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 2r9c_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 0.000 175.587 175.510 0.129 0.000 1.280 33 N CA 0.000 53.097 53.050 0.078 0.000 0.885 33 N CB 0.000 38.529 38.487 0.069 0.000 1.341 34 A N 2.156 125.067 122.820 0.152 0.000 2.561 34 A HA 0.259 5.674 4.320 1.824 0.000 0.234 34 A C 0.567 178.268 177.584 0.194 0.000 1.055 34 A CA 0.080 52.255 52.037 0.230 0.000 0.756 34 A CB -0.295 18.856 19.000 0.251 0.000 0.986 34 A HN 0.603 nan 8.150 nan 0.000 0.505 35 I N -0.913 119.782 120.570 0.207 0.000 2.677 35 I HA 0.474 5.739 4.170 1.824 0.000 0.305 35 I C -0.080 176.148 176.117 0.185 0.000 0.988 35 I CA -0.895 60.504 61.300 0.164 0.000 1.260 35 I CB 1.110 39.194 38.000 0.140 0.000 1.410 35 I HN 0.518 nan 8.210 nan 0.000 0.523 36 K N 4.276 124.767 120.400 0.152 0.000 2.316 36 K HA 0.172 5.586 4.320 1.824 0.000 0.289 36 K C -0.870 175.852 176.600 0.203 0.000 1.070 36 K CA -0.505 55.884 56.287 0.169 0.000 0.928 36 K CB 0.457 33.021 32.500 0.106 0.000 1.039 36 K HN 0.470 nan 8.250 nan 0.000 0.480 37 Y N 4.418 124.793 120.300 0.125 0.000 2.729 37 Y HA -0.141 5.502 4.550 1.823 0.000 0.331 37 Y C 0.803 176.755 175.900 0.087 0.000 1.208 37 Y CA 0.415 58.589 58.100 0.123 0.000 1.521 37 Y CB -0.108 38.450 38.460 0.163 0.000 1.233 37 Y HN 0.691 nan 8.280 nan 0.000 0.539 38 L N 5.204 126.200 121.223 -0.379 0.000 4.625 38 L HA -0.354 5.081 4.340 1.824 0.000 0.428 38 L C 1.320 178.103 176.870 -0.144 0.000 1.129 38 L CA 0.778 55.394 54.840 -0.373 0.000 0.978 38 L CB -2.012 39.732 42.059 -0.526 0.000 2.043 38 L HN 1.116 nan 8.230 nan 0.000 0.847 39 G N -0.788 107.977 108.800 -0.058 0.000 2.168 39 G HA2 -0.323 4.732 3.960 1.824 0.000 0.263 39 G HA3 -0.323 4.732 3.960 1.824 0.000 0.263 39 G C 0.260 175.165 174.900 0.007 0.000 0.977 39 G CA 0.751 45.843 45.100 -0.013 0.000 0.659 39 G HN 0.586 nan 8.290 nan 0.000 0.533 40 Q N 0.554 120.368 119.800 0.024 0.000 2.297 40 Q HA 0.364 5.799 4.340 1.824 0.000 0.267 40 Q C -0.650 175.379 176.000 0.049 0.000 1.006 40 Q CA -0.028 55.806 55.803 0.052 0.000 0.896 40 Q CB 0.979 29.784 28.738 0.111 0.000 1.186 40 Q HN 0.261 nan 8.270 nan 0.000 0.392 41 D N 2.192 122.589 120.400 -0.005 0.000 2.460 41 D HA 0.016 5.750 4.640 1.824 0.000 0.232 41 D C 0.073 176.311 176.300 -0.104 0.000 1.079 41 D CA -0.430 53.553 54.000 -0.029 0.000 0.864 41 D CB 0.385 41.157 40.800 -0.047 0.000 1.048 41 D HN 0.613 nan 8.370 nan 0.000 0.523 42 Y N 4.291 124.464 120.300 -0.211 0.000 2.040 42 Y HA -0.289 5.354 4.550 1.822 0.000 0.275 42 Y C 1.644 177.333 175.900 -0.351 0.000 1.171 42 Y CA 1.824 59.715 58.100 -0.348 0.000 1.123 42 Y CB 0.350 38.491 38.460 -0.531 0.000 0.963 42 Y HN 0.360 nan 8.280 nan 0.000 0.493 43 E N 0.258 120.161 120.200 -0.495 0.000 2.106 43 E HA -0.232 5.213 4.350 1.824 0.000 0.192 43 E C 2.025 178.377 176.600 -0.413 0.000 0.984 43 E CA 1.081 57.150 56.400 -0.551 0.000 0.806 43 E CB -0.676 28.880 29.700 -0.240 0.000 0.750 43 E HN 0.649 nan 8.360 nan 0.000 0.458 44 N N 0.837 119.370 118.700 -0.279 0.000 2.084 44 N HA -0.129 5.705 4.740 1.824 0.000 0.190 44 N C 2.127 177.487 175.510 -0.249 0.000 1.030 44 N CA 0.739 53.661 53.050 -0.212 0.000 0.849 44 N CB 0.004 38.410 38.487 -0.135 0.000 1.012 44 N HN 0.105 nan 8.380 nan 0.000 0.423 45 L N 0.928 121.960 121.223 -0.318 0.000 2.046 45 L HA -0.128 5.307 4.340 1.824 0.000 0.208 45 L C 2.896 179.521 176.870 -0.408 0.000 1.077 45 L CA 0.970 55.598 54.840 -0.353 0.000 0.747 45 L CB -0.475 41.253 42.059 -0.553 0.000 0.896 45 L HN 0.212 nan 8.230 nan 0.000 0.432 46 R N 0.297 120.454 120.500 -0.572 0.000 2.070 46 R HA -0.197 5.238 4.340 1.824 0.000 0.233 46 R C 2.311 178.401 176.300 -0.350 0.000 1.137 46 R CA 1.649 57.420 56.100 -0.548 0.000 0.945 46 R CB -0.284 29.527 30.300 -0.814 0.000 0.845 46 R HN 0.351 nan 8.270 nan 0.000 0.430 47 A N 0.943 123.574 122.820 -0.316 0.000 1.933 47 A HA -0.147 5.268 4.320 1.824 0.000 0.218 47 A C 2.175 179.668 177.584 -0.151 0.000 1.175 47 A CA 1.342 53.255 52.037 -0.206 0.000 0.628 47 A CB -0.342 18.550 19.000 -0.180 0.000 0.814 47 A HN 0.364 nan 8.150 nan 0.000 0.444 48 R N -1.232 119.179 120.500 -0.147 0.000 2.090 48 R HA -0.059 5.376 4.340 1.824 0.000 0.228 48 R C 2.197 178.451 176.300 -0.076 0.000 1.110 48 R CA 1.263 57.306 56.100 -0.095 0.000 0.973 48 R CB -0.706 29.548 30.300 -0.077 0.000 0.869 48 R HN 0.579 nan 8.270 nan 0.000 0.440 49 C N 0.945 120.189 119.300 -0.092 0.000 2.413 49 C HA -0.092 5.463 4.460 1.824 0.000 0.276 49 C C 2.564 177.512 174.990 -0.070 0.000 1.248 49 C CA 0.686 59.668 59.018 -0.060 0.000 1.742 49 C CB -0.876 26.829 27.740 -0.058 0.000 2.017 49 C HN 0.443 nan 8.230 nan 0.000 0.481 50 L N 0.138 121.300 121.223 -0.102 0.000 2.046 50 L HA -0.226 5.208 4.340 1.824 0.000 0.208 50 L C 2.811 179.651 176.870 -0.051 0.000 1.077 50 L CA 1.661 56.454 54.840 -0.079 0.000 0.747 50 L CB -0.769 41.233 42.059 -0.094 0.000 0.896 50 L HN 0.478 nan 8.230 nan 0.000 0.432 51 Q N 0.451 120.218 119.800 -0.055 0.000 2.084 51 Q HA -0.222 5.213 4.340 1.824 0.000 0.202 51 Q C 1.534 177.518 176.000 -0.027 0.000 0.978 51 Q CA 1.884 57.663 55.803 -0.039 0.000 0.844 51 Q CB -0.004 28.708 28.738 -0.044 0.000 0.898 51 Q HN 0.590 nan 8.270 nan 0.000 0.426 52 N N -1.140 117.545 118.700 -0.026 0.000 2.398 52 N HA 0.076 5.910 4.740 1.824 0.000 0.188 52 N C 0.348 175.853 175.510 -0.008 0.000 1.122 52 N CA 0.283 53.324 53.050 -0.015 0.000 0.866 52 N CB 0.467 38.947 38.487 -0.012 0.000 0.970 52 N HN 0.404 nan 8.380 nan 0.000 0.462 53 G N 1.091 109.885 108.800 -0.011 0.000 2.198 53 G HA2 -0.255 4.799 3.960 1.824 0.000 0.260 53 G HA3 -0.255 4.799 3.960 1.824 0.000 0.260 53 G C 0.042 174.945 174.900 0.005 0.000 1.025 53 G CA 0.707 45.807 45.100 -0.000 0.000 0.769 53 G HN 0.305 nan 8.290 nan 0.000 0.507 54 V N -3.070 116.843 119.914 -0.002 0.000 3.126 54 V HA 0.893 6.108 4.120 1.824 0.000 0.314 54 V C 0.511 176.603 176.094 -0.003 0.000 1.138 54 V CA -1.780 60.525 62.300 0.007 0.000 1.034 54 V CB 2.117 33.947 31.823 0.011 0.000 1.075 54 V HN 0.300 nan 8.190 nan 0.000 0.442 55 L N 1.880 123.109 121.223 0.011 0.000 2.343 55 L HA 0.497 5.931 4.340 1.824 0.000 0.275 55 L C -0.121 176.792 176.870 0.072 0.000 1.056 55 L CA -0.465 54.376 54.840 0.001 0.000 0.804 55 L CB 1.488 43.561 42.059 0.024 0.000 1.203 55 L HN 0.767 nan 8.230 nan 0.000 0.440 56 F N 2.498 122.395 119.950 -0.088 0.000 2.563 56 F HA 0.121 5.737 4.527 1.816 0.000 0.363 56 F C -0.007 175.800 175.800 0.013 0.000 1.123 56 F CA 0.029 58.004 58.000 -0.042 0.000 1.307 56 F CB 0.350 39.322 39.000 -0.047 0.000 1.115 56 F HN 0.408 nan 8.300 nan 0.000 0.592 57 Q N 4.080 123.494 119.800 -0.644 0.000 2.304 57 Q HA 0.164 5.599 4.340 1.824 0.000 0.270 57 Q C -1.602 173.794 176.000 -1.006 0.000 1.035 57 Q CA -0.982 54.447 55.803 -0.622 0.000 0.781 57 Q CB 1.964 30.520 28.738 -0.302 0.000 1.261 57 Q HN 0.522 nan 8.270 nan 0.000 0.444 58 D N 2.089 121.998 120.400 -0.819 0.000 2.393 58 D HA 0.048 5.783 4.640 1.824 0.000 0.232 58 D C 0.159 176.335 176.300 -0.206 0.000 1.192 58 D CA -0.042 53.611 54.000 -0.578 0.000 0.882 58 D CB 0.832 41.571 40.800 -0.101 0.000 1.038 58 D HN 0.389 nan 8.370 nan 0.000 0.499 59 D N 2.826 123.142 120.400 -0.141 0.000 2.221 59 D HA -0.152 5.583 4.640 1.824 0.000 0.204 59 D C 1.505 177.818 176.300 0.022 0.000 0.982 59 D CA 0.900 54.868 54.000 -0.053 0.000 0.857 59 D CB 0.155 40.943 40.800 -0.020 0.000 0.934 59 D HN 0.545 nan 8.370 nan 0.000 0.475 60 A N -1.150 121.725 122.820 0.091 0.000 2.178 60 A HA 0.105 5.520 4.320 1.824 0.000 0.211 60 A C 0.705 178.469 177.584 0.301 0.000 1.157 60 A CA 0.025 52.152 52.037 0.150 0.000 0.780 60 A CB -0.043 19.035 19.000 0.129 0.000 0.828 60 A HN 0.236 nan 8.150 nan 0.000 0.476 61 F N 0.471 120.445 119.950 0.041 0.000 2.946 61 F HA 0.270 5.887 4.527 1.817 0.000 0.399 61 F C -2.904 172.867 175.800 -0.049 0.000 1.269 61 F CA -1.795 56.239 58.000 0.056 0.000 1.165 61 F CB 1.502 40.583 39.000 0.135 0.000 2.380 61 F HN -0.015 nan 8.300 nan 0.000 0.589 62 P HA 0.244 nan 4.420 nan 0.000 0.276 62 P C -2.696 174.141 177.300 -0.770 0.000 1.261 62 P CA -1.640 61.227 63.100 -0.389 0.000 0.800 62 P CB 0.378 31.919 31.700 -0.266 0.000 1.066 63 P HA 0.076 nan 4.420 nan 0.000 0.225 63 P C -0.365 176.053 177.300 -1.470 0.000 1.813 63 P CA 0.038 62.066 63.100 -1.787 0.000 1.013 63 P CB -0.237 30.870 31.700 -0.988 0.000 1.961 64 V N -1.533 117.802 119.914 -0.964 0.000 3.165 64 V HA 0.498 5.712 4.120 1.824 0.000 0.309 64 V C 1.515 177.638 176.094 0.048 0.000 1.267 64 V CA -0.375 61.748 62.300 -0.295 0.000 1.067 64 V CB 1.144 32.807 31.823 -0.266 0.000 1.082 64 V HN 0.076 nan 8.190 nan 0.000 0.451 65 S N -1.383 114.350 115.700 0.055 0.000 2.423 65 S HA -0.161 5.404 4.470 1.824 0.000 0.231 65 S C 1.442 176.169 174.600 0.212 0.000 1.014 65 S CA 1.792 60.087 58.200 0.157 0.000 0.965 65 S CB -1.108 62.128 63.200 0.061 0.000 0.785 65 S HN 0.943 nan 8.310 nan 0.000 0.495 66 H N 0.986 120.122 119.070 0.111 0.000 2.518 66 H HA 0.094 5.744 4.556 1.824 0.000 0.289 66 H C 1.940 177.355 175.328 0.146 0.000 1.051 66 H CA 0.877 57.000 56.048 0.125 0.000 1.280 66 H CB 0.016 29.829 29.762 0.084 0.000 1.380 66 H HN 0.433 nan 8.280 nan 0.000 0.566 67 S N 0.200 115.994 115.700 0.157 0.000 2.461 67 S HA -0.016 5.549 4.470 1.824 0.000 0.228 67 S C 2.024 176.867 174.600 0.405 0.000 1.005 67 S CA 0.376 58.554 58.200 -0.037 0.000 0.942 67 S CB 0.154 62.886 63.200 -0.780 0.000 0.776 67 S HN 0.298 nan 8.310 nan 0.000 0.514 68 L N 0.342 121.856 121.223 0.485 0.000 2.068 68 L HA 0.223 5.657 4.340 1.824 0.000 0.204 68 L C 1.464 178.546 176.870 0.355 0.000 1.076 68 L CA 0.837 55.958 54.840 0.467 0.000 0.753 68 L CB -0.496 41.751 42.059 0.312 0.000 0.910 68 L HN 0.472 nan 8.230 nan 0.000 0.439 69 G N -1.701 107.281 108.800 0.304 0.000 2.356 69 G HA2 0.180 5.234 3.960 1.824 0.000 0.281 69 G HA3 0.180 5.234 3.960 1.824 0.000 0.281 69 G C -0.790 174.271 174.900 0.269 0.000 1.246 69 G CA -0.012 45.224 45.100 0.228 0.000 0.889 69 G HN 0.077 nan 8.290 nan 0.000 0.486 70 F N -1.795 118.224 119.950 0.115 0.000 2.938 70 F HA 0.576 6.197 4.527 1.823 0.000 0.370 70 F C 1.145 176.978 175.800 0.056 0.000 0.981 70 F CA 0.476 58.524 58.000 0.080 0.000 1.108 70 F CB 0.777 39.807 39.000 0.050 0.000 1.086 70 F HN 0.655 nan 8.300 nan 0.000 0.569 71 K N 0.508 120.645 120.400 -0.439 0.000 2.644 71 K HA 0.176 5.591 4.320 1.824 0.000 0.231 71 K C 1.528 178.004 176.600 -0.206 0.000 1.493 71 K CA 0.436 56.594 56.287 -0.216 0.000 0.836 71 K CB 0.137 32.531 32.500 -0.177 0.000 1.853 71 K HN -0.123 nan 8.250 nan 0.000 0.390 72 E N 1.066 121.105 120.200 -0.268 0.000 2.153 72 E HA -0.103 5.341 4.350 1.824 0.000 0.194 72 E C 1.141 177.657 176.600 -0.139 0.000 0.988 72 E CA 1.027 57.329 56.400 -0.163 0.000 0.811 72 E CB 0.238 29.857 29.700 -0.134 0.000 0.746 72 E HN 0.359 nan 8.360 nan 0.000 0.466 73 L N 0.590 121.711 121.223 -0.170 0.000 3.141 73 L HA 0.296 5.731 4.340 1.824 0.000 0.267 73 L C 0.844 177.687 176.870 -0.046 0.000 1.281 73 L CA -0.560 54.235 54.840 -0.075 0.000 1.037 73 L CB 0.983 43.050 42.059 0.013 0.000 1.407 73 L HN -0.078 nan 8.230 nan 0.000 0.566 74 G N 0.160 108.915 108.800 -0.076 0.000 2.588 74 G HA2 0.249 