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 3k3b_1_A 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 LAGSEXXXXX XXXXXXXXXA GNINQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNKPE 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 4.117 3.960 0.262 0.000 0.244 16 G C 0.000 174.895 174.900 -0.008 0.000 0.946 16 G CA 0.000 45.100 45.100 0.000 0.000 0.502 17 K N -0.292 120.103 120.400 -0.008 0.000 2.574 17 K HA 0.027 4.504 4.320 0.262 0.000 0.193 17 K C 1.725 178.324 176.600 -0.001 0.000 1.035 17 K CA 1.630 57.916 56.287 -0.002 0.000 0.982 17 K CB -0.586 31.911 32.500 -0.005 0.000 0.795 17 K HN 0.406 nan 8.250 nan 0.000 0.491 18 N N 0.466 119.162 118.700 -0.006 0.000 2.092 18 N HA 0.005 4.902 4.740 0.262 0.000 0.189 18 N C 0.480 176.000 175.510 0.017 0.000 1.040 18 N CA 0.711 53.757 53.050 -0.006 0.000 0.845 18 N CB 0.072 38.550 38.487 -0.015 0.000 1.017 18 N HN 0.435 nan 8.380 nan 0.000 0.426 19 I N 2.296 122.880 120.570 0.023 0.000 2.379 19 I HA 0.130 4.457 4.170 0.262 0.000 0.290 19 I C 0.029 176.175 176.117 0.047 0.000 1.063 19 I CA 0.048 61.373 61.300 0.041 0.000 1.351 19 I CB 0.114 38.130 38.000 0.027 0.000 1.410 19 I HN 0.077 nan 8.210 nan 0.000 0.505 20 Q N 5.693 125.534 119.800 0.068 0.000 2.322 20 Q HA 0.508 5.006 4.340 0.262 0.000 0.265 20 Q C -0.803 175.259 176.000 0.104 0.000 0.985 20 Q CA -0.658 55.193 55.803 0.080 0.000 0.849 20 Q CB 3.178 31.962 28.738 0.075 0.000 1.274 20 Q HN 0.407 nan 8.270 nan 0.000 0.449 21 V N 3.359 123.348 119.914 0.125 0.000 2.378 21 V HA 0.482 4.759 4.120 0.262 0.000 0.288 21 V C 0.126 176.294 176.094 0.123 0.000 1.016 21 V CA -0.763 61.617 62.300 0.133 0.000 0.840 21 V CB 1.476 33.416 31.823 0.196 0.000 0.994 21 V HN 0.580 nan 8.190 nan 0.000 0.431 22 V N 3.493 123.432 119.914 0.042 0.000 2.960 22 V HA 0.880 5.157 4.120 0.262 0.000 0.315 22 V C -0.677 175.339 176.094 -0.130 0.000 1.087 22 V CA -0.759 61.545 62.300 0.006 0.000 0.982 22 V CB 2.313 34.253 31.823 0.196 0.000 1.039 22 V HN 0.432 nan 8.190 nan 0.000 0.437 23 V N 3.155 122.966 119.914 -0.172 0.000 2.540 23 V HA 0.624 4.901 4.120 0.262 0.000 0.302 23 V C -0.115 176.043 176.094 0.107 0.000 1.035 23 V CA -0.601 61.593 62.300 -0.177 0.000 0.873 23 V CB 1.708 33.280 31.823 -0.419 0.000 0.992 23 V HN 1.019 nan 8.190 nan 0.000 0.428 24 R N 3.262 123.844 120.500 0.137 0.000 2.337 24 R HA 0.515 5.012 4.340 0.262 0.000 0.319 24 R C -0.851 175.506 176.300 0.096 0.000 0.954 24 R CA -0.316 55.903 56.100 0.198 0.000 0.840 24 R CB 1.174 31.576 30.300 0.170 0.000 1.164 24 R HN 0.801 nan 8.270 nan 0.000 0.472 25 C N 5.405 124.761 119.300 0.094 0.000 2.452 25 C HA 0.487 5.105 4.460 0.262 0.000 0.379 25 C C 0.457 175.472 174.990 0.041 0.000 1.275 25 C CA -0.599 58.447 59.018 0.048 0.000 2.056 25 C CB -0.003 27.767 27.740 0.050 0.000 2.506 25 C HN 0.967 nan 8.230 nan 0.000 0.560 26 R N 5.419 125.915 120.500 -0.007 0.000 2.596 26 R HA 0.766 5.263 4.340 0.262 0.000 0.267 26 R C -2.834 173.449 176.300 -0.028 0.000 1.026 26 R CA -1.291 54.786 56.100 -0.039 0.000 1.087 26 R CB -0.177 30.066 30.300 -0.095 0.000 1.132 26 R HN 0.389 nan 8.270 nan 0.000 0.531 27 P HA 0.015 nan 4.420 nan 0.000 0.273 27 P C -0.736 176.597 177.300 0.056 0.000 1.250 27 P CA -0.301 62.831 63.100 0.053 0.000 0.793 27 P CB 0.250 31.969 31.700 0.031 0.000 1.011 28 F N 0.985 120.912 119.950 -0.037 0.000 2.595 28 F HA 0.011 4.697 4.527 0.264 0.000 0.359 28 F C 1.530 177.298 175.800 -0.052 0.000 1.147 28 F CA 0.995 58.971 58.000 -0.039 0.000 1.341 28 F CB -0.155 38.825 39.000 -0.033 0.000 1.104 28 F HN 0.348 nan 8.300 nan 0.000 0.603 29 N N 2.057 120.798 118.700 0.069 0.000 2.502 29 N HA 0.252 5.149 4.740 0.262 0.000 0.280 29 N C 0.375 175.930 175.510 0.074 0.000 1.223 29 N CA -0.754 52.317 53.050 0.034 0.000 0.966 29 N CB 0.313 38.782 38.487 -0.030 0.000 1.203 29 N HN 0.468 nan 8.380 nan 0.000 0.565 30 L N -0.129 121.115 121.223 0.034 0.000 2.141 30 L HA 0.118 4.615 4.340 0.262 0.000 0.209 30 L C 2.135 179.024 176.870 0.032 0.000 1.094 30 L CA 1.857 56.716 54.840 0.032 0.000 0.763 30 L CB -1.240 40.825 42.059 0.010 0.000 0.908 30 L HN 0.798 nan 8.230 nan 0.000 0.437 31 A N -0.801 122.029 122.820 0.017 0.000 1.908 31 A HA -0.243 4.234 4.320 0.262 0.000 0.218 31 A C 2.174 179.775 177.584 0.028 0.000 1.181 31 A CA 1.927 53.970 52.037 0.009 0.000 0.627 31 A CB -0.554 18.439 19.000 -0.011 0.000 0.818 31 A HN 0.586 nan 8.150 nan 0.000 0.445 32 E N -0.857 119.374 120.200 0.051 0.000 2.152 32 E HA -0.123 4.385 4.350 0.262 0.000 0.192 32 E C 2.299 179.008 176.600 0.182 0.000 0.983 32 E CA 0.574 57.030 56.400 0.093 0.000 0.818 32 E CB -0.052 29.661 29.700 0.022 0.000 0.758 32 E HN 0.344 nan 8.360 nan 0.000 0.467 33 R N 1.008 121.609 120.500 0.169 0.000 2.066 33 R HA -0.058 4.439 4.340 0.262 0.000 0.232 33 R C 1.978 178.290 176.300 0.018 0.000 1.131 33 R CA 1.139 57.282 56.100 0.071 0.000 0.955 33 R CB -0.403 29.913 30.300 0.026 0.000 0.851 33 R HN 0.057 nan 8.270 nan 0.000 0.432 34 K N 0.364 120.777 120.400 0.020 0.000 2.362 34 K HA 0.039 4.517 4.320 0.262 0.000 0.200 34 K C 1.580 178.184 176.600 0.007 0.000 1.046 34 K CA 1.015 57.305 56.287 0.005 0.000 0.952 34 K CB 0.132 32.635 32.500 0.004 0.000 0.753 34 K HN 0.130 nan 8.250 nan 0.000 0.466 35 A N 0.104 122.934 122.820 0.018 0.000 2.275 35 A HA 0.102 4.579 4.320 0.262 0.000 0.212 35 A C 0.369 177.962 177.584 0.015 0.000 1.201 35 A CA 0.057 52.105 52.037 0.019 0.000 0.843 35 A CB 0.032 19.047 19.000 0.025 0.000 0.873 35 A HN 0.109 nan 8.150 nan 0.000 0.492 36 S N -1.315 114.378 115.700 -0.011 0.000 3.682 36 S HA -0.161 4.466 4.470 0.262 0.000 0.354 36 S C 0.575 175.089 174.600 -0.144 0.000 1.034 36 S CA 0.326 58.476 58.200 -0.083 0.000 1.084 36 S CB -2.284 60.885 63.200 -0.052 0.000 0.903 36 S HN 1.617 nan 8.310 nan 0.000 0.470 37 A N 1.396 124.215 122.820 -0.002 0.000 2.425 37 A HA 0.511 4.989 4.320 0.262 0.000 0.242 37 A C 0.362 177.973 177.584 0.045 0.000 1.077 37 A CA 0.103 52.199 52.037 0.099 0.000 0.781 37 A CB 0.257 19.357 19.000 0.167 0.000 1.020 37 A HN 0.600 nan 8.150 nan 0.000 0.494 38 H N 0.555 119.767 119.070 0.237 0.000 2.529 38 H HA 0.317 5.030 4.556 0.262 0.000 0.348 38 H C -0.289 175.240 175.328 0.335 0.000 1.152 38 H CA -0.463 55.730 56.048 0.241 0.000 1.202 38 H CB 1.743 31.577 29.762 0.120 0.000 1.562 38 H HN 0.633 nan 8.280 nan 0.000 0.515 39 S N 1.991 117.983 115.700 0.487 0.000 2.465 39 S HA 0.093 4.721 4.470 0.262 0.000 0.280 39 S C 1.291 176.023 174.600 0.219 0.000 1.232 39 S CA -0.502 57.936 58.200 0.397 0.000 1.066 39 S CB -0.577 62.839 63.200 0.361 0.000 0.929 39 S HN 0.596 nan 8.310 nan 0.000 0.494 40 I N 3.022 123.680 120.570 0.148 0.000 4.154 40 I HA 0.459 4.787 4.170 0.262 0.000 0.334 40 I C -0.606 175.562 176.117 0.085 0.000 1.371 40 I CA -0.355 61.006 61.300 0.102 0.000 1.110 40 I CB 0.643 38.691 38.000 0.080 0.000 1.085 40 I HN 0.253 nan 8.210 nan 0.000 0.398 41 V N 2.497 122.462 119.914 0.086 0.000 2.459 41 V HA 0.716 4.994 4.120 0.262 0.000 0.295 41 V C 0.141 176.289 176.094 0.089 0.000 1.029 41 V CA -0.079 62.270 62.300 0.082 0.000 0.874 41 V CB 1.190 33.049 31.823 0.060 0.000 0.985 41 V HN 0.422 nan 8.190 nan 0.000 0.438 42 E N 2.439 122.691 120.200 0.086 0.000 2.176 42 E HA 0.549 5.057 4.350 0.262 0.000 0.267 42 E C -0.904 175.745 176.600 0.082 0.000 0.893 42 E CA -0.502 55.946 56.400 0.079 0.000 0.761 42 E CB 1.634 31.374 29.700 0.066 0.000 1.133 42 E HN 0.828 nan 8.360 nan 0.000 0.409 43 C N 3.037 122.384 119.300 0.077 0.000 2.271 43 C HA 0.550 5.167 4.460 0.262 0.000 0.323 43 C C -0.280 174.743 174.990 0.057 0.000 1.245 43 C CA -1.105 57.958 59.018 0.074 0.000 1.548 43 C CB 0.276 28.060 27.740 0.075 0.000 2.214 43 C HN 0.856 nan 8.230 nan 0.000 0.477 44 D N 4.228 124.659 120.400 0.051 0.000 2.467 44 D HA 0.267 5.064 4.640 0.262 0.000 0.220 44 D C -1.585 174.724 176.300 0.015 0.000 1.103 44 D CA -1.896 52.124 54.000 0.033 0.000 0.886 44 D CB 1.454 42.272 40.800 0.030 0.000 1.025 44 D HN 0.209 nan 8.370 nan 0.000 0.514 45 P HA -0.123 nan 4.420 nan 0.000 0.217 45 P C 1.571 178.853 177.300 -0.030 0.000 1.150 45 P CA 0.448 63.524 63.100 -0.039 0.000 0.832 45 P CB 0.510 32.195 31.700 -0.025 0.000 0.787 46 V N -0.057 119.853 119.914 -0.007 0.000 2.307 46 V HA -0.169 4.108 4.120 0.262 0.000 0.245 46 V C 2.233 178.325 176.094 -0.003 0.000 1.045 46 V CA 1.761 64.060 62.300 -0.003 0.000 1.024 46 V CB -0.945 30.881 31.823 0.005 0.000 0.651 46 V HN 0.067 nan 8.190 nan 0.000 0.449 47 R N -0.332 120.168 120.500 0.001 0.000 2.297 47 R HA 0.109 4.606 4.340 0.262 0.000 0.197 47 R C 0.538 176.841 176.300 0.005 0.000 0.943 47 R CA -0.014 56.087 56.100 0.001 0.000 1.038 47 R CB 0.003 30.304 30.300 0.002 0.000 0.957 47 R HN 0.440 nan 8.270 nan 0.000 0.484 48 K N 0.858 121.263 120.400 0.008 0.000 3.117 48 K HA -0.203 4.275 4.320 0.262 0.000 0.269 48 K C -0.898 175.748 176.600 0.076 0.000 1.098 48 K CA 0.865 57.168 56.287 0.025 0.000 0.785 48 K CB -1.239 31.274 32.500 0.021 0.000 1.242 48 K HN 0.349 nan 8.250 nan 0.000 0.491 49 E N 0.089 120.331 120.200 0.070 0.000 2.212 49 E HA 0.553 5.060 4.350 0.262 0.000 0.270 49 E C -1.044 175.648 176.600 0.153 0.000 0.956 49 E CA -0.976 55.481 56.400 0.095 0.000 0.825 49 E CB 2.636 32.359 29.700 0.038 0.000 1.167 49 E HN 0.034 nan 8.360 nan 0.000 0.400 50 V N 1.617 121.667 119.914 0.227 0.000 2.531 50 V HA 0.444 4.721 4.120 0.262 0.000 0.301 50 V C -1.253 174.973 176.094 0.220 0.000 1.034 50 V CA -0.231 62.209 62.300 0.234 0.000 0.865 50 V CB 1.840 33.848 31.823 0.308 0.000 0.995 50 V HN 0.622 nan 8.190 nan 0.000 0.424 51 S N 5.031 120.819 115.700 0.147 0.000 2.473 51 S HA 0.724 5.351 4.470 0.262 0.000 0.307 51 S C -0.762 173.909 174.600 0.118 0.000 1.094 51 S CA -0.497 57.770 58.200 0.112 0.000 1.070 51 S CB 1.746 64.981 63.200 0.060 0.000 1.019 51 S HN 0.674 nan 8.310 nan 0.000 0.480 52 V N 4.203 124.191 119.914 0.124 0.000 2.378 52 V HA 0.400 4.677 4.120 0.262 0.000 0.288 52 V C 0.173 176.310 176.094 0.072 0.000 1.016 52 V CA -0.854 61.512 62.300 0.110 0.000 0.840 52 V CB 1.260 33.173 31.823 0.149 0.000 0.994 52 V HN 0.745 nan 8.190 nan 0.000 0.431 53 R N 2.540 123.076 120.500 0.059 0.000 2.404 53 R HA 0.175 4.672 4.340 0.262 0.000 0.315 53 R C 0.605 176.928 176.300 0.038 0.000 1.032 53 R CA 0.046 56.171 56.100 0.040 0.000 0.992 53 R CB 0.356 30.680 30.300 0.039 0.000 0.959 53 R HN 0.790 nan 8.270 nan 0.000 0.428 54 T N 1.254 115.825 114.554 0.029 0.000 3.366 54 T HA 0.046 4.554 4.350 0.262 0.000 0.249 54 T C 1.023 175.731 174.700 0.014 0.000 1.028 54 T CA -0.211 61.905 62.100 0.026 0.000 0.938 54 T CB 0.300 69.182 68.868 0.025 0.000 1.046 54 T HN 0.702 nan 8.240 nan 0.000 0.587 55 G N 1.210 110.015 108.800 0.008 0.000 2.298 55 G HA2 0.385 4.503 3.960 0.262 0.000 0.284 55 G HA3 0.385 4.503 3.960 0.262 0.000 0.284 55 G C 0.515 175.408 174.900 -0.011 0.000 1.013 55 G CA -0.488 44.608 45.100 -0.006 0.000 1.365 55 G HN 0.503 nan 8.290 nan 0.000 0.415 56 G N 1.185 109.980 108.800 -0.008 0.000 4.956 56 G HA2 0.459 4.576 3.960 0.262 0.000 0.290 56 G HA3 0.459 4.576 3.960 0.262 0.000 0.290 56 G C 0.449 175.344 174.900 -0.009 0.000 1.352 56 G CA -0.419 44.677 45.100 -0.007 0.000 0.983 56 G HN 0.922 nan 8.290 nan 0.000 0.581 57 L N -1.959 119.254 121.223 -0.016 0.000 3.016 57 L HA -0.104 4.393 4.340 0.262 0.000 0.451 57 L C 0.790 177.652 176.870 -0.013 0.000 0.759 57 L CA 0.651 55.483 54.840 -0.015 0.000 2.420 57 L CB -1.548 40.506 42.059 -0.008 0.000 1.202 57 L HN 0.578 nan 8.230 nan 0.000 0.573 58 A N 0.015 122.828 122.820 -0.013 0.000 2.319 58 A HA 0.767 5.244 4.320 0.262 