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 2hmp_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC F 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.697 174.700 -0.005 0.000 1.109 5 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 5 T CB 0.000 68.813 68.868 -0.091 0.000 0.612 6 T N -0.234 114.338 114.554 0.030 0.000 2.823 6 T HA 0.855 5.208 4.350 0.005 0.000 0.279 6 T C 0.143 174.980 174.700 0.229 0.000 0.998 6 T CA -0.825 61.351 62.100 0.127 0.000 0.994 6 T CB 1.750 70.690 68.868 0.120 0.000 0.960 6 T HN 0.970 nan 8.240 nan 0.000 0.448 7 A N 3.487 126.429 122.820 0.204 0.000 2.293 7 A HA 0.765 5.088 4.320 0.005 0.000 0.302 7 A C -0.057 177.667 177.584 0.234 0.000 1.119 7 A CA -0.980 51.175 52.037 0.196 0.000 0.823 7 A CB 0.325 19.524 19.000 0.332 0.000 1.097 7 A HN 0.926 nan 8.150 nan 0.000 0.491 8 L N 1.234 122.564 121.223 0.177 0.000 2.344 8 L HA 0.622 4.966 4.340 0.005 0.000 0.272 8 L C -0.809 176.134 176.870 0.122 0.000 1.035 8 L CA -0.916 54.005 54.840 0.136 0.000 0.807 8 L CB 1.721 43.831 42.059 0.085 0.000 1.237 8 L HN 0.379 nan 8.230 nan 0.000 0.442 9 V N 0.945 120.906 119.914 0.078 0.000 2.443 9 V HA 0.324 4.447 4.120 0.005 0.000 0.293 9 V C -0.707 175.466 176.094 0.131 0.000 1.021 9 V CA -0.476 61.814 62.300 -0.017 0.000 0.848 9 V CB 1.644 33.194 31.823 -0.455 0.000 0.998 9 V HN 0.833 nan 8.190 nan 0.000 0.424 10 C N 3.348 122.699 119.300 0.085 0.000 2.316 10 C HA 0.510 4.973 4.460 0.005 0.000 0.324 10 C C -0.094 174.980 174.990 0.139 0.000 1.226 10 C CA -0.710 58.379 59.018 0.119 0.000 1.450 10 C CB 0.732 28.492 27.740 0.032 0.000 2.123 10 C HN 0.909 nan 8.230 nan 0.000 0.454 11 D N 2.807 123.322 120.400 0.192 0.000 2.467 11 D HA 0.187 4.830 4.640 0.005 0.000 0.220 11 D C -0.242 176.107 176.300 0.081 0.000 1.103 11 D CA 0.022 54.111 54.000 0.149 0.000 0.886 11 D CB 0.185 41.113 40.800 0.213 0.000 1.025 11 D HN 0.546 nan 8.370 nan 0.000 0.514 12 N N 2.215 120.963 118.700 0.080 0.000 2.408 12 N HA 0.527 5.270 4.740 0.005 0.000 0.257 12 N C 0.136 175.638 175.510 -0.012 0.000 1.064 12 N CA -0.409 52.648 53.050 0.011 0.000 0.952 12 N CB 1.632 40.148 38.487 0.050 0.000 1.093 12 N HN 0.403 nan 8.380 nan 0.000 0.490 13 G N -0.045 108.726 108.800 -0.048 0.000 2.537 13 G HA2 0.207 4.170 3.960 0.005 0.000 0.323 13 G HA3 0.207 4.170 3.960 0.005 0.000 0.323 13 G C 0.526 175.403 174.900 -0.039 0.000 1.207 13 G CA -0.586 44.496 45.100 -0.031 0.000 0.976 13 G HN 0.463 nan 8.290 nan 0.000 0.487 14 S N -0.181 115.507 115.700 -0.020 0.000 2.370 14 S HA -0.105 4.368 4.470 0.005 0.000 0.226 14 S C 2.270 176.900 174.600 0.050 0.000 1.033 14 S CA 1.751 59.945 58.200 -0.009 0.000 1.011 14 S CB -0.202 62.974 63.200 -0.040 0.000 0.852 14 S HN 0.813 nan 8.310 nan 0.000 0.457 15 G N -0.240 108.577 108.800 0.028 0.000 2.651 15 G HA2 0.420 4.383 3.960 0.005 0.000 0.207 15 G HA3 0.420 4.383 3.960 0.005 0.000 0.207 15 G C 0.221 175.135 174.900 0.023 0.000 1.131 15 G CA -0.120 45.029 45.100 0.081 0.000 0.816 15 G HN 0.333 nan 8.290 nan 0.000 0.534 16 L N 1.096 122.290 121.223 -0.049 0.000 2.408 16 L HA 0.492 4.835 4.340 0.005 0.000 0.268 16 L C -0.906 175.827 176.870 -0.229 0.000 0.986 16 L CA -1.022 53.738 54.840 -0.134 0.000 0.820 16 L CB 2.989 45.007 42.059 -0.069 0.000 1.303 16 L HN -0.226 nan 8.230 nan 0.000 0.411 17 V N 2.405 122.023 119.914 -0.493 0.000 2.465 17 V HA 0.323 4.447 4.120 0.005 0.000 0.279 17 V C -0.210 175.639 176.094 -0.409 0.000 1.045 17 V CA -0.563 61.410 62.300 -0.546 0.000 0.938 17 V CB 1.381 32.565 31.823 -1.065 0.000 0.986 17 V HN 0.572 nan 8.190 nan 0.000 0.467 18 K N 3.683 123.973 120.400 -0.183 0.000 2.394 18 K HA 0.817 5.140 4.320 0.005 0.000 0.260 18 K C -0.480 176.072 176.600 -0.080 0.000 0.967 18 K CA 0.033 56.215 56.287 -0.174 0.000 0.855 18 K CB 1.931 34.394 32.500 -0.061 0.000 1.101 18 K HN 0.892 nan 8.250 nan 0.000 0.433 19 A N 1.565 124.254 122.820 -0.219 0.000 2.498 19 A HA 0.951 5.274 4.320 0.005 0.000 0.298 19 A C -0.441 177.017 177.584 -0.211 0.000 1.075 19 A CA -0.197 51.817 52.037 -0.038 0.000 0.714 19 A CB 1.778 20.755 19.000 -0.037 0.000 1.299 19 A HN 0.708 nan 8.150 nan 0.000 0.407 20 G N -0.595 108.217 108.800 0.019 0.000 2.348 20 G HA2 0.537 4.500 3.960 0.005 0.000 0.296 20 G HA3 0.537 4.500 3.960 0.005 0.000 0.296 20 G C -1.875 172.945 174.900 -0.135 0.000 1.258 20 G CA -0.615 44.344 45.100 -0.236 0.000 0.868 20 G HN 0.636 nan 8.290 nan 0.000 0.488 21 F N 1.537 121.700 119.950 0.355 0.000 2.436 21 F HA 0.718 5.247 4.527 0.004 0.000 0.340 21 F C 0.975 176.905 175.800 0.217 0.000 1.113 21 F CA -0.500 57.622 58.000 0.204 0.000 1.022 21 F CB 1.794 40.858 39.000 0.106 0.000 1.128 21 F HN 0.678 nan 8.300 nan 0.000 0.466 22 A N 1.930 124.906 122.820 0.259 0.000 2.540 22 A HA 0.428 4.751 4.320 0.005 0.000 0.239 22 A C 1.290 178.953 177.584 0.131 0.000 1.061 22 A CA 0.905 52.993 52.037 0.086 0.000 0.758 22 A CB -0.696 18.358 19.000 0.089 0.000 0.991 22 A HN 1.641 nan 8.150 nan 0.000 0.502 23 G N 1.988 110.830 108.800 0.070 0.000 2.254 23 G HA2 -0.183 3.781 3.960 0.005 0.000 0.225 23 G HA3 -0.183 3.781 3.960 0.005 0.000 0.225 23 G C 0.006 174.992 174.900 0.144 0.000 1.003 23 G CA 0.299 45.453 45.100 0.090 0.000 0.622 23 G HN 0.815 nan 8.290 nan 0.000 0.507 24 D N 1.098 121.652 120.400 0.256 0.000 2.362 24 D HA 0.436 5.079 4.640 0.005 0.000 0.242 24 D C 1.364 177.868 176.300 0.340 0.000 1.132 24 D CA 0.330 54.509 54.000 0.298 0.000 0.907 24 D CB 0.910 41.934 40.800 0.374 0.000 1.195 24 D HN 0.370 nan 8.370 nan 0.000 0.429 25 D N -0.412 120.123 120.400 0.225 0.000 2.347 25 D HA 0.155 4.798 4.640 0.005 0.000 0.213 25 D C -0.072 176.361 176.300 0.221 0.000 0.985 25 D CA -0.035 54.089 54.000 0.207 0.000 0.879 25 D CB 0.197 41.067 40.800 0.116 0.000 0.919 25 D HN 0.287 nan 8.370 nan 0.000 0.526 26 A N -0.120 122.744 122.820 0.073 0.000 2.594 26 A HA 0.609 4.933 4.320 0.005 0.000 0.295 26 A C -2.906 174.055 177.584 -1.039 0.000 1.071 26 A CA -1.555 50.281 52.037 -0.335 0.000 0.685 26 A CB 1.177 20.024 19.000 -0.254 0.000 1.285 26 A HN -0.086 nan 8.150 nan 0.000 0.405 27 P HA 0.161 nan 4.420 nan 0.000 0.268 27 P C 0.247 177.042 177.300 -0.841 0.000 1.205 27 P CA -0.144 61.894 63.100 -1.771 0.000 0.771 27 P CB 0.605 31.298 31.700 -1.678 0.000 0.858 28 R N 1.372 121.522 120.500 -0.585 0.000 2.148 28 R HA 0.146 4.489 4.340 0.005 0.000 0.223 28 R C 0.695 176.831 176.300 -0.273 0.000 1.088 28 R CA 0.735 56.636 56.100 -0.331 0.000 0.985 28 R CB -0.369 29.771 30.300 -0.266 0.000 0.880 28 R HN 0.570 nan 8.270 nan 0.000 0.451 29 A N 0.559 123.197 122.820 -0.303 0.000 2.398 29 A HA 0.588 4.911 4.320 0.005 0.000 0.301 29 A C -1.068 176.450 177.584 -0.109 0.000 1.041 29 A CA -0.528 51.436 52.037 -0.121 0.000 0.711 29 A CB 2.083 21.074 19.000 -0.015 0.000 1.240 29 A HN -0.068 nan 8.150 nan 0.000 0.420 30 V N 3.105 123.014 119.914 -0.009 0.000 2.569 30 V HA 0.762 4.885 4.120 0.005 0.000 0.301 30 V C -0.968 175.200 176.094 0.124 0.000 1.044 30 V CA -0.382 61.891 62.300 -0.045 0.000 0.874 30 V CB 0.905 32.679 31.823 -0.081 0.000 1.002 30 V HN 1.088 nan 8.190 nan 0.000 0.424 31 F N 3.533 123.469 119.950 -0.023 0.000 2.668 31 F HA 0.877 5.407 4.527 0.005 0.000 0.309 31 F C -3.271 172.523 175.800 -0.010 0.000 1.117 31 F CA -3.054 54.944 58.000 -0.005 0.000 0.951 31 F CB 1.430 40.442 39.000 0.021 0.000 1.323 31 F HN 0.235 nan 8.300 nan 0.000 0.451 32 P HA 0.074 nan 4.420 nan 0.000 0.268 32 P C -0.300 176.985 177.300 -0.026 0.000 1.204 32 P CA 0.024 63.137 63.100 0.022 0.000 0.768 32 P CB 1.090 32.813 31.700 0.039 0.000 0.842 33 S N 3.958 119.590 115.700 -0.113 0.000 4.120 33 S HA 0.304 4.778 4.470 0.005 0.000 0.196 33 S C -0.207 174.270 174.600 -0.204 0.000 1.447 33 S CA -0.360 57.757 58.200 -0.138 0.000 0.939 33 S CB -1.632 61.496 63.200 -0.119 0.000 1.496 33 S HN 0.230 nan 8.310 nan 0.000 0.460 34 I N 2.689 123.125 120.570 -0.223 0.000 2.569 34 I HA 0.420 4.593 4.170 0.005 0.000 0.290 34 I C -0.964 175.028 176.117 -0.208 0.000 1.088 34 I CA -0.941 60.130 61.300 -0.380 0.000 1.047 34 I CB 2.434 40.177 38.000 -0.429 0.000 1.237 34 I HN 0.022 nan 8.210 nan 0.000 0.421 35 V N 4.370 124.169 119.914 -0.193 0.000 2.409 35 V HA 0.646 4.769 4.120 0.005 0.000 0.291 35 V C 0.342 176.392 176.094 -0.074 0.000 1.020 35 V CA -0.497 61.741 62.300 -0.104 0.000 0.848 35 V CB 1.656 33.431 31.823 -0.080 0.000 0.990 35 V HN 0.888 nan 8.190 nan 0.000 0.430 36 G N 4.429 113.221 108.800 -0.013 0.000 2.372 36 G HA2 0.722 4.685 3.960 0.005 0.000 0.323 36 G HA3 0.722 4.685 3.960 0.005 0.000 0.323 36 G C -0.644 174.316 174.900 0.100 0.000 1.152 36 G CA -0.675 44.444 45.100 0.031 0.000 0.906 36 G HN 0.625 nan 8.290 nan 0.000 0.460 37 R N 2.558 123.099 120.500 0.068 0.000 2.740 37 R HA 0.452 4.796 4.340 0.005 0.000 0.282 37 R C -2.536 173.811 176.300 0.077 0.000 0.969 37 R CA -1.889 54.256 56.100 0.076 0.000 0.918 37 R CB 2.543 32.861 30.300 0.031 0.000 1.175 37 R HN 0.346 nan 8.270 nan 0.000 0.464 38 P HA -0.081 nan 4.420 nan 0.000 0.263 38 P C -0.443 176.880 177.300 0.038 0.000 1.175 38 P CA 0.406 63.548 63.100 0.070 0.000 0.761 38 P CB 0.624 32.366 31.700 0.071 0.000 0.794 52 S N -0.249 115.266 115.700 -0.309 0.000 2.546 52 S HA 0.676 5.149 4.470 0.005 0.000 0.272 52 S C -1.669 172.656 174.600 -0.457 0.000 1.140 52 S CA -0.635 57.420 58.200 -0.241 0.000 0.920 52 S CB 1.743 64.867 63.200 -0.127 0.000 1.083 52 S HN 0.147 nan 8.310 nan 0.000 0.476 53 Y N 0.733 121.001 120.300 -0.054 0.000 2.485 53 Y HA 0.757 5.310 4.550 0.005 0.000 0.345 53 Y C -0.165 175.650 175.900 -0.141 0.000 0.998 53 Y CA -1.036 57.016 58.100 -0.080 0.000 1.059 53 Y CB 2.130 40.549 38.460 -0.069 0.000 1.234 53 Y HN 0.646 nan 8.280 nan 0.000 0.461 54 V N 1.612 121.458 119.914 -0.113 0.000 2.735 54 V HA 0.802 4.926 4.120 0.005 0.000 0.310 54 V C 0.444 176.306 176.094 -0.387 0.000 1.061 54 V CA -0.199 61.918 62.300 -0.305 0.000 0.913 54 V CB 1.146 32.675 31.823 -0.489 0.000 1.005 54 V HN 1.104 nan 8.190 nan 0.000 0.428 55 G N 3.609 112.310 108.800 -0.165 0.000 2.527 55 G HA2 -0.258 3.705 3.960 0.005 0.000 0.268 55 G HA3 -0.258 3.705 3.960 0.005 0.000 0.268 55 G C 0.510 175.401 174.900 -0.015 0.000 1.175 55 G CA 0.583 45.684 45.100 0.001 0.000 0.962 55 G HN 0.634 nan 8.290 nan 0.000 0.560 56 D N 0.426 120.835 120.400 0.015 0.000 2.133 56 D HA -0.079 4.564 4.640 0.005 0.000 0.195 56 D C 2.097 178.388 176.300 -0.016 0.000 0.997 56 D CA 1.652 55.663 54.000 0.017 0.000 0.840 56 D CB -0.273 40.547 40.800 0.033 0.000 0.947 56 D HN 0.620 nan 8.370 nan 0.000 0.452 57 E N 0.334 120.520 120.200 -0.023 0.000 2.072 57 E HA -0.127 4.226 4.350 0.005 0.000 0.191 57 E C 2.071 178.618 176.600 -0.088 0.000 0.985 57 E CA 0.823 57.204 56.400 -0.031 0.000 0.801 57 E CB 0.034 29.762 29.700 0.047 0.000 0.750 57 E HN 0.157 nan 8.360 nan 0.000 0.452 58 A N 0.789 123.580 122.820 -0.049 0.000 1.908 58 A HA -0.285 4.038 4.320 0.005 0.000 0.218 58 A C 2.079 179.611 177.584 -0.088 0.000 1.181 58 A CA 1.922 53.924 52.037 -0.059 0.000 0.627 58 A CB -0.593 18.386 19.000 -0.036 0.000 0.818 58 A HN 0.244 nan 8.150 nan 0.000 0.445 59 Q N 0.508 120.268 119.800 -0.067 0.000 2.016 59 Q HA -0.132 4.211 4.340 0.005 0.000 0.200 59 Q C 2.242 178.211 176.000 -0.052 0.000 0.978 59 Q CA 2.448 58.221 55.803 -0.050 0.000 0.833 59 Q CB -0.378 28.346 28.738 -0.024 0.000 0.895 59 Q HN 0.745 nan 8.270 nan 0.000 0.427 60 S N -0.973 114.693 115.700 -0.058 0.000 2.555 60 S HA -0.015 4.459 4.470 0.005 0.000 0.230 60 S C 1.040 175.584 174.600 -0.093 0.000 0.978 60 S CA 0.602 58.766 58.200 -0.059 0.000 0.934 60 S CB 0.000 63.172 63.200 -0.046 0.000 0.766 60 S HN 0.278 nan 8.310 nan 0.000 0.533 61 K N 0.643 120.959 120.400 -0.140 0.000 2.618 61 K HA 0.299 4.622 4.320 0.005 0.000 0.207 61 K C 1.576 178.093 176.600 -0.138 0.000 1.058 61 K CA -0.344 55.832 56.287 -0.185 0.000 1.086 61 K CB 0.231 32.511 32.500 -0.366 0.000 0.827 61 K HN 0.291 nan 8.250 nan 0.000 0.481 62 R N 0.905 121.352 120.500 -0.087 0.000 2.117 62 R HA -0.154 4.189 4.340 0.005 0.000 0.243 62 R C 1.836 178.110 176.300 -0.044 0.000 1.143 62 R CA 1.992 58.059 56.100 -0.056 0.000 0.968 62 R CB -0.348 29.933 30.300 -0.031 0.000 0.863 62 R HN 0.344 nan 8.270 nan 0.000 0.444 63 G N 1.473 110.246 108.800 -0.044 0.000 2.442 63 G HA2 -0.244 3.719 3.960 