5.303 3.960 1.824 0.000 0.281 74 G HA3 0.249 5.303 3.960 1.824 0.000 0.281 74 G C -1.545 173.342 174.900 -0.022 0.000 1.236 74 G CA -0.794 44.314 45.100 0.013 0.000 0.969 74 G HN -0.021 nan 8.290 nan 0.000 0.504 75 P HA -0.110 nan 4.420 nan 0.000 0.218 75 P C 0.505 177.728 177.300 -0.128 0.000 1.148 75 P CA 1.212 64.312 63.100 0.000 0.000 0.822 75 P CB 0.128 31.877 31.700 0.082 0.000 0.784 76 N N -0.627 117.990 118.700 -0.138 0.000 2.389 76 N HA 0.077 5.912 4.740 1.824 0.000 0.260 76 N C -0.151 175.132 175.510 -0.378 0.000 1.191 76 N CA -0.287 52.647 53.050 -0.193 0.000 0.885 76 N CB 0.231 38.749 38.487 0.052 0.000 1.162 76 N HN 0.115 nan 8.380 nan 0.000 0.512 77 S N -1.621 113.758 115.700 -0.534 0.000 2.617 77 S HA 0.291 5.855 4.470 1.824 0.000 0.283 77 S C 1.235 175.563 174.600 -0.453 0.000 1.189 77 S CA -0.717 57.274 58.200 -0.348 0.000 1.036 77 S CB 1.978 65.052 63.200 -0.211 0.000 1.014 77 S HN 0.018 nan 8.310 nan 0.000 0.522 78 S N 1.627 117.242 115.700 -0.142 0.000 2.370 78 S HA -0.157 5.407 4.470 1.824 0.000 0.226 78 S C 1.676 176.252 174.600 -0.041 0.000 1.033 78 S CA 1.649 59.852 58.200 0.005 0.000 1.011 78 S CB -0.579 62.641 63.200 0.032 0.000 0.852 78 S HN 0.796 nan 8.310 nan 0.000 0.457 79 K N -0.135 120.211 120.400 -0.091 0.000 2.057 79 K HA -0.039 5.375 4.320 1.824 0.000 0.206 79 K C 2.301 178.838 176.600 -0.106 0.000 1.050 79 K CA 1.716 57.951 56.287 -0.086 0.000 0.935 79 K CB -0.546 31.911 32.500 -0.071 0.000 0.715 79 K HN 0.320 nan 8.250 nan 0.000 0.439 80 T N 0.689 115.148 114.554 -0.158 0.000 2.708 80 T HA -0.150 5.294 4.350 1.824 0.000 0.266 80 T C 1.523 176.184 174.700 -0.065 0.000 1.037 80 T CA 1.309 63.324 62.100 -0.141 0.000 1.146 80 T CB -0.377 68.378 68.868 -0.188 0.000 0.865 80 T HN 0.141 nan 8.240 nan 0.000 0.435 81 Y N 1.431 121.721 120.300 -0.016 0.000 2.241 81 Y HA -0.037 5.607 4.550 1.824 0.000 0.286 81 Y C 2.655 178.531 175.900 -0.040 0.000 1.166 81 Y CA 0.482 58.570 58.100 -0.019 0.000 1.203 81 Y CB -1.157 37.293 38.460 -0.017 0.000 0.977 81 Y HN 0.296 nan 8.280 nan 0.000 0.529 82 G N -0.847 108.002 108.800 0.082 0.000 2.712 82 G HA2 0.055 5.110 3.960 1.824 0.000 0.212 82 G HA3 0.055 5.110 3.960 1.824 0.000 0.212 82 G C 0.541 175.402 174.900 -0.064 0.000 1.142 82 G CA -0.096 45.001 45.100 -0.004 0.000 0.789 82 G HN 0.227 nan 8.290 nan 0.000 0.535 83 I N 0.694 121.213 120.570 -0.085 0.000 2.396 83 I HA 0.316 5.580 4.170 1.824 0.000 0.292 83 I C -0.295 175.747 176.117 -0.124 0.000 0.999 83 I CA -0.374 60.814 61.300 -0.188 0.000 1.310 83 I CB 1.716 39.538 38.000 -0.297 0.000 1.404 83 I HN -0.134 nan 8.210 nan 0.000 0.496 84 K N 5.143 125.454 120.400 -0.148 0.000 2.345 84 K HA 0.353 5.767 4.320 1.824 0.000 0.255 84 K C -1.674 174.886 176.600 -0.065 0.000 0.934 84 K CA -0.671 55.599 56.287 -0.028 0.000 0.801 84 K CB 1.805 34.309 32.500 0.007 0.000 1.137 84 K HN 0.334 nan 8.250 nan 0.000 0.424 85 W N 2.966 124.267 121.300 0.002 0.000 2.311 85 W HA 0.269 6.018 4.660 1.814 0.000 0.310 85 W C 0.153 176.692 176.519 0.032 0.000 1.274 85 W CA -0.145 57.215 57.345 0.025 0.000 1.215 85 W CB 0.613 30.093 29.460 0.034 0.000 1.227 85 W HN 0.185 nan 8.180 nan 0.000 0.523 86 K N 3.093 123.631 120.400 0.229 0.000 2.498 86 K HA 0.456 5.870 4.320 1.824 0.000 0.254 86 K C -0.342 176.353 176.600 0.158 0.000 0.933 86 K CA -1.269 55.111 56.287 0.156 0.000 0.806 86 K CB 2.617 35.160 32.500 0.072 0.000 1.301 86 K HN 0.346 nan 8.250 nan 0.000 0.432 87 R N 1.500 122.090 120.500 0.150 0.000 2.531 87 R HA 0.134 5.569 4.340 1.824 0.000 0.273 87 R C -1.854 174.418 176.300 -0.047 0.000 1.070 87 R CA -1.789 54.400 56.100 0.149 0.000 1.112 87 R CB 0.171 30.621 30.300 0.251 0.000 1.049 87 R HN 0.246 nan 8.270 nan 0.000 0.508 88 P HA -0.158 nan 4.420 nan 0.000 0.219 88 P C 0.922 177.914 177.300 -0.513 0.000 1.146 88 P CA 1.371 63.975 63.100 -0.826 0.000 0.808 88 P CB 0.132 30.712 31.700 -1.866 0.000 0.779 89 T N -4.350 110.045 114.554 -0.265 0.000 3.118 89 T HA 0.048 5.493 4.350 1.824 0.000 0.260 89 T C 1.474 176.151 174.700 -0.039 0.000 1.139 89 T CA 0.679 62.691 62.100 -0.145 0.000 1.085 89 T CB -0.459 68.406 68.868 -0.004 0.000 0.934 89 T HN 0.201 nan 8.240 nan 0.000 0.518 90 E N 0.333 120.520 120.200 -0.021 0.000 2.307 90 E HA 0.273 5.717 4.350 1.824 0.000 0.195 90 E C 1.854 178.445 176.600 -0.015 0.000 0.975 90 E CA 0.052 56.458 56.400 0.010 0.000 0.878 90 E CB 0.058 29.785 29.700 0.045 0.000 0.845 90 E HN 0.426 nan 8.360 nan 0.000 0.488 91 L N 0.349 121.541 121.223 -0.051 0.000 2.068 91 L HA 0.082 5.517 4.340 1.824 0.000 0.204 91 L C 0.827 177.685 176.870 -0.019 0.000 1.076 91 L CA 0.752 55.575 54.840 -0.028 0.000 0.753 91 L CB 0.089 42.141 42.059 -0.011 0.000 0.910 91 L HN 0.013 nan 8.230 nan 0.000 0.439 92 L N -2.196 118.998 121.223 -0.049 0.000 2.371 92 L HA 0.255 5.690 4.340 1.824 0.000 0.262 92 L C 0.991 177.834 176.870 -0.046 0.000 1.006 92 L CA -0.256 54.569 54.840 -0.025 0.000 0.818 92 L CB 2.041 44.104 42.059 0.007 0.000 1.354 92 L HN -0.271 nan 8.230 nan 0.000 0.415 93 S N 0.718 116.406 115.700 -0.019 0.000 2.428 93 S HA -0.060 5.505 4.470 1.824 0.000 0.230 93 S C 0.833 175.421 174.600 -0.020 0.000 1.014 93 S CA 1.329 59.521 58.200 -0.014 0.000 0.957 93 S CB -0.116 63.086 63.200 0.003 0.000 0.784 93 S HN 0.697 nan 8.310 nan 0.000 0.499 94 N N 1.201 119.892 118.700 -0.015 0.000 2.679 94 N HA 0.373 6.208 4.740 1.824 0.000 0.302 94 N C -3.003 172.507 175.510 -0.000 0.000 1.941 94 N CA -1.938 51.114 53.050 0.004 0.000 0.875 94 N CB 1.201 39.709 38.487 0.035 0.000 1.278 94 N HN 0.219 nan 8.380 nan 0.000 0.490 95 P HA 0.135 nan 4.420 nan 0.000 0.272 95 P C -0.861 176.420 177.300 -0.032 0.000 1.223 95 P CA 0.046 63.034 63.100 -0.186 0.000 0.784 95 P CB 1.024 32.177 31.700 -0.911 0.000 0.923 96 Q N 1.055 121.019 119.800 0.273 0.000 2.372 96 Q HA 0.235 5.670 4.340 1.824 0.000 0.273 96 Q C 0.117 176.614 176.000 0.828 0.000 1.078 96 Q CA -0.661 55.459 55.803 0.529 0.000 0.806 96 Q CB 1.922 30.857 28.738 0.328 0.000 1.332 96 Q HN 0.397 nan 8.270 nan 0.000 0.435 97 F N 1.783 122.176 119.950 0.739 0.000 2.098 97 F HA 0.163 4.866 4.527 0.294 0.000 0.294 97 F C 0.417 176.529 175.800 0.520 0.000 1.107 97 F CA 1.106 59.470 58.000 0.607 0.000 1.234 97 F CB 0.544 39.761 39.000 0.362 0.000 1.002 97 F HN 0.470 nan 8.300 nan 0.000 0.472 98 I N 0.645 121.463 120.570 0.414 0.000 2.498 98 I HA 0.341 5.605 4.170 1.824 0.000 0.290 98 I C -1.366 174.884 176.117 0.223 0.000 1.032 98 I CA -0.924 60.520 61.300 0.240 0.000 1.073 98 I CB 2.198 40.257 38.000 0.099 0.000 1.251 98 I HN -0.425 nan 8.210 nan 0.000 0.426 99 V N 4.574 124.599 119.914 0.184 0.000 2.483 99 V HA 0.313 5.527 4.120 1.824 0.000 0.297 99 V C -0.420 175.735 176.094 0.101 0.000 1.027 99 V CA -0.588 61.792 62.300 0.134 0.000 0.855 99 V CB 1.495 33.384 31.823 0.110 0.000 0.995 99 V HN 0.845 nan 8.190 nan 0.000 0.424 100 D N 3.474 123.922 120.400 0.081 0.000 2.708 100 D HA -0.137 5.598 4.640 1.824 0.000 0.236 100 D C 0.672 177.004 176.300 0.052 0.000 1.146 100 D CA 1.925 55.961 54.000 0.059 0.000 0.662 100 D CB -0.878 39.952 40.800 0.051 0.000 1.059 100 D HN 1.593 nan 8.370 nan 0.000 0.428 101 G N -1.059 107.770 108.800 0.049 0.000 2.712 101 G HA2 0.272 5.327 3.960 1.824 0.000 0.686 101 G HA3 0.272 5.327 3.960 1.824 0.000 0.686 101 G C -0.067 174.811 174.900 -0.036 0.000 1.321 101 G CA -0.009 45.099 45.100 0.014 0.000 0.813 101 G HN 1.061 nan 8.290 nan 0.000 0.599 102 A N 1.311 124.001 122.820 -0.216 0.000 2.391 102 A HA 0.858 6.273 4.320 1.824 0.000 0.316 102 A C 0.873 178.349 177.584 -0.180 0.000 1.381 102 A CA 1.101 52.828 52.037 -0.516 0.000 0.998 102 A CB -0.047 18.062 19.000 -1.485 0.000 1.147 102 A HN 2.350 nan 8.150 nan 0.000 0.545 103 T N -0.960 113.665 114.554 0.117 0.000 2.888 103 T HA 0.478 5.923 4.350 1.824 0.000 0.288 103 T C 1.108 175.889 174.700 0.135 0.000 1.063 103 T CA -0.517 61.629 62.100 0.076 0.000 1.010 103 T CB 1.150 70.039 68.868 0.036 0.000 1.214 103 T HN 0.649 nan 8.240 nan 0.000 0.533 104 R N -0.045 120.483 120.500 0.046 0.000 2.148 104 R HA -0.041 5.393 4.340 1.824 0.000 0.227 104 R C 1.762 178.056 176.300 -0.010 0.000 1.103 104 R CA 1.758 57.866 56.100 0.014 0.000 0.983 104 R CB -1.524 28.758 30.300 -0.031 0.000 0.874 104 R HN 0.785 nan 8.270 nan 0.000 0.451 105 T N -1.234 113.320 114.554 -0.000 0.000 3.051 105 T HA -0.046 5.399 4.350 1.824 0.000 0.269 105 T C 0.745 175.419 174.700 -0.044 0.000 1.127 105 T CA 1.006 63.096 62.100 -0.017 0.000 1.107 105 T CB -0.124 68.743 68.868 -0.002 0.000 0.898 105 T HN 0.176 nan 8.240 nan 0.000 0.517 106 D N 0.907 121.293 120.400 -0.024 0.000 2.363 106 D HA 0.150 5.885 4.640 1.824 0.000 0.226 106 D C -0.100 176.019 176.300 -0.300 0.000 1.020 106 D CA 0.263 54.191 54.000 -0.119 0.000 0.892 106 D CB -0.106 40.715 40.800 0.035 0.000 0.900 106 D HN 0.450 nan 8.370 nan 0.000 0.531 107 I N 1.115 121.548 120.570 -0.229 0.000 2.388 107 I HA 0.127 5.391 4.170 1.824 0.000 0.281 107 I C -0.747 175.225 176.117 -0.241 0.000 1.046 107 I CA -0.204 60.931 61.300 -0.275 0.000 1.187 107 I CB 1.118 38.991 38.000 -0.211 0.000 1.351 107 I HN -0.186 nan 8.210 nan 0.000 0.472 108 C N 4.907 123.983 119.300 -0.374 0.000 2.316 108 C HA 0.387 5.942 4.460 1.824 0.000 0.324 108 C C 0.361 175.064 174.990 -0.478 0.000 1.226 108 C CA -0.869 57.908 59.018 -0.402 0.000 1.450 108 C CB 0.792 28.219 27.740 -0.522 0.000 2.123 108 C HN 0.667 nan 8.230 nan 0.000 0.454 109 Q N 1.817 121.535 119.800 -0.137 0.000 2.361 109 Q HA 0.439 5.874 4.340 1.824 0.000 0.276 109 Q C 0.679 176.685 176.000 0.009 0.000 1.022 109 Q CA 0.498 56.288 55.803 -0.022 0.000 0.898 109 Q CB 0.802 29.659 28.738 0.199 0.000 1.246 109 Q HN 0.928 nan 8.270 nan 0.000 0.410 110 G N 1.269 110.118 108.800 0.082 0.000 2.782 110 G HA2 0.523 5.578 3.960 1.824 0.000 0.201 110 G HA3 0.523 5.578 3.960 1.824 0.000 0.201 110 G C -0.990 173.966 174.900 0.094 0.000 1.374 110 G CA -0.223 44.951 45.100 0.123 0.000 1.039 110 G HN 0.758 nan 8.290 nan 0.000 0.576 111 A N -0.321 122.564 122.820 0.109 0.000 3.056 111 A HA 0.611 6.026 4.320 1.824 0.000 0.274 111 A C -0.592 177.136 177.584 0.239 0.000 1.661 111 A CA 0.023 52.109 52.037 0.082 0.000 1.363 111 A CB -0.776 18.201 19.000 -0.038 0.000 1.139 111 A HN 0.729 nan 8.150 nan 0.000 0.598 112 L N -0.065 121.260 121.223 0.170 0.000 2.582 112 L HA 0.659 6.093 4.340 1.824 0.000 0.257 112 L C 0.548 177.478 176.870 0.099 0.000 0.974 112 L CA 0.130 55.037 54.840 0.112 0.000 0.851 112 L CB 1.726 43.772 42.059 -0.021 0.000 1.424 112 L HN 0.282 nan 8.230 nan 0.000 0.412 113 G N 0.693 109.560 108.800 0.112 0.000 3.414 113 G HA2 0.144 5.199 3.960 1.824 0.000 0.258 113 G HA3 0.144 5.199 3.960 1.824 0.000 0.258 113 G C -0.036 174.991 174.900 0.213 0.000 1.348 113 G CA 0.445 45.651 45.100 0.177 0.000 1.319 113 G HN 0.692 nan 8.290 nan 0.000 0.555 114 D N -0.442 119.983 120.400 0.040 0.000 2.738 114 D HA -0.032 5.703 4.640 1.824 0.000 0.246 114 D C 1.913 177.956 176.300 -0.428 0.000 1.270 114 D CA -0.265 53.545 54.000 -0.315 0.000 0.833 114 D CB -0.957 39.601 40.800 -0.403 0.000 1.040 114 D HN 0.237 nan 8.370 nan 0.000 0.487 115 C N -0.690 118.567 119.300 -0.071 0.000 2.413 115 C HA -0.090 5.464 4.460 1.824 0.000 0.277 115 