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 3l2y_1_K DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.989 176.000 -0.019 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 2 T N 0.699 115.253 114.554 -0.001 0.000 2.859 2 T HA 0.396 4.746 4.350 -0.000 0.000 0.281 2 T C -0.637 174.026 174.700 -0.062 0.000 1.005 2 T CA -0.667 61.430 62.100 -0.005 0.000 1.025 2 T CB 1.120 70.040 68.868 0.088 0.000 0.977 2 T HN 0.346 nan 8.240 nan 0.000 0.458 3 D N 3.110 123.463 120.400 -0.078 0.000 2.393 3 D HA 0.122 4.762 4.640 -0.000 0.000 0.232 3 D C 0.661 176.845 176.300 -0.193 0.000 1.192 3 D CA -0.478 53.453 54.000 -0.114 0.000 0.882 3 D CB 0.568 41.330 40.800 -0.064 0.000 1.038 3 D HN 0.248 nan 8.370 nan 0.000 0.499 4 M N 1.520 120.875 119.600 -0.410 0.000 2.563 4 M HA 0.047 4.527 4.480 -0.000 0.000 0.231 4 M C 0.549 176.707 176.300 -0.237 0.000 1.136 4 M CA -0.022 54.909 55.300 -0.616 0.000 1.026 4 M CB -0.996 30.617 32.600 -1.645 0.000 1.597 4 M HN 0.140 nan 8.290 nan 0.000 0.495 5 S N 1.714 117.388 115.700 -0.043 0.000 2.593 5 S HA -0.017 4.453 4.470 -0.000 0.000 0.300 5 S C 1.253 175.933 174.600 0.132 0.000 1.267 5 S CA 0.489 58.778 58.200 0.149 0.000 1.065 5 S CB 0.164 63.408 63.200 0.073 0.000 0.807 5 S HN 0.522 nan 8.310 nan 0.000 0.499 6 R N 0.990 121.611 120.500 0.202 0.000 3.963 6 R HA -0.152 4.188 4.340 -0.000 0.000 0.394 6 R C -0.989 175.331 176.300 0.034 0.000 1.131 6 R CA 1.622 57.774 56.100 0.085 0.000 1.059 6 R CB -2.042 28.275 30.300 0.028 0.000 1.614 6 R HN 0.705 nan 8.270 nan 0.000 0.546 7 K N -0.772 119.702 120.400 0.124 0.000 2.340 7 K HA 0.864 5.184 4.320 -0.000 0.000 0.244 7 K C -0.903 175.782 176.600 0.141 0.000 0.973 7 K CA -0.467 55.838 56.287 0.030 0.000 0.828 7 K CB 2.155 34.617 32.500 -0.064 0.000 1.226 7 K HN 0.171 nan 8.250 nan 0.000 0.437 8 A N 1.208 124.022 122.820 -0.010 0.000 2.515 8 A HA 0.710 5.030 4.320 -0.000 0.000 0.296 8 A C -1.534 176.036 177.584 -0.023 0.000 1.094 8 A CA -0.703 51.379 52.037 0.074 0.000 0.718 8 A CB 0.572 19.573 19.000 0.001 0.000 1.307 8 A HN 0.488 nan 8.150 nan 0.000 0.408 9 F N 0.713 120.826 119.950 0.273 0.000 2.412 9 F HA 0.489 5.016 4.527 -0.000 0.000 0.348 9 F C 0.344 176.161 175.800 0.028 0.000 1.102 9 F CA -0.351 57.686 58.000 0.062 0.000 1.196 9 F CB 1.586 40.617 39.000 0.052 0.000 1.144 9 F HN 0.201 nan 8.300 nan 0.000 0.541 10 V N 4.725 124.677 119.914 0.064 0.000 2.409 10 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 10 V C -0.708 175.320 176.094 -0.109 0.000 1.020 10 V CA -0.884 61.472 62.300 0.093 0.000 0.848 10 V CB 1.182 33.095 31.823 0.150 0.000 0.990 10 V HN 0.470 nan 8.190 nan 0.000 0.430 11 F N 5.813 125.873 119.950 0.183 0.000 2.310 11 F HA 0.404 4.931 4.527 -0.000 0.000 0.365 11 F C -1.683 174.183 175.800 0.109 0.000 1.080 11 F CA -2.042 56.035 58.000 0.128 0.000 1.187 11 F CB 1.319 40.363 39.000 0.074 0.000 1.465 11 F HN 0.377 nan 8.300 nan 0.000 0.496 12 P HA -0.104 nan 4.420 nan 0.000 0.219 12 P C -0.490 176.881 177.300 0.119 0.000 1.150 12 P CA 1.279 64.476 63.100 0.161 0.000 0.814 12 P CB 0.201 31.996 31.700 0.158 0.000 0.787 13 K N -1.255 119.228 120.400 0.138 0.000 2.512 13 K HA 0.407 4.727 4.320 -0.000 0.000 0.263 13 K C -0.729 175.927 176.600 0.094 0.000 0.966 13 K CA -1.085 55.258 56.287 0.093 0.000 0.851 13 K CB 1.556 34.102 32.500 0.077 0.000 1.395 13 K HN -0.275 nan 8.250 nan 0.000 0.440 14 E N 1.377 121.615 120.200 0.063 0.000 2.465 14 E HA 0.039 4.389 4.350 -0.000 0.000 0.260 14 E C -0.826 175.815 176.600 0.067 0.000 0.980 14 E CA 0.322 56.755 56.400 0.055 0.000 0.927 14 E CB 0.497 30.222 29.700 0.043 0.000 0.934 14 E HN 0.672 nan 8.360 nan 0.000 0.459 15 S N 2.636 118.377 115.700 0.068 0.000 2.672 15 S HA 0.241 4.711 4.470 -0.000 0.000 0.271 15 S C -0.373 174.275 174.600 0.080 0.000 1.171 15 S CA -0.706 57.541 58.200 0.079 0.000 0.817 15 S CB 1.517 64.775 63.200 0.095 0.000 1.150 15 S HN 0.515 nan 8.310 nan 0.000 0.478 16 D N -1.011 119.453 120.400 0.106 0.000 2.500 16 D HA 0.329 4.969 4.640 -0.000 0.000 0.218 16 D C 0.848 177.279 176.300 0.219 0.000 1.140 16 D CA 0.616 54.703 54.000 0.145 0.000 0.830 16 D CB 0.735 41.612 40.800 0.130 0.000 1.055 16 D HN 0.588 nan 8.370 nan 0.000 0.512 17 T N -1.674 112.990 114.554 0.183 0.000 3.009 17 T HA 0.210 4.560 4.350 -0.000 0.000 0.267 17 T C 0.330 175.169 174.700 0.231 0.000 0.942 17 T CA -0.222 62.023 62.100 0.242 0.000 0.883 17 T CB 0.745 69.708 68.868 0.158 0.000 1.192 17 T HN -0.163 nan 8.240 nan 0.000 0.524 18 S N 2.686 118.483 115.700 0.161 0.000 2.475 18 S HA 0.697 5.167 4.470 -0.000 0.000 0.281 18 S C -0.914 173.833 174.600 0.244 0.000 1.198 18 S CA -0.749 57.535 58.200 0.140 0.000 1.063 18 S CB 0.278 63.582 63.200 0.173 0.000 0.972 18 S HN 0.572 nan 8.310 nan 0.000 0.486 19 Y N -0.647 119.678 120.300 0.041 0.000 2.741 19 Y HA 0.693 5.243 4.550 -0.000 0.000 0.339 19 Y C -1.889 173.999 175.900 -0.020 0.000 1.226 19 Y CA -1.418 56.694 58.100 0.021 0.000 1.072 19 Y CB 0.485 38.752 38.460 -0.322 0.000 1.331 19 Y HN 0.272 nan 8.280 nan 0.000 0.453 20 V N 1.823 121.794 119.914 0.094 0.000 2.540 20 V HA 0.605 4.725 4.120 -0.000 0.000 0.302 20 V C -0.521 175.631 176.094 0.096 0.000 1.035 20 V CA -0.659 61.572 62.300 -0.116 0.000 0.873 20 V CB 1.652 33.193 31.823 -0.470 0.000 0.992 20 V HN 0.816 nan 8.190 nan 0.000 0.428 21 S N 4.546 120.304 115.700 0.097 0.000 2.429 21 S HA 0.675 5.145 4.470 -0.000 0.000 0.302 21 S C -0.800 173.872 174.600 0.120 0.000 1.115 21 S CA -0.497 57.779 58.200 0.127 0.000 1.095 21 S CB 0.460 63.750 63.200 0.150 0.000 0.987 21 S HN 0.441 nan 8.310 nan 0.000 0.474 22 L N 5.685 126.971 121.223 0.106 0.000 2.289 22 L HA 0.543 4.883 4.340 -0.000 0.000 0.285 22 L C -0.019 176.913 176.870 0.103 0.000 1.049 22 L CA -0.131 54.806 54.840 0.162 0.000 0.804 22 L CB 1.311 43.496 42.059 0.210 0.000 1.195 22 L HN 0.531 nan 8.230 nan 0.000 0.428 23 K N 3.399 123.870 120.400 0.117 0.000 2.240 23 K HA 0.716 5.036 4.320 -0.000 0.000 0.271 23 K C -0.631 176.025 176.600 0.094 0.000 1.018 23 K CA -0.386 55.948 56.287 0.078 0.000 0.874 23 K CB 1.815 34.352 32.500 0.061 0.000 1.098 23 K HN 0.586 nan 8.250 nan 0.000 0.458 24 A N 4.112 126.983 122.820 0.086 0.000 2.288 24 A HA 0.506 4.826 4.320 -0.000 0.000 0.320 24 A C -1.935 175.703 177.584 0.091 0.000 1.217 24 A CA -1.369 50.731 52.037 0.106 0.000 0.840 24 A CB 0.563 19.648 19.000 0.142 0.000 1.179 24 A HN 0.381 nan 8.150 nan 0.000 0.504 25 P HA 0.089 nan 4.420 nan 0.000 0.269 25 P C -0.134 177.218 177.300 0.087 0.000 1.461 25 P CA -0.203 62.943 63.100 0.076 0.000 0.809 25 P CB -0.273 31.468 31.700 0.068 0.000 1.503 26 L N 0.267 121.553 121.223 0.105 0.000 2.456 26 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 26 L C 1.494 178.429 176.870 0.107 0.000 1.189 26 L CA 1.029 55.942 54.840 0.123 0.000 0.846 26 L CB 0.295 42.449 42.059 0.159 0.000 1.111 26 L HN -0.047 nan 8.230 nan 0.000 0.475 27 T N 2.551 117.168 114.554 0.106 0.000 3.238 27 T HA 0.182 4.532 4.350 -0.000 0.000 0.242 27 T C 0.529 175.287 174.700 0.097 0.000 0.980 27 T CA -0.113 62.041 62.100 0.090 0.000 1.235 27 T CB 0.161 69.074 68.868 0.075 0.000 1.069 27 T HN 0.388 nan 