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 2uym_1_B DATA FIRST_RESID 16 DATA SEQUENCE GKNIQVVVRC RPFNLAERKA SAHSIVECDP VRKEVSVRTG GLADKSSRKT DATA SEQUENCE YTFDMVFGAS TKQIDVYRSV VCPILDEVIM GYNCTIFAYG QTGTGKTFTM DATA SEQUENCE EGERSPNEEY TWEEDPLAGI IPRTLHQIFE KLTDNGTEFS VKVSLLEIYN DATA SEQUENCE EELFDLLNPS SDVSERLQMF DDPRNKRGVI IKGLEEITVH NKDEVYQILE DATA SEQUENCE KGAAKRTTAA TLMNAYSSRS HSVFSVTIHM KETTIDGEEL VKIGKLNLVD DATA SEQUENCE LAGSENXXXX XXXXXXXXXX XXINQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.888 174.900 -0.020 0.000 0.946 16 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 17 K N 1.097 121.482 120.400 -0.025 0.000 2.218 17 K HA 0.215 4.535 4.320 0.000 0.000 0.276 17 K C 0.286 176.872 176.600 -0.023 0.000 1.022 17 K CA -0.569 55.701 56.287 -0.028 0.000 0.946 17 K CB 0.658 33.134 32.500 -0.039 0.000 1.000 17 K HN 0.573 nan 8.250 nan 0.000 0.468 18 N N 3.263 121.949 118.700 -0.024 0.000 2.492 18 N HA 0.026 4.766 4.740 0.000 0.000 0.262 18 N C 0.530 176.033 175.510 -0.011 0.000 1.202 18 N CA 0.037 53.073 53.050 -0.023 0.000 0.926 18 N CB 0.619 39.087 38.487 -0.032 0.000 1.078 18 N HN 0.464 nan 8.380 nan 0.000 0.454 19 I N 1.210 121.779 120.570 -0.002 0.000 2.993 19 I HA -0.201 3.970 4.170 0.000 0.000 0.301 19 I C 1.302 177.435 176.117 0.028 0.000 1.229 19 I CA 0.822 62.134 61.300 0.021 0.000 1.435 19 I CB 0.280 38.294 38.000 0.023 0.000 1.328 19 I HN 0.349 nan 8.210 nan 0.000 0.584 20 Q N 5.595 125.425 119.800 0.049 0.000 2.256 20 Q HA 0.432 4.773 4.340 0.000 0.000 0.254 20 Q C -1.559 174.496 176.000 0.092 0.000 0.916 20 Q CA -0.551 55.290 55.803 0.063 0.000 0.932 20 Q CB 1.354 30.128 28.738 0.060 0.000 1.207 20 Q HN 0.470 nan 8.270 nan 0.000 0.426 21 V N 5.263 125.247 119.914 0.117 0.000 2.483 21 V HA 0.499 4.620 4.120 0.000 0.000 0.297 21 V C -0.270 175.920 176.094 0.160 0.000 1.027 21 V CA -0.708 61.681 62.300 0.149 0.000 0.855 21 V CB 1.462 33.411 31.823 0.210 0.000 0.995 21 V HN 0.681 nan 8.190 nan 0.000 0.424 22 V N 3.079 123.041 119.914 0.080 0.000 3.074 22 V HA 0.915 5.035 4.120 0.000 0.000 0.314 22 V C -0.861 175.180 176.094 -0.089 0.000 1.117 22 V CA -0.807 61.528 62.300 0.058 0.000 1.014 22 V CB 2.345 34.309 31.823 0.235 0.000 1.057 22 V HN 0.484 nan 8.190 nan 0.000 0.438 23 V N 2.613 122.465 119.914 -0.104 0.000 2.588 23 V HA 0.645 4.765 4.120 0.000 0.000 0.304 23 V C -0.205 175.937 176.094 0.080 0.000 1.042 23 V CA -0.586 61.617 62.300 -0.162 0.000 0.877 23 V CB 1.734 33.294 31.823 -0.438 0.000 0.996 23 V HN 1.043 nan 8.190 nan 0.000 0.425 24 R N 2.961 123.507 120.500 0.076 0.000 2.393 24 R HA 0.589 4.929 4.340 0.000 0.000 0.315 24 R C -1.001 175.313 176.300 0.024 0.000 0.952 24 R CA -0.319 55.850 56.100 0.115 0.000 0.842 24 R CB 1.385 31.744 30.300 0.097 0.000 1.163 24 R HN 0.792 nan 8.270 nan 0.000 0.450 25 C N 5.433 124.741 119.300 0.013 0.000 2.369 25 C HA 0.455 4.915 4.460 0.000 0.000 0.358 25 C C 0.469 175.413 174.990 -0.077 0.000 1.274 25 C CA -0.656 58.333 59.018 -0.049 0.000 1.935 25 C CB 0.038 27.739 27.740 -0.064 0.000 2.431 25 C HN 0.962 nan 8.230 nan 0.000 0.545 26 R N 6.733 127.157 120.500 -0.125 0.000 2.560 26 R HA 0.621 4.961 4.340 0.000 0.000 0.270 26 R C -2.560 173.614 176.300 -0.211 0.000 1.074 26 R CA -0.890 55.105 56.100 -0.175 0.000 1.140 26 R CB 0.054 30.238 30.300 -0.194 0.000 1.073 26 R HN 0.501 nan 8.270 nan 0.000 0.527 27 P HA 0.044 nan 4.420 nan 0.000 0.276 27 P C -0.646 176.554 177.300 -0.167 0.000 1.252 27 P CA -0.395 62.592 63.100 -0.188 0.000 0.802 27 P CB 0.430 32.069 31.700 -0.101 0.000 1.035 28 F N 0.921 120.835 119.950 -0.061 0.000 2.589 28 F HA -0.037 4.490 4.527 0.000 0.000 0.352 28 F C 1.711 177.475 175.800 -0.060 0.000 1.168 28 F CA 0.083 58.047 58.000 -0.060 0.000 1.353 28 F CB 0.080 39.051 39.000 -0.048 0.000 1.116 28 F HN 0.396 nan 8.300 nan 0.000 0.608 29 N N 1.582 120.387 118.700 0.175 0.000 2.478 29 N HA 0.236 4.976 4.740 0.000 0.000 0.275 29 N C 0.532 176.072 175.510 0.050 0.000 1.221 29 N CA -0.788 52.302 53.050 0.067 0.000 0.979 29 N CB 0.389 38.894 38.487 0.031 0.000 1.202 29 N HN 0.561 nan 8.380 nan 0.000 0.564 30 L N -0.556 120.683 121.223 0.025 0.000 2.064 30 L HA -0.203 4.137 4.340 0.000 0.000 0.216 30 L C 1.996 178.864 176.870 -0.003 0.000 1.077 30 L CA 2.458 57.306 54.840 0.013 0.000 0.766 30 L CB -0.960 41.105 42.059 0.011 0.000 0.890 30 L HN 0.801 nan 8.230 nan 0.000 0.435 31 A N -1.363 121.454 122.820 -0.005 0.000 1.970 31 A HA -0.122 4.198 4.320 0.000 0.000 0.216 31 A C 2.138 179.690 177.584 -0.052 0.000 1.170 31 A CA 1.292 53.317 52.037 -0.020 0.000 0.645 31 A CB -0.471 18.523 19.000 -0.011 0.000 0.816 31 A HN 0.594 nan 8.150 nan 0.000 0.447 32 E N -0.237 119.925 120.200 -0.064 0.000 2.107 32 E HA -0.126 4.224 4.350 0.000 0.000 0.191 32 E C 2.244 178.672 176.600 -0.287 0.000 0.982 32 E CA 0.847 57.133 56.400 -0.189 0.000 0.809 32 E CB -0.096 29.511 29.700 -0.154 0.000 0.756 32 E HN 0.516 nan 8.360 nan 0.000 0.459 33 R N 0.769 121.174 120.500 -0.158 0.000 2.090 33 R HA -0.061 4.280 4.340 0.000 0.000 0.228 33 R C 2.235 178.480 176.300 -0.091 0.000 1.110 33 R CA 0.858 56.883 56.100 -0.124 0.000 0.973 33 R CB -0.182 30.103 30.300 -0.025 0.000 0.869 33 R HN -0.002 nan 8.270 nan 0.000 0.440 34 K N 1.060 121.420 120.400 -0.066 0.000 2.211 34 K HA -0.037 4.283 4.320 0.000 0.000 0.203 34 K C 1.511 178.077 176.600 -0.055 0.000 1.050 34 K CA 1.151 57.410 56.287 -0.047 0.000 0.945 34 K CB 0.083 32.565 32.500 -0.030 0.000 0.732 34 K HN 0.132 nan 8.250 nan 0.000 0.451 35 A N 0.256 123.027 122.820 -0.082 0.000 2.302 35 A HA 0.113 4.433 4.320 0.000 0.000 0.219 35 A C 0.286 177.822 177.584 -0.080 0.000 1.243 35 A CA 0.383 52.377 52.037 -0.072 0.000 0.856 35 A CB -0.102 18.854 19.000 -0.073 0.000 0.893 35 A HN 0.255 nan 8.150 nan 0.000 0.491 36 S N -1.097 114.543 115.700 -0.100 0.000 3.549 36 S HA -0.178 4.292 4.470 0.000 0.000 0.366 36 S C 0.650 175.188 174.600 -0.103 0.000 1.012 36 S CA 0.342 58.489 58.200 -0.088 0.000 1.141 36 S CB -2.336 60.841 63.200 -0.039 0.000 0.910 36 S HN 1.599 nan 8.310 nan 0.000 0.471 37 A N 1.853 124.487 122.820 -0.310 0.000 2.466 37 A HA 0.442 4.762 4.320 0.000 0.000 0.238 37 A C 0.523 177.891 177.584 -0.360 0.000 1.074 37 A CA -0.066 51.688 52.037 -0.472 0.000 0.774 37 A CB 0.124 18.446 19.000 -1.130 0.000 1.015 37 A HN 0.708 nan 8.150 nan 0.000 0.498 38 H N 0.987 119.980 119.070 -0.128 0.000 2.685 38 H HA 0.458 5.014 4.556 0.000 0.000 0.307 38 H C -0.416 175.100 175.328 0.313 0.000 1.017 38 H CA -0.364 55.742 56.048 0.096 0.000 1.237 38 H CB 0.483 30.271 29.762 0.043 0.000 1.409 38 H HN 0.428 nan 8.280 nan 0.000 0.488 39 S N 3.276 119.214 115.700 0.397 0.000 2.498 39 S HA 0.087 4.557 4.470 0.000 0.000 0.281 39 S C 1.471 176.150 174.600 0.132 0.000 1.265 39 S CA -0.699 57.641 58.200 0.234 0.000 1.071 39 S CB -0.369 62.884 63.200 0.088 0.000 0.894 39 S HN 0.682 nan 8.310 nan 0.000 0.491 40 I N 3.394 124.015 120.570 0.085 0.000 3.812 40 I HA 0.406 4.577 4.170 0.000 0.000 0.320 40 I C -0.485 175.662 176.117 0.051 0.000 1.276 40 I CA -0.260 61.088 61.300 0.080 0.000 1.164 40 I CB 0.295 38.346 38.000 0.084 0.000 1.009 40 I HN 0.237 nan 8.210 nan 0.000 0.431 41 V N 1.763 121.688 119.914 0.018 0.000 2.495 41 V HA 0.435 4.555 4.120 0.000 0.000 0.298 41 V C -0.486 175.615 176.094 0.011 0.000 1.031 41 V CA -0.424 61.883 62.300 0.011 0.000 0.871 41 V CB 1.757 33.561 31.823 -0.032 0.000 0.988 41 V HN 0.261 nan 8.190 nan 0.000 0.432 42 E N 2.918 123.137 120.200 0.032 0.000 2.218 42 E HA 0.509 4.859 4.350 0.000 0.000 0.263 42 E C -1.472 175.151 176.600 0.038 0.000 0.879 42 E CA -0.459 55.958 56.400 0.029 0.000 0.762 42 E CB 1.923 31.643 29.700 0.034 0.000 1.166 42 E HN 0.655 nan 8.360 nan 0.000 0.415 43 C N 2.101 121.417 119.300 0.026 0.000 2.351 43 C HA 0.414 4.875 4.460 0.000 0.000 0.326 43 C C -0.289 174.712 174.990 0.019 0.000 1.272 43 C CA -0.731 58.305 59.018 0.030 0.000 1.650 43 C CB 0.649 28.400 27.740 0.018 0.000 2.257 43 C HN 0.675 nan 8.230 nan 0.000 0.505 44 D N 3.533 123.945 120.400 0.020 0.000 2.438 44 D HA 0.278 4.918 4.640 0.000 0.000 0.257 44 D C -1.354 174.940 176.300 -0.010 0.000 1.148 44 D CA -1.783 52.222 54.000 0.008 0.000 0.902 44 D CB 1.409 42.217 40.800 0.014 0.000 1.062 44 D HN 0.240 nan 8.370 nan 0.000 0.518 45 P HA -0.156 nan 4.420 nan 0.000 0.219 45 P C 1.404 178.669 177.300 -0.058 0.000 1.146 45 P CA 0.556 63.612 63.100 -0.073 0.000 0.808 45 P CB 0.526 32.184 31.700 -0.069 0.000 0.779 46 V N -0.212 119.684 119.914 -0.029 0.000 2.725 46 V HA 0.047 4.167 4.120 0.000 0.000 0.247 46 V C 2.163 178.248 176.094 -0.015 0.000 1.058 46 V CA 1.052 63.339 62.300 -0.021 0.000 1.080 46 V CB -0.798 31.018 31.823 -0.011 0.000 0.713 46 V HN -0.076 nan 8.190 nan 0.000 0.465 47 R N 0.105 120.599 120.500 -0.009 0.000 2.299 47 R HA 0.168 4.508 4.340 0.000 0.000 0.197 47 R C 0.434 176.736 176.300 0.003 0.000 0.971 47 R CA 0.193 56.291 56.100 -0.003 0.000 1.030 47 R CB -0.131 30.169 30.300 0.001 0.000 0.932 47 R HN 0.512 nan 8.270 nan 0.000 0.477 48 K N 1.490 121.888 120.400 -0.002 0.000 3.150 48 K HA -0.207 4.113 4.320 0.000 0.000 0.267 48 K C -0.430 176.215 176.600 0.076 0.000 1.028 48 K CA 0.904 57.198 56.287 0.012 0.000 0.753 48 K CB -1.076 31.430 32.500 0.009 0.000 1.288 48 K HN 0.405 nan 8.250 nan 0.000 0.473 49 E N 0.575 120.822 120.200 0.078 0.000 2.293 49 E HA 0.529 4.879 4.350 0.000 0.000 0.270 49 E C -1.540 175.149 176.600 0.148 0.000 0.879 49 E CA -0.936 55.535 56.400 0.119 0.000 0.756 49 E CB 2.381 32.115 29.700 0.056 0.000 1.208 49 E HN 0.051 nan 8.360 nan 0.000 0.428 50 V N 2.433 122.490 119.914 0.238 0.000 2.540 50 V HA 0.660 4.780 4.120 0.000 0.000 0.302 50 V C -1.415 174.814 176.094 0.224 0.000 1.035 50 V CA -0.243 62.189 62.300 0.219 0.000 0.873 50 V CB 1.817 33.779 31.823 0.232 0.000 0.992 50 V HN 0.613 nan 8.190 nan 0.000 0.428 51 S N 4.738 120.522 115.700 0.139 0.000 2.519 51 S HA 0.802 5.273 4.470 0.000 0.000 0.309 51 S C -1.119 173.542 174.600 0.102 0.000 1.100 51 S CA -0.488 57.773 58.200 0.100 0.000 1.059 51 S CB 1.505 64.731 63.200 0.044 0.000 1.008 51 S HN 0.887 nan 8.310 nan 0.000 0.478 52 V N 5.691 125.674 119.914 0.115 0.000 2.448 52 V HA 0.522 4.642 4.120 0.000 0.000 0.295 52 V C 0.333 176.472 176.094 0.076 0.000 1.025 52 V CA -0.920 61.445 62.300 0.109 0.000 0.859 52 V CB 1.518 33.438 31.823 0.161 0.000 0.988 52 V HN 0.841 nan 8.190 nan 0.000 0.431 53 R N 2.309 122.849 120.500 0.068 0.000 2.316 53 R HA 0.245 4.585 4.340 0.000 0.000 0.314 53 R C 1.108 177.446 176.300 0.062 0.000 1.069 53 R CA 0.546 56.682 56.100 0.059 0.000 0.959 53 R CB 0.943 31.282 30.300 0.065 0.000 0.987 53 R HN 0.968 nan 8.270 nan 0.000 0.446 54 T N 0.066 114.651 114.554 0.051 0.000 3.014 54 T HA 0.309 4.660 4.350 0.000 0.000 0.250 54 T C 0.708 175.433 174.700 0.042 0.000 1.060 54 T CA 0.234 62.364 62.100 0.049 0.000 1.040 54 T CB 0.737 69.631 68.868 0.044 0.000 0.971 54 T HN 0.591 nan 8.240 nan 0.000 0.497 55 G N -1.195 107.627 108.800 0.037 0.000 2.506 55 G HA2 0.575 4.536 3.960 0.000 0.000 0.292 55 G HA3 0.575 4.536 3.960 0.000 0.000 0.292 55 G C -0.042 174.874 174.900 0.026 0.000 1.425 55 G CA -0.065 45.053 45.100 0.030 0.000 0.788 55 G HN 1.042 nan 8.290 nan 0.000 0.490 56 G N -1.570 107.242 108.800 0.020 0.000 2.750 56 G HA2 0.256 4.216 3.960 0.000 0.000 0.228 56 G HA3 0.256 4.216 3.960 0.000 0.000 0.228 56 G C 0.426 175.337 174.900 0.019 0.000 1.367 56 G CA 0.882 45.991 45.100 0.016 0.000 0.871 56 G HN 2.047 nan 8.290 nan 0.000 0.560 