C C 2.622 177.490 174.990 -0.203 0.000 1.265 115 C CA 0.539 59.513 59.018 -0.073 0.000 1.752 115 C CB -1.682 26.091 27.740 0.054 0.000 1.998 115 C HN 0.643 nan 8.230 nan 0.000 0.489 116 W N 2.003 123.221 121.300 -0.137 0.000 2.338 116 W HA -0.104 5.657 4.660 1.834 0.000 0.304 116 W C 2.100 178.490 176.519 -0.214 0.000 1.212 116 W CA 1.005 58.235 57.345 -0.192 0.000 1.264 116 W CB -1.623 27.734 29.460 -0.170 0.000 1.142 116 W HN 0.363 nan 8.180 nan 0.000 0.512 117 L N 1.732 122.285 121.223 -1.116 0.000 2.017 117 L HA -0.106 5.329 4.340 1.824 0.000 0.208 117 L C 2.615 179.198 176.870 -0.478 0.000 1.073 117 L CA 1.924 56.147 54.840 -1.029 0.000 0.745 117 L CB -1.012 40.134 42.059 -1.522 0.000 0.894 117 L HN -0.048 nan 8.230 nan 0.000 0.432 118 L N -0.664 120.308 121.223 -0.419 0.000 2.109 118 L HA -0.095 5.339 4.340 1.824 0.000 0.207 118 L C 2.697 179.472 176.870 -0.159 0.000 1.086 118 L CA 0.913 55.601 54.840 -0.253 0.000 0.760 118 L CB -1.019 40.911 42.059 -0.215 0.000 0.910 118 L HN 0.384 nan 8.230 nan 0.000 0.437 119 A N 0.471 123.195 122.820 -0.161 0.000 1.908 119 A HA -0.205 5.210 4.320 1.824 0.000 0.218 119 A C 2.560 180.175 177.584 0.052 0.000 1.181 119 A CA 1.886 53.873 52.037 -0.083 0.000 0.627 119 A CB -0.629 18.304 19.000 -0.111 0.000 0.818 119 A HN 0.401 nan 8.150 nan 0.000 0.445 120 A N -0.055 122.808 122.820 0.073 0.000 1.877 120 A HA -0.069 5.346 4.320 1.824 0.000 0.216 120 A C 2.123 179.878 177.584 0.285 0.000 1.186 120 A CA 1.500 53.757 52.037 0.367 0.000 0.620 120 A CB -0.621 18.579 19.000 0.335 0.000 0.822 120 A HN 0.506 nan 8.150 nan 0.000 0.443 121 I N -0.129 120.498 120.570 0.096 0.000 2.179 121 I HA -0.297 4.967 4.170 1.824 0.000 0.242 121 I C 2.989 179.079 176.117 -0.045 0.000 1.088 121 I CA 1.077 62.311 61.300 -0.109 0.000 1.357 121 I CB -0.449 37.446 38.000 -0.175 0.000 1.051 121 I HN 0.358 nan 8.210 nan 0.000 0.409 122 A N 0.265 123.069 122.820 -0.027 0.000 1.908 122 A HA -0.230 5.185 4.320 1.824 0.000 0.218 122 A C 2.497 180.073 177.584 -0.015 0.000 1.181 122 A CA 2.417 54.441 52.037 -0.022 0.000 0.627 122 A CB -0.809 18.163 19.000 -0.046 0.000 0.818 122 A HN 0.405 nan 8.150 nan 0.000 0.445 123 S N -0.685 115.032 115.700 0.029 0.000 2.383 123 S HA -0.119 5.446 4.470 1.824 0.000 0.227 123 S C 1.824 176.396 174.600 -0.048 0.000 1.026 123 S CA 1.281 59.483 58.200 0.003 0.000 0.981 123 S CB -0.418 62.829 63.200 0.078 0.000 0.818 123 S HN 0.493 nan 8.310 nan 0.000 0.472 124 L N 2.388 123.588 121.223 -0.038 0.000 2.079 124 L HA -0.140 5.294 4.340 1.824 0.000 0.210 124 L C 2.532 179.318 176.870 -0.140 0.000 1.081 124 L CA 2.260 57.035 54.840 -0.109 0.000 0.752 124 L CB -1.392 40.528 42.059 -0.233 0.000 0.896 124 L HN 0.496 nan 8.230 nan 0.000 0.433 125 T N -3.277 111.208 114.554 -0.115 0.000 2.977 125 T HA -0.164 5.281 4.350 1.824 0.000 0.271 125 T C 1.783 176.414 174.700 -0.115 0.000 1.105 125 T CA 1.346 63.365 62.100 -0.135 0.000 1.116 125 T CB -0.729 68.102 68.868 -0.061 0.000 0.878 125 T HN 0.430 nan 8.240 nan 0.000 0.509 126 L N 0.569 121.734 121.223 -0.097 0.000 2.552 126 L HA 0.246 5.681 4.340 1.824 0.000 0.227 126 L C 1.108 177.926 176.870 -0.085 0.000 1.146 126 L CA 0.167 54.954 54.840 -0.087 0.000 0.858 126 L CB -0.328 41.676 42.059 -0.093 0.000 0.969 126 L HN 0.239 nan 8.230 nan 0.000 0.451 127 N N 0.176 118.818 118.700 -0.096 0.000 2.626 127 N HA 0.041 5.876 4.740 1.824 0.000 0.249 127 N C 0.608 176.066 175.510 -0.087 0.000 1.021 127 N CA -0.067 52.933 53.050 -0.083 0.000 0.886 127 N CB 1.473 39.909 38.487 -0.085 0.000 1.149 127 N HN -0.064 nan 8.380 nan 0.000 0.517 128 E N 1.518 121.686 120.200 -0.054 0.000 2.085 128 E HA -0.130 5.315 4.350 1.824 0.000 0.194 128 E C 0.955 177.558 176.600 0.006 0.000 0.994 128 E CA 1.930 58.321 56.400 -0.016 0.000 0.801 128 E CB 0.213 29.941 29.700 0.047 0.000 0.743 128 E HN 0.616 nan 8.360 nan 0.000 0.453 129 T N 1.050 115.603 114.554 -0.002 0.000 2.652 129 T HA -0.172 5.273 4.350 1.824 0.000 0.267 129 T C 1.972 176.643 174.700 -0.049 0.000 1.039 129 T CA 1.789 63.888 62.100 -0.003 0.000 1.153 129 T CB -0.461 68.398 68.868 -0.016 0.000 0.863 129 T HN 0.465 nan 8.240 nan 0.000 0.428 130 I N -0.045 120.484 120.570 -0.069 0.000 2.439 130 I HA 0.029 5.294 4.170 1.824 0.000 0.251 130 I C 2.368 178.409 176.117 -0.126 0.000 1.139 130 I CA 0.957 62.213 61.300 -0.073 0.000 1.438 130 I CB -0.598 37.388 38.000 -0.024 0.000 1.085 130 I HN 0.085 nan 8.210 nan 0.000 0.427 131 L N 1.549 122.651 121.223 -0.202 0.000 2.012 131 L HA -0.226 5.208 4.340 1.824 0.000 0.210 131 L C 2.516 179.104 176.870 -0.469 0.000 1.073 131 L CA 2.080 56.693 54.840 -0.379 0.000 0.748 131 L CB -1.127 40.631 42.059 -0.502 0.000 0.891 131 L HN 0.304 nan 8.230 nan 0.000 0.431 132 H N -1.130 117.770 119.070 -0.285 0.000 2.539 132 H HA 0.076 5.716 4.556 1.807 0.000 0.267 132 H C 2.127 177.240 175.328 -0.358 0.000 0.982 132 H CA 0.637 56.404 56.048 -0.468 0.000 1.146 132 H CB 0.168 29.439 29.762 -0.819 0.000 1.382 132 H HN 0.413 nan 8.280 nan 0.000 0.577 133 R N 0.454 120.864 120.500 -0.151 0.000 2.062 133 R HA -0.062 5.373 4.340 1.824 0.000 0.229 133 R C 1.822 178.069 176.300 -0.088 0.000 1.128 133 R CA 1.029 57.031 56.100 -0.164 0.000 0.960 133 R CB -0.086 30.067 30.300 -0.244 0.000 0.855 133 R HN -0.021 nan 8.270 nan 0.000 0.432 134 V N 0.214 120.112 119.914 -0.026 0.000 2.453 134 V HA -0.039 5.175 4.120 1.824 0.000 0.247 134 V C 0.611 176.794 176.094 0.149 0.000 1.048 134 V CA 0.984 63.360 62.300 0.126 0.000 1.049 134 V CB 0.518 32.389 31.823 0.079 0.000 0.672 134 V HN 0.078 nan 8.190 nan 0.000 0.457 135 V N 2.340 122.250 119.914 -0.006 0.000 2.266 135 V HA 0.336 5.550 4.120 1.824 0.000 0.271 135 V C -2.522 173.504 176.094 -0.113 0.000 1.032 135 V CA -1.834 60.497 62.300 0.052 0.000 0.806 135 V CB 0.834 32.653 31.823 -0.008 0.000 1.052 135 V HN 0.311 nan 8.190 nan 0.000 0.449 136 P HA 0.072 nan 4.420 nan 0.000 0.267 136 P C -0.478 176.704 177.300 -0.196 0.000 1.200 136 P CA 0.056 62.973 63.100 -0.304 0.000 0.772 136 P CB 0.313 31.725 31.700 -0.480 0.000 0.855 137 Y N 1.015 121.286 120.300 -0.048 0.000 2.457 137 Y HA 0.323 5.966 4.550 1.821 0.000 0.341 137 Y C 2.046 177.913 175.900 -0.054 0.000 1.240 137 Y CA 1.522 59.576 58.100 -0.077 0.000 1.437 137 Y CB -0.312 38.070 38.460 -0.130 0.000 1.328 137 Y HN 0.756 nan 8.280 nan 0.000 0.588 138 G N 1.094 109.987 108.800 0.154 0.000 2.130 138 G HA2 -0.206 4.849 3.960 1.824 0.000 0.216 138 G HA3 -0.206 4.849 3.960 1.824 0.000 0.216 138 G C -0.394 174.509 174.900 0.005 0.000 0.999 138 G CA -0.470 44.675 45.100 0.076 0.000 0.686 138 G HN 0.546 nan 8.290 nan 0.000 0.515 139 Q N 0.265 120.010 119.800 -0.091 0.000 2.293 139 Q HA 0.688 6.122 4.340 1.824 0.000 0.261 139 Q C 0.059 175.955 176.000 -0.172 0.000 0.960 139 Q CA 0.052 55.682 55.803 -0.289 0.000 0.882 139 Q CB 2.143 30.425 28.738 -0.760 0.000 1.275 139 Q HN 0.784 nan 8.270 nan 0.000 0.445 140 S N 0.723 116.379 115.700 -0.074 0.000 2.625 140 S HA 0.480 6.045 4.470 1.824 0.000 0.271 140 S C -0.775 173.823 174.600 -0.003 0.000 1.161 140 S CA -0.742 57.503 58.200 0.075 0.000 0.820 140 S CB 0.445 63.727 63.200 0.137 0.000 1.137 140 S HN 0.525 nan 8.310 nan 0.000 0.470 141 F N 1.158 121.253 119.950 0.242 0.000 2.732 141 F HA 0.316 5.860 4.527 1.695 0.000 0.303 141 F C 1.582 177.331 175.800 -0.084 0.000 1.110 141 F CA -0.133 57.823 58.000 -0.073 0.000 1.355 141 F CB 0.156 39.068 39.000 -0.147 0.000 1.081 141 F HN 0.487 nan 8.300 nan 0.000 0.565 142 Q N -0.124 119.786 119.800 0.184 0.000 3.074 142 Q HA 0.132 5.566 4.340 1.824 0.000 0.231 142 Q C 0.210 176.297 176.000 0.146 0.000 1.167 142 Q CA -0.520 55.371 55.803 0.147 0.000 0.313 142 Q CB -0.449 28.367 28.738 0.130 0.000 5.795 142 Q HN 0.030 nan 8.270 nan 0.000 0.323 143 E N 0.003 120.266 120.200 0.105 0.000 2.480 143 E HA 0.254 5.699 4.350 1.824 0.000 0.258 143 E C 0.413 177.054 176.600 0.068 0.000 0.984 143 E CA 1.327 57.775 56.400 0.080 0.000 0.930 143 E CB -0.159 29.573 29.700 0.054 0.000 0.936 143 E HN 0.595 nan 8.360 nan 0.000 0.466 144 G N 3.507 112.339 108.800 0.054 0.000 2.199 144 G HA2 -0.358 4.696 3.960 1.824 0.000 0.254 144 G HA3 -0.358 4.696 3.960 1.824 0.000 0.254 144 G C -0.074 174.818 174.900 -0.013 0.000 0.982 144 G CA 0.158 45.256 45.100 -0.005 0.000 0.632 144 G HN 0.688 nan 8.290 nan 0.000 0.529 145 Y N 1.148 121.406 120.300 -0.070 0.000 2.721 145 Y HA 0.329 5.963 4.550 1.808 0.000 0.329 145 Y C 0.859 176.717 175.900 -0.069 0.000 1.211 145 Y CA 0.740 58.784 58.100 -0.094 0.000 1.512 145 Y CB 0.734 39.210 38.460 0.027 0.000 1.249 145 Y HN 0.699 nan 8.280 nan 0.000 0.549 146 A N 4.506 126.885 122.820 -0.736 0.000 2.568 146 A HA 0.478 5.893 4.320 1.824 0.000 0.287 146 A C 1.049 178.239 177.584 -0.657 0.000 0.967 146 A CA 0.083 51.751 52.037 -0.616 0.000 1.004 146 A CB -0.749 18.050 19.000 -0.335 0.000 1.233 146 A HN 1.803 nan 8.150 nan 0.000 0.513 147 G N -0.145 107.946 108.800 -1.181 0.000 2.147 147 G HA2 -0.198 4.856 3.960 1.824 0.000 0.244 147 G HA3 -0.198 4.856 3.960 1.824 0.000 0.244 147 G C 0.002 174.948 174.900 0.077 0.000 1.005 147 G CA 0.554 45.444 45.100 -0.350 0.000 0.713 147 G HN 1.255 nan 8.290 nan 0.000 0.515 148 I N -0.938 119.508 120.570 -0.206 0.000 2.686 148 I HA 0.832 6.097 4.170 1.824 0.000 0.295 148 I C -0.912 175.001 176.117 -0.340 0.000 1.114 148 I CA -1.530 59.761 61.300 -0.015 0.000 1.038 148 I CB 1.342 39.181 38.000 -0.269 0.000 1.238 148 I HN -0.075 nan 8.210 nan 0.000 0.420 149 F N 4.396 124.520 119.950 0.290 0.000 2.650 149 F HA 0.612 6.403 4.527 2.107 0.000 0.320 149 F C -0.518 175.313 175.800 0.053 0.000 1.091 149 F CA -0.462 57.607 58.000 0.115 0.000 0.962 149 F CB 1.833 40.929 39.000 0.160 0.000 1.363 149 F HN 0.556 nan 8.300 nan 0.000 0.482 150 H N -1.414 117.388 119.070 -0.446 0.000 3.012 150 H HA 0.800 6.450 4.556 1.822 0.000 0.367 150 H C -2.137 172.733 175.328 -0.764 0.000 1.211 150 H CA -1.121 54.677 56.048 -0.417 0.000 1.139 150 H CB 2.137 31.574 29.762 -0.541 0.000 1.838 150 H HN 0.399 nan 8.280 nan 0.000 0.550 151 F N -0.047 119.922 119.950 0.032 0.000 2.626 151 F HA 0.383 5.964 4.527 1.756 0.000 0.311 151 F C -0.783 175.082 175.800 0.107 0.000 1.088 151 F CA -0.859 57.159 58.000 0.030 0.000 0.949 151 F CB 2.796 41.892 39.000 0.161 0.000 1.322 151 F HN 0.560 nan 8.300 nan 0.000 0.461 152 Q N 2.731 122.724 119.800 0.322 0.000 2.333 152 Q HA 0.754 6.188 4.340 1.824 0.000 0.267 152 Q C -1.417 174.896 176.000 0.521 0.000 1.012 152 Q CA -0.737 55.287 55.803 0.368 0.000 0.824 152 Q CB 3.048 31.957 28.738 0.284 0.000 1.290 152 Q HN 0.536 nan 8.270 nan 0.000 0.449 153 L N 0.724 122.229 121.223 0.469 0.000 2.333 153 L HA 0.526 5.960 4.340 1.824 0.000 0.263 153 L C -0.855 176.098 176.870 0.137 0.000 1.014 153 L CA -0.981 54.082 54.840 0.372 0.000 0.820 153 L CB 2.231 44.359 42.059 0.115 0.000 1.352 153 L HN 0.625 nan 8.230 nan 0.000 0.421 154 W N 3.408 124.438 121.300 -0.450 0.000 2.387 154 W HA 0.356 6.109 4.660 1.820 0.000 0.310 154 W C -1.338 174.866 176.519 -0.525 0.000 1.181 154 W CA -0.103 56.724 57.345 -0.863 0.000 1.333 154 W CB 1.229 30.020 29.460 -1.115 0.000 1.286 154 W HN 0.526 nan 8.180 nan 0.000 0.455 155 Q N 5.256 124.468 119.800 -0.980 0.000 2.353 