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 2q8u_1_B DATA FIRST_RESID 7 DATA SEQUENCE LKILHTSDWH LGVTSWTSSR PVDRREELKK ALDKVVEEAE KREVDLILLT DATA SEQUENCE GDLLHSRNNP SVVALHDLLD YLKRXXRTAP VVVLPGNHXX XXLKLFGNFV DATA SEQUENCE TSISSDITFV XSFEPVDVEA KRGQKVRILP FPYPXXXXXX XXXEGDFRFF DATA SEQUENCE LESRLNKLYE EALKKEDFAI FXGHFTVEGL XXXXXXXXXR EIIINRALIP DATA SEQUENCE SVVDYAALGH IHSFREIQKQ PLTIYPGSLI RIDFGEEADE KGAVFVELKR DATA SEQUENCE GEPPRYERID ASPLPLKTLY YKKIDTSALK SIRDFCRNFP GYVRVVYEED DATA SEQUENCE SGILXXLXGE IDNLVKIE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.651 176.870 -0.365 0.000 1.165 7 L CA 0.000 54.552 54.840 -0.479 0.000 0.813 7 L CB 0.000 41.432 42.059 -1.045 0.000 0.961 8 K N 5.770 126.023 120.400 -0.244 0.000 2.183 8 K HA 0.736 5.056 4.320 0.000 0.000 0.274 8 K C -1.014 175.436 176.600 -0.249 0.000 1.009 8 K CA -0.510 55.623 56.287 -0.257 0.000 0.888 8 K CB 1.838 34.353 32.500 0.024 0.000 1.078 8 K HN 0.461 nan 8.250 nan 0.000 0.459 9 I N 3.278 123.622 120.570 -0.377 0.000 2.509 9 I HA 0.264 4.434 4.170 0.000 0.000 0.293 9 I C -0.968 175.091 176.117 -0.097 0.000 1.020 9 I CA -1.223 59.930 61.300 -0.246 0.000 1.088 9 I CB 1.723 39.500 38.000 -0.372 0.000 1.267 9 I HN 0.350 nan 8.210 nan 0.000 0.430 10 L N 6.487 127.734 121.223 0.040 0.000 2.287 10 L HA 0.449 4.789 4.340 0.000 0.000 0.287 10 L C -0.841 176.130 176.870 0.168 0.000 1.022 10 L CA 0.131 55.055 54.840 0.141 0.000 0.814 10 L CB 0.721 42.878 42.059 0.164 0.000 1.217 10 L HN 0.606 nan 8.230 nan 0.000 0.420 11 H N 3.681 122.793 119.070 0.070 0.000 2.646 11 H HA 0.491 5.048 4.556 0.000 0.000 0.328 11 H C -1.421 173.998 175.328 0.152 0.000 0.998 11 H CA -0.412 55.690 56.048 0.090 0.000 1.225 11 H CB 1.361 31.181 29.762 0.096 0.000 1.457 11 H HN 0.724 nan 8.280 nan 0.000 0.505 12 T N 2.974 117.640 114.554 0.187 0.000 2.906 12 T HA 0.470 4.820 4.350 0.000 0.000 0.295 12 T C -1.382 173.385 174.700 0.111 0.000 1.075 12 T CA -0.531 61.661 62.100 0.153 0.000 1.005 12 T CB 1.884 70.975 68.868 0.371 0.000 1.136 12 T HN 0.550 nan 8.240 nan 0.000 0.498 13 S N 1.331 117.100 115.700 0.116 0.000 2.570 13 S HA 0.499 4.969 4.470 0.000 0.000 0.270 13 S C -1.575 173.080 174.600 0.091 0.000 1.149 13 S CA -0.396 57.808 58.200 0.006 0.000 0.837 13 S CB 1.134 64.354 63.200 0.033 0.000 1.124 13 S HN 0.933 nan 8.310 nan 0.000 0.465 14 D N 1.908 122.306 120.400 -0.004 0.000 2.697 14 D HA -0.136 4.504 4.640 0.000 0.000 0.238 14 D C 0.022 176.508 176.300 0.310 0.000 1.152 14 D CA 0.668 54.746 54.000 0.131 0.000 0.666 14 D CB -0.500 40.423 40.800 0.206 0.000 1.037 14 D HN 0.576 nan 8.370 nan 0.000 0.423 15 W N -0.342 120.970 121.300 0.019 0.000 2.388 15 W HA -0.046 4.614 4.660 0.000 0.000 0.294 15 W C 1.726 178.284 176.519 0.066 0.000 1.212 15 W CA 0.921 58.268 57.345 0.003 0.000 1.271 15 W CB -0.701 28.736 29.460 -0.039 0.000 1.126 15 W HN 0.465 nan 8.180 nan 0.000 0.535 16 H N -1.043 118.155 119.070 0.213 0.000 2.756 16 H HA -0.145 4.411 4.556 0.000 0.000 0.315 16 H C 0.205 175.605 175.328 0.119 0.000 1.210 16 H CA 0.722 56.860 56.048 0.150 0.000 1.150 16 H CB -1.697 28.109 29.762 0.073 0.000 1.463 16 H HN 0.090 nan 8.280 nan 0.000 0.427 17 L N 0.176 121.519 121.223 0.200 0.000 2.499 17 L HA 0.123 4.463 4.340 0.000 0.000 0.273 17 L C 1.613 178.556 176.870 0.121 0.000 1.195 17 L CA 1.496 56.424 54.840 0.147 0.000 0.882 17 L CB 0.652 42.822 42.059 0.186 0.000 1.133 17 L HN 0.673 nan 8.230 nan 0.000 0.483 18 G N 2.341 111.183 108.800 0.070 0.000 2.194 18 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 18 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 18 G C 0.083 174.972 174.900 -0.017 0.000 0.987 18 G CA -0.047 45.084 45.100 0.051 0.000 0.635 18 G HN 0.497 nan 8.290 nan 0.000 0.520 19 V N 2.240 122.082 119.914 -0.120 0.000 2.529 19 V HA 0.537 4.658 4.120 0.000 0.000 0.292 19 V C 0.482 176.383 176.094 -0.322 0.000 1.028 19 V CA 1.226 63.257 62.300 -0.448 0.000 1.074 19 V CB 1.128 32.552 31.823 -0.665 0.000 0.958 19 V HN 0.331 nan 8.190 nan 0.000 0.481 20 T N 6.315 120.682 114.554 -0.312 0.000 2.758 20 T HA 0.390 4.740 4.350 0.000 0.000 0.285 20 T C -0.075 174.403 174.700 -0.369 0.000 0.981 20 T CA -0.234 61.715 62.100 -0.251 0.000 0.965 20 T CB 1.048 69.842 68.868 -0.124 0.000 0.927 20 T HN 0.798 nan 8.240 nan 0.000 0.448 21 S N 2.876 118.257 115.700 -0.532 0.000 2.616 21 S HA 0.330 4.800 4.470 0.000 0.000 0.277 21 S C -0.178 174.107 174.600 -0.524 0.000 1.234 21 S CA -0.697 56.948 58.200 -0.924 0.000 1.028 21 S CB 0.240 62.270 63.200 -1.949 0.000 0.988 21 S HN 0.863 nan 8.310 nan 0.000 0.522 22 W N 0.548 121.833 121.300 -0.025 0.000 4.949 22 W HA -0.217 4.443 4.660 0.000 0.000 0.380 22 W C 1.210 177.734 176.519 0.009 0.000 1.446 22 W CA 0.646 57.999 57.345 0.014 0.000 0.869 22 W CB -3.038 26.438 29.460 0.028 0.000 2.591 22 W HN 0.946 nan 8.180 nan 0.000 1.398 23 T N -3.333 111.278 114.554 0.095 0.000 3.035 23 T HA -0.082 4.268 4.350 0.000 0.000 0.268 23 T C 1.842 176.594 174.700 0.086 0.000 1.109 23 T CA 1.457 63.598 62.100 0.068 0.000 1.119 23 T CB -0.131 68.752 68.868 0.026 0.000 0.900 23 T HN 0.244 nan 8.240 nan 0.000 0.503 24 S N 1.247 117.011 115.700 0.106 0.000 2.501 24 S HA 0.060 4.530 4.470 0.000 0.000 0.220 24 S C 2.002 176.660 174.600 0.097 0.000 0.997 24 S CA 0.532 58.787 58.200 0.091 0.000 0.919 24 S CB -0.286 62.967 63.200 0.087 0.000 0.778 24 S HN 0.716 nan 8.310 nan 0.000 0.523 25 S N 0.930 116.709 115.700 0.132 0.000 3.142 25 S HA 0.390 4.860 4.470 0.000 0.000 0.223 25 S C 0.626 175.294 174.600 0.112 0.000 0.939 25 S CA -0.581 57.686 58.200 0.111 0.000 0.826 25 S CB -0.070 63.194 63.200 0.108 0.000 0.823 25 S HN 0.377 nan 8.310 nan 0.000 0.612 26 R N 2.168 122.769 120.500 0.168 0.000 2.625 26 R HA 0.433 4.773 4.340 0.000 0.000 0.286 26 R C -3.406 173.018 176.300 0.207 0.000 1.406 26 R CA -1.954 54.234 56.100 0.146 0.000 1.052 26 R CB 1.587 31.947 30.300 0.101 0.000 1.203 26 R HN 0.218 nan 8.270 nan 0.000 0.502 27 P HA 0.026 nan 4.420 nan 0.000 0.267 27 P C -0.906 176.451 177.300 0.094 0.000 1.205 27 P CA -0.135 63.027 63.100 0.103 0.000 0.765 27 P CB 1.060 32.791 31.700 0.052 0.000 0.828 28 V N 3.620 123.567 119.914 0.056 0.000 2.357 28 V HA 0.140 4.260 4.120 0.000 0.000 0.281 28 V C 0.045 176.091 176.094 -0.079 0.000 1.015 28 V CA -0.714 61.594 62.300 0.013 0.000 0.827 28 V CB 1.294 33.124 31.823 0.012 0.000 1.018 28 V HN 0.458 nan 8.190 nan 0.000 0.432 29 D N 4.774 125.153 120.400 -0.035 0.000 2.389 29 D HA 0.027 4.668 4.640 0.000 0.000 0.263 29 D C 1.207 177.479 176.300 -0.046 0.000 1.255 29 D CA -0.029 53.942 54.000 -0.049 0.000 0.914 29 D CB 0.808 41.601 40.800 -0.012 0.000 1.116 29 D HN 0.300 nan 8.370 nan 0.000 0.502 30 R N 3.695 124.137 120.500 -0.096 0.000 2.319 30 R HA 0.009 4.349 4.340 0.000 0.000 0.204 30 R C 1.770 178.049 176.300 -0.035 0.000 0.954 30 R CA -0.040 56.017 56.100 -0.072 0.000 1.066 30 R CB -0.420 29.792 30.300 -0.146 0.000 0.991 30 R HN 0.538 nan 8.270 nan 0.000 0.486 31 R N 1.559 122.046 120.500 -0.022 0.000 2.082 31 R HA -0.167 4.173 4.340 0.000 0.000 0.234 31 R C 1.901 178.203 176.300 0.002 0.000 1.136 31 R CA 1.842 57.939 56.100 -0.005 0.000 0.935 31 R CB -0.085 30.224 30.300 0.014 0.000 0.842 31 R HN 0.238 nan 8.270 nan 0.000 0.430 32 E N 0.100 120.309 120.200 0.016 0.000 2.058 32 E HA -0.272 4.078 4.350 0.000 0.000 0.194 32 E C 1.918 178.522 176.600 0.006 0.000 0.997 32 E CA 1.697 58.108 56.400 0.019 0.000 0.801 32 E CB -0.051 29.665 29.700 0.027 0.000 0.746 32 E HN 0.456 nan 8.360 nan 0.000 0.450 33 E N 0.205 120.413 120.200 0.013 0.000 2.072 33 E HA -0.206 4.144 4.350 0.000 0.000 0.191 33 E C 2.292 178.867 176.600 -0.041 0.000 0.985 33 E CA 0.799 57.200 56.400 0.002 0.000 0.801 33 E CB -0.070 29.657 29.700 0.046 0.000 0.750 33 E HN 0.194 nan 8.360 nan 0.000 0.452 34 L N 1.629 122.818 121.223 -0.058 0.000 2.017 34 L HA -0.155 4.185 4.340 0.000 0.000 0.208 34 L C 2.073 178.829 176.870 -0.190 0.000 1.073 34 L CA 1.914 56.683 54.840 -0.119 0.000 0.745 34 L CB -0.424 41.571 42.059 -0.108 0.000 0.894 34 L HN -0.025 nan 8.230 nan 0.000 0.432 35 K N -0.437 119.887 120.400 -0.127 0.000 2.063 35 K HA -0.222 4.098 4.320 0.000 0.000 0.208 35 K C 2.112 178.660 176.600 -0.087 0.000 1.048 35 K CA 1.939 58.163 56.287 -0.105 0.000 0.928 35 K CB -0.154 32.391 32.500 0.075 0.000 0.713 35 K HN 0.334 nan 8.250 nan 0.000 0.442 36 K N 0.312 120.678 120.400 -0.057 0.000 2.057 36 K HA -0.138 4.182 4.320 0.000 0.000 0.207 36 K C 2.204 178.753 176.600 -0.085 0.000 1.049 36 K CA 1.342 57.601 56.287 -0.046 0.000 0.931 36 K CB -0.179 32.300 32.500 -0.034 0.000 0.714 36 K HN 0.143 nan 8.250 nan 0.000 0.440 37 A N 1.349 124.097 122.820 -0.121 0.000 1.883 37 A HA -0.167 4.153 4.320 0.000 0.000 0.217 37 A C 2.148 179.600 177.584 -0.220 0.000 1.186 37 A CA 1.374 53.325 52.037 -0.143 0.000 0.624 37 A CB -0.723 18.192 19.000 -0.142 0.000 0.822 37 A HN 0.179 nan 8.150 nan 0.000 0.444 38 L N -0.447 120.551 121.223 -0.376 0.000 2.046 38 L HA -0.216 4.124 4.340 0.000 0.000 0.208 38 L C 2.107 178.811 176.870 -0.277 0.000 1.077 38 L CA 1.511 55.999 54.840 -0.587 0.000 0.747 38 L CB -0.591 40.710 42.059 -1.263 0.000 0.896 38 L HN 0.336 nan 8.230 nan 0.000 0.432 39 D N -0.142 120.196 120.400 -0.103 0.000 2.149 39 D HA -0.204 4.436 4.640 0.000 0.000 0.198 39 D C 2.144 178.438 176.300 -0.010 0.000 0.990 39 D CA 1.143 55.166 54.000 0.038 0.000 0.839 39 D CB -0.039 40.793 40.800 0.053 0.000 0.948 39 D HN 0.233 nan 8.370 nan 0.000 0.460 40 K N 0.358 120.729 