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 2ztb_1_B DATA FIRST_RESID 51 DATA SEQUENCE MDVIREYLMF NELSALSSSP ESVRSRFSSI YGTNPDGIAL NNETYFNAVK DATA SEQUENCE PPITAQYGYY CYKNVGTVQY VNRPTDINPN VILAQDTLTN NTNEPFTTTI DATA SEQUENCE TITGSFTNTS TVTSSTTTGF KFTSKLSIKK VFEIGGEVSF STTIGTSETT DATA SEQUENCE TETITVSKSV TVTVPAQSRR TIQLTAKIAK ESADFSAPIT VDGYFGANFP DATA SEQUENCE KRVGPGGHYF WFNPARDVLN TTSGTLRGTV TNVSSFDFQT IVQPARSL 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 51 M HA 0.000 nan 4.480 nan 0.000 0.227 51 M C 0.000 176.278 176.300 -0.036 0.000 1.140 51 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 51 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 52 D N 2.454 122.830 120.400 -0.040 0.000 2.308 52 D HA 0.308 4.948 4.640 0.001 0.000 0.251 52 D C 0.912 177.183 176.300 -0.049 0.000 1.127 52 D CA 0.112 54.085 54.000 -0.045 0.000 0.876 52 D CB 1.734 42.507 40.800 -0.046 0.000 1.176 52 D HN 0.511 nan 8.370 nan 0.000 0.446 53 V N 0.155 120.033 119.914 -0.061 0.000 3.565 53 V HA 0.337 4.457 4.120 0.001 0.000 0.260 53 V C 0.692 176.747 176.094 -0.065 0.000 1.231 53 V CA 0.328 62.588 62.300 -0.066 0.000 1.100 53 V CB 0.058 31.832 31.823 -0.083 0.000 0.807 53 V HN 0.356 nan 8.190 nan 0.000 0.454 54 I N 1.007 121.540 120.570 -0.062 0.000 2.607 54 I HA 0.584 4.755 4.170 0.001 0.000 0.290 54 I C -0.794 175.351 176.117 0.046 0.000 1.129 54 I CA -0.660 60.627 61.300 -0.022 0.000 1.042 54 I CB 2.449 40.401 38.000 -0.079 0.000 1.242 54 I HN 0.078 nan 8.210 nan 0.000 0.421 55 R N 5.584 126.133 120.500 0.082 0.000 2.513 55 R HA 0.591 4.932 4.340 0.001 0.000 0.301 55 R C -1.248 175.184 176.300 0.219 0.000 0.968 55 R CA -0.796 55.401 56.100 0.162 0.000 0.872 55 R CB 2.652 32.985 30.300 0.055 0.000 1.177 55 R HN 0.716 nan 8.270 nan 0.000 0.444 56 E N 1.690 122.057 120.200 0.279 0.000 2.430 56 E HA 0.267 4.617 4.350 0.001 0.000 0.279 56 E C -1.166 175.434 176.600 0.000 0.000 1.003 56 E CA -1.004 55.442 56.400 0.076 0.000 0.801 56 E CB 0.827 30.556 29.700 0.049 0.000 1.313 56 E HN 0.216 nan 8.360 nan 0.000 0.459 57 Y N 0.734 120.892 120.300 -0.236 0.000 2.712 57 Y HA 0.105 4.655 4.550 0.000 0.000 0.333 57 Y C 0.585 176.365 175.900 -0.201 0.000 1.225 57 Y CA -0.544 57.354 58.100 -0.335 0.000 1.499 57 Y CB 0.129 38.411 38.460 -0.297 0.000 1.288 57 Y HN 0.454 nan 8.280 nan 0.000 0.575 58 L N 5.020 126.230 121.223 -0.021 0.000 2.416 58 L HA 0.217 4.557 4.340 0.001 0.000 0.272 58 L C -0.476 176.313 176.870 -0.135 0.000 1.161 58 L CA -0.111 54.693 54.840 -0.059 0.000 0.845 58 L CB 0.128 42.158 42.059 -0.048 0.000 1.119 58 L HN 0.451 nan 8.230 nan 0.000 0.464 59 M N 4.557 124.105 119.600 -0.088 0.000 2.537 59 M HA 0.224 4.704 4.480 0.001 0.000 0.324 59 M C 0.784 177.061 176.300 -0.040 0.000 1.187 59 M CA -0.210 55.044 55.300 -0.077 0.000 0.993 59 M CB 1.095 33.695 32.600 -0.000 0.000 1.666 59 M HN 0.551 nan 8.290 nan 0.000 0.461 60 F N 1.378 121.341 119.950 0.022 0.000 2.216 60 F HA -0.225 4.302 4.527 0.001 0.000 0.300 60 F C 1.896 177.696 175.800 0.001 0.000 1.085 60 F CA 1.436 59.452 58.000 0.026 0.000 1.326 60 F CB -0.108 38.934 39.000 0.070 0.000 1.027 60 F HN 0.726 nan 8.300 nan 0.000 0.497 61 N N 0.447 119.264 118.700 0.194 0.000 2.521 61 N HA -0.123 4.617 4.740 0.001 0.000 0.188 61 N C 0.799 176.331 175.510 0.037 0.000 1.146 61 N CA 0.645 53.758 53.050 0.105 0.000 0.893 61 N CB -0.314 38.227 38.487 0.091 0.000 0.975 61 N HN 0.520 nan 8.380 nan 0.000 0.451 62 E N -0.278 119.932 120.200 0.017 0.000 2.660 62 E HA 0.071 4.422 4.350 0.001 0.000 0.216 62 E C 0.821 177.361 176.600 -0.100 0.000 0.986 62 E CA -0.412 55.948 56.400 -0.066 0.000 1.037 62 E CB 0.150 29.801 29.700 -0.083 0.000 1.041 62 E HN 0.077 nan 8.360 nan 0.000 0.480 63 L N 2.078 123.298 121.223 -0.006 0.000 2.187 63 L HA -0.168 4.172 4.340 0.001 0.000 0.213 63 L C 2.450 179.283 176.870 -0.063 0.000 1.100 63 L CA 2.096 56.943 54.840 0.010 0.000 0.765 63 L CB -0.811 41.305 42.059 0.096 0.000 0.904 63 L HN 0.337 nan 8.230 nan 0.000 0.437 64 S N -1.125 114.526 115.700 -0.082 0.000 2.419 64 S HA -0.167 4.304 4.470 0.001 0.000 0.233 64 S C 2.139 176.638 174.600 -0.170 0.000 1.016 64 S CA 0.796 58.939 58.200 -0.096 0.000 0.974 64 S CB -0.676 62.481 63.200 -0.071 0.000 0.786 64 S HN 0.359 nan 8.310 nan 0.000 0.492 65 A N 1.308 123.940 122.820 -0.315 0.000 2.019 65 A HA 0.161 4.481 4.320 0.001 0.000 0.219 65 A C 1.652 178.958 177.584 -0.463 0.000 1.164 65 A CA 0.954 52.628 52.037 -0.606 0.000 0.644 65 A CB -0.421 17.759 19.000 -1.366 0.000 0.805 65 A HN 0.488 nan 8.150 nan 0.000 0.449 66 L N -0.102 120.975 121.223 -0.243 0.000 2.791 66 L HA 0.200 4.540 4.340 0.001 0.000 0.239 66 L C 0.731 177.575 176.870 -0.042 0.000 1.203 66 L CA 0.644 55.447 54.840 -0.063 0.000 1.002 66 L CB -1.162 40.910 42.059 0.021 0.000 1.295 66 L HN 0.381 nan 8.230 nan 0.000 0.504 67 S N -0.764 114.897 115.700 -0.065 0.000 3.473 67 S HA -0.170 4.300 4.470 0.001 0.000 0.339 67 S C 0.807 175.385 174.600 -0.036 0.000 1.148 67 S CA 0.974 59.148 58.200 -0.042 0.000 0.969 67 S CB -1.279 61.907 63.200 -0.024 0.000 0.936 67 S HN 0.559 nan 8.310 nan 0.000 0.530 68 S N 0.020 115.696 115.700 -0.039 0.000 2.745 68 S HA 0.922 5.393 4.470 0.001 0.000 0.306 68 S C -0.167 174.420 174.600 -0.021 0.000 1.137 68 S CA -0.196 57.985 58.200 -0.032 0.000 0.900 68 S CB 2.300 65.476 63.200 -0.039 0.000 1.176 68 S HN 0.868 nan 8.310 nan 0.000 0.520 69 S N -0.700 114.991 115.700 -0.015 0.000 2.596 69 S HA 0.546 5.017 4.470 0.001 0.000 0.270 69 S C -2.883 171.706 174.600 -0.018 0.000 1.155 69 S CA -1.233 56.954 58.200 -0.021 0.000 0.827 69 S CB 1.057 64.244 63.200 -0.021 0.000 1.130 69 S HN 0.286 nan 8.310 nan 0.000 0.467 70 P HA -0.103 nan 4.420 nan 0.000 0.216 70 P C 0.900 178.302 177.300 0.169 0.000 1.153 70 P CA 1.556 64.520 63.100 -0.226 0.000 0.858 70 P CB -0.006 30.915 31.700 -1.298 0.000 0.789 71 E N -0.524 119.792 120.200 0.193 0.000 2.110 71 E HA -0.148 4.203 4.350 0.001 0.000 0.193 71 E C 2.167 178.805 176.600 0.063 0.000 0.988 71 E CA 1.744 58.251 56.400 0.177 0.000 0.804 71 E CB -0.976 28.799 29.700 0.125 0.000 0.745 71 E HN 0.332 nan 8.360 nan 0.000 0.458 72 S N -0.161 115.560 115.700 0.035 0.000 2.406 72 S HA -0.079 4.391 4.470 0.001 0.000 0.228 72 S C 2.130 176.720 174.600 -0.017 0.000 1.020 72 S CA 0.801 58.999 58.200 -0.003 0.000 0.965 72 S CB -0.436 62.750 63.200 -0.023 0.000 0.798 72 S HN 0.084 nan 8.310 nan 0.000 0.488 73 V N 2.412 122.326 119.914 -0.001 0.000 2.295 73 V HA -0.117 4.003 4.120 0.001 0.000 0.246 73 V C 2.961 179.149 176.094 0.157 0.000 1.049 73 V CA 2.164 64.449 62.300 -0.025 0.000 1.024 73 V CB -0.855 30.946 31.823 -0.037 0.000 0.648 73 V HN 0.530 nan 8.190 nan 0.000 0.447 74 R N -0.177 120.457 120.500 0.224 0.000 2.105 74 R HA -0.196 4.145 4.340 0.001 0.000 0.239 74 R C 2.580 178.957 176.300 0.128 0.000 1.135 74 R CA 1.914 58.134 56.100 0.200 0.000 0.967 74 R CB -0.394 29.898 30.300 -0.014 0.000 0.861 74 R HN 0.499 nan 8.270 nan 0.000 0.442 75 S N -0.042 115.689 115.700 0.051 0.000 2.387 75 S HA -0.044 4.426 4.470 0.001 0.000 0.226 75 S C 1.929 176.549 174.600 0.033 0.000 1.026 75 S CA 0.581 58.796 58.200 0.025 0.000 0.972 75 S CB -0.074 63.121 63.200 -0.008 0.000 0.814 75 S HN 0.333 nan 8.310 nan 0.000 0.477 76 R N -0.268 120.229 120.500 -0.005 0.000 2.092 76 R HA -0.003 4.338 4.340 0.001 0.000 0.231 76 R C 1.960 178.235 176.300 -0.042 0.000 1.119 76 R CA 1.294 57.346 56.100 -0.080 0.000 0.970 76 R CB -0.870 29.316 30.300 -0.191 0.000 0.864 76 R HN 0.523 nan 8.270 nan 0.000 0.440 77 F N 0.517 120.520 119.950 0.088 0.000 2.171 77 F HA -0.212 4.316 4.527 0.001 0.000 0.300 77 F C 2.894 178.873 175.800 0.299 0.000 1.090 77 F CA 1.314 59.462 58.000 0.247 0.000 1.293 77 F CB -0.294 38.842 39.000 0.227 0.000 1.013 77 F HN 0.036 nan 8.300 nan 0.000 0.486 78 S N -0.521 115.390 115.700 0.352 0.000 2.359 78 S HA -0.197 4.273 4.470 0.001 0.000 0.224 78 S C 2.267 176.958 174.600 0.153 0.000 1.035 78 S CA 1.885 60.235 58.200 0.249 0.000 1.018 78 S CB -0.425 62.849 63.200 0.124 0.000 0.876 78 S HN 0.309 nan 8.310 nan 0.000 0.448 79 S N 1.115 116.858 115.700 0.072 0.000 2.383 79 S HA 0.053 4.524 4.470 0.001 0.000 0.227 79 S C 1.733 176.292 174.600 -0.068 0.000 1.026 79 S CA 1.257 59.453 58.200 -0.007 0.000 0.981 79 S CB -0.384 62.794 63.200 -0.038 0.000 0.818 79 S HN 0.526 nan 8.310 nan 0.000 0.472 80 I N -0.362 120.151 120.570 -0.095 0.000 2.252 80 I HA -0.160 4.010 4.170 0.001 0.000 0.245 80 I C 1.665 177.457 176.117 -0.541 0.000 1.102 80 I CA 1.430 62.520 61.300 -0.349 0.000 1.385 80 I CB -0.230 37.486 38.000 -0.474 0.000 1.064 80 I HN 0.274 nan 8.210 