155 Q HA 0.173 5.608 4.340 1.824 0.000 0.275 155 Q C -0.195 175.250 176.000 -0.925 0.000 1.029 155 Q CA -0.795 54.389 55.803 -1.031 0.000 0.848 155 Q CB 1.732 29.801 28.738 -1.115 0.000 1.390 155 Q HN 0.556 nan 8.270 nan 0.000 0.401 156 F N 0.229 119.892 119.950 -0.480 0.000 3.100 156 F HA -0.240 5.382 4.527 1.824 0.000 0.284 156 F C 1.126 176.656 175.800 -0.451 0.000 0.875 156 F CA 1.247 59.034 58.000 -0.355 0.000 1.039 156 F CB -2.253 36.615 39.000 -0.220 0.000 1.111 156 F HN 0.910 nan 8.300 nan 0.000 0.575 157 G N -0.769 107.627 108.800 -0.673 0.000 2.198 157 G HA2 -0.209 4.845 3.960 1.824 0.000 0.260 157 G HA3 -0.209 4.845 3.960 1.824 0.000 0.260 157 G C -0.031 174.323 174.900 -0.910 0.000 1.025 157 G CA 0.478 45.086 45.100 -0.820 0.000 0.769 157 G HN 0.536 nan 8.290 nan 0.000 0.507 158 E N -1.748 117.816 120.200 -1.059 0.000 2.408 158 E HA 0.438 5.882 4.350 1.824 0.000 0.275 158 E C -0.793 175.564 176.600 -0.404 0.000 0.935 158 E CA -1.011 55.117 56.400 -0.452 0.000 0.775 158 E CB 0.993 30.640 29.700 -0.089 0.000 1.277 158 E HN 0.233 nan 8.360 nan 0.000 0.455 159 W N 1.874 123.299 121.300 0.208 0.000 2.345 159 W HA 0.323 6.075 4.660 1.821 0.000 0.308 159 W C 0.232 176.843 176.519 0.153 0.000 1.273 159 W CA -0.405 57.097 57.345 0.262 0.000 1.243 159 W CB 0.820 30.457 29.460 0.294 0.000 1.260 159 W HN 0.132 nan 8.180 nan 0.000 0.509 160 V N 0.934 121.054 119.914 0.344 0.000 2.604 160 V HA 0.470 5.684 4.120 1.824 0.000 0.305 160 V C -0.876 175.393 176.094 0.290 0.000 1.043 160 V CA -1.139 61.322 62.300 0.268 0.000 0.888 160 V CB 1.773 33.719 31.823 0.205 0.000 0.995 160 V HN 0.464 nan 8.190 nan 0.000 0.429 161 D N 2.852 123.424 120.400 0.285 0.000 2.249 161 D HA 0.579 6.313 4.640 1.824 0.000 0.246 161 D C -0.683 175.805 176.300 0.314 0.000 1.114 161 D CA -0.123 54.049 54.000 0.288 0.000 0.854 161 D CB 1.692 42.653 40.800 0.268 0.000 1.132 161 D HN 0.626 nan 8.370 nan 0.000 0.461 162 V N 5.126 125.231 119.914 0.319 0.000 2.444 162 V HA 0.333 5.547 4.120 1.824 0.000 0.294 162 V C 0.136 176.466 176.094 0.393 0.000 1.022 162 V CA -0.931 61.583 62.300 0.356 0.000 0.850 162 V CB 1.351 33.312 31.823 0.231 0.000 0.992 162 V HN 0.528 nan 8.190 nan 0.000 0.426 163 V N 4.389 124.540 119.914 0.395 0.000 2.743 163 V HA 0.932 6.147 4.120 1.824 0.000 0.301 163 V C -0.129 176.271 176.094 0.510 0.000 1.057 163 V CA -0.461 62.084 62.300 0.408 0.000 1.006 163 V CB 1.641 33.634 31.823 0.284 0.000 1.024 163 V HN 0.904 nan 8.190 nan 0.000 0.473 164 V N 0.673 120.944 119.914 0.594 0.000 3.007 164 V HA 0.738 5.953 4.120 1.824 0.000 0.311 164 V C -0.609 175.938 176.094 0.756 0.000 1.120 164 V CA -0.605 62.091 62.300 0.660 0.000 0.980 164 V CB 1.568 33.773 31.823 0.636 0.000 1.033 164 V HN 1.167 nan 8.190 nan 0.000 0.429 165 D N 1.062 121.868 120.400 0.676 0.000 2.358 165 D HA 0.275 6.009 4.640 1.824 0.000 0.244 165 D C 0.324 176.984 176.300 0.600 0.000 1.163 165 D CA 0.034 54.397 54.000 0.605 0.000 0.945 165 D CB 0.852 41.777 40.800 0.209 0.000 1.152 165 D HN 0.776 nan 8.370 nan 0.000 0.451 166 D N 0.148 120.914 120.400 0.609 0.000 2.358 166 D HA 0.035 5.770 4.640 1.824 0.000 0.224 166 D C 0.178 176.768 176.300 0.483 0.000 1.123 166 D CA -0.454 53.922 54.000 0.627 0.000 0.833 166 D CB -0.650 40.645 40.800 0.826 0.000 0.946 166 D HN 0.313 nan 8.370 nan 0.000 0.505 167 L N 0.651 122.136 121.223 0.437 0.000 2.513 167 L HA 0.175 5.609 4.340 1.824 0.000 0.272 167 L C 0.225 177.483 176.870 0.646 0.000 1.187 167 L CA 0.218 55.336 54.840 0.462 0.000 0.895 167 L CB 0.464 42.754 42.059 0.385 0.000 1.147 167 L HN -0.050 nan 8.230 nan 0.000 0.483 168 L N 5.460 126.961 121.223 0.462 0.000 2.354 168 L HA 0.522 5.956 4.340 1.824 0.000 0.269 168 L C -2.329 174.478 176.870 -0.105 0.000 1.005 168 L CA -2.102 52.913 54.840 0.292 0.000 0.819 168 L CB 2.238 44.447 42.059 0.250 0.000 1.311 168 L HN 0.322 nan 8.230 nan 0.000 0.423 169 P HA 0.106 nan 4.420 nan 0.000 0.266 169 P C -0.868 176.131 177.300 -0.502 0.000 1.215 169 P CA -0.058 62.550 63.100 -0.819 0.000 0.763 169 P CB 0.648 31.770 31.700 -0.963 0.000 0.806 170 T N 0.417 114.733 114.554 -0.397 0.000 2.901 170 T HA 0.702 6.147 4.350 1.824 0.000 0.293 170 T C -1.073 173.473 174.700 -0.258 0.000 1.084 170 T CA -1.013 60.924 62.100 -0.270 0.000 1.008 170 T CB 2.046 70.831 68.868 -0.138 0.000 1.170 170 T HN 0.243 nan 8.240 nan 0.000 0.509 171 K N 0.679 120.948 120.400 -0.218 0.000 2.535 171 K HA 0.397 5.812 4.320 1.824 0.000 0.250 171 K C -1.031 175.488 176.600 -0.134 0.000 0.948 171 K CA -0.508 55.674 56.287 -0.174 0.000 0.796 171 K CB 0.921 33.301 32.500 -0.200 0.000 1.216 171 K HN 0.738 nan 8.250 nan 0.000 0.432 172 D N 3.378 123.719 120.400 -0.097 0.000 2.751 172 D HA -0.200 5.535 4.640 1.824 0.000 0.233 172 D C 0.637 176.891 176.300 -0.075 0.000 1.149 172 D CA 1.919 55.872 54.000 -0.078 0.000 0.682 172 D CB -1.173 39.579 40.800 -0.080 0.000 1.068 172 D HN 1.109 nan 8.370 nan 0.000 0.429 173 G N -1.293 107.464 108.800 -0.071 0.000 2.179 173 G HA2 -0.340 4.715 3.960 1.824 0.000 0.260 173 G HA3 -0.340 4.715 3.960 1.824 0.000 0.260 173 G C 0.214 175.076 174.900 -0.062 0.000 0.977 173 G CA 0.679 45.748 45.100 -0.053 0.000 0.641 173 G HN 0.356 nan 8.290 nan 0.000 0.533 174 K N 0.121 120.457 120.400 -0.106 0.000 2.259 174 K HA 0.624 6.039 4.320 1.824 0.000 0.252 174 K C 0.688 177.183 176.600 -0.175 0.000 0.936 174 K CA -0.995 55.208 56.287 -0.140 0.000 0.810 174 K CB 1.734 34.122 32.500 -0.187 0.000 1.143 174 K HN 0.203 nan 8.250 nan 0.000 0.427 175 L N 2.077 123.204 121.223 -0.160 0.000 2.490 175 L HA -0.035 5.399 4.340 1.824 0.000 0.274 175 L C 1.663 178.352 176.870 -0.301 0.000 1.201 175 L CA -0.230 54.507 54.840 -0.172 0.000 0.869 175 L CB 0.275 42.304 42.059 -0.049 0.000 1.123 175 L HN 0.359 nan 8.230 nan 0.000 0.484 176 V N 3.001 122.630 119.914 -0.475 0.000 2.488 176 V HA -0.130 5.085 4.120 1.824 0.000 0.246 176 V C 0.969 176.706 176.094 -0.595 0.000 1.046 176 V CA 1.332 63.216 62.300 -0.693 0.000 1.053 176 V CB -0.390 30.743 31.823 -1.151 0.000 0.679 176 V HN 0.478 nan 8.190 nan 0.000 0.458 177 F N -1.314 118.539 119.950 -0.162 0.000 2.725 177 F HA 0.449 6.066 4.527 1.817 0.000 0.215 177 F C 0.609 176.417 175.800 0.015 0.000 1.181 177 F CA -1.062 56.875 58.000 -0.106 0.000 0.982 177 F CB -0.566 38.311 39.000 -0.205 0.000 2.121 177 F HN -0.307 nan 8.300 nan 0.000 0.589 178 V N 1.714 121.749 119.914 0.203 0.000 2.872 178 V HA 0.201 5.415 4.120 1.824 0.000 0.307 178 V C -0.365 175.726 176.094 -0.005 0.000 1.072 178 V CA 0.075 62.372 62.300 -0.005 0.000 1.148 178 V CB 0.159 31.907 31.823 -0.125 0.000 0.954 178 V HN 0.744 nan 8.190 nan 0.000 0.490 179 H N 2.615 121.591 119.070 -0.157 0.000 3.017 179 H HA 0.476 6.123 4.556 1.818 0.000 0.346 179 H C -0.802 174.374 175.328 -0.254 0.000 1.286 179 H CA -0.664 55.254 56.048 -0.218 0.000 1.120 179 H CB 1.416 31.070 29.762 -0.180 0.000 1.860 179 H HN 0.565 nan 8.280 nan 0.000 0.542 180 S N -0.628 114.924 115.700 -0.247 0.000 2.610 180 S HA 0.475 6.039 4.470 1.824 0.000 0.273 180 S C 1.361 175.896 174.600 -0.108 0.000 1.274 180 S CA 0.083 58.135 58.200 -0.246 0.000 1.023 180 S CB 0.856 63.891 63.200 -0.274 0.000 0.962 180 S HN 0.787 nan 8.310 nan 0.000 0.523 181 A N 2.641 125.409 122.820 -0.087 0.000 2.024 181 A HA -0.032 5.382 4.320 1.824 0.000 0.220 181 A C 1.220 178.785 177.584 -0.032 0.000 1.164 181 A CA 1.246 53.266 52.037 -0.028 0.000 0.643 181 A CB -0.545 18.442 19.000 -0.021 0.000 0.806 181 A HN 0.760 nan 8.150 nan 0.000 0.451 182 Q N 0.288 120.054 119.800 -0.057 0.000 2.361 182 Q HA 0.472 5.907 4.340 1.824 0.000 0.250 182 Q C 0.987 176.912 176.000 -0.124 0.000 1.023 182 Q CA 0.399 56.166 55.803 -0.060 0.000 0.915 182 Q CB 0.658 29.378 28.738 -0.031 0.000 1.238 182 Q HN 0.243 nan 8.270 nan 0.000 0.451 183 G N 3.458 112.197 108.800 -0.102 0.000 2.535 183 G HA2 -0.247 4.808 3.960 1.824 0.000 0.218 183 G HA3 -0.247 4.808 3.960 1.824 0.000 0.218 183 G C 0.638 175.408 174.900 -0.217 0.000 1.122 183 G CA 0.676 45.689 45.100 -0.145 0.000 0.769 183 G HN 0.852 nan 8.290 nan 0.000 0.549 184 N N -1.122 117.476 118.700 -0.171 0.000 2.238 184 N HA 0.166 6.000 4.740 1.824 0.000 0.222 184 N C 0.174 175.573 175.510 -0.186 0.000 1.133 184 N CA -0.335 52.662 53.050 -0.089 0.000 0.854 184 N CB 0.441 38.958 38.487 0.051 0.000 1.041 184 N HN 0.278 nan 8.380 nan 0.000 0.510 185 E N 0.172 120.097 120.200 -0.458 0.000 2.166 185 E HA 0.200 5.645 4.350 1.824 0.000 0.275 185 E C -0.921 175.303 176.600 -0.626 0.000 0.941 185 E CA -0.756 55.477 56.400 -0.278 0.000 0.784 185 E CB 0.739 30.373 29.700 -0.110 0.000 1.115 185 E HN 0.244 nan 8.360 nan 0.000 0.399 186 F N 3.415 123.393 119.950 0.047 0.000 2.767 186 F HA 0.108 5.653 4.527 1.696 0.000 0.323 186 F C 1.485 177.206 175.800 -0.132 0.000 1.091 186 F CA -0.753 57.256 58.000 0.015 0.000 1.192 186 F CB 0.117 39.245 39.000 0.215 0.000 1.056 186 F HN 0.646 nan 8.300 nan 0.000 0.571 187 W N 1.172 122.278 121.300 -0.323 0.000 2.321 187 W HA -0.226 5.437 4.660 1.671 0.000 0.306 187 W C 1.860 178.247 176.519 -0.219 0.000 1.217 187 W CA 1.665 58.614 57.345 -0.659 0.000 1.257 187 W CB -1.563 27.217 29.460 -1.133 0.000 1.145 187 W HN 0.175 nan 8.180 nan 0.000 0.509 188 S N 1.448 116.348 115.700 -1.332 0.000 2.406 188 S HA 0.102 5.666 4.470 1.824 0.000 0.228 188 S C 2.214 176.507 174.600 -0.512 0.000 1.020 188 S CA 1.200 58.660 58.200 -1.235 0.000 0.965 188 S CB -0.853 61.408 63.200 -1.564 0.000 0.798 188 S HN 0.321 nan 8.310 nan 0.000 0.488 189 A N 2.144 124.784 122.820 -0.299 0.000 1.902 189 A HA 0.139 5.554 4.320 1.824 0.000 0.217 189 A C 2.285 179.925 177.584 0.094 0.000 1.181 189 A CA 1.398 53.427 52.037 -0.013 0.000 0.623 189 A CB -0.851 18.236 19.000 0.145 0.000 0.818 189 A HN 0.532 nan 8.150 nan 0.000 0.443 190 L N -1.128 120.168 121.223 0.121 0.000 2.109 190 L HA -0.118 5.317 4.340 1.824 0.000 0.207 190 L C 2.509 179.271 176.870 -0.180 0.000 1.086 190 L CA 0.938 55.926 54.840 0.247 0.000 0.760 190 L CB -0.448 41.938 42.059 0.545 0.000 0.910 190 L HN 0.475 nan 8.230 nan 0.000 0.437 191 L N 0.076 120.924 121.223 -0.624 0.000 2.056 191 L HA -0.206 5.229 4.340 1.824 0.000 0.207 191 L C 2.452 179.105 176.870 -0.362 0.000 1.078 191 L CA 1.791 56.025 54.840 -1.010 0.000 0.749 191 L CB -0.618 41.038 42.059 -0.672 0.000 0.901 191 L HN 0.280 nan 8.230 nan 0.000 0.433 192 E N -0.354 119.726 120.200 -0.200 0.000 2.118 192 E HA -0.319 5.126 4.350 1.824 0.000 0.195 192 E C 2.238 178.827 176.600 -0.019 0.000 0.992 192 E CA 1.499 57.855 56.400 -0.073 0.000 0.804 192 E CB -0.118 29.571 29.700 -0.018 0.000 0.741 192 E HN 0.561 nan 8.360 nan 0.000 0.458 193 K N 0.029 120.475 120.400 0.077 0.000 2.057 193 K HA -0.142 5.272 4.320 1.824 0.000 0.207 193 K C 2.052 178.645 176.600 -0.013 0.000 1.049 193 K CA 1.154 57.513 56.287 0.120 0.000 0.931 193 K CB -0.180 32.587 32.500 0.445 0.000 0.714 193 K HN 0.150 nan 8.250 nan 0.000 0.440 194 A N 0.169 123.002 122.820 0.021 0.000 1.933 194 A HA -0.196 5.219 4.320 1.824 0.000 0.218 194 A C 2.036 179.556 177.584 -0.106 0.000 1.175 194 A CA 1.343 53.395 52.037 0.025 0.000 0.628 194 A CB -0.811 18.283 19.000 0.157 0.000 0.814 194 A HN 0.562 nan 8.150 nan 0.000 0.444 195 Y N 0.308 120.491 