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 2g8j_1_A DATA FIRST_RESID 33 DATA SEQUENCE NAIKYLGQDY ENLRARCLQN GVLFQDDAFP PVSHSLGFKE LGPNSSKTYG DATA SEQUENCE IKWKRPTELL SNPQFIVDGA TRTDICQGAL GDCWLLAAIA SLTLNETILH DATA SEQUENCE RVVPYGQSFQ EGYAGIFHFQ LWQFGEWVDV VVDDLLPTKD GKLVFVHSAQ DATA SEQUENCE GNEFWSALLE KAYAKVNGSY EALSGGCTSE AFEDFTGGVT EWYDLQKAPS DATA SEQUENCE DLYQIILKAL ERGSLLGCSI NISDIRDLEA ITFKNLVRGH AYSVTDAKQV DATA SEQUENCE TYQGQRVNLI RMRNPWGEVE WKGPWSDNSY EWNKVDPYER EQLRVKMEDG DATA SEQUENCE EFWMSFRDFI REFTKLEICN LT 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.585 175.510 0.125 0.000 1.280 33 N CA 0.000 53.097 53.050 0.079 0.000 0.885 33 N CB 0.000 38.528 38.487 0.068 0.000 1.341 34 A N 2.236 125.146 122.820 0.150 0.000 2.565 34 A HA 0.222 5.643 4.320 1.835 0.000 0.237 34 A C 0.710 178.410 177.584 0.194 0.000 1.053 34 A CA 0.038 52.211 52.037 0.226 0.000 0.755 34 A CB -0.362 18.793 19.000 0.258 0.000 0.980 34 A HN 0.582 nan 8.150 nan 0.000 0.506 35 I N -0.628 120.066 120.570 0.206 0.000 2.823 35 I HA 0.377 5.647 4.170 1.835 0.000 0.290 35 I C 0.008 176.238 176.117 0.188 0.000 1.091 35 I CA -0.654 60.746 61.300 0.166 0.000 1.365 35 I CB 0.709 38.793 38.000 0.140 0.000 1.427 35 I HN 0.519 nan 8.210 nan 0.000 0.583 36 K N 4.214 124.707 120.400 0.156 0.000 2.285 36 K HA 0.198 5.619 4.320 1.835 0.000 0.286 36 K C -0.863 175.863 176.600 0.210 0.000 1.072 36 K CA -0.562 55.829 56.287 0.173 0.000 0.913 36 K CB 0.648 33.215 32.500 0.111 0.000 1.067 36 K HN 0.463 nan 8.250 nan 0.000 0.479 37 Y N 4.411 124.791 120.300 0.132 0.000 2.721 37 Y HA -0.115 5.535 4.550 1.833 0.000 0.329 37 Y C 0.861 176.822 175.900 0.103 0.000 1.211 37 Y CA 0.337 58.520 58.100 0.137 0.000 1.512 37 Y CB -0.091 38.468 38.460 0.165 0.000 1.249 37 Y HN 0.702 nan 8.280 nan 0.000 0.549 38 L N 5.120 126.135 121.223 -0.347 0.000 4.813 38 L HA -0.370 5.071 4.340 1.835 0.000 0.434 38 L C 1.321 178.117 176.870 -0.123 0.000 1.106 38 L CA 0.838 55.475 54.840 -0.339 0.000 0.991 38 L CB -1.989 39.788 42.059 -0.470 0.000 2.005 38 L HN 1.113 nan 8.230 nan 0.000 0.817 39 G N -0.802 107.974 108.800 -0.040 0.000 2.162 39 G HA2 -0.311 4.750 3.960 1.835 0.000 0.260 39 G HA3 -0.311 4.750 3.960 1.835 0.000 0.260 39 G C 0.230 175.139 174.900 0.016 0.000 0.976 39 G CA 0.650 45.748 45.100 -0.003 0.000 0.655 39 G HN 0.563 nan 8.290 nan 0.000 0.533 40 Q N 0.626 120.448 119.800 0.036 0.000 2.297 40 Q HA 0.349 5.789 4.340 1.835 0.000 0.267 40 Q C -0.690 175.342 176.000 0.053 0.000 1.006 40 Q CA 0.051 55.890 55.803 0.061 0.000 0.896 40 Q CB 0.943 29.754 28.738 0.122 0.000 1.186 40 Q HN 0.268 nan 8.270 nan 0.000 0.392 41 D N 2.301 122.698 120.400 -0.004 0.000 2.460 41 D HA 0.018 5.759 4.640 1.835 0.000 0.232 41 D C 0.078 176.314 176.300 -0.107 0.000 1.079 41 D CA -0.431 53.551 54.000 -0.030 0.000 0.864 41 D CB 0.380 41.151 40.800 -0.048 0.000 1.048 41 D HN 0.606 nan 8.370 nan 0.000 0.523 42 Y N 4.353 124.525 120.300 -0.213 0.000 2.014 42 Y HA -0.291 5.358 4.550 1.833 0.000 0.272 42 Y C 1.665 177.357 175.900 -0.347 0.000 1.164 42 Y CA 1.830 59.721 58.100 -0.347 0.000 1.114 42 Y CB 0.325 38.455 38.460 -0.550 0.000 0.961 42 Y HN 0.358 nan 8.280 nan 0.000 0.489 43 E N 0.298 120.190 120.200 -0.513 0.000 2.077 43 E HA -0.247 5.203 4.350 1.835 0.000 0.193 43 E C 2.030 178.384 176.600 -0.409 0.000 0.989 43 E CA 1.168 57.235 56.400 -0.555 0.000 0.800 43 E CB -0.709 28.842 29.700 -0.249 0.000 0.746 43 E HN 0.650 nan 8.360 nan 0.000 0.452 44 N N 0.885 119.419 118.700 -0.277 0.000 2.084 44 N HA -0.131 5.709 4.740 1.835 0.000 0.190 44 N C 2.128 177.490 175.510 -0.246 0.000 1.030 44 N CA 0.753 53.678 53.050 -0.208 0.000 0.849 44 N CB -0.012 38.395 38.487 -0.134 0.000 1.012 44 N HN 0.116 nan 8.380 nan 0.000 0.423 45 L N 0.916 121.950 121.223 -0.315 0.000 2.046 45 L HA -0.120 5.321 4.340 1.835 0.000 0.208 45 L C 2.900 179.527 176.870 -0.405 0.000 1.077 45 L CA 0.931 55.560 54.840 -0.353 0.000 0.747 45 L CB -0.462 41.269 42.059 -0.546 0.000 0.896 45 L HN 0.213 nan 8.230 nan 0.000 0.432 46 R N 0.299 120.464 120.500 -0.560 0.000 2.073 46 R HA -0.197 5.244 4.340 1.835 0.000 0.234 46 R C 2.311 178.405 176.300 -0.342 0.000 1.134 46 R CA 1.644 57.424 56.100 -0.533 0.000 0.952 46 R CB -0.275 29.550 30.300 -0.792 0.000 0.850 46 R HN 0.349 nan 8.270 nan 0.000 0.433 47 A N 0.970 123.605 122.820 -0.307 0.000 1.933 47 A HA -0.145 5.275 4.320 1.835 0.000 0.218 47 A C 2.187 179.682 177.584 -0.148 0.000 1.175 47 A CA 1.317 53.233 52.037 -0.201 0.000 0.628 47 A CB -0.366 18.529 19.000 -0.175 0.000 0.814 47 A HN 0.359 nan 8.150 nan 0.000 0.444 48 R N -1.126 119.287 120.500 -0.146 0.000 2.073 48 R HA -0.093 5.348 4.340 1.835 0.000 0.229 48 R C 2.243 178.499 176.300 -0.074 0.000 1.120 48 R CA 1.402 57.446 56.100 -0.093 0.000 0.967 48 R CB -0.735 29.518 30.300 -0.077 0.000 0.862 48 R HN 0.591 nan 8.270 nan 0.000 0.436 49 C N 0.911 120.157 119.300 -0.090 0.000 2.413 49 C HA -0.090 5.470 4.460 1.835 0.000 0.276 49 C C 2.601 177.551 174.990 -0.068 0.000 1.248 49 C CA 0.639 59.623 59.018 -0.058 0.000 1.742 49 C CB -0.907 26.798 27.740 -0.059 0.000 2.017 49 C HN 0.444 nan 8.230 nan 0.000 0.481 50 L N 0.261 121.424 121.223 -0.100 0.000 2.046 50 L HA -0.246 5.195 4.340 1.835 0.000 0.208 50 L C 2.810 179.650 176.870 -0.050 0.000 1.077 50 L CA 1.836 56.629 54.840 -0.078 0.000 0.747 50 L CB -0.781 41.222 42.059 -0.093 0.000 0.896 50 L HN 0.487 nan 8.230 nan 0.000 0.432 51 Q N 0.450 120.218 119.800 -0.054 0.000 2.124 51 Q HA -0.208 5.233 4.340 1.835 0.000 0.202 51 Q C 1.542 177.527 176.000 -0.026 0.000 0.977 51 Q CA 1.840 57.620 55.803 -0.038 0.000 0.850 51 Q CB -0.005 28.707 28.738 -0.043 0.000 0.901 51 Q HN 0.606 nan 8.270 nan 0.000 0.429 52 N N -0.981 117.704 118.700 -0.025 0.000 2.461 52 N HA 0.079 5.920 4.740 1.835 0.000 0.188 52 N C 0.386 175.892 175.510 -0.007 0.000 1.134 52 N CA 0.275 53.316 53.050 -0.014 0.000 0.878 52 N CB 0.447 38.928 38.487 -0.010 0.000 0.972 52 N HN 0.395 nan 8.380 nan 0.000 0.456 53 G N 1.189 109.983 108.800 -0.009 0.000 2.198 53 G HA2 -0.247 4.814 3.960 1.835 0.000 0.257 53 G HA3 -0.247 4.814 3.960 1.835 0.000 0.257 53 G C -0.018 174.886 174.900 0.007 0.000 1.042 53 G CA 0.647 45.748 45.100 0.001 0.000 0.791 53 G HN 0.326 nan 8.290 nan 0.000 0.502 54 V N -3.139 116.775 119.914 0.000 0.000 3.102 54 V HA 0.888 6.108 4.120 1.835 0.000 0.312 54 V C 0.400 176.494 176.094 -0.000 0.000 1.135 54 V CA -1.795 60.511 62.300 0.009 0.000 1.022 54 V CB 2.130 33.961 31.823 0.014 0.000 1.056 54 V HN 0.328 nan 8.190 nan 0.000 0.436 55 L N 2.213 123.445 121.223 0.014 0.000 2.325 55 L HA 0.486 5.926 4.340 1.835 0.000 0.279 55 L C -0.049 176.866 176.870 0.075 0.000 1.054 55 L CA -0.456 54.388 54.840 0.007 0.000 0.804 55 L CB 1.388 43.464 42.059 0.028 0.000 1.200 55 L HN 0.773 nan 8.230 nan 0.000 0.436 56 F N 2.789 122.691 119.950 -0.080 0.000 2.602 56 F HA 0.068 5.691 4.527 1.826 0.000 0.367 56 F C 0.063 175.874 175.800 0.019 0.000 1.126 56 F CA 0.090 58.070 58.000 -0.034 0.000 1.321 56 F CB 0.298 39.275 39.000 -0.038 0.000 1.094 56 F HN 0.421 nan 8.300 nan 0.000 0.594 57 Q N 4.043 123.458 119.800 -0.643 0.000 2.304 57 Q HA 0.167 5.608 4.340 1.835 0.000 0.270 57 Q C -1.564 173.843 176.000 -0.987 0.000 1.035 57 Q CA -0.992 54.448 55.803 -0.606 0.000 0.781 57 Q CB 1.937 30.501 28.738 -0.290 0.000 1.261 57 Q HN 0.508 nan 8.270 nan 0.000 0.444 58 D N 2.042 121.968 120.400 -0.790 0.000 2.393 58 D HA 0.047 5.788 4.640 1.835 0.000 0.232 58 D C 0.137 176.322 176.300 -0.191 0.000 1.192 58 D CA -0.009 53.666 54.000 -0.542 0.000 0.882 58 D CB 0.850 41.604 40.800 -0.077 0.000 1.038 58 D HN 0.399 nan 8.370 nan 0.000 0.499 59 D N 2.786 123.112 120.400 -0.123 0.000 2.221 59 D HA -0.140 5.601 4.640 1.835 0.000 0.204 59 D C 1.568 177.887 176.300 0.033 0.000 0.982 59 D CA 0.861 54.837 54.000 -0.041 0.000 0.857 59 D CB 0.157 40.953 40.800 -0.007 0.000 0.934 59 D HN 0.549 nan 8.370 nan 0.000 0.475 60 A N -1.109 121.773 122.820 0.104 0.000 2.167 60 A HA 0.057 5.478 4.320 1.835 0.000 0.214 60 A C 0.751 178.519 177.584 0.307 0.000 1.151 60 A CA 0.184 52.321 52.037 0.166 0.000 0.735 60 A CB -0.101 18.996 19.000 0.161 0.000 0.802 60 A HN 0.247 nan 8.150 nan 0.000 0.467 61 F N 0.259 120.241 119.950 0.054 0.000 2.946 61 F HA 0.258 5.882 4.527 1.828 0.000 0.399 61 F C -2.880 172.902 175.800 -0.031 0.000 1.269 61 F CA -1.756 56.285 58.000 0.068 0.000 1.165 61 F CB 1.469 40.555 39.000 0.144 0.000 2.380 61 F HN -0.022 nan 8.300 nan 0.000 0.589 62 P HA 0.226 nan 4.420 nan 0.000 0.274 62 P C -2.694 174.158 177.300 -0.746 0.000 1.246 62 P CA -1.586 61.287 63.100 -0.378 0.000 0.795 62 P CB 0.443 31.987 31.700 -0.259 0.000 1.006 63 P HA 0.127 nan 4.420 nan 0.000 0.230 63 P C -0.407 176.036 177.300 -1.428 0.000 1.791 63 P CA 0.269 62.315 63.100 -1.757 0.000 1.020 63 P CB 0.122 31.244 31.700 -0.962 0.000 1.977 64 V N 1.354 120.694 119.914 -0.957 0.000 3.202 64 V HA 0.256 5.477 4.120 1.835 0.000 0.306 64 V C 1.652 177.747 176.094 0.000 0.000 1.283 64 V CA -0.115 61.992 62.300 -0.321 0.000 1.065 64 V CB 2.057 33.718 31.823 -0.270 0.000 1.079 64 V HN 0.228 nan 8.190 nan 0.000 0.448 65 S N 0.323 116.036 115.700 0.022 0.000 2.399 65 S HA -0.203 5.368 4.470 1.835 0.000 0.231 65 S C 1.370 176.065 174.600 0.159 0.000 1.022 65 S CA 2.057 60.327 58.200 0.117 0.000 0.983 65 S CB -0.754 62.454 63.200 0.013 0.000 0.803 65 S HN 0.934 nan 8.310 nan 0.000 0.480 66 H N 1.806 120.942 119.070 0.110 0.000 2.489 66 H HA 0.002 5.658 4.556 1.834 0.000 0.293 66 H C 2.518 177.933 175.328 0.144 0.000 1.066 66 H CA 1.039 57.161 56.048 0.124 0.000 1.305 66 H CB -0.048 29.762 29.762 0.080 0.000 1.386 66 H HN 0.705 nan 8.280 nan 0.000 0.551 67 S N 0.402 116.190 115.700 0.148 0.000 2.436 67 S HA -0.045 5.526 4.470 1.835 0.000 0.228 67 S C 1.949 176.806 174.600 0.428 0.000 1.014 67 S CA 0.358 58.544 58.200 -0.024 0.000 0.950 67 S CB -0.212 62.610 63.200 -0.629 0.000 0.784 67 S HN 0.310 nan 8.310 nan 0.000 0.504 68 L N 0.990 122.507 121.223 0.491 0.000 2.023 68 L HA 0.317 5.757 4.340 1.835 0.000 0.205 68 L C 1.655 178.745 176.870 0.367 0.000 1.073 68 L CA 0.956 56.082 54.840 0.477 0.000 0.745 68 L CB -0.854 41.394 42.059 0.315 0.000 0.900 68 L HN 0.640 nan 8.230 nan 0.000 0.435 69 G N -1.727 107.260 108.800 0.311 0.000 2.360 69 G HA2 0.139 5.199 3.960 1.835 0.000 0.276 69 G HA3 0.139 5.199 3.960 1.835 0.000 0.276 69 G C -0.765 174.308 174.900 0.288 0.000 1.256 69 G CA -0.023 45.233 45.100 0.260 0.000 0.890 69 G HN 0.082 nan 8.290 nan 0.000 0.486 70 F N -1.656 118.369 119.950 0.125 0.000 2.938 70 F HA 0.587 6.214 4.527 1.833 0.000 0.370 70 F C 1.175 177.014 175.800 0.065 0.000 0.981 70 F CA 0.475 58.533 58.000 0.098 0.000 1.108 70 F CB 0.760 39.804 39.000 0.072 0.000 1.086 70 F HN 0.641 nan 8.300 nan 0.000 0.569 71 K N 0.852 120.983 120.400 -0.449 0.000 2.678 71 K HA 0.205 5.625 4.320 1.835 0.000 0.240 71 K C 1.510 177.982 176.600 -0.213 0.000 1.508 71 K CA 0.561 56.709 56.287 -0.232 0.000 0.824 71 K CB 0.092 32.458 32.500 -0.224 0.000 1.893 71 K HN 0.011 nan 8.250 nan 0.000 0.366 72 E N 0.883 120.919 120.200 -0.272 0.000 2.204 72 E HA -0.111 5.339 4.350 1.835 0.000 0.194 72 E C 0.961 177.477 176.600 -0.141 0.000 0.989 72 E CA 0.926 57.227 56.400 -0.166 0.000 0.824 72 E CB 0.225 29.842 