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 1v71_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLPTYDDVAS ASERIKKFAN KTPVLTSSTV NKEFVAEVFF KCENFQKMGA DATA SEQUENCE FKFRGALNAL SQLNEAQRKA GVLTFSSGNH AQAIALSAKI LGIPAKIIMP DATA SEQUENCE LDAPEAKVAA TKGYGGQVIM YDRYKDDREK MAKEISEREG LTIIPPYDHP DATA SEQUENCE HVLAGQGTAA KELFEEVGPL DALFVCLGGG GLLSGSALAA RHFAPNCEVY DATA SEQUENCE GVEPEAGNDG QQSFRKGSIV HIDTPKTIAD GAQTQHLGNY TFSIIKEKVD DATA SEQUENCE DILTVSDEEL IDCLKFYAAR MKIVVEPTGC LSFAAARAMK EKLKNKRIGI DATA SEQUENCE IISGGNVDIE RYAHFLSQ 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.204 176.094 0.184 0.000 1.182 6 V CA 0.000 62.356 62.300 0.093 0.000 1.235 6 V CB 0.000 31.824 31.823 0.002 0.000 1.184 7 L N 3.534 124.830 121.223 0.121 0.000 2.349 7 L HA 0.593 4.934 4.340 0.002 0.000 0.275 7 L C -2.123 174.812 176.870 0.108 0.000 1.115 7 L CA -1.329 53.604 54.840 0.155 0.000 0.820 7 L CB 0.586 42.701 42.059 0.094 0.000 1.135 7 L HN 0.189 nan 8.230 nan 0.000 0.445 8 P HA 0.226 nan 4.420 nan 0.000 0.274 8 P C -0.414 176.920 177.300 0.057 0.000 1.237 8 P CA -0.333 62.804 63.100 0.063 0.000 0.793 8 P CB 0.962 32.695 31.700 0.054 0.000 0.977 9 T N -2.336 112.239 114.554 0.034 0.000 2.773 9 T HA 0.230 4.581 4.350 0.002 0.000 0.278 9 T C 0.649 175.369 174.700 0.034 0.000 1.011 9 T CA -0.396 61.731 62.100 0.045 0.000 1.014 9 T CB 0.166 69.054 68.868 0.033 0.000 1.293 9 T HN 0.272 nan 8.240 nan 0.000 0.554 10 Y N 0.843 121.120 120.300 -0.038 0.000 2.256 10 Y HA -0.135 4.416 4.550 0.001 0.000 0.288 10 Y C 1.928 177.770 175.900 -0.097 0.000 1.155 10 Y CA 2.012 60.068 58.100 -0.073 0.000 1.203 10 Y CB -0.754 37.603 38.460 -0.171 0.000 0.980 10 Y HN 0.665 nan 8.280 nan 0.000 0.530 11 D N 0.139 120.385 120.400 -0.258 0.000 2.182 11 D HA -0.197 4.444 4.640 0.002 0.000 0.201 11 D C 1.520 177.653 176.300 -0.279 0.000 0.986 11 D CA 1.624 55.445 54.000 -0.297 0.000 0.847 11 D CB -0.188 40.536 40.800 -0.126 0.000 0.942 11 D HN 0.575 nan 8.370 nan 0.000 0.467 12 D N 0.225 120.511 120.400 -0.189 0.000 2.183 12 D HA -0.069 4.572 4.640 0.002 0.000 0.203 12 D C 2.254 178.458 176.300 -0.160 0.000 0.969 12 D CA 0.326 54.249 54.000 -0.127 0.000 0.842 12 D CB 0.377 41.152 40.800 -0.042 0.000 0.957 12 D HN 0.116 nan 8.370 nan 0.000 0.484 13 V N 1.846 121.617 119.914 -0.238 0.000 2.358 13 V HA -0.191 3.930 4.120 0.002 0.000 0.246 13 V C 2.663 178.596 176.094 -0.268 0.000 1.047 13 V CA 1.633 63.815 62.300 -0.197 0.000 1.035 13 V CB -0.675 31.065 31.823 -0.139 0.000 0.658 13 V HN 0.140 nan 8.190 nan 0.000 0.452 14 A N 0.951 123.454 122.820 -0.528 0.000 1.883 14 A HA -0.235 4.086 4.320 0.002 0.000 0.217 14 A C 2.572 180.050 177.584 -0.177 0.000 1.186 14 A CA 2.476 54.291 52.037 -0.370 0.000 0.624 14 A CB -0.839 17.873 19.000 -0.480 0.000 0.822 14 A HN 0.682 nan 8.150 nan 0.000 0.444 15 S N -0.080 115.516 115.700 -0.173 0.000 2.402 15 S HA 0.117 4.588 4.470 0.002 0.000 0.229 15 S C 2.034 176.580 174.600 -0.090 0.000 1.021 15 S CA 1.237 59.371 58.200 -0.111 0.000 0.974 15 S CB -0.535 62.601 63.200 -0.107 0.000 0.800 15 S HN 0.881 nan 8.310 nan 0.000 0.484 16 A N 1.624 124.389 122.820 -0.092 0.000 1.930 16 A HA 0.061 4.382 4.320 0.002 0.000 0.217 16 A C 2.452 180.015 177.584 -0.036 0.000 1.175 16 A CA 1.634 53.632 52.037 -0.065 0.000 0.627 16 A CB -1.240 17.733 19.000 -0.046 0.000 0.815 16 A HN 0.542 nan 8.150 nan 0.000 0.443 17 S N -0.248 115.436 115.700 -0.026 0.000 2.370 17 S HA -0.156 4.315 4.470 0.002 0.000 0.226 17 S C 1.949 176.547 174.600 -0.003 0.000 1.033 17 S CA 1.447 59.651 58.200 0.006 0.000 1.011 17 S CB -0.268 62.949 63.200 0.028 0.000 0.852 17 S HN 0.580 nan 8.310 nan 0.000 0.457 18 E N 1.077 121.264 120.200 -0.021 0.000 2.072 18 E HA -0.049 4.301 4.350 0.002 0.000 0.191 18 E C 2.241 178.825 176.600 -0.027 0.000 0.985 18 E CA 0.753 57.138 56.400 -0.024 0.000 0.801 18 E CB -0.204 29.476 29.700 -0.032 0.000 0.750 18 E HN 0.473 nan 8.360 nan 0.000 0.452 19 R N 0.564 121.046 120.500 -0.029 0.000 2.092 19 R HA -0.027 4.314 4.340 0.002 0.000 0.231 19 R C 2.548 178.858 176.300 0.016 0.000 1.119 19 R CA 1.324 57.413 56.100 -0.018 0.000 0.970 19 R CB -0.363 29.911 30.300 -0.043 0.000 0.864 19 R HN 0.307 nan 8.270 nan 0.000 0.440 20 I N -0.573 120.004 120.570 0.012 0.000 3.603 20 I HA -0.011 4.160 4.170 0.002 0.000 0.297 20 I C 1.864 178.012 176.117 0.051 0.000 1.269 20 I CA 0.316 61.648 61.300 0.054 0.000 1.361 20 I CB -0.138 37.872 38.000 0.017 0.000 1.063 20 I HN -0.046 nan 8.210 nan 0.000 0.448 21 K N 2.473 122.872 120.400 -0.002 0.000 2.127 21 K HA -0.272 4.049 4.320 0.002 0.000 0.208 21 K C 2.040 178.576 176.600 -0.106 0.000 1.047 21 K CA 2.111 58.381 56.287 -0.028 0.000 0.927 21 K CB -0.562 31.915 32.500 -0.037 0.000 0.716 21 K HN 0.411 nan 8.250 nan 0.000 0.450 22 K N -0.232 120.012 120.400 -0.260 0.000 2.365 22 K HA -0.050 4.271 4.320 0.002 0.000 0.199 22 K C 0.724 176.871 176.600 -0.755 0.000 1.045 22 K CA 1.004 56.935 56.287 -0.593 0.000 0.962 22 K CB 0.117 32.061 32.500 -0.926 0.000 0.759 22 K HN 0.319 nan 8.250 nan 0.000 0.469 23 F N -0.760 119.242 119.950 0.087 0.000 2.784 23 F HA 0.354 4.882 4.527 0.002 0.000 0.316 23 F C 0.722 176.685 175.800 0.270 0.000 1.026 23 F CA -0.683 57.413 58.000 0.160 0.000 1.188 23 F CB 0.234 39.353 39.000 0.199 0.000 0.999 23 F HN -0.124 nan 8.300 nan 0.000 0.605 24 A N 0.934 124.018 122.820 0.439 0.000 2.332 24 A HA 0.343 4.664 4.320 0.002 0.000 0.258 24 A C -0.250 177.460 177.584 0.211 0.000 1.087 24 A CA -0.317 51.985 52.037 0.442 0.000 0.802 24 A CB -0.067 19.144 19.000 0.351 0.000 1.042 24 A HN 0.382 nan 8.150 nan 0.000 0.489 25 N N 0.372 119.173 118.700 0.168 0.000 2.455 25 N HA 0.198 4.939 4.740 0.002 0.000 0.280 25 N C -0.690 174.882 175.510 0.104 0.000 1.055 25 N CA -0.283 52.826 53.050 0.098 0.000 0.961 25 N CB 0.900 39.429 38.487 0.069 0.000 1.121 25 N HN 0.487 nan 8.380 nan 0.000 0.476 26 K N 2.324 122.770 120.400 0.076 0.000 2.187 26 K HA 0.041 4.362 4.320 0.002 0.000 0.242 26 K C 0.133 176.778 176.600 0.075 0.000 1.179 26 K CA -0.261 56.067 56.287 0.069 0.000 1.097 26 K CB -0.248 32.281 32.500 0.048 0.000 1.634 26 K HN 0.593 nan 8.250 nan 0.000 0.335 27 T N 0.828 115.442 114.554 0.100 0.000 2.934 27 T HA 0.029 4.380 4.350 0.002 0.000 0.321 27 T C -1.723 173.054 174.700 0.128 0.000 1.080 27 T CA -1.248 60.935 62.100 0.138 0.000 1.132 27 T CB 0.177 69.138 68.868 0.155 0.000 1.039 27 T HN 0.255 nan 8.240 nan 0.000 0.543 28 P HA 0.317 nan 4.420 nan 0.000 0.274 28 P C -0.845 176.545 177.300 0.149 0.000 1.237 28 P CA -0.619 62.568 63.100 0.146 0.000 0.793 28 P CB 0.721 32.512 31.700 0.152 0.000 0.977 29 V N 3.187 123.176 119.914 0.125 0.000 2.357 29 V HA 0.280 4.401 4.120 0.002 0.000 0.284 29 V C 0.584 176.781 176.094 0.171 0.000 1.018 29 V CA -0.515 61.872 62.300 0.145 0.000 0.841 29 V CB 0.941 32.843 31.823 0.132 0.000 0.991 29 V HN 0.388 nan 8.190 nan 0.000 0.437 30 L N 4.645 125.981 121.223 0.188 0.000 2.352 30 L HA 0.807 5.148 4.340 0.002 0.000 0.269 30 L C 0.412 177.406 176.870 0.206 0.000 1.034 30 L CA -0.312 54.613 54.840 0.143 0.000 0.806 30 L CB 2.260 44.347 42.059 0.046 0.000 1.244 30 L HN 0.777 nan 8.230 nan 0.000 0.447 31 T N -2.021 112.594 114.554 0.102 0.000 2.896 31 T HA 0.545 4.896 4.350 0.002 0.000 0.297 31 T C -0.745 173.961 174.700 0.010 0.000 1.108 31 T CA -0.787 61.354 62.100 0.069 0.000 1.004 31 T CB 1.940 70.785 68.868 -0.038 0.000 1.159 31 T HN 0.452 nan 8.240 nan 0.000 0.499 32 S N 0.124 115.838 115.700 0.023 0.000 2.614 32 S HA 0.472 4.943 4.470 0.002 0.000 0.288 32 S C 1.198 175.815 174.600 0.028 0.000 1.137 32 S CA -0.095 58.112 58.200 0.011 0.000 0.992 32 S CB 1.321 64.537 63.200 0.025 0.000 1.026 32 S HN 1.033 nan 8.310 nan 0.000 0.486 33 S N 3.450 119.162 115.700 0.021 0.000 2.402 33 S HA -0.092 4.378 4.470 0.002 0.000 0.229 33 S C 1.629 176.267 174.600 0.064 0.000 1.021 33 S CA 1.575 59.792 58.200 0.028 0.000 0.974 33 S CB -0.877 62.335 63.200 0.020 0.000 0.800 33 S HN 0.726 nan 8.310 nan 0.000 0.484 34 T N 2.324 116.933 114.554 0.091 0.000 2.777 34 T HA 0.004 4.355 4.350 0.002 0.000 0.266 34 T C 1.895 176.725 174.700 0.217 0.000 1.040 34 T CA 1.379 63.572 62.100 0.155 0.000 1.141 34 T CB -0.493 68.488 68.868 0.189 0.000 0.868 34 T HN 0.293 nan 8.240 nan 0.000 0.444 35 V N 2.188 122.239 119.914 0.228 0.000 2.323 35 V HA -0.161 3.960 4.120 0.002 0.000 0.244 35 V C 2.205 178.379 176.094 0.133 0.000 1.041 35 V CA 1.551 63.972 62.300 0.201 0.000 1.025 35 V CB -0.752 31.162 31.823 0.152 0.000 0.656 35 V HN 0.544 nan 8.190 nan 0.000 0.451 36 N N 0.112 118.847 118.700 0.058 0.000 2.149 36 N HA -0.266 4.475 4.740 0.002 0.000 0.188 36 N C 1.878 177.455 175.510 0.111 0.000 1.019 36 N CA 1.385 54.459 53.050 0.040 0.000 0.857 36 N CB -0.150 38.331 38.487 -0.011 0.000 0.997 36 N HN 0.307 nan 8.380 nan 0.000 0.426 37 K N 1.875 122.341 120.400 0.110 0.000 2.002 37 K HA -0.155 4.166 4.320 0.002 0.000 0.209 37 K C 1.843 178.517 176.600 0.124 0.000 1.048 37 K CA 1.383 57.730 56.287 0.101 0.000 0.930 37 K CB -0.237 32.315 32.500 0.086 0.000 0.714 37 K HN 0.132 nan 8.250 nan 0.000 0.438 38 E N -1.401 118.902 120.200 0.172 0.000 2.153 38 E HA -0.172 4.179 4.350 0.002 0.000 0.194 38 E C 1.295 177.969 176.600 0.124 0.000 0.988 38 E CA 1.058 57.545 56.400 0.144 0.000 0.811 38 E CB -0.055 29.749 29.700 0.173 0.000 0.746 38 E HN 0.329 nan 8.360 nan 0.000 0.466 39 F N -0.460 119.480 119.950 -0.017 0.000 2.619 39 F HA 0.089 4.617 4.527 0.002 0.000 0.293 39 F C 1.080 176.873 175.800 -0.012 0.000 1.119 39 F CA 0.324 58.308 58.000 -0.027 0.000 1.445 39 F CB 0.766 39.751 39.000 -0.023 0.000 1.119 39 F HN -0.203 nan 8.300 nan 0.000 0.573 40 V N -0.245 119.770 119.914 0.168 0.000 4.868 40 V HA -0.263 3.858 4.120 0.002 0.000 0.274 40 V C 0.182 176.342 176.094 0.111 0.000 0.450 40 V CA 0.490 62.849 62.300 0.098 0.000 0.773 40 V CB -2.826 29.030 31.823 0.054 0.000 0.704 40 V HN 0.454 nan 8.190 nan 0.000 1.326 41 A N -0.767 122.136 122.820 0.138 0.000 2.583 41 A HA 0.890 5.211 4.320 0.002 0.000 0.299 41 A C -0.722 176.879 177.584 0.027 0.000 1.258 41 A CA -0.560 51.541 52.037 0.106 0.000 0.682 41 A CB 1.196 20.294 19.000 0.162 0.000 1.332 41 A HN 0.403 nan 8.150 nan 0.000 0.485 42 E N 0.200 120.394 120.200 -0.011 0.000 2.155 42 E HA 0.529 4.880 4.350 0.002 0.000 0.264 42 E C -1.464 174.920 176.600 -0.360 0.000 0.886 42 E CA -0.576 55.714 56.400 -0.183 0.000 0.752 42 E CB 2.042 31.717 29.700 -0.042 0.000 1.133 42 E HN 0.328 nan 8.360 nan 0.000 0.414 43 V N 3.765 123.334 119.914 -0.575 0.000 2.513 43 V HA 0.449 4.570 4.120 0.002 0.000 0.299 43 V C -0.798 174.776 176.094 -0.867 0.000 1.035 43 V CA -0.749 61.175 62.300 -0.625 0.000 0.889 43 V CB 0.686 32.113 31.823 -0.659 0.000 0.988 43 V HN 0.530 nan 8.190 nan 0.000 0.440 44 F N 3.880 123.629 119.950 -0.336 0.000 2.477 44 F HA 0.635 5.162 4.527 0.001 0.000 0.335 44 F C -0.500 175.108 175.800 -0.321 0.000 1.130 44 F CA -0.610 57.270 58.000 -0.199 0.000 0.948 44 F CB 1.408 40.328 39.000 -0.134 0.000 1.154 44 F HN 0.276 nan 8.300 nan 0.000 0.439 45 F N 2.435 122.403 119.950 0.030 0.000 2.385 