0.005 0.000 0.219 63 G HA3 -0.244 3.719 3.960 0.005 0.000 0.219 63 G C 1.301 176.182 174.900 -0.032 0.000 1.141 63 G CA 1.215 46.296 45.100 -0.032 0.000 0.763 63 G HN 0.561 nan 8.290 nan 0.000 0.554 64 I N -2.033 118.507 120.570 -0.050 0.000 3.928 64 I HA 0.509 4.682 4.170 0.005 0.000 0.335 64 I C -0.042 176.059 176.117 -0.027 0.000 1.325 64 I CA -0.226 61.051 61.300 -0.039 0.000 1.107 64 I CB 0.223 38.193 38.000 -0.050 0.000 1.014 64 I HN -0.125 nan 8.210 nan 0.000 0.400 65 L N 0.089 121.294 121.223 -0.031 0.000 2.371 65 L HA 0.586 4.930 4.340 0.005 0.000 0.262 65 L C -0.355 176.514 176.870 -0.001 0.000 1.006 65 L CA -0.751 54.084 54.840 -0.008 0.000 0.818 65 L CB 2.265 44.311 42.059 -0.022 0.000 1.354 65 L HN -0.091 nan 8.230 nan 0.000 0.415 66 T N 3.175 117.736 114.554 0.011 0.000 2.771 66 T HA 0.538 4.892 4.350 0.005 0.000 0.291 66 T C -0.170 174.529 174.700 -0.000 0.000 0.954 66 T CA -0.336 61.770 62.100 0.009 0.000 1.045 66 T CB 0.503 69.380 68.868 0.015 0.000 0.917 66 T HN 0.228 nan 8.240 nan 0.000 0.484 67 L N 3.801 125.019 121.223 -0.008 0.000 2.309 67 L HA 0.595 4.938 4.340 0.005 0.000 0.282 67 L C 0.298 177.147 176.870 -0.035 0.000 1.036 67 L CA -0.778 54.033 54.840 -0.048 0.000 0.806 67 L CB 1.233 43.246 42.059 -0.076 0.000 1.220 67 L HN 0.417 nan 8.230 nan 0.000 0.429 68 K N 2.317 122.662 120.400 -0.090 0.000 2.426 68 K HA 0.500 4.823 4.320 0.005 0.000 0.251 68 K C -1.701 174.820 176.600 -0.130 0.000 0.941 68 K CA -0.777 55.493 56.287 -0.029 0.000 0.808 68 K CB 2.501 34.993 32.500 -0.013 0.000 1.265 68 K HN 0.249 nan 8.250 nan 0.000 0.432 69 Y N 1.820 122.087 120.300 -0.055 0.000 2.417 69 Y HA 0.203 4.756 4.550 0.005 0.000 0.336 69 Y C -1.690 174.145 175.900 -0.109 0.000 0.961 69 Y CA -2.139 55.915 58.100 -0.077 0.000 1.215 69 Y CB 1.120 39.540 38.460 -0.067 0.000 1.120 69 Y HN 0.506 nan 8.280 nan 0.000 0.499 70 P HA -0.030 nan 4.420 nan 0.000 0.226 70 P C -0.220 176.970 177.300 -0.182 0.000 1.153 70 P CA 1.287 64.299 63.100 -0.148 0.000 0.777 70 P CB 0.619 32.177 31.700 -0.236 0.000 0.794 71 I N -0.271 120.234 120.570 -0.108 0.000 2.406 71 I HA 0.260 4.433 4.170 0.005 0.000 0.290 71 I C 0.500 176.585 176.117 -0.054 0.000 0.999 71 I CA -0.620 60.611 61.300 -0.115 0.000 1.124 71 I CB 2.111 40.041 38.000 -0.117 0.000 1.289 71 I HN -0.181 nan 8.210 nan 0.000 0.441 75 I N 2.535 123.099 120.570 -0.009 0.000 2.359 75 I HA 0.444 4.617 4.170 0.005 0.000 0.294 75 I C 0.345 176.397 176.117 -0.109 0.000 0.987 75 I CA -1.301 59.985 61.300 -0.023 0.000 1.225 75 I CB 1.379 39.385 38.000 0.010 0.000 1.366 75 I HN -0.035 nan 8.210 nan 0.000 0.466 76 I N 5.805 126.256 120.570 -0.198 0.000 2.587 76 I HA -0.002 4.171 4.170 0.005 0.000 0.284 76 I C 1.288 177.120 176.117 -0.475 0.000 1.134 76 I CA 0.368 61.380 61.300 -0.479 0.000 1.410 76 I CB 0.489 37.933 38.000 -0.927 0.000 1.392 76 I HN 0.723 nan 8.210 nan 0.000 0.545 77 T N 0.394 114.713 114.554 -0.391 0.000 3.004 77 T HA 0.132 4.485 4.350 0.005 0.000 0.266 77 T C 0.467 175.030 174.700 -0.228 0.000 0.986 77 T CA -0.293 61.672 62.100 -0.225 0.000 0.902 77 T CB 0.074 68.886 68.868 -0.093 0.000 1.118 77 T HN 0.468 nan 8.240 nan 0.000 0.522 78 N N -0.120 118.368 118.700 -0.353 0.000 2.617 78 N HA 0.268 5.011 4.740 0.005 0.000 0.263 78 N C -0.622 174.737 175.510 -0.253 0.000 1.074 78 N CA -0.731 52.201 53.050 -0.197 0.000 0.841 78 N CB 0.802 39.226 38.487 -0.104 0.000 1.221 78 N HN 0.263 nan 8.380 nan 0.000 0.529 79 W N 1.432 122.743 121.300 0.019 0.000 2.436 79 W HA -0.012 4.651 4.660 0.005 0.000 0.284 79 W C 1.880 178.427 176.519 0.045 0.000 1.225 79 W CA 0.309 57.679 57.345 0.041 0.000 1.271 79 W CB 0.153 29.667 29.460 0.089 0.000 1.114 79 W HN 0.527 nan 8.180 nan 0.000 0.559 80 D N 0.328 120.862 120.400 0.224 0.000 2.097 80 D HA -0.196 4.447 4.640 0.005 0.000 0.195 80 D C 1.501 177.849 176.300 0.080 0.000 0.989 80 D CA 1.763 55.851 54.000 0.145 0.000 0.827 80 D CB -0.200 40.661 40.800 0.103 0.000 0.966 80 D HN -0.086 nan 8.370 nan 0.000 0.456 81 D N -0.760 119.648 120.400 0.013 0.000 2.183 81 D HA -0.102 4.542 4.640 0.005 0.000 0.203 81 D C 1.876 178.117 176.300 -0.099 0.000 0.969 81 D CA 0.456 54.433 54.000 -0.039 0.000 0.842 81 D CB -0.277 40.482 40.800 -0.068 0.000 0.957 81 D HN 0.220 nan 8.370 nan 0.000 0.484 82 M N 0.964 120.452 119.600 -0.186 0.000 2.117 82 M HA -0.124 4.359 4.480 0.005 0.000 0.262 82 M C 1.685 177.810 176.300 -0.291 0.000 1.065 82 M CA 1.461 56.497 55.300 -0.440 0.000 1.114 82 M CB -0.179 32.013 32.600 -0.680 0.000 1.361 82 M HN -0.074 nan 8.290 nan 0.000 0.408 83 E N -0.438 119.841 120.200 0.133 0.000 2.097 83 E HA -0.274 4.079 4.350 0.005 0.000 0.196 83 E C 2.041 178.928 176.600 0.478 0.000 1.000 83 E CA 1.569 58.270 56.400 0.502 0.000 0.804 83 E CB -0.168 29.775 29.700 0.404 0.000 0.740 83 E HN 0.533 nan 8.360 nan 0.000 0.454 84 K N 0.319 120.858 120.400 0.233 0.000 2.057 84 K HA -0.114 4.209 4.320 0.005 0.000 0.207 84 K C 2.144 178.880 176.600 0.227 0.000 1.049 84 K CA 0.891 57.302 56.287 0.207 0.000 0.931 84 K CB -0.005 32.537 32.500 0.071 0.000 0.714 84 K HN 0.081 nan 8.250 nan 0.000 0.440 85 I N -0.119 120.495 120.570 0.073 0.000 2.163 85 I HA -0.292 3.882 4.170 0.005 0.000 0.243 85 I C 2.026 178.240 176.117 0.163 0.000 1.085 85 I CA 1.457 62.794 61.300 0.062 0.000 1.347 85 I CB -0.877 37.007 38.000 -0.194 0.000 1.044 85 I HN 0.357 nan 8.210 nan 0.000 0.408 86 W N 0.735 122.094 121.300 0.099 0.000 2.381 86 W HA -0.169 4.495 4.660 0.007 0.000 0.301 86 W C 2.741 179.116 176.519 -0.240 0.000 1.205 86 W CA 1.056 58.259 57.345 -0.237 0.000 1.285 86 W CB -1.448 27.849 29.460 -0.273 0.000 1.133 86 W HN 0.340 nan 8.180 nan 0.000 0.521 87 H N -0.653 118.692 119.070 0.459 0.000 2.319 87 H HA -0.231 4.329 4.556 0.006 0.000 0.299 87 H C 2.117 177.715 175.328 0.450 0.000 1.092 87 H CA 2.493 58.932 56.048 0.652 0.000 1.302 87 H CB -0.493 29.668 29.762 0.664 0.000 1.373 87 H HN 0.168 nan 8.280 nan 0.000 0.497 88 H N -0.008 119.269 119.070 0.346 0.000 2.353 88 H HA -0.088 4.471 4.556 0.005 0.000 0.300 88 H C 2.127 177.440 175.328 -0.025 0.000 1.090 88 H CA 2.451 58.584 56.048 0.142 0.000 1.327 88 H CB -0.141 29.639 29.762 0.030 0.000 1.383 88 H HN 0.265 nan 8.280 nan 0.000 0.508 89 T N 0.207 114.776 114.554 0.024 0.000 2.652 89 T HA -0.162 4.192 4.350 0.005 0.000 0.267 89 T C 1.611 176.161 174.700 -0.249 0.000 1.039 89 T CA 1.658 63.698 62.100 -0.099 0.000 1.153 89 T CB -0.450 68.354 68.868 -0.106 0.000 0.863 89 T HN 0.182 nan 8.240 nan 0.000 0.428 90 F N 0.044 119.866 119.950 -0.213 0.000 2.084 90 F HA 0.074 4.604 4.527 0.005 0.000 0.296 90 F C 2.153 177.678 175.800 -0.458 0.000 1.111 90 F CA 0.634 58.380 58.000 -0.424 0.000 1.224 90 F CB -0.983 37.604 39.000 -0.688 0.000 0.991 90 F HN 0.186 nan 8.300 nan 0.000 0.471 91 Y N -0.592 119.683 120.300 -0.040 0.000 2.397 91 Y HA -0.002 4.551 4.550 0.006 0.000 0.292 91 Y C 2.021 177.841 175.900 -0.134 0.000 1.115 91 Y CA 0.836 58.876 58.100 -0.100 0.000 1.208 91 Y CB -0.444 37.896 38.460 -0.199 0.000 1.046 91 Y HN 0.004 nan 8.280 nan 0.000 0.552 92 N N -1.022 117.592 118.700 -0.144 0.000 2.414 92 N HA -0.021 4.722 4.740 0.005 0.000 0.177 92 N C 1.288 176.584 175.510 -0.356 0.000 1.062 92 N CA 0.604 53.478 53.050 -0.292 0.000 0.890 92 N CB 0.311 38.472 38.487 -0.543 0.000 1.070 92 N HN 0.342 nan 8.380 nan 0.000 0.454 93 E N 0.608 120.571 120.200 -0.395 0.000 2.134 93 E HA 0.212 4.565 4.350 0.005 0.000 0.194 93 E C 1.940 178.445 176.600 -0.159 0.000 0.937 93 E CA 0.158 56.383 56.400 -0.292 0.000 0.874 93 E CB 0.059 29.563 29.700 -0.327 0.000 0.853 93 E HN 0.162 nan 8.360 nan 0.000 0.471 94 L N 0.381 121.514 121.223 -0.150 0.000 2.313 94 L HA 0.114 4.457 4.340 0.005 0.000 0.214 94 L C 0.303 177.189 176.870 0.026 0.000 1.119 94 L CA 0.229 55.003 54.840 -0.110 0.000 0.809 94 L CB -0.214 41.729 42.059 -0.192 0.000 0.933 94 L HN 0.082 nan 8.230 nan 0.000 0.449 95 R N 0.228 120.715 120.500 -0.021 0.000 3.264 95 R HA -0.129 4.214 4.340 0.005 0.000 0.251 95 R C -0.809 175.515 176.300 0.040 0.000 0.971 95 R CA 0.492 56.602 56.100 0.016 0.000 0.658 95 R CB -2.045 28.276 30.300 0.035 0.000 1.095 95 R HN 0.335 nan 8.270 nan 0.000 0.443 96 V N -3.796 116.106 119.914 -0.020 0.000 3.040 96 V HA 0.910 5.033 4.120 0.005 0.000 0.312 96 V C 0.098 176.097 176.094 -0.158 0.000 1.115 96 V CA -0.737 61.564 62.300 0.002 0.000 0.998 96 V CB 2.337 34.185 31.823 0.041 0.000 1.042 96 V HN 0.241 nan 8.190 nan 0.000 0.433 97 A N 3.507 126.296 122.820 -0.051 0.000 2.350 97 A HA 0.675 4.998 4.320 0.005 0.000 0.293 97 A C -1.136 176.343 177.584 -0.175 0.000 1.231 97 A CA -1.337 50.625 52.037 -0.125 0.000 0.883 97 A CB 0.120 19.116 19.000 -0.006 0.000 1.133 97 A HN 0.826 nan 8.150 nan 0.000 0.533 98 P HA -0.214 nan 4.420 nan 0.000 0.219 98 P C 1.068 178.175 177.300 -0.321 0.000 1.146 98 P CA 1.295 63.985 63.100 -0.684 0.000 0.808 98 P CB 0.164 31.017 31.700 -1.412 0.000 0.779 99 E N 0.949 121.032 120.200 -0.194 0.000 2.409 99 E HA -0.176 4.177 4.350 0.005 0.000 0.198 99 E C 1.094 177.600 176.600 -0.156 0.000 1.024 99 E CA 0.985 57.308 56.400 -0.128 0.000 0.861 99 E CB -0.604 29.060 29.700 -0.060 0.000 0.788 99 E HN 0.395 nan 8.360 nan 0.000 0.521 100 E N -0.013 120.059 120.200 -0.213 0.000 2.472 100 E HA 0.066 4.419 4.350 0.005 0.000 0.196 100 E C -0.100 176.152 176.600 -0.579 0.000 1.033 100 E CA 0.115 56.287 56.400 -0.380 0.000 0.886 100 E CB 0.259 29.680 29.700 -0.465 0.000 0.944 100 E HN 0.322 nan 8.360 nan 0.000 0.492 101 H N 0.475 119.436 119.070 -0.182 0.000 2.658 101 H HA 0.272 4.831 4.556 0.005 0.000 0.337 101 H C -2.570 172.591 175.328 -0.278 0.000 1.009 101 H CA -2.490 53.448 56.048 -0.183 0.000 1.231 101 H CB 1.564 31.265 29.762 -0.102 0.000 1.508 101 H HN -0.099 nan 8.280 nan 0.000 0.517 102 P HA 0.014 nan 4.420 nan 0.000 0.265 102 P C -0.341 176.711 177.300 -0.414 0.000 1.193 102 P CA 0.300 62.983 63.100 -0.696 0.000 0.765 102 P CB 0.613 31.387 31.700 -1.544 0.000 0.823 103 T N 4.065 118.496 114.554 -0.205 0.000 2.809 103 T HA 0.390 4.743 4.350 0.005 0.000 0.284 103 T C -0.518 174.393 174.700 0.352 0.000 0.992 103 T CA -0.422 61.728 62.100 0.084 0.000 0.957 103 T CB 0.505 69.394 68.868 0.036 0.000 0.942 103 T HN 0.129 nan 8.240 nan 0.000 0.439 104 L N 5.476 126.952 121.223 0.420 0.000 2.265 104 L HA 0.597 4.941 4.340 0.005 0.000 0.288 104 L C -1.039 175.928 176.870 0.161 0.000 1.058 104 L CA -0.240 54.818 54.840 0.362 0.000 0.809 104 L CB 0.061 42.252 42.059 0.220 0.000 1.179 104 L HN 0.579 nan 8.230 nan 0.000 0.429 105 L N 3.632 124.944 121.223 0.147 0.000 2.332 105 L HA 0.711 5.054 4.340 0.005 0.000 0.269 105 L C 0.384 177.320 176.870 0.109 0.000 1.016 105 L CA -0.749 54.150 54.840 0.099 0.000 0.809 105 L CB 2.034 44.131 42.059 0.063 0.000 1.280 105 L HN 0.710 nan 8.230 nan 0.000 0.447 106 T N -1.814 112.804 114.554 0.106 0.000 2.950 106 T HA 0.687 5.040 4.350 0.005 0.000 0.288 106 T C -0.753 174.002 174.700 0.091 0.000 1.035 106 T CA -0.750 61.398 62.100 0.079 0.000 1.028 106 T CB 2.144 71.043 68.868 0.052 0.000 1.109 106 T HN 0.767 nan 8.240 nan 0.000 0.514 107 E N 0.362 120.596 120.200 0.057 0.000 2.383 107 E HA 0.643 4.996 4.350 0.005 0.000 0.275 107 E C -0.717 175.885 176.600 0.003 0.000 0.918 107 E CA -1.593 54.840 56.400 0.055 0.000 0.764 107 E CB 1.708 31.452 29.700 0.073 0.000 1.252 107 E HN 0.883 nan 8.360 nan 0.000 0.449 108 A N 2.162 124.977 122.820 -0.009 0.000 2.406 108 A HA 0.410 4.733 4.320 0.005 0.000 0.243 108 A C -2.206 175.295 177.584 -0.139 0.000 1.082 108 A CA -1.009 50.977 52.037 -0.084 0.000 0.786 108 A CB -0.549 18.423 19.000 -0.046 0.000 1.029 108 A HN 0.504 nan 8.150 nan 0.000 0.495 109 P HA 0.276 nan 4.420 nan 0.000 0.268 109 P C 0.005 177.200 177.300 -0.175 0.000 1.205 109 P CA 0.213 63.146 63.100 -0.278 0.000 0.771 109 P CB 0.199 31.599 31.700 -0.499 0.000 0.858 110 L N -1.587 119.590 121.223 -0.078 0.000 3.865 110 L HA -0.265 4.078 4.340 0.005 0.000 0.408 110 L C 0.416 177.293 176.870 0.012 0.000 1.209 110 L CA -0.060 54.768 54.840 -0.020 0.000 0.940 110 L CB -1.967 40.090 42.059 -0.003 0.000 1.971 110 L HN 0.490 nan 8.230 nan 0.000 0.899 111 N N 1.815 120.527 118.700 0.019 0.000 2.468 111 N HA 0.274 5.017 4.740 0.005 0.000 0.265 111 N C -2.067 173.495 175.510 0.086 0.000 1.199 111 N CA -1.052 52.035 