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 1zah_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.159 177.300 -0.234 0.000 1.155 1 P CA 0.000 63.052 63.100 -0.081 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 H N -0.308 118.753 119.070 -0.016 0.000 2.524 2 H HA 0.493 5.050 4.556 0.002 0.000 0.353 2 H C -0.465 174.753 175.328 -0.183 0.000 1.136 2 H CA -0.390 55.600 56.048 -0.097 0.000 1.193 2 H CB 2.641 32.349 29.762 -0.090 0.000 1.558 2 H HN 0.401 nan 8.280 nan 0.000 0.515 3 S N 2.048 117.657 115.700 -0.151 0.000 2.499 3 S HA 0.198 4.669 4.470 0.002 0.000 0.279 3 S C -0.579 173.757 174.600 -0.440 0.000 1.219 3 S CA -0.466 57.595 58.200 -0.230 0.000 1.062 3 S CB 0.101 63.213 63.200 -0.147 0.000 0.978 3 S HN 0.572 nan 8.310 nan 0.000 0.489 4 H N 4.085 123.094 119.070 -0.101 0.000 2.488 4 H HA 0.274 4.831 4.556 0.002 0.000 0.237 4 H C -2.447 172.822 175.328 -0.099 0.000 1.395 4 H CA -1.445 54.555 56.048 -0.079 0.000 1.491 4 H CB 0.238 29.958 29.762 -0.070 0.000 1.567 4 H HN 0.530 nan 8.280 nan 0.000 0.508 5 P HA -0.122 nan 4.420 nan 0.000 0.255 5 P C 0.868 178.156 177.300 -0.019 0.000 1.132 5 P CA 0.365 63.443 63.100 -0.037 0.000 0.766 5 P CB 0.582 32.259 31.700 -0.038 0.000 0.715 6 A N 4.078 126.885 122.820 -0.022 0.000 1.970 6 A HA 0.067 4.388 4.320 0.002 0.000 0.216 6 A C 0.733 178.305 177.584 -0.019 0.000 1.170 6 A CA 1.058 53.098 52.037 0.005 0.000 0.645 6 A CB -0.154 18.875 19.000 0.050 0.000 0.816 6 A HN 0.508 nan 8.150 nan 0.000 0.447 7 L N -0.609 120.579 121.223 -0.058 0.000 2.371 7 L HA 0.420 4.761 4.340 0.002 0.000 0.262 7 L C 0.178 176.983 176.870 -0.110 0.000 1.006 7 L CA -0.822 53.960 54.840 -0.096 0.000 0.818 7 L CB 2.350 44.307 42.059 -0.171 0.000 1.354 7 L HN 0.205 nan 8.230 nan 0.000 0.415 8 T N -2.574 111.924 114.554 -0.094 0.000 2.847 8 T HA 0.346 4.697 4.350 0.002 0.000 0.279 8 T C -2.118 172.517 174.700 -0.110 0.000 0.984 8 T CA -1.760 60.291 62.100 -0.081 0.000 0.988 8 T CB 1.468 70.305 68.868 -0.052 0.000 1.040 8 T HN 0.308 nan 8.240 nan 0.000 0.528 9 P HA -0.046 nan 4.420 nan 0.000 0.218 9 P C 1.161 178.418 177.300 -0.072 0.000 1.148 9 P CA 0.925 63.974 63.100 -0.085 0.000 0.822 9 P CB 0.062 31.732 31.700 -0.051 0.000 0.784 10 E N -0.492 119.676 120.200 -0.053 0.000 2.072 10 E HA -0.168 4.183 4.350 0.002 0.000 0.191 10 E C 2.130 178.708 176.600 -0.036 0.000 0.985 10 E CA 1.204 57.584 56.400 -0.034 0.000 0.801 10 E CB -0.846 28.840 29.700 -0.023 0.000 0.750 10 E HN 0.380 nan 8.360 nan 0.000 0.452 11 Q N 0.340 120.107 119.800 -0.056 0.000 2.119 11 Q HA -0.086 4.255 4.340 0.002 0.000 0.201 11 Q C 2.013 177.966 176.000 -0.077 0.000 0.972 11 Q CA 1.101 56.873 55.803 -0.052 0.000 0.847 11 Q CB -0.065 28.636 28.738 -0.061 0.000 0.903 11 Q HN 0.175 nan 8.270 nan 0.000 0.433 12 K N 0.916 121.203 120.400 -0.189 0.000 2.026 12 K HA -0.169 4.152 4.320 0.002 0.000 0.208 12 K C 2.097 178.705 176.600 0.014 0.000 1.048 12 K CA 1.115 57.197 56.287 -0.341 0.000 0.929 12 K CB -0.106 32.021 32.500 -0.622 0.000 0.713 12 K HN 0.028 nan 8.250 nan 0.000 0.439 13 K N 1.576 121.980 120.400 0.007 0.000 2.063 13 K HA -0.255 4.066 4.320 0.002 0.000 0.208 13 K C 2.130 178.777 176.600 0.078 0.000 1.048 13 K CA 1.853 58.175 56.287 0.058 0.000 0.928 13 K CB -0.009 32.503 32.500 0.020 0.000 0.713 13 K HN 0.163 nan 8.250 nan 0.000 0.442 14 E N 0.577 120.810 120.200 0.054 0.000 2.058 14 E HA -0.224 4.127 4.350 0.002 0.000 0.194 14 E C 2.089 178.747 176.600 0.097 0.000 0.997 14 E CA 1.461 57.897 56.400 0.061 0.000 0.801 14 E CB -0.120 29.605 29.700 0.042 0.000 0.746 14 E HN 0.342 nan 8.360 nan 0.000 0.450 15 L N 0.357 121.659 121.223 0.131 0.000 2.017 15 L HA -0.164 4.177 4.340 0.002 0.000 0.208 15 L C 2.864 179.844 176.870 0.184 0.000 1.073 15 L CA 1.295 56.236 54.840 0.169 0.000 0.745 15 L CB -0.573 41.632 42.059 0.243 0.000 0.894 15 L HN 0.194 nan 8.230 nan 0.000 0.432 16 S N -0.291 115.570 115.700 0.268 0.000 2.368 16 S HA -0.214 4.257 4.470 0.002 0.000 0.225 16 S C 1.650 176.423 174.600 0.289 0.000 1.030 16 S CA 1.709 60.069 58.200 0.267 0.000 0.999 16 S CB -0.250 63.132 63.200 0.304 0.000 0.844 16 S HN 0.389 nan 8.310 nan 0.000 0.459 17 D N 1.207 121.708 120.400 0.168 0.000 2.123 17 D HA -0.058 4.583 4.640 0.002 0.000 0.196 17 D C 1.888 178.253 176.300 0.108 0.000 0.992 17 D CA 1.214 55.281 54.000 0.111 0.000 0.833 17 D CB -0.434 40.402 40.800 0.059 0.000 0.954 17 D HN 0.465 nan 8.370 nan 0.000 0.455 18 I N 1.060 121.683 120.570 0.088 0.000 2.142 18 I HA -0.269 3.902 4.170 0.002 0.000 0.240 18 I C 2.486 178.604 176.117 0.002 0.000 1.078 18 I CA 1.130 62.462 61.300 0.054 0.000 1.343 18 I CB -0.278 37.764 38.000 0.071 0.000 1.046 18 I HN -0.068 nan 8.210 nan 0.000 0.405 19 A N 0.168 122.981 122.820 -0.011 0.000 1.908 19 A HA -0.284 4.037 4.320 0.002 0.000 0.218 19 A C 2.053 179.535 177.584 -0.170 0.000 1.181 19 A CA 2.016 53.974 52.037 -0.131 0.000 0.627 19 A CB -1.105 17.799 19.000 -0.161 0.000 0.818 19 A HN 0.469 nan 8.150 nan 0.000 0.445 20 H N -0.845 118.184 119.070 -0.068 0.000 2.389 20 H HA 0.023 4.580 4.556 0.002 0.000 0.299 20 H C 2.347 177.632 175.328 -0.072 0.000 1.081 20 H CA 1.515 57.525 56.048 -0.063 0.000 1.345 20 H CB -0.000 29.740 29.762 -0.037 0.000 1.393 20 H HN 0.408 nan 8.280 nan 0.000 0.520 21 R N 0.123 120.652 120.500 0.048 0.000 2.096 21 R HA -0.086 4.255 4.340 0.002 0.000 0.235 21 R C 2.132 178.391 176.300 -0.068 0.000 1.127 21 R CA 1.402 57.501 56.100 -0.001 0.000 0.968 21 R CB -0.282 30.022 30.300 0.006 0.000 0.861 21 R HN 0.353 nan 8.270 nan 0.000 0.440 22 I N 0.813 121.302 120.570 -0.135 0.000 2.226 22 I HA -0.189 3.982 4.170 0.002 0.000 0.245 22 I C 1.813 177.784 176.117 -0.243 0.000 1.100 22 I CA 1.174 62.332 61.300 -0.236 0.000 1.374 22 I CB -0.061 37.690 38.000 -0.415 0.000 1.057 22 I HN 0.035 nan 8.210 nan 0.000 0.413 23 V N -1.505 118.283 119.914 -0.211 0.000 3.177 23 V HA 0.535 4.656 4.120 0.002 0.000 0.342 23 V C 0.883 176.909 176.094 -0.114 0.000 1.379 23 V CA -0.743 61.437 62.300 -0.200 0.000 1.191 23 V CB -1.076 30.618 31.823 -0.215 0.000 1.167 23 V HN 0.161 nan 8.190 nan 0.000 0.471 24 A N 1.503 124.277 122.820 -0.076 0.000 2.547 24 A HA 0.436 4.757 4.320 0.002 0.000 0.233 24 A C -1.900 175.667 177.584 -0.028 0.000 1.067 24 A CA -0.641 51.380 52.037 -0.026 0.000 0.763 24 A CB -0.726 18.265 19.000 -0.016 0.000 1.007 24 A HN 0.498 nan 8.150 nan 0.000 0.506 25 P HA 0.108 nan 4.420 nan 0.000 0.259 25 P C 1.045 178.349 177.300 0.007 0.000 1.163 25 P CA 2.258 65.361 63.100 0.005 0.000 0.760 25 P CB 0.193 31.901 31.700 0.012 0.000 0.762 26 G N 2.070 110.882 108.800 0.021 0.000 2.184 26 G HA2 -0.270 3.692 3.960 0.002 0.000 0.264 26 G HA3 -0.270 3.692 3.960 0.002 0.000 0.264 26 G C 0.029 174.957 174.900 0.046 0.000 0.975 26 G CA -0.021 45.106 45.100 0.044 0.000 0.642 26 G HN 0.542 nan 8.290 nan 0.000 0.536 27 K N 0.132 120.517 120.400 -0.026 0.000 2.156 27 K HA 0.662 4.983 4.320 0.002 0.000 0.254 27 K C 0.507 176.890 176.600 -0.362 0.000 0.950 27 K CA -0.153 56.071 56.287 -0.104 0.000 0.849 27 K CB 2.036 34.470 32.500 -0.110 0.000 1.100 27 K HN 0.329 nan 8.250 nan 0.000 0.434 28 G N 1.243 109.628 108.800 -0.692 0.000 3.022 28 G HA2 0.656 4.617 3.960 0.002 0.000 0.284 28 G HA3 0.656 4.617 3.960 0.002 0.000 0.284 28 G C -1.182 173.153 174.900 -0.942 0.000 1.375 28 G CA -0.792 43.304 45.100 -1.674 0.000 0.902 28 G HN 0.447 nan 8.290 nan 0.000 0.538 29 I N 0.281 120.348 120.570 -0.839 0.000 2.474 29 I HA 0.348 4.520 4.170 0.002 0.000 0.294 29 I C -0.928 175.212 176.117 0.039 0.000 1.005 29 I CA -0.781 60.368 61.300 -0.252 0.000 1.113 29 I CB 2.145 40.033 38.000 -0.186 0.000 1.289 29 I HN 0.296 nan 8.210 nan 0.000 0.436 30 L N 6.781 128.084 121.223 0.133 0.000 2.257 30 L HA 0.635 4.976 4.340 0.002 0.000 0.290 30 L C 0.032 176.977 176.870 0.124 0.000 1.044 30 L CA -0.041 54.915 54.840 0.194 0.000 0.810 30 L CB 0.992 43.156 42.059 0.175 0.000 1.193 30 L HN 0.666 nan 8.230 nan 0.000 0.425 31 A N 4.941 127.844 122.820 0.139 0.000 2.478 31 A HA 0.701 5.022 4.320 0.002 0.000 0.327 31 A C 0.546 178.160 177.584 0.050 0.000 1.431 31 A CA 0.111 52.209 52.037 0.102 0.000 1.014 31 A CB 0.025 19.102 19.000 0.129 0.000 1.143 31 A HN 1.098 nan 8.150 nan 0.000 0.532 32 A N 2.790 125.609 122.820 -0.002 0.000 2.701 32 A HA 0.337 4.658 4.320 0.002 0.000 0.297 32 A C 0.525 178.097 177.584 -0.019 0.000 1.197 32 A CA 0.176 52.184 52.037 -0.048 0.000 0.963 32 A CB -0.073 18.830 19.000 -0.162 0.000 1.175 32 A HN 0.725 nan 8.150 nan 0.000 0.531 33 D N -0.076 120.335 120.400 0.017 0.000 2.434 33 D HA 0.065 4.706 4.640 0.002 0.000 0.232 33 D C -0.515 175.800 176.300 0.025 0.000 1.166 33 D CA -0.106 53.934 54.000 0.066 0.000 0.830 33 D CB -0.074 40.766 40.800 0.068 0.000 0.960 33 D HN 0.356 nan 8.370 nan 0.000 0.497 34 E N 0.953 121.125 120.200 -0.047 0.000 2.376 34 E HA 0.157 4.508 4.350 0.002 0.000 0.266 34 E C 0.607 176.947 176.600 -0.432 0.000 1.009 34 E CA -0.220 56.087 56.400 -0.155 0.000 0.902 34 E CB 0.810 30.459 29.700 -0.084 0.000 0.972 34 E HN 0.274 nan 8.360 nan 0.000 0.439 35 S N 1.678 116.993 115.700 -0.641 0.000 2.608 35 S HA 0.076 4.547 4.470 0.002 0.000 0.261 35 S C 1.067 175.305 174.600 -0.603 0.000 1.314 35 S CA -0.417 57.061 58.200 -1.203 0.000 0.992 35 S CB 1.027 63.764 63.200 -0.771 0.000 0.935 35 S HN 0.507 nan 8.310 nan 0.000 0.564 36 T N 1.450 115.717 114.554 -0.477 0.000 2.665 36 T HA -0.062 4.289 4.350 0.002 0.000 0.268 36 T C 2.005 176.629 174.700 -0.127 0.000 1.035 36 T CA 1.877 63.874 62.100 -0.171 0.000 1.151 36 T CB -1.218 67.625 68.868 -0.042 0.000 0.862 36 T HN 0.870 nan 8.240 nan 0.000 0.438 37 G N 0.149 108.870 108.800 -0.131 0.000 2.422 37 G HA2 -0.160 3.801 3.960 0.002 0.000 0.218 37 G HA3 -0.160 3.801 3.960 0.002 0.000 0.218 37 G C 1.831 176.673 174.900 -0.096 0.000 1.140 37 G CA 1.084 46.131 45.100 -0.089 0.000 0.775 37 G HN 0.530 nan 8.290 nan 0.000 0.545 38 S N -0.134 115.484 115.700 -0.136 0.000 2.387 38 S HA -0.028 4.443 4.470 0.002 0.000 0.226 38 S C 2.181 176.727 174.600 -0.090 0.000 1.026 38 S CA 0.857 58.989 58.200 -0.113 0.000 0.972 38 S CB -0.146 62.972 63.200 -0.138 0.000 0.814 38 S HN 0.196 nan 8.310 nan 0.000 0.477 39 I N 1.653 122.163 120.570 -0.099 0.000 3.059 39 I HA 0.260 4.432 4.170 0.002 0.000 0.270 39 I C 2.106 178.193 176.117 -0.050 0.000 1.238 39 I CA 0.592 61.855 61.300 -0.061 0.000 1.478 39 I CB -0.639 37.335 38.000 -0.043 0.000 1.097 39 I HN 0.287 nan 8.210 nan 0.000 0.455 40 A N 0.745 123.534 122.820 -0.052 0.000 1.859 40 A HA -0.324 3.997 4.320 0.002 0.000 0.218 40 A C 2.363 179.922 177.584 -0.041 0.000 1.209 40 A CA 2.354 54.367 52.037 -0.039 0.000 0.639 40 A CB -0.784 18.193 19.000 -0.038 0.000 0.835 40 A HN 0.438 nan 8.150 nan 0.000 0.450 41 K N -1.337 119.037 120.400 -0.042 0.000 2.152 41 K HA -0.156 4.165 4.320 0.002 0.000 0.206 41 K C 2.344 178.917 176.600 -0.046 0.000 1.048 41 K CA 1.496 57.759 56.287 -0.041 0.000 0.933 41 K CB -0.143 32.335 32.500 -0.037 0.000 0.721 41 K HN 0.331 nan 8.250 nan 0.000 0.447 42 R N 0.999 121.469 120.500 -0.050 0.000 2.070 42 R HA -0.051 4.290 4.340 0.002 0.000 0.233 42 R C 2.091 178.343 176.300 -0.080 0.000 1.137 42 R CA 1.323 57.386 56.100 -0.061 0.000 0.945 42 R CB -0.318 29.943 30.300 -0.065 0.000 0.845 42 R HN 0.120 nan 8.270 nan 0.000 0.430 43 L N -0.046 121.131 121.223 -0.077 0.000 2.156 43 L HA -0.117 4.224 4.340 0.002 0.000 0.208 43 L C 2.593 179.411 176.870 -0.086 0.000 1.095 43 L CA 1.158 55.948 54.840 -0.083 0.000 0.770 43 L CB -0.455 41.580 42.059 -0.040 0.000 0.914 43 L HN 0.369 nan 8.230 nan 0.000 0.439 44 Q N 0.331 120.092 119.800 -0.064 0.000 2.170 44 Q HA -0.199 4.142 4.340 0.002 0.000 0.203 44 Q C 2.287 178.249 176.000 -0.063 0.000 0.976 44 Q CA 1.807 57.574 55.803 -0.059 0.000 0.858 44 Q CB 0.068 28.779 28.738 -0.044 0.000 0.907 44 Q HN 0.575 nan 8.270 nan 0.000 0.433 45 S N 0.278 115.941 115.700 -0.062 0.000 2.453 45 S HA -0.099 4.372 4.470 0.002 0.000 0.231 45 S C 1.590 176.147 174.600 -0.071 0.000 1.005 45 S CA 0.854 59.021 58.200 -0.056 0.000 0.949 45 S CB -0.447 62.726 63.200 -0.045 0.000 0.774 45 S HN 0.588 nan 8.310 nan 0.000 0.510 46 I N -2.546 117.964 120.570 -0.101 0.000 3.877 46 I HA 0.583 4.754 4.170 0.002 0.000 0.332 46 I C 0.896 176.915 176.117 -0.164 0.000 1.525 46 I CA -0.283 60.935 61.300 -0.137 0.000 1.146 46 I CB -0.451 37.438 38.000 -0.184 0.000 1.137 46 I HN 0.212 nan 8.210 nan 0.000 0.424 47 G N 2.127 110.853 108.800 -0.123 0.000 2.371 47 G HA2 -0.232 3.729 3.960 0.002 0.000 0.299 47 G HA3 -0.232 3.729 3.960 