120.400 -0.048 0.000 2.057 40 K HA -0.075 4.246 4.320 0.000 0.000 0.206 40 K C 2.053 178.633 176.600 -0.033 0.000 1.050 40 K CA 0.539 56.802 56.287 -0.039 0.000 0.935 40 K CB 0.133 32.605 32.500 -0.048 0.000 0.715 40 K HN -0.036 nan 8.250 nan 0.000 0.439 41 V N 0.498 120.380 119.914 -0.052 0.000 2.358 41 V HA -0.196 3.924 4.120 0.000 0.000 0.246 41 V C 2.205 178.306 176.094 0.012 0.000 1.047 41 V CA 1.277 63.564 62.300 -0.021 0.000 1.035 41 V CB -0.172 31.626 31.823 -0.042 0.000 0.658 41 V HN 0.092 nan 8.190 nan 0.000 0.452 42 V N 0.149 120.071 119.914 0.013 0.000 2.407 42 V HA -0.267 3.853 4.120 0.000 0.000 0.248 42 V C 2.431 178.549 176.094 0.040 0.000 1.055 42 V CA 2.112 64.447 62.300 0.058 0.000 1.049 42 V CB -0.594 31.294 31.823 0.110 0.000 0.662 42 V HN 0.631 nan 8.190 nan 0.000 0.455 43 E N -0.538 119.674 120.200 0.020 0.000 2.047 43 E HA -0.187 4.163 4.350 0.000 0.000 0.191 43 E C 2.325 178.923 176.600 -0.003 0.000 0.987 43 E CA 1.037 57.441 56.400 0.007 0.000 0.799 43 E CB -0.149 29.549 29.700 -0.003 0.000 0.752 43 E HN 0.494 nan 8.360 nan 0.000 0.449 44 E N 0.480 120.675 120.200 -0.008 0.000 2.204 44 E HA -0.156 4.195 4.350 0.000 0.000 0.195 44 E C 2.008 178.602 176.600 -0.011 0.000 0.990 44 E CA 0.856 57.241 56.400 -0.025 0.000 0.821 44 E CB -0.081 29.603 29.700 -0.027 0.000 0.750 44 E HN 0.235 nan 8.360 nan 0.000 0.477 45 A N 1.204 124.041 122.820 0.028 0.000 1.902 45 A HA -0.204 4.116 4.320 0.000 0.000 0.217 45 A C 2.011 179.616 177.584 0.035 0.000 1.181 45 A CA 1.492 53.562 52.037 0.055 0.000 0.623 45 A CB -0.342 18.705 19.000 0.079 0.000 0.818 45 A HN 0.194 nan 8.150 nan 0.000 0.443 46 E N -0.498 119.715 120.200 0.022 0.000 2.072 46 E HA -0.164 4.186 4.350 0.000 0.000 0.190 46 E C 2.092 178.690 176.600 -0.003 0.000 0.982 46 E CA 1.256 57.664 56.400 0.014 0.000 0.803 46 E CB -0.119 29.588 29.700 0.012 0.000 0.755 46 E HN 0.687 nan 8.360 nan 0.000 0.453 47 K N 1.285 121.673 120.400 -0.020 0.000 2.057 47 K HA -0.134 4.186 4.320 0.000 0.000 0.207 47 K C 1.798 178.360 176.600 -0.063 0.000 1.049 47 K CA 1.200 57.462 56.287 -0.041 0.000 0.931 47 K CB 0.081 32.548 32.500 -0.054 0.000 0.714 47 K HN -0.067 nan 8.250 nan 0.000 0.440 48 R N 0.849 121.299 120.500 -0.084 0.000 2.310 48 R HA 0.061 4.401 4.340 0.000 0.000 0.202 48 R C -0.508 175.784 176.300 -0.014 0.000 0.933 48 R CA 0.367 56.389 56.100 -0.130 0.000 1.054 48 R CB 0.099 30.213 30.300 -0.311 0.000 0.985 48 R HN 0.307 nan 8.270 nan 0.000 0.489 49 E N 0.501 120.708 120.200 0.011 0.000 2.240 49 E HA -0.153 4.197 4.350 0.000 0.000 0.194 49 E C -0.157 176.488 176.600 0.074 0.000 1.385 49 E CA 0.467 56.888 56.400 0.036 0.000 0.686 49 E CB -1.672 28.043 29.700 0.026 0.000 1.125 49 E HN 0.248 nan 8.360 nan 0.000 0.359 50 V N -1.874 118.095 119.914 0.092 0.000 3.003 50 V HA 0.125 4.245 4.120 0.000 0.000 0.305 50 V C 1.078 177.200 176.094 0.046 0.000 1.078 50 V CA 0.038 62.405 62.300 0.111 0.000 1.083 50 V CB 1.415 33.318 31.823 0.134 0.000 1.039 50 V HN 0.136 nan 8.190 nan 0.000 0.481 51 D N 0.980 121.384 120.400 0.007 0.000 2.366 51 D HA 0.288 4.928 4.640 0.000 0.000 0.205 51 D C -0.097 176.182 176.300 -0.035 0.000 1.022 51 D CA 0.764 54.750 54.000 -0.023 0.000 0.868 51 D CB 0.943 41.706 40.800 -0.061 0.000 0.953 51 D HN 0.431 nan 8.370 nan 0.000 0.514 52 L N 0.889 122.088 121.223 -0.040 0.000 2.676 52 L HA 0.338 4.678 4.340 0.000 0.000 0.262 52 L C -1.692 175.162 176.870 -0.027 0.000 0.932 52 L CA -0.335 54.476 54.840 -0.049 0.000 0.932 52 L CB 1.949 43.952 42.059 -0.094 0.000 1.355 52 L HN -0.239 nan 8.230 nan 0.000 0.421 53 I N 5.480 126.049 120.570 -0.003 0.000 2.331 53 I HA 0.426 4.596 4.170 0.000 0.000 0.292 53 I C -0.649 175.469 176.117 0.001 0.000 0.998 53 I CA -0.393 60.925 61.300 0.031 0.000 1.267 53 I CB 1.139 39.180 38.000 0.069 0.000 1.386 53 I HN 0.397 nan 8.210 nan 0.000 0.476 54 L N 7.511 128.750 121.223 0.027 0.000 2.313 54 L HA 0.577 4.917 4.340 0.000 0.000 0.283 54 L C -0.769 176.149 176.870 0.079 0.000 1.013 54 L CA -0.586 54.244 54.840 -0.017 0.000 0.816 54 L CB 1.348 43.333 42.059 -0.124 0.000 1.236 54 L HN 0.418 nan 8.230 nan 0.000 0.419 55 L N 3.534 124.731 121.223 -0.042 0.000 2.343 55 L HA 0.610 4.950 4.340 0.000 0.000 0.278 55 L C 0.017 176.817 176.870 -0.117 0.000 0.996 55 L CA -0.351 54.428 54.840 -0.102 0.000 0.831 55 L CB 2.020 43.911 42.059 -0.280 0.000 1.232 55 L HN 0.665 nan 8.230 nan 0.000 0.413 56 T N -0.865 113.673 114.554 -0.026 0.000 2.910 56 T HA 0.912 5.262 4.350 0.000 0.000 0.287 56 T C 0.276 174.983 174.700 0.013 0.000 1.050 56 T CA -0.157 61.951 62.100 0.014 0.000 1.011 56 T CB 2.185 71.127 68.868 0.123 0.000 1.195 56 T HN 0.996 nan 8.240 nan 0.000 0.540 57 G N 0.714 109.615 108.800 0.169 0.000 2.693 57 G HA2 -0.108 3.852 3.960 0.000 0.000 0.226 57 G HA3 -0.108 3.852 3.960 0.000 0.000 0.226 57 G C -1.088 173.871 174.900 0.099 0.000 1.354 57 G CA -0.306 44.950 45.100 0.260 0.000 0.873 57 G HN 0.953 nan 8.290 nan 0.000 0.562 58 D N 1.578 122.027 120.400 0.081 0.000 2.470 58 D HA 0.259 4.899 4.640 0.000 0.000 0.226 58 D C 1.909 178.066 176.300 -0.239 0.000 1.196 58 D CA -0.210 53.719 54.000 -0.119 0.000 0.979 58 D CB 0.428 41.093 40.800 -0.226 0.000 1.059 58 D HN 0.407 nan 8.370 nan 0.000 0.515 59 L N 0.631 121.724 121.223 -0.216 0.000 2.265 59 L HA -0.043 4.298 4.340 0.000 0.000 0.215 59 L C 0.906 177.772 176.870 -0.005 0.000 1.117 59 L CA 0.995 55.711 54.840 -0.207 0.000 0.782 59 L CB -0.136 41.691 42.059 -0.387 0.000 0.914 59 L HN 0.199 nan 8.230 nan 0.000 0.441 60 L N -2.116 119.064 121.223 -0.071 0.000 2.346 60 L HA 0.226 4.566 4.340 0.000 0.000 0.274 60 L C 1.045 177.868 176.870 -0.078 0.000 1.007 60 L CA -0.600 54.228 54.840 -0.020 0.000 0.818 60 L CB 1.980 44.026 42.059 -0.022 0.000 1.284 60 L HN -0.153 nan 8.230 nan 0.000 0.424 61 H N 0.552 119.591 119.070 -0.052 0.000 2.326 61 H HA -0.000 4.556 4.556 0.000 0.000 0.301 61 H C 0.970 176.311 175.328 0.021 0.000 1.081 61 H CA 1.202 57.271 56.048 0.036 0.000 1.334 61 H CB 0.477 30.313 29.762 0.124 0.000 1.385 61 H HN 0.476 nan 8.280 nan 0.000 0.504 62 S N -0.319 115.374 115.700 -0.011 0.000 2.474 62 S HA 0.361 4.831 4.470 0.000 0.000 0.276 62 S C 1.506 176.026 174.600 -0.134 0.000 1.227 62 S CA 0.179 58.332 58.200 -0.077 0.000 1.050 62 S CB 0.797 63.984 63.200 -0.022 0.000 0.939 62 S HN 0.643 nan 8.310 nan 0.000 0.490 63 R N 3.971 124.388 120.500 -0.139 0.000 2.081 63 R HA -0.127 4.213 4.340 0.000 0.000 0.235 63 R C 1.464 177.482 176.300 -0.469 0.000 1.131 63 R CA 2.205 58.210 56.100 -0.158 0.000 0.960 63 R CB -1.315 28.987 30.300 0.002 0.000 0.856 63 R HN 0.911 nan 8.270 nan 0.000 0.436 64 N N -2.410 116.076 118.700 -0.357 0.000 2.317 64 N HA 0.056 4.796 4.740 0.000 0.000 0.199 64 N C -0.090 175.280 175.510 -0.233 0.000 1.145 64 N CA 0.542 53.312 53.050 -0.467 0.000 0.882 64 N CB 0.258 38.678 38.487 -0.112 0.000 1.113 64 N HN 0.380 nan 8.380 nan 0.000 0.486 65 N N 1.440 120.057 118.700 -0.137 0.000 2.711 65 N HA 0.309 5.049 4.740 0.000 0.000 0.263 65 N C -2.914 172.566 175.510 -0.051 0.000 1.667 65 N CA -1.151 51.853 53.050 -0.077 0.000 0.785 65 N CB 1.016 39.480 38.487 -0.038 0.000 1.231 65 N HN 0.016 nan 8.380 nan 0.000 0.503 66 P HA 0.113 nan 4.420 nan 0.000 0.268 66 P C 0.096 177.388 177.300 -0.013 0.000 1.205 66 P CA -0.032 63.052 63.100 -0.027 0.000 0.771 66 P CB 0.782 32.457 31.700 -0.042 0.000 0.858 67 S N 1.002 116.707 115.700 0.010 0.000 2.624 67 S HA 0.107 4.577 4.470 0.000 0.000 0.263 67 S C 1.352 175.963 174.600 0.019 0.000 1.287 67 S CA -0.640 57.568 58.200 0.012 0.000 0.990 67 S CB 0.327 63.539 63.200 0.020 0.000 0.950 67 S HN 0.189 nan 8.310 nan 0.000 0.561 68 V N 1.274 121.200 119.914 0.019 0.000 2.427 68 V HA -0.121 3.999 4.120 0.000 0.000 0.248 68 V C 2.454 178.589 176.094 0.068 0.000 1.051 68 V CA 1.717 64.037 62.300 0.032 0.000 1.048 68 V CB -0.731 31.103 31.823 0.018 0.000 0.666 68 V HN 0.789 nan 8.190 nan 0.000 0.456 69 V N 0.322 120.267 119.914 0.051 0.000 2.343 69 V HA -0.249 3.871 4.120 0.000 0.000 0.247 69 V C 2.678 178.841 176.094 0.116 0.000 1.051 69 V CA 2.002 64.345 62.300 0.071 0.000 1.036 69 V CB -1.250 30.595 31.823 0.037 0.000 0.654 69 V HN 0.557 nan 8.190 nan 0.000 0.451 70 A N -0.071 122.801 122.820 0.087 0.000 1.877 70 A HA -0.153 4.167 4.320 0.000 0.000 0.216 70 A C 2.248 179.898 177.584 0.111 0.000 1.186 70 A CA 1.886 53.982 52.037 0.098 0.000 0.620 70 A CB -0.606 18.438 19.000 0.074 0.000 0.822 70 A HN 0.482 nan 8.150 nan 0.000 0.443 71 L N -1.319 119.950 121.223 0.077 0.000 2.046 71 L HA -0.225 4.115 4.340 0.000 0.000 0.208 71 L C 2.756 179.677 176.870 0.084 0.000 1.077 71 L CA 1.674 56.542 54.840 0.048 0.000 0.747 71 L CB -0.701 41.351 42.059 -0.011 0.000 0.896 71 L HN 0.620 nan 8.230 nan 0.000 0.432 72 H N 0.373 119.467 119.070 0.039 0.000 2.352 72 H HA -0.196 4.360 4.556 0.000 0.000 0.299 72 H C 1.628 177.004 175.328 0.080 0.000 1.097 72 H CA 2.006 58.083 56.048 0.049 0.000 1.311 72 H CB 0.138 29.920 29.762 0.033 0.000 1.377 72 H HN 0.352 nan 8.280 nan 0.000 0.504 73 D N 0.733 121.259 120.400 0.211 0.000 2.117 73 D HA -0.139 4.501 4.640 0.000 0.000 0.197 73 D C 2.471 178.929 176.300 0.263 0.000 0.987 73 D CA 0.703 54.842 54.000 0.233 0.000 0.829 73 D CB -0.463 40.496 40.800 0.265 0.000 0.961 73 D HN 0.308 nan 8.370 nan 0.000 0.460 74 L N 0.856 122.222 121.223 0.237 0.000 1.989 74 L HA -0.143 4.197 4.340 0.000 0.000 0.211 74 L C 2.167 179.188 176.870 0.252 0.000 1.071 74 L CA 1.557 56.579 54.840 0.304 0.000 0.749 74 L CB -0.757 41.427 