53.050 0.063 0.000 0.928 111 N CB 0.729 39.262 38.487 0.076 0.000 1.059 111 N HN -0.028 nan 8.380 nan 0.000 0.467 112 P HA 0.012 nan 4.420 nan 0.000 0.266 112 P C 0.396 177.776 177.300 0.133 0.000 1.195 112 P CA 0.030 63.193 63.100 0.104 0.000 0.768 112 P CB 0.563 32.335 31.700 0.120 0.000 0.838 113 K N 2.153 122.617 120.400 0.106 0.000 2.113 113 K HA -0.205 4.119 4.320 0.005 0.000 0.208 113 K C 1.876 178.620 176.600 0.240 0.000 1.047 113 K CA 1.886 58.274 56.287 0.169 0.000 0.928 113 K CB -0.472 32.005 32.500 -0.039 0.000 0.716 113 K HN 0.492 nan 8.250 nan 0.000 0.446 114 A N 1.684 124.593 122.820 0.150 0.000 1.972 114 A HA -0.183 4.140 4.320 0.005 0.000 0.219 114 A C 1.698 179.350 177.584 0.113 0.000 1.169 114 A CA 1.647 53.755 52.037 0.118 0.000 0.635 114 A CB -0.439 18.607 19.000 0.076 0.000 0.810 114 A HN 0.253 nan 8.150 nan 0.000 0.446 115 N N 0.061 118.885 118.700 0.207 0.000 2.120 115 N HA -0.127 4.617 4.740 0.005 0.000 0.188 115 N C 1.784 177.474 175.510 0.301 0.000 1.024 115 N CA 1.501 54.765 53.050 0.356 0.000 0.852 115 N CB -0.380 38.384 38.487 0.461 0.000 1.003 115 N HN 0.571 nan 8.380 nan 0.000 0.424 116 R N 0.869 121.502 120.500 0.220 0.000 2.081 116 R HA -0.059 4.284 4.340 0.005 0.000 0.235 116 R C 1.781 178.127 176.300 0.076 0.000 1.131 116 R CA 1.163 57.353 56.100 0.150 0.000 0.960 116 R CB -0.350 30.016 30.300 0.111 0.000 0.856 116 R HN 0.457 nan 8.270 nan 0.000 0.436 117 E N 1.095 121.327 120.200 0.054 0.000 2.072 117 E HA -0.161 4.192 4.350 0.005 0.000 0.191 117 E C 1.927 178.533 176.600 0.010 0.000 0.985 117 E CA 1.135 57.547 56.400 0.019 0.000 0.801 117 E CB 0.028 29.754 29.700 0.044 0.000 0.750 117 E HN 0.329 nan 8.360 nan 0.000 0.452 118 K N 0.400 120.741 120.400 -0.098 0.000 2.057 118 K HA -0.081 4.242 4.320 0.005 0.000 0.206 118 K C 2.183 178.738 176.600 -0.076 0.000 1.050 118 K CA 1.262 57.362 56.287 -0.312 0.000 0.935 118 K CB -0.093 31.785 32.500 -1.037 0.000 0.715 118 K HN 0.080 nan 8.250 nan 0.000 0.439 119 M N 0.362 120.064 119.600 0.170 0.000 2.082 119 M HA -0.199 4.284 4.480 0.005 0.000 0.258 119 M C 2.209 178.553 176.300 0.073 0.000 1.069 119 M CA 1.810 57.297 55.300 0.311 0.000 1.102 119 M CB -0.724 32.084 32.600 0.347 0.000 1.336 119 M HN 0.123 nan 8.290 nan 0.000 0.404 120 T N -0.148 114.450 114.554 0.073 0.000 2.684 120 T HA -0.243 4.110 4.350 0.005 0.000 0.267 120 T C 1.752 176.508 174.700 0.095 0.000 1.036 120 T CA 1.716 63.867 62.100 0.086 0.000 1.148 120 T CB -0.346 68.640 68.868 0.197 0.000 0.863 120 T HN 0.484 nan 8.240 nan 0.000 0.436 121 Q N 0.342 120.233 119.800 0.151 0.000 2.050 121 Q HA -0.096 4.248 4.340 0.005 0.000 0.202 121 Q C 2.361 178.400 176.000 0.064 0.000 0.980 121 Q CA 1.449 57.348 55.803 0.160 0.000 0.840 121 Q CB -0.318 28.522 28.738 0.171 0.000 0.898 121 Q HN 0.530 nan 8.270 nan 0.000 0.424 122 I N 0.349 120.974 120.570 0.093 0.000 2.163 122 I HA -0.330 3.843 4.170 0.005 0.000 0.243 122 I C 2.493 178.679 176.117 0.115 0.000 1.085 122 I CA 0.965 62.355 61.300 0.151 0.000 1.347 122 I CB -0.299 37.930 38.000 0.382 0.000 1.044 122 I HN 0.383 nan 8.210 nan 0.000 0.408 123 M N -0.238 119.355 119.600 -0.012 0.000 2.080 123 M HA -0.222 4.262 4.480 0.005 0.000 0.260 123 M C 2.388 178.558 176.300 -0.216 0.000 1.068 123 M CA 2.132 57.358 55.300 -0.125 0.000 1.109 123 M CB -1.120 31.225 32.600 -0.424 0.000 1.342 123 M HN 0.150 nan 8.290 nan 0.000 0.405 124 F N 0.227 120.036 119.950 -0.234 0.000 2.234 124 F HA -0.055 4.474 4.527 0.004 0.000 0.296 124 F C 2.438 178.104 175.800 -0.224 0.000 1.089 124 F CA 0.991 58.776 58.000 -0.357 0.000 1.343 124 F CB -0.439 38.008 39.000 -0.922 0.000 1.040 124 F HN 0.259 nan 8.300 nan 0.000 0.498 125 E N -0.895 119.306 120.200 0.002 0.000 2.102 125 E HA -0.062 4.291 4.350 0.005 0.000 0.190 125 E C 2.024 178.608 176.600 -0.026 0.000 0.971 125 E CA 1.429 57.847 56.400 0.030 0.000 0.821 125 E CB -0.146 29.601 29.700 0.077 0.000 0.777 125 E HN 0.235 nan 8.360 nan 0.000 0.460 126 T N 0.367 114.862 114.554 -0.099 0.000 2.852 126 T HA -0.017 4.336 4.350 0.005 0.000 0.256 126 T C 1.146 175.619 174.700 -0.378 0.000 1.038 126 T CA 0.865 62.781 62.100 -0.307 0.000 1.141 126 T CB -0.095 68.460 68.868 -0.521 0.000 0.869 126 T HN 0.036 nan 8.240 nan 0.000 0.439 127 F N 1.252 121.229 119.950 0.045 0.000 2.695 127 F HA 0.342 4.872 4.527 0.005 0.000 0.303 127 F C 0.688 176.424 175.800 -0.108 0.000 1.091 127 F CA -0.635 57.352 58.000 -0.022 0.000 1.300 127 F CB -0.375 38.584 39.000 -0.068 0.000 1.071 127 F HN 0.020 nan 8.300 nan 0.000 0.578 128 N N 0.242 118.970 118.700 0.047 0.000 2.721 128 N HA -0.163 4.581 4.740 0.005 0.000 0.249 128 N C -0.128 175.372 175.510 -0.016 0.000 1.072 128 N CA 0.879 53.948 53.050 0.031 0.000 0.710 128 N CB -2.204 36.301 38.487 0.029 0.000 0.993 128 N HN 0.258 nan 8.380 nan 0.000 0.547 129 V N -1.759 118.093 119.914 -0.103 0.000 2.872 129 V HA 0.166 4.289 4.120 0.005 0.000 0.307 129 V C -0.440 175.622 176.094 -0.054 0.000 1.072 129 V CA -0.716 61.472 62.300 -0.188 0.000 1.148 129 V CB 0.690 32.301 31.823 -0.352 0.000 0.954 129 V HN -0.020 nan 8.190 nan 0.000 0.490 130 P HA 0.237 nan 4.420 nan 0.000 0.229 130 P C 0.271 177.634 177.300 0.106 0.000 1.160 130 P CA 1.475 64.579 63.100 0.008 0.000 0.777 130 P CB 0.345 31.989 31.700 -0.094 0.000 0.814 131 A N -0.761 122.057 122.820 -0.002 0.000 2.590 131 A HA 0.707 5.030 4.320 0.005 0.000 0.294 131 A C -1.136 176.377 177.584 -0.118 0.000 1.046 131 A CA -0.579 51.493 52.037 0.059 0.000 0.684 131 A CB 0.785 19.683 19.000 -0.170 0.000 1.279 131 A HN 0.070 nan 8.150 nan 0.000 0.415 132 M N -0.136 119.574 119.600 0.184 0.000 2.880 132 M HA 0.903 5.387 4.480 0.005 0.000 0.269 132 M C -1.217 175.472 176.300 0.648 0.000 1.248 132 M CA -0.631 54.843 55.300 0.291 0.000 0.821 132 M CB 1.159 33.655 32.600 -0.173 0.000 1.650 132 M HN 1.301 nan 8.290 nan 0.000 0.479 133 Y N -0.615 119.925 120.300 0.401 0.000 2.592 133 Y HA 0.796 5.348 4.550 0.004 0.000 0.334 133 Y C -2.123 173.877 175.900 0.167 0.000 1.136 133 Y CA -0.912 57.344 58.100 0.259 0.000 1.042 133 Y CB 2.074 40.652 38.460 0.197 0.000 1.325 133 Y HN 0.758 nan 8.280 nan 0.000 0.457 134 V N 4.161 123.963 119.914 -0.186 0.000 2.483 134 V HA 0.873 4.996 4.120 0.005 0.000 0.297 134 V C -0.550 175.536 176.094 -0.013 0.000 1.027 134 V CA -0.409 61.877 62.300 -0.024 0.000 0.855 134 V CB 1.128 32.929 31.823 -0.037 0.000 0.995 134 V HN 0.881 nan 8.190 nan 0.000 0.424 135 A N 5.256 128.168 122.820 0.154 0.000 2.355 135 A HA 0.878 5.201 4.320 0.005 0.000 0.324 135 A C -0.479 177.136 177.584 0.050 0.000 1.117 135 A CA -0.749 51.383 52.037 0.159 0.000 0.785 135 A CB 0.900 20.004 19.000 0.173 0.000 1.254 135 A HN 0.786 nan 8.150 nan 0.000 0.453 136 I N 1.969 122.548 120.570 0.015 0.000 2.556 136 I HA -0.028 4.146 4.170 0.005 0.000 0.284 136 I C 1.390 177.465 176.117 -0.070 0.000 1.114 136 I CA 0.125 61.406 61.300 -0.031 0.000 1.418 136 I CB 0.955 38.929 38.000 -0.042 0.000 1.394 136 I HN 0.899 nan 8.210 nan 0.000 0.552 137 Q N 4.650 124.416 119.800 -0.058 0.000 2.061 137 Q HA -0.230 4.113 4.340 0.005 0.000 0.204 137 Q C 2.283 178.232 176.000 -0.085 0.000 0.984 137 Q CA 2.198 57.968 55.803 -0.055 0.000 0.846 137 Q CB -0.167 28.555 28.738 -0.026 0.000 0.902 137 Q HN 0.908 nan 8.270 nan 0.000 0.421 138 A N 0.135 122.897 122.820 -0.096 0.000 1.933 138 A HA -0.144 4.179 4.320 0.005 0.000 0.218 138 A C 2.321 179.809 177.584 -0.161 0.000 1.175 138 A CA 1.378 53.355 52.037 -0.100 0.000 0.628 138 A CB -0.659 18.289 19.000 -0.087 0.000 0.814 138 A HN 0.229 nan 8.150 nan 0.000 0.444 139 V N 0.230 120.008 119.914 -0.227 0.000 2.343 139 V HA -0.260 3.863 4.120 0.005 0.000 0.247 139 V C 2.548 178.246 176.094 -0.661 0.000 1.051 139 V CA 1.874 63.913 62.300 -0.435 0.000 1.036 139 V CB -0.830 30.739 31.823 -0.423 0.000 0.654 139 V HN 0.577 nan 8.190 nan 0.000 0.451 140 L N 0.934 121.904 121.223 -0.422 0.000 2.012 140 L HA -0.206 4.137 4.340 0.005 0.000 0.210 140 L C 2.796 179.584 176.870 -0.137 0.000 1.073 140 L CA 2.076 56.751 54.840 -0.274 0.000 0.748 140 L CB -0.931 41.037 42.059 -0.152 0.000 0.891 140 L HN 0.579 nan 8.230 nan 0.000 0.431 141 S N 0.124 115.763 115.700 -0.101 0.000 2.382 141 S HA -0.227 4.246 4.470 0.005 0.000 0.228 141 S C 1.938 176.523 174.600 -0.024 0.000 1.027 141 S CA 1.188 59.368 58.200 -0.034 0.000 0.991 141 S CB -0.799 62.389 63.200 -0.021 0.000 0.823 141 S HN 0.283 nan 8.310 nan 0.000 0.469 142 L N 0.612 121.791 121.223 -0.073 0.000 2.012 142 L HA -0.058 4.286 4.340 0.005 0.000 0.210 142 L C 2.416 179.344 176.870 0.097 0.000 1.073 142 L CA 1.788 56.615 54.840 -0.021 0.000 0.748 142 L CB -0.956 41.060 42.059 -0.072 0.000 0.891 142 L HN 0.217 nan 8.230 nan 0.000 0.431 143 Y N 0.052 120.318 120.300 -0.058 0.000 2.114 143 Y HA -0.240 4.314 4.550 0.007 0.000 0.282 143 Y C 2.657 178.521 175.900 -0.060 0.000 1.165 143 Y CA 0.838 58.894 58.100 -0.074 0.000 1.148 143 Y CB -1.633 36.764 38.460 -0.104 0.000 0.972 143 Y HN 0.336 nan 8.280 nan 0.000 0.504 144 A N -0.172 122.724 122.820 0.127 0.000 1.978 144 A HA -0.188 4.135 4.320 0.005 0.000 0.220 144 A C 2.422 180.038 177.584 0.053 0.000 1.170 144 A CA 2.081 54.157 52.037 0.066 0.000 0.636 144 A CB -0.979 18.056 19.000 0.058 0.000 0.810 144 A HN 0.492 nan 8.150 nan 0.000 0.448 145 S N -1.902 113.829 115.700 0.052 0.000 2.561 145 S HA 0.351 4.825 4.470 0.005 0.000 0.225 145 S C 1.293 175.912 174.600 0.032 0.000 0.977 145 S CA 1.088 59.312 58.200 0.039 0.000 0.926 145 S CB -0.306 62.914 63.200 0.034 0.000 0.769 145 S HN 1.976 nan 8.310 nan 0.000 0.533 146 G N 0.609 109.429 108.800 0.033 0.000 2.141 146 G HA2 -0.150 3.813 3.960 0.005 0.000 0.195 146 G HA3 -0.150 3.813 3.960 0.005 0.000 0.195 146 G C -0.133 174.770 174.900 0.004 0.000 1.012 146 G CA -0.343 44.762 45.100 0.009 0.000 0.696 146 G HN 0.661 nan 8.290 nan 0.000 0.508 147 R N -1.371 119.148 120.500 0.030 0.000 2.774 147 R HA 0.737 5.080 4.340 0.005 0.000 0.272 147 R C 0.910 177.256 176.300 0.078 0.000 1.000 147 R CA -0.280 55.834 56.100 0.023 0.000 0.906 147 R CB 1.244 31.557 30.300 0.023 0.000 1.227 147 R HN 0.308 nan 8.270 nan 0.000 0.468 148 T N -3.605 110.964 114.554 0.024 0.000 3.043 148 T HA 0.198 4.551 4.350 0.005 0.000 0.272 148 T C 0.170 174.858 174.700 -0.021 0.000 0.990 148 T CA -0.034 62.111 62.100 0.075 0.000 0.897 148 T CB 0.505 69.361 68.868 -0.021 0.000 1.111 148 T HN 0.393 nan 8.240 nan 0.000 0.529 149 T N 1.056 115.573 114.554 -0.061 0.000 2.881 149 T HA 0.748 5.101 4.350 0.005 0.000 0.290 149 T C -0.160 174.528 174.700 -0.019 0.000 1.000 149 T CA -0.238 61.811 62.100 -0.085 0.000 0.978 149 T CB 1.640 70.382 68.868 -0.209 0.000 0.997 149 T HN 0.718 nan 8.240 nan 0.000 0.443 150 G N 1.467 110.270 108.800 0.005 0.000 2.324 150 G HA2 0.440 4.404 3.960 0.005 0.000 0.293 150 G HA3 0.440 4.404 3.960 0.005 0.000 0.293 150 G C -2.171 172.730 174.900 0.001 0.000 1.297 150 G CA -0.829 44.278 45.100 0.011 0.000 0.853 150 G HN 0.845 nan 8.290 nan 0.000 0.535 151 I N 0.488 121.053 120.570 -0.009 0.000 2.436 151 I HA 0.670 4.844 4.170 0.005 0.000 0.289 151 I C -0.653 175.454 176.117 -0.016 0.000 1.010 151 I CA -1.083 60.202 61.300 -0.025 0.000 1.098 151 I CB 1.700 39.667 38.000 -0.054 0.000 1.266 151 I HN 0.346 nan 8.210 nan 0.000 0.434 152 V N 7.864 127.766 119.914 -0.021 0.000 2.427 152 V HA 0.313 4.436 4.120 0.005 0.000 0.286 152 V C -0.263 175.828 176.094 -0.005 0.000 1.034 152 V CA -0.653 61.639 62.300 -0.013 0.000 0.893 152 V CB 1.575 33.382 31.823 -0.027 0.000 0.982 152 V HN 0.549 nan 8.190 nan 0.000 0.452 153 L N 4.579 125.803 121.223 0.002 0.000 2.262 153 L HA 0.609 4.952 4.340 0.005 0.000 0.288 153 L C -0.610 176.263 176.870 0.005 0.000 1.035 153 L CA 0.252 55.093 54.840 0.001 0.000 0.820 153 L CB 1.044 43.101 42.059 -0.004 0.000 1.204 153 L HN 0.640 nan 8.230 nan 0.000 0.424 154 D N 2.855 123.267 120.400 0.020 0.000 2.381 154 D HA 0.439 5.082 4.640 0.005 0.000 0.235 154 D C -1.331 174.982 176.300 0.021 0.000 1.068 154 D CA 0.105 54.119 54.000 0.024 0.000 0.832 154 D CB 1.637 42.459 40.800 0.037 0.000 1.101 154 D HN 0.418 nan 8.370 nan 0.000 0.515 155 S N 2.314 118.013 115.700 -0.001 0.000 2.707 155 S HA 0.756 5.229 4.470 0.005 0.000 0.303 155 S C 0.105 174.696 174.600 -0.016 0.000 1.132 155 S CA -0.409 57.780 58.200 -0.017 