0.002 0.000 0.299 47 G C -0.081 174.731 174.900 -0.147 0.000 1.014 47 G CA 0.710 45.741 45.100 -0.116 0.000 1.097 47 G HN 0.530 nan 8.290 nan 0.000 0.512 48 T N 0.305 114.768 114.554 -0.152 0.000 2.841 48 T HA 0.427 4.778 4.350 0.002 0.000 0.285 48 T C 0.117 174.768 174.700 -0.081 0.000 0.991 48 T CA -0.699 61.303 62.100 -0.163 0.000 0.966 48 T CB 1.630 70.333 68.868 -0.276 0.000 0.962 48 T HN 0.411 nan 8.240 nan 0.000 0.438 49 E N 2.335 122.503 120.200 -0.054 0.000 2.465 49 E HA -0.037 4.314 4.350 0.002 0.000 0.260 49 E C 0.293 176.901 176.600 0.013 0.000 0.980 49 E CA -0.130 56.259 56.400 -0.018 0.000 0.927 49 E CB 0.348 30.042 29.700 -0.010 0.000 0.934 49 E HN 0.373 nan 8.360 nan 0.000 0.459 50 N N 3.083 121.792 118.700 0.015 0.000 3.050 50 N HA -0.020 4.721 4.740 0.002 0.000 0.289 50 N C -1.160 174.381 175.510 0.053 0.000 1.209 50 N CA -0.108 52.964 53.050 0.035 0.000 1.154 50 N CB 0.039 38.535 38.487 0.015 0.000 1.444 50 N HN 0.403 nan 8.380 nan 0.000 0.529 51 T N -1.873 112.726 114.554 0.076 0.000 2.952 51 T HA 0.251 4.602 4.350 0.002 0.000 0.286 51 T C 1.014 175.784 174.700 0.116 0.000 1.024 51 T CA -0.818 61.331 62.100 0.082 0.000 1.029 51 T CB 1.655 70.567 68.868 0.073 0.000 1.094 51 T HN 0.368 nan 8.240 nan 0.000 0.515 52 E N 0.069 120.337 120.200 0.113 0.000 2.118 52 E HA -0.250 4.101 4.350 0.002 0.000 0.195 52 E C 1.745 178.443 176.600 0.163 0.000 0.992 52 E CA 1.519 58.002 56.400 0.139 0.000 0.804 52 E CB -0.023 29.752 29.700 0.124 0.000 0.741 52 E HN 0.766 nan 8.360 nan 0.000 0.458 53 E N 0.945 121.234 120.200 0.148 0.000 2.072 53 E HA -0.172 4.179 4.350 0.002 0.000 0.191 53 E C 1.693 178.440 176.600 0.244 0.000 0.985 53 E CA 1.663 58.166 56.400 0.172 0.000 0.801 53 E CB -0.254 29.519 29.700 0.122 0.000 0.750 53 E HN 0.250 nan 8.360 nan 0.000 0.452 54 N N 0.401 119.246 118.700 0.241 0.000 2.188 54 N HA -0.088 4.653 4.740 0.002 0.000 0.184 54 N C 1.781 177.535 175.510 0.407 0.000 1.018 54 N CA 1.037 54.308 53.050 0.369 0.000 0.858 54 N CB -0.232 38.436 38.487 0.301 0.000 0.989 54 N HN 0.210 nan 8.380 nan 0.000 0.426 55 R N 0.656 121.327 120.500 0.284 0.000 2.075 55 R HA 0.019 4.361 4.340 0.002 0.000 0.232 55 R C 2.235 178.672 176.300 0.228 0.000 1.126 55 R CA 0.673 56.923 56.100 0.250 0.000 0.963 55 R CB -0.175 30.238 30.300 0.190 0.000 0.858 55 R HN 0.224 nan 8.270 nan 0.000 0.435 56 R N 0.240 120.893 120.500 0.256 0.000 2.096 56 R HA -0.156 4.185 4.340 0.002 0.000 0.235 56 R C 2.028 178.491 176.300 0.271 0.000 1.127 56 R CA 1.388 57.667 56.100 0.299 0.000 0.968 56 R CB -0.244 30.233 30.300 0.296 0.000 0.861 56 R HN 0.143 nan 8.270 nan 0.000 0.440 57 F N 0.343 120.367 119.950 0.123 0.000 2.113 57 F HA -0.214 4.314 4.527 0.002 0.000 0.297 57 F C 2.060 177.740 175.800 -0.200 0.000 1.103 57 F CA 1.413 59.433 58.000 0.034 0.000 1.248 57 F CB -0.639 38.436 39.000 0.126 0.000 0.999 57 F HN 0.047 nan 8.300 nan 0.000 0.475 58 Y N 1.128 121.206 120.300 -0.370 0.000 2.165 58 Y HA -0.212 4.340 4.550 0.002 0.000 0.286 58 Y C 2.426 177.977 175.900 -0.582 0.000 1.155 58 Y CA 1.796 59.438 58.100 -0.764 0.000 1.164 58 Y CB -0.606 37.558 38.460 -0.494 0.000 0.978 58 Y HN -0.108 nan 8.280 nan 0.000 0.513 59 R N 0.491 120.675 120.500 -0.527 0.000 2.096 59 R HA -0.162 4.179 4.340 0.002 0.000 0.235 59 R C 2.438 178.240 176.300 -0.830 0.000 1.127 59 R CA 1.677 57.340 56.100 -0.728 0.000 0.968 59 R CB -0.919 29.004 30.300 -0.629 0.000 0.861 59 R HN 0.617 nan 8.270 nan 0.000 0.440 60 Q N 0.353 119.789 119.800 -0.607 0.000 2.061 60 Q HA -0.174 4.167 4.340 0.002 0.000 0.204 60 Q C 2.017 177.715 176.000 -0.503 0.000 0.984 60 Q CA 1.739 57.317 55.803 -0.375 0.000 0.846 60 Q CB -0.263 28.409 28.738 -0.110 0.000 0.902 60 Q HN 0.421 nan 8.270 nan 0.000 0.421 61 L N 0.291 121.078 121.223 -0.727 0.000 2.013 61 L HA -0.246 4.095 4.340 0.002 0.000 0.212 61 L C 2.190 178.728 176.870 -0.553 0.000 1.073 61 L CA 1.421 55.852 54.840 -0.681 0.000 0.753 61 L CB -0.181 41.361 42.059 -0.862 0.000 0.890 61 L HN 0.357 nan 8.230 nan 0.000 0.432 62 L N -1.174 119.610 121.223 -0.732 0.000 2.044 62 L HA -0.200 4.141 4.340 0.002 0.000 0.205 62 L C 2.392 178.929 176.870 -0.554 0.000 1.075 62 L CA 0.627 54.978 54.840 -0.815 0.000 0.747 62 L CB -0.483 40.972 42.059 -1.007 0.000 0.903 62 L HN 0.249 nan 8.230 nan 0.000 0.435 63 L N -0.324 120.612 121.223 -0.478 0.000 2.275 63 L HA -0.109 4.232 4.340 0.002 0.000 0.215 63 L C 2.221 179.015 176.870 -0.127 0.000 1.119 63 L CA 1.750 56.420 54.840 -0.283 0.000 0.790 63 L CB -1.077 40.768 42.059 -0.357 0.000 0.919 63 L HN 0.392 nan 8.230 nan 0.000 0.443 64 T N -3.492 110.980 114.554 -0.137 0.000 3.223 64 T HA 0.542 4.893 4.350 0.002 0.000 0.259 64 T C 0.701 175.385 174.700 -0.028 0.000 1.015 64 T CA -0.006 62.060 62.100 -0.057 0.000 0.908 64 T CB -0.229 68.606 68.868 -0.054 0.000 1.054 64 T HN 0.136 nan 8.240 nan 0.000 0.567 65 A N 2.338 125.167 122.820 0.013 0.000 2.406 65 A HA 0.462 4.783 4.320 0.002 0.000 0.243 65 A C 0.548 178.157 177.584 0.041 0.000 1.082 65 A CA -0.470 51.605 52.037 0.064 0.000 0.786 65 A CB -0.214 18.913 19.000 0.211 0.000 1.029 65 A HN 0.768 nan 8.150 nan 0.000 0.495 66 D N 0.151 120.566 120.400 0.026 0.000 2.341 66 D HA -0.028 4.613 4.640 0.002 0.000 0.235 66 D C 0.064 176.369 176.300 0.009 0.000 1.265 66 D CA 0.115 54.123 54.000 0.014 0.000 0.888 66 D CB 0.340 41.145 40.800 0.008 0.000 1.192 66 D HN 0.427 nan 8.370 nan 0.000 0.462 67 D N -0.542 119.862 120.400 0.007 0.000 2.403 67 D HA -0.102 4.539 4.640 0.002 0.000 0.227 67 D C 1.612 177.910 176.300 -0.003 0.000 0.995 67 D CA 0.470 54.473 54.000 0.005 0.000 0.928 67 D CB -0.038 40.765 40.800 0.006 0.000 0.887 67 D HN 0.410 nan 8.370 nan 0.000 0.529 68 R N 0.195 120.688 120.500 -0.012 0.000 2.148 68 R HA -0.061 4.281 4.340 0.002 0.000 0.223 68 R C 2.276 178.553 176.300 -0.039 0.000 1.088 68 R CA 0.699 56.785 56.100 -0.024 0.000 0.985 68 R CB -0.024 30.257 30.300 -0.031 0.000 0.880 68 R HN 0.198 nan 8.270 nan 0.000 0.451 69 V N -1.440 118.446 119.914 -0.048 0.000 3.306 69 V HA -0.022 4.100 4.120 0.002 0.000 0.264 69 V C 1.149 177.235 176.094 -0.013 0.000 1.149 69 V CA 1.068 63.328 62.300 -0.067 0.000 1.143 69 V CB -0.379 31.386 31.823 -0.096 0.000 0.767 69 V HN 0.070 nan 8.190 nan 0.000 0.476 70 N N 2.178 120.878 118.700 -0.000 0.000 2.061 70 N HA -0.081 4.660 4.740 0.002 0.000 0.193 70 N C -0.659 174.856 175.510 0.008 0.000 1.030 70 N CA 2.459 55.515 53.050 0.009 0.000 0.856 70 N CB -1.752 36.739 38.487 0.008 0.000 1.023 70 N HN 0.474 nan 8.380 nan 0.000 0.424 71 P HA 0.152 nan 4.420 nan 0.000 0.241 71 P C 0.397 177.706 177.300 0.016 0.000 1.191 71 P CA 0.577 63.681 63.100 0.007 0.000 0.771 71 P CB 0.141 31.844 31.700 0.005 0.000 0.929 72 C N -1.488 117.826 119.300 0.023 0.000 2.558 72 C HA 0.220 4.681 4.460 0.002 0.000 0.288 72 C C 0.967 176.018 174.990 0.102 0.000 1.338 72 C CA -0.010 59.051 59.018 0.071 0.000 1.760 72 C CB -0.302 27.461 27.740 0.039 0.000 2.159 72 C HN 0.084 nan 8.230 nan 0.000 0.518 73 I N 2.117 122.719 120.570 0.053 0.000 2.330 73 I HA 0.276 4.447 4.170 0.002 0.000 0.286 73 I C 1.295 177.402 176.117 -0.017 0.000 1.025 73 I CA 0.218 61.541 61.300 0.038 0.000 1.197 73 I CB 0.334 38.389 38.000 0.092 0.000 1.358 73 I HN 0.264 nan 8.210 nan 0.000 0.467 74 G N 4.662 113.406 108.800 -0.093 0.000 2.603 74 G HA2 0.329 4.290 3.960 0.002 0.000 0.214 74 G HA3 0.329 4.290 3.960 0.002 0.000 0.214 74 G C 0.610 175.465 174.900 -0.075 0.000 1.140 74 G CA 0.311 45.352 45.100 -0.099 0.000 0.800 74 G HN 0.707 nan 8.290 nan 0.000 0.533 75 G N -1.420 107.342 108.800 -0.064 0.000 2.704 75 G HA2 0.492 4.453 3.960 0.002 0.000 0.293 75 G HA3 0.492 4.453 3.960 0.002 0.000 0.293 75 G C -2.117 172.873 174.900 0.150 0.000 1.421 75 G CA -0.390 44.753 45.100 0.071 0.000 0.870 75 G HN 0.347 nan 8.290 nan 0.000 0.492 76 V N 1.506 121.566 119.914 0.243 0.000 2.569 76 V HA 0.413 4.534 4.120 0.002 0.000 0.301 76 V C -0.249 175.887 176.094 0.069 0.000 1.044 76 V CA -0.554 61.819 62.300 0.121 0.000 0.874 76 V CB 1.523 33.355 31.823 0.015 0.000 1.002 76 V HN 0.679 nan 8.190 nan 0.000 0.424 77 I N 5.804 126.412 120.570 0.064 0.000 2.365 77 I HA 0.468 4.640 4.170 0.002 0.000 0.291 77 I C -0.386 175.676 176.117 -0.092 0.000 1.004 77 I CA -0.187 61.074 61.300 -0.065 0.000 1.311 77 I CB 1.002 39.028 38.000 0.043 0.000 1.401 77 I HN 0.346 nan 8.210 nan 0.000 0.491 78 L N 5.263 126.392 121.223 -0.157 0.000 2.323 78 L HA 0.533 4.874 4.340 0.002 0.000 0.265 78 L C -0.545 176.307 176.870 -0.030 0.000 1.012 78 L CA -0.809 53.971 54.840 -0.099 0.000 0.820 78 L CB 2.102 44.070 42.059 -0.153 0.000 1.334 78 L HN 0.393 nan 8.230 nan 0.000 0.427 79 F N -0.294 119.600 119.950 -0.093 0.000 2.377 79 F HA 0.245 4.773 4.527 0.002 0.000 0.328 79 F C 1.436 177.245 175.800 0.015 0.000 1.094 79 F CA -0.064 57.920 58.000 -0.027 0.000 1.093 79 F CB 0.874 39.882 39.000 0.014 0.000 1.214 79 F HN 0.542 nan 8.300 nan 0.000 0.518 80 H N 1.796 120.360 119.070 -0.843 0.000 2.292 80 H HA -0.247 4.310 4.556 0.002 0.000 0.292 80 H C 2.162 177.412 175.328 -0.131 0.000 1.100 80 H CA 2.680 58.458 56.048 -0.450 0.000 1.238 80 H CB -0.120 29.349 29.762 -0.489 0.000 1.355 80 H HN 0.831 nan 8.280 nan 0.000 0.484 81 E N -0.928 119.260 120.200 -0.020 0.000 2.065 81 E HA -0.227 4.124 4.350 0.002 0.000 0.201 81 E C 1.961 178.680 176.600 0.199 0.000 1.016 81 E CA 2.211 58.755 56.400 0.240 0.000 0.818 81 E CB -0.147 29.797 29.700 0.406 0.000 0.749 81 E HN 0.631 nan 8.360 nan 0.000 0.453 82 T N 1.424 116.091 114.554 0.188 0.000 2.833 82 T HA -0.154 4.197 4.350 0.002 0.000 0.269 82 T C 1.768 176.530 174.700 0.104 0.000 1.054 82 T CA 1.017 63.229 62.100 0.187 0.000 1.135 82 T CB -0.256 68.669 68.868 0.095 0.000 0.869 82 T HN 0.145 nan 8.240 nan 0.000 0.466 83 L N 0.256 121.390 121.223 -0.148 0.000 2.265 83 L HA -0.016 4.325 4.340 0.002 0.000 0.215 83 L C 0.953 177.465 176.870 -0.597 0.000 1.117 83 L CA 1.566 56.154 54.840 -0.419 0.000 0.782 83 L CB -0.496 41.143 42.059 -0.700 0.000 0.914 83 L HN 0.281 nan 8.230 nan 0.000 0.441 84 Y N -1.094 119.173 120.300 -0.054 0.000 2.607 84 Y HA 0.360 4.911 4.550 0.002 0.000 0.266 84 Y C 0.805 176.680 175.900 -0.042 0.000 1.178 84 Y CA -0.629 57.436 58.100 -0.058 0.000 1.226 84 Y CB -0.150 38.257 38.460 -0.088 0.000 1.144 84 Y HN 0.244 nan 8.280 nan 0.000 0.528 85 Q N 0.357 120.182 119.800 0.041 0.000 2.194 85 Q HA 0.544 4.885 4.340 0.002 0.000 0.245 85 Q C -0.600 175.081 176.000 -0.532 0.000 0.993 85 Q CA -0.955 54.793 55.803 -0.090 0.000 0.930 85 Q CB 1.941 30.755 28.738 0.126 0.000 1.238 85 Q HN 0.118 nan 8.270 nan 0.000 0.486 86 K N -0.213 119.794 120.400 -0.655 0.000 2.435 86 K HA 0.659 4.980 4.320 0.002 0.000 0.251 86 K C -1.076 175.032 176.600 -0.820 0.000 0.954 86 K CA -0.698 55.132 56.287 -0.762 0.000 0.820 86 K CB 1.977 34.282 32.500 -0.324 0.000 1.292 86 K HN 0.640 nan 8.250 nan 0.000 0.436 87 A N 0.702 123.149 122.820 -0.622 0.000 2.280 87 A HA 0.089 4.411 4.320 0.002 0.000 0.268 87 A C 0.403 177.940 177.584 -0.079 0.000 1.111 87 A CA -0.065 51.861 52.037 -0.185 0.000 0.814 87 A CB 0.031 19.029 19.000 -0.003 0.000 1.093 87 A HN 0.832 nan 8.150 nan 0.000 0.498 88 D N 0.078 120.491 120.400 0.022 0.000 2.221 88 D HA -0.146 4.496 4.640 0.002 0.000 0.204 88 D C 0.932 177.240 176.300 0.013 0.000 0.982 88 D CA 1.837 55.863 54.000 0.043 0.000 0.857 88 D CB -0.245 40.609 40.800 0.091 0.000 0.934 88 D HN 0.718 nan 8.370 nan 0.000 0.475 89 D N -1.130 119.270 120.400 0.000 0.000 2.336 89 D HA 0.110 4.751 4.640 0.002 0.000 0.229 89 D C 1.546 177.831 176.300 -0.025 0.000 1.061 89 D CA 0.766 54.763 54.000 -0.005 0.000 0.875 89 D CB -0.173 40.627 40.800 0.000 0.000 0.904 89 D HN 0.204 nan 8.370 nan 0.000 0.525 90 G N 0.199 108.969 108.800 -0.050 0.000 2.199 90 G HA2 -0.347 3.614 3.960 0.002 0.000 0.254 90 G HA3 -0.347 3.614 3.960 0.002 0.000 0.254 90 G C 0.245 175.091 174.900 -0.091 0.000 0.982 90 G CA -0.078 44.983 45.100 -0.065 0.000 0.632 90 G HN 0.482 nan 8.290 nan 0.000 0.529 91 R N 1.965 122.408 120.500 -0.093 0.000 2.389 91 R HA 0.430 4.771 4.340 0.002 0.000 0.295 91 R C -2.193 174.003 176.300 -0.174 0.000 1.075 91 R CA -1.333 54.711 56.100 -0.093 0.000 1.005 91 R CB 0.647 30.918 30.300 -0.049 0.000 0.987 91 R HN 0.206 nan 8.270 nan 0.000 0.452 92 P HA -0.062 nan 4.420 nan 0.000 0.268 92 P C 0.122 177.343 177.300 -0.132 0.000 1.205 92 P CA -0.017 62.963 63.100 -0.199 0.000 0.771 92 P CB 0.460 32.097 31.700 -0.105 0.000 0.858 93 F N 2.977 122.882 119.950 -0.076 0.000 2.154 93 F HA -0.111 4.417 4.527 0.002 0.000 