nan 0.000 0.414 81 Y N -0.172 120.072 120.300 -0.092 0.000 2.458 81 Y HA 0.311 4.862 4.550 0.001 0.000 0.254 81 Y C 1.863 177.650 175.900 -0.189 0.000 1.120 81 Y CA 0.429 58.368 58.100 -0.267 0.000 1.282 81 Y CB 0.650 38.773 38.460 -0.561 0.000 1.109 81 Y HN 0.232 nan 8.280 nan 0.000 0.526 82 G N 0.203 109.025 108.800 0.037 0.000 2.175 82 G HA2 -0.237 3.723 3.960 0.001 0.000 0.244 82 G HA3 -0.237 3.723 3.960 0.001 0.000 0.244 82 G C 0.136 175.077 174.900 0.067 0.000 0.982 82 G CA 0.334 45.446 45.100 0.019 0.000 0.641 82 G HN 0.250 nan 8.290 nan 0.000 0.527 83 T N 0.304 114.951 114.554 0.155 0.000 2.886 83 T HA 0.505 4.855 4.350 0.001 0.000 0.292 83 T C -0.433 174.464 174.700 0.328 0.000 1.012 83 T CA -0.605 61.619 62.100 0.207 0.000 0.982 83 T CB 1.696 70.691 68.868 0.212 0.000 1.018 83 T HN 0.275 nan 8.240 nan 0.000 0.451 84 N N 4.386 123.196 118.700 0.184 0.000 2.452 84 N HA 0.183 4.924 4.740 0.001 0.000 0.266 84 N C -2.226 173.306 175.510 0.038 0.000 1.209 84 N CA -1.355 51.755 53.050 0.100 0.000 0.929 84 N CB 0.426 38.917 38.487 0.008 0.000 1.063 84 N HN 0.253 nan 8.380 nan 0.000 0.472 85 P HA 0.079 nan 4.420 nan 0.000 0.272 85 P C -0.115 177.016 177.300 -0.282 0.000 1.223 85 P CA -0.171 62.587 63.100 -0.569 0.000 0.784 85 P CB 0.920 31.998 31.700 -1.037 0.000 0.923 86 D N 0.443 120.720 120.400 -0.205 0.000 2.144 86 D HA 0.016 4.657 4.640 0.001 0.000 0.200 86 D C 1.176 177.444 176.300 -0.053 0.000 0.978 86 D CA 1.478 55.424 54.000 -0.089 0.000 0.833 86 D CB 0.007 40.792 40.800 -0.026 0.000 0.961 86 D HN 0.593 nan 8.370 nan 0.000 0.470 87 G N -0.413 108.330 108.800 -0.094 0.000 2.684 87 G HA2 0.579 4.539 3.960 0.001 0.000 0.290 87 G HA3 0.579 4.539 3.960 0.001 0.000 0.290 87 G C -1.129 173.741 174.900 -0.050 0.000 1.425 87 G CA -0.705 44.416 45.100 0.035 0.000 0.822 87 G HN 0.110 nan 8.290 nan 0.000 0.482 88 I N -2.422 118.218 120.570 0.117 0.000 3.108 88 I HA 0.980 5.150 4.170 0.001 0.000 0.312 88 I C -0.247 176.026 176.117 0.261 0.000 1.095 88 I CA -1.532 59.842 61.300 0.124 0.000 1.000 88 I CB 2.450 40.652 38.000 0.336 0.000 1.229 88 I HN 0.903 nan 8.210 nan 0.000 0.454 89 A N 3.206 126.217 122.820 0.318 0.000 2.515 89 A HA 0.867 5.187 4.320 0.001 0.000 0.298 89 A C -1.755 175.918 177.584 0.149 0.000 1.059 89 A CA -0.517 51.688 52.037 0.280 0.000 0.698 89 A CB 1.924 20.983 19.000 0.097 0.000 1.289 89 A HN 0.849 nan 8.150 nan 0.000 0.404 90 L N 2.720 123.860 121.223 -0.137 0.000 2.528 90 L HA 0.489 4.829 4.340 0.001 0.000 0.267 90 L C 0.238 176.859 176.870 -0.415 0.000 0.961 90 L CA 0.091 54.572 54.840 -0.597 0.000 0.866 90 L CB 0.729 41.975 42.059 -1.356 0.000 1.248 90 L HN 0.955 nan 8.230 nan 0.000 0.404 91 N N 2.905 121.389 118.700 -0.359 0.000 1.241 91 N HA -0.321 4.420 4.740 0.001 0.000 0.135 91 N C 0.016 175.423 175.510 -0.171 0.000 0.723 91 N CA 1.886 54.733 53.050 -0.338 0.000 0.950 91 N CB -0.600 37.488 38.487 -0.665 0.000 1.215 91 N HN 0.800 nan 8.380 nan 0.000 0.520 92 N N 3.226 121.839 118.700 -0.145 0.000 2.295 92 N HA 0.144 4.884 4.740 0.001 0.000 0.221 92 N C -0.582 174.933 175.510 0.009 0.000 1.129 92 N CA 0.425 53.458 53.050 -0.029 0.000 0.836 92 N CB 0.336 38.830 38.487 0.010 0.000 1.040 92 N HN 0.427 nan 8.380 nan 0.000 0.494 93 E N -0.369 119.846 120.200 0.025 0.000 2.336 93 E HA 0.401 4.751 4.350 0.001 0.000 0.267 93 E C -0.335 176.435 176.600 0.284 0.000 0.906 93 E CA -0.693 55.805 56.400 0.163 0.000 0.781 93 E CB 2.018 31.887 29.700 0.280 0.000 1.261 93 E HN 0.101 nan 8.360 nan 0.000 0.436 94 T N -1.604 113.113 114.554 0.271 0.000 2.888 94 T HA 0.623 4.973 4.350 0.001 0.000 0.288 94 T C -1.258 173.445 174.700 0.005 0.000 1.063 94 T CA -0.674 61.562 62.100 0.228 0.000 1.010 94 T CB 1.146 70.045 68.868 0.052 0.000 1.214 94 T HN 0.467 nan 8.240 nan 0.000 0.533 95 Y N -0.518 119.591 120.300 -0.317 0.000 2.544 95 Y HA 0.565 5.115 4.550 0.001 0.000 0.342 95 Y C -0.344 175.315 175.900 -0.401 0.000 1.062 95 Y CA -1.045 56.640 58.100 -0.691 0.000 1.023 95 Y CB 1.295 38.937 38.460 -1.362 0.000 1.308 95 Y HN 0.977 nan 8.280 nan 0.000 0.457 96 F N -0.338 119.534 119.950 -0.131 0.000 2.183 96 F HA -0.388 4.140 4.527 0.000 0.000 0.318 96 F C 0.430 176.175 175.800 -0.092 0.000 0.132 96 F CA 0.427 58.384 58.000 -0.071 0.000 0.912 96 F CB -0.811 38.191 39.000 0.003 0.000 4.135 96 F HN 0.543 nan 8.300 nan 0.000 0.137 97 N N 1.941 120.745 118.700 0.173 0.000 3.050 97 N HA 0.480 5.220 4.740 0.001 0.000 0.289 97 N C -0.690 174.833 175.510 0.022 0.000 1.209 97 N CA 0.746 53.828 53.050 0.054 0.000 1.154 97 N CB -0.203 38.305 38.487 0.035 0.000 1.444 97 N HN 0.833 nan 8.380 nan 0.000 0.529 98 A N 1.185 124.006 122.820 0.001 0.000 2.306 98 A HA 0.534 4.854 4.320 0.001 0.000 0.330 98 A C -0.038 177.522 177.584 -0.040 0.000 1.146 98 A CA -0.690 51.332 52.037 -0.026 0.000 0.827 98 A CB 0.907 19.895 19.000 -0.021 0.000 1.178 98 A HN 0.225 nan 8.150 nan 0.000 0.490 99 V N 1.813 121.685 119.914 -0.071 0.000 2.655 99 V HA 0.131 4.251 4.120 0.001 0.000 0.300 99 V C 0.259 176.313 176.094 -0.068 0.000 1.044 99 V CA 0.464 62.722 62.300 -0.070 0.000 1.095 99 V CB 0.581 32.321 31.823 -0.139 0.000 0.952 99 V HN 0.847 nan 8.190 nan 0.000 0.485 100 K N 5.197 125.575 120.400 -0.037 0.000 2.221 100 K HA 0.598 4.918 4.320 0.001 0.000 0.258 100 K C -2.388 174.198 176.600 -0.022 0.000 0.944 100 K CA -1.448 54.821 56.287 -0.030 0.000 0.823 100 K CB 1.214 33.700 32.500 -0.023 0.000 1.113 100 K HN 0.447 nan 8.250 nan 0.000 0.431 101 P HA 0.215 nan 4.420 nan 0.000 0.272 101 P C -2.609 174.668 177.300 -0.038 0.000 1.230 101 P CA -1.391 61.693 63.100 -0.026 0.000 0.788 101 P CB -0.063 31.622 31.700 -0.024 0.000 0.949 102 P HA -0.044 nan 4.420 nan 0.000 0.261 102 P C 1.092 178.383 177.300 -0.015 0.000 1.173 102 P CA 0.356 63.445 63.100 -0.018 0.000 0.760 102 P CB -0.024 31.680 31.700 0.006 0.000 0.783 103 I N 1.294 121.844 120.570 -0.035 0.000 2.454 103 I HA -0.223 3.947 4.170 0.001 0.000 0.254 103 I C 1.511 177.869 176.117 0.401 0.000 1.156 103 I CA 1.856 63.217 61.300 0.101 0.000 1.433 103 I CB -1.449 36.410 38.000 -0.235 0.000 1.082 103 I HN 0.256 nan 8.210 nan 0.000 0.432 104 T N 0.182 114.907 114.554 0.285 0.000 2.746 104 T HA -0.004 4.346 4.350 0.001 0.000 0.267 104 T C 2.099 176.671 174.700 -0.213 0.000 1.039 104 T CA 1.153 63.327 62.100 0.124 0.000 1.142 104 T CB -0.665 68.214 68.868 0.018 0.000 0.866 104 T HN 0.484 nan 8.240 nan 0.000 0.444 105 A N 1.511 124.256 122.820 -0.125 0.000 1.929 105 A HA -0.052 4.268 4.320 0.001 0.000 0.216 105 A C 2.488 180.016 177.584 -0.094 0.000 1.176 105 A CA 1.222 53.207 52.037 -0.087 0.000 0.628 105 A CB -0.683 18.328 19.000 0.018 0.000 0.816 105 A HN 0.600 nan 8.150 nan 0.000 0.444 106 Q N -1.717 118.019 119.800 -0.106 0.000 2.084 106 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 106 Q C 1.420 177.181 176.000 -0.398 0.000 0.978 106 Q CA 1.818 57.466 55.803 -0.258 0.000 0.844 106 Q CB -0.215 28.315 28.738 -0.346 0.000 0.898 106 Q HN 0.881 nan 8.270 nan 0.000 0.426 107 Y N -1.378 118.868 120.300 -0.091 0.000 2.478 107 Y HA 0.227 4.777 4.550 0.001 0.000 0.261 107 Y C 1.235 176.896 175.900 -0.398 0.000 1.127 107 Y CA 0.356 58.363 58.100 -0.155 0.000 1.288 107 Y CB 1.106 39.526 38.460 -0.067 0.000 1.084 107 Y HN 0.206 nan 8.280 nan 0.000 0.530 108 G N -0.179 108.391 108.800 -0.382 0.000 2.165 108 G HA2 -0.297 3.663 3.960 0.001 0.000 0.226 108 G HA3 -0.297 3.663 3.960 0.001 0.000 0.226 108 G C -0.733 173.620 174.900 -0.912 0.000 1.035 108 G CA -0.555 44.215 45.100 -0.549 0.000 0.744 108 G HN 0.330 nan 8.290 nan 0.000 0.501 109 Y N -0.026 119.754 120.300 -0.867 0.000 2.385 109 Y HA 0.650 5.200 4.550 0.000 0.000 0.341 109 Y C 0.611 176.173 175.900 -0.563 0.000 0.965 109 Y CA -0.762 56.949 58.100 -0.648 0.000 1.180 109 Y CB 0.707 38.702 38.460 -0.775 0.000 1.139 109 Y HN 0.268 nan 8.280 nan 0.000 0.502 110 Y N 1.016 121.421 120.300 0.174 0.000 2.587 110 Y HA 0.641 5.191 4.550 0.000 0.000 0.337 110 Y C -0.360 175.617 175.900 0.127 0.000 1.065 110 Y CA -1.190 56.919 58.100 0.015 0.000 1.126 110 Y CB 1.877 40.330 38.460 -0.012 0.000 1.279 110 Y HN 0.498 nan 8.280 nan 0.000 0.489 111 C N 2.112 121.458 119.300 0.076 0.000 2.516 111 C HA 0.655 5.115 4.460 0.001 0.000 0.338 111 C C -1.657 173.352 174.990 0.031 0.000 1.132 111 C CA -0.839 58.227 59.018 0.080 0.000 1.310 111 C CB -0.953 26.704 27.740 -0.137 0.000 1.898 111 C HN 0.713 nan 8.230 nan 0.000 0.452 112 Y N 4.067 124.460 120.300 0.155 0.000 2.446 112 Y HA 0.547 5.098 4.550 0.001 0.000 0.338 112 Y C 0.455 176.423 175.900 0.113 0.000 1.055 112 Y CA -0.484 57.711 58.100 0.158 0.000 1.101 112 Y CB 1.388 39.932 