0.000 1.046 155 S CB 0.895 64.077 63.200 -0.029 0.000 1.004 155 S HN 0.515 nan 8.310 nan 0.000 0.483 156 G N 2.686 111.476 108.800 -0.017 0.000 3.341 156 G HA2 0.269 4.233 3.960 0.005 0.000 0.177 156 G HA3 0.269 4.233 3.960 0.005 0.000 0.177 156 G C 0.121 175.004 174.900 -0.028 0.000 1.236 156 G CA -0.009 45.078 45.100 -0.020 0.000 0.888 156 G HN 0.615 nan 8.290 nan 0.000 0.644 157 D N -1.628 118.753 120.400 -0.032 0.000 2.324 157 D HA 0.169 4.812 4.640 0.005 0.000 0.212 157 D C 2.061 178.322 176.300 -0.064 0.000 0.984 157 D CA 1.338 55.313 54.000 -0.041 0.000 0.885 157 D CB 0.210 40.989 40.800 -0.035 0.000 0.996 157 D HN 0.379 nan 8.370 nan 0.000 0.505 158 G N -0.565 108.195 108.800 -0.066 0.000 2.815 158 G HA2 0.339 4.302 3.960 0.005 0.000 0.215 158 G HA3 0.339 4.302 3.960 0.005 0.000 0.215 158 G C -0.215 174.635 174.900 -0.084 0.000 1.054 158 G CA 0.140 45.188 45.100 -0.087 0.000 0.832 158 G HN 0.191 nan 8.290 nan 0.000 0.557 159 V N 0.090 119.961 119.914 -0.073 0.000 3.087 159 V HA 0.728 4.851 4.120 0.005 0.000 0.306 159 V C -1.450 174.569 176.094 -0.125 0.000 1.187 159 V CA -0.396 61.832 62.300 -0.119 0.000 0.999 159 V CB 2.426 34.185 31.823 -0.105 0.000 1.049 159 V HN 0.033 nan 8.190 nan 0.000 0.431 160 T N 3.684 118.102 114.554 -0.227 0.000 2.824 160 T HA 0.710 5.063 4.350 0.005 0.000 0.282 160 T C -1.362 173.143 174.700 -0.325 0.000 0.993 160 T CA -0.234 61.756 62.100 -0.184 0.000 0.967 160 T CB 1.043 69.819 68.868 -0.153 0.000 0.960 160 T HN 0.805 nan 8.240 nan 0.000 0.441 161 H N 1.189 120.226 119.070 -0.055 0.000 2.690 161 H HA 0.490 5.049 4.556 0.006 0.000 0.368 161 H C -0.502 174.792 175.328 -0.056 0.000 1.150 161 H CA -0.734 55.282 56.048 -0.053 0.000 1.174 161 H CB 1.339 31.074 29.762 -0.046 0.000 1.684 161 H HN 0.473 nan 8.280 nan 0.000 0.538 162 N N 0.751 119.495 118.700 0.074 0.000 2.419 162 N HA 0.458 5.201 4.740 0.005 0.000 0.277 162 N C -1.470 174.046 175.510 0.010 0.000 1.006 162 N CA -0.497 52.565 53.050 0.019 0.000 0.923 162 N CB 1.744 40.218 38.487 -0.021 0.000 1.140 162 N HN 0.138 nan 8.380 nan 0.000 0.488 163 V N 3.511 123.415 119.914 -0.016 0.000 2.419 163 V HA 0.433 4.556 4.120 0.005 0.000 0.287 163 V C -2.356 173.707 176.094 -0.051 0.000 1.017 163 V CA -1.685 60.587 62.300 -0.046 0.000 0.844 163 V CB 1.331 33.117 31.823 -0.061 0.000 1.011 163 V HN 0.589 nan 8.190 nan 0.000 0.429 164 P HA 0.577 nan 4.420 nan 0.000 0.285 164 P C -0.817 176.475 177.300 -0.015 0.000 1.259 164 P CA -0.206 62.866 63.100 -0.047 0.000 0.794 164 P CB 1.346 33.001 31.700 -0.075 0.000 0.940 165 I N 3.292 123.877 120.570 0.025 0.000 2.569 165 I HA 0.340 4.513 4.170 0.005 0.000 0.290 165 I C -0.996 175.198 176.117 0.128 0.000 1.088 165 I CA -0.873 60.463 61.300 0.060 0.000 1.047 165 I CB 2.196 40.195 38.000 -0.001 0.000 1.237 165 I HN 0.271 nan 8.210 nan 0.000 0.421 166 Y N 5.314 125.640 120.300 0.043 0.000 2.326 166 Y HA 0.319 4.871 4.550 0.004 0.000 0.331 166 Y C 0.175 176.095 175.900 0.032 0.000 0.962 166 Y CA -0.543 57.585 58.100 0.047 0.000 1.167 166 Y CB 0.978 39.478 38.460 0.067 0.000 1.148 166 Y HN 0.666 nan 8.280 nan 0.000 0.463 167 E N 4.302 124.313 120.200 -0.316 0.000 2.228 167 E HA -0.286 4.068 4.350 0.005 0.000 0.213 167 E C 1.066 177.529 176.600 -0.228 0.000 1.282 167 E CA 0.905 57.150 56.400 -0.258 0.000 0.707 167 E CB -1.304 28.238 29.700 -0.262 0.000 1.150 167 E HN 1.224 nan 8.360 nan 0.000 0.362 168 G N -0.739 108.008 108.800 -0.088 0.000 2.179 168 G HA2 -0.358 3.606 3.960 0.005 0.000 0.260 168 G HA3 -0.358 3.606 3.960 0.005 0.000 0.260 168 G C -0.263 174.580 174.900 -0.095 0.000 0.977 168 G CA 0.547 45.615 45.100 -0.052 0.000 0.641 168 G HN 0.308 nan 8.290 nan 0.000 0.533 169 Y N 1.365 121.723 120.300 0.097 0.000 2.353 169 Y HA 0.695 5.246 4.550 0.002 0.000 0.340 169 Y C 0.784 176.715 175.900 0.052 0.000 0.972 169 Y CA -1.340 56.809 58.100 0.082 0.000 1.157 169 Y CB 1.133 39.660 38.460 0.110 0.000 1.157 169 Y HN 0.479 nan 8.280 nan 0.000 0.495 170 A N 4.916 127.845 122.820 0.180 0.000 2.488 170 A HA 0.388 4.711 4.320 0.005 0.000 0.249 170 A C -0.241 177.362 177.584 0.032 0.000 1.083 170 A CA -0.404 51.668 52.037 0.059 0.000 0.768 170 A CB -0.176 18.828 19.000 0.006 0.000 1.017 170 A HN 0.818 nan 8.150 nan 0.000 0.496 171 L N 5.569 126.764 121.223 -0.046 0.000 2.302 171 L HA 0.251 4.594 4.340 0.005 0.000 0.285 171 L C -1.269 175.402 176.870 -0.332 0.000 1.090 171 L CA -1.535 53.200 54.840 -0.176 0.000 0.866 171 L CB 1.109 43.018 42.059 -0.249 0.000 1.244 171 L HN 0.607 nan 8.230 nan 0.000 0.435 172 P HA -0.194 nan 4.420 nan 0.000 0.218 172 P C 1.257 178.488 177.300 -0.115 0.000 1.149 172 P CA 1.393 64.434 63.100 -0.099 0.000 0.817 172 P CB -0.122 31.573 31.700 -0.007 0.000 0.785 173 H N -0.281 118.779 119.070 -0.016 0.000 2.491 173 H HA 0.185 4.744 4.556 0.005 0.000 0.290 173 H C 1.281 176.595 175.328 -0.023 0.000 1.050 173 H CA 1.314 57.350 56.048 -0.020 0.000 1.309 173 H CB -0.688 29.059 29.762 -0.025 0.000 1.392 173 H HN 0.100 nan 8.280 nan 0.000 0.554 174 A N 1.294 123.871 122.820 -0.404 0.000 2.390 174 A HA 0.291 4.615 4.320 0.005 0.000 0.232 174 A C 0.982 178.482 177.584 -0.140 0.000 1.233 174 A CA -0.531 51.378 52.037 -0.214 0.000 0.907 174 A CB -0.074 18.769 19.000 -0.263 0.000 0.967 174 A HN 0.199 nan 8.150 nan 0.000 0.512 175 I N 1.912 122.409 120.570 -0.121 0.000 2.618 175 I HA 0.078 4.251 4.170 0.005 0.000 0.284 175 I C -0.077 176.037 176.117 -0.005 0.000 1.146 175 I CA 0.417 61.687 61.300 -0.051 0.000 1.425 175 I CB 0.700 38.676 38.000 -0.040 0.000 1.383 175 I HN 0.216 nan 8.210 nan 0.000 0.562 176 M N 6.974 126.584 119.600 0.018 0.000 2.364 176 M HA 0.441 4.924 4.480 0.005 0.000 0.334 176 M C -0.420 175.898 176.300 0.031 0.000 1.107 176 M CA -0.465 54.839 55.300 0.007 0.000 0.988 176 M CB 1.768 34.349 32.600 -0.032 0.000 1.673 176 M HN 0.525 nan 8.290 nan 0.000 0.441 177 R N 2.803 123.279 120.500 -0.039 0.000 2.439 177 R HA 0.669 5.012 4.340 0.005 0.000 0.310 177 R C -1.998 174.172 176.300 -0.217 0.000 0.955 177 R CA -0.693 55.269 56.100 -0.230 0.000 0.853 177 R CB 1.484 31.695 30.300 -0.150 0.000 1.171 177 R HN 0.635 nan 8.270 nan 0.000 0.449 178 L N 4.288 125.345 121.223 -0.276 0.000 2.325 178 L HA 0.387 4.730 4.340 0.005 0.000 0.281 178 L C -0.840 175.906 176.870 -0.206 0.000 1.004 178 L CA -0.121 54.600 54.840 -0.198 0.000 0.823 178 L CB 1.812 43.767 42.059 -0.173 0.000 1.236 178 L HN 0.651 nan 8.230 nan 0.000 0.415 179 D N 6.292 126.598 120.400 -0.156 0.000 2.994 179 D HA 0.212 4.856 4.640 0.005 0.000 0.240 179 D C -0.831 175.397 176.300 -0.120 0.000 1.195 179 D CA 0.187 54.106 54.000 -0.135 0.000 0.957 179 D CB 0.366 41.104 40.800 -0.103 0.000 1.105 179 D HN 0.235 nan 8.370 nan 0.000 0.477 180 L N 0.232 121.376 121.223 -0.131 0.000 2.505 180 L HA 0.673 5.016 4.340 0.005 0.000 0.266 180 L C -1.482 175.319 176.870 -0.115 0.000 0.954 180 L CA -0.581 54.187 54.840 -0.121 0.000 0.852 180 L CB 1.671 43.647 42.059 -0.139 0.000 1.282 180 L HN 0.073 nan 8.230 nan 0.000 0.403 181 A N 3.208 125.975 122.820 -0.090 0.000 3.865 181 A HA 0.704 5.027 4.320 0.005 0.000 0.284 181 A C 0.858 178.422 177.584 -0.033 0.000 1.105 181 A CA 0.025 52.023 52.037 -0.064 0.000 0.605 181 A CB -0.335 18.626 19.000 -0.065 0.000 1.594 181 A HN 1.116 nan 8.150 nan 0.000 0.741 182 G N 0.140 108.932 108.800 -0.014 0.000 2.440 182 G HA2 -0.231 3.732 3.960 0.005 0.000 0.218 182 G HA3 -0.231 3.732 3.960 0.005 0.000 0.218 182 G C 1.464 176.363 174.900 -0.000 0.000 1.154 182 G CA 1.591 46.699 45.100 0.013 0.000 0.767 182 G HN 0.993 nan 8.290 nan 0.000 0.552 183 R N 0.331 120.812 120.500 -0.032 0.000 2.096 183 R HA -0.019 4.324 4.340 0.005 0.000 0.235 183 R C 1.684 177.968 176.300 -0.026 0.000 1.127 183 R CA 1.740 57.815 56.100 -0.042 0.000 0.968 183 R CB -0.595 29.651 30.300 -0.090 0.000 0.861 183 R HN 0.209 nan 8.270 nan 0.000 0.440 184 D N 1.025 121.407 120.400 -0.030 0.000 2.144 184 D HA -0.110 4.534 4.640 0.005 0.000 0.200 184 D C 1.965 178.282 176.300 0.029 0.000 0.978 184 D CA 0.986 54.977 54.000 -0.016 0.000 0.833 184 D CB -0.009 40.761 40.800 -0.049 0.000 0.961 184 D HN 0.178 nan 8.370 nan 0.000 0.470 185 L N 1.009 122.249 121.223 0.029 0.000 2.093 185 L HA -0.096 4.248 4.340 0.005 0.000 0.208 185 L C 2.573 179.494 176.870 0.086 0.000 1.085 185 L CA 1.424 56.310 54.840 0.076 0.000 0.755 185 L CB -1.016 41.087 42.059 0.074 0.000 0.904 185 L HN -0.033 nan 8.230 nan 0.000 0.435 186 T N -0.846 113.733 114.554 0.042 0.000 2.708 186 T HA -0.181 4.173 4.350 0.005 0.000 0.266 186 T C 1.474 176.175 174.700 0.001 0.000 1.037 186 T CA 1.581 63.683 62.100 0.004 0.000 1.146 186 T CB -0.241 68.621 68.868 -0.010 0.000 0.865 186 T HN 0.294 nan 8.240 nan 0.000 0.435 187 D N -0.055 120.361 120.400 0.027 0.000 2.117 187 D HA -0.078 4.565 4.640 0.005 0.000 0.197 187 D C 1.711 178.052 176.300 0.068 0.000 0.987 187 D CA 0.929 54.951 54.000 0.036 0.000 0.829 187 D CB -0.424 40.398 40.800 0.037 0.000 0.961 187 D HN 0.400 nan 8.370 nan 0.000 0.460 188 Y N 1.038 121.319 120.300 -0.033 0.000 2.181 188 Y HA -0.157 4.397 4.550 0.005 0.000 0.288 188 Y C 2.122 177.993 175.900 -0.048 0.000 1.146 188 Y CA 0.881 58.963 58.100 -0.030 0.000 1.164 188 Y CB -0.450 37.999 38.460 -0.019 0.000 0.982 188 Y HN -0.073 nan 8.280 nan 0.000 0.515 189 L N 0.035 121.200 121.223 -0.098 0.000 2.083 189 L HA -0.235 4.109 4.340 0.005 0.000 0.209 189 L C 2.185 178.916 176.870 -0.232 0.000 1.083 189 L CA 1.855 56.569 54.840 -0.211 0.000 0.752 189 L CB -0.709 41.259 42.059 -0.152 0.000 0.899 189 L HN 0.316 nan 8.230 nan 0.000 0.433 190 M N -0.779 118.723 119.600 -0.164 0.000 2.080 190 M HA -0.264 4.219 4.480 0.005 0.000 0.260 190 M C 2.330 178.615 176.300 -0.024 0.000 1.068 190 M CA 2.107 57.351 55.300 -0.093 0.000 1.109 190 M CB -0.501 32.092 32.600 -0.013 0.000 1.342 190 M HN 0.220 nan 8.290 nan 0.000 0.405 191 K N 1.469 121.821 120.400 -0.081 0.000 2.026 191 K HA -0.183 4.141 4.320 0.005 0.000 0.208 191 K C 1.802 178.315 176.600 -0.146 0.000 1.048 191 K CA 1.802 58.036 56.287 -0.089 0.000 0.929 191 K CB -0.340 32.106 32.500 -0.089 0.000 0.713 191 K HN 0.537 nan 8.250 nan 0.000 0.439 192 I N -1.558 118.832 120.570 -0.301 0.000 2.546 192 I HA -0.128 4.045 4.170 0.005 0.000 0.255 192 I C 1.825 177.873 176.117 -0.116 0.000 1.163 192 I CA 0.913 62.040 61.300 -0.289 0.000 1.457 192 I CB -0.231 37.470 38.000 -0.499 0.000 1.092 192 I HN 0.069 nan 8.210 nan 0.000 0.434 193 L N 1.049 122.247 121.223 -0.041 0.000 2.156 193 L HA -0.081 4.262 4.340 0.005 0.000 0.208 193 L C 2.616 179.663 176.870 0.296 0.000 1.095 193 L CA 1.372 56.318 54.840 0.177 0.000 0.770 193 L CB -0.669 41.476 42.059 0.143 0.000 0.914 193 L HN 0.281 nan 8.230 nan 0.000 0.439 194 T N -0.840 113.832 114.554 0.197 0.000 2.777 194 T HA -0.163 4.190 4.350 0.005 0.000 0.266 194 T C 1.686 176.403 174.700 0.028 0.000 1.040 194 T CA 1.139 63.320 62.100 0.135 0.000 1.141 194 T CB -0.088 68.841 68.868 0.101 0.000 0.868 194 T HN 0.361 nan 8.240 nan 0.000 0.444 195 E N 0.671 120.864 120.200 -0.012 0.000 2.153 195 E HA -0.143 4.210 4.350 0.005 0.000 0.194 195 E C 2.339 178.899 176.600 -0.067 0.000 0.988 195 E CA 0.721 57.092 56.400 -0.049 0.000 0.811 195 E CB -0.084 29.573 29.700 -0.072 0.000 0.746 195 E HN 0.145 nan 8.360 nan 0.000 0.466 196 R N -0.076 120.388 120.500 -0.060 0.000 2.152 196 R HA -0.104 4.239 4.340 0.005 0.000 0.232 196 R C 1.236 177.393 176.300 -0.237 0.000 1.117 196 R CA 1.794 57.825 56.100 -0.113 0.000 0.981 196 R CB -0.106 30.166 30.300 -0.047 0.000 0.870 196 R HN 0.250 nan 8.270 nan 0.000 0.451 197 G N -3.446 105.217 108.800 -0.229 0.000 2.273 197 G HA2 -0.185 3.778 3.960 0.005 0.000 0.162 197 G HA3 -0.185 3.778 3.960 0.005 0.000 0.162 197 G C -0.401 174.313 174.900 -0.310 0.000 1.006 197 G CA -0.124 44.810 45.100 -0.276 0.000 0.704 197 G HN 0.184 nan 8.290 nan 0.000 0.487 198 Y N 0.923 121.215 120.300 -0.012 0.000 2.282 198 Y HA 0.720 5.273 4.550 0.005 0.000 0.335 198 Y C 1.079 176.888 175.900 -0.153 0.000 1.335 198 Y CA -0.322 57.725 58.100 -0.088 0.000 1.529 198 Y CB 1.045 39.505 38.460 -0.001 0.000 1.429 198 Y HN 0.082 nan 8.280 nan 0.000 0.563 199 S N 0.804 116.398 115.700 -0.177 0.000 2.745 199 S HA 0.544 5.017 4.470 0.005 0.000 0.283 199 S C -1.830 172.522 174.600 -0.414 0.000 1.170 199 S