0.000 0.310 58 A C -0.868 176.709 177.584 -0.012 0.000 1.152 58 A CA -0.089 51.941 52.037 -0.011 0.000 0.783 58 A CB 1.085 20.080 19.000 -0.007 0.000 1.184 58 A HN 0.157 nan 8.150 nan 0.000 0.474 59 D N 0.345 120.738 120.400 -0.012 0.000 2.661 59 D HA 0.326 5.123 4.640 0.262 0.000 0.228 59 D C 0.809 177.104 176.300 -0.008 0.000 1.210 59 D CA -0.485 53.509 54.000 -0.011 0.000 0.826 59 D CB 1.730 42.521 40.800 -0.015 0.000 1.542 59 D HN 0.522 nan 8.370 nan 0.000 0.447 60 K N 0.178 120.575 120.400 -0.006 0.000 2.519 60 K HA 0.055 4.533 4.320 0.262 0.000 0.196 60 K C -0.021 176.576 176.600 -0.005 0.000 1.041 60 K CA 0.382 56.667 56.287 -0.003 0.000 0.954 60 K CB 0.005 32.504 32.500 -0.001 0.000 0.774 60 K HN 0.166 nan 8.250 nan 0.000 0.480 61 S N 1.409 117.105 115.700 -0.007 0.000 2.593 61 S HA -0.072 4.555 4.470 0.262 0.000 0.303 61 S C -0.328 174.268 174.600 -0.007 0.000 1.267 61 S CA 0.677 58.872 58.200 -0.009 0.000 1.047 61 S CB -0.014 63.181 63.200 -0.009 0.000 0.777 61 S HN 0.557 nan 8.310 nan 0.000 0.498 62 S N -0.784 114.909 115.700 -0.010 0.000 3.644 62 S HA -0.037 4.591 4.470 0.262 0.000 0.584 62 S C -0.085 174.513 174.600 -0.004 0.000 0.658 62 S CA 0.452 58.647 58.200 -0.009 0.000 1.414 62 S CB -1.887 61.312 63.200 -0.002 0.000 0.901 62 S HN 1.260 nan 8.310 nan 0.000 0.867 63 R N -0.531 119.961 120.500 -0.014 0.000 2.409 63 R HA 0.810 5.307 4.340 0.262 0.000 0.313 63 R C -0.478 175.797 176.300 -0.042 0.000 0.953 63 R CA -0.186 55.908 56.100 -0.010 0.000 0.849 63 R CB 0.652 30.947 30.300 -0.008 0.000 1.171 63 R HN 1.359 nan 8.270 nan 0.000 0.458 64 K N 1.345 121.722 120.400 -0.038 0.000 2.234 64 K HA 0.646 5.123 4.320 0.262 0.000 0.277 64 K C -0.164 176.323 176.600 -0.188 0.000 1.038 64 K CA -0.314 55.889 56.287 -0.141 0.000 0.888 64 K CB 1.125 33.564 32.500 -0.101 0.000 1.091 64 K HN 0.720 nan 8.250 nan 0.000 0.467 65 T N 2.335 116.697 114.554 -0.321 0.000 2.824 65 T HA 0.621 5.129 4.350 0.262 0.000 0.280 65 T C -0.964 173.427 174.700 -0.514 0.000 0.995 65 T CA -0.097 61.854 62.100 -0.248 0.000 1.009 65 T CB 0.121 68.900 68.868 -0.148 0.000 0.955 65 T HN 0.465 nan 8.240 nan 0.000 0.452 66 Y N 0.555 120.772 120.300 -0.139 0.000 2.485 66 Y HA 0.537 5.169 4.550 0.136 0.000 0.345 66 Y C 0.650 176.319 175.900 -0.385 0.000 0.998 66 Y CA -0.990 56.908 58.100 -0.336 0.000 1.059 66 Y CB 2.016 40.314 38.460 -0.271 0.000 1.234 66 Y HN 0.479 nan 8.280 nan 0.000 0.461 67 T N 3.597 117.899 114.554 -0.422 0.000 2.829 67 T HA 0.675 5.183 4.350 0.262 0.000 0.280 67 T C -1.061 173.285 174.700 -0.590 0.000 0.999 67 T CA -0.609 61.297 62.100 -0.325 0.000 0.983 67 T CB 0.493 69.270 68.868 -0.152 0.000 0.968 67 T HN 0.343 nan 8.240 nan 0.000 0.446 68 F N 0.080 120.066 119.950 0.060 0.000 2.664 68 F HA 0.384 5.073 4.527 0.270 0.000 0.329 68 F C 1.353 177.155 175.800 0.003 0.000 1.090 68 F CA -1.134 56.891 58.000 0.041 0.000 0.978 68 F CB 1.218 40.238 39.000 0.034 0.000 1.378 68 F HN 0.432 nan 8.300 nan 0.000 0.495 69 D N 0.395 120.929 120.400 0.222 0.000 2.178 69 D HA -0.047 4.750 4.640 0.262 0.000 0.201 69 D C 0.269 176.594 176.300 0.041 0.000 0.980 69 D CA 1.839 55.900 54.000 0.102 0.000 0.842 69 D CB 0.252 41.108 40.800 0.094 0.000 0.948 69 D HN 0.243 nan 8.370 nan 0.000 0.472 70 M N -0.587 119.022 119.600 0.015 0.000 2.578 70 M HA 0.311 4.948 4.480 0.262 0.000 0.276 70 M C -1.534 174.598 176.300 -0.279 0.000 1.245 70 M CA -0.667 54.512 55.300 -0.202 0.000 0.871 70 M CB 3.619 36.010 32.600 -0.350 0.000 1.722 70 M HN -0.448 nan 8.290 nan 0.000 0.473 71 V N 1.834 121.473 119.914 -0.459 0.000 2.623 71 V HA 0.537 4.815 4.120 0.262 0.000 0.304 71 V C -1.601 174.209 176.094 -0.474 0.000 1.054 71 V CA -0.557 61.547 62.300 -0.327 0.000 0.882 71 V CB 2.039 33.834 31.823 -0.046 0.000 1.002 71 V HN 0.638 nan 8.190 nan 0.000 0.424 72 F N 2.686 122.661 119.950 0.042 0.000 2.375 72 F HA 0.703 5.387 4.527 0.263 0.000 0.361 72 F C 1.124 176.950 175.800 0.044 0.000 1.117 72 F CA -0.513 57.514 58.000 0.045 0.000 1.037 72 F CB 1.482 40.509 39.000 0.045 0.000 1.192 72 F HN 0.612 nan 8.300 nan 0.000 0.452 73 G N 1.055 109.970 108.800 0.192 0.000 2.716 73 G HA2 0.311 4.428 3.960 0.262 0.000 0.251 73 G HA3 0.311 4.428 3.960 0.262 0.000 0.251 73 G C 0.960 175.941 174.900 0.135 0.000 1.224 73 G CA -0.091 45.091 45.100 0.136 0.000 0.891 73 G HN 0.858 nan 8.290 nan 0.000 0.561 74 A N -0.563 122.318 122.820 0.101 0.000 2.125 74 A HA 0.040 4.517 4.320 0.262 0.000 0.219 74 A C 2.375 180.005 177.584 0.075 0.000 1.156 74 A CA 2.115 54.200 52.037 0.080 0.000 0.671 74 A CB -0.353 18.695 19.000 0.080 0.000 0.794 74 A HN 1.209 nan 8.150 nan 0.000 0.459 75 S N -1.461 114.292 115.700 0.088 0.000 2.556 75 S HA 0.098 4.725 4.470 0.262 0.000 0.216 75 S C 0.518 175.175 174.600 0.095 0.000 0.970 75 S CA 0.197 58.445 58.200 0.080 0.000 0.912 75 S CB -0.583 62.660 63.200 0.072 0.000 0.790 75 S HN 0.273 nan 8.310 nan 0.000 0.504 76 T N 3.765 118.392 114.554 0.122 0.000 2.867 76 T HA 0.184 4.691 4.350 0.262 0.000 0.297 76 T C 0.050 174.805 174.700 0.092 0.000 0.989 76 T CA 0.239 62.415 62.100 0.128 0.000 1.159 76 T CB 0.457 69.436 68.868 0.186 0.000 0.928 76 T HN 0.379 nan 8.240 nan 0.000 0.538 77 K N 2.503 122.945 120.400 0.070 0.000 2.098 77 K HA 0.214 4.692 4.320 0.262 0.000 0.257 77 K C 1.542 178.151 176.600 0.015 0.000 0.999 77 K CA -0.946 55.377 56.287 0.060 0.000 0.924 77 K CB 0.643 33.167 32.500 0.040 0.000 1.028 77 K HN 0.426 nan 8.250 nan 0.000 0.466 78 Q N 0.918 120.718 119.800 -0.001 0.000 2.112 78 Q HA -0.222 4.276 4.340 0.262 0.000 0.206 78 Q C 1.923 177.892 176.000 -0.052 0.000 0.987 78 Q CA 1.675 57.431 55.803 -0.079 0.000 0.858 78 Q CB -0.263 28.371 28.738 -0.172 0.000 0.905 78 Q HN 0.680 nan 8.270 nan 0.000 0.420 79 I N 1.079 121.629 120.570 -0.034 0.000 2.286 79 I HA -0.269 4.059 4.170 0.262 0.000 0.248 79 I C 1.304 177.453 176.117 0.053 0.000 1.115 79 I CA 1.214 62.519 61.300 0.008 0.000 1.392 79 I CB 0.020 38.012 38.000 -0.013 0.000 1.065 79 I HN 0.075 nan 8.210 nan 0.000 0.418 80 D N 0.152 120.564 120.400 0.020 0.000 2.117 80 D HA -0.157 4.641 4.640 0.262 0.000 0.197 80 D C 2.335 178.599 176.300 -0.060 0.000 0.987 80 D CA 1.337 55.353 54.000 0.028 0.000 0.829 80 D CB -0.310 40.524 40.800 0.057 0.000 0.961 80 D HN 0.251 nan 8.370 nan 0.000 0.460 81 V N 0.668 120.451 119.914 -0.219 0.000 2.343 81 V HA -0.272 4.005 4.120 0.262 0.000 0.247 81 V C 2.228 178.231 176.094 -0.152 0.000 1.051 81 V CA 1.430 63.477 62.300 -0.421 0.000 1.036 81 V CB -0.674 30.900 31.823 -0.414 0.000 0.654 81 V HN 0.186 nan 8.190 nan 0.000 0.451 82 Y N 1.104 121.325 120.300 -0.133 0.000 2.114 82 Y HA -0.259 4.449 4.550 0.263 0.000 0.284 82 Y C 2.783 178.667 175.900 -0.026 0.000 1.143 82 Y CA 1.955 60.014 58.100 -0.068 0.000 1.135 82 Y CB -0.164 38.266 38.460 -0.051 0.000 0.980 82 Y HN 0.067 nan 8.280 nan 0.000 0.499 83 R N -0.632 119.921 120.500 0.088 0.000 2.083 83 R HA -0.154 4.343 4.340 0.262 0.000 0.237 83 R C 2.473 178.766 176.300 -0.011 0.000 1.137 83 R CA 1.785 57.911 56.100 0.044 0.000 0.951 83 R CB -0.458 29.904 30.300 0.104 0.000 0.851 83 R HN 0.247 nan 8.270 nan 0.000 0.434 84 S N -0.347 115.378 115.700 0.043 0.000 2.377 84 S HA -0.036 4.592 4.470 0.262 0.000 0.223 84 S C 1.944 176.592 174.600 0.080 0.000 1.030 84 S CA 0.960 59.233 58.200 0.122 0.000 0.970 84 S CB 0.238 63.644 63.200 0.344 0.000 0.830 84 S HN 0.074 nan 8.310 nan 0.000 0.473 85 V N 0.504 120.425 119.914 0.012 0.000 2.581 85 V HA 0.081 4.358 4.120 0.262 0.000 0.240 85 V C 2.102 178.126 176.094 -0.116 0.000 1.054 85 V CA 0.725 63.023 62.300 -0.003 0.000 1.076 85 V CB -0.315 31.517 31.823 0.014 0.000 0.748 85 V HN 0.286 nan 8.190 nan 0.000 0.474 86 V N -1.171 118.572 119.914 -0.285 0.000 2.446 86 V HA -0.169 4.109 4.120 0.262 0.000 0.244 86 V C 2.533 178.362 176.094 -0.441 0.000 1.039 86 V CA 1.562 63.611 62.300 -0.419 0.000 1.045 86 V CB -0.625 30.782 31.823 -0.693 0.000 0.681 86 V HN 0.572 nan 8.190 nan 0.000 0.459 87 C N 0.662 119.644 119.300 -0.531 0.000 2.376 87 C HA -0.128 4.489 4.460 0.262 0.000 0.275 87 C C 0.683 175.591 174.990 -0.137 0.000 1.200 87 C CA 2.020 60.863 59.018 -0.291 0.000 1.756 87 C CB -1.922 25.717 27.740 -0.169 0.000 2.050 87 C HN 0.471 nan 8.230 nan 0.000 0.460 88 P HA -0.051 nan 4.420 nan 0.000 0.217 88 P C 1.410 178.682 177.300 -0.047 0.000 1.150 88 P CA 1.420 64.489 63.100 -0.052 0.000 0.832 88 P CB -0.194 31.486 31.700 -0.034 0.000 0.787 89 I N -1.487 119.046 120.570 -0.062 0.000 2.252 89 I HA -0.191 4.137 4.170 0.262 0.000 0.245 89 I C 2.183 178.281 176.117 -0.031 0.000 1.102 89 I CA 0.924 62.199 61.300 -0.042 0.000 1.385 89 I CB -0.526 37.447 38.000 -0.044 0.000 1.064 89 I HN -0.087 nan 8.210 nan 0.000 0.414 90 L N 0.704 121.894 121.223 -0.055 0.000 2.093 90 L HA -0.199 4.298 4.340 0.262 0.000 0.208 90 L C 1.891 178.755 176.870 -0.011 0.000 1.085 90 L CA 1.930 56.755 54.840 -0.025 0.000 0.755 90 L CB -0.744 41.303 42.059 -0.019 0.000 0.904 90 L HN 0.166 nan 8.230 nan 0.000 0.435 91 D N -0.328 120.062 120.400 -0.016 0.000 2.123 91 D HA -0.193 4.604 4.640 0.262 0.000 0.196 91 D C 2.083 178.398 176.300 0.026 0.000 0.992 91 D CA 1.152 55.151 54.000 -0.003 0.000 0.833 91 D CB -0.027 40.770 40.800 -0.006 0.000 0.954 91 D HN 0.452 nan 8.370 nan 0.000 0.455 92 E N 0.344 120.564 120.200 0.033 0.000 2.077 92 E HA -0.100 4.407 4.350 0.262 0.000 0.193 92 E C 2.372 179.058 176.600 0.143 0.000 0.989 92 E CA 0.414 56.867 56.400 0.088 0.000 0.800 92 E CB 0.000 29.718 29.700 0.030 0.000 0.746 92 E HN 0.125 nan 8.360 nan 0.000 0.452 93 V N 1.694 121.650 119.914 0.070 0.000 2.295 93 V HA -0.256 4.021 4.120 0.262 0.000 0.246 93 V C 2.421 178.521 176.094 0.009 0.000 1.049 93 V CA 1.491 63.819 62.300 0.046 0.000 1.024 93 V CB -0.418 31.416 31.823 0.018 0.000 0.648 93 V HN 0.245 nan 8.190 nan 0.000 0.447 94 I N -0.816 119.751 120.570 -0.005 0.000 2.454 94 I HA -0.276 4.051 4.170 0.262 0.000 0.254 94 I C 2.302 178.397 176.117 -0.037 0.000 1.156 94 I CA 1.564 62.840 61.300 -0.039 0.000 1.433 94 I CB -0.221 37.746 38.000 -0.055 0.000 1.082 94 I HN 0.303 nan 8.210 nan 0.000 0.432 95 M N -0.218 119.390 119.600 0.012 0.000 2.630 95 M HA 0.016 4.653 4.480 0.262 0.000 0.254 95 M C 1.326 177.529 176.300 -0.162 0.000 1.092 95 M CA 1.054 56.360 55.300 0.010 0.000 1.087 95 M CB 0.133 32.838 32.600 0.175 0.000 1.453 95 M HN 0.459 nan 8.290 nan 0.000 0.509 96 G N -0.737 107.951 108.800 -0.188 0.000 2.154 96 G HA2 -0.214 3.904 3.960 0.262 0.000 0.186 96 G HA3 -0.214 3.904 3.960 0.262 0.000 0.186 96 G C -0.371 174.267 174.900 -0.436 0.000 1.000 96 G CA -0.671 44.234 45.100 -0.326 0.000 0.664 96 G HN 0.373 nan 8.290 nan 0.000 0.513 97 Y N -0.128 120.147 120.300 -0.041 0.000 2.545 97 Y HA 0.735 5.443 4.550 0.263 0.000 0.324 97 Y C 0.577 176.455 175.900 -0.037 0.000 1.220 97 Y CA -1.368 56.712 58.100 -0.034 0.000 1.290 97 Y CB 0.997 39.442 38.460 -0.024 0.000 1.355 97 Y HN 0.056 nan 8.280 nan 0.000 0.516 98 N N 0.715 119.513 118.700 0.165 0.000 2.569 98 N HA 0.371 5.268 4.740 0.262 0.000 0.254 98 N C -1.871 173.670 175.510 0.052 0.000 1.004 98 N CA -0.131 52.958 53.050 0.065 0.000 0.904 98 N CB 0.483 38.991 38.487 0.036 0.000 1.165 98 N HN 0.588 nan 8.380 nan 0.000 0.513 99 C N 0.892 120.210 119.300 0.030 0.000 2.595 99 C HA 0.758 5.376 4.460 0.262 0.000 0.338 99 C C 0.128 175.102 174.990 -0.027 0.000 1.219 99 C CA -0.488 58.538 59.018 0.012 0.000 1.811 99 C CB 1.573 29.321 27.740 0.013 0.000 2.313 99 C HN 0.600 nan 8.230 nan 0.000 0.499 100 T N 1.665 116.189 114.554 -0.050 0.000 2.921 100 T HA 0.602 5.109 4.350 0.262 0.000 0.297 100 T