117 -0.596 0.000 0.991 64 I CA -0.420 60.756 61.300 -0.207 0.000 1.227 64 I CB 0.117 37.969 38.000 -0.246 0.000 1.366 64 I HN -0.139 nan 8.210 nan 0.000 0.466 65 F N 5.796 125.621 119.950 -0.209 0.000 2.532 65 F HA 0.526 5.054 4.527 0.001 0.000 0.321 65 F C -0.194 175.445 175.800 -0.268 0.000 1.089 65 F CA -0.697 57.230 58.000 -0.122 0.000 0.926 65 F CB 1.560 40.727 39.000 0.278 0.000 1.168 65 F HN 0.141 nan 8.300 nan 0.000 0.459 66 F N 0.957 121.088 119.950 0.302 0.000 2.421 66 F HA 0.635 5.163 4.527 0.001 0.000 0.337 66 F C 0.564 176.467 175.800 0.172 0.000 1.105 66 F CA -0.522 57.602 58.000 0.206 0.000 1.049 66 F CB 1.826 40.888 39.000 0.103 0.000 1.139 66 F HN 0.519 nan 8.300 nan 0.000 0.479 67 T N -2.597 112.159 114.554 0.337 0.000 2.742 67 T HA 0.290 4.640 4.350 0.001 0.000 0.282 67 T C 0.790 175.586 174.700 0.160 0.000 1.025 67 T CA -0.114 62.099 62.100 0.188 0.000 1.020 67 T CB 1.226 70.211 68.868 0.195 0.000 1.317 67 T HN 0.466 nan 8.240 nan 0.000 0.538 68 S N -0.918 114.839 115.700 0.095 0.000 2.496 68 S HA 0.244 4.715 4.470 0.001 0.000 0.224 68 S C 1.008 175.663 174.600 0.092 0.000 0.996 68 S CA 0.076 58.321 58.200 0.076 0.000 0.927 68 S CB -1.534 61.689 63.200 0.038 0.000 0.774 68 S HN 1.528 nan 8.310 nan 0.000 0.524 69 C N -2.624 116.748 119.300 0.120 0.000 3.176 69 C HA 0.826 5.287 4.460 0.001 0.000 0.343 69 C C 1.360 176.439 174.990 0.148 0.000 1.332 69 C CA -0.817 58.281 59.018 0.133 0.000 1.200 69 C CB 0.864 28.663 27.740 0.099 0.000 1.440 69 C HN 0.280 nan 8.230 nan 0.000 0.458 70 A N 0.438 123.341 122.820 0.138 0.000 1.969 70 A HA 0.073 4.394 4.320 0.001 0.000 0.218 70 A C 1.874 179.512 177.584 0.091 0.000 1.169 70 A CA 2.716 54.825 52.037 0.120 0.000 0.635 70 A CB -1.130 17.907 19.000 0.061 0.000 0.810 70 A HN 1.133 nan 8.150 nan 0.000 0.445 71 T N -0.457 114.140 114.554 0.072 0.000 2.746 71 T HA -0.158 4.193 4.350 0.001 0.000 0.267 71 T C 1.856 176.601 174.700 0.076 0.000 1.039 71 T CA 1.525 63.667 62.100 0.070 0.000 1.142 71 T CB -0.180 68.735 68.868 0.078 0.000 0.866 71 T HN 0.732 nan 8.240 nan 0.000 0.444 72 E N 0.730 120.982 120.200 0.087 0.000 2.047 72 E HA -0.122 4.229 4.350 0.001 0.000 0.191 72 E C 2.346 179.047 176.600 0.167 0.000 0.987 72 E CA 1.171 57.624 56.400 0.089 0.000 0.799 72 E CB -0.089 29.649 29.700 0.064 0.000 0.752 72 E HN 0.328 nan 8.360 nan 0.000 0.449 73 S N 0.625 116.455 115.700 0.217 0.000 2.374 73 S HA -0.180 4.290 4.470 0.001 0.000 0.227 73 S C 1.951 176.639 174.600 0.147 0.000 1.037 73 S CA 1.341 59.725 58.200 0.306 0.000 1.024 73 S CB -0.252 63.114 63.200 0.277 0.000 0.861 73 S HN 0.292 nan 8.310 nan 0.000 0.456 74 I N 1.542 122.150 120.570 0.063 0.000 2.252 74 I HA -0.184 3.986 4.170 0.001 0.000 0.245 74 I C 2.083 178.150 176.117 -0.083 0.000 1.102 74 I CA 1.034 62.290 61.300 -0.073 0.000 1.385 74 I CB -0.410 37.592 38.000 0.004 0.000 1.064 74 I HN 0.223 nan 8.210 nan 0.000 0.414 75 N N -0.019 118.686 118.700 0.009 0.000 2.084 75 N HA -0.248 4.492 4.740 0.001 0.000 0.190 75 N C 1.435 176.976 175.510 0.052 0.000 1.030 75 N CA 1.222 54.273 53.050 0.002 0.000 0.849 75 N CB -0.350 38.136 38.487 -0.000 0.000 1.012 75 N HN 0.402 nan 8.380 nan 0.000 0.423 76 W N 1.753 122.981 121.300 -0.121 0.000 2.315 76 W HA -0.097 4.564 4.660 0.002 0.000 0.323 76 W C 1.767 178.177 176.519 -0.182 0.000 1.233 76 W CA 1.209 58.477 57.345 -0.128 0.000 1.267 76 W CB -0.990 28.406 29.460 -0.107 0.000 1.160 76 W HN 0.040 nan 8.180 nan 0.000 0.474 77 I N 0.192 120.570 120.570 -0.320 0.000 2.113 77 I HA -0.376 3.795 4.170 0.001 0.000 0.238 77 I C 2.677 178.501 176.117 -0.488 0.000 1.070 77 I CA 1.803 62.718 61.300 -0.641 0.000 1.332 77 I CB -0.966 36.567 38.000 -0.778 0.000 1.044 77 I HN -0.057 nan 8.210 nan 0.000 0.402 78 L N 0.291 121.285 121.223 -0.382 0.000 2.012 78 L HA -0.253 4.087 4.340 0.001 0.000 0.210 78 L C 2.564 179.339 176.870 -0.159 0.000 1.073 78 L CA 1.733 56.411 54.840 -0.271 0.000 0.748 78 L CB -0.734 41.198 42.059 -0.212 0.000 0.891 78 L HN 0.224 nan 8.230 nan 0.000 0.431 79 K N -0.471 119.880 120.400 -0.083 0.000 2.103 79 K HA -0.118 4.202 4.320 0.001 0.000 0.204 79 K C 2.153 178.758 176.600 0.009 0.000 1.052 79 K CA 1.838 58.125 56.287 -0.001 0.000 0.945 79 K CB -0.244 32.294 32.500 0.062 0.000 0.722 79 K HN 0.480 nan 8.250 nan 0.000 0.443 80 T N -1.442 113.112 114.554 0.001 0.000 2.978 80 T HA -0.013 4.338 4.350 0.001 0.000 0.262 80 T C 2.080 176.769 174.700 -0.019 0.000 1.063 80 T CA 0.511 62.625 62.100 0.024 0.000 1.140 80 T CB -0.336 68.584 68.868 0.087 0.000 0.886 80 T HN -0.117 nan 8.240 nan 0.000 0.470 81 V N 2.251 122.120 119.914 -0.075 0.000 2.343 81 V HA -0.059 4.061 4.120 0.001 0.000 0.247 81 V C 3.286 179.476 176.094 0.160 0.000 1.051 81 V CA 1.683 64.007 62.300 0.040 0.000 1.036 81 V CB -1.430 30.370 31.823 -0.038 0.000 0.654 81 V HN 0.690 nan 8.190 nan 0.000 0.451 82 A N -0.365 122.496 122.820 0.069 0.000 1.883 82 A HA -0.317 4.003 4.320 0.001 0.000 0.217 82 A C 2.281 179.873 177.584 0.014 0.000 1.186 82 A CA 2.180 54.165 52.037 -0.087 0.000 0.624 82 A CB -0.639 18.053 19.000 -0.514 0.000 0.822 82 A HN 0.631 nan 8.150 nan 0.000 0.444 83 E N -0.371 119.853 120.200 0.040 0.000 2.130 83 E HA -0.217 4.133 4.350 0.001 0.000 0.196 83 E C 2.003 178.614 176.600 0.018 0.000 0.998 83 E CA 1.925 58.376 56.400 0.084 0.000 0.806 83 E CB -0.208 29.539 29.700 0.079 0.000 0.738 83 E HN 0.780 nan 8.360 nan 0.000 0.459 84 T N -2.265 112.256 114.554 -0.054 0.000 2.995 84 T HA -0.083 4.267 4.350 0.001 0.000 0.269 84 T C 1.302 175.768 174.700 -0.391 0.000 1.091 84 T CA 0.636 62.609 62.100 -0.212 0.000 1.128 84 T CB -0.303 68.391 68.868 -0.289 0.000 0.891 84 T HN 0.132 nan 8.240 nan 0.000 0.492 85 F N 1.518 121.325 119.950 -0.239 0.000 2.693 85 F HA 0.406 4.933 4.527 0.000 0.000 0.303 85 F C 1.032 176.717 175.800 -0.191 0.000 1.097 85 F CA -0.797 56.990 58.000 -0.355 0.000 1.330 85 F CB -0.088 38.323 39.000 -0.982 0.000 1.067 85 F HN 0.138 nan 8.300 nan 0.000 0.565 86 E N 1.273 121.513 120.200 0.067 0.000 2.442 86 E HA -0.053 4.298 4.350 0.001 0.000 0.262 86 E C 0.636 177.223 176.600 -0.022 0.000 1.004 86 E CA 0.278 56.710 56.400 0.053 0.000 0.928 86 E CB 0.368 30.112 29.700 0.073 0.000 0.937 86 E HN 0.042 nan 8.360 nan 0.000 0.446 87 K N 1.045 121.407 120.400 -0.063 0.000 3.495 87 K HA -0.295 4.025 4.320 0.001 0.000 0.288 87 K C 1.157 177.741 176.600 -0.026 0.000 0.908 87 K CA 2.000 58.256 56.287 -0.053 0.000 1.231 87 K CB -0.928 31.548 32.500 -0.039 0.000 1.399 87 K HN 0.562 nan 8.250 nan 0.000 0.465 88 R N 0.840 121.340 120.500 0.001 0.000 2.033 88 R HA 0.089 4.429 4.340 0.001 0.000 0.219 88 R C 0.616 176.966 176.300 0.082 0.000 1.223 88 R CA 0.615 56.742 56.100 0.047 0.000 0.971 88 R CB -0.016 30.326 30.300 0.070 0.000 0.855 88 R HN -0.099 nan 8.270 nan 0.000 0.452 89 K N -0.054 120.422 120.400 0.127 0.000 2.185 89 K HA 0.304 4.624 4.320 0.001 0.000 0.240 89 K C 0.290 176.997 176.600 0.179 0.000 0.983 89 K CA -0.330 56.045 56.287 0.148 0.000 0.873 89 K CB 1.600 34.190 32.500 0.150 0.000 1.118 89 K HN -0.015 nan 8.250 nan 0.000 0.441 90 R N -0.698 119.997 120.500 0.325 0.000 2.532 90 R HA 0.193 4.534 4.340 0.001 0.000 0.312 90 R C -0.705 175.858 176.300 0.438 0.000 0.923 90 R CA 0.083 56.376 56.100 0.321 0.000 1.115 90 R CB 0.858 31.157 30.300 -0.001 0.000 1.703 90 R HN 0.573 nan 8.270 nan 0.000 0.498 91 T N 1.870 116.604 114.554 0.300 0.000 2.767 91 T HA 0.513 4.863 4.350 0.001 0.000 0.284 91 T C -0.314 174.198 174.700 -0.314 0.000 0.973 91 T CA -0.187 61.928 62.100 0.025 0.000 0.996 91 T CB 1.467 70.324 68.868 -0.019 0.000 0.927 91 T HN 0.086 nan 8.240 nan 0.000 0.456 92 I N 3.711 124.087 120.570 -0.323 0.000 2.509 92 I HA 0.539 4.710 4.170 0.001 0.000 0.293 92 I C -0.553 175.355 176.117 -0.349 0.000 1.020 92 I CA -0.975 60.025 61.300 -0.500 0.000 1.088 92 I CB 2.009 39.730 38.000 -0.464 0.000 1.267 92 I HN 0.426 nan 8.210 nan 0.000 0.430 93 I N 4.325 124.701 120.570 -0.322 0.000 2.433 93 I HA 0.539 4.709 4.170 0.001 0.000 0.292 93 I C 0.013 176.003 176.117 -0.213 0.000 1.001 93 I CA -0.155 60.991 61.300 -0.257 0.000 1.119 93 I CB 2.245 40.138 38.000 -0.179 0.000 1.289 93 I HN 0.602 nan 8.210 nan 0.000 0.438 94 T N 2.563 116.986 114.554 -0.218 0.000 2.598 94 T HA 0.554 4.904 4.350 0.001 0.000 0.289 94 T C -0.839 173.871 174.700 0.016 0.000 1.056 94 T CA -0.233 61.812 62.100 -0.090 0.000 1.088 94 T CB 1.825 70.657 68.868 -0.059 0.000 1.519 94 T HN 0.747 nan 8.240 nan 0.000 0.488 95 T N -0.100 114.528 114.554 0.123 0.000 2.930 95 T HA 0.668 5.019 4.350 0.001 0.000 0.290 95 T C -2.187 172.676 174.700 0.273 0.000 1.052 95 T CA -1.644 60.566 62.100 0.183 0.000 1.017 95 T CB 1.910 70.837 68.868 0.100 0.000 1.137 95 T HN 0.399 nan 8.240 nan 0.000 0.511 96 P HA 0.155 nan 4.420 nan 0.000 0.241 96 P C 1.205 178.599 177.300 0.157 0.000 1.191 96 P CA 0.281 63.437 63.100 0.094 0.000 0.771 96 P CB -0.284 31.416 31.700 -0.001 0.000 0.929 97 I N -4.069 116.585 120.570 0.141 0.000 3.861 97 I HA 0.288 4.458 4.170 0.001 0.000 0.329 97 I C 0.251 176.469 176.117 0.168 0.000 1.321 97 I CA -0.465 60.908 61.300 0.123 0.000 1.126 97 I CB -0.355 37.667 38.000 0.036 0.000 1.018 97 I HN -0.322 nan 8.210 nan 0.000 0.407 98 E N 1.853 122.173 120.200 0.200 0.000 2.408 98 E HA 0.041 4.392 4.350 0.001 0.000 0.259 98 E C -0.498 176.264 176.600 0.270 0.000 1.110 98 E CA -0.062 56.454 56.400 0.193 0.000 0.929 98 E CB 0.647 30.443 29.700 0.160 0.000 0.971 98 E HN 0.392 nan 8.360 nan 0.000 0.438 99 H N 0.909 120.061 119.070 0.136 0.000 2.771 99 H HA 0.013 4.569 4.556 0.001 0.000 0.364 99 H C 1.027 176.410 175.328 0.093 0.000 1.133 99 H CA 0.519 56.650 56.048 0.138 0.000 1.423 99 H CB 0.720 30.533 29.762 0.085 0.000 