45 F HA 0.414 4.942 4.527 0.001 0.000 0.360 45 F C 0.276 176.060 175.800 -0.026 0.000 1.122 45 F CA -1.087 56.897 58.000 -0.026 0.000 1.090 45 F CB 1.249 40.197 39.000 -0.086 0.000 1.150 45 F HN 0.194 nan 8.300 nan 0.000 0.472 46 K N 3.443 123.899 120.400 0.092 0.000 2.273 46 K HA 0.311 4.632 4.320 0.002 0.000 0.287 46 K C -1.073 175.526 176.600 -0.001 0.000 1.089 46 K CA -0.230 56.077 56.287 0.034 0.000 0.909 46 K CB 0.036 32.523 32.500 -0.021 0.000 1.123 46 K HN 0.696 nan 8.250 nan 0.000 0.473 47 C N 5.874 125.154 119.300 -0.033 0.000 2.365 47 C HA 0.184 4.645 4.460 0.002 0.000 0.412 47 C C 0.955 175.845 174.990 -0.167 0.000 1.023 47 C CA -0.721 58.158 59.018 -0.230 0.000 1.287 47 C CB -1.054 26.419 27.740 -0.445 0.000 1.675 47 C HN 0.762 nan 8.230 nan 0.000 0.520 48 E N 2.180 122.328 120.200 -0.087 0.000 2.511 48 E HA -0.081 4.269 4.350 0.002 0.000 0.196 48 E C 1.733 178.318 176.600 -0.025 0.000 1.066 48 E CA 0.368 56.783 56.400 0.026 0.000 0.871 48 E CB -0.086 29.705 29.700 0.152 0.000 0.863 48 E HN 0.828 nan 8.360 nan 0.000 0.520 49 N N -0.049 118.522 118.700 -0.214 0.000 2.512 49 N HA -0.130 4.611 4.740 0.002 0.000 0.183 49 N C 0.872 176.351 175.510 -0.051 0.000 1.073 49 N CA 0.526 53.449 53.050 -0.210 0.000 0.911 49 N CB -0.357 37.898 38.487 -0.386 0.000 0.964 49 N HN 0.053 nan 8.380 nan 0.000 0.447 50 F N 0.372 120.304 119.950 -0.030 0.000 2.693 50 F HA 0.334 4.861 4.527 0.001 0.000 0.303 50 F C 1.189 176.970 175.800 -0.031 0.000 1.097 50 F CA -1.063 56.915 58.000 -0.036 0.000 1.330 50 F CB -0.775 38.206 39.000 -0.032 0.000 1.067 50 F HN -0.009 nan 8.300 nan 0.000 0.565 51 Q N 1.428 121.309 119.800 0.135 0.000 2.368 51 Q HA 0.147 4.488 4.340 0.002 0.000 0.237 51 Q C 0.156 176.122 176.000 -0.057 0.000 0.987 51 Q CA -0.256 55.589 55.803 0.070 0.000 0.896 51 Q CB 0.627 29.431 28.738 0.110 0.000 1.241 51 Q HN -0.122 nan 8.270 nan 0.000 0.485 52 K N 3.569 123.827 120.400 -0.237 0.000 2.524 52 K HA -0.079 4.242 4.320 0.002 0.000 0.279 52 K C 0.641 176.964 176.600 -0.461 0.000 0.993 52 K CA 0.687 56.660 56.287 -0.523 0.000 1.030 52 K CB 0.047 31.793 32.500 -1.257 0.000 0.891 52 K HN 0.990 nan 8.250 nan 0.000 0.488 53 M N 0.021 119.439 119.600 -0.303 0.000 2.931 53 M HA -0.274 4.207 4.480 0.002 0.000 0.190 53 M C 0.514 176.797 176.300 -0.029 0.000 0.626 53 M CA 2.416 57.627 55.300 -0.149 0.000 0.722 53 M CB -1.990 30.425 32.600 -0.310 0.000 2.597 53 M HN 1.037 nan 8.290 nan 0.000 0.299 54 G N 0.295 109.074 108.800 -0.035 0.000 2.175 54 G HA2 0.206 4.167 3.960 0.002 0.000 0.244 54 G HA3 0.206 4.167 3.960 0.002 0.000 0.244 54 G C 0.183 175.078 174.900 -0.008 0.000 0.982 54 G CA 1.088 46.187 45.100 -0.002 0.000 0.641 54 G HN 2.145 nan 8.290 nan 0.000 0.527 55 A N -0.978 121.833 122.820 -0.014 0.000 2.609 55 A HA 0.784 5.105 4.320 0.002 0.000 0.291 55 A C 0.501 178.086 177.584 0.001 0.000 1.096 55 A CA 0.135 52.160 52.037 -0.020 0.000 0.684 55 A CB 0.049 18.979 19.000 -0.118 0.000 1.282 55 A HN 1.316 nan 8.150 nan 0.000 0.412 56 F N 0.305 120.298 119.950 0.072 0.000 2.269 56 F HA -0.002 4.525 4.527 0.002 0.000 0.301 56 F C 1.497 177.373 175.800 0.126 0.000 1.082 56 F CA 1.649 59.706 58.000 0.095 0.000 1.360 56 F CB -0.403 38.639 39.000 0.070 0.000 1.041 56 F HN 0.547 nan 8.300 nan 0.000 0.512 57 K N 0.100 119.991 120.400 -0.847 0.000 2.286 57 K HA -0.220 4.101 4.320 0.002 0.000 0.203 57 K C 1.848 178.404 176.600 -0.075 0.000 1.045 57 K CA 1.561 57.556 56.287 -0.487 0.000 0.935 57 K CB -0.695 31.530 32.500 -0.458 0.000 0.737 57 K HN 0.376 nan 8.250 nan 0.000 0.460 58 F N 2.322 122.188 119.950 -0.141 0.000 2.120 58 F HA -0.237 4.291 4.527 0.001 0.000 0.300 58 F C 2.008 177.793 175.800 -0.025 0.000 1.095 58 F CA 1.505 59.449 58.000 -0.094 0.000 1.249 58 F CB -0.086 38.868 39.000 -0.075 0.000 0.995 58 F HN -0.090 nan 8.300 nan 0.000 0.480 59 R N -0.214 120.290 120.500 0.007 0.000 2.082 59 R HA -0.133 4.208 4.340 0.002 0.000 0.234 59 R C 2.630 178.886 176.300 -0.074 0.000 1.136 59 R CA 1.527 57.606 56.100 -0.035 0.000 0.935 59 R CB -1.473 28.909 30.300 0.137 0.000 0.842 59 R HN 0.449 nan 8.270 nan 0.000 0.430 60 G N 0.448 109.262 108.800 0.024 0.000 2.408 60 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 60 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 60 G C 1.549 176.428 174.900 -0.035 0.000 1.150 60 G CA 0.706 45.828 45.100 0.037 0.000 0.776 60 G HN 0.418 nan 8.290 nan 0.000 0.542 61 A N 0.498 123.261 122.820 -0.095 0.000 1.877 61 A HA 0.057 4.378 4.320 0.002 0.000 0.216 61 A C 2.343 179.786 177.584 -0.236 0.000 1.186 61 A CA 1.627 53.569 52.037 -0.158 0.000 0.620 61 A CB -0.496 18.371 19.000 -0.221 0.000 0.822 61 A HN 0.392 nan 8.150 nan 0.000 0.443 62 L N 0.388 121.381 121.223 -0.383 0.000 2.046 62 L HA -0.148 4.193 4.340 0.002 0.000 0.208 62 L C 2.050 178.792 176.870 -0.213 0.000 1.077 62 L CA 2.444 57.051 54.840 -0.389 0.000 0.747 62 L CB -0.784 40.900 42.059 -0.624 0.000 0.896 62 L HN 0.503 nan 8.230 nan 0.000 0.432 63 N N -0.514 118.088 118.700 -0.164 0.000 2.120 63 N HA -0.153 4.588 4.740 0.002 0.000 0.188 63 N C 1.752 177.200 175.510 -0.104 0.000 1.024 63 N CA 1.556 54.538 53.050 -0.112 0.000 0.852 63 N CB -0.155 38.291 38.487 -0.068 0.000 1.003 63 N HN 0.466 nan 8.380 nan 0.000 0.424 64 A N 0.332 123.119 122.820 -0.055 0.000 1.872 64 A HA 0.025 4.345 4.320 0.002 0.000 0.214 64 A C 2.242 179.803 177.584 -0.038 0.000 1.187 64 A CA 0.837 52.874 52.037 0.000 0.000 0.614 64 A CB -0.706 18.235 19.000 -0.098 0.000 0.826 64 A HN 0.334 nan 8.150 nan 0.000 0.442 65 L N -0.151 121.016 121.223 -0.094 0.000 2.201 65 L HA -0.100 4.241 4.340 0.002 0.000 0.212 65 L C 2.372 179.197 176.870 -0.075 0.000 1.105 65 L CA 1.150 55.936 54.840 -0.091 0.000 0.775 65 L CB -0.402 41.581 42.059 -0.126 0.000 0.913 65 L HN 0.276 nan 8.230 nan 0.000 0.440 66 S N -0.531 115.117 115.700 -0.087 0.000 2.547 66 S HA -0.116 4.355 4.470 0.002 0.000 0.235 66 S C 1.365 175.930 174.600 -0.057 0.000 0.980 66 S CA 0.874 59.033 58.200 -0.068 0.000 0.941 66 S CB -0.110 63.052 63.200 -0.065 0.000 0.763 66 S HN 0.525 nan 8.310 nan 0.000 0.532 67 Q N 0.157 119.926 119.800 -0.051 0.000 2.135 67 Q HA 0.330 4.671 4.340 0.002 0.000 0.222 67 Q C -0.441 175.581 176.000 0.038 0.000 0.808 67 Q CA -0.158 55.629 55.803 -0.027 0.000 1.049 67 Q CB 0.536 29.207 28.738 -0.112 0.000 1.168 67 Q HN 0.404 nan 8.270 nan 0.000 0.483 68 L N 2.176 123.412 121.223 0.021 0.000 2.453 68 L HA 0.141 4.482 4.340 0.002 0.000 0.261 68 L C 0.631 177.513 176.870 0.020 0.000 1.179 68 L CA -0.534 54.322 54.840 0.027 0.000 0.813 68 L CB 0.241 42.302 42.059 0.004 0.000 1.110 68 L HN 0.266 nan 8.230 nan 0.000 0.466 69 N N -0.192 118.522 118.700 0.024 0.000 2.347 69 N HA -0.042 4.699 4.740 0.002 0.000 0.253 69 N C 0.518 176.034 175.510 0.010 0.000 1.274 69 N CA -0.467 52.594 53.050 0.018 0.000 0.941 69 N CB 0.483 38.983 38.487 0.021 0.000 1.200 69 N HN 0.552 nan 8.380 nan 0.000 0.514 70 E N 0.181 120.386 120.200 0.008 0.000 2.085 70 E HA -0.194 4.157 4.350 0.002 0.000 0.194 70 E C 1.771 178.374 176.600 0.004 0.000 0.994 70 E CA 1.973 58.376 56.400 0.005 0.000 0.801 70 E CB -0.757 28.946 29.700 0.005 0.000 0.743 70 E HN 0.684 nan 8.360 nan 0.000 0.453 71 A N 0.275 123.099 122.820 0.006 0.000 1.902 71 A HA -0.257 4.064 4.320 0.002 0.000 0.217 71 A C 2.169 179.756 177.584 0.005 0.000 1.181 71 A CA 1.871 53.912 52.037 0.006 0.000 0.623 71 A CB -0.644 18.361 19.000 0.008 0.000 0.818 71 A HN 0.402 nan 8.150 nan 0.000 0.443 72 Q N -0.810 118.994 119.800 0.006 0.000 2.119 72 Q HA -0.130 4.211 4.340 0.002 0.000 0.201 72 Q C 2.342 178.340 176.000 -0.003 0.000 0.972 72 Q CA 1.342 57.147 55.803 0.004 0.000 0.847 72 Q CB -0.171 28.571 28.738 0.007 0.000 0.903 72 Q HN 0.604 nan 8.270 nan 0.000 0.433 73 R N 0.771 121.268 120.500 -0.005 0.000 2.081 73 R HA -0.108 4.232 4.340 0.002 0.000 0.235 73 R C 2.126 178.420 176.300 -0.010 0.000 1.131 73 R CA 1.281 57.373 56.100 -0.012 0.000 0.960 73 R CB -0.036 30.257 30.300 -0.012 0.000 0.856 73 R HN 0.145 nan 8.270 nan 0.000 0.436 74 K N -0.128 120.269 120.400 -0.005 0.000 2.103 74 K HA -0.003 4.318 4.320 0.002 0.000 0.204 74 K C 2.097 178.696 176.600 -0.002 0.000 1.052 74 K CA 1.090 57.375 56.287 -0.003 0.000 0.945 74 K CB 0.013 32.513 32.500 -0.000 0.000 0.722 74 K HN 0.123 nan 8.250 nan 0.000 0.443 75 A N 1.242 124.061 122.820 -0.000 0.000 1.897 75 A HA 0.156 4.477 4.320 0.002 0.000 0.215 75 A C 1.058 178.643 177.584 0.001 0.000 1.181 75 A CA 1.499 53.537 52.037 0.002 0.000 0.620 75 A CB -0.455 18.548 19.000 0.005 0.000 0.821 75 A HN 0.423 nan 8.150 nan 0.000 0.443 76 G N -2.518 106.280 108.800 -0.004 0.000 2.462 76 G HA2 0.331 4.292 3.960 0.002 0.000 0.685 76 G HA3 0.331 4.292 3.960 0.002 0.000 0.685 76 G C -0.370 174.526 174.900 -0.007 0.000 1.295 76 G CA -0.086 45.010 45.100 -0.007 0.000 0.941 76 G HN 1.706 nan 8.290 nan 0.000 0.554 77 V N -2.018 117.888 119.914 -0.012 0.000 3.113 77 V HA 0.971 5.092 4.120 0.002 0.000 0.316 77 V C -0.009 176.086 176.094 0.001 0.000 1.125 77 V CA -0.793 61.499 62.300 -0.013 0.000 1.026 77 V CB 1.923 33.722 31.823 -0.040 0.000 1.080 77 V HN 1.861 nan 8.190 nan 0.000 0.444 78 L N 2.028 123.260 121.223 0.016 0.000 2.445 78 L HA 0.901 5.242 4.340 0.002 0.000 0.262 78 L C -0.449 176.455 176.870 0.057 0.000 0.974 78 L CA 0.080 54.947 54.840 0.046 0.000 0.822 78 L CB 2.391 44.493 42.059 0.073 0.000 1.339 78 L HN 1.217 nan 8.230 nan 0.000 0.409 79 T N 0.013 114.603 114.554 0.059 0.000 2.906 79 T HA 0.596 4.947 4.350 0.002 0.000 0.295 79 T C -0.220 174.556 174.700 0.126 0.000 1.061 79 T CA -0.393 61.717 62.100 0.016 0.000 1.000 79 T CB 1.614 70.440 68.868 -0.071 0.000 1.103 79 T HN 0.597 nan 8.240 nan 0.000 0.486 80 F N -0.961 119.008 119.950 0.031 0.000 2.915 80 F HA 0.543 5.071 4.527 0.002 0.000 0.347 80 F C 0.441 176.260 175.800 0.031 0.000 1.104 80 F CA -0.844 57.163 58.000 0.011 0.000 1.126 80 F CB -0.271 38.701 39.000 -0.047 0.000 1.145 80 F HN 0.619 nan 8.300 nan 0.000 0.541 81 S N 1.384 116.918 115.700 -0.276 0.000 2.560 81 S HA 0.182 4.653 4.470 0.002 0.000 0.284 81 S C 1.357 175.980 174.600 0.038 0.000 1.327 81 S CA 0.372 58.491 58.200 -0.135 0.000 1.055 81 S CB 0.691 63.823 63.200 -0.113 0.000 0.868 81 S HN 0.520 nan 8.310 nan 0.000 0.506 82 S N 3.175 118.921 115.700 0.076 0.000 2.593 82 S HA 0.303 4.774 4.470 0.002 0.000 0.217 82 S C 0.865 175.509 174.600 0.074 0.000 0.966 82 S CA -0.051 58.209 58.200 0.101 0.000 0.914 82 S CB -0.210 63.062 63.200 0.120 0.000 0.776 82 S HN 0.841 nan 8.310 nan 0.000 0.523 83 G N 1.199 110.035 108.800 0.060 0.000 2.795 83 G HA2 0.354 4.315 3.960 0.002 0.000 0.267 83 G HA3 0.354 4.315 3.960 0.002 0.000 0.267 83 G C 0.377 175.305 174.900 0.045 0.000 1.362 83 G CA -0.747 44.385 45.100 0.054 0.000 1.048 83 G HN 0.174 nan 8.290 nan 0.000 0.547 84 N N -0.694 118.021 118.700 0.026 0.000 2.348 84 N HA -0.154 4.587 4.740 0.002 0.000 0.185 84 N C 1.711 177.217 175.510 -0.007 0.000 1.019 84 N CA 1.067 54.113 53.050 -0.006 0.000 0.880 84 N CB -0.289 38.157 38.487 -0.069 0.000 0.965 84 N HN 0.658 nan 8.380 nan 0.000 0.437 85 H N 1.056 