C -0.922 173.667 174.700 -0.186 0.000 1.013 100 T CA -0.114 61.880 62.100 -0.178 0.000 0.990 100 T CB 0.853 69.562 68.868 -0.266 0.000 1.023 100 T HN 0.454 nan 8.240 nan 0.000 0.447 101 I N 3.153 123.573 120.570 -0.249 0.000 2.418 101 I HA 0.496 4.823 4.170 0.262 0.000 0.287 101 I C -0.924 175.049 176.117 -0.241 0.000 1.008 101 I CA -0.792 60.425 61.300 -0.138 0.000 1.104 101 I CB 1.259 39.233 38.000 -0.043 0.000 1.264 101 I HN 0.496 nan 8.210 nan 0.000 0.438 102 F N 4.029 124.021 119.950 0.070 0.000 2.432 102 F HA 0.706 5.395 4.527 0.269 0.000 0.329 102 F C 0.549 176.402 175.800 0.089 0.000 1.076 102 F CA -0.663 57.389 58.000 0.087 0.000 1.018 102 F CB 1.580 40.644 39.000 0.108 0.000 1.201 102 F HN 0.397 nan 8.300 nan 0.000 0.489 103 A N 2.708 125.702 122.820 0.290 0.000 2.291 103 A HA 0.591 5.069 4.320 0.262 0.000 0.311 103 A C -1.982 175.741 177.584 0.232 0.000 1.224 103 A CA -0.501 51.660 52.037 0.208 0.000 0.821 103 A CB 0.219 19.294 19.000 0.125 0.000 1.172 103 A HN 0.693 nan 8.150 nan 0.000 0.494 104 Y N 1.976 122.310 120.300 0.057 0.000 2.409 104 Y HA 0.669 5.380 4.550 0.269 0.000 0.343 104 Y C 0.233 176.092 175.900 -0.070 0.000 0.973 104 Y CA 0.221 58.300 58.100 -0.035 0.000 1.064 104 Y CB 1.871 40.260 38.460 -0.117 0.000 1.207 104 Y HN 1.305 nan 8.280 nan 0.000 0.452 105 G N 4.306 112.789 108.800 -0.528 0.000 2.320 105 G HA2 0.102 4.219 3.960 0.262 0.000 0.297 105 G HA3 0.102 4.219 3.960 0.262 0.000 0.297 105 G C -1.889 172.814 174.900 -0.327 0.000 1.344 105 G CA -1.162 43.742 45.100 -0.328 0.000 0.851 105 G HN 0.774 nan 8.290 nan 0.000 0.567 106 Q N 0.016 119.702 119.800 -0.190 0.000 2.386 106 Q HA 0.337 4.834 4.340 0.262 0.000 0.282 106 Q C 0.294 176.226 176.000 -0.114 0.000 1.050 106 Q CA 0.347 56.064 55.803 -0.142 0.000 0.918 106 Q CB 0.243 28.927 28.738 -0.092 0.000 1.266 106 Q HN 0.520 nan 8.270 nan 0.000 0.423 107 T N 2.738 117.233 114.554 -0.099 0.000 2.905 107 T HA 0.222 4.730 4.350 0.262 0.000 0.299 107 T C 0.882 175.542 174.700 -0.066 0.000 1.024 107 T CA 0.972 63.027 62.100 -0.075 0.000 1.151 107 T CB 0.154 68.982 68.868 -0.066 0.000 0.987 107 T HN 0.944 nan 8.240 nan 0.000 0.535 108 G N 2.517 111.285 108.800 -0.054 0.000 2.141 108 G HA2 -0.305 3.812 3.960 0.262 0.000 0.242 108 G HA3 -0.305 3.812 3.960 0.262 0.000 0.242 108 G C 0.796 175.658 174.900 -0.063 0.000 0.982 108 G CA 0.549 45.617 45.100 -0.055 0.000 0.662 108 G HN 0.998 nan 8.290 nan 0.000 0.527 109 T N -2.625 111.896 114.554 -0.055 0.000 3.040 109 T HA 0.489 4.996 4.350 0.262 0.000 0.250 109 T C 1.854 176.538 174.700 -0.026 0.000 1.058 109 T CA 1.311 63.379 62.100 -0.054 0.000 0.988 109 T CB 0.807 69.643 68.868 -0.053 0.000 0.993 109 T HN 2.110 nan 8.240 nan 0.000 0.519 110 G N 1.300 110.103 108.800 0.005 0.000 2.189 110 G HA2 -0.158 3.959 3.960 0.262 0.000 0.113 110 G HA3 -0.158 3.959 3.960 0.262 0.000 0.113 110 G C 0.528 175.502 174.900 0.123 0.000 1.038 110 G CA 0.068 45.217 45.100 0.083 0.000 0.704 110 G HN 0.430 nan 8.290 nan 0.000 0.490 111 K N -0.375 120.067 120.400 0.070 0.000 2.002 111 K HA -0.030 4.447 4.320 0.262 0.000 0.209 111 K C 2.599 179.243 176.600 0.073 0.000 1.048 111 K CA 2.029 58.356 56.287 0.066 0.000 0.930 111 K CB -0.173 32.350 32.500 0.038 0.000 0.714 111 K HN 0.289 nan 8.250 nan 0.000 0.438 112 T N 0.624 115.222 114.554 0.073 0.000 2.904 112 T HA -0.094 4.414 4.350 0.262 0.000 0.267 112 T C 1.407 176.148 174.700 0.069 0.000 1.059 112 T CA 0.793 62.927 62.100 0.056 0.000 1.137 112 T CB -0.252 68.645 68.868 0.047 0.000 0.879 112 T HN 0.162 nan 8.240 nan 0.000 0.467 113 F N 2.205 122.145 119.950 -0.018 0.000 2.134 113 F HA -0.161 4.522 4.527 0.261 0.000 0.299 113 F C 2.401 178.187 175.800 -0.023 0.000 1.097 113 F CA 1.339 59.327 58.000 -0.019 0.000 1.264 113 F CB -0.704 38.285 39.000 -0.018 0.000 1.001 113 F HN 0.051 nan 8.300 nan 0.000 0.479 114 T N 0.724 115.312 114.554 0.057 0.000 2.701 114 T HA -0.166 4.341 4.350 0.262 0.000 0.263 114 T C 2.016 176.660 174.700 -0.092 0.000 1.040 114 T CA 1.612 63.689 62.100 -0.037 0.000 1.147 114 T CB -0.178 68.715 68.868 0.042 0.000 0.865 114 T HN 0.124 nan 8.240 nan 0.000 0.426 115 M N 0.883 120.454 119.600 -0.049 0.000 2.254 115 M HA 0.075 4.712 4.480 0.262 0.000 0.265 115 M C 1.848 178.078 176.300 -0.117 0.000 1.066 115 M CA 1.470 56.735 55.300 -0.059 0.000 1.123 115 M CB -0.687 31.902 32.600 -0.019 0.000 1.388 115 M HN 0.391 nan 8.290 nan 0.000 0.425 116 E N -1.326 118.795 120.200 -0.132 0.000 2.354 116 E HA 0.352 4.859 4.350 0.262 0.000 0.203 116 E C 1.030 177.520 176.600 -0.182 0.000 0.841 116 E CA 0.399 56.706 56.400 -0.156 0.000 1.046 116 E CB 0.586 30.216 29.700 -0.116 0.000 1.040 116 E HN 0.420 nan 8.360 nan 0.000 0.504 117 G N 1.659 110.304 108.800 -0.257 0.000 2.642 117 G HA2 -0.239 3.878 3.960 0.262 0.000 0.231 117 G HA3 -0.239 3.878 3.960 0.262 0.000 0.231 117 G C -0.596 174.197 174.900 -0.179 0.000 1.338 117 G CA -0.083 44.775 45.100 -0.404 0.000 0.883 117 G HN 0.189 nan 8.290 nan 0.000 0.570 118 E N -0.770 119.354 120.200 -0.126 0.000 2.458 118 E HA 0.585 5.092 4.350 0.262 0.000 0.278 118 E C -0.428 176.196 176.600 0.039 0.000 1.004 118 E CA -1.199 55.213 56.400 0.021 0.000 0.823 118 E CB 1.326 31.102 29.700 0.127 0.000 1.396 118 E HN 0.468 nan 8.360 nan 0.000 0.463 119 R N 0.570 121.120 120.500 0.082 0.000 2.404 119 R HA 0.441 4.938 4.340 0.262 0.000 0.291 119 R C -0.329 176.028 176.300 0.095 0.000 1.025 119 R CA -0.461 55.696 56.100 0.095 0.000 0.991 119 R CB 1.363 31.738 30.300 0.124 0.000 1.053 119 R HN 0.399 nan 8.270 nan 0.000 0.479 120 S N 2.939 118.705 115.700 0.109 0.000 2.585 120 S HA 0.213 4.841 4.470 0.262 0.000 0.273 120 S C -2.175 172.504 174.600 0.132 0.000 1.339 120 S CA -0.935 57.350 58.200 0.143 0.000 1.028 120 S CB 0.692 64.043 63.200 0.251 0.000 0.906 120 S HN 0.286 nan 8.310 nan 0.000 0.528 121 P HA 0.348 nan 4.420 nan 0.000 0.277 121 P C -0.586 176.755 177.300 0.068 0.000 1.354 121 P CA 0.240 63.385 63.100 0.076 0.000 0.891 121 P CB -0.268 31.467 31.700 0.059 0.000 1.058 122 N N 1.898 120.623 118.700 0.043 0.000 4.424 122 N HA -0.107 4.790 4.740 0.262 0.000 0.265 122 N C -0.683 174.830 175.510 0.006 0.000 2.192 122 N CA -0.160 52.913 53.050 0.039 0.000 2.726 122 N CB -0.123 38.396 38.487 0.053 0.000 0.389 122 N HN 0.136 nan 8.380 nan 0.000 0.583 123 E N 2.235 122.431 120.200 -0.005 0.000 2.594 123 E HA -0.041 4.466 4.350 0.262 0.000 0.300 123 E C 0.626 177.206 176.600 -0.034 0.000 1.568 123 E CA 0.027 56.426 56.400 -0.001 0.000 1.811 123 E CB 0.072 29.768 29.700 -0.006 0.000 1.458 123 E HN 0.597 nan 8.360 nan 0.000 0.470 124 E N 0.341 120.509 120.200 -0.053 0.000 2.110 124 E HA -0.161 4.346 4.350 0.262 0.000 0.193 124 E C -0.263 176.125 176.600 -0.354 0.000 0.988 124 E CA 1.004 57.274 56.400 -0.216 0.000 0.804 124 E CB 0.281 29.816 29.700 -0.274 0.000 0.745 124 E HN 0.218 nan 8.360 nan 0.000 0.458 125 Y N 0.197 120.468 120.300 -0.049 0.000 2.528 125 Y HA 0.222 4.930 4.550 0.263 0.000 0.335 125 Y C 0.571 176.408 175.900 -0.105 0.000 1.093 125 Y CA -0.846 57.208 58.100 -0.078 0.000 1.134 125 Y CB 1.580 39.995 38.460 -0.075 0.000 1.253 125 Y HN -0.136 nan 8.280 nan 0.000 0.478 126 T N -1.643 112.922 114.554 0.018 0.000 2.766 126 T HA -0.050 4.457 4.350 0.262 0.000 0.295 126 T C 1.086 175.703 174.700 -0.137 0.000 1.024 126 T CA -0.652 61.378 62.100 -0.117 0.000 1.018 126 T CB 0.520 69.246 68.868 -0.236 0.000 1.002 126 T HN 0.945 nan 8.240 nan 0.000 0.532 127 W N 0.620 121.761 121.300 -0.265 0.000 2.465 127 W HA -0.002 4.814 4.660 0.261 0.000 0.268 127 W C 0.707 177.084 176.519 -0.237 0.000 1.242 127 W CA 0.808 57.986 57.345 -0.279 0.000 1.248 127 W CB -0.653 28.534 29.460 -0.455 0.000 1.118 127 W HN 0.742 nan 8.180 nan 0.000 0.587 128 E N 0.522 120.058 120.200 -1.105 0.000 2.435 128 E HA -0.099 4.408 4.350 0.262 0.000 0.195 128 E C 1.641 177.857 176.600 -0.641 0.000 1.029 128 E CA 0.803 56.430 56.400 -1.288 0.000 0.865 128 E CB 0.095 28.759 29.700 -1.726 0.000 0.833 128 E HN 0.185 nan 8.360 nan 0.000 0.510 129 E N 0.310 120.276 120.200 -0.391 0.000 2.514 129 E HA 0.012 4.520 4.350 0.262 0.000 0.215 129 E C -0.128 176.276 176.600 -0.326 0.000 0.946 129 E CA 0.031 56.294 56.400 -0.229 0.000 1.038 129 E CB 0.342 30.013 29.700 -0.048 0.000 1.069 129 E HN 0.080 nan 8.360 nan 0.000 0.503 130 D N 2.788 123.001 120.400 -0.311 0.000 2.426 130 D HA -0.018 4.780 4.640 0.262 0.000 0.261 130 D C -1.632 174.402 176.300 -0.443 0.000 1.245 130 D CA -1.400 52.329 54.000 -0.452 0.000 0.917 130 D CB 1.377 42.090 40.800 -0.146 0.000 1.123 130 D HN -0.122 nan 8.370 nan 0.000 0.508 131 P HA -0.067 nan 4.420 nan 0.000 0.221 131 P C 1.281 178.456 177.300 -0.208 0.000 1.145 131 P CA 0.748 63.642 63.100 -0.344 0.000 0.795 131 P CB 0.260 31.764 31.700 -0.326 0.000 0.775 132 L N -2.162 118.949 121.223 -0.187 0.000 2.567 132 L HA 0.190 4.687 4.340 0.262 0.000 0.225 132 L C 1.124 177.848 176.870 -0.245 0.000 1.119 132 L CA -0.476 54.281 54.840 -0.137 0.000 0.871 132 L CB -0.647 41.411 42.059 -0.001 0.000 1.036 132 L HN -0.125 nan 8.230 nan 0.000 0.459 133 A N 0.603 123.312 122.820 -0.185 0.000 2.531 133 A HA 0.404 4.882 4.320 0.262 0.000 0.236 133 A C 0.806 178.255 177.584 -0.226 0.000 1.062 133 A CA 0.606 52.553 52.037 -0.151 0.000 0.760 133 A CB 0.021 18.983 19.000 -0.062 0.000 0.995 133 A HN 0.284 nan 8.150 nan 0.000 0.501 134 G N 0.168 108.835 108.800 -0.223 0.000 2.606 134 G HA2 0.437 4.555 3.960 0.262 0.000 0.262 134 G HA3 0.437 4.555 3.960 0.262 0.000 0.262 134 G C 0.909 175.742 174.900 -0.111 0.000 1.394 134 G CA -0.260 44.703 45.100 -0.228 0.000 1.044 134 G HN 0.615 nan 8.290 nan 0.000 0.553 135 I N -0.280 120.252 120.570 -0.063 0.000 2.179 135 I HA -0.131 4.196 4.170 0.262 0.000 0.242 135 I C 2.654 178.781 176.117 0.018 0.000 1.088 135 I CA 0.929 62.258 61.300 0.049 0.000 1.357 135 I CB -0.209 37.815 38.000 0.039 0.000 1.051 135 I HN 0.345 nan 8.210 nan 0.000 0.409 136 I N 1.037 121.542 120.570 -0.108 0.000 2.099 136 I HA -0.215 4.112 4.170 0.262 0.000 0.239 136 I C -0.296 175.735 176.117 -0.143 0.000 1.066 136 I CA 1.748 62.907 61.300 -0.237 0.000 1.324 136 I CB -1.726 35.939 38.000 -0.558 0.000 1.037 136 I HN 0.178 nan 8.210 nan 0.000 0.401 137 P HA -0.152 nan 4.420 nan 0.000 0.217 137 P C 1.455 178.894 177.300 0.233 0.000 1.150 137 P CA 1.588 64.724 63.100 0.060 0.000 0.832 137 P CB -0.197 31.558 31.700 0.090 0.000 0.787 138 R N -0.562 119.974 120.500 0.060 0.000 2.081 138 R HA -0.052 4.445 4.340 0.262 0.000 0.235 138 R C 2.451 178.725 176.300 -0.045 0.000 1.131 138 R CA 1.880 57.910 56.100 -0.117 0.000 0.960 138 R CB -1.168 28.841 30.300 -0.486 0.000 0.856 138 R HN 0.205 nan 8.270 nan 0.000 0.436 139 T N 1.597 116.240 114.554 0.148 0.000 2.746 139 T HA -0.071 4.436 4.350 0.262 0.000 0.267 139 T C 1.885 176.725 174.700 0.233 0.000 1.039 139 T CA 1.014 63.278 62.100 0.274 0.000 1.142 139 T CB -0.121 68.893 68.868 0.243 0.000 0.866 139 T HN 0.122 nan 8.240 nan 0.000 0.444 140 L N 0.086 121.468 121.223 0.263 0.000 2.046 140 L HA -0.121 4.376 4.340 0.262 0.000 0.208 140 L C 2.603 179.816 176.870 0.572 0.000 1.077 140 L CA 1.509 56.579 54.840 0.383 0.000 0.747 140 L CB -0.595 41.683 42.059 0.366 0.000 0.896 140 L HN 0.318 nan 8.230 nan 0.000 0.432 141 H N -0.152 119.175 119.070 0.429 0.000 2.353 141 H HA -0.155 4.558 4.556 0.262 0.000 0.300 141 H C 2.317 177.783 175.328 0.228 0.000 1.090 141 H CA 1.548 57.803 56.048 0.345 0.000 1.327 141 H CB 0.161 29.983 29.762 0.100 0.000 1.383 141 H HN 0.161 nan 8.280 nan 0.000 0.508 142 Q N 0.137 119.972 119.800 0.058 0.000 2.119 142 Q HA -0.053 