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 3nyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEFIDLKNQ QARIKDKIDA GIQRVLRHGQ YILGPEVTEL EDRLADFVGA DATA SEQUENCE KYCISCANGT DALQIVQMAL GVGPGDEVIT PGFTYVATAE TVALLGAKPV DATA SEQUENCE YVDIDPRTYN LDPQLLEAAI TPRTKAIIPV SLYGQCADFD AINAIASKYG DATA SEQUENCE IPVIEDAAQS FGASYKGKRS CNLSTVACTS FFPSAPLGCY GDGGAIFTND DATA SEQUENCE DELATAIRQI ARHGQDRRYH HIRVGVNSRL DTLQAAILLP KLEIFEEEIA DATA SEQUENCE LRQKVAAEYD LSLKQVGIGT PFIEVNNISV YAQYTVRMDN RESVQASLKA DATA SEQUENCE AGVPTAVHYP IPLNKQPAVA DEKAKLPVGD KAATQVMSLP MHPYLDTASI DATA SEQUENCE KIICAALTN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.621 32.600 0.034 0.000 1.302 2 I N 1.604 122.214 120.570 0.066 0.000 2.362 2 I HA 0.269 4.434 4.170 -0.009 0.000 0.289 2 I C 0.151 176.337 176.117 0.115 0.000 0.994 2 I CA -0.635 60.719 61.300 0.090 0.000 1.158 2 I CB 1.540 39.597 38.000 0.096 0.000 1.315 2 I HN 0.409 nan 8.210 nan 0.000 0.451 3 E N 4.688 124.953 120.200 0.107 0.000 2.331 3 E HA 0.069 4.414 4.350 -0.009 0.000 0.272 3 E C 0.364 177.079 176.600 0.192 0.000 1.036 3 E CA -0.175 56.294 56.400 0.115 0.000 0.864 3 E CB 1.584 31.297 29.700 0.022 0.000 1.035 3 E HN 0.484 nan 8.360 nan 0.000 0.408 4 F N 2.486 122.493 119.950 0.096 0.000 2.060 4 F HA 0.007 4.528 4.527 -0.010 0.000 0.295 4 F C 0.959 176.880 175.800 0.203 0.000 1.120 4 F CA 1.226 59.309 58.000 0.139 0.000 1.205 4 F CB 0.358 39.426 39.000 0.114 0.000 0.986 4 F HN 0.328 nan 8.300 nan 0.000 0.470 5 I N 1.140 121.828 120.570 0.198 0.000 2.437 5 I HA 0.146 4.311 4.170 -0.009 0.000 0.279 5 I C -0.965 175.146 176.117 -0.010 0.000 1.028 5 I CA -0.761 60.605 61.300 0.110 0.000 1.142 5 I CB 0.767 38.887 38.000 0.201 0.000 1.266 5 I HN -0.068 nan 8.210 nan 0.000 0.461 6 D N 6.247 126.436 120.400 -0.352 0.000 2.351 6 D HA 0.227 4.862 4.640 -0.009 0.000 0.251 6 D C 0.529 176.724 176.300 -0.176 0.000 1.137 6 D CA 0.240 54.010 54.000 -0.383 0.000 0.879 6 D CB 1.584 41.919 40.800 -0.775 0.000 1.181 6 D HN 0.456 nan 8.370 nan 0.000 0.448 7 L N 3.112 124.296 121.223 -0.065 0.000 2.672 7 L HA 0.125 4.460 4.340 -0.009 0.000 0.236 7 L C 2.077 178.941 176.870 -0.009 0.000 1.092 7 L CA -0.078 54.770 54.840 0.014 0.000 0.887 7 L CB 0.259 42.337 42.059 0.031 0.000 1.168 7 L HN 0.235 nan 8.230 nan 0.000 0.502 8 K N 0.253 120.618 120.400 -0.057 0.000 2.103 8 K HA -0.081 4.234 4.320 -0.009 0.000 0.204 8 K C 1.780 178.332 176.600 -0.080 0.000 1.052 8 K CA 0.809 57.059 56.287 -0.062 0.000 0.945 8 K CB -0.089 32.373 32.500 -0.064 0.000 0.722 8 K HN 0.159 nan 8.250 nan 0.000 0.443 9 N N 1.867 120.502 118.700 -0.108 0.000 2.084 9 N HA -0.235 4.500 4.740 -0.009 0.000 0.190 9 N C 1.896 177.216 175.510 -0.318 0.000 1.030 9 N CA 1.441 54.383 53.050 -0.181 0.000 0.849 9 N CB 0.052 38.460 38.487 -0.132 0.000 1.012 9 N HN 0.281 nan 8.380 nan 0.000 0.423 10 Q N 0.567 120.224 119.800 -0.237 0.000 2.096 10 Q HA -0.201 4.134 4.340 -0.009 0.000 0.204 10 Q C 2.092 178.044 176.000 -0.081 0.000 0.982 10 Q CA 1.518 57.210 55.803 -0.186 0.000 0.850 10 Q CB -0.138 28.679 28.738 0.131 0.000 0.901 10 Q HN 0.486 nan 8.270 nan 0.000 0.422 11 Q N -0.596 119.200 119.800 -0.006 0.000 2.124 11 Q HA -0.159 4.175 4.340 -0.009 0.000 0.202 11 Q C 1.858 177.852 176.000 -0.009 0.000 0.977 11 Q CA 1.252 57.084 55.803 0.049 0.000 0.850 11 Q CB -0.145 28.642 28.738 0.083 0.000 0.901 11 Q HN 0.485 nan 8.270 nan 0.000 0.429 12 A N 0.990 123.777 122.820 -0.055 0.000 1.972 12 A HA -0.182 4.133 4.320 -0.009 0.000 0.219 12 A C 1.941 179.487 177.584 -0.062 0.000 1.169 12 A CA 1.301 53.303 52.037 -0.058 0.000 0.635 12 A CB -0.371 18.586 19.000 -0.073 0.000 0.810 12 A HN 0.390 nan 8.150 nan 0.000 0.446 13 R N -0.282 120.163 120.500 -0.093 0.000 2.148 13 R HA 0.021 4.355 4.340 -0.009 0.000 0.227 13 R C 1.199 177.483 176.300 -0.028 0.000 1.103 13 R CA 1.536 57.593 56.100 -0.072 0.000 0.983 13 R CB -0.383 29.849 30.300 -0.114 0.000 0.874 13 R HN 0.789 nan 8.270 nan 0.000 0.451 14 I N -3.106 117.454 120.570 -0.018 0.000 3.813 14 I HA 0.326 4.490 4.170 -0.009 0.000 0.323 14 I C 1.168 177.285 176.117 -0.000 0.000 1.536 14 I CA -0.427 60.870 61.300 -0.005 0.000 1.083 14 I CB 0.756 38.755 38.000 -0.002 0.000 1.265 14 I HN -0.256 nan 8.210 nan 0.000 0.507 15 K N 2.994 123.395 120.400 0.002 0.000 2.063 15 K HA -0.222 4.093 4.320 -0.009 0.000 0.208 15 K C 1.716 178.321 176.600 0.008 0.000 1.048 15 K CA 2.662 58.958 56.287 0.014 0.000 0.928 15 K CB -0.284 32.220 32.500 0.007 0.000 0.713 15 K HN 0.665 nan 8.250 nan 0.000 0.442 16 D N 0.450 120.851 120.400 0.001 0.000 2.116 16 D HA -0.229 4.406 4.640 -0.009 0.000 0.193 16 D C 1.385 177.684 176.300 -0.002 0.000 0.998 16 D CA 1.649 55.649 54.000 -0.000 0.000 0.836 16 D CB -0.373 40.426 40.800 -0.002 0.000 0.951 16 D HN 0.316 nan 8.370 nan 0.000 0.449 17 K N -0.144 120.253 120.400 -0.005 0.000 2.103 17 K HA 0.078 4.393 4.320 -0.009 0.000 0.204 17 K C 2.509 179.097 176.600 -0.019 0.000 1.052 17 K CA 0.593 56.873 56.287 -0.012 0.000 0.945 17 K CB 0.030 32.522 32.500 -0.013 0.000 0.722 17 K HN 0.214 nan 8.250 nan 0.000 0.443 18 I N 1.401 121.961 120.570 -0.017 0.000 2.202 18 I HA -0.271 3.894 4.170 -0.009 0.000 0.242 18 I C 1.754 177.869 176.117 -0.002 0.000 1.091 18 I CA 1.188 62.474 61.300 -0.023 0.000 1.368 18 I CB -0.213 37.788 38.000 0.001 0.000 1.058 18 I HN 0.124 nan 8.210 nan 0.000 0.410 19 D N 1.067 121.473 120.400 0.010 0.000 2.123 19 D HA -0.165 4.470 4.640 -0.009 0.000 0.196 19 D C 2.235 178.534 176.300 -0.002 0.000 0.992 19 D CA 1.646 55.651 54.000 0.009 0.000 0.833 19 D CB -0.153 40.652 40.800 0.008 0.000 0.954 19 D HN 0.348 nan 8.370 nan 0.000 0.455 20 A N 0.664 123.481 122.820 -0.005 0.000 1.933 20 A HA -0.014 4.301 4.320 -0.009 0.000 0.218 20 A C 2.360 179.935 177.584 -0.014 0.000 1.175 20 A CA 2.027 54.059 52.037 -0.008 0.000 0.628 20 A CB -0.955 18.042 19.000 -0.006 0.000 0.814 20 A HN 0.306 nan 8.150 nan 0.000 0.444 21 G N 0.114 108.903 108.800 -0.019 0.000 2.402 21 G HA2 -0.177 3.778 3.960 -0.009 0.000 0.216 21 G HA3 -0.177 3.778 3.960 -0.009 0.000 0.216 21 G C 1.528 176.410 174.900 -0.030 0.000 1.162 21 G CA 1.066 46.151 45.100 -0.025 0.000 0.777 21 G HN 0.466 nan 8.290 nan 0.000 0.539 22 I N 0.391 120.948 120.570 -0.021 0.000 2.127 22 I HA -0.230 3.935 4.170 -0.009 0.000 0.241 22 I C 3.011 179.112 176.117 -0.027 0.000 1.075 22 I CA 1.177 62.470 61.300 -0.012 0.000 1.334 22 I CB -0.190 37.815 38.000 0.009 0.000 1.040 22 I HN 0.151 nan 8.210 nan 0.000 0.405 23 Q N 0.437 120.222 119.800 -0.024 0.000 2.170 23 Q HA -0.157 4.178 4.340 -0.009 0.000 0.203 23 Q C 2.280 178.242 176.000 -0.064 0.000 0.976 23 Q CA 1.300 57.085 55.803 -0.030 0.000 0.858 23 Q CB -0.356 28.372 28.738 -0.016 0.000 0.907 23 Q HN 0.524 nan 8.270 nan 0.000 0.433 24 R N -0.153 120.306 120.500 -0.068 0.000 2.081 24 R HA -0.095 4.240 4.340 -0.009 0.000 0.235 24 R C 2.379 178.493 176.300 -0.311 0.000 1.131 24 R CA 1.358 57.405 56.100 -0.088 0.000 0.960 24 R CB -0.290 30.000 30.300 -0.016 0.000 0.856 24 R HN 0.078 nan 8.270 nan 0.000 0.436 25 V N 1.570 121.261 119.914 -0.370 0.000 2.358 25 V HA -0.212 3.902 4.120 -0.009 0.000 0.246 25 V C 2.311 178.109 176.094 -0.493 0.000 1.047 25 V CA 1.545 63.411 62.300 -0.724 0.000 1.035 25 V CB -0.426 31.239 31.823 -0.262 0.000 0.658 25 V HN 0.305 nan 8.190 nan 0.000 0.452 26 L N -0.344 120.799 121.223 -0.135 0.000 2.131 26 L HA -0.191 4.144 4.340 -0.009 0.000 0.210 26 L C 2.673 179.514 176.870 -0.049 0.000 1.092 26 L CA 1.750 56.609 54.840 0.032 0.000 0.759 26 L CB -0.583 41.504 42.059 0.046 0.000 0.903 26 L HN 0.291 nan 8.230 nan 0.000 0.435 27 R N -0.176 120.252 120.500 -0.121 0.000 2.075 27 R HA -0.149 4.186 4.340 -0.009 0.000 0.226 27 R C 2.540 178.806 176.300 -0.057 0.000 1.114 27 R CA 1.415 57.477 56.100 -0.065 0.000 0.972 27 R CB -0.099 30.179 30.300 -0.037 0.000 0.869 27 R HN 0.559 nan 8.270 nan 0.000 0.437 28 H N -2.009 117.008 119.070 -0.089 0.000 2.470 28 H HA 0.252 4.802 4.556 -0.010 0.000 0.289 28 H C 1.204 176.411 175.328 -0.202 0.000 1.033 28 H CA 0.896 56.873 56.048 -0.119 0.000 1.331 28 H CB -0.260 29.436 29.762 -0.110 0.000 1.414 28 H HN 0.376 nan 8.280 nan 0.000 0.545 29 G N -0.138 108.492 108.800 -0.282 0.000 2.148 29 G HA2 -0.356 3.598 3.960 -0.009 0.000 0.254 29 G HA3 -0.356 3.598 3.960 -0.009 0.000 0.254 29 G C 0.265 174.782 174.900 -0.639 0.000 0.981 29 G CA 0.434 45.221 45.100 -0.523 0.000 0.670 29 G HN 0.663 nan 8.290 nan 0.000 0.528 30 Q N 0.137 119.800 119.800 -0.228 0.000 2.569 30 Q HA 0.643 4.978 4.340 -0.009 0.000 0.226 30 Q C 0.790 176.688 176.000 -0.169 0.000 1.136 30 Q CA -0.828 54.876 55.803 -0.166 0.000 0.947 30 Q CB -0.106 28.571 28.738 -0.102 0.000 1.218 30 Q HN 0.447 nan 8.270 nan 0.000 0.547 31 Y N 2.020 122.379 120.300 0.099 0.000 2.519 31 Y HA 0.149 4.693 4.550 -0.010 0.000 0.287 31 Y C 0.362 176.293 175.900 0.051 0.000 1.128 31 Y CA 0.100 58.237 58.100 0.062 0.000 1.282 31 Y CB 0.611 39.090 38.460 0.032 0.000 1.027 31 Y HN 0.402 nan 8.280 nan 0.000 0.551 32 I N 1.043 121.697 120.570 0.140 0.000 2.382 32 I HA 0.147 4.312 4.170 -0.009 0.000 0.286 32 I C 0.105 176.247 176.117 0.043 0.000 1.002 32 I CA -0.960 60.395 61.300 0.092 0.000 1.135 32 I CB 1.174 39.227 38.000 0.089 0.000 1.288 32 I HN 0.176 nan 8.210 nan 0.000 0.448 33 L N 4.828 126.070 121.223 0.033 0.000 3.634 33 L HA -0.233 4.102 4.340 -0.009 0.000 0.423 33 L C 0.968 177.826 176.870 -0.019 0.000 1.253 33 L CA 0.365 55.209 54.840 0.005 0.000 0.885 33 L CB -1.589 40.470 42.059 0.000 0.000 1.789 33 L HN 0.863 nan 8.230 nan 0.000 0.904 34 G N -0.198 108.594 108.800 -0.014 0.000 2.588 34 G HA2 0.419 4.374 3.960 -0.009 0.000 0.278 34 G HA3 0.419 4.374 3.960 -0.009 0.000 0.278 34 G C -1.361 173.486 174.900 -0.090 0.000 1.307 34 G CA -0.350 44.706 45.100 -0.073 0.000 1.016 34 G HN 0.115 nan 8.290 nan 0.000 0.503 35 P HA -0.054 nan 4.420 nan 0.000 0.216 35 P C 1.348 178.618 177.300 -0.049 0.000 1.150 35 P CA 1.136 64.163 63.100 -0.121 0.000 0.837 35 P CB 0.234 31.827 31.700 -0.178 0.000 0.786 36 E N -0.920 119.273 120.200 -0.011 0.000 2.204 36 E HA -0.094 4.251 4.350 -0.009 0.000 0.194 36 E C 1.918 178.506 176.600 -0.020 0.000 0.989 36 E CA 0.640 57.039 56.400 -0.002 0.000 0.824 36 E CB -0.953 28.760 29.700 0.022 0.000 0.756 36 E HN 0.051 nan 8.360 nan 0.000 0.477 37 V N 0.460 120.364 119.914 -0.016 0.000 2.307 37 V HA -0.259 3.855 4.120 -0.009 0.000 0.245 37 V C 2.107 178.190 176.094 -0.018 0.000 1.045 37 V CA 2.168 64.457 62.300 -0.019 0.000 1.024 37 V CB -0.803 31.015 31.823 -0.009 0.000 0.651 37 V HN 0.324 nan 8.190 nan 0.000 0.449 38 T N -0.465 114.079 114.554 -0.017 0.000 2.746 38 T HA -0.247 4.098 4.350 -0.009 0.000 0.267 38 T C 1.871 176.570 174.700 -0.001 0.000 1.039 38 T CA 1.846 63.942 62.100 -0.008 0.000 1.142 38 T CB -0.219 68.640 68.868 -0.014 0.000 0.866 38 T HN 0.646 nan 8.240 nan 0.000 0.444 39 E N 0.400 120.595 120.200 -0.009 0.000 2.077 39 E HA -0.132 4.213 4.350 -0.009 0.000 0.193 39 E C 2.199 178.800 176.600 0.002 0.000 0.989 39 E CA 0.849 57.248 56.400 -0.002 0.000 0.800 39 E CB -0.161 29.534 29.700 -0.009 0.000 0.746 39 E HN 0.307 nan 8.360 nan 0.000 0.452 40 L N 1.553 122.765 121.223 -0.020 0.000 2.056 40 L HA -0.140 4.195 4.340 -0.009 0.000 0.207 40 L C 1.941 178.816 176.870 0.008 0.000 1.078 40 L CA 1.830 56.648 54.840 -0.037 0.000 0.749 40 L CB -0.297 41.703 42.059 -0.098 0.000 0.901 40 L HN 0.114 nan 8.230 nan 0.000 0.433 41 E N -0.539 119.670 120.200 0.015 0.000 2.118 41 E HA -0.235 4.109 4.350 -0.009 0.000 0.195 41 E C 1.735 178.394 176.600 0.099 0.000 0.992 41 E CA 1.353 57.781 56.400 0.047 0.000 0.804 41 E CB -0.137 29.574 29.700 0.019 0.000 0.741 41 E HN 0.567 nan 8.360 nan 0.000 0.458 42 D N 0.257 120.702 120.400 0.076 0.000 2.097 42 D HA -0.099 4.536 4.640 -0.009 0.000 0.197 42 D C 1.988 178.362 176.300 0.124 0.000 0.984 42 D CA 0.930 54.983 54.000 0.088 0.000 0.826 42 D CB -0.117 40.716 40.800 0.055 0.000 0.973 42 D HN 0.090 nan 8.370 nan 0.000 0.460 43 R N 0.108 120.675 120.500 0.111 0.000 2.096 43 R HA 0.001 4.336 4.340 -0.009 0.000 0.235 43 R C 2.528 178.971 176.300 0.239 0.000 1.127 43 R CA 0.575 56.760 56.100 0.142 0.000 0.968 43 R CB -0.265 30.089 30.300 0.090 0.000 0.861 43 R HN 0.216 nan 8.270 nan 0.000 0.440 44 L N -0.001 121.380 121.223 0.263 0.000 2.109 44 L HA -0.078 4.257 4.340 -0.009 0.000 0.207 44 L C 2.645 179.878 176.870 0.604 0.000 1.086 44 L CA 0.959 56.081 54.840 0.470 0.000 0.760 44 L CB -0.502 41.853 42.059 0.493 0.000 0.910 44 L HN 0.233 nan 