120.072 119.070 -0.090 0.000 2.387 85 H HA 0.005 4.562 4.556 0.001 0.000 0.299 85 H C 1.888 177.168 175.328 -0.079 0.000 1.099 85 H CA 1.810 57.797 56.048 -0.102 0.000 1.315 85 H CB -0.183 29.517 29.762 -0.104 0.000 1.380 85 H HN 0.218 nan 8.280 nan 0.000 0.513 86 A N 0.106 122.884 122.820 -0.071 0.000 1.883 86 A HA -0.241 4.080 4.320 0.002 0.000 0.217 86 A C 2.288 179.823 177.584 -0.081 0.000 1.186 86 A CA 1.985 53.963 52.037 -0.098 0.000 0.624 86 A CB -0.468 18.530 19.000 -0.003 0.000 0.822 86 A HN 0.512 nan 8.150 nan 0.000 0.444 87 Q N -0.587 119.204 119.800 -0.015 0.000 2.245 87 Q HA 0.205 4.546 4.340 0.002 0.000 0.201 87 Q C 2.240 178.193 176.000 -0.079 0.000 0.955 87 Q CA 1.370 57.208 55.803 0.057 0.000 0.870 87 Q CB -0.572 28.271 28.738 0.175 0.000 0.945 87 Q HN 0.647 nan 8.270 nan 0.000 0.461 88 A N 0.546 123.299 122.820 -0.111 0.000 1.877 88 A HA -0.159 4.162 4.320 0.002 0.000 0.216 88 A C 1.869 179.355 177.584 -0.163 0.000 1.186 88 A CA 1.184 53.166 52.037 -0.092 0.000 0.620 88 A CB -0.505 18.431 19.000 -0.106 0.000 0.822 88 A HN 0.278 nan 8.150 nan 0.000 0.443 89 I N -0.036 120.356 120.570 -0.297 0.000 2.179 89 I HA -0.230 3.941 4.170 0.002 0.000 0.242 89 I C 2.985 179.004 176.117 -0.164 0.000 1.088 89 I CA 1.430 62.557 61.300 -0.287 0.000 1.357 89 I CB -1.604 36.165 38.000 -0.385 0.000 1.051 89 I HN 0.372 nan 8.210 nan 0.000 0.409 90 A N 0.850 123.604 122.820 -0.110 0.000 1.865 90 A HA -0.243 4.078 4.320 0.002 0.000 0.217 90 A C 2.325 179.870 177.584 -0.065 0.000 1.191 90 A CA 1.818 53.837 52.037 -0.030 0.000 0.623 90 A CB -1.040 18.017 19.000 0.094 0.000 0.826 90 A HN 0.383 nan 8.150 nan 0.000 0.444 91 L N -0.116 120.981 121.223 -0.209 0.000 2.056 91 L HA -0.072 4.269 4.340 0.002 0.000 0.207 91 L C 2.508 179.331 176.870 -0.078 0.000 1.078 91 L CA 2.558 57.218 54.840 -0.300 0.000 0.749 91 L CB -0.767 40.882 42.059 -0.683 0.000 0.901 91 L HN 0.293 nan 8.230 nan 0.000 0.433 92 S N -0.133 115.543 115.700 -0.039 0.000 2.368 92 S HA -0.158 4.313 4.470 0.002 0.000 0.225 92 S C 2.097 176.599 174.600 -0.163 0.000 1.030 92 S CA 1.137 59.259 58.200 -0.131 0.000 0.999 92 S CB -0.610 62.434 63.200 -0.261 0.000 0.844 92 S HN 0.680 nan 8.310 nan 0.000 0.459 93 A N 1.703 124.446 122.820 -0.129 0.000 1.877 93 A HA -0.160 4.161 4.320 0.002 0.000 0.216 93 A C 2.020 179.546 177.584 -0.096 0.000 1.186 93 A CA 1.918 53.891 52.037 -0.107 0.000 0.620 93 A CB -0.566 18.387 19.000 -0.078 0.000 0.822 93 A HN 0.494 nan 8.150 nan 0.000 0.443 94 K N -0.252 120.103 120.400 -0.075 0.000 2.009 94 K HA -0.127 4.194 4.320 0.002 0.000 0.210 94 K C 1.827 178.365 176.600 -0.104 0.000 1.049 94 K CA 1.822 58.075 56.287 -0.057 0.000 0.929 94 K CB -0.367 32.125 32.500 -0.014 0.000 0.714 94 K HN 0.468 nan 8.250 nan 0.000 0.440 95 I N 1.119 121.590 120.570 -0.166 0.000 2.264 95 I HA -0.269 3.902 4.170 0.002 0.000 0.248 95 I C 1.699 177.599 176.117 -0.362 0.000 1.111 95 I CA 1.128 62.241 61.300 -0.312 0.000 1.382 95 I CB -0.035 37.668 38.000 -0.495 0.000 1.060 95 I HN 0.228 nan 8.210 nan 0.000 0.418 96 L N 0.227 121.285 121.223 -0.275 0.000 2.611 96 L HA 0.249 4.590 4.340 0.002 0.000 0.229 96 L C 1.262 178.069 176.870 -0.105 0.000 1.137 96 L CA 0.228 54.949 54.840 -0.198 0.000 0.901 96 L CB -0.263 41.691 42.059 -0.177 0.000 1.098 96 L HN 0.437 nan 8.230 nan 0.000 0.456 97 G N 1.570 110.317 108.800 -0.089 0.000 2.246 97 G HA2 -0.280 3.681 3.960 0.002 0.000 0.273 97 G HA3 -0.280 3.681 3.960 0.002 0.000 0.273 97 G C -0.053 174.822 174.900 -0.041 0.000 1.055 97 G CA 0.028 45.098 45.100 -0.050 0.000 0.851 97 G HN 0.344 nan 8.290 nan 0.000 0.500 98 I N 0.341 120.881 120.570 -0.050 0.000 2.433 98 I HA 0.358 4.529 4.170 0.002 0.000 0.292 98 I C -2.118 173.981 176.117 -0.031 0.000 1.001 98 I CA -2.733 58.543 61.300 -0.040 0.000 1.119 98 I CB 2.213 40.182 38.000 -0.052 0.000 1.289 98 I HN -0.148 nan 8.210 nan 0.000 0.438 99 P HA 0.260 nan 4.420 nan 0.000 0.271 99 P C -1.153 176.140 177.300 -0.012 0.000 1.216 99 P CA -0.254 62.839 63.100 -0.011 0.000 0.776 99 P CB 0.869 32.567 31.700 -0.004 0.000 0.881 100 A N 2.637 125.453 122.820 -0.005 0.000 2.381 100 A HA 0.511 4.832 4.320 0.002 0.000 0.299 100 A C -0.754 176.836 177.584 0.011 0.000 1.049 100 A CA -0.672 51.362 52.037 -0.005 0.000 0.715 100 A CB 1.115 20.104 19.000 -0.017 0.000 1.222 100 A HN 0.386 nan 8.150 nan 0.000 0.428 101 K N 2.497 122.907 120.400 0.017 0.000 2.206 101 K HA 0.592 4.912 4.320 0.002 0.000 0.264 101 K C -1.045 175.581 176.600 0.044 0.000 0.967 101 K CA -0.619 55.688 56.287 0.032 0.000 0.844 101 K CB 1.681 34.202 32.500 0.036 0.000 1.099 101 K HN 0.544 nan 8.250 nan 0.000 0.441 102 I N 4.741 125.344 120.570 0.054 0.000 2.382 102 I HA 0.331 4.502 4.170 0.002 0.000 0.286 102 I C 0.076 176.254 176.117 0.102 0.000 1.002 102 I CA -0.722 60.620 61.300 0.069 0.000 1.135 102 I CB 1.038 39.073 38.000 0.057 0.000 1.288 102 I HN 0.521 nan 8.210 nan 0.000 0.448 103 I N 7.008 127.664 120.570 0.143 0.000 2.352 103 I HA 0.341 4.512 4.170 0.002 0.000 0.290 103 I C 0.106 176.379 176.117 0.260 0.000 1.036 103 I CA 0.101 61.518 61.300 0.194 0.000 1.336 103 I CB 0.642 38.752 38.000 0.183 0.000 1.407 103 I HN 0.431 nan 8.210 nan 0.000 0.497 104 M N 7.866 127.632 119.600 0.277 0.000 2.572 104 M HA 0.487 4.967 4.480 0.002 0.000 0.299 104 M C -2.686 173.676 176.300 0.104 0.000 1.205 104 M CA -1.876 53.568 55.300 0.240 0.000 0.876 104 M CB 2.424 35.086 32.600 0.104 0.000 1.728 104 M HN 0.138 nan 8.290 nan 0.000 0.458 105 P HA 0.181 nan 4.420 nan 0.000 0.275 105 P C 0.317 177.423 177.300 -0.324 0.000 1.228 105 P CA -0.271 62.436 63.100 -0.655 0.000 0.786 105 P CB 0.577 32.026 31.700 -0.418 0.000 0.927 106 L N 1.288 122.314 121.223 -0.329 0.000 2.127 106 L HA -0.171 4.170 4.340 0.002 0.000 0.211 106 L C 1.338 178.145 176.870 -0.105 0.000 1.089 106 L CA 1.627 56.375 54.840 -0.153 0.000 0.757 106 L CB -0.653 41.341 42.059 -0.108 0.000 0.899 106 L HN 0.489 nan 8.230 nan 0.000 0.434 107 D N -0.375 119.950 120.400 -0.125 0.000 2.460 107 D HA 0.128 4.768 4.640 0.002 0.000 0.229 107 D C 0.568 176.827 176.300 -0.068 0.000 1.170 107 D CA -0.187 53.765 54.000 -0.079 0.000 0.827 107 D CB -0.128 40.627 40.800 -0.076 0.000 0.973 107 D HN 0.079 nan 8.370 nan 0.000 0.496 108 A N 1.245 124.025 122.820 -0.067 0.000 2.462 108 A HA 0.391 4.712 4.320 0.002 0.000 0.243 108 A C -2.108 175.461 177.584 -0.025 0.000 1.076 108 A CA -0.957 51.058 52.037 -0.036 0.000 0.773 108 A CB -0.289 18.700 19.000 -0.019 0.000 1.010 108 A HN 0.089 nan 8.150 nan 0.000 0.493 109 P HA -0.016 nan 4.420 nan 0.000 0.261 109 P C 0.852 178.141 177.300 -0.017 0.000 1.183 109 P CA 0.024 63.117 63.100 -0.012 0.000 0.761 109 P CB 0.568 32.266 31.700 -0.002 0.000 0.785 110 E N 3.792 123.980 120.200 -0.020 0.000 2.086 110 E HA -0.269 4.082 4.350 0.002 0.000 0.200 110 E C 1.850 178.431 176.600 -0.032 0.000 1.012 110 E CA 2.237 58.622 56.400 -0.024 0.000 0.812 110 E CB -0.492 29.195 29.700 -0.021 0.000 0.743 110 E HN 0.494 nan 8.360 nan 0.000 0.453 111 A N 0.858 123.661 122.820 -0.028 0.000 1.972 111 A HA -0.192 4.128 4.320 0.002 0.000 0.219 111 A C 2.191 179.743 177.584 -0.053 0.000 1.169 111 A CA 1.870 53.884 52.037 -0.039 0.000 0.635 111 A CB -0.414 18.571 19.000 -0.026 0.000 0.810 111 A HN 0.225 nan 8.150 nan 0.000 0.446 112 K N -0.349 120.031 120.400 -0.035 0.000 2.062 112 K HA -0.033 4.288 4.320 0.002 0.000 0.205 112 K C 1.774 178.346 176.600 -0.047 0.000 1.051 112 K CA 1.316 57.585 56.287 -0.031 0.000 0.941 112 K CB -0.161 32.337 32.500 -0.002 0.000 0.719 112 K HN 0.238 nan 8.250 nan 0.000 0.440 113 V N 1.373 121.263 119.914 -0.040 0.000 2.307 113 V HA -0.221 3.900 4.120 0.002 0.000 0.245 113 V C 2.427 178.477 176.094 -0.072 0.000 1.045 113 V CA 1.973 64.249 62.300 -0.040 0.000 1.024 113 V CB -0.651 31.155 31.823 -0.028 0.000 0.651 113 V HN 0.461 nan 8.190 nan 0.000 0.449 114 A N 0.031 122.801 122.820 -0.083 0.000 1.902 114 A HA -0.120 4.201 4.320 0.002 0.000 0.217 114 A C 2.425 179.895 177.584 -0.190 0.000 1.181 114 A CA 2.117 54.089 52.037 -0.107 0.000 0.623 114 A CB -0.768 18.180 19.000 -0.088 0.000 0.818 114 A HN 0.567 nan 8.150 nan 0.000 0.443 115 A N -0.932 121.744 122.820 -0.240 0.000 1.877 115 A HA -0.091 4.230 4.320 0.002 0.000 0.216 115 A C 2.313 179.472 177.584 -0.710 0.000 1.186 115 A CA 2.314 54.059 52.037 -0.486 0.000 0.620 115 A CB -1.328 17.448 19.000 -0.373 0.000 0.822 115 A HN 0.431 nan 8.150 nan 0.000 0.443 116 T N 0.109 114.472 114.554 -0.317 0.000 2.746 116 T HA -0.144 4.206 4.350 0.002 0.000 0.267 116 T C 1.896 176.541 174.700 -0.091 0.000 1.039 116 T CA 1.788 63.822 62.100 -0.111 0.000 1.142 116 T CB -0.213 68.655 68.868 0.001 0.000 0.866 116 T HN 0.546 nan 8.240 nan 0.000 0.444 117 K N 0.527 120.860 120.400 -0.111 0.000 2.148 117 K HA 0.012 4.333 4.320 0.002 0.000 0.204 117 K C 2.594 179.144 176.600 -0.084 0.000 1.050 117 K CA 1.007 57.254 56.287 -0.067 0.000 0.942 117 K CB -0.344 32.120 32.500 -0.059 0.000 0.724 117 K HN 0.374 nan 8.250 nan 0.000 0.446 118 G N -0.096 108.590 108.800 -0.189 0.000 2.471 118 G HA2 -0.204 3.757 3.960 0.002 0.000 0.219 118 G HA3 -0.204 3.757 3.960 0.002 0.000 0.219 118 G C 0.940 175.808 174.900 -0.054 0.000 1.125 118 G CA 0.434 45.431 45.100 -0.172 0.000 0.775 118 G HN 0.364 nan 8.290 nan 0.000 0.548 119 Y N 0.134 120.420 120.300 -0.024 0.000 2.470 119 Y HA 0.284 4.835 4.550 0.002 0.000 0.284 119 Y C 2.078 177.963 175.900 -0.024 0.000 1.188 119 Y CA -0.303 57.781 58.100 -0.027 0.000 1.269 119 Y CB 0.485 38.928 38.460 -0.028 0.000 1.094 119 Y HN 0.276 nan 8.280 nan 0.000 0.518 120 G N 0.523 109.383 108.800 0.100 0.000 2.184 120 G HA2 -0.285 3.676 3.960 0.002 0.000 0.264 120 G HA3 -0.285 3.676 3.960 0.002 0.000 0.264 120 G C 0.642 175.570 174.900 0.046 0.000 0.975 120 G CA -0.012 45.120 45.100 0.054 0.000 0.642 120 G HN 0.632 nan 8.290 nan 0.000 0.536 121 G N -0.443 108.395 108.800 0.064 0.000 2.442 121 G HA2 0.484 4.445 3.960 0.002 0.000 0.249 121 G HA3 0.484 4.445 3.960 0.002 0.000 0.249 121 G C 0.088 175.005 174.900 0.030 0.000 1.263 121 G CA -0.195 44.934 45.100 0.048 0.000 0.846 121 G HN 0.496 nan 8.290 nan 0.000 0.555 122 Q N 0.808 120.624 119.800 0.026 0.000 2.377 122 Q HA 0.302 4.643 4.340 0.002 0.000 0.249 122 Q C -0.275 175.743 176.000 0.031 0.000 1.005 122 Q CA -0.502 55.315 55.803 0.023 0.000 0.912 122 Q CB 1.906 30.656 28.738 0.021 0.000 1.223 122 Q HN 0.323 nan 8.270 nan 0.000 0.459 123 V N 5.115 125.046 119.914 0.029 0.000 2.508 123 V HA 0.239 4.360 4.120 0.002 0.000 0.281 123 V C 0.170 176.291 176.094 0.045 0.000 1.041 123 V CA 0.008 62.331 62.300 0.038 0.000 1.016 123 V CB 0.442 32.281 31.823 0.027 0.000 0.984 123 V HN 0.646 nan 8.190 nan 0.000 0.478 124 I N 5.879 126.489 120.570 0.067 0.000 2.436 124 I HA 0.468 4.639 4.170 0.002 0.000 0.289 124 I C -0.111 176.073 176.117 0.112 0.000 1.010 124 I CA -0.266 61.080 61.300 0.077 0.000 1.098 124 I CB 1.768 39.816 38.000 0.079 0.000 1.266 124 I HN 0.470 nan 8.210 nan 0.000 0.434 125 M N 6.043 125.699 119.600 0.093 0.000 2.598 125 M HA 0.496 4.977 4.480 0.002 0.000 0.317 125 M C -1.039 175.350 