8.240 nan 0.000 0.407 28 K N 2.953 123.417 120.400 0.107 0.000 2.448 28 K HA 0.276 4.596 4.320 -0.000 0.000 0.278 28 K C -2.495 174.185 176.600 0.134 0.000 1.009 28 K CA -1.556 54.797 56.287 0.110 0.000 0.995 28 K CB 0.623 33.192 32.500 0.115 0.000 0.917 28 K HN 0.344 nan 8.250 nan 0.000 0.481 29 P HA 0.019 nan 4.420 nan 0.000 0.268 29 P C -0.504 176.910 177.300 0.189 0.000 1.208 29 P CA -0.372 62.814 63.100 0.144 0.000 0.777 29 P CB 0.393 32.154 31.700 0.102 0.000 0.875 30 L N 3.300 124.672 121.223 0.248 0.000 2.292 30 L HA 0.236 4.576 4.340 -0.000 0.000 0.284 30 L C 1.382 178.507 176.870 0.425 0.000 1.065 30 L CA 0.591 55.634 54.840 0.338 0.000 0.806 30 L CB 0.425 42.722 42.059 0.398 0.000 1.175 30 L HN 0.341 nan 8.230 nan 0.000 0.431 31 K N 2.264 122.870 120.400 0.342 0.000 2.374 31 K HA 0.600 4.920 4.320 -0.000 0.000 0.202 31 K C -0.306 176.324 176.600 0.050 0.000 1.040 31 K CA 0.042 56.478 56.287 0.249 0.000 1.085 31 K CB 0.891 33.464 32.500 0.121 0.000 0.873 31 K HN 0.677 nan 8.250 nan 0.000 0.539 32 A N 1.141 124.114 122.820 0.256 0.000 2.590 32 A HA 0.615 4.935 4.320 -0.000 0.000 0.294 32 A C -1.754 176.080 177.584 0.417 0.000 1.046 32 A CA -0.901 51.207 52.037 0.118 0.000 0.684 32 A CB 0.786 19.781 19.000 -0.007 0.000 1.279 32 A HN 0.179 nan 8.150 nan 0.000 0.415 33 F N -1.519 118.606 119.950 0.291 0.000 2.719 33 F HA 0.855 5.382 4.527 -0.000 0.000 0.309 33 F C -0.787 175.078 175.800 0.110 0.000 1.138 33 F CA -0.594 57.533 58.000 0.211 0.000 0.943 33 F CB 1.154 40.296 39.000 0.236 0.000 1.304 33 F HN 0.529 nan 8.300 nan 0.000 0.445 34 T N 1.968 116.709 114.554 0.312 0.000 2.876 34 T HA 0.720 5.070 4.350 -0.000 0.000 0.289 34 T C -1.448 173.446 174.700 0.324 0.000 1.014 34 T CA -0.724 61.453 62.100 0.128 0.000 0.986 34 T CB 2.011 70.703 68.868 -0.292 0.000 1.021 34 T HN 0.644 nan 8.240 nan 0.000 0.458 35 V N 1.939 121.934 119.914 0.134 0.000 2.577 35 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 35 V C -0.501 175.491 176.094 -0.169 0.000 1.042 35 V CA -0.718 61.556 62.300 -0.043 0.000 0.872 35 V CB 1.619 33.231 31.823 -0.352 0.000 0.998 35 V HN 1.079 nan 8.190 nan 0.000 0.423 36 c N 5.979 124.526 118.600 -0.089 0.000 2.561 36 c HA 0.993 5.563 4.570 -0.000 0.000 0.319 36 c C -0.495 173.442 174.090 -0.254 0.000 1.198 36 c CA -0.715 55.472 56.329 -0.235 0.000 1.665 36 c CB 1.048 43.504 42.510 -0.091 0.000 2.258 36 c HN 0.902 nan 8.230 nan 0.000 0.493 37 L N 0.175 121.133 121.223 -0.442 0.000 2.947 37 L HA 0.605 4.945 4.340 -0.000 0.000 0.267 37 L C -1.207 175.406 176.870 -0.427 0.000 1.004 37 L CA -0.537 54.120 54.840 -0.305 0.000 0.937 37 L CB 0.891 42.879 42.059 -0.119 0.000 1.496 37 L HN 0.697 nan 8.230 nan 0.000 0.409 38 H N 0.334 119.197 119.070 -0.345 0.000 2.492 38 H HA 0.873 5.429 4.556 -0.000 0.000 0.345 38 H C -1.242 173.841 175.328 -0.409 0.000 1.136 38 H CA 0.092 55.754 56.048 -0.642 0.000 1.202 38 H CB 1.780 30.665 29.762 -1.461 0.000 1.524 38 H HN 0.708 nan 8.280 nan 0.000 0.506 39 F N 1.176 120.952 119.950 -0.290 0.000 2.685 39 F HA 0.535 5.062 4.527 -0.000 0.000 0.315 39 F C -2.334 173.580 175.800 0.191 0.000 1.126 39 F CA -1.151 56.860 58.000 0.019 0.000 0.950 39 F CB 1.492 40.568 39.000 0.125 0.000 1.360 39 F HN 0.420 nan 8.300 nan 0.000 0.469 40 Y N 1.424 121.875 120.300 0.252 0.000 2.287 40 Y HA 0.583 5.133 4.550 -0.000 0.000 0.325 40 Y C -1.287 174.708 175.900 0.159 0.000 1.139 40 Y CA -1.001 57.179 58.100 0.133 0.000 1.167 40 Y CB 1.262 39.910 38.460 0.314 0.000 1.158 40 Y HN 1.089 nan 8.280 nan 0.000 0.434 41 T N 3.672 118.302 114.554 0.127 0.000 2.883 41 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 41 T C -0.188 174.397 174.700 -0.191 0.000 1.158 41 T CA -0.437 61.569 62.100 -0.158 0.000 1.007 41 T CB 1.546 70.231 68.868 -0.305 0.000 1.186 41 T HN 0.673 nan 8.240 nan 0.000 0.499 42 E N 2.027 122.095 120.200 -0.220 0.000 2.465 42 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 42 E C 1.044 177.571 176.600 -0.123 0.000 1.028 42 E CA -0.100 56.215 56.400 -0.142 0.000 0.899 42 E CB 0.267 29.896 29.700 -0.119 0.000 1.032 42 E HN 0.311 nan 8.360 nan 0.000 0.468 43 L N 0.576 121.679 121.223 -0.201 0.000 2.376 43 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 43 L C 2.043 178.934 176.870 0.034 0.000 1.133 43 L CA 1.340 56.111 54.840 -0.116 0.000 0.816 43 L CB -0.503 41.410 42.059 -0.243 0.000 0.933 43 L HN 0.021 nan 8.230 nan 0.000 0.449 44 S N -0.600 115.077 115.700 -0.038 0.000 2.400 44 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 44 S C 2.130 176.832 174.600 0.170 0.000 1.025 44 S CA 1.430 59.597 58.200 -0.055 0.000 0.993 44 S CB -0.400 62.519 63.200 -0.469 0.000 0.808 44 S HN 0.698 nan 8.310 nan 0.000 0.478 45 S N 1.389 117.143 115.700 0.090 0.000 2.406 45 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 45 S C 1.914 176.583 174.600 0.115 0.000 1.020 45 S CA 1.379 59.642 58.200 0.105 0.000 0.965 45 S CB -0.706 62.529 63.200 0.059 0.000 0.798 45 S HN 0.715 nan 8.310 nan 0.000 0.488 46 T N -0.505 114.116 114.554 0.111 0.000 3.018 46 T HA 0.374 4.724 4.350 -0.000 0.000 0.246 46 T C 0.548 175.323 174.700 0.125 0.000 1.026 46 T CA -0.041 62.117 62.100 0.098 0.000 1.081 46 T CB -0.044 68.862 68.868 0.064 0.000 0.970 46 T HN 0.774 nan 8.240 nan 0.000 0.475 47 R N -0.785 119.821 120.500 0.178 0.000 2.835 47 R HA 0.652 4.992 4.340 -0.000 0.000 0.271 47 R C -0.302 176.173 176.300 0.292 0.000 1.013 47 R CA -0.902 55.315 56.100 0.195 0.000 0.876 47 R CB 0.240 30.631 30.300 0.152 0.000 1.348 47 R HN 0.090 nan 8.270 nan 0.000 0.453 48 G N -0.462 108.477 108.800 0.232 0.000 2.528 48 G HA2 0.595 4.555 3.960 -0.000 0.000 0.289 48 G HA3 0.595 4.555 3.960 -0.000 0.000 0.289 48 G C -1.310 173.617 174.900 0.045 0.000 1.192 48 G CA -0.509 44.667 45.100 0.127 0.000 0.921 48 G HN 0.698 nan 8.290 nan 0.000 0.512 49 Y N -2.073 117.892 120.300 -0.559 0.000 2.604 49 Y HA 0.670 5.220 4.550 -0.000 0.000 0.331 49 Y C -0.358 174.990 175.900 -0.920 0.000 1.158 49 Y CA -1.462 56.326 58.100 -0.519 0.000 1.056 49 Y CB 1.068 39.378 38.460 -0.250 0.000 1.330 49 Y HN 0.623 nan 8.280 nan 0.000 0.457 50 S N 1.645 117.242 115.700 -0.171 0.000 2.475 50 S HA 0.496 4.966 4.470 -0.000 0.000 0.281 50 S C 0.159 174.775 174.600 0.026 0.000 1.198 50 S CA -0.507 57.714 58.200 0.036 0.000 1.063 50 S CB 0.225 63.559 63.200 0.224 0.000 0.972 50 S HN 0.737 nan 8.310 nan 0.000 0.486 51 I N 3.326 123.923 120.570 0.045 0.000 2.810 51 I HA 0.330 4.500 4.170 -0.000 0.000 0.262 51 I C -0.051 176.174 176.117 0.180 0.000 1.131 51 I CA 0.332 61.635 61.300 0.006 0.000 1.453 51 I CB 0.239 38.164 38.000 -0.125 0.000 1.161 51 I HN 0.633 nan 8.210 nan 0.000 0.444 52 F N 0.609 120.604 119.950 0.075 0.000 2.787 52 F HA 0.433 4.960 4.527 -0.000 0.000 0.340 52 F C -0.568 175.307 175.800 0.125 0.000 1.232 52 F CA -0.608 57.455 58.000 0.105 0.000 1.051 52 F CB 1.474 40.549 39.000 0.125 0.000 1.330 52 F HN -0.361 nan 8.300 nan 0.000 0.522 53 S N 5.893 121.437 115.700 -0.260 0.000 2.456 53 S HA 0.481 4.951 4.470 -0.000 0.000 0.316 53 S C -1.789 172.640 174.600 -0.286 0.000 1.089 53 S CA -0.286 57.817 58.200 -0.160 0.000 1.101 53 S CB 0.544 63.697 63.200 -0.079 0.000 0.995 53 S HN 0.592 nan 8.310 nan 0.000 0.468 54 Y N 4.355 124.497 120.300 -0.263 0.000 2.376 54 Y HA 0.651 5.201 4.550 -0.000 0.000 0.326 54 Y C -0.372 175.460 175.900 -0.113 0.000 0.970 54 Y CA -0.590 57.378 58.100 -0.220 0.000 1.248 54 Y CB 0.824 39.216 38.460 -0.114 0.000 1.117 54 Y HN 0.791 nan 8.280 nan 0.000 0.476 55 A N 4.067 126.781 122.820 -0.178 0.000 2.337 55 A HA 0.840 5.160 4.320 -0.000 0.000 0.331 55 A C -0.499 177.110 177.584 0.040 0.000 1.137 55 A CA -0.556 51.452 52.037 -0.050 0.000 0.807 55 A CB 1.260 20.203 19.000 -0.095 0.000 1.250 55 A HN 0.637 nan 8.150 nan 0.000 0.468 56 T N 0.828 115.508 114.554 0.210 0.000 2.942 56 T HA 0.303 4.653 4.350 -0.000 0.000 0.289 56 T C 1.074 175.951 174.700 0.295 0.000 1.044 56 T CA -0.743 61.531 62.100 0.290 0.000 1.023 56 T CB 1.330 70.307 68.868 0.181 0.000 1.123 56 T HN 0.614 nan 8.240 nan 0.000 0.512 57 K N 1.144 121.550 120.400 0.010 0.000 2.152 57 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 57 K C 1.907 178.491 176.600 -0.025 0.000 1.048 57 K CA 1.311 57.502 56.287 -0.161 0.000 0.933 57 K CB 0.022 32.305 32.500 -0.362 0.000 0.721 57 K HN 0.419 nan 8.250 nan 0.000 0.447 58 R N 0.254 120.759 120.500 0.009 0.000 2.173 58 R HA 0.009 4.349 4.340 -0.000 0.000 0.208 58 R C 0.661 176.990 176.300 0.049 0.000 1.035 58 R CA 0.369 56.484 56.100 0.024 0.000 1.004 58 R CB 0.219 30.537 30.300 0.029 0.000 0.917 58 R HN 0.015 nan 8.270 nan 0.000 0.462 59 Q N 0.772 120.618 119.800 0.078 0.000 2.269 59 Q HA 0.037 4.377 4.340 -0.000 0.000 0.263 59 Q C -0.520 175.522 176.000 0.069 0.000 0.983 59 Q CA -0.420 55.424 55.803 0.068 0.000 0.777 59 Q CB 1.484 30.276 28.738 0.090 0.000 1.273 59 Q HN 0.095 nan 8.270 nan 0.000 0.440 60 D N 2.284 122.703 120.400 0.033 0.000 2.264 60 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 60 D C -0.395 175.907 176.300 0.004 0.000 0.966 60 D CA 0.662 54.672 54.000 0.017 0.000 0.864 60 D CB 0.249 41.043 40.800 -0.009 0.000 0.933 60 D HN 0.385 nan 8.370 nan 0.000 0.499 61 N N 0.575 119.268 118.700 -0.012 0.000 2.806 61 N HA 0.080 4.820 4.740 -0.000 0.000 0.315 61 N C 0.606 176.089 175.510 -0.045 0.000 1.738 61 N CA -0.208 52.820 53.050 -0.037 0.000 0.993 61 N CB 1.217 39.649 38.487 -0.090 0.000 1.324 61 N HN 0.125 nan 8.380 nan 0.000 0.493 62 E N 0.804 121.031 120.200 0.044 0.000 2.047 62 E HA 0.098 4.448 4.350 -0.000 0.000 0.191 62 E C -0.207 176.333 176.600 -0.099 0.000 0.987 62 E CA 1.279 57.713 56.400 0.057 0.000 0.799 62 E CB 0.284 30.150 29.700 0.277 0.000 0.752 62 E HN 0.396 nan 8.360 nan 0.000 0.449 63 I N 0.887 121.427 120.570 -0.050 0.000 2.478 63 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 63 I C -1.415 174.731 176.117 0.048 0.000 1.042 63 I CA -1.064 60.138 61.300 -0.164 0.000 1.067 63 I CB 2.073 39.829 38.000 -0.407 0.000 1.233 63 I HN -0.018 nan 8.210 nan 0.000 0.431 64 L N 8.286 129.506 121.223 -0.004 0.000 2.441 64 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 64 L C -1.226 175.805 176.870 0.268 0.000 0.973 64 L CA -0.079 54.845 54.840 0.141 0.000 0.842 64 L CB 1.535 43.621 42.059 0.046 0.000 1.239 64 L HN 0.420 nan 8.230 nan 0.000 0.406 65 I N 5.397 126.233 120.570 0.443 0.000 2.321 65 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 65 I C -0.974 175.408 176.117 0.441 0.000 0.998 65 I CA -0.323 61.291 61.300 0.523 0.000 1.227 65 I CB 1.134 39.432 38.000 0.496 0.000 1.368 65 I HN 0.548 nan 8.210 nan 0.000 0.466 66 F N 6.687 126.774 119.950 0.228 0.000 2.601 66 F HA 0.434 4.961 4.527 -0.000 0.000 0.309 66 F C -1.532 174.286 175.800 0.031 0.000 1.089 66 F CA -0.747 57.298 58.000 0.075 0.000 0.940 66 F CB 2.328 41.340 39.000 0.020 0.000 1.273 66 F HN 0.443 nan 8.300 nan 0.000 0.450 67 W N 6.409 127.146 121.300 -0.938 0.000 2.294 67 W HA 0.505 5.165 4.660 -0.000 0.000 0.314 67 W C -1.167 174.943 176.519 -0.682 0.000 1.044 67 W CA -0.721 56.112 57.345 -0.853 0.000 1.284 67 W CB 1.604 30.193 29.460 -1.452 0.000 1.231 67 W HN 0.658 nan 8.180 nan 0.000 0.419 68 S N 5.286 120.603 115.700 -0.638 0.000 2.462 68 S HA 0.293 4.763 4.470 -0.000 0.000 0.294 68 S C -0.224 174.070 174.600 -0.510 0.000 1.144 68 S CA -0.755 57.287 58.200 -0.263 0.000 1.088 68 S CB 2.066 65.251 63.200 -0.025 0.000 1.009 68 S HN 0.555 nan 8.310 nan 0.000 0.484 69 K N 1.613 121.933 120.400 -0.133 0.000 2.489 69 K HA -0.050 4.270 4.320 -0.000 0.000 0.278 69 K C -0.413 176.146 176.600 -0.068 0.000 1.000 69 K CA 0.651 56.947 56.287 0.014 0.000 1.012 69 K CB -0.035 32.534 32.500 0.114 0.000 0.903 69 K HN 0.785 nan 8.250 nan 0.000 0.485 70 D N 1.987 122.393 120.400 0.011 0.000 3.059 70 D HA -0.235 4.405 4.640 -0.000 0.000 0.220 70 D C 0.492 176.722 176.300 -0.117 0.000 1.169 70 D CA 1.455 55.450 54.000 -0.008 0.000 0.902 70 D CB -0.916 39.890 40.800 0.011 0.000 1.116 70 D HN 0.565 nan 8.370 nan 0.000 0.417 71 I N -1.880 118.514 120.570 -0.294 0.000 3.669 71 I HA 0.432 4.601 4.170 -0.000 0.000 0.255 71 I C 1.558 177.375 176.117 -0.499 0.000 1.144 71 I CA 0.555 61.658 61.300 -0.329 0.000 1.447 71 I CB 0.545 38.361 38.000 -0.306 0.000 1.622 71 I HN 0.224 nan 8.210 nan 0.000 0.435 72 G N -0.118 108.074 108.800 -1.014 0.000 2.288 72 G HA2 0.021 3.981 3.960 -0.000 0.000 0.227 72 G HA3 0.021 3.981 3.960 -0.000 0.000 0.227 72 G C -1.720 172.456 174.900 -1.207 0.000 1.339 72 G CA -0.843 43.463 45.100 -1.322 0.000 1.057 72 G HN -0.028 nan 8.290 nan 0.000 0.470 73 Y N 1.205 121.282 120.300 -0.373 0.000 2.359 73 Y HA 0.552 5.102 4.550 -0.000 0.000 0.330 73 Y C 1.083 176.906 175.900 -0.128 0.000 1.143 73 Y CA 0.529 58.533 58.100 -0.159 0.000 1.318 73 Y CB 1.703 40.019 38.460 -0.240 0.000 1.234 73 Y HN 0.632 nan 8.280 nan 0.000 0.522 74 S N 4.723 120.519 115.700 0.159 0.000 2.478 74 S HA 0.602 5.072 4.470 -0.000 0.000 0.312 74 S C -1.397 173.409 174.600 0.344 0.000 1.094 74 S CA -0.599 57.701 58.200 0.166 0.000 1.081 74 S CB 0.376 63.643 63.200 0.111 0.000 1.007 74 S HN 0.461 nan 8.310 nan 0.000 0.475 75 F N 3.606 123.652 119.950 0.161 0.000 2.467 75 F HA 0.641 5.168 4.527 -0.000 0.000 0.336 75 F C -0.476 175.400 175.800 0.128 0.000 1.123 75 F CA -0.233 57.913 58.000 0.244 0.000 0.964 75 F CB 1.967 41.214 39.000 0.412 0.000 1.136 75 F HN 0.610 nan 8.300 nan 0.000 0.447 76 T N 5.852 120.137 114.554 -0.449 0.000 2.812 76 T HA 0.616 4.966 4.350 -0.000 0.000 0.282 76 T C -1.136 173.192 174.700 -0.620 0.000 0.990 76 T CA -0.599 61.247 62.100 -0.423 0.000 0.960 76 T CB 1.557 70.285 68.868 -0.234 0.000 0.948 76 T HN 0.331 nan 8.240 nan 0.000 0.438 77 V N 2.155 121.724 119.914 -0.574 0.000 2.487 77 V HA 0.669 4.789 4.120 -0.000 0.000 0.298 77 V C 1.022 176.750 176.094 -0.610 0.000 1.028 77 V CA -0.475 61.460 62.300 -0.609 0.000 0.860 77 V CB 1.308 32.648 31.823 -0.806 0.000 0.991 77 V HN 1.208 nan 8.190 nan 0.000 0.427 78 G N 3.479 111.946 108.800 -0.555 0.000 2.341 78 G HA2 0.045 4.005 3.960 -0.000 0.000 0.292 78 G HA3 0.045 4.005 3.960 -0.000 0.000 0.292 78 G C 1.235 175.912 174.900 -0.371 0.000 1.021 78 G CA 1.026 45.770 45.100 -0.594 0.000 0.905 78 G HN 2.311 nan 8.290 nan 0.000 0.508 79 G N -2.184 106.462 108.800 -0.257 0.000 2.253 79 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.251 