57 L N -3.849 117.382 121.223 0.013 0.000 3.909 57 L HA 0.882 5.222 4.340 0.000 0.000 0.209 57 L C 2.446 179.323 176.870 0.013 0.000 1.206 57 L CA 0.742 55.588 54.840 0.010 0.000 1.361 57 L CB -0.757 41.297 42.059 -0.008 0.000 1.798 57 L HN 1.618 nan 8.230 nan 0.000 0.767 58 A N 0.890 123.712 122.820 0.004 0.000 1.831 58 A HA -0.047 4.273 4.320 0.000 0.000 0.213 58 A C 1.540 179.130 177.584 0.010 0.000 1.223 58 A CA 1.739 53.780 52.037 0.007 0.000 0.604 58 A CB -1.012 17.987 19.000 -0.000 0.000 0.878 58 A HN 0.827 nan 8.150 nan 0.000 0.450 59 D N -1.709 118.695 120.400 0.006 0.000 2.402 59 D HA 0.249 4.889 4.640 0.000 0.000 0.216 59 D C 0.148 176.452 176.300 0.006 0.000 1.128 59 D CA 0.049 54.053 54.000 0.006 0.000 0.833 59 D CB 0.115 40.917 40.800 0.003 0.000 0.971 59 D HN 0.284 nan 8.370 nan 0.000 0.503 60 K N 0.261 120.665 120.400 0.007 0.000 2.575 60 K HA 0.323 4.643 4.320 0.000 0.000 0.271 60 K C -1.896 174.709 176.600 0.009 0.000 1.013 60 K CA -0.262 56.029 56.287 0.006 0.000 0.939 60 K CB 1.272 33.774 32.500 0.003 0.000 1.328 60 K HN 0.105 nan 8.250 nan 0.000 0.450 61 S N 1.058 116.764 115.700 0.009 0.000 2.536 61 S HA 0.528 4.998 4.470 0.000 0.000 0.271 61 S C -0.739 173.865 174.600 0.007 0.000 1.134 61 S CA -0.764 57.444 58.200 0.012 0.000 0.897 61 S CB 1.739 64.951 63.200 0.020 0.000 1.094 61 S HN 0.319 nan 8.310 nan 0.000 0.473 62 S N 2.275 117.980 115.700 0.008 0.000 2.580 62 S HA 0.595 5.065 4.470 0.000 0.000 0.274 62 S C 0.090 174.694 174.600 0.006 0.000 1.329 62 S CA -0.752 57.450 58.200 0.003 0.000 1.036 62 S CB 0.293 63.496 63.200 0.005 0.000 0.919 62 S HN 0.719 nan 8.310 nan 0.000 0.515 63 R N 0.711 121.207 120.500 -0.007 0.000 2.836 63 R HA 0.542 4.883 4.340 0.000 0.000 0.269 63 R C -1.109 175.167 176.300 -0.039 0.000 1.010 63 R CA -0.956 55.140 56.100 -0.007 0.000 0.930 63 R CB 1.552 31.848 30.300 -0.006 0.000 1.218 63 R HN 0.422 nan 8.270 nan 0.000 0.473 64 K N 1.530 121.904 120.400 -0.043 0.000 2.541 64 K HA 0.293 4.613 4.320 0.000 0.000 0.250 64 K C -1.051 175.410 176.600 -0.232 0.000 0.950 64 K CA -0.397 55.797 56.287 -0.154 0.000 0.805 64 K CB 2.395 34.859 32.500 -0.059 0.000 1.166 64 K HN 0.803 nan 8.250 nan 0.000 0.430 65 T N -0.139 114.158 114.554 -0.429 0.000 2.887 65 T HA 0.701 5.051 4.350 0.000 0.000 0.288 65 T C -0.910 173.424 174.700 -0.611 0.000 1.021 65 T CA -0.557 61.351 62.100 -0.320 0.000 1.000 65 T CB 0.879 69.659 68.868 -0.146 0.000 1.034 65 T HN 0.385 nan 8.240 nan 0.000 0.467 66 Y N -0.102 120.176 120.300 -0.037 0.000 2.492 66 Y HA 0.545 5.095 4.550 0.000 0.000 0.346 66 Y C 0.284 176.100 175.900 -0.141 0.000 0.997 66 Y CA -0.995 57.010 58.100 -0.159 0.000 1.025 66 Y CB 2.700 41.136 38.460 -0.039 0.000 1.263 66 Y HN 0.724 nan 8.280 nan 0.000 0.454 67 T N 3.944 118.419 114.554 -0.131 0.000 2.794 67 T HA 0.645 4.995 4.350 0.000 0.000 0.280 67 T C -0.963 173.521 174.700 -0.359 0.000 0.987 67 T CA -0.451 61.585 62.100 -0.106 0.000 0.993 67 T CB 0.269 69.108 68.868 -0.049 0.000 0.939 67 T HN 0.321 nan 8.240 nan 0.000 0.449 68 F N 0.311 120.316 119.950 0.091 0.000 2.664 68 F HA 0.376 4.904 4.527 0.000 0.000 0.329 68 F C 1.410 177.213 175.800 0.005 0.000 1.090 68 F CA -1.131 56.900 58.000 0.051 0.000 0.978 68 F CB 1.192 40.225 39.000 0.055 0.000 1.378 68 F HN 0.422 nan 8.300 nan 0.000 0.495 69 D N 0.444 120.967 120.400 0.205 0.000 2.123 69 D HA -0.075 4.565 4.640 0.000 0.000 0.196 69 D C 0.261 176.588 176.300 0.044 0.000 0.992 69 D CA 1.903 55.959 54.000 0.093 0.000 0.833 69 D CB 0.155 41.004 40.800 0.081 0.000 0.954 69 D HN 0.282 nan 8.370 nan 0.000 0.455 70 M N -0.407 119.210 119.600 0.028 0.000 2.575 70 M HA 0.329 4.809 4.480 0.000 0.000 0.284 70 M C -0.986 175.182 176.300 -0.220 0.000 1.253 70 M CA -0.976 54.227 55.300 -0.162 0.000 0.861 70 M CB 3.766 36.198 32.600 -0.279 0.000 1.733 70 M HN -0.252 nan 8.290 nan 0.000 0.462 71 V N -0.790 118.884 119.914 -0.400 0.000 2.789 71 V HA 0.755 4.876 4.120 0.000 0.000 0.311 71 V C -1.895 173.867 176.094 -0.552 0.000 1.073 71 V CA -0.523 61.584 62.300 -0.322 0.000 0.921 71 V CB 2.009 33.795 31.823 -0.063 0.000 1.009 71 V HN 0.717 nan 8.190 nan 0.000 0.426 72 F N 3.546 123.499 119.950 0.005 0.000 2.434 72 F HA 0.805 5.332 4.527 0.000 0.000 0.355 72 F C 1.109 176.903 175.800 -0.010 0.000 1.115 72 F CA -0.081 57.922 58.000 0.005 0.000 1.010 72 F CB 1.715 40.721 39.000 0.009 0.000 1.234 72 F HN 0.931 nan 8.300 nan 0.000 0.439 73 G N 0.955 109.829 108.800 0.123 0.000 2.683 73 G HA2 0.361 4.321 3.960 0.000 0.000 0.260 73 G HA3 0.361 4.321 3.960 0.000 0.000 0.260 73 G C 0.972 175.897 174.900 0.042 0.000 1.238 73 G CA -0.103 45.029 45.100 0.054 0.000 0.934 73 G HN 0.810 nan 8.290 nan 0.000 0.534 74 A N -0.578 122.231 122.820 -0.019 0.000 2.125 74 A HA -0.010 4.310 4.320 0.000 0.000 0.219 74 A C 2.463 180.032 177.584 -0.026 0.000 1.156 74 A CA 2.322 54.324 52.037 -0.059 0.000 0.671 74 A CB -0.446 18.473 19.000 -0.135 0.000 0.794 74 A HN 1.195 nan 8.150 nan 0.000 0.459 75 S N -1.257 114.449 115.700 0.011 0.000 2.548 75 S HA 0.063 4.533 4.470 0.000 0.000 0.215 75 S C 0.713 175.345 174.600 0.053 0.000 0.976 75 S CA 0.426 58.642 58.200 0.027 0.000 0.908 75 S CB -0.728 62.490 63.200 0.031 0.000 0.781 75 S HN 0.335 nan 8.310 nan 0.000 0.519 76 T N 4.101 118.704 114.554 0.082 0.000 2.946 76 T HA 0.176 4.526 4.350 0.000 0.000 0.311 76 T C 0.106 174.851 174.700 0.075 0.000 1.063 76 T CA 0.155 62.323 62.100 0.113 0.000 1.139 76 T CB 0.332 69.314 68.868 0.190 0.000 0.994 76 T HN 0.227 nan 8.240 nan 0.000 0.547 77 K N 2.329 122.767 120.400 0.063 0.000 2.211 77 K HA 0.319 4.639 4.320 0.000 0.000 0.237 77 K C 1.509 178.122 176.600 0.022 0.000 1.002 77 K CA -0.926 55.395 56.287 0.056 0.000 0.885 77 K CB 0.860 33.383 32.500 0.039 0.000 1.136 77 K HN 0.466 nan 8.250 nan 0.000 0.448 78 Q N 0.406 120.215 119.800 0.015 0.000 2.061 78 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 78 Q C 1.872 177.855 176.000 -0.028 0.000 0.984 78 Q CA 1.326 57.103 55.803 -0.044 0.000 0.846 78 Q CB -0.336 28.329 28.738 -0.122 0.000 0.902 78 Q HN 0.508 nan 8.270 nan 0.000 0.421 79 I N 2.190 122.748 120.570 -0.020 0.000 2.163 79 I HA -0.272 3.898 4.170 0.000 0.000 0.243 79 I C 1.307 177.462 176.117 0.064 0.000 1.085 79 I CA 1.669 62.985 61.300 0.027 0.000 1.347 79 I CB -0.456 37.543 38.000 -0.001 0.000 1.044 79 I HN 0.052 nan 8.210 nan 0.000 0.408 80 D N 0.062 120.482 120.400 0.033 0.000 2.116 80 D HA -0.180 4.461 4.640 0.000 0.000 0.193 80 D C 2.403 178.686 176.300 -0.030 0.000 0.998 80 D CA 1.902 55.930 54.000 0.047 0.000 0.836 80 D CB -0.653 40.195 40.800 0.080 0.000 0.951 80 D HN 0.310 nan 8.370 nan 0.000 0.449 81 V N 0.288 120.084 119.914 -0.198 0.000 2.343 81 V HA -0.269 3.851 4.120 0.000 0.000 0.247 81 V C 2.198 178.200 176.094 -0.153 0.000 1.051 81 V CA 1.517 63.565 62.300 -0.420 0.000 1.036 81 V CB -0.715 30.848 31.823 -0.433 0.000 0.654 81 V HN 0.210 nan 8.190 nan 0.000 0.451 82 Y N 1.002 121.223 120.300 -0.132 0.000 2.163 82 Y HA -0.229 4.322 4.550 0.000 0.000 0.288 82 Y C 2.783 178.665 175.900 -0.030 0.000 1.136 82 Y CA 1.885 59.941 58.100 -0.073 0.000 1.147 82 Y CB -0.122 38.300 38.460 -0.062 0.000 0.987 82 Y HN 0.042 nan 8.280 nan 0.000 0.509 83 R N -0.293 120.192 120.500 -0.025 0.000 2.080 83 R HA -0.161 4.179 4.340 0.000 0.000 0.236 83 R C 2.503 178.759 176.300 -0.072 0.000 1.137 83 R CA 1.985 58.047 56.100 -0.064 0.000 0.943 83 R CB -0.480 29.848 30.300 0.047 0.000 0.846 83 R HN 0.264 nan 8.270 nan 0.000 0.431 84 S N -0.340 115.370 115.700 0.016 0.000 2.356 84 S HA -0.125 4.345 4.470 0.000 0.000 0.223 84 S C 1.934 176.569 174.600 0.059 0.000 1.032 84 S CA 1.487 59.748 58.200 0.101 0.000 1.005 84 S CB -0.112 63.290 63.200 0.338 0.000 0.867 84 S HN 0.335 nan 8.310 nan 0.000 0.449 85 V N 0.746 120.663 119.914 0.006 0.000 2.922 85 V HA 0.124 4.244 4.120 0.000 0.000 0.242 85 V C 1.747 177.779 176.094 -0.103 0.000 1.094 85 V CA 0.687 62.985 62.300 -0.003 0.000 1.106 85 V CB -0.081 31.780 31.823 0.063 0.000 0.799 85 V HN 0.331 nan 8.190 nan 0.000 0.474 86 V N -0.309 119.460 119.914 -0.242 0.000 2.446 86 V HA -0.141 3.979 4.120 0.000 0.000 0.244 86 V C 2.732 178.591 176.094 -0.392 0.000 1.039 86 V CA 1.809 63.914 62.300 -0.326 0.000 1.045 86 V CB -1.011 30.579 31.823 -0.388 0.000 0.681 86 V HN 0.649 nan 8.190 nan 0.000 0.459 87 C N 0.616 119.587 119.300 -0.548 0.000 2.376 87 C HA -0.138 4.322 4.460 0.000 0.000 0.275 87 C C 0.740 175.637 174.990 -0.155 0.000 1.200 87 C CA 1.954 60.769 59.018 -0.338 0.000 1.756 87 C CB -2.041 25.546 27.740 -0.254 0.000 2.050 87 C HN 0.458 nan 8.230 nan 0.000 0.460 88 P HA -0.095 nan 4.420 nan 0.000 0.215 88 P C 1.455 178.725 177.300 -0.050 0.000 1.153 88 P CA 1.505 64.567 63.100 -0.062 0.000 0.853 88 P CB -0.197 31.476 31.700 -0.045 0.000 0.788 89 I N -1.466 119.069 120.570 -0.058 0.000 2.179 89 I HA -0.222 3.948 4.170 0.000 0.000 0.242 89 I C 2.232 178.337 176.117 -0.020 0.000 1.088 89 I CA 1.020 62.301 61.300 -0.032 0.000 1.357 89 I CB -0.682 37.301 38.000 -0.028 0.000 1.051 89 I HN -0.098 nan 8.210 nan 0.000 0.409 90 L N 0.639 121.839 121.223 -0.039 0.000 2.127 90 L HA -0.254 4.086 4.340 0.000 0.000 0.211 90 L C 1.890 178.751 176.870 -0.016 0.000 1.089 90 L CA 1.957 56.787 54.840 -0.017 0.000 0.757 90 L CB -0.851 41.205 42.059 -0.005 0.000 0.899 90 L HN 0.216 nan 8.230 nan 0.000 0.434 91 D N -0.596 119.792 120.400 -0.020 0.000 2.117 91 D HA -0.155 4.485 4.640 0.000 0.000 0.198 91 D C 2.069 178.384 176.300 0.026 0.000 0.982 91 D CA 0.995 54.990 54.000 -0.008 0.000 0.828 91 D CB 0.055 40.847 40.800 -0.012 0.000 0.967 91 D HN 0.432 nan 8.370 nan 0.000 0.464 92 E N 0.523 120.748 120.200 0.041 0.000 2.051 92 E HA -0.110 4.240 4.350 0.000 0.000 0.192 92 E C 2.440 179.134 176.600 0.157 0.000 0.991 92 E CA 0.473 56.943 56.400 0.116 0.000 0.799 92 E CB -0.232 29.501 29.700 0.054 0.000 0.748 92 E HN 0.160 nan 8.360 nan 0.000 0.449 93 V N 1.747 121.706 119.914 0.074 0.000 2.287 93 V HA -0.254 3.867 4.120 0.000 0.000 0.248 93 V C 2.443 178.534 176.094 -0.005 0.000 1.053 93 V CA 1.595 63.920 62.300 0.041 0.000 1.027 93 V CB -0.487 31.345 31.823 0.016 0.000 0.646 93 V HN 0.204 nan 8.190 nan 0.000 0.447 94 I N -0.743 119.814 120.570 -0.021 0.000 2.493 94 I HA -0.248 3.922 4.170 0.000 0.000 0.254 94 I C 2.288 178.374 176.117 -0.053 0.000 1.160 94 I CA 1.483 62.748 61.300 -0.058 0.000 1.445 94 I CB -0.260 37.691 38.000 -0.081 0.000 1.086 94 I HN 0.277 nan 8.210 nan 0.000 0.433 95 M N 0.074 119.666 119.600 -0.012 0.000 2.686 95 M HA 0.058 4.539 4.480 0.000 0.000 0.246 95 M C 1.292 177.464 176.300 -0.214 0.000 1.096 95 M CA 0.942 56.220 55.300 -0.037 0.000 1.076 95 M CB -0.053 32.612 32.600 0.109 0.000 1.504 95 M HN 0.478 nan 8.290 nan 0.000 0.524 96 G N 0.034 108.716 108.800 -0.197 0.000 2.131 96 G HA2 -0.234 3.726 3.960 0.000 0.000 0.201 96 G HA3 -0.234 3.726 3.960 0.000 0.000 0.201 96 G C -0.547 174.113 174.900 -0.400 0.000 1.000 96 G CA -0.585 44.339 45.100 -0.292 0.000 0.680 96 G HN 0.401 nan 8.290 nan 0.000 0.514 97 Y N 0.465 120.742 120.300 -0.038 0.000 2.419 97 Y HA 0.593 5.143 4.550 0.000 0.000 0.328 97 Y C 0.655 176.536 175.900 -0.032 0.000 1.162 97 Y CA -1.307 56.774 58.100 -0.032 0.000 1.174 97 Y CB 1.002 39.447 38.460 -0.024 0.000 1.228 97 Y HN 0.084 nan 8.280 nan 0.000 0.473 98 N N 1.206 120.000 118.700 0.157 0.000 2.499 98 N HA 0.418 5.159 4.740 0.000 0.000 0.281 98 N C -1.262 174.289 175.510 0.068 0.000 1.098 98 N CA -0.074 53.020 53.050 0.075 0.000 0.979 98 N CB 1.162 