176.300 0.149 0.000 1.201 125 M CA -0.723 54.633 55.300 0.094 0.000 0.971 125 M CB 2.004 34.610 32.600 0.009 0.000 1.657 125 M HN 0.500 nan 8.290 nan 0.000 0.470 126 Y N -1.498 118.820 120.300 0.030 0.000 2.609 126 Y HA 0.641 5.192 4.550 0.001 0.000 0.342 126 Y C -1.288 174.635 175.900 0.037 0.000 1.058 126 Y CA -1.585 56.532 58.100 0.030 0.000 1.055 126 Y CB 0.903 39.378 38.460 0.025 0.000 1.292 126 Y HN 0.565 nan 8.280 nan 0.000 0.476 127 D N 1.699 122.118 120.400 0.033 0.000 2.317 127 D HA 0.169 4.810 4.640 0.002 0.000 0.252 127 D C 1.098 177.384 176.300 -0.024 0.000 1.174 127 D CA -0.257 53.730 54.000 -0.022 0.000 0.866 127 D CB 1.097 41.969 40.800 0.121 0.000 1.127 127 D HN 0.653 nan 8.370 nan 0.000 0.467 128 R N 3.447 123.806 120.500 -0.234 0.000 2.105 128 R HA -0.197 4.144 4.340 0.002 0.000 0.239 128 R C 0.994 177.250 176.300 -0.074 0.000 1.135 128 R CA 1.489 57.475 56.100 -0.190 0.000 0.967 128 R CB -0.392 29.689 30.300 -0.366 0.000 0.861 128 R HN 0.646 nan 8.270 nan 0.000 0.442 129 Y N 0.332 120.658 120.300 0.044 0.000 2.242 129 Y HA -0.127 4.424 4.550 0.002 0.000 0.291 129 Y C 2.582 178.527 175.900 0.074 0.000 1.137 129 Y CA 1.648 59.779 58.100 0.053 0.000 1.181 129 Y CB -0.151 38.325 38.460 0.028 0.000 0.989 129 Y HN 0.047 nan 8.280 nan 0.000 0.527 130 K N 0.055 120.601 120.400 0.244 0.000 2.186 130 K HA -0.127 4.194 4.320 0.002 0.000 0.202 130 K C 0.014 176.708 176.600 0.156 0.000 1.052 130 K CA 1.070 57.461 56.287 0.175 0.000 0.965 130 K CB 0.092 32.685 32.500 0.155 0.000 0.746 130 K HN 0.046 nan 8.250 nan 0.000 0.457 131 D N 1.393 121.934 120.400 0.235 0.000 2.812 131 D HA -0.173 4.468 4.640 0.002 0.000 0.237 131 D C -0.504 175.797 176.300 0.002 0.000 1.162 131 D CA 0.535 54.640 54.000 0.176 0.000 0.740 131 D CB -1.214 39.654 40.800 0.114 0.000 1.000 131 D HN 0.316 nan 8.370 nan 0.000 0.416 132 D N 0.173 120.564 120.400 -0.015 0.000 2.328 132 D HA 0.105 4.746 4.640 0.002 0.000 0.221 132 D C 1.904 178.041 176.300 -0.271 0.000 1.072 132 D CA -0.104 53.842 54.000 -0.091 0.000 0.850 132 D CB 0.217 41.020 40.800 0.006 0.000 0.922 132 D HN 0.450 nan 8.370 nan 0.000 0.516 133 R N 0.496 120.683 120.500 -0.521 0.000 2.143 133 R HA -0.190 4.151 4.340 0.002 0.000 0.239 133 R C 1.923 177.840 176.300 -0.639 0.000 1.126 133 R CA 1.541 57.259 56.100 -0.637 0.000 0.927 133 R CB -0.151 29.774 30.300 -0.626 0.000 0.860 133 R HN 0.342 nan 8.270 nan 0.000 0.433 134 E N 0.280 120.105 120.200 -0.625 0.000 2.058 134 E HA -0.237 4.114 4.350 0.002 0.000 0.194 134 E C 2.031 178.389 176.600 -0.403 0.000 0.997 134 E CA 1.155 57.146 56.400 -0.681 0.000 0.801 134 E CB -0.085 29.381 29.700 -0.390 0.000 0.746 134 E HN 0.097 nan 8.360 nan 0.000 0.450 135 K N 1.094 121.339 120.400 -0.258 0.000 2.032 135 K HA -0.148 4.173 4.320 0.002 0.000 0.209 135 K C 2.025 178.535 176.600 -0.151 0.000 1.048 135 K CA 1.541 57.733 56.287 -0.159 0.000 0.927 135 K CB -0.172 32.264 32.500 -0.105 0.000 0.712 135 K HN 0.041 nan 8.250 nan 0.000 0.441 136 M N -0.454 119.043 119.600 -0.171 0.000 2.086 136 M HA -0.126 4.355 4.480 0.002 0.000 0.261 136 M C 2.232 178.459 176.300 -0.122 0.000 1.067 136 M CA 1.749 56.978 55.300 -0.119 0.000 1.116 136 M CB -0.371 32.169 32.600 -0.100 0.000 1.348 136 M HN 0.308 nan 8.290 nan 0.000 0.407 137 A N 0.351 123.040 122.820 -0.219 0.000 1.908 137 A HA -0.232 4.089 4.320 0.002 0.000 0.218 137 A C 2.133 179.667 177.584 -0.083 0.000 1.181 137 A CA 2.120 54.065 52.037 -0.154 0.000 0.627 137 A CB -0.671 18.114 19.000 -0.358 0.000 0.818 137 A HN 0.470 nan 8.150 nan 0.000 0.445 138 K N -0.664 119.664 120.400 -0.119 0.000 2.001 138 K HA -0.172 4.149 4.320 0.002 0.000 0.208 138 K C 2.183 178.762 176.600 -0.035 0.000 1.048 138 K CA 1.357 57.608 56.287 -0.059 0.000 0.932 138 K CB -0.184 32.275 32.500 -0.069 0.000 0.715 138 K HN 0.399 nan 8.250 nan 0.000 0.437 139 E N 1.282 121.455 120.200 -0.044 0.000 2.038 139 E HA -0.213 4.138 4.350 0.002 0.000 0.195 139 E C 1.959 178.552 176.600 -0.012 0.000 1.000 139 E CA 1.683 58.068 56.400 -0.025 0.000 0.803 139 E CB -0.207 29.476 29.700 -0.028 0.000 0.750 139 E HN 0.425 nan 8.360 nan 0.000 0.448 140 I N 1.058 121.621 120.570 -0.011 0.000 2.202 140 I HA -0.267 3.904 4.170 0.002 0.000 0.242 140 I C 2.757 178.880 176.117 0.010 0.000 1.091 140 I CA 1.365 62.667 61.300 0.003 0.000 1.368 140 I CB -0.540 37.466 38.000 0.010 0.000 1.058 140 I HN 0.121 nan 8.210 nan 0.000 0.410 141 S N 0.728 116.437 115.700 0.014 0.000 2.368 141 S HA -0.207 4.264 4.470 0.002 0.000 0.225 141 S C 1.789 176.399 174.600 0.017 0.000 1.030 141 S CA 1.269 59.483 58.200 0.023 0.000 0.999 141 S CB -0.590 62.632 63.200 0.038 0.000 0.844 141 S HN 0.501 nan 8.310 nan 0.000 0.459 142 E N 1.119 121.325 120.200 0.010 0.000 2.107 142 E HA -0.089 4.262 4.350 0.002 0.000 0.191 142 E C 2.375 178.979 176.600 0.007 0.000 0.982 142 E CA 0.883 57.288 56.400 0.009 0.000 0.809 142 E CB -0.180 29.522 29.700 0.004 0.000 0.756 142 E HN 0.616 nan 8.360 nan 0.000 0.459 143 R N 1.336 121.839 120.500 0.006 0.000 2.090 143 R HA -0.108 4.233 4.340 0.002 0.000 0.228 143 R C 1.363 177.668 176.300 0.008 0.000 1.110 143 R CA 1.294 57.398 56.100 0.006 0.000 0.973 143 R CB 0.182 30.485 30.300 0.004 0.000 0.869 143 R HN 0.077 nan 8.270 nan 0.000 0.440 144 E N -1.111 119.095 120.200 0.009 0.000 2.481 144 E HA 0.135 4.486 4.350 0.002 0.000 0.198 144 E C 0.210 176.817 176.600 0.011 0.000 1.027 144 E CA 0.311 56.717 56.400 0.010 0.000 0.900 144 E CB 1.025 30.733 29.700 0.012 0.000 0.993 144 E HN 0.584 nan 8.360 nan 0.000 0.482 145 G N 2.046 110.853 108.800 0.012 0.000 2.221 145 G HA2 -0.290 3.671 3.960 0.002 0.000 0.265 145 G HA3 -0.290 3.671 3.960 0.002 0.000 0.265 145 G C 0.084 174.993 174.900 0.014 0.000 1.041 145 G CA 0.104 45.212 45.100 0.012 0.000 0.807 145 G HN 0.162 nan 8.290 nan 0.000 0.502 146 L N 0.105 121.339 121.223 0.017 0.000 2.375 146 L HA 0.519 4.860 4.340 0.002 0.000 0.271 146 L C 0.791 177.675 176.870 0.022 0.000 1.107 146 L CA -0.481 54.370 54.840 0.018 0.000 0.806 146 L CB 1.275 43.348 42.059 0.023 0.000 1.146 146 L HN 0.119 nan 8.230 nan 0.000 0.447 147 T N 3.283 117.846 114.554 0.016 0.000 2.829 147 T HA 0.548 4.899 4.350 0.002 0.000 0.282 147 T C -0.049 174.662 174.700 0.017 0.000 0.990 147 T CA -0.277 61.832 62.100 0.016 0.000 1.028 147 T CB 1.056 69.926 68.868 0.004 0.000 0.951 147 T HN 0.269 nan 8.240 nan 0.000 0.460 148 I N 4.194 124.783 120.570 0.032 0.000 2.362 148 I HA 0.357 4.528 4.170 0.002 0.000 0.289 148 I C -0.378 175.741 176.117 0.003 0.000 0.994 148 I CA -0.910 60.414 61.300 0.041 0.000 1.158 148 I CB 1.222 39.287 38.000 0.108 0.000 1.315 148 I HN 0.331 nan 8.210 nan 0.000 0.451 149 I N 8.084 128.645 120.570 -0.014 0.000 2.331 149 I HA 0.337 4.507 4.170 0.002 0.000 0.292 149 I C -2.149 173.947 176.117 -0.036 0.000 0.998 149 I CA -2.595 58.666 61.300 -0.066 0.000 1.267 149 I CB 0.838 38.794 38.000 -0.074 0.000 1.386 149 I HN 0.164 nan 8.210 nan 0.000 0.476 150 P HA 0.103 nan 4.420 nan 0.000 0.268 150 P C -1.807 175.160 177.300 -0.554 0.000 1.205 150 P CA -0.858 62.069 63.100 -0.288 0.000 0.771 150 P CB 0.092 31.671 31.700 -0.202 0.000 0.858 151 P HA -0.127 nan 4.420 nan 0.000 0.226 151 P C 0.210 177.288 177.300 -0.370 0.000 1.153 151 P CA 1.651 64.069 63.100 -1.136 0.000 0.777 151 P CB -0.102 31.221 31.700 -0.627 0.000 0.794 152 Y N -3.509 116.673 120.300 -0.196 0.000 2.528 152 Y HA 0.394 4.945 4.550 0.001 0.000 0.279 152 Y C 0.489 176.415 175.900 0.043 0.000 1.133 152 Y CA -0.542 57.541 58.100 -0.028 0.000 1.047 152 Y CB -0.920 37.549 38.460 0.015 0.000 1.353 152 Y HN -0.312 nan 8.280 nan 0.000 0.551 153 D N 1.871 122.143 120.400 -0.214 0.000 2.688 153 D HA 0.172 4.813 4.640 0.002 0.000 0.228 153 D C -1.155 175.160 176.300 0.026 0.000 1.116 153 D CA 0.784 54.821 54.000 0.062 0.000 1.023 153 D CB -0.761 40.065 40.800 0.044 0.000 1.100 153 D HN 0.605 nan 8.370 nan 0.000 0.487 154 H N -0.447 118.510 119.070 -0.187 0.000 3.087 154 H HA 0.258 4.815 4.556 0.001 0.000 0.348 154 H C -2.163 172.915 175.328 -0.416 0.000 1.092 154 H CA -1.360 54.452 56.048 -0.393 0.000 1.285 154 H CB 1.911 31.528 29.762 -0.241 0.000 1.875 154 H HN -0.084 nan 8.280 nan 0.000 0.512 155 P HA -0.220 nan 4.420 nan 0.000 0.216 155 P C 0.938 178.254 177.300 0.027 0.000 1.153 155 P CA 1.501 64.341 63.100 -0.432 0.000 0.858 155 P CB 0.235 31.591 31.700 -0.574 0.000 0.789 156 H N -1.448 117.703 119.070 0.136 0.000 2.395 156 H HA -0.010 4.547 4.556 0.002 0.000 0.299 156 H C 1.998 177.383 175.328 0.094 0.000 1.070 156 H CA 0.715 56.849 56.048 0.142 0.000 1.356 156 H CB -1.235 28.634 29.762 0.177 0.000 1.401 156 H HN -0.052 nan 8.280 nan 0.000 0.524 157 V N 1.726 121.791 119.914 0.252 0.000 2.270 157 V HA -0.234 3.887 4.120 0.002 0.000 0.245 157 V C 2.681 178.862 176.094 0.146 0.000 1.043 157 V CA 1.773 64.153 62.300 0.134 0.000 1.014 157 V CB -0.851 31.020 31.823 0.081 0.000 0.645 157 V HN 0.348 nan 8.190 nan 0.000 0.447 158 L N 0.977 122.283 121.223 0.138 0.000 2.083 158 L HA 0.020 4.361 4.340 0.002 0.000 0.209 158 L C 2.402 179.343 176.870 0.118 0.000 1.083 158 L CA 2.423 57.346 54.840 0.138 0.000 0.752 158 L CB -1.384 40.751 42.059 0.127 0.000 0.899 158 L HN 0.110 nan 8.230 nan 0.000 0.433 159 A N 0.726 123.605 122.820 0.099 0.000 1.902 159 A HA -0.002 4.319 4.320 0.002 0.000 0.217 159 A C 2.389 180.013 177.584 0.068 0.000 1.181 159 A CA 1.674 53.753 52.037 0.070 0.000 0.623 159 A CB -1.669 17.360 19.000 0.048 0.000 0.818 159 A HN 0.568 nan 8.150 nan 0.000 0.443 160 G N -0.957 107.889 108.800 0.076 0.000 2.418 160 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 160 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 160 G C 1.471 176.443 174.900 0.120 0.000 1.158 160 G CA 0.941 46.083 45.100 0.068 0.000 0.771 160 G HN 0.493 nan 8.290 nan 0.000 0.545 161 Q N 0.631 120.534 119.800 0.171 0.000 2.181 161 Q HA -0.067 4.273 4.340 0.002 0.000 0.205 161 Q C 2.661 178.738 176.000 0.128 0.000 0.980 161 Q CA 1.322 57.266 55.803 0.235 0.000 0.862 161 Q CB -1.045 27.862 28.738 0.283 0.000 0.905 161 Q HN 0.458 nan 8.270 nan 0.000 0.429 162 G N 1.302 110.169 108.800 0.112 0.000 2.498 162 G HA2 -0.220 3.741 3.960 0.002 0.000 0.219 162 G HA3 -0.220 3.741 3.960 0.002 0.000 0.219 162 G C 1.498 176.482 174.900 0.140 0.000 1.119 162 G CA 1.392 46.563 45.100 0.118 0.000 0.766 162 G HN 0.531 nan 8.290 nan 0.000 0.552 163 T N -1.487 113.140 114.554 0.121 0.000 3.007 163 T HA 0.251 4.602 4.350 0.002 0.000 0.270 163 T C 2.453 177.217 174.700 0.106 0.000 1.107 163 T CA 1.345 63.517 62.100 0.120 0.000 1.118 163 T CB -0.087 68.837 68.868 0.092 0.000 0.889 163 T HN 0.265 nan 8.240 nan 0.000 0.506 164 A N 1.912 124.789 122.820 0.094 0.000 1.873 164 A HA 0.375 4.696 4.320 0.002 0.000 0.215 164 A C 2.842 180.436 177.584 0.016 0.000 1.186 164 A CA 1.663 53.736 52.037 0.061 0.000 0.616 164 A CB -1.427 17.605 19.000 0.053 0.000 0.823 164 A HN 0.719 nan 8.150 nan 0.000 0.442 165 A N -0.139 122.702 122.820 0.034 0.000 1.902 165 A HA -0.161 4.160 4.320 0.002 0.000 0.217 165 A C 2.124 179.758 177.584 0.084 0.000 1.181 165 A CA 2.036 