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 4fbp_1_D DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.532 175.510 0.036 0.000 1.280 9 N CA 0.000 53.067 53.050 0.029 0.000 0.885 9 N CB 0.000 38.503 38.487 0.027 0.000 1.341 10 I N 3.490 124.088 120.570 0.046 0.000 2.802 10 I HA 0.228 nan 4.170 nan 0.000 0.298 10 I C -2.359 173.807 176.117 0.081 0.000 1.176 10 I CA -0.043 61.291 61.300 0.056 0.000 1.025 10 I CB 1.986 40.015 38.000 0.049 0.000 1.243 10 I HN -0.101 8.137 8.210 0.046 0.000 0.424 11 V N 5.668 125.645 119.914 0.106 0.000 2.495 11 V HA 0.431 nan 4.120 nan 0.000 0.298 11 V C -0.761 175.444 176.094 0.185 0.000 1.031 11 V CA -0.754 61.640 62.300 0.157 0.000 0.871 11 V CB 1.355 33.301 31.823 0.205 0.000 0.988 11 V HN 0.496 8.743 8.190 0.095 0.000 0.432 12 T N 2.576 117.236 114.554 0.178 0.000 2.912 12 T HA 0.611 nan 4.350 nan 0.000 0.280 12 T C 0.372 175.172 174.700 0.166 0.000 0.989 12 T CA -1.160 61.041 62.100 0.168 0.000 0.995 12 T CB 2.456 71.386 68.868 0.104 0.000 1.077 12 T HN 0.009 8.345 8.240 0.160 0.000 0.531 13 L N 1.053 122.278 121.223 0.004 0.000 2.046 13 L HA -0.235 nan 4.340 nan 0.000 0.208 13 L C 1.122 177.949 176.870 -0.071 0.000 1.077 13 L CA 3.827 58.467 54.840 -0.333 0.000 0.747 13 L CB -0.147 41.514 42.059 -0.664 0.000 0.896 13 L HN 0.526 8.791 8.230 0.059 0.000 0.432 14 T N 0.593 115.138 114.554 -0.016 0.000 2.720 14 T HA -0.431 nan 4.350 nan 0.000 0.268 14 T C 2.341 177.068 174.700 0.044 0.000 1.037 14 T CA 4.622 66.726 62.100 0.007 0.000 1.144 14 T CB -0.785 68.089 68.868 0.011 0.000 0.864 14 T HN 0.069 8.303 8.240 -0.010 0.000 0.444 15 R N 1.966 122.514 120.500 0.081 0.000 2.064 15 R HA -0.305 nan 4.340 nan 0.000 0.228 15 R C 1.574 177.951 176.300 0.128 0.000 1.144 15 R CA 3.248 59.403 56.100 0.091 0.000 0.932 15 R CB -0.069 30.296 30.300 0.108 0.000 0.833 15 R HN -0.327 7.997 8.270 0.090 0.000 0.429 16 F N 0.096 120.074 119.950 0.046 0.000 2.115 16 F HA -0.465 nan 4.527 nan 0.000 0.300 16 F C 1.941 177.759 175.800 0.029 0.000 1.092 16 F CA 3.799 61.842 58.000 0.072 0.000 1.245 16 F CB -0.007 39.102 39.000 0.181 0.000 0.995 16 F HN -0.322 8.185 8.300 0.345 0.000 0.481 17 V N -1.032 118.990 119.914 0.180 0.000 2.343 17 V HA -0.511 nan 4.120 nan 0.000 0.247 17 V C 1.707 177.781 176.094 -0.033 0.000 1.051 17 V CA 4.788 67.125 62.300 0.061 0.000 1.036 17 V CB -0.680 31.159 31.823 0.026 0.000 0.654 17 V HN 0.493 8.792 8.190 0.209 0.017 0.451 18 M N -0.068 119.520 119.600 -0.021 0.000 2.077 18 M HA -0.388 nan 4.480 nan 0.000 0.261 18 M C 1.532 177.795 176.300 -0.061 0.000 1.070 18 M CA 3.033 58.314 55.300 -0.032 0.000 1.125 18 M CB -0.483 32.109 32.600 -0.012 0.000 1.339 18 M HN -0.372 7.924 8.290 0.009 0.000 0.409 19 E N -1.155 118.996 120.200 -0.082 0.000 2.114 19 E HA -0.526 nan 4.350 nan 0.000 0.199 19 E C 2.438 178.937 176.600 -0.169 0.000 1.008 19 E CA 3.259 59.588 56.400 -0.118 0.000 0.810 19 E CB -0.399 29.215 29.700 -0.144 0.000 0.739 19 E HN -0.068 8.259 8.360 -0.055 0.000 0.456 20 Q N -0.889 118.758 119.800 -0.254 0.000 2.123 20 Q HA -0.180 nan 4.340 nan 0.000 0.199 20 Q C 2.809 178.744 176.000 -0.109 0.000 0.966 20 Q CA 2.723 58.391 55.803 -0.226 0.000 0.845 20 Q CB -0.247 28.297 28.738 -0.323 0.000 0.907 20 Q HN 0.088 8.173 8.270 -0.308 0.000 0.439 21 G N -0.989 107.764 108.800 -0.078 0.000 2.422 21 G HA2 -0.313 nan 3.960 nan 0.000 0.218 21 G HA3 -0.313 nan 3.960 nan 0.000 0.218 21 G C 1.112 175.994 174.900 -0.031 0.000 1.140 21 G CA 1.725 46.801 45.100 -0.040 0.000 0.775 21 G HN 0.227 8.393 8.290 -0.087 0.071 0.545 22 R N 1.321 121.797 120.500 -0.041 0.000 2.055 22 R HA -0.199 nan 4.340 nan 0.000 0.226 22 R C 3.023 179.304 176.300 -0.032 0.000 1.135 22 R CA 3.433 59.514 56.100 -0.031 0.000 0.959 22 R CB -0.001 30.279 30.300 -0.032 0.000 0.854 22 R HN -0.017 8.205 8.270 -0.054 0.016 0.431 23 K N -0.582 119.789 120.400 -0.048 0.000 2.160 23 K HA -0.312 nan 4.320 nan 0.000 0.206 23 K C 1.047 177.632 176.600 -0.026 0.000 1.047 23 K CA 2.663 58.925 56.287 -0.041 0.000 0.930 23 K CB -0.170 32.295 32.500 -0.059 0.000 0.720 23 K HN -0.117 8.093 8.250 -0.067 0.000 0.450 24 A N -4.459 118.348 122.820 -0.023 0.000 2.275 24 A HA 0.089 nan 4.320 nan 0.000 0.212 24 A C -0.214 177.373 177.584 0.005 0.000 1.201 24 A CA -0.393 51.641 52.037 -0.004 0.000 0.843 24 A CB 0.161 19.162 19.000 0.002 0.000 0.873 24 A HN -0.566 7.548 8.150 -0.033 0.016 0.492 25 R N -2.246 118.254 120.500 0.001 0.000 3.416 25 R HA -0.398 nan 4.340 nan 0.000 0.263 25 R C 0.226 176.534 176.300 0.015 0.000 1.053 25 R CA 0.495 56.598 56.100 0.006 0.000 0.705 25 R CB -2.776 27.528 30.300 0.007 0.000 1.124 25 R HN -0.384 7.700 8.270 -0.007 0.181 0.444 26 G N -2.600 106.210 108.800 0.016 0.000 2.507 26 G HA2 0.067 nan 3.960 nan 0.000 0.271 26 G HA3 0.067 nan 3.960 nan 0.000 0.271 26 G C 0.839 175.757 174.900 0.031 0.000 1.189 26 G CA -0.073 45.047 45.100 0.033 0.000 0.859 26 G HN -0.329 7.965 8.290 0.007 0.000 0.542 27 T N -2.979 111.601 114.554 0.044 0.000 3.163 27 T HA -0.012 nan 4.350 nan 0.000 0.260 27 T C 1.328 176.049 174.700 0.035 0.000 1.156 27 T CA 0.056 62.177 62.100 0.035 0.000 1.072 27 T CB -0.386 68.505 68.868 0.040 0.000 0.937 27 T HN 0.464 8.737 8.240 0.055 0.000 0.528 28 G N 1.565 110.388 108.800 0.038 0.000 2.199 28 G HA2 -0.379 nan 3.960 nan 0.000 0.254 28 G HA3 -0.379 nan 3.960 nan 0.000 0.254 28 G C 0.561 175.487 174.900 0.044 0.000 0.982 28 G CA 0.106 45.223 45.100 0.027 0.000 0.632 28 G HN -0.153 8.074 8.290 0.041 0.088 0.529 29 E N 0.984 121.236 120.200 0.087 0.000 2.077 29 E HA -0.344 nan 4.350 nan 0.000 0.193 29 E C 0.929 177.600 176.600 0.117 0.000 0.989 29 E CA 2.723 59.205 56.400 0.137 0.000 0.800 29 E CB -0.090 29.736 29.700 0.210 0.000 0.746 29 E HN -0.451 7.882 8.360 0.090 0.082 0.452 30 M N -1.620 118.025 119.600 0.074 0.000 2.200 30 M HA -0.209 nan 4.480 nan 0.000 0.265 30 M C 0.989 177.218 176.300 -0.117 0.000 1.066 30 M CA 3.806 59.005 55.300 -0.168 0.000 1.127 30 M CB -0.485 31.968 32.600 -0.245 0.000 1.379 30 M HN 0.233 8.600 8.290 0.128 0.000 0.420 31 T N 1.168 115.692 114.554 -0.050 0.000 2.788 31 T HA -0.358 nan 4.350 nan 0.000 0.268 31 T C 2.402 177.074 174.700 -0.047 0.000 1.044 31 T CA 4.462 66.533 62.100 -0.048 0.000 1.139 31 T CB -1.084 67.769 68.868 -0.026 0.000 0.867 31 T HN -0.013 8.215 8.240 -0.019 0.000 0.454 32 Q N 1.075 120.862 119.800 -0.021 0.000 2.124 32 Q HA -0.269 nan 4.340 nan 0.000 0.202 32 Q C 2.294 178.271 176.000 -0.038 0.000 0.977 32 Q CA 2.962 58.759 55.803 -0.011 0.000 0.850 32 Q CB -0.597 28.160 28.738 0.032 0.000 0.901 32 Q HN -0.386 7.882 8.270 -0.003 0.000 0.429 33 L N 0.803 121.990 121.223 -0.060 0.000 2.042 33 L HA -0.292 nan 4.340 nan 0.000 0.210 33 L C 1.823 178.599 176.870 -0.157 0.000 1.076 33 L CA 3.229 58.004 54.840 -0.108 0.000 0.749 33 L CB -0.268 41.689 42.059 -0.170 0.000 0.893 33 L HN -0.274 7.853 8.230 -0.048 0.074 0.432 34 L N -2.973 118.154 121.223 -0.159 0.000 2.156 34 L HA -0.468 nan 4.340 nan 0.000 0.208 34 L C 2.096 178.862 176.870 -0.172 0.000 1.095 34 L CA 3.168 57.898 54.840 -0.182 0.000 0.770 34 L CB -0.823 41.152 42.059 -0.141 0.000 0.914 34 L HN 0.203 8.348 8.230 -0.142 0.000 0.439 35 N N 0.318 118.947 118.700 -0.119 0.000 2.142 35 N HA -0.331 nan 4.740 nan 0.000 0.186 35 N C 2.396 177.846 175.510 -0.099 0.000 1.023 35 N CA 3.587 56.580 53.050 -0.094 0.000 0.852 35 N CB -0.048 38.406 38.487 -0.055 0.000 0.998 35 N HN 0.168 8.392 8.380 -0.100 0.097 0.424 36 S N 1.520 117.158 115.700 -0.104 0.000 2.399 36 S HA -0.305 nan 4.470 nan 0.000 0.231 36 S C 1.690 176.194 174.600 -0.160 0.000 1.022 36 S CA 3.709 61.844 58.200 -0.109 0.000 0.983 36 S CB 0.049 63.189 63.200 -0.100 0.000 0.803 36 S HN -0.031 8.223 8.310 -0.094 0.000 0.480 37 L N 1.162 122.247 121.223 -0.230 0.000 2.156 37 L HA -0.170 nan 4.340 nan 0.000 0.208 37 L C 1.378 178.084 176.870 -0.273 0.000 1.095 37 L CA 2.463 57.103 54.840 -0.333 0.000 0.770 37 L CB -0.622 41.132 42.059 -0.508 0.000 0.914 37 L HN -0.437 7.556 8.230 -0.225 0.103 0.439 38 C N -0.289 118.882 119.300 -0.216 0.000 2.442 38 C HA -0.443 nan 4.460 nan 0.000 0.279 38 C C 