120.300 -0.195 0.000 2.263 195 Y HA 0.010 5.652 4.550 1.820 0.000 0.292 195 Y C 2.672 178.405 175.900 -0.278 0.000 1.130 195 Y CA 0.930 58.908 58.100 -0.203 0.000 1.179 195 Y CB -0.359 38.012 38.460 -0.148 0.000 0.998 195 Y HN 0.321 nan 8.280 nan 0.000 0.532 196 A N 0.411 123.106 122.820 -0.208 0.000 1.908 196 A HA -0.261 5.154 4.320 1.824 0.000 0.218 196 A C 2.278 179.518 177.584 -0.574 0.000 1.181 196 A CA 2.040 53.864 52.037 -0.354 0.000 0.627 196 A CB -0.799 17.774 19.000 -0.713 0.000 0.818 196 A HN 0.510 nan 8.150 nan 0.000 0.445 197 K N 0.146 119.952 120.400 -0.991 0.000 2.032 197 K HA -0.158 5.256 4.320 1.824 0.000 0.209 197 K C 1.844 178.125 176.600 -0.532 0.000 1.048 197 K CA 2.179 57.633 56.287 -1.388 0.000 0.927 197 K CB -0.458 31.440 32.500 -1.005 0.000 0.712 197 K HN 0.463 nan 8.250 nan 0.000 0.441 198 V N -0.827 118.815 119.914 -0.453 0.000 2.759 198 V HA -0.096 5.118 4.120 1.824 0.000 0.256 198 V C 1.273 177.199 176.094 -0.278 0.000 1.080 198 V CA 1.698 63.747 62.300 -0.419 0.000 1.101 198 V CB -0.548 30.862 31.823 -0.689 0.000 0.698 198 V HN 0.302 nan 8.190 nan 0.000 0.477 199 N N 0.445 118.971 118.700 -0.291 0.000 2.280 199 N HA 0.248 6.082 4.740 1.824 0.000 0.192 199 N C 1.544 177.042 175.510 -0.020 0.000 1.109 199 N CA 1.042 54.005 53.050 -0.146 0.000 0.855 199 N CB 1.298 39.715 38.487 -0.116 0.000 0.974 199 N HN 0.740 nan 8.380 nan 0.000 0.482 200 G N 0.761 109.561 108.800 -0.000 0.000 2.313 200 G HA2 -0.256 4.799 3.960 1.824 0.000 0.215 200 G HA3 -0.256 4.799 3.960 1.824 0.000 0.215 200 G C 0.043 175.163 174.900 0.367 0.000 1.023 200 G CA 0.314 45.506 45.100 0.153 0.000 0.626 200 G HN 0.633 nan 8.290 nan 0.000 0.503 201 S N -1.807 114.095 115.700 0.337 0.000 2.595 201 S HA 0.586 6.151 4.470 1.824 0.000 0.270 201 S C 0.271 175.058 174.600 0.312 0.000 1.145 201 S CA 0.133 58.626 58.200 0.487 0.000 0.825 201 S CB 0.562 64.044 63.200 0.471 0.000 1.107 201 S HN 0.478 nan 8.310 nan 0.000 0.461 202 Y N 0.821 121.289 120.300 0.281 0.000 2.165 202 Y HA -0.064 5.575 4.550 1.816 0.000 0.286 202 Y C 2.683 178.577 175.900 -0.011 0.000 1.155 202 Y CA 2.108 60.206 58.100 -0.003 0.000 1.164 202 Y CB -0.126 38.127 38.460 -0.344 0.000 0.978 202 Y HN 0.934 nan 8.280 nan 0.000 0.513 203 E N 0.132 120.467 120.200 0.224 0.000 2.153 203 E HA -0.225 5.220 4.350 1.824 0.000 0.194 203 E C 2.235 178.999 176.600 0.273 0.000 0.988 203 E CA 0.819 57.294 56.400 0.125 0.000 0.811 203 E CB -0.187 29.441 29.700 -0.119 0.000 0.746 203 E HN 0.448 nan 8.360 nan 0.000 0.466 204 A N 0.660 123.709 122.820 0.383 0.000 2.070 204 A HA -0.120 5.295 4.320 1.824 0.000 0.220 204 A C 1.972 179.730 177.584 0.289 0.000 1.159 204 A CA 0.808 53.046 52.037 0.335 0.000 0.656 204 A CB -0.427 18.716 19.000 0.238 0.000 0.800 204 A HN 0.309 nan 8.150 nan 0.000 0.453 205 L N -0.209 121.191 121.223 0.294 0.000 2.554 205 L HA 0.041 5.476 4.340 1.824 0.000 0.226 205 L C 0.435 177.595 176.870 0.483 0.000 1.137 205 L CA -0.102 54.992 54.840 0.424 0.000 0.863 205 L CB -0.224 41.956 42.059 0.203 0.000 0.985 205 L HN 0.121 nan 8.230 nan 0.000 0.451 206 S N 0.936 116.821 115.700 0.309 0.000 2.448 206 S HA 0.490 6.054 4.470 1.824 0.000 0.279 206 S C 0.580 175.333 174.600 0.255 0.000 1.195 206 S CA 0.064 58.423 58.200 0.266 0.000 1.051 206 S CB 0.689 63.978 63.200 0.149 0.000 0.948 206 S HN 0.522 nan 8.310 nan 0.000 0.493 207 G N 2.278 111.263 108.800 0.308 0.000 3.402 207 G HA2 0.342 5.397 3.960 1.824 0.000 0.686 207 G HA3 0.342 5.397 3.960 1.824 0.000 0.686 207 G C -0.185 174.561 174.900 -0.257 0.000 0.983 207 G CA -0.514 44.635 45.100 0.082 0.000 0.821 207 G HN 1.132 nan 8.290 nan 0.000 0.500 208 G N -0.487 107.881 108.800 -0.721 0.000 2.489 208 G HA2 0.703 5.757 3.960 1.824 0.000 0.305 208 G HA3 0.703 5.757 3.960 1.824 0.000 0.305 208 G C -0.803 173.431 174.900 -1.111 0.000 1.311 208 G CA 0.299 44.432 45.100 -1.613 0.000 0.813 208 G HN 1.654 nan 8.290 nan 0.000 0.480 209 C N 0.550 119.208 119.300 -1.070 0.000 2.340 209 C HA 0.564 6.119 4.460 1.824 0.000 0.323 209 C C 1.832 176.692 174.990 -0.218 0.000 1.260 209 C CA -0.110 58.632 59.018 -0.460 0.000 1.464 209 C CB 0.343 27.855 27.740 -0.380 0.000 2.156 209 C HN 0.851 nan 8.230 nan 0.000 0.476 210 T N 1.293 115.766 114.554 -0.134 0.000 2.699 210 T HA -0.173 5.271 4.350 1.824 0.000 0.268 210 T C 2.016 176.370 174.700 -0.577 0.000 1.036 210 T CA 2.200 64.124 62.100 -0.292 0.000 1.147 210 T CB -0.093 68.520 68.868 -0.425 0.000 0.862 210 T HN 0.746 nan 8.240 nan 0.000 0.446 211 S N 0.606 116.079 115.700 -0.378 0.000 2.400 211 S HA -0.151 5.414 4.470 1.824 0.000 0.232 211 S C 2.056 176.643 174.600 -0.022 0.000 1.025 211 S CA 1.237 59.356 58.200 -0.136 0.000 0.993 211 S CB -0.291 62.919 63.200 0.016 0.000 0.808 211 S HN 0.631 nan 8.310 nan 0.000 0.478 212 E N 1.051 121.209 120.200 -0.069 0.000 2.051 212 E HA -0.164 5.281 4.350 1.824 0.000 0.192 212 E C 2.166 178.801 176.600 0.058 0.000 0.991 212 E CA 1.093 57.484 56.400 -0.014 0.000 0.799 212 E CB -0.259 29.382 29.700 -0.098 0.000 0.748 212 E HN 0.490 nan 8.360 nan 0.000 0.449 213 A N 0.500 123.375 122.820 0.092 0.000 1.902 213 A HA -0.159 5.255 4.320 1.824 0.000 0.217 213 A C 1.925 179.438 177.584 -0.118 0.000 1.181 213 A CA 1.199 53.157 52.037 -0.132 0.000 0.623 213 A CB -0.794 18.089 19.000 -0.195 0.000 0.818 213 A HN 0.334 nan 8.150 nan 0.000 0.443 214 F N 0.421 120.380 119.950 0.015 0.000 2.095 214 F HA -0.163 5.456 4.527 1.821 0.000 0.298 214 F C 2.397 178.235 175.800 0.064 0.000 1.104 214 F CA 1.465 59.525 58.000 0.100 0.000 1.232 214 F CB -1.211 37.848 39.000 0.098 0.000 0.987 214 F HN 0.380 nan 8.300 nan 0.000 0.475 215 E N -0.193 120.151 120.200 0.239 0.000 2.077 215 E HA -0.205 5.239 4.350 1.824 0.000 0.193 215 E C 1.706 178.387 176.600 0.134 0.000 0.989 215 E CA 1.429 57.916 56.400 0.145 0.000 0.800 215 E CB -0.210 29.569 29.700 0.132 0.000 0.746 215 E HN 0.287 nan 8.360 nan 0.000 0.452 216 D N -0.319 120.099 120.400 0.031 0.000 2.310 216 D HA -0.112 5.622 4.640 1.824 0.000 0.212 216 D C 0.972 177.280 176.300 0.012 0.000 0.965 216 D CA 0.801 54.772 54.000 -0.048 0.000 0.879 216 D CB -0.002 40.719 40.800 -0.132 0.000 0.921 216 D HN 0.163 nan 8.370 nan 0.000 0.510 217 F N -0.316 119.786 119.950 0.255 0.000 2.749 217 F HA 0.145 5.771 4.527 1.832 0.000 0.300 217 F C 2.003 178.024 175.800 0.368 0.000 1.103 217 F CA 0.400 58.577 58.000 0.295 0.000 1.342 217 F CB -0.035 39.101 39.000 0.227 0.000 1.098 217 F HN -0.027 nan 8.300 nan 0.000 0.586 218 T N -6.081 108.695 114.554 0.370 0.000 3.100 218 T HA 0.325 5.769 4.350 1.824 0.000 0.255 218 T C 1.698 176.374 174.700 -0.040 0.000 0.893 218 T CA 0.531 62.808 62.100 0.296 0.000 0.882 218 T CB 0.071 69.027 68.868 0.147 0.000 1.266 218 T HN 0.199 nan 8.240 nan 0.000 0.528 219 G N 1.509 109.994 108.800 -0.525 0.000 2.187 219 G HA2 -0.037 5.017 3.960 1.824 0.000 0.261 219 G HA3 -0.037 5.017 3.960 1.824 0.000 0.261 219 G C 0.588 175.150 174.900 -0.563 0.000 1.000 219 G CA 0.346 44.651 45.100 -1.324 0.000 0.718 219 G HN 1.099 nan 8.290 nan 0.000 0.519 220 G N -1.676 106.988 108.800 -0.227 0.000 2.525 220 G HA2 0.607 5.661 3.960 1.824 0.000 0.287 220 G HA3 0.607 5.661 3.960 1.824 0.000 0.287 220 G C -0.079 174.790 174.900 -0.051 0.000 1.350 220 G CA -0.005 45.031 45.100 -0.107 0.000 1.039 220 G HN 0.883 nan 8.290 nan 0.000 0.513 221 V N 0.728 120.631 119.914 -0.017 0.000 2.370 221 V HA 0.446 5.660 4.120 1.824 0.000 0.279 221 V C 0.500 176.626 176.094 0.053 0.000 1.029 221 V CA -0.531 61.778 62.300 0.015 0.000 0.870 221 V CB 0.861 32.688 31.823 0.006 0.000 0.984 221 V HN 0.958 nan 8.190 nan 0.000 0.451 222 T N 2.151 116.757 114.554 0.087 0.000 2.867 222 T HA 0.779 6.224 4.350 1.824 0.000 0.282 222 T C -0.549 174.225 174.700 0.124 0.000 1.000 222 T CA -0.768 61.417 62.100 0.142 0.000 1.042 222 T CB 1.796 70.780 68.868 0.193 0.000 0.973 222 T HN 0.852 nan 8.240 nan 0.000 0.465 223 E N 2.301 122.585 120.200 0.140 0.000 2.416 223 E HA 0.612 6.057 4.350 1.824 0.000 0.273 223 E C -1.225 175.469 176.600 0.155 0.000 0.935 223 E CA -1.267 55.169 56.400 0.061 0.000 0.784 223 E CB 2.068 31.713 29.700 -0.092 0.000 1.301 223 E HN 0.872 nan 8.360 nan 0.000 0.454 224 W N 0.865 122.059 121.300 -0.177 0.000 3.031 224 W HA 0.598 6.353 4.660 1.824 0.000 0.337 224 W C -2.249 174.099 176.519 -0.284 0.000 1.187 224 W CA -1.182 56.119 57.345 -0.073 0.000 1.166 224 W CB 0.464 29.929 29.460 0.008 0.000 1.437 224 W HN 0.561 nan 8.180 nan 0.000 0.551 225 Y N 1.455 121.787 120.300 0.052 0.000 2.391 225 Y HA 0.188 5.832 4.550 1.824 0.000 0.341 225 Y C 0.031 175.913 175.900 -0.030 0.000 0.965 225 Y CA -0.707 57.291 58.100 -0.170 0.000 1.067 225 Y CB 1.658 40.120 38.460 0.003 0.000 1.199 225 Y HN 0.286 nan 8.280 nan 0.000 0.450 226 D N 3.425 123.756 120.400 -0.116 0.000 2.336 226 D HA 0.138 5.872 4.640 1.824 0.000 0.249 226 D C 0.499 176.862 176.300 0.106 0.000 1.213 226 D CA 0.243 54.310 54.000 0.112 0.000 0.870 226 D CB 1.048 41.851 40.800 0.005 0.000 1.076 226 D HN 0.675 nan 8.370 nan 0.000 0.483 227 L N 2.922 124.210 121.223 0.108 0.000 2.376 227 L HA -0.105 5.330 4.340 1.824 0.000 0.219 227 L C 1.711 178.571 176.870 -0.016 0.000 1.133 227 L CA 0.602 55.451 54.840 0.015 0.000 0.816 227 L CB -0.038 41.954 42.059 -0.112 0.000 0.933 227 L HN 0.351 nan 8.230 nan 0.000 0.449 228 Q N 0.210 120.016 119.800 0.010 0.000 2.451 228 Q HA -0.020 5.414 4.340 1.824 0.000 0.206 228 Q C 0.429 176.436 176.000 0.013 0.000 0.947 228 Q CA 0.812 56.616 55.803 0.002 0.000 0.937 228 Q CB 0.250 28.994 28.738 0.010 0.000 1.025 228 Q HN 0.299 nan 8.270 nan 0.000 0.511 229 K N -0.374 120.040 120.400 0.022 0.000 3.123 229 K HA 0.442 5.857 4.320 1.824 0.000 0.209 229 K C -0.880 175.742 176.600 0.037 0.000 1.132 229 K CA -0.318 55.980 56.287 0.019 0.000 0.992 229 K CB 1.174 33.677 32.500 0.004 0.000 0.773 229 K HN -0.017 nan 8.250 nan 0.000 0.458 230 A N 2.822 125.672 122.820 0.051 0.000 2.511 230 A HA 0.233 5.648 4.320 1.824 0.000 0.242 230 A C -1.812 175.828 177.584 0.093 0.000 1.069 230 A CA -0.878 51.213 52.037 0.090 0.000 0.763 230 A CB -0.398 18.657 19.000 0.092 0.000 1.001 230 A HN 0.163 nan 8.150 nan 0.000 0.498 231 P HA 0.068 nan 4.420 nan 0.000 0.269 231 P C 0.908 178.261 177.300 0.089 0.000 1.215 231 P CA 0.215 63.368 63.100 0.088 0.000 0.780 231 P CB 0.720 32.480 31.700 0.099 0.000 0.898 232 S N 0.222 115.964 115.700 0.071 0.000 2.442 232 S HA -0.166 5.398 4.470 1.824 0.000 0.236 232 S C 0.936 175.579 174.600 0.071 0.000 1.007 232 S CA 1.165 59.410 58.200 0.074 0.000 0.965 232 S CB -0.780 62.450 63.200 0.051 0.000 0.773 232 S HN 0.626 nan 8.310 nan 0.000 0.504 233 D N 0.548 120.976 120.400 0.047 0.000 2.427 233 D HA 0.150 5.885 4.640 1.824 0.000 0.224 233 D C 1.322 177.612 176.300 -0.017 0.000 1.157 233 D CA -0.397 53.613 54.000 0.017 0.000 0.828 233 D CB -0.123 40.678 40.800 0.002 0.000 0.974 233 D HN 0.345 nan 8.370 nan 0.000 0.498 234 L N -0.028 121.209 121.223 0.023 0.000 2.079 234 L HA -0.129 5.305 4.340 1.824 0.000 0.210 234 L C 2.026 178.794 176.870 -0.170 0.000 1.081 234 L CA 1.549 56.365 54.840 -0.040 0.000 0.752 234 L CB -0.864 41.273 42.059 0.130 0.000 0.896 234 L HN 0.146 nan 8.230 nan 0.000 0.433 235 Y N -0.626 