39.675 38.487 0.042 0.000 1.121 98 N HN 0.476 nan 8.380 nan 0.000 0.466 99 C N 0.426 119.748 119.300 0.036 0.000 2.797 99 C HA 0.653 5.113 4.460 0.000 0.000 0.306 99 C C -0.128 174.854 174.990 -0.014 0.000 1.207 99 C CA -0.604 58.425 59.018 0.017 0.000 1.507 99 C CB 1.896 29.648 27.740 0.020 0.000 2.028 99 C HN 0.616 nan 8.230 nan 0.000 0.475 100 T N 2.575 117.108 114.554 -0.035 0.000 2.921 100 T HA 0.587 4.937 4.350 0.000 0.000 0.297 100 T C -0.795 173.836 174.700 -0.114 0.000 1.013 100 T CA -0.166 61.856 62.100 -0.130 0.000 0.990 100 T CB 0.835 69.564 68.868 -0.232 0.000 1.023 100 T HN 0.463 nan 8.240 nan 0.000 0.447 101 I N 3.283 123.774 120.570 -0.131 0.000 2.339 101 I HA 0.475 4.645 4.170 0.000 0.000 0.290 101 I C -0.807 175.242 176.117 -0.113 0.000 0.994 101 I CA -0.762 60.510 61.300 -0.047 0.000 1.191 101 I CB 1.004 39.010 38.000 0.010 0.000 1.343 101 I HN 0.494 nan 8.210 nan 0.000 0.458 102 F N 4.266 124.267 119.950 0.086 0.000 2.422 102 F HA 0.658 5.185 4.527 0.000 0.000 0.333 102 F C 0.574 176.441 175.800 0.111 0.000 1.095 102 F CA -0.581 57.485 58.000 0.110 0.000 1.038 102 F CB 1.602 40.683 39.000 0.135 0.000 1.156 102 F HN 0.418 nan 8.300 nan 0.000 0.483 103 A N 3.526 126.527 122.820 0.302 0.000 2.288 103 A HA 0.617 4.937 4.320 0.000 0.000 0.320 103 A C -1.919 175.809 177.584 0.239 0.000 1.217 103 A CA -0.507 51.660 52.037 0.218 0.000 0.840 103 A CB 0.371 19.448 19.000 0.128 0.000 1.179 103 A HN 0.733 nan 8.150 nan 0.000 0.504 104 Y N 1.521 121.862 120.300 0.069 0.000 2.442 104 Y HA 0.644 5.195 4.550 0.001 0.000 0.344 104 Y C 0.187 176.059 175.900 -0.048 0.000 0.976 104 Y CA 0.385 58.483 58.100 -0.004 0.000 1.040 104 Y CB 2.089 40.532 38.460 -0.028 0.000 1.228 104 Y HN 1.356 nan 8.280 nan 0.000 0.451 105 G N 4.289 112.780 108.800 -0.515 0.000 2.339 105 G HA2 0.212 4.172 3.960 0.000 0.000 0.302 105 G HA3 0.212 4.172 3.960 0.000 0.000 0.302 105 G C -1.974 172.727 174.900 -0.332 0.000 1.425 105 G CA -0.885 44.034 45.100 -0.302 0.000 0.899 105 G HN 0.873 nan 8.290 nan 0.000 0.619 106 Q N -0.203 119.469 119.800 -0.214 0.000 2.394 106 Q HA 0.513 4.853 4.340 0.000 0.000 0.248 106 Q C 0.058 175.980 176.000 -0.130 0.000 0.992 106 Q CA 0.124 55.823 55.803 -0.174 0.000 0.888 106 Q CB 0.452 29.123 28.738 -0.112 0.000 1.257 106 Q HN 0.412 nan 8.270 nan 0.000 0.462 107 T N 1.781 116.267 114.554 -0.114 0.000 2.849 107 T HA 0.254 4.604 4.350 0.000 0.000 0.289 107 T C 1.015 175.680 174.700 -0.058 0.000 1.010 107 T CA 1.180 63.233 62.100 -0.079 0.000 1.161 107 T CB -0.099 68.730 68.868 -0.066 0.000 0.989 107 T HN 0.998 nan 8.240 nan 0.000 0.523 108 G N 2.531 111.304 108.800 -0.045 0.000 2.179 108 G HA2 -0.287 3.674 3.960 0.000 0.000 0.220 108 G HA3 -0.287 3.674 3.960 0.000 0.000 0.220 108 G C 0.822 175.694 174.900 -0.048 0.000 0.990 108 G CA 0.473 45.550 45.100 -0.037 0.000 0.646 108 G HN 0.978 nan 8.290 nan 0.000 0.517 109 T N -2.163 112.360 114.554 -0.052 0.000 3.040 109 T HA 0.484 4.834 4.350 0.000 0.000 0.250 109 T C 1.917 176.587 174.700 -0.051 0.000 1.058 109 T CA 1.402 63.466 62.100 -0.060 0.000 0.988 109 T CB 0.759 69.591 68.868 -0.060 0.000 0.993 109 T HN 2.131 nan 8.240 nan 0.000 0.519 110 G N 1.628 110.417 108.800 -0.018 0.000 2.151 110 G HA2 -0.189 3.771 3.960 0.000 0.000 0.156 110 G HA3 -0.189 3.771 3.960 0.000 0.000 0.156 110 G C 0.615 175.578 174.900 0.104 0.000 1.017 110 G CA 0.100 45.227 45.100 0.045 0.000 0.686 110 G HN 0.466 nan 8.290 nan 0.000 0.503 111 K N -0.405 120.029 120.400 0.056 0.000 2.002 111 K HA -0.075 4.245 4.320 0.000 0.000 0.209 111 K C 2.536 179.180 176.600 0.073 0.000 1.048 111 K CA 1.945 58.266 56.287 0.057 0.000 0.930 111 K CB -0.277 32.236 32.500 0.021 0.000 0.714 111 K HN 0.308 nan 8.250 nan 0.000 0.438 112 T N 1.119 115.717 114.554 0.073 0.000 2.821 112 T HA -0.122 4.228 4.350 0.000 0.000 0.267 112 T C 1.485 176.230 174.700 0.076 0.000 1.046 112 T CA 0.967 63.104 62.100 0.063 0.000 1.139 112 T CB -0.332 68.570 68.868 0.056 0.000 0.871 112 T HN 0.174 nan 8.240 nan 0.000 0.454 113 F N 2.115 122.056 119.950 -0.015 0.000 2.091 113 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 113 F C 2.457 178.241 175.800 -0.026 0.000 1.103 113 F CA 1.583 59.572 58.000 -0.019 0.000 1.228 113 F CB -0.697 38.290 39.000 -0.021 0.000 0.984 113 F HN 0.065 nan 8.300 nan 0.000 0.477 114 T N 0.792 115.429 114.554 0.138 0.000 2.737 114 T HA -0.164 4.186 4.350 0.000 0.000 0.265 114 T C 2.026 176.693 174.700 -0.056 0.000 1.038 114 T CA 1.613 63.732 62.100 0.032 0.000 1.144 114 T CB -0.166 68.749 68.868 0.078 0.000 0.866 114 T HN 0.153 nan 8.240 nan 0.000 0.434 115 M N 0.714 120.298 119.600 -0.027 0.000 2.200 115 M HA 0.066 4.546 4.480 0.000 0.000 0.265 115 M C 1.837 178.079 176.300 -0.096 0.000 1.066 115 M CA 1.547 56.823 55.300 -0.040 0.000 1.127 115 M CB -0.631 31.968 32.600 -0.002 0.000 1.379 115 M HN 0.373 nan 8.290 nan 0.000 0.420 116 E N -1.017 119.116 120.200 -0.113 0.000 2.354 116 E HA 0.348 4.698 4.350 0.000 0.000 0.203 116 E C 0.894 177.386 176.600 -0.180 0.000 0.841 116 E CA 0.339 56.659 56.400 -0.134 0.000 1.046 116 E CB 0.575 30.224 29.700 -0.085 0.000 1.040 116 E HN 0.446 nan 8.360 nan 0.000 0.504 117 G N 1.307 109.943 108.800 -0.273 0.000 2.698 117 G HA2 -0.212 3.748 3.960 0.000 0.000 0.225 117 G HA3 -0.212 3.748 3.960 0.000 0.000 0.225 117 G C -0.742 174.006 174.900 -0.253 0.000 1.345 117 G CA -0.310 44.515 45.100 -0.458 0.000 0.871 117 G HN 0.149 nan 8.290 nan 0.000 0.540 118 E N -0.629 119.438 120.200 -0.222 0.000 2.433 118 E HA 0.612 4.962 4.350 0.000 0.000 0.273 118 E C -0.388 176.208 176.600 -0.007 0.000 0.950 118 E CA -1.222 55.155 56.400 -0.039 0.000 0.796 118 E CB 1.224 30.965 29.700 0.067 0.000 1.330 118 E HN 0.410 nan 8.360 nan 0.000 0.455 119 R N 0.631 121.161 120.500 0.049 0.000 2.308 119 R HA 0.352 4.692 4.340 0.000 0.000 0.305 119 R C -0.513 175.834 176.300 0.079 0.000 1.053 119 R CA -0.429 55.712 56.100 0.068 0.000 0.957 119 R CB 0.924 31.282 30.300 0.097 0.000 1.022 119 R HN 0.420 nan 8.270 nan 0.000 0.461 120 S N 4.671 120.429 115.700 0.096 0.000 2.549 120 S HA 0.127 4.597 4.470 0.000 0.000 0.286 120 S C -1.929 172.749 174.600 0.131 0.000 1.314 120 S CA -0.721 57.566 58.200 0.144 0.000 1.062 120 S CB 0.157 63.524 63.200 0.278 0.000 0.865 120 S HN 0.336 nan 8.310 nan 0.000 0.498 121 P HA 0.108 nan 4.420 nan 0.000 0.269 121 P C 0.430 177.762 177.300 0.052 0.000 1.211 121 P CA 0.188 63.331 63.100 0.071 0.000 0.781 121 P CB 0.189 31.925 31.700 0.060 0.000 0.877 122 N N 0.801 119.521 118.700 0.034 0.000 2.741 122 N HA -0.225 4.515 4.740 0.000 0.000 0.250 122 N C -0.696 174.814 175.510 -0.001 0.000 1.115 122 N CA 1.324 54.381 53.050 0.013 0.000 0.724 122 N CB -1.794 36.694 38.487 0.001 0.000 1.090 122 N HN 0.653 nan 8.380 nan 0.000 0.558 123 E N -1.551 118.659 120.200 0.016 0.000 2.360 123 E HA -0.324 4.026 4.350 0.000 0.000 0.238 123 E C 0.519 177.094 176.600 -0.042 0.000 1.186 123 E CA 0.873 57.277 56.400 0.006 0.000 0.719 123 E CB -1.047 28.654 29.700 0.002 0.000 1.236 123 E HN 0.692 nan 8.360 nan 0.000 0.386 124 E N -0.656 119.506 120.200 -0.063 0.000 2.158 124 E HA -0.089 4.261 4.350 0.000 0.000 0.191 124 E C -0.001 176.336 176.600 -0.437 0.000 0.982 124 E CA 0.931 57.170 56.400 -0.267 0.000 0.823 124 E CB 0.349 29.849 29.700 -0.335 0.000 0.766 124 E HN 0.323 nan 8.360 nan 0.000 0.468 125 Y N -0.422 119.850 120.300 -0.047 0.000 2.570 125 Y HA 0.203 4.753 4.550 0.000 0.000 0.345 125 Y C 0.506 176.349 175.900 -0.095 0.000 1.014 125 Y CA -1.125 56.929 58.100 -0.077 0.000 1.063 125 Y CB 1.554 39.960 38.460 -0.090 0.000 1.272 125 Y HN -0.183 nan 8.280 nan 0.000 0.477 126 T N -1.894 112.681 114.554 0.036 0.000 2.788 126 T HA -0.010 4.341 4.350 0.000 0.000 0.287 126 T C 1.099 175.714 174.700 -0.141 0.000 1.007 126 T CA -0.630 61.427 62.100 -0.072 0.000 1.005 126 T CB 0.572 69.358 68.868 -0.137 0.000 1.012 126 T HN 0.948 nan 8.240 nan 0.000 0.530 127 W N 1.518 122.615 121.300 -0.338 0.000 2.363 127 W HA -0.118 4.542 4.660 0.001 0.000 0.296 127 W C 1.303 177.653 176.519 -0.282 0.000 1.212 127 W CA 1.433 58.532 57.345 -0.409 0.000 1.260 127 W CB -0.727 28.248 29.460 -0.808 0.000 1.131 127 W HN 0.922 nan 8.180 nan 0.000 0.530 128 E N 0.604 119.994 120.200 -1.350 0.000 2.274 128 E HA -0.135 4.215 4.350 0.000 0.000 0.194 128 E C 1.337 177.457 176.600 -0.800 0.000 0.996 128 E CA 1.095 56.610 56.400 -1.475 0.000 0.840 128 E CB -0.515 28.206 29.700 -1.631 0.000 0.772 128 E HN 0.455 nan 8.360 nan 0.000 0.491 129 E N 0.814 120.713 120.200 -0.502 0.000 2.481 129 E HA 0.018 4.368 4.350 0.000 0.000 0.198 129 E C -0.151 176.225 176.600 -0.373 0.000 1.027 129 E CA -0.251 55.958 56.400 -0.317 0.000 0.900 129 E CB 0.375 30.004 29.700 -0.119 0.000 0.993 129 E HN 0.120 nan 8.360 nan 0.000 0.482 130 D N 2.061 122.244 120.400 -0.361 0.000 2.401 130 D HA -0.008 4.632 4.640 0.000 0.000 0.254 130 D C -1.398 174.627 176.300 -0.459 0.000 1.192 130 D CA -1.700 52.029 54.000 -0.451 0.000 0.885 130 D CB 1.310 41.993 40.800 -0.194 0.000 1.147 130 D HN -0.011 nan 8.370 nan 0.000 0.478 131 P HA -0.063 nan 4.420 nan 0.000 0.226 131 P C 1.307 178.468 177.300 -0.233 0.000 1.153 131 P CA 0.544 63.426 63.100 -0.363 0.000 0.777 131 P CB 0.395 31.882 31.700 -0.355 0.000 0.794 132 L N -1.236 119.854 121.223 -0.221 0.000 2.592 132 L HA 0.242 4.582 4.340 0.000 0.000 0.227 132 L C 1.206 177.904 176.870 -0.285 0.000 1.127 132 L CA -0.507 54.219 54.840 -0.190 0.000 0.884 132 L CB -0.485 41.528 42.059 -0.077 0.000 1.065 132 L HN -0.144 nan 8.230 nan 0.000 0.457 133 A N 0.523 123.204 122.820 -0.232 0.000 2.531 133 A HA 0.428 4.748 4.320 0.000 0.000 0.236 133 A C 0.791 178.225 177.584 -0.251 0.000 1.062 133 A CA 0.586 52.503 52.037 -0.199 0.000 0.760 133 A CB 0.083 18.989 19.000 -0.156 0.000 0.995 133 A HN 0.293 nan 8.150 nan 0.000 0.501 134 G N 0.084 108.744 108.800 -0.234 0.000 2.606 134 G HA2 0.446 4.406 3.960 0.000 0.000 0.262 134 G HA3 0.446 4.406 3.960 0.000 0.000 0.262 134 G C 0.918 175.733 174.900 -0.141 0.000 1.394 134 G CA -0.332 44.635 45.100 -0.222 0.000 1.044 134 G HN 0.614 nan 8.290 nan 0.000 0.553 135 I N -0.242 120.279 120.570 -0.082 0.000 2.179 135 I HA -0.147 4.023 4.170 0.000 0.000 0.242 135 I C 2.643 178.741 176.117 -0.032 0.000 1.088 135 I CA 1.035 62.341 61.300 0.010 0.000 1.357 135 I CB -0.207 37.815 38.000 0.036 0.000 1.051 135 I HN 0.341 nan 8.210 nan 0.000 0.409 136 I N 0.931 121.426 120.570 -0.125 0.000 2.142 136 I HA -0.198 3.973 4.170 0.000 0.000 0.240 136 I C -0.261 175.768 176.117 -0.147 0.000 1.078 136 I CA 1.569 62.727 61.300 -0.237 0.000 1.343 136 I CB -1.808 35.878 38.000 -0.523 0.000 1.046 136 I HN 0.185 nan 8.210 nan 0.000 0.405 137 P HA -0.163 nan 4.420 nan 0.000 0.215 137 P C 1.474 178.874 177.300 0.167 0.000 1.157 137 P CA 1.637 64.798 63.100 0.102 0.000 0.863 137 P CB -0.209 31.598 31.700 0.179 0.000 0.787 138 R N -0.431 120.031 120.500 -0.063 0.000 2.094 138 R HA -0.116 4.224 4.340 0.000 0.000 0.239 138 R C 2.522 178.738 176.300 -0.140 0.000 1.137 138 R CA 2.368 58.288 56.100 -0.300 0.000 0.943 138 R CB -1.734 28.049 30.300 -0.862 0.000 0.850 138 R HN 0.211 nan 8.270 nan 0.000 0.433 139 T N 1.665 116.221 114.554 0.004 0.000 2.624 139 T HA -0.164 4.186 4.350 0.000 0.000 0.268 139 T C 1.755 176.557 174.700 0.170 0.000 1.041 139 T CA 1.335 63.544 62.100 0.182 0.000 1.159 139 T CB -0.230 68.738 68.868 0.167 0.000 0.863 139 T HN -0.005 nan 8.240 nan 0.000 0.434 140 L N 0.616 121.955 121.223 0.193 0.000 2.017 140 L HA -0.071 4.270 