0.301 93 F C -0.436 175.306 175.800 -0.097 0.000 1.087 93 F CA 1.610 59.555 58.000 -0.092 0.000 1.274 93 F CB -2.838 36.096 39.000 -0.109 0.000 1.009 93 F HN 0.382 nan 8.300 nan 0.000 0.485 94 P HA -0.208 nan 4.420 nan 0.000 0.216 94 P C 1.728 179.033 177.300 0.007 0.000 1.153 94 P CA 1.649 64.744 63.100 -0.008 0.000 0.848 94 P CB -0.159 31.500 31.700 -0.068 0.000 0.787 95 Q N -0.153 119.650 119.800 0.005 0.000 2.079 95 Q HA -0.125 4.216 4.340 0.002 0.000 0.200 95 Q C 1.887 177.900 176.000 0.023 0.000 0.974 95 Q CA 1.521 57.328 55.803 0.006 0.000 0.840 95 Q CB -0.477 28.257 28.738 -0.007 0.000 0.898 95 Q HN 0.009 nan 8.270 nan 0.000 0.430 96 V N 1.110 121.052 119.914 0.047 0.000 2.287 96 V HA -0.306 3.815 4.120 0.002 0.000 0.248 96 V C 2.317 178.437 176.094 0.043 0.000 1.053 96 V CA 1.857 64.193 62.300 0.061 0.000 1.027 96 V CB -0.515 31.388 31.823 0.134 0.000 0.646 96 V HN 0.397 nan 8.190 nan 0.000 0.447 97 I N -0.526 120.068 120.570 0.040 0.000 2.179 97 I HA -0.267 3.904 4.170 0.002 0.000 0.242 97 I C 2.574 178.706 176.117 0.024 0.000 1.088 97 I CA 1.722 63.035 61.300 0.021 0.000 1.357 97 I CB -0.401 37.604 38.000 0.007 0.000 1.051 97 I HN 0.267 nan 8.210 nan 0.000 0.409 98 K N 0.559 120.972 120.400 0.022 0.000 2.057 98 K HA -0.139 4.183 4.320 0.002 0.000 0.206 98 K C 2.214 178.826 176.600 0.019 0.000 1.050 98 K CA 1.794 58.093 56.287 0.021 0.000 0.935 98 K CB -0.263 32.248 32.500 0.017 0.000 0.715 98 K HN 0.388 nan 8.250 nan 0.000 0.439 99 S N 1.249 116.959 115.700 0.018 0.000 2.469 99 S HA -0.104 4.367 4.470 0.002 0.000 0.238 99 S C 1.402 176.012 174.600 0.016 0.000 0.998 99 S CA 1.002 59.212 58.200 0.015 0.000 0.957 99 S CB -0.121 63.088 63.200 0.014 0.000 0.764 99 S HN 0.215 nan 8.310 nan 0.000 0.514 100 K N 0.714 121.126 120.400 0.019 0.000 2.410 100 K HA 0.330 4.651 4.320 0.002 0.000 0.200 100 K C 1.048 177.659 176.600 0.019 0.000 1.023 100 K CA 0.284 56.583 56.287 0.020 0.000 1.149 100 K CB 0.027 32.541 32.500 0.025 0.000 0.859 100 K HN 0.489 nan 8.250 nan 0.000 0.514 101 G N 1.085 109.896 108.800 0.018 0.000 2.143 101 G HA2 -0.243 3.718 3.960 0.002 0.000 0.248 101 G HA3 -0.243 3.718 3.960 0.002 0.000 0.248 101 G C 0.262 175.173 174.900 0.018 0.000 0.991 101 G CA -0.048 45.062 45.100 0.016 0.000 0.689 101 G HN 0.482 nan 8.290 nan 0.000 0.522 102 G N -1.180 107.636 108.800 0.027 0.000 2.410 102 G HA2 0.694 4.656 3.960 0.002 0.000 0.330 102 G HA3 0.694 4.656 3.960 0.002 0.000 0.330 102 G C -0.112 174.823 174.900 0.057 0.000 1.142 102 G CA -0.139 44.983 45.100 0.036 0.000 0.902 102 G HN 0.853 nan 8.290 nan 0.000 0.491 103 V N 1.064 121.033 119.914 0.091 0.000 2.567 103 V HA 0.258 4.379 4.120 0.002 0.000 0.289 103 V C 0.344 176.580 176.094 0.237 0.000 1.049 103 V CA -0.613 61.782 62.300 0.159 0.000 0.969 103 V CB 1.539 33.473 31.823 0.184 0.000 0.995 103 V HN 0.468 nan 8.190 nan 0.000 0.471 104 V N 3.848 123.832 119.914 0.116 0.000 2.498 104 V HA 0.655 4.776 4.120 0.002 0.000 0.279 104 V C 0.792 176.666 176.094 -0.366 0.000 1.048 104 V CA 0.087 62.356 62.300 -0.053 0.000 0.967 104 V CB 1.190 32.958 31.823 -0.092 0.000 0.988 104 V HN 1.023 nan 8.190 nan 0.000 0.473 105 G N 3.714 112.048 108.800 -0.777 0.000 2.473 105 G HA2 0.726 4.688 3.960 0.002 0.000 0.321 105 G HA3 0.726 4.688 3.960 0.002 0.000 0.321 105 G C -1.555 172.876 174.900 -0.781 0.000 1.200 105 G CA -0.533 43.577 45.100 -1.649 0.000 0.963 105 G HN 0.585 nan 8.290 nan 0.000 0.483 106 I N 0.055 120.230 120.570 -0.658 0.000 2.534 106 I HA 0.423 4.594 4.170 0.002 0.000 0.288 106 I C -0.230 175.707 176.117 -0.299 0.000 1.077 106 I CA -1.288 59.716 61.300 -0.493 0.000 1.051 106 I CB 1.992 39.538 38.000 -0.756 0.000 1.234 106 I HN 0.380 nan 8.210 nan 0.000 0.425 107 K N 6.381 126.673 120.400 -0.180 0.000 2.339 107 K HA 0.316 4.637 4.320 0.002 0.000 0.286 107 K C 0.294 176.874 176.600 -0.034 0.000 1.050 107 K CA 0.168 56.428 56.287 -0.046 0.000 0.956 107 K CB 0.942 33.467 32.500 0.042 0.000 0.990 107 K HN 0.639 nan 8.250 nan 0.000 0.475 108 V N -0.000 119.947 119.914 0.055 0.000 3.556 108 V HA 0.084 4.205 4.120 0.002 0.000 0.287 108 V C 0.215 176.350 176.094 0.069 0.000 1.422 108 V CA -0.000 62.393 62.300 0.155 0.000 1.038 108 V CB -0.442 31.590 31.823 0.348 0.000 0.850 108 V HN 0.810 nan 8.190 nan 0.000 0.437 109 D N 0.850 121.124 120.400 -0.209 0.000 2.360 109 D HA 0.212 4.853 4.640 0.002 0.000 0.242 109 D C 0.240 176.304 176.300 -0.392 0.000 1.184 109 D CA -0.277 53.276 54.000 -0.745 0.000 0.930 109 D CB 0.696 40.625 40.800 -1.452 0.000 1.161 109 D HN 0.239 nan 8.370 nan 0.000 0.447 110 K N 0.529 120.683 120.400 -0.411 0.000 2.861 110 K HA 0.433 4.754 4.320 0.002 0.000 0.210 110 K C 0.116 176.603 176.600 -0.188 0.000 1.112 110 K CA -0.313 55.861 56.287 -0.189 0.000 1.076 110 K CB 0.561 33.001 32.500 -0.099 0.000 0.853 110 K HN 0.745 nan 8.250 nan 0.000 0.463 111 G N 0.752 109.396 108.800 -0.262 0.000 2.781 111 G HA2 -0.239 3.722 3.960 0.002 0.000 0.683 111 G HA3 -0.239 3.722 3.960 0.002 0.000 0.683 111 G C -0.236 174.549 174.900 -0.191 0.000 1.390 111 G CA -0.531 44.451 45.100 -0.197 0.000 0.850 111 G HN 0.207 nan 8.290 nan 0.000 0.557 112 V N -1.711 118.124 119.914 -0.131 0.000 2.904 112 V HA 0.882 5.004 4.120 0.002 0.000 0.305 112 V C 1.000 177.062 176.094 -0.053 0.000 1.067 112 V CA 0.111 62.358 62.300 -0.088 0.000 1.044 112 V CB 1.214 32.998 31.823 -0.064 0.000 1.050 112 V HN 2.262 nan 8.190 nan 0.000 0.475 113 V N -0.728 119.170 119.914 -0.027 0.000 2.925 113 V HA 0.732 4.853 4.120 0.002 0.000 0.311 113 V C -2.762 173.332 176.094 -0.000 0.000 1.104 113 V CA -2.230 60.063 62.300 -0.012 0.000 0.954 113 V CB 1.820 33.642 31.823 -0.002 0.000 1.022 113 V HN 0.893 nan 8.190 nan 0.000 0.427 114 P HA 0.297 nan 4.420 nan 0.000 0.271 114 P C -0.723 176.585 177.300 0.013 0.000 1.216 114 P CA -0.066 63.038 63.100 0.007 0.000 0.771 114 P CB 1.118 32.822 31.700 0.006 0.000 0.864 115 L N 2.808 124.041 121.223 0.016 0.000 2.261 115 L HA 0.362 4.703 4.340 0.002 0.000 0.289 115 L C 1.064 177.945 176.870 0.018 0.000 1.059 115 L CA -0.776 54.076 54.840 0.020 0.000 0.816 115 L CB 0.807 42.879 42.059 0.023 0.000 1.191 115 L HN 0.432 nan 8.230 nan 0.000 0.431 116 A N 2.686 125.516 122.820 0.017 0.000 2.498 116 A HA 0.449 4.770 4.320 0.002 0.000 0.239 116 A C 1.263 178.857 177.584 0.017 0.000 1.068 116 A CA 0.663 52.709 52.037 0.016 0.000 0.766 116 A CB 0.132 19.140 19.000 0.014 0.000 1.003 116 A HN 1.116 nan 8.150 nan 0.000 0.497 117 G N 0.836 109.646 108.800 0.017 0.000 2.157 117 G HA2 -0.120 3.841 3.960 0.002 0.000 0.248 117 G HA3 -0.120 3.841 3.960 0.002 0.000 0.248 117 G C 0.470 175.382 174.900 0.021 0.000 0.979 117 G CA 1.225 46.335 45.100 0.017 0.000 0.650 117 G HN 2.259 nan 8.290 nan 0.000 0.529 118 T N -2.666 111.903 114.554 0.025 0.000 2.940 118 T HA 0.567 4.918 4.350 0.002 0.000 0.288 118 T C 0.069 174.791 174.700 0.038 0.000 1.045 118 T CA -0.096 62.023 62.100 0.033 0.000 1.018 118 T CB 1.887 70.773 68.868 0.031 0.000 1.151 118 T HN 0.274 nan 8.240 nan 0.000 0.529 119 N N 0.224 118.955 118.700 0.052 0.000 2.968 119 N HA 0.318 5.059 4.740 0.002 0.000 0.271 119 N C 1.181 176.711 175.510 0.034 0.000 1.174 119 N CA 0.284 53.364 53.050 0.051 0.000 1.096 119 N CB -0.822 37.709 38.487 0.074 0.000 1.403 119 N HN 1.162 nan 8.380 nan 0.000 0.522 120 G N 1.548 110.363 108.800 0.026 0.000 2.179 120 G HA2 -0.285 3.676 3.960 0.002 0.000 0.257 120 G HA3 -0.285 3.676 3.960 0.002 0.000 0.257 120 G C -0.163 174.747 174.900 0.016 0.000 1.010 120 G CA 0.186 45.297 45.100 0.018 0.000 0.736 120 G HN 0.622 nan 8.290 nan 0.000 0.513 121 E N -0.038 120.174 120.200 0.021 0.000 2.314 121 E HA 0.631 4.982 4.350 0.002 0.000 0.262 121 E C 0.739 177.348 176.600 0.016 0.000 1.093 121 E CA 0.200 56.611 56.400 0.019 0.000 0.908 121 E CB 0.989 30.704 29.700 0.025 0.000 1.091 121 E HN 0.458 nan 8.360 nan 0.000 0.425 122 T N -2.074 112.488 114.554 0.014 0.000 2.865 122 T HA 0.546 4.897 4.350 0.002 0.000 0.294 122 T C -0.254 174.459 174.700 0.022 0.000 1.119 122 T CA -0.796 61.312 62.100 0.013 0.000 1.007 122 T CB 1.969 70.837 68.868 -0.000 0.000 1.225 122 T HN 0.388 nan 8.240 nan 0.000 0.515 123 T N -0.597 113.973 114.554 0.028 0.000 2.773 123 T HA 0.727 5.078 4.350 0.002 0.000 0.278 123 T C -1.060 173.668 174.700 0.047 0.000 1.011 123 T CA -0.431 61.701 62.100 0.054 0.000 1.014 123 T CB 1.667 70.576 68.868 0.068 0.000 1.293 123 T HN 0.865 nan 8.240 nan 0.000 0.554 124 T N 1.863 116.481 114.554 0.107 0.000 2.863 124 T HA 0.573 4.924 4.350 0.002 0.000 0.285 124 T C -0.782 173.988 174.700 0.117 0.000 1.009 124 T CA -0.722 61.388 62.100 0.017 0.000 0.989 124 T CB 1.600 70.408 68.868 -0.100 0.000 1.004 124 T HN 0.728 nan 8.240 nan 0.000 0.455 125 Q N 0.623 120.387 119.800 -0.060 0.000 2.240 125 Q HA 0.785 5.126 4.340 0.002 0.000 0.260 125 Q C 0.477 176.423 176.000 -0.090 0.000 1.018 125 Q CA -1.005 54.826 55.803 0.047 0.000 0.898 125 Q CB 1.521 30.270 28.738 0.019 0.000 1.301 125 Q HN 0.860 nan 8.270 nan 0.000 0.469 126 G N -0.305 108.593 108.800 0.164 0.000 2.507 126 G HA2 -0.150 3.811 3.960 0.002 0.000 0.205 126 G HA3 -0.150 3.811 3.960 0.002 0.000 0.205 126 G C 0.367 175.528 174.900 0.435 0.000 0.996 126 G CA 0.015 45.223 45.100 0.180 0.000 0.776 126 G HN 0.486 nan 8.290 nan 0.000 0.532 127 L N 0.747 122.219 121.223 0.415 0.000 2.313 127 L HA 0.195 4.536 4.340 0.002 0.000 0.214 127 L C 0.467 177.434 176.870 0.162 0.000 1.119 127 L CA 0.242 55.239 54.840 0.263 0.000 0.809 127 L CB -0.264 41.889 42.059 0.156 0.000 0.933 127 L HN 0.046 nan 8.230 nan 0.000 0.449 128 D N 1.407 121.887 120.400 0.133 0.000 2.434 128 D HA 0.189 4.830 4.640 0.002 0.000 0.252 128 D C 1.274 177.618 176.300 0.074 0.000 1.185 128 D CA 1.156 55.207 54.000 0.084 0.000 0.886 128 D CB 0.813 41.651 40.800 0.063 0.000 1.148 128 D HN 0.289 nan 8.370 nan 0.000 0.483 129 G N 2.082 110.916 108.800 0.056 0.000 2.166 129 G HA2 -0.351 3.610 3.960 0.002 0.000 0.260 129 G HA3 -0.351 3.610 3.960 0.002 0.000 0.260 129 G C 1.021 175.955 174.900 0.056 0.000 0.986 129 G CA 0.542 45.666 45.100 0.040 0.000 0.683 129 G HN 0.512 nan 8.290 nan 0.000 0.527 130 L N 1.134 122.414 121.223 0.095 0.000 2.079 130 L HA 0.080 4.421 4.340 0.002 0.000 0.210 130 L C 2.726 179.655 176.870 0.099 0.000 1.081 130 L CA 3.087 58.009 54.840 0.136 0.000 0.752 130 L CB -0.857 41.317 42.059 0.192 0.000 0.896 130 L HN 0.391 nan 8.230 nan 0.000 0.433 131 S N -0.800 114.939 115.700 0.064 0.000 2.359 131 S HA -0.222 4.249 4.470 0.002 0.000 0.224 131 S C 1.860 176.477 174.600 0.028 0.000 1.035 131 S CA 1.588 59.814 58.200 0.044 0.000 1.018 131 S CB -0.229 62.988 63.200 0.029 0.000 0.876 131 S HN 0.597 nan 8.310 nan 0.000 0.448 132 E N 1.000 121.206 120.200 0.010 0.000 2.077 132 E HA -0.031 4.320 4.350 0.002 0.000 0.193 132 E C 2.384 178.952 176.600 -0.055 0.000 0.989 132 E CA 0.967 57.357 56.400 -0.017 0.000 0.800 132 E CB -0.198 29.488 29.700 -0.024 0.000 0.746 132 E HN 0.429 nan 8.360 nan 0.000 0.452 133 R N -0.282 120.182 120.500 -0.060 0.000 2.081 133 R HA -0.085 4.256 4.340 0.002 0.000 0.235 133 R C 2.382 178.586 176.300 -0.161 0.000 1.131 133 R CA 1.382 57.366 56.100 -0.193 0.000 0.960 133 R CB -0.721 29.533 30.300 -0.076 0.000 0.856 133 R HN 0.280 nan 8.270 nan 0.000 0.436 134 C N 0.098 119.444 119.300 0.077 0.000 2.429 134 C HA -0.062 4.399 4.460 0.002 0.000 0.277 134 C C 2.946 178.000 174.990 0.106 0.000 1.262 134 C CA 0.785 59.911 59.018 0.180 0.000 1.733 134 C CB -0.953 26.874 27.740 0.145 0.000 2.010 134 C HN 0.586 nan 8.230 nan 0.000 0.483 135 A N -0.222 122.623 122.820 0.042 0.000 1.940 135 A HA -0.259 4.062 4.320 0.002 0.000 0.219 135 A C 2.053 179.650 177.584 0.021 0.000 1.176 135 A CA 2.241 54.295 52.037 0.029 0.000 0.631 135 A CB -0.614 18.392 19.000 0.010 0.000 0.814 135 A HN 0.609 nan 8.150 nan 0.000 0.446 136 Q N -1.402 118.378 119.800 -0.032 0.000 2.083 136 Q HA -0.116 4.225 4.340 0.002 0.000 0.198 136 Q C 1.707 177.733 176.000 0.044 0.000 0.969 136 Q CA 1.729 57.508 55.803 -0.041 0.000 0.838 136 Q CB -0.543 28.112 28.738 -0.139 0.000 0.900 136 Q HN 0.666 nan 8.270 nan 0.000 0.436 137 Y N 0.421 120.765 120.300 0.072 0.000 2.224 137 Y HA -0.148 4.403 4.550 0.002 0.000 0.289 137 Y C 2.184 178.086 175.900 0.003 0.000 1.146 137 Y CA 1.505 59.628 58.100 0.037 0.000 1.182 137 Y CB -0.534 37.940 38.460 0.023 0.000 0.983 137 Y HN 0.123 nan 8.280 nan 0.000 0.524 138 K N 0.920 121.425 120.400 0.176 0.000 2.026 138 K HA -0.170 4.152 4.320 0.002 0.000 0.208 138 K C 1.850 178.493 176.600 0.072 0.000 1.048 138 K CA 