1.587 176.584 174.990 0.012 0.000 1.237 38 C CA 4.403 63.351 59.018 -0.117 0.000 1.722 38 C CB -1.880 25.797 27.740 -0.107 0.000 2.056 38 C HN -0.014 8.084 8.230 -0.221 0.000 0.469 39 T N 1.874 116.415 114.554 -0.022 0.000 2.699 39 T HA -0.464 nan 4.350 nan 0.000 0.268 39 T C 1.868 176.557 174.700 -0.018 0.000 1.036 39 T CA 5.381 67.475 62.100 -0.010 0.000 1.147 39 T CB -0.516 68.333 68.868 -0.032 0.000 0.862 39 T HN -0.236 7.973 8.240 -0.051 0.000 0.446 40 A N 0.294 123.080 122.820 -0.057 0.000 1.929 40 A HA -0.106 nan 4.320 nan 0.000 0.216 40 A C 1.719 179.297 177.584 -0.010 0.000 1.176 40 A CA 3.159 55.158 52.037 -0.063 0.000 0.628 40 A CB -0.690 18.233 19.000 -0.128 0.000 0.816 40 A HN -0.176 7.910 8.150 -0.092 0.009 0.444 41 V N -0.301 119.633 119.914 0.034 0.000 2.407 41 V HA -0.513 nan 4.120 nan 0.000 0.248 41 V C 2.135 178.357 176.094 0.213 0.000 1.055 41 V CA 4.614 67.023 62.300 0.182 0.000 1.049 41 V CB -1.052 30.874 31.823 0.171 0.000 0.662 41 V HN -0.069 8.108 8.190 -0.021 0.000 0.455 42 K N -0.922 119.576 120.400 0.163 0.000 2.062 42 K HA -0.325 nan 4.320 nan 0.000 0.205 42 K C 1.998 178.591 176.600 -0.013 0.000 1.051 42 K CA 3.693 60.018 56.287 0.064 0.000 0.941 42 K CB -0.276 32.239 32.500 0.024 0.000 0.719 42 K HN -0.097 8.252 8.250 0.165 0.000 0.440 43 A N -0.096 122.712 122.820 -0.021 0.000 1.933 43 A HA -0.221 nan 4.320 nan 0.000 0.218 43 A C 2.245 179.778 177.584 -0.086 0.000 1.175 43 A CA 3.031 55.039 52.037 -0.050 0.000 0.628 43 A CB -0.810 18.163 19.000 -0.044 0.000 0.814 43 A HN -0.228 7.920 8.150 -0.005 0.000 0.444 44 I N -1.936 118.573 120.570 -0.103 0.000 2.202 44 I HA -0.584 nan 4.170 nan 0.000 0.242 44 I C 1.821 177.686 176.117 -0.419 0.000 1.091 44 I CA 4.081 65.255 61.300 -0.210 0.000 1.368 44 I CB -0.275 37.633 38.000 -0.153 0.000 1.058 44 I HN 0.191 8.370 8.210 -0.051 0.000 0.410 45 S N -0.112 115.326 115.700 -0.436 0.000 2.365 45 S HA -0.456 nan 4.470 nan 0.000 0.225 45 S C 2.243 176.708 174.600 -0.224 0.000 1.039 45 S CA 4.440 62.389 58.200 -0.418 0.000 1.033 45 S CB -0.052 63.098 63.200 -0.083 0.000 0.887 45 S HN 0.138 8.307 8.310 -0.236 0.000 0.447 46 T N 3.055 117.525 114.554 -0.141 0.000 2.684 46 T HA -0.334 nan 4.350 nan 0.000 0.267 46 T C 1.554 176.199 174.700 -0.092 0.000 1.036 46 T CA 4.741 66.785 62.100 -0.094 0.000 1.148 46 T CB -0.480 68.346 68.868 -0.070 0.000 0.863 46 T HN -0.308 7.859 8.240 -0.121 0.000 0.436 47 A N 0.134 122.889 122.820 -0.109 0.000 1.969 47 A HA -0.112 nan 4.320 nan 0.000 0.218 47 A C 2.581 180.109 177.584 -0.093 0.000 1.169 47 A CA 2.890 54.876 52.037 -0.085 0.000 0.635 47 A CB -0.788 18.163 19.000 -0.082 0.000 0.810 47 A HN -0.404 7.669 8.150 -0.129 0.000 0.445 48 V N -0.599 119.219 119.914 -0.160 0.000 2.358 48 V HA -0.306 nan 4.120 nan 0.000 0.246 48 V C 2.114 178.165 176.094 -0.072 0.000 1.047 48 V CA 3.199 65.418 62.300 -0.135 0.000 1.035 48 V CB -0.309 31.358 31.823 -0.259 0.000 0.658 48 V HN 0.131 8.094 8.190 -0.236 0.085 0.452 49 R N -3.351 117.106 120.500 -0.072 0.000 2.339 49 R HA -0.034 nan 4.340 nan 0.000 0.199 49 R C -0.493 175.791 176.300 -0.026 0.000 1.018 49 R CA -0.944 55.134 56.100 -0.036 0.000 1.036 49 R CB -0.547 29.732 30.300 -0.034 0.000 0.899 49 R HN -0.214 7.994 8.270 -0.104 0.000 0.473 50 K N -4.229 116.156 120.400 -0.025 0.000 3.192 50 K HA -0.335 nan 4.320 nan 0.000 0.278 50 K C -0.999 175.602 176.600 0.001 0.000 1.164 50 K CA 0.149 56.432 56.287 -0.006 0.000 0.816 50 K CB -2.548 29.950 32.500 -0.004 0.000 1.256 50 K HN -0.595 7.423 8.250 -0.038 0.210 0.497 51 A N -1.660 121.156 122.820 -0.007 0.000 2.484 51 A HA 0.082 nan 4.320 nan 0.000 0.268 51 A C 0.640 178.241 177.584 0.028 0.000 1.114 51 A CA 1.728 53.766 52.037 0.003 0.000 0.780 51 A CB -0.751 18.244 19.000 -0.009 0.000 1.061 51 A HN -0.495 7.642 8.150 -0.020 0.000 0.505 52 G N 3.154 111.988 108.800 0.057 0.000 2.201 52 G HA2 -0.358 nan 3.960 nan 0.000 0.212 52 G HA3 -0.358 nan 3.960 nan 0.000 0.212 52 G C 1.013 175.998 174.900 0.141 0.000 0.994 52 G CA -0.196 44.973 45.100 0.116 0.000 0.644 52 G