8.230 nan 0.000 0.437 45 A N -0.128 122.984 122.820 0.487 0.000 1.933 45 A HA -0.222 4.092 4.320 -0.009 0.000 0.218 45 A C 1.894 179.636 177.584 0.264 0.000 1.175 45 A CA 1.903 54.193 52.037 0.422 0.000 0.628 45 A CB -0.445 18.720 19.000 0.274 0.000 0.814 45 A HN 0.323 nan 8.150 nan 0.000 0.444 46 D N -1.110 119.426 120.400 0.227 0.000 2.117 46 D HA -0.121 4.514 4.640 -0.009 0.000 0.197 46 D C 1.600 178.005 176.300 0.174 0.000 0.987 46 D CA 1.180 55.276 54.000 0.160 0.000 0.829 46 D CB -0.448 40.435 40.800 0.138 0.000 0.961 46 D HN 0.484 nan 8.370 nan 0.000 0.460 47 F N 1.110 121.124 119.950 0.107 0.000 2.134 47 F HA -0.200 4.322 4.527 -0.009 0.000 0.299 47 F C 2.091 177.876 175.800 -0.024 0.000 1.097 47 F CA 1.069 59.113 58.000 0.072 0.000 1.264 47 F CB -0.055 39.048 39.000 0.172 0.000 1.001 47 F HN -0.205 nan 8.300 nan 0.000 0.479 48 V N 0.119 120.109 119.914 0.127 0.000 2.591 48 V HA 0.057 4.171 4.120 -0.009 0.000 0.249 48 V C 1.992 178.009 176.094 -0.128 0.000 1.053 48 V CA 1.417 63.648 62.300 -0.116 0.000 1.068 48 V CB -1.015 30.661 31.823 -0.244 0.000 0.689 48 V HN 0.686 nan 8.190 nan 0.000 0.462 49 G N -0.233 108.544 108.800 -0.037 0.000 2.132 49 G HA2 -0.111 3.843 3.960 -0.009 0.000 0.234 49 G HA3 -0.111 3.843 3.960 -0.009 0.000 0.234 49 G C 0.158 175.061 174.900 0.005 0.000 0.989 49 G CA 0.206 45.288 45.100 -0.031 0.000 0.676 49 G HN 1.035 nan 8.290 nan 0.000 0.522 50 A N -0.400 122.457 122.820 0.063 0.000 2.293 50 A HA 0.806 5.121 4.320 -0.009 0.000 0.302 50 A C 1.194 178.824 177.584 0.077 0.000 1.119 50 A CA 0.728 52.833 52.037 0.113 0.000 0.823 50 A CB 0.858 20.020 19.000 0.269 0.000 1.097 50 A HN 0.411 nan 8.150 nan 0.000 0.491 51 K N -0.217 120.176 120.400 -0.012 0.000 2.155 51 K HA -0.015 4.300 4.320 -0.009 0.000 0.203 51 K C -0.835 175.546 176.600 -0.365 0.000 1.052 51 K CA 1.190 57.322 56.287 -0.258 0.000 0.948 51 K CB -0.108 32.113 32.500 -0.465 0.000 0.728 51 K HN 0.682 nan 8.250 nan 0.000 0.448 52 Y N -0.995 119.379 120.300 0.123 0.000 2.462 52 Y HA 0.358 4.904 4.550 -0.006 0.000 0.346 52 Y C -0.781 175.169 175.900 0.082 0.000 0.976 52 Y CA -1.306 56.845 58.100 0.085 0.000 1.044 52 Y CB 1.772 40.258 38.460 0.044 0.000 1.230 52 Y HN -0.078 nan 8.280 nan 0.000 0.455 53 C N 5.144 124.533 119.300 0.149 0.000 2.364 53 C HA 0.783 5.238 4.460 -0.009 0.000 0.324 53 C C -1.109 173.796 174.990 -0.142 0.000 1.234 53 C CA -0.763 58.148 59.018 -0.177 0.000 1.417 53 C CB -1.175 26.497 27.740 -0.113 0.000 2.101 53 C HN 0.705 nan 8.230 nan 0.000 0.466 54 I N 6.182 126.620 120.570 -0.220 0.000 2.328 54 I HA 0.326 4.491 4.170 -0.009 0.000 0.287 54 I C 0.853 176.870 176.117 -0.166 0.000 1.012 54 I CA 0.481 61.698 61.300 -0.137 0.000 1.195 54 I CB 1.553 39.486 38.000 -0.111 0.000 1.350 54 I HN 0.783 nan 8.210 nan 0.000 0.464 55 S N 5.388 121.028 115.700 -0.100 0.000 2.603 55 S HA 0.722 5.186 4.470 -0.009 0.000 0.268 55 S C 0.103 174.679 174.600 -0.040 0.000 1.317 55 S CA -0.573 57.597 58.200 -0.051 0.000 1.012 55 S CB 1.219 64.423 63.200 0.007 0.000 0.926 55 S HN 0.878 nan 8.310 nan 0.000 0.539 56 C N -0.955 118.334 119.300 -0.018 0.000 3.314 56 C HA 0.884 5.339 4.460 -0.009 0.000 0.344 56 C C 1.424 176.416 174.990 0.003 0.000 1.461 56 C CA -0.326 58.678 59.018 -0.023 0.000 1.249 56 C CB 0.830 28.540 27.740 -0.050 0.000 1.632 56 C HN 1.084 nan 8.230 nan 0.000 0.452 57 A N 0.841 123.661 122.820 -0.001 0.000 2.014 57 A HA 0.362 4.677 4.320 -0.009 0.000 0.218 57 A C 0.581 178.184 177.584 0.033 0.000 1.163 57 A CA 1.774 53.825 52.037 0.022 0.000 0.652 57 A CB -0.889 18.121 19.000 0.016 0.000 0.808 57 A HN 1.528 nan 8.150 nan 0.000 0.449 58 N N -5.557 113.147 118.700 0.006 0.000 3.355 58 N HA 0.359 5.094 4.740 -0.009 0.000 0.238 58 N C 0.551 176.040 175.510 -0.036 0.000 1.466 58 N CA -0.043 53.012 53.050 0.008 0.000 0.882 58 N CB 0.152 38.672 38.487 0.054 0.000 1.406 58 N HN -0.048 nan 8.380 nan 0.000 0.500 59 G N -1.158 107.616 108.800 -0.044 0.000 2.448 59 G HA2 -0.107 3.847 3.960 -0.009 0.000 0.218 59 G HA3 -0.107 3.847 3.960 -0.009 0.000 0.218 59 G C 0.655 175.549 174.900 -0.010 0.000 1.135 59 G CA 1.440 46.506 45.100 -0.056 0.000 0.784 59 G HN 0.593 nan 8.290 nan 0.000 0.543 60 T N 1.036 115.600 114.554 0.016 0.000 2.770 60 T HA -0.031 4.314 4.350 -0.009 0.000 0.258 60 T C 1.980 176.683 174.700 0.006 0.000 1.039 60 T CA 1.244 63.360 62.100 0.027 0.000 1.143 60 T CB -0.279 68.617 68.868 0.046 0.000 0.866 60 T HN 0.125 nan 8.240 nan 0.000 0.428 61 D N 1.652 122.052 120.400 0.000 0.000 2.149 61 D HA -0.095 4.539 4.640 -0.009 0.000 0.194 61 D C 2.249 178.536 176.300 -0.022 0.000 1.001 61 D CA 1.370 55.362 54.000 -0.013 0.000 0.849 61 D CB -0.481 40.309 40.800 -0.016 0.000 0.939 61 D HN 0.406 nan 8.370 nan 0.000 0.449 62 A N 0.272 123.075 122.820 -0.028 0.000 1.877 62 A HA -0.124 4.190 4.320 -0.009 0.000 0.216 62 A C 2.363 179.936 177.584 -0.017 0.000 1.186 62 A CA 1.010 53.026 52.037 -0.035 0.000 0.620 62 A CB -0.834 18.135 19.000 -0.051 0.000 0.822 62 A HN 0.227 nan 8.150 nan 0.000 0.443 63 L N -0.724 120.496 121.223 -0.005 0.000 2.042 63 L HA -0.271 4.063 4.340 -0.009 0.000 0.210 63 L C 2.929 179.797 176.870 -0.003 0.000 1.076 63 L CA 1.937 56.780 54.840 0.005 0.000 0.749 63 L CB -0.512 41.554 42.059 0.012 0.000 0.893 63 L HN 0.608 nan 8.230 nan 0.000 0.432 64 Q N 0.553 120.348 119.800 -0.009 0.000 2.050 64 Q HA -0.222 4.113 4.340 -0.009 0.000 0.202 64 Q C 2.365 178.355 176.000 -0.016 0.000 0.980 64 Q CA 1.731 57.526 55.803 -0.013 0.000 0.840 64 Q CB -0.076 28.653 28.738 -0.015 0.000 0.898 64 Q HN 0.518 nan 8.270 nan 0.000 0.424 65 I N 0.172 120.730 120.570 -0.021 0.000 2.208 65 I HA -0.281 3.884 4.170 -0.009 0.000 0.245 65 I C 2.288 178.392 176.117 -0.022 0.000 1.097 65 I CA 0.863 62.147 61.300 -0.027 0.000 1.363 65 I CB -0.178 37.800 38.000 -0.037 0.000 1.051 65 I HN 0.101 nan 8.210 nan 0.000 0.413 66 V N 0.282 120.187 119.914 -0.015 0.000 2.343 66 V HA -0.299 3.816 4.120 -0.009 0.000 0.247 66 V C 2.396 178.487 176.094 -0.005 0.000 1.051 66 V CA 1.789 64.084 62.300 -0.008 0.000 1.036 66 V CB -0.742 31.084 31.823 0.005 0.000 0.654 66 V HN 0.472 nan 8.190 nan 0.000 0.451 67 Q N -0.783 119.014 119.800 -0.005 0.000 2.084 67 Q HA -0.216 4.119 4.340 -0.009 0.000 0.202 67 Q C 2.300 178.294 176.000 -0.010 0.000 0.978 67 Q CA 1.819 57.618 55.803 -0.006 0.000 0.844 67 Q CB -0.273 28.460 28.738 -0.009 0.000 0.898 67 Q HN 0.574 nan 8.270 nan 0.000 0.426 68 M N 0.001 119.594 119.600 -0.012 0.000 2.108 68 M HA -0.188 4.287 4.480 -0.009 0.000 0.261 68 M C 2.339 178.631 176.300 -0.012 0.000 1.066 68 M CA 1.519 56.812 55.300 -0.013 0.000 1.107 68 M CB -0.338 32.253 32.600 -0.015 0.000 1.356 68 M HN 0.245 nan 8.290 nan 0.000 0.406 69 A N 0.143 122.954 122.820 -0.014 0.000 2.019 69 A HA -0.087 4.228 4.320 -0.009 0.000 0.219 69 A C 1.969 179.547 177.584 -0.010 0.000 1.164 69 A CA 1.267 53.295 52.037 -0.015 0.000 0.644 69 A CB -0.801 18.186 19.000 -0.022 0.000 0.805 69 A HN 0.500 nan 8.150 nan 0.000 0.449 70 L N -1.298 119.921 121.223 -0.006 0.000 2.591 70 L HA 0.197 4.532 4.340 -0.009 0.000 0.228 70 L C 1.554 178.422 176.870 -0.003 0.000 1.133 70 L CA 0.477 55.316 54.840 -0.002 0.000 0.880 70 L CB -0.223 41.837 42.059 0.002 0.000 1.033 70 L HN 0.554 nan 8.230 nan 0.000 0.450 71 G N 0.532 109.328 108.800 -0.006 0.000 2.160 71 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.244 71 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.244 71 G C 0.170 175.065 174.900 -0.009 0.000 1.022 71 G CA -0.013 45.083 45.100 -0.007 0.000 0.741 71 G HN 0.089 nan 8.290 nan 0.000 0.508 72 V N 0.180 120.088 119.914 -0.011 0.000 2.585 72 V HA 0.601 4.716 4.120 -0.009 0.000 0.296 72 V C 1.168 177.252 176.094 -0.016 0.000 1.035 72 V CA 1.306 63.597 62.300 -0.014 0.000 1.084 72 V CB 1.046 32.859 31.823 -0.016 0.000 0.953 72 V HN 1.290 nan 8.190 nan 0.000 0.483 73 G N 5.411 114.200 108.800 -0.019 0.000 2.561 73 G HA2 0.514 4.468 3.960 -0.009 0.000 0.310 73 G HA3 0.514 4.468 3.960 -0.009 0.000 0.310 73 G C -3.389 171.498 174.900 -0.021 0.000 1.292 73 G CA -1.097 43.992 45.100 -0.019 0.000 0.811 73 G HN 0.451 nan 8.290 nan 0.000 0.482 74 P HA 0.274 nan 4.420 nan 0.000 0.261 74 P C 0.965 178.253 177.300 -0.020 0.000 1.173 74 P CA 2.251 65.338 63.100 -0.021 0.000 0.760 74 P CB 0.836 32.526 31.700 -0.017 0.000 0.783 75 G N 1.774 110.560 108.800 -0.024 0.000 2.232 75 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.226 75 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.226 75 G C -0.085 174.799 174.900 -0.027 0.000 0.996 75 G CA -0.302 44.784 45.100 -0.023 0.000 0.626 75 G HN 0.508 nan 8.290 nan 0.000 0.509 76 D N 0.875 121.257 120.400 -0.029 0.000 2.277 76 D HA 0.621 5.256 4.640 -0.009 0.000 0.250 76 D C 0.196 176.468 176.300 -0.047 0.000 1.032 76 D CA -0.130 53.850 54.000 -0.033 0.000 0.947 76 D CB 1.318 42.101 40.800 -0.028 0.000 1.159 76 D HN 0.453 nan 8.370 nan 0.000 0.460 77 E N -0.087 120.082 120.200 -0.052 0.000 2.212 77 E HA 0.549 4.894 4.350 -0.009 0.000 0.268 77 E C -1.098 175.461 176.600 -0.069 0.000 0.902 77 E CA -0.911 55.445 56.400 -0.073 0.000 0.779 77 E CB 2.455 32.109 29.700 -0.078 0.000 1.172 77 E HN 0.010 nan 8.360 nan 0.000 0.409 78 V N 4.054 123.915 119.914 -0.087 0.000 2.483 78 V HA 0.342 4.456 4.120 -0.009 0.000 0.297 78 V C -0.249 175.787 176.094 -0.097 0.000 1.027 78 V CA -0.633 61.623 62.300 -0.073 0.000 0.855 78 V CB 1.374 33.162 31.823 -0.059 0.000 0.995 78 V HN 0.614 nan 8.190 nan 0.000 0.424 79 I N 4.986 125.514 120.570 -0.071 0.000 2.474 79 I HA 0.507 4.671 4.170 -0.009 0.000 0.287 79 I C 0.608 176.705 176.117 -0.034 0.000 1.048 79 I CA 0.463 61.721 61.300 -0.069 0.000 1.383 79 I CB 1.604 39.575 38.000 -0.048 0.000 1.412 79 I HN 0.835 nan 8.210 nan 0.000 0.531 80 T N 3.991 118.536 114.554 -0.014 0.000 2.864 80 T HA 0.574 4.919 4.350 -0.009 0.000 0.299 80 T C -2.940 171.843 174.700 0.139 0.000 1.166 80 T CA -2.104 60.029 62.100 0.056 0.000 1.007 80 T CB 2.149 71.061 68.868 0.072 0.000 1.219 80 T HN 0.125 nan 8.240 nan 0.000 0.506 81 P HA 0.275 nan 4.420 nan 0.000 0.274 81 P C 1.091 178.503 177.300 0.187 0.000 1.237 81 P CA -0.143 63.040 63.100 0.138 0.000 0.793 81 P CB 0.320 32.082 31.700 0.104 0.000 0.977 82 G N 0.619 109.495 108.800 0.126 0.000 2.448 82 G HA2 -0.146 3.809 3.960 -0.009 0.000 0.218 82 G HA3 -0.146 3.809 3.960 -0.009 0.000 0.218 82 G C 0.000 174.873 174.900 -0.045 0.000 1.135 82 G CA 0.215 45.249 45.100 -0.110 0.000 0.784 82 G HN 0.494 nan 8.290 nan 0.000 0.543 83 F N 1.820 121.737 119.950 -0.054 0.000 2.291 83 F HA 0.606 5.130 4.527 -0.005 0.000 0.368 83 F C -0.009 175.799 175.800 0.013 0.000 1.085 83 F CA -0.361 57.645 58.000 0.010 0.000 1.165 83 F CB 1.261 40.313 39.000 0.086 0.000 1.429 83 F HN -0.011 nan 8.300 nan 0.000 0.503 84 T N 3.457 117.745 114.554 -0.443 0.000 2.677 84 T HA 0.174 4.519 4.350 -0.009 0.000 0.305 84 T C -1.700 172.394 174.700 -1.010 0.000 1.569 84 T CA -0.491 61.318 62.100 -0.485 0.000 0.984 84 T CB 0.305 69.076 68.868 -0.163 0.000 1.629 84 T HN 0.276 nan 8.240 nan 0.000 0.494 85 Y N 1.363 121.087 120.300 -0.959 0.000 2.426 85 Y HA 0.365 4.907 4.550 -0.013 0.000 0.344 85 Y C 1.553 177.200 175.900 -0.422 0.000 1.256 85 Y CA 0.535 58.163 58.100 -0.787 0.000 1.451 85 Y CB 0.715 38.978 38.460 -0.329 0.000 1.342 85 Y HN 0.363 nan 8.280 nan 0.000 0.600 86 V N 4.809 124.135 119.914 -0.980 0.000 2.490 86 V HA -0.257 3.858 4.120 -0.009 0.000 0.250 86 V C 1.983 177.847 176.094 -0.385 0.000 1.061 86 V CA 2.281 64.217 62.300 -0.606 0.000 1.064 86 V CB -1.109 30.358 31.823 -0.593 0.000 0.670 86 V HN 1.006 nan 8.190 nan 0.000 0.461 87 A N -0.519 122.080 122.820 -0.370 0.000 1.948 87 A HA -0.264 4.051 4.320 -0.009 0.000 0.220 87 A C 2.326 179.886 177.584 -0.041 0.000 1.177 87 A CA 2.750 54.733 52.037 -0.090 0.000 0.636 87 A CB -1.177 17.894 19.000 0.118 0.000 0.815 87 A HN 0.582 nan 8.150 nan 0.000 0.449 88 T N -0.043 114.494 114.554 -0.028 0.000 2.720 88 T HA -0.032 4.312 4.350 -0.009 0.000 0.268 88 T C 2.005 176.701 174.700 -0.005 0.000 1.037 88 T CA 1.871 63.970 62.100 -0.001 0.000 1.144 88 T CB -0.296 68.575 68.868 0.004 0.000 0.864 88 T HN 0.641 nan 8.240 nan 0.000 0.444 89 A N 0.437 123.251 122.820 -0.010 0.000 2.085 89 A HA 0.226 4.540 4.320 -0.009 0.000 0.208 89 A C 2.119 179.690 177.584 -0.023 0.000 1.191 89 A CA 0.668 52.711 52.037 0.010 0.000 0.799 89 A CB -0.245 18.835 19.000 0.134 0.000 0.877 89 A HN 0.500 nan 8.150 nan 0.000 0.473 90 E N 0.637 120.807 120.200 -0.051 0.000 2.085 90 E HA -0.209 4.135 4.350 -0.009 0.000 0.194 90 E C 2.047 178.622 176.600 -0.042 0.000 0.994 90 E CA 2.022 58.387 56.400 -0.057 0.000 0.801 90 E CB -0.157 29.486 29.700 -0.095 0.000 0.743 90 E HN 0.693 nan 8.360 nan 0.000 0.453 91 T N -1.506 113.026 114.554 -0.035 0.000 2.788 91 T HA -0.112 4.233 4.350 -0.009 0.000 0.268 91 T C 2.017 176.701 174.700 -0.027 0.000 1.044 91 T CA 1.259 63.344 62.100 -0.025 0.000 1.139 91 T CB -0.656 68.202 68.868 -0.017 0.000 0.867 91 T HN 0.028 nan 8.240 nan 0.000 0.454 92 V N 2.593 122.488 119.914 -0.032 0.000 2.252 92 V HA -0.192 3.922 4.120 -0.009 0.000 0.249 92 V C 3.282 179.352 176.094 -0.041 0.000 1.056 92 V CA 2.055 64.331 62.300 -0.040 0.000 1.022 92 V CB -1.526 30.263 31.823 -0.058 0.000 0.641 92 V HN 0.716 nan 8.190 nan 0.000 0.445 93 A N -0.564 122.232 122.820 -0.040 0.000 1.930 93 A HA -0.143 4.171 4.320 -0.009 0.000 0.217 93 A C 2.138 179.705 177.584 -0.029 0.000 1.175 93 A CA 1.835 53.850 52.037 -0.036 0.000 0.627 93 A CB -0.545 18.436 19.000 -0.031 0.000 0.815 93 A HN 0.477 nan 8.150 nan 0.000 0.443 94 L N -0.258 120.949 121.223 -0.027 0.000 2.079 94 L HA -0.069 4.266 4.340 -0.009 0.000 0.210 94 L C 1.891 178.748 176.870 -0.021 0.000 1.081 94 L CA 1.673 56.499 54.840 -0.023 0.000 0.752 94 L CB -0.338 41.708 42.059 -0.021 0.000 0.896 94 L HN 0.382 nan 8.230 nan 0.000 0.433 95 L N -0.656 120.554 121.223 -0.022 0.000 2.599 95 L HA 0.205 4.540 4.340 -0.009 0.000 0.230 95 L C 1.614 178.471 176.870 -0.022 0.000 1.141 95 L CA 0.582 55.410 54.840 -0.020 0.000 0.877 95 L CB -0.703 41.343 42.059 -0.020 0.000 1.009 95 L HN 0.570 nan 8.230 nan 0.000 0.447 96 G N -0.394 108.392 108.800 -0.024 0.000 2.175 96 G HA2 -0.249 3.705 3.960 -0.009 0.000 0.244 96 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.244 96 G C 0.376 175.258 174.900 -0.030 0.000 0.982 96 G CA 0.008 45.093 45.100 -0.024 0.000 0.641 96 G HN 0.496 nan 8.290 nan 0.000 0.527 97 A N -0.260 122.539 122.820 -0.035 0.000 2.246 97 A HA 0.760 5.075 4.320 -0.009 0.000 0.291 97 A C 0.448 177.996 177.584 -0.060 0.000 1.103 97 A CA 0.402 52.413 52.037 -0.045 0.000 0.844 97 A CB 0.676 19.650 19.000 -0.044 0.000 1.136 97 A HN 0.600 nan 8.150 nan 0.000 0.500 98 K N 0.927 121.282 120.400 -0.075 0.000 2.293 98 K HA 0.449 4.764 4.320 -0.009 0.000 0.267 98 K C -2.807 173.698 176.600 -0.159 0.000 1.010 98 K CA -2.057 54.169 56.287 -0.103 0.000 0.875 98 K CB 1.015 33.460 32.500 -0.091 0.000 1.106 98 K HN 0.315 nan 8.250 nan 0.000 0.450 99 P HA 0.018 nan 4.420 nan 0.000 0.271 99 P C -1.079 175.894 177.300 -0.545 0.000 1.220 99 P CA -0.389 62.478 63.100 -0.387 0.000 0.768 99 P CB 0.942 32.356 31.700 -0.477 0.000 0.848 100 V N 5.374 125.014 119.914 -0.457 0.000 2.407 100 V HA 0.255 4.370 4.120 -0.009 0.000 0.291 100 V C -0.550 175.354 176.094 -0.316 0.000 1.018 100 V CA -0.555 61.534 62.300 -0.352 0.000 0.842 100 V CB 0.363 32.080 31.823 -0.177 0.000 0.996 100 V HN 0.366 nan 8.190 nan 0.000 0.426 101 Y N 3.583 123.872 120.300 -0.019 0.000 2.304 101 Y HA 0.584 5.128 4.550 -0.011 0.000 0.328 101 Y C 0.313 176.207 175.900 -0.010 0.000 1.123 101 Y CA -0.644 57.449 58.100 -0.012 0.000 1.218 101 Y CB 1.424 39.882 38.460 -0.005 0.000 1.207 101 Y HN 0.340 nan 8.280 nan 0.000 0.495 102 V N 3.220 123.232 119.914 0.163 0.000 2.628 102 V HA 0.239 4.353 4.120 -0.009 0.000 0.306 102 V C -0.226 175.918 176.094 0.083 0.000 1.045 102 V CA -1.068 61.282 62.300 0.083 0.000 0.905 102 V CB 1.983 33.828 31.823 0.036 0.000 0.997 102 V HN 0.670 nan 8.190 nan 0.000 0.436 103 D N 1.855 122.285 120.400 0.051 0.000 2.358 103 D HA 0.409 5.043 4.640 -0.009 0.000 0.244 103 D C -0.042 176.272 176.300 0.024 0.000 1.163 103 D CA -0.085 53.937 54.000 0.037 0.000 0.945 103 D CB 1.145 41.952 40.800 0.011 0.000 1.152 103 D HN 0.515 nan 8.370 nan 0.000 0.451 104 I N -1.584 118.995 120.570 0.016 0.000 2.918 104 I HA 0.379 4.544 4.170 -0.009 0.000 0.316 104 I C 0.353 176.439 176.117 -0.053 0.000 1.001 104 I CA -0.912 60.389 61.300 0.003 0.000 1.142 104 I CB 1.044 39.068 38.000 0.041 0.000 1.356 104 I HN 0.096 nan 8.210 nan 0.000 0.524 105 D N 3.824 124.183 120.400 -0.068 0.000 2.304 105 D HA 0.184 4.819 4.640 -0.009 0.000 0.250 105 D C -1.750 174.422 176.300 -0.214 0.000 1.107 105 D CA -1.821 52.112 54.000 -0.112 0.000 0.885 105 D CB 1.854 42.607 40.800 -0.078 0.000 1.192 105 D HN 0.374 nan 8.370 nan 0.000 0.436 106 P HA -0.037 nan 4.420 nan 0.000 0.226 106 P C 0.954 177.938 177.300 -0.526 0.000 1.153 106 P CA 0.765 63.664 63.100 -0.336 0.000 0.777 106 P CB 0.586 32.152 31.700 -0.224 0.000 0.794 107 R N -0.372 119.879 120.500 -0.415 0.000 2.103 107 R HA 0.042 4.377 4.340 -0.009 0.000 0.212 107 R C 2.440 178.574 176.300 -0.276 0.000 1.107 107 R CA 1.815 57.706 56.100 -0.348 0.000 1.025 107 R CB -1.009 29.085 30.300 -0.342 0.000 0.929 107 R HN 0.230 nan 8.270 nan 0.000 0.456 108 T N -2.771 111.722 114.554 -0.102 0.000 3.043 108 T HA -0.060 4.284 4.350 -0.009 0.000 0.263 108 T C 0.360 175.124 174.700 0.106 0.000 1.094 108 T CA 0.480 62.618 62.100 0.063 0.000 1.127 108 T CB -0.170 68.769 68.868 0.119 0.000 0.905 108 T HN 0.402 nan 8.240 nan 0.000 0.490 109 Y N 0.351 120.676 120.300 0.043 0.000 4.668 109 Y HA -0.193 4.351 4.550 -0.009 0.000 0.234 109 Y C 0.331 176.245 175.900 0.023 0.000 1.056 109 Y CA 0.252 58.358 58.100 0.009 0.000 2.025 109 Y CB -2.714 35.765 38.460 0.032 0.000 1.613 109 Y HN 0.334 nan 8.280 nan 0.000 0.653 110 N N 0.550 119.301 118.700 0.085 0.000 2.459 110 N HA 0.447 5.182 4.740 -0.009 0.000 0.288 110 N C -0.257 175.256 175.510 0.006 0.000 1.186 110 N CA -0.945 52.129 53.050 0.041 0.000 0.917 110 N CB 1.203 39.689 38.487 -0.001 0.000 1.219 110 N HN 0.224 nan 8.380 nan 0.000 0.525 111 L N 1.048 122.260 121.223 -0.017 0.000 2.640 111 L HA -0.087 4.248 4.340 -0.009 0.000 0.280 111 L C 0.134 176.975 176.870 -0.048 0.000 1.229 111 L CA 0.422 55.246 54.840 -0.027 0.000 0.919 111 L CB 0.175 42.202 42.059 -0.054 0.000 1.168 111 L HN 0.419 nan 8.230 nan 0.000 0.496 112 D N 7.681 128.064 120.400 -0.029 0.000 2.336 112 D HA 0.155 4.790 4.640 -0.009 0.000 0.249 112 D C -1.626 174.655 176.300 -0.032 0.000 1.213 112 D CA -2.082 51.898 54.000 -0.033 0.000 0.870 112 D CB 1.460 42.243 40.800 -0.028 0.000 1.076 112 D HN 0.335 nan 8.370 nan 0.000 0.483 113 P HA -0.114 nan 4.420 nan 0.000 0.222 113 P C 0.863 178.157 177.300 -0.010 0.000 1.147 113 P CA 0.890 63.972 63.100 -0.029 0.000 0.790 113 P CB 0.318 32.002 31.700 -0.027 0.000 0.780 114 Q N -0.799 118.995 119.800 -0.009 0.000 2.488 114 Q HA 0.077 4.412 4.340 -0.009 0.000 0.211 114 Q C 1.604 177.601 176.000 -0.004 0.000 0.967 114 Q CA 0.566 56.367 55.803 -0.003 0.000 0.926 114 Q CB -0.222 28.512 28.738 -0.007 0.000 0.992 114 Q HN 0.356 nan 8.270 nan 0.000 0.506 115 L N -0.533 120.685 121.223 -0.008 0.000 2.766 115 L HA 0.058 4.393 4.340 -0.009 0.000 0.242 115 L C 1.563 178.427 176.870 -0.010 0.000 1.136 115 L CA -0.139 54.696 54.840 -0.007 0.000 0.933 115 L CB 0.170 42.225 42.059 -0.006 0.000 1.241 115 L HN 0.196 nan 8.230 nan 0.000 0.522 116 L N 0.617 121.833 121.223 -0.011 0.000 2.044 116 L HA -0.121 4.213 4.340 -0.009 0.000 0.205 116 L C 2.321 179.172 176.870 -0.032 0.000 1.075 116 L CA 1.931 56.760 54.840 -0.018 0.000 0.747 116 L CB -0.338 41.713 42.059 -0.014 0.000 0.903 116 L HN 0.239 nan 8.230 nan 0.000 0.435 117 E N -0.479 119.714 120.200 -0.013 0.000 2.160 117 E HA -0.227 4.117 4.350 -0.009 0.000 0.195 117 E C 2.045 178.597 176.600 -0.080 0.000 0.991 117 E CA 1.090 57.470 56.400 -0.033 0.000 0.810 117 E CB -0.170 29.564 29.700 0.056 0.000 0.742 117 E HN 0.615 nan 8.360 nan 0.000 0.466 118 A N 0.625 123.419 122.820 -0.045 0.000 2.019 118 A HA -0.052 4.263 4.320 -0.009 0.000 0.219 118 A C 2.208 179.753 177.584 -0.066 0.000 1.164 118 A CA 1.535 53.545 52.037 -0.045 0.000 0.644 118 A CB -0.432 18.555 19.000 -0.023 0.000 0.805 118 A HN 0.382 nan 8.150 nan 0.000 0.449 119 A N -0.921 121.855 122.820 -0.073 0.000 2.238 119 A HA 0.403 4.718 4.320 -0.009 0.000 0.210 119 A C 0.797 178.313 177.584 -0.114 0.000 1.179 119 A CA -0.199 51.792 52.037 -0.076 0.000 0.827 119 A CB -0.221 18.745 19.000 -0.057 0.000 0.856 119 A HN 0.422 nan 8.150 nan 0.000 0.488 120 I N 1.831 122.296 120.570 -0.175 0.000 2.496 120 I HA 0.216 4.380 4.170 -0.009 0.000 0.285 120 I C 0.867 176.850 176.117 -0.224 0.000 1.080 120 I CA 0.187 61.338 61.300 -0.248 0.000 1.404 120 I CB 1.288 39.003 38.000 -0.474 0.000 1.403 120 I HN 0.369 nan 8.210 nan 0.000 0.539 121 T N 2.528 116.985 114.554 -0.162 0.000 2.831 121 T HA 0.444 4.789 4.350 -0.009 0.000 0.287 121 T C -2.312 172.339 174.700 -0.083 0.000 1.070 121 T CA -1.658 60.375 62.100 -0.111 0.000 1.010 121 T CB 1.656 70.478 68.868 -0.077 0.000 1.264 121 T HN 0.197 nan 8.240 nan 0.000 0.532 122 P HA 0.173 nan 4.420 nan 0.000 0.234 122 P C 0.990 178.277 177.300 -0.021 0.000 1.167 122 P CA 0.498 63.586 63.100 -0.020 0.000 0.763 122 P CB 0.060 31.755 31.700 -0.008 0.000 0.835 123 R N -1.781 118.699 120.500 -0.034 0.000 2.300 123 R HA 0.126 4.461 4.340 -0.009 0.000 0.199 123 R C 0.248 176.526 176.300 -0.038 0.000 0.920 123 R CA 0.229 56.309 56.100 -0.033 0.000 1.046 123 R CB -0.237 30.041 30.300 -0.037 0.000 0.984 123 R HN 0.092 nan 8.270 nan 0.000 0.493 124 T N 1.400 115.926 114.554 -0.047 0.000 2.784 124 T HA 0.025 4.370 4.350 -0.009 0.000 0.291 124 T C 0.844 175.529 174.700 -0.024 0.000 0.942 124 T CA 0.381 62.453 62.100 -0.048 0.000 1.161 124 T CB 1.226 70.052 68.868 -0.069 0.000 0.885 124 T HN 0.001 nan 8.240 nan 0.000 0.534 125 K N 1.793 122.180 120.400 -0.022 0.000 2.348 125 K HA 0.516 4.831 4.320 -0.009 0.000 0.194 125 K C 0.310 176.911 176.600 0.000 0.000 1.052 125 K CA 0.101 56.383 56.287 -0.008 0.000 1.004 125 K CB 0.610 33.103 32.500 -0.013 0.000 0.873 125 K HN 0.749 nan 8.250 nan 0.000 0.523 126 A N -0.056 122.761 122.820 -0.005 0.000 2.597 126 A HA 0.578 4.893 4.320 -0.009 0.000 0.292 126 A C -1.671 175.915 177.584 0.004 0.000 1.057 126 A CA -0.757 51.284 52.037 0.008 0.000 0.674 126 A CB 0.854 19.860 19.000 0.010 0.000 1.278 126 A HN 0.076 nan 8.150 nan 0.000 0.416 127 I N 1.238 121.822 120.570 0.023 0.000 2.436 127 I HA 0.447 4.612 4.170 -0.009 0.000 0.289 127 I C -0.798 175.348 176.117 0.048 0.000 1.010 127 I CA -0.288 61.026 61.300 0.023 0.000 1.098 127 I CB 1.911 39.928 38.000 0.028 0.000 1.266 127 I HN 0.511 nan 8.210 nan 0.000 0.434 128 I N 7.838 128.432 120.570 0.039 0.000 2.620 128 I HA 0.293 4.458 4.170 -0.009 0.000 0.280 128 I C -2.421 173.730 176.117 0.057 0.000 1.143 128 I CA -1.746 59.590 61.300 0.061 0.000 1.163 128 I CB 0.482 38.509 38.000 0.045 0.000 1.461 128 I HN 0.199 nan 8.210 nan 0.000 0.530 129 P HA 0.136 nan 4.420 nan 0.000 0.271 129 P C -0.275 177.063 177.300 0.064 0.000 1.218 129 P CA -0.086 63.010 63.100 -0.008 0.000 0.780 129 P CB 1.086 32.661 31.700 -0.207 0.000 0.901 130 V N 2.087 122.021 119.914 0.033 0.000 2.612 130 V HA 0.241 4.356 4.120 -0.009 0.000 0.301 130 V C 0.542 176.671 176.094 0.059 0.000 1.046 130 V CA -0.283 62.056 62.300 0.065 0.000 0.946 130 V CB 1.602 33.450 31.823 0.042 0.000 1.003 130 V HN 0.421 nan 8.190 nan 0.000 0.459 131 S N 4.480 120.245 115.700 0.108 0.000 3.363 131 S HA 0.348 4.812 4.470 -0.009 0.000 0.267 131 S C -0.285 174.356 174.600 0.067 0.000 1.288 131 S CA -0.265 57.998 58.200 0.106 0.000 0.948 131 S CB -0.323 62.979 63.200 0.169 0.000 1.397 131 S HN 0.495 nan 8.310 nan 0.000 0.493 132 L N 3.497 124.727 121.223 0.013 0.000 2.397 132 L HA 0.278 4.613 4.340 -0.009 0.000 0.271 132 L C 0.028 176.890 176.870 -0.013 0.000 1.148 132 L CA 0.439 55.225 54.840 -0.090 0.000 0.825 132 L CB -0.350 41.554 42.059 -0.259 0.000 1.117 132 L HN 0.675 nan 8.230 nan 0.000 0.456 133 Y N 2.594 122.932 120.300 0.063 0.000 4.753 133 Y HA -0.189 4.356 4.550 -0.009 0.000 0.232 133 Y C 1.395 177.302 175.900 0.013 0.000 1.029 133 Y CA 1.033 59.149 58.100 0.027 0.000 1.996 133 Y CB -2.223 36.242 38.460 0.009 0.000 1.602 133 Y HN 0.916 nan 8.280 nan 0.000 0.621 134 G N -0.388 108.507 108.800 0.159 0.000 2.144 134 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.218 134 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.218 134 G C -0.092 174.827 174.900 0.032 0.000 0.988 134 G CA 0.110 45.271 45.100 0.103 0.000 0.659 134 G HN 0.691 nan 8.290 nan 0.000 0.522 135 Q N 0.091 119.913 119.800 0.036 0.000 2.322 135 Q HA 0.579 4.914 4.340 -0.009 0.000 0.265 135 Q C 0.462 176.506 176.000 0.074 0.000 0.985 135 Q CA -0.750 55.062 55.803 0.015 0.000 0.849 135 Q CB 1.064 29.797 28.738 -0.007 0.000 