38.460 0.140 0.000 1.221 112 Y HN 0.629 nan 8.280 nan 0.000 0.460 113 K N 1.620 122.163 120.400 0.238 0.000 2.183 113 K HA 0.594 4.914 4.320 0.001 0.000 0.274 113 K C -1.433 175.316 176.600 0.249 0.000 1.009 113 K CA -0.703 55.689 56.287 0.175 0.000 0.888 113 K CB 0.875 33.382 32.500 0.012 0.000 1.078 113 K HN 0.615 nan 8.250 nan 0.000 0.459 114 N N 1.277 120.086 118.700 0.180 0.000 2.238 114 N HA 0.342 5.082 4.740 0.001 0.000 0.302 114 N C -1.548 173.990 175.510 0.047 0.000 1.072 114 N CA -0.948 52.176 53.050 0.124 0.000 0.792 114 N CB 2.421 40.945 38.487 0.062 0.000 1.425 114 N HN 0.258 nan 8.380 nan 0.000 0.478 115 V N 0.788 120.686 119.914 -0.027 0.000 2.459 115 V HA 0.706 4.826 4.120 0.001 0.000 0.295 115 V C 0.893 176.932 176.094 -0.092 0.000 1.029 115 V CA -0.728 61.493 62.300 -0.131 0.000 0.874 115 V CB 1.374 33.013 31.823 -0.306 0.000 0.985 115 V HN 0.795 nan 8.190 nan 0.000 0.438 116 G N 2.356 111.107 108.800 -0.081 0.000 2.557 116 G HA2 0.409 4.369 3.960 0.001 0.000 0.292 116 G HA3 0.409 4.369 3.960 0.001 0.000 0.292 116 G C 0.057 174.912 174.900 -0.075 0.000 1.237 116 G CA -0.412 44.651 45.100 -0.063 0.000 0.978 116 G HN 0.625 nan 8.290 nan 0.000 0.498 117 T N 0.280 114.800 114.554 -0.057 0.000 2.905 117 T HA 0.123 4.473 4.350 0.001 0.000 0.299 117 T C 0.687 175.341 174.700 -0.078 0.000 1.024 117 T CA -0.098 61.969 62.100 -0.054 0.000 1.151 117 T CB 0.613 69.463 68.868 -0.028 0.000 0.987 117 T HN 0.288 nan 8.240 nan 0.000 0.535 118 V N 5.445 125.291 119.914 -0.114 0.000 2.572 118 V HA 0.114 4.234 4.120 0.001 0.000 0.291 118 V C 0.436 176.391 176.094 -0.232 0.000 1.039 118 V CA -0.194 61.967 62.300 -0.232 0.000 1.055 118 V CB 0.792 32.367 31.823 -0.413 0.000 0.969 118 V HN 0.723 nan 8.190 nan 0.000 0.482 119 Q N 3.865 123.526 119.800 -0.231 0.000 2.293 119 Q HA 0.483 4.824 4.340 0.001 0.000 0.261 119 Q C -1.278 174.609 176.000 -0.188 0.000 0.960 119 Q CA -0.406 55.330 55.803 -0.111 0.000 0.882 119 Q CB 2.038 30.756 28.738 -0.033 0.000 1.275 119 Q HN 0.675 nan 8.270 nan 0.000 0.445 120 Y N -0.038 120.296 120.300 0.057 0.000 2.420 120 Y HA 0.529 5.080 4.550 0.000 0.000 0.334 120 Y C 0.162 176.097 175.900 0.059 0.000 1.094 120 Y CA -0.967 57.184 58.100 0.086 0.000 1.126 120 Y CB 1.686 40.169 38.460 0.038 0.000 1.217 120 Y HN 0.197 nan 8.280 nan 0.000 0.462 121 V N 3.439 123.482 119.914 0.215 0.000 2.447 121 V HA 0.234 4.355 4.120 0.001 0.000 0.292 121 V C -0.531 175.651 176.094 0.147 0.000 1.021 121 V CA -1.396 60.986 62.300 0.137 0.000 0.850 121 V CB 1.100 32.971 31.823 0.081 0.000 1.005 121 V HN 0.737 nan 8.190 nan 0.000 0.426 122 N N 4.254 123.032 118.700 0.130 0.000 2.412 122 N HA 0.162 4.903 4.740 0.001 0.000 0.258 122 N C 0.133 175.707 175.510 0.107 0.000 1.236 122 N CA 0.354 53.485 53.050 0.135 0.000 0.882 122 N CB 0.957 39.508 38.487 0.106 0.000 1.066 122 N HN 0.562 nan 8.380 nan 0.000 0.465 123 R N 1.917 122.487 120.500 0.116 0.000 2.674 123 R HA 0.430 4.770 4.340 0.001 0.000 0.266 123 R C -2.082 174.256 176.300 0.063 0.000 1.016 123 R CA -1.539 54.607 56.100 0.077 0.000 1.062 123 R CB 0.386 30.727 30.300 0.069 0.000 1.142 123 R HN 0.337 nan 8.270 nan 0.000 0.517 124 P HA 0.023 nan 4.420 nan 0.000 0.268 124 P C -0.755 176.558 177.300 0.021 0.000 1.205 124 P CA 0.226 63.343 63.100 0.030 0.000 0.771 124 P CB 0.483 32.197 31.700 0.022 0.000 0.858 125 T N 2.707 117.269 114.554 0.012 0.000 2.856 125 T HA 0.198 4.549 4.350 0.001 0.000 0.292 125 T C -0.243 174.458 174.700 0.001 0.000 0.980 125 T CA -0.253 61.842 62.100 -0.009 0.000 1.091 125 T CB 0.157 69.009 68.868 -0.027 0.000 0.936 125 T HN 0.293 nan 8.240 nan 0.000 0.503 126 D N 2.983 123.382 120.400 -0.001 0.000 2.233 126 D HA 0.320 4.960 4.640 0.001 0.000 0.240 126 D C -0.245 176.074 176.300 0.033 0.000 1.074 126 D CA -0.379 53.630 54.000 0.014 0.000 0.838 126 D CB 1.284 42.091 40.800 0.012 0.000 1.124 126 D HN 0.274 nan 8.370 nan 0.000 0.475 127 I N 2.247 122.847 120.570 0.049 0.000 2.355 127 I HA 0.135 4.306 4.170 0.001 0.000 0.288 127 I C 0.343 176.481 176.117 0.035 0.000 0.999 127 I CA -0.679 60.670 61.300 0.082 0.000 1.163 127 I CB 1.072 39.147 38.000 0.124 0.000 1.316 127 I HN 0.128 nan 8.210 nan 0.000 0.454 128 N N 9.705 128.418 118.700 0.022 0.000 2.402 128 N HA 0.215 4.955 4.740 0.001 0.000 0.252 128 N C -1.641 173.829 175.510 -0.066 0.000 1.118 128 N CA -1.762 51.281 53.050 -0.011 0.000 0.945 128 N CB 1.500 39.989 38.487 0.004 0.000 1.147 128 N HN 0.318 nan 8.380 nan 0.000 0.495 129 P HA 0.019 nan 4.420 nan 0.000 0.229 129 P C -0.804 176.412 177.300 -0.140 0.000 1.160 129 P CA 0.651 63.682 63.100 -0.115 0.000 0.777 129 P CB 0.464 32.121 31.700 -0.071 0.000 0.814 130 N N -1.075 117.563 118.700 -0.103 0.000 2.519 130 N HA 0.344 5.084 4.740 0.001 0.000 0.291 130 N C -1.908 173.565 175.510 -0.062 0.000 1.107 130 N CA -0.413 52.582 53.050 -0.092 0.000 0.904 130 N CB 2.411 40.861 38.487 -0.061 0.000 1.500 130 N HN -0.350 nan 8.380 nan 0.000 0.510 131 V N 3.298 123.172 119.914 -0.066 0.000 2.525 131 V HA 0.443 4.564 4.120 0.001 0.000 0.299 131 V C -0.258 175.838 176.094 0.002 0.000 1.034 131 V CA -0.671 61.622 62.300 -0.012 0.000 0.863 131 V CB 1.673 33.505 31.823 0.015 0.000 0.999 131 V HN 0.573 nan 8.190 nan 0.000 0.423 132 I N 5.546 126.129 120.570 0.022 0.000 2.421 132 I HA 0.090 4.260 4.170 0.001 0.000 0.291 132 I C 0.746 176.902 176.117 0.066 0.000 1.089 132 I CA -0.043 61.277 61.300 0.034 0.000 1.354 132 I CB 0.918 38.934 38.000 0.025 0.000 1.413 132 I HN 0.502 nan 8.210 nan 0.000 0.513 133 L N 6.396 127.671 121.223 0.087 0.000 2.298 133 L HA 0.358 4.699 4.340 0.001 0.000 0.209 133 L C 0.872 177.796 176.870 0.090 0.000 1.084 133 L CA 0.733 55.648 54.840 0.125 0.000 0.816 133 L CB -0.475 41.694 42.059 0.183 0.000 0.967 133 L HN 0.720 nan 8.230 nan 0.000 0.460 134 A N -1.002 121.858 122.820 0.067 0.000 2.572 134 A HA 0.714 5.035 4.320 0.001 0.000 0.295 134 A C -1.103 176.502 177.584 0.036 0.000 1.072 134 A CA -0.385 51.680 52.037 0.047 0.000 0.691 134 A CB 1.676 20.700 19.000 0.041 0.000 1.291 134 A HN 0.039 nan 8.150 nan 0.000 0.404 135 Q N 1.029 120.846 119.800 0.028 0.000 2.281 135 Q HA 0.451 4.791 4.340 0.001 0.000 0.263 135 Q C -2.198 173.814 176.000 0.020 0.000 0.989 135 Q CA -0.485 55.331 55.803 0.023 0.000 0.852 135 Q CB 1.884 30.634 28.738 0.020 0.000 1.337 135 Q HN 0.766 nan 8.270 nan 0.000 0.418 136 D N 2.699 123.111 120.400 0.019 0.000 2.787 136 D HA 0.345 4.986 4.640 0.001 0.000 0.246 136 D C -1.106 175.206 176.300 0.020 0.000 1.150 136 D CA -0.295 53.718 54.000 0.021 0.000 0.864 136 D CB 2.416 43.230 40.800 0.023 0.000 1.481 136 D HN 0.386 nan 8.370 nan 0.000 0.509 137 T N 2.015 116.582 114.554 0.022 0.000 2.771 137 T HA 0.482 4.832 4.350 0.001 0.000 0.281 137 T C 0.225 174.945 174.700 0.034 0.000 0.982 137 T CA -0.732 61.381 62.100 0.021 0.000 0.978 137 T CB 0.778 69.656 68.868 0.016 0.000 0.930 137 T HN 0.238 nan 8.240 nan 0.000 0.447 138 L N 1.722 122.969 121.223 0.040 0.000 2.313 138 L HA 0.860 5.201 4.340 0.001 0.000 0.283 138 L C -0.205 176.710 176.870 0.074 0.000 1.013 138 L CA -0.647 54.238 54.840 0.075 0.000 0.816 138 L CB 1.754 43.878 42.059 0.110 0.000 1.236 138 L HN 0.547 nan 8.230 nan 0.000 0.419 139 T N 2.370 116.987 114.554 0.104 0.000 2.895 139 T HA 0.339 4.689 4.350 0.001 0.000 0.283 139 T C -0.759 174.040 174.700 0.165 0.000 1.014 139 T CA -0.563 61.589 62.100 0.087 0.000 1.037 139 T CB 1.287 70.190 68.868 0.058 0.000 1.006 139 T HN 0.908 nan 8.240 nan 0.000 0.468 140 N N 3.080 121.845 118.700 0.107 0.000 2.491 140 N HA 0.283 5.023 4.740 0.001 0.000 0.274 140 N C -0.022 175.548 175.510 0.101 0.000 1.023 140 N CA -0.630 52.527 53.050 0.178 0.000 0.902 140 N CB 0.578 39.080 38.487 0.024 0.000 1.267 140 N HN 0.752 nan 8.380 nan 0.000 0.503 141 N N 2.015 120.781 118.700 0.111 0.000 2.401 141 N HA 0.023 4.763 4.740 0.001 0.000 0.264 141 N C -0.093 175.457 175.510 0.067 0.000 1.238 141 N CA -0.368 52.723 53.050 0.067 0.000 0.889 141 N CB 0.691 39.207 38.487 0.048 0.000 1.196 141 N HN 0.463 nan 8.380 nan 0.000 0.511 142 T N -1.775 112.836 114.554 0.096 0.000 2.910 142 T HA 0.330 4.680 4.350 0.001 0.000 0.279 142 T C 0.758 175.497 174.700 0.065 0.000 0.989 142 T CA -0.447 61.702 62.100 0.082 0.000 0.968 142 T CB 1.231 70.163 68.868 0.106 0.000 1.135 142 T HN -0.185 nan 8.240 nan 0.000 0.562 143 N N 0.316 119.047 118.700 0.053 0.000 2.412 143 N HA 0.152 4.892 4.740 0.001 0.000 0.184 143 N C -0.226 175.307 175.510 0.038 0.000 1.101 143 N CA 0.326 53.398 53.050 0.037 0.000 0.881 143 N CB 0.074 38.577 38.487 0.027 0.000 0.969 143 N HN 0.570 nan 8.380 nan 0.000 0.459 144 E N 0.245 