1.728 58.074 56.287 0.099 0.000 0.929 138 K CB -0.202 32.345 32.500 0.079 0.000 0.713 138 K HN 0.144 nan 8.250 nan 0.000 0.439 139 K N 0.196 120.638 120.400 0.070 0.000 2.147 139 K HA -0.100 4.222 4.320 0.002 0.000 0.205 139 K C 0.728 177.364 176.600 0.059 0.000 1.049 139 K CA 1.466 57.786 56.287 0.054 0.000 0.936 139 K CB 0.006 32.533 32.500 0.046 0.000 0.722 139 K HN 0.228 nan 8.250 nan 0.000 0.446 140 D N -0.893 119.557 120.400 0.083 0.000 2.325 140 D HA 0.080 4.722 4.640 0.002 0.000 0.225 140 D C 0.868 177.162 176.300 -0.009 0.000 1.096 140 D CA 0.581 54.619 54.000 0.062 0.000 0.844 140 D CB 0.915 41.794 40.800 0.133 0.000 0.925 140 D HN 0.407 nan 8.370 nan 0.000 0.513 141 G N 0.093 108.894 108.800 0.003 0.000 2.201 141 G HA2 -0.137 3.825 3.960 0.002 0.000 0.212 141 G HA3 -0.137 3.825 3.960 0.002 0.000 0.212 141 G C 0.477 175.355 174.900 -0.037 0.000 0.994 141 G CA -0.054 45.033 45.100 -0.022 0.000 0.644 141 G HN 0.554 nan 8.290 nan 0.000 0.508 142 A N 0.145 122.940 122.820 -0.042 0.000 2.310 142 A HA 0.679 5.000 4.320 0.002 0.000 0.299 142 A C 0.619 178.195 177.584 -0.013 0.000 1.147 142 A CA 0.385 52.368 52.037 -0.089 0.000 0.818 142 A CB 0.635 19.532 19.000 -0.171 0.000 1.096 142 A HN 0.096 nan 8.150 nan 0.000 0.495 143 D N 0.091 120.500 120.400 0.015 0.000 2.500 143 D HA 0.213 4.855 4.640 0.002 0.000 0.218 143 D C -0.450 175.976 176.300 0.210 0.000 1.140 143 D CA 0.804 54.872 54.000 0.114 0.000 0.830 143 D CB 0.455 41.342 40.800 0.144 0.000 1.055 143 D HN 0.540 nan 8.370 nan 0.000 0.512 144 F N 0.071 120.022 119.950 0.002 0.000 2.643 144 F HA 0.788 5.316 4.527 0.002 0.000 0.314 144 F C -1.485 174.330 175.800 0.025 0.000 1.096 144 F CA -1.482 56.524 58.000 0.009 0.000 0.953 144 F CB 1.195 40.193 39.000 -0.004 0.000 1.345 144 F HN -0.192 nan 8.300 nan 0.000 0.468 145 A N 1.891 124.845 122.820 0.223 0.000 2.435 145 A HA 0.835 5.156 4.320 0.002 0.000 0.296 145 A C -1.547 176.248 177.584 0.352 0.000 1.147 145 A CA -0.896 51.239 52.037 0.163 0.000 0.775 145 A CB 1.998 21.168 19.000 0.284 0.000 1.340 145 A HN 0.813 nan 8.150 nan 0.000 0.427 146 K N 0.933 121.487 120.400 0.257 0.000 2.427 146 K HA 0.397 4.718 4.320 0.002 0.000 0.252 146 K C -2.290 174.375 176.600 0.108 0.000 0.931 146 K CA -0.366 56.053 56.287 0.220 0.000 0.793 146 K CB 1.771 34.346 32.500 0.124 0.000 1.211 146 K HN 0.812 nan 8.250 nan 0.000 0.426 147 W N 6.312 127.438 121.300 -0.290 0.000 2.968 147 W HA 0.370 5.031 4.660 0.002 0.000 0.337 147 W C -1.551 174.782 176.519 -0.309 0.000 1.060 147 W CA -0.558 56.461 57.345 -0.545 0.000 1.240 147 W CB 1.179 29.712 29.460 -1.544 0.000 1.370 147 W HN 0.714 nan 8.180 nan 0.000 0.459 148 R N 5.286 125.639 120.500 -0.246 0.000 2.295 148 R HA 0.616 4.957 4.340 0.002 0.000 0.324 148 R C -1.174 175.068 176.300 -0.097 0.000 0.968 148 R CA -0.021 56.020 56.100 -0.098 0.000 0.837 148 R CB 0.879 31.119 30.300 -0.100 0.000 1.133 148 R HN 0.436 nan 8.270 nan 0.000 0.450 149 C N 3.903 123.234 119.300 0.052 0.000 2.391 149 C HA 0.621 5.082 4.460 0.002 0.000 0.339 149 C C -0.459 174.544 174.990 0.021 0.000 1.205 149 C CA -0.548 58.508 59.018 0.062 0.000 1.937 149 C CB 1.532 29.349 27.740 0.127 0.000 2.341 149 C HN 0.562 nan 8.230 nan 0.000 0.516 150 V N 4.386 124.306 119.914 0.009 0.000 2.540 150 V HA 0.582 4.703 4.120 0.002 0.000 0.302 150 V C -0.388 175.712 176.094 0.010 0.000 1.035 150 V CA -0.328 61.975 62.300 0.004 0.000 0.873 150 V CB 1.463 33.279 31.823 -0.011 0.000 0.992 150 V HN 0.690 nan 8.190 nan 0.000 0.428 151 L N 3.784 125.013 121.223 0.011 0.000 2.354 151 L HA 0.713 5.054 4.340 0.002 0.000 0.264 151 L C -0.481 176.392 176.870 0.006 0.000 1.008 151 L CA -0.736 54.110 54.840 0.010 0.000 0.819 151 L CB 2.495 44.559 42.059 0.008 0.000 1.339 151 L HN 0.556 nan 8.230 nan 0.000 0.420 152 K N 1.892 122.294 120.400 0.003 0.000 2.427 152 K HA 0.586 4.907 4.320 0.002 0.000 0.252 152 K C -1.330 175.258 176.600 -0.020 0.000 0.931 152 K CA -0.590 55.697 56.287 -0.000 0.000 0.793 152 K CB 1.963 34.469 32.500 0.010 0.000 1.211 152 K HN 0.483 nan 8.250 nan 0.000 0.426 153 I N 3.358 123.892 120.570 -0.059 0.000 2.325 153 I HA 0.369 4.540 4.170 0.002 0.000 0.291 153 I C 0.584 176.671 176.117 -0.051 0.000 1.019 153 I CA -0.027 61.197 61.300 -0.126 0.000 1.302 153 I CB 1.370 39.112 38.000 -0.430 0.000 1.401 153 I HN 0.807 nan 8.210 nan 0.000 0.485 154 G N 3.910 112.694 108.800 -0.028 0.000 2.782 154 G HA2 0.189 4.150 3.960 0.002 0.000 0.304 154 G HA3 0.189 4.150 3.960 0.002 0.000 0.304 154 G C 0.130 175.007 174.900 -0.038 0.000 1.315 154 G CA -0.345 44.745 45.100 -0.017 0.000 0.791 154 G HN 0.552 nan 8.290 nan 0.000 0.519 155 E N -1.111 119.020 120.200 -0.115 0.000 2.110 155 E HA -0.117 4.234 4.350 0.002 0.000 0.193 155 E C 1.073 177.603 176.600 -0.117 0.000 0.988 155 E CA 1.359 57.637 56.400 -0.203 0.000 0.804 155 E CB -0.037 29.396 29.700 -0.445 0.000 0.745 155 E HN 0.634 nan 8.360 nan 0.000 0.458 156 H N -1.262 117.819 119.070 0.019 0.000 2.785 156 H HA 0.168 4.726 4.556 0.002 0.000 0.268 156 H C -0.518 174.821 175.328 0.018 0.000 1.153 156 H CA 0.009 56.068 56.048 0.019 0.000 1.111 156 H CB 0.969 30.741 29.762 0.017 0.000 1.633 156 H HN 0.018 nan 8.280 nan 0.000 0.576 157 T N -0.988 113.625 114.554 0.098 0.000 2.907 157 T HA 0.365 4.716 4.350 0.002 0.000 0.292 157 T C -3.090 171.630 174.700 0.033 0.000 1.043 157 T CA -2.522 59.615 62.100 0.060 0.000 1.003 157 T CB 2.921 71.813 68.868 0.040 0.000 1.084 157 T HN -0.167 nan 8.240 nan 0.000 0.483 158 P HA 0.235 nan 4.420 nan 0.000 0.280 158 P C 0.157 177.483 177.300 0.043 0.000 1.244 158 P CA -0.247 62.871 63.100 0.030 0.000 0.784 158 P CB 0.872 32.582 31.700 0.017 0.000 0.913 159 S N 2.080 117.807 115.700 0.044 0.000 2.624 159 S HA 0.355 4.827 4.470 0.002 0.000 0.263 159 S C 1.641 176.259 174.600 0.031 0.000 1.287 159 S CA -0.032 58.193 58.200 0.042 0.000 0.990 159 S CB 0.482 63.706 63.200 0.040 0.000 0.950 159 S HN 0.506 nan 8.310 nan 0.000 0.561 160 A N 0.782 123.618 122.820 0.027 0.000 1.908 160 A HA -0.073 4.248 4.320 0.002 0.000 0.218 160 A C 2.065 179.660 177.584 0.018 0.000 1.181 160 A CA 1.765 53.815 52.037 0.021 0.000 0.627 160 A CB -1.134 17.877 19.000 0.018 0.000 0.818 160 A HN 0.983 nan 8.150 nan 0.000 0.445 161 L N -0.275 120.959 121.223 0.019 0.000 2.017 161 L HA -0.056 4.285 4.340 0.002 0.000 0.208 161 L C 2.651 179.533 176.870 0.020 0.000 1.073 161 L CA 2.344 57.196 54.840 0.019 0.000 0.745 161 L CB -0.865 41.205 42.059 0.019 0.000 0.894 161 L HN 0.335 nan 8.230 nan 0.000 0.432 162 A N -0.156 122.678 122.820 0.022 0.000 1.908 162 A HA -0.194 4.127 4.320 0.002 0.000 0.218 162 A C 2.285 179.880 177.584 0.018 0.000 1.181 162 A CA 2.207 54.258 52.037 0.023 0.000 0.627 162 A CB -0.927 18.087 19.000 0.024 0.000 0.818 162 A HN 0.542 nan 8.150 nan 0.000 0.445 163 I N -1.021 119.557 120.570 0.014 0.000 2.142 163 I HA -0.269 3.902 4.170 0.002 0.000 0.240 163 I C 2.780 178.898 176.117 0.002 0.000 1.078 163 I CA 1.658 62.962 61.300 0.006 0.000 1.343 163 I CB -0.344 37.658 38.000 0.004 0.000 1.046 163 I HN 0.391 nan 8.210 nan 0.000 0.405 164 M N 0.965 120.569 119.600 0.007 0.000 2.086 164 M HA -0.241 4.240 4.480 0.002 0.000 0.261 164 M C 2.228 178.534 176.300 0.009 0.000 1.067 164 M CA 2.151 57.455 55.300 0.008 0.000 1.116 164 M CB -0.763 31.845 32.600 0.013 0.000 1.348 164 M HN 0.171 nan 8.290 nan 0.000 0.407 165 E N 0.653 120.862 120.200 0.016 0.000 2.072 165 E HA -0.155 4.196 4.350 0.002 0.000 0.191 165 E C 1.652 178.263 176.600 0.019 0.000 0.985 165 E CA 1.881 58.294 56.400 0.021 0.000 0.801 165 E CB -0.537 29.181 29.700 0.030 0.000 0.750 165 E HN 0.569 nan 8.360 nan 0.000 0.452 166 N N 0.128 118.841 118.700 0.022 0.000 2.188 166 N HA -0.126 4.615 4.740 0.002 0.000 0.184 166 N C 1.690 177.193 175.510 -0.013 0.000 1.018 166 N CA 1.364 54.432 53.050 0.031 0.000 0.858 166 N CB -0.246 38.262 38.487 0.036 0.000 0.989 166 N HN 0.324 nan 8.380 nan 0.000 0.426 167 A N 1.325 124.125 122.820 -0.033 0.000 1.933 167 A HA -0.173 4.148 4.320 0.002 0.000 0.218 167 A C 2.116 179.633 177.584 -0.112 0.000 1.175 167 A CA 1.610 53.601 52.037 -0.075 0.000 0.628 167 A CB -0.711 18.254 19.000 -0.059 0.000 0.814 167 A HN 0.309 nan 8.150 nan 0.000 0.444 168 N N -0.504 118.151 118.700 -0.075 0.000 2.142 168 N HA -0.116 4.625 4.740 0.002 0.000 0.186 168 N C 1.533 176.913 175.510 -0.216 0.000 1.023 168 N CA 1.490 54.477 53.050 -0.105 0.000 0.852 168 N CB -0.270 38.220 38.487 0.005 0.000 0.998 168 N HN 0.138 nan 8.380 nan 0.000 0.424 169 V N 0.345 120.178 119.914 -0.135 0.000 2.515 169 V HA -0.077 4.044 4.120 0.002 0.000 0.250 169 V C 1.999 177.855 176.094 -0.396 0.000 1.058 169 V CA 1.186 63.377 62.300 -0.182 0.000 1.064 169 V CB -0.341 31.491 31.823 0.015 0.000 0.675 169 V HN 0.351 nan 8.190 nan 0.000 0.461 170 L N -0.093 120.938 121.223 -0.319 0.000 2.083 170 L HA -0.106 4.236 4.340 0.002 0.000 0.209 170 L C 2.704 179.396 176.870 -0.297 0.000 1.083 170 L CA 1.600 56.237 54.840 -0.338 0.000 0.752 170 L CB -0.703 41.250 42.059 -0.176 0.000 0.899 170 L HN 0.417 nan 8.230 nan 0.000 0.433 171 A N -0.505 122.082 122.820 -0.387 0.000 1.930 171 A HA -0.153 4.168 4.320 0.002 0.000 0.217 171 A C 2.362 179.621 177.584 -0.542 0.000 1.175 171 A CA 1.057 52.797 52.037 -0.494 0.000 0.627 171 A CB -0.322 18.244 19.000 -0.725 0.000 0.815 171 A HN 0.211 nan 8.150 nan 0.000 0.443 172 R N -1.249 118.912 120.500 -0.565 0.000 2.073 172 R HA -0.157 4.184 4.340 0.002 0.000 0.234 172 R C 2.111 178.245 176.300 -0.276 0.000 1.134 172 R CA 1.836 57.732 56.100 -0.341 0.000 0.952 172 R CB -1.222 28.936 30.300 -0.236 0.000 0.850 172 R HN 0.786 nan 8.270 nan 0.000 0.433 173 Y N 1.075 121.045 120.300 -0.549 0.000 2.128 173 Y HA -0.192 4.359 4.550 0.002 0.000 0.284 173 Y C 2.167 177.891 175.900 -0.294 0.000 1.154 173 Y CA 1.507 59.271 58.100 -0.560 0.000 1.149 173 Y CB -0.588 37.169 38.460 -1.171 0.000 0.976 173 Y HN 0.046 nan 8.280 nan 0.000 0.505 174 A N -0.274 122.132 122.820 -0.689 0.000 1.902 174 A HA -0.212 4.109 4.320 0.002 0.000 0.217 174 A C 2.543 179.924 177.584 -0.339 0.000 1.181 174 A CA 2.066 53.728 52.037 -0.625 0.000 0.623 174 A CB -1.525 17.268 19.000 -0.345 0.000 0.818 174 A HN 0.580 nan 8.150 nan 0.000 0.443 175 S N -0.394 115.172 115.700 -0.222 0.000 2.356 175 S HA -0.136 4.336 4.470 0.002 0.000 0.223 175 S C 1.920 176.472 174.600 -0.081 0.000 1.032 175 S CA 1.530 59.676 58.200 -0.090 0.000 1.005 175 S CB -0.522 62.664 63.200 -0.023 0.000 0.867 175 S HN 0.486 nan 8.310 nan 0.000 0.449 176 I N 0.856 121.362 120.570 -0.107 0.000 2.226 176 I HA -0.209 3.962 4.170 0.002 0.000 0.245 176 I C 2.609 178.689 176.117 -0.063 0.000 1.100 176 I CA 0.901 62.167 61.300 -0.057 0.000 1.374 176 I CB -0.600 37.383 38.000 -0.027 0.000 1.057 176 I HN 0.421 nan 8.210 nan 0.000 0.413 177 C N 0.504 119.715 119.300 -0.149 0.000 2.413 177 C HA -0.205 4.257 4.460 0.002 0.000 0.277 177 C C 2.849 177.807 174.990 -0.054 0.000 1.228 177 C CA 1.008 59.957 59.018 -0.116 0.000 1.731 177 C CB -1.149 26.430 27.740 -0.268 0.000 2.042 177 C HN 0.520 nan 8.230 nan 0.000 0.468 178 Q N -0.260 119.501 119.800 -0.065 0.000 2.226 178 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 178 Q C 2.163 178.167 176.000 0.007 0.000 0.975 178 Q CA 0.986 56.787 55.803 -0.004 0.000 0.866 178 Q CB -0.256 28.496 28.738 0.024 0.000 0.915 178 Q HN 0.672 nan 8.270 nan 0.000 0.440 179 Q N 0.096 119.895 119.800 -0.001 0.000 2.369 179 Q HA -0.005 4.336 4.340 0.002 0.000 0.206 179 Q C 0.718 176.725 176.000 0.011 0.000 0.963 179 Q CA 0.744 56.551 55.803 0.006 0.000 0.894 179 Q CB 0.205 28.947 28.738 0.007 0.000 0.965 179 Q HN 0.415 nan 8.270 nan 0.000 0.475 180 N N -0.809 117.901 118.700 0.017 0.000 2.234 180 N HA 0.114 4.855 4.740 0.002 0.000 0.227 180 N C 0.331 175.864 175.510 0.038 0.000 1.151 180 N CA 0.588 53.655 53.050 0.029 0.000 0.865 180 N CB 1.454 39.966 38.487 0.041 0.000 1.066 180 N HN 0.235 nan 8.380 nan 0.000 0.515 181 G N 1.256 110.077 108.800 0.035 0.000 2.160 181 G HA2 -0.230 3.731 3.960 0.002 0.000 0.251 181 G HA3 -0.230 3.731 3.960 0.002 0.000 0.251 181 G C -0.102 174.835 174.900 0.061 0.000 1.008 181 G CA -0.097 45.030 45.100 0.046 0.000 0.724 181 G HN 0.247 nan 8.290 nan 0.000 0.514 182 I N 0.863 121.468 120.570 0.058 0.000 2.354 182 I HA 0.346 4.517 4.170 0.002 0.000 0.292 182 I C 0.763 176.920 176.117 0.067 0.000 0.989 182 I CA -1.075 60.271 61.300 0.076 0.000 1.188 182 I CB 1.621 39.666 38.000 0.075 0.000 1.342 182 I HN -0.144 nan 8.210 nan 0.000 0.457 183 V N 9.393 129.376 119.914 0.116 0.000 