CA -0.494 57.591 58.200 -0.192 0.000 1.119 199 S CB -0.763 62.356 63.200 -0.135 0.000 1.035 199 S HN 0.391 nan 8.310 nan 0.000 0.483 200 F N 4.135 124.105 119.950 0.033 0.000 2.434 200 F HA 0.543 5.073 4.527 0.006 0.000 0.355 200 F C 0.621 176.421 175.800 0.001 0.000 1.115 200 F CA -0.454 57.550 58.000 0.007 0.000 1.010 200 F CB 1.809 40.800 39.000 -0.014 0.000 1.234 200 F HN 0.380 nan 8.300 nan 0.000 0.439 201 V N 0.029 120.026 119.914 0.138 0.000 3.151 201 V HA -0.005 4.118 4.120 0.005 0.000 0.235 201 V C 0.868 177.002 176.094 0.066 0.000 1.501 201 V CA 0.801 63.149 62.300 0.081 0.000 1.211 201 V CB 0.849 32.696 31.823 0.040 0.000 1.049 201 V HN 0.701 nan 8.190 nan 0.000 0.455 202 T N -1.883 112.709 114.554 0.062 0.000 2.788 202 T HA 0.100 4.453 4.350 0.005 0.000 0.287 202 T C 1.260 175.996 174.700 0.060 0.000 1.007 202 T CA 0.687 62.816 62.100 0.050 0.000 1.005 202 T CB 1.208 70.098 68.868 0.037 0.000 1.012 202 T HN 0.161 nan 8.240 nan 0.000 0.530 203 T N 1.261 115.843 114.554 0.047 0.000 2.720 203 T HA -0.055 4.298 4.350 0.005 0.000 0.268 203 T C 2.368 177.099 174.700 0.053 0.000 1.037 203 T CA 1.479 63.607 62.100 0.048 0.000 1.144 203 T CB -0.869 68.022 68.868 0.039 0.000 0.864 203 T HN 0.801 nan 8.240 nan 0.000 0.444 204 A N 1.387 124.238 122.820 0.052 0.000 1.933 204 A HA -0.107 4.216 4.320 0.005 0.000 0.218 204 A C 2.166 179.804 177.584 0.089 0.000 1.175 204 A CA 1.533 53.605 52.037 0.058 0.000 0.628 204 A CB -0.479 18.549 19.000 0.047 0.000 0.814 204 A HN 0.557 nan 8.150 nan 0.000 0.444 205 E N -0.894 119.374 120.200 0.114 0.000 2.204 205 E HA -0.147 4.206 4.350 0.005 0.000 0.194 205 E C 2.214 178.915 176.600 0.169 0.000 0.989 205 E CA 0.831 57.358 56.400 0.212 0.000 0.824 205 E CB -0.108 29.741 29.700 0.249 0.000 0.756 205 E HN 0.613 nan 8.360 nan 0.000 0.477 206 R N 1.026 121.583 120.500 0.095 0.000 2.096 206 R HA -0.155 4.188 4.340 0.005 0.000 0.235 206 R C 1.784 178.091 176.300 0.013 0.000 1.127 206 R CA 1.258 57.381 56.100 0.039 0.000 0.968 206 R CB 0.130 30.454 30.300 0.039 0.000 0.861 206 R HN 0.062 nan 8.270 nan 0.000 0.440 207 E N 0.581 120.803 120.200 0.036 0.000 2.106 207 E HA -0.183 4.170 4.350 0.005 0.000 0.192 207 E C 2.073 178.686 176.600 0.022 0.000 0.984 207 E CA 1.107 57.526 56.400 0.030 0.000 0.806 207 E CB -0.164 29.563 29.700 0.044 0.000 0.750 207 E HN 0.481 nan 8.360 nan 0.000 0.458 208 I N 0.692 121.287 120.570 0.043 0.000 2.179 208 I HA -0.233 3.940 4.170 0.005 0.000 0.242 208 I C 2.441 178.466 176.117 -0.153 0.000 1.088 208 I CA 0.781 62.106 61.300 0.042 0.000 1.357 208 I CB -0.303 37.796 38.000 0.165 0.000 1.051 208 I HN -0.084 nan 8.210 nan 0.000 0.409 209 V N 0.758 120.525 119.914 -0.246 0.000 2.407 209 V HA -0.279 3.844 4.120 0.005 0.000 0.248 209 V C 2.617 178.567 176.094 -0.240 0.000 1.055 209 V CA 1.773 63.830 62.300 -0.405 0.000 1.049 209 V CB -0.855 30.711 31.823 -0.429 0.000 0.662 209 V HN 0.411 nan 8.190 nan 0.000 0.455 210 R N 0.113 120.537 120.500 -0.126 0.000 2.103 210 R HA -0.262 4.081 4.340 0.005 0.000 0.242 210 R C 2.111 178.369 176.300 -0.070 0.000 1.142 210 R CA 2.439 58.496 56.100 -0.071 0.000 0.960 210 R CB -0.441 29.843 30.300 -0.027 0.000 0.858 210 R HN 0.618 nan 8.270 nan 0.000 0.439 211 D N -0.096 120.266 120.400 -0.063 0.000 2.117 211 D HA -0.103 4.541 4.640 0.005 0.000 0.198 211 D C 1.978 178.231 176.300 -0.078 0.000 0.982 211 D CA 1.197 55.190 54.000 -0.012 0.000 0.828 211 D CB 0.002 40.860 40.800 0.097 0.000 0.967 211 D HN 0.268 nan 8.370 nan 0.000 0.464 212 I N 0.415 120.793 120.570 -0.320 0.000 2.118 212 I HA -0.294 3.880 4.170 0.005 0.000 0.241 212 I C 2.531 178.540 176.117 -0.180 0.000 1.070 212 I CA 1.241 62.262 61.300 -0.466 0.000 1.327 212 I CB -0.410 37.155 38.000 -0.725 0.000 1.034 212 I HN 0.077 nan 8.210 nan 0.000 0.405 213 K N 1.280 121.599 120.400 -0.135 0.000 2.020 213 K HA -0.252 4.071 4.320 0.005 0.000 0.212 213 K C 1.933 178.558 176.600 0.043 0.000 1.050 213 K CA 2.024 58.309 56.287 -0.003 0.000 0.929 213 K CB -0.113 32.395 32.500 0.015 0.000 0.714 213 K HN 0.373 nan 8.250 nan 0.000 0.443 214 E N -0.148 120.042 120.200 -0.016 0.000 2.204 214 E HA -0.132 4.221 4.350 0.005 0.000 0.194 214 E C 1.891 178.486 176.600 -0.008 0.000 0.989 214 E CA 0.953 57.327 56.400 -0.045 0.000 0.824 214 E CB 0.201 29.871 29.700 -0.050 0.000 0.756 214 E HN 0.315 nan 8.360 nan 0.000 0.477 215 K N -0.168 120.251 120.400 0.032 0.000 2.202 215 K HA 0.119 4.442 4.320 0.005 0.000 0.201 215 K C 1.726 178.385 176.600 0.098 0.000 1.051 215 K CA 0.484 56.814 56.287 0.071 0.000 0.977 215 K CB 0.477 33.052 32.500 0.124 0.000 0.792 215 K HN 0.046 nan 8.250 nan 0.000 0.469 216 L N -0.102 121.185 121.223 0.106 0.000 2.749 216 L HA 0.195 4.539 4.340 0.005 0.000 0.242 216 L C 0.396 177.412 176.870 0.243 0.000 1.103 216 L CA -0.415 54.517 54.840 0.152 0.000 0.906 216 L CB 0.872 42.999 42.059 0.114 0.000 1.228 216 L HN 0.049 nan 8.230 nan 0.000 0.517 217 C N 0.865 120.311 119.300 0.245 0.000 2.604 217 C HA 0.377 4.840 4.460 0.005 0.000 0.396 217 C C 0.020 175.305 174.990 0.492 0.000 1.282 217 C CA -0.379 58.825 59.018 0.310 0.000 2.292 217 C CB -0.448 27.476 27.740 0.307 0.000 2.633 217 C HN 0.388 nan 8.230 nan 0.000 0.620 218 Y N -1.184 119.276 120.300 0.267 0.000 2.670 218 Y HA 0.707 5.261 4.550 0.005 0.000 0.334 218 Y C -1.209 174.808 175.900 0.195 0.000 1.185 218 Y CA -1.426 56.830 58.100 0.259 0.000 1.053 218 Y CB 0.429 39.006 38.460 0.196 0.000 1.298 218 Y HN 0.269 nan 8.280 nan 0.000 0.459 219 V N 2.767 122.846 119.914 0.275 0.000 2.370 219 V HA 0.719 4.842 4.120 0.005 0.000 0.279 219 V C 0.412 176.614 176.094 0.180 0.000 1.029 219 V CA -0.390 61.988 62.300 0.129 0.000 0.870 219 V CB 0.628 32.552 31.823 0.167 0.000 0.984 219 V HN 1.040 nan 8.190 nan 0.000 0.451 220 A N 4.208 127.071 122.820 0.072 0.000 2.425 220 A HA 0.410 4.734 4.320 0.005 0.000 0.249 220 A C 0.913 178.491 177.584 -0.009 0.000 1.084 220 A CA -0.226 51.840 52.037 0.048 0.000 0.781 220 A CB 0.346 19.264 19.000 -0.136 0.000 1.019 220 A HN 0.892 nan 8.150 nan 0.000 0.490 221 L N 0.977 122.191 121.223 -0.015 0.000 2.072 221 L HA 0.060 4.403 4.340 0.005 0.000 0.205 221 L C 0.490 177.310 176.870 -0.085 0.000 1.079 221 L CA 1.921 56.726 54.840 -0.059 0.000 0.752 221 L CB -0.036 42.001 42.059 -0.036 0.000 0.906 221 L HN 0.741 nan 8.230 nan 0.000 0.436 222 D N -1.398 118.962 120.400 -0.067 0.000 2.469 222 D HA 0.022 4.665 4.640 0.005 0.000 0.251 222 D C 0.608 176.891 176.300 -0.029 0.000 1.173 222 D CA -0.438 53.531 54.000 -0.051 0.000 0.882 222 D CB 1.018 41.782 40.800 -0.059 0.000 1.129 222 D HN 0.095 nan 8.370 nan 0.000 0.549 223 F N 4.127 124.010 119.950 -0.111 0.000 2.102 223 F HA -0.137 4.393 4.527 0.006 0.000 0.298 223 F C 1.861 177.663 175.800 0.005 0.000 1.105 223 F CA 1.452 59.426 58.000 -0.044 0.000 1.239 223 F CB 0.338 39.351 39.000 0.021 0.000 0.991 223 F HN 0.345 nan 8.300 nan 0.000 0.474 224 E N 0.613 120.762 120.200 -0.085 0.000 2.077 224 E HA -0.207 4.146 4.350 0.005 0.000 0.193 224 E C 1.907 178.397 176.600 -0.183 0.000 0.989 224 E CA 1.298 57.601 56.400 -0.162 0.000 0.800 224 E CB -0.815 28.877 29.700 -0.013 0.000 0.746 224 E HN 0.459 nan 8.360 nan 0.000 0.452 225 N N 1.040 119.656 118.700 -0.139 0.000 2.149 225 N HA -0.171 4.572 4.740 0.005 0.000 0.188 225 N C 1.816 177.212 175.510 -0.190 0.000 1.019 225 N CA 1.107 54.078 53.050 -0.132 0.000 0.857 225 N CB -0.299 38.128 38.487 -0.101 0.000 0.997 225 N HN 0.200 nan 8.380 nan 0.000 0.426 226 E N 0.159 120.173 120.200 -0.310 0.000 2.072 226 E HA 0.018 4.371 4.350 0.005 0.000 0.191 226 E C 1.815 178.213 176.600 -0.336 0.000 0.985 226 E CA 0.764 56.869 56.400 -0.492 0.000 0.801 226 E CB -0.035 29.081 29.700 -0.974 0.000 0.750 226 E HN 0.121 nan 8.360 nan 0.000 0.452 227 M N 0.025 119.463 119.600 -0.270 0.000 2.108 227 M HA -0.127 4.356 4.480 0.005 0.000 0.261 227 M C 2.289 178.562 176.300 -0.045 0.000 1.066 227 M CA 1.649 56.907 55.300 -0.070 0.000 1.107 227 M CB -1.178 31.248 32.600 -0.290 0.000 1.356 227 M HN 0.251 nan 8.290 nan 0.000 0.406 228 A N -0.246 122.519 122.820 -0.090 0.000 1.877 228 A HA -0.144 4.179 4.320 0.005 0.000 0.216 228 A C 2.312 179.877 177.584 -0.031 0.000 1.186 228 A CA 2.296 54.301 52.037 -0.054 0.000 0.620 228 A CB -1.137 17.827 19.000 -0.060 0.000 0.822 228 A HN 0.477 nan 8.150 nan 0.000 0.443 229 T N 0.433 114.960 114.554 -0.045 0.000 2.684 229 T HA -0.078 4.275 4.350 0.005 0.000 0.267 229 T C 2.204 176.919 174.700 0.025 0.000 1.036 229 T CA 1.759 63.846 62.100 -0.022 0.000 1.148 229 T CB -0.511 68.327 68.868 -0.050 0.000 0.863 229 T HN 0.612 nan 8.240 nan 0.000 0.436 230 A N 1.210 124.075 122.820 0.074 0.000 1.972 230 A HA 0.149 4.472 4.320 0.005 0.000 0.219 230 A C 2.544 180.170 177.584 0.071 0.000 1.169 230 A CA 1.778 53.895 52.037 0.134 0.000 0.635 230 A CB -0.870 18.295 19.000 0.275 0.000 0.810 230 A HN 0.523 nan 8.150 nan 0.000 0.446 231 A N -0.124 122.720 122.820 0.039 0.000 2.016 231 A HA 0.055 4.379 4.320 0.005 0.000 0.217 231 A C 2.345 179.936 177.584 0.012 0.000 1.162 231 A CA 1.851 53.898 52.037 0.017 0.000 0.662 231 A CB -0.503 18.497 19.000 0.001 0.000 0.812 231 A HN 0.876 nan 8.150 nan 0.000 0.450 232 S N -1.075 114.632 115.700 0.012 0.000 2.492 232 S HA 0.236 4.710 4.470 0.005 0.000 0.218 232 S C 0.742 175.349 174.600 0.012 0.000 1.016 232 S CA 0.556 58.760 58.200 0.007 0.000 0.916 232 S CB -0.297 62.902 63.200 -0.001 0.000 0.791 232 S HN 0.967 nan 8.310 nan 0.000 0.513 233 S N 0.746 116.459 115.700 0.021 0.000 2.625 233 S HA 0.550 5.023 4.470 0.005 0.000 0.271 233 S C 0.112 174.735 174.600 0.039 0.000 1.161 233 S CA -0.094 58.120 58.200 0.024 0.000 0.820 233 S CB 1.193 64.404 63.200 0.018 0.000 1.137 233 S HN 0.406 nan 8.310 nan 0.000 0.470 234 S N 0.133 115.856 115.700 0.039 0.000 2.671 234 S HA 0.069 4.543 4.470 0.005 0.000 0.220 234 S C 1.615 176.249 174.600 0.057 0.000 0.951 234 S CA 0.356 58.587 58.200 0.052 0.000 0.932 234 S CB -0.869 62.359 63.200 0.046 0.000 0.777 234 S HN 1.157 nan 8.310 nan 0.000 0.508 235 S N 2.131 117.860 115.700 0.048 0.000 2.419 235 S HA -0.027 4.446 4.470 0.005 0.000 0.235 235 S C 1.470 176.106 174.600 0.060 0.000 1.019 235 S CA 0.873 59.098 58.200 0.041 0.000 0.982 235 S CB -0.776 62.438 63.200 0.024 0.000 0.789 235 S HN 0.634 nan 8.310 nan 0.000 0.490 236 L N 0.562 121.846 121.223 0.101 0.000 2.607 236 L HA 0.333 4.676 4.340 0.005 0.000 0.228 236 L C 0.634 177.614 176.870 0.182 0.000 1.123 236 L CA -0.010 54.928 54.840 0.164 0.000 0.890 236 L CB -0.205 42.016 42.059 0.270 0.000 1.103 236 L HN 0.278 nan 8.230 nan 0.000 0.468 237 E N 1.251 121.531 120.200 0.132 0.000 2.366 237 E HA 0.242 4.595 4.350 0.005 0.000 0.266 237 E C -0.331 176.336 176.600 0.111 0.000 1.051 237 E CA -0.061 56.413 56.400 0.124 0.000 0.884 237 E CB 0.896 30.656 29.700 0.100 0.000 1.006 237 E HN -0.085 nan 8.360 nan 0.000 0.417 238 K N 1.265 121.735 120.400 0.118 0.000 2.427 238 K HA 0.265 4.588 4.320 0.005 0.000 0.252 238 K C -0.698 175.971 176.600 0.114 0.000 0.931 238 K CA -0.607 55.746 56.287 0.110 0.000 0.793 238 K CB 2.052 34.627 32.500 0.125 0.000 1.211 238 K HN 0.626 nan 8.250 nan 0.000 0.426 239 S N 1.655 117.416 115.700 0.103 0.000 2.586 239 S HA 0.466 4.939 4.470 0.005 0.000 0.274 239 S C -0.640 174.052 174.600 0.153 0.000 1.281 239 S CA -0.467 57.798 58.200 0.108 0.000 1.035 239 S CB 0.679 63.921 63.200 0.070 0.000 0.962 239 S HN 0.566 nan 8.310 nan 0.000 0.512 240 Y N 0.831 121.133 120.300 0.004 0.000 2.386 240 Y HA 0.400 4.953 4.550 0.005 0.000 0.334 240 Y C -0.479 175.417 175.900 -0.007 0.000 1.002 240 Y CA -0.657 57.440 58.100 -0.006 0.000 1.068 240 Y CB 1.538 39.982 38.460 -0.025 0.000 1.203 240 Y HN 0.914 nan 8.280 nan 0.000 0.443 241 E N 6.825 126.781 120.200 -0.406 0.000 2.180 241 E HA 0.298 4.651 4.350 0.005 0.000 0.283 241 E C -0.982 175.405 176.600 -0.356 0.000 1.061 241 E CA -0.364 55.864 56.400 -0.286 0.000 0.861 241 E CB 0.607 30.170 29.700 -0.229 0.000 1.056 241 E HN 0.744 nan 8.360 nan 0.000 0.407 242 L N 6.058 127.255 121.223 -0.044 0.000 2.453 242 L HA 0.147 4.490 4.340 0.005 0.000 0.261 242 L C -1.433 175.441 176.870 0.008 0.000 1.179 242 L CA -1.610 53.277 54.840 0.078 0.000 0.813 242 L CB 0.159 42.296 42.059 0.129 0.000 1.110 242 L HN 0.513 nan 8.230 nan 0.000 0.466 