1.425 99 H HN 0.323 nan 8.280 nan 0.000 0.606 100 K N 2.794 123.014 120.400 -0.299 0.000 2.281 100 K HA -0.192 4.129 4.320 0.001 0.000 0.203 100 K C 2.031 178.670 176.600 0.066 0.000 1.046 100 K CA 1.060 57.255 56.287 -0.154 0.000 0.938 100 K CB -0.066 32.302 32.500 -0.219 0.000 0.737 100 K HN 0.679 nan 8.250 nan 0.000 0.458 101 A N 0.804 123.828 122.820 0.340 0.000 1.908 101 A HA -0.139 4.182 4.320 0.001 0.000 0.218 101 A C 2.318 179.983 177.584 0.135 0.000 1.181 101 A CA 1.534 53.719 52.037 0.247 0.000 0.627 101 A CB -0.469 18.685 19.000 0.256 0.000 0.818 101 A HN 0.083 nan 8.150 nan 0.000 0.445 102 V N -0.072 119.932 119.914 0.150 0.000 2.346 102 V HA -0.155 3.965 4.120 0.001 0.000 0.244 102 V C 2.534 178.676 176.094 0.080 0.000 1.037 102 V CA 1.583 63.943 62.300 0.100 0.000 1.029 102 V CB -0.705 31.195 31.823 0.128 0.000 0.663 102 V HN 0.543 nan 8.190 nan 0.000 0.454 103 L N -0.361 120.904 121.223 0.069 0.000 2.046 103 L HA -0.129 4.211 4.340 0.001 0.000 0.208 103 L C 2.678 179.574 176.870 0.044 0.000 1.077 103 L CA 1.386 56.255 54.840 0.049 0.000 0.747 103 L CB -0.668 41.347 42.059 -0.074 0.000 0.896 103 L HN 0.319 nan 8.230 nan 0.000 0.432 104 E N -0.245 119.969 120.200 0.022 0.000 2.204 104 E HA -0.040 4.311 4.350 0.001 0.000 0.194 104 E C 1.022 177.668 176.600 0.076 0.000 0.989 104 E CA 0.503 56.924 56.400 0.036 0.000 0.824 104 E CB -0.191 29.518 29.700 0.016 0.000 0.756 104 E HN 0.419 nan 8.360 nan 0.000 0.477 108 Y N 2.379 122.706 120.300 0.045 0.000 2.220 108 Y HA 0.053 4.604 4.550 0.001 0.000 0.291 108 Y C 1.611 177.556 175.900 0.075 0.000 1.129 108 Y CA 1.611 59.740 58.100 0.049 0.000 1.161 108 Y CB 0.010 38.490 38.460 0.034 0.000 0.997 108 Y HN 0.079 nan 8.280 nan 0.000 0.522 109 L N -0.369 120.891 121.223 0.061 0.000 2.201 109 L HA -0.136 4.205 4.340 0.001 0.000 0.212 109 L C 1.586 178.527 176.870 0.118 0.000 1.105 109 L CA 0.474 55.315 54.840 0.002 0.000 0.775 109 L CB -0.704 41.328 42.059 -0.045 0.000 0.913 109 L HN 0.083 nan 8.230 nan 0.000 0.440 113 G N 1.245 110.027 108.800 -0.029 0.000 2.192 113 G HA2 -0.194 3.766 3.960 0.001 0.000 0.193 113 G HA3 -0.194 3.766 3.960 0.001 0.000 0.193 113 G C -0.082 174.692 174.900 -0.210 0.000 0.999 113 G CA -0.398 44.622 45.100 -0.133 0.000 0.659 113 G HN 0.055 nan 8.290 nan 0.000 0.503 114 F N 1.005 120.953 119.950 -0.003 0.000 2.380 114 F HA 0.583 5.111 4.527 0.001 0.000 0.325 114 F C 0.954 176.757 175.800 0.004 0.000 1.136 114 F CA -0.170 57.849 58.000 0.032 0.000 1.171 114 F CB 1.110 40.150 39.000 0.067 0.000 1.230 114 F HN -0.076 nan 8.300 nan 0.000 0.554 115 K N 2.329 122.834 120.400 0.176 0.000 2.334 115 K HA 0.502 4.822 4.320 0.001 0.000 0.265 115 K C -1.713 174.892 176.600 0.008 0.000 1.039 115 K CA -0.348 55.978 56.287 0.066 0.000 0.920 115 K CB 0.776 33.295 32.500 0.031 0.000 1.160 115 K HN 0.464 nan 8.250 nan 0.000 0.451 116 V N 5.246 125.135 119.914 -0.041 0.000 2.370 116 V HA 0.297 4.417 4.120 0.001 0.000 0.279 116 V C -0.270 175.631 176.094 -0.321 0.000 1.029 116 V CA -0.740 61.429 62.300 -0.218 0.000 0.870 116 V CB 1.111 32.785 31.823 -0.248 0.000 0.984 116 V HN 0.699 nan 8.190 nan 0.000 0.451 117 K N 4.151 124.331 120.400 -0.366 0.000 2.164 117 K HA 0.615 4.936 4.320 0.001 0.000 0.258 117 K C -1.553 174.788 176.600 -0.433 0.000 0.951 117 K CA -0.626 55.501 56.287 -0.267 0.000 0.844 117 K CB 1.894 34.315 32.500 -0.131 0.000 1.099 117 K HN 0.563 nan 8.250 nan 0.000 0.435 118 Y N 0.817 121.109 120.300 -0.013 0.000 2.334 118 Y HA 0.195 4.746 4.550 0.001 0.000 0.336 118 Y C -0.032 175.863 175.900 -0.007 0.000 0.960 118 Y CA -1.108 56.987 58.100 -0.009 0.000 1.164 118 Y CB 1.242 39.701 38.460 -0.002 0.000 1.155 118 Y HN 0.171 nan 8.280 nan 0.000 0.478 119 V N 6.753 126.727 119.914 0.100 0.000 2.470 119 V HA 0.140 4.260 4.120 0.001 0.000 0.276 119 V C -1.758 174.383 176.094 0.078 0.000 1.040 119 V CA -1.613 60.724 62.300 0.061 0.000 1.008 119 V CB 0.251 32.090 31.823 0.026 0.000 0.990 119 V HN 0.572 nan 8.190 nan 0.000 0.477 120 P HA 0.298 nan 4.420 nan 0.000 0.274 120 P C -0.576 176.744 177.300 0.034 0.000 1.246 120 P CA -0.063 63.066 63.100 0.048 0.000 0.795 120 P CB 1.520 33.240 31.700 0.035 0.000 1.006 121 V N -2.082 117.848 119.914 0.026 0.000 2.881 121 V HA 0.525 4.646 4.120 0.001 0.000 0.316 121 V C 0.084 176.183 176.094 0.009 0.000 1.070 121 V CA -0.954 61.356 62.300 0.017 0.000 0.976 121 V CB 1.232 33.064 31.823 0.015 0.000 1.038 121 V HN 0.594 nan 8.190 nan 0.000 0.446 122 D N 1.542 121.944 120.400 0.004 0.000 2.440 122 D HA 0.212 4.852 4.640 0.001 0.000 0.269 122 D C 1.413 177.712 176.300 -0.003 0.000 1.249 122 D CA 0.212 54.212 54.000 0.001 0.000 1.055 122 D CB 0.380 41.179 40.800 -0.001 0.000 1.104 122 D HN 0.776 nan 8.370 nan 0.000 0.561 123 S N -1.418 114.279 115.700 -0.005 0.000 2.474 123 S HA -0.106 4.365 4.470 0.001 0.000 0.235 123 S C 1.403 175.997 174.600 -0.011 0.000 0.997 123 S CA 0.195 58.390 58.200 -0.007 0.000 0.949 123 S CB -0.292 62.904 63.200 -0.006 0.000 0.766 123 S HN 0.387 nan 8.310 nan 0.000 0.517 124 R N 0.829 121.323 120.500 -0.011 0.000 2.317 124 R HA 0.286 4.627 4.340 0.001 0.000 0.208 124 R C 1.598 177.889 176.300 -0.015 0.000 0.914 124 R CA 0.599 56.690 56.100 -0.014 0.000 1.060 124 R CB -0.741 29.551 30.300 -0.013 0.000 1.015 124 R HN 0.634 nan 8.270 nan 0.000 0.498 125 G N 0.767 109.559 108.800 -0.012 0.000 2.141 125 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 125 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 125 G C 0.040 174.937 174.900 -0.006 0.000 0.982 125 G CA 0.116 45.209 45.100 -0.012 0.000 0.662 125 G HN 0.136 nan 8.290 nan 0.000 0.527 126 V N 1.192 121.104 119.914 -0.004 0.000 2.465 126 V HA 0.541 4.662 4.120 0.001 0.000 0.279 126 V C 1.409 177.505 176.094 0.004 0.000 1.045 126 V CA -0.264 62.036 62.300 -0.001 0.000 0.938 126 V CB 1.626 33.447 31.823 -0.003 0.000 0.986 126 V HN 0.571 nan 8.190 nan 0.000 0.467 127 V N 6.251 126.169 119.914 0.007 0.000 2.720 127 V HA 0.021 4.141 4.120 0.001 0.000 0.307 127 V C 0.788 176.887 176.094 0.008 0.000 1.071 127 V CA 0.134 62.441 62.300 0.012 0.000 1.199 127 V CB 0.501 32.331 31.823 0.011 0.000 0.900 127 V HN 0.903 nan 8.190 nan 0.000 0.494 128 K N 7.088 127.495 120.400 0.011 0.000 2.220 128 K HA 0.224 4.545 4.320 0.001 0.000 0.283 128 K C 1.017 177.620 176.600 0.005 0.000 1.098 128 K CA -0.182 56.109 56.287 0.007 0.000 0.928 128 K CB 0.517 33.022 32.500 0.010 0.000 1.214 128 K HN 0.678 nan 8.250 nan 0.000 0.442 129 L N 1.989 123.213 121.223 0.002 0.000 2.127 129 L HA -0.245 4.096 4.340 0.001 0.000 0.211 129 L C 1.948 178.817 176.870 -0.001 0.000 1.089 129 L CA 1.506 56.346 54.840 0.000 0.000 0.757 129 L CB -0.259 41.800 42.059 -0.001 0.000 0.899 129 L HN 0.666 nan 8.230 nan 0.000 0.434 130 E N -0.313 119.887 120.200 0.000 0.000 2.106 130 E HA -0.175 4.176 4.350 0.001 0.000 0.192 130 E C 2.052 178.652 176.600 0.000 0.000 0.984 130 E CA 0.822 57.222 56.400 -0.000 0.000 0.806 130 E CB 0.094 29.795 29.700 0.000 0.000 0.750 130 E HN 0.466 nan 8.360 nan 0.000 0.458 131 E N 0.685 120.886 120.200 0.003 0.000 2.208 131 E HA -0.139 4.212 4.350 0.001 0.000 0.193 131 E C 2.173 178.773 176.600 -0.000 0.000 0.988 131 E CA 0.350 56.752 56.400 0.004 0.000 0.828 131 E CB -0.179 29.527 29.700 0.010 0.000 0.763 131 E HN 0.183 nan 8.360 nan 0.000 0.478 132 L N 1.871 123.093 121.223 -0.002 0.000 2.017 132 L HA -0.124 4.216 4.340 0.001 0.000 0.208 132 L C 2.312 179.174 176.870 -0.013 0.000 1.073 132 L CA 1.849 56.684 54.840 -0.009 0.000 0.745 132 L CB -0.383 41.670 42.059 -0.008 0.000 0.894 132 L HN -0.038 nan 8.230 nan 0.000 0.432 133 E N 0.292 120.487 120.200 -0.009 0.000 2.085 133 E HA -0.275 4.076 4.350 0.001 0.000 0.194 133 E C 2.067 178.661 176.600 -0.009 0.000 0.994 133 E CA 1.709 58.103 56.400 -0.009 0.000 0.801 133 E CB 0.000 29.697 29.700 -0.006 0.000 0.743 133 E HN 0.628 nan 8.360 nan 0.000 0.453 134 K N 0.010 120.405 120.400 -0.007 0.000 2.062 134 K HA -0.031 4.290 4.320 0.001 0.000 0.205 134 K C 2.458 179.052 176.600 -0.011 0.000 1.051 134 K CA 0.943 57.226 56.287 -0.007 0.000 0.941 134 K CB -0.128 32.371 32.500 -0.003 0.000 0.719 134 K HN 0.142 nan 8.250 nan 0.000 0.440 135 L N 1.339 122.553 121.223 -0.015 0.000 2.141 135 L HA -0.069 4.272 4.340 0.001 0.000 0.209 135 L C 0.710 177.559 176.870 -0.035 0.000 1.094 135 L CA 0.299 55.125 54.840 -0.024 0.000 0.763 135 L CB -0.223 41.819 42.059 -0.027 0.000 0.908 135 L HN -0.074 nan 8.230 nan 0.000 0.437 136 V N 1.883 121.776 119.914 -0.035 0.000 2.446 136 V HA -0.004 4.117 4.120 0.001 0.000 0.276 136 V C -0.209 175.868 176.094 -0.029 0.000 1.030 136 V CA -0.065 62.210 62.300 -0.041 0.000 1.033 136 V CB 0.214 32.015 31.823 -0.036 0.000 0.993 136 V HN 0.368 nan 8.190 nan 0.000 0.477 137 D N 2.652 123.033 120.400 -0.031 0.000 2.553 137 D HA 0.258 4.898 4.640 0.001 0.000 0.249 137 D C 0.853 177.148 176.300 -0.007 0.000 1.062 137 D CA -0.820 53.171 54.000 -0.015 0.000 1.085 137 D CB 0.748 41.541 40.800 -0.011 0.000 1.350 137 D HN 0.179 nan 8.370 nan 0.000 0.575 138 E N -0.602 119.602 120.200 0.006 0.000 2.204 138 E HA -0.211 4.139 4.350 0.001 0.000 0.195 138 E C 0.360 176.980 176.600 0.032 0.000 0.990 138 E CA 0.977 57.389 56.400 0.019 0.000 0.821 138 E CB 0.017 29.730 29.700 0.022 0.000 0.750 138 E HN 0.575 nan 8.360 nan 0.000 0.477 139 D N -0.559 119.859 120.400 0.030 0.000 2.340 139 D HA -0.012 4.629 4.640 0.001 0.000 0.220 139 D C -0.502 175.837 176.300 0.065 0.000 1.039 139 D CA 0.193 54.229 54.000 0.059 0.000 0.866 139 D CB 0.279 41.110 40.800 0.052 0.000 0.913 139 D HN -0.131 nan 8.370 nan 0.000 0.523 140 T N 0.796 115.347 114.554 -0.005 0.000 2.739 140 T HA 0.150 4.500 4.350 0.001 0.000 0.298 140 T C 0.803 