HN 0.251 8.567 8.290 0.043 0.000 0.508 53 I N -0.472 120.162 120.570 0.108 0.000 2.423 53 I HA -0.474 nan 4.170 nan 0.000 0.254 53 I C 0.731 176.990 176.117 0.236 0.000 1.151 53 I CA 2.979 64.386 61.300 0.177 0.000 1.421 53 I CB -1.064 37.004 38.000 0.112 0.000 1.079 53 I HN -0.428 7.823 8.210 0.067 0.000 0.431 54 A N 0.303 123.182 122.820 0.097 0.000 1.917 54 A HA -0.431 nan 4.320 nan 0.000 0.219 54 A C 2.024 179.616 177.584 0.013 0.000 1.182 54 A CA 3.027 55.079 52.037 0.026 0.000 0.633 54 A CB -1.092 17.847 19.000 -0.102 0.000 0.819 54 A HN 0.184 8.344 8.150 0.054 0.022 0.448 55 H N -2.141 116.982 119.070 0.087 0.000 2.423 55 H HA -0.202 nan 4.556 nan 0.000 0.297 55 H C 2.727 178.076 175.328 0.036 0.000 1.075 55 H CA 3.645 59.724 56.048 0.052 0.000 1.342 55 H CB 0.008 29.786 29.762 0.027 0.000 1.395 55 H HN -0.428 7.814 8.280 0.147 0.126 0.530 56 L N -1.558 119.753 121.223 0.147 0.000 2.217 56 L HA -0.245 nan 4.340 nan 0.000 0.211 56 L C 0.745 177.475 176.870 -0.234 0.000 1.107 56 L CA 2.271 57.080 54.840 -0.051 0.000 0.783 56 L CB -0.110 41.855 42.059 -0.156 0.000 0.919 56 L HN -0.272 7.972 8.230 0.219 0.117 0.442 57 Y N -2.047 118.256 120.300 0.006 0.000 2.596 57 Y HA 0.053 nan 4.550 nan 0.000 0.316 57 Y C 0.389 176.279 175.900 -0.017 0.000 1.156 57 Y CA -0.690 57.406 58.100 -0.008 0.000 1.300 57 Y CB -1.108 37.342 38.460 -0.016 0.000 1.130 57 Y HN -0.651 7.669 8.280 0.292 0.135 0.518 58 G N -0.286 108.530 108.800 0.027 0.000 2.246 58 G HA2 -0.466 nan 3.960 nan 0.000 0.273 58 G HA3 -0.466 nan 3.960 nan 0.000 0.273 58 G C 0.874 175.776 174.900 0.004 0.000 1.055 58 G CA 0.323 45.433 45.100 0.016 0.000 0.851 58 G HN -0.354 7.831 8.290 0.005 0.108 0.500 59 I N -1.081 119.466 120.570 -0.039 0.000 2.454 59 I HA -0.262 nan 4.170 nan 0.000 0.254 59 I C -0.401 175.678 176.117 -0.064 0.000 1.156 59 I CA 2.318 63.565 61.300 -0.089 0.000 1.433 59 I CB 0.045 37.915 38.000 -0.218 0.000 1.082 59 I HN -0.504 7.681 8.210 -0.042 0.000 0.432 60 A N -3.139 119.670 122.820 -0.019 0.000 2.605 60 A HA 0.178 nan 4.320 nan 0.000 0.292 60 A C -0.444 177.172 177.584 0.055 0.000 1.055 60 A CA -0.615 51.447 52.037 0.042 0.000 0.969 60 A CB 0.367 19.441 19.000 0.123 0.000 1.236 60 A HN -0.010 8.110 8.150 -0.004 0.028 0.534 61 G N -0.067 108.755 108.800 0.037 0.000 2.496 61 G HA2 -0.354 nan 3.960 nan 0.000 0.243 61 G HA3 -0.354 nan 3.960 nan 0.000 0.243 61 G C -0.798 174.122 174.900 0.035 0.000 1.176 61 G CA -0.451 44.666 45.100 0.028 0.000 0.940 61 G HN -0.346 7.832 8.290 0.024 0.127 0.573 73 L N 3.874 125.104 121.223 0.012 0.000 2.017 73 L HA -0.221 nan 4.340 nan 0.000 0.208 73 L C 0.363 177.242 176.870 0.015 0.000 1.073 73 L CA 2.304 57.149 54.840 0.009 0.000 0.745 73 L CB -0.669 41.395 42.059 0.010 0.000 0.894 73 L HN 0.336 8.576 8.230 0.016 0.000 0.432 74 D N -1.786 118.629 120.400 0.025 0.000 2.117 74 D HA -0.254 nan 4.640 nan 0.000 0.197 74 D C 2.345 178.664 176.300 0.032 0.000 0.987 74 D CA 3.132 57.153 54.000 0.035 0.000 0.829 74 D CB -1.746 39.075 40.800 0.035 0.000 0.961 74 D HN 0.158 8.543 8.370 0.025 0.000 0.460 75 V N 1.318 121.246 119.914 0.022 0.000 2.220 75 V HA -0.316 nan 4.120 nan 0.000 0.246 75 V C 2.253 178.357 176.094 0.017 0.000 1.049 75 V CA 3.099 65.410 62.300 0.019 0.000 1.003 75 V CB -0.622 31.208 31.823 0.011 0.000 0.634 75 V HN -0.512 7.690 8.190 0.019 0.000 0.444 76 L N -1.857 119.371 121.223 0.008 0.000 2.051 76 L HA -0.508 nan 4.340 nan 0.000 0.214 76 L C 1.841 178.711 176.870 -0.001 0.000 1.076 76 L CA 3.733 58.572 54.840 -0.001 0.000 0.758 76 L CB -0.445 41.609 42.059 -0.008 0.000 0.890 76 L HN 0.130 8.364 8.230 0.007 0.000 0.433 77 S N -1.551 114.155 115.700 0.009 0.000 2.399 77 S HA -0.403 nan 4.470 nan 0.000 0.231 77 S C 2.351 176.973 174.600 0.037 0.000 1.022 77 S CA 3.956 62.166 58.200 0.017 0.000 0.983 77 S CB -0.961 62.263 63.200 0.039 0.000 0.803 77 S HN 0.489 8.700 8.310 0.012 0.106 0.480 78 N N 2.073 120.810 118.700 0.061 0.000 2.080 78 N HA -0.231 nan 4.740 nan 0.000 0.189 78 N C 1.738 177.288 175.510 0.066 0.000 1.036 78 N CA 