1.274 135 Q HN 0.335 nan 8.270 nan 0.000 0.449 136 C N 3.284 122.652 119.300 0.113 0.000 2.642 136 C HA 0.391 4.845 4.460 -0.009 0.000 0.420 136 C C 1.083 176.123 174.990 0.084 0.000 1.349 136 C CA -0.316 58.806 59.018 0.172 0.000 1.821 136 C CB -0.736 27.151 27.740 0.246 0.000 2.637 136 C HN 0.908 nan 8.230 nan 0.000 0.605 137 A N 2.483 125.279 122.820 -0.040 0.000 2.409 137 A HA 0.184 4.499 4.320 -0.009 0.000 0.246 137 A C 0.639 177.934 177.584 -0.481 0.000 1.099 137 A CA 0.025 51.858 52.037 -0.339 0.000 0.789 137 A CB 0.119 18.734 19.000 -0.641 0.000 1.053 137 A HN 0.862 nan 8.150 nan 0.000 0.503 138 D N 0.253 120.424 120.400 -0.382 0.000 2.551 138 D HA 0.225 4.860 4.640 -0.009 0.000 0.223 138 D C 0.325 176.410 176.300 -0.359 0.000 1.144 138 D CA -0.054 53.836 54.000 -0.184 0.000 1.025 138 D CB -0.768 40.022 40.800 -0.015 0.000 1.085 138 D HN 0.354 nan 8.370 nan 0.000 0.506 139 F N 0.717 120.330 119.950 -0.561 0.000 2.216 139 F HA -0.121 4.399 4.527 -0.011 0.000 0.300 139 F C 2.041 177.778 175.800 -0.106 0.000 1.085 139 F CA 0.742 58.517 58.000 -0.376 0.000 1.326 139 F CB 0.073 38.773 39.000 -0.501 0.000 1.027 139 F HN 0.235 nan 8.300 nan 0.000 0.497 140 D N 0.040 120.569 120.400 0.215 0.000 2.097 140 D HA -0.135 4.500 4.640 -0.009 0.000 0.197 140 D C 2.372 178.748 176.300 0.127 0.000 0.984 140 D CA 1.478 55.613 54.000 0.224 0.000 0.826 140 D CB -0.583 40.383 40.800 0.277 0.000 0.973 140 D HN 0.239 nan 8.370 nan 0.000 0.460 141 A N 0.523 123.400 122.820 0.094 0.000 1.897 141 A HA -0.075 4.240 4.320 -0.009 0.000 0.215 141 A C 2.375 179.976 177.584 0.028 0.000 1.181 141 A CA 0.698 52.766 52.037 0.053 0.000 0.620 141 A CB -0.624 18.397 19.000 0.036 0.000 0.821 141 A HN 0.163 nan 8.150 nan 0.000 0.443 142 I N 0.179 120.740 120.570 -0.015 0.000 2.226 142 I HA -0.254 3.911 4.170 -0.009 0.000 0.245 142 I C 2.059 178.207 176.117 0.052 0.000 1.100 142 I CA 1.139 62.427 61.300 -0.020 0.000 1.374 142 I CB -0.405 37.513 38.000 -0.138 0.000 1.057 142 I HN 0.286 nan 8.210 nan 0.000 0.413 143 N N 1.130 119.885 118.700 0.092 0.000 2.166 143 N HA -0.134 4.601 4.740 -0.009 0.000 0.186 143 N C 1.885 177.445 175.510 0.084 0.000 1.019 143 N CA 1.562 54.678 53.050 0.109 0.000 0.856 143 N CB -0.405 38.158 38.487 0.127 0.000 0.993 143 N HN 0.359 nan 8.380 nan 0.000 0.426 144 A N 1.121 123.986 122.820 0.074 0.000 1.902 144 A HA -0.072 4.243 4.320 -0.009 0.000 0.217 144 A C 2.336 179.958 177.584 0.063 0.000 1.181 144 A CA 0.968 53.040 52.037 0.059 0.000 0.623 144 A CB -0.629 18.403 19.000 0.052 0.000 0.818 144 A HN 0.212 nan 8.150 nan 0.000 0.443 145 I N -0.409 120.210 120.570 0.083 0.000 2.202 145 I HA -0.232 3.933 4.170 -0.009 0.000 0.242 145 I C 2.981 179.213 176.117 0.191 0.000 1.091 145 I CA 0.968 62.349 61.300 0.135 0.000 1.368 145 I CB -0.350 37.723 38.000 0.121 0.000 1.058 145 I HN 0.345 nan 8.210 nan 0.000 0.410 146 A N -0.174 122.729 122.820 0.139 0.000 1.908 146 A HA -0.265 4.050 4.320 -0.009 0.000 0.218 146 A C 2.489 180.152 177.584 0.131 0.000 1.181 146 A CA 2.320 54.444 52.037 0.144 0.000 0.627 146 A CB -0.849 18.213 19.000 0.103 0.000 0.818 146 A HN 0.413 nan 8.150 nan 0.000 0.445 147 S N -0.534 115.216 115.700 0.084 0.000 2.382 147 S HA -0.197 4.268 4.470 -0.009 0.000 0.228 147 S C 2.064 176.664 174.600 -0.000 0.000 1.027 147 S CA 1.835 60.062 58.200 0.045 0.000 0.991 147 S CB -0.338 62.882 63.200 0.034 0.000 0.823 147 S HN 0.619 nan 8.310 nan 0.000 0.469 148 K N -1.002 119.372 120.400 -0.044 0.000 2.211 148 K HA -0.112 4.203 4.320 -0.009 0.000 0.204 148 K C 0.674 177.053 176.600 -0.369 0.000 1.047 148 K CA 1.535 57.675 56.287 -0.245 0.000 0.935 148 K CB -0.145 32.138 32.500 -0.362 0.000 0.728 148 K HN 0.564 nan 8.250 nan 0.000 0.452 149 Y N -1.129 119.178 120.300 0.012 0.000 2.500 149 Y HA 0.275 4.820 4.550 -0.008 0.000 0.246 149 Y C 0.940 176.846 175.900 0.010 0.000 1.146 149 Y CA 0.050 58.156 58.100 0.009 0.000 1.230 149 Y CB 1.419 39.883 38.460 0.007 0.000 1.214 149 Y HN 0.202 nan 8.280 nan 0.000 0.526 150 G N 1.351 110.217 108.800 0.111 0.000 2.176 150 G HA2 -0.295 3.659 3.960 -0.009 0.000 0.252 150 G HA3 -0.295 3.659 3.960 -0.009 0.000 0.252 150 G C -0.118 174.830 174.900 0.079 0.000 1.024 150 G CA 0.060 45.205 45.100 0.074 0.000 0.755 150 G HN 0.330 nan 8.290 nan 0.000 0.507 151 I N 2.047 122.675 120.570 0.096 0.000 2.336 151 I HA 0.328 4.492 4.170 -0.009 0.000 0.292 151 I C -1.556 174.599 176.117 0.064 0.000 0.991 151 I CA -2.508 58.836 61.300 0.074 0.000 1.227 151 I CB 1.662 39.708 38.000 0.075 0.000 1.366 151 I HN -0.079 nan 8.210 nan 0.000 0.466 152 P HA 0.115 nan 4.420 nan 0.000 0.271 152 P C -0.785 176.552 177.300 0.061 0.000 1.218 152 P CA -0.145 62.986 63.100 0.052 0.000 0.780 152 P CB 1.161 32.885 31.700 0.040 0.000 0.901 153 V N 4.624 124.584 119.914 0.076 0.000 2.384 153 V HA 0.319 4.433 4.120 -0.009 0.000 0.287 153 V C 0.464 176.619 176.094 0.102 0.000 1.020 153 V CA -0.527 61.839 62.300 0.110 0.000 0.850 153 V CB 1.143 33.064 31.823 0.164 0.000 0.987 153 V HN 0.367 nan 8.190 nan 0.000 0.436 154 I N 4.096 124.730 120.570 0.106 0.000 2.307 154 I HA 0.355 4.520 4.170 -0.009 0.000 0.289 154 I C 0.488 176.689 176.117 0.141 0.000 1.021 154 I CA -0.251 61.103 61.300 0.091 0.000 1.224 154 I CB 1.147 39.187 38.000 0.067 0.000 1.376 154 I HN 0.661 nan 8.210 nan 0.000 0.470 155 E N 5.608 125.874 120.200 0.110 0.000 2.257 155 E HA -0.027 4.318 4.350 -0.009 0.000 0.278 155 E C -0.527 176.159 176.600 0.144 0.000 1.049 155 E CA -0.484 56.025 56.400 0.183 0.000 0.876 155 E CB 0.764 30.429 29.700 -0.059 0.000 1.035 155 E HN 0.432 nan 8.360 nan 0.000 0.419 156 D N 4.055 124.552 120.400 0.161 0.000 2.483 156 D HA 0.143 4.778 4.640 -0.009 0.000 0.220 156 D C -0.183 176.190 176.300 0.122 0.000 1.173 156 D CA -0.122 53.946 54.000 0.113 0.000 0.964 156 D CB 0.513 41.364 40.800 0.085 0.000 1.046 156 D HN 0.461 nan 8.370 nan 0.000 0.517 157 A N 3.121 126.016 122.820 0.124 0.000 2.462 157 A HA 0.422 4.737 4.320 -0.009 0.000 0.261 157 A C 1.942 179.604 177.584 0.130 0.000 1.323 157 A CA 0.419 52.542 52.037 0.143 0.000 0.913 157 A CB -0.141 18.959 19.000 0.168 0.000 1.028 157 A HN 0.541 nan 8.150 nan 0.000 0.511 158 A N -0.051 122.813 122.820 0.074 0.000 1.997 158 A HA -0.246 4.068 4.320 -0.009 0.000 0.221 158 A C 1.908 179.530 177.584 0.062 0.000 1.172 158 A CA 1.915 53.968 52.037 0.026 0.000 0.645 158 A CB -0.273 18.716 19.000 -0.018 0.000 0.813 158 A HN 0.637 nan 8.150 nan 0.000 0.454 159 Q N -1.161 118.697 119.800 0.096 0.000 2.247 159 Q HA 0.096 4.431 4.340 -0.009 0.000 0.211 159 Q C 0.977 177.086 176.000 0.181 0.000 0.861 159 Q CA 0.592 56.471 55.803 0.127 0.000 0.949 159 Q CB 0.469 29.271 28.738 0.108 0.000 1.115 159 Q HN 0.730 nan 8.270 nan 0.000 0.507 160 S N -1.117 114.703 115.700 0.201 0.000 2.846 160 S HA 0.203 4.668 4.470 -0.009 0.000 0.249 160 S C -0.138 174.617 174.600 0.258 0.000 1.028 160 S CA -0.647 57.675 58.200 0.202 0.000 1.043 160 S CB -0.116 63.174 63.200 0.149 0.000 0.990 160 S HN 0.194 nan 8.310 nan 0.000 0.564 161 F N 3.284 123.354 119.950 0.201 0.000 2.608 161 F HA 0.459 4.981 4.527 -0.007 0.000 0.380 161 F C 1.528 177.620 175.800 0.487 0.000 1.083 161 F CA 1.676 59.836 58.000 0.266 0.000 1.266 161 F CB 0.177 39.304 39.000 0.211 0.000 1.076 161 F HN 0.458 nan 8.300 nan 0.000 0.574 162 G N 3.186 111.944 108.800 -0.070 0.000 2.234 162 G HA2 -0.151 3.803 3.960 -0.009 0.000 0.235 162 G HA3 -0.151 3.803 3.960 -0.009 0.000 0.235 162 G C 0.295 175.207 174.900 0.020 0.000 0.997 162 G CA -0.044 45.173 45.100 0.194 0.000 0.623 162 G HN 1.235 nan 8.290 nan 0.000 0.514 163 A N -0.048 122.791 122.820 0.032 0.000 2.346 163 A HA 0.753 5.068 4.320 -0.009 0.000 0.252 163 A C 0.615 178.183 177.584 -0.028 0.000 1.089 163 A CA 1.132 53.175 52.037 0.010 0.000 0.797 163 A CB 0.589 19.619 19.000 0.049 0.000 1.047 163 A HN 1.143 nan 8.150 nan 0.000 0.494 164 S N -0.850 114.844 115.700 -0.011 0.000 2.526 164 S HA 0.560 5.025 4.470 -0.009 0.000 0.293 164 S C -1.525 173.121 174.600 0.077 0.000 1.092 164 S CA -0.197 57.996 58.200 -0.012 0.000 0.980 164 S CB 1.256 64.420 63.200 -0.060 0.000 1.048 164 S HN 0.620 nan 8.310 nan 0.000 0.483 165 Y N 2.687 122.965 120.300 -0.036 0.000 2.349 165 Y HA 0.355 4.901 4.550 -0.007 0.000 0.324 165 Y C -0.044 175.850 175.900 -0.010 0.000 1.005 165 Y CA -0.781 57.320 58.100 0.003 0.000 1.240 165 Y CB 0.270 38.769 38.460 0.065 0.000 1.117 165 Y HN 0.821 nan 8.280 nan 0.000 0.463 166 K N 4.605 124.757 120.400 -0.413 0.000 3.071 166 K HA -0.252 4.063 4.320 -0.009 0.000 0.262 166 K C 0.950 177.455 176.600 -0.158 0.000 0.977 166 K CA 1.043 57.134 56.287 -0.327 0.000 0.721 166 K CB -1.677 30.538 32.500 -0.474 0.000 1.293 166 K HN 1.341 nan 8.250 nan 0.000 0.475 167 G N -0.513 108.219 108.800 -0.113 0.000 2.176 167 G HA2 -0.339 3.616 3.960 -0.009 0.000 0.253 167 G HA3 -0.339 3.616 3.960 -0.009 0.000 0.253 167 G C -0.011 174.842 174.900 -0.077 0.000 0.979 167 G CA 0.792 45.839 45.100 -0.088 0.000 0.641 167 G HN 0.359 nan 8.290 nan 0.000 0.530 168 K N 0.012 120.383 120.400 -0.047 0.000 2.166 168 K HA 0.655 4.970 4.320 -0.009 0.000 0.245 168 K C 0.243 176.803 176.600 -0.067 0.000 0.967 168 K CA -1.064 55.193 56.287 -0.051 0.000 0.863 168 K CB 1.008 33.507 32.500 -0.003 0.000 1.107 168 K HN -0.008 nan 8.250 nan 0.000 0.436 169 R N 0.771 121.189 120.500 -0.137 0.000 2.457 169 R HA 0.144 4.479 4.340 -0.009 0.000 0.284 169 R C 0.064 176.269 176.300 -0.157 0.000 1.024 169 R CA -0.360 55.630 56.100 -0.184 0.000 1.025 169 R CB 1.547 31.655 30.300 -0.319 0.000 1.063 169 R HN 0.654 nan 8.270 nan 0.000 0.493 170 S N 0.232 115.854 115.700 -0.129 0.000 2.561 170 S HA -0.104 4.361 4.470 -0.009 0.000 0.294 170 S C 0.647 175.125 174.600 -0.202 0.000 1.294 170 S CA 0.567 58.691 58.200 -0.126 0.000 1.055 170 S CB -0.005 63.169 63.200 -0.043 0.000 0.819 170 S HN 0.766 nan 8.310 nan 0.000 0.503 171 C N 2.562 121.749 119.300 -0.187 0.000 5.277 171 C HA -0.109 4.346 4.460 -0.009 0.000 0.225 171 C C 0.750 175.644 174.990 -0.159 0.000 1.237 171 C CA 0.596 59.510 59.018 -0.173 0.000 1.297 171 C CB -2.599 24.919 27.740 -0.371 0.000 1.947 171 C HN 0.955 nan 8.230 nan 0.000 0.642 172 N N 0.151 118.743 118.700 -0.181 0.000 2.553 172 N HA 0.498 5.233 4.740 -0.009 0.000 0.298 172 N C 0.400 175.825 175.510 -0.142 0.000 1.596 172 N CA -0.115 52.863 53.050 -0.120 0.000 0.910 172 N CB 0.070 38.494 38.487 -0.105 0.000 1.336 172 N HN 0.606 nan 8.380 nan 0.000 0.497 173 L N -1.388 119.677 121.223 -0.263 0.000 2.920 173 L HA 0.402 4.737 4.340 -0.009 0.000 0.257 173 L C 0.203 176.854 176.870 -0.364 0.000 1.150 173 L CA -0.078 54.544 54.840 -0.362 0.000 0.959 173 L CB 0.167 41.808 42.059 -0.696 0.000 1.321 173 L HN 0.192 nan 8.230 nan 0.000 0.555 174 S N -3.290 112.249 115.700 -0.268 0.000 2.727 174 S HA 0.259 4.724 4.470 -0.009 0.000 0.278 174 S C 0.586 175.161 174.600 -0.042 0.000 1.186 174 S CA -0.063 58.053 58.200 -0.140 0.000 0.836 174 S CB 1.228 64.315 63.200 -0.188 0.000 1.186 174 S HN -0.074 nan 8.310 nan 0.000 0.499 175 T N 0.437 114.997 114.554 0.011 0.000 2.653 175 T HA -0.007 4.338 4.350 -0.009 0.000 0.268 175 T C 0.813 175.538 174.700 0.043 0.000 1.035 175 T CA 2.091 64.212 62.100 0.033 0.000 1.154 175 T CB -0.469 68.425 68.868 0.043 0.000 0.862 175 T HN 1.165 nan 8.240 nan 0.000 0.441 176 V N -1.032 118.905 119.914 0.038 0.000 3.204 176 V HA 0.738 4.853 4.120 -0.009 0.000 0.298 176 V C -2.052 174.081 176.094 0.066 0.000 1.328 176 V CA -0.453 61.887 62.300 0.068 0.000 1.035 176 V CB 2.022 33.881 31.823 0.059 0.000 1.095 176 V HN 0.503 nan 8.190 nan 0.000 0.442 177 A N 3.184 126.080 122.820 0.126 0.000 2.572 177 A HA 0.889 5.204 4.320 -0.009 0.000 0.295 177 A C -1.158 176.550 177.584 0.207 0.000 1.072 177 A CA -0.363 51.759 52.037 0.141 0.000 0.691 177 A CB 1.790 20.864 19.000 0.123 0.000 1.291 177 A HN 1.218 nan 8.150 nan 0.000 0.404 178 C N 0.351 119.747 119.300 0.161 0.000 2.563 178 C HA 0.969 5.424 4.460 -0.009 0.000 0.314 178 C C 0.524 175.582 174.990 0.112 0.000 1.199 178 C CA -0.307 58.778 59.018 0.110 0.000 1.564 178 C CB 1.399 29.170 27.740 0.051 0.000 2.173 178 C HN 1.032 nan 8.230 nan 0.000 0.485 179 T N 0.454 115.027 114.554 0.032 0.000 2.812 179 T HA 0.726 5.071 4.350 -0.009 0.000 0.294 179 T C -1.205 173.295 174.700 -0.334 0.000 1.159 179 T CA -0.190 61.867 62.100 -0.071 0.000 1.008 179 T CB 1.821 70.716 68.868 0.045 0.000 1.289 179 T HN 0.782 nan 8.240 nan 0.000 0.514 180 S N 0.421 115.888 115.700 -0.388 0.000 2.526 180 S HA 0.684 5.149 