175.429 174.700 -0.125 0.000 0.929 140 T CA -0.492 61.545 62.100 -0.105 0.000 1.014 140 T CB 0.252 69.049 68.868 -0.120 0.000 0.914 140 T HN 0.155 nan 8.240 nan 0.000 0.509 141 F N 2.656 122.429 119.950 -0.294 0.000 2.656 141 F HA 0.573 5.100 4.527 0.000 0.000 0.291 141 F C 0.023 175.594 175.800 -0.382 0.000 1.122 141 F CA -0.626 57.045 58.000 -0.548 0.000 1.427 141 F CB 0.243 38.437 39.000 -1.343 0.000 1.125 141 F HN 0.340 nan 8.300 nan 0.000 0.583 142 L N 1.254 122.001 121.223 -0.793 0.000 2.455 142 L HA 0.738 5.078 4.340 0.001 0.000 0.264 142 L C -1.609 175.041 176.870 -0.367 0.000 0.968 142 L CA -0.977 53.581 54.840 -0.471 0.000 0.827 142 L CB 2.340 44.100 42.059 -0.499 0.000 1.317 142 L HN -0.141 nan 8.230 nan 0.000 0.407 143 V N 3.306 123.116 119.914 -0.172 0.000 2.487 143 V HA 0.631 4.752 4.120 0.001 0.000 0.298 143 V C -0.328 175.743 176.094 -0.039 0.000 1.028 143 V CA -0.420 61.808 62.300 -0.119 0.000 0.860 143 V CB 1.747 33.525 31.823 -0.075 0.000 0.991 143 V HN 0.809 nan 8.190 nan 0.000 0.427 144 S N 5.325 121.005 115.700 -0.033 0.000 2.566 144 S HA 0.728 5.198 4.470 0.001 0.000 0.324 144 S C -0.753 173.858 174.600 0.017 0.000 1.081 144 S CA -0.327 57.908 58.200 0.059 0.000 1.105 144 S CB 0.651 63.926 63.200 0.125 0.000 0.981 144 S HN 0.586 nan 8.310 nan 0.000 0.464 148 A N 0.014 122.776 122.820 -0.098 0.000 2.566 148 A HA 0.631 4.951 4.320 0.001 0.000 0.297 148 A C -1.055 176.501 177.584 -0.047 0.000 1.059 148 A CA -0.063 51.937 52.037 -0.061 0.000 0.691 148 A CB 0.549 19.511 19.000 -0.063 0.000 1.282 148 A HN 0.577 nan 8.150 nan 0.000 0.401 149 N N 0.536 119.219 118.700 -0.028 0.000 2.497 149 N HA 0.177 4.917 4.740 0.001 0.000 0.271 149 N C 1.117 176.620 175.510 -0.012 0.000 1.142 149 N CA 0.369 53.410 53.050 -0.014 0.000 0.965 149 N CB 0.644 39.120 38.487 -0.018 0.000 1.077 149 N HN 0.711 nan 8.380 nan 0.000 0.462 150 N N 2.452 121.160 118.700 0.012 0.000 2.244 150 N HA -0.147 4.594 4.740 0.001 0.000 0.183 150 N C 0.636 176.152 175.510 0.010 0.000 1.016 150 N CA 0.975 54.038 53.050 0.022 0.000 0.866 150 N CB 0.081 38.615 38.487 0.079 0.000 0.980 150 N HN 0.634 nan 8.380 nan 0.000 0.430 151 E N 0.081 120.276 120.200 -0.008 0.000 2.060 151 E HA -0.065 4.286 4.350 0.001 0.000 0.189 151 E C 1.853 178.432 176.600 -0.035 0.000 0.974 151 E CA 1.517 57.901 56.400 -0.028 0.000 0.808 151 E CB 0.173 29.830 29.700 -0.070 0.000 0.768 151 E HN 0.459 nan 8.360 nan 0.000 0.453 152 V N -3.500 116.389 119.914 -0.041 0.000 3.661 152 V HA 0.455 4.576 4.120 0.001 0.000 0.271 152 V C 1.312 177.383 176.094 -0.038 0.000 1.315 152 V CA 0.581 62.857 62.300 -0.040 0.000 1.072 152 V CB 0.437 32.234 31.823 -0.043 0.000 0.830 152 V HN 0.348 nan 8.190 nan 0.000 0.443 153 G N 0.615 109.395 108.800 -0.034 0.000 2.176 153 G HA2 -0.246 3.714 3.960 0.001 0.000 0.253 153 G HA3 -0.246 3.714 3.960 0.001 0.000 0.253 153 G C 0.254 175.135 174.900 -0.030 0.000 0.979 153 G CA 0.251 45.331 45.100 -0.034 0.000 0.641 153 G HN 0.695 nan 8.290 nan 0.000 0.530 154 T N 1.762 116.299 114.554 -0.028 0.000 2.829 154 T HA 0.400 4.751 4.350 0.001 0.000 0.293 154 T C 1.034 175.722 174.700 -0.020 0.000 0.970 154 T CA 0.266 62.352 62.100 -0.022 0.000 1.168 154 T CB 0.853 69.709 68.868 -0.020 0.000 0.911 154 T HN 0.342 nan 8.240 nan 0.000 0.535 155 I N 3.997 124.558 120.570 -0.015 0.000 2.441 155 I HA 0.112 4.283 4.170 0.001 0.000 0.287 155 I C 0.714 176.829 176.117 -0.004 0.000 1.049 155 I CA -0.605 60.690 61.300 -0.009 0.000 1.381 155 I CB 0.637 38.636 38.000 -0.001 0.000 1.409 155 I HN 0.396 nan 8.210 nan 0.000 0.523 156 Q N 7.928 127.727 119.800 -0.001 0.000 2.222 156 Q HA 0.338 4.679 4.340 0.001 0.000 0.252 156 Q C -2.155 173.854 176.000 0.015 0.000 0.926 156 Q CA -1.986 53.819 55.803 0.003 0.000 0.899 156 Q CB 1.023 29.760 28.738 -0.002 0.000 1.250 156 Q HN 0.369 nan 8.270 nan 0.000 0.441 157 P HA 0.073 nan 4.420 nan 0.000 0.231 157 P C 0.622 177.931 177.300 0.015 0.000 1.811 157 P CA -0.009 63.099 63.100 0.012 0.000 1.051 157 P CB 0.092 31.795 31.700 0.005 0.000 1.951 158 V N 2.524 122.456 119.914 0.029 0.000 2.332 158 V HA -0.286 3.834 4.120 0.001 0.000 0.248 158 V C 2.298 178.401 176.094 0.014 0.000 1.055 158 V CA 2.111 64.431 62.300 0.033 0.000 1.038 158 V CB -1.005 30.868 31.823 0.083 0.000 0.651 158 V HN 0.304 nan 8.190 nan 0.000 0.450 159 E N 0.243 120.445 120.200 0.004 0.000 2.058 159 E HA -0.209 4.141 4.350 0.001 0.000 0.194 159 E C 2.011 178.607 176.600 -0.007 0.000 0.997 159 E CA 1.589 57.983 56.400 -0.010 0.000 0.801 159 E CB -0.378 29.311 29.700 -0.019 0.000 0.746 159 E HN 0.580 nan 8.360 nan 0.000 0.450 160 D N 0.053 120.451 120.400 -0.003 0.000 2.117 160 D HA -0.110 4.530 4.640 0.001 0.000 0.197 160 D C 2.057 178.356 176.300 -0.003 0.000 0.987 160 D CA 0.833 54.831 54.000 -0.004 0.000 0.829 160 D CB -0.241 40.557 40.800 -0.003 0.000 0.961 160 D HN 0.027 nan 8.370 nan 0.000 0.460 161 V N 1.185 121.098 119.914 -0.000 0.000 2.343 161 V HA -0.234 3.886 4.120 0.001 0.000 0.247 161 V C 2.497 178.590 176.094 -0.002 0.000 1.051 161 V CA 1.931 64.230 62.300 -0.002 0.000 1.036 161 V CB -0.761 31.062 31.823 -0.000 0.000 0.654 161 V HN 0.234 nan 8.190 nan 0.000 0.451 162 T N -0.314 114.241 114.554 0.001 0.000 2.737 162 T HA -0.227 4.124 4.350 0.001 0.000 0.265 162 T C 2.026 176.726 174.700 -0.000 0.000 1.038 162 T CA 1.783 63.885 62.100 0.003 0.000 1.144 162 T CB -0.281 68.589 68.868 0.003 0.000 0.866 162 T HN 0.421 nan 8.240 nan 0.000 0.434 163 R N 0.702 121.200 120.500 -0.003 0.000 2.091 163 R HA -0.031 4.309 4.340 0.001 0.000 0.238 163 R C 2.385 178.682 176.300 -0.004 0.000 1.136 163 R CA 1.431 57.529 56.100 -0.004 0.000 0.959 163 R CB -0.451 29.845 30.300 -0.006 0.000 0.856 163 R HN 0.384 nan 8.270 nan 0.000 0.437 164 I N 0.256 120.823 120.570 -0.004 0.000 2.315 164 I HA -0.223 3.948 4.170 0.001 0.000 0.248 164 I C 2.209 178.323 176.117 -0.007 0.000 1.117 164 I CA 0.796 62.093 61.300 -0.005 0.000 1.404 164 I CB -0.031 37.966 38.000 -0.006 0.000 1.071 164 I HN 0.057 nan 8.210 nan 0.000 0.419 165 V N 1.889 121.799 119.914 -0.007 0.000 2.358 165 V HA -0.270 3.851 4.120 0.001 0.000 0.246 165 V C 2.500 178.591 176.094 -0.005 0.000 1.047 165 V CA 2.195 64.489 62.300 -0.010 0.000 1.035 165 V CB -0.763 31.052 31.823 -0.013 0.000 0.658 165 V HN 0.541 nan 8.190 nan 0.000 0.452 166 K N 0.892 121.291 120.400 -0.000 0.000 2.097 166 K HA -0.216 4.105 4.320 0.001 0.000 0.205 166 K C 2.183 178.785 176.600 0.003 0.000 1.050 166 K CA 1.842 58.131 56.287 0.004 0.000 0.938 166 K CB -0.335 32.169 32.500 0.006 0.000 0.718 166 K HN 0.322 nan 8.250 nan 0.000 0.442 167 K N 1.133 121.533 120.400 0.001 0.000 2.057 167 K HA -0.170 4.150 4.320 0.001 0.000 0.207 167 K C 2.151 178.751 176.600 0.001 0.000 1.049 167 K CA 1.554 57.841 56.287 0.001 0.000 0.931 167 K CB 0.046 32.545 32.500 -0.001 0.000 0.714 167 K HN 0.030 nan 8.250 nan 0.000 0.440 168 K N 0.634 121.033 120.400 -0.002 0.000 2.228 168 K HA -0.039 4.282 4.320 0.001 0.000 0.202 168 K C -0.193 176.407 176.600 -0.000 0.000 1.051 168 K CA 0.829 57.115 56.287 -0.003 0.000 0.960 168 K CB 0.239 32.735 32.500 -0.007 0.000 0.743 168 K HN 0.068 nan 8.250 nan 0.000 0.458 169 N N 0.025 118.726 118.700 0.001 0.000 2.699 169 N HA 0.056 4.796 4.740 0.001 0.000 0.271 169 N C -0.603 174.915 175.510 0.013 0.000 1.216 169 N CA -0.169 52.885 53.050 0.007 0.000 0.844 169 N CB 1.034 39.521 38.487 0.001 0.000 1.462 169 N HN 0.042 nan 8.380 nan 0.000 0.555 170 K N 1.695 122.107 120.400 0.019 0.000 2.280 170 K HA -0.022 4.298 4.320 0.001 0.000 0.202 170 K C 0.506 177.127 176.600 0.035 0.000 1.047 170 K CA 1.378 57.679 56.287 0.023 0.000 0.942 170 K CB 0.352 32.865 32.500 0.022 0.000 0.739 170 K HN 0.561 nan 8.250 nan 0.000 0.457 171 E N -0.133 120.095 120.200 0.046 0.000 2.447 171 E HA 0.001 4.352 4.350 0.001 0.000 0.195 171 E C -0.229 176.416 176.600 0.075 0.000 1.028 171 E CA 0.089 56.533 56.400 0.074 0.000 0.876 171 E CB 0.477 30.236 29.700 0.098 0.000 0.885 171 E HN 0.137 nan 8.360 nan 0.000 0.500 172 T N 2.181 116.756 114.554 0.035 0.000 2.888 172 T HA 0.132 4.483 4.350 0.001 0.000 0.301 172 T C 0.267 174.989 174.700 0.036 0.000 1.001 172 T CA 0.150 62.253 62.100 0.006 0.000 1.147 172 T CB 0.452 69.301 68.868 -0.032 0.000 0.931 172 T HN 0.012 nan 8.240 nan 0.000 0.541 173 L N 3.296 124.555 121.223 0.061 0.000 2.375 173 L HA 0.552 4.892 4.340 0.001 0.000 0.271 173 L C -0.112 176.829 176.870 0.119 0.000 1.107 173 L CA -0.867 54.058 54.840 0.141 0.000 0.806 173 L CB 0.994 43.242 42.059 0.315 0.000 1.146 173 L HN 0.311 nan 8.230 nan 0.000 0.447 174 V N 1.583 121.591 119.914 0.157 0.000 2.487 174 V HA 0.306 4.426 4.120 0.001 0.000 0.298 174 V C -0.401 175.852 176.094 0.266 0.000 1.028 174 V CA -0.610 61.776 62.300 0.143 0.000 0.860 174 V CB 1.394 33.264 31.823 0.078 0.000 0.991 174 V HN 0.685 nan 8.190 nan 0.000 0.427 175 H N 4.417 123.566 119.070 0.132 0.000 2.466 175 H HA 0.684 5.240 4.556 0.001 0.000 0.338 175 H C -1.745 173.623 175.328 0.067 0.000 1.091 175 H CA -0.585 55.547 56.048 0.139 0.000 1.207 175 H CB 2.156 31.926 29.762 0.014 0.000 1.466 175 H HN 0.431 nan 8.280 nan 0.000 0.493 176 V N 5.576 125.155 119.914 -0.559 0.000 2.357 176 V HA 0.010 4.131 4.120 0.001 0.000 0.284 176 V C 0.136 175.783 176.094 -0.744 0.000 1.018 176 V CA -0.853 61.150 62.300 -0.495 0.000 0.841 176 V CB 1.276 33.027 31.823 -0.119 0.000 0.991 176 V HN 0.760 nan 8.190 nan 0.000 0.437 177 D N 4.811 124.856 120.400 -0.591 0.000 2.359 177 D HA 0.261 4.902 4.640 0.001 0.000 0.250 177 D C 0.652 176.702 176.300 -0.416 0.000 1.264 177 D CA -0.050 53.732 54.000 -0.364 0.000 0.911 177 D CB 1.535 42.259 40.800 -0.126 0.000 1.056 177 D HN 0.638 nan 8.370 nan 0.000 0.499 