29.700 -0.138 0.000 0.756 72 E HN 0.300 nan 8.360 nan 0.000 0.477 73 L N 1.018 122.138 121.223 -0.171 0.000 3.141 73 L HA 0.267 5.707 4.340 1.835 0.000 0.267 73 L C 0.781 177.623 176.870 -0.046 0.000 1.281 73 L CA -0.669 54.125 54.840 -0.076 0.000 1.037 73 L CB 0.959 43.023 42.059 0.008 0.000 1.407 73 L HN -0.042 nan 8.230 nan 0.000 0.566 74 G N 0.243 108.996 108.800 -0.078 0.000 2.616 74 G HA2 0.216 5.276 3.960 1.835 0.000 0.268 74 G HA3 0.216 5.276 3.960 1.835 0.000 0.268 74 G C -1.542 173.335 174.900 -0.038 0.000 1.213 74 G CA -0.754 44.347 45.100 0.001 0.000 0.926 74 G HN 0.007 nan 8.290 nan 0.000 0.523 75 P HA -0.100 nan 4.420 nan 0.000 0.218 75 P C 0.627 177.851 177.300 -0.127 0.000 1.148 75 P CA 1.219 64.310 63.100 -0.014 0.000 0.822 75 P CB 0.142 31.880 31.700 0.062 0.000 0.784 76 N N -0.692 117.920 118.700 -0.146 0.000 2.238 76 N HA 0.051 5.891 4.740 1.835 0.000 0.222 76 N C 0.017 175.250 175.510 -0.461 0.000 1.133 76 N CA -0.249 52.676 53.050 -0.208 0.000 0.854 76 N CB 0.135 38.644 38.487 0.037 0.000 1.041 76 N HN 0.133 nan 8.380 nan 0.000 0.510 77 S N -1.322 114.047 115.700 -0.552 0.000 2.616 77 S HA 0.241 5.812 4.470 1.835 0.000 0.277 77 S C 1.300 175.600 174.600 -0.500 0.000 1.234 77 S CA -0.755 57.217 58.200 -0.381 0.000 1.028 77 S CB 1.939 65.007 63.200 -0.220 0.000 0.988 77 S HN 0.030 nan 8.310 nan 0.000 0.522 78 S N 1.836 117.426 115.700 -0.183 0.000 2.374 78 S HA -0.177 5.394 4.470 1.835 0.000 0.227 78 S C 1.675 176.247 174.600 -0.046 0.000 1.037 78 S CA 1.674 59.862 58.200 -0.021 0.000 1.024 78 S CB -0.584 62.630 63.200 0.023 0.000 0.861 78 S HN 0.797 nan 8.310 nan 0.000 0.456 79 K N -0.161 120.184 120.400 -0.091 0.000 2.057 79 K HA -0.038 5.383 4.320 1.835 0.000 0.206 79 K C 2.322 178.867 176.600 -0.092 0.000 1.050 79 K CA 1.733 57.974 56.287 -0.076 0.000 0.935 79 K CB -0.540 31.924 32.500 -0.059 0.000 0.715 79 K HN 0.331 nan 8.250 nan 0.000 0.439 80 T N 0.603 115.072 114.554 -0.143 0.000 2.708 80 T HA -0.151 5.300 4.350 1.835 0.000 0.266 80 T C 1.496 176.175 174.700 -0.036 0.000 1.037 80 T CA 1.283 63.312 62.100 -0.118 0.000 1.146 80 T CB -0.353 68.413 68.868 -0.170 0.000 0.865 80 T HN 0.139 nan 8.240 nan 0.000 0.435 81 Y N 1.331 121.620 120.300 -0.017 0.000 2.241 81 Y HA -0.014 5.636 4.550 1.834 0.000 0.286 81 Y C 2.610 178.486 175.900 -0.039 0.000 1.166 81 Y CA 0.514 58.603 58.100 -0.019 0.000 1.203 81 Y CB -1.041 37.409 38.460 -0.017 0.000 0.977 81 Y HN 0.293 nan 8.280 nan 0.000 0.529 82 G N -1.031 107.820 108.800 0.085 0.000 2.985 82 G HA2 0.179 5.240 3.960 1.835 0.000 0.209 82 G HA3 0.179 5.240 3.960 1.835 0.000 0.209 82 G C 0.376 175.234 174.900 -0.070 0.000 1.165 82 G CA -0.142 44.958 45.100 -0.001 0.000 0.776 82 G HN 0.188 nan 8.290 nan 0.000 0.541 83 I N 0.695 121.214 120.570 -0.085 0.000 2.359 83 I HA 0.359 5.630 4.170 1.835 0.000 0.294 83 I C -0.413 175.627 176.117 -0.129 0.000 0.987 83 I CA -0.587 60.598 61.300 -0.192 0.000 1.225 83 I CB 1.932 39.748 38.000 -0.307 0.000 1.366 83 I HN -0.136 nan 8.210 nan 0.000 0.466 84 K N 5.005 125.311 120.400 -0.156 0.000 2.324 84 K HA 0.378 5.799 4.320 1.835 0.000 0.253 84 K C -1.714 174.842 176.600 -0.072 0.000 0.932 84 K CA -0.695 55.573 56.287 -0.032 0.000 0.799 84 K CB 2.037 34.541 32.500 0.006 0.000 1.154 84 K HN 0.331 nan 8.250 nan 0.000 0.425 85 W N 2.753 124.049 121.300 -0.008 0.000 2.311 85 W HA 0.296 6.051 4.660 1.824 0.000 0.310 85 W C 0.090 176.624 176.519 0.025 0.000 1.274 85 W CA -0.185 57.170 57.345 0.015 0.000 1.215 85 W CB 0.695 30.172 29.460 0.027 0.000 1.227 85 W HN 0.205 nan 8.180 nan 0.000 0.523 86 K N 3.000 123.533 120.400 0.220 0.000 2.498 86 K HA 0.467 5.888 4.320 1.835 0.000 0.254 86 K C -0.299 176.393 176.600 0.154 0.000 0.933 86 K CA -1.260 55.117 56.287 0.150 0.000 0.806 86 K CB 2.566 35.106 32.500 0.066 0.000 1.301 86 K HN 0.332 nan 8.250 nan 0.000 0.432 87 R N 1.557 122.146 120.500 0.148 0.000 2.582 87 R HA 0.109 5.550 4.340 1.835 0.000 0.271 87 R C -1.828 174.447 176.300 -0.042 0.000 1.078 87 R CA -1.739 54.450 56.100 0.148 0.000 1.127 87 R CB 0.118 30.567 30.300 0.248 0.000 1.038 87 R HN 0.271 nan 8.270 nan 0.000 0.500 88 P HA -0.163 nan 4.420 nan 0.000 0.219 88 P C 0.922 177.916 177.300 -0.509 0.000 1.146 88 P CA 1.405 64.028 63.100 -0.794 0.000 0.808 88 P CB 0.108 30.736 31.700 -1.787 0.000 0.779 89 T N -4.018 110.371 114.554 -0.275 0.000 3.118 89 T HA 0.022 5.473 4.350 1.835 0.000 0.260 89 T C 1.446 176.117 174.700 -0.048 0.000 1.139 89 T CA 0.715 62.724 62.100 -0.152 0.000 1.085 89 T CB -0.534 68.322 68.868 -0.019 0.000 0.934 89 T HN 0.233 nan 8.240 nan 0.000 0.518 90 E N 0.503 120.685 120.200 -0.029 0.000 2.276 90 E HA 0.250 5.701 4.350 1.835 0.000 0.193 90 E C 1.829 178.417 176.600 -0.021 0.000 0.983 90 E CA 0.138 56.539 56.400 0.002 0.000 0.861 90 E CB 0.020 29.743 29.700 0.039 0.000 0.817 90 E HN 0.443 nan 8.360 nan 0.000 0.485 91 L N 0.254 121.443 121.223 -0.056 0.000 2.162 91 L HA 0.139 5.580 4.340 1.835 0.000 0.205 91 L C 0.756 177.613 176.870 -0.022 0.000 1.086 91 L CA 0.603 55.424 54.840 -0.031 0.000 0.778 91 L CB 0.196 42.248 42.059 -0.011 0.000 0.928 91 L HN 0.003 nan 8.230 nan 0.000 0.446 92 L N -2.276 118.915 121.223 -0.053 0.000 2.393 92 L HA 0.255 5.695 4.340 1.835 0.000 0.260 92 L C 0.941 177.782 176.870 -0.048 0.000 1.002 92 L CA -0.243 54.580 54.840 -0.029 0.000 0.818 92 L CB 2.152 44.214 42.059 0.005 0.000 1.369 92 L HN -0.318 nan 8.230 nan 0.000 0.412 93 S N 0.721 116.408 115.700 -0.021 0.000 2.406 93 S HA -0.064 5.506 4.470 1.835 0.000 0.228 93 S C 0.844 175.430 174.600 -0.022 0.000 1.020 93 S CA 1.433 59.623 58.200 -0.017 0.000 0.965 93 S CB -0.104 63.096 63.200 0.001 0.000 0.798 93 S HN 0.684 nan 8.310 nan 0.000 0.488 94 N N 1.173 119.864 118.700 -0.016 0.000 2.723 94 N HA 0.365 6.205 4.740 1.835 0.000 0.290 94 N C -3.021 172.490 175.510 0.002 0.000 1.882 94 N CA -2.024 51.028 53.050 0.003 0.000 0.851 94 N CB 1.168 39.676 38.487 0.034 0.000 1.234 94 N HN 0.210 nan 8.380 nan 0.000 0.491 95 P HA 0.133 nan 4.420 nan 0.000 0.271 95 P C -0.852 176.437 177.300 -0.019 0.000 1.218 95 P CA 0.050 63.028 63.100 -0.203 0.000 0.780 95 P CB 1.045 32.172 31.700 -0.956 0.000 0.901 96 Q N 1.332 121.302 119.800 0.284 0.000 2.372 96 Q HA 0.235 5.675 4.340 1.835 0.000 0.273 96 Q C 0.185 176.682 176.000 0.828 0.000 1.078 96 Q CA -0.692 55.436 55.803 0.541 0.000 0.806 96 Q CB 1.934 30.873 28.738 0.334 0.000 1.332 96 Q HN 0.386 nan 8.270 nan 0.000 0.435 97 F N 1.872 122.257 119.950 0.725 0.000 2.060 97 F HA 0.118 4.796 4.527 0.253 0.000 0.295 97 F C 0.480 176.578 175.800 0.497 0.000 1.120 97 F CA 1.229 59.575 58.000 0.577 0.000 1.205 97 F CB 0.502 39.704 39.000 0.337 0.000 0.986 97 F HN 0.472 nan 8.300 nan 0.000 0.470 98 I N 0.515 121.326 120.570 0.400 0.000 2.545 98 I HA 0.348 5.618 4.170 1.835 0.000 0.292 98 I C -1.375 174.869 176.117 0.213 0.000 1.040 98 I CA -0.916 60.515 61.300 0.219 0.000 1.068 98 I CB 2.210 40.250 38.000 0.066 0.000 1.251 98 I HN -0.421 nan 8.210 nan 0.000 0.424 99 V N 4.459 124.478 119.914 0.174 0.000 2.483 99 V HA 0.303 5.524 4.120 1.835 0.000 0.297 99 V C -0.443 175.709 176.094 0.097 0.000 1.027 99 V CA -0.617 61.762 62.300 0.131 0.000 0.855 99 V CB 1.559 33.449 31.823 0.113 0.000 0.995 99 V HN 0.855 nan 8.190 nan 0.000 0.424 100 D N 3.399 123.845 120.400 0.077 0.000 2.708 100 D HA -0.146 5.594 4.640 1.835 0.000 0.236 100 D C 0.706 177.035 176.300 0.048 0.000 1.146 100 D CA 1.878 55.912 54.000 0.057 0.000 0.662 100 D CB -0.869 39.961 40.800 0.049 0.000 1.059 100 D HN 1.586 nan 8.370 nan 0.000 0.428 101 G N -0.935 107.890 108.800 0.042 0.000 2.733 101 G HA2 0.235 5.296 3.960 1.835 0.000 0.686 101 G HA3 0.235 5.296 3.960 1.835 0.000 0.686 101 G C -0.024 174.845 174.900 -0.051 0.000 1.373 101 G CA -0.000 45.103 45.100 0.006 0.000 0.838 101 G HN 1.076 nan 8.290 nan 0.000 0.588 102 A N 1.264 123.944 122.820 -0.234 0.000 2.415 102 A HA 0.830 6.251 4.320 1.835 0.000 0.309 102 A C 0.904 178.367 177.584 -0.202 0.000 1.356 102 A CA 1.137 52.840 52.037 -0.555 0.000 0.998 102 A CB -0.146 17.986 19.000 -1.447 0.000 1.145 102 A HN 2.339 nan 8.150 nan 0.000 0.545 103 T N -0.944 113.667 114.554 0.095 0.000 2.888 103 T HA 0.474 5.924 4.350 1.835 0.000 0.288 103 T C 1.146 175.928 174.700 0.137 0.000 1.063 103 T CA -0.504 61.641 62.100 0.075 0.000 1.010 103 T CB 1.134 70.024 68.868 0.037 0.000 1.214 103 T HN 0.658 nan 8.240 nan 0.000 0.533 104 R N -0.008 120.521 120.500 0.049 0.000 2.152 104 R HA -0.060 5.381 4.340 1.835 0.000 0.232 104 R C 1.794 178.091 176.300 -0.004 0.000 1.117 104 R CA 1.844 57.955 56.100 0.018 0.000 0.981 104 R CB -1.581 28.704 30.300 -0.026 0.000 0.870 104 R HN 0.786 nan 8.270 nan 0.000 0.451 105 T N -1.406 113.151 114.554 0.005 0.000 3.051 105 T HA -0.043 5.407 4.350 1.835 0.000 0.269 105 T C 0.782 175.460 174.700 -0.036 0.000 1.127 105 T CA 1.011 63.104 62.100 -0.012 0.000 1.107 105 T CB -0.103 68.766 68.868 0.003 0.000 0.898 105 T HN 0.173 nan 8.240 nan 0.000 0.517 106 D N 0.961 121.352 120.400 -0.014 0.000 2.363 106 D HA 0.109 5.850 4.640 1.835 0.000 0.226 106 D C 0.158 176.288 176.300 -0.284 0.000 1.020 106 D CA 0.252 54.194 54.000 -0.097 0.000 0.892 106 D CB 0.060 40.915 40.800 0.092 0.000 0.900 106 D HN 0.410 nan 8.370 nan 0.000 0.531 107 I N 1.625 122.064 120.570 -0.218 0.000 2.412 107 I HA 0.146 5.416 4.170 1.835 0.000 0.279 107 I C -0.496 175.477 176.117 -0.239 0.000 1.063 107 I CA -0.677 60.461 61.300 -0.271 0.000 1.193 107 I CB 0.360 38.241 38.000 -0.199 0.000 1.370 107 I HN -0.160 nan 8.210 nan 0.000 0.479 108 C N 5.212 124.293 119.300 -0.365 0.000 2.321 108 C HA 0.331 5.891 4.460 1.835 0.000 0.323 108 C C 0.751 175.449 174.990 -0.486 0.000 1.191 108 C CA -0.845 57.927 59.018 -0.409 0.000 1.455 108 C CB 0.800 28.214 27.740 -0.543 0.000 2.083 108 C HN 0.682 nan 8.230 nan 0.000 0.442 109 Q N 1.815 121.520 119.800 -0.157 0.000 2.315 109 Q HA 0.382 5.822 4.340 1.835 0.000 0.289 109 Q C 0.764 176.754 176.000 -0.017 0.000 1.044 109 Q CA 0.720 56.502 55.803 -0.036 0.000 0.920 109 Q CB 0.700 29.560 28.738 0.203 0.000 1.214 109 Q HN 0.923 nan 8.270 nan 0.000 0.392 110 G N 1.484 110.328 108.800 0.073 0.000 2.849 110 G HA2 0.506 5.567 3.960 1.835 0.000 0.174 110 G HA3 0.506 5.567 3.960 1.835 0.000 0.174 110 G C -0.877 174.090 174.900 0.112 0.000 1.370 110 G CA -0.150 45.037 45.100 0.145 0.000 1.040 110 G HN 0.762 nan 8.290 nan 0.000 0.582 111 A N -0.358 122.558 122.820 0.160 0.000 3.168 111 A HA 0.605 6.026 4.320 1.835 0.000 0.260 111 A C -0.569 177.162 177.584 0.246 0.000 1.598 111 A CA 0.012 52.126 52.037 0.128 0.000 1.285 111 A CB -0.796 18.224 19.000 0.033 0.000 1.149 111 A HN 0.629 nan 8.150 nan 0.000 0.630 112 L N -0.513 120.799 121.223 0.149 0.000 2.505 112 L HA 0.660 6.100 4.340 1.835 0.000 0.259 112 L C 0.600 177.506 176.870 0.061 0.000 0.952 112 L CA 0.061 54.923 54.840 0.036 0.000 0.840 112 L CB 1.859 43.793 42.059 -0.208 0.000 1.358 112 L HN 0.239 nan 8.230 nan 0.000 0.409 113 G N 1.112 109.961 108.800 0.081 0.000 3.375 113 G HA2 0.090 5.151 3.960 1.835 0.000 0.247 113 G HA3 0.090 5.151 3.960 1.835 0.000 0.247 113 G C 0.037 175.055 174.900 0.197 0.000 1.343 113 G CA 0.419 45.613 45.100 0.156 0.000 1.368 113 G HN 0.724 nan 8.290 nan 0.000 0.549 114 D N -0.351 120.066 120.400 0.027 