4.470 -0.009 0.000 0.293 180 S C -1.149 173.150 174.600 -0.502 0.000 1.092 180 S CA -0.589 57.385 58.200 -0.376 0.000 0.980 180 S CB 0.565 63.699 63.200 -0.109 0.000 1.048 180 S HN 0.507 nan 8.310 nan 0.000 0.483 181 F N 3.394 123.347 119.950 0.004 0.000 2.850 181 F HA 0.389 4.913 4.527 -0.005 0.000 0.306 181 F C 0.228 176.052 175.800 0.039 0.000 1.162 181 F CA -1.461 56.518 58.000 -0.036 0.000 1.327 181 F CB -0.443 38.487 39.000 -0.117 0.000 0.953 181 F HN 0.588 nan 8.300 nan 0.000 0.507 182 F N 3.491 123.476 119.950 0.058 0.000 2.628 182 F HA 0.076 4.596 4.527 -0.011 0.000 0.362 182 F C -1.339 174.516 175.800 0.092 0.000 1.148 182 F CA -1.344 56.691 58.000 0.058 0.000 1.352 182 F CB 0.775 39.778 39.000 0.004 0.000 1.081 182 F HN -0.099 nan 8.300 nan 0.000 0.605 183 P HA -0.159 nan 4.420 nan 0.000 0.220 183 P C 1.259 178.550 177.300 -0.016 0.000 1.148 183 P CA 2.082 65.047 63.100 -0.224 0.000 0.803 183 P CB -0.036 31.475 31.700 -0.315 0.000 0.782 184 S N -1.766 113.980 115.700 0.078 0.000 2.562 184 S HA 0.242 4.707 4.470 -0.009 0.000 0.221 184 S C 1.077 175.835 174.600 0.263 0.000 0.975 184 S CA -0.137 58.207 58.200 0.239 0.000 0.918 184 S CB -0.888 62.530 63.200 0.363 0.000 0.772 184 S HN 0.072 nan 8.310 nan 0.000 0.531 185 A N 2.749 125.732 122.820 0.273 0.000 2.466 185 A HA 0.468 4.783 4.320 -0.009 0.000 0.238 185 A C -0.862 176.848 177.584 0.209 0.000 1.074 185 A CA -1.202 50.972 52.037 0.229 0.000 0.774 185 A CB -0.241 18.884 19.000 0.209 0.000 1.015 185 A HN 0.254 nan 8.150 nan 0.000 0.498 186 P HA -0.103 nan 4.420 nan 0.000 0.216 186 P C 0.204 177.613 177.300 0.182 0.000 1.153 186 P CA 0.998 64.299 63.100 0.336 0.000 0.858 186 P CB 0.058 32.055 31.700 0.495 0.000 0.789 187 L N -0.724 120.447 121.223 -0.086 0.000 2.298 187 L HA 0.706 5.040 4.340 -0.009 0.000 0.284 187 L C -0.072 176.777 176.870 -0.035 0.000 1.013 187 L CA -0.385 54.236 54.840 -0.366 0.000 0.824 187 L CB 1.074 42.657 42.059 -0.794 0.000 1.221 187 L HN -0.113 nan 8.230 nan 0.000 0.418 188 G N 3.377 112.146 108.800 -0.052 0.000 2.612 188 G HA2 0.574 4.529 3.960 -0.009 0.000 0.298 188 G HA3 0.574 4.529 3.960 -0.009 0.000 0.298 188 G C -0.569 174.284 174.900 -0.077 0.000 1.336 188 G CA -0.239 44.885 45.100 0.040 0.000 0.953 188 G HN 1.003 nan 8.290 nan 0.000 0.482 189 C N -0.652 118.627 119.300 -0.035 0.000 2.536 189 C HA 0.745 5.199 4.460 -0.009 0.000 0.385 189 C C -0.147 174.867 174.990 0.041 0.000 2.253 189 C CA -1.025 57.919 59.018 -0.123 0.000 1.823 189 C CB 0.356 28.030 27.740 -0.111 0.000 2.000 189 C HN 0.562 nan 8.230 nan 0.000 0.444 190 Y N 1.305 121.556 120.300 -0.081 0.000 2.602 190 Y HA 0.604 5.148 4.550 -0.010 0.000 0.373 190 Y C 0.927 176.778 175.900 -0.082 0.000 0.960 190 Y CA 0.088 58.134 58.100 -0.089 0.000 1.281 190 Y CB 0.173 38.592 38.460 -0.068 0.000 1.308 190 Y HN 1.270 nan 8.280 nan 0.000 0.595 191 G N -0.862 107.968 108.800 0.050 0.000 2.336 191 G HA2 0.037 3.991 3.960 -0.009 0.000 0.286 191 G HA3 0.037 3.991 3.960 -0.009 0.000 0.286 191 G C -1.689 173.221 174.900 0.016 0.000 1.269 191 G CA -0.999 44.109 45.100 0.014 0.000 0.873 191 G HN -0.071 nan 8.290 nan 0.000 0.494 192 D N 0.420 120.859 120.400 0.065 0.000 2.302 192 D HA 0.561 5.196 4.640 -0.009 0.000 0.248 192 D C 0.397 176.765 176.300 0.113 0.000 1.094 192 D CA 1.104 55.174 54.000 0.117 0.000 0.897 192 D CB 1.576 42.452 40.800 0.127 0.000 1.200 192 D HN 0.907 nan 8.370 nan 0.000 0.429 193 G N -0.518 108.368 108.800 0.143 0.000 2.601 193 G HA2 0.610 4.565 3.960 -0.009 0.000 0.291 193 G HA3 0.610 4.565 3.960 -0.009 0.000 0.291 193 G C -0.940 174.008 174.900 0.079 0.000 1.456 193 G CA -0.439 44.769 45.100 0.180 0.000 0.804 193 G HN 0.619 nan 8.290 nan 0.000 0.499 194 G N -1.507 107.297 108.800 0.007 0.000 2.606 194 G HA2 1.033 4.988 3.960 -0.009 0.000 0.300 194 G HA3 1.033 4.988 3.960 -0.009 0.000 0.300 194 G C -1.114 173.628 174.900 -0.265 0.000 1.360 194 G CA 0.316 45.191 45.100 -0.375 0.000 0.783 194 G HN 2.045 nan 8.290 nan 0.000 0.484 195 A N -1.094 121.512 122.820 -0.358 0.000 2.610 195 A HA 0.824 5.138 4.320 -0.009 0.000 0.291 195 A C -1.673 175.755 177.584 -0.260 0.000 1.086 195 A CA -0.552 51.331 52.037 -0.257 0.000 0.677 195 A CB 1.114 19.979 19.000 -0.226 0.000 1.278 195 A HN 0.953 nan 8.150 nan 0.000 0.414 196 I N 0.207 120.543 120.570 -0.389 0.000 2.582 196 I HA 0.599 4.764 4.170 -0.009 0.000 0.292 196 I C -1.487 174.352 176.117 -0.464 0.000 1.066 196 I CA -0.268 60.887 61.300 -0.242 0.000 1.053 196 I CB 1.984 39.909 38.000 -0.125 0.000 1.241 196 I HN 0.545 nan 8.210 nan 0.000 0.421 197 F N 2.764 122.767 119.950 0.089 0.000 2.551 197 F HA 0.756 5.279 4.527 -0.006 0.000 0.316 197 F C 0.259 176.120 175.800 0.102 0.000 1.089 197 F CA -0.645 57.429 58.000 0.123 0.000 0.915 197 F CB 2.395 41.481 39.000 0.144 0.000 1.186 197 F HN 0.294 nan 8.300 nan 0.000 0.456 198 T N 0.400 115.147 114.554 0.322 0.000 2.786 198 T HA 0.266 4.611 4.350 -0.009 0.000 0.316 198 T C -0.396 174.491 174.700 0.311 0.000 1.503 198 T CA -0.637 61.611 62.100 0.246 0.000 1.019 198 T CB 1.280 70.243 68.868 0.159 0.000 1.415 198 T HN 0.560 nan 8.240 nan 0.000 0.496 199 N N 1.258 120.093 118.700 0.225 0.000 2.254 199 N HA 0.106 4.841 4.740 -0.009 0.000 0.190 199 N C -0.306 175.370 175.510 0.277 0.000 1.107 199 N CA 0.031 53.208 53.050 0.212 0.000 0.869 199 N CB 0.399 38.948 38.487 0.103 0.000 0.983 199 N HN 0.626 nan 8.380 nan 0.000 0.487 200 D N 1.280 121.817 120.400 0.227 0.000 2.316 200 D HA 0.029 4.664 4.640 -0.009 0.000 0.245 200 D C 0.076 176.443 176.300 0.112 0.000 1.171 200 D CA -0.250 53.838 54.000 0.148 0.000 0.856 200 D CB 1.247 42.091 40.800 0.074 0.000 1.090 200 D HN -0.057 nan 8.370 nan 0.000 0.476 201 D N 3.359 123.849 120.400 0.150 0.000 2.097 201 D HA -0.167 4.467 4.640 -0.009 0.000 0.195 201 D C 1.449 177.680 176.300 -0.116 0.000 0.989 201 D CA 1.206 55.237 54.000 0.052 0.000 0.827 201 D CB 0.278 41.157 40.800 0.131 0.000 0.966 201 D HN 0.647 nan 8.370 nan 0.000 0.456 202 E N -0.070 120.104 120.200 -0.044 0.000 2.106 202 E HA -0.117 4.227 4.350 -0.009 0.000 0.192 202 E C 2.127 178.678 176.600 -0.080 0.000 0.984 202 E CA 0.180 56.547 56.400 -0.054 0.000 0.806 202 E CB -0.034 29.655 29.700 -0.018 0.000 0.750 202 E HN 0.102 nan 8.360 nan 0.000 0.458 203 L N 1.044 122.224 121.223 -0.071 0.000 2.056 203 L HA -0.085 4.249 4.340 -0.009 0.000 0.207 203 L C 2.245 179.036 176.870 -0.132 0.000 1.078 203 L CA 1.741 56.540 54.840 -0.068 0.000 0.749 203 L CB -0.533 41.509 42.059 -0.028 0.000 0.901 203 L HN 0.007 nan 8.230 nan 0.000 0.433 204 A N -1.733 120.937 122.820 -0.251 0.000 1.902 204 A HA -0.213 4.101 4.320 -0.009 0.000 0.217 204 A C 2.281 179.677 177.584 -0.312 0.000 1.181 204 A CA 2.324 54.121 52.037 -0.400 0.000 0.623 204 A CB -1.157 17.207 19.000 -1.059 0.000 0.818 204 A HN 0.483 nan 8.150 nan 0.000 0.443 205 T N 0.167 114.557 114.554 -0.274 0.000 2.708 205 T HA -0.010 4.335 4.350 -0.009 0.000 0.266 205 T C 2.247 176.885 174.700 -0.103 0.000 1.037 205 T CA 1.613 63.615 62.100 -0.163 0.000 1.146 205 T CB -0.455 68.345 68.868 -0.114 0.000 0.865 205 T HN 0.602 nan 8.240 nan 0.000 0.435 206 A N 1.065 123.832 122.820 -0.088 0.000 1.902 206 A HA -0.036 4.279 4.320 -0.009 0.000 0.217 206 A C 2.278 179.829 177.584 -0.055 0.000 1.181 206 A CA 1.285 53.288 52.037 -0.056 0.000 0.623 206 A CB -0.821 18.154 19.000 -0.043 0.000 0.818 206 A HN 0.518 nan 8.150 nan 0.000 0.443 207 I N -1.075 119.453 120.570 -0.071 0.000 2.163 207 I HA -0.270 3.895 4.170 -0.009 0.000 0.243 207 I C 2.736 178.814 176.117 -0.065 0.000 1.085 207 I CA 1.857 63.118 61.300 -0.066 0.000 1.347 207 I CB -0.253 37.703 38.000 -0.074 0.000 1.044 207 I HN 0.362 nan 8.210 nan 0.000 0.408 208 R N 0.592 121.046 120.500 -0.076 0.000 2.090 208 R HA -0.164 4.171 4.340 -0.009 0.000 0.228 208 R C 2.286 178.562 176.300 -0.040 0.000 1.110 208 R CA 1.245 57.309 56.100 -0.061 0.000 0.973 208 R CB -0.027 30.233 30.300 -0.067 0.000 0.869 208 R HN 0.417 nan 8.270 nan 0.000 0.440 209 Q N 0.217 119.997 119.800 -0.035 0.000 2.020 209 Q HA -0.161 4.174 4.340 -0.009 0.000 0.202 209 Q C 2.182 178.179 176.000 -0.004 0.000 0.982 209 Q CA 1.856 57.652 55.803 -0.011 0.000 0.838 209 Q CB -0.134 28.599 28.738 -0.008 0.000 0.899 209 Q HN 0.381 nan 8.270 nan 0.000 0.423 210 I N 0.696 121.256 120.570 -0.018 0.000 2.264 210 I HA -0.283 3.882 4.170 -0.009 0.000 0.248 210 I C 2.187 178.276 176.117 -0.047 0.000 1.111 210 I CA 1.021 62.309 61.300 -0.021 0.000 1.382 210 I CB -0.276 37.708 38.000 -0.027 0.000 1.060 210 I HN 0.173 nan 8.210 nan 0.000 0.418 211 A N 0.004 122.790 122.820 -0.056 0.000 2.168 211 A HA -0.008 4.307 4.320 -0.009 0.000 0.215 211 A C 1.266 178.789 177.584 -0.102 0.000 1.152 211 A CA 0.824 52.814 52.037 -0.078 0.000 0.716 211 A CB -0.108 18.854 19.000 -0.063 0.000 0.794 211 A HN 0.230 nan 8.150 nan 0.000 0.465 212 R N -0.126 120.335 120.500 -0.065 0.000 2.881 212 R HA 0.199 4.533 4.340 -0.009 0.000 0.331 212 R C -0.761 175.592 176.300 0.089 0.000 1.207 212 R CA -0.553 55.535 56.100 -0.021 0.000 1.265 212 R CB -0.676 29.637 30.300 0.023 0.000 1.351 212 R HN 0.538 nan 8.270 nan 0.000 0.613 213 H N 0.035 119.161 119.070 0.094 0.000 2.861 213 H HA -0.199 4.355 4.556 -0.005 0.000 0.289 213 H C 0.992 176.444 175.328 0.206 0.000 1.176 213 H CA 1.205 57.338 56.048 0.142 0.000 1.146 213 H CB -1.289 28.599 29.762 0.209 0.000 1.330 213 H HN 0.785 nan 8.280 nan 0.000 0.379 214 G N 0.353 109.253 108.800 0.166 0.000 2.179 214 G HA2 -0.348 3.607 3.960 -0.009 0.000 0.257 214 G HA3 -0.348 3.607 3.960 -0.009 0.000 0.257 214 G C 0.192 175.152 174.900 0.101 0.000 1.010 214 G CA 0.748 45.921 45.100 0.121 0.000 0.736 214 G HN 0.601 nan 8.290 nan 0.000 0.513 215 Q N -0.004 119.849 119.800 0.088 0.000 2.288 215 Q HA 0.404 4.738 4.340 -0.009 0.000 0.254 215 Q C 1.039 177.037 176.000 -0.004 0.000 0.932 215 Q CA 0.202 55.989 55.803 -0.027 0.000 0.902 215 Q CB 0.765 29.476 28.738 -0.044 0.000 1.203 215 Q HN 0.487 nan 8.270 nan 0.000 0.415 216 D N 2.066 122.473 120.400 0.012 0.000 2.389 216 D HA 0.014 4.648 4.640 -0.009 0.000 0.206 216 D C 0.075 176.399 176.300 0.039 0.000 1.055 216 D CA 0.237 54.262 54.000 0.041 0.000 0.856 216 D CB 0.497 41.343 40.800 0.076 0.000 0.957 216 D HN 0.514 nan 8.370 nan 0.000 0.509 217 R N -1.374 119.149 120.500 0.038 0.000 2.733 217 R HA 0.430 4.764 4.340 -0.009 0.000 0.272 217 R C -0.841 175.443 176.300 -0.027 0.000 1.029 217 R CA -1.094 55.007 56.100 0.001 0.000 0.888 217 R CB 1.127 31.425 30.300 -0.003 0.000 1.251 217 R HN -0.135 nan 8.270 nan 0.000 0.464 218 R N 0.984 121.448 120.500 -0.059 0.000 2.522 218 R HA -0.000 4.335 4.340 -0.009 0.000 0.284 218 R C -0.577 175.696 176.300 -0.044 0.000 1.032 218 R CA 0.572 56.596 56.100 -0.126 0.000 1.049 218 R CB -0.064 30.109 30.300 -0.211 0.000 0.956 218 R HN 0.826 nan 8.270 nan 0.000 0.422 219 Y N 0.500 120.706 120.300 -0.158 0.000 4.409 219 Y HA -0.370 4.172 4.550 -0.013 0.000 0.228 219 Y C -0.140 175.682 175.900 -0.130 0.000 1.108 219 Y CA 0.638 58.660 58.100 -0.129 0.000 1.955 219 Y CB -1.340 37.138 38.460 0.031 0.000 1.615 219 Y HN 0.691 nan 8.280 nan 0.000 0.665 220 H N 1.032 119.969 119.070 -0.222 0.000 2.708 220 H HA 0.283 4.836 4.556 -0.005 0.000 0.320 220 H C -0.620 174.556 175.328 -0.252 0.000 0.991 220 H CA -0.569 55.386 56.048 -0.155 0.000 1.243 220 H CB 0.637 30.365 29.762 -0.058 0.000 1.446 220 H HN 0.210 nan 8.280 nan 0.000 0.502 221 H N 7.743 126.681 119.070 -0.220 0.000 2.661 221 H HA 0.091 4.643 4.556 -0.007 0.000 0.290 221 H C 1.458 176.638 175.328 -0.247 0.000 1.082 221 H CA -0.226 55.741 56.048 -0.136 0.000 1.234 221 H CB 1.262 30.997 29.762 -0.045 0.000 1.387 221 H HN 0.702 nan 8.280 nan 0.000 0.476 222 I N 0.395 120.879 120.570 -0.143 0.000 3.427 222 I HA 0.156 4.321 4.170 -0.009 0.000 0.288 222 I C 0.581 176.674 176.117 -0.040 0.000 1.249 222 I CA 0.204 61.421 61.300 -0.138 0.000 1.421 222 I CB 0.245 38.186 38.000 -0.097 0.000 1.086 222 I HN 0.218 nan 8.210 nan 0.000 0.448 223 R N 0.186 120.687 120.500 0.001 0.000 2.764 223 R HA 0.597 4.932 4.340 -0.009 0.000 0.270 223 R C -1.215 175.102 176.300 0.029 0.000 1.014 223 R CA -0.907 55.198 56.100 0.009 0.000 0.904 223 R CB 1.421 31.724 30.300 0.004 0.000 1.236 223 R HN -0.128 nan 8.270 nan 0.000 0.466 224 V N 1.474 121.398 119.914 0.016 0.000 2.599 224 V HA 0.311 4.426 4.120 -0.009 0.000 0.300 224 V C 0.794 176.905 176.094 0.028 0.000 1.034 224 V CA 1.243 63.555 62.300 0.021 0.000 1.115 224 V CB 0.616 32.443 31.823 0.006 0.000 0.934 