120.481 120.200 0.060 0.000 2.238 144 E HA 0.399 4.749 4.350 0.001 0.000 0.267 144 E C -2.609 174.035 176.600 0.074 0.000 0.887 144 E CA -2.220 54.215 56.400 0.059 0.000 0.769 144 E CB 1.777 31.515 29.700 0.063 0.000 1.187 144 E HN -0.076 nan 8.360 nan 0.000 0.416 145 P HA 0.111 nan 4.420 nan 0.000 0.268 145 P C -0.679 176.649 177.300 0.046 0.000 1.204 145 P CA 0.090 63.171 63.100 -0.032 0.000 0.768 145 P CB 0.055 31.725 31.700 -0.049 0.000 0.842 146 F N -0.551 119.399 119.950 0.000 0.000 2.579 146 F HA 0.790 5.318 4.527 0.001 0.000 0.324 146 F C -0.299 175.501 175.800 -0.000 0.000 1.058 146 F CA -1.017 56.983 58.000 0.000 0.000 0.944 146 F CB 1.570 40.570 39.000 0.000 0.000 1.245 146 F HN 0.137 nan 8.300 nan 0.000 0.477 147 T N 1.314 116.058 114.554 0.316 0.000 2.807 147 T HA 0.583 4.934 4.350 0.001 0.000 0.279 147 T C -1.030 173.821 174.700 0.251 0.000 0.993 147 T CA -0.128 62.088 62.100 0.192 0.000 0.970 147 T CB 1.152 70.075 68.868 0.092 0.000 0.950 147 T HN 1.047 nan 8.240 nan 0.000 0.441 148 T N 2.684 117.364 114.554 0.211 0.000 2.889 148 T HA 0.587 4.938 4.350 0.001 0.000 0.315 148 T C -1.258 173.502 174.700 0.100 0.000 1.291 148 T CA -0.425 61.774 62.100 0.165 0.000 1.028 148 T CB 1.777 70.781 68.868 0.227 0.000 1.235 148 T HN 0.592 nan 8.240 nan 0.000 0.491 149 T N 3.859 118.452 114.554 0.065 0.000 2.770 149 T HA 0.659 5.009 4.350 0.001 0.000 0.283 149 T C -0.076 174.647 174.700 0.038 0.000 0.988 149 T CA -0.470 61.656 62.100 0.044 0.000 0.957 149 T CB 0.037 68.923 68.868 0.029 0.000 0.930 149 T HN 0.643 nan 8.240 nan 0.000 0.443 150 I N -0.113 120.479 120.570 0.037 0.000 2.797 150 I HA 0.793 4.964 4.170 0.001 0.000 0.307 150 I C -0.368 175.761 176.117 0.019 0.000 1.033 150 I CA -0.798 60.520 61.300 0.030 0.000 1.071 150 I CB 2.201 40.224 38.000 0.038 0.000 1.255 150 I HN 0.289 nan 8.210 nan 0.000 0.445 151 T N 5.063 119.625 114.554 0.013 0.000 2.771 151 T HA 0.564 4.914 4.350 0.001 0.000 0.281 151 T C -0.514 174.190 174.700 0.007 0.000 0.982 151 T CA -0.209 61.895 62.100 0.006 0.000 0.978 151 T CB 1.188 70.057 68.868 0.001 0.000 0.930 151 T HN 0.568 nan 8.240 nan 0.000 0.447 152 I N 2.669 123.242 120.570 0.005 0.000 2.441 152 I HA 0.585 4.756 4.170 0.001 0.000 0.295 152 I C -0.734 175.382 176.117 -0.002 0.000 0.994 152 I CA -0.149 61.156 61.300 0.007 0.000 1.144 152 I CB 1.494 39.502 38.000 0.013 0.000 1.314 152 I HN 0.527 nan 8.210 nan 0.000 0.445 153 T N 5.404 119.959 114.554 0.001 0.000 2.928 153 T HA 0.670 5.021 4.350 0.001 0.000 0.296 153 T C -0.342 174.362 174.700 0.007 0.000 1.000 153 T CA -0.619 61.476 62.100 -0.008 0.000 0.989 153 T CB 1.555 70.418 68.868 -0.009 0.000 1.005 153 T HN 0.813 nan 8.240 nan 0.000 0.442 154 G N 0.611 109.413 108.800 0.004 0.000 2.569 154 G HA2 0.720 4.681 3.960 0.001 0.000 0.300 154 G HA3 0.720 4.681 3.960 0.001 0.000 0.300 154 G C -1.341 173.587 174.900 0.046 0.000 1.269 154 G CA -0.756 44.370 45.100 0.043 0.000 0.959 154 G HN 0.712 nan 8.290 nan 0.000 0.478 155 S N -0.753 115.008 115.700 0.103 0.000 2.546 155 S HA 0.732 5.203 4.470 0.001 0.000 0.272 155 S C -2.005 172.725 174.600 0.217 0.000 1.140 155 S CA -0.639 57.630 58.200 0.116 0.000 0.920 155 S CB 1.082 64.317 63.200 0.059 0.000 1.083 155 S HN 0.776 nan 8.310 nan 0.000 0.476 156 F N 2.798 122.791 119.950 0.071 0.000 2.574 156 F HA 0.522 5.049 4.527 0.001 0.000 0.313 156 F C -0.424 175.423 175.800 0.079 0.000 1.130 156 F CA -0.250 57.806 58.000 0.094 0.000 0.936 156 F CB 2.094 41.190 39.000 0.159 0.000 1.219 156 F HN 0.466 nan 8.300 nan 0.000 0.445 157 T N 5.502 119.903 114.554 -0.254 0.000 2.811 157 T HA 0.243 4.594 4.350 0.001 0.000 0.309 157 T C -0.272 174.386 174.700 -0.069 0.000 1.005 157 T CA -0.632 61.404 62.100 -0.106 0.000 0.955 157 T CB -0.212 68.578 68.868 -0.130 0.000 0.970 157 T HN 0.386 nan 8.240 nan 0.000 0.496 158 N N 3.209 122.039 118.700 0.218 0.000 2.492 158 N HA 0.235 4.975 4.740 0.001 0.000 0.260 158 N C 0.443 176.033 175.510 0.133 0.000 1.215 158 N CA 0.030 53.242 53.050 0.268 0.000 0.923 158 N CB 0.887 39.526 38.487 0.252 0.000 1.092 158 N HN 0.667 nan 8.380 nan 0.000 0.448 159 T N -2.738 111.895 114.554 0.130 0.000 2.893 159 T HA 0.566 4.916 4.350 0.001 0.000 0.291 159 T C -0.420 174.361 174.700 0.134 0.000 1.028 159 T CA -0.891 61.273 62.100 0.107 0.000 0.995 159 T CB 1.772 70.685 68.868 0.075 0.000 1.051 159 T HN 0.204 nan 8.240 nan 0.000 0.470 160 S N 0.761 116.575 115.700 0.189 0.000 2.647 160 S HA 0.666 5.136 4.470 0.001 0.000 0.300 160 S C -0.962 173.897 174.600 0.432 0.000 1.129 160 S CA -0.497 57.886 58.200 0.305 0.000 1.029 160 S CB 1.069 64.459 63.200 0.316 0.000 1.007 160 S HN 0.868 nan 8.310 nan 0.000 0.484 161 T N 3.522 118.246 114.554 0.283 0.000 2.812 161 T HA 0.482 4.832 4.350 0.001 0.000 0.282 161 T C -0.915 173.719 174.700 -0.110 0.000 0.990 161 T CA -0.412 61.742 62.100 0.090 0.000 0.960 161 T CB 1.489 70.391 68.868 0.057 0.000 0.948 161 T HN 0.460 nan 8.240 nan 0.000 0.438 162 V N 3.447 123.037 119.914 -0.540 0.000 2.483 162 V HA 0.803 4.923 4.120 0.001 0.000 0.295 162 V C -0.182 175.790 176.094 -0.203 0.000 1.035 162 V CA -0.037 61.983 62.300 -0.468 0.000 0.896 162 V CB 1.871 33.092 31.823 -1.004 0.000 0.986 162 V HN 0.947 nan 8.190 nan 0.000 0.447 163 T N 4.351 118.873 114.554 -0.053 0.000 2.900 163 T HA 0.793 5.143 4.350 0.001 0.000 0.295 163 T C -0.730 173.963 174.700 -0.012 0.000 1.044 163 T CA 0.121 62.197 62.100 -0.038 0.000 0.995 163 T CB 1.489 70.327 68.868 -0.050 0.000 1.072 163 T HN 1.172 nan 8.240 nan 0.000 0.473 164 S N 1.712 117.413 115.700 0.001 0.000 2.596 164 S HA 0.925 5.395 4.470 0.001 0.000 0.270 164 S C -0.865 173.739 174.600 0.006 0.000 1.155 164 S CA -0.437 57.767 58.200 0.007 0.000 0.827 164 S CB 1.609 64.902 63.200 0.155 0.000 1.130 164 S HN 1.416 nan 8.310 nan 0.000 0.467 165 S N -0.206 115.498 115.700 0.006 0.000 2.655 165 S HA 0.820 5.290 4.470 0.001 0.000 0.266 165 S C -0.738 173.906 174.600 0.073 0.000 1.149 165 S CA -0.324 57.904 58.200 0.046 0.000 0.818 165 S CB 0.837 64.051 63.200 0.023 0.000 1.130 165 S HN 1.807 nan 8.310 nan 0.000 0.476 166 T N -1.801 112.833 114.554 0.135 0.000 2.932 166 T HA 0.608 4.959 4.350 0.001 0.000 0.289 166 T C 1.323 176.110 174.700 0.145 0.000 1.039 166 T CA 0.001 62.214 62.100 0.187 0.000 1.024 166 T CB 1.041 70.144 68.868 0.391 0.000 1.090 166 T HN 1.228 nan 8.240 nan 0.000 0.496 167 T N -1.852 112.787 114.554 0.142 0.000 3.007 167 T HA -0.023 4.327 4.350 0.001 0.000 0.270 167 T C 1.497 176.245 174.700 0.080 0.000 1.107 167 T CA 1.327 63.483 62.100 0.093 0.000 1.118 167 T CB -0.765 68.150 68.868 0.079 0.000 0.889 167 T HN 0.936 nan 8.240 nan 0.000 0.506 168 T N -3.641 110.975 114.554 0.104 0.000 3.087 168 T HA 0.543 4.893 4.350 0.001 0.000 0.283 168 T C 1.382 176.044 174.700 -0.064 0.000 0.956 168 T CA 0.279 62.380 62.100 0.002 0.000 0.894 168 T CB 0.226 69.063 68.868 -0.052 0.000 1.160 168 T HN 0.973 nan 8.240 nan 0.000 0.532 169 G N 1.421 110.240 108.800 0.031 0.000 2.164 169 G HA2 -0.153 3.807 3.960 0.001 0.000 0.212 169 G HA3 -0.153 3.807 3.960 0.001 0.000 0.212 169 G C -0.165 174.740 174.900 0.009 0.000 1.031 169 G CA -0.662 44.456 45.100 0.029 0.000 0.730 169 G HN 0.489 nan 8.290 nan 0.000 0.501 170 F N 0.140 120.133 119.950 0.071 0.000 2.633 170 F HA 0.324 4.851 4.527 0.001 0.000 0.338 170 F C 1.579 177.380 175.800 0.001 0.000 1.206 170 F CA 0.801 58.803 58.000 0.004 0.000 1.378 170 F CB 0.562 39.583 39.000 0.034 0.000 1.116 170 F HN -0.015 nan 8.300 nan 0.000 0.615 171 K N 2.682 123.126 120.400 0.074 0.000 2.682 171 K HA 0.249 4.569 4.320 0.001 0.000 0.189 171 K C -1.291 175.292 176.600 -0.029 0.000 1.062 171 K CA -0.344 55.971 56.287 0.047 0.000 0.997 171 K CB 0.271 32.782 32.500 0.017 0.000 1.405 171 K HN 0.293 nan 8.250 nan 0.000 0.588 172 F N 0.143 120.168 119.950 0.124 0.000 2.495 172 F HA 0.019 4.546 4.527 0.001 0.000 0.365 172 F C 1.854 177.687 175.800 0.055 0.000 1.090 172 F CA 0.452 58.498 58.000 0.076 0.000 1.235 172 F CB 1.243 40.273 39.000 0.050 0.000 1.119 172 F HN 0.254 nan 8.300 nan 0.000 0.562 173 T N 0.805 115.480 114.554 0.201 0.000 3.031 173 T HA -0.015 4.335 4.350 0.001 0.000 0.254 173 T C 0.716 175.490 174.700 0.124 0.000 1.060 173 T CA 0.407 62.582 62.100 0.125 0.000 1.135 173 T CB 0.057 68.966 68.868 0.069 0.000 0.896 173 T HN 0.435 nan 8.240 nan 0.000 0.472 174 S N 2.460 118.253 115.700 0.156 0.000 2.564 174 S HA 0.244 4.715 4.470 0.001 0.000 0.278 174 S C 0.137 174.778 174.600 0.068 0.000 1.333 174 S CA -0.553 57.704 58.200 0.095 0.000 1.048 174 S CB 0.612 63.863 63.200 0.085 0.000 0.900 174 S HN 0.183 nan 8.310 nan 0.000 0.505 175 K