79 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.251 79 G C 0.615 175.402 174.900 -0.190 0.000 0.998 79 G CA 0.704 45.695 45.100 -0.182 0.000 0.621 79 G HN 1.743 nan 8.290 nan 0.000 0.524 80 S N 0.887 116.444 115.700 -0.238 0.000 2.513 80 S HA 0.532 5.002 4.470 -0.000 0.000 0.276 80 S C -0.058 174.433 174.600 -0.181 0.000 1.254 80 S CA -0.218 57.870 58.200 -0.187 0.000 1.053 80 S CB 1.862 64.956 63.200 -0.177 0.000 0.958 80 S HN 0.523 nan 8.310 nan 0.000 0.491 81 E N 3.108 123.227 120.200 -0.136 0.000 2.183 81 E HA 0.604 4.954 4.350 -0.000 0.000 0.271 81 E C -0.870 175.678 176.600 -0.087 0.000 0.919 81 E CA -0.722 55.609 56.400 -0.115 0.000 0.781 81 E CB 0.846 30.474 29.700 -0.121 0.000 1.140 81 E HN 0.689 nan 8.360 nan 0.000 0.402 82 I N 0.334 120.873 120.570 -0.052 0.000 3.002 82 I HA 0.528 4.698 4.170 -0.000 0.000 0.310 82 I C -1.452 174.566 176.117 -0.165 0.000 1.087 82 I CA -1.309 59.919 61.300 -0.120 0.000 1.017 82 I CB 1.408 39.322 38.000 -0.144 0.000 1.226 82 I HN 0.316 nan 8.210 nan 0.000 0.443 83 L N 3.031 124.067 121.223 -0.312 0.000 2.334 83 L HA 0.545 4.885 4.340 -0.000 0.000 0.273 83 L C -1.103 175.438 176.870 -0.549 0.000 1.013 83 L CA -0.089 54.575 54.840 -0.294 0.000 0.816 83 L CB 1.471 43.400 42.059 -0.217 0.000 1.278 83 L HN 0.441 nan 8.230 nan 0.000 0.431 84 F N 0.796 120.630 119.950 -0.193 0.000 2.434 84 F HA 0.387 4.914 4.527 -0.000 0.000 0.367 84 F C 0.469 176.187 175.800 -0.137 0.000 1.093 84 F CA -0.872 57.011 58.000 -0.195 0.000 1.085 84 F CB 1.000 39.771 39.000 -0.382 0.000 1.322 84 F HN 0.392 nan 8.300 nan 0.000 0.452 85 E N 1.507 121.702 120.200 -0.008 0.000 2.442 85 E HA 0.270 4.620 4.350 -0.000 0.000 0.262 85 E C -0.747 175.871 176.600 0.030 0.000 1.004 85 E CA 0.389 56.761 56.400 -0.045 0.000 0.928 85 E CB 0.735 30.408 29.700 -0.045 0.000 0.937 85 E HN 0.268 nan 8.360 nan 0.000 0.446 86 V N 5.786 125.695 119.914 -0.008 0.000 2.462 86 V HA 0.316 4.436 4.120 -0.000 0.000 0.288 86 V C -2.275 173.886 176.094 0.113 0.000 1.020 86 V CA -1.491 60.879 62.300 0.116 0.000 0.857 86 V CB 1.481 33.466 31.823 0.269 0.000 1.013 86 V HN 0.631 nan 8.190 nan 0.000 0.431 87 P HA 0.478 nan 4.420 nan 0.000 0.282 87 P C -0.138 177.225 177.300 0.105 0.000 1.259 87 P CA -0.461 62.689 63.100 0.084 0.000 0.826 87 P CB 0.534 32.264 31.700 0.051 0.000 1.064 88 E N -0.877 119.380 120.200 0.097 0.000 2.246 88 E HA -0.183 4.167 4.350 -0.000 0.000 0.211 88 E C -0.819 175.842 176.600 0.102 0.000 1.278 88 E CA -0.098 56.353 56.400 0.086 0.000 0.694 88 E CB -2.064 27.674 29.700 0.064 0.000 1.166 88 E HN 0.116 nan 8.360 nan 0.000 0.370 89 V N 1.259 121.250 119.914 0.128 0.000 2.872 89 V HA 0.269 4.389 4.120 -0.000 0.000 0.307 89 V C 0.583 176.713 176.094 0.061 0.000 1.072 89 V CA 1.152 63.516 62.300 0.107 0.000 1.148 89 V CB 1.584 33.457 31.823 0.083 0.000 0.954 89 V HN 0.594 nan 8.190 nan 0.000 0.490 90 T N 4.307 118.888 114.554 0.045 0.000 2.918 90 T HA 0.378 4.728 4.350 -0.000 0.000 0.286 90 T C -0.595 174.123 174.700 0.031 0.000 1.026 90 T CA -0.249 61.873 62.100 0.036 0.000 1.031 90 T CB 1.533 70.421 68.868 0.034 0.000 1.046 90 T HN 0.873 nan 8.240 nan 0.000 0.479 91 V N 4.255 124.200 119.914 0.051 0.000 2.313 91 V HA 0.729 4.849 4.120 -0.000 0.000 0.252 91 V C -0.129 176.034 176.094 0.114 0.000 1.112 91 V CA 0.512 62.874 62.300 0.105 0.000 0.984 91 V CB -1.138 30.748 31.823 0.106 0.000 1.157 91 V HN 1.088 nan 8.190 nan 0.000 0.493 92 A N 6.777 129.630 122.820 0.055 0.000 2.601 92 A HA 0.847 5.167 4.320 -0.000 0.000 0.291 92 A C -3.208 174.103 177.584 -0.455 0.000 1.075 92 A CA -1.337 50.566 52.037 -0.223 0.000 0.671 92 A CB 1.429 20.346 19.000 -0.138 0.000 1.277 92 A HN 0.543 nan 8.150 nan 0.000 0.417 93 P HA 0.328 nan 4.420 nan 0.000 0.265 93 P C -0.746 176.365 177.300 -0.315 0.000 1.187 93 P CA 0.135 62.926 63.100 -0.515 0.000 0.766 93 P CB 0.536 32.092 31.700 -0.240 0.000 0.820 94 V N 3.143 122.779 119.914 -0.462 0.000 2.680 94 V HA 0.301 4.421 4.120 -0.000 0.000 0.309 94 V C -0.161 175.691 176.094 -0.404 0.000 1.052 94 V CA -0.535 61.521 62.300 -0.407 0.000 0.908 94 V CB 1.748 33.232 31.823 -0.565 0.000 1.001 94 V HN 0.619 nan 8.190 nan 0.000 0.431 95 H N 5.602 124.433 119.070 -0.398 0.000 2.466 95 H HA 0.666 5.222 4.556 -0.000 0.000 0.338 95 H C -1.033 174.069 175.328 -0.377 0.000 1.091 95 H CA -0.467 55.228 56.048 -0.588 0.000 1.207 95 H CB 1.778 31.148 29.762 -0.653 0.000 1.466 95 H HN 0.756 nan 8.280 nan 0.000 0.493 96 I N 2.141 122.210 120.570 -0.835 0.000 2.689 96 I HA 0.468 4.638 4.170 -0.000 0.000 0.299 96 I C -1.168 174.460 176.117 -0.816 0.000 1.059 96 I CA -0.784 60.092 61.300 -0.706 0.000 1.055 96 I CB 1.982 39.624 38.000 -0.597 0.000 1.243 96 I HN 0.386 nan 8.210 nan 0.000 0.425 97 c N 3.138 121.338 118.600 -0.667 0.000 2.498 97 c HA 0.827 5.397 4.570 -0.000 0.000 0.316 97 c C 0.138 173.845 174.090 -0.637 0.000 1.209 97 c CA -0.093 55.892 56.329 -0.573 0.000 1.518 97 c CB 1.764 43.952 42.510 -0.536 0.000 2.147 97 c HN 0.892 nan 8.230 nan 0.000 0.483 98 T N 1.961 116.189 114.554 -0.543 0.000 2.952 98 T HA 0.775 5.125 4.350 -0.000 0.000 0.305 98 T C -0.783 173.727 174.700 -0.316 0.000 1.064 98 T CA -0.182 61.572 62.100 -0.577 0.000 1.008 98 T CB 1.162 69.582 68.868 -0.748 0.000 1.078 98 T HN 0.977 nan 8.240 nan 0.000 0.459 99 S N 3.320 118.832 115.700 -0.313 0.000 2.595 99 S HA 0.851 5.321 4.470 -0.000 0.000 0.281 99 S C -1.745 172.741 174.600 -0.190 0.000 1.117 99 S CA -0.938 57.098 58.200 -0.273 0.000 0.873 99 S CB 1.811 64.868 63.200 -0.237 0.000 1.108 99 S HN 0.927 nan 8.310 nan 0.000 0.477 100 W N 1.326 122.266 121.300 -0.600 0.000 3.256 100 W HA 0.642 5.302 4.660 -0.000 0.000 0.324 100 W C -1.790 174.564 176.519 -0.274 0.000 1.196 100 W CA -0.358 56.767 57.345 -0.367 0.000 1.206 100 W CB 1.350 30.583 29.460 -0.377 0.000 1.385 100 W HN 0.951 nan 8.180 nan 0.000 0.522 101 E N 3.811 123.384 120.200 -1.044 0.000 2.191 101 E HA 0.249 4.599 4.350 -0.000 0.000 0.263 101 E C 0.214 175.992 176.600 -1.370 0.000 0.881 101 E CA -0.126 55.659 56.400 -1.025 0.000 0.757 101 E CB 2.409 31.835 29.700 -0.456 0.000 1.147 101 E HN 0.466 nan 8.360 nan 0.000 0.414 102 S N 3.563 118.419 115.700 -1.407 0.000 2.359 102 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 102 S C 1.920 176.365 174.600 -0.257 0.000 1.035 102 S CA 1.883 59.684 58.200 -0.665 0.000 1.018 102 S CB -0.252 62.829 63.200 -0.199 0.000 0.876 102 S HN 0.657 nan 8.310 nan 0.000 0.448 103 A N 0.779 123.465 122.820 -0.224 0.000 1.940 103 A HA -0.167 4.153 4.320 -0.000 0.000 0.221 103 A C 2.401 179.931 177.584 -0.090 0.000 1.190 103 A CA 2.887 54.856 52.037 -0.113 0.000 0.647 103 A CB -0.933 18.007 19.000 -0.100 0.000 0.821 103 A HN 0.927 nan 8.150 nan 0.000 0.457 104 S N -4.220 111.400 115.700 -0.134 0.000 2.554 104 S HA 0.434 4.904 4.470 -0.000 0.000 0.227 104 S C 1.484 176.053 174.600 -0.052 0.000 1.050 104 S CA 1.097 59.250 58.200 -0.079 0.000 0.927 104 S CB 0.221 63.372 63.200 -0.081 0.000 0.859 104 S HN 2.059 nan 8.310 nan 0.000 0.494 105 G N 1.605 110.344 108.800 -0.101 0.000 2.162 105 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 105 