178 A N 3.745 126.179 122.820 -0.643 0.000 2.507 178 A HA 0.170 4.491 4.320 0.001 0.000 0.270 178 A C 1.931 179.150 177.584 -0.609 0.000 1.318 178 A CA -0.316 51.199 52.037 -0.871 0.000 0.924 178 A CB 0.045 18.154 19.000 -1.485 0.000 1.061 178 A HN 0.466 nan 8.150 nan 0.000 0.516 179 V N 0.066 119.771 119.914 -0.348 0.000 2.324 179 V HA -0.242 3.878 4.120 0.001 0.000 0.250 179 V C 2.153 178.217 176.094 -0.051 0.000 1.060 179 V CA 1.907 64.133 62.300 -0.123 0.000 1.042 179 V CB -0.392 31.357 31.823 -0.123 0.000 0.650 179 V HN 0.621 nan 8.190 nan 0.000 0.450 180 Q N -0.262 119.472 119.800 -0.110 0.000 2.280 180 Q HA 0.024 4.365 4.340 0.001 0.000 0.202 180 Q C 2.078 178.040 176.000 -0.063 0.000 0.903 180 Q CA 0.981 56.747 55.803 -0.062 0.000 0.948 180 Q CB 0.073 28.775 28.738 -0.061 0.000 1.058 180 Q HN 0.906 nan 8.270 nan 0.000 0.493 181 T N -2.237 112.248 114.554 -0.114 0.000 2.781 181 T HA 0.025 4.375 4.350 0.001 0.000 0.252 181 T C 1.184 175.879 174.700 -0.009 0.000 1.039 181 T CA -0.159 61.876 62.100 -0.108 0.000 1.147 181 T CB -0.006 68.662 68.868 -0.334 0.000 0.865 181 T HN 0.033 nan 8.240 nan 0.000 0.423 182 I N 3.346 123.923 120.570 0.013 0.000 3.045 182 I HA 0.162 4.333 4.170 0.001 0.000 0.306 182 I C 1.929 178.021 176.117 -0.043 0.000 1.232 182 I CA 1.523 62.765 61.300 -0.097 0.000 1.415 182 I CB -1.270 36.453 38.000 -0.461 0.000 1.364 182 I HN 0.889 nan 8.210 nan 0.000 0.538 183 G N 5.572 114.347 108.800 -0.042 0.000 2.179 183 G HA2 -0.322 3.638 3.960 0.001 0.000 0.260 183 G HA3 -0.322 3.638 3.960 0.001 0.000 0.260 183 G C 1.034 175.951 174.900 0.028 0.000 0.977 183 G CA 0.563 45.671 45.100 0.014 0.000 0.641 183 G HN 0.619 nan 8.290 nan 0.000 0.533 184 K N -0.743 119.669 120.400 0.020 0.000 2.412 184 K HA 0.467 4.788 4.320 0.001 0.000 0.201 184 K C 1.072 177.680 176.600 0.013 0.000 1.275 184 K CA 0.934 57.229 56.287 0.015 0.000 0.910 184 K CB 0.670 33.174 32.500 0.007 0.000 1.346 184 K HN 0.663 nan 8.250 nan 0.000 0.490 185 I N -0.553 120.031 120.570 0.023 0.000 2.969 185 I HA 0.498 4.669 4.170 0.001 0.000 0.307 185 I C -2.902 173.258 176.117 0.071 0.000 1.149 185 I CA -2.965 58.358 61.300 0.038 0.000 1.008 185 I CB 2.170 40.194 38.000 0.041 0.000 1.232 185 I HN -0.203 nan 8.210 nan 0.000 0.435 186 P HA 0.200 nan 4.420 nan 0.000 0.271 186 P C -1.312 176.091 177.300 0.172 0.000 1.216 186 P CA 0.416 63.562 63.100 0.077 0.000 0.771 186 P CB 0.476 32.193 31.700 0.029 0.000 0.864 187 F N 1.787 121.724 119.950 -0.023 0.000 2.730 187 F HA 0.375 4.903 4.527 0.001 0.000 0.335 187 F C -0.937 174.850 175.800 -0.022 0.000 1.212 187 F CA -0.266 57.730 58.000 -0.007 0.000 1.016 187 F CB 1.537 40.562 39.000 0.042 0.000 1.290 187 F HN 0.232 nan 8.300 nan 0.000 0.495 188 S N 5.639 121.028 115.700 -0.519 0.000 2.521 188 S HA 0.593 5.064 4.470 0.001 0.000 0.295 188 S C 0.062 174.299 174.600 -0.605 0.000 1.098 188 S CA -0.605 57.348 58.200 -0.412 0.000 0.999 188 S CB 1.374 64.431 63.200 -0.238 0.000 1.034 188 S HN 0.742 nan 8.310 nan 0.000 0.483 189 L N 3.702 124.639 121.223 -0.476 0.000 2.607 189 L HA 0.322 4.663 4.340 0.001 0.000 0.228 189 L C 2.292 178.969 176.870 -0.322 0.000 1.123 189 L CA 0.129 54.680 54.840 -0.481 0.000 0.890 189 L CB -0.154 41.525 42.059 -0.633 0.000 1.103 189 L HN 0.782 nan 8.230 nan 0.000 0.468 190 E N 1.591 121.645 120.200 -0.244 0.000 2.065 190 E HA -0.259 4.091 4.350 0.001 0.000 0.201 190 E C 1.116 177.647 176.600 -0.116 0.000 1.016 190 E CA 1.612 57.921 56.400 -0.151 0.000 0.818 190 E CB 0.211 29.838 29.700 -0.121 0.000 0.749 190 E HN 0.389 nan 8.360 nan 0.000 0.453 191 K N -0.362 119.961 120.400 -0.128 0.000 2.478 191 K HA 0.103 4.423 4.320 0.001 0.000 0.205 191 K C 0.975 177.516 176.600 -0.098 0.000 1.033 191 K CA -0.308 55.924 56.287 -0.092 0.000 1.091 191 K CB 0.612 33.065 32.500 -0.078 0.000 0.844 191 K HN 0.054 nan 8.250 nan 0.000 0.507 192 L N 1.604 122.744 121.223 -0.137 0.000 2.313 192 L HA 0.024 4.364 4.340 0.001 0.000 0.214 192 L C 0.026 176.860 176.870 -0.060 0.000 1.119 192 L CA 1.558 56.321 54.840 -0.128 0.000 0.809 192 L CB -0.214 41.715 42.059 -0.217 0.000 0.933 192 L HN 0.255 nan 8.230 nan 0.000 0.449 193 E N -0.467 119.711 120.200 -0.036 0.000 2.416 193 E HA -0.184 4.166 4.350 0.001 0.000 0.249 193 E C -0.201 176.418 176.600 0.032 0.000 1.124 193 E CA 0.489 56.892 56.400 0.003 0.000 0.732 193 E CB -1.900 27.797 29.700 -0.004 0.000 1.286 193 E HN 0.392 nan 8.360 nan 0.000 0.394 194 V N -3.396 116.561 119.914 0.070 0.000 2.975 194 V HA 0.399 4.519 4.120 0.001 0.000 0.318 194 V C 0.907 177.097 176.094 0.160 0.000 1.077 194 V CA -0.368 62.001 62.300 0.115 0.000 1.000 194 V CB 1.947 33.851 31.823 0.135 0.000 1.066 194 V HN -0.002 nan 8.190 nan 0.000 0.452 195 D N -0.422 120.007 120.400 0.049 0.000 2.380 195 D HA 0.184 4.825 4.640 0.001 0.000 0.212 195 D C -0.484 175.412 176.300 -0.674 0.000 1.021 195 D CA 1.296 55.099 54.000 -0.328 0.000 0.884 195 D CB 0.527 41.066 40.800 -0.436 0.000 1.001 195 D HN 0.673 nan 8.370 nan 0.000 0.506 196 Y N -0.126 120.241 120.300 0.113 0.000 2.562 196 Y HA 0.593 5.144 4.550 0.001 0.000 0.345 196 Y C -0.517 175.580 175.900 0.329 0.000 1.045 196 Y CA -1.361 56.816 58.100 0.128 0.000 1.028 196 Y CB 2.217 40.722 38.460 0.075 0.000 1.297 196 Y HN -0.162 nan 8.280 nan 0.000 0.463 197 A N 0.882 124.019 122.820 0.528 0.000 2.547 197 A HA 0.818 5.139 4.320 0.001 0.000 0.297 197 A C -1.425 176.270 177.584 0.184 0.000 1.056 197 A CA -0.737 51.453 52.037 0.255 0.000 0.688 197 A CB 1.410 20.591 19.000 0.303 0.000 1.282 197 A HN 0.534 nan 8.150 nan 0.000 0.400 198 S N 0.542 116.178 115.700 -0.107 0.000 2.503 198 S HA 0.905 5.375 4.470 0.001 0.000 0.301 198 S C -1.133 173.250 174.600 -0.361 0.000 1.087 198 S CA -0.213 57.981 58.200 -0.010 0.000 1.042 198 S CB 0.682 63.978 63.200 0.159 0.000 1.043 198 S HN 0.483 nan 8.310 nan 0.000 0.489 199 F N 0.426 120.466 119.950 0.151 0.000 2.626 199 F HA 0.626 5.154 4.527 0.001 0.000 0.311 199 F C 0.298 176.190 175.800 0.153 0.000 1.088 199 F CA -0.739 57.354 58.000 0.156 0.000 0.949 199 F CB 2.112 41.255 39.000 0.239 0.000 1.322 199 F HN 0.439 nan 8.300 nan 0.000 0.461 200 S N 0.422 116.303 115.700 0.303 0.000 2.707 200 S HA 0.612 5.083 4.470 0.001 0.000 0.303 200 S C 0.476 174.941 174.600 -0.224 0.000 1.132 200 S CA -0.124 58.121 58.200 0.075 0.000 1.046 200 S CB 1.394 64.561 63.200 -0.055 0.000 1.004 200 S HN 0.823 nan 8.310 nan 0.000 0.483 201 A N 3.144 125.773 122.820 -0.318 0.000 1.972 201 A HA -0.124 4.196 4.320 0.001 0.000 0.219 201 A C 1.452 178.511 177.584 -0.875 0.000 1.169 201 A CA 2.169 53.619 52.037 -0.978 0.000 0.635 201 A CB -1.069 17.723 19.000 -0.345 0.000 0.810 201 A HN 1.087 nan 8.150 nan 0.000 0.446 202 H N -2.374 116.457 119.070 -0.398 0.000 2.563 202 H HA 0.234 4.791 4.556 0.001 0.000 0.272 202 H C 1.330 176.526 175.328 -0.221 0.000 1.005 202 H CA 1.290 57.189 56.048 -0.248 0.000 1.171 202 H CB -0.013 29.681 29.762 -0.112 0.000 1.351 202 H HN 0.238 nan 8.280 nan 0.000 0.602 203 K N 0.437 120.457 120.400 -0.633 0.000 2.393 203 K HA 0.135 4.456 4.320 0.001 0.000 0.193 203 K C -0.368 176.135 176.600 -0.161 0.000 1.026 203 K CA 0.152 56.223 56.287 -0.361 0.000 1.064 203 K CB 0.260 32.607 32.500 -0.254 0.000 0.833 203 K HN 0.589 nan 8.250 nan 0.000 0.521 204 F N -2.562 117.301 119.950 -0.145 0.000 2.749 204 F HA 0.385 4.912 4.527 0.001 0.000 0.380 204 F C -0.716 175.070 175.800 -0.023 0.000 1.365 204 F CA -1.004 56.924 58.000 -0.120 0.000 1.186 204 F CB -0.771 38.229 39.000 -0.000 0.000 1.080 204 F HN 0.113 nan 8.300 nan 0.000 0.513 205 H N -1.313 117.829 119.070 0.120 0.000 3.109 205 H HA -0.121 4.435 4.556 0.001 0.000 0.245 205 H C 1.156 176.534 175.328 0.083 0.000 1.187 205 H CA 0.564 56.694 56.048 0.136 0.000 1.136 205 H CB -1.275 28.621 29.762 0.223 0.000 1.243 205 H HN 0.776 nan 8.280 nan 0.000 0.328 206 G N 0.143 108.935 108.800 -0.013 0.000 2.535 206 G HA2 0.539 4.499 3.960 0.001 0.000 0.303 206 G HA3 0.539 4.499 3.960 0.001 0.000 0.303 206 G C -2.376 172.512 174.900 -0.021 0.000 1.237 206 G CA -1.051 44.022 45.100 -0.045 0.000 0.986 206 G HN 0.079 nan 8.290 nan 0.000 0.494 207 P HA 0.291 nan 4.420 nan 0.000 0.279 207 P C -0.562 176.755 177.300 0.028 0.000 1.252 207 P CA -0.507 62.610 63.100 0.029 0.000 0.811 207 P CB 1.714 33.437 31.700 0.039 0.000 1.035 208 K N -0.037 120.364 120.400 0.003 0.000 2.180 208 K HA 0.382 4.703 4.320 0.001 0.000 0.251 208 K C 1.167 177.750 176.600 -0.028 0.000 1.014 208 K CA 0.637 56.874 56.287 -0.084 0.000 0.913 208 K CB -0.397 31.980 32.500 -0.206 0.000 1.008 208 K HN 0.824 nan 8.250 nan 0.000 0.490 209 G N -0.698 108.084 108.800 -0.029 0.000 2.157 209 G HA2 -0.213 3.748 3.960 0.001 0.000 0.248 209 G HA3 -0.213 3.748 3.960 0.001 0.000 0.248 209 G C -0.385 174.543 174.900 0.047 0.000 0.979 209 G CA 0.000 45.106 45.100 0.010 0.000 0.650 209 G HN 0.344 nan 8.290 nan 0.000 0.529 210 V N 0.165 120.123 119.914 0.072 0.000 2.525 210 V HA 0.814 4.934 4.120 0.001 0.000 0.299 210 V C 0.587 176.783 176.094 0.170 0.000 1.034 210 V CA -0.162 62.206 62.300 0.113 0.000 0.863 210 V CB 1.624 33.496 31.823 0.082 0.000 0.999 210 V HN 0.913 nan 8.190 nan 0.000 0.423 211 G N 3.878 112.814 108.800 0.226 0.000 2.473 211 G HA2 0.850 4.810 3.960 0.001 0.000 0.321 211 G HA3 0.850 4.810 3.960 0.001 0.000 0.321 211 G C -1.181 173.934 174.900 0.358 0.000 1.200 211 G CA -0.687 44.574 45.100 0.268 0.000 0.963 211 G HN 0.593 nan 8.290 nan 0.000 0.483 212 I N 0.659 121.464 120.570 0.391 0.000 2.498 212 I HA 0.381 4.551 4.170 0.001 0.000 0.290 212 I C -0.440 175.949 176.117 0.453 0.000 1.032 212 I CA -0.559 60.957 61.300 0.361 0.000 1.073 212 I CB 2.675 40.855 38.000 0.301 0.000 1.251 212 I HN 0.280 nan 8.210 