54.085 52.037 0.021 0.000 0.623 165 A CB -0.488 18.604 19.000 0.153 0.000 0.818 165 A HN 0.585 nan 8.150 nan 0.000 0.443 166 K N -0.059 120.441 120.400 0.167 0.000 2.032 166 K HA -0.234 4.087 4.320 0.002 0.000 0.209 166 K C 1.883 178.430 176.600 -0.089 0.000 1.048 166 K CA 1.936 58.301 56.287 0.131 0.000 0.927 166 K CB -0.242 32.450 32.500 0.320 0.000 0.712 166 K HN 0.597 nan 8.250 nan 0.000 0.441 167 E N 0.390 120.579 120.200 -0.019 0.000 2.110 167 E HA -0.205 4.145 4.350 0.002 0.000 0.193 167 E C 1.986 178.511 176.600 -0.124 0.000 0.988 167 E CA 1.120 57.493 56.400 -0.044 0.000 0.804 167 E CB -0.103 29.600 29.700 0.006 0.000 0.745 167 E HN 0.228 nan 8.360 nan 0.000 0.458 168 L N 0.114 121.227 121.223 -0.184 0.000 2.017 168 L HA -0.161 4.180 4.340 0.002 0.000 0.208 168 L C 1.885 178.515 176.870 -0.400 0.000 1.073 168 L CA 1.729 56.391 54.840 -0.297 0.000 0.745 168 L CB -0.502 41.316 42.059 -0.402 0.000 0.894 168 L HN 0.071 nan 8.230 nan 0.000 0.432 169 F N 0.128 119.844 119.950 -0.391 0.000 2.171 169 F HA -0.165 4.363 4.527 0.001 0.000 0.300 169 F C 2.409 177.930 175.800 -0.466 0.000 1.090 169 F CA 1.466 59.160 58.000 -0.511 0.000 1.293 169 F CB -0.313 38.155 39.000 -0.886 0.000 1.013 169 F HN 0.197 nan 8.300 nan 0.000 0.486 170 E N -0.228 119.793 120.200 -0.299 0.000 2.204 170 E HA -0.215 4.136 4.350 0.002 0.000 0.194 170 E C 1.935 178.498 176.600 -0.062 0.000 0.989 170 E CA 1.066 57.399 56.400 -0.112 0.000 0.824 170 E CB -0.131 29.545 29.700 -0.039 0.000 0.756 170 E HN 0.520 nan 8.360 nan 0.000 0.477 171 E N 0.499 120.636 120.200 -0.105 0.000 2.075 171 E HA -0.102 4.249 4.350 0.002 0.000 0.190 171 E C 1.959 178.483 176.600 -0.126 0.000 0.969 171 E CA 1.112 57.461 56.400 -0.085 0.000 0.815 171 E CB 0.478 30.134 29.700 -0.073 0.000 0.776 171 E HN 0.202 nan 8.360 nan 0.000 0.457 172 V N -2.800 116.975 119.914 -0.231 0.000 3.660 172 V HA 0.463 4.584 4.120 0.002 0.000 0.276 172 V C 0.873 176.797 176.094 -0.284 0.000 1.317 172 V CA 0.403 62.482 62.300 -0.369 0.000 1.097 172 V CB -0.187 31.144 31.823 -0.821 0.000 0.863 172 V HN 0.390 nan 8.190 nan 0.000 0.438 173 G N 0.808 109.523 108.800 -0.142 0.000 2.568 173 G HA2 -0.139 3.822 3.960 0.002 0.000 0.222 173 G HA3 -0.139 3.822 3.960 0.002 0.000 0.222 173 G C -2.799 172.141 174.900 0.066 0.000 1.321 173 G CA -0.392 44.693 45.100 -0.024 0.000 0.893 173 G HN 0.518 nan 8.290 nan 0.000 0.569 174 P HA 0.505 nan 4.420 nan 0.000 0.267 174 P C -0.096 177.280 177.300 0.126 0.000 1.200 174 P CA 0.098 63.278 63.100 0.134 0.000 0.772 174 P CB 0.432 32.164 31.700 0.054 0.000 0.855 175 L N 2.250 123.614 121.223 0.235 0.000 2.388 175 L HA 0.359 4.700 4.340 0.002 0.000 0.264 175 L C 0.805 177.769 176.870 0.157 0.000 0.998 175 L CA -0.565 54.377 54.840 0.169 0.000 0.817 175 L CB 2.221 44.360 42.059 0.135 0.000 1.338 175 L HN 0.289 nan 8.230 nan 0.000 0.414 176 D N 1.126 121.603 120.400 0.128 0.000 2.271 176 D HA 0.169 4.810 4.640 0.002 0.000 0.206 176 D C 0.300 176.654 176.300 0.091 0.000 0.967 176 D CA 0.624 54.684 54.000 0.101 0.000 0.867 176 D CB 0.999 41.864 40.800 0.108 0.000 0.960 176 D HN 0.491 nan 8.370 nan 0.000 0.509 177 A N 0.555 123.450 122.820 0.124 0.000 2.520 177 A HA 0.575 4.896 4.320 0.002 0.000 0.298 177 A C -1.832 175.807 177.584 0.091 0.000 1.051 177 A CA -0.578 51.512 52.037 0.089 0.000 0.690 177 A CB 1.865 21.014 19.000 0.247 0.000 1.281 177 A HN 0.057 nan 8.150 nan 0.000 0.402 178 L N 1.809 122.992 121.223 -0.067 0.000 2.406 178 L HA 0.832 5.173 4.340 0.002 0.000 0.272 178 L C -1.955 174.845 176.870 -0.116 0.000 0.980 178 L CA -0.387 54.449 54.840 -0.007 0.000 0.831 178 L CB 1.056 43.124 42.059 0.014 0.000 1.253 178 L HN 0.533 nan 8.230 nan 0.000 0.406 179 F N 4.850 124.849 119.950 0.082 0.000 2.427 179 F HA 0.730 5.258 4.527 0.001 0.000 0.346 179 F C -0.070 175.756 175.800 0.043 0.000 1.120 179 F CA -0.655 57.409 58.000 0.106 0.000 1.033 179 F CB 1.903 40.966 39.000 0.105 0.000 1.126 179 F HN 0.139 nan 8.300 nan 0.000 0.462 180 V N 2.111 122.118 119.914 0.155 0.000 2.709 180 V HA 0.316 4.437 4.120 0.002 0.000 0.308 180 V C -0.448 175.674 176.094 0.046 0.000 1.062 180 V CA -1.253 61.082 62.300 0.057 0.000 0.901 180 V CB 1.832 33.643 31.823 -0.020 0.000 1.003 180 V HN 0.864 nan 8.190 nan 0.000 0.425 181 C N 4.659 123.971 119.300 0.019 0.000 2.662 181 C HA 0.476 4.936 4.460 0.002 0.000 0.420 181 C C 0.155 175.139 174.990 -0.008 0.000 1.314 181 C CA -0.139 58.895 59.018 0.027 0.000 1.963 181 C CB -0.104 27.663 27.740 0.045 0.000 2.686 181 C HN 0.683 nan 8.230 nan 0.000 0.609 182 L N 3.046 124.270 121.223 0.001 0.000 2.376 182 L HA 0.733 5.074 4.340 0.002 0.000 0.275 182 L C 0.218 177.064 176.870 -0.042 0.000 0.987 182 L CA 0.468 55.293 54.840 -0.026 0.000 0.828 182 L CB 1.135 43.175 42.059 -0.030 0.000 1.249 182 L HN 0.811 nan 8.230 nan 0.000 0.409 183 G N 2.571 111.322 108.800 -0.081 0.000 2.667 183 G HA2 0.284 4.245 3.960 0.002 0.000 0.209 183 G HA3 0.284 4.245 3.960 0.002 0.000 0.209 183 G C 0.693 175.396 174.900 -0.330 0.000 1.963 183 G CA 0.259 45.272 45.100 -0.145 0.000 0.728 183 G HN 0.762 nan 8.290 nan 0.000 0.807 184 G N -0.555 107.853 108.800 -0.654 0.000 2.623 184 G HA2 0.371 4.332 3.960 0.002 0.000 0.214 184 G HA3 0.371 4.332 3.960 0.002 0.000 0.214 184 G C 1.209 175.745 174.900 -0.606 0.000 1.138 184 G CA 1.117 45.375 45.100 -1.403 0.000 0.794 184 G HN 1.938 nan 8.290 nan 0.000 0.535 185 G N -1.314 107.339 108.800 -0.245 0.000 2.163 185 G HA2 -0.088 3.873 3.960 0.002 0.000 0.213 185 G HA3 -0.088 3.873 3.960 0.002 0.000 0.213 185 G C 1.209 176.160 174.900 0.085 0.000 0.991 185 G CA 0.605 45.692 45.100 -0.022 0.000 0.653 185 G HN 0.908 nan 8.290 nan 0.000 0.518 186 G N 0.442 109.330 108.800 0.147 0.000 2.404 186 G HA2 0.136 4.097 3.960 0.002 0.000 0.215 186 G HA3 0.136 4.097 3.960 0.002 0.000 0.215 186 G C 1.734 176.709 174.900 0.124 0.000 1.174 186 G CA 1.627 46.853 45.100 0.209 0.000 0.780 186 G HN 0.943 nan 8.290 nan 0.000 0.537 187 L N 0.131 121.376 121.223 0.035 0.000 2.017 187 L HA 0.074 4.415 4.340 0.002 0.000 0.208 187 L C 2.563 179.370 176.870 -0.106 0.000 1.073 187 L CA 1.556 56.272 54.840 -0.207 0.000 0.745 187 L CB -0.684 40.989 42.059 -0.643 0.000 0.894 187 L HN 0.185 nan 8.230 nan 0.000 0.432 188 L N -0.561 120.624 121.223 -0.062 0.000 2.012 188 L HA -0.204 4.137 4.340 0.002 0.000 0.210 188 L C 2.796 179.674 176.870 0.013 0.000 1.073 188 L CA 2.286 57.108 54.840 -0.029 0.000 0.748 188 L CB -1.017 41.028 42.059 -0.024 0.000 0.891 188 L HN 0.621 nan 8.230 nan 0.000 0.431 189 S N -1.259 114.470 115.700 0.048 0.000 2.368 189 S HA -0.083 4.388 4.470 0.002 0.000 0.225 189 S C 2.113 176.763 174.600 0.082 0.000 1.030 189 S CA 0.819 59.063 58.200 0.074 0.000 0.999 189 S CB -1.577 61.689 63.200 0.109 0.000 0.844 189 S HN 0.484 nan 8.310 nan 0.000 0.459 190 G N 1.126 109.976 108.800 0.083 0.000 2.408 190 G HA2 -0.092 3.869 3.960 0.002 0.000 0.217 190 G HA3 -0.092 3.869 3.960 0.002 0.000 0.217 190 G C 1.591 176.561 174.900 0.115 0.000 1.150 190 G CA 0.907 46.067 45.100 0.100 0.000 0.776 190 G HN 0.585 nan 8.290 nan 0.000 0.542 191 S N 1.003 116.750 115.700 0.078 0.000 2.383 191 S HA 0.056 4.527 4.470 0.002 0.000 0.227 191 S C 2.754 177.432 174.600 0.130 0.000 1.026 191 S CA 1.025 59.286 58.200 0.102 0.000 0.981 191 S CB -0.259 62.960 63.200 0.033 0.000 0.818 191 S HN 0.563 nan 8.310 nan 0.000 0.472 192 A N 1.637 124.506 122.820 0.081 0.000 1.898 192 A HA 0.022 4.342 4.320 0.002 0.000 0.216 192 A C 2.088 179.723 177.584 0.084 0.000 1.181 192 A CA 1.021 53.094 52.037 0.059 0.000 0.620 192 A CB -0.711 18.305 19.000 0.028 0.000 0.819 192 A HN 0.438 nan 8.150 nan 0.000 0.442 193 L N -0.781 120.515 121.223 0.121 0.000 2.012 193 L HA -0.235 4.106 4.340 0.002 0.000 0.210 193 L C 3.133 180.142 176.870 0.232 0.000 1.073 193 L CA 1.251 56.190 54.840 0.164 0.000 0.748 193 L CB -0.642 41.529 42.059 0.187 0.000 0.891 193 L HN 0.454 nan 8.230 nan 0.000 0.431 194 A N -0.057 122.946 122.820 0.306 0.000 1.877 194 A HA -0.154 4.167 4.320 0.002 0.000 0.216 194 A C 2.536 180.210 177.584 0.151 0.000 1.186 194 A CA 1.737 54.012 52.037 0.397 0.000 0.620 194 A CB -0.734 18.557 19.000 0.484 0.000 0.822 194 A HN 0.406 nan 8.150 nan 0.000 0.443 195 A N -0.470 122.417 122.820 0.110 0.000 1.877 195 A HA -0.167 4.154 4.320 0.002 0.000 0.216 195 A C 2.182 179.630 177.584 -0.228 0.000 1.186 195 A CA 1.585 53.547 52.037 -0.125 0.000 0.620 195 A CB -0.481 18.593 19.000 0.123 0.000 0.822 195 A HN 0.363 nan 8.150 nan 0.000 0.443 196 R N -0.890 119.547 120.500 -0.105 0.000 2.105 196 R HA -0.161 4.180 4.340 0.002 0.000 0.239 196 R C 2.043 178.222 176.300 -0.200 0.000 1.135 196 R CA 1.923 57.950 56.100 -0.123 0.000 0.967 196 R CB -1.179 29.088 30.300 -0.055 0.000 0.861 196 R HN 0.873 nan 8.270 nan 0.000 0.442 197 H N -0.274 118.577 119.070 -0.365 0.000 2.268 197 H HA -0.018 4.539 4.556 0.001 0.000 0.304 197 H C 1.768 176.706 175.328 -0.649 0.000 1.064 197 H CA 1.799 57.489 56.048 -0.596 0.000 1.316 197 H CB -0.440 28.640 29.762 -1.137 0.000 1.386 197 H HN 0.062 nan 8.280 nan 0.000 0.496 198 F N 0.147 119.622 119.950 -0.791 0.000 2.186 198 F HA 0.156 4.684 4.527 0.001 0.000 0.299 198 F C 1.320 176.716 175.800 -0.674 0.000 1.090 198 F CA 0.978 58.487 58.000 -0.819 0.000 1.307 198 F CB 0.133 38.556 39.000 -0.961 0.000 1.019 198 F HN 0.293 nan 8.300 nan 0.000 0.489 199 A N -0.775 121.749 122.820 -0.493 0.000 2.984 199 A HA 0.453 4.773 4.320 0.002 0.000 0.320 199 A C -1.954 175.505 177.584 -0.208 0.000 1.142 199 A CA -1.063 50.803 52.037 -0.284 0.000 0.772 199 A CB 0.025 18.921 19.000 -0.175 0.000 1.195 199 A HN -0.051 nan 8.150 nan 0.000 0.459 200 P HA -0.184 nan 4.420 nan 0.000 0.217 200 P C 0.904 178.144 177.300 -0.099 0.000 1.151 200 P CA 1.393 64.407 63.100 -0.142 0.000 0.849 200 P CB 0.236 31.855 31.700 -0.134 0.000 0.787 201 N N -2.025 116.626 118.700 -0.082 0.000 2.322 201 N HA 0.001 4.742 4.740 0.002 0.000 0.194 201 N C 0.044 175.527 175.510 -0.045 0.000 1.126 201 N CA 0.044 53.061 53.050 -0.055 0.000 0.845 201 N CB -0.397 38.068 38.487 -0.036 0.000 0.976 201 N HN 0.169 nan 8.380 nan 0.000 0.475 202 C N 2.640 121.911 119.300 -0.049 0.000 2.576 202 C HA 0.145 4.606 4.460 0.002 0.000 0.401 202 C C 0.451 175.378 174.990 -0.106 0.000 1.314 202 C CA -0.624 58.379 59.018 -0.025 0.000 1.855 202 C CB -0.389 27.385 27.740 0.056 0.000 2.537 202 C HN 0.235 nan 8.230 nan 0.000 0.578 203 E N 4.237 124.339 120.200 -0.163 0.000 2.290 203 E HA 0.236 4.587 4.350 0.002 0.000 0.277 203 E C -0.373 175.871 176.600 -0.593 0.000 1.035 203 E CA 0.118 56.278 56.400 -0.402 0.000 0.873 203 E CB 1.187 30.630 29.700 -0.428 0.000 1.029 203 E HN 0.571 nan 8.360 nan 0.000 0.419 204 V N 5.197 124.743 119.914 -0.614 0.000 2.370 204 V HA 0.300 4.421 4.120 0.002 0.000 0.283 204 V C -0.672 175.027 176.094 -0.657 0.000 1.023 204 V CA -0.672 61.336 62.300 -0.488 0.000 0.857 204 V CB 0.278 31.967 31.823 -0.223 0.000 0.985 204 V HN 0.494 nan 8.190 nan 0.000 0.443 205 Y N 2.170 122.280 120.300 -0.317 0.000 2.376 205 Y HA 0.713 5.264 4.550 0.002 0.000 0.340 205 Y C 0.765 176.546 