42.059 0.209 0.000 0.890 74 L HN 0.021 nan 8.230 nan 0.000 0.431 75 L N -0.462 120.831 121.223 0.117 0.000 2.083 75 L HA -0.190 4.150 4.340 0.000 0.000 0.209 75 L C 2.352 179.233 176.870 0.018 0.000 1.083 75 L CA 1.470 56.366 54.840 0.093 0.000 0.752 75 L CB -0.848 41.229 42.059 0.031 0.000 0.899 75 L HN 0.416 nan 8.230 nan 0.000 0.433 76 D N -0.227 120.107 120.400 -0.110 0.000 2.097 76 D HA -0.237 4.403 4.640 0.000 0.000 0.195 76 D C 2.037 178.225 176.300 -0.187 0.000 0.989 76 D CA 1.681 55.555 54.000 -0.211 0.000 0.827 76 D CB -0.092 40.512 40.800 -0.325 0.000 0.966 76 D HN 0.259 nan 8.370 nan 0.000 0.456 77 Y N 0.282 120.611 120.300 0.048 0.000 2.373 77 Y HA 0.085 4.635 4.550 0.000 0.000 0.293 77 Y C 2.361 178.360 175.900 0.165 0.000 1.129 77 Y CA 0.521 58.663 58.100 0.070 0.000 1.226 77 Y CB -0.160 38.290 38.460 -0.016 0.000 1.000 77 Y HN 0.017 nan 8.280 nan 0.000 0.549 78 L N -0.129 121.284 121.223 0.316 0.000 2.017 78 L HA -0.263 4.077 4.340 0.000 0.000 0.208 78 L C 2.560 179.524 176.870 0.157 0.000 1.073 78 L CA 1.605 56.598 54.840 0.254 0.000 0.745 78 L CB -0.492 41.717 42.059 0.251 0.000 0.894 78 L HN 0.124 nan 8.230 nan 0.000 0.432 79 K N 0.160 120.623 120.400 0.106 0.000 2.044 79 K HA -0.168 4.152 4.320 0.000 0.000 0.210 79 K C 1.183 177.808 176.600 0.041 0.000 1.049 79 K CA 1.092 57.413 56.287 0.056 0.000 0.927 79 K CB 0.074 32.582 32.500 0.014 0.000 0.713 79 K HN 0.175 nan 8.250 nan 0.000 0.443 84 T N 0.594 115.168 114.554 0.033 0.000 2.939 84 T HA 0.401 4.752 4.350 0.000 0.000 0.254 84 T C 0.499 175.217 174.700 0.030 0.000 1.041 84 T CA 1.140 63.260 62.100 0.033 0.000 1.142 84 T CB 0.463 69.358 68.868 0.044 0.000 0.874 84 T HN 0.369 nan 8.240 nan 0.000 0.452 85 A N 0.838 123.677 122.820 0.031 0.000 2.567 85 A HA 0.606 4.926 4.320 0.000 0.000 0.291 85 A C -3.159 174.434 177.584 0.016 0.000 1.048 85 A CA -1.488 50.562 52.037 0.021 0.000 0.661 85 A CB 0.185 19.199 19.000 0.023 0.000 1.288 85 A HN -0.032 nan 8.150 nan 0.000 0.424 86 P HA 0.376 nan 4.420 nan 0.000 0.268 86 P C -0.656 176.634 177.300 -0.016 0.000 1.205 86 P CA -0.013 63.083 63.100 -0.007 0.000 0.771 86 P CB 0.683 32.375 31.700 -0.014 0.000 0.858 87 V N 4.261 124.159 119.914 -0.027 0.000 2.435 87 V HA 0.284 4.404 4.120 0.000 0.000 0.290 87 V C 0.123 176.149 176.094 -0.113 0.000 1.030 87 V CA -0.556 61.711 62.300 -0.055 0.000 0.881 87 V CB 1.971 33.766 31.823 -0.046 0.000 0.983 87 V HN 0.220 nan 8.190 nan 0.000 0.445 88 V N 5.565 125.401 119.914 -0.129 0.000 2.417 88 V HA 0.506 4.626 4.120 0.000 0.000 0.291 88 V C -0.288 175.665 176.094 -0.235 0.000 1.024 88 V CA -0.598 61.599 62.300 -0.172 0.000 0.861 88 V CB 1.847 33.597 31.823 -0.122 0.000 0.985 88 V HN 0.590 nan 8.190 nan 0.000 0.436 89 V N 6.051 125.751 119.914 -0.357 0.000 2.409 89 V HA 0.456 4.576 4.120 0.000 0.000 0.291 89 V C -0.415 175.521 176.094 -0.264 0.000 1.020 89 V CA -0.549 61.510 62.300 -0.402 0.000 0.848 89 V CB 1.693 33.051 31.823 -0.775 0.000 0.990 89 V HN 0.704 nan 8.190 nan 0.000 0.430 90 L N 9.308 130.416 121.223 -0.193 0.000 2.262 90 L HA 0.668 5.008 4.340 0.000 0.000 0.288 90 L C -2.189 174.602 176.870 -0.132 0.000 1.035 90 L CA -1.274 53.477 54.840 -0.148 0.000 0.820 90 L CB 1.554 43.521 42.059 -0.152 0.000 1.204 90 L HN 0.439 nan 8.230 nan 0.000 0.424 91 P HA 0.344 nan 4.420 nan 0.000 0.282 91 P C -0.240 176.894 177.300 -0.275 0.000 1.259 91 P CA -0.467 62.563 63.100 -0.116 0.000 0.826 91 P CB 1.850 33.548 31.700 -0.003 0.000 1.064 92 G N 1.531 110.136 108.800 -0.325 0.000 2.742 92 G HA2 0.023 3.984 3.960 0.000 0.000 0.204 92 G HA3 0.023 3.984 3.960 0.000 0.000 0.204 92 G C 0.528 175.281 174.900 -0.246 0.000 1.126 92 G CA 0.013 44.743 45.100 -0.615 0.000 0.829 92 G HN 0.486 nan 8.290 nan 0.000 0.574 93 N N 0.158 118.789 118.700 -0.114 0.000 2.285 93 N HA 0.468 5.208 4.740 0.000 0.000 0.278 93 N C 0.124 175.659 175.510 0.042 0.000 1.289 93 N CA 0.482 53.507 53.050 -0.042 0.000 0.934 93 N CB 0.110 38.539 38.487 -0.096 0.000 1.048 93 N HN 0.724 nan 8.380 nan 0.000 0.499 100 K N 0.376 120.794 120.400 0.030 0.000 2.057 100 K HA 0.131 4.451 4.320 0.000 0.000 0.206 100 K C 1.744 178.364 176.600 0.034 0.000 1.050 100 K CA 2.098 58.403 56.287 0.030 0.000 0.935 100 K CB -0.188 32.328 32.500 0.027 0.000 0.715 100 K HN 0.664 nan 8.250 nan 0.000 0.439 101 L N -0.292 120.958 121.223 0.044 0.000 2.027 101 L HA -0.139 4.201 4.340 0.000 0.000 0.206 101 L C 2.223 179.131 176.870 0.064 0.000 1.074 101 L CA 1.346 56.213 54.840 0.045 0.000 0.745 101 L CB -0.478 41.598 42.059 0.028 0.000 0.898 101 L HN 0.227 nan 8.230 nan 0.000 0.433 102 F N 0.781 120.677 119.950 -0.090 0.000 2.126 102 F HA -0.188 4.340 4.527 0.000 0.000 0.299 102 F C 2.141 177.825 175.800 -0.194 0.000 1.096 102 F CA 1.748 59.676 58.000 -0.120 0.000 1.255 102 F CB -0.457 38.444 39.000 -0.164 0.000 0.997 102 F HN -0.015 nan 8.300 nan 0.000 0.479 103 G N 0.239 108.958 108.800 -0.135 0.000 2.402 103 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 103 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 103 G C 1.422 176.167 174.900 -0.258 0.000 1.162 103 G CA 0.832 45.622 45.100 -0.516 0.000 0.777 103 G HN 0.376 nan 8.290 nan 0.000 0.539 104 N N 0.263 118.913 118.700 -0.082 0.000 2.188 104 N HA -0.075 4.665 4.740 0.000 0.000 0.184 104 N C 1.825 177.314 175.510 -0.034 0.000 1.018 104 N CA 0.704 53.741 53.050 -0.021 0.000 0.858 104 N CB -0.481 38.016 38.487 0.016 0.000 0.989 104 N HN 0.351 nan 8.380 nan 0.000 0.426 105 F N 2.155 122.004 119.950 -0.169 0.000 2.095 105 F HA -0.159 4.368 4.527 0.000 0.000 0.298 105 F C 2.202 177.884 175.800 -0.196 0.000 1.104 105 F CA 1.053 58.955 58.000 -0.164 0.000 1.232 105 F CB -0.340 38.555 39.000 -0.175 0.000 0.987 105 F HN -0.239 nan 8.300 nan 0.000 0.475 106 V N -0.229 119.546 119.914 -0.231 0.000 2.343 106 V HA -0.301 3.819 4.120 0.000 0.000 0.247 106 V C 2.323 178.313 176.094 -0.174 0.000 1.051 106 V CA 2.383 64.513 62.300 -0.283 0.000 1.036 106 V CB -1.001 30.536 31.823 -0.477 0.000 0.654 106 V HN 0.440 nan 8.190 nan 0.000 0.451 107 T N 0.091 114.596 114.554 -0.083 0.000 2.759 107 T HA -0.175 4.175 4.350 0.000 0.000 0.269 107 T C 2.033 176.678 174.700 -0.093 0.000 1.042 107 T CA 1.878 63.971 62.100 -0.013 0.000 1.140 107 T CB -0.259 68.640 68.868 0.052 0.000 0.864 107 T HN 0.584 nan 8.240 nan 0.000 0.455 108 S N 1.583 117.181 115.700 -0.170 0.000 2.423 108 S HA 0.006 4.476 4.470 0.000 0.000 0.231 108 S C 2.024 176.484 174.600 -0.233 0.000 1.014 108 S CA 0.994 59.078 58.200 -0.192 0.000 0.965 108 S CB -0.424 62.636 63.200 -0.233 0.000 0.785 108 S HN 0.794 nan 8.310 nan 0.000 0.495 109 I N -1.808 118.570 120.570 -0.321 0.000 3.968 109 I HA 0.375 4.545 4.170 0.000 0.000 0.328 109 I C 0.432 176.450 176.117 -0.164 0.000 1.290 109 I CA -0.272 60.851 61.300 -0.295 0.000 1.163 109 I CB 0.479 38.194 38.000 -0.473 0.000 1.024 109 I HN 0.081 nan 8.210 nan 0.000 0.413 110 S N 0.607 116.234 115.700 -0.123 0.000 2.538 110 S HA 0.412 4.882 4.470 0.000 0.000 0.288 110 S C 0.678 175.252 174.600 -0.043 0.000 1.108 110 S CA -0.088 58.074 58.200 -0.064 0.000 0.971 110 S CB 1.624 64.801 63.200 -0.039 0.000 1.041 110 S HN 0.358 nan 8.310 nan 0.000 0.483 111 S N 2.268 117.949 115.700 -0.031 0.000 2.671 111 S HA 0.215 4.685 4.470 0.000 0.000 0.220 111 S C 0.138 174.730 174.600 -0.014 0.000 0.951 111 S CA 0.010 58.197 58.200 -0.023 0.000 0.932 111 S CB -0.095 63.093 63.200 -0.019 0.000 0.777 111 S HN 0.700 nan 8.310 nan 0.000 0.508 112 D N 0.557 120.951 120.400 -0.009 0.000 2.469 112 D HA 0.398 5.038 4.640 0.000 0.000 0.213 112 D C -0.296 176.002 176.300 -0.002 0.000 1.135 112 D CA 0.019 54.017 54.000 -0.002 0.000 0.834 112 D CB 1.022 41.826 40.800 0.006 0.000 1.009 112 D HN 0.443 nan 8.370 nan 0.000 0.507 113 I N 0.267 120.838 120.570 0.001 0.000 2.722 113 I HA 0.244 4.414 4.170 0.000 0.000 0.295 113 I C -1.437 174.683 176.117 0.005 0.000 1.161 113 I CA -0.175 61.121 61.300 -0.007 0.000 1.032 113 I CB 2.439 40.471 38.000 0.054 0.000 1.244 113 I HN -0.333 nan 8.210 nan 0.000 0.421 114 T N 6.818 121.337 114.554 -0.058 0.000 2.906 114 T HA 0.457 4.807 4.350 0.000 0.000 0.302 114 T C -0.835 173.802 174.700 -0.106 0.000 1.002 114 T CA -0.176 61.913 62.100 -0.018 0.000 0.988 114 T CB 0.302 69.145 68.868 -0.041 0.000 0.972 114 T HN 0.186 nan 8.240 nan 0.000 0.447 115 F N 2.724 122.657 119.950 -0.029 0.000 2.445 115 F HA 0.435 4.962 4.527 0.000 0.000 0.359 115 F C 0.735 176.511 175.800 -0.039 0.000 1.101 115 F CA -0.523 57.464 58.000 -0.023 0.000 1.177 115 F CB 0.497 39.504 39.000 0.011 0.000 1.110 115 F HN 0.233 nan 8.300 nan 0.000 0.522 119 F N 1.799 121.727 119.950 -0.037 0.000 2.776 119 F HA 0.339 4.866 4.527 0.000 0.000 0.300 119 F C 0.971 176.763 175.800 -0.014 0.000 1.116 119 F CA 0.067 58.035 58.000 -0.054 0.000 1.375 119 F CB 0.228 39.181 39.000 -0.078 0.000 1.109 119 F HN 0.414 nan 8.300 nan 0.000 0.585 120 E N 2.909 123.188 120.200 0.131 0.000 2.360 120 E HA 0.095 4.445 4.350 0.000 0.000 0.269 120 E C -2.326 174.304 176.600 0.051 0.000 1.022 120 E CA -2.008 54.446 56.400 0.089 0.000 0.887 120 E CB -0.226 29.514 29.700 0.065 0.000 0.990 120 E HN 0.014 nan 8.360 nan 0.000 0.426 121 P HA 0.077 nan 4.420 nan 0.000 0.271 121 P C -0.462 176.850 177.300 0.019 0.000 1.218 121 P CA -0.180 62.940 63.100 0.033 0.000 0.780 121 P CB 0.766 32.491 31.700 0.041 0.000 0.901 122 V N 2.516 122.435 119.914 0.007 0.000 2.588 122 V HA 0.308 4.428 4.120 0.000 0.000 0.304 122 V C -0.149 175.947 176.094 0.003 0.000 1.042 122 V CA -0.554 61.747 62.300 0.002 0.000 0.877 122 V CB 2.131 33.951 31.823 -0.006 0.000 0.996 122 V HN 0.455 nan 8.190 nan 0.000 0.425 123 D N 3.416 123.819 120.400 0.005 0.000 2.373 123 D HA 0.475 5.115 4.640 0.000 0.000 0.227 123 D C -0.143 176.160 176.300 0.005 0.000 1.091 123 D CA 0.152 54.157 54.000 0.009 0.000 0.840 123 D CB 2.335 43.141 40.800 0.009 0.000 1.060 123 D HN 0.539 nan 8.370 nan 0.000 0.502 124 V N 0.270 120.188 119.914 0.006 0.000 3.096 124 V HA 0.638 4.758 4.120 0.000 0.000 0.319 124 V C -0.419 175.681 176.094 0.010 0.000 1.103 124 V CA -0.838 61.462 62.300 0.000 0.000 1.016 124 V CB 2.415 34.230 31.823 -0.013 0.000 1.090 124 V HN 0.450 nan 8.190 nan 0.000 0.449 125 E N 1.740 121.944 120.200 0.006 0.000 2.191 125 E HA 0.729 5.079 4.350 0.000 0.000 0.263 125 E C -0.094 176.509 176.600 0.005 0.000 0.881 125 E CA -0.552 55.857 56.400 0.014 0.000 0.757 125 E CB 1.775 31.483 29.700 0.012 0.000 1.147 125 E HN 1.252 nan 8.360 nan 0.000 0.414 126 A N 4.310 127.135 122.820 0.007 0.000 2.262 126 A HA 0.140 4.460 4.320 0.000 0.000 0.273 126 A C 1.122 178.705 177.584 -0.002 0.000 1.202 126 A CA 0.158 52.188 52.037 -0.012 0.000 0.811 126 A CB 0.375 19.353 19.000 -0.037 0.000 1.159 126 A HN 0.903 nan 8.150 nan 0.000 0.505 127 K N -0.601 119.794 120.400 -0.007 0.000 1.985 127 K HA -0.091 4.229 4.320 0.000 0.000 0.210 127 K C 1.492 178.097 176.600 0.008 0.000 1.047 127 K CA 1.654 57.943 56.287 0.002 0.000 0.932 127 K CB -0.172 32.330 32.500 0.004 0.000 0.716 127 K HN 0.601 nan 8.250 nan 0.000 0.439 128 R N -0.774 119.733 120.500 0.011 0.000 2.423 128 R HA 0.088 4.428 4.340 0.000 0.000 0.248 128 R C 0.475 176.792 176.300 0.028 0.000 1.019 128 R CA 0.493 56.605 56.100 0.019 0.000 1.119 128 R CB 0.518 30.831 30.300 0.022 0.000 1.176 128 R HN 0.604 nan 8.270 nan 0.000 0.526 129 G N 0.574 109.391 108.800 0.027 0.000 2.176 129 G HA2 -0.278 3.682 3.960 0.000 0.000 0.232 129 G HA3 -0.278 3.682 3.960 0.000 0.000 0.232 129 G C -0.179 174.753 174.900 0.052 0.000 0.986 129 G CA -0.546 44.573 45.100 0.032 0.000 0.643 129 G HN 0.338 nan 8.290 nan 0.000 0.522 130 Q N 0.583 120.427 119.800 0.073 0.000 2.300 130 Q HA 0.515 4.855 4.340 0.000 0.000 0.280 130 Q C 0.161 176.232 176.000 0.119 0.000 1.033 130 Q CA 0.400 56.287 55.803 0.139 0.000 0.903 130 Q CB 0.553 29.408 28.738 0.194 0.000 1.195 130 Q HN 0.129 nan 8.270 nan 0.000 0.386 131 K N 1.732 122.205 120.400 0.122 0.000 2.316 131 K HA 0.320 4.640 4.320 0.000 0.000 0.289 131 K C -1.114 175.570 176.600 0.140 0.000 1.070 131 K CA -0.192 56.148 56.287 0.088 0.000 0.928 131 K CB 0.826 33.353 32.500 0.044 0.000 1.039 131 K HN 0.354 nan 8.250 nan 0.000 0.480 132 V N 3.815 123.793 119.914 0.108 0.000 2.487 132 V HA 0.415 4.535 4.120 0.000 0.000 0.298 132 V C -0.063 176.071 176.094 0.066 0.000 1.028 132 V CA -1.037 61.336 62.300 0.121 0.000 0.860 132 V CB 1.622 33.491 31.823 0.077 0.000 0.991 132 V HN 0.603 nan 8.190 nan 0.000 0.427 133 R N 5.225 125.766 120.500 0.068 0.000 2.221 133 R HA 0.491 4.831 4.340 0.000 0.000 0.327 133 R C -0.937 175.385 176.300 0.037 0.000 1.033 133 R CA -0.572 55.552 56.100 0.040 0.000 0.887 133 R CB 0.665 30.984 30.300 0.031 0.000 1.057 133 R HN 0.550 nan 8.270 nan 0.000 0.455 134 I N 6.501 127.080 120.570 0.015 0.000 2.304 134 I HA 0.176 4.346 4.170 0.000 0.000 0.291 134 I C -0.436 175.679 176.117 -0.004 0.000 1.018 134 I CA -0.790 60.505 61.300 -0.007 0.000 1.260 134 I CB 1.158 39.134 38.000 -0.040 0.000 1.390 134 I HN 0.510 nan 8.210 nan 0.000 0.475 135 L N 9.203 130.432 121.223 0.011 0.000 2.272 135 L HA 0.424 4.764 4.340 0.000 0.000 0.284 135 L C -2.196 174.605 176.870 -0.115 0.000 1.045 135 L CA -1.723 53.141 54.840 0.040 0.000 0.842 135 L CB 0.519 42.691 42.059 0.188 0.000 1.224 135 L HN 0.262 nan 8.230 nan 0.000 0.430 136 P HA 0.335 nan 4.420 nan 0.000 0.292 136 P C -0.969 176.185 177.300 -0.245 0.000 1.283 136 P CA -0.475 62.471 63.100 -0.256 0.000 0.835 136 P CB 1.390 32.962 31.700 -0.215 0.000 1.017 137 F N 4.447 124.103 119.950 -0.491 0.000 2.769 137 F HA 0.357 4.885 4.527 0.000 0.000 0.358 137 F C -2.463 173.183 175.800 -0.256 0.000 1.285 137 F CA -2.506 55.295 58.000 -0.332 0.000 1.199 137 F CB 1.292 40.341 39.000 0.081 0.000 1.558 137 F HN 0.123 nan 8.300 nan 0.000 0.583 138 P HA 0.112 nan 4.420 nan 0.000 0.274 138 P C -0.442 176.781 177.300 -0.128 0.000 1.256 138 P CA 0.118 63.044 63.100 -0.291 0.000 0.795 138 P CB 0.409 31.878 31.700 -0.384 0.000 1.038 139 Y N -0.107 120.219 120.300 0.045 0.000 2.544 139 Y HA 0.236 4.786 4.550 0.000 0.000 0.330 139 Y C -1.473 174.495 175.900 0.113 0.000 1.136 139 Y CA -1.813 56.382 58.100 0.158 0.000 1.417 139 Y CB -1.855 36.706 38.460 0.169 0.000 1.229 139 Y HN 0.420 nan 8.280 nan 0.000 0.532 151 G N 0.389 109.289 108.800 0.168 0.000 2.727 151 G HA2 0.223 4.183 3.960 0.000 0.000 0.207 151 G HA3 0.223 4.183 3.960 0.000 0.000 0.207 151 G C 1.193 176.181 174.900 0.147 0.000 1.060 151 G CA 0.929 46.111 45.100 0.136 0.000 0.814 151 G HN 0.429 nan 8.290 nan 0.000 0.576 152 D N 0.669 121.152 120.400 0.138 0.000 2.347 152 D HA 0.155 4.795 4.640 0.000 0.000 0.213 152 D C 1.775 178.250 176.300 0.292 0.000 0.985 152 D CA 0.528 54.607 54.000 0.131 0.000 0.879 152 D CB -0.167 40.657 40.800 0.040 0.000 0.919 152 D HN 0.228 nan 8.370 nan 0.000 0.526 153 F N 1.135 121.173 119.950 0.146 0.000 2.149 153 F HA 0.034 4.561 4.527 0.000 0.000 0.294 153 F C 2.594 178.561 175.800 0.279 0.000 1.095 153 F CA 1.193 59.312 58.000 0.198 0.000 1.276 153 F CB -0.147 38.923 39.000 0.117 0.000 1.023 153 F HN 0.066 nan 8.300 nan 0.000 0.480 154 R N -0.264 120.238 120.500 0.003 0.000 2.120 154 R HA -0.157 4.183 4.340 0.000 0.000 0.234 154 R C 2.148 178.436 176.300 -0.020 0.000 1.123 154 R CA 1.376 57.400 56.100 -0.127 0.000 0.975 154 R CB -1.966 28.329 30.300 -0.007 0.000 0.866 154 R HN 0.610 nan 8.270 nan 0.000 0.446 155 F N 0.452 120.381 119.950 -0.035 0.000 2.186 155 F HA -0.092 4.435 4.527 0.000 0.000 0.299 155 F C 1.885 177.669 175.800 -0.026 0.000 1.090 155 F CA 1.442 59.427 58.000 -0.025 0.000 1.307 155 F CB -0.348 38.663 39.000 0.018 0.000 1.019 155 F HN 0.191 nan 8.300 nan 0.000 0.489 156 F N 1.014 121.041 119.950 0.127 0.000 2.051 156 F HA -0.197 4.330 4.527 0.000 0.000 0.296 156 F C 1.850 177.555 175.800 -0.158 0.000 1.122 156 F CA 1.909 59.914 58.000 0.008 0.000 1.201 156 F CB -0.894 38.143 39.000 0.061 0.000 0.978 156 F HN -0.078 nan 8.300 nan 0.000 0.472 157 L N 0.160 121.070 121.223 -0.522 0.000 2.129 157 L HA -0.237 4.103 4.340 0.000 0.000 0.212 157 L C 2.530 179.191 176.870 -0.348 0.000 1.087 157 L CA 1.889 56.437 54.840 -0.486 0.000 0.757 157 L CB -0.880 41.021 42.059 -0.264 0.000 0.896 157 L HN 0.352 nan 8.230 nan 0.000 0.434 158 E N 0.262 120.247 120.200 -0.357 0.000 2.006 158 E HA -0.212 4.138 4.350 0.000 0.000 0.192 158 E C 2.282 178.669 176.600 -0.355 0.000 0.993 158 E CA 1.600 57.799 56.400 -0.336 0.000 0.808 158 E CB 0.043 29.534 29.700 -0.348 0.000 0.764 158 E HN 0.489 nan 8.360 nan 0.000 0.449 159 S N 0.865 116.270 115.700 -0.492 0.000 2.400 159 S HA -0.269 4.201 4.470 0.000 0.000 0.234 159 S C 1.919 176.330 174.600 -0.315 0.000 1.049 159 S CA 1.088 59.037 58.200 -0.419 0.000 1.039 159 S CB -0.513 62.438 63.200 -0.416 0.000 0.856 159 S HN 0.166 nan 8.310 nan 0.000 0.465 160 R N 1.350 121.601 120.500 -0.414 0.000 2.061 160 R HA 0.173 4.513 4.340 0.000 0.000 0.230 160 R C 2.514 178.812 176.300 -0.003 0.000 1.140 160 R CA 1.357 57.258 56.100 -0.332 0.000 0.940 160 R CB -1.431 28.437 30.300 -0.720 0.000 0.839 160 R HN 0.478 nan 8.270 nan 0.000 0.429 161 L N 1.310 122.579 121.223 0.077 0.000 2.021 161 L HA -0.280 4.060 4.340 0.000 0.000 0.215 161 L C 2.047 178.931 176.870 0.024 0.000 1.074 161 L CA 1.509 56.384 54.840 0.059 0.000 0.760 161 L CB -0.650 41.300 42.059 -0.182 0.000 0.889 161 L HN 0.196 nan 8.230 nan 0.000 0.433 162 N N 0.123 118.778 118.700 -0.075 0.000 2.069 162 N HA -0.236 4.504 4.740 0.000 0.000 0.191 162 N C 1.696 177.228 175.510 0.036 0.000 1.031 162 N CA 1.351 54.363 53.050 -0.065 0.000 0.852 162 N CB -0.317 38.078 38.487 -0.152 0.000 1.018 162 N HN 0.292 nan 8.380 nan 0.000 0.423 163 K N 0.858 121.261 120.400 0.005 0.000 2.044 163 K HA -0.093 4.227 4.320 0.000 0.000 0.210 163 K C 1.939 178.603 176.600 0.107 0.000 1.049 163 K CA 0.995 57.309 56.287 0.043 0.000 0.927 163 K CB -0.196 32.307 32.500 0.005 0.000 0.713 163 K HN 0.113 nan 8.250 nan 0.000 0.443 164 L N -0.162 121.157 121.223 0.160 0.000 2.012 164 L HA -0.222 4.118 4.340 0.000 0.000 0.210 164 L C 2.517 179.483 176.870 0.161 0.000 1.073 164 L CA 1.541 56.501 54.840 0.200 0.000 0.748 164 L CB -0.703 41.556 42.059 0.333 0.000 0.891 164 L HN 0.293 nan 8.230 nan 0.000 0.431 165 Y N 1.079 121.402 120.300 0.038 0.000 2.193 165 Y HA -0.275 4.275 4.550 0.000 0.000 0.285 165 Y C 2.591 178.491 175.900 -0.001 0.000 1.166 165 Y CA 1.639 59.738 58.100 -0.002 0.000 1.181 165 Y CB -0.048 38.384 38.460 -0.047 0.000 0.976 165 Y HN 0.172 nan 8.280 nan 0.000 0.520 166 E N 0.279 120.612 120.200 0.222 0.000 2.107 166 E HA -0.171 4.179 4.350 0.000 0.000 0.191 166 E C 1.966 178.575 176.600 0.014 0.000 0.982 166 E CA 1.445 57.918 56.400 0.121 0.000 0.809 166 E CB -0.173 29.597 29.700 0.116 0.000 0.756 166 E HN 0.704 nan 8.360 nan 0.000 0.459 167 E N 0.798 121.014 120.200 0.027 0.000 2.208 167 E HA -0.046 4.304 4.350 0.000 0.000 0.193 167 E C 2.006 178.595 176.600 -0.018 0.000 0.988 167 E CA 0.623 57.032 56.400 0.015 0.000 0.828 167 E CB -0.021 29.707 29.700 0.047 0.000 0.763 167 E HN 