4.340 0.000 0.000 0.208 140 L C 2.322 179.470 176.870 0.463 0.000 1.073 140 L CA 1.666 56.682 54.840 0.294 0.000 0.745 140 L CB -1.384 40.848 42.059 0.287 0.000 0.894 140 L HN 0.480 nan 8.230 nan 0.000 0.432 141 H N -0.681 118.614 119.070 0.376 0.000 2.387 141 H HA -0.147 4.409 4.556 0.000 0.000 0.299 141 H C 1.741 177.213 175.328 0.240 0.000 1.099 141 H CA 1.443 57.694 56.048 0.339 0.000 1.315 141 H CB 0.588 30.416 29.762 0.111 0.000 1.380 141 H HN 0.368 nan 8.280 nan 0.000 0.513 142 Q N 0.236 120.139 119.800 0.170 0.000 2.302 142 Q HA 0.022 4.362 4.340 0.000 0.000 0.202 142 Q C 2.699 178.708 176.000 0.015 0.000 0.936 142 Q CA 0.187 56.042 55.803 0.088 0.000 0.886 142 Q CB 0.174 29.024 28.738 0.187 0.000 0.986 142 Q HN 0.562 nan 8.270 nan 0.000 0.487 143 I N 0.266 120.821 120.570 -0.025 0.000 2.163 143 I HA -0.294 3.876 4.170 0.000 0.000 0.243 143 I C 1.801 177.703 176.117 -0.360 0.000 1.085 143 I CA 1.402 62.556 61.300 -0.242 0.000 1.347 143 I CB -0.377 37.417 38.000 -0.342 0.000 1.044 143 I HN 0.044 nan 8.210 nan 0.000 0.408 144 F N 0.796 120.738 119.950 -0.013 0.000 2.171 144 F HA -0.212 4.315 4.527 0.000 0.000 0.300 144 F C 2.542 178.325 175.800 -0.027 0.000 1.090 144 F CA 1.528 59.567 58.000 0.065 0.000 1.293 144 F CB -0.591 38.484 39.000 0.124 0.000 1.013 144 F HN 0.026 nan 8.300 nan 0.000 0.486 145 E N 0.681 120.913 120.200 0.053 0.000 2.017 145 E HA -0.173 4.177 4.350 0.000 0.000 0.193 145 E C 2.112 178.696 176.600 -0.026 0.000 0.997 145 E CA 1.431 57.828 56.400 -0.005 0.000 0.804 145 E CB -0.119 29.553 29.700 -0.046 0.000 0.757 145 E HN 0.177 nan 8.360 nan 0.000 0.448 146 K N -0.610 119.749 120.400 -0.069 0.000 2.113 146 K HA -0.140 4.180 4.320 0.000 0.000 0.208 146 K C 0.826 177.342 176.600 -0.140 0.000 1.047 146 K CA 0.821 57.052 56.287 -0.094 0.000 0.928 146 K CB 0.003 32.439 32.500 -0.107 0.000 0.716 146 K HN 0.104 nan 8.250 nan 0.000 0.446 147 L N 0.428 121.499 121.223 -0.253 0.000 2.872 147 L HA 0.054 4.394 4.340 0.000 0.000 0.245 147 L C 1.635 178.483 176.870 -0.036 0.000 1.211 147 L CA 0.837 55.482 54.840 -0.324 0.000 1.013 147 L CB -0.109 41.346 42.059 -1.006 0.000 1.326 147 L HN 0.051 nan 8.230 nan 0.000 0.525 148 T N 0.501 115.081 114.554 0.043 0.000 2.674 148 T HA -0.126 4.224 4.350 0.000 0.000 0.265 148 T C 0.818 175.602 174.700 0.140 0.000 1.039 148 T CA 2.076 64.263 62.100 0.146 0.000 1.150 148 T CB 0.103 69.033 68.868 0.103 0.000 0.864 148 T HN 0.521 nan 8.240 nan 0.000 0.427 149 D N -0.229 120.222 120.400 0.085 0.000 2.822 149 D HA 0.101 4.741 4.640 0.000 0.000 0.327 149 D C 0.533 176.864 176.300 0.051 0.000 1.577 149 D CA -0.345 53.699 54.000 0.074 0.000 0.785 149 D CB -1.201 39.635 40.800 0.059 0.000 1.199 149 D HN 0.434 nan 8.370 nan 0.000 0.443 150 N N 0.976 119.702 118.700 0.043 0.000 2.398 150 N HA 0.114 4.854 4.740 0.000 0.000 0.188 150 N C 1.538 177.067 175.510 0.031 0.000 1.122 150 N CA 0.789 53.854 53.050 0.025 0.000 0.866 150 N CB 0.105 38.593 38.487 0.001 0.000 0.970 150 N HN 0.362 nan 8.380 nan 0.000 0.462 151 G N -1.015 107.815 108.800 0.051 0.000 2.176 151 G HA2 -0.228 3.732 3.960 0.000 0.000 0.232 151 G HA3 -0.228 3.732 3.960 0.000 0.000 0.232 151 G C -0.243 174.694 174.900 0.061 0.000 0.986 151 G CA 0.333 45.464 45.100 0.051 0.000 0.643 151 G HN 0.432 nan 8.290 nan 0.000 0.522 152 T N 2.058 116.657 114.554 0.076 0.000 2.747 152 T HA 0.466 4.816 4.350 0.000 0.000 0.301 152 T C 0.207 175.032 174.700 0.208 0.000 0.952 152 T CA -0.211 61.948 62.100 0.098 0.000 0.983 152 T CB 1.216 70.111 68.868 0.046 0.000 0.930 152 T HN 0.399 nan 8.240 nan 0.000 0.494 153 E N 3.011 123.311 120.200 0.165 0.000 2.376 153 E HA 0.393 4.743 4.350 0.000 0.000 0.266 153 E C -0.395 176.352 176.600 0.245 0.000 1.009 153 E CA -0.112 56.388 56.400 0.167 0.000 0.902 153 E CB 0.437 30.182 29.700 0.075 0.000 0.972 153 E HN 0.654 nan 8.360 nan 0.000 0.439 154 F N -0.369 119.597 119.950 0.027 0.000 2.631 154 F HA 0.581 5.108 4.527 0.000 0.000 0.308 154 F C -0.795 175.022 175.800 0.028 0.000 1.097 154 F CA -1.062 56.949 58.000 0.018 0.000 0.952 154 F CB 1.308 40.294 39.000 -0.022 0.000 1.307 154 F HN 0.260 nan 8.300 nan 0.000 0.450 155 S N 1.679 117.414 115.700 0.058 0.000 2.536 155 S HA 0.880 5.350 4.470 0.000 0.000 0.298 155 S C -1.387 173.287 174.600 0.124 0.000 1.083 155 S CA -0.686 57.501 58.200 -0.022 0.000 0.995 155 S CB 1.737 64.903 63.200 -0.056 0.000 1.058 155 S HN 0.787 nan 8.310 nan 0.000 0.488 156 V N 2.168 122.131 119.914 0.081 0.000 2.581 156 V HA 0.626 4.746 4.120 0.000 0.000 0.303 156 V C -0.295 175.827 176.094 0.047 0.000 1.041 156 V CA -0.673 61.680 62.300 0.088 0.000 0.907 156 V CB 1.514 33.381 31.823 0.074 0.000 0.994 156 V HN 0.957 nan 8.190 nan 0.000 0.442 157 K N 2.503 122.933 120.400 0.050 0.000 2.482 157 K HA 0.720 5.041 4.320 0.000 0.000 0.251 157 K C -1.198 175.408 176.600 0.009 0.000 0.936 157 K CA -0.636 55.657 56.287 0.010 0.000 0.791 157 K CB 2.557 35.050 32.500 -0.012 0.000 1.213 157 K HN 0.640 nan 8.250 nan 0.000 0.428 158 V N -0.563 119.335 119.914 -0.026 0.000 2.581 158 V HA 0.818 4.938 4.120 0.000 0.000 0.303 158 V C -0.364 175.587 176.094 -0.238 0.000 1.041 158 V CA -0.549 61.670 62.300 -0.134 0.000 0.907 158 V CB 1.540 33.325 31.823 -0.062 0.000 0.994 158 V HN 0.828 nan 8.190 nan 0.000 0.442 159 S N 4.003 119.475 115.700 -0.379 0.000 2.599 159 S HA 0.873 5.343 4.470 0.000 0.000 0.287 159 S C -1.180 173.114 174.600 -0.511 0.000 1.105 159 S CA -0.807 57.194 58.200 -0.332 0.000 0.899 159 S CB 1.912 65.008 63.200 -0.174 0.000 1.100 159 S HN 1.464 nan 8.310 nan 0.000 0.482 160 L N 2.129 123.173 121.223 -0.299 0.000 2.427 160 L HA 0.675 5.015 4.340 0.000 0.000 0.264 160 L C -1.547 175.306 176.870 -0.028 0.000 0.989 160 L CA -0.694 54.034 54.840 -0.187 0.000 0.865 160 L CB 1.261 43.267 42.059 -0.088 0.000 1.209 160 L HN 0.850 nan 8.230 nan 0.000 0.430 161 L N 4.437 125.662 121.223 0.003 0.000 2.295 161 L HA 0.653 4.993 4.340 0.000 0.000 0.285 161 L C -0.642 176.305 176.870 0.128 0.000 1.035 161 L CA 0.338 55.215 54.840 0.061 0.000 0.806 161 L CB 1.269 43.347 42.059 0.032 0.000 1.214 161 L HN 0.662 nan 8.230 nan 0.000 0.426 162 E N 5.433 125.758 120.200 0.208 0.000 2.312 162 E HA 0.546 4.896 4.350 0.000 0.000 0.267 162 E C -1.328 175.484 176.600 0.353 0.000 0.894 162 E CA -0.743 55.824 56.400 0.278 0.000 0.773 162 E CB 2.764 32.668 29.700 0.340 0.000 1.241 162 E HN 0.503 nan 8.360 nan 0.000 0.432 163 I N 1.996 122.765 120.570 0.332 0.000 2.447 163 I HA 0.331 4.501 4.170 0.000 0.000 0.287 163 I C -1.379 174.965 176.117 0.379 0.000 1.023 163 I CA -0.872 60.639 61.300 0.350 0.000 1.083 163 I CB 1.242 39.410 38.000 0.279 0.000 1.245 163 I HN 0.474 nan 8.210 nan 0.000 0.434 164 Y N 5.877 126.385 120.300 0.346 0.000 2.386 164 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 164 Y C 0.440 176.489 175.900 0.250 0.000 1.002 164 Y CA -0.775 57.457 58.100 0.219 0.000 1.068 164 Y CB 1.395 39.986 38.460 0.219 0.000 1.203 164 Y HN 0.695 nan 8.280 nan 0.000 0.443 165 N N 4.086 122.646 118.700 -0.233 0.000 2.721 165 N HA -0.227 4.513 4.740 0.000 0.000 0.249 165 N C -0.408 175.131 175.510 0.049 0.000 1.072 165 N CA 1.425 54.405 53.050 -0.117 0.000 0.710 165 N CB -0.420 38.029 38.487 -0.063 0.000 0.993 165 N HN 0.757 nan 8.380 nan 0.000 0.547 166 E N -2.798 117.446 120.200 0.073 0.000 3.496 166 E HA -0.238 4.112 4.350 0.000 0.000 0.300 166 E C -0.606 176.022 176.600 0.047 0.000 0.877 166 E CA 1.456 57.891 56.400 0.058 0.000 1.050 166 E CB -1.429 28.285 29.700 0.024 0.000 1.532 166 E HN 0.774 nan 8.360 nan 0.000 0.447 167 E N -0.005 120.255 120.200 0.100 0.000 2.222 167 E HA 0.653 5.003 4.350 0.000 0.000 0.267 167 E C 0.334 176.824 176.600 -0.183 0.000 0.963 167 E CA -0.826 55.540 56.400 -0.057 0.000 0.837 167 E CB 1.558 31.232 29.700 -0.044 0.000 1.183 167 E HN -0.019 nan 8.360 nan 0.000 0.403 168 L N 1.858 122.799 121.223 -0.469 0.000 2.334 168 L HA 0.567 4.907 4.340 0.000 0.000 0.276 168 L C -0.908 175.531 176.870 -0.718 0.000 1.014 168 L CA -0.738 53.886 54.840 -0.359 0.000 0.815 168 L CB 0.640 42.592 42.059 -0.179 0.000 1.268 168 L HN 0.455 nan 8.230 nan 0.000 0.428 169 F N 0.069 120.075 119.950 0.094 0.000 2.569 169 F HA 0.290 4.817 4.527 0.001 0.000 0.312 169 F C -0.107 175.727 175.800 0.057 0.000 1.109 169 F CA -0.862 57.184 58.000 0.077 0.000 0.919 169 F CB 1.902 40.969 39.000 0.113 0.000 1.211 169 F HN 0.342 nan 8.300 nan 0.000 0.446 170 D N 3.318 123.828 120.400 0.183 0.000 2.347 170 D HA 0.217 4.857 4.640 0.000 0.000 0.235 170 D C 0.125 176.484 176.300 0.098 0.000 1.149 170 D CA -0.018 54.043 54.000 0.101 0.000 0.850 170 D CB 1.164 41.994 40.800 0.050 0.000 1.061 170 D HN 0.437 nan 8.370 nan 0.000 0.487 171 L N 4.377 125.650 121.223 0.083 0.000 2.653 171 L HA 0.167 4.507 4.340 0.000 0.000 0.231 171 L C 1.323 178.207 176.870 0.024 0.000 1.153 171 L CA 0.246 55.120 54.840 0.057 0.000 0.933 171 L CB 0.029 42.141 42.059 0.088 0.000 1.175 171 L HN 0.526 nan 8.230 nan 0.000 0.473 172 L N -1.401 119.824 121.223 0.004 0.000 2.730 172 L HA 0.143 4.483 4.340 0.000 0.000 0.236 172 L C 1.100 177.961 176.870 -0.014 0.000 1.061 172 L CA 0.050 54.883 54.840 -0.012 0.000 0.898 172 L CB 0.477 42.511 42.059 -0.043 0.000 1.270 172 L HN 0.248 nan 8.230 nan 0.000 0.500 173 N N 2.326 121.020 118.700 -0.010 0.000 2.394 173 N HA -0.052 4.688 4.740 0.000 0.000 0.277 173 N C -1.789 173.717 175.510 -0.007 0.000 1.346 173 N CA -0.849 52.196 53.050 -0.008 0.000 0.910 173 N CB 1.085 39.572 38.487 -0.001 0.000 1.201 173 N HN 0.001 nan 8.380 nan 0.000 0.488 174 P HA 0.001 nan 4.420 nan 0.000 0.229 174 P C 0.199 177.494 177.300 -0.008 0.000 1.160 174 P CA 0.718 63.811 63.100 -0.012 0.000 0.777 174 P CB 0.415 32.108 31.700 -0.011 0.000 0.814 175 S N -1.004 114.693 115.700 -0.005 0.000 2.597 175 S HA 0.187 4.658 4.470 0.000 0.000 0.224 175 S C 0.668 175.268 174.600 0.000 0.000 0.955 175 S CA -0.118 58.081 58.200 -0.003 0.000 0.933 175 S CB -0.411 62.788 63.200 -0.002 0.000 0.788 175 S HN 0.265 nan 8.310 nan 0.000 0.488 176 S N 0.272 115.973 115.700 0.002 0.000 2.579 176 S HA 0.549 5.019 4.470 0.000 0.000 0.272 176 S C -1.603 173.001 174.600 0.007 0.000 1.141 176 S CA -0.974 57.230 58.200 0.007 0.000 0.843 176 S CB 1.776 64.985 63.200 0.014 0.000 1.122 176 S HN 0.055 nan 8.310 nan 0.000 0.468 177 D N 0.599 121.005 120.400 0.011 0.000 2.304 177 D HA 0.392 5.032 4.640 0.000 0.000 0.250 177 D C 1.660 177.976 176.300 0.026 0.000 1.107 177 D CA -0.370 53.633 54.000 0.007 0.000 0.885 177 D CB 1.378 42.180 40.800 0.004 0.000 1.192 177 D HN 0.439 nan 8.370 nan 0.000 0.436 178 V N 2.223 122.140 119.914 0.005 0.000 2.370 178 V HA -0.294 3.826 4.120 0.000 0.000 0.252 178 V C 2.175 178.340 176.094 0.119 0.000 1.068 178 V CA 2.040 64.355 62.300 0.024 0.000 1.061 178 V CB -1.543 30.220 31.823 -0.100 0.000 0.656 178 V HN 0.688 nan 8.190 nan 0.000 0.455 179 S N -0.506 115.231 115.700 0.062 0.000 2.500 179 S HA -0.113 4.358 4.470 0.000 0.000 0.239 179 S C 0.881 175.627 174.600 0.243 0.000 0.989 179 S CA 0.567 58.843 58.200 0.126 0.000 0.951 179 S CB -0.702 62.519 63.200 0.036 0.000 0.759 179 S HN 0.689 nan 8.310 nan 0.000 0.523 180 E N 2.364 122.665 120.200 0.168 0.000 2.220 180 E HA 0.213 4.563 4.350 0.000 0.000 0.272 180 E C -0.320 176.304 176.600 0.040 0.000 1.099 180 E CA 0.015 56.474 56.400 0.098 0.000 0.907 180 E CB 0.446 30.178 29.700 0.055 0.000 1.022 180 E HN 0.315 nan 8.360 nan 0.000 0.428 181 R N 2.046 122.511 120.500 -0.059 0.000 2.522 181 R HA 0.138 