2.470 183 V HA 0.178 4.300 4.120 0.002 0.000 0.276 183 V C -1.901 174.254 176.094 0.102 0.000 1.040 183 V CA -1.082 61.272 62.300 0.089 0.000 1.008 183 V CB 0.960 32.832 31.823 0.082 0.000 0.990 183 V HN 0.569 nan 8.190 nan 0.000 0.477 184 P HA 0.387 nan 4.420 nan 0.000 0.292 184 P C -0.676 176.686 177.300 0.102 0.000 1.287 184 P CA -0.371 62.712 63.100 -0.028 0.000 0.800 184 P CB 1.345 32.768 31.700 -0.461 0.000 0.945 185 I N 3.676 124.412 120.570 0.276 0.000 2.304 185 I HA 0.154 4.325 4.170 0.002 0.000 0.291 185 I C 0.352 176.621 176.117 0.254 0.000 1.018 185 I CA -0.935 60.475 61.300 0.183 0.000 1.260 185 I CB 1.457 39.566 38.000 0.181 0.000 1.390 185 I HN 0.016 nan 8.210 nan 0.000 0.475 186 V N 6.802 126.795 119.914 0.133 0.000 2.389 186 V HA 0.106 4.228 4.120 0.002 0.000 0.264 186 V C 0.423 176.544 176.094 0.045 0.000 1.049 186 V CA -0.251 62.115 62.300 0.110 0.000 0.932 186 V CB 0.830 32.637 31.823 -0.027 0.000 1.011 186 V HN 0.714 nan 8.190 nan 0.000 0.475 187 E N 8.395 128.642 120.200 0.077 0.000 2.256 187 E HA 0.362 4.713 4.350 0.002 0.000 0.243 187 E C -2.601 174.028 176.600 0.047 0.000 0.925 187 E CA -1.912 54.519 56.400 0.051 0.000 0.748 187 E CB 1.658 31.397 29.700 0.064 0.000 1.206 187 E HN 0.455 nan 8.360 nan 0.000 0.428 188 P HA 0.203 nan 4.420 nan 0.000 0.220 188 P C -0.937 176.375 177.300 0.020 0.000 1.828 188 P CA -0.381 62.727 63.100 0.013 0.000 1.159 188 P CB 0.419 32.106 31.700 -0.022 0.000 1.758 189 E N 3.679 123.896 120.200 0.029 0.000 2.259 189 E HA 0.241 4.592 4.350 0.002 0.000 0.281 189 E C -0.650 175.967 176.600 0.029 0.000 1.037 189 E CA -0.557 55.865 56.400 0.035 0.000 0.854 189 E CB 0.497 30.219 29.700 0.036 0.000 1.051 189 E HN 0.365 nan 8.360 nan 0.000 0.409 190 I N 6.374 126.965 120.570 0.036 0.000 2.307 190 I HA 0.157 4.328 4.170 0.002 0.000 0.289 190 I C 0.156 176.297 176.117 0.040 0.000 1.021 190 I CA -0.630 60.686 61.300 0.027 0.000 1.224 190 I CB 0.826 38.839 38.000 0.021 0.000 1.376 190 I HN 0.483 nan 8.210 nan 0.000 0.470 191 L N 8.462 129.705 121.223 0.033 0.000 2.499 191 L HA 0.098 4.439 4.340 0.002 0.000 0.281 191 L C -1.077 175.848 176.870 0.091 0.000 1.234 191 L CA -0.869 53.998 54.840 0.044 0.000 0.839 191 L CB 0.215 42.291 42.059 0.029 0.000 1.104 191 L HN 0.471 nan 8.230 nan 0.000 0.500 192 P HA 0.042 nan 4.420 nan 0.000 0.255 192 P C -0.388 177.035 177.300 0.204 0.000 1.248 192 P CA -0.121 63.080 63.100 0.167 0.000 0.807 192 P CB 0.132 31.891 31.700 0.099 0.000 1.150 193 D N 1.165 121.650 120.400 0.141 0.000 2.533 193 D HA 0.345 4.986 4.640 0.002 0.000 0.236 193 D C 1.356 177.787 176.300 0.218 0.000 1.137 193 D CA 1.897 55.975 54.000 0.130 0.000 0.867 193 D CB -0.107 40.735 40.800 0.070 0.000 1.170 193 D HN 0.273 nan 8.370 nan 0.000 0.474 194 G N 1.992 110.882 108.800 0.149 0.000 2.408 194 G HA2 0.029 3.990 3.960 0.002 0.000 0.682 194 G HA3 0.029 3.990 3.960 0.002 0.000 0.682 194 G C -0.567 174.326 174.900 -0.012 0.000 1.303 194 G CA -0.215 44.969 45.100 0.141 0.000 0.966 194 G HN 0.524 nan 8.290 nan 0.000 0.560 195 D N -0.766 119.634 120.400 0.001 0.000 2.462 195 D HA 0.089 4.731 4.640 0.002 0.000 0.221 195 D C 0.921 177.177 176.300 -0.074 0.000 1.173 195 D CA 0.142 54.102 54.000 -0.067 0.000 0.831 195 D CB -0.664 40.129 40.800 -0.012 0.000 1.001 195 D HN 0.857 nan 8.370 nan 0.000 0.499 196 H N 0.300 119.395 119.070 0.042 0.000 2.757 196 H HA 0.277 4.834 4.556 0.002 0.000 0.370 196 H C -0.110 175.251 175.328 0.054 0.000 1.172 196 H CA -0.115 55.957 56.048 0.041 0.000 1.426 196 H CB 0.596 30.381 29.762 0.037 0.000 1.438 196 H HN 0.043 nan 8.280 nan 0.000 0.612 197 D N 0.936 121.422 120.400 0.143 0.000 2.506 197 D HA 0.019 4.660 4.640 0.002 0.000 0.272 197 D C 1.384 177.722 176.300 0.063 0.000 1.214 197 D CA -0.869 53.202 54.000 0.117 0.000 1.067 197 D CB 0.764 41.686 40.800 0.203 0.000 1.117 197 D HN 0.425 nan 8.370 nan 0.000 0.578 198 L N -0.236 120.886 121.223 -0.167 0.000 2.046 198 L HA -0.081 4.260 4.340 0.002 0.000 0.208 198 L C 2.152 179.009 176.870 -0.023 0.000 1.077 198 L CA 1.907 56.581 54.840 -0.276 0.000 0.747 198 L CB -0.762 40.827 42.059 -0.782 0.000 0.896 198 L HN 0.572 nan 8.230 nan 0.000 0.432 199 K N -0.685 119.732 120.400 0.029 0.000 2.063 199 K HA -0.267 4.054 4.320 0.002 0.000 0.208 199 K C 2.425 179.093 176.600 0.113 0.000 1.048 199 K CA 1.797 58.127 56.287 0.072 0.000 0.928 199 K CB -0.139 32.389 32.500 0.046 0.000 0.713 199 K HN 0.295 nan 8.250 nan 0.000 0.442 200 R N 0.105 120.672 120.500 0.112 0.000 2.075 200 R HA -0.130 4.211 4.340 0.002 0.000 0.232 200 R C 2.517 178.896 176.300 0.131 0.000 1.126 200 R CA 1.617 57.789 56.100 0.121 0.000 0.963 200 R CB -0.586 29.781 30.300 0.111 0.000 0.858 200 R HN 0.375 nan 8.270 nan 0.000 0.435 201 C N 0.600 119.985 119.300 0.142 0.000 2.429 201 C HA -0.076 4.386 4.460 0.002 0.000 0.277 201 C C 2.733 177.785 174.990 0.103 0.000 1.262 201 C CA 1.236 60.313 59.018 0.098 0.000 1.733 201 C CB -0.803 27.030 27.740 0.154 0.000 2.010 201 C HN 0.636 nan 8.230 nan 0.000 0.483 202 Q N -1.409 118.467 119.800 0.126 0.000 2.084 202 Q HA -0.247 4.094 4.340 0.002 0.000 0.202 202 Q C 2.080 178.166 176.000 0.144 0.000 0.978 202 Q CA 2.216 58.100 55.803 0.134 0.000 0.844 202 Q CB -0.488 28.349 28.738 0.167 0.000 0.898 202 Q HN 0.862 nan 8.270 nan 0.000 0.426 203 Y N 0.297 120.626 120.300 0.049 0.000 2.070 203 Y HA -0.267 4.285 4.550 0.002 0.000 0.280 203 Y C 2.092 178.009 175.900 0.029 0.000 1.148 203 Y CA 1.832 59.956 58.100 0.041 0.000 1.125 203 Y CB -0.419 38.061 38.460 0.034 0.000 0.975 203 Y HN -0.058 nan 8.280 nan 0.000 0.492 204 V N -0.561 119.432 119.914 0.131 0.000 2.332 204 V HA -0.343 3.778 4.120 0.002 0.000 0.248 204 V C 2.243 178.322 176.094 -0.025 0.000 1.055 204 V CA 2.410 64.726 62.300 0.026 0.000 1.038 204 V CB -1.185 30.657 31.823 0.032 0.000 0.651 204 V HN 0.494 nan 8.190 nan 0.000 0.450 205 T N -0.480 114.079 114.554 0.007 0.000 2.746 205 T HA -0.204 4.147 4.350 0.002 0.000 0.267 205 T C 1.815 176.509 174.700 -0.010 0.000 1.039 205 T CA 1.670 63.778 62.100 0.012 0.000 1.142 205 T CB -0.226 68.670 68.868 0.047 0.000 0.866 205 T HN 0.600 nan 8.240 nan 0.000 0.444 206 E N 0.572 120.750 120.200 -0.037 0.000 2.077 206 E HA -0.123 4.228 4.350 0.002 0.000 0.193 206 E C 2.391 178.937 176.600 -0.091 0.000 0.989 206 E CA 0.782 57.149 56.400 -0.056 0.000 0.800 206 E CB 0.044 29.697 29.700 -0.079 0.000 0.746 206 E HN 0.221 nan 8.360 nan 0.000 0.452 207 K N 0.449 120.745 120.400 -0.173 0.000 2.097 207 K HA -0.061 4.260 4.320 0.002 0.000 0.205 207 K C 2.208 178.768 176.600 -0.066 0.000 1.050 207 K CA 0.590 56.787 56.287 -0.150 0.000 0.938 207 K CB -0.547 31.822 32.500 -0.217 0.000 0.718 207 K HN 0.057 nan 8.250 nan 0.000 0.442 208 V N 1.938 121.823 119.914 -0.049 0.000 2.307 208 V HA -0.192 3.930 4.120 0.002 0.000 0.245 208 V C 2.427 178.512 176.094 -0.015 0.000 1.045 208 V CA 1.414 63.699 62.300 -0.026 0.000 1.024 208 V CB -0.428 31.386 31.823 -0.016 0.000 0.651 208 V HN 0.174 nan 8.190 nan 0.000 0.449 209 L N -0.021 121.208 121.223 0.009 0.000 2.141 209 L HA -0.124 4.217 4.340 0.002 0.000 0.209 209 L C 2.690 179.636 176.870 0.125 0.000 1.094 209 L CA 1.353 56.232 54.840 0.065 0.000 0.763 209 L CB -0.782 41.340 42.059 0.105 0.000 0.908 209 L HN 0.368 nan 8.230 nan 0.000 0.437 210 A N 0.179 123.043 122.820 0.073 0.000 1.933 210 A HA -0.142 4.179 4.320 0.002 0.000 0.218 210 A C 2.547 180.166 177.584 0.058 0.000 1.175 210 A CA 1.660 53.745 52.037 0.080 0.000 0.628 210 A CB -0.568 18.448 19.000 0.027 0.000 0.814 210 A HN 0.389 nan 8.150 nan 0.000 0.444 211 A N -0.595 122.233 122.820 0.013 0.000 1.898 211 A HA 0.032 4.353 4.320 0.002 0.000 0.216 211 A C 2.227 179.788 177.584 -0.039 0.000 1.181 211 A CA 1.673 53.706 52.037 -0.006 0.000 0.620 211 A CB -0.911 18.079 19.000 -0.016 0.000 0.819 211 A HN 0.355 nan 8.150 nan 0.000 0.442 212 V N -1.404 118.456 119.914 -0.089 0.000 2.287 212 V HA -0.289 3.832 4.120 0.002 0.000 0.248 212 V C 2.386 178.281 176.094 -0.331 0.000 1.053 212 V CA 2.093 64.254 62.300 -0.232 0.000 1.027 212 V CB -1.006 30.615 31.823 -0.336 0.000 0.646 212 V HN 0.666 nan 8.190 nan 0.000 0.447 213 Y N 0.213 120.499 120.300 -0.024 0.000 2.373 213 Y HA -0.140 4.411 4.550 0.002 0.000 0.293 213 Y C 2.402 178.301 175.900 -0.001 0.000 1.129 213 Y CA 1.613 59.703 58.100 -0.016 0.000 1.226 213 Y CB -0.343 38.108 38.460 -0.015 0.000 1.000 213 Y HN 0.169 nan 8.280 nan 0.000 0.549 214 K N 0.796 121.250 120.400 0.090 0.000 2.057 214 K HA -0.078 4.243 4.320 0.002 0.000 0.206 214 K C 2.132 178.757 176.600 0.040 0.000 1.050 214 K CA 1.388 57.714 56.287 0.064 0.000 0.935 214 K CB -0.595 31.932 32.500 0.045 0.000 0.715 214 K HN 0.153 nan 8.250 nan 0.000 0.439 215 A N 0.788 123.616 122.820 0.013 0.000 1.898 215 A HA -0.068 4.254 4.320 0.002 0.000 0.216 215 A C 2.227 179.848 177.584 0.062 0.000 1.181 215 A CA 1.516 53.580 52.037 0.045 0.000 0.620 215 A CB -0.699 18.288 19.000 -0.023 0.000 0.819 215 A HN 0.314 nan 8.150 nan 0.000 0.442 216 L N -0.552 120.649 121.223 -0.036 0.000 2.083 216 L HA -0.172 4.169 4.340 0.002 0.000 0.209 216 L C 2.923 179.824 176.870 0.053 0.000 1.083 216 L CA 1.557 56.381 54.840 -0.026 0.000 0.752 216 L CB -0.495 41.516 42.059 -0.081 0.000 0.899 216 L HN 0.538 nan 8.230 nan 0.000 0.433 217 S N -0.183 115.559 115.700 0.069 0.000 2.355 217 S HA -0.190 4.281 4.470 0.002 0.000 0.222 217 S C 1.605 176.206 174.600 0.002 0.000 1.031 217 S CA 1.485 59.729 58.200 0.073 0.000 0.993 217 S CB -0.167 63.083 63.200 0.082 0.000 0.859 217 S HN 0.388 nan 8.310 nan 0.000 0.453 218 D N 0.517 120.898 120.400 -0.032 0.000 2.182 218 D HA -0.076 4.565 4.640 0.002 0.000 0.201 218 D C 1.276 177.292 176.300 -0.474 0.000 0.986 218 D CA 1.066 54.959 54.000 -0.177 0.000 0.847 218 D CB -0.420 40.305 40.800 -0.124 0.000 0.942 218 D HN 0.613 nan 8.370 nan 0.000 0.467 219 H N -0.740 118.142 119.070 -0.313 0.000 2.524 219 H HA 0.086 4.643 4.556 0.002 0.000 0.280 219 H C -0.164 174.997 175.328 -0.278 0.000 1.018 219 H CA 0.083 55.925 56.048 -0.343 0.000 1.165 219 H CB -0.031 29.631 29.762 -0.166 0.000 1.411 219 H HN 0.403 nan 8.280 nan 0.000 0.569 220 H N -0.479 118.650 119.070 0.097 0.000 2.770 220 H HA -0.128 4.430 4.556 0.002 0.000 0.309 220 H C -0.118 175.268 175.328 0.096 0.000 1.206 220 H CA -0.167 55.930 56.048 0.082 0.000 1.147 220 H CB -1.482 28.317 29.762 0.063 0.000 1.422 220 H HN 0.219 nan 8.280 nan 0.000 0.420 221 I N 0.983 121.649 120.570 0.160 0.000 2.529 221 I HA -0.032 4.140 4.170 0.002 0.000 0.284 221 I C 0.915 177.142 176.117 0.183 0.000 1.082 221 I CA -0.328 61.049 61.300 0.129 0.000 1.406 221 I CB -0.142 37.885 38.000 0.045 0.000 1.405 221 I HN 0.217 nan 8.210 nan 0.000 0.548 222 Y N 6.680 127.006 120.300 0.044 0.000 2.600 222 Y HA 0.236 4.787 4.550 0.002 0.000 0.351 222 Y C 0.851 176.776 175.900 0.043 0.000 1.042 222 Y CA -0.259 57.868 58.100 0.045 0.000 1.333 222 Y CB 0.389 38.869 38.460 0.033 0.000 1.172 222 Y HN 0.510 nan 8.280 nan 0.000 0.517 223 L N 3.075 124.216 121.223 -0.136 0.000 2.079 223 L HA -0.224 4.117 4.340 0.002 0.000 0.210 223 L C 1.665 178.334 176.870 -0.335 0.000 1.081 223 L CA 1.543 56.293 54.840 -0.151 0.000 0.752 223 L CB -0.226 41.816 42.059 -0.029 0.000 0.896 223 L HN 0.508 nan 8.230 nan 0.000 0.433 224 E N 0.321 120.123 120.200 -0.664 0.000 2.267 224 E HA -0.130 4.221 4.350 0.002 0.000 0.197 224 E C 1.748 178.051 176.600 -0.494 0.000 0.998 224 E CA 1.073 57.122 56.400 -0.585 0.000 0.830 224 E CB -0.245 29.074 29.700 -0.636 0.000 0.751 224 E HN 0.448 nan 8.360 nan 0.000 0.491 225 G N 0.451 108.890 108.800 -0.601 0.000 3.702 225 G HA2 0.146 4.107 3.960 0.002 0.000 0.288 225 G HA3 0.146 4.107 3.960 0.002 0.000 0.288 225 G C -0.053 174.803 174.900 -0.074 0.000 1.193 225 G CA 0.280 45.312 45.100 -0.114 0.000 0.952 225 G HN 0.222 nan 8.290 nan 0.000 0.544 226 T N -2.442 112.032 114.554 -0.133 0.000 2.865 226 T HA 0.773 5.125 4.350 0.002 0.000 0.294 226 T C -0.863 173.766 174.700 -0.120 0.000 1.119 226 T CA -0.834 61.211 62.100 -0.092 0.000 1.007 226 T CB 2.291 71.121 68.868 -0.063 0.000 1.225 226 T HN -0.046 nan 8.240 nan 0.000 0.515 227 L N 0.526 121.687 121.223 -0.103 0.000 2.376 227 L HA 0.747 5.088 4.340 0.002 0.000 0.258 227 L C -1.493 175.313 176.870 -0.108 0.000 1.013 227 L CA -1.341 53.412 54.840 -0.144 0.000 0.822 227 L CB 2.307 44.249 42.059 -0.194 0.000 1.388 227 L HN 0.654 nan 8.230 nan 0.000 0.413 228 L N 2.085 123.213 121.223 -0.159 0.000 2.341 228 L HA 0.464 4.805 4.340 0.002 0.000 0.278 228 L C -0.587 176.163 176.870 -0.200 