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 105 G C 0.019 174.957 174.900 0.063 0.000 0.976 105 G CA 0.260 45.381 45.100 0.035 0.000 0.655 105 G HN 0.601 nan 8.290 nan 0.000 0.533 106 I N 1.415 121.964 120.570 -0.035 0.000 2.533 106 I HA 0.369 4.539 4.170 -0.000 0.000 0.284 106 I C 1.066 177.226 176.117 0.072 0.000 1.109 106 I CA -0.316 60.997 61.300 0.022 0.000 1.412 106 I CB 1.121 39.109 38.000 -0.020 0.000 1.396 106 I HN 0.192 nan 8.210 nan 0.000 0.543 107 V N 3.710 123.738 119.914 0.189 0.000 2.667 107 V HA 0.595 4.715 4.120 -0.000 0.000 0.308 107 V C -0.437 175.738 176.094 0.135 0.000 1.048 107 V CA -0.550 61.882 62.300 0.220 0.000 0.928 107 V CB 1.822 33.902 31.823 0.429 0.000 1.004 107 V HN 0.738 nan 8.190 nan 0.000 0.444 108 E N 3.040 123.247 120.200 0.012 0.000 2.238 108 E HA 0.579 4.928 4.350 -0.000 0.000 0.267 108 E C -1.901 174.586 176.600 -0.189 0.000 0.887 108 E CA -0.452 55.929 56.400 -0.031 0.000 0.769 108 E CB 2.894 32.668 29.700 0.124 0.000 1.187 108 E HN 0.737 nan 8.360 nan 0.000 0.416 109 F N 2.317 121.915 119.950 -0.587 0.000 2.539 109 F HA 0.394 4.920 4.527 -0.000 0.000 0.328 109 F C -1.663 173.767 175.800 -0.616 0.000 1.148 109 F CA -0.593 56.938 58.000 -0.781 0.000 0.940 109 F CB 0.925 38.920 39.000 -1.674 0.000 1.194 109 F HN 0.418 nan 8.300 nan 0.000 0.438 110 W N 6.106 126.995 121.300 -0.685 0.000 2.475 110 W HA 0.689 5.349 4.660 -0.000 0.000 0.317 110 W C -1.382 174.843 176.519 -0.489 0.000 1.046 110 W CA -1.046 56.018 57.345 -0.468 0.000 1.215 110 W CB 1.725 30.931 29.460 -0.424 0.000 1.335 110 W HN 0.152 nan 8.180 nan 0.000 0.471 111 V N 4.378 124.203 119.914 -0.149 0.000 2.378 111 V HA 0.192 4.312 4.120 -0.000 0.000 0.288 111 V C -0.171 175.814 176.094 -0.180 0.000 1.016 111 V CA -0.966 61.243 62.300 -0.152 0.000 0.840 111 V CB 1.387 33.190 31.823 -0.033 0.000 0.994 111 V HN 0.660 nan 8.190 nan 0.000 0.431 112 D N 4.497 124.755 120.400 -0.236 0.000 2.708 112 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 112 D C 1.324 177.011 176.300 -1.022 0.000 1.146 112 D CA 1.702 55.436 54.000 -0.443 0.000 0.662 112 D CB -0.970 39.738 40.800 -0.154 0.000 1.059 112 D HN 1.395 nan 8.370 nan 0.000 0.428 113 G N -1.105 107.143 108.800 -0.919 0.000 2.199 113 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 113 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 113 G C 0.213 175.067 174.900 -0.076 0.000 0.982 113 G CA 0.577 45.252 45.100 -0.709 0.000 0.632 113 G HN 0.341 nan 8.290 nan 0.000 0.529 114 K N 1.156 121.492 120.400 -0.106 0.000 2.206 114 K HA 0.532 4.852 4.320 -0.000 0.000 0.264 114 K C -2.804 173.584 176.600 -0.355 0.000 0.967 114 K CA -2.074 54.135 56.287 -0.131 0.000 0.844 114 K CB 2.525 34.941 32.500 -0.141 0.000 1.099 114 K HN 0.113 nan 8.250 nan 0.000 0.441 115 P HA 0.255 nan 4.420 nan 0.000 0.286 115 P C -0.243 176.655 177.300 -0.669 0.000 1.269 115 P CA -0.540 61.731 63.100 -1.381 0.000 0.787 115 P CB 0.756 31.409 31.700 -1.745 0.000 0.920 116 R N 1.539 121.710 120.500 -0.549 0.000 2.649 116 R HA 0.317 4.657 4.340 -0.000 0.000 0.270 116 R C 0.328 176.503 176.300 -0.208 0.000 1.105 116 R CA -1.053 54.894 56.100 -0.255 0.000 1.193 116 R CB 0.152 30.349 30.300 -0.171 0.000 1.120 116 R HN 0.296 nan 8.270 nan 0.000 0.561 117 V N 1.550 121.443 119.914 -0.035 0.000 3.139 117 V HA 0.010 4.130 4.120 -0.000 0.000 0.307 117 V C 0.602 176.729 176.094 0.056 0.000 1.095 117 V CA 0.175 62.465 62.300 -0.018 0.000 1.160 117 V CB 0.479 32.306 31.823 0.007 0.000 1.003 117 V HN 0.550 nan 8.190 nan 0.000 0.489 118 R N 3.880 124.391 120.500 0.019 0.000 2.441 118 R HA 0.476 4.816 4.340 -0.000 0.000 0.284 118 R C -0.490 175.862 176.300 0.086 0.000 1.070 118 R CA -0.290 55.846 56.100 0.059 0.000 1.047 118 R CB 0.837 31.148 30.300 0.017 0.000 1.016 118 R HN 0.680 nan 8.270 nan 0.000 0.477 119 K N 0.143 120.623 120.400 0.133 0.000 2.372 119 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 119 K C -0.913 175.749 176.600 0.103 0.000 1.055 119 K CA -0.808 55.527 56.287 0.080 0.000 0.879 119 K CB 2.115 34.618 32.500 0.004 0.000 1.384 119 K HN 0.333 nan 8.250 nan 0.000 0.465 120 S N 0.695 116.441 115.700 0.076 0.000 2.482 120 S HA 0.720 5.190 4.470 -0.000 0.000 0.303 120 S C -1.785 172.895 174.600 0.134 0.000 1.091 120 S CA -0.664 57.597 58.200 0.102 0.000 1.057 120 S CB 0.549 63.784 63.200 0.059 0.000 1.031 120 S HN 0.402 nan 8.310 nan 0.000 0.485 121 L N 4.504 125.855 121.223 0.214 0.000 2.676 121 L HA 0.503 4.843 4.340 -0.000 0.000 0.262 121 L C -0.749 176.315 176.870 0.323 0.000 0.932 121 L CA -0.035 54.934 54.840 0.215 0.000 0.932 121 L CB 1.394 43.597 42.059 0.240 0.000 1.355 121 L HN 0.750 nan 8.230 nan 0.000 0.421 122 K N 2.749 123.259 120.400 0.183 0.000 3.257 122 K HA -0.224 4.096 4.320 -0.000 0.000 0.270 122 K C -0.001 176.864 176.600 0.442 0.000 0.984 122 K CA 0.767 57.188 56.287 0.224 0.000 0.739 122 K CB -0.798 31.702 32.500 -0.000 0.000 1.351 122 K HN 0.741 nan 8.250 nan 0.000 0.463 123 K N 0.288 120.862 120.400 0.289 0.000 2.484 123 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 123 K C 1.292 178.035 176.600 0.239 0.000 1.013 123 K CA 1.404 57.822 56.287 0.219 0.000 1.029 123 K CB 0.046 32.616 32.500 0.117 0.000 0.902 123 K HN 0.528 nan 8.250 nan 0.000 0.481 124 G N 2.855 111.791 108.800 0.226 0.000 2.199 124 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 124 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 124 G C -0.074 174.999 174.900 0.288 0.000 0.982 124 G CA 0.438 45.657 45.100 0.199 0.000 0.632 124 G HN 0.723 nan 8.290 nan 0.000 0.529 125 Y N 1.689 122.171 120.300 0.304 0.000 2.335 125 Y HA 0.509 5.059 4.550 -0.000 0.000 0.348 125 Y C 0.561 176.691 175.900 0.383 0.000 1.280 125 Y CA 1.184 59.458 58.100 0.291 0.000 1.504 125 Y CB 1.034 39.643 38.460 0.248 0.000 1.366 125 Y HN 0.091 nan 8.280 nan 0.000 0.621 126 T N 3.801 118.133 114.554 -0.369 0.000 2.879 126 T HA 0.376 4.726 4.350 -0.000 0.000 0.290 126 T C -1.303 173.266 174.700 -0.217 0.000 0.993 126 T CA -0.635 61.422 62.100 -0.071 0.000 0.975 126 T CB 0.988 69.819 68.868 -0.062 0.000 0.981 126 T HN 0.447 nan 8.240 nan 0.000 0.439 127 V N 3.166 123.188 119.914 0.179 0.000 2.498 127 V HA 0.544 4.664 4.120 -0.000 0.000 0.279 127 V C 1.220 177.418 176.094 0.174 0.000 1.048 127 V CA -0.402 62.014 62.300 0.193 0.000 0.967 127 V CB 1.325 33.244 31.823 0.160 0.000 0.988 127 V HN 1.023 nan 8.190 nan 0.000 0.473 128 G N 2.975 111.889 108.800 0.189 0.000 2.527 128 G HA2 0.422 4.382 3.960 -0.000 0.000 0.248 128 G HA3 0.422 4.382 3.960 -0.000 0.000 0.248 128 G C 0.745 175.795 174.900 0.250 0.000 1.231 128 G CA 0.228 45.434 45.100 0.177 0.000 0.838 128 G HN 1.035 nan 8.290 nan 0.000 0.570 129 A N 0.388 123.318 122.820 0.183 0.000 2.197 129 A HA 0.282 4.602 4.320 -0.000 0.000 0.210 129 A C 1.144 178.813 177.584 0.142 0.000 1.180 129 A CA 0.160 52.311 52.037 0.190 0.000 0.846 129 A CB 0.094 19.184 19.000 0.150 0.000 0.884 129 A HN 0.601 nan 8.150 nan 0.000 0.487 130 E N 1.284 121.553 120.200 0.115 0.000 1.861 130 E HA 0.489 4.839 4.350 -0.000 0.000 0.263 130 E C -0.602 176.106 176.600 0.179 0.000 1.137 130 E CA -0.295 56.169 56.400 0.107 