4.478 4.340 0.000 0.000 0.284 181 R C 0.207 176.402 176.300 -0.174 0.000 1.032 181 R CA 0.167 56.103 56.100 -0.273 0.000 1.049 181 R CB 0.169 30.347 30.300 -0.204 0.000 0.956 181 R HN 0.351 nan 8.270 nan 0.000 0.422 182 L N 2.688 123.780 121.223 -0.218 0.000 2.416 182 L HA 0.376 4.716 4.340 0.000 0.000 0.262 182 L C 0.283 177.076 176.870 -0.128 0.000 1.093 182 L CA -0.774 53.998 54.840 -0.113 0.000 0.801 182 L CB 0.990 43.000 42.059 -0.083 0.000 1.191 182 L HN 0.455 nan 8.230 nan 0.000 0.459 183 Q N 1.899 121.651 119.800 -0.081 0.000 2.309 183 Q HA 0.598 4.939 4.340 0.000 0.000 0.264 183 Q C -0.800 175.039 176.000 -0.268 0.000 1.008 183 Q CA -0.573 55.108 55.803 -0.203 0.000 0.853 183 Q CB 2.709 31.347 28.738 -0.166 0.000 1.314 183 Q HN 0.535 nan 8.270 nan 0.000 0.448 184 M N 0.201 119.533 119.600 -0.447 0.000 2.508 184 M HA 0.746 5.226 4.480 0.000 0.000 0.327 184 M C -1.577 174.347 176.300 -0.625 0.000 1.160 184 M CA -0.477 54.623 55.300 -0.333 0.000 0.980 184 M CB 1.297 33.810 32.600 -0.145 0.000 1.693 184 M HN 0.446 nan 8.290 nan 0.000 0.452 185 F N -0.521 119.423 119.950 -0.009 0.000 2.599 185 F HA 0.463 4.991 4.527 0.000 0.000 0.311 185 F C -0.279 175.518 175.800 -0.005 0.000 1.076 185 F CA -0.828 57.168 58.000 -0.006 0.000 0.937 185 F CB 1.301 40.297 39.000 -0.007 0.000 1.282 185 F HN 0.577 nan 8.300 nan 0.000 0.460 186 D N 0.833 121.340 120.400 0.178 0.000 2.423 186 D HA 0.002 4.642 4.640 0.000 0.000 0.238 186 D C -0.665 175.691 176.300 0.095 0.000 1.142 186 D CA 0.441 54.502 54.000 0.103 0.000 0.884 186 D CB 0.746 41.591 40.800 0.076 0.000 1.199 186 D HN 0.377 nan 8.370 nan 0.000 0.438 187 D N 1.037 121.470 120.400 0.055 0.000 2.317 187 D HA 0.164 4.804 4.640 0.000 0.000 0.234 187 D C -1.734 174.580 176.300 0.022 0.000 1.112 187 D CA -2.126 51.895 54.000 0.035 0.000 0.840 187 D CB 1.711 42.525 40.800 0.023 0.000 1.078 187 D HN -0.069 nan 8.370 nan 0.000 0.486 188 P HA -0.067 nan 4.420 nan 0.000 0.216 188 P C 0.662 177.965 177.300 0.005 0.000 1.150 188 P CA 1.051 64.156 63.100 0.009 0.000 0.837 188 P CB 0.283 31.983 31.700 0.001 0.000 0.786 189 R N -1.439 119.063 120.500 0.003 0.000 2.313 189 R HA 0.156 4.497 4.340 0.000 0.000 0.199 189 R C 0.038 176.338 176.300 0.000 0.000 0.958 189 R CA 0.338 56.439 56.100 0.001 0.000 1.047 189 R CB -0.362 29.937 30.300 -0.001 0.000 0.955 189 R HN 0.146 nan 8.270 nan 0.000 0.481 190 N N 0.365 119.066 118.700 0.001 0.000 2.699 190 N HA 0.054 4.794 4.740 0.000 0.000 0.271 190 N C -0.395 175.112 175.510 -0.004 0.000 1.216 190 N CA -0.308 52.740 53.050 -0.003 0.000 0.844 190 N CB 1.518 40.002 38.487 -0.005 0.000 1.462 190 N HN -0.179 nan 8.380 nan 0.000 0.555 191 K N 0.723 121.119 120.400 -0.006 0.000 2.504 191 K HA 0.136 4.456 4.320 0.000 0.000 0.195 191 K C 1.082 177.665 176.600 -0.027 0.000 1.036 191 K CA 0.500 56.782 56.287 -0.007 0.000 0.984 191 K CB 0.266 32.766 32.500 0.001 0.000 0.788 191 K HN 0.407 nan 8.250 nan 0.000 0.488 192 R N -0.451 120.022 120.500 -0.045 0.000 2.334 192 R HA 0.119 4.459 4.340 0.000 0.000 0.216 192 R C 0.778 177.036 176.300 -0.070 0.000 0.905 192 R CA -0.042 56.005 56.100 -0.087 0.000 1.064 192 R CB 0.784 31.017 30.300 -0.112 0.000 1.046 192 R HN -0.016 nan 8.270 nan 0.000 0.508 193 G N 0.388 109.168 108.800 -0.034 0.000 2.471 193 G HA2 0.482 4.442 3.960 0.000 0.000 0.332 193 G HA3 0.482 4.442 3.960 0.000 0.000 0.332 193 G C -0.610 174.292 174.900 0.003 0.000 1.176 193 G CA -0.371 44.719 45.100 -0.017 0.000 0.949 193 G HN 0.015 nan 8.290 nan 0.000 0.488 194 V N -1.530 118.391 119.914 0.013 0.000 3.001 194 V HA 0.734 4.854 4.120 0.000 0.000 0.314 194 V C -0.856 175.271 176.094 0.055 0.000 1.099 194 V CA -1.309 61.014 62.300 0.038 0.000 0.989 194 V CB 2.067 33.906 31.823 0.027 0.000 1.040 194 V HN 0.531 nan 8.190 nan 0.000 0.434 195 I N 3.156 123.787 120.570 0.102 0.000 2.378 195 I HA 0.515 4.686 4.170 0.000 0.000 0.291 195 I C -0.437 175.784 176.117 0.172 0.000 0.992 195 I CA -0.741 60.630 61.300 0.120 0.000 1.154 195 I CB 1.386 39.456 38.000 0.117 0.000 1.315 195 I HN 0.621 nan 8.210 nan 0.000 0.448 196 I N 6.179 126.815 120.570 0.110 0.000 2.337 196 I HA 0.205 4.375 4.170 0.000 0.000 0.285 196 I C 0.726 176.912 176.117 0.115 0.000 1.041 196 I CA -0.508 60.853 61.300 0.102 0.000 1.199 196 I CB 0.591 38.612 38.000 0.036 0.000 1.370 196 I HN 0.397 nan 8.210 nan 0.000 0.470 197 K N 5.613 126.140 120.400 0.212 0.000 2.395 197 K HA 0.220 4.540 4.320 0.000 0.000 0.283 197 K C 1.008 177.662 176.600 0.090 0.000 1.068 197 K CA 1.062 57.450 56.287 0.168 0.000 1.039 197 K CB 0.030 32.718 32.500 0.313 0.000 0.924 197 K HN 0.954 nan 8.250 nan 0.000 0.468 198 G N 3.297 112.126 108.800 0.049 0.000 2.428 198 G HA2 -0.213 3.747 3.960 0.000 0.000 0.199 198 G HA3 -0.213 3.747 3.960 0.000 0.000 0.199 198 G C -0.460 174.448 174.900 0.014 0.000 1.005 198 G CA -0.313 44.803 45.100 0.027 0.000 0.671 198 G HN 0.545 nan 8.290 nan 0.000 0.485 199 L N 2.738 123.969 121.223 0.013 0.000 2.410 199 L HA 0.559 4.899 4.340 0.000 0.000 0.273 199 L C 0.170 177.035 176.870 -0.009 0.000 1.144 199 L CA -0.257 54.584 54.840 0.000 0.000 0.863 199 L CB 0.667 42.725 42.059 -0.003 0.000 1.140 199 L HN 0.180 nan 8.230 nan 0.000 0.463 200 E N 4.883 125.073 120.200 -0.018 0.000 2.227 200 E HA 0.201 4.551 4.350 0.000 0.000 0.282 200 E C -0.813 175.761 176.600 -0.044 0.000 1.015 200 E CA -0.324 56.061 56.400 -0.025 0.000 0.823 200 E CB 0.949 30.637 29.700 -0.019 0.000 1.081 200 E HN 0.563 nan 8.360 nan 0.000 0.396 201 E N 3.521 123.696 120.200 -0.042 0.000 2.174 201 E HA 0.326 4.676 4.350 0.000 0.000 0.282 201 E C -0.134 176.436 176.600 -0.050 0.000 0.992 201 E CA -0.484 55.883 56.400 -0.054 0.000 0.803 201 E CB 1.277 30.950 29.700 -0.045 0.000 1.090 201 E HN 0.322 nan 8.360 nan 0.000 0.396 202 I N 2.130 122.666 120.570 -0.055 0.000 2.336 202 I HA 0.089 4.259 4.170 0.000 0.000 0.292 202 I C 0.288 176.371 176.117 -0.057 0.000 0.991 202 I CA -0.397 60.877 61.300 -0.042 0.000 1.227 202 I CB 1.542 39.527 38.000 -0.026 0.000 1.366 202 I HN 0.308 nan 8.210 nan 0.000 0.466 203 T N 5.950 120.439 114.554 -0.109 0.000 2.779 203 T HA 0.195 4.545 4.350 0.000 0.000 0.296 203 T C 0.119 174.677 174.700 -0.237 0.000 0.938 203 T CA -0.377 61.582 62.100 -0.236 0.000 1.119 203 T CB 0.462 69.043 68.868 -0.478 0.000 0.891 203 T HN 0.229 nan 8.240 nan 0.000 0.526 204 V N 5.242 125.116 119.914 -0.066 0.000 2.304 204 V HA 0.144 4.264 4.120 0.000 0.000 0.262 204 V C 0.874 177.052 176.094 0.140 0.000 1.061 204 V CA -0.464 61.897 62.300 0.101 0.000 0.872 204 V CB -0.118 31.885 31.823 0.301 0.000 1.077 204 V HN 0.924 nan 8.190 nan 0.000 0.480 205 H N 3.040 122.179 119.070 0.115 0.000 2.389 205 H HA -0.016 4.540 4.556 0.000 0.000 0.299 205 H C 1.000 176.350 175.328 0.036 0.000 1.081 205 H CA 1.706 57.794 56.048 0.067 0.000 1.345 205 H CB 0.177 29.942 29.762 0.005 0.000 1.393 205 H HN 0.849 nan 8.280 nan 0.000 0.520 206 N N -2.117 116.547 118.700 -0.061 0.000 3.106 206 N HA 0.072 4.812 4.740 0.000 0.000 0.253 206 N C 0.191 175.122 175.510 -0.965 0.000 1.506 206 N CA -0.910 51.795 53.050 -0.575 0.000 0.876 206 N CB 1.114 39.462 38.487 -0.233 0.000 1.452 206 N HN -0.246 nan 8.380 nan 0.000 0.542 207 K N -0.673 119.068 120.400 -1.099 0.000 2.152 207 K HA -0.108 4.212 4.320 0.000 0.000 0.206 207 K C -0.248 176.352 176.600 0.000 0.000 1.048 207 K CA 1.524 57.508 56.287 -0.505 0.000 0.933 207 K CB -0.455 31.915 32.500 -0.216 0.000 0.721 207 K HN 0.604 nan 8.250 nan 0.000 0.447 208 D N 0.727 121.113 120.400 -0.025 0.000 2.349 208 D HA -0.023 4.618 4.640 0.000 0.000 0.224 208 D C 1.099 177.439 176.300 0.067 0.000 1.029 208 D CA 0.396 54.458 54.000 0.102 0.000 0.879 208 D CB 0.393 41.228 40.800 0.058 0.000 0.906 208 D HN 0.398 nan 8.370 nan 0.000 0.528 209 E N -0.191 120.016 120.200 0.010 0.000 2.307 209 E HA -0.010 4.340 4.350 0.000 0.000 0.195 209 E C 2.177 178.763 176.600 -0.024 0.000 0.975 209 E CA 0.044 56.452 56.400 0.014 0.000 0.878 209 E CB 0.526 30.253 29.700 0.046 0.000 0.845 209 E HN 0.038 nan 8.360 nan 0.000 0.488 210 V N 1.600 121.491 119.914 -0.038 0.000 2.222 210 V HA -0.348 3.773 4.120 0.000 0.000 0.252 210 V C 2.202 178.090 176.094 -0.343 0.000 1.060 210 V CA 2.344 64.553 62.300 -0.151 0.000 1.027 210 V CB -0.741 30.973 31.823 -0.183 0.000 0.644 210 V HN 0.271 nan 8.190 nan 0.000 0.448 211 Y N 0.387 120.233 120.300 -0.757 0.000 2.128 211 Y HA -0.314 4.237 4.550 0.000 0.000 0.284 211 Y C 2.796 178.490 175.900 -0.343 0.000 1.154 211 Y CA 2.339 59.975 58.100 -0.773 0.000 1.149 211 Y CB -0.484 37.399 38.460 -0.962 0.000 0.976 211 Y HN 0.363 nan 8.280 nan 0.000 0.505 212 Q N -0.075 119.609 119.800 -0.193 0.000 2.124 212 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 212 Q C 2.124 178.023 176.000 -0.168 0.000 0.977 212 Q CA 2.123 57.832 55.803 -0.157 0.000 0.850 212 Q CB -0.315 28.393 28.738 -0.049 0.000 0.901 212 Q HN 0.632 nan 8.270 nan 0.000 0.429 213 I N 0.251 120.739 120.570 -0.137 0.000 2.179 213 I HA -0.307 3.863 4.170 0.000 0.000 0.242 213 I C 2.080 178.128 176.117 -0.113 0.000 1.088 213 I CA 0.997 62.247 61.300 -0.085 0.000 1.357 213 I CB -0.256 37.731 38.000 -0.022 0.000 1.051 213 I HN 0.289 nan 8.210 nan 0.000 0.409 214 L N 0.227 121.328 121.223 -0.203 0.000 2.046 214 L HA -0.206 4.134 4.340 0.000 0.000 0.208 214 L C 2.455 179.160 176.870 -0.275 0.000 1.077 214 L CA 1.419 56.126 54.840 -0.222 0.000 0.747 214 L CB -0.724 41.136 42.059 -0.333 0.000 0.896 214 L HN 0.263 nan 8.230 nan 0.000 0.432 215 E N 0.382 120.336 120.200 -0.409 0.000 2.160 215 E HA -0.250 4.100 4.350 0.000 0.000 0.195 215 E C 2.164 178.663 176.600 -0.169 0.000 0.991 215 E CA 1.235 57.441 56.400 -0.324 0.000 0.810 215 E CB -0.003 29.497 29.700 -0.334 0.000 0.742 215 E HN 0.449 nan 8.360 nan 0.000 0.466 216 K N -0.242 120.080 120.400 -0.130 0.000 2.103 216 K HA -0.057 4.263 4.320 0.000 0.000 0.204 216 K C 2.196 178.761 176.600 -0.058 0.000 1.052 216 K CA 0.933 57.173 56.287 -0.078 0.000 0.945 216 K CB -0.093 32.373 32.500 -0.058 0.000 0.722 216 K HN 0.129 nan 8.250 nan 0.000 0.443 217 G N 1.213 109.984 108.800 -0.049 0.000 2.402 217 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 217 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 217 G C 1.630 176.512 174.900 -0.030 0.000 1.162 217 G CA 0.853 45.944 45.100 -0.016 0.000 0.777 217 G HN 0.324 nan 8.290 nan 0.000 0.539 218 A N 1.186 123.970 122.820 -0.059 0.000 1.948 218 A HA 0.133 4.453 4.320 0.000 0.000 0.220 218 A C 2.767 180.318 177.584 -0.056 0.000 1.177 218 A CA 2.471 54.472 52.037 -0.059 0.000 0.636 218 A CB -0.704 18.242 19.000 -0.090 0.000 0.815 218 A HN 0.812 nan 8.150 nan 0.000 0.449 219 A N -0.512 122.269 122.820 -0.064 0.000 1.929 219 A HA -0.077 4.243 4.320 0.000 0.000 0.216 219 A C 2.085 179.627 177.584 -0.071 0.000 1.176 219 A CA 1.544 53.544 52.037 -0.062 0.000 0.628 219 A CB -0.316 18.649 19.000 -0.058 0.000 0.816 219 A HN 0.544 nan 8.150 nan 0.000 0.444 220 K N -0.687 119.671 120.400 -0.069 0.000 2.217 220 K HA -0.015 4.305 4.320 0.000 0.000 0.202 220 K C 2.125 178.641 176.600 -0.139 0.000 1.051 220 K CA 0.583 56.816 56.287 -0.091 0.000 0.952 220 K CB -0.111 32.352 32.500 -0.062 0.000 0.736 220 K HN 0.238 nan 8.250 nan 0.000 0.453 221 R N 0.501 120.943 120.500 -0.097 0.000 2.096 221 R HA -0.074 4.266 4.340 0.000 0.000 0.235 221 R C 2.144 178.356 176.300 -0.146 0.000 1.127 221 R CA 1.433 57.472 56.100 -0.102 0.000 0.968 221 R CB -0.684 29.614 30.300 -0.004 0.000 0.861 221 R HN 0.220 nan 8.270 nan 