224 V HN 0.923 nan 8.190 nan 0.000 0.485 225 G N 3.523 112.353 108.800 0.050 0.000 3.243 225 G HA2 0.844 4.799 3.960 -0.009 0.000 0.248 225 G HA3 0.844 4.799 3.960 -0.009 0.000 0.248 225 G C -0.736 174.159 174.900 -0.008 0.000 1.267 225 G CA 0.064 45.177 45.100 0.021 0.000 0.906 225 G HN 1.163 nan 8.290 nan 0.000 0.592 226 V N -2.728 117.115 119.914 -0.117 0.000 3.206 226 V HA 0.728 4.843 4.120 -0.009 0.000 0.305 226 V C -1.309 174.495 176.094 -0.483 0.000 1.257 226 V CA -1.305 60.887 62.300 -0.180 0.000 1.057 226 V CB 1.924 33.688 31.823 -0.098 0.000 1.075 226 V HN 0.639 nan 8.190 nan 0.000 0.443 227 N N 1.611 120.077 118.700 -0.389 0.000 2.558 227 N HA 0.481 5.216 4.740 -0.009 0.000 0.233 227 N C -0.916 174.513 175.510 -0.135 0.000 1.038 227 N CA 0.344 53.193 53.050 -0.335 0.000 0.934 227 N CB 0.988 39.422 38.487 -0.088 0.000 1.175 227 N HN 0.904 nan 8.380 nan 0.000 0.512 228 S N 3.852 119.481 115.700 -0.118 0.000 2.496 228 S HA 0.486 4.950 4.470 -0.009 0.000 0.221 228 S C -0.891 173.685 174.600 -0.039 0.000 1.260 228 S CA -0.689 57.476 58.200 -0.058 0.000 1.181 228 S CB 0.086 63.252 63.200 -0.057 0.000 1.136 228 S HN 0.548 nan 8.310 nan 0.000 0.467 229 R N 1.846 122.339 120.500 -0.013 0.000 2.750 229 R HA 0.520 4.855 4.340 -0.009 0.000 0.281 229 R C -1.276 175.038 176.300 0.022 0.000 0.972 229 R CA -0.992 55.110 56.100 0.004 0.000 0.912 229 R CB 1.769 32.079 30.300 0.016 0.000 1.187 229 R HN 0.460 nan 8.270 nan 0.000 0.464 230 L N 2.748 123.987 121.223 0.027 0.000 2.278 230 L HA 0.207 4.542 4.340 -0.009 0.000 0.287 230 L C -0.697 176.195 176.870 0.037 0.000 1.072 230 L CA -0.129 54.737 54.840 0.043 0.000 0.819 230 L CB 0.570 42.660 42.059 0.053 0.000 1.176 230 L HN 0.448 nan 8.230 nan 0.000 0.435 231 D N 3.292 123.719 120.400 0.044 0.000 2.472 231 D HA -0.002 4.633 4.640 -0.009 0.000 0.237 231 D C 1.248 177.579 176.300 0.051 0.000 1.141 231 D CA 0.285 54.319 54.000 0.057 0.000 0.875 231 D CB 1.092 41.929 40.800 0.062 0.000 1.192 231 D HN 0.664 nan 8.370 nan 0.000 0.450 232 T N 1.814 116.415 114.554 0.077 0.000 2.759 232 T HA -0.157 4.188 4.350 -0.009 0.000 0.269 232 T C 2.108 176.842 174.700 0.057 0.000 1.042 232 T CA 0.747 62.890 62.100 0.072 0.000 1.140 232 T CB -0.114 68.824 68.868 0.118 0.000 0.864 232 T HN 0.323 nan 8.240 nan 0.000 0.455 233 L N 0.667 121.938 121.223 0.079 0.000 2.079 233 L HA -0.157 4.178 4.340 -0.009 0.000 0.210 233 L C 3.007 179.876 176.870 -0.003 0.000 1.081 233 L CA 1.135 56.005 54.840 0.049 0.000 0.752 233 L CB -0.428 41.673 42.059 0.069 0.000 0.896 233 L HN 0.220 nan 8.230 nan 0.000 0.433 234 Q N -0.641 119.155 119.800 -0.007 0.000 2.123 234 Q HA -0.088 4.247 4.340 -0.009 0.000 0.199 234 Q C 2.399 178.329 176.000 -0.117 0.000 0.966 234 Q CA 1.480 57.248 55.803 -0.058 0.000 0.845 234 Q CB -0.386 28.338 28.738 -0.023 0.000 0.907 234 Q HN 0.514 nan 8.270 nan 0.000 0.439 235 A N 1.232 124.000 122.820 -0.087 0.000 1.933 235 A HA -0.102 4.213 4.320 -0.009 0.000 0.218 235 A C 2.325 179.838 177.584 -0.119 0.000 1.175 235 A CA 1.893 53.857 52.037 -0.121 0.000 0.628 235 A CB -0.632 18.326 19.000 -0.070 0.000 0.814 235 A HN 0.352 nan 8.150 nan 0.000 0.444 236 A N -0.251 122.525 122.820 -0.074 0.000 1.933 236 A HA -0.060 4.255 4.320 -0.009 0.000 0.218 236 A C 2.095 179.610 177.584 -0.115 0.000 1.175 236 A CA 1.514 53.511 52.037 -0.068 0.000 0.628 236 A CB -0.540 18.441 19.000 -0.033 0.000 0.814 236 A HN 0.507 nan 8.150 nan 0.000 0.444 237 I N -0.640 119.835 120.570 -0.158 0.000 2.286 237 I HA -0.199 3.965 4.170 -0.009 0.000 0.245 237 I C 2.249 178.187 176.117 -0.299 0.000 1.104 237 I CA 0.848 61.997 61.300 -0.252 0.000 1.397 237 I CB -0.226 37.573 38.000 -0.334 0.000 1.072 237 I HN 0.261 nan 8.210 nan 0.000 0.417 238 L N 0.105 121.147 121.223 -0.301 0.000 2.131 238 L HA -0.211 4.124 4.340 -0.009 0.000 0.210 238 L C 2.465 179.173 176.870 -0.270 0.000 1.092 238 L CA 1.110 55.736 54.840 -0.357 0.000 0.759 238 L CB -0.421 41.339 42.059 -0.499 0.000 0.903 238 L HN 0.258 nan 8.230 nan 0.000 0.435 239 L N -0.000 121.107 121.223 -0.193 0.000 1.989 239 L HA -0.172 4.163 4.340 -0.009 0.000 0.211 239 L C -0.212 176.601 176.870 -0.096 0.000 1.071 239 L CA 1.608 56.372 54.840 -0.127 0.000 0.749 239 L CB -1.784 40.225 42.059 -0.083 0.000 0.890 239 L HN 0.256 nan 8.230 nan 0.000 0.431 240 P HA -0.103 nan 4.420 nan 0.000 0.225 240 P C 1.165 178.435 177.300 -0.050 0.000 1.156 240 P CA 1.206 64.274 63.100 -0.054 0.000 0.787 240 P CB 0.072 31.740 31.700 -0.053 0.000 0.802 241 K N -0.467 119.871 120.400 -0.105 0.000 2.103 241 K HA -0.070 4.245 4.320 -0.009 0.000 0.204 241 K C 2.014 178.580 176.600 -0.057 0.000 1.052 241 K CA 0.699 56.935 56.287 -0.086 0.000 0.945 241 K CB -0.665 31.724 32.500 -0.186 0.000 0.722 241 K HN 0.026 nan 8.250 nan 0.000 0.443 242 L N 1.767 122.920 121.223 -0.117 0.000 2.141 242 L HA -0.128 4.207 4.340 -0.009 0.000 0.209 242 L C 2.109 179.017 176.870 0.063 0.000 1.094 242 L CA 1.706 56.502 54.840 -0.073 0.000 0.763 242 L CB -0.298 41.674 42.059 -0.145 0.000 0.908 242 L HN 0.181 nan 8.230 nan 0.000 0.437 243 E N 0.084 120.310 120.200 0.044 0.000 2.153 243 E HA -0.214 4.131 4.350 -0.009 0.000 0.194 243 E C 1.881 178.548 176.600 0.112 0.000 0.988 243 E CA 1.642 58.087 56.400 0.075 0.000 0.811 243 E CB -0.230 29.496 29.700 0.043 0.000 0.746 243 E HN 0.766 nan 8.360 nan 0.000 0.466 244 I N -2.390 118.258 120.570 0.129 0.000 3.928 244 I HA 0.169 4.334 4.170 -0.009 0.000 0.335 244 I C 1.659 177.911 176.117 0.225 0.000 1.325 244 I CA -0.341 61.054 61.300 0.158 0.000 1.107 244 I CB -0.190 37.905 38.000 0.158 0.000 1.014 244 I HN -0.006 nan 8.210 nan 0.000 0.400 245 F N 2.404 122.387 119.950 0.056 0.000 2.163 245 F HA -0.084 4.439 4.527 -0.007 0.000 0.297 245 F C 2.398 178.263 175.800 0.108 0.000 1.094 245 F CA 1.417 59.453 58.000 0.061 0.000 1.290 245 F CB 0.232 39.226 39.000 -0.010 0.000 1.017 245 F HN 0.054 nan 8.300 nan 0.000 0.483 246 E N 0.260 120.500 120.200 0.066 0.000 2.085 246 E HA -0.309 4.036 4.350 -0.009 0.000 0.194 246 E C 2.068 178.639 176.600 -0.048 0.000 0.994 246 E CA 1.523 57.905 56.400 -0.030 0.000 0.801 246 E CB -0.349 29.408 29.700 0.096 0.000 0.743 246 E HN 0.579 nan 8.360 nan 0.000 0.453 247 E N 1.076 121.288 120.200 0.020 0.000 2.085 247 E HA -0.255 4.090 4.350 -0.009 0.000 0.194 247 E C 1.782 178.369 176.600 -0.022 0.000 0.994 247 E CA 1.270 57.679 56.400 0.014 0.000 0.801 247 E CB 0.070 29.805 29.700 0.059 0.000 0.743 247 E HN 0.282 nan 8.360 nan 0.000 0.453 248 E N 0.186 120.380 120.200 -0.010 0.000 2.110 248 E HA -0.184 4.161 4.350 -0.009 0.000 0.193 248 E C 2.216 178.754 176.600 -0.104 0.000 0.988 248 E CA 1.209 57.574 56.400 -0.058 0.000 0.804 248 E CB -0.112 29.633 29.700 0.074 0.000 0.745 248 E HN 0.414 nan 8.360 nan 0.000 0.458 249 I N 1.084 121.541 120.570 -0.189 0.000 2.226 249 I HA -0.268 3.897 4.170 -0.009 0.000 0.245 249 I C 2.543 178.611 176.117 -0.082 0.000 1.100 249 I CA 0.951 62.145 61.300 -0.176 0.000 1.374 249 I CB -0.304 37.515 38.000 -0.301 0.000 1.057 249 I HN 0.082 nan 8.210 nan 0.000 0.413 250 A N 1.009 123.780 122.820 -0.080 0.000 1.898 250 A HA -0.128 4.187 4.320 -0.009 0.000 0.216 250 A C 2.301 179.851 177.584 -0.056 0.000 1.181 250 A CA 1.274 53.280 52.037 -0.052 0.000 0.620 250 A CB -0.829 18.146 19.000 -0.042 0.000 0.819 250 A HN 0.362 nan 8.150 nan 0.000 0.442 251 L N -1.005 120.170 121.223 -0.081 0.000 2.042 251 L HA -0.223 4.112 4.340 -0.009 0.000 0.210 251 L C 2.836 179.636 176.870 -0.118 0.000 1.076 251 L CA 1.586 56.359 54.840 -0.111 0.000 0.749 251 L CB -0.493 41.457 42.059 -0.182 0.000 0.893 251 L HN 0.355 nan 8.230 nan 0.000 0.432 252 R N -0.545 119.901 120.500 -0.090 0.000 2.105 252 R HA -0.171 4.163 4.340 -0.009 0.000 0.239 252 R C 2.398 178.657 176.300 -0.068 0.000 1.135 252 R CA 1.051 57.116 56.100 -0.058 0.000 0.967 252 R CB -0.233 30.103 30.300 0.060 0.000 0.861 252 R HN 0.393 nan 8.270 nan 0.000 0.442 253 Q N 0.886 120.679 119.800 -0.012 0.000 2.084 253 Q HA -0.155 4.179 4.340 -0.009 0.000 0.202 253 Q C 1.797 177.761 176.000 -0.059 0.000 0.978 253 Q CA 1.575 57.383 55.803 0.007 0.000 0.844 253 Q CB -0.118 28.639 28.738 0.032 0.000 0.898 253 Q HN 0.387 nan 8.270 nan 0.000 0.426 254 K N -0.018 120.338 120.400 -0.074 0.000 2.155 254 K HA -0.011 4.304 4.320 -0.009 0.000 0.203 254 K C 2.226 178.746 176.600 -0.134 0.000 1.052 254 K CA 0.802 57.037 56.287 -0.086 0.000 0.948 254 K CB 0.009 32.463 32.500 -0.076 0.000 0.728 254 K HN -0.040 nan 8.250 nan 0.000 0.448 255 V N 1.692 121.500 119.914 -0.176 0.000 2.287 255 V HA -0.277 3.838 4.120 -0.009 0.000 0.248 255 V C 2.383 178.334 176.094 -0.239 0.000 1.053 255 V CA 2.203 64.358 62.300 -0.242 0.000 1.027 255 V CB -0.675 30.993 31.823 -0.258 0.000 0.646 255 V HN 0.361 nan 8.190 nan 0.000 0.447 256 A N -0.291 122.362 122.820 -0.280 0.000 1.969 256 A HA -0.019 4.296 4.320 -0.009 0.000 0.218 256 A C 2.401 179.948 177.584 -0.062 0.000 1.169 256 A CA 1.804 53.669 52.037 -0.285 0.000 0.635 256 A CB -0.665 17.790 19.000 -0.910 0.000 0.810 256 A HN 0.563 nan 8.150 nan 0.000 0.445 257 A N -0.138 122.641 122.820 -0.069 0.000 1.902 257 A HA -0.160 4.155 4.320 -0.009 0.000 0.217 257 A C 1.976 179.548 177.584 -0.020 0.000 1.181 257 A CA 2.130 54.161 52.037 -0.009 0.000 0.623 257 A CB -0.459 18.531 19.000 -0.017 0.000 0.818 257 A HN 0.513 nan 8.150 nan 0.000 0.443 258 E N -1.036 119.112 120.200 -0.086 0.000 2.077 258 E HA -0.174 4.171 4.350 -0.009 0.000 0.193 258 E C 1.676 178.214 176.600 -0.104 0.000 0.989 258 E CA 1.395 57.724 56.400 -0.118 0.000 0.800 258 E CB -0.492 29.089 29.700 -0.198 0.000 0.746 258 E HN 0.638 nan 8.360 nan 0.000 0.452 259 Y N 1.136 121.301 120.300 -0.224 0.000 2.165 259 Y HA -0.199 4.346 4.550 -0.009 0.000 0.286 259 Y C 2.063 177.928 175.900 -0.058 0.000 1.155 259 Y CA 1.782 59.725 58.100 -0.262 0.000 1.164 259 Y CB -0.412 37.614 38.460 -0.724 0.000 0.978 259 Y HN 0.144 nan 8.280 nan 0.000 0.513 260 D N -0.514 120.006 120.400 0.200 0.000 2.097 260 D HA -0.167 4.467 4.640 -0.009 0.000 0.195 260 D C 2.243 178.621 176.300 0.129 0.000 0.989 260 D CA 1.087 55.214 54.000 0.210 0.000 0.827 260 D CB -0.644 40.264 40.800 0.180 0.000 0.966 260 D HN 0.247 nan 8.370 nan 0.000 0.456 261 L N 0.694 121.965 121.223 0.079 0.000 2.046 261 L HA -0.114 4.221 4.340 -0.009 0.000 0.208 261 L C 2.131 179.031 176.870 0.049 0.000 1.077 261 L CA 1.608 56.478 54.840 0.051 0.000 0.747 261 L CB -0.538 41.534 42.059 0.022 0.000 0.896 261 L HN -0.145 nan 8.230 nan 0.000 0.432 262 S N -0.635 115.092 115.700 0.046 0.000 2.383 262 S HA -0.072 4.393 4.470 -0.009 0.000 0.227 262 S C 1.901 176.543 174.600 0.069 0.000 1.026 262 S CA 1.481 59.706 58.200 0.041 0.000 0.981 262 S CB -0.323 62.888 63.200 0.019 0.000 0.818 262 S HN 0.431 nan 8.310 nan 0.000 0.472 263 L N 0.884 122.172 121.223 0.108 0.000 2.095 263 L HA 0.014 4.349 4.340 -0.009 0.000 0.204 263 L C 2.342 179.266 176.870 0.091 0.000 1.080 263 L CA 0.954 55.862 54.840 0.113 0.000 0.759 263 L CB -0.360 41.797 42.059 0.163 0.000 0.914 263 L HN 0.189 nan 8.230 nan 0.000 0.439 264 K N -0.303 120.152 120.400 0.092 0.000 2.113 264 K HA -0.230 4.085 4.320 -0.009 0.000 0.208 264 K C 2.144 178.776 176.600 0.054 0.000 1.047 264 K CA 1.207 57.537 56.287 0.072 0.000 0.928 264 K CB -0.070 32.473 32.500 0.071 0.000 0.716 264 K HN 0.156 nan 8.250 nan 0.000 0.446 265 Q N -0.115 119.714 119.800 0.048 0.000 2.291 265 Q HA -0.087 4.248 4.340 -0.009 0.000 0.206 265 Q C 1.790 177.811 176.000 0.034 0.000 0.976 265 Q CA 1.106 56.930 55.803 0.036 0.000 0.875 265 Q CB 0.007 28.762 28.738 0.029 0.000 0.927 265 Q HN 0.382 nan 8.270 nan 0.000 0.450 266 V N -4.882 115.056 119.914 0.040 0.000 3.376 266 V HA 0.579 4.694 4.120 -0.009 0.000 0.313 266 V C 1.010 177.127 176.094 0.038 0.000 1.393 266 V CA 0.542 62.863 62.300 0.037 0.000 1.125 266 V CB 0.131 31.977 31.823 0.037 0.000 1.037 266 V HN 0.258 nan 8.190 nan 0.000 0.440 267 G N 0.988 109.813 108.800 0.041 0.000 2.157 267 G HA2 -0.227 3.727 3.960 -0.009 0.000 0.248 267 G HA3 -0.227 3.727 3.960 -0.009 0.000 0.248 267 G C -0.039 174.887 174.900 0.044 0.000 0.979 267 G CA 0.245 45.368 45.100 0.038 0.000 0.650 267 G HN 0.604 nan 8.290 nan 0.000 0.529 268 I N 1.811 122.414 120.570 0.056 0.000 2.441 268 I HA 0.463 4.628 4.170 -0.009 0.000 0.287 268 I C 1.428 177.589 176.117 0.073 0.000 1.049 268 I CA -0.004 61.334 61.300 0.063 0.000 1.381 268 I CB 1.174 39.218 38.000 0.073 0.000 1.409 268 I HN 0.142 nan 8.210 nan 0.000 0.523 269 G N 3.852 112.692 108.800 0.065 