N 1.552 121.975 120.400 0.038 0.000 2.270 175 K HA 0.240 4.560 4.320 0.001 0.000 0.276 175 K C -0.362 176.230 176.600 -0.013 0.000 1.023 175 K CA -0.568 55.733 56.287 0.024 0.000 0.955 175 K CB 0.554 33.073 32.500 0.031 0.000 0.975 175 K HN 0.434 nan 8.250 nan 0.000 0.471 176 L N 1.418 122.623 121.223 -0.029 0.000 2.292 176 L HA 0.145 4.485 4.340 0.001 0.000 0.284 176 L C 0.074 176.917 176.870 -0.045 0.000 1.065 176 L CA 0.218 55.014 54.840 -0.073 0.000 0.806 176 L CB 1.495 43.493 42.059 -0.103 0.000 1.175 176 L HN 0.599 nan 8.230 nan 0.000 0.431 177 S N 6.324 121.989 115.700 -0.058 0.000 2.439 177 S HA 0.541 5.011 4.470 0.001 0.000 0.282 177 S C -0.453 174.112 174.600 -0.058 0.000 1.170 177 S CA -0.722 57.459 58.200 -0.032 0.000 1.054 177 S CB -0.117 63.064 63.200 -0.032 0.000 0.956 177 S HN 0.473 nan 8.310 nan 0.000 0.490 178 I N 5.108 125.671 120.570 -0.013 0.000 2.389 178 I HA 0.464 4.635 4.170 0.001 0.000 0.288 178 I C -0.232 175.909 176.117 0.039 0.000 0.999 178 I CA -0.542 60.744 61.300 -0.023 0.000 1.129 178 I CB 1.509 39.456 38.000 -0.088 0.000 1.288 178 I HN 0.670 nan 8.210 nan 0.000 0.444 179 K N 4.854 125.237 120.400 -0.029 0.000 2.443 179 K HA 0.618 4.938 4.320 0.001 0.000 0.252 179 K C -0.876 175.484 176.600 -0.399 0.000 0.933 179 K CA -0.864 55.333 56.287 -0.150 0.000 0.792 179 K CB 2.748 35.166 32.500 -0.137 0.000 1.185 179 K HN 0.311 nan 8.250 nan 0.000 0.425 180 K N 1.466 121.633 120.400 -0.388 0.000 2.535 180 K HA 0.325 4.645 4.320 0.001 0.000 0.251 180 K C -1.726 174.566 176.600 -0.515 0.000 0.942 180 K CA -0.614 55.302 56.287 -0.618 0.000 0.798 180 K CB 1.752 33.778 32.500 -0.791 0.000 1.267 180 K HN 0.294 nan 8.250 nan 0.000 0.434 181 V N 5.727 125.366 119.914 -0.458 0.000 2.348 181 V HA 0.446 4.566 4.120 0.001 0.000 0.270 181 V C -0.441 175.464 176.094 -0.315 0.000 1.037 181 V CA -0.453 61.672 62.300 -0.292 0.000 0.872 181 V CB -0.068 31.649 31.823 -0.176 0.000 1.002 181 V HN 0.605 nan 8.190 nan 0.000 0.464 182 F N 2.105 122.016 119.950 -0.064 0.000 2.384 182 F HA 0.280 4.808 4.527 0.000 0.000 0.338 182 F C 1.625 177.378 175.800 -0.078 0.000 1.103 182 F CA -0.111 57.852 58.000 -0.061 0.000 1.157 182 F CB 1.126 40.099 39.000 -0.045 0.000 1.167 182 F HN 0.540 nan 8.300 nan 0.000 0.529 183 E N 2.055 122.326 120.200 0.118 0.000 2.049 183 E HA -0.215 4.135 4.350 0.001 0.000 0.198 183 E C 1.829 178.394 176.600 -0.058 0.000 1.007 183 E CA 1.950 58.352 56.400 0.003 0.000 0.809 183 E CB 0.053 29.735 29.700 -0.030 0.000 0.749 183 E HN 0.679 nan 8.360 nan 0.000 0.450 184 I N -0.614 119.881 120.570 -0.126 0.000 2.385 184 I HA -0.029 4.141 4.170 0.001 0.000 0.244 184 I C 2.486 178.529 176.117 -0.124 0.000 1.089 184 I CA 0.869 62.010 61.300 -0.265 0.000 1.410 184 I CB -0.287 37.347 38.000 -0.610 0.000 1.117 184 I HN 0.095 nan 8.210 nan 0.000 0.429 185 G N 0.273 109.043 108.800 -0.050 0.000 2.598 185 G HA2 0.258 4.219 3.960 0.001 0.000 0.215 185 G HA3 0.258 4.219 3.960 0.001 0.000 0.215 185 G C 1.045 176.009 174.900 0.106 0.000 1.131 185 G CA 0.615 45.735 45.100 0.033 0.000 0.785 185 G HN 0.628 nan 8.290 nan 0.000 0.539 186 G N 0.266 109.131 108.800 0.108 0.000 2.562 186 G HA2 -0.247 3.713 3.960 0.001 0.000 0.250 186 G HA3 -0.247 3.713 3.960 0.001 0.000 0.250 186 G C -0.239 174.700 174.900 0.066 0.000 1.269 186 G CA -0.100 45.040 45.100 0.067 0.000 0.919 186 G HN 0.552 nan 8.290 nan 0.000 0.574 187 E N -0.411 119.794 120.200 0.008 0.000 2.217 187 E HA 0.438 4.788 4.350 0.001 0.000 0.279 187 E C -0.044 176.536 176.600 -0.033 0.000 1.068 187 E CA -0.319 56.056 56.400 -0.042 0.000 0.882 187 E CB 2.046 31.713 29.700 -0.056 0.000 1.039 187 E HN 0.642 nan 8.360 nan 0.000 0.418 188 V N 2.811 122.693 119.914 -0.053 0.000 2.581 188 V HA 0.581 4.701 4.120 0.001 0.000 0.303 188 V C -0.878 175.141 176.094 -0.125 0.000 1.041 188 V CA -0.315 61.953 62.300 -0.054 0.000 0.907 188 V CB 2.061 33.966 31.823 0.137 0.000 0.994 188 V HN 0.634 nan 8.190 nan 0.000 0.442 189 S N 5.350 120.896 115.700 -0.256 0.000 2.572 189 S HA 0.785 5.255 4.470 0.001 0.000 0.274 189 S C -1.544 172.816 174.600 -0.400 0.000 1.150 189 S CA -0.366 57.707 58.200 -0.211 0.000 0.944 189 S CB 0.948 64.053 63.200 -0.159 0.000 1.071 189 S HN 0.563 nan 8.310 nan 0.000 0.479 190 F N 1.774 121.715 119.950 -0.015 0.000 2.588 190 F HA 0.647 5.174 4.527 0.000 0.000 0.314 190 F C 0.339 176.128 175.800 -0.018 0.000 1.069 190 F CA -0.703 57.295 58.000 -0.002 0.000 0.931 190 F CB 2.418 41.428 39.000 0.018 0.000 1.260 190 F HN 0.477 nan 8.300 nan 0.000 0.465 191 S N 1.593 117.418 115.700 0.208 0.000 2.718 191 S HA 0.501 4.972 4.470 0.001 0.000 0.294 191 S C -0.918 173.757 174.600 0.125 0.000 1.157 191 S CA -0.275 57.992 58.200 0.113 0.000 1.121 191 S CB 0.753 63.990 63.200 0.061 0.000 1.015 191 S HN 0.717 nan 8.310 nan 0.000 0.479 192 T N 3.132 117.742 114.554 0.094 0.000 2.893 192 T HA 0.549 4.900 4.350 0.001 0.000 0.291 192 T C -0.446 174.284 174.700 0.051 0.000 1.028 192 T CA -0.269 61.875 62.100 0.074 0.000 0.995 192 T CB 1.384 70.273 68.868 0.034 0.000 1.051 192 T HN 0.482 nan 8.240 nan 0.000 0.470 193 T N 4.965 119.552 114.554 0.056 0.000 2.779 193 T HA 0.343 4.693 4.350 0.001 0.000 0.296 193 T C 0.622 175.362 174.700 0.067 0.000 0.938 193 T CA -0.168 61.971 62.100 0.065 0.000 1.119 193 T CB -0.284 68.624 68.868 0.067 0.000 0.891 193 T HN 0.479 nan 8.240 nan 0.000 0.526 194 I N 3.056 123.673 120.570 0.080 0.000 2.741 194 I HA 0.216 4.387 4.170 0.001 0.000 0.288 194 I C 1.553 177.734 176.117 0.107 0.000 1.192 194 I CA 0.901 62.253 61.300 0.088 0.000 1.426 194 I CB 0.177 38.227 38.000 0.083 0.000 1.367 194 I HN 0.986 nan 8.210 nan 0.000 0.563 195 G N 3.597 112.447 108.800 0.084 0.000 2.238 195 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 195 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 195 G C 0.307 175.236 174.900 0.048 0.000 0.996 195 G CA 0.094 45.238 45.100 0.073 0.000 0.632 195 G HN 0.783 nan 8.290 nan 0.000 0.503 196 T N -1.238 113.341 114.554 0.042 0.000 2.923 196 T HA 0.759 5.109 4.350 0.001 0.000 0.281 196 T C -0.023 174.680 174.700 0.005 0.000 0.995 196 T CA 0.324 62.440 62.100 0.027 0.000 0.985 196 T CB 2.175 71.063 68.868 0.033 0.000 1.114 196 T HN 0.549 nan 8.240 nan 0.000 0.548 197 S N 0.893 116.592 115.700 -0.003 0.000 2.482 197 S HA 0.599 5.069 4.470 0.001 0.000 0.303 197 S C -0.846 173.742 174.600 -0.021 0.000 1.091 197 S CA -0.925 57.259 58.200 -0.026 0.000 1.057 197 S CB 1.046 64.237 63.200 -0.015 0.000 1.031 197 S HN 0.913 nan 8.310 nan 0.000 0.485 198 E N 0.465 120.628 120.200 -0.061 0.000 2.366 198 E HA 0.620 4.970 4.350 0.001 0.000 0.278 198 E C -1.634 174.992 176.600 0.044 0.000 0.923 198 E CA -0.921 55.484 56.400 0.008 0.000 0.761 198 E CB 1.582 31.322 29.700 0.067 0.000 1.231 198 E HN 0.344 nan 8.360 nan 0.000 0.443 199 T N 1.949 116.583 114.554 0.134 0.000 2.824 199 T HA 0.488 4.838 4.350 0.001 0.000 0.282 199 T C -0.452 174.380 174.700 0.221 0.000 0.993 199 T CA -0.680 61.535 62.100 0.192 0.000 0.967 199 T CB 1.480 70.413 68.868 0.109 0.000 0.960 199 T HN 0.617 nan 8.240 nan 0.000 0.441 200 T N -0.157 114.561 114.554 0.274 0.000 2.925 200 T HA 0.811 5.161 4.350 0.001 0.000 0.285 200 T C 0.006 174.766 174.700 0.100 0.000 1.021 200 T CA -0.853 61.331 62.100 0.140 0.000 1.042 200 T CB 1.559 70.456 68.868 0.049 0.000 1.037 200 T HN 0.650 nan 8.240 nan 0.000 0.481 201 T N -0.607 113.983 114.554 0.061 0.000 2.893 201 T HA 0.702 5.053 4.350 0.001 0.000 0.291 201 T C -1.108 173.617 174.700 0.042 0.000 1.028 201 T CA -0.881 61.250 62.100 0.051 0.000 0.995 201 T CB 1.869 70.758 68.868 0.034 0.000 1.051 201 T HN 0.761 nan 8.240 nan 0.000 0.470 202 E N 1.013 121.247 120.200 0.057 0.000 2.292 202 E HA 0.481 4.832 4.350 0.001 0.000 0.272 202 E C -1.119 175.530 176.600 0.081 0.000 0.881 202 E CA -0.966 55.470 56.400 0.059 0.000 0.754 202 E CB 2.370 32.107 29.700 0.062 0.000 1.201 202 E HN 0.657 nan 8.360 nan 0.000 0.425 203 T N 2.806 117.399 114.554 0.066 0.000 2.758 203 T HA 0.406 4.757 4.350 0.001 0.000 0.285 203 T C -0.270 174.481 174.700 0.086 0.000 0.981 203 T CA -0.432 61.715 62.100 0.078 0.000 0.965 203 T CB 0.420 69.313 68.868 0.042 0.000 0.927 203 T HN 0.346 nan 8.240 nan 0.000 0.448 204 I N 3.358 124.008 120.570 0.133 0.000 2.336 204 I HA 0.428 4.598 4.170 0.001 0.000 0.292 204 I C -0.510 175.633 176.117 0.044 0.000 0.991 204 I CA -0.228 61.125 61.300 0.089 0.000 1.227 204 I CB 0.998 39.079 38.000 0.135 0.000 1.366 204 I HN 0.511 nan 8.210 nan 0.000 0.466 205 T N 6.674 121.213 114.554 -0.026 0.000 2.792 205 T HA 0.493 4.843 4.350 0.001 0.000 0.280 205 T C -0.659 173.959 174.700 -0.137 