nan 0.000 0.426 213 T N 4.595 119.373 114.554 0.373 0.000 2.824 213 T HA 0.350 4.701 4.350 0.001 0.000 0.282 213 T C -1.136 173.826 174.700 0.436 0.000 0.993 213 T CA -0.484 61.866 62.100 0.417 0.000 0.967 213 T CB 1.258 70.360 68.868 0.391 0.000 0.960 213 T HN 0.360 nan 8.240 nan 0.000 0.441 214 Y N 4.023 124.514 120.300 0.318 0.000 2.331 214 Y HA 0.708 5.259 4.550 0.001 0.000 0.338 214 Y C -1.208 174.793 175.900 0.168 0.000 0.992 214 Y CA -1.484 56.772 58.100 0.260 0.000 1.121 214 Y CB 0.568 39.201 38.460 0.288 0.000 1.184 214 Y HN 0.570 nan 8.280 nan 0.000 0.469 215 I N 7.869 128.183 120.570 -0.427 0.000 2.468 215 I HA 0.349 4.519 4.170 0.001 0.000 0.284 215 I C -0.334 175.341 176.117 -0.737 0.000 1.038 215 I CA -0.966 59.974 61.300 -0.601 0.000 1.083 215 I CB 1.497 39.256 38.000 -0.401 0.000 1.223 215 I HN 0.616 nan 8.210 nan 0.000 0.443 216 R N 5.660 125.546 120.500 -1.024 0.000 2.585 216 R HA 0.019 4.360 4.340 0.001 0.000 0.275 216 R C 0.261 176.396 176.300 -0.275 0.000 1.018 216 R CA -0.074 55.694 56.100 -0.554 0.000 1.072 216 R CB 0.639 30.715 30.300 -0.372 0.000 0.953 216 R HN 0.529 nan 8.270 nan 0.000 0.419 217 K N 2.786 123.116 120.400 -0.117 0.000 2.491 217 K HA -0.067 4.253 4.320 0.001 0.000 0.279 217 K C 0.663 177.226 176.600 -0.063 0.000 1.026 217 K CA 1.363 57.620 56.287 -0.051 0.000 1.070 217 K CB 0.124 32.619 32.500 -0.008 0.000 0.887 217 K HN 0.865 nan 8.250 nan 0.000 0.481 218 G N 2.050 110.821 108.800 -0.048 0.000 2.253 218 G HA2 -0.300 3.660 3.960 0.001 0.000 0.251 218 G HA3 -0.300 3.660 3.960 0.001 0.000 0.251 218 G C 0.167 175.034 174.900 -0.055 0.000 0.998 218 G CA 0.193 45.269 45.100 -0.040 0.000 0.621 218 G HN 0.830 nan 8.290 nan 0.000 0.524 219 V N -0.894 118.955 119.914 -0.109 0.000 3.185 219 V HA 0.685 4.806 4.120 0.001 0.000 0.305 219 V C -1.263 174.818 176.094 -0.021 0.000 1.090 219 V CA -1.644 60.598 62.300 -0.097 0.000 1.107 219 V CB 0.367 32.017 31.823 -0.288 0.000 1.061 219 V HN 0.123 nan 8.190 nan 0.000 0.480 220 P HA 0.565 nan 4.420 nan 0.000 0.268 220 P C -0.699 176.654 177.300 0.088 0.000 1.205 220 P CA 0.263 63.405 63.100 0.070 0.000 0.771 220 P CB 0.490 32.257 31.700 0.111 0.000 0.858 221 I N 1.160 121.727 120.570 -0.006 0.000 2.639 221 I HA 0.296 4.467 4.170 0.001 0.000 0.293 221 I C -1.475 174.641 176.117 -0.002 0.000 1.762 221 I CA -0.317 60.946 61.300 -0.061 0.000 0.993 221 I CB 1.416 39.319 38.000 -0.161 0.000 1.518 221 I HN 0.284 nan 8.210 nan 0.000 0.517 222 R N 5.136 125.674 120.500 0.063 0.000 2.817 222 R HA 0.675 5.016 4.340 0.001 0.000 0.268 222 R C -2.817 173.618 176.300 0.224 0.000 1.027 222 R CA -1.898 54.269 56.100 0.112 0.000 0.928 222 R CB 1.991 32.346 30.300 0.091 0.000 1.228 222 R HN 0.249 nan 8.270 nan 0.000 0.469 223 P HA 0.067 nan 4.420 nan 0.000 0.276 223 P C -0.094 177.065 177.300 -0.236 0.000 1.230 223 P CA -0.214 62.757 63.100 -0.215 0.000 0.776 223 P CB 0.700 31.998 31.700 -0.669 0.000 0.888 224 L N 3.995 125.021 121.223 -0.328 0.000 2.298 224 L HA 0.243 4.583 4.340 0.001 0.000 0.209 224 L C 0.257 176.993 176.870 -0.223 0.000 1.084 224 L CA 1.469 56.201 54.840 -0.181 0.000 0.816 224 L CB 0.155 42.100 42.059 -0.190 0.000 0.967 224 L HN 0.198 nan 8.230 nan 0.000 0.460 225 I N 0.685 121.030 120.570 -0.374 0.000 2.390 225 I HA 0.278 4.448 4.170 0.001 0.000 0.283 225 I C -0.603 175.354 176.117 -0.267 0.000 1.016 225 I CA -0.442 60.713 61.300 -0.241 0.000 1.151 225 I CB 0.458 38.315 38.000 -0.239 0.000 1.293 225 I HN 0.119 nan 8.210 nan 0.000 0.458 226 H N 3.485 122.514 119.070 -0.067 0.000 2.482 226 H HA 0.796 5.353 4.556 0.001 0.000 0.344 226 H C 0.850 176.160 175.328 -0.030 0.000 1.151 226 H CA 0.555 56.580 56.048 -0.038 0.000 1.300 226 H CB 1.786 31.537 29.762 -0.019 0.000 1.494 226 H HN 0.861 nan 8.280 nan 0.000 0.542 227 G N 0.080 108.941 108.800 0.101 0.000 2.534 227 G HA2 0.059 4.020 3.960 0.001 0.000 0.142 227 G HA3 0.059 4.020 3.960 0.001 0.000 0.142 227 G C 1.126 176.049 174.900 0.040 0.000 1.178 227 G CA -0.189 44.945 45.100 0.056 0.000 1.037 227 G HN 0.772 nan 8.290 nan 0.000 0.474 228 G N 0.104 108.919 108.800 0.025 0.000 2.516 228 G HA2 0.341 4.302 3.960 0.001 0.000 0.221 228 G HA3 0.341 4.302 3.960 0.001 0.000 0.221 228 G C 1.653 176.568 174.900 0.025 0.000 1.107 228 G CA 2.306 47.420 45.100 0.023 0.000 0.747 228 G HN 2.487 nan 8.290 nan 0.000 0.567 229 G N -1.732 107.083 108.800 0.025 0.000 2.144 229 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 229 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 229 G C 0.238 175.160 174.900 0.037 0.000 0.988 229 G CA 0.255 45.374 45.100 0.032 0.000 0.659 229 G HN 0.642 nan 8.290 nan 0.000 0.522 230 Q N 0.417 120.234 119.800 0.029 0.000 2.492 230 Q HA 0.516 4.856 4.340 0.001 0.000 0.238 230 Q C 0.839 176.886 176.000 0.077 0.000 1.045 230 Q CA 0.350 56.180 55.803 0.044 0.000 0.934 230 Q CB 0.311 29.068 28.738 0.033 0.000 1.276 230 Q HN 0.325 nan 8.270 nan 0.000 0.521 231 E N 1.486 121.753 120.200 0.112 0.000 2.230 231 E HA -0.288 4.063 4.350 0.001 0.000 0.206 231 E C -0.821 175.945 176.600 0.276 0.000 1.309 231 E CA 0.866 57.385 56.400 0.198 0.000 0.697 231 E CB -1.338 28.537 29.700 0.291 0.000 1.146 231 E HN 0.754 nan 8.360 nan 0.000 0.363 232 R N -1.646 118.956 120.500 0.171 0.000 3.641 232 R HA -0.281 4.060 4.340 0.001 0.000 0.286 232 R C 1.119 177.521 176.300 0.170 0.000 1.153 232 R CA 1.178 57.384 56.100 0.178 0.000 0.775 232 R CB -2.278 28.176 30.300 0.257 0.000 1.215 232 R HN 0.854 nan 8.270 nan 0.000 0.474 233 G N -0.660 108.212 108.800 0.120 0.000 2.184 233 G HA2 -0.343 3.618 3.960 0.001 0.000 0.264 233 G HA3 -0.343 3.618 3.960 0.001 0.000 0.264 233 G C 0.573 175.507 174.900 0.056 0.000 0.975 233 G CA 0.513 45.660 45.100 0.078 0.000 0.642 233 G HN 0.367 nan 8.290 nan 0.000 0.536 234 L N -1.074 120.213 121.223 0.107 0.000 2.554 234 L HA 0.400 4.741 4.340 0.001 0.000 0.225 234 L C 1.415 178.168 176.870 -0.196 0.000 1.104 234 L CA 0.168 55.046 54.840 0.063 0.000 0.866 234 L CB 0.352 42.551 42.059 0.233 0.000 1.047 234 L HN 0.144 nan 8.230 nan 0.000 0.468 235 R N 0.415 120.804 120.500 -0.186 0.000 2.810 235 R HA 0.304 4.644 4.340 0.001 0.000 0.280 235 R C -1.123 175.084 176.300 -0.154 0.000 1.517 235 R CA 0.007 55.889 56.100 -0.362 0.000 1.063 235 R CB 1.395 31.369 30.300 -0.543 0.000 1.275 235 R HN -0.103 nan 8.270 nan 0.000 0.464 236 S N 0.317 115.932 115.700 -0.142 0.000 2.655 236 S HA 0.822 5.292 4.470 0.001 0.000 0.265 236 S C 0.118 174.688 174.600 -0.051 0.000 1.240 236 S CA 0.516 58.679 58.200 -0.063 0.000 0.986 236 S CB 1.233 64.411 63.200 -0.037 0.000 0.985 236 S HN 0.877 nan 8.310 nan 0.000 0.562 237 G N 0.479 109.268 108.800 -0.018 0.000 2.674 237 G HA2 -0.061 3.900 3.960 0.001 0.000 0.686 237 G HA3 -0.061 3.900 3.960 0.001 0.000 0.686 237 G C -0.573 174.329 174.900 0.004 0.000 1.195 237 G CA -1.030 44.065 45.100 -0.009 0.000 0.776 237 G HN 0.702 nan 8.290 nan 0.000 0.654 238 T N 2.644 117.205 114.554 0.011 0.000 2.867 238 T HA 0.361 4.712 4.350 0.001 0.000 0.297 238 T C 0.905 175.614 174.700 0.014 0.000 0.989 238 T CA 0.449 62.560 62.100 0.017 0.000 1.159 238 T CB 0.535 69.419 68.868 0.026 0.000 0.928 238 T HN 0.662 nan 8.240 nan 0.000 0.538 239 Q N 2.671 122.477 119.800 0.011 0.000 2.337 239 Q HA 0.074 4.415 4.340 0.001 0.000 0.270 239 Q C 0.713 176.697 176.000 -0.028 0.000 1.002 239 Q CA 0.111 55.913 55.803 -0.002 0.000 0.888 239 Q CB 0.110 28.842 28.738 -0.009 0.000 1.222 239 Q HN 0.610 nan 8.270 nan 0.000 0.400 240 N N 2.345 121.021 118.700 -0.041 0.000 2.971 240 N HA -0.002 4.738 4.740 0.001 0.000 0.294 240 N C 0.307 175.728 175.510 -0.149 0.000 1.210 240 N CA -0.324 52.692 53.050 -0.057 0.000 1.157 240 N CB 0.212 38.681 38.487 -0.030 0.000 1.450 240 N HN 0.413 nan 8.380 nan 0.000 0.527 241 V N 3.587 123.409 119.914 -0.154 0.000 2.250 241 V HA -0.211 3.909 4.120 0.001 0.000 0.250 241 V C -0.680 175.183 176.094 -0.385 0.000 1.060 241 V CA 1.848 63.994 62.300 -0.258 0.000 1.030 241 V CB -1.155 30.572 31.823 -0.160 0.000 0.643 241 V HN 0.601 nan 8.190 nan 0.000 0.445 242 P HA -0.111 nan 4.420 nan 0.000 0.215 242 P C 1.714 178.821 177.300 -0.321 0.000 1.153 242 P CA 1.876 64.715 63.100 -0.435 0.000 0.853 242 P CB -0.348 30.833 31.700 -0.864 0.000 0.788 243 G N -0.228 108.438 108.800 -0.224 0.000 2.421 243 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 243 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 243 G C 1.543 176.329 174.900 -0.190 0.000 1.171 243 G CA 0.565 45.584 45.100 -0.135 0.000 0.775 243 G HN 0.218 nan 8.290 nan 0.000 0.543 244 I N 0.408 120.786 120.570 -0.320 0.000 2.208 244 I HA -0.183 3.987 4.170 0.001 0.000 0.245 244 I C 2.772 178.646 176.117 -0.405 0.000 1.097 244 I CA 0.635 61.618 61.300 -0.527 0.000 1.363 244 I CB -0.281 37.199 38.000 -0.866 0.000 1.051 244 I HN 0.033 nan 8.210 nan 0.000 0.413 245 V N 0.957 120.622 119.914 -0.415 0.000 2.358 245 V HA -0.195 3.925 4.120 0.001 0.000 0.246 245 V C 2.566 178.559 176.094 -0.167 0.000 1.047 245 V CA 2.155 64.241 62.300 -0.357 0.000 1.035 245 V CB -1.304 30.125 31.823 -0.657 0.000 0.658 245 V HN 0.573 nan 8.190 nan 0.000 0.452 246 G N -0.436 108.286 108.800 -0.130 0.000 2.404 246 G HA2 -0.184 3.777 3.960 0.001 0.000 0.215 246 G HA3 -0.184 3.777 3.960 0.001 0.000 0.215 246 G C 1.793 176.717 174.900 0.040 0.000 1.174 246 G CA 0.992 46.079 45.100 -0.021 0.000 0.780 246 G HN 0.590 nan 8.290 nan 0.000 0.537 247 A N 1.266 124.102 122.820 0.027 0.000 1.908 247 A HA 0.187 4.507 4.320 0.001 0.000 0.218 247 A C 2.826 180.552 177.584 0.238 0.000 1.181 247 A CA 2.474 54.592 52.037 0.136 0.000 0.627 247 A CB -0.863 18.210 19.000 0.121 0.000 0.818 247 A HN 0.808 nan 8.150 nan 0.000 0.445 248 A N -0.387 122.509 