0.160 nan 8.360 nan 0.000 0.478 168 A N 1.504 124.291 122.820 -0.055 0.000 1.883 168 A HA -0.204 4.117 4.320 0.000 0.000 0.217 168 A C 2.176 179.675 177.584 -0.141 0.000 1.186 168 A CA 1.180 53.154 52.037 -0.106 0.000 0.624 168 A CB -0.730 18.143 19.000 -0.212 0.000 0.822 168 A HN 0.171 nan 8.150 nan 0.000 0.444 169 L N -0.828 120.280 121.223 -0.191 0.000 2.127 169 L HA -0.170 4.170 4.340 0.000 0.000 0.211 169 L C 2.644 179.463 176.870 -0.086 0.000 1.089 169 L CA 1.555 56.299 54.840 -0.160 0.000 0.757 169 L CB -0.556 41.420 42.059 -0.139 0.000 0.899 169 L HN 0.508 nan 8.230 nan 0.000 0.434 170 K N 1.730 122.095 120.400 -0.058 0.000 2.745 170 K HA 0.077 4.397 4.320 0.000 0.000 0.223 170 K C 0.525 177.106 176.600 -0.033 0.000 1.057 170 K CA -0.075 56.191 56.287 -0.035 0.000 1.217 170 K CB -1.045 31.444 32.500 -0.018 0.000 0.993 170 K HN 0.486 nan 8.250 nan 0.000 0.478 171 K N -1.541 118.833 120.400 -0.044 0.000 2.117 171 K HA 0.627 4.947 4.320 0.000 0.000 0.240 171 K C 1.026 177.600 176.600 -0.044 0.000 1.031 171 K CA 0.028 56.293 56.287 -0.037 0.000 0.909 171 K CB 0.803 33.279 32.500 -0.041 0.000 1.097 171 K HN 0.083 nan 8.250 nan 0.000 0.492 172 E N 1.253 121.428 120.200 -0.042 0.000 2.118 172 E HA -0.029 4.321 4.350 0.000 0.000 0.203 172 E C 1.195 177.728 176.600 -0.113 0.000 0.958 172 E CA 1.027 57.393 56.400 -0.056 0.000 0.957 172 E CB -0.731 28.952 29.700 -0.029 0.000 1.205 172 E HN 0.787 nan 8.360 nan 0.000 0.494 173 D N -1.128 119.190 120.400 -0.137 0.000 2.527 173 D HA 0.219 4.859 4.640 0.000 0.000 0.249 173 D C -0.149 175.815 176.300 -0.560 0.000 1.029 173 D CA 0.420 54.196 54.000 -0.373 0.000 0.951 173 D CB 0.175 40.769 40.800 -0.343 0.000 1.093 173 D HN 0.319 nan 8.370 nan 0.000 0.464 174 F N 0.455 120.398 119.950 -0.013 0.000 2.532 174 F HA 0.620 5.147 4.527 0.000 0.000 0.321 174 F C 0.033 175.829 175.800 -0.006 0.000 1.089 174 F CA -1.235 56.759 58.000 -0.010 0.000 0.926 174 F CB 1.981 40.974 39.000 -0.012 0.000 1.168 174 F HN -0.180 nan 8.300 nan 0.000 0.459 175 A N 4.076 127.001 122.820 0.176 0.000 2.318 175 A HA 0.870 5.190 4.320 0.000 0.000 0.324 175 A C -0.952 176.713 177.584 0.134 0.000 1.170 175 A CA -0.556 51.547 52.037 0.110 0.000 0.810 175 A CB 0.620 19.648 19.000 0.046 0.000 1.198 175 A HN 0.757 nan 8.150 nan 0.000 0.484 176 I N 2.783 123.421 120.570 0.113 0.000 2.468 176 I HA 0.291 4.461 4.170 0.000 0.000 0.285 176 I C -0.549 175.635 176.117 0.112 0.000 1.039 176 I CA -0.307 61.064 61.300 0.119 0.000 1.074 176 I CB 1.521 39.572 38.000 0.087 0.000 1.228 176 I HN 0.801 nan 8.210 nan 0.000 0.436 180 H N 1.049 120.081 119.070 -0.065 0.000 2.645 180 H HA 0.705 5.261 4.556 0.000 0.000 0.257 180 H C -0.513 174.903 175.328 0.146 0.000 1.269 180 H CA -0.711 55.315 56.048 -0.037 0.000 1.409 180 H CB -0.009 29.752 29.762 -0.002 0.000 1.434 180 H HN 0.673 nan 8.280 nan 0.000 0.505 181 F N -0.572 119.397 119.950 0.032 0.000 3.052 181 F HA 0.512 5.039 4.527 0.000 0.000 0.323 181 F C -1.348 174.579 175.800 0.212 0.000 1.178 181 F CA -1.241 56.810 58.000 0.085 0.000 0.892 181 F CB 0.819 39.933 39.000 0.190 0.000 1.416 181 F HN 0.052 nan 8.300 nan 0.000 0.488 182 T N 2.029 116.895 114.554 0.521 0.000 2.756 182 T HA 0.528 4.878 4.350 0.000 0.000 0.290 182 T C -0.472 174.504 174.700 0.461 0.000 0.985 182 T CA -0.499 61.841 62.100 0.400 0.000 0.955 182 T CB 1.172 70.195 68.868 0.258 0.000 0.930 182 T HN 0.606 nan 8.240 nan 0.000 0.451 183 V N 3.949 124.146 119.914 0.472 0.000 2.655 183 V HA 0.041 4.161 4.120 0.000 0.000 0.300 183 V C 1.035 177.241 176.094 0.188 0.000 1.044 183 V CA -0.223 62.297 62.300 0.367 0.000 1.095 183 V CB 0.579 32.601 31.823 0.331 0.000 0.952 183 V HN 0.849 nan 8.190 nan 0.000 0.485 184 E N 3.410 123.676 120.200 0.111 0.000 2.465 184 E HA 0.277 4.627 4.350 0.000 0.000 0.260 184 E C 1.166 177.797 176.600 0.051 0.000 0.980 184 E CA 0.905 57.342 56.400 0.061 0.000 0.927 184 E CB 0.205 29.914 29.700 0.016 0.000 0.934 184 E HN 0.967 nan 8.360 nan 0.000 0.459 185 G N 3.770 112.596 108.800 0.044 0.000 2.278 185 G HA2 -0.245 3.715 3.960 0.000 0.000 0.210 185 G HA3 -0.245 3.715 3.960 0.000 0.000 0.210 185 G C 0.394 175.312 174.900 0.029 0.000 1.000 185 G CA -0.014 45.105 45.100 0.031 0.000 0.635 185 G HN 0.498 nan 8.290 nan 0.000 0.495 197 E N 0.494 120.777 120.200 0.139 0.000 2.409 197 E HA 0.378 4.728 4.350 0.000 0.000 0.257 197 E C 0.109 176.832 176.600 0.204 0.000 1.150 197 E CA -0.184 56.317 56.400 0.168 0.000 0.942 197 E CB 0.373 30.177 29.700 0.174 0.000 0.979 197 E HN 0.348 nan 8.360 nan 0.000 0.447 198 I N 2.120 122.827 120.570 0.229 0.000 2.354 198 I HA 0.360 4.531 4.170 0.000 0.000 0.286 198 I C -0.028 176.234 176.117 0.242 0.000 1.007 198 I CA -0.317 61.158 61.300 0.291 0.000 1.167 198 I CB 0.632 38.850 38.000 0.363 0.000 1.320 198 I HN 0.471 nan 8.210 nan 0.000 0.458 199 I N 7.435 128.105 120.570 0.168 0.000 2.321 199 I HA 0.443 4.613 4.170 0.000 0.000 0.291 199 I C -0.102 176.005 176.117 -0.015 0.000 0.998 199 I CA -0.282 61.086 61.300 0.114 0.000 1.227 199 I CB 1.415 39.475 38.000 0.100 0.000 1.368 199 I HN 0.330 nan 8.210 nan 0.000 0.466 200 I N 5.937 126.456 120.570 -0.085 0.000 2.498 200 I HA 0.245 4.416 4.170 0.000 0.000 0.290 200 I C -0.014 175.998 176.117 -0.175 0.000 1.032 200 I CA -0.693 60.427 61.300 -0.301 0.000 1.073 200 I CB 1.865 39.348 38.000 -0.861 0.000 1.251 200 I HN 0.573 nan 8.210 nan 0.000 0.426 201 N N 5.284 123.882 118.700 -0.170 0.000 2.483 201 N HA 0.051 4.791 4.740 0.000 0.000 0.264 201 N C 1.113 176.542 175.510 -0.136 0.000 1.197 201 N CA -0.091 52.892 53.050 -0.112 0.000 0.927 201 N CB 1.037 39.459 38.487 -0.108 0.000 1.065 201 N HN 0.611 nan 8.380 nan 0.000 0.461 202 R N 3.047 123.504 120.500 -0.071 0.000 2.159 202 R HA -0.131 4.209 4.340 0.000 0.000 0.237 202 R C 1.794 178.016 176.300 -0.130 0.000 1.131 202 R CA 1.546 57.598 56.100 -0.080 0.000 0.982 202 R CB -0.406 29.872 30.300 -0.036 0.000 0.868 202 R HN 0.510 nan 8.270 nan 0.000 0.453 203 A N 1.678 124.427 122.820 -0.119 0.000 2.067 203 A HA 0.001 4.321 4.320 0.000 0.000 0.219 203 A C 1.996 179.482 177.584 -0.164 0.000 1.158 203 A CA 0.886 52.850 52.037 -0.122 0.000 0.661 203 A CB -0.291 18.649 19.000 -0.100 0.000 0.801 203 A HN 0.292 nan 8.150 nan 0.000 0.452 204 L N -0.582 120.514 121.223 -0.212 0.000 2.592 204 L HA 0.270 4.610 4.340 0.000 0.000 0.227 204 L C -0.006 176.669 176.870 -0.326 0.000 1.127 204 L CA -0.266 54.419 54.840 -0.258 0.000 0.884 204 L CB -0.210 41.677 42.059 -0.285 0.000 1.065 204 L HN 0.203 nan 8.230 nan 0.000 0.457 205 I N 2.390 122.743 120.570 -0.362 0.000 2.505 205 I HA 0.089 4.259 4.170 0.000 0.000 0.287 205 I C -1.788 174.105 176.117 -0.375 0.000 1.104 205 I CA -1.762 59.206 61.300 -0.554 0.000 1.387 205 I CB 0.330 37.988 38.000 -0.571 0.000 1.404 205 I HN -0.199 nan 8.210 nan 0.000 0.528 206 P HA -0.100 nan 4.420 nan 0.000 0.255 206 P C 0.714 178.002 177.300 -0.020 0.000 1.161 206 P CA 0.356 63.458 63.100 0.002 0.000 0.768 206 P CB 0.382 32.082 31.700 0.000 0.000 0.746 207 S N 2.012 117.774 115.700 0.104 0.000 2.515 207 S HA -0.083 4.387 4.470 0.000 0.000 0.231 207 S C 1.205 175.807 174.600 0.004 0.000 0.987 207 S CA 0.819 59.042 58.200 0.038 0.000 0.936 207 S CB -0.776 62.471 63.200 0.079 0.000 0.766 207 S HN 0.377 nan 8.310 nan 0.000 0.528 208 V N -0.048 119.832 119.914 -0.058 0.000 3.331 208 V HA 0.506 4.626 4.120 0.000 0.000 0.332 208 V C 0.357 176.400 176.094 -0.085 0.000 1.341 208 V CA -0.289 61.944 62.300 -0.111 0.000 1.218 208 V CB -0.862 30.807 31.823 -0.257 0.000 1.152 208 V HN 0.466 nan 8.190 nan 0.000 0.445 209 V N -2.857 117.031 119.914 -0.043 0.000 2.834 209 V HA 0.621 4.741 4.120 0.000 0.000 0.313 209 V C 0.788 176.913 176.094 0.051 0.000 1.060 209 V CA -0.255 62.052 62.300 0.013 0.000 0.989 209 V CB 1.789 33.636 31.823 0.040 0.000 1.041 209 V HN 0.215 nan 8.190 nan 0.000 0.459 210 D N 0.129 120.597 120.400 0.113 0.000 2.216 210 D HA 0.094 4.734 4.640 0.000 0.000 0.208 210 D C -0.197 176.222 176.300 0.198 0.000 0.960 210 D CA 1.756 55.850 54.000 0.157 0.000 0.861 210 D CB 0.255 41.203 40.800 0.248 0.000 0.985 210 D HN 0.677 nan 8.370 nan 0.000 0.493 211 Y N 0.097 120.408 120.300 0.019 0.000 2.492 211 Y HA 0.507 5.057 4.550 0.000 0.000 0.346 211 Y C -1.558 174.347 175.900 0.008 0.000 0.997 211 Y CA -1.521 56.569 58.100 -0.016 0.000 1.025 211 Y CB 1.905 40.330 38.460 -0.058 0.000 1.263 211 Y HN -0.152 nan 8.280 nan 0.000 0.454 212 A N 3.996 126.470 122.820 -0.577 0.000 2.267 212 A HA 0.784 5.104 4.320 0.000 0.000 0.315 212 A C -0.997 176.103 177.584 -0.807 0.000 1.297 212 A CA -0.238 51.558 52.037 -0.401 0.000 0.865 212 A CB -0.186 18.678 19.000 -0.226 0.000 1.165 212 A HN 1.058 nan 8.150 nan 0.000 0.513 213 A N 4.049 126.542 122.820 -0.546 0.000 2.316 213 A HA 0.623 4.943 4.320 0.000 0.000 0.311 213 A C -0.144 177.260 177.584 -0.299 0.000 1.339 213 A CA -0.189 51.545 52.037 -0.504 0.000 0.960 213 A CB -0.219 18.422 19.000 -0.598 0.000 1.152 213 A HN 0.805 nan 8.150 nan 0.000 0.547 214 L N 2.268 123.327 121.223 -0.273 0.000 2.334 214 L HA 0.840 5.180 4.340 0.000 0.000 0.270 214 L C 0.754 177.527 176.870 -0.161 0.000 1.018 214 L CA -0.627 53.915 54.840 -0.498 0.000 0.811 214 L CB 2.112 43.412 42.059 -1.265 0.000 1.271 214 L HN 0.744 nan 8.230 nan 0.000 0.443 215 G N -1.648 107.108 108.800 -0.073 0.000 2.694 215 G HA2 0.496 4.456 3.960 0.000 0.000 0.290 215 G HA3 0.496 4.456 3.960 0.000 0.000 0.290 215 G C -0.461 174.541 174.900 0.169 0.000 1.386 215 G CA 0.015 45.220 45.100 