243 P HA -0.226 nan 4.420 nan 0.000 0.218 243 P C 0.626 177.929 177.300 0.004 0.000 1.152 243 P CA 1.447 64.557 63.100 0.017 0.000 0.857 243 P CB -0.046 31.679 31.700 0.041 0.000 0.787 244 D N -2.409 117.998 120.400 0.011 0.000 2.336 244 D HA 0.065 4.709 4.640 0.005 0.000 0.229 244 D C 1.449 177.747 176.300 -0.003 0.000 1.061 244 D CA 0.750 54.752 54.000 0.003 0.000 0.875 244 D CB -0.767 40.036 40.800 0.006 0.000 0.904 244 D HN 0.295 nan 8.370 nan 0.000 0.525 245 G N 0.079 108.873 108.800 -0.011 0.000 2.234 245 G HA2 -0.315 3.648 3.960 0.005 0.000 0.235 245 G HA3 -0.315 3.648 3.960 0.005 0.000 0.235 245 G C 0.149 175.043 174.900 -0.010 0.000 0.997 245 G CA 0.118 45.207 45.100 -0.018 0.000 0.623 245 G HN 0.593 nan 8.290 nan 0.000 0.514 246 Q N 1.022 120.824 119.800 0.004 0.000 2.274 246 Q HA 0.409 4.752 4.340 0.005 0.000 0.280 246 Q C -0.156 175.858 176.000 0.023 0.000 1.047 246 Q CA 0.070 55.884 55.803 0.018 0.000 0.907 246 Q CB 0.707 29.460 28.738 0.025 0.000 1.171 246 Q HN 0.279 nan 8.270 nan 0.000 0.381 247 V N 7.269 127.201 119.914 0.030 0.000 2.383 247 V HA 0.328 4.452 4.120 0.005 0.000 0.275 247 V C 0.297 176.434 176.094 0.073 0.000 1.036 247 V CA -0.399 61.924 62.300 0.038 0.000 0.889 247 V CB 0.733 32.571 31.823 0.026 0.000 0.985 247 V HN 0.702 nan 8.190 nan 0.000 0.459 248 I N 1.929 122.544 120.570 0.076 0.000 2.863 248 I HA 0.766 4.939 4.170 0.005 0.000 0.311 248 I C -0.061 176.118 176.117 0.102 0.000 1.026 248 I CA -0.378 60.953 61.300 0.052 0.000 1.077 248 I CB 2.370 40.201 38.000 -0.281 0.000 1.262 248 I HN 0.388 nan 8.210 nan 0.000 0.461 249 T N 4.418 119.081 114.554 0.181 0.000 2.794 249 T HA 0.660 5.014 4.350 0.005 0.000 0.280 249 T C -0.386 174.411 174.700 0.161 0.000 0.987 249 T CA -0.147 62.056 62.100 0.172 0.000 0.993 249 T CB 1.147 70.124 68.868 0.183 0.000 0.939 249 T HN 0.360 nan 8.240 nan 0.000 0.449 250 I N 2.547 123.181 120.570 0.108 0.000 2.389 250 I HA 0.572 4.745 4.170 0.005 0.000 0.288 250 I C 0.902 177.072 176.117 0.089 0.000 0.999 250 I CA -0.227 61.117 61.300 0.072 0.000 1.129 250 I CB 1.672 39.679 38.000 0.011 0.000 1.288 250 I HN 0.799 nan 8.210 nan 0.000 0.444 251 G N 3.706 112.544 108.800 0.064 0.000 3.157 251 G HA2 0.050 4.013 3.960 0.005 0.000 0.206 251 G HA3 0.050 4.013 3.960 0.005 0.000 0.206 251 G C 0.829 175.732 174.900 0.005 0.000 1.903 251 G CA 0.100 45.245 45.100 0.074 0.000 0.771 251 G HN 0.595 nan 8.290 nan 0.000 0.750 252 N N 1.069 119.706 118.700 -0.104 0.000 2.443 252 N HA -0.040 4.704 4.740 0.005 0.000 0.184 252 N C 1.447 176.512 175.510 -0.742 0.000 1.037 252 N CA 1.561 54.299 53.050 -0.519 0.000 0.896 252 N CB -0.343 37.932 38.487 -0.352 0.000 0.959 252 N HN 0.454 nan 8.380 nan 0.000 0.442 253 E N 0.694 120.686 120.200 -0.346 0.000 2.209 253 E HA -0.091 4.263 4.350 0.005 0.000 0.196 253 E C 1.855 178.295 176.600 -0.267 0.000 0.993 253 E CA 0.872 57.103 56.400 -0.281 0.000 0.819 253 E CB -0.159 29.437 29.700 -0.173 0.000 0.745 253 E HN 0.449 nan 8.360 nan 0.000 0.477 254 R N -0.263 120.110 120.500 -0.213 0.000 2.103 254 R HA -0.179 4.164 4.340 0.005 0.000 0.242 254 R C 1.995 178.168 176.300 -0.212 0.000 1.142 254 R CA 1.963 58.017 56.100 -0.077 0.000 0.960 254 R CB -0.426 29.989 30.300 0.192 0.000 0.858 254 R HN 0.419 nan 8.270 nan 0.000 0.439 255 F N -1.840 117.920 119.950 -0.315 0.000 2.694 255 F HA 0.357 4.887 4.527 0.005 0.000 0.292 255 F C 1.837 177.624 175.800 -0.020 0.000 1.121 255 F CA -0.526 57.239 58.000 -0.392 0.000 1.352 255 F CB -0.187 38.420 39.000 -0.655 0.000 1.107 255 F HN -0.324 nan 8.300 nan 0.000 0.597 256 R N 0.316 120.643 120.500 -0.288 0.000 2.115 256 R HA -0.119 4.225 4.340 0.005 0.000 0.230 256 R C 2.369 178.780 176.300 0.183 0.000 1.111 256 R CA 1.396 57.546 56.100 0.083 0.000 0.976 256 R CB -0.958 29.315 30.300 -0.046 0.000 0.870 256 R HN 0.586 nan 8.270 nan 0.000 0.445 257 C N 1.649 120.980 119.300 0.053 0.000 2.418 257 C HA -0.011 4.452 4.460 0.005 0.000 0.280 257 C C -0.537 174.444 174.990 -0.016 0.000 1.223 257 C CA 0.790 59.889 59.018 0.135 0.000 1.736 257 C CB -1.003 26.752 27.740 0.024 0.000 2.056 257 C HN 0.293 nan 8.230 nan 0.000 0.459 258 P HA -0.042 nan 4.420 nan 0.000 0.233 258 P C 1.088 178.264 177.300 -0.207 0.000 1.167 258 P CA 1.476 64.310 63.100 -0.443 0.000 0.770 258 P CB -0.329 30.775 31.700 -0.993 0.000 0.837 259 E N 0.516 120.644 120.200 -0.120 0.000 2.209 259 E HA -0.138 4.216 4.350 0.005 0.000 0.196 259 E C 1.657 178.020 176.600 -0.395 0.000 0.993 259 E CA 1.542 57.819 56.400 -0.206 0.000 0.819 259 E CB -1.245 28.211 29.700 -0.406 0.000 0.745 259 E HN 0.093 nan 8.360 nan 0.000 0.477 260 T N 0.857 115.211 114.554 -0.333 0.000 2.721 260 T HA -0.194 4.160 4.350 0.005 0.000 0.268 260 T C 1.693 176.155 174.700 -0.396 0.000 1.038 260 T CA 1.453 63.279 62.100 -0.455 0.000 1.145 260 T CB -0.278 68.366 68.868 -0.373 0.000 0.858 260 T HN 0.190 nan 8.240 nan 0.000 0.459 261 L N -0.584 120.442 121.223 -0.328 0.000 2.079 261 L HA -0.062 4.281 4.340 0.005 0.000 0.210 261 L C 2.089 178.670 176.870 -0.481 0.000 1.081 261 L CA 1.450 56.048 54.840 -0.403 0.000 0.752 261 L CB -0.521 41.242 42.059 -0.494 0.000 0.896 261 L HN 0.263 nan 8.230 nan 0.000 0.433 262 F N -1.020 118.753 119.950 -0.294 0.000 2.569 262 F HA 0.053 4.584 4.527 0.005 0.000 0.295 262 F C 1.084 176.699 175.800 -0.307 0.000 1.115 262 F CA 0.318 58.154 58.000 -0.272 0.000 1.450 262 F CB 0.191 38.944 39.000 -0.412 0.000 1.107 262 F HN 0.031 nan 8.300 nan 0.000 0.563 263 Q N 0.231 119.797 119.800 -0.389 0.000 3.064 263 Q HA 0.191 4.534 4.340 0.005 0.000 0.258 263 Q C -2.163 173.489 176.000 -0.579 0.000 0.972 263 Q CA -1.495 53.961 55.803 -0.578 0.000 0.761 263 Q CB 1.203 29.281 28.738 -1.101 0.000 1.281 263 Q HN 0.037 nan 8.270 nan 0.000 0.455 264 P HA -0.191 nan 4.420 nan 0.000 0.223 264 P C 1.374 178.581 177.300 -0.155 0.000 1.144 264 P CA 1.221 64.180 63.100 -0.235 0.000 0.783 264 P CB 0.227 31.830 31.700 -0.162 0.000 0.771 265 S N -1.878 113.755 115.700 -0.111 0.000 2.469 265 S HA -0.166 4.308 4.470 0.005 0.000 0.238 265 S C 1.687 176.371 174.600 0.141 0.000 0.998 265 S CA 0.765 58.974 58.200 0.014 0.000 0.957 265 S CB -1.517 61.712 63.200 0.049 0.000 0.764 265 S HN -0.053 nan 8.310 nan 0.000 0.514 266 F N 2.677 122.517 119.950 -0.182 0.000 2.202 266 F HA 0.083 4.614 4.527 0.006 0.000 0.301 266 F C 1.884 177.509 175.800 -0.291 0.000 1.082 266 F CA 0.153 58.001 58.000 -0.254 0.000 1.313 266 F CB -0.683 38.027 39.000 -0.483 0.000 1.024 266 F HN 0.422 nan 8.300 nan 0.000 0.495 267 I N -3.622 116.889 120.570 -0.099 0.000 3.927 267 I HA 0.553 4.727 4.170 0.005 0.000 0.332 267 I C 1.264 177.367 176.117 -0.023 0.000 1.485 267 I CA 0.470 61.721 61.300 -0.082 0.000 1.131 267 I CB -0.061 37.853 38.000 -0.143 0.000 1.092 267 I HN 0.114 nan 8.210 nan 0.000 0.410 268 G N 1.688 110.488 108.800 -0.001 0.000 2.143 268 G HA2 -0.246 3.717 3.960 0.005 0.000 0.249 268 G HA3 -0.246 3.717 3.960 0.005 0.000 0.249 268 G C 0.030 174.921 174.900 -0.015 0.000 0.981 268 G CA 0.086 45.188 45.100 0.004 0.000 0.665 268 G HN 0.436 nan 8.290 nan 0.000 0.528 269 M N -0.202 119.376 119.600 -0.036 0.000 2.233 269 M HA 0.417 4.900 4.480 0.005 0.000 0.355 269 M C 1.126 177.401 176.300 -0.042 0.000 1.191 269 M CA -0.569 54.703 55.300 -0.047 0.000 1.101 269 M CB 1.472 34.029 32.600 -0.073 0.000 1.592 269 M HN 0.051 nan 8.290 nan 0.000 0.461 270 E N 1.246 121.425 120.200 -0.034 0.000 2.482 270 E HA 0.041 4.395 4.350 0.005 0.000 0.196 270 E C -0.282 176.295 176.600 -0.038 0.000 1.047 270 E CA 0.232 56.615 56.400 -0.028 0.000 0.869 270 E CB 0.246 29.934 29.700 -0.019 0.000 0.836 270 E HN 0.608 nan 8.360 nan 0.000 0.520 271 S N 0.384 116.052 115.700 -0.054 0.000 2.576 271 S HA 0.373 4.846 4.470 0.005 0.000 0.272 271 S C 0.280 174.840 174.600 -0.067 0.000 1.352 271 S CA -0.108 58.054 58.200 -0.063 0.000 1.021 271 S CB 1.041 64.193 63.200 -0.080 0.000 0.887 271 S HN 0.387 nan 8.310 nan 0.000 0.542 272 A N 1.624 124.403 122.820 -0.068 0.000 2.445 272 A HA 0.542 4.865 4.320 0.005 0.000 0.242 272 A C 0.942 178.474 177.584 -0.087 0.000 1.075 272 A CA -0.033 51.957 52.037 -0.078 0.000 0.777 272 A CB -0.420 18.526 19.000 -0.090 0.000 1.013 272 A HN 0.921 nan 8.150 nan 0.000 0.493 273 G N -0.108 108.664 108.800 -0.047 0.000 2.616 273 G HA2 0.391 4.354 3.960 0.005 0.000 0.268 273 G HA3 0.391 4.354 3.960 0.005 0.000 0.268 273 G C 1.023 175.910 174.900 -0.022 0.000 1.213 273 G CA -0.048 45.051 45.100 -0.001 0.000 0.926 273 G HN 1.194 nan 8.290 nan 0.000 0.523 274 I N -1.615 118.878 120.570 -0.128 0.000 2.454 274 I HA -0.166 4.008 4.170 0.005 0.000 0.254 274 I C 2.252 178.374 176.117 0.009 0.000 1.156 274 I CA 1.661 62.864 61.300 -0.163 0.000 1.433 274 I CB -0.554 37.236 38.000 -0.350 0.000 1.082 274 I HN 0.618 nan 8.210 nan 0.000 0.432 275 H N 1.628 120.683 119.070 -0.025 0.000 2.389 275 H HA -0.034 4.525 4.556 0.005 0.000 0.299 275 H C 1.544 176.939 175.328 0.112 0.000 1.081 275 H CA 1.742 57.867 56.048 0.128 0.000 1.345 275 H CB -0.917 29.002 29.762 0.261 0.000 1.393 275 H HN 0.527 nan 8.280 nan 0.000 0.520 276 E N 0.548 120.420 120.200 -0.547 0.000 2.112 276 E HA -0.084 4.269 4.350 0.005 0.000 0.190 276 E C 2.398 178.950 176.600 -0.080 0.000 0.979 276 E CA 1.570 57.767 56.400 -0.338 0.000 0.814 276 E CB 0.060 29.503 29.700 -0.429 0.000 0.762 276 E HN 0.733 nan 8.360 nan 0.000 0.460 277 T N -1.086 113.414 114.554 -0.091 0.000 2.821 277 T HA -0.132 4.221 4.350 0.005 0.000 0.267 277 T C 2.078 176.756 174.700 -0.036 0.000 1.046 277 T CA 1.584 63.649 62.100 -0.059 0.000 1.139 277 T CB -0.617 68.206 68.868 -0.075 0.000 0.871 277 T HN -0.042 nan 8.240 nan 0.000 0.454 278 T N 0.941 115.491 114.554 -0.007 0.000 2.674 278 T HA -0.086 4.267 4.350 0.005 0.000 0.265 278 T C 1.483 176.184 174.700 0.003 0.000 1.039 278 T CA 1.616 63.718 62.100 0.004 0.000 1.150 278 T CB -0.717 68.183 68.868 0.054 0.000 0.864 278 T HN 0.540 nan 8.240 nan 0.000 0.427 279 Y N 2.909 123.181 120.300 -0.046 0.000 2.128 279 Y HA -0.211 4.343 4.550 0.006 0.000 0.284 279 Y C 2.226 178.096 175.900 -0.050 0.000 1.154 279 Y CA 1.464 59.546 58.100 -0.029 0.000 1.149 279 Y CB -0.584 37.889 38.460 0.023 0.000 0.976 279 Y HN 0.114 nan 8.280 nan 0.000 0.505 280 N N -0.369 118.258 118.700 -0.121 0.000 2.166 280 N HA -0.190 4.553 4.740 0.005 0.000 0.186 280 N C 2.163 177.557 175.510 -0.192 0.000 1.019 280 N CA 1.358 54.294 53.050 -0.191 0.000 0.856 280 N CB -0.726 37.725 38.487 -0.060 0.000 0.993 280 N HN 0.401 nan 8.380 nan 0.000 0.426 281 S N 0.799 116.410 115.700 -0.148 0.000 2.348 281 S HA 0.012 4.485 4.470 0.005 0.000 0.221 281 S C 2.014 176.508 174.600 -0.178 0.000 1.033 281 S CA 0.637 58.757 58.200 -0.134 0.000 1.010 281 S CB -0.251 62.886 63.200 -0.104 0.000 0.891 281 S HN 0.215 nan 8.310 nan 0.000 0.442 282 I N 1.430 121.853 120.570 -0.245 0.000 2.194 282 I HA -0.212 3.961 4.170 0.005 0.000 0.246 282 I C 2.323 178.281 176.117 -0.266 0.000 1.093 282 I CA 1.170 62.287 61.300 -0.305 0.000 1.355 282 I CB -0.288 37.399 38.000 -0.522 0.000 1.046 282 I HN 0.363 nan 8.210 nan 0.000 0.413 283 M N 0.040 119.433 119.600 -0.346 0.000 2.476 283 M HA -0.116 4.367 4.480 0.005 0.000 0.262 283 M C 1.909 178.125 176.300 -0.141 0.000 1.079 283 M CA 1.423 56.556 55.300 -0.279 0.000 1.104 283 M CB -0.861 31.477 32.600 -0.437 0.000 1.409 283 M HN 0.193 nan 8.290 nan 0.000 0.467 284 K N -0.728 119.606 120.400 -0.110 0.000 2.418 284 K HA 0.056 4.380 4.320 0.005 0.000 0.195 284 K C 0.530 177.164 176.600 0.058 0.000 1.035 284 K CA 0.084 56.362 56.287 -0.016 0.000 1.003 284 K CB 0.146 32.647 32.500 0.002 0.000 0.793 284 K HN 0.294 nan 8.250 nan 0.000 0.494 285 C N 1.832 121.134 119.300 0.003 0.000 2.443 285 C HA 0.137 4.601 4.460 0.005 0.000 0.369 285 C C 0.795 175.798 174.990 0.021 0.000 1.241 285 C CA -1.407 57.641 59.018 0.049 0.000 2.413 285 C CB 0.545 28.277 27.740 -0.012 0.000 2.451 285 C HN 0.421 nan 8.230 nan 0.000 0.595 286 D N 0.683 121.097 120.400 0.024 0.000 2.525 286 D HA -0.051 4.592 4.640 0.005 0.000 0.235 286 D C 1.029 177.324 176.300 -0.009 0.000 1.137 286 D CA 0.227 54.219 54.000 -0.013 0.000 0.868 286 D CB 0.502 41.277 40.800 -0.042 0.000 1.180 286 D HN 0.609 nan 8.370 nan 0.000 0.465 287 I N 3.218 123.787 120.570 -0.002 0.000 2.335 287 I HA -0.295 3.878 4.170 0.005 