0.000 2.722 114 D HA -0.030 5.711 4.640 1.835 0.000 0.239 114 D C 1.935 177.962 176.300 -0.455 0.000 1.249 114 D CA -0.262 53.558 54.000 -0.300 0.000 0.830 114 D CB -0.989 39.552 40.800 -0.431 0.000 1.025 114 D HN 0.249 nan 8.370 nan 0.000 0.486 115 C N -0.668 118.573 119.300 -0.098 0.000 2.401 115 C HA -0.114 5.447 4.460 1.835 0.000 0.276 115 C C 2.648 177.488 174.990 -0.250 0.000 1.233 115 C CA 0.616 59.552 59.018 -0.136 0.000 1.753 115 C CB -1.682 26.012 27.740 -0.078 0.000 2.029 115 C HN 0.652 nan 8.230 nan 0.000 0.478 116 W N 2.087 123.281 121.300 -0.178 0.000 2.318 116 W HA -0.159 5.607 4.660 1.844 0.000 0.313 116 W C 2.121 178.493 176.519 -0.244 0.000 1.221 116 W CA 1.148 58.359 57.345 -0.223 0.000 1.266 116 W CB -1.723 27.620 29.460 -0.195 0.000 1.150 116 W HN 0.360 nan 8.180 nan 0.000 0.496 117 L N 1.739 122.264 121.223 -1.163 0.000 2.017 117 L HA -0.136 5.304 4.340 1.835 0.000 0.208 117 L C 2.641 179.205 176.870 -0.510 0.000 1.073 117 L CA 1.943 56.146 54.840 -1.061 0.000 0.745 117 L CB -1.044 40.087 42.059 -1.548 0.000 0.894 117 L HN -0.018 nan 8.230 nan 0.000 0.432 118 L N -0.754 120.194 121.223 -0.458 0.000 2.093 118 L HA -0.109 5.332 4.340 1.835 0.000 0.208 118 L C 2.693 179.459 176.870 -0.175 0.000 1.085 118 L CA 0.953 55.627 54.840 -0.276 0.000 0.755 118 L CB -1.060 40.854 42.059 -0.241 0.000 0.904 118 L HN 0.379 nan 8.230 nan 0.000 0.435 119 A N 0.466 123.179 122.820 -0.179 0.000 1.908 119 A HA -0.198 5.222 4.320 1.835 0.000 0.218 119 A C 2.558 180.174 177.584 0.053 0.000 1.181 119 A CA 1.885 53.867 52.037 -0.093 0.000 0.627 119 A CB -0.617 18.311 19.000 -0.121 0.000 0.818 119 A HN 0.403 nan 8.150 nan 0.000 0.445 120 A N -0.065 122.798 122.820 0.072 0.000 1.898 120 A HA -0.050 5.370 4.320 1.835 0.000 0.216 120 A C 2.116 179.898 177.584 0.330 0.000 1.181 120 A CA 1.460 53.726 52.037 0.380 0.000 0.620 120 A CB -0.602 18.579 19.000 0.302 0.000 0.819 120 A HN 0.506 nan 8.150 nan 0.000 0.442 121 I N -0.140 120.521 120.570 0.153 0.000 2.226 121 I HA -0.286 4.984 4.170 1.835 0.000 0.245 121 I C 2.981 179.086 176.117 -0.019 0.000 1.100 121 I CA 1.083 62.353 61.300 -0.050 0.000 1.374 121 I CB -0.450 37.463 38.000 -0.146 0.000 1.057 121 I HN 0.354 nan 8.210 nan 0.000 0.413 122 A N 0.334 123.146 122.820 -0.013 0.000 1.908 122 A HA -0.211 5.209 4.320 1.835 0.000 0.218 122 A C 2.504 180.085 177.584 -0.006 0.000 1.181 122 A CA 2.324 54.353 52.037 -0.014 0.000 0.627 122 A CB -0.789 18.184 19.000 -0.044 0.000 0.818 122 A HN 0.398 nan 8.150 nan 0.000 0.445 123 S N -0.543 115.180 115.700 0.037 0.000 2.382 123 S HA -0.144 5.427 4.470 1.835 0.000 0.228 123 S C 1.831 176.408 174.600 -0.037 0.000 1.027 123 S CA 1.350 59.555 58.200 0.008 0.000 0.991 123 S CB -0.467 62.774 63.200 0.068 0.000 0.823 123 S HN 0.482 nan 8.310 nan 0.000 0.469 124 L N 2.313 123.526 121.223 -0.017 0.000 2.081 124 L HA -0.168 5.273 4.340 1.835 0.000 0.212 124 L C 2.571 179.366 176.870 -0.125 0.000 1.080 124 L CA 2.283 57.071 54.840 -0.087 0.000 0.754 124 L CB -1.375 40.566 42.059 -0.196 0.000 0.893 124 L HN 0.523 nan 8.230 nan 0.000 0.433 125 T N -3.338 111.154 114.554 -0.104 0.000 2.977 125 T HA -0.170 5.280 4.350 1.835 0.000 0.271 125 T C 1.738 176.374 174.700 -0.106 0.000 1.105 125 T CA 1.373 63.398 62.100 -0.126 0.000 1.116 125 T CB -0.718 68.117 68.868 -0.056 0.000 0.878 125 T HN 0.430 nan 8.240 nan 0.000 0.509 126 L N 0.644 121.814 121.223 -0.088 0.000 2.599 126 L HA 0.271 5.712 4.340 1.835 0.000 0.230 126 L C 1.051 177.875 176.870 -0.077 0.000 1.141 126 L CA 0.062 54.854 54.840 -0.080 0.000 0.877 126 L CB -0.341 41.667 42.059 -0.086 0.000 1.009 126 L HN 0.234 nan 8.230 nan 0.000 0.447 127 N N 0.255 118.903 118.700 -0.086 0.000 2.626 127 N HA 0.035 5.876 4.740 1.835 0.000 0.249 127 N C 0.646 176.113 175.510 -0.071 0.000 1.021 127 N CA -0.070 52.937 53.050 -0.072 0.000 0.886 127 N CB 1.463 39.905 38.487 -0.075 0.000 1.149 127 N HN -0.053 nan 8.380 nan 0.000 0.517 128 E N 1.726 121.903 120.200 -0.037 0.000 2.070 128 E HA -0.156 5.295 4.350 1.835 0.000 0.197 128 E C 0.932 177.552 176.600 0.033 0.000 1.004 128 E CA 2.156 58.564 56.400 0.013 0.000 0.805 128 E CB 0.125 29.855 29.700 0.051 0.000 0.744 128 E HN 0.627 nan 8.360 nan 0.000 0.451 129 T N 0.475 115.035 114.554 0.011 0.000 2.652 129 T HA -0.180 5.271 4.350 1.835 0.000 0.267 129 T C 1.783 176.467 174.700 -0.026 0.000 1.039 129 T CA 1.469 63.575 62.100 0.010 0.000 1.153 129 T CB -0.374 68.487 68.868 -0.011 0.000 0.863 129 T HN 0.193 nan 8.240 nan 0.000 0.428 130 I N 1.152 121.691 120.570 -0.051 0.000 2.500 130 I HA 0.080 5.351 4.170 1.835 0.000 0.252 130 I C 1.938 177.989 176.117 -0.110 0.000 1.142 130 I CA 0.494 61.758 61.300 -0.059 0.000 1.451 130 I CB -0.736 37.258 38.000 -0.011 0.000 1.093 130 I HN 0.111 nan 8.210 nan 0.000 0.430 131 L N 0.831 121.945 121.223 -0.181 0.000 1.990 131 L HA -0.259 5.181 4.340 1.835 0.000 0.213 131 L C 2.303 178.893 176.870 -0.467 0.000 1.072 131 L CA 2.091 56.712 54.840 -0.365 0.000 0.755 131 L CB -1.132 40.640 42.059 -0.478 0.000 0.889 131 L HN 0.363 nan 8.230 nan 0.000 0.432 132 H N -1.139 117.787 119.070 -0.239 0.000 2.539 132 H HA 0.075 5.722 4.556 1.818 0.000 0.267 132 H C 2.114 177.298 175.328 -0.240 0.000 0.982 132 H CA 0.622 56.451 56.048 -0.364 0.000 1.146 132 H CB 0.178 29.595 29.762 -0.575 0.000 1.382 132 H HN 0.425 nan 8.280 nan 0.000 0.577 133 R N 0.492 120.937 120.500 -0.091 0.000 2.057 133 R HA -0.065 5.376 4.340 1.835 0.000 0.229 133 R C 1.911 178.173 176.300 -0.062 0.000 1.136 133 R CA 1.045 57.076 56.100 -0.115 0.000 0.952 133 R CB -0.186 29.984 30.300 -0.216 0.000 0.848 133 R HN -0.033 nan 8.270 nan 0.000 0.430 134 V N 0.351 120.252 119.914 -0.022 0.000 2.427 134 V HA -0.078 5.143 4.120 1.835 0.000 0.248 134 V C 0.678 176.853 176.094 0.134 0.000 1.051 134 V CA 1.124 63.488 62.300 0.107 0.000 1.048 134 V CB 0.295 32.140 31.823 0.036 0.000 0.666 134 V HN 0.109 nan 8.190 nan 0.000 0.456 135 V N 2.292 122.192 119.914 -0.024 0.000 2.239 135 V HA 0.328 5.549 4.120 1.835 0.000 0.267 135 V C -2.491 173.509 176.094 -0.156 0.000 1.056 135 V CA -1.786 60.521 62.300 0.012 0.000 0.830 135 V CB 0.734 32.504 31.823 -0.087 0.000 1.090 135 V HN 0.323 nan 8.190 nan 0.000 0.459 136 P HA 0.125 nan 4.420 nan 0.000 0.269 136 P C -0.525 176.656 177.300 -0.199 0.000 1.209 136 P CA 0.034 62.975 63.100 -0.264 0.000 0.776 136 P CB 0.384 31.826 31.700 -0.430 0.000 0.876 137 Y N 0.617 120.904 120.300 -0.021 0.000 2.357 137 Y HA 0.368 6.022 4.550 1.840 0.000 0.340 137 Y C 2.029 177.907 175.900 -0.037 0.000 1.260 137 Y CA 1.424 59.506 58.100 -0.029 0.000 1.425 137 Y CB -0.060 38.354 38.460 -0.077 0.000 1.326 137 Y HN 0.736 nan 8.280 nan 0.000 0.580 138 G N 0.705 109.603 108.800 0.162 0.000 2.134 138 G HA2 -0.203 4.858 3.960 1.835 0.000 0.209 138 G HA3 -0.203 4.858 3.960 1.835 0.000 0.209 138 G C -0.438 174.463 174.900 0.002 0.000 0.993 138 G CA -0.552 44.599 45.100 0.085 0.000 0.669 138 G HN 0.528 nan 8.290 nan 0.000 0.519 139 Q N 0.235 119.970 119.800 -0.109 0.000 2.293 139 Q HA 0.689 6.130 4.340 1.835 0.000 0.261 139 Q C -0.189 175.693 176.000 -0.197 0.000 0.960 139 Q CA -0.025 55.587 55.803 -0.318 0.000 0.882 139 Q CB 2.166 30.421 28.738 -0.804 0.000 1.275 139 Q HN 0.393 nan 8.270 nan 0.000 0.445 140 S N 1.321 116.965 115.700 -0.093 0.000 2.596 140 S HA 0.485 6.056 4.470 1.835 0.000 0.270 140 S C -0.918 173.687 174.600 0.008 0.000 1.155 140 S CA -0.602 57.639 58.200 0.068 0.000 0.827 140 S CB 0.679 63.949 63.200 0.115 0.000 1.130 140 S HN 0.570 nan 8.310 nan 0.000 0.467 141 F N 1.536 121.632 119.950 0.243 0.000 2.765 141 F HA 0.289 5.855 4.527 1.732 0.000 0.302 141 F C 1.552 177.288 175.800 -0.107 0.000 1.111 141 F CA -0.089 57.867 58.000 -0.074 0.000 1.359 141 F CB 0.337 39.253 39.000 -0.140 0.000 1.097 141 F HN 0.466 nan 8.300 nan 0.000 0.577 142 Q N -0.175 119.734 119.800 0.182 0.000 3.062 142 Q HA 0.121 5.562 4.340 1.835 0.000 0.229 142 Q C 0.216 176.304 176.000 0.146 0.000 1.163 142 Q CA -0.461 55.429 55.803 0.145 0.000 0.322 142 Q CB -0.424 28.391 28.738 0.129 0.000 5.731 142 Q HN -0.008 nan 8.270 nan 0.000 0.328 143 E N 0.095 120.359 120.200 0.106 0.000 2.480 143 E HA 0.260 5.711 4.350 1.835 0.000 0.258 143 E C 0.376 177.016 176.600 0.066 0.000 0.984 143 E CA 1.303 57.750 56.400 0.078 0.000 0.930 143 E CB -0.113 29.620 29.700 0.054 0.000 0.936 143 E HN 0.591 nan 8.360 nan 0.000 0.466 144 G N 3.595 112.426 108.800 0.050 0.000 2.179 144 G HA2 -0.359 4.701 3.960 1.835 0.000 0.260 144 G HA3 -0.359 4.701 3.960 1.835 0.000 0.260 144 G C -0.085 174.805 174.900 -0.018 0.000 0.977 144 G CA 0.236 45.332 45.100 -0.006 0.000 0.641 144 G HN 0.667 nan 8.290 nan 0.000 0.533 145 Y N 0.919 121.176 120.300 -0.072 0.000 2.632 145 Y HA 0.354 5.994 4.550 1.816 0.000 0.329 145 Y C 0.798 176.658 175.900 -0.066 0.000 1.174 145 Y CA 0.572 58.616 58.100 -0.094 0.000 1.469 145 Y CB 0.774 39.251 38.460 0.028 0.000 1.242 145 Y HN 0.692 nan 8.280 nan 0.000 0.540 146 A N 4.492 126.872 122.820 -0.733 0.000 2.573 146 A HA 0.472 5.893 4.320 1.835 0.000 0.269 146 A C 1.020 178.226 177.584 -0.630 0.000 0.901 146 A CA 0.062 51.735 52.037 -0.606 0.000 1.066 146 A CB -0.766 18.043 19.000 -0.318 0.000 1.221 146 A HN 1.785 nan 8.150 nan 0.000 0.483 147 G N -0.109 108.013 108.800 -1.130 0.000 2.160 147 G HA2 -0.214 4.846 3.960 1.835 0.000 0.251 147 G HA3 -0.214 4.846 3.960 1.835 0.000 0.251 147 G C 0.051 175.012 174.900 0.102 0.000 1.008 147 G CA 0.645 45.560 45.100 -0.308 0.000 0.724 147 G HN 1.250 nan 8.290 nan 0.000 0.514 148 I N -0.826 119.646 120.570 -0.164 0.000 2.582 148 I HA 0.832 6.103 4.170 1.835 0.000 0.292 148 I C -0.764 175.189 176.117 -0.274 0.000 1.066 148 I CA -1.538 59.779 61.300 0.029 0.000 1.053 148 I CB 1.246 39.106 38.000 -0.233 0.000 1.241 148 I HN -0.076 nan 8.210 nan 0.000 0.421 149 F N 4.465 124.585 119.950 0.283 0.000 2.640 149 F HA 0.616 6.397 4.527 2.089 0.000 0.324 149 F C -0.473 175.350 175.800 0.039 0.000 1.077 149 F CA -0.459 57.599 58.000 0.097 0.000 0.965 149 F CB 1.795 40.871 39.000 0.128 0.000 1.351 149 F HN 0.552 nan 8.300 nan 0.000 0.487 150 H N -1.484 117.318 119.070 -0.448 0.000 3.016 150 H HA 0.802 6.458 4.556 1.834 0.000 0.362 150 H C -2.129 172.757 175.328 -0.737 0.000 1.233 150 H CA -1.152 54.651 56.048 -0.407 0.000 1.124 150 H CB 2.128 31.577 29.762 -0.522 0.000 1.850 150 H HN 0.400 nan 8.280 nan 0.000 0.549 151 F N -0.244 119.724 119.950 0.030 0.000 2.645 151 F HA 0.356 5.948 4.527 1.776 0.000 0.310 151 F C -0.621 175.246 175.800 0.111 0.000 1.102 151 F CA -0.836 57.177 58.000 0.021 0.000 0.952 151 F CB 2.852 41.936 39.000 0.140 0.000 1.326 151 F HN 0.656 nan 8.300 nan 0.000 0.456 152 Q N 2.269 122.269 119.800 0.333 0.000 2.316 152 Q HA 0.767 6.208 4.340 1.835 0.000 0.264 152 Q C -1.805 174.508 176.000 0.523 0.000 0.987 152 Q CA -0.538 55.493 55.803 0.379 0.000 0.852 152 Q CB 1.711 30.630 28.738 0.301 0.000 1.287 152 Q HN 0.687 nan 8.270 nan 0.000 0.448 153 L N 2.019 123.522 121.223 0.467 0.000 2.354 153 L HA 0.511 5.952 4.340 1.835 0.000 0.264 153 L C -0.914 176.038 176.870 0.138 0.000 1.008 153 L CA -0.950 54.111 54.840 0.369 0.000 0.819 153 L CB 1.927 44.065 42.059 0.131 0.000 1.339 153 L HN 0.683 nan 8.230 nan 0.000 0.420 154 W N 3.663 124.718 121.300 -0.409 0.000 2.357 