3.113 56.229 53.050 0.109 0.000 0.846 78 N CB -0.095 38.447 38.487 0.092 0.000 1.015 78 N HN -0.209 8.069 8.380 0.049 0.131 0.423 79 D N 0.902 121.320 120.400 0.030 0.000 2.117 79 D HA -0.254 nan 4.640 nan 0.000 0.197 79 D C 2.702 178.987 176.300 -0.026 0.000 0.987 79 D CA 4.135 58.138 54.000 0.005 0.000 0.829 79 D CB -0.038 40.762 40.800 0.000 0.000 0.961 79 D HN -0.274 8.113 8.370 0.028 0.000 0.460 80 L N -0.383 120.819 121.223 -0.034 0.000 1.989 80 L HA -0.454 nan 4.340 nan 0.000 0.211 80 L C 1.847 178.654 176.870 -0.104 0.000 1.071 80 L CA 3.649 58.454 54.840 -0.059 0.000 0.749 80 L CB -0.080 41.947 42.059 -0.053 0.000 0.890 80 L HN 0.009 8.227 8.230 -0.021 0.000 0.431 81 V N -0.702 119.126 119.914 -0.144 0.000 2.295 81 V HA -0.493 nan 4.120 nan 0.000 0.246 81 V C 2.159 178.060 176.094 -0.322 0.000 1.049 81 V CA 4.304 66.420 62.300 -0.306 0.000 1.024 81 V CB -0.746 30.764 31.823 -0.522 0.000 0.648 81 V HN -0.357 7.776 8.190 -0.094 0.000 0.447 82 I N -0.848 119.605 120.570 -0.196 0.000 2.142 82 I HA -0.680 nan 4.170 nan 0.000 0.240 82 I C 1.726 177.783 176.117 -0.100 0.000 1.078 82 I CA 4.640 65.879 61.300 -0.101 0.000 1.343 82 I CB -0.462 37.551 38.000 0.022 0.000 1.046 82 I HN 0.117 8.256 8.210 -0.119 0.000 0.405 83 N N 0.139 118.789 118.700 -0.084 0.000 2.084 83 N HA -0.279 nan 4.740 nan 0.000 0.190 83 N C 2.522 177.974 175.510 -0.096 0.000 1.030 83 N CA 4.046 57.048 53.050 -0.080 0.000 0.849 83 N CB 0.259 38.709 38.487 -0.060 0.000 1.012 83 N HN -0.221 8.114 8.380 -0.074 0.000 0.423 84 V N 0.274 120.124 119.914 -0.108 0.000 2.515 84 V HA -0.303 nan 4.120 nan 0.000 0.250 84 V C 1.711 177.734 176.094 -0.119 0.000 1.058 84 V CA 4.026 66.263 62.300 -0.104 0.000 1.064 84 V CB -0.807 30.949 31.823 -0.111 0.000 0.675 84 V HN 0.163 8.283 8.190 -0.117 0.000 0.461 85 L N -2.435 118.697 121.223 -0.152 0.000 2.162 85 L HA -0.280 nan 4.340 nan 0.000 0.205 85 L C 2.586 179.385 176.870 -0.119 0.000 1.086 85 L CA 2.763 57.520 54.840 -0.140 0.000 0.778 85 L CB -0.568 41.385 42.059 -0.178 0.000 0.928 85 L HN -0.162 7.960 8.230 -0.178 0.000 0.446 86 K N 1.129 121.451 120.400 -0.130 0.000 2.063 86 K HA -0.365 nan 4.320 nan 0.000 0.208 86 K C 2.548 178.977 176.600 -0.284 0.000 1.048 86 K CA 3.760 59.946 56.287 -0.169 0.000 0.928 86 K CB -0.100 32.316 32.500 -0.140 0.000 0.713 86 K HN 0.347 8.523 8.250 -0.123 0.000 0.442 87 S N -0.922 114.647 115.700 -0.218 0.000 2.603 87 S HA -0.105 nan 4.470 nan 0.000 0.229 87 S C 0.500 175.073 174.600 -0.045 0.000 0.972 87 S CA 2.305 60.378 58.200 -0.212 0.000 0.935 87 S CB -0.298 62.865 63.200 -0.061 0.000 0.769 87 S HN -0.313 7.905 8.310 -0.152 0.000 0.536 88 S N 0.290 115.971 115.700 -0.032 0.000 2.558 88 S HA -0.071 nan 4.470 nan 0.000 0.217 88 S C 0.087 174.855 174.600 0.280 0.000 0.975 88 S CA 0.437 58.707 58.200 0.116 0.000 0.912 88 S CB 0.527 63.745 63.200 0.030 0.000 0.776 88 S HN -0.487 7.574 8.310 -0.102 0.188 0.526 89 F N -1.890 118.063 119.950 0.006 0.000 3.090 89 F HA -0.400 nan 4.527 nan 0.000 0.282 89 F C -1.117 174.706 175.800 0.038 0.000 0.923 89 F CA 0.572 58.582 58.000 0.017 0.000 0.977 89 F CB -2.574 36.433 39.000 0.011 0.000 0.954 89 F HN -0.467 7.628 8.300 -0.256 0.052 0.695 90 A N -5.092 117.815 122.820 0.145 0.000 2.600 90 A HA 0.265 nan 4.320 nan 0.000 0.252 90 A C -1.694 176.005 177.584 0.191 0.000 1.200 90 A CA -0.057 52.092 52.037 0.185 0.000 0.981 90 A CB 2.514 21.624 19.000 0.184 0.000 1.207 90 A HN -0.402 7.786 8.150 0.070 0.003 0.577 91 T N -4.835 109.781 114.554 0.103 0.000 2.863 91 T HA 0.682 nan 4.350 nan 0.000 0.285 91 T C 0.657 175.391 174.700 0.056 0.000 1.009 91 T CA -2.024 60.138 62.100 0.102 0.000 0.989 91 T CB 2.456 71.367 68.868 0.070 0.000 1.004 91 T HN -0.482 7.789 8.240 0.051 0.000 0.455 92 C N 0.524 119.859 119.300 0.059 0.000 2.964 92 C HA 0.524 nan 4.460 nan 0.000 0.358 92 C C -0.911 174.104 174.990 0.042 0.000 1.289 92 C CA -0.516 58.522 59.018 0.034 0.000 1.856 92 C CB 1.099 28.849 27.740 0.018 0.000 2.488 92 C HN 0.846 9.123 8.230 0.078 0.000 0.604 93 V N 0.759 120.715 