0.000 0.251 287 I C 1.344 177.479 176.117 0.029 0.000 1.129 287 I CA 1.270 62.581 61.300 0.018 0.000 1.402 287 I CB 0.151 38.163 38.000 0.019 0.000 1.069 287 I HN 0.389 nan 8.210 nan 0.000 0.424 288 D N 0.430 120.836 120.400 0.011 0.000 2.264 288 D HA -0.115 4.528 4.640 0.005 0.000 0.208 288 D C 1.915 178.236 176.300 0.036 0.000 0.966 288 D CA 1.509 55.520 54.000 0.019 0.000 0.864 288 D CB -0.085 40.713 40.800 -0.002 0.000 0.933 288 D HN 0.648 nan 8.370 nan 0.000 0.499 289 I N -2.638 117.945 120.570 0.021 0.000 3.783 289 I HA 0.167 4.341 4.170 0.005 0.000 0.310 289 I C 1.870 178.039 176.117 0.085 0.000 1.274 289 I CA -0.114 61.224 61.300 0.063 0.000 1.294 289 I CB 0.179 38.184 38.000 0.008 0.000 1.051 289 I HN -0.300 nan 8.210 nan 0.000 0.435 290 R N 1.866 122.407 120.500 0.069 0.000 2.105 290 R HA -0.175 4.168 4.340 0.005 0.000 0.239 290 R C 2.218 178.635 176.300 0.195 0.000 1.135 290 R CA 1.831 57.974 56.100 0.072 0.000 0.967 290 R CB -0.388 29.979 30.300 0.112 0.000 0.861 290 R HN 0.431 nan 8.270 nan 0.000 0.442 291 K N 0.816 121.345 120.400 0.214 0.000 2.032 291 K HA -0.184 4.139 4.320 0.005 0.000 0.209 291 K C 1.406 178.122 176.600 0.194 0.000 1.048 291 K CA 1.932 58.356 56.287 0.228 0.000 0.927 291 K CB 0.030 32.615 32.500 0.142 0.000 0.712 291 K HN 0.089 nan 8.250 nan 0.000 0.441 292 D N 0.692 121.181 120.400 0.148 0.000 2.144 292 D HA -0.147 4.496 4.640 0.005 0.000 0.199 292 D C 2.009 178.369 176.300 0.100 0.000 0.984 292 D CA 1.009 55.082 54.000 0.120 0.000 0.834 292 D CB -0.039 40.842 40.800 0.134 0.000 0.955 292 D HN 0.271 nan 8.370 nan 0.000 0.465 293 L N -0.296 120.971 121.223 0.073 0.000 2.005 293 L HA -0.184 4.159 4.340 0.005 0.000 0.207 293 L C 2.519 179.393 176.870 0.006 0.000 1.072 293 L CA 1.002 55.840 54.840 -0.004 0.000 0.744 293 L CB -0.745 41.253 42.059 -0.101 0.000 0.895 293 L HN 0.007 nan 8.230 nan 0.000 0.433 294 Y N 0.458 120.793 120.300 0.058 0.000 2.193 294 Y HA -0.249 4.304 4.550 0.005 0.000 0.285 294 Y C 2.581 178.514 175.900 0.055 0.000 1.166 294 Y CA 1.296 59.434 58.100 0.063 0.000 1.181 294 Y CB -0.608 37.893 38.460 0.069 0.000 0.976 294 Y HN 0.156 nan 8.280 nan 0.000 0.520 295 A N -0.868 122.077 122.820 0.208 0.000 2.208 295 A HA 0.027 4.350 4.320 0.005 0.000 0.209 295 A C 0.744 178.383 177.584 0.091 0.000 1.161 295 A CA 0.578 52.693 52.037 0.131 0.000 0.782 295 A CB -0.193 18.869 19.000 0.103 0.000 0.816 295 A HN 0.387 nan 8.150 nan 0.000 0.477 296 N N 0.524 119.273 118.700 0.082 0.000 2.664 296 N HA 0.056 4.800 4.740 0.005 0.000 0.287 296 N C -1.325 174.210 175.510 0.043 0.000 1.869 296 N CA -0.130 52.952 53.050 0.053 0.000 0.832 296 N CB 0.286 38.796 38.487 0.038 0.000 1.293 296 N HN 0.500 nan 8.380 nan 0.000 0.498 297 N N 1.118 119.852 118.700 0.055 0.000 2.420 297 N HA 0.203 4.946 4.740 0.005 0.000 0.249 297 N C -0.913 174.623 175.510 0.043 0.000 1.033 297 N CA -0.194 52.883 53.050 0.046 0.000 0.944 297 N CB 0.989 39.518 38.487 0.069 0.000 1.113 297 N HN -0.137 nan 8.380 nan 0.000 0.502 298 V N 4.996 124.927 119.914 0.028 0.000 2.435 298 V HA 0.340 4.464 4.120 0.005 0.000 0.290 298 V C 0.337 176.445 176.094 0.023 0.000 1.030 298 V CA -0.544 61.772 62.300 0.026 0.000 0.881 298 V CB 1.556 33.389 31.823 0.017 0.000 0.983 298 V HN 0.709 nan 8.190 nan 0.000 0.445 299 M N 3.593 123.209 119.600 0.028 0.000 2.318 299 M HA 0.533 5.017 4.480 0.005 0.000 0.347 299 M C -0.069 176.239 176.300 0.013 0.000 1.175 299 M CA 0.166 55.480 55.300 0.023 0.000 1.075 299 M CB 1.771 34.393 32.600 0.036 0.000 1.614 299 M HN 0.681 nan 8.290 nan 0.000 0.456 300 S N 1.564 117.268 115.700 0.005 0.000 2.546 300 S HA 0.894 5.367 4.470 0.005 0.000 0.274 300 S C -0.636 173.958 174.600 -0.010 0.000 1.121 300 S CA 0.230 58.430 58.200 -0.001 0.000 0.887 300 S CB 1.793 64.994 63.200 0.002 0.000 1.094 300 S HN 1.207 nan 8.310 nan 0.000 0.474 301 G N 1.731 110.516 108.800 -0.025 0.000 2.662 301 G HA2 0.148 4.112 3.960 0.005 0.000 0.686 301 G HA3 0.148 4.112 3.960 0.005 0.000 0.686 301 G C 0.725 175.577 174.900 -0.081 0.000 1.271 301 G CA -0.052 45.023 45.100 -0.040 0.000 0.816 301 G HN 1.572 nan 8.290 nan 0.000 0.608 302 G N -1.034 107.704 108.800 -0.102 0.000 2.450 302 G HA2 0.053 4.016 3.960 0.005 0.000 0.220 302 G HA3 0.053 4.016 3.960 0.005 0.000 0.220 302 G C 1.629 176.437 174.900 -0.154 0.000 1.130 302 G CA 2.267 47.277 45.100 -0.149 0.000 0.760 302 G HN 1.328 nan 8.290 nan 0.000 0.557 303 T N 0.573 115.081 114.554 -0.076 0.000 3.148 303 T HA 0.028 4.382 4.350 0.005 0.000 0.253 303 T C 2.354 177.096 174.700 0.069 0.000 1.134 303 T CA 1.321 63.422 62.100 0.001 0.000 1.051 303 T CB -0.083 68.824 68.868 0.064 0.000 0.959 303 T HN 0.521 nan 8.240 nan 0.000 0.525 304 T N -0.689 113.865 114.554 -0.001 0.000 3.144 304 T HA 0.194 4.547 4.350 0.005 0.000 0.249 304 T C 1.641 176.342 174.700 0.001 0.000 1.089 304 T CA -0.116 62.011 62.100 0.045 0.000 0.989 304 T CB -0.282 68.599 68.868 0.022 0.000 0.992 304 T HN 0.066 nan 8.240 nan 0.000 0.540 305 M N 0.676 120.179 119.600 -0.162 0.000 2.619 305 M HA 0.230 4.713 4.480 0.005 0.000 0.251 305 M C -0.377 175.815 176.300 -0.180 0.000 1.106 305 M CA -0.072 55.107 55.300 -0.202 0.000 1.086 305 M CB -0.976 31.460 32.600 -0.272 0.000 1.465 305 M HN 0.318 nan 8.290 nan 0.000 0.506 306 Y N 1.778 122.106 120.300 0.048 0.000 2.721 306 Y HA 0.046 4.600 4.550 0.005 0.000 0.329 306 Y C -1.696 174.270 175.900 0.110 0.000 1.211 306 Y CA -1.867 56.288 58.100 0.092 0.000 1.512 306 Y CB -0.922 37.605 38.460 0.113 0.000 1.249 306 Y HN 0.103 nan 8.280 nan 0.000 0.549 307 P HA 0.044 nan 4.420 nan 0.000 0.264 307 P C 0.887 178.335 177.300 0.247 0.000 1.183 307 P CA 1.582 64.798 63.100 0.193 0.000 0.763 307 P CB 0.629 32.423 31.700 0.158 0.000 0.807 308 G N 2.626 111.530 108.800 0.173 0.000 2.241 308 G HA2 -0.348 3.616 3.960 0.005 0.000 0.244 308 G HA3 -0.348 3.616 3.960 0.005 0.000 0.244 308 G C 0.974 175.970 174.900 0.160 0.000 0.998 308 G CA 0.235 45.433 45.100 0.163 0.000 0.621 308 G HN 0.553 nan 8.290 nan 0.000 0.519 309 I N 1.160 121.855 120.570 0.209 0.000 2.286 309 I HA 0.058 4.231 4.170 0.005 0.000 0.248 309 I C 2.943 179.179 176.117 0.199 0.000 1.115 309 I CA 2.294 63.741 61.300 0.246 0.000 1.392 309 I CB -0.199 37.968 38.000 0.279 0.000 1.065 309 I HN 0.396 nan 8.210 nan 0.000 0.418 310 A N 0.169 123.074 122.820 0.141 0.000 1.873 310 A HA -0.232 4.091 4.320 0.005 0.000 0.215 310 A C 1.974 179.613 177.584 0.092 0.000 1.186 310 A CA 1.963 54.067 52.037 0.112 0.000 0.616 310 A CB -0.763 18.287 19.000 0.084 0.000 0.823 310 A HN 0.418 nan 8.150 nan 0.000 0.442 311 D N -0.635 119.808 120.400 0.071 0.000 2.116 311 D HA -0.184 4.460 4.640 0.005 0.000 0.193 311 D C 2.104 178.415 176.300 0.019 0.000 0.998 311 D CA 1.730 55.755 54.000 0.042 0.000 0.836 311 D CB -0.256 40.563 40.800 0.031 0.000 0.951 311 D HN 0.386 nan 8.370 nan 0.000 0.449 312 R N 0.197 120.701 120.500 0.005 0.000 2.075 312 R HA -0.061 4.282 4.340 0.005 0.000 0.232 312 R C 2.072 178.343 176.300 -0.048 0.000 1.126 312 R CA 1.051 57.087 56.100 -0.107 0.000 0.963 312 R CB -0.613 29.526 30.300 -0.267 0.000 0.858 312 R HN 0.065 nan 8.270 nan 0.000 0.435 313 M N 0.432 120.112 119.600 0.133 0.000 2.117 313 M HA -0.128 4.355 4.480 0.005 0.000 0.262 313 M C 2.096 178.480 176.300 0.140 0.000 1.065 313 M CA 1.956 57.389 55.300 0.220 0.000 1.114 313 M CB -0.485 32.260 32.600 0.241 0.000 1.361 313 M HN 0.276 nan 8.290 nan 0.000 0.408 314 Q N 0.388 120.247 119.800 0.097 0.000 2.061 314 Q HA -0.251 4.092 4.340 0.005 0.000 0.204 314 Q C 2.090 178.122 176.000 0.055 0.000 0.984 314 Q CA 2.635 58.485 55.803 0.078 0.000 0.846 314 Q CB -0.441 28.331 28.738 0.057 0.000 0.902 314 Q HN 0.632 nan 8.270 nan 0.000 0.421 315 K N -0.516 119.897 120.400 0.021 0.000 2.026 315 K HA -0.203 4.120 4.320 0.005 0.000 0.208 315 K C 1.819 178.421 176.600 0.003 0.000 1.048 315 K CA 1.593 57.876 56.287 -0.006 0.000 0.929 315 K CB -0.076 32.397 32.500 -0.044 0.000 0.713 315 K HN 0.197 nan 8.250 nan 0.000 0.439 316 E N 0.848 121.055 120.200 0.011 0.000 2.072 316 E HA -0.155 4.198 4.350 0.005 0.000 0.191 316 E C 2.128 178.805 176.600 0.129 0.000 0.985 316 E CA 0.820 57.258 56.400 0.063 0.000 0.801 316 E CB -0.140 29.608 29.700 0.080 0.000 0.750 316 E HN 0.364 nan 8.360 nan 0.000 0.452 317 I N 1.403 122.068 120.570 0.158 0.000 2.226 317 I HA -0.188 3.985 4.170 0.005 0.000 0.245 317 I C 2.249 178.430 176.117 0.105 0.000 1.100 317 I CA 1.179 62.589 61.300 0.183 0.000 1.374 317 I CB -1.653 36.495 38.000 0.247 0.000 1.057 317 I HN 0.059 nan 8.210 nan 0.000 0.413 318 T N 1.591 116.181 114.554 0.060 0.000 2.684 318 T HA -0.180 4.174 4.350 0.005 0.000 0.267 318 T C 2.045 176.733 174.700 -0.021 0.000 1.036 318 T CA 1.800 63.903 62.100 0.005 0.000 1.148 318 T CB -0.384 68.485 68.868 0.002 0.000 0.863 318 T HN 0.470 nan 8.240 nan 0.000 0.436 319 A N 0.586 123.397 122.820 -0.014 0.000 2.024 319 A HA -0.002 4.321 4.320 0.005 0.000 0.220 319 A C 2.211 179.749 177.584 -0.077 0.000 1.164 319 A CA 1.287 53.304 52.037 -0.033 0.000 0.643 319 A CB -0.644 18.346 19.000 -0.016 0.000 0.806 319 A HN 0.512 nan 8.150 nan 0.000 0.451 320 L N -1.643 119.513 121.223 -0.111 0.000 2.408 320 L HA 0.237 4.580 4.340 0.005 0.000 0.215 320 L C 1.513 178.219 176.870 -0.274 0.000 1.081 320 L CA 0.217 54.872 54.840 -0.309 0.000 0.840 320 L CB -0.191 41.565 42.059 -0.505 0.000 1.002 320 L HN 0.369 nan 8.230 nan 0.000 0.468 321 A N 0.090 122.859 122.820 -0.086 0.000 2.287 321 A HA 0.485 4.809 4.320 0.005 0.000 0.273 321 A C -2.197 175.331 177.584 -0.093 0.000 1.091 321 A CA -1.200 50.804 52.037 -0.056 0.000 0.817 321 A CB -0.442 18.381 19.000 -0.296 0.000 1.069 321 A HN -0.069 nan 8.150 nan 0.000 0.492 322 P HA 0.033 nan 4.420 nan 0.000 0.264 322 P C 0.715 177.958 177.300 -0.094 0.000 1.179 322 P CA 0.404 63.462 63.100 -0.071 0.000 0.763 322 P CB 0.496 32.158 31.700 -0.064 0.000 0.806 323 S N 0.949 116.615 115.700 -0.056 0.000 2.400 323 S HA -0.169 4.304 4.470 0.005 0.000 0.232 323 S C 1.757 176.326 174.600 -0.052 0.000 1.025 323 S CA 1.913 60.083 58.200 -0.049 0.000 0.993 323 S CB -0.728 62.454 63.200 -0.030 0.000 0.808 323 S HN 0.701 nan 8.310 nan 0.000 0.478 324 T N 0.244 114.766 114.554 -0.052 0.000 3.129 324 T HA 0.230 4.584 4.350 0.005 0.000 0.251 324 T C 0.398 175.062 174.700 -0.060 0.000 1.117 324 T CA -0.194 61.880 62.100 -0.043 0.000 1.034 324 T CB -0.379 68.473 68.868 -0.026 0.000 0.968 324 T HN 0.147 nan 8.240 nan 0.000 0.526 325 M N 2.964 122.498 119.600 -0.110 0.000 2.188 325 M HA 0.301 4.785 4.480 0.005 0.000 0.354 325 M C -0.009 176.226 176.300 -0.108 0.000 1.342 325 M CA -0.313 54.890 55.300 -0.162 0.000 1.117 325 M CB 0.483 32.846 32.600 -0.394 0.000 1.670 325 M HN -0.103 nan 8.290 nan 0.000 0.466 326 K N 5.625 125.997 120.400 -0.046 0.000 2.339 326 K HA 0.354 4.677 4.320 0.005 0.000 0.286 326 K C -1.381 175.238 176.600 0.032 0.000 1.050 326 K CA -0.043 56.243 56.287 -0.001 0.000 0.956 326 K CB 0.243 32.756 32.500 0.023 0.000 0.990 326 K HN 0.751 nan 8.250 nan 0.000 0.475 327 I N 4.197 124.793 120.570 0.043 0.000 2.465 327 I HA 0.303 4.476 4.170 0.005 0.000 0.291 327 I C -0.453 175.718 176.117 0.089 0.000 1.014 327 I CA -0.613 60.746 61.300 0.098 0.000 1.093 327 I CB 1.916 39.971 38.000 0.092 0.000 1.267 327 I HN 0.440 nan 8.210 nan 0.000 0.431 328 K N 6.819 127.282 120.400 0.105 0.000 2.482 328 K HA 0.570 4.893 4.320 0.005 0.000 0.251 328 K C -1.582 175.069 176.600 0.085 0.000 0.936 328 K CA -0.631 55.704 56.287 0.080 0.000 0.791 328 K CB 1.720 34.258 32.500 0.065 0.000 1.213 328 K HN 0.409 nan 8.250 nan 0.000 0.428 329 I N 5.581 126.197 120.570 0.076 0.000 2.339 329 I HA 0.333 4.506 4.170 0.005 0.000 0.290 329 I C -0.284 175.870 176.117 0.060 0.000 0.994 329 I CA -0.864 60.482 61.300 0.076 0.000 1.191 329 I CB 1.109 39.161 38.000 0.086 0.000 1.343 329 I HN 0.539 nan 8.210 nan 0.000 0.458 330 I N 5.571 126.173 120.570 0.053 0.000 2.330 330 I HA 0.503 4.676 4.170 0.005 0.000 0.289 330 I C 0.332 176.475 176.117 0.042 0.000 1.001 330 I CA -0.059 61.267 61.300 0.044 0.000 1.193 330 I CB 1.724 39.746 38.000 0.038 0.000 1.345 330 I HN 0.673 nan 8.210 nan 0.000 0.461 331 A N 7.802 130.646 122.820 0.040 0.000 2.709 331 A HA 0.738 5.062 4.320 0.005 0.000 0.332 331 A C -2.590 175.011 177.584 0.029 