0.000 1.005 228 L CA -0.137 54.616 54.840 -0.145 0.000 0.818 228 L CB 1.399 43.368 42.059 -0.150 0.000 1.259 228 L HN 0.517 nan 8.230 nan 0.000 0.418 229 K N 7.201 127.528 120.400 -0.120 0.000 2.484 229 K HA 0.535 4.856 4.320 0.002 0.000 0.226 229 K C -2.745 173.824 176.600 -0.051 0.000 1.031 229 K CA -1.557 54.670 56.287 -0.100 0.000 1.026 229 K CB 0.896 33.384 32.500 -0.020 0.000 1.412 229 K HN 0.411 nan 8.250 nan 0.000 0.492 230 P HA 0.189 nan 4.420 nan 0.000 0.288 230 P C -1.220 176.177 177.300 0.163 0.000 1.297 230 P CA -0.735 62.377 63.100 0.019 0.000 0.864 230 P CB 0.968 32.656 31.700 -0.021 0.000 1.237 231 N N 0.676 119.474 118.700 0.164 0.000 2.513 231 N HA 0.173 4.914 4.740 0.002 0.000 0.274 231 N C 0.202 175.869 175.510 0.261 0.000 1.189 231 N CA -0.294 52.873 53.050 0.194 0.000 0.975 231 N CB 0.450 39.009 38.487 0.121 0.000 1.157 231 N HN 0.390 nan 8.380 nan 0.000 0.465 232 M N 0.488 120.208 119.600 0.199 0.000 2.202 232 M HA 0.123 4.604 4.480 0.002 0.000 0.316 232 M C -0.071 176.269 176.300 0.067 0.000 1.138 232 M CA -0.622 54.710 55.300 0.053 0.000 1.151 232 M CB 0.891 33.401 32.600 -0.150 0.000 1.422 232 M HN 0.222 nan 8.290 nan 0.000 0.471 233 V N 1.708 121.648 119.914 0.042 0.000 2.389 233 V HA 0.330 4.452 4.120 0.002 0.000 0.264 233 V C 0.292 176.393 176.094 0.012 0.000 1.049 233 V CA -0.198 62.132 62.300 0.051 0.000 0.932 233 V CB 0.152 32.014 31.823 0.066 0.000 1.011 233 V HN 1.001 nan 8.190 nan 0.000 0.475 234 T N 4.147 118.712 114.554 0.018 0.000 2.865 234 T HA 0.663 5.014 4.350 0.002 0.000 0.294 234 T C -3.038 171.631 174.700 -0.050 0.000 1.119 234 T CA -2.073 60.007 62.100 -0.033 0.000 1.007 234 T CB 2.635 71.506 68.868 0.006 0.000 1.225 234 T HN 0.367 nan 8.240 nan 0.000 0.515 235 P HA 0.322 nan 4.420 nan 0.000 0.274 235 P C 0.598 177.804 177.300 -0.156 0.000 1.256 235 P CA -0.057 62.944 63.100 -0.164 0.000 0.795 235 P CB 0.095 31.717 31.700 -0.129 0.000 1.038 236 G N -0.512 108.001 108.800 -0.478 0.000 2.614 236 G HA2 -0.101 3.860 3.960 0.002 0.000 0.239 236 G HA3 -0.101 3.860 3.960 0.002 0.000 0.239 236 G C 0.864 175.666 174.900 -0.163 0.000 1.240 236 G CA 0.110 44.823 45.100 -0.646 0.000 0.842 236 G HN 0.660 nan 8.290 nan 0.000 0.584 237 H N 0.812 119.804 119.070 -0.130 0.000 2.457 237 H HA -0.010 4.547 4.556 0.002 0.000 0.297 237 H C 2.173 177.470 175.328 -0.053 0.000 1.092 237 H CA 2.157 58.172 56.048 -0.055 0.000 1.309 237 H CB 0.273 30.024 29.762 -0.019 0.000 1.382 237 H HN 0.448 nan 8.280 nan 0.000 0.535 238 A N -0.890 121.883 122.820 -0.078 0.000 2.564 238 A HA 0.215 4.536 4.320 0.002 0.000 0.279 238 A C 0.310 177.844 177.584 -0.084 0.000 1.232 238 A CA -0.038 51.937 52.037 -0.103 0.000 0.950 238 A CB -0.910 18.068 19.000 -0.037 0.000 1.138 238 A HN 0.444 nan 8.150 nan 0.000 0.526 239 C N 1.923 121.166 119.300 -0.095 0.000 2.633 239 C HA 0.295 4.757 4.460 0.002 0.000 0.415 239 C C 2.376 177.352 174.990 -0.023 0.000 1.393 239 C CA 0.959 59.947 59.018 -0.050 0.000 1.700 239 C CB -0.590 27.137 27.740 -0.023 0.000 2.541 239 C HN 0.711 nan 8.230 nan 0.000 0.603 240 T N 2.133 116.676 114.554 -0.019 0.000 2.904 240 T HA -0.105 4.247 4.350 0.002 0.000 0.267 240 T C 0.823 175.500 174.700 -0.039 0.000 1.059 240 T CA 0.901 62.982 62.100 -0.030 0.000 1.137 240 T CB -0.198 68.653 68.868 -0.029 0.000 0.879 240 T HN 0.871 nan 8.240 nan 0.000 0.467 241 Q N 1.321 121.105 119.800 -0.027 0.000 2.332 241 Q HA 0.216 4.557 4.340 0.002 0.000 0.263 241 Q C -0.740 175.173 176.000 -0.145 0.000 0.979 241 Q CA -0.346 55.388 55.803 -0.115 0.000 0.885 241 Q CB 0.487 29.151 28.738 -0.123 0.000 1.218 241 Q HN 0.147 nan 8.270 nan 0.000 0.405 242 K N 2.817 123.048 120.400 -0.281 0.000 2.156 242 K HA 0.420 4.741 4.320 0.002 0.000 0.250 242 K C -1.241 175.102 176.600 -0.428 0.000 0.955 242 K CA -0.418 55.752 56.287 -0.194 0.000 0.855 242 K CB 1.145 33.574 32.500 -0.120 0.000 1.101 242 K HN 0.485 nan 8.250 nan 0.000 0.434 243 Y N -1.214 119.056 120.300 -0.049 0.000 2.609 243 Y HA 0.293 4.844 4.550 0.002 0.000 0.342 243 Y C 0.604 176.442 175.900 -0.102 0.000 1.058 243 Y CA -0.936 57.143 58.100 -0.036 0.000 1.055 243 Y CB 1.734 40.197 38.460 0.005 0.000 1.292 243 Y HN 0.596 nan 8.280 nan 0.000 0.476 244 S N -0.672 115.079 115.700 0.084 0.000 2.687 244 S HA 0.275 4.746 4.470 0.002 0.000 0.283 244 S C 0.414 174.968 174.600 -0.076 0.000 1.170 244 S CA -0.618 57.535 58.200 -0.078 0.000 1.008 244 S CB 0.723 63.897 63.200 -0.044 0.000 1.026 244 S HN 0.748 nan 8.310 nan 0.000 0.541 245 H N 0.791 119.877 119.070 0.026 0.000 2.456 245 H HA -0.027 4.530 4.556 0.002 0.000 0.296 245 H C 1.457 176.782 175.328 -0.004 0.000 1.079 245 H CA 1.794 57.848 56.048 0.010 0.000 1.322 245 H CB -0.157 29.602 29.762 -0.005 0.000 1.388 245 H HN 0.695 nan 8.280 nan 0.000 0.538 246 E N 0.829 121.067 120.200 0.064 0.000 2.107 246 E HA -0.088 4.264 4.350 0.002 0.000 0.191 246 E C 2.162 178.807 176.600 0.076 0.000 0.982 246 E CA 0.634 57.029 56.400 -0.008 0.000 0.809 246 E CB -0.015 29.547 29.700 -0.228 0.000 0.756 246 E HN 0.585 nan 8.360 nan 0.000 0.459 247 E N 0.051 120.346 120.200 0.158 0.000 2.107 247 E HA -0.073 4.278 4.350 0.002 0.000 0.191 247 E C 2.012 178.721 176.600 0.182 0.000 0.982 247 E CA 0.584 57.169 56.400 0.308 0.000 0.809 247 E CB -0.054 29.913 29.700 0.445 0.000 0.756 247 E HN 0.256 nan 8.360 nan 0.000 0.459 248 I N 1.153 121.785 120.570 0.103 0.000 2.252 248 I HA -0.245 3.926 4.170 0.002 0.000 0.245 248 I C 2.531 178.651 176.117 0.005 0.000 1.102 248 I CA 0.842 62.164 61.300 0.036 0.000 1.385 248 I CB -0.235 37.785 38.000 0.033 0.000 1.064 248 I HN 0.080 nan 8.210 nan 0.000 0.414 249 A N 0.334 123.158 122.820 0.008 0.000 1.902 249 A HA -0.271 4.050 4.320 0.002 0.000 0.217 249 A C 2.265 179.820 177.584 -0.048 0.000 1.181 249 A CA 1.946 53.972 52.037 -0.020 0.000 0.623 249 A CB -0.576 18.426 19.000 0.004 0.000 0.818 249 A HN 0.383 nan 8.150 nan 0.000 0.443 250 M N 0.259 119.792 119.600 -0.112 0.000 2.132 250 M HA 0.015 4.496 4.480 0.002 0.000 0.263 250 M C 2.135 178.218 176.300 -0.362 0.000 1.065 250 M CA 1.762 56.869 55.300 -0.322 0.000 1.122 250 M CB -0.681 31.531 32.600 -0.645 0.000 1.365 250 M HN 0.355 nan 8.290 nan 0.000 0.411 251 A N -1.252 121.438 122.820 -0.216 0.000 1.933 251 A HA -0.133 4.188 4.320 0.002 0.000 0.218 251 A C 2.193 179.808 177.584 0.052 0.000 1.175 251 A CA 2.253 54.321 52.037 0.051 0.000 0.628 251 A CB -1.351 17.770 19.000 0.201 0.000 0.814 251 A HN 0.572 nan 8.150 nan 0.000 0.444 252 T N -0.410 114.159 114.554 0.026 0.000 2.701 252 T HA -0.097 4.254 4.350 0.002 0.000 0.263 252 T C 1.888 176.653 174.700 0.107 0.000 1.040 252 T CA 1.621 63.758 62.100 0.062 0.000 1.147 252 T CB -0.431 68.433 68.868 -0.006 0.000 0.865 252 T HN 0.143 nan 8.240 nan 0.000 0.426 253 V N 1.648 121.617 119.914 0.092 0.000 2.427 253 V HA -0.164 3.957 4.120 0.002 0.000 0.248 253 V C 2.755 178.937 176.094 0.146 0.000 1.051 253 V CA 1.845 64.240 62.300 0.158 0.000 1.048 253 V CB -1.130 30.771 31.823 0.130 0.000 0.666 253 V HN 0.535 nan 8.190 nan 0.000 0.456 254 T N 0.443 115.038 114.554 0.070 0.000 2.777 254 T HA -0.123 4.228 4.350 0.002 0.000 0.266 254 T C 2.109 176.875 174.700 0.111 0.000 1.040 254 T CA 1.570 63.717 62.100 0.078 0.000 1.141 254 T CB -0.387 68.511 68.868 0.050 0.000 0.868 254 T HN 0.567 nan 8.240 nan 0.000 0.444 255 A N 1.289 124.172 122.820 0.105 0.000 1.902 255 A HA -0.006 4.315 4.320 0.002 0.000 0.217 255 A C 2.296 179.927 177.584 0.080 0.000 1.181 255 A CA 1.256 53.349 52.037 0.092 0.000 0.623 255 A CB -0.841 18.211 19.000 0.087 0.000 0.818 255 A HN 0.478 nan 8.150 nan 0.000 0.443 256 L N -1.397 119.875 121.223 0.082 0.000 2.056 256 L HA -0.143 4.199 4.340 0.002 0.000 0.207 256 L C 2.806 179.793 176.870 0.196 0.000 1.078 256 L CA 1.340 56.178 54.840 -0.004 0.000 0.749 256 L CB -0.477 41.465 42.059 -0.195 0.000 0.901 256 L HN 0.324 nan 8.230 nan 0.000 0.433 257 R N -0.008 120.701 120.500 0.348 0.000 2.152 257 R HA -0.111 4.231 4.340 0.002 0.000 0.232 257 R C 2.164 178.576 176.300 0.188 0.000 1.117 257 R CA 1.058 57.365 56.100 0.345 0.000 0.981 257 R CB -0.137 30.286 30.300 0.205 0.000 0.870 257 R HN 0.335 nan 8.270 nan 0.000 0.451 258 R N -0.659 119.920 120.500 0.131 0.000 2.297 258 R HA 0.016 4.358 4.340 0.002 0.000 0.197 258 R C 1.285 177.621 176.300 0.061 0.000 0.943 258 R CA 1.364 57.515 56.100 0.084 0.000 1.038 258 R CB 0.484 30.828 30.300 0.074 0.000 0.957 258 R HN 0.319 nan 8.270 nan 0.000 0.484 259 T N -4.877 109.710 114.554 0.055 0.000 3.051 259 T HA 0.162 4.513 4.350 0.002 0.000 0.254 259 T C 0.425 175.067 174.700 -0.096 0.000 0.916 259 T CA -0.291 61.822 62.100 0.021 0.000 0.894 259 T CB 0.339 69.238 68.868 0.051 0.000 1.251 259 T HN -0.176 nan 8.240 nan 0.000 0.517 260 V N 4.439 124.270 119.914 -0.138 0.000 2.368 260 V HA 0.422 4.543 4.120 0.002 0.000 0.266 260 V C -2.530 173.504 176.094 -0.099 0.000 1.045 260 V CA -2.043 60.005 62.300 -0.420 0.000 0.899 260 V CB 0.682 32.164 31.823 -0.568 0.000 1.006 260 V HN 0.236 nan 8.190 nan 0.000 0.470 261 P HA 0.143 nan 4.420 nan 0.000 0.266 261 P C -2.051 175.327 177.300 0.129 0.000 1.195 261 P CA -1.085 61.972 63.100 -0.071 0.000 0.768 261 P CB 0.169 31.780 31.700 -0.148 0.000 0.838 262 P HA -0.189 nan 4.420 nan 0.000 0.221 262 P C 1.096 178.421 177.300 0.041 0.000 1.145 262 P CA 1.526 64.610 63.100 -0.026 0.000 0.795 262 P CB -0.278 31.346 31.700 -0.127 0.000 0.775 263 A N -0.775 122.058 122.820 0.021 0.000 2.070 263 A HA -0.058 4.263 4.320 0.002 0.000 0.220 263 A C 1.074 178.648 177.584 -0.016 0.000 1.159 263 A CA 0.657 52.690 52.037 -0.007 0.000 0.656 263 A CB -1.230 17.753 19.000 -0.028 0.000 0.800 263 A HN 0.042 nan 8.150 nan 0.000 0.453 264 V N 1.201 121.136 119.914 0.035 0.000 2.529 264 V HA -0.003 4.118 4.120 0.002 0.000 0.292 264 V C 1.655 177.755 176.094 0.010 0.000 1.028 264 V CA 0.863 63.157 62.300 -0.011 0.000 1.074 264 V CB 0.646 32.422 31.823 -0.079 0.000 0.958 264 V HN 0.550 nan 8.190 nan 0.000 0.481 265 T N 3.659 118.134 114.554 -0.132 0.000 2.788 265 T HA 0.100 4.451 4.350 0.002 0.000 0.268 265 T C 0.742 175.338 174.700 -0.173 0.000 1.044 265 T CA 1.421 63.373 62.100 -0.248 0.000 1.139 265 T CB -0.007 68.560 68.868 -0.501 0.000 0.867 265 T HN 0.959 nan 8.240 nan 0.000 0.454 266 G N -0.507 108.192 108.800 -0.168 0.000 2.673 266 G HA2 0.517 4.479 3.960 0.002 0.000 0.292 266 G HA3 0.517 4.479 3.960 0.002 0.000 0.292 266 G C -2.043 172.701 174.900 -0.260 0.000 1.450 266 G CA -0.617 44.384 45.100 -0.164 0.000 0.837 266 G HN 0.073 nan 8.290 nan 0.000 0.505 267 V N 1.168 120.891 119.914 -0.318 0.000 2.409 267 V HA 0.635 4.756 4.120 0.002 0.000 0.291 267 V C 0.092 175.874 176.094 -0.521 0.000 1.020 267 V CA -0.466 61.526 62.300 -0.513 0.000 0.848 267 V CB 1.569 32.946 31.823 -0.743 0.000 0.990 267 V HN 1.064 nan 8.190 nan 0.000 0.430 268 T N 1.852 116.133 114.554 -0.455 0.000 2.963 268 T HA 0.581 4.932 4.350 0.002 0.000 0.343 268 T C -0.475 174.079 174.700 -0.244 0.000 1.146 268 T CA -0.405 61.494 62.100 -0.335 0.000 1.016 268 T CB -0.198 68.505 68.868 -0.275 0.000 1.046 268 T HN 0.128 nan 8.240 nan 0.000 0.496 269 F N 3.340 123.269 119.950 -0.035 0.000 2.572 269 F HA 0.334 4.862 4.527 0.002 0.000 0.370 269 F C 0.861 176.778 175.800 0.195 0.000 1.103 269 F CA -1.165 56.881 58.000 0.076 0.000 1.286 269 F CB 0.223 39.307 39.000 0.140 0.000 1.105 269 F HN 0.553 nan 8.300 nan 0.000 0.583 270 L N 0.583 122.042 121.223 0.394 0.000 2.375 270 L HA 0.485 4.827 4.340 0.002 0.000 0.271 270 L C 0.865 177.952 176.870 0.361 0.000 1.107 270 L CA -0.178 54.866 54.840 0.341 0.000 0.806 270 L CB 0.907 43.083 42.059 0.194 0.000 1.146 270 L HN 0.602 nan 8.230 nan 0.000 0.447 271 S N 0.061 115.905 115.700 0.240 0.000 2.501 271 S HA 0.376 4.847 4.470 0.002 0.000 0.220 271 S C 1.259 175.846 174.600 -0.021 0.000 0.997 271 S CA 0.058 58.229 58.200 -0.048 0.000 0.919 271 S CB -0.818 62.113 63.200 -0.449 0.000 0.778 271 S HN 1.583 nan 8.310 nan 0.000 0.523 272 G N 1.723 110.539 108.800 0.027 0.000 2.591 272 G HA2 -0.229 3.732 3.960 0.002 0.000 0.298 272 G HA3 -0.229 3.732 3.960 0.002 0.000 0.298 272 G C 0.715 175.598 174.900 -0.029 0.000 1.195 272 G CA 0.103 45.208 45.100 0.008 0.000 0.989 272 G HN 1.335 nan 8.290 nan 0.000 0.551 273 G N 0.308 109.085 108.800 -0.038 0.000 3.371 273 G HA2 0.466 4.427 3.960 0.002 0.000 0.248 273 G HA3 0.466 4.427 3.960 0.002 0.000 0.248 273 G C 0.621 175.514 174.900 -0.012 0.000 1.161 273 G CA 0.833 45.901 45.100 -0.054 0.000 0.796 273 G HN 0.740 nan 8.290 nan 0.000 0.539 274 Q N 0.960 120.743 