154 W HA 0.352 6.111 4.660 1.831 0.000 0.317 154 W C -1.358 174.870 176.519 -0.485 0.000 1.101 154 W CA -0.158 56.698 57.345 -0.814 0.000 1.380 154 W CB 1.231 30.012 29.460 -1.131 0.000 1.266 154 W HN 0.527 nan 8.180 nan 0.000 0.419 155 Q N 5.197 124.458 119.800 -0.898 0.000 2.345 155 Q HA 0.211 5.651 4.340 1.835 0.000 0.275 155 Q C -0.211 175.268 176.000 -0.868 0.000 1.063 155 Q CA -0.827 54.405 55.803 -0.953 0.000 0.819 155 Q CB 1.804 29.947 28.738 -0.991 0.000 1.356 155 Q HN 0.535 nan 8.270 nan 0.000 0.418 156 F N 0.252 119.913 119.950 -0.481 0.000 3.084 156 F HA -0.235 5.393 4.527 1.835 0.000 0.286 156 F C 1.131 176.644 175.800 -0.479 0.000 0.855 156 F CA 1.201 58.983 58.000 -0.363 0.000 1.091 156 F CB -2.257 36.610 39.000 -0.221 0.000 1.177 156 F HN 0.908 nan 8.300 nan 0.000 0.542 157 G N -0.628 107.748 108.800 -0.708 0.000 2.225 157 G HA2 -0.234 4.826 3.960 1.835 0.000 0.267 157 G HA3 -0.234 4.826 3.960 1.835 0.000 0.267 157 G C 0.014 174.332 174.900 -0.971 0.000 1.024 157 G CA 0.572 45.162 45.100 -0.850 0.000 0.784 157 G HN 0.548 nan 8.290 nan 0.000 0.507 158 E N -1.705 117.824 120.200 -1.119 0.000 2.367 158 E HA 0.406 5.856 4.350 1.835 0.000 0.273 158 E C -0.789 175.560 176.600 -0.418 0.000 0.903 158 E CA -1.030 55.081 56.400 -0.481 0.000 0.764 158 E CB 1.051 30.695 29.700 -0.093 0.000 1.252 158 E HN 0.241 nan 8.360 nan 0.000 0.446 159 W N 1.436 122.861 121.300 0.208 0.000 2.388 159 W HA 0.316 6.074 4.660 1.830 0.000 0.308 159 W C -0.189 176.427 176.519 0.161 0.000 1.263 159 W CA -0.226 57.281 57.345 0.270 0.000 1.286 159 W CB 0.730 30.375 29.460 0.309 0.000 1.294 159 W HN 0.056 nan 8.180 nan 0.000 0.493 160 V N 3.323 123.454 119.914 0.362 0.000 2.604 160 V HA 0.187 5.408 4.120 1.835 0.000 0.305 160 V C -0.662 175.608 176.094 0.293 0.000 1.043 160 V CA -1.072 61.393 62.300 0.275 0.000 0.888 160 V CB 1.938 33.873 31.823 0.186 0.000 0.995 160 V HN 0.340 nan 8.190 nan 0.000 0.429 161 D N 2.404 122.976 120.400 0.287 0.000 2.249 161 D HA 0.523 6.263 4.640 1.835 0.000 0.246 161 D C -0.822 175.664 176.300 0.310 0.000 1.114 161 D CA -0.027 54.148 54.000 0.291 0.000 0.854 161 D CB 1.472 42.434 40.800 0.270 0.000 1.132 161 D HN 0.323 nan 8.370 nan 0.000 0.461 162 V N 5.158 125.259 119.914 0.311 0.000 2.409 162 V HA 0.339 5.560 4.120 1.835 0.000 0.291 162 V C 0.188 176.511 176.094 0.383 0.000 1.020 162 V CA -0.901 61.600 62.300 0.335 0.000 0.848 162 V CB 1.330 33.272 31.823 0.199 0.000 0.990 162 V HN 0.518 nan 8.190 nan 0.000 0.430 163 V N 4.592 124.739 119.914 0.388 0.000 2.716 163 V HA 0.941 6.161 4.120 1.835 0.000 0.304 163 V C -0.182 176.212 176.094 0.500 0.000 1.053 163 V CA -0.455 62.088 62.300 0.406 0.000 0.984 163 V CB 1.713 33.711 31.823 0.291 0.000 1.021 163 V HN 0.928 nan 8.190 nan 0.000 0.467 164 V N 0.740 121.004 119.914 0.583 0.000 3.049 164 V HA 0.727 5.948 4.120 1.835 0.000 0.309 164 V C -0.646 175.889 176.094 0.735 0.000 1.148 164 V CA -0.557 62.129 62.300 0.643 0.000 0.990 164 V CB 1.522 33.713 31.823 0.613 0.000 1.039 164 V HN 1.188 nan 8.190 nan 0.000 0.430 165 D N 1.215 122.006 120.400 0.651 0.000 2.377 165 D HA 0.278 6.019 4.640 1.835 0.000 0.245 165 D C 0.370 177.019 176.300 0.583 0.000 1.196 165 D CA 0.102 54.450 54.000 0.580 0.000 0.962 165 D CB 0.835 41.750 40.800 0.192 0.000 1.127 165 D HN 0.780 nan 8.370 nan 0.000 0.471 166 D N 0.068 120.822 120.400 0.590 0.000 2.342 166 D HA 0.028 5.769 4.640 1.835 0.000 0.221 166 D C 0.212 176.795 176.300 0.472 0.000 1.101 166 D CA -0.446 53.920 54.000 0.610 0.000 0.837 166 D CB -0.633 40.654 40.800 0.811 0.000 0.938 166 D HN 0.321 nan 8.370 nan 0.000 0.508 167 L N 0.682 122.162 121.223 0.427 0.000 2.513 167 L HA 0.153 5.594 4.340 1.835 0.000 0.272 167 L C 0.232 177.482 176.870 0.633 0.000 1.187 167 L CA 0.265 55.379 54.840 0.457 0.000 0.895 167 L CB 0.395 42.682 42.059 0.380 0.000 1.147 167 L HN -0.052 nan 8.230 nan 0.000 0.483 168 L N 5.457 126.951 121.223 0.450 0.000 2.354 168 L HA 0.518 5.959 4.340 1.835 0.000 0.269 168 L C -2.320 174.465 176.870 -0.142 0.000 1.005 168 L CA -2.099 52.902 54.840 0.269 0.000 0.819 168 L CB 2.189 44.387 42.059 0.231 0.000 1.311 168 L HN 0.316 nan 8.230 nan 0.000 0.423 169 P HA 0.086 nan 4.420 nan 0.000 0.266 169 P C -0.865 176.101 177.300 -0.557 0.000 1.215 169 P CA 0.006 62.575 63.100 -0.886 0.000 0.763 169 P CB 0.584 31.648 31.700 -1.061 0.000 0.806 170 T N 0.519 114.810 114.554 -0.437 0.000 2.901 170 T HA 0.697 6.147 4.350 1.835 0.000 0.293 170 T C -1.083 173.453 174.700 -0.275 0.000 1.084 170 T CA -1.017 60.903 62.100 -0.299 0.000 1.008 170 T CB 2.051 70.824 68.868 -0.158 0.000 1.170 170 T HN 0.229 nan 8.240 nan 0.000 0.509 171 K N 0.676 120.939 120.400 -0.229 0.000 2.535 171 K HA 0.397 5.817 4.320 1.835 0.000 0.250 171 K C -1.055 175.462 176.600 -0.138 0.000 0.948 171 K CA -0.512 55.668 56.287 -0.179 0.000 0.796 171 K CB 0.921 33.301 32.500 -0.200 0.000 1.216 171 K HN 0.746 nan 8.250 nan 0.000 0.432 172 D N 3.361 123.701 120.400 -0.101 0.000 2.708 172 D HA -0.199 5.542 4.640 1.835 0.000 0.236 172 D C 0.639 176.891 176.300 -0.080 0.000 1.146 172 D CA 1.914 55.865 54.000 -0.081 0.000 0.662 172 D CB -1.191 39.560 40.800 -0.081 0.000 1.059 172 D HN 1.106 nan 8.370 nan 0.000 0.428 173 G N -1.245 107.510 108.800 -0.076 0.000 2.179 173 G HA2 -0.336 4.725 3.960 1.835 0.000 0.260 173 G HA3 -0.336 4.725 3.960 1.835 0.000 0.260 173 G C 0.239 175.097 174.900 -0.069 0.000 0.977 173 G CA 0.714 45.778 45.100 -0.059 0.000 0.641 173 G HN 0.393 nan 8.290 nan 0.000 0.533 174 K N -0.019 120.314 120.400 -0.111 0.000 2.259 174 K HA 0.605 6.026 4.320 1.835 0.000 0.249 174 K C 0.594 177.086 176.600 -0.180 0.000 0.942 174 K CA -0.963 55.239 56.287 -0.142 0.000 0.816 174 K CB 1.933 34.321 32.500 -0.187 0.000 1.155 174 K HN 0.176 nan 8.250 nan 0.000 0.428 175 L N 2.025 123.147 121.223 -0.168 0.000 2.490 175 L HA -0.031 5.409 4.340 1.835 0.000 0.274 175 L C 1.666 178.356 176.870 -0.299 0.000 1.201 175 L CA -0.236 54.493 54.840 -0.185 0.000 0.869 175 L CB 0.285 42.306 42.059 -0.064 0.000 1.123 175 L HN 0.381 nan 8.230 nan 0.000 0.484 176 V N 3.058 122.689 119.914 -0.471 0.000 2.535 176 V HA -0.122 5.099 4.120 1.835 0.000 0.246 176 V C 0.975 176.757 176.094 -0.520 0.000 1.045 176 V CA 1.315 63.220 62.300 -0.658 0.000 1.058 176 V CB -0.386 30.765 31.823 -1.119 0.000 0.689 176 V HN 0.484 nan 8.190 nan 0.000 0.461 177 F N -1.270 118.593 119.950 -0.145 0.000 2.725 177 F HA 0.452 6.075 4.527 1.827 0.000 0.215 177 F C 0.597 176.411 175.800 0.023 0.000 1.181 177 F CA -1.235 56.710 58.000 -0.092 0.000 0.982 177 F CB -0.623 38.268 39.000 -0.181 0.000 2.121 177 F HN -0.322 nan 8.300 nan 0.000 0.589 178 V N 1.965 122.003 119.914 0.206 0.000 2.872 178 V HA 0.201 5.422 4.120 1.835 0.000 0.307 178 V C -0.317 175.768 176.094 -0.014 0.000 1.072 178 V CA 0.105 62.396 62.300 -0.015 0.000 1.148 178 V CB 0.018 31.761 31.823 -0.134 0.000 0.954 178 V HN 0.738 nan 8.190 nan 0.000 0.490 179 H N 2.749 121.723 119.070 -0.161 0.000 3.008 179 H HA 0.507 6.160 4.556 1.828 0.000 0.354 179 H C -0.811 174.363 175.328 -0.257 0.000 1.252 179 H CA -0.711 55.202 56.048 -0.226 0.000 1.117 179 H CB 1.503 31.151 29.762 -0.189 0.000 1.857 179 H HN 0.551 nan 8.280 nan 0.000 0.547 180 S N -0.751 114.813 115.700 -0.226 0.000 2.616 180 S HA 0.494 6.064 4.470 1.835 0.000 0.277 180 S C 1.332 175.876 174.600 -0.094 0.000 1.234 180 S CA 0.062 58.125 58.200 -0.228 0.000 1.028 180 S CB 0.956 64.004 63.200 -0.254 0.000 0.988 180 S HN 0.792 nan 8.310 nan 0.000 0.522 181 A N 2.624 125.399 122.820 -0.075 0.000 2.024 181 A HA -0.041 5.380 4.320 1.835 0.000 0.220 181 A C 1.258 178.825 177.584 -0.029 0.000 1.164 181 A CA 1.298 53.321 52.037 -0.024 0.000 0.643 181 A CB -0.602 18.388 19.000 -0.016 0.000 0.806 181 A HN 0.757 nan 8.150 nan 0.000 0.451 182 Q N 0.501 120.271 119.800 -0.050 0.000 2.369 182 Q HA 0.450 5.890 4.340 1.835 0.000 0.247 182 Q C 1.022 176.951 176.000 -0.118 0.000 1.083 182 Q CA 0.399 56.169 55.803 -0.054 0.000 0.905 182 Q CB 0.490 29.213 28.738 -0.024 0.000 1.305 182 Q HN 0.265 nan 8.270 nan 0.000 0.465 183 G N 3.515 112.255 108.800 -0.100 0.000 2.535 183 G HA2 -0.270 4.791 3.960 1.835 0.000 0.218 183 G HA3 -0.270 4.791 3.960 1.835 0.000 0.218 183 G C 0.672 175.444 174.900 -0.213 0.000 1.122 183 G CA 0.735 45.747 45.100 -0.146 0.000 0.769 183 G HN 0.842 nan 8.290 nan 0.000 0.549 184 N N -1.163 117.444 118.700 -0.156 0.000 2.273 184 N HA 0.181 6.022 4.740 1.835 0.000 0.231 184 N C 0.104 175.535 175.510 -0.132 0.000 1.134 184 N CA -0.344 52.668 53.050 -0.064 0.000 0.856 184 N CB 0.431 38.957 38.487 0.064 0.000 1.068 184 N HN 0.277 nan 8.380 nan 0.000 0.510 185 E N 0.192 120.145 120.200 -0.411 0.000 2.166 185 E HA 0.210 5.661 4.350 1.835 0.000 0.275 185 E C -0.941 175.295 176.600 -0.607 0.000 0.941 185 E CA -0.766 55.490 56.400 -0.240 0.000 0.784 185 E CB 0.733 30.384 29.700 -0.083 0.000 1.115 185 E HN 0.275 nan 8.360 nan 0.000 0.399 186 F N 3.438 123.416 119.950 0.047 0.000 2.746 186 F HA 0.117 5.675 4.527 1.718 0.000 0.320 186 F C 1.415 177.135 175.800 -0.132 0.000 1.097 186 F CA -0.793 57.211 58.000 0.007 0.000 1.195 186 F CB 0.165 39.278 39.000 0.188 0.000 1.056 186 F HN 0.640 nan 8.300 nan 0.000 0.562 187 W N 1.130 122.243 121.300 -0.311 0.000 2.338 187 W HA -0.213 5.459 4.660 1.686 0.000 0.304 187 W C 1.855 178.244 176.519 -0.216 0.000 1.212 187 W CA 1.646 58.607 57.345 -0.640 0.000 1.264 187 W CB -1.554 27.277 29.460 -1.048 0.000 1.142 187 W HN 0.166 nan 8.180 nan 0.000 0.512 188 S N 1.594 116.491 115.700 -1.337 0.000 2.387 188 S HA 0.058 5.629 4.470 1.835 0.000 0.226 188 S C 2.249 176.537 174.600 -0.520 0.000 1.026 188 S CA 1.325 58.771 58.200 -1.258 0.000 0.972 188 S CB -0.967 61.313 63.200 -1.534 0.000 0.814 188 S HN 0.325 nan 8.310 nan 0.000 0.477 189 A N 2.247 124.885 122.820 -0.303 0.000 1.908 189 A HA 0.092 5.513 4.320 1.835 0.000 0.218 189 A C 2.316 179.956 177.584 0.093 0.000 1.181 189 A CA 1.537 53.565 52.037 -0.016 0.000 0.627 189 A CB -0.920 18.165 19.000 0.142 0.000 0.818 189 A HN 0.536 nan 8.150 nan 0.000 0.445 190 L N -1.192 120.108 121.223 0.129 0.000 2.093 190 L HA -0.123 5.318 4.340 1.835 0.000 0.208 190 L C 2.513 179.323 176.870 -0.101 0.000 1.085 190 L CA 0.871 55.871 54.840 0.267 0.000 0.755 190 L CB -0.469 41.910 42.059 0.534 0.000 0.904 190 L HN 0.452 nan 8.230 nan 0.000 0.435 191 L N 0.245 121.139 121.223 -0.548 0.000 2.017 191 L HA -0.221 5.219 4.340 1.835 0.000 0.208 191 L C 2.489 179.133 176.870 -0.375 0.000 1.073 191 L CA 1.844 56.099 54.840 -0.975 0.000 0.745 191 L CB -0.635 41.007 42.059 -0.696 0.000 0.894 191 L HN 0.301 nan 8.230 nan 0.000 0.432 192 E N -0.463 119.610 120.200 -0.212 0.000 2.118 192 E HA -0.311 5.140 4.350 1.835 0.000 0.195 192 E C 2.250 178.830 176.600 -0.034 0.000 0.992 192 E CA 1.425 57.772 56.400 -0.089 0.000 0.804 192 E CB -0.133 29.549 29.700 -0.031 0.000 0.741 192 E HN 0.544 nan 8.360 nan 0.000 0.458 193 K N 0.066 120.505 120.400 0.066 0.000 2.057 193 K HA -0.152 5.268 4.320 1.835 0.000 0.207 193 K C 2.070 178.651 176.600 -0.033 0.000 1.049 193 K CA 1.174 57.518 56.287 0.095 0.000 0.931 193 K CB -0.193 32.558 32.500 0.417 0.000 0.714 193 K HN 0.165 nan 8.250 nan 0.000 0.440 194 A N 0.197 123.022 122.820 0.009 0.000 1.902 194 A HA -0.201 5.219 