119.396 120.300 -0.463 0.000 2.224 235 Y HA -0.274 5.371 4.550 1.825 0.000 0.289 235 Y C 2.517 178.167 175.900 -0.416 0.000 1.146 235 Y CA 1.725 59.351 58.100 -0.791 0.000 1.182 235 Y CB 0.094 37.937 38.460 -1.028 0.000 0.983 235 Y HN 0.300 nan 8.280 nan 0.000 0.524 236 Q N 0.174 119.837 119.800 -0.228 0.000 2.167 236 Q HA -0.149 5.285 4.340 1.824 0.000 0.202 236 Q C 2.386 178.248 176.000 -0.229 0.000 0.970 236 Q CA 1.614 57.289 55.803 -0.213 0.000 0.855 236 Q CB -0.317 28.363 28.738 -0.097 0.000 0.911 236 Q HN 0.622 nan 8.270 nan 0.000 0.438 237 I N 0.382 120.828 120.570 -0.208 0.000 2.163 237 I HA -0.296 4.969 4.170 1.824 0.000 0.243 237 I C 2.220 178.197 176.117 -0.233 0.000 1.085 237 I CA 1.087 62.276 61.300 -0.186 0.000 1.347 237 I CB -0.260 37.622 38.000 -0.197 0.000 1.044 237 I HN 0.122 nan 8.210 nan 0.000 0.408 238 I N 0.224 120.597 120.570 -0.329 0.000 2.202 238 I HA -0.297 4.967 4.170 1.824 0.000 0.242 238 I C 2.456 178.351 176.117 -0.369 0.000 1.091 238 I CA 1.363 62.454 61.300 -0.348 0.000 1.368 238 I CB -0.275 37.463 38.000 -0.437 0.000 1.058 238 I HN 0.184 nan 8.210 nan 0.000 0.410 239 L N 0.629 121.564 121.223 -0.480 0.000 2.013 239 L HA -0.290 5.145 4.340 1.824 0.000 0.212 239 L C 2.657 179.386 176.870 -0.235 0.000 1.073 239 L CA 1.715 56.323 54.840 -0.387 0.000 0.753 239 L CB -0.615 41.207 42.059 -0.394 0.000 0.890 239 L HN 0.240 nan 8.230 nan 0.000 0.432 240 K N 0.039 120.320 120.400 -0.197 0.000 2.026 240 K HA -0.189 5.225 4.320 1.824 0.000 0.208 240 K C 2.132 178.660 176.600 -0.120 0.000 1.048 240 K CA 1.368 57.576 56.287 -0.132 0.000 0.929 240 K CB -0.109 32.327 32.500 -0.106 0.000 0.713 240 K HN 0.272 nan 8.250 nan 0.000 0.439 241 A N 1.244 123.985 122.820 -0.131 0.000 1.877 241 A HA -0.136 5.279 4.320 1.824 0.000 0.216 241 A C 2.139 179.647 177.584 -0.127 0.000 1.186 241 A CA 1.404 53.372 52.037 -0.113 0.000 0.620 241 A CB -0.696 18.242 19.000 -0.104 0.000 0.822 241 A HN 0.330 nan 8.150 nan 0.000 0.443 242 L N -0.785 120.345 121.223 -0.154 0.000 2.042 242 L HA -0.232 5.203 4.340 1.824 0.000 0.210 242 L C 2.693 179.492 176.870 -0.118 0.000 1.076 242 L CA 1.899 56.651 54.840 -0.148 0.000 0.749 242 L CB -0.481 41.474 42.059 -0.173 0.000 0.893 242 L HN 0.605 nan 8.230 nan 0.000 0.432 243 E N 1.248 121.380 120.200 -0.114 0.000 2.085 243 E HA -0.258 5.187 4.350 1.824 0.000 0.194 243 E C 2.084 178.639 176.600 -0.075 0.000 0.994 243 E CA 1.571 57.919 56.400 -0.087 0.000 0.801 243 E CB -0.065 29.585 29.700 -0.084 0.000 0.743 243 E HN 0.495 nan 8.360 nan 0.000 0.453 244 R N -1.067 119.386 120.500 -0.078 0.000 2.299 244 R HA 0.222 5.657 4.340 1.824 0.000 0.197 244 R C 1.368 177.626 176.300 -0.071 0.000 0.971 244 R CA 0.732 56.792 56.100 -0.067 0.000 1.030 244 R CB -0.173 30.091 30.300 -0.061 0.000 0.932 244 R HN 0.192 nan 8.270 nan 0.000 0.477 245 G N 0.579 109.327 108.800 -0.085 0.000 2.132 245 G HA2 -0.291 4.764 3.960 1.824 0.000 0.234 245 G HA3 -0.291 4.764 3.960 1.824 0.000 0.234 245 G C -0.083 174.750 174.900 -0.113 0.000 0.989 245 G CA 0.161 45.205 45.100 -0.092 0.000 0.676 245 G HN 0.363 nan 8.290 nan 0.000 0.522 246 S N -0.403 115.224 115.700 -0.122 0.000 2.580 246 S HA 0.506 6.071 4.470 1.824 0.000 0.266 246 S C 0.758 175.217 174.600 -0.235 0.000 1.354 246 S CA 0.012 58.118 58.200 -0.157 0.000 1.008 246 S CB 0.790 63.914 63.200 -0.126 0.000 0.898 246 S HN 0.458 nan 8.310 nan 0.000 0.555 247 L N 2.070 123.055 121.223 -0.397 0.000 2.295 247 L HA 0.543 5.978 4.340 1.824 0.000 0.285 247 L C -1.074 175.396 176.870 -0.665 0.000 1.035 247 L CA -0.659 53.785 54.840 -0.660 0.000 0.806 247 L CB 0.775 42.116 42.059 -1.196 0.000 1.214 247 L HN 0.365 nan 8.230 nan 0.000 0.426 248 L N 2.337 123.390 121.223 -0.283 0.000 2.381 248 L HA 0.880 6.314 4.340 1.824 0.000 0.268 248 L C 0.162 177.207 176.870 0.292 0.000 0.997 248 L CA -0.070 54.788 54.840 0.029 0.000 0.818 248 L CB 2.154 44.190 42.059 -0.039 0.000 1.310 248 L HN 0.627 nan 8.230 nan 0.000 0.416 249 G N 0.268 109.316 108.800 0.414 0.000 2.660 249 G HA2 0.730 5.784 3.960 1.824 0.000 0.294 249 G HA3 0.730 5.784 3.960 1.824 0.000 0.294 249 G C -1.373 173.655 174.900 0.214 0.000 1.369 249 G CA -0.541 44.737 45.100 0.298 0.000 0.912 249 G HN 0.902 nan 8.290 nan 0.000 0.479 250 C N -0.526 118.874 119.300 0.166 0.000 3.241 250 C HA 1.001 6.556 4.460 1.824 0.000 0.312 250 C C -0.072 175.111 174.990 0.323 0.000 1.350 250 C CA -0.524 58.608 59.018 0.190 0.000 1.415 250 C CB 1.159 28.921 27.740 0.037 0.000 1.770 250 C HN 1.635 nan 8.230 nan 0.000 0.466 251 S N -0.070 115.887 115.700 0.428 0.000 2.615 251 S HA 0.797 6.362 4.470 1.824 0.000 0.269 251 S C -1.480 173.295 174.600 0.292 0.000 1.161 251 S CA -0.724 57.731 58.200 0.424 0.000 0.817 251 S CB 0.836 64.164 63.200 0.213 0.000 1.131 251 S HN 0.926 nan 8.310 nan 0.000 0.467 252 I N 2.032 122.647 120.570 0.076 0.000 2.389 252 I HA 0.389 5.653 4.170 1.824 0.000 0.288 252 I C -0.233 175.866 176.117 -0.031 0.000 0.999 252 I CA -0.656 60.580 61.300 -0.107 0.000 1.129 252 I CB 1.601 39.416 38.000 -0.308 0.000 1.288 252 I HN 0.724 nan 8.210 nan 0.000 0.444 253 N N 6.444 125.128 118.700 -0.027 0.000 2.492 253 N HA 0.215 6.049 4.740 1.824 0.000 0.260 253 N C -0.596 174.899 175.510 -0.025 0.000 1.215 253 N CA 0.136 53.175 53.050 -0.019 0.000 0.923 253 N CB 0.742 39.219 38.487 -0.017 0.000 1.092 253 N HN 0.464 nan 8.380 nan 0.000 0.448 254 I N 2.710 123.271 120.570 -0.015 0.000 2.308 254 I HA 0.032 5.297 4.170 1.824 0.000 0.293 254 I C 0.968 177.076 176.117 -0.016 0.000 1.078 254 I CA -0.113 61.177 61.300 -0.016 0.000 1.292 254 I CB 0.650 38.645 38.000 -0.007 0.000 1.423 254 I HN 0.575 nan 8.210 nan 0.000 0.493 255 S N 3.144 118.834 115.700 -0.016 0.000 2.470 255 S HA -0.087 5.478 4.470 1.824 0.000 0.225 255 S C 1.424 176.020 174.600 -0.008 0.000 1.006 255 S CA 0.571 58.765 58.200 -0.011 0.000 0.934 255 S CB 0.019 63.214 63.200 -0.008 0.000 0.778 255 S HN 0.682 nan 8.310 nan 0.000 0.517 256 D N 0.202 120.597 120.400 -0.009 0.000 2.584 256 D HA 0.140 5.875 4.640 1.824 0.000 0.254 256 D C 1.306 177.603 176.300 -0.006 0.000 1.085 256 D CA 1.362 55.359 54.000 -0.005 0.000 0.971 256 D CB 0.419 41.216 40.800 -0.005 0.000 1.103 256 D HN 0.415 nan 8.370 nan 0.000 0.453 257 I N -2.562 118.004 120.570 -0.007 0.000 3.247 257 I HA 0.206 5.471 4.170 1.824 0.000 0.268 257 I C -0.027 176.087 176.117 -0.005 0.000 1.020 257 I CA -0.392 60.905 61.300 -0.005 0.000 1.580 257 I CB 0.463 38.461 38.000 -0.003 0.000 1.974 257 I HN -0.098 nan 8.210 nan 0.000 0.351 258 R N 0.470 120.965 120.500 -0.008 0.000 2.499 258 R HA 0.443 5.878 4.340 1.824 0.000 0.252 258 R C -0.680 175.605 176.300 -0.025 0.000 1.309 258 R CA -0.166 55.926 56.100 -0.014 0.000 1.425 258 R CB -0.308 29.989 30.300 -0.005 0.000 1.392 258 R HN 0.232 nan 8.270 nan 0.000 0.766 259 D N 0.796 121.181 120.400 -0.025 0.000 2.075 259 D HA -0.022 5.713 4.640 1.824 0.000 0.196 259 D C 0.959 177.232 176.300 -0.046 0.000 0.985 259 D CA 0.941 54.926 54.000 -0.024 0.000 0.834 259 D CB 0.332 41.125 40.800 -0.012 0.000 0.987 259 D HN 0.200 nan 8.370 nan 0.000 0.452 260 L N 1.703 122.885 121.223 -0.069 0.000 2.949 260 L HA 0.062 5.496 4.340 1.824 0.000 0.263 260 L C 0.512 177.256 176.870 -0.210 0.000 1.190 260 L CA 0.914 55.664 54.840 -0.150 0.000 1.022 260 L CB -2.116 39.846 42.059 -0.162 0.000 1.313 260 L HN 0.351 nan 8.230 nan 0.000 0.413 261 E N -0.908 119.217 120.200 -0.125 0.000 9.214 261 E HA -0.283 5.162 4.350 1.824 0.000 0.465 261 E C 0.718 177.275 176.600 -0.071 0.000 1.407 261 E CA 0.597 56.939 56.400 -0.095 0.000 2.446 261 E CB -0.013 29.617 29.700 -0.117 0.000 1.031 261 E HN 0.266 nan 8.360 nan 0.000 0.329 262 A N 1.777 124.578 122.820 -0.032 0.000 1.969 262 A HA 0.039 5.454 4.320 1.824 0.000 0.218 262 A C 1.405 178.982 177.584 -0.012 0.000 1.169 262 A CA 1.318 53.354 52.037 -0.003 0.000 0.635 262 A CB -0.039 18.984 19.000 0.040 0.000 0.810 262 A HN 0.321 nan 8.150 nan 0.000 0.445 263 I N 1.332 121.885 120.570 -0.029 0.000 2.336 263 I HA 0.197 5.461 4.170 1.824 0.000 0.292 263 I C 0.877 176.921 176.117 -0.121 0.000 0.991 263 I CA -0.523 60.759 61.300 -0.029 0.000 1.227 263 I CB 1.705 39.720 38.000 0.024 0.000 1.366 263 I HN 0.289 nan 8.210 nan 0.000 0.466 264 T N 1.832 116.325 114.554 -0.102 0.000 2.726 264 T HA 0.165 5.609 4.350 1.824 0.000 0.294 264 T C 0.960 175.568 174.700 -0.153 0.000 1.013 264 T CA -0.025 61.975 62.100 -0.165 0.000 0.996 264 T CB 0.544 69.386 68.868 -0.044 0.000 1.016 264 T HN 0.322 nan 8.240 nan 0.000 0.529 265 F N 0.348 120.304 119.950 0.010 0.000 2.333 265 F HA 0.155 5.777 4.527 1.825 0.000 0.300 265 F C 2.271 178.051 175.800 -0.033 0.000 1.083 265 F CA 0.811 58.806 58.000 -0.009 0.000 1.395 265 F CB -0.244 38.748 39.000 -0.014 0.000 1.056 265 F HN 0.360 nan 8.300 nan 0.000 0.529 266 K N -0.041 120.438 120.400 0.133 0.000 2.437 266 K HA 0.110 5.524 4.320 1.824 0.000 0.205 266 K C 0.063 176.670 176.600 0.011 0.000 1.026 266 K CA -0.062 56.219 56.287 -0.010 0.000 1.153 266 K CB -0.373 32.085 32.500 -0.070 0.000 0.863 266 K HN 0.082 nan 8.250 nan 0.000 0.502 267 N N 0.452 119.180 118.700 0.046 0.000 2.829 267 N HA -0.159 5.676 4.740 1.824 0.000 0.250 267 N C -0.919 174.653 175.510 0.104 0.000 1.090 267 N CA 0.359 53.440 53.050 0.052 0.000 0.781 267 N CB -1.479 37.017 38.487 0.014 0.000 1.124 267 N HN 0.202 nan 8.380 nan 0.000 0.559 268 L N -0.135 121.163 121.223 0.124 0.000 2.379 268 L HA 0.545 5.980 4.340 1.824 0.000 0.269 268 L C 0.513 177.444 176.870 0.101 0.000 1.084 268 L CA -1.016 53.906 54.840 0.136 0.000 0.802 268 L CB 1.272 43.326 42.059 -0.008 0.000 1.175 268 L HN -0.172 nan 8.230 nan 0.000 0.448 269 V N 2.270 122.302 119.914 0.196 0.000 2.370 269 V HA 0.395 5.610 4.120 1.824 0.000 0.283 269 V C 0.218 176.390 176.094 0.130 0.000 1.023 269 V CA -0.763 61.580 62.300 0.071 0.000 0.857 269 V CB 1.149 32.820 31.823 -0.253 0.000 0.985 269 V HN 0.686 nan 8.190 nan 0.000 0.443 270 R N 2.609 123.137 120.500 0.047 0.000 2.560 270 R HA 0.534 5.968 4.340 1.824 0.000 0.270 270 R C 1.220 177.578 176.300 0.097 0.000 1.074 270 R CA 0.162 56.286 56.100 0.040 0.000 1.140 270 R CB 0.598 30.889 30.300 -0.015 0.000 1.073 270 R HN 1.089 nan 8.270 nan 0.000 0.527 271 G N 1.189 110.045 108.800 0.092 0.000 2.283 271 G HA2 -0.292 4.763 3.960 1.824 0.000 0.280 271 G HA3 -0.292 4.763 3.960 1.824 0.000 0.280 271 G C -0.532 174.477 174.900 0.181 0.000 1.029 271 G CA 0.886 46.047 45.100 0.101 0.000 0.840 271 G HN 0.748 nan 8.290 nan 0.000 0.505 272 H N -0.408 118.709 119.070 0.079 0.000 2.759 272 H HA 0.682 6.332 4.556 1.824 0.000 0.354 272 H C 0.087 175.465 175.328 0.083 0.000 1.074 272 H CA 0.162 56.230 56.048 0.033 0.000 1.226 272 H CB 1.281 30.985 29.762 -0.097 0.000 1.648 272 H HN 0.602 nan 8.280 nan 0.000 0.529 273 A N 4.736 127.323 122.820 -0.389 0.000 2.409 273 A HA 0.396 5.811 4.320 1.824 0.000 0.267 273 A C -1.182 176.149 177.584 -0.422 0.000 1.127 273 A CA -0.047 51.848 52.037 -0.236 0.000 0.795 273 A CB -0.420 18.492 19.000 -0.147 0.000 1.061 273 A HN 0.614 nan 8.150 nan 0.000 0.502 274 Y N 0.978 121.189 120.300 -0.150 0.000 2.487 274 Y HA 0.436 6.082 4.550 1.826 0.000 0.337 274 Y C 0.808 176.649 175.900 -0.099 0.000 1.076 274 Y CA -0.328 57.696 58.100 -0.127 0.000 1.115 274 Y CB 2.019 40.463 38.460 -0.028 0.000 1.235 274 Y HN 0.620 nan 8.280 nan 0.000 0.468 275 S N 1.343 117.064 115.700 0.035 0.000 2.537 275 S HA 0.421 5.986 4.470 1.824 0.000 0.275 275 S C -0.615 173.941 174.600 -0.073 0.000 1.272 275 S CA -0.799 57.409 58.200 0.014 0.000 1.050 275 S CB 0.879 64.064 63.200 -0.026 0.000 0.961 275 S HN 0.344 nan 8.310 nan 0.000 0.496 276 V N 3.479 123.343 119.914 -0.083 0.000 2.406 276 V HA 0.300 5.515 4.120 1.824 0.000 0.272 276 V C 1.254 177.221 176.094 -0.213 0.000 1.043 276 V CA -0.175 61.997 62.300 -0.215 0.000 0.915 276 V CB 0.851 32.547 31.823 -0.212 0.000 0.988 276 V HN 1.149 nan 8.190 nan 0.000 0.466 277 T N -0.748 113.632 114.554 -0.290 0.000 3.003 277 T HA 0.292 5.736 4.350 1.824 0.000 0.261 277 T C 0.110 174.647 174.700 -0.273 0.000 1.003 277 T CA -0.047 61.900 62.100 -0.256 0.000 0.917 277 T CB 0.424 69.138 68.868 -0.256 0.000 1.084 277 T HN 0.559 nan 8.240 nan 0.000 0.522 278 D N -0.254 119.946 120.400 -0.333 0.000 2.755 278 D HA 0.630 6.365 4.640 1.824 0.000 0.277 278 D C -2.003 174.180 176.300 -0.195 0.000 1.261 278 D CA -0.290 53.566 54.000 -0.240 0.000 0.759 278 D CB 1.769 42.436 40.800 -0.222 0.000 1.279 278 D HN 0.346 nan 8.370 nan 0.000 0.420 279 A N 1.614 124.409 122.820 -0.041 0.000 2.456 279 A HA 0.681 6.095 4.320 1.824 0.000 0.288 279 A C -1.199 176.469 177.584 0.140 0.000 1.042 279 A CA -0.697 51.359 52.037 0.031 0.000 0.738 279 A CB 1.396 20.199 19.000 -0.329 0.000 1.266 279 A HN 0.222 nan 8.150 nan 0.000 0.407 280 K N 1.392 121.971 120.400 0.298 0.000 2.508 280 K HA 0.514 5.929 4.320 1.824 0.000 0.260 280 K C -1.064 175.551 176.600 0.024 0.000 0.949 280 K CA -0.461 55.907 56.287 0.134 0.000 0.834 280 K CB 2.301 34.856 32.500 0.091 0.000 1.365 280 K HN 0.870 nan 8.250 nan 0.000 0.437 281 Q N 0.846 120.631 119.800 -0.026 0.000 2.274 281 Q HA 0.595 6.030 4.340 1.824 0.000 0.260 281 Q C -0.147 175.765 176.000 -0.147 0.000 0.974 281 Q CA -1.053 54.690 55.803 -0.099 0.000 0.876 281 Q CB 2.233 30.950 28.738 -0.035 0.000 1.297 281 Q HN 0.454 nan 8.270 nan 0.000 0.446 282 V N -1.638 118.145 119.914 -0.217 0.000 3.074 282 V HA 0.686 5.901 4.120 1.824 0.000 0.314 282 V C -0.455 175.612 176.094 -0.044 0.000 1.117 282 V CA -0.849 61.361 62.300 -0.149 0.000 1.014 282 V CB 2.139 33.804 31.823 -0.263 0.000 1.057 282 V HN 0.727 nan 8.190 nan 0.000 0.438 283 T N 2.572 117.154 114.554 0.048 0.000 2.853 283 T HA 0.406 5.850 4.350 1.824 0.000 0.317 283 T C -0.969 173.840 174.700 0.181 0.000 1.059 283 T CA 0.235 62.389 62.100 0.090 0.000 0.954 283 T CB -0.147 68.762 68.868 0.067 0.000 0.994 283 T HN 0.745 nan 8.240 nan 0.000 0.479 284 Y N 3.016 123.356 120.300 0.066 0.000 2.369 284 Y HA 0.274 5.918 4.550 1.825 0.000 0.337 284 Y C 0.738 176.681 175.900 0.071 0.000 0.961 284 Y CA -0.676 57.497 58.100 0.122 0.000 1.186 284 Y CB 0.520 39.115 38.460 0.224 0.000 1.139 284 Y HN 0.719 nan 8.280 nan 0.000 0.494 285 Q N 4.682 124.293 119.800 -0.315 0.000 2.423 285 Q HA -0.264 5.171 4.340 1.824 0.000 0.332 285 Q C 1.072 177.013 176.000 -0.098 0.000 1.355 285 Q CA 1.120 56.768 55.803 -0.257 0.000 0.947 285 Q CB -1.388 27.107 28.738 -0.404 0.000 1.189 285 Q HN 1.266 nan 8.270 nan 0.000 0.418 286 G N -0.658 108.123 108.800 -0.032 0.000 2.168 286 G HA2 -0.348 4.706 3.960 1.824 0.000 0.263 286 G HA3 -0.348 4.706 3.960 1.824 0.000 0.263 286 G C -0.074 174.837 174.900 0.018 0.000 0.977 286 G CA 0.710 45.809 45.100 -0.003 0.000 0.659 286 G HN 0.442 nan 8.290 nan 0.000 0.533 287 Q N -0.858 118.970 119.800 0.046 0.000 2.375 287 Q HA 0.497 5.932 4.340 1.824 0.000 0.271 287 Q C 0.212 176.258 176.000 0.076 0.000 1.074 287 Q CA -0.998 54.840 55.803 0.059 0.000 0.808 287 Q CB 1.804 30.582 28.738 0.067 0.000 1.327 287 Q HN 0.277 nan 8.270 nan 0.000 0.441 288 R N 1.467 121.987 120.500 0.033 0.000 2.537 288 R HA 0.273 5.708 4.340 1.824 0.000 0.280 288 R C -1.226 175.060 176.300 -0.023 0.000 1.058 288 R CA 0.208 56.307 56.100 -0.002 0.000 1.057 288 R CB 0.464 30.749 30.300 -0.025 0.000 0.973 288 R HN 0.390 nan 8.270 nan 0.000 0.438 289 V N 4.675 124.534 119.914 -0.092 0.000 2.577 289 V HA 0.209 5.424 4.120 1.824 0.000 0.303 289 V C -0.440 175.462 176.094 -0.320 0.000 1.042 289 V CA -0.880 61.309 62.300 -0.184 0.000 0.872 289 V CB 1.998 33.694 31.823 -0.212 0.000 0.998 289 V HN 0.858 nan 8.190 nan 0.000 0.423 290 N N 4.928 123.409 118.700 -0.366 0.000 2.458 290 N HA 0.571 6.405 4.740 1.824 0.000 0.270 290 N C -0.946 174.323 175.510 -0.402 0.000 1.102 290 N CA -0.376 52.351 53.050 -0.539 0.000 0.967 290 N CB 0.935 38.747 38.487 -1.124 0.000 1.078 290 N HN 0.490 nan 8.380 nan 0.000 0.471 291 L N 2.411 123.497 121.223 -0.230 0.000 2.313 291 L HA 0.673 6.108 4.340 1.824 0.000 0.268 291 L C -0.400 176.643 176.870 0.288 0.000 1.010 291 L CA -1.019 53.781 54.840 -0.067 0.000 0.814 291 L CB 1.769 43.683 42.059 -0.240 0.000 1.304 291 L HN 0.472 nan 8.230 nan 0.000 0.441 292 I N 0.845 121.581 120.570 0.277 0.000 2.686 292 I HA 0.454 5.718 4.170 1.824 0.000 0.295 292 I C -1.023 175.014 176.117 -0.133 0.000 1.114 292 I CA -0.533 60.789 61.300 0.038 0.000 1.038 292 I CB 2.449 40.310 38.000 -0.232 0.000 1.238 292 I HN 0.623 nan 8.210 nan 0.000 0.420 293 R N 8.304 128.485 120.500 -0.531 0.000 2.494 293 R HA 0.717 6.152 4.340 1.824 0.000 0.305 293 R C -1.102 174.772 176.300 -0.710 0.000 0.959 293 R CA -0.666 54.870 56.100 -0.940 0.000 0.864 293 R CB 1.545 30.860 30.300 -1.643 0.000 1.159 293 R HN 0.790 nan 8.270 nan 0.000 0.446 294 M N 1.987 121.115 119.600 -0.787 0.000 2.667 294 M HA 0.585 6.160 4.480 1.824 0.000 0.286 294 M C -1.460 174.447 176.300 -0.654 0.000 1.270 294 M CA -1.049 53.860 55.300 -0.651 0.000 0.826 294 M CB 2.616 34.842 32.600 -0.623 0.000 1.743 294 M HN 0.532 nan 8.290 nan 0.000 0.460 295 R N 1.890 122.216 120.500 -0.291 0.000 2.514 295 R HA 0.342 5.777 4.340 1.824 0.000 0.296 295 R C -1.601 174.689 176.300 -0.016 0.000 1.012 295 R CA -0.555 55.453 56.100 -0.154 0.000 0.897 295 R CB 1.414 31.627 30.300 -0.146 0.000 1.184 295 R HN 0.922 nan 8.270 nan 0.000 0.440 296 N N 5.750 124.476 118.700 0.043 0.000 2.442 296 N HA 0.089 5.924 4.740 1.824 0.000 0.265 296 N C -1.730 173.691 175.510 -0.148 0.000 1.138 296 N CA -1.891 51.010 53.050 -0.249 0.000 0.956 296 N CB 1.349 39.777 38.487 -0.098 0.000 1.067 296 N HN 0.447 nan 8.380 nan 0.000 0.474 297 P HA -0.068 nan 4.420 nan 0.000 0.231 297 P C 0.862 178.233 177.300 0.118 0.000 1.158 297 P CA 0.735 63.788 63.100 -0.078 0.000 0.763 297 P CB -0.002 31.619 31.700 -0.132 0.000 0.805 298 W N 0.686 121.984 121.300 -0.002 0.000 2.421 298 W HA 0.130 5.883 4.660 1.821 0.000 0.270 298 W C 1.824 178.324 176.519 -0.031 0.000 1.233 298 W CA 1.364 58.701 57.345 -0.012 0.000 1.226 298 W CB -1.796 27.670 29.460 0.009 0.000 1.121 298 W HN 0.216 nan 8.180 nan 0.000 0.579 299 G N 0.949 109.867 108.800 0.196 0.000 2.143 299 G HA2 -0.268 4.787 3.960 1.824 0.000 0.248 299 G HA3 -0.268 4.787 3.960 1.824 0.000 0.248 299 G C 0.098 175.095 174.900 0.162 0.000 0.991 299 G CA 0.560 45.729 45.100 0.115 0.000 0.689 299 G HN 0.430 nan 8.290 nan 0.000 0.522 300 E N -2.724 117.626 120.200 0.250 0.000 2.432 300 E HA 0.595 6.039 4.350 1.824 0.000 0.279 300 E C -0.280 176.521 176.600 0.336 0.000 1.099 300 E CA -0.888 55.663 56.400 0.253 0.000 0.859 300 E CB 1.308 31.131 29.700 0.206 0.000 1.402 300 E HN 1.365 nan 8.360 nan 0.000 0.451 301 V N -0.111 119.973 119.914 0.284 0.000 3.556 301 V HA -0.182 5.033 4.120 1.824 0.000 0.463 301 V C -1.027 175.215 176.094 0.247 0.000 0.681 301 V CA 1.415 63.879 62.300 0.274 0.000 1.957 301 V CB -1.493 30.574 31.823 0.408 0.000 2.397 301 V HN 0.740 nan 8.190 nan 0.000 0.496 302 E N 4.015 124.311 120.200 0.159 0.000 2.312 302 E HA 0.333 5.778 4.350 1.824 0.000 0.267 302 E C 0.065 176.537 176.600 -0.215 0.000 0.894 302 E CA -0.890 55.511 56.400 0.001 0.000 0.773 302 E CB 1.892 31.686 29.700 0.157 0.000 1.241 302 E HN 0.697 nan 8.360 nan 0.000 0.432 303 W N 3.293 124.007 121.300 -0.977 0.000 2.571 303 W HA -0.144 5.611 4.660 1.824 0.000 0.334 303 W C -0.258 176.091 176.519 -0.284 0.000 1.141 303 W CA 0.591 57.559 57.345 -0.627 0.000 1.299 303 W CB 0.487 29.401 29.460 -0.910 0.000 1.154 303 W HN 0.465 nan 8.180 nan 0.000 0.563 304 K N 4.547 124.589 120.400 -0.598 0.000 2.438 304 K HA 0.174 5.588 4.320 1.824 0.000 0.205 304 K C 0.863 176.919 176.600 -0.907 0.000 1.033 304 K CA 0.137 56.082 56.287 -0.570 0.000 1.089 304 K CB 0.816 33.127 32.500 -0.315 0.000 0.857 304 K HN 0.551 nan 8.250 nan 0.000 0.522 305 G N 2.247 109.853 108.800 -1.990 0.000 2.508 305 G HA2 0.243 5.297 3.960 1.824 0.000 0.278 305 G HA3 0.243 5.297 3.960 1.824 0.000 0.278 305 G C -2.602 171.974 174.900 -0.540 0.000 1.389 305 G CA -1.072 43.158 45.100 -1.450 0.000 1.050 305 G HN -0.118 nan 8.290 nan 0.000 0.522 306 P HA 0.002 nan 4.420 nan 0.000 0.264 306 P C -0.664 176.821 177.300 0.307 0.000 1.183 306 P CA 0.644 63.721 63.100 -0.039 0.000 0.763 306 P CB 0.140 31.844 31.700 0.006 0.000 0.807 307 W N -0.175 121.187 121.300 0.104 0.000 1.628 307 W HA -0.270 5.484 4.660 1.824 0.000 0.245 307 W C 0.776 177.683 176.519 0.646 0.000 0.995 307 W CA 0.837 58.266 57.345 0.141 0.000 0.424 307 W CB -2.526 26.991 29.460 0.095 0.000 2.004 307 W HN 0.401 nan 8.180 nan 0.000 1.271 308 S N 1.128 117.216 115.700 0.646 0.000 2.563 308 S HA 0.042 5.607 4.470 1.824 0.000 0.269 308 S C 1.069 176.003 174.600 0.557 0.000 1.364 308 S CA 0.535 59.066 58.200 0.553 0.000 1.010 308 S CB 0.861 64.118 63.200 0.093 0.000 0.877 308 S HN 0.122 nan 8.310 nan 0.000 0.549 309 D N 1.211 121.858 120.400 0.412 0.000 2.158 309 D HA -0.135 5.600 4.640 1.824 0.000 0.197 309 D C 1.165 177.565 176.300 0.167 0.000 0.995 309 D CA 1.845 56.002 54.000 0.261 0.000 0.846 309 D CB -0.596 40.308 40.800 0.174 0.000 0.941 309 D HN 0.785 nan 8.370 nan 0.000 0.456 310 N N -0.434 118.340 118.700 0.122 0.000 2.235 310 N HA 0.038 5.872 4.740 1.824 0.000 0.209 310 N C -0.210 175.278 175.510 -0.036 0.000 1.122 310 N CA -0.250 52.818 53.050 0.029 0.000 0.845 310 N CB 0.588 39.054 38.487 -0.035 0.000 1.004 310 N HN 0.020 nan 8.380 nan 0.000 0.499 311 S N -0.629 115.113 115.700 0.070 0.000 2.603 311 S HA 0.100 5.664 4.470 1.824 0.000 0.268 311 S C 0.720 175.296 174.600 -0.040 0.000 1.317 311 S CA -0.577 57.571 58.200 -0.086 0.000 1.012 311 S CB 0.499 63.651 63.200 -0.078 0.000 0.926 311 S HN 0.209 nan 8.310 nan 0.000 0.539 312 Y N 0.382 120.646 120.300 -0.061 0.000 2.509 312 Y HA -0.033 5.612 4.550 1.825 0.000 0.293 312 Y C 2.282 178.109 175.900 -0.121 0.000 1.133 312 Y CA 0.558 58.630 58.100 -0.048 0.000 1.283 312 Y CB -0.149 38.278 38.460 -0.055 0.000 1.001 312 Y HN 0.677 nan 8.280 nan 0.000 0.555 313 E N -0.503 119.538 120.200 -0.265 0.000 2.160 313 E HA -0.234 5.211 4.350 1.824 0.000 0.195 313 E C 1.374 177.720 176.600 -0.423 0.000 0.991 313 E CA 1.541 57.537 56.400 -0.673 0.000 0.810 313 E CB -0.445 28.000 29.700 -2.091 0.000 0.742 313 E HN 0.527 nan 8.360 nan 0.000 0.466 314 W N 1.018 122.249 121.300 -0.114 0.000 2.421 314 W HA -0.100 5.655 4.660 1.825 0.000 0.270 314 W C 1.572 178.162 176.519 0.119 0.000 1.233 314 W CA 0.386 57.788 57.345 0.097 0.000 1.226 314 W CB -0.195 29.332 