119.800 -0.030 0.000 2.394 274 Q HA 0.383 4.724 4.340 0.002 0.000 0.248 274 Q C 0.700 176.662 176.000 -0.064 0.000 0.992 274 Q CA -0.276 55.507 55.803 -0.035 0.000 0.888 274 Q CB 1.177 29.873 28.738 -0.070 0.000 1.257 274 Q HN 0.359 nan 8.270 nan 0.000 0.462 275 S N 0.605 116.282 115.700 -0.040 0.000 2.634 275 S HA 0.054 4.525 4.470 0.002 0.000 0.261 275 S C 0.707 175.251 174.600 -0.094 0.000 1.271 275 S CA -0.530 57.644 58.200 -0.044 0.000 0.985 275 S CB 0.795 63.989 63.200 -0.010 0.000 0.968 275 S HN 0.673 nan 8.310 nan 0.000 0.568 276 E N 0.336 120.488 120.200 -0.080 0.000 2.085 276 E HA -0.197 4.154 4.350 0.002 0.000 0.194 276 E C 1.863 178.397 176.600 -0.110 0.000 0.994 276 E CA 1.465 57.799 56.400 -0.110 0.000 0.801 276 E CB -0.184 29.482 29.700 -0.058 0.000 0.743 276 E HN 0.782 nan 8.360 nan 0.000 0.453 277 E N 1.230 121.400 120.200 -0.050 0.000 2.047 277 E HA -0.191 4.160 4.350 0.002 0.000 0.191 277 E C 1.873 178.453 176.600 -0.033 0.000 0.987 277 E CA 1.200 57.592 56.400 -0.013 0.000 0.799 277 E CB -0.019 29.697 29.700 0.027 0.000 0.752 277 E HN 0.236 nan 8.360 nan 0.000 0.449 278 E N -0.476 119.704 120.200 -0.033 0.000 2.058 278 E HA -0.239 4.112 4.350 0.002 0.000 0.194 278 E C 1.896 178.455 176.600 -0.069 0.000 0.997 278 E CA 1.172 57.561 56.400 -0.019 0.000 0.801 278 E CB -0.225 29.492 29.700 0.029 0.000 0.746 278 E HN 0.314 nan 8.360 nan 0.000 0.450 279 A N 0.276 123.014 122.820 -0.136 0.000 1.933 279 A HA -0.150 4.171 4.320 0.002 0.000 0.218 279 A C 2.330 179.863 177.584 -0.084 0.000 1.175 279 A CA 1.783 53.697 52.037 -0.205 0.000 0.628 279 A CB -0.391 18.261 19.000 -0.580 0.000 0.814 279 A HN 0.256 nan 8.150 nan 0.000 0.444 280 S N -0.305 115.320 115.700 -0.125 0.000 2.371 280 S HA -0.022 4.450 4.470 0.002 0.000 0.224 280 S C 1.796 176.353 174.600 -0.071 0.000 1.029 280 S CA 1.230 59.322 58.200 -0.179 0.000 0.978 280 S CB -0.406 62.519 63.200 -0.459 0.000 0.833 280 S HN 0.547 nan 8.310 nan 0.000 0.466 281 I N 2.197 122.744 120.570 -0.038 0.000 2.252 281 I HA -0.181 3.990 4.170 0.002 0.000 0.245 281 I C 2.091 178.120 176.117 -0.147 0.000 1.102 281 I CA 0.868 62.109 61.300 -0.099 0.000 1.385 281 I CB -0.398 37.374 38.000 -0.381 0.000 1.064 281 I HN 0.236 nan 8.210 nan 0.000 0.414 282 N N 0.756 119.387 118.700 -0.114 0.000 2.142 282 N HA -0.153 4.588 4.740 0.002 0.000 0.186 282 N C 1.833 177.309 175.510 -0.058 0.000 1.023 282 N CA 1.107 54.130 53.050 -0.044 0.000 0.852 282 N CB -0.377 38.102 38.487 -0.014 0.000 0.998 282 N HN 0.204 nan 8.380 nan 0.000 0.424 283 L N 1.645 122.852 121.223 -0.027 0.000 2.083 283 L HA -0.078 4.263 4.340 0.002 0.000 0.209 283 L C 1.809 178.701 176.870 0.036 0.000 1.083 283 L CA 1.587 56.431 54.840 0.007 0.000 0.752 283 L CB -0.964 41.164 42.059 0.116 0.000 0.899 283 L HN 0.091 nan 8.230 nan 0.000 0.433 284 N N -0.361 118.364 118.700 0.041 0.000 2.084 284 N HA -0.152 4.589 4.740 0.002 0.000 0.190 284 N C 1.839 177.376 175.510 0.045 0.000 1.030 284 N CA 1.591 54.684 53.050 0.072 0.000 0.849 284 N CB -0.243 38.325 38.487 0.136 0.000 1.012 284 N HN 0.445 nan 8.380 nan 0.000 0.423 285 A N 0.435 123.266 122.820 0.019 0.000 1.933 285 A HA -0.073 4.249 4.320 0.002 0.000 0.218 285 A C 2.284 179.881 177.584 0.021 0.000 1.175 285 A CA 1.068 53.116 52.037 0.018 0.000 0.628 285 A CB -0.781 18.236 19.000 0.028 0.000 0.814 285 A HN 0.419 nan 8.150 nan 0.000 0.444 286 I N -0.009 120.565 120.570 0.007 0.000 2.226 286 I HA -0.259 3.912 4.170 0.002 0.000 0.245 286 I C 2.059 178.223 176.117 0.077 0.000 1.100 286 I CA 1.200 62.511 61.300 0.020 0.000 1.374 286 I CB -0.362 37.608 38.000 -0.050 0.000 1.057 286 I HN 0.370 nan 8.210 nan 0.000 0.413 287 N N 0.765 119.515 118.700 0.083 0.000 2.396 287 N HA -0.102 4.639 4.740 0.002 0.000 0.180 287 N C 1.393 176.943 175.510 0.067 0.000 1.028 287 N CA 0.888 53.995 53.050 0.094 0.000 0.893 287 N CB 0.101 38.647 38.487 0.097 0.000 0.967 287 N HN 0.441 nan 8.380 nan 0.000 0.440 288 K N 0.110 120.541 120.400 0.052 0.000 2.393 288 K HA 0.098 4.420 4.320 0.002 0.000 0.193 288 K C 0.507 177.129 176.600 0.037 0.000 1.026 288 K CA -0.241 56.069 56.287 0.038 0.000 1.064 288 K CB 0.370 32.886 32.500 0.027 0.000 0.833 288 K HN 0.026 nan 8.250 nan 0.000 0.521 289 C N 4.414 123.739 119.300 0.043 0.000 2.590 289 C HA 0.046 4.507 4.460 0.002 0.000 0.411 289 C C -1.330 173.682 174.990 0.037 0.000 1.420 289 C CA -1.537 57.505 59.018 0.041 0.000 1.643 289 C CB 0.036 27.799 27.740 0.039 0.000 2.528 289 C HN 0.326 nan 8.230 nan 0.000 0.606 290 P HA 0.101 nan 4.420 nan 0.000 0.286 290 P C -0.475 176.831 177.300 0.010 0.000 1.577 290 P CA 0.825 63.942 63.100 0.028 0.000 0.805 290 P CB -0.369 31.358 31.700 0.044 0.000 1.706 291 L N -0.451 120.776 121.223 0.007 0.000 2.323 291 L HA 0.449 4.790 4.340 0.002 0.000 0.265 291 L C 0.485 177.343 176.870 -0.020 0.000 1.012 291 L CA -1.506 53.330 54.840 -0.007 0.000 0.820 291 L CB 2.422 44.481 42.059 0.001 0.000 1.334 291 L HN -0.096 nan 8.230 nan 0.000 0.427 292 L N 1.936 123.129 121.223 -0.051 0.000 2.410 292 L HA 0.162 4.504 4.340 0.002 0.000 0.273 292 L C -0.734 176.030 176.870 -0.178 0.000 1.152 292 L CA -0.025 54.753 54.840 -0.103 0.000 0.855 292 L CB 0.351 42.340 42.059 -0.117 0.000 1.129 292 L HN 0.523 nan 8.230 nan 0.000 0.463 293 K N 6.409 126.679 120.400 -0.218 0.000 2.572 293 K HA 0.318 4.639 4.320 0.002 0.000 0.244 293 K C -1.842 174.425 176.600 -0.555 0.000 0.965 293 K CA -1.143 54.914 56.287 -0.382 0.000 0.943 293 K CB 1.189 33.693 32.500 0.005 0.000 1.154 293 K HN 0.351 nan 8.250 nan 0.000 0.447 294 P HA -0.042 nan 4.420 nan 0.000 0.247 294 P C -0.901 176.004 177.300 -0.657 0.000 1.225 294 P CA 0.243 62.850 63.100 -0.822 0.000 0.768 294 P CB 0.148 31.342 31.700 -0.844 0.000 1.020 295 W N -0.786 120.483 121.300 -0.053 0.000 3.031 295 W HA 0.658 5.319 4.660 0.002 0.000 0.337 295 W C -0.665 175.814 176.519 -0.067 0.000 1.187 295 W CA -1.676 55.621 57.345 -0.079 0.000 1.166 295 W CB 0.984 30.376 29.460 -0.112 0.000 1.437 295 W HN -0.228 nan 8.180 nan 0.000 0.551 296 A N 2.232 125.162 122.820 0.182 0.000 2.477 296 A HA 0.524 4.845 4.320 0.002 0.000 0.246 296 A C -0.602 177.037 177.584 0.092 0.000 1.078 296 A CA -0.024 52.068 52.037 0.091 0.000 0.770 296 A CB 0.248 19.244 19.000 -0.006 0.000 1.011 296 A HN 0.631 nan 8.150 nan 0.000 0.494 297 L N 3.224 124.522 121.223 0.125 0.000 2.337 297 L HA 0.421 4.762 4.340 0.002 0.000 0.269 297 L C 0.486 177.454 176.870 0.163 0.000 1.018 297 L CA -0.142 54.798 54.840 0.167 0.000 0.876 297 L CB 1.217 43.477 42.059 0.336 0.000 1.236 297 L HN 0.907 nan 8.230 nan 0.000 0.436 298 T N 1.648 116.231 114.554 0.048 0.000 2.598 298 T HA 0.678 5.029 4.350 0.002 0.000 0.254 298 T C -1.101 173.613 174.700 0.024 0.000 0.889 298 T CA -0.350 61.769 62.100 0.031 0.000 1.091 298 T CB 1.118 69.874 68.868 -0.188 0.000 1.437 298 T HN 0.210 nan 8.240 nan 0.000 0.542 299 F N 0.031 119.820 119.950 -0.269 0.000 2.556 299 F HA 0.841 5.369 4.527 0.002 0.000 0.327 299 F C -0.027 175.518 175.800 -0.425 0.000 1.059 299 F CA -1.181 56.462 58.000 -0.595 0.000 0.953 299 F CB 1.728 39.956 39.000 -1.287 0.000 1.227 299 F HN 0.353 nan 8.300 nan 0.000 0.478 300 S N 2.040 117.608 115.700 -0.221 0.000 2.386 300 S HA 0.426 4.898 4.470 0.002 0.000 0.152 300 S C -1.856 172.896 174.600 0.253 0.000 1.511 300 S CA -0.381 57.809 58.200 -0.017 0.000 1.246 300 S CB -0.615 62.578 63.200 -0.013 0.000 1.338 300 S HN 0.512 nan 8.310 nan 0.000 0.409 301 Y N 0.878 121.352 120.300 0.289 0.000 2.387 301 Y HA 0.689 5.240 4.550 0.002 0.000 0.330 301 Y C 1.219 177.207 175.900 0.146 0.000 1.133 301 Y CA -0.641 57.578 58.100 0.200 0.000 1.152 301 Y CB 1.368 39.932 38.460 0.174 0.000 1.215 301 Y HN 0.474 nan 8.280 nan 0.000 0.466 302 G N 1.650 110.604 108.800 0.257 0.000 2.534 302 G HA2 -0.001 3.960 3.960 0.002 0.000 0.220 302 G HA3 -0.001 3.960 3.960 0.002 0.000 0.220 302 G C 1.420 176.388 174.900 0.114 0.000 1.699 302 G CA -0.066 45.124 45.100 0.150 0.000 0.769 302 G HN 0.553 nan 8.290 nan 0.000 0.632 303 R N 0.684 121.223 120.500 0.065 0.000 2.105 303 R HA -0.015 4.326 4.340 0.002 0.000 0.239 303 R C 2.450 178.754 176.300 0.006 0.000 1.135 303 R CA 1.678 57.798 56.100 0.033 0.000 0.967 303 R CB -0.434 29.867 30.300 0.001 0.000 0.861 303 R HN 0.282 nan 8.270 nan 0.000 0.442 304 A N 0.245 123.029 122.820 -0.060 0.000 2.216 304 A HA -0.003 4.319 4.320 0.002 0.000 0.214 304 A C 1.739 179.310 177.584 -0.022 0.000 1.160 304 A CA 0.752 52.690 52.037 -0.165 0.000 0.725 304 A CB -0.021 18.613 19.000 -0.610 0.000 0.784 304 A HN 0.400 nan 8.150 nan 0.000 0.472 305 L N -2.601 118.684 121.223 0.103 0.000 2.878 305 L HA 0.119 4.461 4.340 0.002 0.000 0.253 305 L C 2.052 179.043 176.870 0.202 0.000 1.135 305 L CA 0.298 55.248 54.840 0.183 0.000 0.943 305 L CB 0.245 42.484 42.059 0.301 0.000 1.307 305 L HN 0.365 nan 8.230 nan 0.000 0.545 306 Q N -0.665 119.217 119.800 0.137 0.000 2.353 306 Q HA 0.209 4.550 4.340 0.002 0.000 0.240 306 Q C 2.235 178.325 176.000 0.149 0.000 0.868 306 Q CA 0.593 56.485 55.803 0.148 0.000 0.944 306 Q CB 0.520 29.362 28.738 0.173 0.000 1.104 306 Q HN 0.383 nan 8.270 nan 0.000 0.531 307 A N 1.295 124.173 122.820 0.097 0.000 1.894 307 A HA -0.316 4.006 4.320 0.002 0.000 0.220 307 A C 2.214 179.850 177.584 0.087 0.000 1.237 307 A CA 2.485 54.565 52.037 0.072 0.000 0.660 307 A CB -0.905 18.116 19.000 0.035 0.000 0.835 307 A HN 0.282 nan 8.150 nan 0.000 0.461 308 S N -0.699 115.054 115.700 0.087 0.000 2.387 308 S HA 0.091 4.562 4.470 0.002 0.000 0.226 308 S C 2.306 176.985 174.600 0.132 0.000 1.026 308 S CA 1.074 59.329 58.200 0.092 0.000 0.972 308 S CB -0.488 62.756 63.200 0.074 0.000 0.814 308 S HN 0.862 nan 8.310 nan 0.000 0.477 309 A N 1.433 124.350 122.820 0.162 0.000 1.902 309 A HA -0.070 4.251 4.320 0.002 0.000 0.217 309 A C 2.118 179.876 177.584 0.291 0.000 1.181 309 A CA 1.380 53.538 52.037 0.201 0.000 0.623 309 A CB -0.722 18.382 19.000 0.173 0.000 0.818 309 A HN 0.419 nan 8.150 nan 0.000 0.443 310 L N -0.094 121.307 121.223 0.296 0.000 2.017 310 L HA -0.130 4.212 4.340 0.002 0.000 0.208 310 L C 2.349 179.358 176.870 0.232 0.000 1.073 310 L CA 2.673 57.690 54.840 0.294 0.000 0.745 310 L CB -0.496 41.630 42.059 0.113 0.000 0.894 310 L HN 0.455 nan 8.230 nan 0.000 0.432 311 K N -0.835 119.651 120.400 0.143 0.000 2.097 311 K HA -0.154 4.167 4.320 0.002 0.000 0.206 311 K C 1.962 178.628 176.600 0.109 0.000 1.049 311 K CA 1.270 57.610 56.287 0.088 0.000 0.933 311 K CB -0.214 32.322 32.500 0.061 0.000 0.717 311 K HN 0.453 nan 8.250 nan 0.000 0.442 312 A N 0.605 123.519 122.820 0.156 0.000 1.898 312 A HA -0.177 4.144 4.320 0.002 0.000 0.216 312 A C 1.867 179.589 177.584 0.230 0.000 1.181 312 A CA 1.335 53.468 52.037 0.160 0.000 0.620 312 A CB -0.979 18.116 19.000 0.158 0.000 0.819 312 A HN 0.706 nan 8.150 nan 0.000 0.442 313 W N 0.304 121.658 121.300 0.089 0.000 2.353 313 W HA 0.059 4.720 4.660 0.002 0.000 0.319 313 W C 1.650 178.218 176.519 0.082 0.000 1.207 313 W CA 2.221 59.637 57.345 0.118 0.000 1.291 313 W CB -0.809 28.754 29.460 0.173 0.000 1.159 313 W HN 0.765 nan 8.180 nan 0.000 0.478 314 G N -0.383 108.355 108.800 -0.103 0.000 2.187 314 G HA2 -0.114 3.848 3.960 0.002 0.000 0.261 314 G HA3 -0.114 3.848 3.960 0.002 0.000 0.261 314 G C 1.324 175.800 174.900 -0.706 0.000 1.000 314 G CA 1.277 46.183 45.100 -0.325 0.000 0.718 314 G HN 1.628 nan 8.290 nan 0.000 0.519 315 G N -1.476 106.327 108.800 -1.662 0.000 2.179 315 G HA2 -0.285 3.676 3.960 0.002 0.000 0.260 315 G HA3 -0.285 3.676 3.960 0.002 0.000 0.260 315 G C 0.280 174.682 174.900 -0.830 0.000 0.977 315 G CA 1.118 45.203 45.100 -1.692 0.000 0.641 315 G HN 1.066 nan 8.290 nan 0.000 0.533 316 K N 0.435 120.500 120.400 -0.559 0.000 2.253 316 K HA 0.390 4.711 4.320 0.002 0.000 0.277 316 K C 1.214 177.917 176.600 0.171 0.000 1.053 316 K CA -0.354 55.856 56.287 -0.129 0.000 0.892 316 K CB 1.641 34.097 32.500 -0.072 0.000 1.102 316 K HN 0.153 nan 8.250 nan 0.000 0.469 317 K N 2.771 123.250 120.400 0.132 0.000 2.160 317 K HA -0.191 4.131 4.320 0.002 0.000 0.206 317 K C 1.150 177.917 176.600 0.279 0.000 1.047 317 K CA 1.637 58.044 56.287 0.201 0.000 0.930 317 K CB 0.327 32.791 32.500 -0.060 0.000 0.720 317 K HN 0.575 nan 8.250 nan 0.000 0.450 318 E N -0.046 120.257 120.200 0.172 0.000 2.516 318 E HA -0.114 4.237 4.350 0.002 0.000 0.199 318 E C 0.192 176.897 176.600 0.174 0.000 1.069 318 E CA 0.505 56.994 56.400 0.148 0.000 0.876 318 E CB -0.089 29.663 29.700 0.086 0.000 0.843 318 E HN 0.280 nan 8.360 nan 0.000 0.530 319 N N 0.774 119.626 