0.000 0.990 205 T CA -0.440 61.628 62.100 -0.054 0.000 0.960 205 T CB 1.667 70.520 68.868 -0.025 0.000 0.939 205 T HN 0.280 nan 8.240 nan 0.000 0.439 206 V N 2.991 122.789 119.914 -0.193 0.000 2.444 206 V HA 0.571 4.691 4.120 0.001 0.000 0.294 206 V C -0.226 175.778 176.094 -0.151 0.000 1.022 206 V CA -0.691 61.443 62.300 -0.276 0.000 0.850 206 V CB 1.953 33.414 31.823 -0.603 0.000 0.992 206 V HN 0.954 nan 8.190 nan 0.000 0.426 207 S N 4.700 120.334 115.700 -0.110 0.000 2.482 207 S HA 0.689 5.159 4.470 0.001 0.000 0.303 207 S C -0.723 173.847 174.600 -0.051 0.000 1.091 207 S CA -0.922 57.241 58.200 -0.062 0.000 1.057 207 S CB 1.499 64.674 63.200 -0.042 0.000 1.031 207 S HN 0.678 nan 8.310 nan 0.000 0.485 208 K N 1.629 122.011 120.400 -0.030 0.000 2.482 208 K HA 0.408 4.728 4.320 0.001 0.000 0.251 208 K C -0.652 175.945 176.600 -0.005 0.000 0.936 208 K CA -0.639 55.638 56.287 -0.016 0.000 0.791 208 K CB 1.993 34.488 32.500 -0.008 0.000 1.213 208 K HN 0.709 nan 8.250 nan 0.000 0.428 209 S N 0.711 116.410 115.700 -0.002 0.000 2.565 209 S HA 0.459 4.930 4.470 0.001 0.000 0.276 209 S C 0.056 174.661 174.600 0.008 0.000 1.326 209 S CA -0.568 57.635 58.200 0.004 0.000 1.045 209 S CB 0.735 63.938 63.200 0.004 0.000 0.918 209 S HN 0.281 nan 8.310 nan 0.000 0.505 210 V N 2.415 122.337 119.914 0.013 0.000 2.668 210 V HA 0.433 4.553 4.120 0.001 0.000 0.304 210 V C -0.226 175.880 176.094 0.020 0.000 1.071 210 V CA -0.780 61.529 62.300 0.015 0.000 0.894 210 V CB 1.878 33.710 31.823 0.014 0.000 1.008 210 V HN 1.012 nan 8.190 nan 0.000 0.425 211 T N 4.132 118.697 114.554 0.018 0.000 2.744 211 T HA 0.603 4.953 4.350 0.001 0.000 0.291 211 T C -0.469 174.242 174.700 0.017 0.000 0.957 211 T CA -0.324 61.790 62.100 0.024 0.000 1.002 211 T CB 1.482 70.362 68.868 0.021 0.000 0.919 211 T HN 0.724 nan 8.240 nan 0.000 0.468 212 V N 3.695 123.623 119.914 0.022 0.000 2.686 212 V HA 0.616 4.736 4.120 0.001 0.000 0.306 212 V C -0.547 175.531 176.094 -0.026 0.000 1.065 212 V CA -0.437 61.861 62.300 -0.004 0.000 0.894 212 V CB 2.273 34.091 31.823 -0.009 0.000 1.004 212 V HN 0.878 nan 8.190 nan 0.000 0.424 213 T N 6.262 120.782 114.554 -0.057 0.000 2.767 213 T HA 0.522 4.872 4.350 0.001 0.000 0.288 213 T C -0.548 174.041 174.700 -0.186 0.000 0.963 213 T CA -0.068 61.967 62.100 -0.108 0.000 1.019 213 T CB 1.275 70.104 68.868 -0.065 0.000 0.923 213 T HN 0.958 nan 8.240 nan 0.000 0.468 214 V N 6.582 126.279 119.914 -0.361 0.000 2.487 214 V HA 0.531 4.651 4.120 0.001 0.000 0.298 214 V C -2.540 173.340 176.094 -0.357 0.000 1.028 214 V CA -2.618 59.456 62.300 -0.376 0.000 0.860 214 V CB 1.751 33.299 31.823 -0.459 0.000 0.991 214 V HN 0.596 nan 8.190 nan 0.000 0.427 215 P HA 0.157 nan 4.420 nan 0.000 0.272 215 P C 0.584 177.811 177.300 -0.121 0.000 1.248 215 P CA 0.619 63.640 63.100 -0.131 0.000 0.799 215 P CB 0.608 32.259 31.700 -0.083 0.000 0.997 216 A N 0.868 123.653 122.820 -0.058 0.000 1.969 216 A HA -0.186 4.134 4.320 0.001 0.000 0.218 216 A C 1.411 178.989 177.584 -0.009 0.000 1.169 216 A CA 1.463 53.490 52.037 -0.017 0.000 0.635 216 A CB -0.954 18.048 19.000 0.004 0.000 0.810 216 A HN 0.713 nan 8.150 nan 0.000 0.445 217 Q N -0.055 119.732 119.800 -0.021 0.000 2.186 217 Q HA 0.330 4.670 4.340 0.001 0.000 0.241 217 Q C -0.180 175.810 176.000 -0.016 0.000 0.849 217 Q CA 0.250 56.047 55.803 -0.010 0.000 1.053 217 Q CB 0.025 28.758 28.738 -0.008 0.000 1.146 217 Q HN 0.528 nan 8.270 nan 0.000 0.475 218 S N 0.366 116.049 115.700 -0.029 0.000 2.656 218 S HA 0.728 5.198 4.470 0.001 0.000 0.273 218 S C -0.960 173.617 174.600 -0.038 0.000 1.168 218 S CA -1.216 56.963 58.200 -0.034 0.000 0.817 218 S CB 1.679 64.851 63.200 -0.047 0.000 1.146 218 S HN 0.456 nan 8.310 nan 0.000 0.475 219 R N 0.110 120.592 120.500 -0.030 0.000 2.778 219 R HA 0.789 5.129 4.340 0.001 0.000 0.277 219 R C -0.971 175.308 176.300 -0.036 0.000 0.977 219 R CA -1.051 55.034 56.100 -0.024 0.000 0.950 219 R CB 1.441 31.739 30.300 -0.002 0.000 1.165 219 R HN 0.671 nan 8.270 nan 0.000 0.474 220 R N 0.719 121.197 120.500 -0.037 0.000 2.686 220 R HA 0.358 4.699 4.340 0.001 0.000 0.286 220 R C -0.996 175.296 176.300 -0.013 0.000 0.969 220 R CA -0.905 55.175 56.100 -0.033 0.000 0.898 220 R CB 2.867 33.135 30.300 -0.053 0.000 1.183 220 R HN 0.618 nan 8.270 nan 0.000 0.456 221 T N 3.556 118.105 114.554 -0.009 0.000 2.767 221 T HA 0.449 4.799 4.350 0.001 0.000 0.284 221 T C -0.085 174.615 174.700 0.000 0.000 0.973 221 T CA -0.451 61.649 62.100 -0.000 0.000 0.996 221 T CB 0.722 69.590 68.868 0.000 0.000 0.927 221 T HN 0.244 nan 8.240 nan 0.000 0.456 222 I N 3.325 123.899 120.570 0.007 0.000 2.377 222 I HA 0.375 4.545 4.170 0.001 0.000 0.293 222 I C 0.241 176.365 176.117 0.012 0.000 0.987 222 I CA -0.419 60.886 61.300 0.008 0.000 1.185 222 I CB 1.622 39.629 38.000 0.012 0.000 1.341 222 I HN 0.506 nan 8.210 nan 0.000 0.455 223 Q N 4.836 124.644 119.800 0.012 0.000 2.387 223 Q HA 0.615 4.955 4.340 0.001 0.000 0.273 223 Q C -1.351 174.664 176.000 0.024 0.000 1.089 223 Q CA -0.952 54.861 55.803 0.017 0.000 0.824 223 Q CB 3.030 31.775 28.738 0.013 0.000 1.367 223 Q HN 0.432 nan 8.270 nan 0.000 0.443 224 L N 2.826 124.071 121.223 0.036 0.000 2.294 224 L HA 0.517 4.858 4.340 0.001 0.000 0.283 224 L C -0.731 176.179 176.870 0.065 0.000 1.015 224 L CA -0.005 54.868 54.840 0.055 0.000 0.831 224 L CB 1.004 43.099 42.059 0.059 0.000 1.217 224 L HN 0.887 nan 8.230 nan 0.000 0.420 225 T N 2.002 116.586 114.554 0.049 0.000 2.949 225 T HA 0.938 5.288 4.350 0.001 0.000 0.287 225 T C -0.319 174.360 174.700 -0.036 0.000 1.034 225 T CA -0.469 61.634 62.100 0.005 0.000 1.018 225 T CB 2.480 71.326 68.868 -0.038 0.000 1.135 225 T HN 0.811 nan 8.240 nan 0.000 0.532 226 A N 0.923 123.649 122.820 -0.157 0.000 2.609 226 A HA 0.745 5.065 4.320 0.001 0.000 0.291 226 A C -1.027 176.278 177.584 -0.464 0.000 1.096 226 A CA -1.156 50.635 52.037 -0.411 0.000 0.684 226 A CB 1.302 20.001 19.000 -0.502 0.000 1.282 226 A HN 0.855 nan 8.150 nan 0.000 0.412 227 K N 0.492 120.438 120.400 -0.757 0.000 2.110 227 K HA 0.604 4.925 4.320 0.001 0.000 0.263 227 K C -1.045 175.220 176.600 -0.559 0.000 0.975 227 K CA -0.571 55.266 56.287 -0.750 0.000 0.895 227 K CB 1.123 32.875 32.500 -1.245 0.000 1.060 227 K HN 0.432 nan 8.250 nan 0.000 0.448 228 I N 1.939 122.387 120.570 -0.203 0.000 2.406 228 I HA 0.313 4.484 4.170 0.001 0.000 0.290 228 I C -0.097 176.115 176.117 0.159 0.000 0.999 228 I CA -0.967 60.313 61.300 -0.033 0.000 1.124 228 I CB 1.029 39.039 38.000 0.017 0.000 1.289 228 I HN 0.621 nan 8.210 nan 0.000 0.441 229 A N 5.967 128.911 122.820 0.206 0.000 2.304 229 A HA 0.660 4.980 4.320 0.001 0.000 0.323 229 A C -0.110 177.469 177.584 -0.008 0.000 1.195 229 A CA -0.680 51.406 52.037 0.083 0.000 0.826 229 A CB 0.744 19.663 19.000 -0.134 0.000 1.184 229 A HN 0.644 nan 8.150 nan 0.000 0.496 230 K N 2.942 123.327 120.400 -0.025 0.000 2.334 230 K HA 0.443 4.763 4.320 0.001 0.000 0.265 230 K C -0.723 175.801 176.600 -0.126 0.000 1.039 230 K CA 0.083 56.333 56.287 -0.061 0.000 0.920 230 K CB 0.512 33.002 32.500 -0.016 0.000 1.160 230 K HN 0.704 nan 8.250 nan 0.000 0.451 231 E N 1.967 122.006 120.200 -0.269 0.000 2.195 231 E HA 0.462 4.812 4.350 0.001 0.000 0.271 231 E C -1.136 175.229 176.600 -0.392 0.000 0.923 231 E CA -0.895 55.283 56.400 -0.371 0.000 0.790 231 E CB 1.882 31.188 29.700 -0.657 0.000 1.155 231 E HN 0.756 nan 8.360 nan 0.000 0.402 232 S N 0.197 115.857 115.700 -0.067 0.000 2.570 232 S HA 0.832 5.302 4.470 0.001 0.000 0.270 232 S C -1.347 173.464 174.600 0.352 0.000 1.149 232 S CA -1.024 57.269 58.200 0.155 0.000 0.837 232 S CB 1.809 65.057 63.200 0.079 0.000 1.124 232 S HN 0.569 nan 8.310 nan 0.000 0.465 233 A N 1.361 124.430 122.820 0.415 0.000 2.408 233 A HA 0.713 5.033 4.320 0.001 0.000 0.295 233 A C -1.266 176.496 177.584 0.296 0.000 1.040 233 A CA -0.713 51.529 52.037 0.341 0.000 0.707 233 A CB 0.961 20.174 19.000 0.355 0.000 1.235 233 A HN 0.752 nan 8.150 nan 0.000 0.418 234 D N 1.246 121.747 120.400 0.168 0.000 2.339 234 D HA 0.610 5.250 4.640 0.001 0.000 0.245 234 D C -0.370 175.988 176.300 0.097 0.000 1.115 234 D CA 0.814 54.831 54.000 0.029 0.000 0.917 234 D CB 0.841 41.627 40.800 -0.023 0.000 1.192 234 D HN 0.433 nan 8.370 nan 0.000 0.428 235 F N -1.563 118.346 119.950 -0.067 0.000 2.626 235 F HA 0.693 5.220 4.527 0.000 0.000 0.311 235 F C -0.611 175.074 175.800 -0.191 0.000 1.088 235 F CA -1.100 56.758 58.000 -0.238 0.000 0.949 235 F CB 1.258 39.929 39.000 -0.548 0.000 1.322 235 F HN 0.233 nan 8.300 nan 0.000 0.461 236 S N 0.842 116.562 115.700 0.034 0.000 2.596 236 S HA 0.976 5.446 