0.175 0.000 0.872 215 G HN 0.883 nan 8.290 nan 0.000 0.475 216 H N -1.470 117.615 119.070 0.026 0.000 4.211 216 H HA -0.158 4.398 4.556 0.000 0.000 0.125 216 H C -0.742 174.598 175.328 0.019 0.000 0.639 216 H CA 0.095 56.087 56.048 -0.093 0.000 1.153 216 H CB -0.727 28.732 29.762 -0.505 0.000 0.540 216 H HN 0.349 nan 8.280 nan 0.000 0.688 217 I N 2.890 123.383 120.570 -0.128 0.000 2.353 217 I HA 0.142 4.312 4.170 0.000 0.000 0.293 217 I C 1.633 177.745 176.117 -0.008 0.000 0.992 217 I CA 0.049 61.176 61.300 -0.288 0.000 1.268 217 I CB 0.819 38.358 38.000 -0.767 0.000 1.387 217 I HN 0.334 nan 8.210 nan 0.000 0.478 218 H N 2.688 121.676 119.070 -0.136 0.000 2.462 218 H HA 0.041 4.597 4.556 0.000 0.000 0.292 218 H C 0.287 175.608 175.328 -0.013 0.000 1.049 218 H CA 0.305 56.324 56.048 -0.049 0.000 1.334 218 H CB 0.551 30.268 29.762 -0.075 0.000 1.404 218 H HN 0.463 nan 8.280 nan 0.000 0.544 219 S N 0.815 116.563 115.700 0.081 0.000 2.475 219 S HA 0.141 4.611 4.470 0.000 0.000 0.298 219 S C -0.530 174.130 174.600 0.099 0.000 1.119 219 S CA -0.842 57.413 58.200 0.092 0.000 1.085 219 S CB 1.334 64.568 63.200 0.058 0.000 1.028 219 S HN 0.210 nan 8.310 nan 0.000 0.489 220 F N 3.898 123.878 119.950 0.050 0.000 2.602 220 F HA 0.256 4.783 4.527 0.000 0.000 0.367 220 F C 0.523 176.371 175.800 0.080 0.000 1.126 220 F CA 0.512 58.559 58.000 0.078 0.000 1.321 220 F CB 0.423 39.480 39.000 0.094 0.000 1.094 220 F HN 0.378 nan 8.300 nan 0.000 0.594 221 R N 5.174 125.177 120.500 -0.827 0.000 2.522 221 R HA 0.098 4.439 4.340 0.000 0.000 0.283 221 R C -1.404 174.439 176.300 -0.761 0.000 1.074 221 R CA -0.808 54.938 56.100 -0.591 0.000 0.925 221 R CB 1.685 31.890 30.300 -0.158 0.000 1.205 221 R HN 0.779 nan 8.270 nan 0.000 0.436 222 E N 4.976 124.861 120.200 -0.524 0.000 1.996 222 E HA 0.077 4.427 4.350 0.000 0.000 0.280 222 E C 0.743 177.295 176.600 -0.080 0.000 1.092 222 E CA -0.325 55.949 56.400 -0.209 0.000 0.862 222 E CB 0.519 30.285 29.700 0.111 0.000 1.066 222 E HN 0.400 nan 8.360 nan 0.000 0.396 223 I N 3.213 123.730 120.570 -0.090 0.000 2.233 223 I HA -0.186 3.984 4.170 0.000 0.000 0.243 223 I C 1.216 177.320 176.117 -0.022 0.000 1.093 223 I CA 1.500 62.783 61.300 -0.029 0.000 1.380 223 I CB -0.871 37.109 38.000 -0.033 0.000 1.067 223 I HN 0.664 nan 8.210 nan 0.000 0.413 224 Q N -1.095 118.680 119.800 -0.040 0.000 2.685 224 Q HA 0.348 4.688 4.340 0.000 0.000 0.301 224 Q C -0.312 175.688 176.000 0.001 0.000 0.924 224 Q CA -0.826 54.969 55.803 -0.014 0.000 0.755 224 Q CB 1.790 30.510 28.738 -0.030 0.000 1.470 224 Q HN -0.184 nan 8.270 nan 0.000 0.434 225 K N -0.933 119.482 120.400 0.026 0.000 2.335 225 K HA 0.126 4.446 4.320 0.000 0.000 0.195 225 K C 0.156 176.781 176.600 0.042 0.000 1.058 225 K CA 1.288 57.609 56.287 0.057 0.000 0.988 225 K CB 1.199 33.745 32.500 0.076 0.000 0.880 225 K HN 0.754 nan 8.250 nan 0.000 0.513 226 Q N 2.431 122.240 119.800 0.015 0.000 2.444 226 Q HA 0.331 4.671 4.340 0.000 0.000 0.251 226 Q C -2.704 173.284 176.000 -0.019 0.000 0.939 226 Q CA -1.804 54.005 55.803 0.009 0.000 0.740 226 Q CB 0.990 29.739 28.738 0.017 0.000 1.308 226 Q HN -0.048 nan 8.270 nan 0.000 0.461 227 P HA 0.374 nan 4.420 nan 0.000 0.275 227 P C -0.213 177.060 177.300 -0.047 0.000 1.228 227 P CA -0.583 62.499 63.100 -0.031 0.000 0.786 227 P CB 1.037 32.699 31.700 -0.062 0.000 0.927 228 L N 2.882 124.106 121.223 0.001 0.000 2.597 228 L HA 0.127 4.467 4.340 0.000 0.000 0.271 228 L C -0.252 176.500 176.870 -0.197 0.000 1.157 228 L CA 1.285 56.121 54.840 -0.008 0.000 0.928 228 L CB -0.722 41.420 42.059 0.137 0.000 1.216 228 L HN 0.344 nan 8.230 nan 0.000 0.481 229 T N 7.094 121.512 114.554 -0.226 0.000 2.833 229 T HA 0.605 4.955 4.350 0.000 0.000 0.297 229 T C -0.212 174.291 174.700 -0.328 0.000 1.015 229 T CA -0.187 61.708 62.100 -0.343 0.000 0.963 229 T CB 0.514 69.233 68.868 -0.249 0.000 0.955 229 T HN 0.410 nan 8.240 nan 0.000 0.449 230 I N 2.798 123.127 120.570 -0.402 0.000 2.545 230 I HA 0.411 4.581 4.170 0.000 0.000 0.292 230 I C -1.211 174.776 176.117 -0.217 0.000 1.040 230 I CA -1.116 60.015 61.300 -0.283 0.000 1.068 230 I CB 2.213 40.132 38.000 -0.136 0.000 1.251 230 I HN 0.577 nan 8.210 nan 0.000 0.424 231 Y N 6.654 126.795 120.300 -0.266 0.000 2.353 231 Y HA 0.302 4.852 4.550 0.000 0.000 0.340 231 Y C -1.795 174.002 175.900 -0.172 0.000 0.972 231 Y CA -1.725 56.267 58.100 -0.180 0.000 1.157 231 Y CB 1.073 39.429 38.460 -0.173 0.000 1.157 231 Y HN 0.405 nan 8.280 nan 0.000 0.495 232 P HA 0.065 nan 4.420 nan 0.000 0.222 232 P C 0.461 177.904 177.300 0.240 0.000 1.153 232 P CA 1.315 64.509 63.100 0.157 0.000 0.798 232 P CB 0.512 32.151 31.700 -0.103 0.000 0.796 233 G N -0.306 108.594 108.800 0.167 0.000 2.757 233 G HA2 -0.072 3.888 3.960 0.000 0.000 0.638 233 G HA3 -0.072 3.888 3.960 0.000 0.000 0.638 233 G C -0.007 174.982 174.900 0.147 0.000 1.344 233 G CA -0.331 44.865 45.100 0.160 0.000 0.855 233 G HN 0.376 nan 8.290 nan 0.000 0.537 234 S N -1.091 114.680 115.700 0.119 0.000 2.606 234 S HA 0.555 5.025 4.470 0.000 0.000 0.257 234 S C 1.578 176.228 174.600 0.084 0.000 1.327 234 S CA 0.170 58.426 58.200 0.093 0.000 0.984 234 S CB 1.143 64.316 63.200 -0.046 0.000 0.941 234 S HN 1.067 nan 8.310 nan 0.000 0.576 235 L N -0.042 121.217 121.223 0.060 0.000 2.515 235 L HA 0.411 4.751 4.340 0.000 0.000 0.223 235 L C 0.565 177.419 176.870 -0.027 0.000 1.079 235 L CA 0.147 54.989 54.840 0.003 0.000 0.857 235 L CB -0.173 41.846 42.059 -0.067 0.000 1.050 235 L HN 0.715 nan 8.230 nan 0.000 0.476 236 I N -3.097 117.452 120.570 -0.035 0.000 2.957 236 I HA 0.409 4.579 4.170 0.000 0.000 0.310 236 I C -0.398 175.692 176.117 -0.044 0.000 1.063 236 I CA -1.033 60.244 61.300 -0.038 0.000 1.033 236 I CB 1.824 39.793 38.000 -0.053 0.000 1.230 236 I HN -0.105 nan 8.210 nan 0.000 0.447 237 R N 3.070 123.561 120.500 -0.015 0.000 2.248 237 R HA 0.397 4.737 4.340 0.000 0.000 0.337 237 R C 0.427 176.684 176.300 -0.072 0.000 1.106 237 R CA -0.227 55.865 56.100 -0.013 0.000 0.959 237 R CB 0.689 31.006 30.300 0.028 0.000 1.075 237 R HN 0.683 nan 8.270 nan 0.000 0.480 238 I N 0.366 120.858 120.570 -0.130 0.000 2.286 238 I HA -0.147 4.024 4.170 0.000 0.000 0.245 238 I C 0.815 176.782 176.117 -0.250 0.000 1.104 238 I CA 1.391 62.538 61.300 -0.255 0.000 1.397 238 I CB 0.111 37.899 38.000 -0.353 0.000 1.072 238 I HN 0.551 nan 8.210 nan 0.000 0.417 239 D N -2.194 118.169 120.400 -0.061 0.000 2.596 239 D HA 0.190 4.830 4.640 0.000 0.000 0.262 239 D C 0.178 176.539 176.300 0.102 0.000 1.210 239 D CA -0.632 53.414 54.000 0.076 0.000 0.873 239 D CB 1.273 42.155 40.800 0.136 0.000 1.408 239 D HN -0.169 nan 8.370 nan 0.000 0.441 240 F N 0.724 120.851 119.950 0.294 0.000 2.408 240 F HA 0.056 4.583 4.527 0.000 0.000 0.300 240 F C 2.381 178.268 175.800 0.145 0.000 1.090 240 F CA 1.293 59.417 58.000 0.206 0.000 1.427 240 F CB -0.179 38.915 39.000 0.156 0.000 1.070 240 F HN 0.496 nan 8.300 nan 0.000 0.549 241 G N -0.378 108.577 108.800 0.258 0.000 2.501 241 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 241 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 241 G C 1.226 176.205 174.900 0.131 0.000 1.114 241 G CA 0.614 45.813 45.100 0.165 0.000 0.757 241 G HN 0.405 nan 8.290 nan 0.000 0.559 242 E N -0.188 120.087 120.200 0.126 0.000 2.499 242 E HA 0.092 4.443 4.350 0.000 0.000 0.199 242 E C 1.749 178.411 176.600 0.104 0.000 1.016 242 E CA -0.009 56.452 56.400 0.102 0.000 0.933 242 E CB 0.326 30.078 29.700 0.087 0.000 1.050 242 E HN 0.778 nan 8.360 nan 0.000 0.462 243 E N 0.656 120.938 120.200 0.136 0.000 2.274 243 E HA -0.089 4.261 4.350 0.000 0.000 0.194 243 E C 1.622 178.304 176.600 0.136 0.000 0.996 243 E CA 0.955 57.446 56.400 0.150 0.000 0.840 243 E CB 0.066 29.907 29.700 0.236 0.000 0.772 243 E HN 0.152 nan 8.360 nan 0.000 0.491 244 A N 1.007 123.900 122.820 0.121 0.000 2.275 244 A HA 0.060 4.380 4.320 0.000 0.000 0.212 244 A C 0.039 177.677 177.584 0.091 0.000 1.201 244 A CA -0.095 52.004 52.037 0.103 0.000 0.843 244 A CB 0.026 19.082 19.000 0.093 0.000 0.873 244 A HN 0.134 nan 8.150 nan 0.000 0.492 245 D N 0.958 121.413 120.400 0.093 0.000 2.372 245 D HA 0.320 4.960 4.640 0.000 0.000 0.243 245 D C -0.192 176.151 176.300 0.072 0.000 1.121 245 D CA 0.224 54.278 54.000 0.090 0.000 0.898 245 D CB 0.727 41.585 40.800 0.096 0.000 1.202 245 D HN 0.109 nan 8.370 nan 0.000 0.428 246 E N 1.232 121.467 120.200 0.058 0.000 2.227 246 E HA 0.243 4.593 4.350 0.000 0.000 0.282 246 E C -0.035 176.587 176.600 0.037 0.000 1.015 246 E CA -0.857 55.560 56.400 0.028 0.000 0.823 246 E CB 1.342 31.034 29.700 -0.012 0.000 1.081 246 E HN 0.161 nan 8.360 nan 0.000 0.396 247 K N 1.063 121.482 120.400 0.030 0.000 2.207 247 K HA 0.815 5.136 4.320 0.000 0.000 0.255 247 K C 0.348 176.963 176.600 0.025 0.000 0.941 247 K CA -0.502 55.809 56.287 0.041 0.000 0.825 247 K CB 1.877 34.395 32.500 0.031 0.000 1.119 247 K HN 0.755 nan 8.250 nan 0.000 0.430 248 G N -0.063 108.766 108.800 0.048 0.000 2.452 248 G HA2 0.485 4.445 3.960 0.000 0.000 0.224 248 G HA3 0.485 4.445 3.960 0.000 0.000 0.224 248 G C -1.723 173.226 174.900 0.081 0.000 1.208 248 G CA -0.001 45.123 45.100 0.041 0.000 0.946 248 G HN 0.672 nan 8.290 nan 0.000 0.481 249 A N -1.606 121.264 122.820 0.082 0.000 2.443 249 A HA 0.926 5.246 4.320 0.000 0.000 0.278 249 A C -1.187 176.482 177.584 0.142 0.000 1.252 249 A CA -0.518 51.585 52.037 0.109 0.000 0.816 249 A CB 1.613 20.684 19.000 0.117 0.000 1.369 249 A HN 1.599 nan 8.150 nan 0.000 0.446 250 