4.320 1.835 0.000 0.217 194 A C 2.040 179.555 177.584 -0.116 0.000 1.181 194 A CA 1.366 53.408 52.037 0.008 0.000 0.623 194 A CB -0.853 18.230 19.000 0.139 0.000 0.818 194 A HN 0.547 nan 8.150 nan 0.000 0.443 195 Y N 0.309 120.485 120.300 -0.207 0.000 2.200 195 Y HA -0.062 5.586 4.550 1.830 0.000 0.290 195 Y C 2.723 178.453 175.900 -0.283 0.000 1.137 195 Y CA 1.117 59.090 58.100 -0.212 0.000 1.163 195 Y CB -0.336 38.027 38.460 -0.162 0.000 0.988 195 Y HN 0.335 nan 8.280 nan 0.000 0.518 196 A N 0.292 122.975 122.820 -0.228 0.000 1.883 196 A HA -0.290 5.131 4.320 1.835 0.000 0.217 196 A C 2.243 179.480 177.584 -0.577 0.000 1.186 196 A CA 2.111 53.925 52.037 -0.372 0.000 0.624 196 A CB -0.830 17.752 19.000 -0.698 0.000 0.822 196 A HN 0.521 nan 8.150 nan 0.000 0.444 197 K N 0.003 119.814 120.400 -0.982 0.000 2.020 197 K HA -0.180 5.241 4.320 1.835 0.000 0.212 197 K C 1.872 178.161 176.600 -0.519 0.000 1.050 197 K CA 2.378 57.887 56.287 -1.296 0.000 0.929 197 K CB -0.490 31.475 32.500 -0.892 0.000 0.714 197 K HN 0.477 nan 8.250 nan 0.000 0.443 198 V N -0.800 118.838 119.914 -0.459 0.000 2.626 198 V HA -0.117 5.103 4.120 1.835 0.000 0.252 198 V C 1.362 177.278 176.094 -0.296 0.000 1.067 198 V CA 1.817 63.856 62.300 -0.436 0.000 1.081 198 V CB -0.590 30.811 31.823 -0.703 0.000 0.686 198 V HN 0.312 nan 8.190 nan 0.000 0.468 199 N N 0.599 119.114 118.700 -0.309 0.000 2.336 199 N HA 0.209 6.049 4.740 1.835 0.000 0.189 199 N C 1.576 177.070 175.510 -0.027 0.000 1.113 199 N CA 1.085 54.038 53.050 -0.161 0.000 0.858 199 N CB 1.158 39.568 38.487 -0.129 0.000 0.970 199 N HN 0.763 nan 8.380 nan 0.000 0.471 200 G N 0.706 109.503 108.800 -0.004 0.000 2.313 200 G HA2 -0.260 4.801 3.960 1.835 0.000 0.215 200 G HA3 -0.260 4.801 3.960 1.835 0.000 0.215 200 G C 0.067 175.186 174.900 0.365 0.000 1.023 200 G CA 0.325 45.516 45.100 0.152 0.000 0.626 200 G HN 0.629 nan 8.290 nan 0.000 0.503 201 S N -1.886 114.012 115.700 0.330 0.000 2.627 201 S HA 0.586 6.157 4.470 1.835 0.000 0.268 201 S C 0.243 175.038 174.600 0.325 0.000 1.130 201 S CA 0.103 58.599 58.200 0.493 0.000 0.819 201 S CB 0.590 64.078 63.200 0.479 0.000 1.100 201 S HN 0.448 nan 8.310 nan 0.000 0.465 202 Y N 0.813 121.301 120.300 0.312 0.000 2.181 202 Y HA -0.036 5.609 4.550 1.826 0.000 0.288 202 Y C 2.692 178.596 175.900 0.008 0.000 1.146 202 Y CA 2.070 60.198 58.100 0.047 0.000 1.164 202 Y CB -0.103 38.232 38.460 -0.207 0.000 0.982 202 Y HN 0.934 nan 8.280 nan 0.000 0.515 203 E N 0.158 120.500 120.200 0.237 0.000 2.153 203 E HA -0.214 5.237 4.350 1.835 0.000 0.194 203 E C 2.220 178.977 176.600 0.262 0.000 0.988 203 E CA 0.787 57.261 56.400 0.123 0.000 0.811 203 E CB -0.180 29.453 29.700 -0.113 0.000 0.746 203 E HN 0.441 nan 8.360 nan 0.000 0.466 204 A N 0.629 123.671 122.820 0.370 0.000 2.131 204 A HA -0.122 5.299 4.320 1.835 0.000 0.220 204 A C 1.919 179.670 177.584 0.279 0.000 1.158 204 A CA 0.854 53.087 52.037 0.325 0.000 0.665 204 A CB -0.408 18.731 19.000 0.233 0.000 0.795 204 A HN 0.317 nan 8.150 nan 0.000 0.460 205 L N -0.174 121.223 121.223 0.290 0.000 2.591 205 L HA 0.075 5.516 4.340 1.835 0.000 0.228 205 L C 0.338 177.494 176.870 0.478 0.000 1.133 205 L CA -0.213 54.891 54.840 0.440 0.000 0.880 205 L CB -0.112 42.079 42.059 0.221 0.000 1.033 205 L HN 0.097 nan 8.230 nan 0.000 0.450 206 S N 1.428 117.304 115.700 0.293 0.000 2.414 206 S HA 0.456 6.026 4.470 1.835 0.000 0.290 206 S C 0.696 175.433 174.600 0.228 0.000 1.160 206 S CA 0.134 58.477 58.200 0.238 0.000 1.069 206 S CB 0.328 63.603 63.200 0.124 0.000 1.012 206 S HN 0.546 nan 8.310 nan 0.000 0.510 207 G N 2.188 111.165 108.800 0.295 0.000 3.153 207 G HA2 0.342 5.403 3.960 1.835 0.000 0.686 207 G HA3 0.342 5.403 3.960 1.835 0.000 0.686 207 G C -0.142 174.561 174.900 -0.329 0.000 0.995 207 G CA -0.506 44.632 45.100 0.063 0.000 0.783 207 G HN 1.162 nan 8.290 nan 0.000 0.551 208 G N -0.487 107.829 108.800 -0.806 0.000 2.427 208 G HA2 0.657 5.718 3.960 1.835 0.000 0.306 208 G HA3 0.657 5.718 3.960 1.835 0.000 0.306 208 G C -0.949 173.323 174.900 -1.046 0.000 1.280 208 G CA 0.327 44.494 45.100 -1.554 0.000 0.837 208 G HN 1.670 nan 8.290 nan 0.000 0.482 209 C N 0.634 119.350 119.300 -0.974 0.000 2.322 209 C HA 0.563 6.124 4.460 1.835 0.000 0.324 209 C C 1.863 176.729 174.990 -0.206 0.000 1.249 209 C CA 0.040 58.801 59.018 -0.429 0.000 1.453 209 C CB 0.427 27.951 27.740 -0.359 0.000 2.145 209 C HN 0.846 nan 8.230 nan 0.000 0.466 210 T N 1.160 115.626 114.554 -0.147 0.000 2.737 210 T HA -0.165 5.286 4.350 1.835 0.000 0.269 210 T C 1.957 176.282 174.700 -0.625 0.000 1.040 210 T CA 2.087 63.995 62.100 -0.321 0.000 1.142 210 T CB -0.038 68.555 68.868 -0.458 0.000 0.861 210 T HN 0.733 nan 8.240 nan 0.000 0.456 211 S N 0.726 116.189 115.700 -0.395 0.000 2.423 211 S HA -0.080 5.491 4.470 1.835 0.000 0.231 211 S C 2.087 176.670 174.600 -0.027 0.000 1.014 211 S CA 0.784 58.896 58.200 -0.147 0.000 0.965 211 S CB -0.214 62.995 63.200 0.015 0.000 0.785 211 S HN 0.587 nan 8.310 nan 0.000 0.495 212 E N 1.177 121.332 120.200 -0.075 0.000 2.047 212 E HA -0.099 5.351 4.350 1.835 0.000 0.191 212 E C 2.386 179.014 176.600 0.046 0.000 0.987 212 E CA 1.044 57.434 56.400 -0.017 0.000 0.799 212 E CB -0.224 29.418 29.700 -0.097 0.000 0.752 212 E HN 0.508 nan 8.360 nan 0.000 0.449 213 A N 1.105 123.959 122.820 0.058 0.000 1.933 213 A HA -0.164 5.257 4.320 1.835 0.000 0.218 213 A C 1.879 179.336 177.584 -0.213 0.000 1.175 213 A CA 1.000 52.911 52.037 -0.211 0.000 0.628 213 A CB -0.626 18.171 19.000 -0.338 0.000 0.814 213 A HN 0.133 nan 8.150 nan 0.000 0.444 214 F N 0.463 120.381 119.950 -0.053 0.000 2.091 214 F HA -0.168 5.457 4.527 1.831 0.000 0.299 214 F C 2.391 178.211 175.800 0.032 0.000 1.103 214 F CA 1.503 59.532 58.000 0.048 0.000 1.228 214 F CB -1.165 37.878 39.000 0.070 0.000 0.984 214 F HN 0.380 nan 8.300 nan 0.000 0.477 215 E N -0.250 120.078 120.200 0.212 0.000 2.077 215 E HA -0.194 5.257 4.350 1.835 0.000 0.193 215 E C 1.670 178.343 176.600 0.122 0.000 0.989 215 E CA 1.352 57.828 56.400 0.127 0.000 0.800 215 E CB -0.193 29.582 29.700 0.124 0.000 0.746 215 E HN 0.284 nan 8.360 nan 0.000 0.452 216 D N -0.314 120.108 120.400 0.037 0.000 2.310 216 D HA -0.109 5.632 4.640 1.835 0.000 0.212 216 D C 0.858 177.212 176.300 0.089 0.000 0.965 216 D CA 0.779 54.779 54.000 -0.001 0.000 0.879 216 D CB 0.019 40.777 40.800 -0.070 0.000 0.921 216 D HN 0.167 nan 8.370 nan 0.000 0.510 217 F N -0.346 119.748 119.950 0.240 0.000 2.695 217 F HA 0.160 5.793 4.527 1.843 0.000 0.303 217 F C 1.948 177.964 175.800 0.359 0.000 1.091 217 F CA 0.303 58.473 58.000 0.283 0.000 1.300 217 F CB -0.043 39.084 39.000 0.212 0.000 1.071 217 F HN -0.032 nan 8.300 nan 0.000 0.578 218 T N -6.095 108.678 114.554 0.366 0.000 3.100 218 T HA 0.346 5.797 4.350 1.835 0.000 0.255 218 T C 1.672 176.357 174.700 -0.024 0.000 0.893 218 T CA 0.547 62.820 62.100 0.289 0.000 0.882 218 T CB 0.172 69.122 68.868 0.138 0.000 1.266 218 T HN 0.199 nan 8.240 nan 0.000 0.528 219 G N 1.459 109.930 108.800 -0.547 0.000 2.153 219 G HA2 -0.004 5.057 3.960 1.835 0.000 0.252 219 G HA3 -0.004 5.057 3.960 1.835 0.000 0.252 219 G C 0.542 175.103 174.900 -0.565 0.000 0.994 219 G CA 0.242 44.547 45.100 -1.325 0.000 0.698 219 G HN 1.093 nan 8.290 nan 0.000 0.521 220 G N -1.578 107.077 108.800 -0.240 0.000 2.543 220 G HA2 0.614 5.675 3.960 1.835 0.000 0.290 220 G HA3 0.614 5.675 3.960 1.835 0.000 0.290 220 G C -0.038 174.829 174.900 -0.055 0.000 1.310 220 G CA -0.019 45.014 45.100 -0.111 0.000 1.025 220 G HN 0.895 nan 8.290 nan 0.000 0.502 221 V N 0.841 120.742 119.914 -0.020 0.000 2.383 221 V HA 0.422 5.642 4.120 1.835 0.000 0.275 221 V C 0.579 176.701 176.094 0.047 0.000 1.036 221 V CA -0.492 61.815 62.300 0.011 0.000 0.889 221 V CB 0.749 32.574 31.823 0.005 0.000 0.985 221 V HN 0.955 nan 8.190 nan 0.000 0.459 222 T N 2.229 116.830 114.554 0.079 0.000 2.829 222 T HA 0.758 6.209 4.350 1.835 0.000 0.282 222 T C -0.555 174.217 174.700 0.119 0.000 0.990 222 T CA -0.739 61.440 62.100 0.132 0.000 1.028 222 T CB 1.666 70.639 68.868 0.175 0.000 0.951 222 T HN 0.860 nan 8.240 nan 0.000 0.460 223 E N 2.988 123.270 120.200 0.137 0.000 2.367 223 E HA 0.559 6.009 4.350 1.835 0.000 0.273 223 E C -1.210 175.474 176.600 0.141 0.000 0.903 223 E CA -1.236 55.197 56.400 0.055 0.000 0.764 223 E CB 2.032 31.687 29.700 -0.075 0.000 1.252 223 E HN 0.880 nan 8.360 nan 0.000 0.446 224 W N 1.716 122.906 121.300 -0.182 0.000 2.962 224 W HA 0.615 6.376 4.660 1.834 0.000 0.341 224 W C -2.191 174.125 176.519 -0.340 0.000 1.155 224 W CA -1.195 56.091 57.345 -0.099 0.000 1.165 224 W CB 0.530 29.989 29.460 -0.001 0.000 1.435 224 W HN 0.556 nan 8.180 nan 0.000 0.546 225 Y N 1.409 121.770 120.300 0.102 0.000 2.391 225 Y HA 0.170 5.820 4.550 1.834 0.000 0.341 225 Y C -0.016 175.906 175.900 0.037 0.000 0.965 225 Y CA -0.726 57.302 58.100 -0.119 0.000 1.067 225 Y CB 1.636 40.115 38.460 0.031 0.000 1.199 225 Y HN 0.291 nan 8.280 nan 0.000 0.450 226 D N 3.546 123.911 120.400 -0.059 0.000 2.336 226 D HA 0.133 5.874 4.640 1.835 0.000 0.249 226 D C 0.608 176.979 176.300 0.119 0.000 1.213 226 D CA 0.280 54.364 54.000 0.141 0.000 0.870 226 D CB 0.980 41.798 40.800 0.031 0.000 1.076 226 D HN 0.678 nan 8.370 nan 0.000 0.483 227 L N 2.871 124.164 121.223 0.116 0.000 2.362 227 L HA -0.134 5.307 4.340 1.835 0.000 0.219 227 L C 1.665 178.523 176.870 -0.019 0.000 1.134 227 L CA 0.682 55.528 54.840 0.011 0.000 0.807 227 L CB -0.071 41.916 42.059 -0.121 0.000 0.927 227 L HN 0.345 nan 8.230 nan 0.000 0.447 228 Q N 0.006 119.812 119.800 0.010 0.000 2.444 228 Q HA -0.013 5.428 4.340 1.835 0.000 0.206 228 Q C 0.597 176.605 176.000 0.014 0.000 0.948 228 Q CA 0.799 56.604 55.803 0.002 0.000 0.946 228 Q CB 0.240 28.985 28.738 0.011 0.000 1.027 228 Q HN 0.267 nan 8.270 nan 0.000 0.513 229 K N -0.495 119.920 120.400 0.025 0.000 3.012 229 K HA 0.409 5.830 4.320 1.835 0.000 0.207 229 K C -0.917 175.707 176.600 0.041 0.000 1.130 229 K CA -0.288 56.013 56.287 0.023 0.000 1.021 229 K CB 1.149 33.654 32.500 0.008 0.000 0.736 229 K HN 0.006 nan 8.250 nan 0.000 0.448 230 A N 2.862 125.715 122.820 0.056 0.000 2.520 230 A HA 0.215 5.636 4.320 1.835 0.000 0.245 230 A C -1.897 175.748 177.584 0.101 0.000 1.072 230 A CA -0.793 51.302 52.037 0.097 0.000 0.761 230 A CB -0.403 18.654 19.000 0.096 0.000 1.004 230 A HN 0.127 nan 8.150 nan 0.000 0.499 231 P HA 0.109 nan 4.420 nan 0.000 0.272 231 P C 0.856 178.214 177.300 0.096 0.000 1.223 231 P CA 0.073 63.229 63.100 0.093 0.000 0.784 231 P CB 0.944 32.706 31.700 0.103 0.000 0.923 232 S N 0.258 116.003 115.700 0.076 0.000 2.469 232 S HA -0.164 5.407 4.470 1.835 0.000 0.238 232 S C 0.946 175.588 174.600 0.070 0.000 0.998 232 S CA 1.136 59.383 58.200 0.078 0.000 0.957 232 S CB -0.796 62.436 63.200 0.054 0.000 0.764 232 S HN 0.628 nan 8.310 nan 0.000 0.514 233 D N 0.415 120.844 120.400 0.048 0.000 2.388 233 D HA 0.129 5.870 4.640 1.835 0.000 0.221 233 D C 1.376 177.666 176.300 -0.017 0.000 1.133 233 D CA -0.383 53.626 54.000 0.015 0.000 0.831 233 D CB -0.149 40.653 40.800 0.004 0.000 0.962 233 D HN 0.351 nan 8.370 nan 0.000 0.502 234 L N 0.086 121.323 121.223 0.023 0.000 2.042 234 L HA -0.138 5.303 4.340 1.835 0.000 0.210 234 L C 2.064 178.838 176.870 -0.161 