4.445 4.340 0.262 0.000 0.201 142 Q C 2.748 178.737 176.000 -0.018 0.000 0.972 142 Q CA 1.124 56.908 55.803 -0.032 0.000 0.847 142 Q CB -0.219 28.577 28.738 0.096 0.000 0.903 142 Q HN 0.574 nan 8.270 nan 0.000 0.433 143 I N -0.128 120.456 120.570 0.024 0.000 2.163 143 I HA -0.291 4.036 4.170 0.262 0.000 0.243 143 I C 1.839 177.812 176.117 -0.240 0.000 1.085 143 I CA 1.316 62.540 61.300 -0.128 0.000 1.347 143 I CB -0.309 37.604 38.000 -0.144 0.000 1.044 143 I HN 0.067 nan 8.210 nan 0.000 0.408 144 F N 0.703 120.672 119.950 0.033 0.000 2.206 144 F HA -0.130 4.554 4.527 0.262 0.000 0.298 144 F C 2.599 178.379 175.800 -0.033 0.000 1.090 144 F CA 1.036 59.102 58.000 0.110 0.000 1.323 144 F CB -0.340 38.795 39.000 0.226 0.000 1.028 144 F HN 0.011 nan 8.300 nan 0.000 0.492 145 E N 0.736 120.941 120.200 0.009 0.000 2.028 145 E HA -0.164 4.343 4.350 0.262 0.000 0.191 145 E C 2.102 178.650 176.600 -0.086 0.000 0.988 145 E CA 1.185 57.531 56.400 -0.090 0.000 0.799 145 E CB -0.442 29.113 29.700 -0.241 0.000 0.755 145 E HN 0.399 nan 8.360 nan 0.000 0.447 146 K N 0.619 120.945 120.400 -0.123 0.000 2.002 146 K HA -0.045 4.432 4.320 0.262 0.000 0.209 146 K C 2.395 178.875 176.600 -0.200 0.000 1.048 146 K CA 0.989 57.197 56.287 -0.132 0.000 0.930 146 K CB -0.189 32.240 32.500 -0.118 0.000 0.714 146 K HN 0.043 nan 8.250 nan 0.000 0.438 147 L N 0.529 121.520 121.223 -0.386 0.000 2.179 147 L HA -0.105 4.392 4.340 0.262 0.000 0.208 147 L C 2.293 178.922 176.870 -0.402 0.000 1.096 147 L CA 0.944 55.411 54.840 -0.622 0.000 0.779 147 L CB -0.570 40.652 42.059 -1.395 0.000 0.922 147 L HN 0.236 nan 8.230 nan 0.000 0.443 148 T N -0.965 113.484 114.554 -0.175 0.000 2.746 148 T HA -0.214 4.293 4.350 0.262 0.000 0.267 148 T C 1.481 176.214 174.700 0.056 0.000 1.039 148 T CA 1.737 63.916 62.100 0.133 0.000 1.142 148 T CB -0.180 68.829 68.868 0.234 0.000 0.866 148 T HN 0.281 nan 8.240 nan 0.000 0.444 149 D N 1.715 122.113 120.400 -0.003 0.000 2.117 149 D HA -0.097 4.700 4.640 0.262 0.000 0.198 149 D C 1.741 178.038 176.300 -0.004 0.000 0.982 149 D CA 0.943 54.943 54.000 -0.001 0.000 0.828 149 D CB -0.191 40.598 40.800 -0.018 0.000 0.967 149 D HN 0.448 nan 8.370 nan 0.000 0.464 150 N N -0.762 117.922 118.700 -0.027 0.000 2.322 150 N HA 0.109 5.006 4.740 0.262 0.000 0.194 150 N C 1.071 176.581 175.510 0.000 0.000 1.126 150 N CA 0.788 53.827 53.050 -0.018 0.000 0.845 150 N CB 0.185 38.652 38.487 -0.034 0.000 0.976 150 N HN 0.131 nan 8.380 nan 0.000 0.475 151 G N -0.522 108.292 108.800 0.023 0.000 2.198 151 G HA2 -0.285 3.833 3.960 0.262 0.000 0.260 151 G HA3 -0.285 3.833 3.960 0.262 0.000 0.260 151 G C -0.145 174.800 174.900 0.076 0.000 1.025 151 G CA 0.535 45.672 45.100 0.062 0.000 0.769 151 G HN 0.454 nan 8.290 nan 0.000 0.507 152 T N 0.323 114.909 114.554 0.053 0.000 2.901 152 T HA 0.349 4.857 4.350 0.262 0.000 0.301 152 T C 0.502 175.361 174.700 0.266 0.000 1.012 152 T CA 0.276 62.425 62.100 0.083 0.000 1.135 152 T CB 1.573 70.423 68.868 -0.030 0.000 0.936 152 T HN 0.432 nan 8.240 nan 0.000 0.539 153 E N 3.306 123.635 120.200 0.215 0.000 2.129 153 E HA 0.390 4.897 4.350 0.262 0.000 0.283 153 E C -0.862 175.911 176.600 0.287 0.000 1.080 153 E CA -0.553 55.981 56.400 0.224 0.000 0.867 153 E CB 0.145 29.912 29.700 0.111 0.000 1.056 153 E HN 0.584 nan 8.360 nan 0.000 0.404 154 F N 1.290 121.255 119.950 0.024 0.000 2.613 154 F HA 0.642 5.327 4.527 0.262 0.000 0.310 154 F C -1.105 174.711 175.800 0.026 0.000 1.085 154 F CA -1.070 56.938 58.000 0.014 0.000 0.945 154 F CB 1.467 40.447 39.000 -0.034 0.000 1.298 154 F HN 0.182 nan 8.300 nan 0.000 0.455 155 S N 1.364 117.072 115.700 0.013 0.000 2.557 155 S HA 0.798 5.425 4.470 0.262 0.000 0.291 155 S C -1.502 173.123 174.600 0.042 0.000 1.116 155 S CA -0.721 57.434 58.200 -0.075 0.000 0.992 155 S CB 1.486 64.655 63.200 -0.053 0.000 1.028 155 S HN 0.747 nan 8.310 nan 0.000 0.484 156 V N 3.609 123.520 119.914 -0.004 0.000 2.398 156 V HA 0.649 4.926 4.120 0.262 0.000 0.286 156 V C -0.115 175.997 176.094 0.030 0.000 1.026 156 V CA -0.609 61.710 62.300 0.032 0.000 0.868 156 V CB 1.231 33.040 31.823 -0.024 0.000 0.982 156 V HN 1.046 nan 8.190 nan 0.000 0.443 157 K N 3.860 124.279 120.400 0.031 0.000 2.426 157 K HA 0.897 5.374 4.320 0.262 0.000 0.251 157 K C -1.310 175.270 176.600 -0.033 0.000 0.941 157 K CA -0.840 55.442 56.287 -0.009 0.000 0.808 157 K CB 2.632 35.119 32.500 -0.022 0.000 1.265 157 K HN 0.488 nan 8.250 nan 0.000 0.432 158 V N -1.303 118.556 119.914 -0.091 0.000 2.735 158 V HA 0.747 5.024 4.120 0.262 0.000 0.310 158 V C -0.626 175.285 176.094 -0.305 0.000 1.061 158 V CA -0.524 61.627 62.300 -0.249 0.000 0.913 158 V CB 1.387 33.033 31.823 -0.294 0.000 1.005 158 V HN 1.002 nan 8.190 nan 0.000 0.428 159 S N 4.174 119.628 115.700 -0.410 0.000 2.566 159 S HA 0.923 5.550 4.470 0.262 0.000 0.298 159 S C -1.052 173.284 174.600 -0.439 0.000 1.083 159 S CA -0.797 57.214 58.200 -0.314 0.000 0.978 159 S CB 1.915 65.011 63.200 -0.174 0.000 1.073 159 S HN 1.616 nan 8.310 nan 0.000 0.491 160 L N 2.196 123.275 121.223 -0.240 0.000 2.482 160 L HA 0.741 5.239 4.340 0.262 0.000 0.269 160 L C -1.791 175.070 176.870 -0.015 0.000 0.967 160 L CA -0.640 54.127 54.840 -0.121 0.000 0.851 160 L CB 1.578 43.626 42.059 -0.019 0.000 1.242 160 L HN 0.911 nan 8.230 nan 0.000 0.404 161 L N 1.287 122.526 121.223 0.026 0.000 2.370 161 L HA 0.756 5.254 4.340 0.262 0.000 0.266 161 L C -0.710 176.234 176.870 0.124 0.000 1.002 161 L CA -0.467 54.417 54.840 0.074 0.000 0.818 161 L CB 2.013 44.103 42.059 0.053 0.000 1.325 161 L HN 0.562 nan 8.230 nan 0.000 0.418 162 E N 2.805 123.110 120.200 0.175 0.000 2.129 162 E HA 0.502 5.009 4.350 0.262 0.000 0.268 162 E C -1.054 175.720 176.600 0.290 0.000 0.900 162 E CA -0.549 55.972 56.400 0.202 0.000 0.755 162 E CB 1.835 31.619 29.700 0.139 0.000 1.117 162 E HN 0.629 nan 8.360 nan 0.000 0.410 163 I N 4.190 124.919 120.570 0.265 0.000 2.379 163 I HA 0.110 4.437 4.170 0.262 0.000 0.290 163 I C -0.551 175.728 176.117 0.270 0.000 1.063 163 I CA -0.126 61.338 61.300 0.274 0.000 1.351 163 I CB 0.027 38.202 38.000 0.292 0.000 1.410 163 I HN 0.481 nan 8.210 nan 0.000 0.505 164 Y N 7.671 128.084 120.300 0.188 0.000 2.329 164 Y HA 0.260 4.967 4.550 0.262 0.000 0.328 164 Y C 0.582 176.555 175.900 0.121 0.000 0.992 164 Y CA -0.663 57.486 58.100 0.081 0.000 1.151 164 Y CB 0.792 39.236 38.460 -0.027 0.000 1.150 164 Y HN 0.674 nan 8.280 nan 0.000 0.450 165 N N 4.411 122.807 118.700 -0.507 0.000 2.776 165 N HA -0.241 4.656 4.740 0.262 0.000 0.249 165 N C -0.234 175.188 175.510 -0.147 0.000 1.111 165 N CA 1.733 54.518 53.050 -0.442 0.000 0.711 165 N CB -0.894 37.189 38.487 -0.673 0.000 1.065 165 N HN 1.074 nan 8.380 nan 0.000 0.556 166 E N -2.300 117.871 120.200 -0.049 0.000 3.070 166 E HA -0.266 4.241 4.350 0.262 0.000 0.285 166 E C -0.569 176.031 176.600 0.000 0.000 0.972 166 E CA 1.159 57.560 56.400 0.001 0.000 0.915 166 E CB -0.802 28.889 29.700 -0.016 0.000 1.466 166 E HN 0.572 nan 8.360 nan 0.000 0.432 167 E N -0.201 120.030 120.200 0.050 0.000 2.244 167 E HA 0.505 5.012 4.350 0.262 0.000 0.266 167 E C -1.005 175.556 176.600 -0.064 0.000 0.914 167 E CA -0.740 55.639 56.400 -0.035 0.000 0.794 167 E CB 1.132 30.828 29.700 -0.006 0.000 1.210 167 E HN -0.044 nan 8.360 nan 0.000 0.414 168 L N 2.969 123.992 121.223 -0.333 0.000 2.309 168 L HA 0.526 5.023 4.340 0.262 0.000 0.282 168 L C -1.094 175.444 176.870 -0.553 0.000 1.036 168 L CA -0.075 54.624 54.840 -0.234 0.000 0.806 168 L CB 0.378 42.342 42.059 -0.158 0.000 1.220 168 L HN 0.472 nan 8.230 nan 0.000 0.429 169 F N 1.012 120.979 119.950 0.029 0.000 2.547 169 F HA 0.318 5.001 4.527 0.261 0.000 0.316 169 F C -0.041 175.763 175.800 0.007 0.000 1.121 169 F CA -1.054 56.956 58.000 0.017 0.000 0.911 169 F CB 1.782 40.795 39.000 0.021 0.000 1.179 169 F HN 0.323 nan 8.300 nan 0.000 0.443 170 D N 3.577 124.064 120.400 0.146 0.000 2.347 170 D HA 0.293 5.090 4.640 0.262 0.000 0.235 170 D C 0.345 176.690 176.300 0.075 0.000 1.149 170 D CA 0.094 54.138 54.000 0.074 0.000 0.850 170 D CB 1.057 41.875 40.800 0.030 0.000 1.061 170 D HN 0.572 nan 8.370 nan 0.000 0.487 171 L N 3.328 124.583 121.223 0.054 0.000 2.607 171 L HA 0.088 4.586 4.340 0.262 0.000 0.228 171 L C 1.058 177.935 176.870 0.013 0.000 1.123 171 L CA 0.027 54.889 54.840 0.037 0.000 0.890 171 L CB 0.295 42.379 42.059 0.041 0.000 1.103 171 L HN 0.339 nan 8.230 nan 0.000 0.468 172 L N -0.955 120.267 121.223 -0.002 0.000 2.766 172 L HA 0.227 4.724 4.340 0.262 0.000 0.242 172 L C 0.546 177.408 176.870 -0.013 0.000 1.136 172 L CA 0.291 55.121 54.840 -0.017 0.000 0.933 172 L CB -0.268 41.762 42.059 -0.047 0.000 1.241 172 L HN 0.078 nan 8.230 nan 0.000 0.522 173 N N 0.830 119.530 118.700 -0.001 0.000 2.411 173 N HA 0.124 5.021 4.740 0.262 0.000 0.259 173 N C -1.801 173.711 175.510 0.004 0.000 1.103 173 N CA -1.295 51.757 53.050 0.002 0.000 0.954 173 N CB 1.828 40.321 38.487 0.009 0.000 1.085 173 N HN -0.046 nan 8.380 nan 0.000 0.485 174 P HA -0.024 nan 4.420 nan 0.000 0.217 174 P C 0.708 178.010 177.300 0.003 0.000 1.154 174 P CA 1.069 64.169 63.100 0.000 0.000 0.841 174 P CB 0.200 31.900 31.700 -0.000 0.000 0.788 175 S N -2.311 113.392 115.700 0.005 0.000 2.577 175 S HA 0.298 4.925 4.470 0.262 0.000 0.219 175 S C 2.011 176.617 174.600 0.010 0.000 0.962 175 S CA 0.442 58.646 58.200 0.006 0.000 0.921 175 S CB -1.133 62.070 63.200 0.005 0.000 0.789 175 S HN 0.131 nan 8.310 nan 0.000 0.497 176 S N 1.710 117.419 115.700 0.014 0.000 2.344 176 S HA 0.332 4.960 4.470 0.262 0.000 0.217 176 S C 1.009 175.626 174.600 0.028 0.000 1.033 176 S CA 1.518 59.732 58.200 0.022 0.000 1.017 176 S CB -1.258 61.959 63.200 0.029 0.000 0.941 176 S HN 1.633 nan 8.310 nan 0.000 0.430 177 D N -3.321 117.097 120.400 0.030 0.000 10.673 177 D HA 0.397 5.194 4.640 0.262 0.000 0.311 177 D C 0.622 176.958 176.300 0.060 0.000 3.130 177 D CA 0.361 54.382 54.000 0.034 0.000 2.816 177 D CB -1.484 39.337 40.800 0.034 0.000 1.212 177 D HN 1.518 nan 8.370 nan 0.000 0.940 178 V N 0.195 120.133 119.914 0.039 0.000 2.626 178 V HA 0.186 4.463 4.120 0.262 0.000 0.252 178 V C 2.779 178.944 176.094 0.119 0.000 1.067 178 V CA 3.641 65.963 62.300 0.036 0.000 1.081 178 V CB -0.562 31.227 31.823 -0.056 0.000 0.686 178 V HN 1.891 nan 8.190 nan 0.000 0.468 179 S N -0.876 114.899 115.700 0.123 0.000 2.496 179 S HA 0.017 4.644 4.470 0.262 0.000 0.224 179 S C 0.946 175.712 174.600 0.276 0.000 0.996 179 S CA 0.555 58.871 58.200 0.193 0.000 0.927 179 S CB -0.164 63.093 63.200 0.095 0.000 0.774 179 S HN 0.795 nan 8.310 nan 0.000 0.524 180 E N 1.434 121.747 120.200 0.189 0.000 2.324 180 E HA 0.232 4.739 4.350 0.262 0.000 0.271 180 E C -0.670 175.899 176.600 -0.051 0.000 1.028 180 E CA -0.423 56.023 56.400 0.076 0.000 0.890 180 E CB 0.473 30.197 29.700 0.039 0.000 1.004 180 E HN 0.272 nan 8.360 nan 0.000 0.431 181 R N 3.102 123.471 120.500 -0.218 0.000 2.486 181 R HA 0.424 4.922 4.340 0.262 0.000 0.286 181 R C -0.551 175.575 176.300 -0.290 0.000 0.999 181 R CA -0.416 55.381 56.100 -0.505 0.000 0.993 181 R CB 0.938 30.947 30.300 -0.485 0.000 1.084 181 R HN 0.472 nan 8.270 nan 0.000 0.487 182 L N 2.289 123.329 121.223 -0.305 0.000 2.379 182 L HA 0.382 4.880 4.340 0.262 0.000 0.269 182 L C 0.147 176.897 176.870 -0.200 0.000 1.084 182 L CA -0.664 54.067 54.840 -0.182 0.000 0.802 182 L CB 1.328 43.308 42.059 -0.131 0.000 1.175 182 L HN 0.426 nan 8.230 nan 0.000 0.448 183 Q N 2.283 121.972 119.800 -0.184 0.000 2.235 183 Q HA 0.587 5.084 4.340 0.262 0.000 0.256 183 Q C -0.796 174.934 176.000 -0.450 