175.900 -0.198 0.000 0.965 205 Y CA -0.723 57.189 58.100 -0.314 0.000 1.078 205 Y CB 2.240 40.412 38.460 -0.481 0.000 1.193 205 Y HN 0.716 nan 8.280 nan 0.000 0.452 206 G N 1.395 110.188 108.800 -0.013 0.000 2.412 206 G HA2 0.594 4.555 3.960 0.002 0.000 0.318 206 G HA3 0.594 4.555 3.960 0.002 0.000 0.318 206 G C -1.461 173.450 174.900 0.018 0.000 1.146 206 G CA -0.637 44.450 45.100 -0.021 0.000 0.882 206 G HN 0.432 nan 8.290 nan 0.000 0.501 207 V N 1.374 121.310 119.914 0.036 0.000 2.577 207 V HA 0.457 4.578 4.120 0.002 0.000 0.303 207 V C -0.420 175.688 176.094 0.024 0.000 1.042 207 V CA -0.768 61.559 62.300 0.046 0.000 0.872 207 V CB 1.573 33.455 31.823 0.097 0.000 0.998 207 V HN 0.869 nan 8.190 nan 0.000 0.423 208 E N 5.149 125.356 120.200 0.011 0.000 2.320 208 E HA 0.519 4.870 4.350 0.002 0.000 0.264 208 E C -2.768 173.835 176.600 0.006 0.000 0.923 208 E CA -2.208 54.194 56.400 0.004 0.000 0.796 208 E CB 2.755 32.453 29.700 -0.005 0.000 1.262 208 E HN 0.430 nan 8.360 nan 0.000 0.428 209 P HA -0.021 nan 4.420 nan 0.000 0.276 209 P C -0.006 177.297 177.300 0.005 0.000 1.230 209 P CA 0.129 63.231 63.100 0.005 0.000 0.776 209 P CB 0.776 32.480 31.700 0.007 0.000 0.888 210 E N 2.887 123.088 120.200 0.003 0.000 2.171 210 E HA -0.236 4.115 4.350 0.002 0.000 0.197 210 E C 1.594 178.200 176.600 0.010 0.000 0.997 210 E CA 1.507 57.910 56.400 0.005 0.000 0.810 210 E CB -0.782 28.919 29.700 0.002 0.000 0.738 210 E HN 0.442 nan 8.360 nan 0.000 0.467 211 A N 1.387 124.214 122.820 0.012 0.000 2.066 211 A HA 0.098 4.419 4.320 0.002 0.000 0.218 211 A C 1.822 179.415 177.584 0.016 0.000 1.157 211 A CA 0.951 52.997 52.037 0.016 0.000 0.670 211 A CB -0.142 18.870 19.000 0.020 0.000 0.804 211 A HN 0.329 nan 8.150 nan 0.000 0.453 212 G N 0.613 109.420 108.800 0.011 0.000 4.782 212 G HA2 0.361 4.322 3.960 0.002 0.000 0.327 212 G HA3 0.361 4.322 3.960 0.002 0.000 0.327 212 G C -0.100 174.801 174.900 0.001 0.000 1.466 212 G CA 0.042 45.146 45.100 0.006 0.000 1.017 212 G HN 0.625 nan 8.290 nan 0.000 0.543 213 N N 0.390 119.095 118.700 0.009 0.000 2.466 213 N HA 0.021 4.762 4.740 0.002 0.000 0.251 213 N C 1.109 176.628 175.510 0.014 0.000 1.164 213 N CA -0.090 52.967 53.050 0.012 0.000 0.888 213 N CB 0.410 38.909 38.487 0.020 0.000 1.177 213 N HN 0.355 nan 8.380 nan 0.000 0.498 214 D N 0.115 120.515 120.400 0.000 0.000 2.178 214 D HA -0.176 4.465 4.640 0.002 0.000 0.201 214 D C 1.767 178.057 176.300 -0.017 0.000 0.980 214 D CA 1.239 55.234 54.000 -0.008 0.000 0.842 214 D CB -0.507 40.278 40.800 -0.025 0.000 0.948 214 D HN 0.448 nan 8.370 nan 0.000 0.472 215 G N 0.634 109.427 108.800 -0.013 0.000 2.402 215 G HA2 -0.313 3.648 3.960 0.002 0.000 0.216 215 G HA3 -0.313 3.648 3.960 0.002 0.000 0.216 215 G C 1.615 176.566 174.900 0.085 0.000 1.162 215 G CA 0.733 45.842 45.100 0.014 0.000 0.777 215 G HN 0.375 nan 8.290 nan 0.000 0.539 216 Q N -0.213 119.629 119.800 0.069 0.000 2.050 216 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 216 Q C 2.685 178.783 176.000 0.165 0.000 0.980 216 Q CA 1.516 57.390 55.803 0.118 0.000 0.840 216 Q CB -0.147 28.634 28.738 0.071 0.000 0.898 216 Q HN 0.610 nan 8.270 nan 0.000 0.424 217 Q N -0.485 119.370 119.800 0.093 0.000 2.084 217 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 217 Q C 2.252 178.295 176.000 0.071 0.000 0.978 217 Q CA 1.614 57.462 55.803 0.074 0.000 0.844 217 Q CB 0.008 28.769 28.738 0.038 0.000 0.898 217 Q HN 0.280 nan 8.270 nan 0.000 0.426 218 S N 0.646 116.364 115.700 0.030 0.000 2.368 218 S HA -0.134 4.336 4.470 0.002 0.000 0.225 218 S C 1.523 176.239 174.600 0.194 0.000 1.030 218 S CA 0.904 59.052 58.200 -0.088 0.000 0.999 218 S CB -0.340 62.604 63.200 -0.426 0.000 0.844 218 S HN 0.331 nan 8.310 nan 0.000 0.459 219 F N 3.171 123.239 119.950 0.197 0.000 2.126 219 F HA -0.130 4.398 4.527 0.001 0.000 0.299 219 F C 2.267 178.174 175.800 0.177 0.000 1.096 219 F CA 1.260 59.431 58.000 0.286 0.000 1.255 219 F CB -0.094 39.018 39.000 0.187 0.000 0.997 219 F HN 0.006 nan 8.300 nan 0.000 0.479 220 R N 0.511 121.117 120.500 0.177 0.000 2.062 220 R HA -0.118 4.223 4.340 0.002 0.000 0.229 220 R C 2.257 178.566 176.300 0.016 0.000 1.128 220 R CA 1.477 57.609 56.100 0.053 0.000 0.960 220 R CB -1.178 29.178 30.300 0.092 0.000 0.855 220 R HN 0.308 nan 8.270 nan 0.000 0.432 221 K N 0.026 120.457 120.400 0.052 0.000 2.217 221 K HA -0.088 4.233 4.320 0.002 0.000 0.202 221 K C 0.698 177.335 176.600 0.062 0.000 1.051 221 K CA 1.240 57.552 56.287 0.041 0.000 0.952 221 K CB 0.039 32.557 32.500 0.031 0.000 0.736 221 K HN 0.371 nan 8.250 nan 0.000 0.453 222 G N 0.265 109.147 108.800 0.138 0.000 2.143 222 G HA2 -0.214 3.747 3.960 0.002 0.000 0.249 222 G HA3 -0.214 3.747 3.960 0.002 0.000 0.249 222 G C -0.271 174.816 174.900 0.312 0.000 0.981 222 G CA 0.486 45.716 45.100 0.216 0.000 0.665 222 G HN 0.384 nan 8.290 nan 0.000 0.528 223 S N -0.818 114.986 115.700 0.173 0.000 2.564 223 S HA 0.668 5.139 4.470 0.002 0.000 0.274 223 S C -0.066 174.368 174.600 -0.277 0.000 1.124 223 S CA -0.830 57.396 58.200 0.044 0.000 0.869 223 S CB 2.016 65.236 63.200 0.033 0.000 1.105 223 S HN 0.419 nan 8.310 nan 0.000 0.472 224 I N 2.257 122.618 120.570 -0.348 0.000 2.533 224 I HA 0.167 4.338 4.170 0.002 0.000 0.284 224 I C -0.607 175.435 176.117 -0.125 0.000 1.109 224 I CA -0.203 60.842 61.300 -0.425 0.000 1.412 224 I CB 0.468 38.293 38.000 -0.292 0.000 1.396 224 I HN 0.244 nan 8.210 nan 0.000 0.543 225 V N 6.538 126.373 119.914 -0.131 0.000 2.427 225 V HA 0.263 4.384 4.120 0.002 0.000 0.286 225 V C -0.353 175.765 176.094 0.040 0.000 1.034 225 V CA -0.713 61.605 62.300 0.029 0.000 0.893 225 V CB 1.298 33.121 31.823 -0.000 0.000 0.982 225 V HN 0.548 nan 8.190 nan 0.000 0.452 226 H N 4.395 123.474 119.070 0.015 0.000 2.463 226 H HA 0.782 5.339 4.556 0.002 0.000 0.332 226 H C 0.003 175.363 175.328 0.054 0.000 1.127 226 H CA -0.447 55.645 56.048 0.073 0.000 1.238 226 H CB 1.448 31.249 29.762 0.066 0.000 1.478 226 H HN 0.735 nan 8.280 nan 0.000 0.499 227 I N -1.785 118.879 120.570 0.156 0.000 3.074 227 I HA 0.493 4.664 4.170 0.002 0.000 0.310 227 I C -0.838 175.334 176.117 0.092 0.000 1.153 227 I CA -1.250 60.109 61.300 0.098 0.000 0.993 227 I CB 2.539 40.573 38.000 0.056 0.000 1.237 227 I HN 0.236 nan 8.210 nan 0.000 0.443 228 D N 2.351 122.794 120.400 0.071 0.000 2.362 228 D HA 0.128 4.768 4.640 0.002 0.000 0.242 228 D C -0.117 176.214 176.300 0.051 0.000 1.132 228 D CA 0.173 54.211 54.000 0.063 0.000 0.907 228 D CB 1.234 42.066 40.800 0.053 0.000 1.195 228 D HN 0.580 nan 8.370 nan 0.000 0.429 229 T N 3.849 118.432 114.554 0.049 0.000 2.750 229 T HA 0.081 4.432 4.350 0.002 0.000 0.277 229 T C -1.873 172.849 174.700 0.036 0.000 0.996 229 T CA -0.654 61.470 62.100 0.040 0.000 1.195 229 T CB 0.089 68.983 68.868 0.044 0.000 0.963 229 T HN 0.240 nan 8.240 nan 0.000 0.516 230 P HA 0.272 nan 4.420 nan 0.000 0.278 230 P C -0.675 176.645 177.300 0.033 0.000 1.238 230 P CA -0.673 62.444 63.100 0.029 0.000 0.794 230 P CB 0.920 32.633 31.700 0.021 0.000 0.955 231 K N 1.334 121.755 120.400 0.035 0.000 2.285 231 K HA 0.492 4.813 4.320 0.002 0.000 0.286 231 K C 0.214 176.839 176.600 0.042 0.000 1.072 231 K CA -0.077 56.234 56.287 0.041 0.000 0.913 231 K CB 0.665 33.190 32.500 0.041 0.000 1.067 231 K HN 0.482 nan 8.250 nan 0.000 0.479 232 T N 0.795 115.378 114.554 0.048 0.000 2.827 232 T HA 0.198 4.549 4.350 0.002 0.000 0.328 232 T C 0.597 175.334 174.700 0.062 0.000 1.598 232 T CA -0.864 61.263 62.100 0.046 0.000 1.043 232 T CB 0.708 69.593 68.868 0.029 0.000 1.447 232 T HN 0.561 nan 8.240 nan 0.000 0.491 233 I N 1.105 121.708 120.570 0.055 0.000 3.291 233 I HA 0.466 4.637 4.170 0.002 0.000 0.279 233 I C 1.255 177.393 176.117 0.034 0.000 1.294 233 I CA 0.295 61.639 61.300 0.073 0.000 1.428 233 I CB -0.298 37.685 38.000 -0.028 0.000 1.070 233 I HN 0.532 nan 8.210 nan 0.000 0.478 234 A N 3.339 126.170 122.820 0.019 0.000 3.037 234 A HA 0.060 4.381 4.320 0.002 0.000 0.272 234 A C 1.353 178.964 177.584 0.047 0.000 1.723 234 A CA -0.063 51.989 52.037 0.025 0.000 1.413 234 A CB -0.834 18.177 19.000 0.019 0.000 1.112 234 A HN 0.630 nan 8.150 nan 0.000 0.606 235 D N 1.404 121.844 120.400 0.066 0.000 2.311 235 D HA -0.150 4.491 4.640 0.002 0.000 0.212 235 D C 1.181 177.517 176.300 0.060 0.000 0.972 235 D CA 1.388 55.429 54.000 0.070 0.000 0.887 235 D CB -0.040 40.813 40.800 0.087 0.000 0.915 235 D HN 0.469 nan 8.370 nan 0.000 0.497 236 G N -0.207 108.630 108.800 0.061 0.000 3.042 236 G HA2 0.337 4.298 3.960 0.002 0.000 0.212 236 G HA3 0.337 4.298 3.960 0.002 0.000 0.212 236 G C 1.030 175.959 174.900 0.049 0.000 1.166 236 G CA 0.276 45.413 45.100 0.063 0.000 0.767 236 G HN 0.443 nan 8.290 nan 0.000 0.546 237 A N -0.157 122.683 122.820 0.032 0.000 2.616 237 A HA 0.424 4.745 4.320 0.002 0.000 0.294 237 A C 1.024 178.603 177.584 -0.008 0.000 1.091 237 A CA -0.267 51.773 52.037 0.005 0.000 0.971 237 A CB 0.165 19.173 19.000 0.013 0.000 1.222 237 A HN 0.259 nan 8.150 nan 0.000 0.521 238 Q N 0.890 120.691 119.800 0.002 0.000 2.228 238 Q HA 0.067 4.408 4.340 0.002 0.000 0.211 238 Q C -0.258 175.730 176.000 -0.019 0.000 0.890 238 Q CA -0.069 55.735 55.803 0.003 0.000 0.953 238 Q CB 0.079 28.831 28.738 0.025 0.000 1.053 238 Q HN 0.632 nan 8.270 nan 0.000 0.471 239 T N 0.651 115.169 114.554 -0.060 0.000 2.946 239 T HA -0.055 4.296 4.350 0.002 0.000 0.311 239 T C 0.987 175.615 174.700 -0.121 0.000 1.063 239 T CA 0.270 62.299 62.100 -0.119 0.000 1.139 239 T CB 0.915 69.642 68.868 -0.234 0.000 0.994 239 T HN 0.304 nan 8.240 nan 0.000 0.547 240 Q N 0.765 120.466 119.800 -0.165 0.000 2.398 240 Q HA 0.072 4.413 4.340 0.002 0.000 0.204 240 Q C 0.028 175.969 176.000 -0.098 0.000 0.932 240 Q CA 0.567 56.319 55.803 -0.086 0.000 0.916 240 Q CB 0.209 28.957 28.738 0.016 0.000 1.024 240 Q HN 0.948 nan 8.270 nan 0.000 0.504 241 H N -3.715 115.279 119.070 -0.127 0.000 3.024 241 H HA 0.351 4.908 4.556 0.001 0.000 0.324 241 H C -1.303 173.924 175.328 -0.168 0.000 1.347 241 H CA -0.926 54.963 56.048 -0.265 0.000 1.182 241 H CB 0.035 29.402 29.762 -0.657 0.000 1.889 241 H HN -0.154 nan 8.280 nan 0.000 0.528 242 L N 1.016 122.249 121.223 0.018 0.000 2.475 242 L HA 0.541 4.882 4.340 0.002 0.000 0.253 242 L C 1.337 178.399 176.870 0.320 0.000 1.198 242 L CA -0.170 54.704 54.840 0.057 0.000 0.814 242 L CB 0.578 42.656 42.059 0.032 0.000 1.134 242 L HN 0.948 nan 8.230 nan 0.000 0.478 243 G N -0.277 108.774 108.800 0.418 0.000 2.537 243 G HA2 0.095 4.056 3.960 0.002 0.000 0.273 243 G HA3 0.095 4.056 3.960 0.002 0.000 0.273 243 G C 0.470 175.576 174.900 0.342 0.000 1.189 243 G CA -0.495 44.902 45.100 0.496 0.000 0.881 243 G HN 0.689 nan 8.290 nan 0.000 0.535 244 N N -0.424 118.432 118.700 0.261 0.000 2.135 244 N HA -0.106 4.635 4.740 0.002 0.000 0.186 244 N C 1.875 177.467 175.510 0.137 0.000 1.027 244 N CA 1.197 54.339 53.050 0.153 0.000 0.849 244 N CB -0.302 38.183 38.487 -0.002 0.000 1.002 244 N HN 0.628 nan 8.380 nan 0.000 0.425 245 Y N 1.553 121.931 120.300 0.130 0.000 2.145 245 Y HA -0.186 4.365 4.550 0.002 0.000 0.286 245 