0.000 0.944 130 E CB 0.106 29.828 29.700 0.038 0.000 1.092 130 E HN 0.419 nan 8.360 nan 0.000 0.420 131 A N 2.906 125.775 122.820 0.081 0.000 2.374 131 A HA 0.456 4.776 4.320 -0.000 0.000 0.317 131 A C -0.624 176.793 177.584 -0.278 0.000 1.094 131 A CA -0.686 51.253 52.037 -0.164 0.000 0.765 131 A CB 2.062 20.559 19.000 -0.838 0.000 1.268 131 A HN 0.382 nan 8.150 nan 0.000 0.438 132 S N 1.619 116.966 115.700 -0.589 0.000 2.448 132 S HA 0.596 5.066 4.470 -0.000 0.000 0.320 132 S C -0.648 173.646 174.600 -0.511 0.000 1.071 132 S CA -0.449 57.348 58.200 -0.673 0.000 1.113 132 S CB -0.474 62.057 63.200 -1.115 0.000 0.972 132 S HN 0.449 nan 8.310 nan 0.000 0.465 133 I N 6.264 126.613 120.570 -0.368 0.000 2.330 133 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 133 I C -0.455 175.524 176.117 -0.230 0.000 1.001 133 I CA -0.470 60.627 61.300 -0.339 0.000 1.193 133 I CB 1.269 39.142 38.000 -0.211 0.000 1.345 133 I HN 0.492 nan 8.210 nan 0.000 0.461 134 I N 6.775 127.178 120.570 -0.278 0.000 2.498 134 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 134 I C -1.021 175.004 176.117 -0.154 0.000 1.032 134 I CA -0.842 60.365 61.300 -0.155 0.000 1.073 134 I CB 2.296 40.192 38.000 -0.173 0.000 1.251 134 I HN 0.265 nan 8.210 nan 0.000 0.426 135 L N 4.858 126.065 121.223 -0.028 0.000 2.309 135 L HA 0.655 4.995 4.340 -0.000 0.000 0.282 135 L C 0.929 177.713 176.870 -0.143 0.000 1.036 135 L CA 0.270 55.115 54.840 0.008 0.000 0.806 135 L CB 1.025 43.216 42.059 0.220 0.000 1.220 135 L HN 0.892 nan 8.230 nan 0.000 0.429 136 G N 1.452 110.003 108.800 -0.414 0.000 2.232 136 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.226 136 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.226 136 G C 0.260 174.860 174.900 -0.500 0.000 0.996 136 G CA -0.344 44.231 45.100 -0.875 0.000 0.626 136 G HN 0.460 nan 8.290 nan 0.000 0.509 137 Q N -0.245 119.314 119.800 -0.401 0.000 2.456 137 Q HA 0.574 4.914 4.340 -0.000 0.000 0.283 137 Q C -1.346 174.535 176.000 -0.198 0.000 1.084 137 Q CA -0.768 54.788 55.803 -0.411 0.000 0.801 137 Q CB 1.920 30.007 28.738 -1.085 0.000 1.434 137 Q HN 0.255 nan 8.270 nan 0.000 0.419 138 E N 1.709 121.907 120.200 -0.004 0.000 2.156 138 E HA 0.208 4.558 4.350 -0.000 0.000 0.279 138 E C -1.032 175.674 176.600 0.177 0.000 0.965 138 E CA -0.356 56.106 56.400 0.104 0.000 0.789 138 E CB 1.017 30.832 29.700 0.192 0.000 1.098 138 E HN 0.427 nan 8.360 nan 0.000 0.397 139 Q N 2.825 122.695 119.800 0.116 0.000 2.286 139 Q HA 0.123 4.463 4.340 -0.000 0.000 0.257 139 Q C -0.239 175.767 176.000 0.009 0.000 0.941 139 Q CA -0.098 55.759 55.803 0.091 0.000 0.912 139 Q CB 0.973 29.711 28.738 -0.001 0.000 1.192 139 Q HN 0.366 nan 8.270 nan 0.000 0.410 140 D N 0.100 120.478 120.400 -0.036 0.000 2.407 140 D HA 0.052 4.692 4.640 -0.000 0.000 0.208 140 D C -0.085 176.179 176.300 -0.059 0.000 1.083 140 D CA 0.442 54.412 54.000 -0.050 0.000 0.844 140 D CB 0.723 41.492 40.800 -0.051 0.000 0.967 140 D HN 0.476 nan 8.370 nan 0.000 0.506 141 S N -0.900 114.749 115.700 -0.086 0.000 2.651 141 S HA 0.403 4.873 4.470 -0.000 0.000 0.279 141 S C -0.626 173.959 174.600 -0.024 0.000 1.148 141 S CA -0.916 57.257 58.200 -0.045 0.000 0.837 141 S CB 1.174 64.330 63.200 -0.073 0.000 1.138 141 S HN -0.049 nan 8.310 nan 0.000 0.478 142 F N 2.331 122.222 119.950 -0.097 0.000 2.484 142 F HA 0.433 4.960 4.527 -0.000 0.000 0.355 142 F C 1.495 177.233 175.800 -0.105 0.000 1.170 142 F CA 1.417 59.363 58.000 -0.089 0.000 1.025 142 F CB -0.795 38.163 39.000 -0.070 0.000 1.107 142 F HN 1.261 nan 8.300 nan 0.000 0.589 143 G N 2.837 111.393 108.800 -0.407 0.000 2.141 143 G HA2 0.037 3.997 3.960 -0.000 0.000 0.231 143 G HA3 0.037 3.997 3.960 -0.000 0.000 0.231 143 G C 0.220 174.924 174.900 -0.326 0.000 0.984 143 G CA -0.251 44.642 45.100 -0.345 0.000 0.660 143 G HN 1.527 nan 8.290 nan 0.000 0.525 144 G N -1.020 107.490 108.800 -0.483 0.000 2.435 144 G HA2 0.573 4.533 3.960 -0.000 0.000 0.296 144 G HA3 0.573 4.533 3.960 -0.000 0.000 0.296 144 G C -0.146 174.196 174.900 -0.930 0.000 1.240 144 G CA 0.420 44.876 45.100 -1.072 0.000 0.872 144 G HN 1.272 nan 8.290 nan 0.000 0.480 145 N N -0.628 117.580 118.700 -0.820 0.000 2.708 145 N HA -0.148 4.592 4.740 -0.000 0.000 0.255 145 N C -0.571 174.760 175.510 -0.298 0.000 1.046 145 N CA 0.365 53.157 53.050 -0.429 0.000 0.715 145 N CB -0.958 37.392 38.487 -0.228 0.000 0.895 145 N HN 0.387 nan 8.380 nan 0.000 0.545 146 F N 0.988 120.890 119.950 -0.080 0.000 2.389 146 F HA 0.326 4.853 4.527 -0.000 0.000 0.337 146 F C 1.304 177.090 175.800 -0.023 0.000 1.112 146 F CA -0.606 57.353 58.000 -0.067 0.000 1.192 146 F CB 0.585 39.535 39.000 -0.084 0.000 1.185 146 F HN 0.018 nan 8.300 nan 0.000 0.552 147 E N 0.376 120.695 120.200 0.198 0.000 2.158 147 E HA 0.323 4.673 4.350 -0.000 0.000 0.271 147 E C 0.775 177.450 176.600 0.125 0.000 0.911 147 E CA -0.430 56.047 56.400 0.128 0.000 0.767 147 E CB 1.762 31.522 29.700 0.100 0.000 1.120 147 E HN 0.858 nan 8.360 nan 0.000 0.405 148 G N 1.592 110.454 108.800 0.104 0.000 2.443 148 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 148 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 148 G C 1.383 176.332 174.900 0.083 0.000 1.131 148 G CA 0.790 45.942 45.100 0.086 0.000 0.775 148 G HN 0.518 nan 8.290 nan 0.000 0.547 149 S N -0.805 114.951 115.700 0.093 0.000 2.660 149 S HA 0.115 4.585 4.470 -0.000 0.000 0.223 149 S C 1.489 176.175 174.600 0.144 0.000 0.963 149 S CA 0.485 58.748 58.200 0.104 0.000 0.932 149 S CB 0.139 63.397 63.200 0.096 0.000 0.775 149 S HN 0.506 nan 8.310 nan 0.000 0.531 150 Q N 1.195 121.085 119.800 0.150 0.000 2.127 150 Q HA 0.210 4.550 4.340 -0.000 0.000 0.222 150 Q C -0.126 175.951 176.000 0.129 0.000 0.794 150 Q CA -0.173 55.756 55.803 0.210 0.000 1.010 150 Q CB 1.215 30.138 28.738 0.308 0.000 1.170 150 Q HN 0.680 nan 8.270 nan 0.000 0.479 151 S N 0.180 115.916 115.700 0.059 0.000 2.603 151 S HA 0.390 4.859 4.470 -0.000 0.000 0.268 151 S C -0.186 174.373 174.600 -0.069 0.000 1.317 151 S CA -0.736 57.442 58.200 -0.036 0.000 1.012 151 S CB 1.195 64.371 63.200 -0.041 0.000 0.926 151 S HN 0.251 nan 8.310 nan 0.000 0.539 152 L N 2.400 123.501 121.223 -0.204 0.000 2.275 152 L HA 0.594 4.934 4.340 -0.000 0.000 0.288 152 L C -1.087 175.662 176.870 -0.202 0.000 1.046 152 L CA -0.323 54.367 54.840 -0.249 0.000 0.805 152 L CB 1.146 43.015 42.059 -0.317 0.000 1.193 152 L HN 0.616 nan 8.230 nan 0.000 0.426 153 V N 6.377 126.202 119.914 -0.148 0.000 2.334 153 V HA 0.949 5.069 4.120 -0.000 0.000 0.281 153 V C 0.550 176.633 176.094 -0.019 0.000 1.016 153 V CA 0.397 62.682 62.300 -0.025 0.000 0.832 153 V CB 0.101 31.906 31.823 -0.031 0.000 0.999 153 V HN 1.108 nan 8.190 nan 0.000 0.439 154 G N 4.849 113.723 108.800 0.123 0.000 2.288 154 G HA2 0.102 4.062 3.960 -0.000 0.000 0.227 154 G HA3 0.102 4.062 3.960 -0.000 0.000 0.227 154 G C -1.905 173.185 174.900 0.317 0.000 1.339 154 G CA -0.662 44.510 45.100 0.120 0.000 1.057 154 G HN 0.538 nan 8.290 nan 0.000 0.470 155 D N -0.132 120.492 120.400 0.374 0.000 2.269 155 D HA 0.776 5.416 4.640 -0.000 0.000 0.244 155 D C -0.307 176.400 176.300 0.679 0.000 0.992 