122.820 0.127 0.000 1.877 248 A HA -0.142 4.179 4.320 0.001 0.000 0.216 248 A C 2.189 179.832 177.584 0.098 0.000 1.186 248 A CA 2.145 54.253 52.037 0.118 0.000 0.620 248 A CB -0.453 18.585 19.000 0.064 0.000 0.822 248 A HN 0.464 nan 8.150 nan 0.000 0.443 249 R N 0.520 121.068 120.500 0.080 0.000 2.081 249 R HA 0.058 4.398 4.340 0.001 0.000 0.235 249 R C 1.263 177.638 176.300 0.125 0.000 1.131 249 R CA 1.229 57.378 56.100 0.082 0.000 0.960 249 R CB -1.075 29.267 30.300 0.070 0.000 0.856 249 R HN 0.485 nan 8.270 nan 0.000 0.436 253 I N 2.156 122.746 120.570 0.034 0.000 2.252 253 I HA -0.167 4.004 4.170 0.001 0.000 0.245 253 I C 2.634 178.772 176.117 0.036 0.000 1.102 253 I CA 1.514 62.842 61.300 0.047 0.000 1.385 253 I CB -0.264 37.788 38.000 0.087 0.000 1.064 253 I HN 0.259 nan 8.210 nan 0.000 0.414 254 A N 0.438 123.284 122.820 0.044 0.000 1.883 254 A HA -0.173 4.147 4.320 0.001 0.000 0.217 254 A C 2.398 179.967 177.584 -0.025 0.000 1.186 254 A CA 1.946 54.001 52.037 0.030 0.000 0.624 254 A CB -1.009 17.995 19.000 0.008 0.000 0.822 254 A HN 0.251 nan 8.150 nan 0.000 0.444 255 V N -0.237 119.637 119.914 -0.067 0.000 2.515 255 V HA -0.207 3.913 4.120 0.001 0.000 0.250 255 V C 2.414 178.489 176.094 -0.031 0.000 1.058 255 V CA 2.117 64.382 62.300 -0.057 0.000 1.064 255 V CB -0.615 31.159 31.823 -0.083 0.000 0.675 255 V HN 0.728 nan 8.190 nan 0.000 0.461 256 E N 0.122 120.309 120.200 -0.022 0.000 2.150 256 E HA -0.176 4.175 4.350 0.001 0.000 0.193 256 E C 1.746 178.340 176.600 -0.009 0.000 0.985 256 E CA 1.014 57.407 56.400 -0.012 0.000 0.814 256 E CB 0.113 29.811 29.700 -0.004 0.000 0.752 256 E HN 0.695 nan 8.360 nan 0.000 0.466 257 E N 0.008 120.204 120.200 -0.008 0.000 2.476 257 E HA -0.016 4.335 4.350 0.001 0.000 0.196 257 E C 1.490 178.082 176.600 -0.013 0.000 1.029 257 E CA -0.302 56.090 56.400 -0.013 0.000 0.896 257 E CB 0.380 30.069 29.700 -0.019 0.000 1.012 257 E HN 0.147 nan 8.360 nan 0.000 0.475 258 L N 1.213 122.431 121.223 -0.009 0.000 1.978 258 L HA -0.283 4.057 4.340 0.001 0.000 0.218 258 L C 2.345 179.216 176.870 0.001 0.000 1.075 258 L CA 2.241 57.079 54.840 -0.003 0.000 0.767 258 L CB -0.944 41.112 42.059 -0.004 0.000 0.890 258 L HN 0.078 nan 8.230 nan 0.000 0.434 259 S N -1.100 114.599 115.700 -0.001 0.000 2.359 259 S HA -0.327 4.144 4.470 0.001 0.000 0.223 259 S C 2.112 176.716 174.600 0.007 0.000 1.039 259 S CA 1.892 60.093 58.200 0.002 0.000 1.042 259 S CB -0.554 62.645 63.200 -0.001 0.000 0.915 259 S HN 0.681 nan 8.310 nan 0.000 0.439 260 E N 0.048 120.249 120.200 0.001 0.000 2.072 260 E HA -0.054 4.297 4.350 0.001 0.000 0.191 260 E C 2.175 178.786 176.600 0.018 0.000 0.985 260 E CA 0.897 57.299 56.400 0.004 0.000 0.801 260 E CB -0.423 29.268 29.700 -0.015 0.000 0.750 260 E HN 0.607 nan 8.360 nan 0.000 0.452 261 A N 1.280 124.102 122.820 0.003 0.000 1.902 261 A HA -0.102 4.218 4.320 0.001 0.000 0.217 261 A C 2.389 180.007 177.584 0.057 0.000 1.181 261 A CA 1.808 53.856 52.037 0.018 0.000 0.623 261 A CB -0.746 18.246 19.000 -0.014 0.000 0.818 261 A HN 0.413 nan 8.150 nan 0.000 0.443 262 A N -0.298 122.541 122.820 0.031 0.000 1.898 262 A HA -0.137 4.184 4.320 0.001 0.000 0.216 262 A C 2.114 179.711 177.584 0.022 0.000 1.181 262 A CA 1.780 53.830 52.037 0.021 0.000 0.620 262 A CB -0.401 18.605 19.000 0.010 0.000 0.819 262 A HN 0.538 nan 8.150 nan 0.000 0.442 263 K N -0.884 119.538 120.400 0.036 0.000 2.026 263 K HA -0.109 4.211 4.320 0.001 0.000 0.208 263 K C 1.340 177.973 176.600 0.056 0.000 1.048 263 K CA 0.916 57.224 56.287 0.036 0.000 0.929 263 K CB -0.331 32.193 32.500 0.040 0.000 0.713 263 K HN 0.746 nan 8.250 nan 0.000 0.439 267 K N 1.066 121.406 120.400 -0.101 0.000 2.057 267 K HA 0.011 4.332 4.320 0.001 0.000 0.206 267 K C 1.862 178.383 176.600 -0.131 0.000 1.050 267 K CA 1.438 57.667 56.287 -0.096 0.000 0.935 267 K CB -0.067 32.389 32.500 -0.073 0.000 0.715 267 K HN 0.238 nan 8.250 nan 0.000 0.439 268 L N 0.403 121.496 121.223 -0.217 0.000 2.093 268 L HA -0.113 4.228 4.340 0.001 0.000 0.208 268 L C 2.821 179.581 176.870 -0.183 0.000 1.085 268 L CA 1.055 55.768 54.840 -0.212 0.000 0.755 268 L CB -0.423 41.455 42.059 -0.302 0.000 0.904 268 L HN 0.262 nan 8.230 nan 0.000 0.435 269 R N 0.427 120.816 120.500 -0.186 0.000 2.096 269 R HA -0.166 4.174 4.340 0.001 0.000 0.235 269 R C 2.639 178.871 176.300 -0.112 0.000 1.127 269 R CA 1.732 57.730 56.100 -0.168 0.000 0.968 269 R CB -0.092 30.119 30.300 -0.149 0.000 0.861 269 R HN 0.443 nan 8.270 nan 0.000 0.440 270 S N 0.232 115.880 115.700 -0.087 0.000 2.383 270 S HA -0.179 4.292 4.470 0.001 0.000 0.227 270 S C 1.949 176.524 174.600 -0.042 0.000 1.026 270 S CA 1.317 59.483 58.200 -0.057 0.000 0.981 270 S CB -0.204 62.969 63.200 -0.045 0.000 0.818 270 S HN 0.375 nan 8.310 nan 0.000 0.472 271 K N 1.017 121.391 120.400 -0.043 0.000 2.097 271 K HA 0.070 4.390 4.320 0.001 0.000 0.206 271 K C 2.125 178.726 176.600 0.001 0.000 1.049 271 K CA 1.245 57.524 56.287 -0.014 0.000 0.933 271 K CB -0.347 32.150 32.500 -0.006 0.000 0.717 271 K HN 0.427 nan 8.250 nan 0.000 0.442 272 L N 0.151 121.355 121.223 -0.032 0.000 2.056 272 L HA -0.171 4.170 4.340 0.001 0.000 0.207 272 L C 2.321 179.196 176.870 0.009 0.000 1.078 272 L CA 0.740 55.572 54.840 -0.012 0.000 0.749 272 L CB -0.403 41.579 42.059 -0.129 0.000 0.901 272 L HN 0.019 nan 8.230 nan 0.000 0.433 273 V N -0.838 119.059 119.914 -0.028 0.000 2.252 273 V HA -0.362 3.759 4.120 0.001 0.000 0.249 273 V C 2.722 178.812 176.094 -0.006 0.000 1.056 273 V CA 2.279 64.564 62.300 -0.025 0.000 1.022 273 V CB -0.497 31.301 31.823 -0.042 0.000 0.641 273 V HN 0.474 nan 8.190 nan 0.000 0.445 274 S N -0.044 115.655 115.700 -0.003 0.000 2.355 274 S HA -0.115 4.355 4.470 0.001 0.000 0.222 274 S C 2.059 176.675 174.600 0.027 0.000 1.031 274 S CA 1.657 59.859 58.200 0.004 0.000 0.993 274 S CB -0.648 62.553 63.200 0.002 0.000 0.859 274 S HN 0.661 nan 8.310 nan 0.000 0.453 275 G N 1.431 110.260 108.800 0.049 0.000 2.432 275 G HA2 0.035 3.996 3.960 0.001 0.000 0.219 275 G HA3 0.035 3.996 3.960 0.001 0.000 0.219 275 G C 0.713 175.679 174.900 0.111 0.000 1.135 275 G CA 0.482 45.628 45.100 0.077 0.000 0.767 275 G HN 0.466 nan 8.290 nan 0.000 0.550 279 L N 0.117 121.415 121.223 0.124 0.000 2.607 279 L HA 0.412 4.753 4.340 0.001 0.000 0.228 279 L C 1.079 178.120 176.870 0.285 0.000 1.123 279 L CA 0.782 55.727 54.840 0.176 0.000 0.890 279 L CB 0.251 42.436 42.059 0.211 0.000 1.103 279 L HN 0.344 nan 8.230 nan 0.000 0.468 280 G N -0.057 108.867 108.800 0.206 0.000 2.168 280 G HA2 -0.186 3.774 3.960 0.001 0.000 0.197 280 G HA3 -0.186 3.774 3.960 0.001 0.000 0.197 280 G C 0.308 175.248 174.900 0.067 0.000 0.997 280 G CA -0.150 45.061 45.100 0.185 0.000 0.658 280 G HN 0.395 nan 8.290 nan 0.000 0.513 281 A N 0.724 123.437 122.820 -0.178 0.000 2.388 281 A HA 0.653 4.974 4.320 0.001 0.000 0.257 281 A C 0.205 177.653 177.584 -0.226 0.000 1.095 281 A CA -0.164 51.500 52.037 -0.621 0.000 0.791 281 A CB 0.217 18.729 19.000 -0.814 0.000 1.029 281 A HN 0.493 nan 8.150 nan 0.000 0.489 282 H N 1.731 120.592 119.070 -0.349 0.000 2.489 282 H HA 0.281 4.837 4.556 0.001 0.000 0.322 282 H C -0.587 174.632 175.328 -0.182 0.000 1.091 282 H CA -0.609 55.323 56.048 -0.193 0.000 1.291 282 H CB 1.260 30.936 29.762 -0.144 0.000 1.436 282 H HN 0.385 nan 8.280 nan 0.000 0.480 283 I N 4.888 125.433 120.570 -0.041 0.000 2.304 283 I HA 0.023 4.193 4.170 0.001 0.000 0.291 283 I C 1.263 177.364 176.117 -0.028 0.000 1.018 283 I CA 0.038 61.308 61.300 -0.051 0.000 1.260 283 I CB 0.790 38.753 38.000 -0.061 0.000 1.390 283 I HN 0.642 nan 8.210 nan 0.000 0.475 284 I N 3.415 123.968 120.570 -0.029 0.000 2.585 284 I HA -0.052 4.118 4.170 0.001 0.000 0.254 284 I C 1.005 177.104 176.117 -0.030 0.000 1.129 284 I CA 0.712 61.998 61.300 -0.024 0.000 1.455 284 I CB 0.056 38.039 38.000 -0.028 0.000 1.111 284 I HN 0.501 nan 8.210 nan 0.000 0.433 285 T N 4.743 119.275 114.554 -0.037 0.000 2.867 285 T HA 0.078 4.429 4.350 0.001 0.000 0.297 285 T C -2.199 172.479 174.700 -0.037 0.000 0.989 285 T CA -0.641 61.436 62.100 -0.039 0.000 1.159 285 T CB 0.325 69.165 68.868 -0.047 0.000 0.928 285 T HN 0.098 nan 8.240 nan 0.000 0.538 286 P HA 0.212 nan 4.420 nan 0.000 0.274 286 P C 0.957 178.238 177.300 -0.031 0.000 1.470 286 P CA -0.281 62.802 63.100 -0.029 0.000 1.001 286 P CB 0.364 32.050 31.700 -0.024 0.000 1.332 287 L N 2.384 123.587 121.223 -0.034 0.000 2.197 287 L HA -0.212 4.129 4.340 0.001 0.000 0.215 287 L C 2.419 179.271 176.870 -0.030 0.000 1.095 287 L CA 1.648 56.467 54.840 -0.036 0.000 0.764 287 L CB -0.740 41.296 42.059 -0.038 0.000 0.897 287 L HN 0.393 nan 8.230 nan 0.000 0.436 288 E N 0.506 120.691 120.200 -0.025 0.000 2.371 288 E HA -0.158 4.192 4.350 0.001 0.000 0.194 288 E C 0.976 177.566 176.600 -0.017 0.000 1.012 288 E CA 0.765 57.153 56.400 -0.020 0.000 0.860 288 E CB 0.197 29.886 29.700 -0.018 0.000 0.811 288 E HN 0.412 nan 8.360 nan 0.000 0.502 289 I N 1.472 122.031 120.570 -0.018 0.000 2.900 289 I HA 0.177 4.348 4.170 0.001 0.000 0.331 289 I C -1.231 174.875 176.117 -0.017 0.000 1.427 289 I CA -0.513 60.778 61.300 -0.014 0.000 0.836 289 I CB 0.578 38.571 38.000 -0.011 0.000 2.115 289 I HN 0.107 nan 8.210 nan 0.000 0.578 290 S N 1.136 116.824 115.700 -0.021 0.000 2.588 290 S HA 0.681 5.152 4.470 0.001 0.000 0.275 290 S C -0.516 174.068 174.600 -0.027 0.000 1.130 290 S CA -0.949 57.235 58.200 -0.026 0.000 0.855 290 S CB 1.410 64.591 63.200 -0.033 0.000 1.116 290 S HN 0.171 nan 8.310 nan 0.000 0.472 291 L N 2.405 123.611 121.223 -0.029 0.000 2.578 291 L HA 0.169 4.510 4.340 0.001 0.000 0.279 291 L C -0.988 175.859 176.870 -0.038 0.000 1.227 291 L CA -1.186 53.637 54.840 -0.029 