Y C 2.942 178.916 175.900 0.123 0.000 1.145 245 Y CA 1.792 59.949 58.100 0.094 0.000 1.148 245 Y CB -0.936 37.558 38.460 0.057 0.000 0.981 245 Y HN 0.209 nan 8.280 nan 0.000 0.507 246 T N -2.115 112.651 114.554 0.354 0.000 2.746 246 T HA -0.267 4.084 4.350 0.002 0.000 0.267 246 T C 1.793 176.645 174.700 0.254 0.000 1.039 246 T CA 1.320 63.585 62.100 0.274 0.000 1.142 246 T CB -1.014 68.023 68.868 0.282 0.000 0.866 246 T HN 0.276 nan 8.240 nan 0.000 0.444 247 F N 2.384 122.415 119.950 0.134 0.000 2.186 247 F HA 0.078 4.606 4.527 0.002 0.000 0.299 247 F C 2.516 178.375 175.800 0.098 0.000 1.090 247 F CA 0.849 58.916 58.000 0.111 0.000 1.307 247 F CB -0.749 38.310 39.000 0.098 0.000 1.019 247 F HN 0.145 nan 8.300 nan 0.000 0.489 248 S N 0.739 116.421 115.700 -0.030 0.000 2.383 248 S HA -0.180 4.291 4.470 0.002 0.000 0.229 248 S C 2.146 176.667 174.600 -0.131 0.000 1.030 248 S CA 1.734 59.848 58.200 -0.144 0.000 1.002 248 S CB -0.437 62.739 63.200 -0.040 0.000 0.829 248 S HN 0.429 nan 8.310 nan 0.000 0.467 249 I N 0.570 121.123 120.570 -0.030 0.000 2.400 249 I HA -0.048 4.123 4.170 0.002 0.000 0.248 249 I C 1.949 178.054 176.117 -0.019 0.000 1.109 249 I CA 0.779 62.078 61.300 -0.002 0.000 1.425 249 I CB -0.262 37.775 38.000 0.061 0.000 1.094 249 I HN 0.214 nan 8.210 nan 0.000 0.425 250 I N 1.074 121.640 120.570 -0.006 0.000 2.163 250 I HA -0.340 3.831 4.170 0.002 0.000 0.243 250 I C 2.612 178.768 176.117 0.065 0.000 1.085 250 I CA 1.528 62.851 61.300 0.039 0.000 1.347 250 I CB -0.351 37.724 38.000 0.124 0.000 1.044 250 I HN 0.191 nan 8.210 nan 0.000 0.408 251 K N 0.977 121.277 120.400 -0.167 0.000 2.152 251 K HA -0.210 4.111 4.320 0.002 0.000 0.206 251 K C 1.771 178.322 176.600 -0.082 0.000 1.048 251 K CA 1.616 57.781 56.287 -0.204 0.000 0.933 251 K CB 0.081 32.165 32.500 -0.693 0.000 0.721 251 K HN 0.420 nan 8.250 nan 0.000 0.447 252 E N -0.569 119.584 120.200 -0.078 0.000 2.216 252 E HA -0.019 4.332 4.350 0.002 0.000 0.192 252 E C 1.044 177.643 176.600 -0.002 0.000 0.973 252 E CA 0.589 56.962 56.400 -0.045 0.000 0.851 252 E CB 0.436 30.104 29.700 -0.054 0.000 0.804 252 E HN 0.171 nan 8.360 nan 0.000 0.477 253 K N 0.529 120.937 120.400 0.014 0.000 2.413 253 K HA 0.218 4.539 4.320 0.002 0.000 0.204 253 K C -0.499 176.102 176.600 0.002 0.000 1.041 253 K CA -0.066 56.225 56.287 0.008 0.000 1.082 253 K CB 1.845 34.349 32.500 0.005 0.000 0.871 253 K HN -0.139 nan 8.250 nan 0.000 0.535 254 V N 1.860 121.798 119.914 0.040 0.000 2.435 254 V HA 0.071 4.192 4.120 0.002 0.000 0.290 254 V C 0.520 176.624 176.094 0.016 0.000 1.030 254 V CA -0.478 61.797 62.300 -0.042 0.000 0.881 254 V CB 1.754 33.502 31.823 -0.124 0.000 0.983 254 V HN 0.146 nan 8.190 nan 0.000 0.445 255 D N 1.924 122.252 120.400 -0.120 0.000 2.162 255 D HA 0.040 4.681 4.640 0.002 0.000 0.203 255 D C 0.252 176.597 176.300 0.075 0.000 0.967 255 D CA 1.296 55.272 54.000 -0.040 0.000 0.840 255 D CB 0.558 41.210 40.800 -0.246 0.000 0.972 255 D HN 0.634 nan 8.370 nan 0.000 0.482 256 D N -1.215 119.109 120.400 -0.127 0.000 2.683 256 D HA 0.205 4.846 4.640 0.002 0.000 0.246 256 D C -1.783 174.366 176.300 -0.252 0.000 1.238 256 D CA -0.576 53.348 54.000 -0.126 0.000 0.759 256 D CB 1.548 42.488 40.800 0.234 0.000 1.349 256 D HN -0.317 nan 8.370 nan 0.000 0.426 257 I N 2.407 122.797 120.570 -0.300 0.000 2.406 257 I HA 0.441 4.612 4.170 0.002 0.000 0.290 257 I C -0.101 175.988 176.117 -0.046 0.000 0.999 257 I CA -0.497 60.694 61.300 -0.183 0.000 1.124 257 I CB 0.924 38.799 38.000 -0.209 0.000 1.289 257 I HN 0.365 nan 8.210 nan 0.000 0.441 258 L N 5.005 126.214 121.223 -0.024 0.000 2.313 258 L HA 0.770 5.111 4.340 0.002 0.000 0.268 258 L C 0.355 177.222 176.870 -0.004 0.000 1.010 258 L CA -0.648 54.180 54.840 -0.019 0.000 0.814 258 L CB 2.106 44.141 42.059 -0.041 0.000 1.304 258 L HN 0.670 nan 8.230 nan 0.000 0.441 259 T N -1.122 113.428 114.554 -0.008 0.000 2.900 259 T HA 0.776 5.127 4.350 0.002 0.000 0.295 259 T C -0.646 174.044 174.700 -0.016 0.000 1.044 259 T CA -0.730 61.367 62.100 -0.005 0.000 0.995 259 T CB 1.910 70.778 68.868 -0.000 0.000 1.072 259 T HN 0.571 nan 8.240 nan 0.000 0.473 260 V N -0.635 119.271 119.914 -0.014 0.000 3.040 260 V HA 0.941 5.062 4.120 0.002 0.000 0.312 260 V C 0.132 176.213 176.094 -0.021 0.000 1.115 260 V CA -0.835 61.448 62.300 -0.028 0.000 0.998 260 V CB 1.434 33.236 31.823 -0.036 0.000 1.042 260 V HN 1.343 nan 8.190 nan 0.000 0.433 261 S N 0.216 115.900 115.700 -0.028 0.000 2.652 261 S HA 0.364 4.835 4.470 0.002 0.000 0.270 261 S C 0.423 175.009 174.600 -0.023 0.000 1.243 261 S CA -0.024 58.165 58.200 -0.019 0.000 0.999 261 S CB 1.260 64.448 63.200 -0.019 0.000 0.973 261 S HN 0.784 nan 8.310 nan 0.000 0.544 262 D N 0.640 121.032 120.400 -0.015 0.000 2.178 262 D HA -0.094 4.547 4.640 0.002 0.000 0.201 262 D C 1.706 177.987 176.300 -0.032 0.000 0.980 262 D CA 1.402 55.386 54.000 -0.026 0.000 0.842 262 D CB -0.333 40.466 40.800 -0.002 0.000 0.948 262 D HN 0.863 nan 8.370 nan 0.000 0.472 263 E N 0.752 120.942 120.200 -0.016 0.000 2.085 263 E HA -0.218 4.133 4.350 0.002 0.000 0.194 263 E C 1.638 178.220 176.600 -0.030 0.000 0.994 263 E CA 1.063 57.455 56.400 -0.014 0.000 0.801 263 E CB 0.116 29.810 29.700 -0.010 0.000 0.743 263 E HN 0.324 nan 8.360 nan 0.000 0.453 264 E N 0.229 120.404 120.200 -0.043 0.000 2.106 264 E HA -0.156 4.194 4.350 0.002 0.000 0.192 264 E C 2.289 178.857 176.600 -0.053 0.000 0.984 264 E CA 0.870 57.233 56.400 -0.062 0.000 0.806 264 E CB -0.018 29.636 29.700 -0.077 0.000 0.750 264 E HN 0.333 nan 8.360 nan 0.000 0.458 265 L N 0.713 121.908 121.223 -0.047 0.000 2.046 265 L HA -0.202 4.138 4.340 0.002 0.000 0.208 265 L C 2.446 179.289 176.870 -0.045 0.000 1.077 265 L CA 1.006 55.822 54.840 -0.039 0.000 0.747 265 L CB -0.406 41.613 42.059 -0.066 0.000 0.896 265 L HN 0.180 nan 8.230 nan 0.000 0.432 266 I N -0.212 120.314 120.570 -0.074 0.000 2.226 266 I HA -0.296 3.875 4.170 0.002 0.000 0.245 266 I C 2.135 178.260 176.117 0.014 0.000 1.100 266 I CA 1.223 62.491 61.300 -0.054 0.000 1.374 266 I CB -0.446 37.539 38.000 -0.025 0.000 1.057 266 I HN 0.290 nan 8.210 nan 0.000 0.413 267 D N 0.191 120.596 120.400 0.007 0.000 2.144 267 D HA -0.204 4.437 4.640 0.002 0.000 0.199 267 D C 2.196 178.536 176.300 0.068 0.000 0.984 267 D CA 1.227 55.244 54.000 0.028 0.000 0.834 267 D CB -0.495 40.299 40.800 -0.011 0.000 0.955 267 D HN 0.404 nan 8.370 nan 0.000 0.465 268 C N 0.700 120.023 119.300 0.039 0.000 2.453 268 C HA -0.021 4.440 4.460 0.002 0.000 0.277 268 C C 2.790 177.868 174.990 0.147 0.000 1.262 268 C CA 0.226 59.283 59.018 0.066 0.000 1.718 268 C CB -1.290 26.485 27.740 0.059 0.000 2.031 268 C HN 0.340 nan 8.230 nan 0.000 0.480 269 L N 0.930 122.264 121.223 0.185 0.000 2.042 269 L HA -0.176 4.164 4.340 0.002 0.000 0.210 269 L C 2.644 179.665 176.870 0.252 0.000 1.076 269 L CA 1.938 56.948 54.840 0.283 0.000 0.749 269 L CB -0.559 41.618 42.059 0.197 0.000 0.893 269 L HN 0.367 nan 8.230 nan 0.000 0.432 270 K N -0.844 119.651 120.400 0.159 0.000 2.057 270 K HA -0.209 4.112 4.320 0.002 0.000 0.206 270 K C 2.003 178.679 176.600 0.126 0.000 1.050 270 K CA 1.792 58.145 56.287 0.109 0.000 0.935 270 K CB -0.381 32.163 32.500 0.075 0.000 0.715 270 K HN 0.271 nan 8.250 nan 0.000 0.439 271 F N 0.746 120.706 119.950 0.017 0.000 2.102 271 F HA -0.264 4.264 4.527 0.001 0.000 0.298 271 F C 1.911 177.707 175.800 -0.007 0.000 1.105 271 F CA 1.443 59.435 58.000 -0.014 0.000 1.239 271 F CB -0.223 38.760 39.000 -0.029 0.000 0.991 271 F HN -0.021 nan 8.300 nan 0.000 0.474 272 Y N 0.386 120.784 120.300 0.162 0.000 2.165 272 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 272 Y C 2.577 178.422 175.900 -0.092 0.000 1.155 272 Y CA 1.106 59.192 58.100 -0.023 0.000 1.164 272 Y CB -1.428 37.050 38.460 0.031 0.000 0.978 272 Y HN 0.180 nan 8.280 nan 0.000 0.513 273 A N -0.505 122.412 122.820 0.162 0.000 1.854 273 A HA 0.000 4.321 4.320 0.002 0.000 0.214 273 A C 2.444 180.015 177.584 -0.021 0.000 1.192 273 A CA 1.747 53.845 52.037 0.102 0.000 0.611 273 A CB -1.171 17.907 19.000 0.130 0.000 0.832 273 A HN 0.356 nan 8.150 nan 0.000 0.442 274 A N -1.071 121.697 122.820 -0.086 0.000 1.930 274 A HA -0.016 4.305 4.320 0.002 0.000 0.215 274 A C 2.231 179.672 177.584 -0.239 0.000 1.176 274 A CA 1.207 53.163 52.037 -0.136 0.000 0.632 274 A CB -0.227 18.706 19.000 -0.112 0.000 0.819 274 A HN 0.353 nan 8.150 nan 0.000 0.445 275 R N -1.422 118.797 120.500 -0.468 0.000 2.175 275 R HA 0.306 4.647 4.340 0.002 0.000 0.202 275 R C 1.504 177.555 176.300 -0.415 0.000 1.018 275 R CA 0.895 56.646 56.100 -0.582 0.000 1.029 275 R CB -0.313 29.230 30.300 -1.260 0.000 0.959 275 R HN 0.551 nan 8.270 nan 0.000 0.480 276 M N 0.634 120.019 119.600 -0.357 0.000 2.337 276 M HA 0.141 4.622 4.480 0.002 0.000 0.256 276 M C -0.305 175.933 176.300 -0.104 0.000 1.075 276 M CA 0.048 55.223 55.300 -0.209 0.000 1.024 276 M CB 0.659 33.133 32.600 -0.209 0.000 1.429 276 M HN -0.214 nan 8.290 nan 0.000 0.497 277 K N 1.363 121.718 120.400 -0.076 0.000 3.117 277 K HA -0.147 4.174 4.320 0.002 0.000 0.269 277 K C -0.621 175.998 176.600 0.032 0.000 1.098 277 K CA 0.774 57.053 56.287 -0.014 0.000 0.785 277 K CB -2.814 29.674 32.500 -0.020 0.000 1.242 277 K HN 0.681 nan 8.250 nan 0.000 0.491 278 I N -3.942 116.644 120.570 0.027 0.000 2.689 278 I HA 0.550 4.721 4.170 0.002 0.000 0.299 278 I C 0.130 176.252 176.117 0.008 0.000 1.059 278 I CA -1.566 59.742 61.300 0.014 0.000 1.055 278 I CB 2.283 40.204 38.000 -0.131 0.000 1.243 278 I HN -0.226 nan 8.210 nan 0.000 0.425 279 V N 5.378 125.270 119.914 -0.037 0.000 2.406 279 V HA 0.418 4.538 4.120 0.002 0.000 0.272 279 V C 0.051 176.014 176.094 -0.218 0.000 1.043 279 V CA -0.383 61.832 62.300 -0.142 0.000 0.915 279 V CB 1.183 32.828 31.823 -0.297 0.000 0.988 279 V HN 0.545 nan 8.190 nan 0.000 0.466 280 V N 5.220 125.057 119.914 -0.129 0.000 2.577 280 V HA 0.375 4.496 4.120 0.002 0.000 0.303 280 V C 0.085 176.189 176.094 0.016 0.000 1.042 280 V CA -0.917 61.312 62.300 -0.118 0.000 0.872 280 V CB 1.991 33.706 31.823 -0.179 0.000 0.998 280 V HN 1.019 nan 8.190 nan 0.000 0.423 281 E N 5.357 125.554 120.200 -0.004 0.000 2.390 281 E HA 0.221 4.572 4.350 0.002 0.000 0.261 281 E C -2.062 174.588 176.600 0.084 0.000 1.076 281 E CA -1.418 55.020 56.400 0.062 0.000 0.905 281 E CB 0.663 30.392 29.700 0.048 0.000 0.984 281 E HN 0.326 nan 8.360 nan 0.000 0.427 282 P HA -0.240 nan 4.420 nan 0.000 0.217 282 P C 1.088 178.403 177.300 0.026 0.000 1.158 282 P CA 1.865 64.947 63.100 -0.029 0.000 0.887 282 P CB -0.065 31.541 31.700 -0.156 0.000 0.792 283 T N -1.392 113.192 114.554 0.050 0.000 2.833 283 T HA -0.086 4.265 4.350 0.002 0.000 0.269 283 T C 1.900 176.658 174.700 0.096 0.000 1.054 283 T CA 1.618 63.759 62.100 0.068 0.000 1.135 283 T CB -1.224 67.691 68.868 0.080 0.000 0.869 283 T HN 0.240 nan 8.240 nan 0.000 0.466 284 G N -0.413 108.449 108.800 0.102 0.000 2.776 284 G HA2 -0.083 3.878 3.960 0.002 0.000 0.209 284 G HA3 -0.083 3.878 3.960 0.002 0.000 0.209 284 G C 1.329 176.336 174.900 0.178 0.000 1.145 284 G CA 0.272 