0.000 2.483 269 G HA2 0.436 4.390 3.960 -0.009 0.000 0.248 269 G HA3 0.436 4.390 3.960 -0.009 0.000 0.248 269 G C -0.070 174.881 174.900 0.084 0.000 1.248 269 G CA -0.255 44.887 45.100 0.071 0.000 0.838 269 G HN 0.648 nan 8.290 nan 0.000 0.566 270 T N -0.200 114.412 114.554 0.096 0.000 2.940 270 T HA 0.673 5.018 4.350 -0.009 0.000 0.288 270 T C -2.714 172.019 174.700 0.055 0.000 1.033 270 T CA -1.843 60.306 62.100 0.082 0.000 1.033 270 T CB 2.022 70.987 68.868 0.163 0.000 1.079 270 T HN 0.303 nan 8.240 nan 0.000 0.496 271 P HA 0.188 nan 4.420 nan 0.000 0.267 271 P C -0.950 176.438 177.300 0.147 0.000 1.209 271 P CA -0.355 62.767 63.100 0.036 0.000 0.763 271 P CB -0.123 31.500 31.700 -0.128 0.000 0.816 272 F N 5.146 125.124 119.950 0.047 0.000 2.445 272 F HA 0.296 4.817 4.527 -0.009 0.000 0.359 272 F C -0.267 175.552 175.800 0.032 0.000 1.101 272 F CA -0.559 57.459 58.000 0.030 0.000 1.177 272 F CB 0.349 39.343 39.000 -0.011 0.000 1.110 272 F HN 0.113 nan 8.300 nan 0.000 0.522 273 I N 5.410 125.566 120.570 -0.689 0.000 2.339 273 I HA 0.201 4.366 4.170 -0.009 0.000 0.290 273 I C 0.042 175.589 176.117 -0.950 0.000 0.994 273 I CA -0.774 60.162 61.300 -0.607 0.000 1.191 273 I CB 0.905 38.735 38.000 -0.283 0.000 1.343 273 I HN 0.573 nan 8.210 nan 0.000 0.458 274 E N 5.033 124.818 120.200 -0.692 0.000 2.404 274 E HA 0.135 4.480 4.350 -0.009 0.000 0.261 274 E C -0.499 175.967 176.600 -0.223 0.000 1.074 274 E CA -0.193 55.953 56.400 -0.424 0.000 0.917 274 E CB 0.862 30.535 29.700 -0.046 0.000 0.965 274 E HN 0.319 nan 8.360 nan 0.000 0.433 275 V N 5.303 125.156 119.914 -0.102 0.000 2.752 275 V HA -0.105 4.010 4.120 -0.009 0.000 0.306 275 V C 1.010 177.050 176.094 -0.090 0.000 1.099 275 V CA 1.333 63.593 62.300 -0.067 0.000 1.240 275 V CB -0.237 31.579 31.823 -0.011 0.000 0.887 275 V HN 0.958 nan 8.190 nan 0.000 0.499 276 N N 2.164 120.806 118.700 -0.097 0.000 2.850 276 N HA -0.166 4.568 4.740 -0.009 0.000 0.249 276 N C -0.232 175.191 175.510 -0.145 0.000 1.060 276 N CA 1.006 53.982 53.050 -0.125 0.000 0.825 276 N CB -1.013 37.382 38.487 -0.153 0.000 1.132 276 N HN 0.802 nan 8.380 nan 0.000 0.564 277 N N 0.309 118.946 118.700 -0.105 0.000 2.430 277 N HA 0.516 5.251 4.740 -0.009 0.000 0.298 277 N C -0.348 175.126 175.510 -0.060 0.000 1.130 277 N CA -0.231 52.784 53.050 -0.059 0.000 0.894 277 N CB 0.895 39.362 38.487 -0.033 0.000 1.209 277 N HN 0.075 nan 8.380 nan 0.000 0.503 278 I N 0.702 121.250 120.570 -0.038 0.000 2.447 278 I HA 0.200 4.365 4.170 -0.009 0.000 0.287 278 I C 0.213 176.303 176.117 -0.045 0.000 1.023 278 I CA -0.474 60.804 61.300 -0.036 0.000 1.083 278 I CB 1.337 39.319 38.000 -0.030 0.000 1.245 278 I HN 0.329 nan 8.210 nan 0.000 0.434 279 S N 4.398 120.032 115.700 -0.110 0.000 2.554 279 S HA 0.356 4.821 4.470 -0.009 0.000 0.278 279 S C 1.016 175.562 174.600 -0.090 0.000 1.242 279 S CA -0.628 57.447 58.200 -0.208 0.000 1.051 279 S CB 1.343 64.171 63.200 -0.621 0.000 0.986 279 S HN 0.454 nan 8.310 nan 0.000 0.502 280 V N 2.676 122.593 119.914 0.005 0.000 3.623 280 V HA 0.321 4.436 4.120 -0.009 0.000 0.271 280 V C -0.030 176.216 176.094 0.252 0.000 1.248 280 V CA -0.027 62.361 62.300 0.147 0.000 1.156 280 V CB -2.147 29.796 31.823 0.200 0.000 0.870 280 V HN 0.989 nan 8.190 nan 0.000 0.453 281 Y N 0.023 120.403 120.300 0.133 0.000 3.078 281 Y HA -0.304 4.241 4.550 -0.008 0.000 0.202 281 Y C 1.822 177.806 175.900 0.141 0.000 1.322 281 Y CA 0.270 58.451 58.100 0.136 0.000 1.118 281 Y CB -1.839 36.708 38.460 0.144 0.000 1.343 281 Y HN 0.413 nan 8.280 nan 0.000 0.499 282 A N -0.661 122.302 122.820 0.239 0.000 1.948 282 A HA -0.170 4.144 4.320 -0.009 0.000 0.220 282 A C 1.268 178.964 177.584 0.186 0.000 1.177 282 A CA 1.758 53.925 52.037 0.217 0.000 0.636 282 A CB -0.012 19.103 19.000 0.192 0.000 0.815 282 A HN 0.461 nan 8.150 nan 0.000 0.449 283 Q N -2.599 117.297 119.800 0.160 0.000 2.394 283 Q HA 0.420 4.755 4.340 -0.009 0.000 0.273 283 Q C -1.845 174.198 176.000 0.071 0.000 1.089 283 Q CA -0.571 55.267 55.803 0.058 0.000 0.812 283 Q CB 1.783 30.439 28.738 -0.138 0.000 1.353 283 Q HN 0.405 nan 8.270 nan 0.000 0.438 284 Y N 1.162 121.423 120.300 -0.064 0.000 2.504 284 Y HA 0.326 4.871 4.550 -0.009 0.000 0.339 284 Y C -0.799 174.977 175.900 -0.207 0.000 0.974 284 Y CA -0.007 58.039 58.100 -0.089 0.000 1.232 284 Y CB 0.903 39.212 38.460 -0.252 0.000 1.108 284 Y HN 0.343 nan 8.280 nan 0.000 0.509 285 T N 6.392 120.666 114.554 -0.467 0.000 2.807 285 T HA 0.562 4.906 4.350 -0.009 0.000 0.279 285 T C -0.510 174.036 174.700 -0.257 0.000 0.993 285 T CA -0.613 61.244 62.100 -0.406 0.000 0.970 285 T CB 0.919 69.300 68.868 -0.813 0.000 0.950 285 T HN 0.509 nan 8.240 nan 0.000 0.441 286 V N 1.617 121.464 119.914 -0.112 0.000 3.166 286 V HA 0.756 4.871 4.120 -0.009 0.000 0.317 286 V C -0.568 175.544 176.094 0.029 0.000 1.136 286 V CA -1.430 60.865 62.300 -0.009 0.000 1.035 286 V CB 1.695 33.538 31.823 0.033 0.000 1.110 286 V HN 0.755 nan 8.190 nan 0.000 0.450 287 R N 1.712 122.250 120.500 0.064 0.000 2.514 287 R HA 0.743 5.078 4.340 -0.009 0.000 0.301 287 R C -1.069 175.259 176.300 0.046 0.000 0.962 287 R CA -0.764 55.376 56.100 0.067 0.000 0.882 287 R CB 1.762 32.114 30.300 0.087 0.000 1.143 287 R HN 0.635 nan 8.270 nan 0.000 0.452 288 M N 2.053 121.675 119.600 0.038 0.000 2.327 288 M HA 0.281 4.755 4.480 -0.009 0.000 0.298 288 M C -1.016 175.300 176.300 0.026 0.000 1.065 288 M CA -0.950 54.368 55.300 0.031 0.000 0.916 288 M CB 2.087 34.703 32.600 0.026 0.000 1.630 288 M HN 0.481 nan 8.290 nan 0.000 0.442 289 D N 2.487 122.901 120.400 0.024 0.000 2.357 289 D HA 0.185 4.820 4.640 -0.009 0.000 0.242 289 D C 0.348 176.658 176.300 0.017 0.000 1.153 289 D CA 0.544 54.556 54.000 0.019 0.000 0.918 289 D CB 0.582 41.392 40.800 0.017 0.000 1.181 289 D HN 0.539 nan 8.370 nan 0.000 0.435 290 N N 0.714 119.423 118.700 0.015 0.000 2.727 290 N HA -0.250 4.485 4.740 -0.009 0.000 0.249 290 N C 1.033 176.551 175.510 0.012 0.000 1.048 290 N CA 0.449 53.507 53.050 0.013 0.000 0.714 290 N CB -0.825 37.669 38.487 0.013 0.000 0.959 290 N HN 0.526 nan 8.380 nan 0.000 0.544 291 R N 1.016 121.524 120.500 0.012 0.000 2.081 291 R HA -0.123 4.211 4.340 -0.009 0.000 0.235 291 R C 1.897 178.200 176.300 0.004 0.000 1.131 291 R CA 1.753 57.859 56.100 0.010 0.000 0.960 291 R CB -0.013 30.292 30.300 0.009 0.000 0.856 291 R HN 0.497 nan 8.270 nan 0.000 0.436 292 E N -0.279 119.922 120.200 0.003 0.000 2.085 292 E HA -0.209 4.136 4.350 -0.009 0.000 0.194 292 E C 1.801 178.401 176.600 0.001 0.000 0.994 292 E CA 1.586 57.985 56.400 -0.001 0.000 0.801 292 E CB -0.101 29.599 29.700 0.000 0.000 0.743 292 E HN 0.316 nan 8.360 nan 0.000 0.453 293 S N -0.546 115.157 115.700 0.005 0.000 2.368 293 S HA -0.104 4.361 4.470 -0.009 0.000 0.224 293 S C 2.061 176.667 174.600 0.010 0.000 1.029 293 S CA 1.181 59.385 58.200 0.007 0.000 0.988 293 S CB -0.203 63.002 63.200 0.008 0.000 0.838 293 S HN 0.212 nan 8.310 nan 0.000 0.462 294 V N 2.027 121.948 119.914 0.012 0.000 2.295 294 V HA -0.203 3.911 4.120 -0.009 0.000 0.246 294 V C 2.784 178.888 176.094 0.016 0.000 1.049 294 V CA 2.224 64.534 62.300 0.016 0.000 1.024 294 V CB -0.897 30.938 31.823 0.019 0.000 0.648 294 V HN 0.577 nan 8.190 nan 0.000 0.447 295 Q N -0.367 119.438 119.800 0.007 0.000 2.096 295 Q HA -0.201 4.133 4.340 -0.009 0.000 0.204 295 Q C 2.425 178.427 176.000 0.004 0.000 0.982 295 Q CA 1.828 57.632 55.803 0.001 0.000 0.850 295 Q CB -0.404 28.323 28.738 -0.018 0.000 0.901 295 Q HN 0.687 nan 8.270 nan 0.000 0.422 296 A N 0.473 123.294 122.820 0.003 0.000 1.898 296 A HA -0.193 4.122 4.320 -0.009 0.000 0.216 296 A C 2.186 179.776 177.584 0.010 0.000 1.181 296 A CA 1.709 53.749 52.037 0.004 0.000 0.620 296 A CB -0.709 18.292 19.000 0.003 0.000 0.819 296 A HN 0.336 nan 8.150 nan 0.000 0.442 297 S N -0.415 115.293 115.700 0.013 0.000 2.368 297 S HA -0.106 4.359 4.470 -0.009 0.000 0.225 297 S C 1.970 176.584 174.600 0.022 0.000 1.030 297 S CA 1.469 59.679 58.200 0.017 0.000 0.999 297 S CB -0.489 62.722 63.200 0.018 0.000 0.844 297 S HN 0.482 nan 8.310 nan 0.000 0.459 298 L N 1.075 122.314 121.223 0.027 0.000 2.046 298 L HA -0.075 4.260 4.340 -0.009 0.000 0.208 298 L C 2.768 179.661 176.870 0.037 0.000 1.077 298 L CA 1.711 56.574 54.840 0.038 0.000 0.747 298 L CB -0.484 41.604 42.059 0.048 0.000 0.896 298 L HN 0.381 nan 8.230 nan 0.000 0.432 299 K N 0.397 120.814 120.400 0.028 0.000 2.057 299 K HA -0.192 4.123 4.320 -0.009 0.000 0.207 299 K C 2.128 178.742 176.600 0.023 0.000 1.049 299 K CA 1.358 57.660 56.287 0.024 0.000 0.931 299 K CB -0.085 32.422 32.500 0.011 0.000 0.714 299 K HN 0.257 nan 8.250 nan 0.000 0.440 300 A N 0.992 123.823 122.820 0.019 0.000 1.933 300 A HA -0.091 4.224 4.320 -0.009 0.000 0.218 300 A C 2.261 179.858 177.584 0.020 0.000 1.175 300 A CA 1.823 53.870 52.037 0.017 0.000 0.628 300 A CB -0.732 18.276 19.000 0.014 0.000 0.814 300 A HN 0.483 nan 8.150 nan 0.000 0.444 301 A N -2.009 120.825 122.820 0.024 0.000 2.168 301 A HA 0.367 4.682 4.320 -0.009 0.000 0.215 301 A C 1.807 179.410 177.584 0.030 0.000 1.152 301 A CA 1.461 53.514 52.037 0.026 0.000 0.716 301 A CB -0.809 18.207 19.000 0.028 0.000 0.794 301 A HN 1.938 nan 8.150 nan 0.000 0.465 302 G N -2.364 106.457 108.800 0.035 0.000 2.138 302 G HA2 -0.104 3.851 3.960 -0.009 0.000 0.193 302 G HA3 -0.104 3.851 3.960 -0.009 0.000 0.193 302 G C -0.093 174.842 174.900 0.059 0.000 0.998 302 G CA -0.048 45.077 45.100 0.042 0.000 0.668 302 G HN 0.841 nan 8.290 nan 0.000 0.516 303 V N 2.532 122.486 119.914 0.067 0.000 2.409 303 V HA 0.590 4.704 4.120 -0.009 0.000 0.291 303 V C -1.754 174.408 176.094 0.114 0.000 1.020 303 V CA -1.625 60.734 62.300 0.098 0.000 0.848 303 V CB 2.039 33.918 31.823 0.094 0.000 0.990 303 V HN 0.209 nan 8.190 nan 0.000 0.430 304 P HA 0.462 nan 4.420 nan 0.000 0.282 304 P C -0.515 176.929 177.300 0.239 0.000 1.249 304 P CA -0.078 63.119 63.100 0.161 0.000 0.806 304 P CB 1.500 33.333 31.700 0.220 0.000 0.984 305 T N -1.452 113.120 114.554 0.031 0.000 2.865 305 T HA 0.855 5.200 4.350 -0.009 0.000 0.294 305 T C -0.947 173.513 174.700 -0.400 0.000 1.119 305 T CA -0.925 61.173 62.100 -0.002 0.000 1.007 305 T CB 1.676 70.564 68.868 0.033 0.000 1.225 305 T HN 0.536 nan 8.240 nan 0.000 0.515 306 A N 0.366 122.943 122.820 -0.406 0.000 2.556 306 A HA 0.782 5.097 4.320 -0.009 0.000 0.294 306 A C -1.287 176.049 177.584 -0.412 0.000 1.091 306 A CA -0.847 50.863 52.037 -0.545 0.000 0.704 306 A CB 1.901 20.434 19.000 -0.779 0.000 1.300 306 A HN 0.972 nan 8.150 nan 0.000 0.406 307 V N 3.202 122.809 119.914 -0.513 0.000 2.376 307 V HA 0.405 4.520 4.120 -0.009 0.000 0.287 307 V C -0.989 174.748 176.094 -0.595 0.000 1.015 307 V CA -0.459 61.612 62.300 -0.383 0.000 0.834 307 V CB 1.012 32.725 31.823 -0.183 0.000 1.001 307 V HN 0.834 nan 8.190 nan 0.000 0.428 308 H N 5.608 124.487 119.070 -0.320 0.000 2.645 308 H HA 0.509 5.059 4.556 -0.009 0.000 0.257 308 H C -1.436 173.329 175.328 -0.937 0.000 1.269 308 H CA -0.230 55.282 56.048 -0.893 0.000 1.409 308 H CB 0.677 29.938 29.762 -0.835 0.000 1.434 308 H HN 0.610 nan 8.280 nan 0.000 0.505 309 Y N 1.457 121.774 120.300 0.030 0.000 2.513 309 Y HA 0.194 4.742 4.550 -0.005 0.000 0.340 309 Y C -1.870 174.068 175.900 0.063 0.000 1.055 309 Y CA -2.052 56.032 58.100 -0.027 0.000 1.020 309 Y CB 2.329 40.668 38.460 -0.201 0.000 1.301 309 Y HN 0.221 nan 8.280 nan 0.000 0.453 310 P HA 0.064 nan 4.420 nan 0.000 0.231 310 P C -0.174 177.200 177.300 0.122 0.000 1.168 310 P CA 1.275 64.444 63.100 0.114 0.000 0.779 310 P CB 1.324 33.054 31.700 0.051 0.000 0.844 311 I N 1.767 122.409 120.570 0.121 0.000 2.512 311 I HA 0.319 4.484 4.170 -0.009 0.000 0.287 311 I C -2.520 173.624 176.117 0.044 0.000 1.069 311 I CA -2.779 58.562 61.300 0.070 0.000 1.056 311 I CB 2.983 40.996 38.000 0.022 0.000 1.229 311 I HN -0.236 nan 8.210 nan 0.000 0.429 312 P HA 0.260 nan 4.420 nan 0.000 0.276 312 P C 0.698 177.897 177.300 -0.167 0.000 1.261 312 P CA -0.484 62.606 63.100 -0.016 0.000 0.800 312 P CB 1.486 33.245 31.700 0.098 0.000 1.066 313 L N 0.429 121.470 121.223 -0.303 0.000 2.141 313 L HA -0.149 4.186 4.340 -0.009 0.000 0.209 313 L C 2.171 178.774 176.870 -0.445 0.000 1.094 313 L CA 1.468 56.089 54.840 -0.365 0.000 0.763 313 L CB -1.037 40.790 42.059 -0.386 0.000 0.908 313 L HN 0.511 nan 8.230 nan 0.000 0.437 314 N N 0.704 119.030 118.700 -0.625 0.000 2.520 314 N HA -0.194 4.541 4.740 -0.009 0.000 0.185 314 N C 1.181 176.610 175.510 -0.135 0.000 1.068 