0.000 1.076 234 L CA 1.561 56.381 54.840 -0.032 0.000 0.749 234 L CB -0.918 41.235 42.059 0.157 0.000 0.893 234 L HN 0.129 nan 8.230 nan 0.000 0.432 235 Y N -0.592 119.426 120.300 -0.471 0.000 2.181 235 Y HA -0.290 5.361 4.550 1.835 0.000 0.288 235 Y C 2.532 178.193 175.900 -0.399 0.000 1.146 235 Y CA 1.764 59.404 58.100 -0.768 0.000 1.164 235 Y CB 0.081 37.929 38.460 -1.020 0.000 0.982 235 Y HN 0.299 nan 8.280 nan 0.000 0.515 236 Q N 0.226 119.898 119.800 -0.213 0.000 2.119 236 Q HA -0.163 5.278 4.340 1.835 0.000 0.201 236 Q C 2.397 178.265 176.000 -0.219 0.000 0.972 236 Q CA 1.736 57.421 55.803 -0.196 0.000 0.847 236 Q CB -0.404 28.280 28.738 -0.089 0.000 0.903 236 Q HN 0.625 nan 8.270 nan 0.000 0.433 237 I N 0.251 120.701 120.570 -0.199 0.000 2.226 237 I HA -0.269 5.002 4.170 1.835 0.000 0.245 237 I C 2.197 178.178 176.117 -0.226 0.000 1.100 237 I CA 0.968 62.162 61.300 -0.178 0.000 1.374 237 I CB -0.236 37.654 38.000 -0.185 0.000 1.057 237 I HN 0.122 nan 8.210 nan 0.000 0.413 238 I N 0.277 120.655 120.570 -0.320 0.000 2.202 238 I HA -0.281 4.990 4.170 1.835 0.000 0.242 238 I C 2.462 178.363 176.117 -0.360 0.000 1.091 238 I CA 1.310 62.406 61.300 -0.339 0.000 1.368 238 I CB -0.234 37.520 38.000 -0.411 0.000 1.058 238 I HN 0.176 nan 8.210 nan 0.000 0.410 239 L N 0.694 121.636 121.223 -0.469 0.000 2.013 239 L HA -0.283 5.158 4.340 1.835 0.000 0.212 239 L C 2.650 179.384 176.870 -0.228 0.000 1.073 239 L CA 1.658 56.272 54.840 -0.376 0.000 0.753 239 L CB -0.554 41.273 42.059 -0.388 0.000 0.890 239 L HN 0.235 nan 8.230 nan 0.000 0.432 240 K N -0.047 120.238 120.400 -0.192 0.000 2.057 240 K HA -0.164 5.257 4.320 1.835 0.000 0.206 240 K C 2.114 178.645 176.600 -0.116 0.000 1.050 240 K CA 1.223 57.432 56.287 -0.129 0.000 0.935 240 K CB -0.048 32.391 32.500 -0.102 0.000 0.715 240 K HN 0.276 nan 8.250 nan 0.000 0.439 241 A N 1.256 123.999 122.820 -0.129 0.000 1.898 241 A HA -0.097 5.323 4.320 1.835 0.000 0.216 241 A C 2.098 179.608 177.584 -0.123 0.000 1.181 241 A CA 1.140 53.111 52.037 -0.110 0.000 0.620 241 A CB -0.591 18.348 19.000 -0.102 0.000 0.819 241 A HN 0.298 nan 8.150 nan 0.000 0.442 242 L N -0.694 120.439 121.223 -0.149 0.000 2.042 242 L HA -0.228 5.212 4.340 1.835 0.000 0.210 242 L C 2.663 179.465 176.870 -0.114 0.000 1.076 242 L CA 1.812 56.566 54.840 -0.143 0.000 0.749 242 L CB -0.494 41.465 42.059 -0.166 0.000 0.893 242 L HN 0.525 nan 8.230 nan 0.000 0.432 243 E N 1.362 121.496 120.200 -0.109 0.000 2.097 243 E HA -0.263 5.188 4.350 1.835 0.000 0.196 243 E C 2.031 178.588 176.600 -0.071 0.000 1.000 243 E CA 1.725 58.075 56.400 -0.083 0.000 0.804 243 E CB -0.071 29.580 29.700 -0.081 0.000 0.740 243 E HN 0.521 nan 8.360 nan 0.000 0.454 244 R N -1.317 119.139 120.500 -0.074 0.000 2.310 244 R HA 0.268 5.708 4.340 1.835 0.000 0.202 244 R C 1.305 177.564 176.300 -0.067 0.000 0.933 244 R CA 0.651 56.714 56.100 -0.063 0.000 1.054 244 R CB -0.143 30.123 30.300 -0.057 0.000 0.985 244 R HN 0.161 nan 8.270 nan 0.000 0.489 245 G N 0.751 109.502 108.800 -0.081 0.000 2.143 245 G HA2 -0.311 4.750 3.960 1.835 0.000 0.248 245 G HA3 -0.311 4.750 3.960 1.835 0.000 0.248 245 G C -0.081 174.755 174.900 -0.107 0.000 0.991 245 G CA 0.274 45.321 45.100 -0.087 0.000 0.689 245 G HN 0.381 nan 8.290 nan 0.000 0.522 246 S N -0.490 115.140 115.700 -0.116 0.000 2.569 246 S HA 0.471 6.041 4.470 1.835 0.000 0.274 246 S C 0.823 175.285 174.600 -0.231 0.000 1.353 246 S CA 0.004 58.114 58.200 -0.151 0.000 1.023 246 S CB 0.694 63.820 63.200 -0.123 0.000 0.876 246 S HN 0.475 nan 8.310 nan 0.000 0.540 247 L N 2.201 123.190 121.223 -0.391 0.000 2.295 247 L HA 0.534 5.974 4.340 1.835 0.000 0.285 247 L C -1.053 175.406 176.870 -0.684 0.000 1.035 247 L CA -0.653 53.787 54.840 -0.665 0.000 0.806 247 L CB 0.579 41.915 42.059 -1.206 0.000 1.214 247 L HN 0.352 nan 8.230 nan 0.000 0.426 248 L N 2.467 123.513 121.223 -0.296 0.000 2.386 248 L HA 0.886 6.326 4.340 1.835 0.000 0.271 248 L C 0.217 177.256 176.870 0.282 0.000 0.993 248 L CA -0.050 54.803 54.840 0.022 0.000 0.819 248 L CB 2.090 44.125 42.059 -0.040 0.000 1.294 248 L HN 0.638 nan 8.230 nan 0.000 0.414 249 G N 0.258 109.307 108.800 0.413 0.000 2.672 249 G HA2 0.739 5.800 3.960 1.835 0.000 0.292 249 G HA3 0.739 5.800 3.960 1.835 0.000 0.292 249 G C -1.377 173.650 174.900 0.212 0.000 1.375 249 G CA -0.551 44.721 45.100 0.287 0.000 0.890 249 G HN 0.902 nan 8.290 nan 0.000 0.476 250 C N -0.572 118.827 119.300 0.165 0.000 3.241 250 C HA 0.997 6.558 4.460 1.835 0.000 0.312 250 C C -0.056 175.125 174.990 0.319 0.000 1.350 250 C CA -0.494 58.639 59.018 0.191 0.000 1.415 250 C CB 1.137 28.922 27.740 0.074 0.000 1.770 250 C HN 1.607 nan 8.230 nan 0.000 0.466 251 S N 0.055 116.001 115.700 0.410 0.000 2.625 251 S HA 0.809 6.380 4.470 1.835 0.000 0.271 251 S C -1.460 173.306 174.600 0.277 0.000 1.161 251 S CA -0.710 57.735 58.200 0.408 0.000 0.820 251 S CB 0.922 64.240 63.200 0.197 0.000 1.137 251 S HN 0.903 nan 8.310 nan 0.000 0.470 252 I N 2.121 122.732 120.570 0.069 0.000 2.382 252 I HA 0.372 5.642 4.170 1.835 0.000 0.286 252 I C -0.215 175.879 176.117 -0.038 0.000 1.002 252 I CA -0.572 60.666 61.300 -0.103 0.000 1.135 252 I CB 1.490 39.315 38.000 -0.292 0.000 1.288 252 I HN 0.716 nan 8.210 nan 0.000 0.448 253 N N 6.746 125.426 118.700 -0.033 0.000 2.492 253 N HA 0.180 6.020 4.740 1.835 0.000 0.262 253 N C -0.546 174.943 175.510 -0.034 0.000 1.202 253 N CA 0.181 53.214 53.050 -0.029 0.000 0.926 253 N CB 0.698 39.168 38.487 -0.028 0.000 1.078 253 N HN 0.443 nan 8.380 nan 0.000 0.454 254 I N 2.674 123.228 120.570 -0.026 0.000 2.281 254 I HA 0.050 5.321 4.170 1.835 0.000 0.293 254 I C 0.709 176.813 176.117 -0.022 0.000 1.085 254 I CA -0.177 61.108 61.300 -0.025 0.000 1.257 254 I CB 0.561 38.551 38.000 -0.017 0.000 1.430 254 I HN 0.526 nan 8.210 nan 0.000 0.489 255 S N 3.146 118.833 115.700 -0.021 0.000 2.603 255 S HA -0.017 5.554 4.470 1.835 0.000 0.220 255 S C 0.780 175.373 174.600 -0.011 0.000 0.967 255 S CA 0.517 58.708 58.200 -0.015 0.000 0.920 255 S CB -0.155 63.039 63.200 -0.010 0.000 0.773 255 S HN 0.666 nan 8.310 nan 0.000 0.529 256 D N -0.795 119.598 120.400 -0.012 0.000 2.461 256 D HA 0.362 6.103 4.640 1.835 0.000 0.266 256 D C 1.030 177.324 176.300 -0.009 0.000 1.085 256 D CA -0.112 53.882 54.000 -0.009 0.000 0.887 256 D CB 0.856 41.651 40.800 -0.008 0.000 1.309 256 D HN 0.102 nan 8.370 nan 0.000 0.498 257 I N -0.572 119.991 120.570 -0.011 0.000 5.140 257 I HA -0.166 5.105 4.170 1.835 0.000 0.231 257 I C -0.997 175.114 176.117 -0.009 0.000 0.653 257 I CA 0.958 62.252 61.300 -0.009 0.000 1.653 257 I CB -0.167 37.829 38.000 -0.006 0.000 3.045 257 I HN 0.270 nan 8.210 nan 0.000 0.961 258 R N 0.443 120.936 120.500 -0.012 0.000 2.522 258 R HA 0.193 5.634 4.340 1.835 0.000 0.104 258 R C -0.815 175.472 176.300 -0.021 0.000 0.688 258 R CA -0.019 56.071 56.100 -0.017 0.000 0.823 258 R CB -1.178 29.117 30.300 -0.010 0.000 1.006 258 R HN 0.088 nan 8.270 nan 0.000 0.643 259 D N 0.937 121.326 120.400 -0.019 0.000 2.460 259 D HA 0.157 5.897 4.640 1.835 0.000 0.229 259 D C -0.010 176.276 176.300 -0.022 0.000 1.170 259 D CA 0.191 54.182 54.000 -0.016 0.000 0.827 259 D CB 0.743 41.540 40.800 -0.006 0.000 0.973 259 D HN 0.253 nan 8.370 nan 0.000 0.496 260 L N 0.651 121.846 121.223 -0.047 0.000 3.439 260 L HA 0.108 5.549 4.340 1.835 0.000 0.313 260 L C -0.921 175.858 176.870 -0.151 0.000 1.292 260 L CA 0.024 54.813 54.840 -0.085 0.000 1.020 260 L CB 0.119 42.135 42.059 -0.072 0.000 1.424 260 L HN -0.175 nan 8.230 nan 0.000 0.612 261 E N -1.551 118.588 120.200 -0.102 0.000 8.389 261 E HA -0.200 5.250 4.350 1.835 0.000 0.468 261 E C 0.644 177.195 176.600 -0.081 0.000 0.993 261 E CA 0.704 57.044 56.400 -0.099 0.000 1.743 261 E CB -0.783 28.828 29.700 -0.149 0.000 0.996 261 E HN 0.145 nan 8.360 nan 0.000 0.262 262 A N 1.788 124.582 122.820 -0.043 0.000 1.933 262 A HA 0.014 5.435 4.320 1.835 0.000 0.218 262 A C 1.292 178.862 177.584 -0.023 0.000 1.175 262 A CA 1.349 53.378 52.037 -0.014 0.000 0.628 262 A CB -0.056 18.959 19.000 0.026 0.000 0.814 262 A HN 0.376 nan 8.150 nan 0.000 0.444 263 I N 0.632 121.179 120.570 -0.039 0.000 2.412 263 I HA 0.244 5.515 4.170 1.835 0.000 0.296 263 I C 0.783 176.825 176.117 -0.126 0.000 0.987 263 I CA -0.568 60.709 61.300 -0.038 0.000 1.180 263 I CB 1.970 39.979 38.000 0.015 0.000 1.340 263 I HN 0.270 nan 8.210 nan 0.000 0.455 264 T N 1.334 115.823 114.554 -0.107 0.000 2.788 264 T HA 0.218 5.669 4.350 1.835 0.000 0.287 264 T C 1.004 175.612 174.700 -0.153 0.000 1.007 264 T CA -0.125 61.871 62.100 -0.174 0.000 1.005 264 T CB 0.564 69.403 68.868 -0.050 0.000 1.012 264 T HN 0.322 nan 8.240 nan 0.000 0.530 265 F N 0.460 120.414 119.950 0.007 0.000 2.202 265 F HA 0.071 5.699 4.527 1.835 0.000 0.301 265 F C 2.373 178.151 175.800 -0.038 0.000 1.082 265 F CA 1.026 59.019 58.000 -0.013 0.000 1.313 265 F CB -0.362 38.628 39.000 -0.016 0.000 1.024 265 F HN 0.394 nan 8.300 nan 0.000 0.495 266 K N 0.094 120.573 120.400 0.131 0.000 2.469 266 K HA 0.059 5.479 4.320 1.835 0.000 0.201 266 K C 0.085 176.680 176.600 -0.007 0.000 1.028 266 K CA 0.063 56.332 56.287 -0.031 0.000 1.170 266 K CB -0.567 31.846 32.500 -0.144 0.000 0.874 266 K HN 0.154 nan 8.250 nan 0.000 0.507 267 N N 0.507 119.232 118.700 0.042 0.000 2.869 267 N HA -0.151 5.689 4.740 1.835 0.000 0.249 267 N C -0.971 174.604 175.510 0.109 0.000 1.104 267 N CA 0.312 53.392 53.050 0.052 0.000 0.760 267 N CB -1.542 36.953 38.487 0.014 0.000 1.108 267 N HN 0.191 nan 8.380 nan 0.000 0.555 268 L N -0.081 121.220 121.223 0.130 0.000 2.399 268 L HA 0.521 5.961 4.340 1.835 0.000 0.266 268 L C 0.547 177.474 176.870 0.096 0.000 1.114 268 L CA -1.019 53.905 54.840 0.140 0.000 0.804 268 L CB 1.254 43.307 42.059 -0.010 0.000 1.146 268 L HN -0.159 nan 8.230 nan 0.000 0.451 269 V N 2.535 122.559 119.914 0.184 0.000 2.370 269 V HA 0.370 5.590 4.120 1.835 0.000 0.279 269 V C 0.257 176.407 176.094 0.094 0.000 1.029 269 V CA -0.748 61.569 62.300 0.028 0.000 0.870 269 V CB 1.079 32.679 31.823 -0.372 0.000 0.984 269 V HN 0.692 nan 8.190 nan 0.000 0.451 270 R N 2.694 123.206 120.500 0.020 0.000 2.560 270 R HA 0.529 5.970 4.340 1.835 0.000 0.270 270 R C 1.216 177.558 176.300 0.070 0.000 1.074 270 R CA 0.191 56.300 56.100 0.015 0.000 1.140 270 R CB 0.525 30.807 30.300 -0.030 0.000 1.073 270 R HN 1.087 nan 8.270 nan 0.000 0.527 271 G N 1.225 110.067 108.800 0.069 0.000 2.283 271 G HA2 -0.296 4.765 3.960 1.835 0.000 0.280 271 G HA3 -0.296 4.765 3.960 1.835 0.000 0.280 271 G C -0.563 174.431 174.900 0.156 0.000 1.029 271 G CA 0.857 46.006 45.100 0.081 0.000 0.840 271 G HN 0.763 nan 8.290 nan 0.000 0.505 272 H N -0.525 118.575 119.070 0.050 0.000 2.759 272 H HA 0.675 6.332 4.556 1.834 0.000 0.354 272 H C 0.074 175.441 175.328 0.064 0.000 1.074 272 H CA 0.198 56.243 56.048 -0.004 0.000 1.226 272 H CB 1.324 30.996 29.762 -0.149 0.000 1.648 272 H HN 0.628 nan 8.280 nan 0.000 0.529 273 A N 4.632 127.203 122.820 -0.414 0.000 2.409 273 A HA 0.393 5.813 4.320 1.835 0.000 0.267 273 A C -1.200 176.127 177.584 -0.429 0.000 1.127 273 A CA -0.005 51.874 52.037 -0.263 0.000 0.795 273 A CB -0.473 18.414 19.000 -0.189 0.000 1.061 273 A HN 0.596 nan 8.150 nan 0.000 0.502 274 Y N 0.979 121.193 120.300 -0.144 0.000 