155 D CA -0.076 54.235 54.000 0.518 0.000 0.894 155 D CB 2.437 43.507 40.800 0.448 0.000 1.248 155 D HN 0.714 nan 8.370 nan 0.000 0.468 156 I N -0.148 120.851 120.570 0.716 0.000 2.692 156 I HA 0.725 4.894 4.170 -0.000 0.000 0.293 156 I C -0.910 175.551 176.117 0.573 0.000 1.200 156 I CA -0.172 61.515 61.300 0.645 0.000 1.036 156 I CB 1.585 39.900 38.000 0.526 0.000 1.258 156 I HN 0.508 nan 8.210 nan 0.000 0.421 157 G N 3.482 112.489 108.800 0.345 0.000 2.619 157 G HA2 0.230 4.190 3.960 -0.000 0.000 0.305 157 G HA3 0.230 4.190 3.960 -0.000 0.000 0.305 157 G C -0.827 173.643 174.900 -0.716 0.000 1.330 157 G CA -0.627 44.359 45.100 -0.191 0.000 0.789 157 G HN 0.657 nan 8.290 nan 0.000 0.487 158 N N -1.247 116.468 118.700 -1.643 0.000 2.710 158 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 158 N C 0.295 175.449 175.510 -0.593 0.000 1.059 158 N CA 0.971 53.391 53.050 -1.050 0.000 0.720 158 N CB -1.072 37.337 38.487 -0.129 0.000 0.983 158 N HN 0.553 nan 8.380 nan 0.000 0.544 159 V N 0.983 120.455 119.914 -0.736 0.000 2.470 159 V HA 0.230 4.350 4.120 -0.000 0.000 0.276 159 V C 0.684 176.887 176.094 0.181 0.000 1.040 159 V CA -0.160 62.107 62.300 -0.055 0.000 1.008 159 V CB 1.080 33.050 31.823 0.244 0.000 0.990 159 V HN 0.220 nan 8.190 nan 0.000 0.477 160 N N 4.931 123.677 118.700 0.076 0.000 2.277 160 N HA 0.624 5.364 4.740 -0.000 0.000 0.286 160 N C -1.110 174.318 175.510 -0.137 0.000 1.140 160 N CA -0.654 52.368 53.050 -0.047 0.000 0.799 160 N CB 2.901 41.314 38.487 -0.123 0.000 1.596 160 N HN 0.621 nan 8.380 nan 0.000 0.473 161 M N 1.301 120.727 119.600 -0.290 0.000 2.386 161 M HA 0.477 4.957 4.480 -0.000 0.000 0.293 161 M C -1.822 174.385 176.300 -0.155 0.000 1.120 161 M CA -0.555 54.721 55.300 -0.040 0.000 0.909 161 M CB 2.404 35.065 32.600 0.102 0.000 1.661 161 M HN 0.493 nan 8.290 nan 0.000 0.452 162 W N 2.227 123.505 121.300 -0.038 0.000 2.719 162 W HA 0.294 4.954 4.660 -0.000 0.000 0.352 162 W C 0.039 176.562 176.519 0.008 0.000 1.085 162 W CA -0.567 56.711 57.345 -0.112 0.000 1.187 162 W CB 1.503 30.612 29.460 -0.586 0.000 1.417 162 W HN 0.707 nan 8.180 nan 0.000 0.557 163 D N -0.155 120.464 120.400 0.366 0.000 2.336 163 D HA 0.078 4.718 4.640 -0.000 0.000 0.228 163 D C -0.250 176.319 176.300 0.449 0.000 1.120 163 D CA 0.071 54.309 54.000 0.396 0.000 0.839 163 D CB -0.555 40.460 40.800 0.359 0.000 0.932 163 D HN 0.140 nan 8.370 nan 0.000 0.509 164 F N -2.240 117.861 119.950 0.251 0.000 2.726 164 F HA 0.671 5.198 4.527 -0.000 0.000 0.324 164 F C -0.989 174.825 175.800 0.024 0.000 1.140 164 F CA -1.853 56.215 58.000 0.113 0.000 0.964 164 F CB 0.816 39.862 39.000 0.077 0.000 1.399 164 F HN -0.312 nan 8.300 nan 0.000 0.491 165 V N 3.206 123.183 119.914 0.105 0.000 2.432 165 V HA 0.233 4.353 4.120 -0.000 0.000 0.271 165 V C -0.085 175.930 176.094 -0.132 0.000 1.046 165 V CA -0.487 61.749 62.300 -0.107 0.000 0.945 165 V CB 0.706 32.482 31.823 -0.079 0.000 0.992 165 V HN 0.526 nan 8.190 nan 0.000 0.471 166 L N 5.369 126.332 121.223 -0.434 0.000 2.453 166 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 166 L C 0.979 177.663 176.870 -0.310 0.000 1.182 166 L CA 0.848 55.402 54.840 -0.477 0.000 0.858 166 L CB 1.028 42.588 42.059 -0.832 0.000 1.120 166 L HN 0.916 nan 8.230 nan 0.000 0.474 167 S N 4.107 119.678 115.700 -0.215 0.000 2.603 167 S HA 0.354 4.824 4.470 -0.000 0.000 0.268 167 S C -1.783 172.663 174.600 -0.257 0.000 1.317 167 S CA -0.982 57.124 58.200 -0.155 0.000 1.012 167 S CB 0.708 63.856 63.200 -0.086 0.000 0.926 167 S HN 0.517 nan 8.310 nan 0.000 0.539 168 P HA -0.110 nan 4.420 nan 0.000 0.216 168 P C 0.819 177.970 177.300 -0.248 0.000 1.150 168 P CA 1.309 64.295 63.100 -0.191 0.000 0.843 168 P CB -0.034 31.751 31.700 0.141 0.000 0.787 169 D N -0.472 119.844 120.400 -0.141 0.000 2.117 169 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 169 D C 1.843 178.043 176.300 -0.166 0.000 0.987 169 D CA 1.105 55.037 54.000 -0.114 0.000 0.829 169 D CB -0.326 40.438 40.800 -0.060 0.000 0.961 169 D HN 0.353 nan 8.370 nan 0.000 0.460 170 E N 0.516 120.589 120.200 -0.213 0.000 2.077 170 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 170 E C 2.386 178.754 176.600 -0.387 0.000 0.989 170 E CA 0.415 56.664 56.400 -0.251 0.000 0.800 170 E CB 0.005 29.543 29.700 -0.270 0.000 0.746 170 E HN 0.276 nan 8.360 nan 0.000 0.452 171 I N 1.651 121.885 120.570 -0.560 0.000 2.286 171 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 171 I C 2.500 178.331 176.117 -0.476 0.000 1.115 171 I CA 0.755 61.625 61.300 -0.716 0.000 1.392 171 I CB -0.320 36.906 38.000 -1.289 0.000 1.065 171 I HN 0.205 nan 8.210 nan 0.000 0.418 172 N N 0.614 119.095 118.700 -0.364 0.000 2.084 172 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 172 N C 1.969 177.430 175.510 -0.080 0.000 1.030 172 N CA 2.309 55.267 53.050 -0.153 0.000 0.849 172 N CB 0.010 38.450 38.487 -0.079 0.000 1.012 172 N HN 0.421 nan 8.380 nan 0.000 0.423 173 T N -0.734 113.761 114.554 -0.099 0.000 2.867 173 T HA -0.026 4.323 4.350 -0.000 0.000 0.268 173 T C 2.203 176.882 174.700 -0.035 0.000 1.057 173 T CA 0.685 62.763 62.100 -0.037 0.000 1.136 173 T CB -0.444 68.425 68.868 0.003 0.000 0.874 173 T HN 0.186 nan 8.240 nan 0.000 0.466 174 I N -0.247 120.231 120.570 -0.153 0.000 2.226 174 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 174 I C 2.452 178.463 176.117 -0.176 0.000 1.100 174 I CA 1.705 62.859 61.300 -0.243 0.000 1.374 174 I CB -0.448 37.258 38.000 -0.490 0.000 1.057 174 I HN 0.233 nan 8.210 nan 0.000 0.413 175 Y N 0.983 121.083 120.300 -0.333 0.000 2.200 175 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 175 Y C 2.148 177.902 175.900 -0.242 0.000 1.137 175 Y CA 1.392 59.227 58.100 -0.442 0.000 1.163 175 Y CB -0.009 38.240 38.460 -0.351 0.000 0.988 175 Y HN -0.014 nan 8.280 nan 0.000 0.518 176 L N -0.319 120.775 121.223 -0.215 0.000 2.478 176 L HA 0.171 4.511 4.340 -0.000 0.000 0.223 176 L C 1.928 178.716 176.870 -0.138 0.000 1.140 176 L CA 1.576 56.287 54.840 -0.215 0.000 0.842 176 L CB -1.161 40.858 42.059 -0.066 0.000 0.953 176 L HN 0.598 nan 8.230 nan 0.000 0.452 177 G N -1.587 107.172 108.800 -0.068 0.000 2.201 177 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.212 177 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.212 177 G C 0.867 175.828 174.900 0.102 0.000 0.994 177 G CA 0.021 45.136 45.100 0.026 0.000 0.644 177 G HN 0.606 nan 8.290 nan 0.000 0.508 178 G N 0.645 109.504 108.800 0.099 0.000 2.785 178 G HA2 0.420 4.380 3.960 -0.000 0.000 0.256 178 G HA3 0.420 4.380 3.960 -0.000 0.000 0.256 178 G C -1.654 173.374 174.900 0.215 0.000 1.248 178 G CA 0.301 45.476 45.100 0.123 0.000 0.914 178 G HN 0.391 nan 8.290 nan 0.000 0.580 179 P HA 0.552 nan 4.420 nan 0.000 0.282 179 P C -0.805 176.641 177.300 0.244 0.000 1.249 179 P CA -0.305 62.843 63.100 0.080 0.000 0.806 179 P CB 0.939 32.665 31.700 0.043 0.000 0.984 180 F N -2.070 117.958 119.950 0.129 0.000 2.741 180 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 180 F C -1.413 174.503 175.800 0.193 0.000 1.149 180 F CA -1.090 57.028 58.000 0.195 0.000 0.930 180 F CB 0.865 40.034 39.000 0.282 0.000 1.312 