4.470 0.001 0.000 0.270 236 S C -1.388 173.206 174.600 -0.010 0.000 1.155 236 S CA -0.376 57.825 58.200 0.003 0.000 0.827 236 S CB 1.452 64.629 63.200 -0.039 0.000 1.130 236 S HN 1.935 nan 8.310 nan 0.000 0.467 237 A N 1.238 124.045 122.820 -0.022 0.000 2.520 237 A HA 0.908 5.228 4.320 0.001 0.000 0.298 237 A C -3.312 174.240 177.584 -0.053 0.000 1.051 237 A CA -1.712 50.292 52.037 -0.056 0.000 0.690 237 A CB 1.394 20.338 19.000 -0.092 0.000 1.281 237 A HN 0.615 nan 8.150 nan 0.000 0.402 238 P HA 0.541 nan 4.420 nan 0.000 0.279 238 P C -0.856 176.410 177.300 -0.055 0.000 1.239 238 P CA 0.054 63.135 63.100 -0.033 0.000 0.789 238 P CB 0.707 32.397 31.700 -0.018 0.000 0.933 239 I N 2.371 122.910 120.570 -0.053 0.000 2.404 239 I HA 0.403 4.573 4.170 0.001 0.000 0.293 239 I C 0.642 176.748 176.117 -0.019 0.000 0.992 239 I CA -0.336 60.908 61.300 -0.094 0.000 1.149 239 I CB 1.939 39.768 38.000 -0.285 0.000 1.315 239 I HN 0.346 nan 8.210 nan 0.000 0.446 240 T N 2.569 117.129 114.554 0.010 0.000 2.907 240 T HA 0.736 5.086 4.350 0.001 0.000 0.292 240 T C -0.716 174.043 174.700 0.098 0.000 1.043 240 T CA -0.788 61.347 62.100 0.059 0.000 1.003 240 T CB 2.062 70.958 68.868 0.046 0.000 1.084 240 T HN 0.183 nan 8.240 nan 0.000 0.483 241 V N 3.086 123.080 119.914 0.133 0.000 2.448 241 V HA 0.666 4.786 4.120 0.001 0.000 0.295 241 V C -1.016 175.161 176.094 0.139 0.000 1.025 241 V CA -0.596 61.805 62.300 0.168 0.000 0.859 241 V CB 1.384 33.339 31.823 0.221 0.000 0.988 241 V HN 1.185 nan 8.190 nan 0.000 0.431 242 D N 2.461 122.952 120.400 0.152 0.000 2.610 242 D HA 0.862 5.502 4.640 0.001 0.000 0.271 242 D C 0.192 176.570 176.300 0.129 0.000 1.174 242 D CA 0.152 54.214 54.000 0.103 0.000 0.949 242 D CB 1.574 42.412 40.800 0.062 0.000 1.430 242 D HN 1.062 nan 8.370 nan 0.000 0.467 243 G N -1.410 107.388 108.800 -0.003 0.000 2.451 243 G HA2 0.080 4.041 3.960 0.001 0.000 0.208 243 G HA3 0.080 4.041 3.960 0.001 0.000 0.208 243 G C -1.652 173.104 174.900 -0.239 0.000 1.248 243 G CA -0.581 44.500 45.100 -0.031 0.000 0.989 243 G HN 0.557 nan 8.290 nan 0.000 0.559 244 Y N -1.049 119.407 120.300 0.259 0.000 2.545 244 Y HA 0.772 5.323 4.550 0.001 0.000 0.348 244 Y C -0.030 176.036 175.900 0.277 0.000 1.002 244 Y CA -0.748 57.552 58.100 0.333 0.000 1.039 244 Y CB 1.895 40.580 38.460 0.374 0.000 1.271 244 Y HN 0.533 nan 8.280 nan 0.000 0.467 245 F N 0.270 120.495 119.950 0.457 0.000 2.523 245 F HA 0.788 5.315 4.527 0.000 0.000 0.329 245 F C 0.645 176.777 175.800 0.553 0.000 1.061 245 F CA -0.967 57.303 58.000 0.450 0.000 0.967 245 F CB 1.871 41.168 39.000 0.494 0.000 1.218 245 F HN 0.514 nan 8.300 nan 0.000 0.480 246 G N -0.107 108.981 108.800 0.480 0.000 2.473 246 G HA2 0.759 4.719 3.960 0.001 0.000 0.321 246 G HA3 0.759 4.719 3.960 0.001 0.000 0.321 246 G C -1.972 172.701 174.900 -0.380 0.000 1.200 246 G CA -0.866 44.219 45.100 -0.025 0.000 0.963 246 G HN 0.863 nan 8.290 nan 0.000 0.483 247 A N 1.212 123.603 122.820 -0.715 0.000 2.486 247 A HA 0.736 5.057 4.320 0.001 0.000 0.300 247 A C -0.703 176.565 177.584 -0.526 0.000 1.048 247 A CA -0.929 50.601 52.037 -0.845 0.000 0.696 247 A CB 1.552 19.579 19.000 -1.623 0.000 1.278 247 A HN 0.948 nan 8.150 nan 0.000 0.405 248 N N 1.351 119.784 118.700 -0.445 0.000 2.342 248 N HA 0.667 5.408 4.740 0.001 0.000 0.293 248 N C -1.553 173.841 175.510 -0.193 0.000 1.026 248 N CA -0.190 52.821 53.050 -0.066 0.000 0.857 248 N CB 1.543 40.032 38.487 0.003 0.000 1.256 248 N HN 0.290 nan 8.380 nan 0.000 0.484 249 F N 0.755 120.815 119.950 0.183 0.000 2.483 249 F HA 0.463 4.991 4.527 0.000 0.000 0.329 249 F C -1.093 174.833 175.800 0.211 0.000 1.064 249 F CA -2.073 56.014 58.000 0.145 0.000 0.986 249 F CB 1.549 40.615 39.000 0.111 0.000 1.218 249 F HN 0.367 nan 8.300 nan 0.000 0.484 250 P HA -0.041 nan 4.420 nan 0.000 0.233 250 P C -0.766 176.717 177.300 0.304 0.000 1.167 250 P CA 1.014 64.258 63.100 0.241 0.000 0.770 250 P CB 0.195 31.986 31.700 0.151 0.000 0.837 251 K N -2.009 118.577 120.400 0.310 0.000 2.548 251 K HA 0.553 4.873 4.320 0.001 0.000 0.282 251 K C -0.939 175.579 176.600 -0.135 0.000 1.006 251 K CA -1.287 55.086 56.287 0.143 0.000 0.892 251 K CB 0.909 33.445 32.500 0.060 0.000 1.499 251 K HN -0.433 nan 8.250 nan 0.000 0.433 252 R N 0.923 121.140 120.500 -0.471 0.000 2.458 252 R HA 0.187 4.528 4.340 0.001 0.000 0.303 252 R C 0.021 176.179 176.300 -0.236 0.000 1.013 252 R CA -0.039 55.761 56.100 -0.500 0.000 1.026 252 R CB 0.298 30.298 30.300 -0.501 0.000 0.948 252 R HN 0.544 nan 8.270 nan 0.000 0.417 253 V N 0.056 119.866 119.914 -0.173 0.000 3.126 253 V HA 0.988 5.108 4.120 0.001 0.000 0.314 253 V C 0.551 176.618 176.094 -0.046 0.000 1.138 253 V CA -0.308 61.861 62.300 -0.218 0.000 1.034 253 V CB 1.504 32.974 31.823 -0.589 0.000 1.075 253 V HN 0.946 nan 8.190 nan 0.000 0.442 254 G N 1.458 110.174 108.800 -0.140 0.000 2.796 254 G HA2 -0.067 3.893 3.960 0.001 0.000 0.226 254 G HA3 -0.067 3.893 3.960 0.001 0.000 0.226 254 G C -2.885 172.084 174.900 0.116 0.000 1.381 254 G CA -0.270 44.743 45.100 -0.146 0.000 0.867 254 G HN 1.040 nan 8.290 nan 0.000 0.552 255 P HA 0.421 nan 4.420 nan 0.000 0.271 255 P C 1.028 178.552 177.300 0.374 0.000 1.226 255 P CA 1.733 64.969 63.100 0.228 0.000 0.765 255 P CB 0.773 32.598 31.700 0.208 0.000 0.835 256 G N 2.661 111.565 108.800 0.172 0.000 2.241 256 G HA2 -0.073 3.888 3.960 0.001 0.000 0.244 256 G HA3 -0.073 3.888 3.960 0.001 0.000 0.244 256 G C 0.542 175.279 174.900 -0.271 0.000 0.998 256 G CA 0.290 45.420 45.100 0.050 0.000 0.621 256 G HN 1.068 nan 8.290 nan 0.000 0.519 257 G N 0.370 109.085 108.800 -0.143 0.000 2.694 257 G HA2 0.075 4.035 3.960 0.001 0.000 0.247 257 G HA3 0.075 4.035 3.960 0.001 0.000 0.247 257 G C -0.380 174.184 174.900 -0.561 0.000 0.989 257 G CA 0.588 45.532 45.100 -0.260 0.000 1.252 257 G HN 1.394 nan 8.290 nan 0.000 0.483 258 H N 0.452 119.506 119.070 -0.026 0.000 2.690 258 H HA 0.373 4.929 4.556 0.001 0.000 0.368 258 H C 0.645 175.845 175.328 -0.213 0.000 1.150 258 H CA -0.670 55.226 56.048 -0.254 0.000 1.174 258 H CB 1.466 30.872 29.762 -0.593 0.000 1.684 258 H HN 0.330 nan 8.280 nan 0.000 0.538 259 Y N 0.291 120.517 120.300 -0.123 0.000 2.286 259 Y HA -0.055 4.496 4.550 0.001 0.000 0.293 259 Y C 0.431 176.461 175.900 0.215 0.000 1.124 259 Y CA 0.788 58.863 58.100 -0.042 0.000 1.178 259 Y CB 0.378 38.627 38.460 -0.351 0.000 1.010 259 Y HN 0.307 nan 8.280 nan 0.000 0.536 260 F N -1.048 118.859 119.950 -0.071 0.000 2.436 260 F HA 0.353 4.881 4.527 0.001 0.000 0.340 260 F C -0.940 174.380 175.800 -0.800 0.000 1.113 260 F CA -1.967 55.828 58.000 -0.343 0.000 1.022 260 F CB 0.307 39.072 39.000 -0.393 0.000 1.128 260 F HN -0.148 nan 8.300 nan 0.000 0.466 261 W N 2.973 124.019 121.300 -0.423 0.000 3.022 261 W HA 0.662 5.322 4.660 0.000 0.000 0.335 261 W C -1.612 174.492 176.519 -0.691 0.000 1.133 261 W CA -0.624 56.446 57.345 -0.459 0.000 1.219 261 W CB 1.947 31.168 29.460 -0.399 0.000 1.409 261 W HN 0.172 nan 8.180 nan 0.000 0.507 262 F N 2.848 122.910 119.950 0.186 0.000 2.493 262 F HA 0.456 4.983 4.527 0.000 0.000 0.329 262 F C 0.193 176.236 175.800 0.404 0.000 1.126 262 F CA -0.871 57.191 58.000 0.103 0.000 0.937 262 F CB 1.302 39.877 39.000 -0.709 0.000 1.146 262 F HN 0.162 nan 8.300 nan 0.000 0.442 263 N N 2.929 122.078 118.700 0.749 0.000 2.238 263 N HA 0.413 5.153 4.740 0.001 0.000 0.302 263 N C -2.947 172.863 175.510 0.500 0.000 1.072 263 N CA -1.735 51.656 53.050 0.569 0.000 0.792 263 N CB 2.731 41.410 38.487 0.321 0.000 1.425 263 N HN 0.126 nan 8.380 nan 0.000 0.478 264 P HA -0.021 nan 4.420 nan 0.000 0.266 264 P C 0.317 177.664 177.300 0.078 0.000 1.193 264 P CA 0.158 63.242 63.100 -0.025 0.000 0.770 264 P CB 0.567 32.236 31.700 -0.051 0.000 0.836 265 A N 4.775 127.669 122.820 0.124 0.000 1.917 265 A HA -0.274 4.046 4.320 0.001 0.000 0.219 265 A C 2.056 179.653 177.584 0.021 0.000 1.182 265 A CA 2.117 54.278 52.037 0.206 0.000 0.633 265 A CB -1.057 18.124 19.000 0.302 0.000 0.819 265 A HN 0.704 nan 8.150 nan 0.000 0.448 266 R N -0.685 119.820 120.500 0.008 0.000 2.193 266 R HA -0.147 4.193 4.340 0.001 0.000 0.229 266 R C 0.702 176.964 176.300 -0.063 0.000 1.110 266 R CA 1.761 57.849 56.100 -0.020 0.000 0.988 266 R CB -0.633 29.663 30.300 -0.007 0.000 0.871 266 R HN 0.315 nan 8.270 nan 0.000 0.458 267 D N 0.742 121.092 120.400 -0.083 0.000 2.277 267 D HA -0.066 4.574 4.640 0.001 0.000 0.208 267 D C 1.739 177.904 176.300 -0.225 0.000 0.962 267 D CA 1.413 55.334 54.000 -0.132 0.000 0.865 267 D CB 0.559 41.287 40.800 -0.121 0.000 0.939 267 D HN 0.373 nan 8.370 nan 0.000 0.510 268 V N -2.990 116.753 