29.460 0.110 0.000 1.121 314 W HN 0.056 nan 8.180 nan 0.000 0.579 315 N N 0.297 119.167 118.700 0.284 0.000 2.512 315 N HA -0.071 5.763 4.740 1.824 0.000 0.183 315 N C 0.802 176.395 175.510 0.139 0.000 1.073 315 N CA 1.059 54.229 53.050 0.200 0.000 0.911 315 N CB -0.212 38.368 38.487 0.155 0.000 0.964 315 N HN 0.275 nan 8.380 nan 0.000 0.447 316 K N 0.170 120.659 120.400 0.147 0.000 2.478 316 K HA 0.159 5.573 4.320 1.824 0.000 0.205 316 K C 0.157 176.822 176.600 0.109 0.000 1.033 316 K CA -0.157 56.153 56.287 0.039 0.000 1.091 316 K CB 1.121 33.510 32.500 -0.186 0.000 0.844 316 K HN -0.032 nan 8.250 nan 0.000 0.507 317 V N -2.598 117.462 119.914 0.244 0.000 3.211 317 V HA 0.322 5.536 4.120 1.824 0.000 0.319 317 V C 0.159 176.365 176.094 0.187 0.000 1.096 317 V CA -1.148 61.305 62.300 0.255 0.000 1.029 317 V CB 1.416 33.448 31.823 0.349 0.000 1.137 317 V HN 0.076 nan 8.190 nan 0.000 0.453 318 D N 1.501 121.999 120.400 0.165 0.000 2.493 318 D HA 0.115 5.850 4.640 1.824 0.000 0.240 318 D C -1.716 174.691 176.300 0.177 0.000 1.142 318 D CA -0.889 53.201 54.000 0.149 0.000 0.872 318 D CB 1.880 42.767 40.800 0.144 0.000 1.173 318 D HN 0.393 nan 8.370 nan 0.000 0.467 319 P HA -0.156 nan 4.420 nan 0.000 0.216 319 P C 1.091 178.488 177.300 0.162 0.000 1.150 319 P CA 1.015 64.206 63.100 0.151 0.000 0.837 319 P CB -0.060 31.716 31.700 0.127 0.000 0.786 320 Y N 0.922 121.260 120.300 0.063 0.000 2.181 320 Y HA -0.203 5.442 4.550 1.825 0.000 0.288 320 Y C 2.257 178.193 175.900 0.060 0.000 1.146 320 Y CA 1.613 59.744 58.100 0.051 0.000 1.164 320 Y CB -0.310 38.173 38.460 0.039 0.000 0.982 320 Y HN -0.034 nan 8.280 nan 0.000 0.515 321 E N -0.190 120.083 120.200 0.121 0.000 2.077 321 E HA -0.275 5.170 4.350 1.824 0.000 0.193 321 E C 2.304 178.941 176.600 0.062 0.000 0.989 321 E CA 1.176 57.613 56.400 0.061 0.000 0.800 321 E CB -0.230 29.548 29.700 0.130 0.000 0.746 321 E HN 0.381 nan 8.360 nan 0.000 0.452 322 R N 1.295 121.886 120.500 0.151 0.000 2.083 322 R HA -0.229 5.206 4.340 1.824 0.000 0.237 322 R C 2.347 178.588 176.300 -0.099 0.000 1.137 322 R CA 2.052 58.235 56.100 0.137 0.000 0.951 322 R CB -0.171 30.255 30.300 0.209 0.000 0.851 322 R HN 0.299 nan 8.270 nan 0.000 0.434 323 E N -0.313 119.827 120.200 -0.100 0.000 2.106 323 E HA -0.218 5.227 4.350 1.824 0.000 0.192 323 E C 1.864 178.340 176.600 -0.206 0.000 0.984 323 E CA 0.859 57.169 56.400 -0.150 0.000 0.806 323 E CB -0.141 29.483 29.700 -0.127 0.000 0.750 323 E HN 0.305 nan 8.360 nan 0.000 0.458 324 Q N 0.429 120.053 119.800 -0.292 0.000 2.123 324 Q HA 0.018 5.453 4.340 1.824 0.000 0.199 324 Q C 2.370 178.308 176.000 -0.102 0.000 0.966 324 Q CA 1.112 56.767 55.803 -0.246 0.000 0.845 324 Q CB 0.056 28.603 28.738 -0.317 0.000 0.907 324 Q HN 0.451 nan 8.270 nan 0.000 0.439 325 L N -0.641 120.512 121.223 -0.116 0.000 2.286 325 L HA 0.153 5.588 4.340 1.824 0.000 0.203 325 L C 1.419 178.262 176.870 -0.046 0.000 1.068 325 L CA -0.026 54.786 54.840 -0.046 0.000 0.811 325 L CB 0.107 42.012 42.059 -0.258 0.000 0.989 325 L HN -0.006 nan 8.230 nan 0.000 0.467 326 R N 1.154 121.371 120.500 -0.471 0.000 2.390 326 R HA 0.409 5.844 4.340 1.824 0.000 0.291 326 R C -1.404 174.748 176.300 -0.247 0.000 1.070 326 R CA -0.076 55.633 56.100 -0.651 0.000 1.014 326 R CB 1.210 30.622 30.300 -1.480 0.000 1.007 326 R HN -0.136 nan 8.270 nan 0.000 0.466 327 V N 5.535 125.396 119.914 -0.088 0.000 2.447 327 V HA 0.209 5.424 4.120 1.824 0.000 0.292 327 V C -0.478 175.611 176.094 -0.009 0.000 1.021 327 V CA -0.806 61.476 62.300 -0.031 0.000 0.850 327 V CB 1.651 33.490 31.823 0.026 0.000 1.005 327 V HN 0.760 nan 8.190 nan 0.000 0.426 328 K N 5.693 126.074 120.400 -0.032 0.000 2.171 328 K HA 0.576 5.991 4.320 1.824 0.000 0.274 328 K C -0.510 176.105 176.600 0.024 0.000 1.110 328 K CA 0.103 56.389 56.287 -0.003 0.000 0.952 328 K CB 0.419 32.907 32.500 -0.020 0.000 1.309 328 K HN 0.657 nan 8.250 nan 0.000 0.414 329 M N 1.655 121.287 119.600 0.053 0.000 2.325 329 M HA 0.114 5.689 4.480 1.824 0.000 0.285 329 M C -1.487 174.864 176.300 0.086 0.000 1.119 329 M CA -0.694 54.640 55.300 0.057 0.000 0.959 329 M CB 1.949 34.577 32.600 0.046 0.000 1.737 329 M HN 0.192 nan 8.290 nan 0.000 0.486 330 E N 3.013 123.261 120.200 0.080 0.000 1.795 330 E HA 0.115 5.560 4.350 1.824 0.000 0.261 330 E C -0.616 176.044 176.600 0.100 0.000 1.238 330 E CA 0.495 56.955 56.400 0.100 0.000 1.001 330 E CB 0.143 29.893 29.700 0.084 0.000 1.065 330 E HN 0.584 nan 8.360 nan 0.000 0.418 331 D N 2.422 122.894 120.400 0.119 0.000 2.525 331 D HA 0.175 5.910 4.640 1.824 0.000 0.231 331 D C 1.206 177.576 176.300 0.116 0.000 1.216 331 D CA 0.195 54.252 54.000 0.095 0.000 0.813 331 D CB 0.076 40.915 40.800 0.064 0.000 1.108 331 D HN 0.462 nan 8.370 nan 0.000 0.524 332 G N 0.528 109.440 108.800 0.187 0.000 2.205 332 G HA2 -0.320 4.734 3.960 1.824 0.000 0.261 332 G HA3 -0.320 4.734 3.960 1.824 0.000 0.261 332 G C 0.034 175.097 174.900 0.271 0.000 0.980 332 G CA 0.333 45.579 45.100 0.243 0.000 0.632 332 G HN 0.594 nan 8.290 nan 0.000 0.533 333 E N 0.021 120.327 120.200 0.176 0.000 2.179 333 E HA 0.696 6.141 4.350 1.824 0.000 0.275 333 E C -0.119 176.555 176.600 0.124 0.000 0.945 333 E CA -1.133 55.258 56.400 -0.016 0.000 0.792 333 E CB 0.696 30.339 29.700 -0.095 0.000 1.125 333 E HN 0.651 nan 8.360 nan 0.000 0.397 334 F N 0.763 120.722 119.950 0.015 0.000 2.741 334 F HA 0.627 6.249 4.527 1.825 0.000 0.313 334 F C -1.716 174.093 175.800 0.014 0.000 1.153 334 F CA -1.396 56.690 58.000 0.142 0.000 0.931 334 F CB 0.611 39.812 39.000 0.336 0.000 1.335 334 F HN 0.300 nan 8.300 nan 0.000 0.460 335 W N 1.844 123.476 121.300 0.554 0.000 2.516 335 W HA 0.821 6.577 4.660 1.827 0.000 0.343 335 W C -0.556 176.277 176.519 0.523 0.000 1.094 335 W CA -0.668 56.928 57.345 0.418 0.000 1.250 335 W CB 1.718 31.485 29.460 0.513 0.000 1.308 335 W HN 0.375 nan 8.180 nan 0.000 0.588 336 M N 1.560 121.455 119.600 0.492 0.000 2.593 336 M HA 0.320 5.894 4.480 1.824 0.000 0.290 336 M C 0.028 176.433 176.300 0.176 0.000 1.244 336 M CA -1.054 54.439 55.300 0.322 0.000 0.857 336 M CB 2.191 34.773 32.600 -0.029 0.000 1.738 336 M HN 0.437 nan 8.290 nan 0.000 0.461 337 S N 0.274 116.072 115.700 0.163 0.000 2.572 337 S HA 0.133 5.698 4.470 1.824 0.000 0.279 337 S C 0.643 175.304 174.600 0.102 0.000 1.341 337 S CA -0.411 57.773 58.200 -0.025 0.000 1.043 337 S CB 0.454 63.696 63.200 0.071 0.000 0.887 337 S HN 0.679 nan 8.310 nan 0.000 0.516 338 F N 2.332 122.227 119.950 -0.092 0.000 2.161 338 F HA -0.060 5.562 4.527 1.824 0.000 0.300 338 F C 2.569 178.434 175.800 0.107 0.000 1.089 338 F CA 1.728 59.735 58.000 0.011 0.000 1.282 338 F CB -0.351 38.550 39.000 -0.165 0.000 1.010 338 F HN 0.780 nan 8.300 nan 0.000 0.485 339 R N 0.194 120.703 120.500 0.015 0.000 2.083 339 R HA -0.187 5.248 4.340 1.824 0.000 0.237 339 R C 1.903 178.180 176.300 -0.039 0.000 1.137 339 R CA 2.177 58.256 56.100 -0.035 0.000 0.951 339 R CB -0.500 29.821 30.300 0.036 0.000 0.851 339 R HN 0.214 nan 8.270 nan 0.000 0.434 340 D N -0.356 120.070 120.400 0.043 0.000 2.144 340 D HA -0.159 5.575 4.640 1.824 0.000 0.200 340 D C 1.536 177.812 176.300 -0.039 0.000 0.978 340 D CA 0.931 54.961 54.000 0.050 0.000 0.833 340 D CB -0.337 40.564 40.800 0.167 0.000 0.961 340 D HN 0.216 nan 8.370 nan 0.000 0.470 341 F N 1.927 121.767 119.950 -0.185 0.000 2.065 341 F HA -0.230 5.391 4.527 1.824 0.000 0.298 341 F C 2.133 177.838 175.800 -0.159 0.000 1.112 341 F CA 1.575 59.473 58.000 -0.171 0.000 1.212 341 F CB -0.229 38.636 39.000 -0.225 0.000 0.975 341 F HN -0.027 nan 8.300 nan 0.000 0.476 342 I N -1.237 119.055 120.570 -0.463 0.000 2.830 342 I HA -0.091 5.173 4.170 1.824 0.000 0.263 342 I C 2.439 178.381 176.117 -0.291 0.000 1.230 342 I CA 1.103 62.098 61.300 -0.509 0.000 1.480 342 I CB -0.665 37.049 38.000 -0.477 0.000 1.095 342 I HN 0.172 nan 8.210 nan 0.000 0.455 343 R N 1.153 121.535 120.500 -0.197 0.000 2.062 343 R HA -0.065 5.370 4.340 1.824 0.000 0.226 343 R C 2.135 178.357 176.300 -0.130 0.000 1.125 343 R CA 1.235 57.267 56.100 -0.115 0.000 0.966 343 R CB 0.033 30.306 30.300 -0.045 0.000 0.861 343 R HN 0.376 nan 8.270 nan 0.000 0.433 344 E N -0.129 119.975 120.200 -0.160 0.000 2.076 344 E HA -0.046 5.399 4.350 1.824 0.000 0.190 344 E C 0.277 176.641 176.600 -0.393 0.000 0.979 344 E CA 0.647 56.912 56.400 -0.226 0.000 0.807 344 E CB -0.052 29.490 29.700 -0.262 0.000 0.761 344 E HN 0.118 nan 8.360 nan 0.000 0.454 345 F N 0.826 120.530 119.950 -0.409 0.000 2.380 345 F HA 0.053 5.674 4.527 1.824 0.000 0.325 345 F C 1.911 177.519 175.800 -0.319 0.000 1.136 345 F CA 0.341 58.093 58.000 -0.415 0.000 1.171 345 F CB 1.163 39.750 39.000 -0.688 0.000 1.230 345 F HN -0.136 nan 8.300 nan 0.000 0.554 346 T N -2.663 111.888 114.554 -0.004 0.000 2.954 346 T HA 0.214 5.659 4.350 1.824 0.000 0.252 346 T C 0.102 174.876 174.700 0.123 0.000 0.983 346 T CA -0.237 61.874 62.100 0.019 0.000 0.941 346 T CB 0.145 69.021 68.868 0.012 0.000 1.141 346 T HN 0.429 nan 8.240 nan 0.000 0.500 347 K N 0.479 120.982 120.400 0.172 0.000 2.468 347 K HA 0.648 6.062 4.320 1.824 0.000 0.252 347 K C -2.224 174.553 176.600 0.295 0.000 0.932 347 K CA -1.127 55.333 56.287 0.288 0.000 0.794 347 K CB 2.261 34.884 32.500 0.206 0.000 1.241 347 K HN 0.151 nan 8.250 nan 0.000 0.428 348 L N 2.773 124.233 121.223 0.395 0.000 2.362 348 L HA 0.489 5.924 4.340 1.824 0.000 0.275 348 L C -1.426 175.729 176.870 0.474 0.000 0.998 348 L CA 0.054 55.133 54.840 0.398 0.000 0.820 348 L CB 1.896 44.195 42.059 0.400 0.000 1.270 348 L HN 0.693 nan 8.230 nan 0.000 0.415 349 E N 5.905 126.349 120.200 0.406 0.000 2.199 349 E HA 0.592 6.037 4.350 1.824 0.000 0.269 349 E C -1.187 175.689 176.600 0.459 0.000 0.899 349 E CA -0.515 56.149 56.400 0.441 0.000 0.772 349 E CB 2.464 32.374 29.700 0.349 0.000 1.155 349 E HN 0.515 nan 8.360 nan 0.000 0.408 350 I N 1.968 122.772 120.570 0.390 0.000 2.499 350 I HA 0.256 5.520 4.170 1.824 0.000 0.288 350 I C -0.803 175.410 176.117 0.161 0.000 1.048 350 I CA -0.974 60.461 61.300 0.226 0.000 1.062 350 I CB 1.798 39.927 38.000 0.215 0.000 1.238 350 I HN 0.541 nan 8.210 nan 0.000 0.426 351 C N 7.001 126.277 119.300 -0.041 0.000 2.271 351 C HA 0.447 6.001 4.460 1.824 0.000 0.323 351 C C -0.196 174.738 174.990 -0.092 0.000 1.245 351 C CA -0.521 58.473 59.018 -0.039 0.000 1.548 351 C CB -0.560 27.128 27.740 -0.086 0.000 2.214 351 C HN 0.673 nan 8.230 nan 0.000 0.477 352 N N 6.082 124.766 118.700 -0.028 0.000 2.455 352 N HA 0.486 6.321 4.740 1.824 0.000 0.280 352 N C 0.000 175.487 175.510 -0.038 0.000 1.055 352 N CA -0.227 52.801 53.050 -0.038 0.000 0.961 352 N CB 1.539 40.018 38.487 -0.013 0.000 1.121 352 N HN 0.687 nan 8.380 nan 0.000 0.476 353 L N -0.693 120.503 121.223 -0.045 0.000 2.558 353 L HA 0.668 6.103 4.340 1.824 0.000 0.260 353 L C 0.732 177.582 176.870 -0.034 0.000 1.130 353 L CA -0.533 54.284 54.840 -0.038 0.000 1.049 353 L CB -0.891 41.153 42.059 -0.026 0.000 1.758 353 L HN 0.185 nan 8.230 nan 0.000 0.555 354 T N 0.000 114.536 114.554 -0.029 0.000 3.816 354 T HA 0.000 5.445 4.350 1.824 0.000 0.228 354 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 354 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658