V N 0.149 120.163 119.914 0.167 0.000 2.604 250 V HA 0.503 4.623 4.120 0.000 0.000 0.305 250 V C -1.274 174.976 176.094 0.260 0.000 1.043 250 V CA -0.264 62.182 62.300 0.243 0.000 0.888 250 V CB 1.515 33.486 31.823 0.248 0.000 0.995 250 V HN 0.763 nan 8.190 nan 0.000 0.429 251 F N 5.713 125.738 119.950 0.125 0.000 2.388 251 F HA 0.757 5.284 4.527 0.000 0.000 0.358 251 F C -0.614 175.230 175.800 0.073 0.000 1.122 251 F CA -0.449 57.590 58.000 0.066 0.000 1.056 251 F CB 1.336 40.363 39.000 0.045 0.000 1.155 251 F HN 0.248 nan 8.300 nan 0.000 0.461 252 V N 5.709 125.267 119.914 -0.593 0.000 2.448 252 V HA 0.384 4.504 4.120 0.000 0.000 0.295 252 V C -0.711 174.914 176.094 -0.783 0.000 1.025 252 V CA -0.777 61.181 62.300 -0.569 0.000 0.859 252 V CB 1.573 33.008 31.823 -0.648 0.000 0.988 252 V HN 0.779 nan 8.190 nan 0.000 0.431 253 E N 4.536 124.408 120.200 -0.547 0.000 2.191 253 E HA 0.673 5.024 4.350 0.000 0.000 0.263 253 E C -1.634 174.851 176.600 -0.192 0.000 0.881 253 E CA -0.550 55.603 56.400 -0.412 0.000 0.757 253 E CB 1.461 30.996 29.700 -0.274 0.000 1.147 253 E HN 0.651 nan 8.360 nan 0.000 0.414 254 L N 3.044 124.155 121.223 -0.187 0.000 2.341 254 L HA 0.544 4.884 4.340 0.000 0.000 0.278 254 L C -0.683 176.223 176.870 0.059 0.000 1.005 254 L CA -1.056 53.747 54.840 -0.061 0.000 0.818 254 L CB 1.903 43.882 42.059 -0.133 0.000 1.259 254 L HN 0.244 nan 8.230 nan 0.000 0.418 255 K N 1.854 122.332 120.400 0.129 0.000 2.376 255 K HA 0.404 4.724 4.320 0.000 0.000 0.257 255 K C 0.625 177.325 176.600 0.168 0.000 0.939 255 K CA -0.845 55.538 56.287 0.159 0.000 0.809 255 K CB 2.172 34.726 32.500 0.090 0.000 1.121 255 K HN 0.529 nan 8.250 nan 0.000 0.425 256 R N 0.629 121.223 120.500 0.157 0.000 2.139 256 R HA -0.122 4.218 4.340 0.000 0.000 0.243 256 R C 1.922 178.232 176.300 0.017 0.000 1.145 256 R CA 1.961 58.070 56.100 0.016 0.000 0.976 256 R CB -0.375 29.866 30.300 -0.097 0.000 0.866 256 R HN 0.848 nan 8.270 nan 0.000 0.449 257 G N 0.275 109.095 108.800 0.035 0.000 2.985 257 G HA2 -0.009 3.951 3.960 0.000 0.000 0.209 257 G HA3 -0.009 3.951 3.960 0.000 0.000 0.209 257 G C 0.049 174.969 174.900 0.033 0.000 1.165 257 G CA -0.028 45.087 45.100 0.025 0.000 0.776 257 G HN 0.294 nan 8.290 nan 0.000 0.541 258 E N -0.686 119.542 120.200 0.047 0.000 2.454 258 E HA 0.314 4.664 4.350 0.000 0.000 0.279 258 E C -2.920 173.714 176.600 0.057 0.000 1.029 258 E CA -1.907 54.522 56.400 0.047 0.000 0.831 258 E CB 1.274 31.002 29.700 0.047 0.000 1.405 258 E HN -0.117 nan 8.360 nan 0.000 0.463 259 P HA 0.215 nan 4.420 nan 0.000 0.274 259 P C -2.512 174.833 177.300 0.075 0.000 1.231 259 P CA -1.066 62.073 63.100 0.065 0.000 0.790 259 P CB -0.331 31.405 31.700 0.061 0.000 0.951 260 P HA 0.336 nan 4.420 nan 0.000 0.276 260 P C -0.669 176.699 177.300 0.113 0.000 1.244 260 P CA -0.395 62.758 63.100 0.088 0.000 0.801 260 P CB 0.876 32.641 31.700 0.109 0.000 1.006 261 R N 0.674 121.231 120.500 0.095 0.000 2.888 261 R HA 0.843 5.183 4.340 0.000 0.000 0.264 261 R C -1.026 175.390 176.300 0.193 0.000 1.045 261 R CA -0.962 55.220 56.100 0.136 0.000 0.962 261 R CB 1.366 31.710 30.300 0.073 0.000 1.210 261 R HN 0.607 nan 8.270 nan 0.000 0.479 262 Y N -2.322 118.011 120.300 0.055 0.000 2.656 262 Y HA 0.580 5.130 4.550 0.000 0.000 0.334 262 Y C -1.873 174.113 175.900 0.143 0.000 1.179 262 Y CA -1.150 56.994 58.100 0.073 0.000 1.050 262 Y CB 1.949 40.464 38.460 0.092 0.000 1.308 262 Y HN 0.712 nan 8.280 nan 0.000 0.456 263 E N 1.895 122.267 120.200 0.287 0.000 2.292 263 E HA 0.455 4.805 4.350 0.000 0.000 0.272 263 E C -1.479 175.258 176.600 0.229 0.000 0.881 263 E CA -1.286 55.194 56.400 0.133 0.000 0.754 263 E CB 2.518 32.319 29.700 0.167 0.000 1.201 263 E HN 0.590 nan 8.360 nan 0.000 0.425 264 R N 2.015 122.565 120.500 0.083 0.000 2.340 264 R HA 0.358 4.698 4.340 0.000 0.000 0.300 264 R C -0.197 176.120 176.300 0.029 0.000 1.069 264 R CA -0.253 55.875 56.100 0.046 0.000 0.984 264 R CB 0.442 30.651 30.300 -0.152 0.000 1.003 264 R HN 0.386 nan 8.270 nan 0.000 0.459 265 I N 2.297 122.900 120.570 0.055 0.000 2.304 265 I HA 0.052 4.223 4.170 0.000 0.000 0.291 265 I C 0.091 176.211 176.117 0.004 0.000 1.018 265 I CA -0.530 60.785 61.300 0.025 0.000 1.260 265 I CB 1.015 39.043 38.000 0.047 0.000 1.390 265 I HN 0.431 nan 8.210 nan 0.000 0.475 266 D N 5.206 125.596 120.400 -0.017 0.000 2.351 266 D HA 0.329 4.969 4.640 0.000 0.000 0.251 266 D C 0.549 176.836 176.300 -0.022 0.000 1.137 266 D CA -0.048 53.939 54.000 -0.022 0.000 0.879 266 D CB 1.728 42.511 40.800 -0.029 0.000 1.181 266 D HN 0.631 nan 8.370 nan 0.000 0.448 267 A N 2.522 125.329 122.820 -0.022 0.000 2.390 267 A HA 0.185 4.505 4.320 0.000 0.000 0.232 267 A C 0.635 178.196 177.584 -0.037 0.000 1.233 267 A CA 0.527 52.543 52.037 -0.035 0.000 0.907 267 A CB -0.556 18.417 19.000 -0.044 0.000 0.967 267 A HN 1.034 nan 8.150 nan 0.000 0.512 268 S N 0.208 115.891 115.700 -0.028 0.000 3.247 268 S HA -0.116 4.355 4.470 0.000 0.000 0.341 268 S C -1.473 173.106 174.600 -0.034 0.000 0.924 268 S CA 0.455 58.637 58.200 -0.029 0.000 1.323 268 S CB -1.901 61.279 63.200 -0.033 0.000 0.918 268 S HN 0.569 nan 8.310 nan 0.000 0.523 269 P HA 0.481 nan 4.420 nan 0.000 0.293 269 P C 0.601 177.885 177.300 -0.026 0.000 1.304 269 P CA -1.061 62.024 63.100 -0.024 0.000 0.767 269 P CB 0.557 32.250 31.700 -0.012 0.000 1.247 270 L N 1.008 122.220 121.223 -0.018 0.000 2.461 270 L HA 0.207 4.547 4.340 0.000 0.000 0.272 270 L C -1.642 175.210 176.870 -0.030 0.000 1.197 270 L CA -1.576 53.221 54.840 -0.073 0.000 0.836 270 L CB -0.253 41.740 42.059 -0.110 0.000 1.105 270 L HN 0.317 nan 8.230 nan 0.000 0.477 271 P HA 0.277 nan 4.420 nan 0.000 0.276 271 P C -1.121 176.320 177.300 0.235 0.000 1.244 271 P CA -0.341 62.797 63.100 0.063 0.000 0.801 271 P CB 1.213 32.919 31.700 0.012 0.000 1.006 272 L N 1.165 122.605 121.223 0.361 0.000 2.362 272 L HA 0.585 4.925 4.340 0.000 0.000 0.271 272 L C 0.161 177.290 176.870 0.431 0.000 1.002 272 L CA -0.890 54.188 54.840 0.397 0.000 0.818 272 L CB 2.136 44.249 42.059 0.091 0.000 1.298 272 L HN 0.332 nan 8.230 nan 0.000 0.420 273 K N 0.744 121.361 120.400 0.362 0.000 2.482 273 K HA 0.479 4.799 4.320 0.000 0.000 0.251 273 K C -1.115 175.468 176.600 -0.030 0.000 0.936 273 K CA -0.308 55.992 56.287 0.021 0.000 0.791 273 K CB 2.089 34.301 32.500 -0.481 0.000 1.213 273 K HN 0.458 nan 8.250 nan 0.000 0.428 274 T N 4.542 119.011 114.554 -0.141 0.000 2.767 274 T HA 0.448 4.798 4.350 0.000 0.000 0.284 274 T C -0.430 173.936 174.700 -0.557 0.000 0.973 274 T CA -0.573 61.261 62.100 -0.444 0.000 0.996 274 T CB 0.257 68.811 68.868 -0.522 0.000 0.927 274 T HN 0.330 nan 8.240 nan 0.000 0.456 275 L N 3.752 124.617 121.223 -0.597 0.000 2.295 275 L HA 0.521 4.861 4.340 0.000 0.000 0.285 275 L C -0.865 175.646 176.870 -0.598 0.000 1.035 275 L CA -1.018 53.489 54.840 -0.556 0.000 0.806 275 L CB 0.683 42.504 42.059 -0.397 0.000 1.214 275 L HN 0.610 nan 8.230 nan 0.000 0.426 276 Y N 2.131 122.185 120.300 -0.410 0.000 2.360 276 Y HA 0.572 5.122 4.550 0.000 0.000 0.337 276 Y C -0.656 174.978 175.900 -0.444 0.000 1.039 276 Y CA -0.444 57.490 58.100 -0.276 0.000 1.109 276 Y CB 1.468 39.811 38.460 -0.196 0.000 1.201 276 Y HN 0.295 nan 8.280 nan 0.000 0.458 277 Y N 0.601 120.984 120.300 0.138 0.000 2.534 277 Y HA 0.281 4.832 4.550 0.000 0.000 0.345 277 Y C 0.864 176.837 175.900 0.122 0.000 1.031 277 Y CA -1.519 56.636 58.100 0.091 0.000 1.022 277 Y CB 2.221 40.706 38.460 0.042 0.000 1.292 277 Y HN 0.526 nan 8.280 nan 0.000 0.459 278 K N 1.684 122.230 120.400 0.244 0.000 2.001 278 K HA -0.044 4.276 4.320 0.000 0.000 0.208 278 K C -0.197 176.523 176.600 0.199 0.000 1.048 278 K CA 1.475 57.862 56.287 0.168 0.000 0.932 278 K CB 0.220 32.784 32.500 0.106 0.000 0.715 278 K HN 0.756 nan 8.250 nan 0.000 0.437 279 K N -0.466 120.038 120.400 0.173 0.000 2.509 279 K HA 0.295 4.615 4.320 0.000 0.000 0.266 279 K C -0.786 175.792 176.600 -0.036 0.000 0.987 279 K CA -0.881 55.480 56.287 0.123 0.000 0.868 279 K CB 1.412 33.954 32.500 0.070 0.000 1.421 279 K HN -0.186 nan 8.250 nan 0.000 0.444 280 I N 3.669 124.113 120.570 -0.212 0.000 2.276 280 I HA 0.118 4.288 4.170 0.000 0.000 0.290 280 I C -0.530 175.447 176.117 -0.234 0.000 1.109 280 I CA -0.255 60.825 61.300 -0.366 0.000 1.229 280 I CB -0.417 37.231 38.000 -0.587 0.000 1.452 280 I HN 0.747 nan 8.210 nan 0.000 0.497 281 D N 3.084 123.377 120.400 -0.179 0.000 2.487 281 D HA 0.267 4.907 4.640 0.000 0.000 0.262 281 D C 1.090 177.312 176.300 -0.130 0.000 1.130 281 D CA -0.606 53.322 54.000 -0.120 0.000 1.038 281 D CB 0.448 41.209 40.800 -0.065 0.000 1.142 281 D HN 0.235 nan 8.370 nan 0.000 0.575 282 T N -0.508 113.993 114.554 -0.088 0.000 2.624 282 T HA -0.273 4.077 4.350 0.000 0.000 0.268 282 T C 1.814 176.468 174.700 -0.076 0.000 1.041 282 T CA 2.404 64.458 62.100 -0.076 0.000 1.159 282 T CB -0.557 68.282 68.868 -0.048 0.000 0.863 282 T HN 0.532 nan 8.240 nan 0.000 0.434 283 S N 0.970 116.635 115.700 -0.058 0.000 2.370 283 S HA -0.141 4.329 4.470 0.000 0.000 0.226 283 S C 2.362 176.925 174.600 -0.063 0.000 1.033 283 S CA 1.540 59.718 58.200 -0.038 0.000 1.011 283 S CB -0.629 62.565 63.200 -0.010 0.000 0.852 283 S HN 0.558 nan 8.310 nan 0.000 0.457 284 A N 1.661 124.392 122.820 -0.148 0.000 1.858 284 A HA 0.022 4.343 4.320 0.000 0.000 0.216 284 A C 2.261 179.624 177.584 -0.368 0.000 1.190 284 A CA 1.632 53.441 52.037 -0.380 0.000 0.617 284 A CB -1.060 17.561 19.000 -0.632 0.000 0.827 284 A HN 0.578 nan 8.150 