0.000 0.951 183 Q CA -0.418 55.181 55.803 -0.339 0.000 0.890 183 Q CB 2.777 31.304 28.738 -0.351 0.000 1.279 183 Q HN 0.489 nan 8.270 nan 0.000 0.444 184 M N 2.629 121.861 119.600 -0.613 0.000 2.326 184 M HA 0.540 5.177 4.480 0.262 0.000 0.306 184 M C -1.936 173.960 176.300 -0.673 0.000 1.054 184 M CA -0.449 54.575 55.300 -0.462 0.000 0.922 184 M CB 1.024 33.492 32.600 -0.219 0.000 1.632 184 M HN 0.582 nan 8.290 nan 0.000 0.436 185 F N 0.726 120.668 119.950 -0.014 0.000 2.598 185 F HA 0.527 5.212 4.527 0.263 0.000 0.327 185 F C 0.051 175.846 175.800 -0.009 0.000 1.057 185 F CA -0.824 57.170 58.000 -0.010 0.000 0.957 185 F CB 0.925 39.918 39.000 -0.011 0.000 1.278 185 F HN 0.438 nan 8.300 nan 0.000 0.484 186 D N 0.378 120.892 120.400 0.190 0.000 2.372 186 D HA 0.069 4.867 4.640 0.262 0.000 0.243 186 D C -0.777 175.579 176.300 0.095 0.000 1.121 186 D CA 0.087 54.148 54.000 0.102 0.000 0.898 186 D CB 0.741 41.585 40.800 0.072 0.000 1.202 186 D HN 0.356 nan 8.370 nan 0.000 0.428 187 D N 1.419 121.851 120.400 0.053 0.000 2.339 187 D HA 0.234 5.031 4.640 0.262 0.000 0.241 187 D C -2.406 173.904 176.300 0.017 0.000 1.183 187 D CA -1.804 52.215 54.000 0.033 0.000 0.859 187 D CB 0.718 41.530 40.800 0.019 0.000 1.067 187 D HN -0.052 nan 8.370 nan 0.000 0.484 188 P HA 0.262 nan 4.420 nan 0.000 0.271 188 P C 0.315 177.613 177.300 -0.002 0.000 1.218 188 P CA 0.376 63.476 63.100 0.000 0.000 0.780 188 P CB 0.750 32.444 31.700 -0.010 0.000 0.901 189 R N 0.431 120.930 120.500 -0.003 0.000 3.584 189 R HA -0.205 4.293 4.340 0.262 0.000 0.488 189 R C 0.212 176.510 176.300 -0.003 0.000 0.869 189 R CA 1.293 57.391 56.100 -0.003 0.000 1.325 189 R CB -2.900 27.397 30.300 -0.004 0.000 2.015 189 R HN 0.811 nan 8.270 nan 0.000 0.489 190 N N -1.682 117.016 118.700 -0.003 0.000 3.506 190 N HA 0.336 5.233 4.740 0.262 0.000 0.174 190 N C -0.334 175.170 175.510 -0.009 0.000 1.488 190 N CA 0.555 53.601 53.050 -0.008 0.000 0.834 190 N CB 0.512 38.993 38.487 -0.011 0.000 1.677 190 N HN 1.031 nan 8.380 nan 0.000 0.654 191 K N 1.374 121.771 120.400 -0.006 0.000 2.559 191 K HA 0.090 4.567 4.320 0.262 0.000 0.279 191 K C 1.117 177.697 176.600 -0.033 0.000 0.967 191 K CA 1.125 57.406 56.287 -0.009 0.000 1.000 191 K CB 0.043 32.543 32.500 -0.000 0.000 0.890 191 K HN 0.760 nan 8.250 nan 0.000 0.501 192 R N -1.375 119.089 120.500 -0.059 0.000 2.983 192 R HA -0.130 4.367 4.340 0.262 0.000 0.416 192 R C 0.852 177.082 176.300 -0.116 0.000 0.410 192 R CA 1.307 57.332 56.100 -0.125 0.000 1.434 192 R CB -1.688 28.545 30.300 -0.112 0.000 1.951 192 R HN 1.196 nan 8.270 nan 0.000 0.289 193 G N 0.462 109.226 108.800 -0.059 0.000 2.537 193 G HA2 0.658 4.775 3.960 0.262 0.000 0.323 193 G HA3 0.658 4.775 3.960 0.262 0.000 0.323 193 G C -0.303 174.590 174.900 -0.012 0.000 1.207 193 G CA 0.104 45.181 45.100 -0.038 0.000 0.976 193 G HN 0.290 nan 8.290 nan 0.000 0.487 194 V N -2.309 117.606 119.914 0.002 0.000 3.130 194 V HA 0.722 4.999 4.120 0.262 0.000 0.310 194 V C -1.009 175.113 176.094 0.047 0.000 1.158 194 V CA -1.279 61.038 62.300 0.028 0.000 1.029 194 V CB 2.104 33.934 31.823 0.011 0.000 1.057 194 V HN 0.565 nan 8.190 nan 0.000 0.436 195 I N 2.723 123.351 120.570 0.096 0.000 2.389 195 I HA 0.482 4.809 4.170 0.262 0.000 0.288 195 I C -0.315 175.873 176.117 0.119 0.000 0.999 195 I CA -0.597 60.775 61.300 0.120 0.000 1.129 195 I CB 1.515 39.616 38.000 0.169 0.000 1.288 195 I HN 0.617 nan 8.210 nan 0.000 0.444 196 I N 6.177 126.781 120.570 0.058 0.000 2.268 196 I HA 0.148 4.475 4.170 0.262 0.000 0.290 196 I C 0.937 177.084 176.117 0.049 0.000 1.125 196 I CA -0.556 60.755 61.300 0.018 0.000 1.236 196 I CB 0.093 38.085 38.000 -0.013 0.000 1.469 196 I HN 0.477 nan 8.210 nan 0.000 0.512 197 K N 5.333 125.804 120.400 0.118 0.000 2.473 197 K HA -0.037 4.440 4.320 0.262 0.000 0.277 197 K C 1.135 177.772 176.600 0.061 0.000 1.052 197 K CA 1.196 57.569 56.287 0.144 0.000 1.114 197 K CB 0.171 32.852 32.500 0.302 0.000 0.869 197 K HN 0.907 nan 8.250 nan 0.000 0.481 198 G N 3.274 112.099 108.800 0.042 0.000 2.143 198 G HA2 -0.273 3.845 3.960 0.262 0.000 0.249 198 G HA3 -0.273 3.845 3.960 0.262 0.000 0.249 198 G C -0.104 174.799 174.900 0.004 0.000 0.981 198 G CA 0.159 45.270 45.100 0.019 0.000 0.665 198 G HN 0.611 nan 8.290 nan 0.000 0.528 199 L N 1.233 122.456 121.223 0.001 0.000 2.477 199 L HA 0.585 5.083 4.340 0.262 0.000 0.272 199 L C 0.694 177.553 176.870 -0.019 0.000 1.157 199 L CA -0.404 54.429 54.840 -0.012 0.000 0.889 199 L CB 0.653 42.703 42.059 -0.017 0.000 1.158 199 L HN 0.280 nan 8.230 nan 0.000 0.473 200 E N 4.206 124.393 120.200 -0.023 0.000 2.366 200 E HA 0.055 4.562 4.350 0.262 0.000 0.266 200 E C -0.835 175.735 176.600 -0.050 0.000 1.015 200 E CA 0.603 56.985 56.400 -0.029 0.000 0.906 200 E CB 0.336 30.020 29.700 -0.025 0.000 0.979 200 E HN 0.570 nan 8.360 nan 0.000 0.443 201 E N 5.289 125.462 120.200 -0.046 0.000 2.256 201 E HA 0.188 4.696 4.350 0.262 0.000 0.243 201 E C -0.367 176.198 176.600 -0.059 0.000 0.925 201 E CA -0.599 55.765 56.400 -0.061 0.000 0.748 201 E CB 0.651 30.324 29.700 -0.046 0.000 1.206 201 E HN 0.469 nan 8.360 nan 0.000 0.428 202 I N 2.204 122.732 120.570 -0.071 0.000 2.588 202 I HA 0.039 4.366 4.170 0.262 0.000 0.283 202 I C 0.773 176.836 176.117 -0.090 0.000 1.119 202 I CA 0.163 61.423 61.300 -0.066 0.000 1.419 202 I CB 0.680 38.647 38.000 -0.055 0.000 1.394 202 I HN 0.278 nan 8.210 nan 0.000 0.562 203 T N 6.167 120.634 114.554 -0.145 0.000 2.749 203 T HA 0.291 4.798 4.350 0.262 0.000 0.295 203 T C 0.282 174.768 174.700 -0.356 0.000 0.936 203 T CA -0.396 61.544 62.100 -0.265 0.000 1.060 203 T CB 0.920 69.555 68.868 -0.388 0.000 0.904 203 T HN 0.293 nan 8.240 nan 0.000 0.500 204 V N 5.351 125.183 119.914 -0.137 0.000 2.322 204 V HA 0.134 4.411 4.120 0.262 0.000 0.258 204 V C 0.884 177.037 176.094 0.098 0.000 1.074 204 V CA -0.350 61.971 62.300 0.034 0.000 0.909 204 V CB -0.305 31.698 31.823 0.300 0.000 1.090 204 V HN 0.951 nan 8.190 nan 0.000 0.486 205 H N 3.016 122.164 119.070 0.131 0.000 2.462 205 H HA 0.027 4.740 4.556 0.263 0.000 0.292 205 H C 0.850 176.235 175.328 0.095 0.000 1.049 205 H CA 1.258 57.360 56.048 0.089 0.000 1.334 205 H CB 0.224 30.002 29.762 0.027 0.000 1.404 205 H HN 0.842 nan 8.280 nan 0.000 0.544 206 N N -1.496 117.229 118.700 0.041 0.000 3.046 206 N HA 0.015 4.912 4.740 0.262 0.000 0.243 206 N C -0.071 174.980 175.510 -0.765 0.000 1.452 206 N CA -0.945 51.914 53.050 -0.318 0.000 0.882 206 N CB 1.001 39.439 38.487 -0.080 0.000 1.425 206 N HN 0.023 nan 8.380 nan 0.000 0.517 207 K N -1.073 118.724 120.400 -1.005 0.000 2.519 207 K HA -0.065 4.413 4.320 0.262 0.000 0.196 207 K C -0.497 176.142 176.600 0.064 0.000 1.041 207 K CA 1.194 57.170 56.287 -0.518 0.000 0.954 207 K CB -0.197 32.233 32.500 -0.115 0.000 0.774 207 K HN 0.508 nan 8.250 nan 0.000 0.480 208 D N 1.248 121.650 120.400 0.003 0.000 2.339 208 D HA -0.012 4.785 4.640 0.262 0.000 0.217 208 D C 1.045 177.393 176.300 0.080 0.000 1.050 208 D CA 0.402 54.475 54.000 0.122 0.000 0.856 208 D CB 0.451 41.295 40.800 0.073 0.000 0.922 208 D HN 0.445 nan 8.370 nan 0.000 0.518 209 E N 0.441 120.648 120.200 0.012 0.000 2.216 209 E HA -0.058 4.450 4.350 0.262 0.000 0.192 209 E C 2.307 178.890 176.600 -0.029 0.000 0.973 209 E CA 0.060 56.468 56.400 0.012 0.000 0.851 209 E CB 0.515 30.234 29.700 0.032 0.000 0.804 209 E HN 0.052 nan 8.360 nan 0.000 0.477 210 V N 0.561 120.438 119.914 -0.062 0.000 2.324 210 V HA -0.325 3.953 4.120 0.262 0.000 0.250 210 V C 2.004 177.904 176.094 -0.324 0.000 1.060 210 V CA 1.907 64.120 62.300 -0.145 0.000 1.042 210 V CB -0.637 31.116 31.823 -0.118 0.000 0.650 210 V HN 0.324 nan 8.190 nan 0.000 0.450 211 Y N 1.512 121.447 120.300 -0.609 0.000 2.200 211 Y HA -0.218 4.489 4.550 0.262 0.000 0.290 211 Y C 2.881 178.604 175.900 -0.295 0.000 1.137 211 Y CA 2.529 60.242 58.100 -0.645 0.000 1.163 211 Y CB -0.212 37.773 38.460 -0.791 0.000 0.988 211 Y HN 0.581 nan 8.280 nan 0.000 0.518 212 Q N 0.137 119.857 119.800 -0.135 0.000 2.124 212 Q HA -0.198 4.299 4.340 0.262 0.000 0.202 212 Q C 2.039 177.950 176.000 -0.149 0.000 0.977 212 Q CA 2.187 57.920 55.803 -0.117 0.000 0.850 212 Q CB -0.633 28.093 28.738 -0.020 0.000 0.901 212 Q HN 0.622 nan 8.270 nan 0.000 0.429 213 I N 1.049 121.544 120.570 -0.124 0.000 2.179 213 I HA -0.289 4.039 4.170 0.262 0.000 0.242 213 I C 2.447 178.504 176.117 -0.101 0.000 1.088 213 I CA 1.084 62.337 61.300 -0.077 0.000 1.357 213 I CB -0.228 37.759 38.000 -0.022 0.000 1.051 213 I HN 0.196 nan 8.210 nan 0.000 0.409 214 L N 0.101 121.206 121.223 -0.196 0.000 2.056 214 L HA -0.191 4.307 4.340 0.262 0.000 0.207 214 L C 2.517 179.232 176.870 -0.260 0.000 1.078 214 L CA 1.334 56.044 54.840 -0.217 0.000 0.749 214 L CB -0.658 41.187 42.059 -0.356 0.000 0.901 214 L HN 0.252 nan 8.230 nan 0.000 0.433 215 E N 0.509 120.479 120.200 -0.383 0.000 2.038 215 E HA -0.259 4.248 4.350 0.262 0.000 0.195 215 E C 2.201 178.705 176.600 -0.159 0.000 1.000 215 E CA 1.459 57.674 56.400 -0.308 0.000 0.803 215 E CB -0.043 29.460 29.700 -0.329 0.000 0.750 215 E HN 0.463 nan 8.360 nan 0.000 0.448 216 K N -0.031 120.296 120.400 -0.121 0.000 2.032 216 K HA -0.133 4.344 4.320 0.262 0.000 0.209 216 K C 2.319 178.889 176.600 -0.050 0.000 1.048 216 K CA 1.216 57.462 56.287 -0.069 0.000 0.927 216 K CB -0.422 32.048 32.500 -0.050 0.000 0.712 216 K HN 0.161 nan 8.250 nan 0.000 0.441 217 G N 1.394 110.171 108.800 -0.039 0.000 2.440 217 G HA2 -0.292 3.825 3.960 0.262 0.000 0.218 217 G HA3 -0.292 3.825 3.960 0.262 0.000 0.218 217 G C 1.664 176.554 174.900 -0.017 0.000 1.154 217 G CA 1.080 46.178 45.100 -0.004 0.000 0.767 217 G HN 0.379 nan 8.290 nan 0.000 0.552 218 A N 0.891 123.683 122.820 -0.047 0.000 1.969 218 A HA 0.360 4.838 4.320 0.262 0.000 0.218 218 A C 2.765 180.320 177.584 -0.048 0.000 1.169 218 A CA 2.028 54.034 52.037 -0.052 0.000 0.635 218 A CB -0.578 18.373 19.000 -0.081 0.000 0.810 218 A HN 0.732 nan 8.150 nan 0.000 0.445 219 A N -0.111 122.677 122.820 -0.053 0.000 1.898 219 A HA -0.122 4.355 4.320 0.262 0.000 0.216 219 A C 2.095 179.656 177.584 -0.039 0.000 1.181 219 A CA 1.928 53.939 52.037 -0.044 0.000 0.620 219 A CB -0.385 18.589 19.000 -0.044 0.000 0.819 219 A HN 0.489 nan 8.150 nan 0.000 0.442 220 K N -0.545 119.835 120.400 -0.034 0.000 2.288 220 K HA -0.042 4.436 4.320 0.262 0.000 0.201 220 K C 2.213 178.785 176.600 -0.046 0.000 1.048 220 K CA 0.932 57.200 56.287 -0.032 0.000 0.956 220 K CB -0.125 32.365 32.500 -0.017 0.000 0.746 220 K HN 0.421 nan 8.250 nan 0.000 0.461 221 R N -0.263 120.212 120.500 -0.043 0.000 2.075 221 R HA -0.092 4.405 4.340 0.262 0.000 0.232 221 R C 1.600 177.853 176.300 -0.077 0.000 1.126 221 R CA 1.965 58.030 56.100 -0.058 0.000 0.963 221 R CB -0.249 30.031 30.300 -0.034 0.000 0.858 221 R HN 0.186 nan 8.270 nan 0.000 0.435 222 T N -0.088 114.432 114.554 -0.057 0.000 2.788 222 T HA -0.095 4.412 4.350 0.262 0.000 0.268 222 T C 1.677 176.338 174.700 -0.065 0.000 1.044 222 T CA 1.814 63.884 62.100 -0.051 0.000 1.139 222 T CB -0.240 68.607 68.868 -0.035 0.000 0.867 222 T HN 0.352 nan 8.240 nan 0.000 0.454 223 T N 1.921 116.434 114.554 -0.068 0.000 2.777 223 T HA 0.031 4.539 4.350 0.262 0.000 0.266 223 T C 2.435 177.066 174.700 -0.116 0.000 1.040 223 T CA 1.056 63.112 62.100 -0.073 0.000 1.141 223 T CB -0.496 68.340 68.868 -0.054 0.000 0.868 223 T HN 0.428 nan 8.240 nan 0.000 0.444 224 A N 1.421 124.148 122.820 -0.155 0.000 1.933 224 A HA 0.140 4.617 4.320 0.262 0.000 0.218 224 A C 2.604 179.991 177.584 -0.328 0.000 1.175 224 A CA 1.842 53.725 52.037 -0.258 