45.440 45.100 0.114 0.000 0.791 284 G HN 0.528 nan 8.290 nan 0.000 0.530 285 C N 0.012 119.432 119.300 0.199 0.000 2.799 285 C HA 0.342 4.803 4.460 0.002 0.000 0.267 285 C C 2.593 177.704 174.990 0.201 0.000 1.257 285 C CA -0.449 58.744 59.018 0.291 0.000 1.702 285 C CB -0.829 27.054 27.740 0.238 0.000 1.934 285 C HN 0.449 nan 8.230 nan 0.000 0.594 286 L N 1.736 123.043 121.223 0.139 0.000 2.042 286 L HA -0.197 4.144 4.340 0.002 0.000 0.210 286 L C 2.785 179.728 176.870 0.123 0.000 1.076 286 L CA 2.227 57.127 54.840 0.099 0.000 0.749 286 L CB -0.571 41.535 42.059 0.079 0.000 0.893 286 L HN 0.500 nan 8.230 nan 0.000 0.432 287 S N -0.514 115.292 115.700 0.176 0.000 2.355 287 S HA -0.229 4.242 4.470 0.002 0.000 0.222 287 S C 1.948 176.643 174.600 0.158 0.000 1.031 287 S CA 1.024 59.356 58.200 0.220 0.000 0.993 287 S CB -0.901 62.441 63.200 0.237 0.000 0.859 287 S HN 0.338 nan 8.310 nan 0.000 0.453 288 F N 3.091 123.061 119.950 0.034 0.000 2.206 288 F HA 0.299 4.827 4.527 0.002 0.000 0.298 288 F C 2.519 178.236 175.800 -0.139 0.000 1.090 288 F CA 0.169 58.125 58.000 -0.073 0.000 1.323 288 F CB -1.004 38.025 39.000 0.048 0.000 1.028 288 F HN 0.282 nan 8.300 nan 0.000 0.492 289 A N 0.393 123.128 122.820 -0.142 0.000 1.908 289 A HA -0.087 4.234 4.320 0.002 0.000 0.218 289 A C 2.462 179.886 177.584 -0.267 0.000 1.181 289 A CA 1.952 53.842 52.037 -0.245 0.000 0.627 289 A CB -1.514 17.430 19.000 -0.094 0.000 0.818 289 A HN 0.445 nan 8.150 nan 0.000 0.445 290 A N -0.215 122.503 122.820 -0.171 0.000 1.898 290 A HA 0.191 4.512 4.320 0.002 0.000 0.216 290 A C 2.528 179.929 177.584 -0.305 0.000 1.181 290 A CA 2.047 54.006 52.037 -0.130 0.000 0.620 290 A CB -1.078 17.970 19.000 0.081 0.000 0.819 290 A HN 1.081 nan 8.150 nan 0.000 0.442 291 A N 0.102 122.514 122.820 -0.680 0.000 1.883 291 A HA -0.216 4.105 4.320 0.002 0.000 0.217 291 A C 2.240 179.584 177.584 -0.401 0.000 1.186 291 A CA 1.708 53.189 52.037 -0.927 0.000 0.624 291 A CB -0.521 17.844 19.000 -1.059 0.000 0.822 291 A HN 0.575 nan 8.150 nan 0.000 0.444 292 R N -0.526 119.692 120.500 -0.471 0.000 2.081 292 R HA -0.070 4.271 4.340 0.002 0.000 0.235 292 R C 2.343 178.367 176.300 -0.460 0.000 1.131 292 R CA 1.158 56.943 56.100 -0.525 0.000 0.960 292 R CB -0.539 29.377 30.300 -0.640 0.000 0.856 292 R HN 0.495 nan 8.270 nan 0.000 0.436 293 A N 1.610 124.223 122.820 -0.345 0.000 2.131 293 A HA -0.129 4.192 4.320 0.002 0.000 0.220 293 A C 1.766 179.215 177.584 -0.225 0.000 1.158 293 A CA 1.472 53.360 52.037 -0.247 0.000 0.665 293 A CB -0.403 18.488 19.000 -0.181 0.000 0.795 293 A HN 0.480 nan 8.150 nan 0.000 0.460 294 M N -2.091 117.357 119.600 -0.253 0.000 2.848 294 M HA 0.271 4.752 4.480 0.002 0.000 0.420 294 M C 0.727 176.881 176.300 -0.244 0.000 1.304 294 M CA 0.095 55.281 55.300 -0.191 0.000 0.844 294 M CB 0.168 32.705 32.600 -0.105 0.000 1.451 294 M HN 0.210 nan 8.290 nan 0.000 0.511 295 K N 0.487 120.597 120.400 -0.483 0.000 2.286 295 K HA -0.171 4.149 4.320 0.002 0.000 0.203 295 K C 0.780 177.154 176.600 -0.377 0.000 1.045 295 K CA 2.342 58.177 56.287 -0.755 0.000 0.935 295 K CB -0.504 31.133 32.500 -1.439 0.000 0.737 295 K HN 0.533 nan 8.250 nan 0.000 0.460 296 E N 1.872 121.918 120.200 -0.255 0.000 2.208 296 E HA -0.088 4.263 4.350 0.002 0.000 0.193 296 E C 1.099 177.655 176.600 -0.073 0.000 0.988 296 E CA 1.041 57.354 56.400 -0.145 0.000 0.828 296 E CB -0.071 29.556 29.700 -0.122 0.000 0.763 296 E HN 0.408 nan 8.360 nan 0.000 0.478 297 K N 0.377 120.744 120.400 -0.054 0.000 2.404 297 K HA 0.229 4.550 4.320 0.002 0.000 0.194 297 K C 0.617 177.251 176.600 0.057 0.000 1.023 297 K CA 0.133 56.423 56.287 0.005 0.000 1.094 297 K CB 0.304 32.812 32.500 0.013 0.000 0.841 297 K HN 0.149 nan 8.250 nan 0.000 0.523 298 L N 1.643 122.902 121.223 0.058 0.000 2.818 298 L HA 0.062 4.403 4.340 0.002 0.000 0.243 298 L C 1.136 178.080 176.870 0.124 0.000 1.185 298 L CA -0.419 54.506 54.840 0.142 0.000 0.988 298 L CB -0.224 41.979 42.059 0.240 0.000 1.292 298 L HN 0.103 nan 8.230 nan 0.000 0.519 299 K N 0.879 121.321 120.400 0.070 0.000 2.584 299 K HA -0.333 3.988 4.320 0.002 0.000 0.159 299 K C 0.224 176.874 176.600 0.085 0.000 0.671 299 K CA 2.230 58.553 56.287 0.060 0.000 0.850 299 K CB -1.051 31.478 32.500 0.049 0.000 0.276 299 K HN 0.312 nan 8.250 nan 0.000 1.055 300 N N 2.170 120.918 118.700 0.079 0.000 2.380 300 N HA 0.126 4.867 4.740 0.002 0.000 0.255 300 N C -0.266 175.302 175.510 0.097 0.000 1.158 300 N CA -0.057 53.042 53.050 0.082 0.000 0.878 300 N CB 0.641 39.166 38.487 0.064 0.000 1.138 300 N HN 0.343 nan 8.380 nan 0.000 0.509 301 K N 0.701 121.173 120.400 0.119 0.000 2.102 301 K HA 0.334 4.655 4.320 0.002 0.000 0.244 301 K C 0.286 176.980 176.600 0.157 0.000 1.021 301 K CA -0.292 56.075 56.287 0.134 0.000 0.913 301 K CB 1.227 33.819 32.500 0.152 0.000 1.062 301 K HN -0.080 nan 8.250 nan 0.000 0.485 302 R N 1.338 121.947 120.500 0.182 0.000 2.229 302 R HA 0.378 4.719 4.340 0.002 0.000 0.332 302 R C -0.587 175.861 176.300 0.247 0.000 0.989 302 R CA -0.293 55.971 56.100 0.272 0.000 0.842 302 R CB 0.444 30.896 30.300 0.254 0.000 1.119 302 R HN 0.427 nan 8.270 nan 0.000 0.456 303 I N 1.308 122.025 120.570 0.245 0.000 2.433 303 I HA 0.405 4.576 4.170 0.002 0.000 0.292 303 I C 0.588 176.796 176.117 0.152 0.000 1.001 303 I CA -0.838 60.582 61.300 0.200 0.000 1.119 303 I CB 2.263 40.368 38.000 0.174 0.000 1.289 303 I HN 0.595 nan 8.210 nan 0.000 0.438 304 G N 6.707 115.574 108.800 0.112 0.000 2.356 304 G HA2 0.684 4.645 3.960 0.002 0.000 0.322 304 G HA3 0.684 4.645 3.960 0.002 0.000 0.322 304 G C -0.720 174.190 174.900 0.016 0.000 1.125 304 G CA -0.320 44.776 45.100 -0.007 0.000 0.885 304 G HN 0.333 nan 8.290 nan 0.000 0.467 305 I N 3.264 123.760 120.570 -0.124 0.000 2.418 305 I HA 0.278 4.449 4.170 0.002 0.000 0.287 305 I C -0.575 175.542 176.117 0.001 0.000 1.008 305 I CA -1.020 60.243 61.300 -0.062 0.000 1.104 305 I CB 1.810 39.623 38.000 -0.311 0.000 1.264 305 I HN 0.217 nan 8.210 nan 0.000 0.438 306 I N 7.038 127.639 120.570 0.051 0.000 2.301 306 I HA 0.279 4.450 4.170 0.002 0.000 0.292 306 I C 0.486 176.634 176.117 0.051 0.000 1.046 306 I CA -0.340 60.970 61.300 0.017 0.000 1.282 306 I CB 0.793 38.772 38.000 -0.036 0.000 1.409 306 I HN 0.326 nan 8.210 nan 0.000 0.484 307 I N 6.267 126.855 120.570 0.031 0.000 2.294 307 I HA 0.012 4.183 4.170 0.002 0.000 0.295 307 I C 1.645 177.762 176.117 -0.000 0.000 1.098 307 I CA -0.019 61.273 61.300 -0.013 0.000 1.277 307 I CB 0.813 38.703 38.000 -0.185 0.000 1.434 307 I HN 0.645 nan 8.210 nan 0.000 0.498 308 S N 4.221 119.963 115.700 0.070 0.000 2.399 308 S HA 0.057 4.528 4.470 0.002 0.000 0.231 308 S C 0.907 175.667 174.600 0.267 0.000 1.022 308 S CA 0.556 58.891 58.200 0.226 0.000 0.983 308 S CB 0.033 63.392 63.200 0.265 0.000 0.803 308 S HN 0.755 nan 8.310 nan 0.000 0.480 309 G N -1.774 107.082 108.800 0.093 0.000 2.523 309 G HA2 0.502 4.463 3.960 0.002 0.000 0.291 309 G HA3 0.502 4.463 3.960 0.002 0.000 0.291 309 G C -0.180 174.690 174.900 -0.049 0.000 1.450 309 G CA -0.261 44.856 45.100 0.030 0.000 0.790 309 G HN 0.568 nan 8.290 nan 0.000 0.496 310 G N -0.582 108.178 108.800 -0.067 0.000 3.979 310 G HA2 0.202 4.163 3.960 0.002 0.000 0.287 310 G HA3 0.202 4.163 3.960 0.002 0.000 0.287 310 G C -0.076 174.772 174.900 -0.088 0.000 1.011 310 G CA -0.267 44.768 45.100 -0.110 0.000 0.818 310 G HN 0.372 nan 8.290 nan 0.000 0.470 311 N N 1.593 120.271 118.700 -0.036 0.000 2.605 311 N HA 0.245 4.986 4.740 0.002 0.000 0.258 311 N C -0.911 174.602 175.510 0.005 0.000 1.156 311 N CA 0.195 53.236 53.050 -0.016 0.000 1.008 311 N CB 1.858 40.349 38.487 0.007 0.000 1.354 311 N HN 0.105 nan 8.380 nan 0.000 0.509 312 V N 1.316 121.222 119.914 -0.013 0.000 2.588 312 V HA 0.210 4.331 4.120 0.002 0.000 0.304 312 V C -0.270 175.856 176.094 0.054 0.000 1.042 312 V CA -1.078 61.255 62.300 0.055 0.000 0.877 312 V CB 2.038 33.924 31.823 0.106 0.000 0.996 312 V HN 0.475 nan 8.190 nan 0.000 0.425 313 D N 5.745 126.194 120.400 0.082 0.000 2.531 313 D HA -0.057 4.584 4.640 0.002 0.000 0.239 313 D C 1.359 177.719 176.300 0.101 0.000 1.144 313 D CA -0.180 53.858 54.000 0.064 0.000 0.869 313 D CB 0.976 41.806 40.800 0.050 0.000 1.160 313 D HN 0.497 nan 8.370 nan 0.000 0.484 314 I N 4.002 124.622 120.570 0.083 0.000 2.145 314 I HA -0.286 3.885 4.170 0.002 0.000 0.244 314 I C 2.204 178.407 176.117 0.144 0.000 1.075 314 I CA 1.299 62.680 61.300 0.135 0.000 1.332 314 I CB -0.943 37.110 38.000 0.088 0.000 1.033 314 I HN 0.586 nan 8.210 nan 0.000 0.410 315 E N 0.187 120.430 120.200 0.072 0.000 2.085 315 E HA -0.247 4.104 4.350 0.002 0.000 0.194 315 E C 2.296 178.905 176.600 0.014 0.000 0.994 315 E CA 1.063 57.483 56.400 0.033 0.000 0.801 315 E CB -0.358 29.340 29.700 -0.003 0.000 0.743 315 E HN 0.476 nan 8.360 nan 0.000 0.453 316 R N -0.288 120.217 120.500 0.008 0.000 2.075 316 R HA -0.171 4.170 4.340 0.002 0.000 0.232 316 R C 2.372 178.669 176.300 -0.006 0.000 1.126 316 R CA 1.046 57.090 56.100 -0.094 0.000 0.963 316 R CB -0.295 30.009 30.300 0.007 0.000 0.858 316 R HN 0.128 nan 8.270 nan 0.000 0.435 317 Y N 0.612 120.953 120.300 0.070 0.000 2.145 317 Y HA -0.124 4.427 4.550 0.001 0.000 0.286 317 Y C 2.049 178.020 175.900 0.118 0.000 1.145 317 Y CA 1.331 59.536 58.100 0.176 0.000 1.148 317 Y CB -0.654 37.887 38.460 0.136 0.000 0.981 317 Y HN 0.165 nan 8.280 nan 0.000 0.507 318 A N -0.807 122.039 122.820 0.042 0.000 1.940 318 A HA -0.274 4.047 4.320 0.002 0.000 0.219 318 A C 2.090 179.627 177.584 -0.079 0.000 1.176 318 A CA 2.024 54.022 52.037 -0.065 0.000 0.631 318 A CB -1.315 17.689 19.000 0.006 0.000 0.814 318 A HN 0.732 nan 8.150 nan 0.000 0.446 319 H N -1.382 117.582 119.070 -0.176 0.000 2.293 319 H HA -0.138 4.419 4.556 0.002 0.000 0.300 319 H C 1.598 176.812 175.328 -0.191 0.000 1.082 319 H CA 2.324 58.228 56.048 -0.240 0.000 1.308 319 H CB -0.336 29.182 29.762 -0.406 0.000 1.375 319 H HN 0.417 nan 8.280 nan 0.000 0.495 320 F N 0.228 120.176 119.950 -0.004 0.000 2.171 320 F HA -0.092 4.436 4.527 0.002 0.000 0.300 320 F C 2.411 178.127 175.800 -0.140 0.000 1.090 320 F CA 0.817 58.783 58.000 -0.056 0.000 1.293 320 F CB -0.726 38.311 39.000 0.062 0.000 1.013 320 F HN 0.168 nan 8.300 nan 0.000 0.486 321 L N -1.095 120.101 121.223 -0.045 0.000 2.191 321 L HA -0.187 4.154 4.340 0.002 0.000 0.212 321 L C 2.063 178.873 176.870 -0.100 0.000 1.103 321 L CA 1.122 55.882 54.840 -0.133 0.000 0.769 321 L CB -0.670 41.217 42.059 -0.288 0.000 0.908 321 L HN 0.024 nan 8.230 nan 0.000 0.438 322 S N -1.473 114.149 115.700 -0.128 0.000 2.558 322 S HA 0.032 4.503 4.470 0.002 0.000 0.217 322 S C 0.899 175.423 174.600 -0.127 0.000 0.975 322 S CA -0.025 58.100 58.200 -0.125 0.000 0.912 322 S CB 0.020 63.136 63.200 -0.141 0.000 0.776 322 S HN 0.291 nan 8.310 nan 0.000 0.526 323 Q N 0.000 119.727 119.800 -0.122 0.000 2.315 323 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 323 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 323 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 323 Q HN 0.000 nan 8.270 nan 0.000 0.481