119.914 0.070 0.000 2.577 93 V HA 0.687 nan 4.120 nan 0.000 0.303 93 V C -2.469 173.698 176.094 0.121 0.000 1.042 93 V CA -0.448 61.898 62.300 0.076 0.000 0.872 93 V CB 2.219 34.081 31.823 0.065 0.000 0.998 93 V HN -0.839 7.406 8.190 0.090 0.000 0.423 94 L N 5.589 126.889 121.223 0.127 0.000 2.362 94 L HA 0.897 nan 4.340 nan 0.000 0.271 94 L C -1.616 175.318 176.870 0.107 0.000 1.002 94 L CA -1.161 53.805 54.840 0.211 0.000 0.818 94 L CB 3.389 45.626 42.059 0.296 0.000 1.298 94 L HN 0.723 8.905 8.230 0.094 0.105 0.420 95 V N 1.874 121.792 119.914 0.007 0.000 2.638 95 V HA 0.470 nan 4.120 nan 0.000 0.306 95 V C -1.453 174.242 176.094 -0.665 0.000 1.052 95 V CA -0.755 61.448 62.300 -0.163 0.000 0.885 95 V CB 3.294 35.109 31.823 -0.013 0.000 0.999 95 V HN 0.657 8.896 8.190 0.081 0.000 0.424 96 T N 5.395 119.552 114.554 -0.662 0.000 2.907 96 T HA 0.487 nan 4.350 nan 0.000 0.292 96 T C -0.336 173.901 174.700 -0.773 0.000 1.043 96 T CA -1.260 60.256 62.100 -0.973 0.000 1.003 96 T CB 2.529 71.084 68.868 -0.522 0.000 1.084 96 T HN 0.178 8.228 8.240 -0.316 0.000 0.483 97 E N 3.400 123.049 120.200 -0.918 0.000 2.033 97 E HA -0.386 nan 4.350 nan 0.000 0.199 97 E C 1.336 177.754 176.600 -0.304 0.000 1.011 97 E CA 3.068 59.101 56.400 -0.613 0.000 0.815 97 E CB 0.130 29.627 29.700 -0.338 0.000 0.755 97 E HN 0.180 7.979 8.360 -0.935 0.000 0.451 98 E N -2.045 118.034 120.200 -0.202 0.000 2.031 98 E HA -0.173 nan 4.350 nan 0.000 0.193 98 E C -0.504 176.042 176.600 -0.090 0.000 0.994 98 E CA 1.682 58.014 56.400 -0.114 0.000 0.800 98 E CB -0.366 29.303 29.700 -0.052 0.000 0.752 98 E HN 0.086 8.331 8.360 -0.192 0.000 0.447 99 D N -0.489 119.874 120.400 -0.061 0.000 2.434 99 D HA -0.052 nan 4.640 nan 0.000 0.252 99 D C 0.771 177.140 176.300 0.115 0.000 1.185 99 D CA 1.093 55.098 54.000 0.010 0.000 0.886 99 D CB 0.586 41.390 40.800 0.007 0.000 1.148 99 D HN -0.079 8.237 8.370 -0.090 0.000 0.483 100 K N 4.351 124.813 120.400 0.105 0.000 2.057 100 K HA -0.341 nan 4.320 nan 0.000 0.207 100 K C -0.585 176.148 176.600 0.221 0.000 1.049 100 K CA 2.008 58.406 56.287 0.185 0.000 0.931 100 K CB 0.460 33.011 32.500 0.086 0.000 0.714 100 K HN 0.264 8.547 8.250 0.054 0.000 0.440 101 N N -4.858 113.903 118.700 0.102 0.000 2.404 101 N HA 0.160 nan 4.740 nan 0.000 0.297 101 N C -1.314 174.204 175.510 0.013 0.000 1.163 101 N CA -0.726 52.347 53.050 0.038 0.000 0.864 101 N CB 1.347 39.849 38.487 0.025 0.000 1.247 101 N HN -0.785 7.644 8.380 0.081 0.000 0.510 102 A N -0.003 122.806 122.820 -0.018 0.000 2.483 102 A HA 0.114 nan 4.320 nan 0.000 0.238 102 A C -0.129 177.464 177.584 0.014 0.000 1.070 102 A CA 0.262 52.293 52.037 -0.010 0.000 0.770 102 A CB 0.780 19.773 19.000 -0.011 0.000 1.008 102 A HN -0.015 8.420 8.150 -0.031 -0.303 0.497 103 I N 2.411 122.999 120.570 0.031 0.000 2.315 103 I HA 0.091 nan 4.170 nan 0.000 0.291 103 I C -1.076 175.063 176.117 0.037 0.000 1.006 103 I CA -0.178 61.146 61.300 0.039 0.000 1.265 103 I CB 1.099 39.137 38.000 0.063 0.000 1.387 103 I HN 0.610 8.738 8.210 0.037 0.105 0.475 104 I N 7.382 127.965 120.570 0.022 0.000 2.321 104 I HA 0.273 nan 4.170 nan 0.000 0.291 104 I C -0.391 175.731 176.117 0.008 0.000 0.998 104 I CA -2.339 58.971 61.300 0.017 0.000 1.227 104 I CB -0.689 37.317 38.000 0.010 0.000 1.368 104 I HN 0.217 8.438 8.210 0.018 0.000 0.466 105 V N 8.671 128.588 119.914 0.004 0.000 2.715 105 V HA -0.130 nan 4.120 nan 0.000 0.299 105 V C 0.101 176.183 176.094 -0.019 0.000 1.054 105 V CA -0.269 62.021 62.300 -0.017 0.000 1.077 105 V CB 0.149 31.957 31.823 -0.025 0.000 0.972 105 V HN 0.533 8.626 8.190 0.013 0.105 0.484 106 E N 6.371 126.552 120.200 -0.032 0.000 2.481 106 E HA -0.103 nan 4.350 nan 0.000 0.263 106 E C -0.469 176.122 176.600 -0.014 0.000 0.992 106 E CA 0.073 56.458 56.400 -0.024 0.000 0.938 106 E CB -0.724 28.956 29.700 -0.034 0.000 0.933 106 E HN 0.303 8.635 8.360 -0.046 0.000 0.453 107 P HA -0.256 nan 4.420 nan 0.000 0.216 107 P C 1.282 178.602 177.300 0.034 0.000 1.150 107 P CA 2.612 65.721 63.100 0.016 0.000 0.843 107 P CB -0.120 