180 F HN 0.264 nan 8.300 nan 0.000 0.450 181 S N 0.845 116.809 115.700 0.440 0.000 2.774 181 S HA 0.746 5.216 4.470 -0.000 0.000 0.297 181 S C -3.260 171.503 174.600 0.273 0.000 1.143 181 S CA -1.293 57.059 58.200 0.255 0.000 1.090 181 S CB 1.272 64.561 63.200 0.149 0.000 1.019 181 S HN 0.532 nan 8.310 nan 0.000 0.482 182 P HA 0.373 nan 4.420 nan 0.000 0.277 182 P C -0.112 177.014 177.300 -0.290 0.000 1.240 182 P CA -0.637 61.981 63.100 -0.803 0.000 0.798 182 P CB 0.514 31.563 31.700 -1.085 0.000 0.979 183 N N 0.484 119.070 118.700 -0.190 0.000 2.200 183 N HA 0.069 4.809 4.740 -0.000 0.000 0.224 183 N C 0.172 175.714 175.510 0.053 0.000 1.179 183 N CA -0.120 52.954 53.050 0.040 0.000 0.877 183 N CB -0.248 38.361 38.487 0.203 0.000 1.072 183 N HN 0.131 nan 8.380 nan 0.000 0.519 184 V N -0.792 119.115 119.914 -0.012 0.000 3.134 184 V HA 0.363 4.483 4.120 -0.000 0.000 0.222 184 V C -0.335 175.799 176.094 0.067 0.000 1.247 184 V CA 0.248 62.590 62.300 0.071 0.000 1.281 184 V CB 0.087 31.988 31.823 0.131 0.000 1.169 184 V HN 0.035 nan 8.190 nan 0.000 0.512 185 L N 2.093 123.332 121.223 0.027 0.000 2.341 185 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 185 L C -0.613 176.269 176.870 0.020 0.000 1.005 185 L CA -0.018 54.873 54.840 0.086 0.000 0.818 185 L CB 1.270 43.447 42.059 0.196 0.000 1.259 185 L HN 0.197 nan 8.230 nan 0.000 0.418 186 N N 1.778 120.531 118.700 0.090 0.000 2.491 186 N HA 0.091 4.831 4.740 -0.000 0.000 0.274 186 N C 0.413 176.046 175.510 0.206 0.000 1.023 186 N CA -0.508 52.601 53.050 0.097 0.000 0.902 186 N CB 1.150 39.658 38.487 0.035 0.000 1.267 186 N HN 0.695 nan 8.380 nan 0.000 0.503 187 W N 3.714 125.053 121.300 0.064 0.000 2.364 187 W HA -0.091 4.569 4.660 -0.000 0.000 0.281 187 W C 0.745 177.294 176.519 0.051 0.000 1.219 187 W CA 0.743 58.139 57.345 0.084 0.000 1.220 187 W CB 0.445 29.980 29.460 0.124 0.000 1.127 187 W HN 0.560 nan 8.180 nan 0.000 0.556 188 R N -0.358 120.207 120.500 0.107 0.000 2.297 188 R HA 0.091 4.431 4.340 -0.000 0.000 0.197 188 R C 0.456 176.736 176.300 -0.034 0.000 0.943 188 R CA 0.704 56.802 56.100 -0.003 0.000 1.038 188 R CB 0.140 30.439 30.300 -0.002 0.000 0.957 188 R HN -0.042 nan 8.270 nan 0.000 0.484 189 A N 0.785 123.598 122.820 -0.012 0.000 3.409 189 A HA 0.250 4.570 4.320 -0.000 0.000 0.282 189 A C -1.291 176.307 177.584 0.023 0.000 1.064 189 A CA -0.602 51.433 52.037 -0.004 0.000 0.889 189 A CB 0.295 19.300 19.000 0.008 0.000 1.251 189 A HN 0.098 nan 8.150 nan 0.000 0.538 190 L N 0.939 122.169 121.223 0.011 0.000 2.275 190 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 190 L C -0.160 176.811 176.870 0.168 0.000 1.046 190 L CA 0.169 55.062 54.840 0.088 0.000 0.805 190 L CB 0.954 43.001 42.059 -0.021 0.000 1.193 190 L HN 0.367 nan 8.230 nan 0.000 0.426 191 K N 6.409 126.902 120.400 0.155 0.000 2.281 191 K HA 0.448 4.768 4.320 -0.000 0.000 0.272 191 K C -1.500 175.201 176.600 0.169 0.000 1.048 191 K CA -0.448 55.894 56.287 0.092 0.000 0.898 191 K CB 1.030 33.557 32.500 0.044 0.000 1.128 191 K HN 0.587 nan 8.250 nan 0.000 0.460 192 Y N -0.755 119.561 120.300 0.027 0.000 2.615 192 Y HA 0.555 5.105 4.550 -0.000 0.000 0.341 192 Y C -1.149 174.741 175.900 -0.017 0.000 1.089 192 Y CA -1.319 56.797 58.100 0.027 0.000 1.049 192 Y CB 1.692 40.200 38.460 0.080 0.000 1.296 192 Y HN 0.456 nan 8.280 nan 0.000 0.470 193 E N 1.640 121.893 120.200 0.088 0.000 2.275 193 E HA 0.626 4.976 4.350 -0.000 0.000 0.270 193 E C -2.014 174.564 176.600 -0.037 0.000 0.882 193 E CA -0.934 55.439 56.400 -0.044 0.000 0.758 193 E CB 2.574 32.243 29.700 -0.051 0.000 1.195 193 E HN 0.683 nan 8.360 nan 0.000 0.419 194 V N 3.278 123.137 119.914 -0.091 0.000 2.532 194 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 194 V C -0.413 175.487 176.094 -0.323 0.000 1.041 194 V CA -0.578 61.593 62.300 -0.216 0.000 0.926 194 V CB 1.622 33.358 31.823 -0.146 0.000 0.992 194 V HN 0.682 nan 8.190 nan 0.000 0.457 195 Q N 1.964 121.457 119.800 -0.511 0.000 2.304 195 Q HA 0.654 4.994 4.340 -0.000 0.000 0.270 195 Q C 0.009 175.800 176.000 -0.349 0.000 1.035 195 Q CA 0.785 56.294 55.803 -0.491 0.000 0.781 195 Q CB 1.764 29.984 28.738 -0.865 0.000 1.261 195 Q HN 1.239 nan 8.270 nan 0.000 0.444 196 G N 2.841 111.517 108.800 -0.207 0.000 2.542 196 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.235 196 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.235 196 G C -0.647 174.122 174.900 -0.218 0.000 1.286 196 G CA -0.090 44.926 45.100 -0.139 0.000 0.904 196 G HN 0.600 nan 8.290 nan 0.000 0.577 197 E N 0.146 120.246 120.200 -0.168 0.000 1.852 197 E HA 0.505 4.855 4.350 -0.000 0.000 0.276 197 E C -0.096 176.246 176.600 -0.430 0.000 1.163 197 E CA -0.021 56.219 56.400 -0.267 0.000 1.117 197 E CB 0.120 29.804 29.700 -0.026 0.000 1.124 197 E HN 0.691 nan 8.360 nan 0.000 0.458 198 V N 4.109 123.581 119.914 -0.736 0.000 2.656 198 V HA 0.526 4.646 4.120 -0.000 0.000 0.307 198 V C -0.578 175.003 176.094 -0.855 0.000 1.051 198 V CA -0.804 61.047 62.300 -0.748 0.000 0.893 198 V CB 1.126 32.553 31.823 -0.659 0.000 0.999 198 V HN 0.310 nan 8.190 nan 0.000 0.426 199 F N 0.658 120.512 119.950 -0.161 0.000 2.579 199 F HA 0.675 5.202 4.527 -0.000 0.000 0.324 199 F C 0.485 176.299 175.800 0.023 0.000 1.058 199 F CA -0.768 57.205 58.000 -0.046 0.000 0.944 199 F CB 2.232 41.204 39.000 -0.046 0.000 1.245 199 F HN 0.268 nan 8.300 nan 0.000 0.477 200 T N 2.902 117.595 114.554 0.231 0.000 2.772 200 T HA 0.487 4.837 4.350 -0.000 0.000 0.288 200 T C -0.500 174.231 174.700 0.051 0.000 0.994 200 T CA -0.801 61.359 62.100 0.099 0.000 0.951 200 T CB 0.665 69.569 68.868 0.059 0.000 0.933 200 T HN 0.228 nan 8.240 nan 0.000 0.447 201 K N 2.911 123.310 120.400 -0.002 0.000 2.480 201 K HA 0.552 4.872 4.320 -0.000 0.000 0.258 201 K C -2.962 173.584 176.600 -0.089 0.000 0.990 201 K CA -2.682 53.581 56.287 -0.040 0.000 0.857 201 K CB 1.446 33.920 32.500 -0.042 0.000 1.384 201 K HN 0.172 nan 8.250 nan 0.000 0.446 202 P HA -0.017 nan 4.420 nan 0.000 0.265 202 P C -0.447 176.706 177.300 -0.244 0.000 1.193 202 P CA 0.040 63.056 63.100 -0.140 0.000 0.765 202 P CB 0.292 31.922 31.700 -0.117 0.000 0.823 203 Q N 2.444 122.032 119.800 -0.352 0.000 2.392 203 Q HA 0.110 4.450 4.340 -0.000 0.000 0.262 203 Q C 0.110 175.681 176.000 -0.715 0.000 1.003 203 Q CA -0.135 55.215 55.803 -0.755 0.000 0.888 203 Q CB 0.386 28.519 28.738 -1.007 0.000 1.260 203 Q HN 0.397 nan 8.270 nan 0.000 0.435 204 L N 0.328 121.027 121.223 -0.874 0.000 2.446 204 L HA 0.117 4.457 4.340 -0.000 0.000 0.219 204 L C 0.327 177.026 176.870 -0.286 0.000 1.116 204 L CA -0.104 54.492 54.840 -0.406 0.000 0.844 204 L CB -0.189 41.795 42.059 -0.125 0.000 0.970 204 L HN 0.705 nan 8.230 nan 0.000 0.457 205 W N -0.363 120.834 121.300 -0.171 0.000 2.359 205 W HA 0.598 5.258 4.660 -0.000 0.000 0.344 205 W C -2.345 174.041 176.519 -0.221 0.000 1.170 205 W CA -2.871 54.319 57.345 -0.257 0.000 1.296 205 W CB -1.308 27.866 29.460 -0.476 0.000 1.197 205 W HN -0.343 nan 8.180 nan 0.000 0.618 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.106 63.100 0.010 0.000 0.800 206 P CB 0.000 31.692 31.700 -0.013 0.000 0.726