119.914 -0.286 0.000 3.548 268 V HA 0.323 4.443 4.120 0.001 0.000 0.279 268 V C 0.477 176.363 176.094 -0.347 0.000 1.446 268 V CA -0.269 61.782 62.300 -0.415 0.000 1.023 268 V CB 0.091 31.490 31.823 -0.706 0.000 0.820 268 V HN -0.134 nan 8.190 nan 0.000 0.438 269 L N 1.153 122.221 121.223 -0.257 0.000 2.334 269 L HA 0.596 4.936 4.340 0.001 0.000 0.272 269 L C 1.118 177.931 176.870 -0.095 0.000 1.020 269 L CA -0.644 54.094 54.840 -0.170 0.000 0.812 269 L CB 1.508 43.506 42.059 -0.102 0.000 1.264 269 L HN -0.049 nan 8.230 nan 0.000 0.439 270 N N -0.201 118.460 118.700 -0.066 0.000 2.309 270 N HA -0.043 4.697 4.740 0.001 0.000 0.182 270 N C 0.342 175.840 175.510 -0.020 0.000 1.018 270 N CA 0.749 53.773 53.050 -0.042 0.000 0.876 270 N CB 0.203 38.670 38.487 -0.034 0.000 0.972 270 N HN 0.591 nan 8.380 nan 0.000 0.434 271 T N -1.928 112.624 114.554 -0.003 0.000 2.853 271 T HA 0.372 4.722 4.350 0.001 0.000 0.311 271 T C -0.347 174.388 174.700 0.059 0.000 1.307 271 T CA -0.560 61.556 62.100 0.027 0.000 1.019 271 T CB 1.431 70.321 68.868 0.037 0.000 1.264 271 T HN 0.124 nan 8.240 nan 0.000 0.497 272 T N -0.880 113.723 114.554 0.081 0.000 3.275 272 T HA 0.454 4.805 4.350 0.001 0.000 0.298 272 T C 0.202 174.986 174.700 0.140 0.000 0.988 272 T CA 0.011 62.181 62.100 0.117 0.000 0.936 272 T CB -0.270 68.651 68.868 0.088 0.000 1.159 272 T HN 0.695 nan 8.240 nan 0.000 0.519 273 S N -0.637 115.151 115.700 0.145 0.000 2.595 273 S HA 0.956 5.426 4.470 0.001 0.000 0.281 273 S C -0.193 174.535 174.600 0.214 0.000 1.117 273 S CA -0.508 57.781 58.200 0.148 0.000 0.873 273 S CB 2.021 65.274 63.200 0.088 0.000 1.108 273 S HN 0.739 nan 8.310 nan 0.000 0.477 274 G N -0.104 108.819 108.800 0.205 0.000 2.749 274 G HA2 0.712 4.672 3.960 0.001 0.000 0.300 274 G HA3 0.712 4.672 3.960 0.001 0.000 0.300 274 G C -1.634 173.347 174.900 0.135 0.000 1.352 274 G CA -0.739 44.530 45.100 0.282 0.000 0.789 274 G HN 0.896 nan 8.290 nan 0.000 0.509 275 T N 0.328 114.970 114.554 0.145 0.000 2.971 275 T HA 0.487 4.837 4.350 0.001 0.000 0.304 275 T C -0.833 173.903 174.700 0.059 0.000 1.038 275 T CA -0.320 61.818 62.100 0.063 0.000 1.007 275 T CB 1.737 70.635 68.868 0.050 0.000 1.055 275 T HN 0.593 nan 8.240 nan 0.000 0.451 276 L N 3.822 125.046 121.223 0.002 0.000 2.312 276 L HA 0.690 5.030 4.340 0.001 0.000 0.281 276 L C -0.212 176.649 176.870 -0.016 0.000 1.070 276 L CA -0.333 54.506 54.840 -0.002 0.000 0.805 276 L CB 0.477 42.501 42.059 -0.058 0.000 1.174 276 L HN 0.542 nan 8.230 nan 0.000 0.434 277 R N 3.290 123.757 120.500 -0.055 0.000 2.837 277 R HA 0.880 5.221 4.340 0.001 0.000 0.271 277 R C -0.801 175.259 176.300 -0.401 0.000 0.993 277 R CA -0.751 55.230 56.100 -0.198 0.000 0.931 277 R CB 2.155 32.367 30.300 -0.147 0.000 1.206 277 R HN 0.850 nan 8.270 nan 0.000 0.474 278 G N -0.113 108.157 108.800 -0.883 0.000 2.342 278 G HA2 0.395 4.355 3.960 0.001 0.000 0.297 278 G HA3 0.395 4.355 3.960 0.001 0.000 0.297 278 G C -1.557 172.616 174.900 -1.212 0.000 1.313 278 G CA -0.429 43.986 45.100 -1.141 0.000 0.830 278 G HN 0.386 nan 8.290 nan 0.000 0.506 279 T N -0.626 113.553 114.554 -0.625 0.000 2.933 279 T HA 0.618 4.968 4.350 0.001 0.000 0.305 279 T C -1.268 173.547 174.700 0.192 0.000 1.092 279 T CA -0.460 61.547 62.100 -0.155 0.000 1.008 279 T CB 1.948 70.770 68.868 -0.077 0.000 1.102 279 T HN 1.265 nan 8.240 nan 0.000 0.469 280 V N 2.921 123.067 119.914 0.386 0.000 2.448 280 V HA 0.775 4.895 4.120 0.001 0.000 0.295 280 V C -0.921 175.414 176.094 0.403 0.000 1.025 280 V CA 0.002 62.546 62.300 0.407 0.000 0.859 280 V CB 1.609 33.729 31.823 0.495 0.000 0.988 280 V HN 1.010 nan 8.190 nan 0.000 0.431 281 T N 6.008 120.710 114.554 0.247 0.000 2.841 281 T HA 0.455 4.806 4.350 0.001 0.000 0.285 281 T C -0.735 173.967 174.700 0.002 0.000 0.991 281 T CA -0.380 61.765 62.100 0.075 0.000 0.966 281 T CB 1.157 70.050 68.868 0.040 0.000 0.962 281 T HN 0.755 nan 8.240 nan 0.000 0.438 282 N N 1.296 119.827 118.700 -0.281 0.000 2.342 282 N HA 0.639 5.379 4.740 0.001 0.000 0.293 282 N C -1.344 174.066 175.510 -0.166 0.000 1.026 282 N CA -0.448 52.460 53.050 -0.237 0.000 0.857 282 N CB 1.391 39.584 38.487 -0.489 0.000 1.256 282 N HN 0.294 nan 8.380 nan 0.000 0.484 283 V N 2.339 122.247 119.914 -0.009 0.000 2.376 283 V HA 0.605 4.725 4.120 0.001 0.000 0.287 283 V C -0.615 175.597 176.094 0.197 0.000 1.015 283 V CA -0.551 61.795 62.300 0.077 0.000 0.834 283 V CB 0.755 32.649 31.823 0.118 0.000 1.001 283 V HN 0.835 nan 8.190 nan 0.000 0.428 284 S N 2.800 118.581 115.700 0.136 0.000 2.618 284 S HA 0.817 5.287 4.470 0.001 0.000 0.277 284 S C -0.404 174.121 174.600 -0.125 0.000 1.138 284 S CA -0.721 57.557 58.200 0.130 0.000 0.844 284 S CB 2.132 65.374 63.200 0.070 0.000 1.127 284 S HN 0.790 nan 8.310 nan 0.000 0.474 285 S N 0.822 116.267 115.700 -0.425 0.000 2.578 285 S HA 0.898 5.369 4.470 0.001 0.000 0.283 285 S C -0.483 173.948 174.600 -0.282 0.000 1.195 285 S CA -0.779 57.038 58.200 -0.639 0.000 1.050 285 S CB 0.205 62.766 63.200 -1.065 0.000 1.012 285 S HN 1.389 nan 8.310 nan 0.000 0.511 286 F N -2.037 117.428 119.950 -0.808 0.000 2.779 286 F HA 0.620 5.148 4.527 0.000 0.000 0.316 286 F C -1.251 174.065 175.800 -0.806 0.000 1.164 286 F CA -1.206 56.356 58.000 -0.729 0.000 0.924 286 F CB 0.305 39.115 39.000 -0.316 0.000 1.348 286 F HN 0.526 nan 8.300 nan 0.000 0.467 287 D N 0.774 120.838 120.400 -0.560 0.000 2.723 287 D HA -0.216 4.425 4.640 0.001 0.000 0.236 287 D C -0.699 175.338 176.300 -0.438 0.000 1.138 287 D CA 0.959 54.684 54.000 -0.458 0.000 0.676 287 D CB -1.253 39.200 40.800 -0.579 0.000 1.069 287 D HN 0.513 nan 8.370 nan 0.000 0.430 288 F N 0.559 120.435 119.950 -0.124 0.000 2.607 288 F HA 0.124 4.652 4.527 0.001 0.000 0.374 288 F C 1.620 177.377 175.800 -0.071 0.000 1.104 288 F CA 0.577 58.521 58.000 -0.094 0.000 1.296 288 F CB 0.440 39.407 39.000 -0.054 0.000 1.085 288 F HN -0.108 nan 8.300 nan 0.000 0.584 289 Q N 1.322 121.181 119.800 0.099 0.000 2.416 289 Q HA 0.359 4.700 4.340 0.001 0.000 0.281 289 Q C -1.054 174.972 176.000 0.044 0.000 1.067 289 Q CA -0.916 54.912 55.803 0.043 0.000 0.809 289 Q CB 2.695 31.425 28.738 -0.014 0.000 1.418 289 Q HN 0.515 nan 8.270 nan 0.000 0.411 290 T N 2.407 116.978 114.554 0.029 0.000 2.767 290 T HA 0.488 4.838 4.350 0.001 0.000 0.284 290 T C -0.150 174.555 174.700 0.008 0.000 0.973 290 T CA -0.406 61.706 62.100 0.020 0.000 0.996 290 T CB 0.314 69.192 68.868 0.017 0.000 0.927 290 T HN 0.249 nan 8.240 nan 0.000 0.456 291 I N 4.155 124.728 120.570 0.005 0.000 2.389 291 I HA 0.375 4.545 4.170 0.001 0.000 0.288 291 I C -0.182 175.935 176.117 -0.001 0.000 0.999 291 I CA -0.997 60.302 61.300 -0.001 0.000 1.129 291 I CB 1.269 39.266 38.000 -0.005 0.000 1.288 291 I HN 0.275 nan 8.210 nan 0.000 0.444 292 V N 6.652 126.564 119.914 -0.004 0.000 2.370 292 V HA 0.339 4.459 4.120 0.001 0.000 0.279 292 V C 0.328 176.415 176.094 -0.011 0.000 1.029 292 V CA -0.635 61.661 62.300 -0.007 0.000 0.870 292 V CB 1.341 33.159 31.823 -0.009 0.000 0.984 292 V HN 0.720 nan 8.190 nan 0.000 0.451 293 Q N 4.835 124.628 119.800 -0.012 0.000 2.212 293 Q HA 0.425 4.765 4.340 0.001 0.000 0.238 293 Q C -2.381 173.608 176.000 -0.019 0.000 0.955 293 Q CA -1.683 54.112 55.803 -0.014 0.000 0.906 293 Q CB 1.275 30.007 28.738 -0.011 0.000 1.215 293 Q HN 0.504 nan 8.270 nan 0.000 0.478 294 P HA 0.050 nan 4.420 nan 0.000 0.271 294 P C -1.453 175.832 177.300 -0.026 0.000 1.218 294 P CA -0.097 62.989 63.100 -0.023 0.000 0.780 294 P CB 0.565 32.254 31.700 -0.019 0.000 0.901 295 A N 3.102 125.902 122.820 -0.034 0.000 2.462 295 A HA 0.297 4.618 4.320 0.001 0.000 0.243 295 A C 0.318 177.885 177.584 -0.028 0.000 1.076 295 A CA 0.119 52.133 52.037 -0.038 0.000 0.773 295 A CB -0.236 18.733 19.000 -0.052 0.000 1.010 295 A HN 0.584 nan 8.150 nan 0.000 0.493 296 R N 1.998 122.484 120.500 -0.024 0.000 2.561 296 R HA 0.434 4.774 4.340 0.001 0.000 0.297 296 R C -0.452 175.839 176.300 -0.016 0.000 0.969 296 R CA -0.424 55.665 56.100 -0.017 0.000 0.879 296 R CB 1.409 31.702 30.300 -0.012 0.000 1.178 296 R HN 0.783 nan 8.270 nan 0.000 0.445 297 S N 2.760 118.452 115.700 -0.013 0.000 2.554 297 S HA 0.122 4.593 4.470 0.001 0.000 0.290 297 S C -0.150 174.447 174.600 -0.005 0.000 1.309 297 S CA 0.401 58.596 58.200 -0.010 0.000 1.047 297 S CB 0.204 63.400 63.200 -0.007 0.000 0.828 297 S HN 0.563 nan 8.310 nan 0.000 0.509 298 L N 0.000 121.222 121.223 -0.002 0.000 2.949 298 L HA 0.000 4.340 4.340 0.001 0.000 0.249 298 L CA 0.000 54.842 54.840 0.004 0.000 0.813 298 L CB 0.000 42.061 42.059 0.004 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502