31.589 31.700 0.015 0.000 0.787 108 E N -0.747 119.475 120.200 0.037 0.000 2.130 108 E HA -0.203 nan 4.350 nan 0.000 0.196 108 E C 1.174 177.839 176.600 0.107 0.000 0.998 108 E CA 2.514 58.962 56.400 0.080 0.000 0.806 108 E CB -1.265 28.477 29.700 0.071 0.000 0.738 108 E HN 0.749 9.123 8.360 0.023 0.000 0.459 109 K N -3.387 116.988 120.400 -0.041 0.000 2.372 109 K HA 0.093 nan 4.320 nan 0.000 0.200 109 K C -0.713 175.844 176.600 -0.072 0.000 1.022 109 K CA -0.917 55.234 56.287 -0.228 0.000 1.125 109 K CB 0.713 32.914 32.500 -0.497 0.000 0.855 109 K HN -0.550 7.550 8.250 -0.053 0.119 0.524 110 R N -0.379 120.129 120.500 0.014 0.000 2.570 110 R HA -0.211 nan 4.340 nan 0.000 0.277 110 R C -0.206 176.135 176.300 0.068 0.000 1.039 110 R CA 0.827 56.944 56.100 0.028 0.000 1.065 110 R CB 0.375 30.689 30.300 0.023 0.000 0.964 110 R HN -0.730 7.392 8.270 0.029 0.166 0.428 111 G N 3.061 111.896 108.800 0.059 0.000 3.211 111 G HA2 0.412 nan 3.960 nan 0.000 0.262 111 G HA3 0.412 nan 3.960 nan 0.000 0.262 111 G C -1.661 173.239 174.900 0.000 0.000 1.352 111 G CA -0.708 44.432 45.100 0.067 0.000 1.004 111 G HN -0.474 7.725 8.290 0.044 0.117 0.559 112 K N -2.387 117.955 120.400 -0.096 0.000 2.353 112 K HA 0.205 nan 4.320 nan 0.000 0.195 112 K C -0.472 175.923 176.600 -0.342 0.000 1.031 112 K CA 0.587 56.725 56.287 -0.248 0.000 1.079 112 K CB 1.377 33.659 32.500 -0.363 0.000 0.857 112 K HN 0.143 8.712 8.250 -0.074 -0.364 0.535 113 Y N -0.268 120.061 120.300 0.047 0.000 2.316 113 Y HA 0.368 nan 4.550 nan 0.000 0.324 113 Y C -0.896 175.050 175.900 0.077 0.000 1.267 113 Y CA 0.445 58.582 58.100 0.062 0.000 1.311 113 Y CB 1.453 39.942 38.460 0.048 0.000 1.267 113 Y HN -0.262 8.094 8.280 0.127 0.000 0.516 114 V N 0.283 120.374 119.914 0.294 0.000 2.448 114 V HA 0.591 nan 4.120 nan 0.000 0.295 114 V C -1.571 174.686 176.094 0.271 0.000 1.025 114 V CA -0.745 61.703 62.300 0.248 0.000 0.859 114 V CB 1.064 33.046 31.823 0.266 0.000 0.988 114 V HN 0.880 9.299 8.190 0.383 0.000 0.431 115 V N 6.370 126.434 119.914 0.249 0.000 2.540 115 V HA 0.716 nan 4.120 nan 0.000 0.302 115 V C -1.668 174.634 176.094 0.346 0.000 1.035 115 V CA -1.673 60.785 62.300 0.263 0.000 0.873 115 V CB 3.061 35.014 31.823 0.217 0.000 0.992 115 V HN 0.600 8.933 8.190 0.237 0.000 0.428 116 C N 6.122 125.602 119.300 0.300 0.000 2.345 116 C HA 1.032 nan 4.460 nan 0.000 0.323 116 C C -1.568 173.590 174.990 0.280 0.000 1.276 116 C CA -1.946 57.205 59.018 0.222 0.000 1.543 116 C CB 0.794 28.686 27.740 0.254 0.000 2.211 116 C HN 0.815 9.181 8.230 0.226 0.000 0.493 117 F N 0.532 120.535 119.950 0.087 0.000 2.654 117 F HA 0.584 nan 4.527 nan 0.000 0.308 117 F C -3.055 172.715 175.800 -0.051 0.000 1.108 117 F CA -2.300 55.752 58.000 0.086 0.000 0.957 117 F CB 2.582 41.632 39.000 0.083 0.000 1.309 117 F HN 0.945 8.840 8.300 -0.675 0.000 0.446 118 D N 1.000 121.497 120.400 0.163 0.000 2.441 118 D HA 0.557 nan 4.640 nan 0.000 0.231 118 D C -0.812 175.622 176.300 0.223 0.000 1.073 118 D CA -4.019 50.021 54.000 0.066 0.000 0.850 118 D CB 2.088 42.996 40.800 0.180 0.000 1.062 118 D HN -0.003 8.552 8.370 0.309 0.000 0.524 119 P HA -0.058 nan 4.420 nan 0.000 0.217 119 P C -1.470 175.953 177.300 0.204 0.000 1.151 119 P CA 1.728 64.990 63.100 0.271 0.000 0.828 119 P CB 0.624 32.472 31.700 0.248 0.000 0.788 120 L N -2.503 118.814 121.223 0.157 0.000 2.492 120 L HA 0.218 nan 4.340 nan 0.000 0.259 120 L C -2.788 174.156 176.870 0.122 0.000 1.229 120 L CA -0.750 54.185 54.840 0.158 0.000 0.903 120 L CB 1.804 43.936 42.059 0.122 0.000 1.114 120 L HN -0.859 7.446 8.230 0.125 0.000 0.494 121 D N 5.286 125.757 120.400 0.119 0.000 2.520 121 D HA -0.131 nan 4.640 nan 0.000 0.243 121 D C 0.511 176.853 176.300 0.071 0.000 1.160 121 D CA 1.320 55.368 54.000 0.081 0.000 0.877 121 D CB 0.802 41.629 40.800 0.044 0.000 1.150 121 D HN 0.178 8.632 8.370 0.139 0.000 0.494 122 G N 4.040 112.878 108.800 0.063 0.000 2.326 122 G HA2 -0.414 nan 3.960 nan 0.000 0.286 122 G HA3 -0.414 nan 3.960 nan 0.000 0.286 122 G C 0.555 175.492 174.900 0.062 