0.000 1.241 331 A CA -1.359 50.700 52.037 0.037 0.000 0.782 331 A CB -0.235 18.793 19.000 0.047 0.000 1.109 331 A HN 0.397 nan 8.150 nan 0.000 0.472 332 P HA 0.227 nan 4.420 nan 0.000 0.268 332 P C -2.010 175.300 177.300 0.016 0.000 1.205 332 P CA -1.067 62.047 63.100 0.025 0.000 0.771 332 P CB 0.564 32.282 31.700 0.031 0.000 0.858 333 P HA -0.169 nan 4.420 nan 0.000 0.217 333 P C 0.368 177.668 177.300 -0.001 0.000 1.148 333 P CA 1.452 64.556 63.100 0.008 0.000 0.828 333 P CB 0.012 31.721 31.700 0.016 0.000 0.783 334 E N -1.013 119.199 120.200 0.020 0.000 2.403 334 E HA 0.001 4.354 4.350 0.005 0.000 0.188 334 E C 1.578 178.181 176.600 0.006 0.000 1.056 334 E CA -0.073 56.348 56.400 0.035 0.000 0.892 334 E CB -0.686 29.073 29.700 0.097 0.000 1.049 334 E HN 0.392 nan 8.360 nan 0.000 0.465 335 R N 1.529 122.013 120.500 -0.026 0.000 2.285 335 R HA -0.113 4.230 4.340 0.005 0.000 0.213 335 R C 1.561 177.811 176.300 -0.084 0.000 1.068 335 R CA 1.143 57.227 56.100 -0.027 0.000 1.004 335 R CB -0.448 29.842 30.300 -0.017 0.000 0.873 335 R HN 0.173 nan 8.270 nan 0.000 0.467 336 K N -0.191 120.079 120.400 -0.218 0.000 2.362 336 K HA -0.124 4.199 4.320 0.005 0.000 0.200 336 K C 0.094 176.469 176.600 -0.375 0.000 1.046 336 K CA 1.017 57.081 56.287 -0.371 0.000 0.952 336 K CB 0.049 32.200 32.500 -0.581 0.000 0.753 336 K HN 0.294 nan 8.250 nan 0.000 0.466 337 Y N 1.094 121.412 120.300 0.029 0.000 2.641 337 Y HA 0.182 4.735 4.550 0.005 0.000 0.248 337 Y C 1.843 177.827 175.900 0.140 0.000 1.170 337 Y CA -0.619 57.528 58.100 0.077 0.000 1.201 337 Y CB 0.586 39.074 38.460 0.047 0.000 1.232 337 Y HN 0.198 nan 8.280 nan 0.000 0.537 338 S N -1.532 114.280 115.700 0.188 0.000 2.399 338 S HA -0.137 4.337 4.470 0.005 0.000 0.231 338 S C 1.870 176.543 174.600 0.122 0.000 1.022 338 S CA 1.311 59.596 58.200 0.142 0.000 0.983 338 S CB -0.888 62.355 63.200 0.072 0.000 0.803 338 S HN 0.163 nan 8.310 nan 0.000 0.480 339 V N 0.419 120.405 119.914 0.121 0.000 2.295 339 V HA -0.159 3.965 4.120 0.005 0.000 0.246 339 V C 2.175 178.320 176.094 0.085 0.000 1.049 339 V CA 2.050 64.394 62.300 0.073 0.000 1.024 339 V CB -1.078 30.788 31.823 0.072 0.000 0.648 339 V HN 0.746 nan 8.190 nan 0.000 0.447 340 W N 0.434 121.754 121.300 0.034 0.000 2.358 340 W HA -0.180 4.485 4.660 0.009 0.000 0.303 340 W C 2.237 178.758 176.519 0.004 0.000 1.208 340 W CA 1.856 59.207 57.345 0.011 0.000 1.274 340 W CB -0.183 29.275 29.460 -0.004 0.000 1.138 340 W HN 0.180 nan 8.180 nan 0.000 0.515 341 I N 0.430 121.181 120.570 0.302 0.000 2.226 341 I HA -0.226 3.947 4.170 0.005 0.000 0.245 341 I C 2.678 178.743 176.117 -0.086 0.000 1.100 341 I CA 1.581 62.974 61.300 0.156 0.000 1.374 341 I CB -1.278 36.868 38.000 0.243 0.000 1.057 341 I HN 0.171 nan 8.210 nan 0.000 0.413 342 G N 0.498 109.265 108.800 -0.053 0.000 2.440 342 G HA2 -0.213 3.750 3.960 0.005 0.000 0.218 342 G HA3 -0.213 3.750 3.960 0.005 0.000 0.218 342 G C 1.731 176.519 174.900 -0.186 0.000 1.154 342 G CA 0.874 45.933 45.100 -0.068 0.000 0.767 342 G HN 0.503 nan 8.290 nan 0.000 0.552 343 G N 0.264 108.884 108.800 -0.301 0.000 2.418 343 G HA2 -0.198 3.766 3.960 0.005 0.000 0.217 343 G HA3 -0.198 3.766 3.960 0.005 0.000 0.217 343 G C 2.093 176.684 174.900 -0.515 0.000 1.158 343 G CA 1.603 46.456 45.100 -0.412 0.000 0.771 343 G HN 0.519 nan 8.290 nan 0.000 0.545 344 S N 0.114 115.400 115.700 -0.689 0.000 2.368 344 S HA -0.047 4.426 4.470 0.005 0.000 0.225 344 S C 2.421 176.841 174.600 -0.300 0.000 1.030 344 S CA 1.038 58.880 58.200 -0.597 0.000 0.999 344 S CB -0.276 62.462 63.200 -0.771 0.000 0.844 344 S HN 0.372 nan 8.310 nan 0.000 0.459 345 I N 0.898 121.322 120.570 -0.243 0.000 2.142 345 I HA -0.165 4.008 4.170 0.005 0.000 0.240 345 I C 2.385 178.354 176.117 -0.246 0.000 1.078 345 I CA 1.118 62.313 61.300 -0.174 0.000 1.343 345 I CB -0.380 37.547 38.000 -0.123 0.000 1.046 345 I HN 0.333 nan 8.210 nan 0.000 0.405 346 L N 1.083 122.095 121.223 -0.351 0.000 2.027 346 L HA -0.106 4.237 4.340 0.005 0.000 0.206 346 L C 2.486 178.875 176.870 -0.802 0.000 1.074 346 L CA 2.135 56.621 54.840 -0.590 0.000 0.745 346 L CB -0.687 40.953 42.059 -0.698 0.000 0.898 346 L HN 0.177 nan 8.230 nan 0.000 0.433 347 A N -1.339 121.100 122.820 -0.635 0.000 2.067 347 A HA -0.112 4.211 4.320 0.005 0.000 0.219 347 A C 2.280 179.882 177.584 0.031 0.000 1.158 347 A CA 1.427 53.272 52.037 -0.320 0.000 0.661 347 A CB -0.781 18.191 19.000 -0.048 0.000 0.801 347 A HN 0.626 nan 8.150 nan 0.000 0.452 348 S N -1.295 114.374 115.700 -0.052 0.000 2.556 348 S HA 0.285 4.758 4.470 0.005 0.000 0.216 348 S C 0.354 174.966 174.600 0.021 0.000 0.970 348 S CA -0.330 57.889 58.200 0.032 0.000 0.912 348 S CB -0.484 62.724 63.200 0.014 0.000 0.790 348 S HN 0.305 nan 8.310 nan 0.000 0.504 349 L N 3.519 124.725 121.223 -0.029 0.000 2.367 349 L HA 0.370 4.714 4.340 0.005 0.000 0.275 349 L C 1.490 178.393 176.870 0.056 0.000 1.129 349 L CA 0.249 55.078 54.840 -0.018 0.000 0.839 349 L CB 0.655 42.663 42.059 -0.085 0.000 1.133 349 L HN 0.319 nan 8.230 nan 0.000 0.453 350 S N 1.547 117.270 115.700 0.038 0.000 2.365 350 S HA -0.248 4.226 4.470 0.005 0.000 0.225 350 S C 1.620 176.253 174.600 0.055 0.000 1.039 350 S CA 1.664 59.895 58.200 0.052 0.000 1.033 350 S CB -1.299 61.917 63.200 0.026 0.000 0.887 350 S HN 0.898 nan 8.310 nan 0.000 0.447 351 T N -1.489 113.083 114.554 0.030 0.000 2.881 351 T HA -0.018 4.336 4.350 0.005 0.000 0.270 351 T C 1.401 176.102 174.700 0.002 0.000 1.068 351 T CA 0.957 63.063 62.100 0.010 0.000 1.131 351 T CB -0.867 67.993 68.868 -0.012 0.000 0.871 351 T HN 0.349 nan 8.240 nan 0.000 0.479 352 F N 2.205 122.065 119.950 -0.150 0.000 2.451 352 F HA 0.072 4.602 4.527 0.006 0.000 0.299 352 F C 2.217 177.865 175.800 -0.255 0.000 1.101 352 F CA 0.476 58.302 58.000 -0.289 0.000 1.436 352 F CB -0.336 38.425 39.000 -0.399 0.000 1.074 352 F HN 0.033 nan 8.300 nan 0.000 0.553 353 Q N -0.057 119.745 119.800 0.004 0.000 2.291 353 Q HA -0.215 4.129 4.340 0.005 0.000 0.205 353 Q C 1.958 178.018 176.000 0.100 0.000 0.970 353 Q CA 1.112 57.024 55.803 0.181 0.000 0.876 353 Q CB -0.606 28.260 28.738 0.213 0.000 0.935 353 Q HN 0.574 nan 8.270 nan 0.000 0.455 354 Q N -0.992 118.768 119.800 -0.066 0.000 2.424 354 Q HA 0.074 4.417 4.340 0.005 0.000 0.204 354 Q C 1.290 177.197 176.000 -0.155 0.000 0.933 354 Q CA 0.090 55.858 55.803 -0.058 0.000 0.929 354 Q CB 0.370 29.082 28.738 -0.043 0.000 1.037 354 Q HN 0.216 nan 8.270 nan 0.000 0.511 355 M N -0.878 118.440 119.600 -0.471 0.000 2.476 355 M HA 0.016 4.499 4.480 0.005 0.000 0.262 355 M C -0.218 175.832 176.300 -0.417 0.000 1.111 355 M CA 0.305 55.246 55.300 -0.598 0.000 1.127 355 M CB -0.468 31.385 32.600 -1.245 0.000 1.376 355 M HN 0.106 nan 8.290 nan 0.000 0.465 356 W N 1.599 122.688 121.300 -0.352 0.000 2.209 356 W HA 0.117 4.780 4.660 0.006 0.000 0.344 356 W C 0.303 176.877 176.519 0.091 0.000 1.285 356 W CA -0.453 56.867 57.345 -0.043 0.000 1.267 356 W CB -0.050 29.401 29.460 -0.015 0.000 1.167 356 W HN -0.011 nan 8.180 nan 0.000 0.574 357 I N 3.381 124.239 120.570 0.480 0.000 2.452 357 I HA 0.059 4.232 4.170 0.005 0.000 0.287 357 I C 1.021 177.405 176.117 0.445 0.000 1.079 357 I CA -0.223 61.308 61.300 0.385 0.000 1.387 357 I CB 0.064 38.320 38.000 0.428 0.000 1.404 357 I HN 0.375 nan 8.210 nan 0.000 0.522 358 T N 2.111 116.815 114.554 0.250 0.000 2.902 358 T HA 0.216 4.570 4.350 0.005 0.000 0.280 358 T C 0.990 175.702 174.700 0.018 0.000 0.992 358 T CA -0.818 61.393 62.100 0.185 0.000 1.015 358 T CB 1.814 70.739 68.868 0.094 0.000 1.044 358 T HN 0.686 nan 8.240 nan 0.000 0.520 359 K N 0.213 120.645 120.400 0.054 0.000 2.063 359 K HA -0.237 4.087 4.320 0.005 0.000 0.208 359 K C 2.269 178.783 176.600 -0.142 0.000 1.048 359 K CA 1.623 57.826 56.287 -0.140 0.000 0.928 359 K CB -0.259 32.281 32.500 0.066 0.000 0.713 359 K HN 0.809 nan 8.250 nan 0.000 0.442 360 Q N 0.826 120.593 119.800 -0.055 0.000 2.030 360 Q HA -0.241 4.102 4.340 0.005 0.000 0.204 360 Q C 1.667 177.627 176.000 -0.068 0.000 0.986 360 Q CA 2.110 57.886 55.803 -0.046 0.000 0.843 360 Q CB -0.076 28.650 28.738 -0.019 0.000 0.904 360 Q HN 0.459 nan 8.270 nan 0.000 0.420 361 E N -0.646 119.517 120.200 -0.062 0.000 2.118 361 E HA -0.223 4.130 4.350 0.005 0.000 0.195 361 E C 1.807 178.338 176.600 -0.115 0.000 0.992 361 E CA 1.336 57.699 56.400 -0.061 0.000 0.804 361 E CB -0.276 29.418 29.700 -0.011 0.000 0.741 361 E HN 0.467 nan 8.360 nan 0.000 0.458 362 Y N 1.970 122.051 120.300 -0.365 0.000 2.200 362 Y HA -0.199 4.353 4.550 0.004 0.000 0.290 362 Y C 1.652 177.384 175.900 -0.281 0.000 1.137 362 Y CA 1.604 59.435 58.100 -0.450 0.000 1.163 362 Y CB 0.097 37.915 38.460 -1.069 0.000 0.988 362 Y HN -0.056 nan 8.280 nan 0.000 0.518 363 D N 0.158 120.461 120.400 -0.160 0.000 2.178 363 D HA -0.153 4.491 4.640 0.005 0.000 0.202 363 D C 1.840 178.037 176.300 -0.173 0.000 0.974 363 D CA 1.616 55.531 54.000 -0.141 0.000 0.841 363 D CB -0.144 40.626 40.800 -0.050 0.000 0.953 363 D HN 0.594 nan 8.370 nan 0.000 0.478 364 E N -0.003 120.107 120.200 -0.149 0.000 2.112 364 E HA 0.043 4.397 4.350 0.005 0.000 0.190 364 E C 1.652 178.164 176.600 -0.146 0.000 0.979 364 E CA 0.894 57.222 56.400 -0.119 0.000 0.814 364 E CB 0.197 29.849 29.700 -0.081 0.000 0.762 364 E HN 0.179 nan 8.360 nan 0.000 0.460 365 A N 0.391 123.093 122.820 -0.197 0.000 2.287 365 A HA 0.471 4.794 4.320 0.005 0.000 0.214 365 A C 0.992 178.420 177.584 -0.259 0.000 1.228 365 A CA 0.584 52.514 52.037 -0.179 0.000 0.939 365 A CB 0.401 19.331 19.000 -0.116 0.000 0.992 365 A HN 0.260 nan 8.150 nan 0.000 0.502 366 G N -0.384 108.119 108.800 -0.495 0.000 2.782 366 G HA2 -0.141 3.822 3.960 0.005 0.000 0.228 366 G HA3 -0.141 3.822 3.960 0.005 0.000 0.228 366 G C -1.629 173.011 174.900 -0.433 0.000 1.372 366 G CA -0.220 44.491 45.100 -0.648 0.000 0.862 366 G HN 0.061 nan 8.290 nan 0.000 0.547 367 P HA -0.051 nan 4.420 nan 0.000 0.221 367 P C 2.087 179.382 177.300 -0.008 0.000 1.145 367 P CA 2.243 65.414 63.100 0.117 0.000 0.795 367 P CB -0.112 31.676 31.700 0.146 0.000 0.775 368 S N -1.103 114.575 115.700 -0.037 0.000 2.507 368 S HA -0.117 4.356 4.470 0.005 0.000 0.235 368 S C 1.823 176.391 174.600 -0.053 0.000 0.988 368 S CA 0.338 58.532 58.200 -0.010 0.000 0.944 368 S CB -1.513 61.741 63.200 0.090 0.000 0.762 368 S HN 0.006 nan 8.310 nan 0.000 0.526 369 I N 1.434 121.972 120.570 -0.053 0.000 2.423 369 I HA -0.111 4.063 4.170 0.005 0.000 0.254 369 I C 2.294 178.377 176.117 -0.055 0.000 1.151 369 I CA 0.752 62.035 61.300 -0.028 0.000 1.421 369 I CB -0.328 37.669 38.000 -0.005 0.000 1.079 369 I HN 0.289 nan 8.210 nan 0.000 0.431 370 V N 0.912 120.735 119.914 -0.152 0.000 2.469 370 V HA -0.323 3.800 4.120 0.005 0.000 0.251 370 V C 2.428 178.392 176.094 -0.216 0.000 1.064 370 V CA 2.267 64.445 62.300 -0.203 0.000 1.066 370 V CB -0.836 30.851 31.823 -0.227 0.000 0.667 370 V HN 0.545 nan 8.190 nan 0.000 0.461 371 H N 0.148 119.224 119.070 0.010 0.000 2.428 371 H HA -0.011 4.548 4.556 0.004 0.000 0.296 371 H C 2.483 177.811 175.328 -0.001 0.000 1.062 371 H CA 1.562 57.610 56.048 -0.001 0.000 1.350 371 H CB -0.170 29.593 29.762 0.002 0.000 1.403 371 H HN 0.461 nan 8.280 nan 0.000 0.533 372 R N 0.614 121.170 120.500 0.095 0.000 2.075 372 R HA -0.011 4.332 4.340 0.005 0.000 0.226 372 R C 2.091 178.422 176.300 0.052 0.000 1.114 372 R CA 0.628 56.766 56.100 0.064 0.000 0.972 372 R CB 0.226 30.555 30.300 0.049 0.000 0.869 372 R HN 0.129 nan 8.270 nan 0.000 0.437 373 K N -0.141 120.278 120.400 0.031 0.000 2.262 373 K HA 0.095 4.418 4.320 0.005 0.000 0.200 373 K C 0.489 177.110 176.600 0.034 0.000 1.049 373 K CA 0.477 56.793 56.287 0.049 0.000 0.979 373 K CB 0.573 33.108 32.500 0.058 0.000 0.773 373 K HN 0.123 nan 8.250 nan 0.000 0.474 374 C N 1.398 120.642 119.300 -0.095 0.000 2.439 374 C HA 0.694 5.158 4.460 0.005 0.000 0.298 374 C C 0.107 175.090 174.990 -0.011 0.000 1.094 374 C CA -0.756 58.122 59.018 -0.234 0.000 1.609 374 C CB -1.966 25.428 27.740 -0.577 0.000 1.723 374 C HN 0.403 nan 8.230 nan 0.000 0.423 375 F N 0.000 120.024 119.950 0.123 0.000 2.286 375 F HA 0.000 4.530 4.527 0.005 0.000 0.279 375 F CA 0.000 58.073 58.000 0.121 0.000 1.383 375 F CB 0.000 nan 39.000 nan 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574