118.700 0.253 0.000 2.238 319 N HA 0.062 4.803 4.740 0.002 0.000 0.222 319 N C 1.253 176.941 175.510 0.298 0.000 1.133 319 N CA -0.131 53.071 53.050 0.252 0.000 0.854 319 N CB 0.420 39.059 38.487 0.254 0.000 1.041 319 N HN 0.114 nan 8.380 nan 0.000 0.510 320 L N 1.749 123.146 121.223 0.290 0.000 1.956 320 L HA -0.159 4.182 4.340 0.002 0.000 0.216 320 L C 2.304 179.237 176.870 0.104 0.000 1.073 320 L CA 1.973 56.927 54.840 0.189 0.000 0.762 320 L CB -0.408 41.757 42.059 0.178 0.000 0.889 320 L HN 0.033 nan 8.230 nan 0.000 0.433 321 K N -0.835 119.625 120.400 0.100 0.000 2.063 321 K HA -0.212 4.110 4.320 0.002 0.000 0.208 321 K C 1.941 178.588 176.600 0.079 0.000 1.048 321 K CA 1.563 57.894 56.287 0.073 0.000 0.928 321 K CB -0.326 32.214 32.500 0.067 0.000 0.713 321 K HN 0.487 nan 8.250 nan 0.000 0.442 322 A N 0.855 123.734 122.820 0.100 0.000 1.933 322 A HA -0.087 4.234 4.320 0.002 0.000 0.218 322 A C 2.288 179.940 177.584 0.113 0.000 1.175 322 A CA 1.849 53.946 52.037 0.099 0.000 0.628 322 A CB -0.682 18.381 19.000 0.105 0.000 0.814 322 A HN 0.511 nan 8.150 nan 0.000 0.444 323 A N -0.718 122.187 122.820 0.142 0.000 1.897 323 A HA -0.149 4.172 4.320 0.002 0.000 0.215 323 A C 2.107 179.756 177.584 0.108 0.000 1.181 323 A CA 1.460 53.589 52.037 0.155 0.000 0.620 323 A CB -0.511 18.615 19.000 0.210 0.000 0.821 323 A HN 0.632 nan 8.150 nan 0.000 0.443 324 Q N -0.995 118.846 119.800 0.069 0.000 2.167 324 Q HA -0.189 4.153 4.340 0.002 0.000 0.202 324 Q C 1.992 178.055 176.000 0.106 0.000 0.970 324 Q CA 1.371 57.222 55.803 0.080 0.000 0.855 324 Q CB -0.119 28.639 28.738 0.033 0.000 0.911 324 Q HN 0.678 nan 8.270 nan 0.000 0.438 325 E N 1.168 121.412 120.200 0.074 0.000 2.110 325 E HA -0.194 4.158 4.350 0.002 0.000 0.193 325 E C 1.723 178.353 176.600 0.049 0.000 0.988 325 E CA 1.135 57.565 56.400 0.050 0.000 0.804 325 E CB 0.113 29.841 29.700 0.046 0.000 0.745 325 E HN 0.221 nan 8.360 nan 0.000 0.458 326 E N -0.550 119.698 120.200 0.080 0.000 2.077 326 E HA -0.194 4.158 4.350 0.002 0.000 0.193 326 E C 1.982 178.638 176.600 0.094 0.000 0.989 326 E CA 1.035 57.483 56.400 0.081 0.000 0.800 326 E CB -0.588 29.174 29.700 0.103 0.000 0.746 326 E HN 0.434 nan 8.360 nan 0.000 0.452 327 Y N 1.715 122.012 120.300 -0.004 0.000 2.181 327 Y HA -0.183 4.368 4.550 0.002 0.000 0.288 327 Y C 2.206 178.091 175.900 -0.026 0.000 1.146 327 Y CA 0.927 59.014 58.100 -0.022 0.000 1.164 327 Y CB -0.451 37.978 38.460 -0.052 0.000 0.982 327 Y HN -0.209 nan 8.280 nan 0.000 0.515 328 V N 1.038 120.811 119.914 -0.236 0.000 2.407 328 V HA -0.315 3.806 4.120 0.002 0.000 0.248 328 V C 2.324 178.287 176.094 -0.218 0.000 1.055 328 V CA 2.266 64.380 62.300 -0.310 0.000 1.049 328 V CB -0.621 31.124 31.823 -0.129 0.000 0.662 328 V HN 0.347 nan 8.190 nan 0.000 0.455 329 K N -0.295 120.035 120.400 -0.116 0.000 2.026 329 K HA -0.159 4.162 4.320 0.002 0.000 0.208 329 K C 2.407 178.938 176.600 -0.115 0.000 1.048 329 K CA 1.226 57.468 56.287 -0.076 0.000 0.929 329 K CB -0.218 32.269 32.500 -0.022 0.000 0.713 329 K HN 0.263 nan 8.250 nan 0.000 0.439 330 R N 0.340 120.760 120.500 -0.133 0.000 2.115 330 R HA 0.039 4.380 4.340 0.002 0.000 0.226 330 R C 2.151 178.289 176.300 -0.271 0.000 1.100 330 R CA 1.133 57.133 56.100 -0.168 0.000 0.980 330 R CB -0.914 29.339 30.300 -0.079 0.000 0.875 330 R HN 0.227 nan 8.270 nan 0.000 0.445 331 A N 1.226 123.847 122.820 -0.332 0.000 1.858 331 A HA -0.086 4.235 4.320 0.002 0.000 0.216 331 A C 2.337 179.779 177.584 -0.237 0.000 1.190 331 A CA 1.117 52.953 52.037 -0.335 0.000 0.617 331 A CB -0.616 18.086 19.000 -0.496 0.000 0.827 331 A HN 0.188 nan 8.150 nan 0.000 0.443 332 L N -0.764 120.343 121.223 -0.194 0.000 2.046 332 L HA -0.190 4.151 4.340 0.002 0.000 0.208 332 L C 3.112 179.904 176.870 -0.130 0.000 1.077 332 L CA 1.021 55.792 54.840 -0.116 0.000 0.747 332 L CB -0.577 41.437 42.059 -0.074 0.000 0.896 332 L HN 0.450 nan 8.230 nan 0.000 0.432 333 A N 0.338 123.037 122.820 -0.200 0.000 1.877 333 A HA -0.213 4.108 4.320 0.002 0.000 0.216 333 A C 2.059 179.317 177.584 -0.544 0.000 1.186 333 A CA 1.938 53.752 52.037 -0.371 0.000 0.620 333 A CB -0.593 18.120 19.000 -0.477 0.000 0.822 333 A HN 0.452 nan 8.150 nan 0.000 0.443 334 N N -0.176 118.204 118.700 -0.533 0.000 2.309 334 N HA -0.100 4.641 4.740 0.002 0.000 0.182 334 N C 1.933 177.265 175.510 -0.296 0.000 1.018 334 N CA 1.282 53.957 53.050 -0.625 0.000 0.876 334 N CB -0.272 37.453 38.487 -1.269 0.000 0.972 334 N HN 0.504 nan 8.380 nan 0.000 0.434 335 S N 0.832 116.453 115.700 -0.132 0.000 2.383 335 S HA 0.052 4.523 4.470 0.002 0.000 0.227 335 S C 1.968 176.601 174.600 0.054 0.000 1.026 335 S CA 0.526 58.779 58.200 0.088 0.000 0.981 335 S CB -0.028 63.205 63.200 0.054 0.000 0.818 335 S HN 0.206 nan 8.310 nan 0.000 0.472 336 L N 0.814 122.041 121.223 0.006 0.000 2.131 336 L HA 0.074 4.415 4.340 0.002 0.000 0.206 336 L C 2.982 179.899 176.870 0.079 0.000 1.087 336 L CA 0.994 55.873 54.840 0.065 0.000 0.767 336 L CB -0.712 41.430 42.059 0.138 0.000 0.917 336 L HN 0.393 nan 8.230 nan 0.000 0.441 337 A N 0.236 123.058 122.820 0.003 0.000 1.908 337 A HA -0.269 4.052 4.320 0.002 0.000 0.218 337 A C 2.325 179.956 177.584 0.079 0.000 1.181 337 A CA 1.740 53.794 52.037 0.028 0.000 0.627 337 A CB -1.199 17.724 19.000 -0.129 0.000 0.818 337 A HN 0.711 nan 8.150 nan 0.000 0.445 338 C N -1.522 117.844 119.300 0.110 0.000 2.525 338 C HA 0.221 4.682 4.460 0.002 0.000 0.279 338 C C 1.627 176.680 174.990 0.106 0.000 1.437 338 C CA 0.556 59.663 59.018 0.148 0.000 1.704 338 C CB -1.702 26.163 27.740 0.209 0.000 1.672 338 C HN 0.623 nan 8.230 nan 0.000 0.582 339 Q N -0.029 119.825 119.800 0.090 0.000 2.164 339 Q HA 0.273 4.614 4.340 0.002 0.000 0.226 339 Q C 1.486 177.527 176.000 0.068 0.000 0.813 339 Q CA 0.468 56.314 55.803 0.071 0.000 0.978 339 Q CB 0.858 29.633 28.738 0.060 0.000 1.149 339 Q HN 0.723 nan 8.270 nan 0.000 0.489 340 G N 2.245 111.093 108.800 0.080 0.000 2.160 340 G HA2 -0.307 3.654 3.960 0.002 0.000 0.251 340 G HA3 -0.307 3.654 3.960 0.002 0.000 0.251 340 G C 0.376 175.317 174.900 0.069 0.000 1.008 340 G CA 0.569 45.713 45.100 0.073 0.000 0.724 340 G HN 0.266 nan 8.290 nan 0.000 0.514 341 K N -0.856 119.595 120.400 0.086 0.000 2.514 341 K HA 0.281 4.602 4.320 0.002 0.000 0.207 341 K C 0.034 176.702 176.600 0.114 0.000 1.035 341 K CA -0.578 55.754 56.287 0.074 0.000 1.113 341 K CB 0.733 33.270 32.500 0.061 0.000 0.846 341 K HN 0.378 nan 8.250 nan 0.000 0.491 342 Y N 2.121 122.411 120.300 -0.016 0.000 2.323 342 Y HA 0.227 4.778 4.550 0.002 0.000 0.331 342 Y C -0.231 175.647 175.900 -0.036 0.000 1.092 342 Y CA -0.589 57.494 58.100 -0.029 0.000 1.150 342 Y CB 1.160 39.597 38.460 -0.037 0.000 1.200 342 Y HN 0.020 nan 8.280 nan 0.000 0.472 343 T N 4.133 118.231 114.554 -0.760 0.000 2.928 343 T HA 0.347 4.698 4.350 0.002 0.000 0.296 343 T C -2.513 171.659 174.700 -0.880 0.000 1.000 343 T CA -2.099 59.615 62.100 -0.642 0.000 0.989 343 T CB 1.923 70.617 68.868 -0.290 0.000 1.005 343 T HN 0.372 nan 8.240 nan 0.000 0.442 344 P HA -0.039 nan 4.420 nan 0.000 0.236 344 P C 1.513 178.678 177.300 -0.225 0.000 1.172 344 P CA 0.524 63.380 63.100 -0.408 0.000 0.759 344 P CB 0.170 31.751 31.700 -0.199 0.000 0.843 345 S N -1.437 114.128 115.700 -0.225 0.000 2.361 345 S HA 0.003 4.475 4.470 0.002 0.000 0.214 345 S C 1.536 176.077 174.600 -0.099 0.000 1.034 345 S CA 1.945 60.067 58.200 -0.130 0.000 1.025 345 S CB -0.569 62.561 63.200 -0.116 0.000 0.996 345 S HN 0.263 nan 8.310 nan 0.000 0.422 346 G N -0.911 107.827 108.800 -0.104 0.000 3.410 346 G HA2 0.233 4.194 3.960 0.002 0.000 0.127 346 G HA3 0.233 4.194 3.960 0.002 0.000 0.127 346 G C 0.818 175.699 174.900 -0.032 0.000 1.332 346 G CA 0.818 45.886 45.100 -0.052 0.000 1.156 346 G HN 0.440 nan 8.290 nan 0.000 0.591 347 Q N 0.375 120.158 119.800 -0.028 0.000 2.596 347 Q HA 0.709 5.050 4.340 0.002 0.000 0.190 347 Q C 1.324 177.318 176.000 -0.009 0.000 0.905 347 Q CA 1.137 56.937 55.803 -0.005 0.000 0.846 347 Q CB -0.068 28.669 28.738 -0.001 0.000 1.117 347 Q HN 0.671 nan 8.270 nan 0.000 0.630 348 A N -0.041 122.768 122.820 -0.018 0.000 2.246 348 A HA 0.670 4.991 4.320 0.002 0.000 0.291 348 A C 0.441 178.002 177.584 -0.038 0.000 1.103 348 A CA -0.148 51.879 52.037 -0.017 0.000 0.844 348 A CB -0.202 18.791 19.000 -0.012 0.000 1.136 348 A HN 0.453 nan 8.150 nan 0.000 0.500 349 G N -2.358 106.425 108.800 -0.029 0.000 2.432 349 G HA2 0.538 4.499 3.960 0.002 0.000 0.257 349 G HA3 0.538 4.499 3.960 0.002 0.000 0.257 349 G C 0.347 175.223 174.900 -0.041 0.000 1.238 349 G CA 0.441 45.516 45.100 -0.041 0.000 0.838 349 G HN 1.581 nan 8.290 nan 0.000 0.547 350 A N 0.833 123.622 122.820 -0.052 0.000 2.591 350 A HA 0.683 5.004 4.320 0.002 0.000 0.204 350 A C 0.956 178.515 177.584 -0.042 0.000 1.410 350 A CA 0.898 52.909 52.037 -0.043 0.000 1.065 350 A CB 0.355 19.326 19.000 -0.049 0.000 1.362 350 A HN 1.705 nan 8.150 nan 0.000 0.566 351 A N 0.656 123.446 122.820 -0.050 0.000 2.586 351 A HA 0.781 5.103 4.320 0.002 0.000 0.320 351 A C 0.289 177.851 177.584 -0.036 0.000 1.281 351 A CA 0.334 52.344 52.037 -0.044 0.000 0.775 351 A CB -0.185 18.782 19.000 -0.057 0.000 1.122 351 A HN 1.166 nan 8.150 nan 0.000 0.470 352 A N 1.139 123.945 122.820 -0.024 0.000 2.517 352 A HA 0.810 5.131 4.320 0.002 0.000 0.280 352 A C 0.863 178.439 177.584 -0.013 0.000 1.353 352 A CA -0.016 52.012 52.037 -0.016 0.000 0.907 352 A CB -0.008 18.986 19.000 -0.009 0.000 1.495 352 A HN 1.373 nan 8.150 nan 0.000 0.506 353 S N -0.677 115.021 115.700 -0.005 0.000 2.544 353 S HA 0.134 4.605 4.470 0.002 0.000 0.290 353 S C 0.550 175.151 174.600 0.002 0.000 1.276 353 S CA 0.157 58.357 58.200 -0.000 0.000 1.075 353 S CB 0.061 63.268 63.200 0.012 0.000 0.849 353 S HN 0.678 nan 8.310 nan 0.000 0.494 354 E N 3.428 123.627 120.200 -0.002 0.000 3.553 354 E HA 0.520 4.871 4.350 0.002 0.000 0.546 354 E C -0.022 176.595 176.600 0.028 0.000 0.242 354 E CA 0.590 56.993 56.400 0.005 0.000 3.197 354 E CB 0.312 30.008 29.700 -0.008 0.000 2.344 354 E HN 0.832 nan 8.360 nan 0.000 0.359 355 S N -1.809 113.919 115.700 0.046 0.000 2.627 355 S HA 0.315 4.786 4.470 0.002 0.000 0.268 355 S C -0.920 173.742 174.600 0.104 0.000 1.130 355 S CA -0.261 57.981 58.200 0.070 0.000 0.819 355 S CB 0.268 63.496 63.200 0.048 0.000 1.100 355 S HN 0.581 nan 8.310 nan 0.000 0.465 356 L N -0.143 121.143 121.223 0.106 0.000 3.717 356 L HA -0.148 4.193 4.340 0.002 0.000 0.411 356 L C -0.534 176.444 176.870 0.180 0.000 1.233 356 L CA 0.447 55.353 54.840 0.109 0.000 0.917 356 L CB -1.430 40.679 42.059 0.082 0.000 1.902 356 L HN 0.727 nan 8.230 nan 0.000 0.894 357 F N 1.398 121.363 119.950 0.025 0.000 2.366 357 F HA 0.554 5.082 4.527 0.002 0.000 0.328 357 F C 0.764 176.583 175.800 0.032 0.000 1.180 357 F CA -0.881 57.139 58.000 0.033 0.000 1.232 357 F CB 0.080 39.100 39.000 0.033 0.000 1.513 357 F HN -0.007 nan 8.300 nan 0.000 0.540 358 I N 0.428 120.884 120.570 -0.190 0.000 3.950 358 I HA 0.240 4.411 4.170 0.002 0.000 0.217 358 I C 1.285 177.216 176.117 -0.310 0.000 1.498 358 I CA -0.805 60.378 61.300 -0.195 0.000 0.801 358 I CB -0.088 37.871 38.000 -0.068 0.000 1.804 358 I HN 0.263 nan 8.210 nan 0.000 0.837 359 S N 1.544 117.145 115.700 -0.164 0.000 3.797 359 S HA -0.160 4.312 4.470 0.002 0.000 0.374 359 S C 0.571 175.096 174.600 -0.125 0.000 0.970 359 S CA 0.785 58.923 58.200 -0.104 0.000 1.177 359 S CB -1.600 61.547 63.200 -0.087 0.000 0.891 359 S HN 0.854 nan 8.310 nan 0.000 0.491 360 N N 0.514 119.064 118.700 -0.250 0.000 2.461 360 N HA 0.033 4.774 4.740 0.002 0.000 0.188 360 N C 0.958 176.440 175.510 -0.046 0.000 1.134 360 N CA 0.809 53.790 53.050 -0.115 0.000 0.878 360 N CB -0.229 38.120 38.487 -0.230 0.000 0.972 360 N HN 0.686 nan 8.380 nan 0.000 0.456 361 H N -0.467 118.662 119.070 0.098 0.000 2.547 361 H HA 0.291 4.848 4.556 0.002 0.000 0.266 361 H C 1.119 176.486 175.328 0.066 0.000 0.988 361 H CA 0.713 56.808 56.048 0.078 0.000 1.147 361 H CB 0.183 29.967 29.762 0.036 0.000 1.365 361 H HN 0.506 nan 8.280 nan 0.000 0.589 362 A N -0.057 122.837 122.820 0.124 0.000 2.251 362 A HA 0.136 4.457 4.320 0.002 0.000 0.209 362 A C 0.076 177.549 177.584 -0.184 0.000 1.187 362 A CA -0.018 51.995 52.037 -0.040 0.000 0.823 362 A CB -0.116 18.803 19.000 -0.134 0.000 0.846 362 A HN 0.139 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.330 120.300 0.050 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 363 Y CB 0.000 38.490 38.460 0.049 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758