2.487 274 Y HA 0.438 6.090 4.550 1.836 0.000 0.337 274 Y C 0.785 176.629 175.900 -0.093 0.000 1.076 274 Y CA -0.369 57.662 58.100 -0.115 0.000 1.115 274 Y CB 2.041 40.490 38.460 -0.018 0.000 1.235 274 Y HN 0.617 nan 8.280 nan 0.000 0.468 275 S N 1.350 117.074 115.700 0.040 0.000 2.537 275 S HA 0.409 5.979 4.470 1.835 0.000 0.275 275 S C -0.596 173.963 174.600 -0.069 0.000 1.272 275 S CA -0.802 57.408 58.200 0.017 0.000 1.050 275 S CB 0.882 64.070 63.200 -0.020 0.000 0.961 275 S HN 0.347 nan 8.310 nan 0.000 0.496 276 V N 3.606 123.471 119.914 -0.082 0.000 2.406 276 V HA 0.265 5.486 4.120 1.835 0.000 0.272 276 V C 1.319 177.286 176.094 -0.212 0.000 1.043 276 V CA -0.092 62.080 62.300 -0.213 0.000 0.915 276 V CB 0.783 32.474 31.823 -0.219 0.000 0.988 276 V HN 1.154 nan 8.190 nan 0.000 0.466 277 T N -0.572 113.810 114.554 -0.287 0.000 2.985 277 T HA 0.272 5.723 4.350 1.835 0.000 0.254 277 T C 0.170 174.712 174.700 -0.263 0.000 1.021 277 T CA -0.005 61.944 62.100 -0.253 0.000 0.957 277 T CB 0.465 69.179 68.868 -0.256 0.000 1.047 277 T HN 0.556 nan 8.240 nan 0.000 0.511 278 D N -0.265 119.942 120.400 -0.320 0.000 2.710 278 D HA 0.641 6.382 4.640 1.835 0.000 0.276 278 D C -2.000 174.197 176.300 -0.171 0.000 1.267 278 D CA -0.314 53.552 54.000 -0.223 0.000 0.772 278 D CB 1.859 42.537 40.800 -0.204 0.000 1.299 278 D HN 0.347 nan 8.370 nan 0.000 0.421 279 A N 1.622 124.429 122.820 -0.023 0.000 2.456 279 A HA 0.676 6.097 4.320 1.835 0.000 0.288 279 A C -1.183 176.479 177.584 0.130 0.000 1.042 279 A CA -0.697 51.356 52.037 0.028 0.000 0.738 279 A CB 1.353 20.162 19.000 -0.318 0.000 1.266 279 A HN 0.232 nan 8.150 nan 0.000 0.407 280 K N 1.380 121.942 120.400 0.270 0.000 2.532 280 K HA 0.501 5.922 4.320 1.835 0.000 0.265 280 K C -1.224 175.380 176.600 0.008 0.000 0.948 280 K CA -0.497 55.857 56.287 0.111 0.000 0.842 280 K CB 2.400 34.932 32.500 0.053 0.000 1.392 280 K HN 0.831 nan 8.250 nan 0.000 0.436 281 Q N 1.200 120.979 119.800 -0.034 0.000 2.322 281 Q HA 0.439 5.880 4.340 1.835 0.000 0.265 281 Q C -0.175 175.742 176.000 -0.138 0.000 0.985 281 Q CA -0.882 54.859 55.803 -0.102 0.000 0.849 281 Q CB 2.046 30.761 28.738 -0.038 0.000 1.274 281 Q HN 0.450 nan 8.270 nan 0.000 0.449 282 V N -0.617 119.163 119.914 -0.222 0.000 2.850 282 V HA 0.655 5.876 4.120 1.835 0.000 0.315 282 V C -0.151 175.916 176.094 -0.044 0.000 1.064 282 V CA -0.740 61.468 62.300 -0.152 0.000 0.979 282 V CB 1.978 33.641 31.823 -0.268 0.000 1.039 282 V HN 0.671 nan 8.190 nan 0.000 0.452 283 T N 3.381 117.964 114.554 0.049 0.000 2.781 283 T HA 0.371 5.822 4.350 1.835 0.000 0.305 283 T C -0.887 173.928 174.700 0.191 0.000 1.001 283 T CA 0.274 62.431 62.100 0.094 0.000 0.950 283 T CB -0.276 68.635 68.868 0.073 0.000 0.955 283 T HN 0.753 nan 8.240 nan 0.000 0.471 284 Y N 3.320 123.662 120.300 0.070 0.000 2.369 284 Y HA 0.246 5.897 4.550 1.835 0.000 0.337 284 Y C 0.668 176.615 175.900 0.078 0.000 0.961 284 Y CA -0.768 57.410 58.100 0.130 0.000 1.186 284 Y CB 0.501 39.111 38.460 0.249 0.000 1.139 284 Y HN 0.721 nan 8.280 nan 0.000 0.494 285 Q N 4.504 124.149 119.800 -0.258 0.000 2.435 285 Q HA -0.268 5.173 4.340 1.835 0.000 0.312 285 Q C 1.048 176.989 176.000 -0.098 0.000 1.333 285 Q CA 0.996 56.653 55.803 -0.244 0.000 0.883 285 Q CB -1.769 26.721 28.738 -0.414 0.000 1.170 285 Q HN 1.301 nan 8.270 nan 0.000 0.443 286 G N -0.533 108.251 108.800 -0.027 0.000 2.162 286 G HA2 -0.367 4.694 3.960 1.835 0.000 0.260 286 G HA3 -0.367 4.694 3.960 1.835 0.000 0.260 286 G C -0.120 174.790 174.900 0.016 0.000 0.976 286 G CA 0.642 45.742 45.100 -0.001 0.000 0.655 286 G HN 0.465 nan 8.290 nan 0.000 0.533 287 Q N -0.162 119.661 119.800 0.039 0.000 2.337 287 Q HA 0.444 5.885 4.340 1.835 0.000 0.270 287 Q C 0.122 176.167 176.000 0.075 0.000 1.043 287 Q CA -0.930 54.906 55.803 0.054 0.000 0.794 287 Q CB 1.200 29.977 28.738 0.064 0.000 1.281 287 Q HN 0.353 nan 8.270 nan 0.000 0.446 288 R N 2.449 122.968 120.500 0.033 0.000 2.522 288 R HA 0.209 5.649 4.340 1.835 0.000 0.284 288 R C -1.264 175.022 176.300 -0.024 0.000 1.032 288 R CA 0.246 56.344 56.100 -0.003 0.000 1.049 288 R CB 0.309 30.593 30.300 -0.027 0.000 0.956 288 R HN 0.369 nan 8.270 nan 0.000 0.422 289 V N 5.089 124.949 119.914 -0.090 0.000 2.531 289 V HA 0.203 5.424 4.120 1.835 0.000 0.301 289 V C -0.252 175.643 176.094 -0.332 0.000 1.034 289 V CA -0.913 61.276 62.300 -0.185 0.000 0.865 289 V CB 1.866 33.567 31.823 -0.203 0.000 0.995 289 V HN 0.846 nan 8.190 nan 0.000 0.424 290 N N 4.964 123.435 118.700 -0.381 0.000 2.470 290 N HA 0.498 6.338 4.740 1.835 0.000 0.268 290 N C -0.923 174.339 175.510 -0.413 0.000 1.136 290 N CA -0.270 52.435 53.050 -0.574 0.000 0.961 290 N CB 0.779 38.551 38.487 -1.192 0.000 1.067 290 N HN 0.501 nan 8.380 nan 0.000 0.468 291 L N 2.527 123.609 121.223 -0.236 0.000 2.319 291 L HA 0.642 6.083 4.340 1.835 0.000 0.267 291 L C -0.440 176.592 176.870 0.271 0.000 1.011 291 L CA -0.964 53.820 54.840 -0.092 0.000 0.818 291 L CB 1.814 43.691 42.059 -0.303 0.000 1.316 291 L HN 0.460 nan 8.230 nan 0.000 0.432 292 I N 1.721 122.456 120.570 0.276 0.000 2.686 292 I HA 0.439 5.710 4.170 1.835 0.000 0.295 292 I C -1.269 174.792 176.117 -0.094 0.000 1.114 292 I CA -0.500 60.839 61.300 0.065 0.000 1.038 292 I CB 2.415 40.277 38.000 -0.230 0.000 1.238 292 I HN 0.712 nan 8.210 nan 0.000 0.420 293 R N 6.460 126.667 120.500 -0.489 0.000 2.514 293 R HA 0.761 6.201 4.340 1.835 0.000 0.301 293 R C -1.537 174.340 176.300 -0.704 0.000 0.962 293 R CA -0.508 55.042 56.100 -0.917 0.000 0.882 293 R CB 1.745 31.087 30.300 -1.598 0.000 1.143 293 R HN 0.693 nan 8.270 nan 0.000 0.452 294 M N 1.741 120.863 119.600 -0.797 0.000 2.664 294 M HA 0.490 6.071 4.480 1.835 0.000 0.279 294 M C -1.096 174.819 176.300 -0.640 0.000 1.275 294 M CA -0.571 54.335 55.300 -0.656 0.000 0.829 294 M CB 2.479 34.682 32.600 -0.660 0.000 1.727 294 M HN 0.437 nan 8.290 nan 0.000 0.459 295 R N 1.186 121.522 120.500 -0.274 0.000 2.514 295 R HA 0.423 5.863 4.340 1.835 0.000 0.296 295 R C -1.433 174.869 176.300 0.003 0.000 1.012 295 R CA -0.611 55.410 56.100 -0.131 0.000 0.897 295 R CB 1.071 31.293 30.300 -0.130 0.000 1.184 295 R HN 0.771 nan 8.270 nan 0.000 0.440 296 N N 5.746 124.487 118.700 0.069 0.000 2.442 296 N HA 0.081 5.922 4.740 1.835 0.000 0.265 296 N C -1.713 173.723 175.510 -0.123 0.000 1.138 296 N CA -1.829 51.095 53.050 -0.210 0.000 0.956 296 N CB 1.348 39.819 38.487 -0.027 0.000 1.067 296 N HN 0.436 nan 8.380 nan 0.000 0.474 297 P HA -0.083 nan 4.420 nan 0.000 0.226 297 P C 0.918 178.281 177.300 0.105 0.000 1.146 297 P CA 0.788 63.836 63.100 -0.086 0.000 0.773 297 P CB 0.010 31.613 31.700 -0.160 0.000 0.772 298 W N 0.638 121.932 121.300 -0.011 0.000 2.421 298 W HA 0.119 5.877 4.660 1.831 0.000 0.270 298 W C 1.846 178.342 176.519 -0.037 0.000 1.233 298 W CA 1.448 58.782 57.345 -0.019 0.000 1.226 298 W CB -1.731 27.731 29.460 0.003 0.000 1.121 298 W HN 0.213 nan 8.180 nan 0.000 0.579 299 G N 0.924 109.838 108.800 0.189 0.000 2.148 299 G HA2 -0.274 4.787 3.960 1.835 0.000 0.254 299 G HA3 -0.274 4.787 3.960 1.835 0.000 0.254 299 G C 0.145 175.138 174.900 0.154 0.000 0.981 299 G CA 0.636 45.802 45.100 0.111 0.000 0.670 299 G HN 0.423 nan 8.290 nan 0.000 0.528 300 E N -2.726 117.618 120.200 0.241 0.000 2.432 300 E HA 0.564 6.015 4.350 1.835 0.000 0.279 300 E C -0.293 176.510 176.600 0.339 0.000 1.099 300 E CA -0.831 55.716 56.400 0.245 0.000 0.859 300 E CB 1.155 30.965 29.700 0.184 0.000 1.402 300 E HN 1.360 nan 8.360 nan 0.000 0.451 301 V N -0.070 120.017 119.914 0.287 0.000 3.699 301 V HA -0.188 5.033 4.120 1.835 0.000 0.464 301 V C -1.006 175.252 176.094 0.274 0.000 0.681 301 V CA 1.508 63.980 62.300 0.287 0.000 1.940 301 V CB -1.415 30.669 31.823 0.434 0.000 2.368 301 V HN 0.731 nan 8.190 nan 0.000 0.496 302 E N 4.144 124.450 120.200 0.176 0.000 2.288 302 E HA 0.317 5.768 4.350 1.835 0.000 0.268 302 E C 0.034 176.528 176.600 -0.177 0.000 0.885 302 E CA -0.887 55.536 56.400 0.038 0.000 0.767 302 E CB 1.938 31.734 29.700 0.160 0.000 1.220 302 E HN 0.710 nan 8.360 nan 0.000 0.427 303 W N 3.463 124.218 121.300 -0.908 0.000 2.571 303 W HA -0.139 5.622 4.660 1.834 0.000 0.334 303 W C -0.307 176.037 176.519 -0.292 0.000 1.141 303 W CA 0.597 57.564 57.345 -0.630 0.000 1.299 303 W CB 0.483 29.354 29.460 -0.981 0.000 1.154 303 W HN 0.461 nan 8.180 nan 0.000 0.563 304 K N 4.661 124.676 120.400 -0.643 0.000 2.438 304 K HA 0.184 5.605 4.320 1.835 0.000 0.205 304 K C 0.824 176.884 176.600 -0.899 0.000 1.033 304 K CA 0.102 56.038 56.287 -0.587 0.000 1.089 304 K CB 0.843 33.150 32.500 -0.321 0.000 0.857 304 K HN 0.545 nan 8.250 nan 0.000 0.522 305 G N 2.167 109.808 108.800 -1.932 0.000 2.510 305 G HA2 0.276 5.337 3.960 1.835 0.000 0.280 305 G HA3 0.276 5.337 3.960 1.835 0.000 0.280 305 G C -2.634 171.963 174.900 -0.506 0.000 1.386 305 G CA -1.185 43.092 45.100 -1.370 0.000 1.047 305 G HN -0.130 nan 8.290 nan 0.000 0.527 306 P HA -0.009 nan 4.420 nan 0.000 0.263 306 P C -0.669 176.822 177.300 0.318 0.000 1.175 306 P CA 0.686 63.777 63.100 -0.015 0.000 0.761 306 P CB 0.125 31.852 31.700 0.046 0.000 0.794 307 W N -0.114 121.231 121.300 0.075 0.000 1.628 307 W HA -0.273 5.488 4.660 1.834 0.000 0.245 307 W C 0.807 177.695 176.519 0.615 0.000 0.995 307 W CA 0.868 58.267 57.345 0.090 0.000 0.424 307 W CB -2.558 26.930 29.460 0.046 0.000 2.004 307 W HN 0.394 nan 8.180 nan 0.000 1.271 308 S N 1.006 117.080 115.700 0.624 0.000 2.580 308 S HA 0.046 5.617 4.470 1.835 0.000 0.261 308 S C 1.063 176.005 174.600 0.569 0.000 1.366 308 S CA 0.524 59.047 58.200 0.539 0.000 0.996 308 S CB 0.842 64.084 63.200 0.069 0.000 0.902 308 S HN 0.113 nan 8.310 nan 0.000 0.566 309 D N 1.204 121.852 120.400 0.414 0.000 2.133 309 D HA -0.130 5.611 4.640 1.835 0.000 0.195 309 D C 1.187 177.590 176.300 0.172 0.000 0.997 309 D CA 1.883 56.043 54.000 0.266 0.000 0.840 309 D CB -0.632 40.272 40.800 0.174 0.000 0.947 309 D HN 0.782 nan 8.370 nan 0.000 0.452 310 N N -0.323 118.447 118.700 0.118 0.000 2.268 310 N HA 0.040 5.880 4.740 1.835 0.000 0.204 310 N C -0.242 175.249 175.510 -0.031 0.000 1.124 310 N CA -0.240 52.827 53.050 0.029 0.000 0.838 310 N CB 0.527 38.993 38.487 -0.036 0.000 0.994 310 N HN 0.028 nan 8.380 nan 0.000 0.489 311 S N -0.633 115.117 115.700 0.082 0.000 2.593 311 S HA 0.081 5.652 4.470 1.835 0.000 0.269 311 S C 0.747 175.333 174.600 -0.025 0.000 1.334 311 S CA -0.557 57.600 58.200 -0.070 0.000 1.015 311 S CB 0.485 63.642 63.200 -0.073 0.000 0.912 311 S HN 0.224 nan 8.310 nan 0.000 0.541 312 Y N 0.422 120.691 120.300 -0.053 0.000 2.509 312 Y HA -0.039 5.612 4.550 1.835 0.000 0.293 312 Y C 2.317 178.145 175.900 -0.120 0.000 1.133 312 Y CA 0.609 58.683 58.100 -0.043 0.000 1.283 312 Y CB -0.162 38.268 38.460 -0.050 0.000 1.001 312 Y HN 0.671 nan 8.280 nan 0.000 0.555 313 E N -0.448 119.587 120.200 -0.276 0.000 2.130 313 E HA -0.240 5.211 4.350 1.835 0.000 0.196 313 E C 1.395 177.725 176.600 -0.449 0.000 0.998 313 E CA 1.600 57.574 56.400 -0.709 0.000 0.806 313 E CB -0.467 27.927 29.700 -2.177 0.000 0.738 313 E HN 0.537 nan 8.360 nan 0.000 0.459 314 W N 0.946 122.165 121.300 -0.136 0.000 2.421 314 W HA -0.104 5.657 4.660 1.835 0.000 0.270 314 W C 1.675 178.264 176.519 0.117 0.000 1.233 314 W CA 0.330 