0.000 0.628 224 A CB -1.029 17.779 19.000 -0.320 0.000 0.814 224 A HN 0.505 nan 8.150 nan 0.000 0.444 225 A N -1.002 121.654 122.820 -0.272 0.000 1.855 225 A HA -0.054 4.423 4.320 0.262 0.000 0.215 225 A C 2.312 179.768 177.584 -0.213 0.000 1.191 225 A CA 2.216 54.078 52.037 -0.292 0.000 0.613 225 A CB -1.329 17.611 19.000 -0.100 0.000 0.829 225 A HN 0.416 nan 8.150 nan 0.000 0.442 226 T N 0.559 115.049 114.554 -0.107 0.000 2.720 226 T HA -0.106 4.401 4.350 0.262 0.000 0.268 226 T C 1.770 176.418 174.700 -0.086 0.000 1.037 226 T CA 1.688 63.753 62.100 -0.058 0.000 1.144 226 T CB -0.341 68.504 68.868 -0.039 0.000 0.864 226 T HN 0.375 nan 8.240 nan 0.000 0.444 227 L N -0.379 120.772 121.223 -0.120 0.000 2.187 227 L HA 0.262 4.759 4.340 0.262 0.000 0.197 227 L C 2.396 179.181 176.870 -0.142 0.000 1.090 227 L CA 0.710 55.487 54.840 -0.105 0.000 0.781 227 L CB -0.432 41.577 42.059 -0.084 0.000 0.956 227 L HN 0.160 nan 8.230 nan 0.000 0.463 228 M N 0.309 119.783 119.600 -0.209 0.000 2.659 228 M HA 0.046 4.683 4.480 0.262 0.000 0.243 228 M C -0.065 176.036 176.300 -0.332 0.000 1.111 228 M CA 0.178 55.338 55.300 -0.233 0.000 1.070 228 M CB -0.220 32.203 32.600 -0.294 0.000 1.525 228 M HN 0.269 nan 8.290 nan 0.000 0.517 229 N N -0.001 118.444 118.700 -0.425 0.000 2.708 229 N HA -0.158 4.740 4.740 0.262 0.000 0.251 229 N C -0.140 174.653 175.510 -1.195 0.000 1.123 229 N CA 1.049 53.653 53.050 -0.742 0.000 0.739 229 N CB -1.469 36.766 38.487 -0.420 0.000 1.113 229 N HN 0.527 nan 8.380 nan 0.000 0.561 230 A N 0.365 122.555 122.820 -1.050 0.000 2.915 230 A HA 0.346 4.823 4.320 0.262 0.000 0.292 230 A C -0.307 176.716 177.584 -0.934 0.000 1.632 230 A CA -0.297 50.859 52.037 -1.468 0.000 1.337 230 A CB -0.571 17.633 19.000 -1.328 0.000 1.111 230 A HN 0.208 nan 8.150 nan 0.000 0.569 231 Y N 1.176 121.187 120.300 -0.480 0.000 2.442 231 Y HA 0.109 4.816 4.550 0.261 0.000 0.330 231 Y C 1.891 177.676 175.900 -0.192 0.000 1.129 231 Y CA 0.069 58.025 58.100 -0.241 0.000 1.365 231 Y CB 0.478 38.863 38.460 -0.126 0.000 1.233 231 Y HN 0.748 nan 8.280 nan 0.000 0.529 232 S N -0.383 115.326 115.700 0.015 0.000 2.440 232 S HA -0.246 4.381 4.470 0.262 0.000 0.238 232 S C 2.193 176.807 174.600 0.023 0.000 1.010 232 S CA 1.158 59.357 58.200 -0.001 0.000 0.972 232 S CB -0.514 62.687 63.200 0.001 0.000 0.774 232 S HN 0.707 nan 8.310 nan 0.000 0.501 233 S N 2.336 118.063 115.700 0.045 0.000 2.400 233 S HA -0.069 4.558 4.470 0.262 0.000 0.232 233 S C 1.489 176.105 174.600 0.027 0.000 1.025 233 S CA 0.750 58.963 58.200 0.022 0.000 0.993 233 S CB -0.279 62.924 63.200 0.004 0.000 0.808 233 S HN 0.758 nan 8.310 nan 0.000 0.478 234 R N 1.009 121.556 120.500 0.080 0.000 2.652 234 R HA 0.297 4.795 4.340 0.262 0.000 0.372 234 R C -0.335 176.018 176.300 0.088 0.000 1.104 234 R CA 0.060 56.214 56.100 0.090 0.000 1.072 234 R CB 0.838 31.264 30.300 0.211 0.000 1.367 234 R HN 0.389 nan 8.270 nan 0.000 0.577 235 S N -0.488 115.219 115.700 0.012 0.000 2.569 235 S HA 0.423 5.051 4.470 0.262 0.000 0.280 235 S C -0.701 173.842 174.600 -0.095 0.000 1.111 235 S CA -1.060 57.127 58.200 -0.021 0.000 0.887 235 S CB 1.637 64.897 63.200 0.100 0.000 1.095 235 S HN 0.108 nan 8.310 nan 0.000 0.476 236 H N 1.099 120.251 119.070 0.136 0.000 2.502 236 H HA 0.573 5.286 4.556 0.261 0.000 0.327 236 H C -0.270 175.130 175.328 0.119 0.000 1.099 236 H CA -0.258 55.864 56.048 0.124 0.000 1.323 236 H CB 1.515 31.359 29.762 0.137 0.000 1.450 236 H HN 0.649 nan 8.280 nan 0.000 0.502 237 S N 2.742 118.579 115.700 0.229 0.000 2.433 237 S HA 0.371 4.998 4.470 0.262 0.000 0.310 237 S C -0.570 174.129 174.600 0.164 0.000 1.097 237 S CA -0.751 57.551 58.200 0.169 0.000 1.103 237 S CB 0.075 63.354 63.200 0.131 0.000 0.992 237 S HN 0.350 nan 8.310 nan 0.000 0.469 238 V N 6.668 126.668 119.914 0.144 0.000 2.293 238 V HA 0.424 4.701 4.120 0.262 0.000 0.275 238 V C -0.630 175.531 176.094 0.112 0.000 1.021 238 V CA -0.697 61.669 62.300 0.109 0.000 0.815 238 V CB 0.367 32.233 31.823 0.072 0.000 1.025 238 V HN 0.869 nan 8.190 nan 0.000 0.448 239 F N 3.984 123.934 119.950 0.001 0.000 2.371 239 F HA 0.548 5.232 4.527 0.261 0.000 0.363 239 F C 0.657 176.450 175.800 -0.012 0.000 1.122 239 F CA 0.162 58.160 58.000 -0.003 0.000 1.129 239 F CB 1.002 39.999 39.000 -0.006 0.000 1.173 239 F HN 0.427 nan 8.300 nan 0.000 0.489 240 S N 5.060 120.613 115.700 -0.244 0.000 2.451 240 S HA 0.591 5.218 4.470 0.262 0.000 0.301 240 S C -0.919 173.571 174.600 -0.184 0.000 1.116 240 S CA -0.724 57.401 58.200 -0.126 0.000 1.093 240 S CB 1.766 64.900 63.200 -0.110 0.000 1.017 240 S HN 0.545 nan 8.310 nan 0.000 0.482 241 V N 4.125 124.040 119.914 0.002 0.000 2.444 241 V HA 0.636 4.913 4.120 0.262 0.000 0.294 241 V C -0.717 175.388 176.094 0.018 0.000 1.022 241 V CA -0.123 62.199 62.300 0.035 0.000 0.850 241 V CB 1.589 33.517 31.823 0.175 0.000 0.992 241 V HN 0.881 nan 8.190 nan 0.000 0.426 242 T N 8.520 123.079 114.554 0.009 0.000 2.771 242 T HA 0.649 5.156 4.350 0.262 0.000 0.281 242 T C -0.340 174.384 174.700 0.040 0.000 0.982 242 T CA -0.086 62.019 62.100 0.008 0.000 0.978 242 T CB 0.992 69.876 68.868 0.025 0.000 0.930 242 T HN 0.593 nan 8.240 nan 0.000 0.447 243 I N 2.852 123.419 120.570 -0.006 0.000 2.389 243 I HA 0.354 4.681 4.170 0.262 0.000 0.288 243 I C -0.420 175.679 176.117 -0.030 0.000 0.999 243 I CA -0.940 60.380 61.300 0.033 0.000 1.129 243 I CB 1.240 39.244 38.000 0.007 0.000 1.288 243 I HN 0.584 nan 8.210 nan 0.000 0.444 244 H N 6.647 125.737 119.070 0.034 0.000 2.552 244 H HA 0.596 5.310 4.556 0.262 0.000 0.311 244 H C -0.679 174.690 175.328 0.068 0.000 1.071 244 H CA -0.117 55.948 56.048 0.028 0.000 1.307 244 H CB 1.221 30.992 29.762 0.014 0.000 1.416 244 H HN 0.443 nan 8.280 nan 0.000 0.464 245 M N 3.078 122.741 119.600 0.104 0.000 2.197 245 M HA 0.302 4.939 4.480 0.262 0.000 0.301 245 M C -0.651 175.689 176.300 0.067 0.000 0.987 245 M CA -0.513 54.844 55.300 0.095 0.000 0.921 245 M CB 2.046 34.660 32.600 0.023 0.000 1.569 245 M HN 0.344 nan 8.290 nan 0.000 0.431 246 K N 2.403 122.855 120.400 0.086 0.000 2.235 246 K HA 0.416 4.894 4.320 0.262 0.000 0.266 246 K C -1.173 175.458 176.600 0.052 0.000 0.980 246 K CA -0.343 55.978 56.287 0.056 0.000 0.849 246 K CB 1.501 34.034 32.500 0.055 0.000 1.098 246 K HN 0.683 nan 8.250 nan 0.000 0.445 247 E N 2.804 123.020 120.200 0.028 0.000 2.199 247 E HA 0.300 4.807 4.350 0.262 0.000 0.265 247 E C -1.517 175.093 176.600 0.016 0.000 0.882 247 E CA -0.632 55.780 56.400 0.020 0.000 0.759 247 E CB 1.725 31.427 29.700 0.002 0.000 1.148 247 E HN 0.480 nan 8.360 nan 0.000 0.412 248 T N 2.997 117.563 114.554 0.019 0.000 2.879 248 T HA 0.425 4.932 4.350 0.262 0.000 0.290 248 T C -1.011 173.697 174.700 0.014 0.000 0.993 248 T CA -0.599 61.511 62.100 0.017 0.000 0.975 248 T CB 1.763 70.643 68.868 0.021 0.000 0.981 248 T HN 0.335 nan 8.240 nan 0.000 0.439 249 T N 3.230 117.790 114.554 0.011 0.000 2.879 249 T HA 0.503 5.010 4.350 0.262 0.000 0.290 249 T C 0.264 174.969 174.700 0.009 0.000 0.993 249 T CA -0.603 61.502 62.100 0.009 0.000 0.975 249 T CB 0.870 69.742 68.868 0.007 0.000 0.981 249 T HN 0.469 nan 8.240 nan 0.000 0.439 250 I N 3.097 123.673 120.570 0.009 0.000 2.618 250 I HA 0.054 4.382 4.170 0.262 0.000 0.284 250 I C 0.366 176.487 176.117 0.007 0.000 1.146 250 I CA 0.302 61.607 61.300 0.008 0.000 1.425 250 I CB 0.249 38.254 38.000 0.008 0.000 1.383 250 I HN 0.728 nan 8.210 nan 0.000 0.562 251 D N 3.851 124.255 120.400 0.006 0.000 3.012 251 D HA -0.157 4.640 4.640 0.262 0.000 0.222 251 D C 0.338 176.641 176.300 0.005 0.000 1.167 251 D CA 1.281 55.284 54.000 0.005 0.000 0.854 251 D CB -1.055 39.748 40.800 0.005 0.000 1.107 251 D HN 0.868 nan 8.370 nan 0.000 0.421 252 G N -0.972 107.831 108.800 0.005 0.000 3.302 252 G HA2 0.498 4.615 3.960 0.262 0.000 0.170 252 G HA3 0.498 4.615 3.960 0.262 0.000 0.170 252 G C -0.740 174.162 174.900 0.005 0.000 1.119 252 G CA -0.160 44.943 45.100 0.005 0.000 0.826 252 G HN 0.056 nan 8.290 nan 0.000 0.646 253 E N 0.081 120.283 120.200 0.004 0.000 2.244 253 E HA 0.493 5.000 4.350 0.262 0.000 0.266 253 E C -1.172 175.430 176.600 0.003 0.000 0.914 253 E CA -0.675 55.727 56.400 0.003 0.000 0.794 253 E CB 1.726 31.427 29.700 0.001 0.000 1.210 253 E HN 0.247 nan 8.360 nan 0.000 0.414 254 E N 3.405 123.607 120.200 0.002 0.000 2.102 254 E HA 0.302 4.809 4.350 0.262 0.000 0.263 254 E C -0.884 175.716 176.600 -0.001 0.000 0.894 254 E CA -0.492 55.910 56.400 0.003 0.000 0.746 254 E CB 0.639 30.342 29.700 0.005 0.000 1.129 254 E HN 0.416 nan 8.360 nan 0.000 0.416 255 L N 3.215 124.436 121.223 -0.003 0.000 2.325 255 L HA 0.444 4.942 4.340 0.262 0.000 0.281 255 L C -0.343 176.520 176.870 -0.011 0.000 1.004 255 L CA -0.993 53.839 54.840 -0.013 0.000 0.823 255 L CB 1.836 43.883 42.059 -0.020 0.000 1.236 255 L HN 0.085 nan 8.230 nan 0.000 0.415 256 V N 3.705 123.609 119.914 -0.017 0.000 2.328 256 V HA 0.404 4.681 4.120 0.262 0.000 0.278 256 V C -0.038 176.029 176.094 -0.046 0.000 1.021 256 V CA -0.623 61.670 62.300 -0.012 0.000 0.838 256 V CB 1.072 32.896 31.823 0.003 0.000 0.999 256 V HN 0.694 nan 8.190 nan 0.000 0.447 257 K N 5.197 125.562 120.400 -0.059 0.000 2.328 257 K HA 0.794 5.271 4.320 0.262 0.000 0.246 257 K C -1.276 175.235 176.600 -0.149 0.000 0.955 257 K CA -0.791 55.426 56.287 -0.117 0.000 0.817 257 K CB 2.929 35.353 32.500 -0.126 0.000 1.208 257 K HN 0.447 nan 8.250 nan 0.000 0.432 258 I N 1.348 121.792 120.570 -0.211 0.000 2.439 258 I HA 0.287 4.614 4.170 0.262 0.000 0.283 258 I C -0.008 175.980 176.117 -0.214 0.000 1.023 258 I CA -0.582 60.539 61.300 -0.297 0.000 1.100 258 I CB 2.013 39.763 38.000 -0.416 0.000 1.238 258 I HN 0.683 nan 8.210 nan 0.000 0.445 259 G N 4.649 113.351 108.800 -0.163 0.000 2.389 259 G HA2 0.622 4.740 3.960 0.262 0.000 0.317 259 G HA3 0.622 4.740 3.960 0.262 0.000 0.317 259 G C -1.037 173.820 174.900 -0.072 0.000 1.137 259 G CA -0.468 44.575 45.100 -0.096 0.000 0.870 259 G HN 0.519 nan 8.290 nan 0.000 0.496 260 K N 0.931 121.310 120.400 -0.035 0.000 2.482 260 K HA 0.519 4.996 4.320 0.262 0.000 0.251 260 K C -1.936 174.664 176.600 0.001 0.000 0.936 260 K CA -0.801 55.473 56.287 -0.021 0.000 0.791 260 K CB 2.028 34.510 32.500 -0.030 0.000 1.213 260 K HN 0.331 nan 8.250 nan 0.000 0.428 261 L N 4.299 125.530 121.223 0.013 0.000 2.376 261 L HA 0.491 4.988 4.340 0.262 0.000 0.275 261 L C -1.548 175.338 176.870 0.027 0.000 0.987 261 L CA -0.324 54.528 54.840 0.020 0.000 0.828 261 L CB 1.565 43.649 42.059 0.041 0.000 1.249 261 L HN 0.576 nan 8.230 nan 0.000 0.409 262 N N 6.373 125.063 118.700 -0.018 0.000 2.419 262 N HA 0.463 5.360 4.740 0.262 0.000 0.277 262 N C -1.210 174.259 175.510 -0.068 0.000 1.006 262 N CA -0.262 52.767 53.050 -0.034 0.000 0.923 262 N CB 2.126 40.560 38.487 -0.088 0.000 1.140 262 N HN 0.539 nan 8.380 nan 0.000 0.488 263 L N 2.284 123.519 121.223 0.019 0.000 2.337 263 L HA 0.385 4.882 4.340 0.262 0.000 0.269 263 L C -0.376 176.497 176.870 0.004 0.000 1.018 263 L CA -0.802 54.037 54.840 -0.002 0.000 0.876 263 L CB 1.174 43.264 42.059 0.051 0.000 1.236 263 L HN 0.090 nan 8.230 nan 0.000 0.436 264 V N 1.065 120.921 119.914 -0.097 0.000 2.406 264 V HA 0.203 4.480 4.120 0.262 0.000 0.272 264 V C -0.127 176.028 176.094 0.102 0.000 1.043 264 V CA -0.331 61.965 62.300 -0.006 0.000 0.915 264 V CB 1.597 33.366 31.823 -0.089 0.000 0.988 264 V HN 0.548 nan 8.190 nan 0.000 0.466 265 D N 5.325 125.805 120.400 0.132 0.000 2.454 265 D HA 0.371 5.168 4.640 0.262 0.000 0.225 265 D C -0.156 176.259 176.300 0.192 0.000 1.081 265 D CA -0.240 53.842 