314 N CA 0.944 53.748 53.050 -0.409 0.000 0.911 314 N CB -0.103 38.175 38.487 -0.348 0.000 0.961 314 N HN 0.415 nan 8.380 nan 0.000 0.446 315 K N -0.411 119.919 120.400 -0.116 0.000 2.374 315 K HA 0.169 4.484 4.320 -0.009 0.000 0.202 315 K C -0.012 176.559 176.600 -0.048 0.000 1.040 315 K CA -0.262 55.993 56.287 -0.054 0.000 1.085 315 K CB 0.620 33.100 32.500 -0.032 0.000 0.873 315 K HN 0.093 nan 8.250 nan 0.000 0.539 316 Q N 1.045 120.802 119.800 -0.071 0.000 2.296 316 Q HA 0.086 4.421 4.340 -0.009 0.000 0.262 316 Q C -2.000 173.978 176.000 -0.035 0.000 0.981 316 Q CA -1.601 54.166 55.803 -0.060 0.000 0.905 316 Q CB 1.086 29.768 28.738 -0.093 0.000 1.186 316 Q HN -0.060 nan 8.270 nan 0.000 0.399 317 P HA -0.179 nan 4.420 nan 0.000 0.216 317 P C 0.875 178.167 177.300 -0.014 0.000 1.150 317 P CA 1.708 64.798 63.100 -0.016 0.000 0.837 317 P CB 0.241 31.932 31.700 -0.015 0.000 0.786 318 A N -0.545 122.261 122.820 -0.024 0.000 1.940 318 A HA -0.127 4.188 4.320 -0.009 0.000 0.219 318 A C 1.674 179.254 177.584 -0.006 0.000 1.176 318 A CA 2.376 54.399 52.037 -0.023 0.000 0.631 318 A CB -1.189 17.785 19.000 -0.042 0.000 0.814 318 A HN 0.241 nan 8.150 nan 0.000 0.446 319 V N -4.972 114.948 119.914 0.011 0.000 3.070 319 V HA 0.698 4.812 4.120 -0.009 0.000 0.355 319 V C 0.465 176.635 176.094 0.126 0.000 1.400 319 V CA -0.504 61.834 62.300 0.063 0.000 1.170 319 V CB -0.956 30.919 31.823 0.087 0.000 1.169 319 V HN 0.637 nan 8.190 nan 0.000 0.554 320 A N 0.740 123.601 122.820 0.069 0.000 2.483 320 A HA 0.534 4.849 4.320 -0.009 0.000 0.238 320 A C -0.066 177.593 177.584 0.126 0.000 1.070 320 A CA 0.651 52.731 52.037 0.071 0.000 0.770 320 A CB 0.391 19.406 19.000 0.025 0.000 1.008 320 A HN 0.594 nan 8.150 nan 0.000 0.497 321 D N 0.727 121.217 120.400 0.149 0.000 2.386 321 D HA 0.118 4.752 4.640 -0.009 0.000 0.247 321 D C 0.877 177.230 176.300 0.090 0.000 1.336 321 D CA -0.338 53.749 54.000 0.145 0.000 0.976 321 D CB 0.845 41.800 40.800 0.259 0.000 1.257 321 D HN 0.595 nan 8.370 nan 0.000 0.570 322 E N 3.086 123.317 120.200 0.052 0.000 2.409 322 E HA -0.141 4.204 4.350 -0.009 0.000 0.198 322 E C 0.288 176.907 176.600 0.032 0.000 1.024 322 E CA 0.717 57.136 56.400 0.032 0.000 0.861 322 E CB 0.098 29.810 29.700 0.021 0.000 0.788 322 E HN 0.447 nan 8.360 nan 0.000 0.521 323 K N 0.579 121.003 120.400 0.040 0.000 2.379 323 K HA 0.257 4.571 4.320 -0.009 0.000 0.194 323 K C 0.793 177.418 176.600 0.042 0.000 1.031 323 K CA 0.365 56.672 56.287 0.032 0.000 1.037 323 K CB 0.534 33.049 32.500 0.024 0.000 0.824 323 K HN 0.101 nan 8.250 nan 0.000 0.516 324 A N 2.168 125.030 122.820 0.069 0.000 2.425 324 A HA 0.119 4.433 4.320 -0.009 0.000 0.249 324 A C -0.411 177.201 177.584 0.047 0.000 1.084 324 A CA 0.070 52.155 52.037 0.081 0.000 0.781 324 A CB 0.196 19.289 19.000 0.155 0.000 1.019 324 A HN 0.108 nan 8.150 nan 0.000 0.490 325 K N 2.511 122.934 120.400 0.038 0.000 2.414 325 K HA 0.458 4.773 4.320 -0.009 0.000 0.251 325 K C -1.319 175.292 176.600 0.019 0.000 1.037 325 K CA 0.085 56.385 56.287 0.021 0.000 0.980 325 K CB 0.774 33.282 32.500 0.014 0.000 1.280 325 K HN 0.607 nan 8.250 nan 0.000 0.451 326 L N 4.670 125.901 121.223 0.014 0.000 2.594 326 L HA 0.241 4.575 4.340 -0.009 0.000 0.245 326 L C -1.743 175.126 176.870 -0.002 0.000 1.460 326 L CA -1.366 53.480 54.840 0.011 0.000 0.865 326 L CB 1.086 43.153 42.059 0.013 0.000 1.131 326 L HN 0.303 nan 8.230 nan 0.000 0.506 327 P HA -0.067 nan 4.420 nan 0.000 0.222 327 P C 1.563 178.844 177.300 -0.032 0.000 1.153 327 P CA 0.755 63.846 63.100 -0.016 0.000 0.798 327 P CB 0.677 32.367 31.700 -0.017 0.000 0.796 328 V N 0.858 120.745 119.914 -0.045 0.000 2.283 328 V HA -0.108 4.007 4.120 -0.009 0.000 0.243 328 V C 2.913 178.939 176.094 -0.115 0.000 1.039 328 V CA 2.490 64.742 62.300 -0.080 0.000 1.016 328 V CB -1.925 29.844 31.823 -0.090 0.000 0.650 328 V HN 0.139 nan 8.190 nan 0.000 0.449 329 G N -0.177 108.571 108.800 -0.087 0.000 2.418 329 G HA2 -0.256 3.698 3.960 -0.009 0.000 0.217 329 G HA3 -0.256 3.698 3.960 -0.009 0.000 0.217 329 G C 1.199 176.087 174.900 -0.020 0.000 1.158 329 G CA 1.091 46.131 45.100 -0.101 0.000 0.771 329 G HN 0.501 nan 8.290 nan 0.000 0.545 330 D N 0.210 120.617 120.400 0.012 0.000 2.123 330 D HA -0.099 4.536 4.640 -0.009 0.000 0.196 330 D C 2.211 178.523 176.300 0.020 0.000 0.992 330 D CA 1.130 55.150 54.000 0.032 0.000 0.833 330 D CB -0.170 40.639 40.800 0.015 0.000 0.954 330 D HN 0.412 nan 8.370 nan 0.000 0.455 331 K N 0.435 120.824 120.400 -0.017 0.000 2.062 331 K HA -0.019 4.296 4.320 -0.009 0.000 0.205 331 K C 2.031 178.619 176.600 -0.020 0.000 1.051 331 K CA 1.024 57.302 56.287 -0.015 0.000 0.941 331 K CB -0.025 32.459 32.500 -0.027 0.000 0.719 331 K HN 0.028 nan 8.250 nan 0.000 0.440 332 A N 1.345 124.106 122.820 -0.098 0.000 1.908 332 A HA -0.158 4.157 4.320 -0.009 0.000 0.218 332 A C 2.329 179.926 177.584 0.021 0.000 1.181 332 A CA 1.999 53.955 52.037 -0.136 0.000 0.627 332 A CB -0.881 17.780 19.000 -0.566 0.000 0.818 332 A HN 0.487 nan 8.150 nan 0.000 0.445 333 A N -0.478 122.433 122.820 0.153 0.000 2.076 333 A HA -0.081 4.233 4.320 -0.009 0.000 0.220 333 A C 2.286 179.974 177.584 0.172 0.000 1.160 333 A CA 2.324 54.572 52.037 0.351 0.000 0.653 333 A CB -1.165 18.041 19.000 0.344 0.000 0.801 333 A HN 0.850 nan 8.150 nan 0.000 0.455 334 T N -3.968 110.646 114.554 0.100 0.000 3.081 334 T HA 0.077 4.422 4.350 -0.009 0.000 0.255 334 T C 1.539 176.271 174.700 0.053 0.000 1.113 334 T CA 1.139 63.277 62.100 0.064 0.000 1.082 334 T CB 0.028 68.921 68.868 0.042 0.000 0.939 334 T HN 0.593 nan 8.240 nan 0.000 0.506 335 Q N 0.678 120.515 119.800 0.061 0.000 2.422 335 Q HA 0.291 4.626 4.340 -0.009 0.000 0.255 335 Q C 0.724 176.756 176.000 0.054 0.000 0.864 335 Q CA -0.036 55.797 55.803 0.052 0.000 0.968 335 Q CB 1.005 29.773 28.738 0.051 0.000 1.130 335 Q HN 0.599 nan 8.270 nan 0.000 0.556 336 V N -0.124 119.834 119.914 0.074 0.000 2.843 336 V HA 0.336 4.450 4.120 -0.009 0.000 0.305 336 V C -0.242 175.848 176.094 -0.007 0.000 1.065 336 V CA -0.173 62.150 62.300 0.038 0.000 1.116 336 V CB 0.803 32.665 31.823 0.066 0.000 0.968 336 V HN 0.224 nan 8.190 nan 0.000 0.487 337 M N 3.849 123.424 119.600 -0.041 0.000 2.322 337 M HA 0.526 5.001 4.480 -0.009 0.000 0.285 337 M C -1.040 175.235 176.300 -0.041 0.000 1.119 337 M CA -0.098 55.175 55.300 -0.045 0.000 0.953 337 M CB 2.272 34.866 32.600 -0.010 0.000 1.701 337 M HN 0.874 nan 8.290 nan 0.000 0.479 338 S N 4.451 120.149 115.700 -0.003 0.000 2.549 338 S HA 0.746 5.211 4.470 -0.009 0.000 0.297 338 S C -0.683 174.092 174.600 0.292 0.000 1.115 338 S CA -0.771 57.490 58.200 0.102 0.000 1.059 338 S CB 1.517 64.828 63.200 0.185 0.000 1.046 338 S HN 0.641 nan 8.310 nan 0.000 0.506 339 L N 2.234 123.568 121.223 0.185 0.000 2.332 339 L HA 0.513 4.847 4.340 -0.009 0.000 0.269 339 L C -2.435 174.357 176.870 -0.130 0.000 1.016 339 L CA -2.792 52.119 54.840 0.118 0.000 0.809 339 L CB 0.883 42.853 42.059 -0.149 0.000 1.280 339 L HN 0.317 nan 8.230 nan 0.000 0.447 340 P HA 0.060 nan 4.420 nan 0.000 0.264 340 P C -0.839 176.309 177.300 -0.253 0.000 1.183 340 P CA 0.228 63.067 63.100 -0.435 0.000 0.763 340 P CB 0.453 32.133 31.700 -0.033 0.000 0.807 341 M N 4.331 123.743 119.600 -0.313 0.000 2.265 341 M HA 0.382 4.857 4.480 -0.009 0.000 0.251 341 M C -1.685 174.610 176.300 -0.009 0.000 1.005 341 M CA -0.102 55.116 55.300 -0.137 0.000 0.998 341 M CB 0.703 33.270 32.600 -0.055 0.000 2.070 341 M HN 0.607 nan 8.290 nan 0.000 0.476 342 H N 2.540 121.591 119.070 -0.032 0.000 2.932 342 H HA 0.635 5.186 4.556 -0.009 0.000 0.307 342 H C -3.025 172.257 175.328 -0.075 0.000 1.391 342 H CA -1.448 54.600 56.048 -0.000 0.000 1.130 342 H CB 0.022 29.815 29.762 0.051 0.000 1.836 342 H HN 0.258 nan 8.280 nan 0.000 0.522 343 P HA -0.051 nan 4.420 nan 0.000 0.223 343 P C -0.050 176.941 177.300 -0.516 0.000 1.151 343 P CA 1.260 64.114 63.100 -0.411 0.000 0.787 343 P CB 0.042 31.321 31.700 -0.700 0.000 0.788 344 Y N -1.960 118.453 120.300 0.188 0.000 2.555 344 Y HA 0.262 4.807 4.550 -0.009 0.000 0.259 344 Y C 0.759 176.678 175.900 0.032 0.000 1.179 344 Y CA -1.033 57.153 58.100 0.144 0.000 1.230 344 Y CB -0.386 38.200 38.460 0.210 0.000 1.146 344 Y HN -0.149 nan 8.280 nan 0.000 0.526 345 L N 3.148 124.223 121.223 -0.247 0.000 2.477 345 L HA 0.129 4.463 4.340 -0.009 0.000 0.272 345 L C 0.056 176.815 176.870 -0.185 0.000 1.157 345 L CA -0.270 54.378 54.840 -0.318 0.000 0.889 345 L CB -0.311 41.397 42.059 -0.586 0.000 1.158 345 L HN 0.251 nan 8.230 nan 0.000 0.473 346 D N 1.522 121.857 120.400 -0.108 0.000 2.487 346 D HA 0.258 4.893 4.640 -0.009 0.000 0.262 346 D C 0.888 177.101 176.300 -0.145 0.000 1.130 346 D CA -0.433 53.507 54.000 -0.100 0.000 1.038 346 D CB 0.333 41.111 40.800 -0.036 0.000 1.142 346 D HN 0.458 nan 8.370 nan 0.000 0.575 347 T N -0.143 114.337 114.554 -0.124 0.000 2.665 347 T HA -0.160 4.185 4.350 -0.009 0.000 0.268 347 T C 1.883 176.502 174.700 -0.134 0.000 1.035 347 T CA 2.409 64.425 62.100 -0.140 0.000 1.151 347 T CB -0.639 68.171 68.868 -0.097 0.000 0.862 347 T HN 0.612 nan 8.240 nan 0.000 0.438 348 A N 1.617 124.381 122.820 -0.093 0.000 1.892 348 A HA -0.167 4.148 4.320 -0.009 0.000 0.218 348 A C 2.606 180.137 177.584 -0.088 0.000 1.188 348 A CA 2.277 54.269 52.037 -0.075 0.000 0.631 348 A CB -0.986 17.985 19.000 -0.047 0.000 0.822 348 A HN 0.503 nan 8.150 nan 0.000 0.447 349 S N -0.022 115.617 115.700 -0.101 0.000 2.368 349 S HA -0.135 4.330 4.470 -0.009 0.000 0.225 349 S C 1.785 176.278 174.600 -0.178 0.000 1.030 349 S CA 1.553 59.688 58.200 -0.109 0.000 0.999 349 S CB -0.559 62.586 63.200 -0.093 0.000 0.844 349 S HN 0.547 nan 8.310 nan 0.000 0.459 350 I N 1.458 121.849 120.570 -0.298 0.000 2.226 350 I HA -0.202 3.962 4.170 -0.009 0.000 0.245 350 I C 2.536 178.499 176.117 -0.256 0.000 1.100 350 I CA 1.207 62.227 61.300 -0.467 0.000 1.374 350 I CB -0.250 37.340 38.000 -0.684 0.000 1.057 350 I HN 0.211 nan 8.210 nan 0.000 0.413 351 K N 1.334 121.630 120.400 -0.173 0.000 2.063 351 K HA -0.171 4.144 4.320 -0.009 0.000 0.208 351 K C 2.103 178.668 176.600 -0.058 0.000 1.048 351 K CA 1.490 57.719 56.287 -0.096 0.000 0.928 351 K CB -0.088 32.365 32.500 -0.077 0.000 0.713 351 K HN 0.211 nan 8.250 nan 0.000 0.442 352 I N 0.646 121.182 120.570 -0.056 0.000 2.179 352 I HA -0.298 3.867 4.170 -0.009 0.000 0.242 352 I C 2.063 178.176 176.117 -0.006 0.000 1.088 352 I CA 1.258 62.544 61.300 -0.024 0.000 1.357 352 I CB -0.131 37.857 38.000 -0.020 0.000 1.051 352 I HN 0.185 nan 8.210 nan 0.000 0.409 353 I N -0.252 120.310 120.570 -0.013 0.000 2.179 353 I HA -0.331 3.834 4.170 -0.009 0.000 0.242 353 I C 2.531 178.687 176.117 0.064 0.000 1.088 353 I CA 1.165 62.490 61.300 0.042 0.000 1.357 353 I CB -0.448 37.600 38.000 0.079 0.000 1.051 353 I HN 0.340 nan 8.210 nan 0.000 0.409 354 C N 0.686 120.012 119.300 0.044 0.000 2.450 354 C HA -0.009 4.446 4.460 -0.009 0.000 0.279 354 C C 3.166 178.179 174.990 0.039 0.000 1.335 354 C CA 0.612 59.668 59.018 0.063 0.000 1.749 354 C CB -1.231 26.540 27.740 0.051 0.000 1.963 354 C HN 0.579 nan 8.230 nan 0.000 0.501 355 A N 0.798 123.630 122.820 0.019 0.000 1.933 355 A HA 0.058 4.372 4.320 -0.009 0.000 0.218 355 A C 2.367 179.966 177.584 0.025 0.000 1.175 355 A CA 2.006 54.054 52.037 0.017 0.000 0.628 355 A CB -0.796 18.208 19.000 0.007 0.000 0.814 355 A HN 0.552 nan 8.150 nan 0.000 0.444 356 A N -0.450 122.389 122.820 0.031 0.000 1.898 356 A HA -0.029 4.286 4.320 -0.009 0.000 0.216 356 A C 2.166 179.774 177.584 0.039 0.000 1.181 356 A CA 1.390 53.447 52.037 0.034 0.000 0.620 356 A CB -0.592 18.433 19.000 0.041 0.000 0.819 356 A HN 0.475 nan 8.150 nan 0.000 0.442 357 L N -0.542 120.711 121.223 0.050 0.000 2.127 357 L HA -0.161 4.174 4.340 -0.009 0.000 0.211 357 L C 2.470 179.366 176.870 0.042 0.000 1.089 357 L CA 1.883 56.755 54.840 0.052 0.000 0.757 357 L CB -0.358 41.742 42.059 0.068 0.000 0.899 357 L HN 0.393 nan 8.230 nan 0.000 0.434 358 T N -0.409 114.168 114.554 0.038 0.000 3.014 358 T HA -0.017 4.328 4.350 -0.009 0.000 0.263 358 T C 1.044 175.759 174.700 0.025 0.000 1.078 358 T CA 0.726 62.844 62.100 0.031 0.000 1.135 358 T CB -0.611 68.274 68.868 0.028 0.000 0.895 358 T HN 0.597 nan 8.240 nan 0.000 0.480 359 N N 0.000 118.714 118.700 0.023 0.000 1.763 359 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 359 N CA 0.000 53.062 53.050 0.020 0.000 0.885 359 N CB 0.000 38.498 38.487 0.018 0.000 1.341 359 N HN 0.000 nan 8.380 nan 0.000 0.667