0.000 0.440 222 T N 0.078 114.566 114.554 -0.110 0.000 2.777 222 T HA -0.152 4.199 4.350 0.000 0.000 0.266 222 T C 1.905 176.516 174.700 -0.147 0.000 1.040 222 T CA 2.061 64.100 62.100 -0.102 0.000 1.141 222 T CB -0.357 68.470 68.868 -0.068 0.000 0.868 222 T HN 0.437 nan 8.240 nan 0.000 0.444 223 T N 1.190 115.644 114.554 -0.167 0.000 2.867 223 T HA 0.070 4.420 4.350 0.000 0.000 0.268 223 T C 2.176 176.693 174.700 -0.304 0.000 1.057 223 T CA 1.335 63.321 62.100 -0.191 0.000 1.136 223 T CB -0.426 68.354 68.868 -0.147 0.000 0.874 223 T HN 0.310 nan 8.240 nan 0.000 0.466 224 A N 1.168 123.716 122.820 -0.454 0.000 1.930 224 A HA 0.349 4.669 4.320 0.000 0.000 0.217 224 A C 2.811 179.951 177.584 -0.740 0.000 1.175 224 A CA 1.811 53.347 52.037 -0.835 0.000 0.627 224 A CB -1.357 16.796 19.000 -1.412 0.000 0.815 224 A HN 0.763 nan 8.150 nan 0.000 0.443 225 A N -0.900 121.665 122.820 -0.425 0.000 1.933 225 A HA -0.078 4.243 4.320 0.000 0.000 0.218 225 A C 2.287 179.777 177.584 -0.158 0.000 1.175 225 A CA 2.256 54.182 52.037 -0.185 0.000 0.628 225 A CB -1.218 17.737 19.000 -0.074 0.000 0.814 225 A HN 0.427 nan 8.150 nan 0.000 0.444 226 T N 0.511 114.964 114.554 -0.169 0.000 2.708 226 T HA -0.086 4.264 4.350 0.000 0.000 0.266 226 T C 1.768 176.382 174.700 -0.143 0.000 1.037 226 T CA 1.589 63.612 62.100 -0.128 0.000 1.146 226 T CB -0.341 68.458 68.868 -0.114 0.000 0.865 226 T HN 0.390 nan 8.240 nan 0.000 0.435 227 L N -0.781 120.316 121.223 -0.211 0.000 2.179 227 L HA 0.230 4.571 4.340 0.000 0.000 0.208 227 L C 0.848 177.587 176.870 -0.218 0.000 1.096 227 L CA 0.699 55.415 54.840 -0.205 0.000 0.779 227 L CB -0.178 41.728 42.059 -0.254 0.000 0.922 227 L HN 0.229 nan 8.230 nan 0.000 0.443 228 M N -0.302 119.111 119.600 -0.311 0.000 2.321 228 M HA 0.250 4.730 4.480 0.000 0.000 0.315 228 M C -0.650 175.548 176.300 -0.169 0.000 1.052 228 M CA -0.213 54.867 55.300 -0.368 0.000 0.936 228 M CB 2.009 34.065 32.600 -0.908 0.000 1.639 228 M HN 0.009 nan 8.290 nan 0.000 0.433 229 N N 1.864 120.574 118.700 0.018 0.000 2.447 229 N HA 0.271 5.011 4.740 0.000 0.000 0.263 229 N C 0.450 176.074 175.510 0.191 0.000 1.226 229 N CA 0.157 53.274 53.050 0.111 0.000 0.906 229 N CB 0.540 39.112 38.487 0.141 0.000 1.060 229 N HN 0.948 nan 8.380 nan 0.000 0.468 230 A N 1.576 124.466 122.820 0.116 0.000 2.748 230 A HA -0.291 4.029 4.320 0.000 0.000 0.297 230 A C 0.984 178.665 177.584 0.162 0.000 1.508 230 A CA 0.879 52.983 52.037 0.111 0.000 0.799 230 A CB -2.404 16.644 19.000 0.080 0.000 1.011 230 A HN 0.920 nan 8.150 nan 0.000 0.500 231 Y N 1.535 121.840 120.300 0.008 0.000 2.069 231 Y HA -0.334 4.216 4.550 0.000 0.000 0.278 231 Y C 2.671 178.584 175.900 0.020 0.000 1.175 231 Y CA 3.431 61.505 58.100 -0.044 0.000 1.134 231 Y CB -0.363 37.943 38.460 -0.257 0.000 0.965 231 Y HN 0.951 nan 8.280 nan 0.000 0.498 232 S N -1.687 114.056 115.700 0.072 0.000 2.419 232 S HA -0.179 4.291 4.470 0.000 0.000 0.235 232 S C 1.942 176.495 174.600 -0.078 0.000 1.019 232 S CA 1.492 59.693 58.200 0.000 0.000 0.982 232 S CB -0.602 62.630 63.200 0.053 0.000 0.789 232 S HN 0.416 nan 8.310 nan 0.000 0.490 233 S N 1.315 116.975 115.700 -0.066 0.000 2.456 233 S HA 0.234 4.704 4.470 0.000 0.000 0.224 233 S C 1.896 176.404 174.600 -0.154 0.000 1.035 233 S CA 0.043 58.188 58.200 -0.091 0.000 0.940 233 S CB -0.020 63.147 63.200 -0.055 0.000 0.799 233 S HN 0.558 nan 8.310 nan 0.000 0.508 234 R N 1.502 121.913 120.500 -0.148 0.000 2.237 234 R HA 0.198 4.538 4.340 0.000 0.000 0.195 234 R C 0.752 176.831 176.300 -0.367 0.000 0.956 234 R CA 0.185 56.150 56.100 -0.225 0.000 1.029 234 R CB 0.117 30.316 30.300 -0.168 0.000 0.972 234 R HN 0.342 nan 8.270 nan 0.000 0.493 235 S N 0.926 116.413 115.700 -0.356 0.000 2.603 235 S HA 0.156 4.626 4.470 0.000 0.000 0.268 235 S C -0.189 174.140 174.600 -0.452 0.000 1.317 235 S CA -0.587 57.368 58.200 -0.407 0.000 1.012 235 S CB 0.784 63.526 63.200 -0.763 0.000 0.926 235 S HN 0.163 nan 8.310 nan 0.000 0.539 236 H N 1.166 120.217 119.070 -0.031 0.000 2.459 236 H HA 0.486 5.042 4.556 0.001 0.000 0.332 236 H C -0.295 175.068 175.328 0.058 0.000 1.094 236 H CA -0.580 55.484 56.048 0.027 0.000 1.224 236 H CB 1.477 31.280 29.762 0.067 0.000 1.449 236 H HN 0.805 nan 8.280 nan 0.000 0.484 237 S N 1.728 117.529 115.700 0.167 0.000 2.475 237 S HA 0.465 4.935 4.470 0.000 0.000 0.298 237 S C -0.017 174.675 174.600 0.155 0.000 1.119 237 S CA -0.894 57.404 58.200 0.162 0.000 1.085 237 S CB 1.894 65.188 63.200 0.155 0.000 1.028 237 S HN 0.310 nan 8.310 nan 0.000 0.489 238 V N 3.581 123.574 119.914 0.132 0.000 2.289 238 V HA 0.343 4.464 4.120 0.000 0.000 0.272 238 V C -1.010 175.137 176.094 0.088 0.000 1.026 238 V CA -0.544 61.811 62.300 0.091 0.000 0.807 238 V CB 0.018 31.870 31.823 0.048 0.000 1.044 238 V HN 0.898 nan 8.190 nan 0.000 0.443 239 F N 3.690 123.651 119.950 0.017 0.000 2.413 239 F HA 0.462 4.989 4.527 -0.000 0.000 0.359 239 F C 0.829 176.632 175.800 0.005 0.000 1.122 239 F CA 0.315 58.324 58.000 0.016 0.000 1.160 239 F CB 0.833 39.843 39.000 0.016 0.000 1.146 239 F HN 0.397 nan 8.300 nan 0.000 0.514 240 S N 4.861 120.452 115.700 -0.181 0.000 2.508 240 S HA 0.584 5.055 4.470 0.000 0.000 0.284 240 S C -0.858 173.735 174.600 -0.012 0.000 1.192 240 S CA -0.699 57.473 58.200 -0.047 0.000 1.070 240 S CB 1.679 64.826 63.200 -0.089 0.000 1.004 240 S HN 0.559 nan 8.310 nan 0.000 0.493 241 V N 3.952 123.935 119.914 0.114 0.000 2.487 241 V HA 0.695 4.815 4.120 0.000 0.000 0.298 241 V C -0.784 175.349 176.094 0.065 0.000 1.028 241 V CA -0.147 62.222 62.300 0.114 0.000 0.860 241 V CB 1.701 33.643 31.823 0.197 0.000 0.991 241 V HN 0.832 nan 8.190 nan 0.000 0.427 242 T N 8.511 123.101 114.554 0.060 0.000 2.770 242 T HA 0.606 4.956 4.350 0.000 0.000 0.283 242 T C -0.282 174.477 174.700 0.098 0.000 0.988 242 T CA -0.096 62.042 62.100 0.065 0.000 0.957 242 T CB 0.880 69.801 68.868 0.088 0.000 0.930 242 T HN 0.619 nan 8.240 nan 0.000 0.443 243 I N 3.449 124.053 120.570 0.056 0.000 2.330 243 I HA 0.301 4.471 4.170 0.000 0.000 0.289 243 I C 0.277 176.431 176.117 0.062 0.000 1.001 243 I CA -0.812 60.535 61.300 0.079 0.000 1.193 243 I CB 0.866 38.869 38.000 0.006 0.000 1.345 243 I HN 0.501 nan 8.210 nan 0.000 0.461 244 H N 7.543 126.641 119.070 0.047 0.000 2.552 244 H HA 0.521 5.077 4.556 0.000 0.000 0.311 244 H C -0.674 174.694 175.328 0.068 0.000 1.071 244 H CA -0.338 55.730 56.048 0.034 0.000 1.307 244 H CB 1.636 31.410 29.762 0.020 0.000 1.416 244 H HN 0.440 nan 8.280 nan 0.000 0.464 245 M N 2.957 122.612 119.600 0.092 0.000 2.535 245 M HA 0.334 4.814 4.480 0.000 0.000 0.314 245 M C -0.514 175.825 176.300 0.065 0.000 1.153 245 M CA -0.531 54.825 55.300 0.093 0.000 0.924 245 M CB 2.662 35.281 32.600 0.032 0.000 1.710 245 M HN 0.313 nan 8.290 nan 0.000 0.451 246 K N 2.124 122.570 120.400 0.077 0.000 2.637 246 K HA 0.392 4.712 4.320 0.000 0.000 0.248 246 K C -1.544 175.085 176.600 0.049 0.000 0.971 246 K CA -0.313 56.006 56.287 0.052 0.000 0.858 246 K CB 1.650 34.183 32.500 0.055 0.000 1.170 246 K HN 0.653 nan 8.250 nan 0.000 0.443 247 E N 1.238 121.455 120.200 0.029 0.000 2.214 247 E HA 0.327 4.677 4.350 0.000 0.000 0.274 247 E C -0.954 175.658 176.600 0.020 0.000 0.977 247 E CA -0.773 55.642 56.400 0.025 0.000 0.827 247 E CB 1.997 31.704 29.700 0.012 0.000 1.130 247 E HN 0.348 nan 8.360 nan 0.000 0.394 248 T N 1.577 116.143 114.554 0.020 0.000 2.792 248 T HA 0.268 4.619 4.350 0.000 0.000 0.280 248 T C 0.074 174.782 174.700 0.013 0.000 0.990 248 T CA -0.877 61.233 62.100 0.016 0.000 0.960 248 T CB 1.167 70.045 68.868 0.018 0.000 0.939 248 T HN 0.608 nan 8.240 nan 0.000 0.439 249 T N 0.651 115.210 114.554 0.009 0.000 2.726 249 T HA 0.326 4.676 4.350 0.000 0.000 0.294 249 T C 1.544 176.248 174.700 0.008 0.000 1.013 249 T CA -0.724 61.381 62.100 0.007 0.000 0.996 249 T CB 0.351 69.222 68.868 0.005 0.000 1.016 249 T HN 0.515 nan 8.240 nan 0.000 0.529 250 I N -0.033 120.541 120.570 0.007 0.000 2.454 250 I HA -0.117 4.053 4.170 0.000 0.000 0.254 250 I C 1.065 177.186 176.117 0.006 0.000 1.156 250 I CA 1.482 62.786 61.300 0.007 0.000 1.433 250 I CB -0.091 37.912 38.000 0.006 0.000 1.082 250 I HN 0.603 nan 8.210 nan 0.000 0.432 251 D N 0.477 120.880 120.400 0.005 0.000 2.339 251 D HA 0.145 4.785 4.640 0.000 0.000 0.217 251 D C 1.508 177.811 176.300 0.005 0.000 1.050 251 D CA 0.956 54.959 54.000 0.005 0.000 0.856 251 D CB 0.541 41.343 40.800 0.004 0.000 0.922 251 D HN 0.501 nan 8.370 nan 0.000 0.518 252 G N 0.991 109.795 108.800 0.006 0.000 2.176 252 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 252 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 252 G C 0.097 175.001 174.900 0.007 0.000 0.979 252 G CA -0.303 44.801 45.100 0.007 0.000 0.641 252 G HN 0.229 nan 8.290 nan 0.000 0.530 253 E N 1.112 121.315 120.200 0.005 0.000 2.360 253 E HA 0.359 4.709 4.350 0.000 0.000 0.269 253 E C 0.288 176.891 176.600 0.006 0.000 1.022 253 E CA 0.092 56.494 56.400 0.005 0.000 0.887 253 E CB 0.985 30.686 29.700 0.003 0.000 0.990 253 E HN 0.626 nan 8.360 nan 0.000 0.426 254 E N 1.869 122.072 120.200 0.006 0.000 2.216 254 E HA 0.368 4.718 4.350 0.000 0.000 0.279 254 E C -0.533 176.069 176.600 0.004 0.000 0.997 254 E CA -0.446 55.959 56.400 0.008 0.000 0.817 254 E CB 1.092 30.799 29.700 0.011 0.000 1.096 254 E HN 0.237 nan 8.360 nan 0.000 0.393 255 L N 2.572 123.796 121.223 0.003 0.000 2.333 255 L HA 0.528 4.868 4.340 0.000 0.000 0.280 255 L C -0.712 176.154 176.870 -0.007 0.000 1.004 255 L CA -1.103 53.733 54.840 -0.006 0.000 0.820 255 L CB 1.421 43.473 42.059 -0.011 0.000 1.247 255 L HN 0.225 nan 8.230 nan 0.000 0.416 256 V N 3.534 123.438 119.914 -0.017 0.000 2.435 256 V HA 0.530 4.650 4.120 0.000 0.000 0.290 256 V C -0.212 175.850 176.094 -0.054 0.000 1.030 256 V CA -0.562 61.725 62.300 -0.020 0.000 0.881 256 V CB 1.872 33.689 31.823 -0.010 0.000 0.983 256 V HN 0.835 nan 8.190 nan 0.000 0.445 257 K N 5.041 125.400 120.400 -0.069 0.000 2.502 257 K HA 0.778 5.098 4.320 0.000 0.000 0.257 257 K C -1.696 174.812 176.600 -0.154 0.000 0.938 257 K CA -0.854 55.363 56.287 -0.117 0.000 0.819 257 K CB 2.719 35.144 32.500 -0.125 0.000 1.333 257 K HN 0.439 nan 8.250 nan 0.000 0.434 258 I N 1.226 121.674 120.570 -0.202 0.000 2.466 258 I HA 0.400 4.570 4.170 0.000 0.000 0.289 258 I C -0.256 175.756 176.117 -0.175 0.000 1.026 258 I CA -0.893 60.248 61.300 -0.265 0.000 1.078 258 I CB 2.253 40.016 38.000 -0.395 0.000 1.249 258 I HN 0.876 nan 8.210 nan 0.000 0.429 259 G N 4.780 113.504 108.800 -0.127 0.000 2.416 259 G HA2 0.568 4.528 3.960 0.000 0.000 0.324 259 G HA3 0.568 4.528 3.960 0.000 0.000 0.324 259 G C -1.200 173.677 174.900 -0.038 0.000 1.194 259 G CA -0.523 44.535 45.100 -0.069 0.000 0.922 259 G HN 0.547 nan 8.290 nan 0.000 0.467 260 K N 1.798 122.189 120.400 -0.016 0.000 2.345 260 K HA 0.597 4.917 4.320 0.000 0.000 0.255 260 K C -1.551 175.058 176.600 0.016 0.000 0.934 260 K CA -0.840 55.448 56.287 0.002 0.000 0.801 260 K CB 1.846 34.343 32.500 -0.005 0.000 1.137 260 K HN 0.325 nan 8.250 nan 0.000 0.424 261 L N 4.201 125.442 121.223 0.029 0.000 2.343 261 L HA 0.423 4.763 4.340 0.000 0.000 0.278 261 L C -1.458 175.438 176.870 0.042 0.000 0.996 261 L CA -0.130 54.730 54.840 0.035 0.000 0.831 261 L CB 1.301 43.392 42.059 0.052 0.000 1.232 261 L HN 0.624 nan 8.230 nan 0.000 0.413 262 N N 5.516 124.216 118.700 -0.001 0.000 2.422 262 N HA 0.528 5.268 4.740 0.000 0.000 0.266 262 N C -1.270 174.217 175.510 -0.038 0.000 1.007 262 N CA -0.427 