54.000 0.137 0.000 0.864 265 D CB 0.787 41.643 40.800 0.093 0.000 1.040 265 D HN 0.381 nan 8.370 nan 0.000 0.517 266 L N 1.816 123.172 121.223 0.221 0.000 2.472 266 L HA 0.425 4.922 4.340 0.262 0.000 0.260 266 L C 1.182 178.176 176.870 0.206 0.000 1.209 266 L CA -0.859 54.175 54.840 0.323 0.000 0.817 266 L CB 0.635 42.833 42.059 0.232 0.000 1.106 266 L HN 0.390 nan 8.230 nan 0.000 0.479 267 A N 1.088 124.052 122.820 0.241 0.000 2.466 267 A HA 0.376 4.853 4.320 0.262 0.000 0.238 267 A C 0.679 178.214 177.584 -0.082 0.000 1.074 267 A CA 0.103 52.119 52.037 -0.035 0.000 0.774 267 A CB -0.152 18.707 19.000 -0.235 0.000 1.015 267 A HN 0.822 nan 8.150 nan 0.000 0.498 268 G N 0.572 109.312 108.800 -0.099 0.000 2.224 268 G HA2 0.276 4.393 3.960 0.262 0.000 0.239 268 G HA3 0.276 4.393 3.960 0.262 0.000 0.239 268 G C 1.093 175.864 174.900 -0.215 0.000 1.240 268 G CA 0.419 45.428 45.100 -0.152 0.000 0.896 268 G HN 1.583 nan 8.290 nan 0.000 0.496 269 S N 0.954 116.438 115.700 -0.360 0.000 2.555 269 S HA -0.043 4.585 4.470 0.262 0.000 0.230 269 S C 1.116 175.616 174.600 -0.167 0.000 0.978 269 S CA 0.790 58.748 58.200 -0.405 0.000 0.934 269 S CB -0.163 62.593 63.200 -0.740 0.000 0.766 269 S HN 0.820 nan 8.310 nan 0.000 0.533 286 G N 0.829 109.623 108.800 -0.010 0.000 2.572 286 G HA2 -0.007 4.111 3.960 0.262 0.000 0.216 286 G HA3 -0.007 4.111 3.960 0.262 0.000 0.216 286 G C 0.866 175.773 174.900 0.012 0.000 1.133 286 G CA 1.234 46.337 45.100 0.005 0.000 0.791 286 G HN 0.453 nan 8.290 nan 0.000 0.538 287 N N 0.577 119.275 118.700 -0.004 0.000 2.416 287 N HA 0.055 4.952 4.740 0.262 0.000 0.177 287 N C 1.938 177.474 175.510 0.044 0.000 1.036 287 N CA 0.305 53.361 53.050 0.009 0.000 0.901 287 N CB 0.070 38.542 38.487 -0.024 0.000 0.976 287 N HN 0.360 nan 8.380 nan 0.000 0.444 288 I N 0.605 121.190 120.570 0.025 0.000 2.277 288 I HA -0.143 4.184 4.170 0.262 0.000 0.243 288 I C 2.098 178.272 176.117 0.096 0.000 1.094 288 I CA 0.702 62.037 61.300 0.057 0.000 1.393 288 I CB -0.230 37.763 38.000 -0.010 0.000 1.078 288 I HN 0.029 nan 8.210 nan 0.000 0.417 289 N N 0.859 119.598 118.700 0.064 0.000 2.069 289 N HA -0.274 4.624 4.740 0.262 0.000 0.191 289 N C 1.944 177.511 175.510 0.095 0.000 1.031 289 N CA 1.614 54.710 53.050 0.077 0.000 0.852 289 N CB -0.138 38.383 38.487 0.056 0.000 1.018 289 N HN 0.214 nan 8.380 nan 0.000 0.423 290 Q N 0.069 119.916 119.800 0.078 0.000 2.079 290 Q HA -0.119 4.378 4.340 0.262 0.000 0.200 290 Q C 2.027 178.080 176.000 0.090 0.000 0.974 290 Q CA 1.829 57.676 55.803 0.073 0.000 0.840 290 Q CB -0.345 28.425 28.738 0.053 0.000 0.898 290 Q HN 0.604 nan 8.270 nan 0.000 0.430 291 S N -0.213 115.556 115.700 0.116 0.000 2.383 291 S HA -0.079 4.548 4.470 0.262 0.000 0.227 291 S C 2.120 176.794 174.600 0.123 0.000 1.026 291 S CA 0.753 59.031 58.200 0.130 0.000 0.981 291 S CB -0.471 62.858 63.200 0.215 0.000 0.818 291 S HN 0.400 nan 8.310 nan 0.000 0.472 292 L N 0.395 121.721 121.223 0.173 0.000 2.109 292 L HA 0.105 4.603 4.340 0.262 0.000 0.207 292 L C 2.546 179.592 176.870 0.293 0.000 1.086 292 L CA 0.864 55.833 54.840 0.215 0.000 0.760 292 L CB -0.393 41.798 42.059 0.220 0.000 0.910 292 L HN 0.327 nan 8.230 nan 0.000 0.437 293 L N -1.222 120.132 121.223 0.218 0.000 2.109 293 L HA -0.132 4.366 4.340 0.262 0.000 0.207 293 L C 2.541 179.447 176.870 0.060 0.000 1.086 293 L CA 1.032 55.973 54.840 0.169 0.000 0.760 293 L CB -0.644 41.488 42.059 0.121 0.000 0.910 293 L HN 0.191 nan 8.230 nan 0.000 0.437 294 T N 0.377 114.961 114.554 0.050 0.000 2.746 294 T HA -0.207 4.301 4.350 0.262 0.000 0.267 294 T C 1.840 176.518 174.700 -0.036 0.000 1.039 294 T CA 1.427 63.528 62.100 0.001 0.000 1.142 294 T CB -0.242 68.638 68.868 0.019 0.000 0.866 294 T HN 0.129 nan 8.240 nan 0.000 0.444 295 L N 1.461 122.680 121.223 -0.006 0.000 2.042 295 L HA 0.055 4.553 4.340 0.262 0.000 0.210 295 L C 2.564 179.354 176.870 -0.132 0.000 1.076 295 L CA 2.103 56.905 54.840 -0.064 0.000 0.749 295 L CB -1.178 40.839 42.059 -0.071 0.000 0.893 295 L HN 0.288 nan 8.230 nan 0.000 0.432 296 G N -0.789 107.942 108.800 -0.115 0.000 2.442 296 G HA2 -0.256 3.861 3.960 0.262 0.000 0.219 296 G HA3 -0.256 3.861 3.960 0.262 0.000 0.219 296 G C 1.712 176.430 174.900 -0.304 0.000 1.141 296 G CA 0.841 45.700 45.100 -0.401 0.000 0.763 296 G HN 0.435 nan 8.290 nan 0.000 0.554 297 R N -0.267 120.113 120.500 -0.201 0.000 2.093 297 R HA 0.076 4.573 4.340 0.262 0.000 0.224 297 R C 2.625 178.795 176.300 -0.217 0.000 1.101 297 R CA 0.752 56.743 56.100 -0.183 0.000 0.979 297 R CB -0.531 29.691 30.300 -0.131 0.000 0.877 297 R HN 0.290 nan 8.270 nan 0.000 0.441 298 V N 1.931 121.706 119.914 -0.231 0.000 2.255 298 V HA -0.273 4.004 4.120 0.262 0.000 0.247 298 V C 2.404 178.367 176.094 -0.218 0.000 1.051 298 V CA 1.645 63.770 62.300 -0.291 0.000 1.018 298 V CB -0.400 31.276 31.823 -0.245 0.000 0.641 298 V HN 0.212 nan 8.190 nan 0.000 0.445 299 I N 0.251 120.711 120.570 -0.184 0.000 2.127 299 I HA -0.229 4.099 4.170 0.262 0.000 0.241 299 I C 2.588 178.618 176.117 -0.146 0.000 1.075 299 I CA 2.205 63.416 61.300 -0.148 0.000 1.334 299 I CB -1.899 35.990 38.000 -0.185 0.000 1.040 299 I HN 0.343 nan 8.210 nan 0.000 0.405 300 T N 1.535 115.981 114.554 -0.181 0.000 2.720 300 T HA -0.160 4.348 4.350 0.262 0.000 0.268 300 T C 2.041 176.663 174.700 -0.130 0.000 1.037 300 T CA 1.700 63.705 62.100 -0.159 0.000 1.144 300 T CB -0.398 68.365 68.868 -0.175 0.000 0.864 300 T HN 0.477 nan 8.240 nan 0.000 0.444 301 A N 1.040 123.771 122.820 -0.147 0.000 1.933 301 A HA 0.024 4.501 4.320 0.262 0.000 0.218 301 A C 2.308 179.828 177.584 -0.107 0.000 1.175 301 A CA 1.161 53.117 52.037 -0.136 0.000 0.628 301 A CB -0.773 18.107 19.000 -0.201 0.000 0.814 301 A HN 0.486 nan 8.150 nan 0.000 0.444 302 L N -0.890 120.271 121.223 -0.104 0.000 2.056 302 L HA -0.130 4.368 4.340 0.262 0.000 0.207 302 L C 2.530 179.374 176.870 -0.042 0.000 1.078 302 L CA 0.906 55.713 54.840 -0.055 0.000 0.749 302 L CB -0.567 41.477 42.059 -0.025 0.000 0.901 302 L HN 0.236 nan 8.230 nan 0.000 0.433 303 V N -0.364 119.517 119.914 -0.055 0.000 2.244 303 V HA -0.217 4.060 4.120 0.262 0.000 0.244 303 V C 2.441 178.504 176.094 -0.051 0.000 1.042 303 V CA 1.582 63.852 62.300 -0.050 0.000 1.006 303 V CB -0.441 31.344 31.823 -0.064 0.000 0.641 303 V HN 0.417 nan 8.190 nan 0.000 0.446 304 E N 0.192 120.354 120.200 -0.063 0.000 2.333 304 E HA -0.162 4.345 4.350 0.262 0.000 0.198 304 E C 1.066 177.642 176.600 -0.040 0.000 1.007 304 E CA 0.369 56.736 56.400 -0.055 0.000 0.845 304 E CB -0.338 29.324 29.700 -0.062 0.000 0.766 304 E HN 0.627 nan 8.360 nan 0.000 0.507 305 R N 0.351 120.828 120.500 -0.038 0.000 3.651 305 R HA -0.137 4.361 4.340 0.262 0.000 0.292 305 R C 0.175 176.463 176.300 -0.021 0.000 1.161 305 R CA 0.906 56.991 56.100 -0.025 0.000 0.787 305 R CB -3.013 27.277 30.300 -0.017 0.000 1.249 305 R HN 0.297 nan 8.270 nan 0.000 0.476 306 T N -1.888 112.648 114.554 -0.031 0.000 2.916 306 T HA 0.257 4.765 4.350 0.262 0.000 0.303 306 T C -0.936 173.761 174.700 -0.004 0.000 1.025 306 T CA -1.337 60.753 62.100 -0.017 0.000 1.142 306 T CB 1.192 70.047 68.868 -0.020 0.000 0.947 306 T HN -0.103 nan 8.240 nan 0.000 0.544 307 P HA -0.074 nan 4.420 nan 0.000 0.218 307 P C 0.424 177.765 177.300 0.069 0.000 1.149 307 P CA 0.957 64.082 63.100 0.041 0.000 0.817 307 P CB -0.076 31.652 31.700 0.047 0.000 0.785 308 H N 0.340 119.392 119.070 -0.031 0.000 2.652 308 H HA 0.373 5.086 4.556 0.261 0.000 0.298 308 H C -1.066 174.207 175.328 -0.092 0.000 1.076 308 H CA -0.665 55.358 56.048 -0.043 0.000 1.360 308 H CB 0.938 30.678 29.762 -0.037 0.000 1.421 308 H HN -0.168 nan 8.280 nan 0.000 0.464 309 V N 6.791 126.368 119.914 -0.560 0.000 2.483 309 V HA 0.351 4.628 4.120 0.262 0.000 0.297 309 V C -2.675 172.922 176.094 -0.829 0.000 1.027 309 V CA -2.075 59.804 62.300 -0.701 0.000 0.855 309 V CB 1.905 33.353 31.823 -0.624 0.000 0.995 309 V HN 0.685 nan 8.190 nan 0.000 0.424 310 P HA 0.276 nan 4.420 nan 0.000 0.218 310 P C 0.190 177.368 177.300 -0.203 0.000 1.793 310 P CA 0.067 62.934 63.100 -0.388 0.000 0.941 310 P CB -0.451 31.118 31.700 -0.218 0.000 1.919 311 Y N 0.618 120.870 120.300 -0.079 0.000 2.114 311 Y HA -0.239 4.471 4.550 0.265 0.000 0.282 311 Y C 2.393 178.291 175.900 -0.003 0.000 1.165 311 Y CA 0.960 59.044 58.100 -0.028 0.000 1.148 311 Y CB -0.374 38.077 38.460 -0.015 0.000 0.972 311 Y HN 0.032 nan 8.280 nan 0.000 0.504 312 R N 0.621 121.223 120.500 0.170 0.000 2.241 312 R HA -0.162 4.335 4.340 0.262 0.000 0.224 312 R C 1.665 178.012 176.300 0.078 0.000 1.101 312 R CA 0.917 57.084 56.100 0.112 0.000 0.995 312 R CB -0.488 29.872 30.300 0.100 0.000 0.870 312 R HN 0.546 nan 8.270 nan 0.000 0.463 313 E N 0.679 120.919 120.200 0.066 0.000 2.427 313 E HA -0.045 4.463 4.350 0.262 0.000 0.196 313 E C -0.094 176.535 176.600 0.048 0.000 1.028 313 E CA 0.268 56.697 56.400 0.050 0.000 0.864 313 E CB 0.368 30.090 29.700 0.037 0.000 0.813 313 E HN 0.207 nan 8.360 nan 0.000 0.514 314 S N -1.567 114.167 115.700 0.057 0.000 2.588 314 S HA 0.303 4.930 4.470 0.262 0.000 0.275 314 S C 0.358 174.997 174.600 0.065 0.000 1.130 314 S CA -0.985 57.251 58.200 0.061 0.000 0.855 314 S CB 1.826 65.066 63.200 0.067 0.000 1.116 314 S HN -0.122 nan 8.310 nan 0.000 0.472 315 K N 0.211 120.649 120.400 0.063 0.000 2.148 315 K HA -0.031 4.446 4.320 0.262 0.000 0.204 315 K C 1.799 178.442 176.600 0.071 0.000 1.050 315 K CA 1.018 57.338 56.287 0.055 0.000 0.942 315 K CB -0.606 31.922 32.500 0.046 0.000 0.724 315 K HN 0.564 nan 8.250 nan 0.000 0.446 316 L N 1.700 122.973 121.223 0.084 0.000 2.012 316 L HA -0.192 4.305 4.340 0.262 0.000 0.210 316 L C 2.320 179.249 176.870 0.099 0.000 1.073 316 L CA 2.330 57.213 54.840 0.072 0.000 0.748 316 L CB -1.006 41.038 42.059 -0.025 0.000 0.891 316 L HN 0.288 nan 8.230 nan 0.000 0.431 317 T N -3.587 111.033 114.554 0.110 0.000 2.985 317 T HA -0.116 4.391 4.350 0.262 0.000 0.266 317 T C 2.051 176.866 174.700 0.190 0.000 1.076 317 T CA 0.935 63.140 62.100 0.174 0.000 1.135 317 T CB -0.391 68.573 68.868 0.159 0.000 0.890 317 T HN 0.351 nan 8.240 nan 0.000 0.480 318 R N 0.705 121.279 120.500 0.122 0.000 2.073 318 R HA 0.209 4.706 4.340 0.262 0.000 0.229 318 R C 2.373 178.689 176.300 0.026 0.000 1.120 318 R CA 0.917 57.060 56.100 0.071 0.000 0.967 318 R CB -0.418 29.915 30.300 0.054 0.000 0.862 318 R HN 0.413 nan 8.270 nan 0.000 0.436 319 I N 0.617 121.211 120.570 0.040 0.000 2.264 319 I HA -0.280 4.048 4.170 0.262 0.000 0.248 319 I C 1.496 177.626 176.117 0.021 0.000 1.111 319 I CA 1.297 62.612 61.300 0.025 0.000 1.382 319 I CB 0.004 38.026 38.000 0.037 0.000 1.060 319 I HN 0.247 nan 8.210 nan 0.000 0.418 320 L N -0.192 121.064 121.223 0.054 0.000 2.640 320 L HA 0.049 4.547 4.340 0.262 0.000 0.230 320 L C 2.240 179.130 176.870 0.033 0.000 1.123 320 L CA 0.037 54.914 54.840 0.062 0.000 0.900 320 L CB -0.248 41.895 42.059 0.139 0.000 1.146 320 L HN 0.261 nan 8.230 nan 0.000 0.484 321 Q N 0.900 120.665 119.800 -0.058 0.000 2.112 321 Q HA -0.302 4.195 4.340 0.262 0.000 0.206 321 Q C 1.578 177.399 176.000 -0.299 0.000 0.987 321 Q CA 2.241 57.823 55.803 -0.369 0.000 0.858 321 Q CB 0.089 28.431 28.738 -0.661 0.000 0.905 321 Q HN 0.383 nan 8.270 nan 0.000 0.420 322 D N -0.713 119.591 120.400 -0.161 0.000 2.219 322 D HA -0.045 4.752 4.640 0.262 0.000 0.205 322 D C 0.830 177.105 176.300 -0.042 0.000 0.970 322 D CA 0.951 54.890 54.000 -0.101 0.000 0.851 322 D CB 0.060 40.821 40.800 -0.066 0.000 0.943 322 D HN 0.155 nan 8.370 nan 0.000 0.488 323 S N -0.870 114.820 115.700 -0.016 0.000 