nan 0.000 0.443 285 L N -0.464 120.594 121.223 -0.275 0.000 2.021 285 L HA -0.301 4.039 4.340 0.000 0.000 0.215 285 L C 2.731 179.535 176.870 -0.110 0.000 1.074 285 L CA 2.295 57.019 54.840 -0.194 0.000 0.760 285 L CB -0.487 41.486 42.059 -0.144 0.000 0.889 285 L HN 0.498 nan 8.230 nan 0.000 0.433 286 K N -0.368 119.988 120.400 -0.074 0.000 2.057 286 K HA -0.205 4.116 4.320 0.000 0.000 0.206 286 K C 2.415 179.023 176.600 0.013 0.000 1.050 286 K CA 1.671 57.943 56.287 -0.024 0.000 0.935 286 K CB -0.088 32.404 32.500 -0.014 0.000 0.715 286 K HN 0.226 nan 8.250 nan 0.000 0.439 287 S N 0.695 116.410 115.700 0.025 0.000 2.368 287 S HA -0.137 4.333 4.470 0.000 0.000 0.225 287 S C 1.981 176.668 174.600 0.145 0.000 1.030 287 S CA 1.230 59.493 58.200 0.105 0.000 0.999 287 S CB -0.300 63.003 63.200 0.171 0.000 0.844 287 S HN 0.351 nan 8.310 nan 0.000 0.459 288 I N 0.973 121.587 120.570 0.073 0.000 2.163 288 I HA -0.113 4.057 4.170 0.000 0.000 0.240 288 I C 2.984 179.163 176.117 0.104 0.000 1.081 288 I CA 1.297 62.648 61.300 0.085 0.000 1.353 288 I CB -0.355 37.615 38.000 -0.051 0.000 1.054 288 I HN 0.221 nan 8.210 nan 0.000 0.407 289 R N 0.656 121.181 120.500 0.042 0.000 2.091 289 R HA -0.177 4.163 4.340 0.000 0.000 0.238 289 R C 1.821 178.158 176.300 0.061 0.000 1.136 289 R CA 1.689 57.812 56.100 0.039 0.000 0.959 289 R CB -0.325 29.979 30.300 0.007 0.000 0.856 289 R HN 0.369 nan 8.270 nan 0.000 0.437 290 D N -0.411 120.033 120.400 0.074 0.000 2.194 290 D HA -0.116 4.524 4.640 0.000 0.000 0.204 290 D C 1.473 177.822 176.300 0.081 0.000 0.964 290 D CA 0.736 54.775 54.000 0.064 0.000 0.846 290 D CB -0.102 40.733 40.800 0.059 0.000 0.962 290 D HN 0.109 nan 8.370 nan 0.000 0.490 291 F N 1.152 121.116 119.950 0.024 0.000 2.113 291 F HA -0.178 4.350 4.527 0.000 0.000 0.297 291 F C 2.206 178.040 175.800 0.056 0.000 1.103 291 F CA 1.136 59.151 58.000 0.024 0.000 1.248 291 F CB -0.202 38.789 39.000 -0.014 0.000 0.999 291 F HN -0.059 nan 8.300 nan 0.000 0.475 292 C N 0.706 120.115 119.300 0.183 0.000 2.440 292 C HA -0.105 4.355 4.460 0.000 0.000 0.278 292 C C 2.813 177.816 174.990 0.021 0.000 1.295 292 C CA 1.031 60.129 59.018 0.133 0.000 1.738 292 C CB -1.371 26.462 27.740 0.155 0.000 1.987 292 C HN 0.484 nan 8.230 nan 0.000 0.492 293 R N 1.112 121.612 120.500 -0.001 0.000 2.105 293 R HA -0.126 4.214 4.340 0.000 0.000 0.239 293 R C 1.126 177.393 176.300 -0.054 0.000 1.135 293 R CA 1.794 57.883 56.100 -0.017 0.000 0.967 293 R CB -0.206 30.088 30.300 -0.010 0.000 0.861 293 R HN 0.662 nan 8.270 nan 0.000 0.442 294 N N -1.479 117.159 118.700 -0.104 0.000 2.205 294 N HA 0.036 4.776 4.740 0.000 0.000 0.201 294 N C -0.896 174.514 175.510 -0.165 0.000 1.128 294 N CA -0.358 52.615 53.050 -0.128 0.000 0.867 294 N CB 0.525 38.940 38.487 -0.121 0.000 0.996 294 N HN -0.004 nan 8.380 nan 0.000 0.503 295 F N 3.306 123.016 119.950 -0.401 0.000 2.411 295 F HA 0.368 4.895 4.527 0.000 0.000 0.355 295 F C -2.014 173.653 175.800 -0.221 0.000 1.117 295 F CA -2.697 55.062 58.000 -0.402 0.000 1.139 295 F CB 1.175 39.812 39.000 -0.605 0.000 1.120 295 F HN -0.040 nan 8.300 nan 0.000 0.493 296 P HA 0.273 nan 4.420 nan 0.000 0.228 296 P C -0.139 176.731 177.300 -0.718 0.000 1.764 296 P CA 0.307 63.073 63.100 -0.556 0.000 0.929 296 P CB 0.174 31.620 31.700 -0.424 0.000 1.675 297 G N -0.394 107.882 108.800 -0.874 0.000 2.846 297 G HA2 0.491 4.451 3.960 0.000 0.000 0.299 297 G HA3 0.491 4.451 3.960 0.000 0.000 0.299 297 G C -1.873 172.773 174.900 -0.424 0.000 1.242 297 G CA -0.480 44.177 45.100 -0.737 0.000 0.800 297 G HN -0.058 nan 8.290 nan 0.000 0.538 298 Y N -0.969 119.502 120.300 0.286 0.000 2.420 298 Y HA 0.668 5.218 4.550 0.000 0.000 0.334 298 Y C 0.225 176.363 175.900 0.396 0.000 1.094 298 Y CA -0.910 57.334 58.100 0.239 0.000 1.126 298 Y CB 2.324 40.776 38.460 -0.014 0.000 1.217 298 Y HN 0.257 nan 8.280 nan 0.000 0.462 299 V N 2.970 123.117 119.914 0.389 0.000 2.735 299 V HA 0.570 4.690 4.120 0.000 0.000 0.310 299 V C -0.594 175.436 176.094 -0.106 0.000 1.061 299 V CA -1.223 61.199 62.300 0.203 0.000 0.913 299 V CB 2.021 33.941 31.823 0.160 0.000 1.005 299 V HN 0.741 nan 8.190 nan 0.000 0.428 300 R N 2.413 122.629 120.500 -0.474 0.000 2.589 300 R HA 0.822 5.163 4.340 0.000 0.000 0.293 300 R C -1.832 174.179 176.300 -0.481 0.000 0.963 300 R CA -0.445 55.192 56.100 -0.771 0.000 0.905 300 R CB 2.078 31.418 30.300 -1.601 0.000 1.144 300 R HN 0.531 nan 8.270 nan 0.000 0.459 301 V N 4.887 124.608 119.914 -0.321 0.000 2.409 301 V HA 0.364 4.484 4.120 0.000 0.000 0.291 301 V C -0.634 175.387 176.094 -0.121 0.000 1.020 301 V CA -0.711 61.483 62.300 -0.177 0.000 0.848 301 V CB 1.809 33.603 31.823 -0.048 0.000 0.990 301 V HN 0.525 nan 8.190 nan 0.000 0.430 302 V N 6.735 126.546 119.914 -0.172 0.000 2.417 302 V HA 0.602 4.722 4.120 0.000 0.000 0.291 302 V C -0.721 175.476 176.094 0.172 0.000 1.024 302 V CA -0.589 61.670 62.300 -0.067 0.000 0.861 302 V CB 1.319 33.038 31.823 -0.173 0.000 0.985 302 V HN 0.879 nan 8.190 nan 0.000 0.436 303 Y N 1.388 121.709 120.300 0.037 0.000 2.588 303 Y HA 0.670 5.220 4.550 0.000 0.000 0.343 303 Y C 0.425 176.358 175.900 0.056 0.000 1.065 303 Y CA -0.984 57.165 58.100 0.082 0.000 1.038 303 Y CB 1.855 40.352 38.460 0.062 0.000 1.297 303 Y HN 0.499 nan 8.280 nan 0.000 0.467 304 E N 0.987 121.237 120.200 0.082 0.000 2.121 304 E HA 0.087 4.438 4.350 0.000 0.000 0.194 304 E C -0.474 176.119 176.600 -0.012 0.000 0.940 304 E CA 0.218 56.603 56.400 -0.024 0.000 0.884 304 E CB 0.256 29.980 29.700 0.040 0.000 0.874 304 E HN 0.844 nan 8.360 nan 0.000 0.471 305 E N 1.098 121.368 120.200 0.118 0.000 2.318 305 E HA 0.211 4.561 4.350 0.000 0.000 0.265 305 E C -0.867 175.869 176.600 0.227 0.000 1.069 305 E CA -0.520 55.948 56.400 0.112 0.000 0.893 305 E CB 1.020 30.773 29.700 0.087 0.000 1.076 305 E HN -0.023 nan 8.360 nan 0.000 0.414 306 D N 0.205 120.705 120.400 0.167 0.000 2.210 306 D HA 0.052 4.692 4.640 0.000 0.000 0.249 306 D C 0.507 176.879 176.300 0.120 0.000 1.062 306 D CA -0.076 54.063 54.000 0.232 0.000 0.891 306 D CB 1.792 42.685 40.800 0.154 0.000 1.186 306 D HN 0.337 nan 8.370 nan 0.000 0.432 307 S N 2.027 117.768 115.700 0.070 0.000 2.356 307 S HA 0.309 4.779 4.470 0.000 0.000 0.219 307 S C 1.111 175.713 174.600 0.004 0.000 1.036 307 S CA 1.532 59.730 58.200 -0.003 0.000 0.965 307 S CB -0.353 62.801 63.200 -0.077 0.000 0.864 307 S HN 0.815 nan 8.310 nan 0.000 0.471 308 G N 0.561 109.367 108.800 0.010 0.000 2.130 308 G HA2 -0.035 3.925 3.960 0.000 0.000 0.151 308 G HA3 -0.035 3.925 3.960 0.000 0.000 0.151 308 G C -1.046 173.851 174.900 -0.005 0.000 1.173 308 G CA -0.441 44.666 45.100 0.011 0.000 1.278 308 G HN 0.498 nan 8.290 nan 0.000 0.479 309 I N 2.570 123.131 120.570 -0.014 0.000 2.752 309 I HA 0.367 4.537 4.170 0.000 0.000 0.286 309 I C 0.738 176.827 176.117 -0.047 0.000 1.180 309 I CA 0.239 61.525 61.300 -0.023 0.000 1.404 309 I CB -0.201 37.786 38.000 -0.020 0.000 1.389 309 I HN 0.438 nan 8.210 nan 0.000 0.549 316 E N 0.416 120.615 120.200 -0.000 0.000 2.216 316 E HA 0.454 4.804 4.350 0.000 0.000 0.192 316 E C 1.003 177.608 176.600 0.009 0.000 0.988 316 E CA 0.948 57.348 56.400 0.000 0.000 0.834 316 E CB -0.200 29.494 29.700 -0.009 0.000 0.772 316 E HN 0.592 nan 8.360 nan 0.000 0.479 317 I N 1.327 121.905 120.570 0.013 0.000 2.390 317 I HA 0.240 4.410 4.170 0.000 0.000 0.283 317 I C -0.427 175.715 176.117 0.041 0.000 1.016 317 I CA -0.693 60.623 61.300 0.026 0.000 1.151 317 I CB 2.029 40.044 38.000 0.025 0.000 1.293 317 I HN -0.082 nan 8.210 nan 0.000 0.458 318 D N 3.056 123.486 120.400 0.050 0.000 2.310 318 D HA -0.121 4.519 4.640 0.000 0.000 0.212 318 D C 1.499 177.864 176.300 0.108 0.000 0.965 318 D CA 1.133 55.175 54.000 0.069 0.000 0.879 318 D CB 0.163 40.999 40.800 0.061 0.000 0.921 318 D HN 0.446 nan 8.370 nan 0.000 0.510 319 N N -0.068 118.697 118.700 0.108 0.000 2.388 319 N HA -0.019 4.721 4.740 0.000 0.000 0.176 319 N C -0.062 175.545 175.510 0.163 0.000 1.062 319 N CA -0.113 53.030 53.050 0.156 0.000 0.895 319 N CB 0.299 38.860 38.487 0.123 0.000 1.018 319 N HN 0.085 nan 8.380 nan 0.000 0.456 320 L N 1.863 123.137 121.223 0.086 0.000 2.261 320 L HA 0.214 4.554 4.340 0.000 0.000 0.289 320 L C 0.933 177.784 176.870 -0.031 0.000 1.059 320 L CA -0.096 54.759 54.840 0.025 0.000 0.816 320 L CB 1.001 43.063 42.059 0.005 0.000 1.191 320 L HN -0.006 nan 8.230 nan 0.000 0.431 321 V N 1.526 121.358 119.914 -0.136 0.000 3.431 321 V HA 0.394 4.515 4.120 0.000 0.000 0.253 321 V C 0.653 176.595 176.094 -0.254 0.000 1.184 321 V CA 0.116 62.267 62.300 -0.249 0.000 1.104 321 V CB -0.549 30.870 31.823 -0.673 0.000 0.799 321 V HN 0.729 nan 8.190 nan 0.000 0.462 322 K N 0.408 120.633 120.400 -0.293 0.000 2.535 322 K HA 0.688 5.009 4.320 0.000 0.000 0.251 322 K C -1.715 174.768 176.600 -0.195 0.000 0.942 322 K CA -0.671 55.480 56.287 -0.227 0.000 0.798 322 K CB 2.413 34.728 32.500 -0.308 0.000 1.267 322 K HN 0.299 nan 8.250 nan 0.000 0.434 323 I N 3.359 123.877 120.570 -0.086 0.000 2.411 323 I HA 0.309 4.479 4.170 0.000 0.000 0.284 323 I C -0.213 175.896 176.117 -0.013 0.000 1.012 323 I CA -0.543 60.739 61.300 -0.030 0.000 1.119 323 I CB 1.803 39.828 38.000 0.042 0.000 1.261 323 I HN 0.583 nan 8.210 nan 0.000 0.448 324 E N 0.000 120.170 120.200 -0.050 0.000 2.725 324 E HA 0.000 4.350 4.350 0.000 0.000 0.291 324 E CA 0.000 56.352 56.400 -0.079 0.000 0.976 324 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 324 E HN 0.000 nan 8.360 nan 0.000 0.440