52.610 53.050 -0.021 0.000 0.941 262 N CB 1.075 39.507 38.487 -0.092 0.000 1.115 262 N HN 0.487 nan 8.380 nan 0.000 0.492 263 L N 2.985 124.234 121.223 0.043 0.000 2.277 263 L HA 0.445 4.785 4.340 0.000 0.000 0.284 263 L C -0.771 176.118 176.870 0.033 0.000 1.028 263 L CA -0.830 54.029 54.840 0.033 0.000 0.835 263 L CB 1.098 43.203 42.059 0.077 0.000 1.215 263 L HN 0.228 nan 8.230 nan 0.000 0.425 264 V N 1.888 121.772 119.914 -0.049 0.000 2.334 264 V HA 0.268 4.388 4.120 0.000 0.000 0.281 264 V C -0.433 175.731 176.094 0.117 0.000 1.016 264 V CA -0.478 61.818 62.300 -0.006 0.000 0.832 264 V CB 1.686 33.390 31.823 -0.198 0.000 0.999 264 V HN 0.576 nan 8.190 nan 0.000 0.439 265 D N 5.356 125.839 120.400 0.138 0.000 2.412 265 D HA 0.404 5.045 4.640 0.000 0.000 0.224 265 D C -0.233 176.164 176.300 0.161 0.000 1.093 265 D CA -0.166 53.913 54.000 0.131 0.000 0.850 265 D CB 1.075 41.928 40.800 0.089 0.000 1.046 265 D HN 0.366 nan 8.370 nan 0.000 0.507 266 L N 1.947 123.289 121.223 0.198 0.000 2.439 266 L HA 0.444 4.784 4.340 0.000 0.000 0.261 266 L C 1.201 178.082 176.870 0.018 0.000 1.153 266 L CA -0.942 54.054 54.840 0.261 0.000 0.808 266 L CB 0.802 43.035 42.059 0.289 0.000 1.126 266 L HN 0.358 nan 8.230 nan 0.000 0.460 267 A N 1.331 124.054 122.820 -0.161 0.000 2.555 267 A HA 0.313 4.633 4.320 0.000 0.000 0.233 267 A C 0.737 178.185 177.584 -0.228 0.000 1.060 267 A CA 0.219 52.048 52.037 -0.347 0.000 0.759 267 A CB -0.254 18.402 19.000 -0.573 0.000 0.995 267 A HN 0.838 nan 8.150 nan 0.000 0.506 268 G N 0.563 109.232 108.800 -0.218 0.000 2.305 268 G HA2 0.332 4.293 3.960 0.000 0.000 0.243 268 G HA3 0.332 4.293 3.960 0.000 0.000 0.243 268 G C 1.057 175.796 174.900 -0.269 0.000 1.288 268 G CA 0.352 45.314 45.100 -0.230 0.000 0.901 268 G HN 1.497 nan 8.290 nan 0.000 0.516 269 S N 1.062 116.521 115.700 -0.401 0.000 2.522 269 S HA -0.038 4.432 4.470 0.000 0.000 0.227 269 S C 1.020 175.493 174.600 -0.211 0.000 0.986 269 S CA 0.434 58.382 58.200 -0.420 0.000 0.929 269 S CB -0.177 62.533 63.200 -0.818 0.000 0.769 269 S HN 0.796 nan 8.310 nan 0.000 0.529 270 E N 2.228 122.330 120.200 -0.163 0.000 2.442 270 E HA 0.090 4.441 4.350 0.000 0.000 0.262 270 E C -0.688 175.873 176.600 -0.065 0.000 1.004 270 E CA 0.085 56.428 56.400 -0.094 0.000 0.928 270 E CB 0.199 29.852 29.700 -0.078 0.000 0.937 270 E HN 0.491 nan 8.360 nan 0.000 0.446 289 N N 2.207 120.893 118.700 -0.024 0.000 2.936 289 N HA 0.231 4.972 4.740 0.000 0.000 0.243 289 N C 0.797 176.330 175.510 0.037 0.000 1.149 289 N CA -0.246 52.805 53.050 0.002 0.000 0.914 289 N CB 0.772 39.264 38.487 0.009 0.000 1.179 289 N HN 0.231 nan 8.380 nan 0.000 0.502 290 Q N 0.690 120.505 119.800 0.025 0.000 2.135 290 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 290 Q C 1.291 177.305 176.000 0.023 0.000 0.981 290 Q CA 1.799 57.614 55.803 0.021 0.000 0.856 290 Q CB -0.030 28.715 28.738 0.012 0.000 0.902 290 Q HN 0.475 nan 8.270 nan 0.000 0.425 291 S N -0.391 115.327 115.700 0.031 0.000 2.368 291 S HA -0.083 4.387 4.470 0.000 0.000 0.224 291 S C 1.579 176.148 174.600 -0.053 0.000 1.029 291 S CA 0.998 59.165 58.200 -0.054 0.000 0.988 291 S CB -0.344 62.736 63.200 -0.200 0.000 0.838 291 S HN 0.399 nan 8.310 nan 0.000 0.462 292 L N 1.745 123.016 121.223 0.079 0.000 2.056 292 L HA 0.058 4.398 4.340 0.000 0.000 0.207 292 L C 1.964 178.890 176.870 0.093 0.000 1.078 292 L CA 1.490 56.408 54.840 0.129 0.000 0.749 292 L CB -0.601 41.570 42.059 0.187 0.000 0.901 292 L HN 0.281 nan 8.230 nan 0.000 0.433 293 L N -1.327 119.935 121.223 0.066 0.000 2.042 293 L HA -0.249 4.091 4.340 0.000 0.000 0.210 293 L C 2.316 179.207 176.870 0.036 0.000 1.076 293 L CA 1.890 56.761 54.840 0.053 0.000 0.749 293 L CB -0.997 41.081 42.059 0.033 0.000 0.893 293 L HN 0.278 nan 8.230 nan 0.000 0.432 294 T N 0.050 114.614 114.554 0.016 0.000 2.821 294 T HA -0.184 4.166 4.350 0.000 0.000 0.267 294 T C 1.827 176.516 174.700 -0.018 0.000 1.046 294 T CA 1.171 63.266 62.100 -0.010 0.000 1.139 294 T CB -0.267 68.594 68.868 -0.012 0.000 0.871 294 T HN 0.133 nan 8.240 nan 0.000 0.454 295 L N 1.568 122.794 121.223 0.006 0.000 2.043 295 L HA 0.004 4.344 4.340 0.000 0.000 0.212 295 L C 2.498 179.373 176.870 0.009 0.000 1.075 295 L CA 2.045 56.888 54.840 0.006 0.000 0.752 295 L CB -1.065 41.014 42.059 0.033 0.000 0.891 295 L HN 0.292 nan 8.230 nan 0.000 0.432 296 G N -1.161 107.689 108.800 0.084 0.000 2.408 296 G HA2 -0.217 3.744 3.960 0.000 0.000 0.217 296 G HA3 -0.217 3.744 3.960 0.000 0.000 0.217 296 G C 1.747 176.619 174.900 -0.046 0.000 1.150 296 G CA 0.689 45.836 45.100 0.078 0.000 0.776 296 G HN 0.399 nan 8.290 nan 0.000 0.542 297 R N -0.334 120.140 120.500 -0.044 0.000 2.090 297 R HA 0.075 4.415 4.340 0.000 0.000 0.228 297 R C 2.650 178.864 176.300 -0.143 0.000 1.110 297 R CA 0.746 56.798 56.100 -0.079 0.000 0.973 297 R CB -0.428 29.836 30.300 -0.061 0.000 0.869 297 R HN 0.256 nan 8.270 nan 0.000 0.440 298 V N 1.513 121.323 119.914 -0.173 0.000 2.287 298 V HA -0.262 3.859 4.120 0.000 0.000 0.248 298 V C 2.228 178.188 176.094 -0.223 0.000 1.053 298 V CA 1.806 63.945 62.300 -0.268 0.000 1.027 298 V CB -0.356 31.307 31.823 -0.267 0.000 0.646 298 V HN 0.275 nan 8.190 nan 0.000 0.447 299 I N -0.390 120.066 120.570 -0.190 0.000 2.226 299 I HA -0.237 3.934 4.170 0.000 0.000 0.245 299 I C 2.559 178.558 176.117 -0.197 0.000 1.100 299 I CA 1.788 62.961 61.300 -0.213 0.000 1.374 299 I CB -0.593 37.218 38.000 -0.315 0.000 1.057 299 I HN 0.312 nan 8.210 nan 0.000 0.413 300 T N 0.703 115.150 114.554 -0.179 0.000 2.684 300 T HA -0.196 4.154 4.350 0.000 0.000 0.267 300 T C 2.011 176.639 174.700 -0.120 0.000 1.036 300 T CA 1.644 63.661 62.100 -0.138 0.000 1.148 300 T CB -0.293 68.512 68.868 -0.105 0.000 0.863 300 T HN 0.492 nan 8.240 nan 0.000 0.436 301 A N 0.633 123.371 122.820 -0.137 0.000 1.972 301 A HA 0.055 4.375 4.320 0.000 0.000 0.219 301 A C 2.258 179.771 177.584 -0.119 0.000 1.169 301 A CA 1.108 53.067 52.037 -0.131 0.000 0.635 301 A CB -0.666 18.227 19.000 -0.180 0.000 0.810 301 A HN 0.485 nan 8.150 nan 0.000 0.446 302 L N -0.271 120.874 121.223 -0.130 0.000 2.095 302 L HA -0.102 4.239 4.340 0.000 0.000 0.204 302 L C 2.624 179.448 176.870 -0.077 0.000 1.080 302 L CA 1.278 56.062 54.840 -0.093 0.000 0.759 302 L CB -0.418 41.590 42.059 -0.085 0.000 0.914 302 L HN 0.419 nan 8.230 nan 0.000 0.439 303 V N -3.110 116.747 119.914 -0.094 0.000 2.809 303 V HA -0.121 3.999 4.120 0.000 0.000 0.256 303 V C 1.554 177.609 176.094 -0.065 0.000 1.080 303 V CA 1.370 63.619 62.300 -0.084 0.000 1.102 303 V CB -0.498 31.262 31.823 -0.106 0.000 0.705 303 V HN 0.462 nan 8.190 nan 0.000 0.475 304 E N 0.934 121.096 120.200 -0.063 0.000 2.481 304 E HA 0.155 4.505 4.350 0.000 0.000 0.198 304 E C -0.087 176.490 176.600 -0.038 0.000 1.027 304 E CA -0.142 56.229 56.400 -0.047 0.000 0.900 304 E CB 0.090 29.762 29.700 -0.046 0.000 0.993 304 E HN 0.667 nan 8.360 nan 0.000 0.482 305 R N 0.699 121.175 120.500 -0.041 0.000 3.034 305 R HA -0.147 4.193 4.340 0.000 0.000 0.237 305 R C -0.886 175.401 176.300 -0.023 0.000 0.861 305 R CA 0.651 56.733 56.100 -0.030 0.000 0.588 305 R CB -3.348 26.941 30.300 -0.020 0.000 1.035 305 R HN -0.089 nan 8.270 nan 0.000 0.488 306 T N 2.266 116.801 114.554 -0.031 0.000 2.916 306 T HA 0.204 4.554 4.350 0.000 0.000 0.303 306 T C -0.877 173.820 174.700 -0.004 0.000 1.025 306 T CA -0.895 61.195 62.100 -0.017 0.000 1.142 306 T CB 1.218 70.070 68.868 -0.028 0.000 0.947 306 T HN 0.160 nan 8.240 nan 0.000 0.544 307 P HA -0.105 nan 4.420 nan 0.000 0.215 307 P C 0.392 177.743 177.300 0.086 0.000 1.153 307 P CA 1.050 64.177 63.100 0.046 0.000 0.853 307 P CB 0.078 31.806 31.700 0.048 0.000 0.788 308 H N -0.178 118.877 119.070 -0.026 0.000 2.562 308 H HA 0.328 4.884 4.556 0.000 0.000 0.314 308 H C -1.026 174.254 175.328 -0.081 0.000 1.079 308 H CA -0.664 55.364 56.048 -0.033 0.000 1.349 308 H CB 0.825 30.572 29.762 -0.024 0.000 1.432 308 H HN -0.261 nan 8.280 nan 0.000 0.479 309 V N 8.157 127.735 119.914 -0.560 0.000 2.376 309 V HA 0.183 4.303 4.120 0.000 0.000 0.287 309 V C -1.956 173.635 176.094 -0.839 0.000 1.015 309 V CA -1.522 60.396 62.300 -0.638 0.000 0.834 309 V CB 1.485 32.911 31.823 -0.661 0.000 1.001 309 V HN 0.775 nan 8.190 nan 0.000 0.428 310 P HA 0.097 nan 4.420 nan 0.000 0.228 310 P C 0.427 177.592 177.300 -0.226 0.000 1.748 310 P CA -0.108 62.757 63.100 -0.392 0.000 0.909 310 P CB -0.123 31.455 31.700 -0.203 0.000 1.882 311 Y N 1.189 121.413 120.300 -0.126 0.000 2.151 311 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 311 Y C 2.472 178.353 175.900 -0.031 0.000 1.166 311 Y CA 1.555 59.619 58.100 -0.060 0.000 1.163 311 Y CB -0.947 37.487 38.460 -0.044 0.000 0.974 311 Y HN 0.104 nan 8.280 nan 0.000 0.511 312 R N 0.434 121.021 120.500 0.144 0.000 2.285 312 R HA -0.106 4.234 4.340 0.000 0.000 0.213 312 R C 1.363 177.698 176.300 0.057 0.000 1.068 312 R CA 0.863 57.020 56.100 0.095 0.000 1.004 312 R CB -0.327 30.032 30.300 0.099 0.000 0.873 312 R HN 0.544 nan 8.270 nan 0.000 0.467 313 E N 0.813 121.037 120.200 0.040 0.000 2.511 313 E HA -0.038 4.312 4.350 0.000 0.000 0.196 313 E C 0.228 176.837 176.600 0.015 0.000 1.066 313 E CA 0.326 56.740 56.400 0.023 0.000 0.871 313 E CB 0.291 29.997 29.700 0.011 0.000 0.863 313 E HN 0.190 nan 8.360 nan 0.000 0.520 314 S N -1.343 114.369 115.700 0.020 0.000 2.588 314 S HA 0.262 4.732 4.470 0.000 0.000 0.269 314 S C 0.368 174.974 174.600 0.010 0.000 1.157 314 S CA -0.983 57.223 58.200 0.009 0.000 0.824 314 S CB 1.651 64.850 63.200 -0.002 0.000 1.126 314 S HN -0.252 nan 8.310 nan 0.000 0.464 315 K N 0.450 120.850 120.400 -0.001 0.000 2.026 315 K HA 0.006 4.326 4.320 0.000 0.000 0.208 315 K C 1.892 178.493 176.600 0.002 0.000 1.048 315 K CA 1.424 57.709 56.287 -0.003 0.000 0.929 315 K CB -1.094 31.406 32.500 -0.001 0.000 0.713 315 K HN 0.584 nan 8.250 nan 0.000 0.439 316 L N 1.581 122.791 121.223 -0.022 0.000 2.046 316 L HA -0.162 4.178 4.340 0.000 0.000 0.208 316 L C 2.171 179.065 176.870 0.041 0.000 1.077 316 L CA 2.247 57.070 54.840 -0.028 0.000 0.747 316 L CB -0.842 41.112 42.059 -0.174 0.000 0.896 316 L HN 0.391 nan 8.230 nan 0.000 0.432 317 T N -4.106 110.481 114.554 0.056 0.000 3.014 317 T HA -0.032 4.318 4.350 0.000 0.000 0.263 317 T C 2.002 176.785 174.700 0.138 0.000 1.078 317 T CA 0.498 62.679 62.100 0.135 0.000 1.135 317 T CB -0.331 68.625 68.868 0.147 0.000 0.895 317 T HN 0.309 nan 8.240 nan 0.000 0.480 318 R N 0.624 121.172 120.500 0.080 0.000 2.075 318 R HA 0.206 4.546 4.340 0.000 0.000 0.232 318 R C 2.368 178.673 176.300 0.008 0.000 1.126 318 R CA 1.326 57.449 56.100 0.038 0.000 0.963 318 R CB -0.512 29.804 30.300 0.026 0.000 0.858 318 R HN 0.398 nan 8.270 nan 0.000 0.435 319 I N 0.586 121.168 120.570 0.020 0.000 2.315 319 I HA -0.217 3.953 4.170 0.000 0.000 0.248 319 I C 1.496 177.623 176.117 0.016 0.000 1.117 319 I CA 1.226 62.534 61.300 0.014 0.000 1.404 319 I CB 0.091 38.103 38.000 0.020 0.000 1.071 319 I HN 0.116 nan 8.210 nan 0.000 0.419 320 L N 0.070 121.323 121.223 0.049 0.000 2.818 320 L HA 0.142 4.482 4.340 0.000 0.000 0.243 320 L C 1.912 178.820 176.870 0.065 0.000 1.185 320 L CA -0.046 54.840 54.840 0.076 0.000 0.988 320 L CB -0.079 42.084 42.059 0.174 0.000 1.292 320 L HN 0.238 nan 8.230 nan 0.000 0.519 321 Q N 1.080 120.854 119.800 -0.044 0.000 2.082 321 Q HA -0.317 4.023 4.340 0.000 0.000 0.211 321 Q C 1.567 177.425 176.000 -0.236 0.000 1.002 321 Q CA 2.595 58.226 55.803 -0.286 0.000 0.868 321 Q