57.725 57.345 0.083 0.000 1.226 314 W CB -0.212 29.309 29.460 0.101 0.000 1.121 314 W HN 0.061 nan 8.180 nan 0.000 0.579 315 N N 0.414 119.290 118.700 0.293 0.000 2.381 315 N HA -0.096 5.745 4.740 1.835 0.000 0.182 315 N C 0.929 176.530 175.510 0.152 0.000 1.025 315 N CA 1.141 54.313 53.050 0.204 0.000 0.888 315 N CB -0.289 38.292 38.487 0.157 0.000 0.965 315 N HN 0.278 nan 8.380 nan 0.000 0.438 316 K N 0.432 120.933 120.400 0.168 0.000 2.440 316 K HA 0.158 5.578 4.320 1.835 0.000 0.206 316 K C 0.051 176.752 176.600 0.168 0.000 1.025 316 K CA -0.125 56.211 56.287 0.081 0.000 1.135 316 K CB 0.993 33.422 32.500 -0.118 0.000 0.856 316 K HN -0.008 nan 8.250 nan 0.000 0.502 317 V N -0.974 119.107 119.914 0.278 0.000 2.850 317 V HA 0.289 5.509 4.120 1.835 0.000 0.315 317 V C -0.225 175.993 176.094 0.207 0.000 1.064 317 V CA -1.270 61.197 62.300 0.279 0.000 0.979 317 V CB 1.502 33.547 31.823 0.370 0.000 1.039 317 V HN 0.206 nan 8.190 nan 0.000 0.452 318 D N 2.485 122.987 120.400 0.170 0.000 2.424 318 D HA 0.137 5.878 4.640 1.835 0.000 0.244 318 D C -2.005 174.400 176.300 0.175 0.000 1.134 318 D CA -1.202 52.887 54.000 0.149 0.000 0.881 318 D CB 1.566 42.444 40.800 0.129 0.000 1.191 318 D HN 0.346 nan 8.370 nan 0.000 0.445 319 P HA -0.198 nan 4.420 nan 0.000 0.217 319 P C 1.225 178.622 177.300 0.161 0.000 1.148 319 P CA 1.123 64.312 63.100 0.149 0.000 0.834 319 P CB -0.181 31.593 31.700 0.124 0.000 0.783 320 Y N 0.761 121.098 120.300 0.063 0.000 2.145 320 Y HA -0.217 5.434 4.550 1.835 0.000 0.286 320 Y C 2.306 178.241 175.900 0.058 0.000 1.145 320 Y CA 1.631 59.761 58.100 0.051 0.000 1.148 320 Y CB -0.305 38.179 38.460 0.040 0.000 0.981 320 Y HN -0.040 nan 8.280 nan 0.000 0.507 321 E N -0.123 120.127 120.200 0.084 0.000 2.058 321 E HA -0.283 5.167 4.350 1.835 0.000 0.194 321 E C 2.350 178.967 176.600 0.029 0.000 0.997 321 E CA 1.210 57.622 56.400 0.021 0.000 0.801 321 E CB -0.257 29.510 29.700 0.112 0.000 0.746 321 E HN 0.365 nan 8.360 nan 0.000 0.450 322 R N 1.180 121.762 120.500 0.137 0.000 2.096 322 R HA -0.236 5.204 4.340 1.835 0.000 0.240 322 R C 2.350 178.598 176.300 -0.086 0.000 1.139 322 R CA 2.092 58.270 56.100 0.129 0.000 0.952 322 R CB -0.229 30.193 30.300 0.203 0.000 0.854 322 R HN 0.320 nan 8.270 nan 0.000 0.436 323 E N -0.446 119.705 120.200 -0.082 0.000 2.152 323 E HA -0.203 5.248 4.350 1.835 0.000 0.192 323 E C 1.756 178.254 176.600 -0.170 0.000 0.983 323 E CA 0.703 57.033 56.400 -0.118 0.000 0.818 323 E CB -0.099 29.557 29.700 -0.074 0.000 0.758 323 E HN 0.343 nan 8.360 nan 0.000 0.467 324 Q N 0.543 120.189 119.800 -0.256 0.000 2.079 324 Q HA 0.000 5.441 4.340 1.835 0.000 0.200 324 Q C 2.400 178.350 176.000 -0.084 0.000 0.974 324 Q CA 1.117 56.785 55.803 -0.225 0.000 0.840 324 Q CB 0.045 28.588 28.738 -0.325 0.000 0.898 324 Q HN 0.444 nan 8.270 nan 0.000 0.430 325 L N -0.616 120.551 121.223 -0.094 0.000 2.269 325 L HA 0.145 5.585 4.340 1.835 0.000 0.200 325 L C 1.449 178.326 176.870 0.012 0.000 1.069 325 L CA -0.031 54.803 54.840 -0.009 0.000 0.804 325 L CB 0.014 41.930 42.059 -0.238 0.000 0.987 325 L HN -0.002 nan 8.230 nan 0.000 0.468 326 R N 1.284 121.527 120.500 -0.428 0.000 2.389 326 R HA 0.331 5.772 4.340 1.835 0.000 0.295 326 R C -1.361 174.803 176.300 -0.227 0.000 1.075 326 R CA -0.033 55.694 56.100 -0.623 0.000 1.005 326 R CB 0.917 30.394 30.300 -1.372 0.000 0.987 326 R HN -0.108 nan 8.270 nan 0.000 0.452 327 V N 5.963 125.834 119.914 -0.072 0.000 2.409 327 V HA 0.193 5.414 4.120 1.835 0.000 0.290 327 V C -0.331 175.759 176.094 -0.006 0.000 1.017 327 V CA -0.785 61.501 62.300 -0.023 0.000 0.841 327 V CB 1.639 33.481 31.823 0.032 0.000 1.003 327 V HN 0.754 nan 8.190 nan 0.000 0.426 328 K N 6.639 127.021 120.400 -0.030 0.000 2.111 328 K HA 0.550 5.971 4.320 1.835 0.000 0.249 328 K C -0.653 175.962 176.600 0.025 0.000 1.157 328 K CA 0.212 56.498 56.287 -0.002 0.000 1.048 328 K CB 0.086 32.574 32.500 -0.020 0.000 1.498 328 K HN 0.593 nan 8.250 nan 0.000 0.344 329 M N 1.125 120.756 119.600 0.052 0.000 2.421 329 M HA 0.146 5.727 4.480 1.835 0.000 0.287 329 M C -0.700 175.651 176.300 0.084 0.000 1.183 329 M CA -0.962 54.372 55.300 0.056 0.000 0.916 329 M CB 2.254 34.882 32.600 0.048 0.000 1.701 329 M HN 0.109 nan 8.290 nan 0.000 0.470 330 E N 2.709 122.956 120.200 0.078 0.000 1.791 330 E HA 0.087 5.538 4.350 1.835 0.000 0.263 330 E C -0.415 176.244 176.600 0.098 0.000 1.213 330 E CA 0.318 56.778 56.400 0.099 0.000 0.991 330 E CB 0.081 29.830 29.700 0.082 0.000 1.068 330 E HN 0.580 nan 8.360 nan 0.000 0.417 331 D N 2.432 122.902 120.400 0.118 0.000 2.527 331 D HA 0.177 5.918 4.640 1.835 0.000 0.224 331 D C 1.207 177.578 176.300 0.117 0.000 1.217 331 D CA 0.189 54.245 54.000 0.094 0.000 0.819 331 D CB 0.103 40.942 40.800 0.065 0.000 1.061 331 D HN 0.466 nan 8.370 nan 0.000 0.515 332 G N 0.423 109.336 108.800 0.189 0.000 2.205 332 G HA2 -0.322 4.738 3.960 1.835 0.000 0.261 332 G HA3 -0.322 4.738 3.960 1.835 0.000 0.261 332 G C 0.049 175.113 174.900 0.273 0.000 0.980 332 G CA 0.344 45.593 45.100 0.248 0.000 0.632 332 G HN 0.569 nan 8.290 nan 0.000 0.533 333 E N -0.065 120.241 120.200 0.177 0.000 2.179 333 E HA 0.705 6.155 4.350 1.835 0.000 0.275 333 E C -0.155 176.529 176.600 0.140 0.000 0.945 333 E CA -1.076 55.321 56.400 -0.004 0.000 0.792 333 E CB 0.771 30.412 29.700 -0.100 0.000 1.125 333 E HN 0.674 nan 8.360 nan 0.000 0.397 334 F N 0.534 120.483 119.950 -0.001 0.000 2.741 334 F HA 0.599 6.227 4.527 1.835 0.000 0.311 334 F C -1.863 173.937 175.800 -0.000 0.000 1.149 334 F CA -1.383 56.694 58.000 0.129 0.000 0.930 334 F CB 0.582 39.781 39.000 0.332 0.000 1.312 334 F HN 0.309 nan 8.300 nan 0.000 0.450 335 W N 1.862 123.513 121.300 0.585 0.000 2.516 335 W HA 0.835 6.597 4.660 1.837 0.000 0.343 335 W C -0.598 176.237 176.519 0.527 0.000 1.094 335 W CA -0.734 56.867 57.345 0.427 0.000 1.250 335 W CB 1.778 31.535 29.460 0.495 0.000 1.308 335 W HN 0.395 nan 8.180 nan 0.000 0.588 336 M N 1.595 121.485 119.600 0.484 0.000 2.550 336 M HA 0.306 5.887 4.480 1.835 0.000 0.292 336 M C -0.015 176.378 176.300 0.155 0.000 1.221 336 M CA -1.023 54.459 55.300 0.302 0.000 0.873 336 M CB 2.233 34.815 32.600 -0.031 0.000 1.727 336 M HN 0.453 nan 8.290 nan 0.000 0.459 337 S N 0.388 116.169 115.700 0.134 0.000 2.579 337 S HA 0.129 5.700 4.470 1.835 0.000 0.275 337 S C 0.650 175.311 174.600 0.102 0.000 1.345 337 S CA -0.416 57.759 58.200 -0.043 0.000 1.031 337 S CB 0.490 63.719 63.200 0.049 0.000 0.892 337 S HN 0.685 nan 8.310 nan 0.000 0.529 338 F N 2.375 122.278 119.950 -0.078 0.000 2.161 338 F HA -0.078 5.550 4.527 1.834 0.000 0.300 338 F C 2.612 178.484 175.800 0.120 0.000 1.089 338 F CA 1.849 59.872 58.000 0.038 0.000 1.282 338 F CB -0.350 38.587 39.000 -0.105 0.000 1.010 338 F HN 0.805 nan 8.300 nan 0.000 0.485 339 R N 0.317 120.850 120.500 0.055 0.000 2.094 339 R HA -0.209 5.232 4.340 1.835 0.000 0.239 339 R C 1.886 178.174 176.300 -0.021 0.000 1.137 339 R CA 2.363 58.460 56.100 -0.004 0.000 0.943 339 R CB -0.639 29.696 30.300 0.059 0.000 0.850 339 R HN 0.216 nan 8.270 nan 0.000 0.433 340 D N -0.311 120.122 120.400 0.055 0.000 2.144 340 D HA -0.158 5.583 4.640 1.835 0.000 0.200 340 D C 1.562 177.840 176.300 -0.036 0.000 0.978 340 D CA 1.037 55.069 54.000 0.054 0.000 0.833 340 D CB -0.357 40.541 40.800 0.163 0.000 0.961 340 D HN 0.268 nan 8.370 nan 0.000 0.470 341 F N 1.913 121.754 119.950 -0.182 0.000 2.095 341 F HA -0.200 5.427 4.527 1.834 0.000 0.298 341 F C 2.106 177.812 175.800 -0.157 0.000 1.104 341 F CA 1.443 59.338 58.000 -0.175 0.000 1.232 341 F CB -0.206 38.651 39.000 -0.238 0.000 0.987 341 F HN -0.028 nan 8.300 nan 0.000 0.475 342 I N -1.250 119.031 120.570 -0.482 0.000 2.928 342 I HA -0.051 5.219 4.170 1.835 0.000 0.266 342 I C 2.395 178.338 176.117 -0.290 0.000 1.234 342 I CA 0.947 61.930 61.300 -0.528 0.000 1.483 342 I CB -0.638 37.065 38.000 -0.496 0.000 1.097 342 I HN 0.189 nan 8.210 nan 0.000 0.455 343 R N 1.188 121.573 120.500 -0.192 0.000 2.075 343 R HA -0.054 5.387 4.340 1.835 0.000 0.226 343 R C 2.114 178.341 176.300 -0.121 0.000 1.114 343 R CA 1.127 57.162 56.100 -0.109 0.000 0.972 343 R CB 0.073 30.350 30.300 -0.039 0.000 0.869 343 R HN 0.385 nan 8.270 nan 0.000 0.437 344 E N -0.217 119.894 120.200 -0.149 0.000 2.076 344 E HA -0.045 5.405 4.350 1.835 0.000 0.190 344 E C 0.190 176.568 176.600 -0.371 0.000 0.979 344 E CA 0.698 56.968 56.400 -0.215 0.000 0.807 344 E CB 0.002 29.550 29.700 -0.253 0.000 0.761 344 E HN 0.111 nan 8.360 nan 0.000 0.454 345 F N 0.634 120.344 119.950 -0.401 0.000 2.378 345 F HA 0.084 5.711 4.527 1.834 0.000 0.325 345 F C 1.862 177.474 175.800 -0.314 0.000 1.097 345 F CA 0.117 57.883 58.000 -0.389 0.000 1.079 345 F CB 1.308 39.941 39.000 -0.612 0.000 1.240 345 F HN -0.155 nan 8.300 nan 0.000 0.519 346 T N -2.758 111.793 114.554 -0.005 0.000 2.955 346 T HA 0.221 5.672 4.350 1.835 0.000 0.251 346 T C 0.138 174.907 174.700 0.115 0.000 1.002 346 T CA -0.179 61.931 62.100 0.017 0.000 0.970 346 T CB 0.142 69.016 68.868 0.010 0.000 1.091 346 T HN 0.407 nan 8.240 nan 0.000 0.495 347 K N 0.519 121.013 120.400 0.156 0.000 2.482 347 K HA 0.637 6.058 4.320 1.835 0.000 0.251 347 K C -2.188 174.579 176.600 0.278 0.000 0.936 347 K CA -1.094 55.350 56.287 0.262 0.000 0.791 347 K CB 2.164 34.759 32.500 0.159 0.000 1.213 347 K HN 0.150 nan 8.250 nan 0.000 0.428 348 L N 3.023 124.477 121.223 0.385 0.000 2.362 348 L HA 0.483 5.923 4.340 1.835 0.000 0.275 348 L C -1.385 175.770 176.870 0.475 0.000 0.998 348 L CA 0.069 55.146 54.840 0.396 0.000 0.820 348 L CB 1.818 44.117 42.059 0.400 0.000 1.270 348 L HN 0.679 nan 8.230 nan 0.000 0.415 349 E N 5.807 126.248 120.200 0.403 0.000 2.199 349 E HA 0.590 6.041 4.350 1.835 0.000 0.269 349 E C -1.197 175.673 176.600 0.451 0.000 0.899 349 E CA -0.473 56.189 56.400 0.437 0.000 0.772 349 E CB 2.482 32.391 29.700 0.349 0.000 1.155 349 E HN 0.506 nan 8.360 nan 0.000 0.408 350 I N 1.993 122.794 120.570 0.384 0.000 2.466 350 I HA 0.255 5.525 4.170 1.835 0.000 0.289 350 I C -0.827 175.383 176.117 0.154 0.000 1.026 350 I CA -0.970 60.462 61.300 0.219 0.000 1.078 350 I CB 1.735 39.864 38.000 0.215 0.000 1.249 350 I HN 0.543 nan 8.210 nan 0.000 0.429 351 C N 6.427 125.701 119.300 -0.043 0.000 2.251 351 C HA 0.458 6.019 4.460 1.835 0.000 0.323 351 C C 0.012 174.948 174.990 -0.090 0.000 1.241 351 C CA -0.533 58.461 59.018 -0.040 0.000 1.601 351 C CB -0.870 26.815 27.740 -0.091 0.000 2.251 351 C HN 0.794 nan 8.230 nan 0.000 0.488 352 N N 4.957 123.641 118.700 -0.027 0.000 2.479 352 N HA 0.555 6.396 4.740 1.835 0.000 0.285 352 N C -0.290 175.198 175.510 -0.037 0.000 1.075 352 N CA -0.721 52.308 53.050 -0.036 0.000 0.967 352 N CB 0.895 39.375 38.487 -0.011 0.000 1.137 352 N HN 0.427 nan 8.380 nan 0.000 0.472 353 L N 0.487 121.685 121.223 -0.042 0.000 2.751 353 L HA 0.470 5.910 4.340 1.835 0.000 0.241 353 L C 1.359 178.211 176.870 -0.030 0.000 1.146 353 L CA -0.328 54.492 54.840 -0.034 0.000 0.879 353 L CB -0.381 41.661 42.059 -0.029 0.000 1.687 353 L HN 0.477 nan 8.230 nan 0.000 0.527 354 T N 0.000 114.539 114.554 -0.026 0.000 3.816 354 T HA 0.000 5.451 4.350 1.835 0.000 0.228 354 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 354 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658