0.000 0.900 291 L CB 0.160 42.200 42.059 -0.031 0.000 1.144 291 L HN 0.643 nan 8.230 nan 0.000 0.496 292 P HA -0.131 nan 4.420 nan 0.000 0.230 292 P C 0.530 177.787 177.300 -0.071 0.000 1.158 292 P CA 1.075 64.146 63.100 -0.048 0.000 0.769 292 P CB 0.050 31.730 31.700 -0.034 0.000 0.807 293 N N -0.852 117.807 118.700 -0.068 0.000 2.325 293 N HA 0.001 4.742 4.740 0.001 0.000 0.182 293 N C -0.095 175.342 175.510 -0.121 0.000 1.088 293 N CA 0.313 53.306 53.050 -0.095 0.000 0.879 293 N CB -0.649 37.804 38.487 -0.056 0.000 0.983 293 N HN -0.105 nan 8.380 nan 0.000 0.471 294 T N 1.836 116.334 114.554 -0.094 0.000 2.799 294 T HA 0.485 4.836 4.350 0.001 0.000 0.286 294 T C -0.836 173.805 174.700 -0.098 0.000 0.973 294 T CA -0.435 61.610 62.100 -0.092 0.000 1.035 294 T CB 1.559 70.390 68.868 -0.060 0.000 0.932 294 T HN 0.124 nan 8.240 nan 0.000 0.469 295 L N 3.412 124.571 121.223 -0.108 0.000 2.504 295 L HA 0.515 4.856 4.340 0.001 0.000 0.265 295 L C -0.367 176.463 176.870 -0.066 0.000 0.975 295 L CA -0.284 54.498 54.840 -0.096 0.000 0.864 295 L CB 1.841 43.822 42.059 -0.130 0.000 1.212 295 L HN 0.602 nan 8.230 nan 0.000 0.416 296 S N 4.509 120.180 115.700 -0.049 0.000 2.422 296 S HA 0.795 5.266 4.470 0.001 0.000 0.298 296 S C -0.352 174.228 174.600 -0.033 0.000 1.118 296 S CA -0.151 58.030 58.200 -0.031 0.000 1.083 296 S CB 0.392 63.573 63.200 -0.032 0.000 0.971 296 S HN 0.763 nan 8.310 nan 0.000 0.478 297 V N 2.178 122.079 119.914 -0.022 0.000 3.155 297 V HA 0.990 5.111 4.120 0.001 0.000 0.313 297 V C -0.338 175.712 176.094 -0.073 0.000 1.162 297 V CA -0.767 61.495 62.300 -0.064 0.000 1.048 297 V CB 1.618 33.391 31.823 -0.083 0.000 1.092 297 V HN 0.757 nan 8.190 nan 0.000 0.447 298 S N 0.246 115.834 115.700 -0.187 0.000 2.543 298 S HA 0.758 5.229 4.470 0.001 0.000 0.271 298 S C -1.756 172.632 174.600 -0.354 0.000 1.148 298 S CA -0.394 57.708 58.200 -0.162 0.000 0.914 298 S CB 1.340 64.468 63.200 -0.121 0.000 1.096 298 S HN 0.692 nan 8.310 nan 0.000 0.471 299 F N 5.174 125.122 119.950 -0.004 0.000 2.363 299 F HA 0.394 4.922 4.527 0.001 0.000 0.366 299 F C -1.331 174.437 175.800 -0.052 0.000 1.083 299 F CA -1.776 56.223 58.000 -0.001 0.000 1.176 299 F CB 1.752 40.758 39.000 0.011 0.000 1.432 299 F HN 0.443 nan 8.300 nan 0.000 0.482 300 P HA -0.241 nan 4.420 nan 0.000 0.219 300 P C 0.697 177.995 177.300 -0.002 0.000 1.144 300 P CA 1.433 64.481 63.100 -0.088 0.000 0.806 300 P CB 0.372 31.923 31.700 -0.249 0.000 0.771 301 N N -0.459 118.273 118.700 0.053 0.000 2.461 301 N HA 0.122 4.863 4.740 0.001 0.000 0.188 301 N C 0.648 176.186 175.510 0.048 0.000 1.134 301 N CA 0.424 53.503 53.050 0.048 0.000 0.878 301 N CB 0.237 38.759 38.487 0.058 0.000 0.972 301 N HN 0.331 nan 8.380 nan 0.000 0.456 302 I N 0.405 121.016 120.570 0.067 0.000 2.619 302 I HA 0.256 4.427 4.170 0.001 0.000 0.292 302 I C 0.054 176.205 176.117 0.056 0.000 1.100 302 I CA -0.848 60.483 61.300 0.052 0.000 1.043 302 I CB 2.629 40.653 38.000 0.041 0.000 1.239 302 I HN -0.337 nan 8.210 nan 0.000 0.420 303 R N 2.695 123.218 120.500 0.038 0.000 2.537 303 R HA 0.133 4.473 4.340 0.001 0.000 0.280 303 R C 1.266 177.598 176.300 0.053 0.000 1.058 303 R CA 0.346 56.469 56.100 0.039 0.000 1.057 303 R CB 0.821 31.139 30.300 0.029 0.000 0.973 303 R HN 0.974 nan 8.270 nan 0.000 0.438 304 G N 1.277 110.112 108.800 0.059 0.000 2.469 304 G HA2 -0.338 3.622 3.960 0.001 0.000 0.219 304 G HA3 -0.338 3.622 3.960 0.001 0.000 0.219 304 G C 1.450 176.391 174.900 0.069 0.000 1.150 304 G CA 1.129 46.275 45.100 0.075 0.000 0.763 304 G HN 0.680 nan 8.290 nan 0.000 0.561 305 S N -0.023 115.710 115.700 0.056 0.000 2.382 305 S HA -0.122 4.348 4.470 0.001 0.000 0.228 305 S C 2.229 176.860 174.600 0.051 0.000 1.027 305 S CA 2.020 60.253 58.200 0.055 0.000 0.991 305 S CB -0.801 62.427 63.200 0.046 0.000 0.823 305 S HN 0.284 nan 8.310 nan 0.000 0.469 306 T N 2.613 117.192 114.554 0.042 0.000 2.777 306 T HA 0.115 4.465 4.350 0.001 0.000 0.266 306 T C 1.681 176.398 174.700 0.030 0.000 1.040 306 T CA 1.141 63.260 62.100 0.033 0.000 1.141 306 T CB -0.471 68.411 68.868 0.024 0.000 0.868 306 T HN 0.272 nan 8.240 nan 0.000 0.444 307 L N 0.821 122.062 121.223 0.029 0.000 2.027 307 L HA -0.148 4.192 4.340 0.001 0.000 0.206 307 L C 2.867 179.758 176.870 0.035 0.000 1.074 307 L CA 1.653 56.499 54.840 0.009 0.000 0.745 307 L CB -0.488 41.589 42.059 0.030 0.000 0.898 307 L HN 0.374 nan 8.230 nan 0.000 0.433 308 Q N -0.123 119.719 119.800 0.070 0.000 2.096 308 Q HA -0.258 4.082 4.340 0.001 0.000 0.204 308 Q C 1.808 177.865 176.000 0.095 0.000 0.982 308 Q CA 2.094 57.954 55.803 0.095 0.000 0.850 308 Q CB 0.036 28.836 28.738 0.104 0.000 0.901 308 Q HN 0.506 nan 8.270 nan 0.000 0.422 309 N N 0.244 118.993 118.700 0.080 0.000 2.084 309 N HA -0.135 4.606 4.740 0.001 0.000 0.190 309 N C 1.664 177.227 175.510 0.089 0.000 1.030 309 N CA 0.898 53.998 53.050 0.083 0.000 0.849 309 N CB -0.324 38.201 38.487 0.063 0.000 1.012 309 N HN 0.230 nan 8.380 nan 0.000 0.423 310 L N 0.983 122.251 121.223 0.075 0.000 2.046 310 L HA -0.021 4.320 4.340 0.001 0.000 0.208 310 L C 2.232 179.196 176.870 0.157 0.000 1.077 310 L CA 1.021 55.929 54.840 0.112 0.000 0.747 310 L CB -1.268 40.828 42.059 0.061 0.000 0.896 310 L HN 0.184 nan 8.230 nan 0.000 0.432 311 L N -1.137 120.114 121.223 0.047 0.000 2.046 311 L HA -0.232 4.109 4.340 0.001 0.000 0.208 311 L C 2.779 179.675 176.870 0.043 0.000 1.077 311 L CA 1.410 56.249 54.840 -0.002 0.000 0.747 311 L CB -0.574 41.471 42.059 -0.025 0.000 0.896 311 L HN 0.258 nan 8.230 nan 0.000 0.432 312 S N 0.044 115.787 115.700 0.071 0.000 2.383 312 S HA -0.156 4.315 4.470 0.001 0.000 0.229 312 S C 2.008 176.674 174.600 0.110 0.000 1.030 312 S CA 1.392 59.649 58.200 0.095 0.000 1.002 312 S CB -0.473 62.874 63.200 0.246 0.000 0.829 312 S HN 0.542 nan 8.310 nan 0.000 0.467 313 G N -1.151 107.723 108.800 0.123 0.000 2.470 313 G HA2 -0.144 3.816 3.960 0.001 0.000 0.220 313 G HA3 -0.144 3.816 3.960 0.001 0.000 0.220 313 G C 0.842 175.740 174.900 -0.003 0.000 1.121 313 G CA 0.601 45.737 45.100 0.059 0.000 0.766 313 G HN 0.633 nan 8.290 nan 0.000 0.553 314 Y N 0.053 120.335 120.300 -0.032 0.000 2.468 314 Y HA 0.361 4.912 4.550 0.001 0.000 0.268 314 Y C 1.904 177.803 175.900 -0.002 0.000 1.177 314 Y CA -0.142 57.948 58.100 -0.017 0.000 1.265 314 Y CB 0.447 38.871 38.460 -0.061 0.000 1.103 314 Y HN 0.249 nan 8.280 nan 0.000 0.522 315 G N 0.940 109.749 108.800 0.016 0.000 2.137 315 G HA2 -0.277 3.684 3.960 0.001 0.000 0.237 315 G HA3 -0.277 3.684 3.960 0.001 0.000 0.237 315 G C -0.146 174.443 174.900 -0.517 0.000 1.002 315 G CA 0.020 45.028 45.100 -0.153 0.000 0.702 315 G HN 0.313 nan 8.290 nan 0.000 0.515 316 I N 0.284 120.527 120.570 -0.545 0.000 2.389 316 I HA 0.455 4.625 4.170 0.001 0.000 0.288 316 I C -0.416 175.356 176.117 -0.576 0.000 0.999 316 I CA -1.229 59.793 61.300 -0.462 0.000 1.129 316 I CB 1.349 39.305 38.000 -0.072 0.000 1.288 316 I HN 0.076 nan 8.210 nan 0.000 0.444 317 Y N 6.159 126.522 120.300 0.105 0.000 2.356 317 Y HA 0.579 5.129 4.550 0.001 0.000 0.334 317 Y C 0.143 176.068 175.900 0.042 0.000 0.958 317 Y CA -1.033 57.119 58.100 0.085 0.000 1.196 317 Y CB 1.456 39.988 38.460 0.120 0.000 1.137 317 Y HN 0.342 nan 8.280 nan 0.000 0.485 318 V N -0.502 119.535 119.914 0.205 0.000 3.141 318 V HA 0.872 4.992 4.120 0.001 0.000 0.312 318 V C -0.284 175.890 176.094 0.134 0.000 1.157 318 V CA -0.990 61.408 62.300 0.164 0.000 1.041 318 V CB 1.710 33.670 31.823 0.229 0.000 1.071 318 V HN 0.650 nan 8.190 nan 0.000 0.441 319 S N 0.645 116.405 115.700 0.099 0.000 2.704 319 S HA 0.964 5.434 4.470 0.001 0.000 0.305 319 S C -0.094 174.555 174.600 0.083 0.000 1.107 319 S CA 0.104 58.358 58.200 0.090 0.000 0.993 319 S CB 1.828 65.071 63.200 0.071 0.000 1.110 319 S HN 1.916 nan 8.310 nan 0.000 0.534 333 H N 1.499 120.548 119.070 -0.035 0.000 2.457 333 H HA 0.062 4.619 4.556 0.001 0.000 0.294 333 H C 1.383 176.687 175.328 -0.039 0.000 1.064 333 H CA 1.739 57.760 56.048 -0.045 0.000 1.330 333 H CB -0.050 29.677 29.762 -0.058 0.000 1.395 333 H HN 0.122 nan 8.280 nan 0.000 0.541 334 V N 1.921 121.550 119.914 -0.474 0.000 2.283 334 V HA -0.205 3.916 4.120 0.001 0.000 0.243 334 V C 3.089 179.107 176.094 -0.127 0.000 1.039 334 V CA 1.262 63.386 62.300 -0.294 0.000 1.016 334 V CB -0.595 31.027 31.823 -0.335 0.000 0.650 334 V HN 0.265 nan 8.190 nan 0.000 0.449 335 L N 0.201 121.355 121.223 -0.114 0.000 2.083 335 L HA -0.210 4.130 4.340 0.001 0.000 0.209 335 L C 2.350 179.195 176.870 -0.041 0.000 1.083 335 L CA 2.127 56.928 54.840 -0.064 0.000 0.752 335 L CB -0.724 41.301 42.059 -0.056 0.000 0.899 335 L HN 0.431 nan 8.230 nan 0.000 0.433 336 D N 0.208 120.587 120.400 -0.034 0.000 2.117 336 D HA -0.074 4.567 4.640 0.001 0.000 0.197 336 D C 1.327 177.619 176.300 -0.013 0.000 0.987 336 D CA 0.934 54.924 54.000 -0.016 0.000 0.829 336 D CB 0.165 40.964 40.800 -0.002 0.000 0.961 336 D HN 0.313 nan 8.370 nan 0.000 0.460 340 V N 1.529 121.434 119.914 -0.015 0.000 2.655 340 V HA 0.186 4.307 4.120 0.001 0.000 0.300 340 V C 0.739 176.822 176.094 -0.019 0.000 1.044 340 V CA -0.088 62.202 62.300 -0.017 0.000 1.095 340 V CB 1.303 33.111 31.823 -0.025 0.000 0.952 340 V HN 0.441 nan 8.190 nan 0.000 0.485 341 D N 3.213 123.602 120.400 -0.019 0.000 2.488 341 D HA -0.007 4.633 4.640 0.001 0.000 0.238 341 D C 1.403 177.685 176.300 -0.029 0.000 1.138 341 D CA 0.229 54.216 54.000 -0.022 0.000 0.873 341 D CB 0.548 41.334 40.800 -0.024 0.000 1.183 341 D HN 0.533 nan 8.370 nan 0.000 0.458 342 R N 2.962 123.448 120.500 -0.023 0.000 2.117 342 R HA -0.255 4.086 4.340 0.001 0.000 0.243 342 R C 1.795 178.077 176.300 -0.029 0.000 1.143 342 R CA 1.397 57.484 56.100 -0.021 0.000 0.968 342 R CB -0.023 30.269 30.300 -0.014 0.000 0.863 342 R HN 0.371 nan 8.270 nan 0.000 0.444 343 R N 0.535 121.013 120.500 -0.037 0.000 2.115 343 R HA -0.010 4.330 4.340 0.001 0.000 0.230 343 R C 2.022 178.276 176.300 -0.077 0.000 1.111 343 R CA 1.268 57.339 56.100 -0.049 0.000 0.976 343 R CB -0.267 30.002 30.300 -0.052 0.000 0.870 343 R HN 0.290 nan 8.270 nan 0.000 0.445 344 I N 0.181 120.692 120.570 -0.098 0.000 2.286 344 I HA -0.080 4.090 4.170 0.001 0.000 0.245 344 I C 2.136 178.209 176.117 -0.073 0.000 1.104 344 I CA 1.419 62.640 61.300 -0.132 0.000 1.397 344 I CB -1.421 36.503 38.000 -0.126 0.000 1.072 344 I HN 0.228 nan 8.210 nan 0.000 0.417 345 A N 0.265 123.056 122.820 -0.049 0.000 1.933 345 A HA -0.239 4.082 4.320 0.001 0.000 0.218 345 A C 2.224 179.798 177.584 -0.017 0.000 1.175 345 A CA 1.448 53.467 52.037 -0.031 0.000 0.628 345 A CB -0.621 18.364 19.000 -0.026 0.000 0.814 345 A HN 0.512 nan 8.150 nan 0.000 0.444 346 Q N -1.192 118.598 119.800 -0.017 0.000 2.167 346 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 346 Q C 1.735 177.742 176.000 0.012 0.000 0.970 346 Q CA 1.041 56.843 55.803 -0.002 0.000 0.855 346 Q CB -0.210 28.526 28.738 -0.003 0.000 0.911 346 Q HN 0.657 nan 8.270 nan 0.000 0.438 347 G N -0.271 108.533 108.800 0.007 0.000 3.337 347 G HA2 0.403 4.363 3.960 0.001 0.000 0.246 347 G HA3 0.403 4.363 3.960 0.001 0.000 0.246 347 G C -0.056 174.880 174.900 0.060 0.000 1.131 347 G CA 0.040 45.167 45.100 0.045 0.000 0.773 347 G HN 0.263 nan 8.290 nan 0.000 0.544 348 A N 0.954 123.791 122.820 0.028 0.000 2.450 348 A HA 0.627 4.947 4.320 0.001 0.000 0.255 348 A C 0.085 177.704 177.584 0.057 0.000 1.096 348 A CA -0.225 51.828 52.037 0.027 0.000 0.778 348 A CB -0.084 18.915 19.000 -0.002 0.000 1.031 348 A HN 0.778 nan 8.150 nan 0.000 0.494 349 I N -0.309 120.309 120.570 0.079 0.000 2.785 349 I HA 0.736 4.906 4.170 0.001 0.000 0.302 349 I C -0.253 175.908 176.117 0.073 0.000 1.069 349 I CA -1.055 60.306 61.300 0.100 0.000 1.045 349 I CB 2.079 40.178 38.000 0.167 0.000 1.236 349 I HN 0.637 nan 8.210 nan 0.000 0.429 350 R N 5.135 125.673 120.500 0.062 0.000 2.343 350 R HA 0.678 5.018 4.340 0.001 0.000 0.320 350 R C -1.611 174.703 176.300 0.023 0.000 0.956 350 R CA -0.624 55.492 56.100 0.027 0.000 0.836 350 R CB 1.354 31.662 30.300 0.013 0.000 1.151 350 R HN 0.793 nan 8.270 nan 0.000 0.450 351 I N 3.533 124.086 120.570 -0.029 0.000 2.336 351 I HA 0.217 4.387 4.170 0.001 0.000 0.292 351 I C -0.377 175.643 176.117 -0.161 0.000 0.991 351 I CA -0.369 60.868 61.300 -0.105 0.000 1.227 351 I CB 1.958 39.810 38.000 -0.247 0.000 1.366 351 I HN 0.648 nan 8.210 nan 0.000 0.466 352 S N 6.993 122.604 115.700 -0.149 0.000 2.733 352 S HA 0.662 5.133 4.470 0.001 0.000 0.294 352 S C -0.693 173.828 174.600 -0.130 0.000 1.149 352 S CA -0.925 57.196 58.200 -0.132 0.000 1.034 352 S CB 0.889 64.055 63.200 -0.058 0.000 1.015 352 S HN 0.416 nan 8.310 nan 0.000 0.486 353 L N 1.963 123.076 121.223 -0.184 0.000 2.469 353 L HA 0.788 5.129 4.340 0.001 0.000 0.253 353 L C 0.636 177.528 176.870 0.037 0.000 1.143 353 L CA -0.956 53.812 54.840 -0.120 0.000 0.804 353 L CB 0.794 42.708 42.059 -0.241 0.000 1.214 353 L HN 0.998 nan 8.230 nan 0.000 0.476 354 C N -1.551 117.830 119.300 0.134 0.000 3.154 354 C HA 0.368 4.829 4.460 0.001 0.000 0.312 354 C C 1.206 176.275 174.990 0.131 0.000 1.349 354 C CA -0.992 58.143 59.018 0.194 0.000 1.518 354 C CB 1.797 29.768 27.740 0.386 0.000 1.934 354 C HN 0.980 nan 8.230 nan 0.000 0.462 355 K N -0.033 120.369 120.400 0.003 0.000 2.281 355 K HA -0.174 4.147 4.320 0.001 0.000 0.203 355 K C 0.880 177.333 176.600 -0.245 0.000 1.046 355 K CA 1.919 58.101 56.287 -0.174 0.000 0.938 355 K CB -0.432 31.814 32.500 -0.424 0.000 0.737 355 K HN 0.891 nan 8.250 nan 0.000 0.458 356 Y N 1.330 121.724 120.300 0.156 0.000 2.511 356 Y HA 0.124 4.675 4.550 0.001 0.000 0.279 356 Y C 0.295 176.318 175.900 0.205 0.000 1.157 356 Y CA -0.787 57.390 58.100 0.128 0.000 1.300 356 Y CB 0.056 38.565 38.460 0.082 0.000 1.052 356 Y HN 0.122 nan 8.280 nan 0.000 0.529 357 N N 0.638 119.554 118.700 0.360 0.000 2.482 357 N HA 0.151 4.891 4.740 0.001 0.000 0.260 357 N C 0.087 175.819 175.510 0.371 0.000 1.236 357 N CA 0.333 53.608 53.050 0.375 0.000 0.938 357 N CB 0.688 39.391 38.487 0.360 0.000 1.128 357 N HN 0.050 nan 8.380 nan 0.000 0.448 358 T N -2.885 111.856 114.554 0.312 0.000 2.926 358 T HA 0.251 4.601 4.350 0.001 0.000 0.289 358 T C 0.779 175.601 174.700 0.203 0.000 1.054 358 T CA -0.862 61.400 62.100 0.270 0.000 1.015 358 T CB 1.807 70.801 68.868 0.211 0.000 1.167 358 T HN 0.566 nan 8.240 nan 0.000 0.526 359 E N 0.044 120.343 120.200 0.165 0.000 2.153 359 E HA -0.189 4.161 4.350 0.001 0.000 0.194 359 E C 1.766 178.455 176.600 0.149 0.000 0.988 359 E CA 1.191 57.665 56.400 0.123 0.000 0.811 359 E CB 0.000 29.760 29.700 0.099 0.000 0.746 359 E HN 0.812 nan 8.360 nan 0.000 0.466 360 E N 0.326 120.613 120.200 0.146 0.000 2.110 360 E HA -0.230 4.120 4.350 0.001 0.000 0.193 360 E C 1.761 178.471 176.600 0.182 0.000 0.988 360 E CA 1.212 57.697 56.400 0.142 0.000 0.804 360 E CB 0.090 29.854 29.700 0.106 0.000 0.745 360 E HN 0.366 nan 8.360 nan 0.000 0.458 361 E N -0.226 120.089 120.200 0.191 0.000 2.106 361 E HA -0.143 4.208 4.350 0.001 0.000 0.192 361 E C 2.180 179.000 176.600 0.366 0.000 0.984 361 E CA 1.051 57.576 56.400 0.208 0.000 0.806 361 E CB 0.164 29.970 29.700 0.176 0.000 0.750 361 E HN 0.126 nan 8.360 nan 0.000 0.458 362 V N 2.056 122.200 119.914 0.385 0.000 2.295 362 V HA -0.250 3.870 4.120 0.001 0.000 0.246 362 V C 1.690 177.984 176.094 0.334 0.000 1.049 362 V CA 1.944 64.472 62.300 0.380 0.000 1.024 362 V CB -0.414 31.525 31.823 0.194 0.000 0.648 362 V HN 0.209 nan 8.190 nan 0.000 0.447 363 D N -1.107 119.442 120.400 0.247 0.000 2.117 363 D HA -0.208 4.433 4.640 0.001 0.000 0.197 363 D C 1.912 178.335 176.300 0.205 0.000 0.987 363 D CA 1.595 55.709 54.000 0.191 0.000 0.829 363 D CB -0.274 40.616 40.800 0.150 0.000 0.961 363 D HN 0.608 nan 8.370 nan 0.000 0.460 364 Y N 0.189 120.563 120.300 0.123 0.000 2.200 364 Y HA -0.204 4.347 4.550 0.001 0.000 0.290 364 Y C 2.178 178.126 175.900 0.080 0.000 1.137 364 Y CA 1.235 59.383 58.100 0.079 0.000 1.163 364 Y CB -0.453 38.044 38.460 0.062 0.000 0.988 364 Y HN -0.077 nan 8.280 nan 0.000 0.518 365 F N 0.182 120.217 119.950 0.142 0.000 2.134 365 F HA -0.228 4.300 4.527 0.001 0.000 0.299 365 F C 1.834 177.620 175.800 -0.023 0.000 1.097 365 F CA 1.727 59.759 58.000 0.053 0.000 1.264 365 F CB -0.416 38.728 39.000 0.240 0.000 1.001 365 F HN 0.038 nan 8.300 nan 0.000 0.479 366 L N 0.234 121.595 121.223 0.230 0.000 2.093 366 L HA -0.205 4.135 4.340 0.001 0.000 0.208 366 L C 2.570 179.375 176.870 -0.109 0.000 1.085 366 L CA 1.646 56.541 54.840 0.091 0.000 0.755 366 L CB -0.710 41.448 42.059 0.166 0.000 0.904 366 L HN 0.136 nan 8.230 nan 0.000 0.435 367 K N 0.147 120.469 120.400 -0.129 0.000 2.001 367 K HA -0.178 4.143 4.320 0.001 0.000 0.208 367 K C 2.223 178.627 176.600 -0.327 0.000 1.048 367 K CA 1.145 57.318 56.287 -0.190 0.000 0.932 367 K CB 0.170 32.578 32.500 -0.154 0.000 0.715 367 K HN 0.016 nan 8.250 nan 0.000 0.437 368 K N 0.959 121.065 120.400 -0.491 0.000 2.097 368 K HA -0.118 4.203 4.320 0.001 0.000 0.205 368 K C 2.112 178.321 176.600 -0.652 0.000 1.050 368 K CA 1.063 56.969 56.287 -0.635 0.000 0.938 368 K CB -0.426 31.592 32.500 -0.804 0.000 0.718 368 K HN 0.338 nan 8.250 nan 0.000 0.442 369 I N 1.189 121.374 120.570 -0.640 0.000 2.394 369 I HA -0.243 3.928 4.170 0.001 0.000 0.251 369 I C 2.412 178.262 176.117 -0.445 0.000 1.136 369 I CA 1.147 62.083 61.300 -0.607 0.000 1.425 369 I CB 0.045 37.609 38.000 -0.727 0.000 1.079 369 I HN 0.254 nan 8.210 nan 0.000 0.425 370 E N 0.793 120.785 120.200 -0.346 0.000 2.072 370 E HA -0.267 4.084 4.350 0.001 0.000 0.191 370 E C 1.941 178.361 176.600 -0.301 0.000 0.985 370 E CA 1.380 57.620 56.400 -0.266 0.000 0.801 370 E CB -0.015 29.573 29.700 -0.187 0.000 0.750 370 E HN 0.554 nan 8.360 nan 0.000 0.452 371 E N 0.512 120.512 120.200 -0.333 0.000 2.038 371 E HA -0.203 4.148 4.350 0.001 0.000 0.195 371 E C 2.266 178.671 176.600 -0.326 0.000 1.000 371 E CA 1.430 57.609 56.400 -0.367 0.000 0.803 371 E CB -0.171 29.366 29.700 -0.270 0.000 0.750 371 E HN 0.362 nan 8.360 nan 0.000 0.448 372 I N 1.094 121.492 120.570 -0.288 0.000 2.151 372 I HA -0.326 3.844 4.170 0.001 0.000 0.243 372 I C 2.393 178.427 176.117 -0.139 0.000 1.080 372 I CA 1.182 62.390 61.300 -0.154 0.000 1.339 372 I CB -0.280 37.523 38.000 -0.328 0.000 1.039 372 I HN 0.135 nan 8.210 nan 0.000 0.409 373 L N 0.266 121.331 121.223 -0.263 0.000 2.093 373 L HA -0.188 4.153 4.340 0.001 0.000 0.208 373 L C 2.788 179.552 176.870 -0.178 0.000 1.085 373 L CA 1.611 56.301 54.840 -0.250 0.000 0.755 373 L CB -0.609 41.246 42.059 -0.340 0.000 0.904 373 L HN 0.380 nan 8.230 nan 0.000 0.435 374 S N -0.500 115.058 115.700 -0.237 0.000 2.406 374 S HA -0.122 4.348 4.470 0.001 0.000 0.228 374 S C 1.863 176.346 174.600 -0.195 0.000 1.020 374 S CA 0.687 58.737 58.200 -0.248 0.000 0.965 374 S CB -0.540 62.446 63.200 -0.355 0.000 0.798 374 S HN 0.238 nan 8.310 nan 0.000 0.488 375 F N 1.911 121.817 119.950 -0.073 0.000 2.206 375 F HA 0.359 4.887 4.527 0.001 0.000 0.298 375 F C 1.479 177.252 175.800 -0.045 0.000 1.090 375 F CA -0.214 57.758 58.000 -0.047 0.000 1.323 375 F CB -0.698 38.282 39.000 -0.033 0.000 1.028 375 F HN 0.152 nan 8.300 nan 0.000 0.492 376 L N 0.000 121.294 121.223 0.119 0.000 2.949 376 L HA 0.000 4.341 4.340 0.001 0.000 0.249 376 L CA 0.000 54.869 54.840 0.048 0.000 0.813 376 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 376 L HN 0.000 nan 8.230 nan 0.000 0.502