CB 0.098 28.565 28.738 -0.453 0.000 0.931 321 Q HN 0.433 nan 8.270 nan 0.000 0.414 322 D N -1.038 119.284 120.400 -0.130 0.000 2.263 322 D HA -0.067 4.574 4.640 0.000 0.000 0.208 322 D C 1.406 177.711 176.300 0.008 0.000 0.971 322 D CA 1.133 55.092 54.000 -0.069 0.000 0.867 322 D CB 0.016 40.789 40.800 -0.044 0.000 0.929 322 D HN 0.190 nan 8.370 nan 0.000 0.492 323 S N -0.883 114.851 115.700 0.056 0.000 2.561 323 S HA 0.094 4.564 4.470 0.000 0.000 0.225 323 S C 0.669 175.386 174.600 0.196 0.000 0.977 323 S CA 0.167 58.444 58.200 0.129 0.000 0.926 323 S CB 0.239 63.533 63.200 0.156 0.000 0.769 323 S HN 0.229 nan 8.310 nan 0.000 0.533 324 L N 1.285 122.614 121.223 0.177 0.000 2.408 324 L HA 0.509 4.849 4.340 0.000 0.000 0.257 324 L C 0.956 177.949 176.870 0.206 0.000 1.053 324 L CA -0.491 54.475 54.840 0.209 0.000 0.922 324 L CB 0.733 42.971 42.059 0.298 0.000 1.261 324 L HN 0.240 nan 8.230 nan 0.000 0.458 325 G N 1.077 109.949 108.800 0.120 0.000 2.148 325 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 325 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 325 G C 0.433 175.380 174.900 0.077 0.000 0.981 325 G CA 0.114 45.272 45.100 0.097 0.000 0.670 325 G HN 0.775 nan 8.290 nan 0.000 0.528 326 G N -1.072 107.759 108.800 0.052 0.000 2.849 326 G HA2 0.573 4.533 3.960 0.000 0.000 0.174 326 G HA3 0.573 4.533 3.960 0.000 0.000 0.174 326 G C 0.774 175.684 174.900 0.018 0.000 1.370 326 G CA -0.116 44.993 45.100 0.015 0.000 1.040 326 G HN 0.288 nan 8.290 nan 0.000 0.582 327 R N -0.659 119.849 120.500 0.013 0.000 2.334 327 R HA 0.180 4.520 4.340 0.000 0.000 0.216 327 R C 0.198 176.517 176.300 0.032 0.000 0.905 327 R CA 0.081 56.196 56.100 0.024 0.000 1.064 327 R CB 0.265 30.586 30.300 0.034 0.000 1.046 327 R HN 0.299 nan 8.270 nan 0.000 0.508 328 T N 1.211 115.783 114.554 0.030 0.000 2.909 328 T HA 0.160 4.510 4.350 0.000 0.000 0.289 328 T C -0.011 174.703 174.700 0.023 0.000 1.005 328 T CA -0.425 61.695 62.100 0.034 0.000 1.084 328 T CB 1.389 70.275 68.868 0.031 0.000 0.975 328 T HN 0.140 nan 8.240 nan 0.000 0.509 329 R N 1.834 122.340 120.500 0.011 0.000 2.216 329 R HA 0.381 4.721 4.340 0.000 0.000 0.332 329 R C -0.824 175.493 176.300 0.027 0.000 1.056 329 R CA -0.161 55.936 56.100 -0.005 0.000 0.901 329 R CB 0.189 30.461 30.300 -0.047 0.000 1.039 329 R HN 0.542 nan 8.270 nan 0.000 0.456 330 T N 3.012 117.599 114.554 0.055 0.000 2.829 330 T HA 0.419 4.769 4.350 0.000 0.000 0.280 330 T C -0.875 173.893 174.700 0.115 0.000 0.999 330 T CA -0.606 61.561 62.100 0.111 0.000 0.983 330 T CB 1.722 70.707 68.868 0.195 0.000 0.968 330 T HN 0.584 nan 8.240 nan 0.000 0.446 331 S N 2.185 117.967 115.700 0.137 0.000 2.536 331 S HA 0.682 5.152 4.470 0.000 0.000 0.298 331 S C -0.591 174.144 174.600 0.224 0.000 1.083 331 S CA -0.748 57.536 58.200 0.141 0.000 0.995 331 S CB 1.075 64.334 63.200 0.099 0.000 1.058 331 S HN 0.552 nan 8.310 nan 0.000 0.488 332 I N 2.434 123.120 120.570 0.193 0.000 2.406 332 I HA 0.432 4.602 4.170 0.000 0.000 0.290 332 I C -0.874 175.333 176.117 0.149 0.000 0.999 332 I CA -0.527 60.900 61.300 0.212 0.000 1.124 332 I CB 1.364 39.449 38.000 0.141 0.000 1.289 332 I HN 0.456 nan 8.210 nan 0.000 0.441 333 I N 5.948 126.613 120.570 0.158 0.000 2.307 333 I HA 0.432 4.603 4.170 0.000 0.000 0.289 333 I C 0.360 176.542 176.117 0.108 0.000 1.021 333 I CA -0.371 60.996 61.300 0.112 0.000 1.224 333 I CB 1.291 39.347 38.000 0.094 0.000 1.376 333 I HN 0.582 nan 8.210 nan 0.000 0.470 334 A N 5.050 127.894 122.820 0.040 0.000 2.260 334 A HA 0.622 4.942 4.320 0.000 0.000 0.308 334 A C 0.306 177.892 177.584 0.004 0.000 1.254 334 A CA -0.446 51.620 52.037 0.047 0.000 0.874 334 A CB 0.375 19.351 19.000 -0.041 0.000 1.153 334 A HN 0.720 nan 8.150 nan 0.000 0.527 335 T N 0.812 115.384 114.554 0.030 0.000 2.867 335 T HA 0.711 5.061 4.350 0.000 0.000 0.282 335 T C 0.019 174.703 174.700 -0.026 0.000 1.000 335 T CA -0.398 61.702 62.100 -0.001 0.000 1.042 335 T CB 0.644 69.516 68.868 0.006 0.000 0.973 335 T HN 0.994 nan 8.240 nan 0.000 0.465 336 I N -1.408 119.137 120.570 -0.043 0.000 3.264 336 I HA 0.848 5.018 4.170 0.000 0.000 0.315 336 I C -0.654 175.421 176.117 -0.071 0.000 1.154 336 I CA -1.209 60.059 61.300 -0.052 0.000 0.962 336 I CB 2.166 40.135 38.000 -0.051 0.000 1.265 336 I HN 0.669 nan 8.210 nan 0.000 0.463 337 S N 1.218 116.874 115.700 -0.072 0.000 2.532 337 S HA 0.650 5.120 4.470 0.000 0.000 0.301 337 S C -2.077 172.448 174.600 -0.125 0.000 1.083 337 S CA -1.652 56.489 58.200 -0.099 0.000 1.025 337 S CB 1.713 64.876 63.200 -0.061 0.000 1.056 337 S HN 0.671 nan 8.310 nan 0.000 0.494 338 P HA 0.230 nan 4.420 nan 0.000 0.251 338 P C 0.024 177.245 177.300 -0.132 0.000 1.223 338 P CA 0.099 63.016 63.100 -0.305 0.000 0.796 338 P CB -0.026 31.221 31.700 -0.755 0.000 1.068 339 A N 0.825 123.642 122.820 -0.005 0.000 2.363 339 A HA 0.367 4.687 4.320 0.000 0.000 0.270 339 A C 1.565 179.169 177.584 0.034 0.000 1.121 339 A CA 0.015 52.128 52.037 0.127 0.000 0.800 339 A CB 0.369 19.460 19.000 0.152 0.000 1.052 339 A HN 0.158 nan 8.150 nan 0.000 0.493 340 S N 2.621 118.320 115.700 -0.002 0.000 2.447 340 S HA -0.127 4.344 4.470 0.000 0.000 0.233 340 S C 1.715 176.350 174.600 0.058 0.000 1.006 340 S CA 0.922 59.155 58.200 0.055 0.000 0.957 340 S CB -0.548 62.738 63.200 0.144 0.000 0.773 340 S HN 0.675 nan 8.310 nan 0.000 0.507 341 L N 1.755 123.005 121.223 0.044 0.000 2.081 341 L HA -0.143 4.197 4.340 0.000 0.000 0.212 341 L C 1.061 177.948 176.870 0.028 0.000 1.080 341 L CA 1.634 56.497 54.840 0.037 0.000 0.754 341 L CB -0.544 41.533 42.059 0.029 0.000 0.893 341 L HN 0.393 nan 8.230 nan 0.000 0.433 342 N N -0.161 118.552 118.700 0.023 0.000 2.314 342 N HA -0.037 4.703 4.740 0.000 0.000 0.200 342 N C 1.462 176.983 175.510 0.018 0.000 1.135 342 N CA 0.029 53.086 53.050 0.012 0.000 0.835 342 N CB 0.398 38.884 38.487 -0.001 0.000 0.989 342 N HN 0.230 nan 8.380 nan 0.000 0.478 343 L N 1.704 122.946 121.223 0.031 0.000 1.971 343 L HA -0.201 4.139 4.340 0.000 0.000 0.215 343 L C 2.210 179.104 176.870 0.039 0.000 1.072 343 L CA 1.980 56.845 54.840 0.041 0.000 0.758 343 L CB -0.559 41.531 42.059 0.051 0.000 0.889 343 L HN 0.189 nan 8.230 nan 0.000 0.433 344 E N -1.103 119.117 120.200 0.035 0.000 2.077 344 E HA -0.241 4.109 4.350 0.000 0.000 0.193 344 E C 1.971 178.589 176.600 0.030 0.000 0.989 344 E CA 1.304 57.726 56.400 0.035 0.000 0.800 344 E CB -0.048 29.669 29.700 0.030 0.000 0.746 344 E HN 0.555 nan 8.360 nan 0.000 0.452 345 E N -0.007 120.203 120.200 0.017 0.000 2.106 345 E HA -0.113 4.238 4.350 0.000 0.000 0.192 345 E C 2.165 178.769 176.600 0.008 0.000 0.984 345 E CA 1.251 57.654 56.400 0.005 0.000 0.806 345 E CB -0.434 29.256 29.700 -0.016 0.000 0.750 345 E HN 0.277 nan 8.360 nan 0.000 0.458 346 T N 2.001 116.561 114.554 0.009 0.000 2.652 346 T HA -0.109 4.241 4.350 0.000 0.000 0.267 346 T C 2.141 176.848 174.700 0.011 0.000 1.039 346 T CA 0.924 63.028 62.100 0.006 0.000 1.153 346 T CB -0.295 68.579 68.868 0.009 0.000 0.863 346 T HN 0.089 nan 8.240 nan 0.000 0.428 347 L N 0.737 121.983 121.223 0.038 0.000 2.042 347 L HA -0.135 4.205 4.340 0.000 0.000 0.210 347 L C 2.895 179.787 176.870 0.037 0.000 1.076 347 L CA 1.165 56.036 54.840 0.053 0.000 0.749 347 L CB -0.645 41.472 42.059 0.097 0.000 0.893 347 L HN 0.284 nan 8.230 nan 0.000 0.432 348 S N -0.828 114.904 115.700 0.053 0.000 2.359 348 S HA -0.223 4.247 4.470 0.000 0.000 0.224 348 S C 1.998 176.663 174.600 0.109 0.000 1.035 348 S CA 2.170 60.417 58.200 0.078 0.000 1.018 348 S CB -0.213 63.028 63.200 0.067 0.000 0.876 348 S HN 0.441 nan 8.310 nan 0.000 0.448 349 T N 2.644 117.253 114.554 0.092 0.000 2.708 349 T HA -0.001 4.349 4.350 0.000 0.000 0.266 349 T C 1.754 176.497 174.700 0.072 0.000 1.037 349 T CA 1.534 63.725 62.100 0.152 0.000 1.146 349 T CB -0.410 68.519 68.868 0.102 0.000 0.865 349 T HN 0.317 nan 8.240 nan 0.000 0.435 350 L N 0.778 121.966 121.223 -0.058 0.000 2.046 350 L HA -0.082 4.258 4.340 0.000 0.000 0.208 350 L C 2.896 179.678 176.870 -0.146 0.000 1.077 350 L CA 1.132 55.850 54.840 -0.203 0.000 0.747 350 L CB -0.511 41.186 42.059 -0.603 0.000 0.896 350 L HN 0.192 nan 8.230 nan 0.000 0.432 351 E N -0.530 119.604 120.200 -0.110 0.000 2.110 351 E HA -0.260 4.090 4.350 0.000 0.000 0.193 351 E C 1.996 178.669 176.600 0.122 0.000 0.988 351 E CA 1.407 57.835 56.400 0.048 0.000 0.804 351 E CB -0.370 29.385 29.700 0.093 0.000 0.745 351 E HN 0.508 nan 8.360 nan 0.000 0.458 352 Y N 1.436 121.716 120.300 -0.032 0.000 2.163 352 Y HA -0.173 4.377 4.550 0.001 0.000 0.288 352 Y C 2.385 178.201 175.900 -0.140 0.000 1.136 352 Y CA 1.720 59.747 58.100 -0.121 0.000 1.147 352 Y CB -0.322 37.993 38.460 -0.242 0.000 0.987 352 Y HN 0.012 nan 8.280 nan 0.000 0.509 353 A N -0.907 121.999 122.820 0.143 0.000 1.933 353 A HA -0.250 4.070 4.320 0.000 0.000 0.218 353 A C 2.002 179.740 177.584 0.256 0.000 1.175 353 A CA 1.950 54.069 52.037 0.136 0.000 0.628 353 A CB -1.281 17.775 19.000 0.094 0.000 0.814 353 A HN 0.734 nan 8.150 nan 0.000 0.444 354 H N -0.368 118.842 119.070 0.234 0.000 2.353 354 H HA -0.030 4.526 4.556 0.000 0.000 0.300 354 H C 2.271 177.589 175.328 -0.018 0.000 1.090 354 H CA 1.956 58.056 56.048 0.088 0.000 1.327 354 H CB -0.026 29.741 29.762 0.010 0.000 1.383 354 H HN 0.418 nan 8.280 nan 0.000 0.508 355 R N -0.260 120.245 120.500 0.008 0.000 2.096 355 R HA -0.050 4.291 4.340 0.000 0.000 0.235 355 R C 2.466 178.660 176.300 -0.177 0.000 1.127 355 R CA 0.864 56.903 56.100 -0.102 0.000 0.968 355 R CB -0.218 29.999 30.300 -0.138 0.000 0.861 355 R HN 0.373 nan 8.270 nan 0.000 0.440 356 A N 1.609 124.307 122.820 -0.204 0.000 2.019 356 A HA -0.172 4.149 4.320 0.000 0.000 0.219 356 A C 1.787 179.296 177.584 -0.124 0.000 1.164 356 A CA 1.197 53.111 52.037 -0.206 0.000 0.644 356 A CB -0.240 18.620 19.000 -0.234 0.000 0.805 356 A HN 0.219 nan 8.150 nan 0.000 0.449 357 K N 0.110 120.442 120.400 -0.113 0.000 2.173 357 K HA -0.170 4.151 4.320 0.000 0.000 0.207 357 K C 1.118 177.650 176.600 -0.113 0.000 1.046 357 K CA 1.526 57.745 56.287 -0.113 0.000 0.929 357 K CB -0.309 32.061 32.500 -0.216 0.000 0.720 357 K HN 0.557 nan 8.250 nan 0.000 0.453 358 N N 0.731 119.353 118.700 -0.130 0.000 2.515 358 N HA 0.024 4.764 4.740 0.000 0.000 0.191 358 N C -0.222 175.242 175.510 -0.077 0.000 1.182 358 N CA 0.146 53.135 53.050 -0.102 0.000 0.879 358 N CB 0.143 38.569 38.487 -0.103 0.000 0.984 358 N HN 0.140 nan 8.380 nan 0.000 0.453 359 I N 1.850 122.377 120.570 -0.072 0.000 2.395 359 I HA 0.172 4.342 4.170 0.000 0.000 0.289 359 I C -0.179 175.920 176.117 -0.029 0.000 1.023 359 I CA -0.403 60.866 61.300 -0.051 0.000 1.350 359 I CB 1.173 39.143 38.000 -0.051 0.000 1.409 359 I HN -0.206 nan 8.210 nan 0.000 0.507 360 L N 6.934 128.146 121.223 -0.018 0.000 2.287 360 L HA 0.474 4.814 4.340 0.000 0.000 0.287 360 L C -0.019 176.853 176.870 0.004 0.000 1.022 360 L CA -0.379 54.455 54.840 -0.010 0.000 0.814 360 L CB 0.526 42.577 42.059 -0.013 0.000 1.217 360 L HN 0.613 nan 8.230 nan 0.000 0.420 361 N N 2.308 121.011 118.700 0.004 0.000 2.485 361 N HA 0.532 5.272 4.740 0.000 0.000 0.280 361 N C -0.792 174.716 175.510 -0.004 0.000 1.205 361 N CA -0.823 52.233 53.050 0.010 0.000 0.959 361 N CB 2.267 40.764 38.487 0.017 0.000 1.206 361 N HN 0.509 nan 8.380 nan 0.000 0.545 362 K N 0.000 120.398 120.400 -0.003 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 362 K CB 0.000 32.501 32.500 0.002 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543