2.614 323 S HA 0.254 4.881 4.470 0.262 0.000 0.230 323 S C 1.431 176.066 174.600 0.058 0.000 0.952 323 S CA -0.261 57.950 58.200 0.017 0.000 0.949 323 S CB 0.638 63.840 63.200 0.003 0.000 0.786 323 S HN 0.227 nan 8.310 nan 0.000 0.478 324 L N -0.064 121.206 121.223 0.077 0.000 2.614 324 L HA 0.308 4.806 4.340 0.262 0.000 0.185 324 L C 2.613 179.575 176.870 0.153 0.000 1.098 324 L CA 0.620 55.556 54.840 0.161 0.000 0.852 324 L CB -1.129 41.108 42.059 0.296 0.000 1.213 324 L HN 0.396 nan 8.230 nan 0.000 0.491 325 G N 0.160 109.061 108.800 0.168 0.000 2.553 325 G HA2 0.125 4.243 3.960 0.262 0.000 0.218 325 G HA3 0.125 4.243 3.960 0.262 0.000 0.218 325 G C 0.763 175.710 174.900 0.078 0.000 1.195 325 G CA 1.080 46.272 45.100 0.154 0.000 0.779 325 G HN 0.592 nan 8.290 nan 0.000 0.577 326 G N -3.533 105.298 108.800 0.052 0.000 2.347 326 G HA2 0.513 4.631 3.960 0.262 0.000 0.477 326 G HA3 0.513 4.631 3.960 0.262 0.000 0.477 326 G C -0.321 174.593 174.900 0.023 0.000 1.349 326 G CA 0.177 45.288 45.100 0.019 0.000 1.000 326 G HN 1.133 nan 8.290 nan 0.000 0.605 327 R N -0.695 119.805 120.500 -0.000 0.000 2.413 327 R HA 0.701 5.199 4.340 0.262 0.000 0.333 327 R C 0.512 176.728 176.300 -0.140 0.000 1.074 327 R CA 1.164 57.200 56.100 -0.107 0.000 0.982 327 R CB 0.253 30.422 30.300 -0.218 0.000 0.981 327 R HN 1.882 nan 8.270 nan 0.000 0.452 328 T N 1.528 116.031 114.554 -0.085 0.000 2.916 328 T HA 0.517 5.024 4.350 0.262 0.000 0.305 328 T C -0.969 173.709 174.700 -0.036 0.000 1.119 328 T CA -0.742 61.333 62.100 -0.042 0.000 1.008 328 T CB 0.857 69.739 68.868 0.024 0.000 1.129 328 T HN 0.693 nan 8.240 nan 0.000 0.480 329 R N 2.664 123.149 120.500 -0.025 0.000 2.254 329 R HA 0.549 5.047 4.340 0.262 0.000 0.318 329 R C -0.592 175.724 176.300 0.027 0.000 1.031 329 R CA -0.484 55.612 56.100 -0.005 0.000 0.905 329 R CB 1.383 31.674 30.300 -0.015 0.000 1.050 329 R HN 0.580 nan 8.270 nan 0.000 0.456 330 T N 0.839 115.425 114.554 0.055 0.000 2.841 330 T HA 0.284 4.792 4.350 0.262 0.000 0.283 330 T C -0.609 174.161 174.700 0.117 0.000 1.000 330 T CA -0.520 61.644 62.100 0.106 0.000 0.977 330 T CB 1.851 70.816 68.868 0.162 0.000 0.979 330 T HN 0.426 nan 8.240 nan 0.000 0.446 331 S N 2.547 118.335 115.700 0.146 0.000 2.557 331 S HA 0.698 5.325 4.470 0.262 0.000 0.291 331 S C -1.041 173.703 174.600 0.241 0.000 1.116 331 S CA -0.741 57.549 58.200 0.150 0.000 0.992 331 S CB 0.376 63.634 63.200 0.097 0.000 1.028 331 S HN 0.585 nan 8.310 nan 0.000 0.484 332 I N 5.189 125.887 120.570 0.212 0.000 2.355 332 I HA 0.427 4.754 4.170 0.262 0.000 0.288 332 I C -0.572 175.636 176.117 0.153 0.000 0.999 332 I CA -0.526 60.909 61.300 0.225 0.000 1.163 332 I CB 1.505 39.584 38.000 0.130 0.000 1.316 332 I HN 0.574 nan 8.210 nan 0.000 0.454 333 I N 6.542 127.213 120.570 0.169 0.000 2.287 333 I HA 0.331 4.659 4.170 0.262 0.000 0.290 333 I C 0.627 176.814 176.117 0.118 0.000 1.069 333 I CA -0.257 61.120 61.300 0.129 0.000 1.237 333 I CB 0.833 38.901 38.000 0.114 0.000 1.418 333 I HN 0.594 nan 8.210 nan 0.000 0.481 334 A N 5.118 127.966 122.820 0.045 0.000 2.347 334 A HA 0.489 4.966 4.320 0.262 0.000 0.287 334 A C 0.531 178.131 177.584 0.026 0.000 1.199 334 A CA -0.339 51.727 52.037 0.049 0.000 0.851 334 A CB -0.076 18.874 19.000 -0.084 0.000 1.118 334 A HN 0.699 nan 8.150 nan 0.000 0.525 335 T N 1.058 115.649 114.554 0.060 0.000 2.799 335 T HA 0.655 5.162 4.350 0.262 0.000 0.286 335 T C -0.090 174.610 174.700 0.001 0.000 0.973 335 T CA -0.444 61.674 62.100 0.030 0.000 1.035 335 T CB 0.489 69.376 68.868 0.032 0.000 0.932 335 T HN 0.885 nan 8.240 nan 0.000 0.469 336 I N -0.609 119.954 120.570 -0.012 0.000 2.828 336 I HA 0.781 5.108 4.170 0.262 0.000 0.302 336 I C -0.135 175.952 176.117 -0.050 0.000 1.101 336 I CA -1.184 60.098 61.300 -0.030 0.000 1.031 336 I CB 2.329 40.312 38.000 -0.028 0.000 1.231 336 I HN 0.660 nan 8.210 nan 0.000 0.427 337 S N 3.322 118.975 115.700 -0.078 0.000 2.610 337 S HA 0.573 5.200 4.470 0.262 0.000 0.273 337 S C -1.771 172.740 174.600 -0.149 0.000 1.274 337 S CA -1.306 56.814 58.200 -0.133 0.000 1.023 337 S CB 1.081 64.186 63.200 -0.159 0.000 0.962 337 S HN 0.712 nan 8.310 nan 0.000 0.523 338 P HA 0.270 nan 4.420 nan 0.000 0.261 338 P C -0.091 177.025 177.300 -0.307 0.000 1.268 338 P CA 0.043 63.019 63.100 -0.207 0.000 0.833 338 P CB -0.023 31.584 31.700 -0.154 0.000 1.231 339 A N 0.771 123.310 122.820 -0.468 0.000 2.310 339 A HA 0.409 4.886 4.320 0.262 0.000 0.299 339 A C 1.612 179.125 177.584 -0.118 0.000 1.147 339 A CA 0.079 51.863 52.037 -0.422 0.000 0.818 339 A CB 0.516 19.177 19.000 -0.567 0.000 1.096 339 A HN 0.122 nan 8.150 nan 0.000 0.495 340 S N 2.058 117.768 115.700 0.015 0.000 2.419 340 S HA -0.181 4.447 4.470 0.262 0.000 0.233 340 S C 1.637 176.257 174.600 0.033 0.000 1.016 340 S CA 1.451 59.687 58.200 0.061 0.000 0.974 340 S CB -0.563 62.725 63.200 0.147 0.000 0.786 340 S HN 0.859 nan 8.310 nan 0.000 0.492 341 L N 2.189 123.420 121.223 0.014 0.000 2.187 341 L HA 0.053 4.550 4.340 0.262 0.000 0.213 341 L C 0.767 177.627 176.870 -0.016 0.000 1.100 341 L CA 1.574 56.415 54.840 0.003 0.000 0.765 341 L CB -0.669 41.383 42.059 -0.011 0.000 0.904 341 L HN 0.329 nan 8.230 nan 0.000 0.437 342 N N -0.959 117.719 118.700 -0.036 0.000 2.338 342 N HA 0.047 4.944 4.740 0.262 0.000 0.251 342 N C 1.350 176.849 175.510 -0.019 0.000 1.199 342 N CA 0.024 53.052 53.050 -0.037 0.000 0.879 342 N CB 0.572 39.020 38.487 -0.065 0.000 1.159 342 N HN 0.215 nan 8.380 nan 0.000 0.514 343 L N 1.591 122.813 121.223 -0.000 0.000 2.013 343 L HA -0.201 4.297 4.340 0.262 0.000 0.212 343 L C 1.683 178.567 176.870 0.024 0.000 1.073 343 L CA 2.130 56.981 54.840 0.017 0.000 0.753 343 L CB -0.243 41.833 42.059 0.028 0.000 0.890 343 L HN -0.023 nan 8.230 nan 0.000 0.432 344 E N -0.279 119.933 120.200 0.020 0.000 2.051 344 E HA -0.187 4.321 4.350 0.262 0.000 0.192 344 E C 2.196 178.811 176.600 0.026 0.000 0.991 344 E CA 1.492 57.908 56.400 0.027 0.000 0.799 344 E CB -0.308 29.404 29.700 0.021 0.000 0.748 344 E HN 0.487 nan 8.360 nan 0.000 0.449 345 E N -0.090 120.116 120.200 0.010 0.000 2.208 345 E HA -0.054 4.453 4.350 0.262 0.000 0.193 345 E C 2.063 178.668 176.600 0.008 0.000 0.988 345 E CA 0.965 57.367 56.400 0.004 0.000 0.828 345 E CB -0.273 29.415 29.700 -0.020 0.000 0.763 345 E HN 0.244 nan 8.360 nan 0.000 0.478 346 T N 1.619 116.175 114.554 0.002 0.000 2.737 346 T HA -0.033 4.474 4.350 0.262 0.000 0.265 346 T C 2.117 176.819 174.700 0.004 0.000 1.038 346 T CA 0.633 62.732 62.100 -0.001 0.000 1.144 346 T CB -0.167 68.697 68.868 -0.006 0.000 0.866 346 T HN 0.082 nan 8.240 nan 0.000 0.434 347 L N 0.742 121.983 121.223 0.031 0.000 2.046 347 L HA -0.115 4.382 4.340 0.262 0.000 0.208 347 L C 2.880 179.777 176.870 0.045 0.000 1.077 347 L CA 0.980 55.851 54.840 0.051 0.000 0.747 347 L CB -0.607 41.511 42.059 0.098 0.000 0.896 347 L HN 0.272 nan 8.230 nan 0.000 0.432 348 S N -0.758 114.980 115.700 0.064 0.000 2.359 348 S HA -0.225 4.402 4.470 0.262 0.000 0.224 348 S C 2.007 176.688 174.600 0.135 0.000 1.035 348 S CA 2.190 60.449 58.200 0.098 0.000 1.018 348 S CB -0.202 63.050 63.200 0.086 0.000 0.876 348 S HN 0.439 nan 8.310 nan 0.000 0.448 349 T N 2.660 117.283 114.554 0.116 0.000 2.708 349 T HA -0.005 4.502 4.350 0.262 0.000 0.266 349 T C 1.751 176.494 174.700 0.072 0.000 1.037 349 T CA 1.495 63.702 62.100 0.178 0.000 1.146 349 T CB -0.390 68.553 68.868 0.125 0.000 0.865 349 T HN 0.315 nan 8.240 nan 0.000 0.435 350 L N 0.620 121.798 121.223 -0.076 0.000 2.093 350 L HA -0.055 4.443 4.340 0.262 0.000 0.208 350 L C 2.906 179.639 176.870 -0.228 0.000 1.085 350 L CA 0.986 55.659 54.840 -0.278 0.000 0.755 350 L CB -0.479 41.141 42.059 -0.732 0.000 0.904 350 L HN 0.136 nan 8.230 nan 0.000 0.435 351 E N -0.282 119.869 120.200 -0.081 0.000 2.051 351 E HA -0.261 4.246 4.350 0.262 0.000 0.192 351 E C 1.968 178.654 176.600 0.143 0.000 0.991 351 E CA 1.437 57.909 56.400 0.119 0.000 0.799 351 E CB -0.447 29.344 29.700 0.150 0.000 0.748 351 E HN 0.445 nan 8.360 nan 0.000 0.449 352 Y N 1.346 121.637 120.300 -0.016 0.000 2.053 352 Y HA -0.303 4.404 4.550 0.262 0.000 0.277 352 Y C 2.316 178.129 175.900 -0.145 0.000 1.159 352 Y CA 2.248 60.278 58.100 -0.117 0.000 1.125 352 Y CB -0.576 37.733 38.460 -0.251 0.000 0.969 352 Y HN 0.038 nan 8.280 nan 0.000 0.492 353 A N -0.605 122.288 122.820 0.121 0.000 1.908 353 A HA -0.297 4.180 4.320 0.262 0.000 0.218 353 A C 2.323 180.046 177.584 0.232 0.000 1.181 353 A CA 2.038 54.150 52.037 0.125 0.000 0.627 353 A CB -1.389 17.667 19.000 0.092 0.000 0.818 353 A HN 0.789 nan 8.150 nan 0.000 0.445 354 H N -1.025 118.150 119.070 0.175 0.000 2.428 354 H HA 0.006 4.623 4.556 0.102 0.000 0.296 354 H C 2.371 177.701 175.328 0.003 0.000 1.062 354 H CA 1.314 57.430 56.048 0.115 0.000 1.350 354 H CB -0.003 29.864 29.762 0.176 0.000 1.403 354 H HN 0.465 nan 8.280 nan 0.000 0.533 355 R N 0.163 120.621 120.500 -0.071 0.000 2.075 355 R HA -0.091 4.406 4.340 0.262 0.000 0.232 355 R C 2.527 178.674 176.300 -0.255 0.000 1.126 355 R CA 1.107 57.094 56.100 -0.189 0.000 0.963 355 R CB -0.152 30.024 30.300 -0.206 0.000 0.858 355 R HN 0.301 nan 8.270 nan 0.000 0.435 356 A N 0.730 123.372 122.820 -0.298 0.000 1.865 356 A HA -0.147 4.330 4.320 0.262 0.000 0.217 356 A C 1.087 178.570 177.584 -0.169 0.000 1.191 356 A CA 1.267 53.139 52.037 -0.276 0.000 0.623 356 A CB -0.044 18.780 19.000 -0.292 0.000 0.826 356 A HN 0.184 nan 8.150 nan 0.000 0.444 357 K N 0.023 120.350 120.400 -0.121 0.000 2.640 357 K HA 0.229 4.706 4.320 0.262 0.000 0.245 357 K C -1.374 175.129 176.600 -0.161 0.000 0.962 357 K CA -0.330 55.898 56.287 -0.097 0.000 0.896 357 K CB 0.570 33.060 32.500 -0.016 0.000 1.147 357 K HN 0.285 nan 8.250 nan 0.000 0.445 358 N N 4.869 123.430 118.700 -0.232 0.000 2.605 358 N HA 0.103 5.000 4.740 0.262 0.000 0.282 358 N C -0.646 174.751 175.510 -0.189 0.000 1.206 358 N CA -0.054 52.781 53.050 -0.360 0.000 1.074 358 N CB 0.029 38.331 38.487 -0.308 0.000 1.434 358 N HN 0.445 nan 8.380 nan 0.000 0.506 359 I N 3.104 123.596 120.570 -0.129 0.000 2.395 359 I HA 0.127 4.455 4.170 0.262 0.000 0.289 359 I C 0.236 176.356 176.117 0.006 0.000 1.023 359 I CA -0.590 60.679 61.300 -0.051 0.000 1.350 359 I CB 0.961 38.926 38.000 -0.058 0.000 1.409 359 I HN 0.204 nan 8.210 nan 0.000 0.507 360 L N 6.095 127.311 121.223 -0.011 0.000 2.350 360 L HA 0.282 4.779 4.340 0.262 0.000 0.275 360 L C 0.121 176.967 176.870 -0.039 0.000 1.099 360 L CA -0.729 54.108 54.840 -0.004 0.000 0.808 360 L CB 0.558 42.608 42.059 -0.015 0.000 1.149 360 L HN 0.556 nan 8.230 nan 0.000 0.442 361 N N 2.791 121.455 118.700 -0.060 0.000 2.454 361 N HA 0.094 4.991 4.740 0.262 0.000 0.260 361 N C -0.454 175.023 175.510 -0.055 0.000 1.218 361 N CA 0.170 53.172 53.050 -0.080 0.000 0.904 361 N CB 0.572 38.991 38.487 -0.113 0.000 1.065 361 N HN 0.435 nan 8.380 nan 0.000 0.462 362 K N 2.103 122.475 120.400 -0.047 0.000 2.090 362 K HA 0.454 4.931 4.320 0.262 0.000 0.249 362 K C -2.108 174.472 176.600 -0.034 0.000 0.995 362 K CA -1.406 54.861 56.287 -0.034 0.000 0.914 362 K CB 0.121 32.605 32.500 -0.027 0.000 1.057 362 K HN 0.321 nan 8.250 nan 0.000 0.462 363 P HA 0.070 nan 4.420 nan 0.000 0.271 363 P C -0.355 176.932 177.300 -0.021 0.000 1.216 363 P CA 0.079 63.164 63.100 -0.025 0.000 0.776 363 P CB 0.522 32.210 31.700 -0.020 0.000 0.881 364 E N 0.000 120.188 120.200 -0.020 0.000 2.725 364 E HA 0.000 4.507 4.350 0.262 0.000 0.291 364 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 364 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440