0.000 1.096 122 G CA 0.311 45.446 45.100 0.058 0.000 1.003 122 G HN 0.618 8.947 8.290 0.064 0.000 0.503 123 S N 0.221 115.957 115.700 0.061 0.000 2.400 123 S HA -0.372 nan 4.470 nan 0.000 0.232 123 S C 1.592 176.222 174.600 0.049 0.000 1.025 123 S CA 3.143 61.376 58.200 0.055 0.000 0.993 123 S CB -0.382 62.847 63.200 0.048 0.000 0.808 123 S HN -0.443 7.904 8.310 0.062 0.000 0.478 124 S N 1.445 117.177 115.700 0.052 0.000 2.537 124 S HA -0.171 nan 4.470 nan 0.000 0.240 124 S C 0.779 175.410 174.600 0.050 0.000 0.981 124 S CA 2.000 60.231 58.200 0.052 0.000 0.948 124 S CB -0.606 62.631 63.200 0.062 0.000 0.759 124 S HN 0.304 8.630 8.310 0.055 0.017 0.531 125 N N -0.720 118.009 118.700 0.049 0.000 2.227 125 N HA 0.262 nan 4.740 nan 0.000 0.196 125 N C 0.557 176.091 175.510 0.041 0.000 1.142 125 N CA 0.566 53.643 53.050 0.044 0.000 0.887 125 N CB 1.098 39.609 38.487 0.040 0.000 1.022 125 N HN -0.362 7.847 8.380 0.051 0.202 0.500 126 I N 0.364 120.960 120.570 0.043 0.000 2.361 126 I HA -0.522 nan 4.170 nan 0.000 0.251 126 I C 1.343 177.481 176.117 0.034 0.000 1.133 126 I CA 4.154 65.478 61.300 0.041 0.000 1.413 126 I CB -0.452 37.572 38.000 0.041 0.000 1.073 126 I HN -0.785 7.452 8.210 0.046 0.000 0.424 127 D N 2.022 122.443 120.400 0.034 0.000 2.106 127 D HA -0.257 nan 4.640 nan 0.000 0.191 127 D C 0.980 177.296 176.300 0.026 0.000 0.997 127 D CA 3.045 57.064 54.000 0.031 0.000 0.834 127 D CB -0.638 40.180 40.800 0.031 0.000 0.956 127 D HN 0.341 8.715 8.370 0.036 0.018 0.448 128 C N -3.417 115.899 119.300 0.026 0.000 2.573 128 C HA 0.095 nan 4.460 nan 0.000 0.273 128 C C 0.022 175.024 174.990 0.020 0.000 1.346 128 C CA -0.873 58.158 59.018 0.022 0.000 1.702 128 C CB -0.953 26.802 27.740 0.024 0.000 1.751 128 C HN -0.152 8.096 8.230 0.029 0.000 0.583 129 L N -2.525 118.712 121.223 0.023 0.000 3.678 129 L HA -0.418 nan 4.340 nan 0.000 0.425 129 L C -0.042 176.843 176.870 0.025 0.000 1.240 129 L CA 0.326 55.180 54.840 0.023 0.000 0.876 129 L CB -2.626 39.442 42.059 0.016 0.000 1.766 129 L HN -0.431 7.590 8.230 0.025 0.224 0.917 130 V N -1.352 118.578 119.914 0.027 0.000 2.775 130 V HA -0.010 nan 4.120 nan 0.000 0.299 130 V C 0.818 176.932 176.094 0.033 0.000 1.062 130 V CA 0.343 62.656 62.300 0.022 0.000 1.063 130 V CB 0.801 32.635 31.823 0.017 0.000 0.994 130 V HN -0.502 7.706 8.190 0.030 0.000 0.483 131 S N 4.497 120.213 115.700 0.026 0.000 2.593 131 S HA -0.086 nan 4.470 nan 0.000 0.300 131 S C -0.727 173.900 174.600 0.044 0.000 1.267 131 S CA 1.872 60.094 58.200 0.036 0.000 1.065 131 S CB 0.124 63.329 63.200 0.008 0.000 0.807 131 S HN 0.141 8.459 8.310 0.014 0.000 0.499 132 I N -2.058 118.570 120.570 0.098 0.000 3.264 132 I HA 0.769 nan 4.170 nan 0.000 0.309 132 I C -1.415 174.767 176.117 0.109 0.000 1.099 132 I CA -2.284 59.083 61.300 0.112 0.000 0.989 132 I CB 3.696 41.790 38.000 0.157 0.000 1.250 132 I HN -0.565 7.733 8.210 0.147 0.000 0.478 133 G N -2.089 106.764 108.800 0.089 0.000 2.663 133 G HA2 0.550 nan 3.960 nan 0.000 0.299 133 G HA3 0.550 nan 3.960 nan 0.000 0.299 133 G C -2.636 172.319 174.900 0.091 0.000 1.372 133 G CA -0.450 44.609 45.100 -0.068 0.000 0.781 133 G HN -0.495 7.859 8.290 0.106 0.000 0.491 134 T N 1.468 116.059 114.554 0.063 0.000 2.848 134 T HA 0.690 nan 4.350 nan 0.000 0.285 134 T C -1.219 173.634 174.700 0.255 0.000 0.995 134 T CA -0.249 61.982 62.100 0.219 0.000 0.970 134 T CB 1.942 70.982 68.868 0.287 0.000 0.976 134 T HN 0.322 8.517 8.240 -0.075 0.000 0.441 135 I N 5.064 125.800 120.570 0.276 0.000 2.530 135 I HA 0.980 nan 4.170 nan 0.000 0.297 135 I C -1.900 174.430 176.117 0.355 0.000 1.011 135 I CA -1.406 60.032 61.300 0.230 0.000 1.107 135 I CB 3.210 41.292 38.000 0.136 0.000 1.285 135 I HN 0.294 8.671 8.210 0.278 0.000 0.436 136 F N 2.166 122.187 119.950 0.120 0.000 2.619 136 F HA 0.862 nan 4.527 nan 0.000 0.308 136 F C -2.255 173.549 175.800 0.007 0.000 1.097 136 F CA -2.269 55.791 58.000 0.100 0.000 0.953 136 F CB 2.884 41.918 39.000 0.057 0.000 1.287 136 F HN 0.764 8.878 8.300 -0.309 0.000 0.446 137 G N -0.421 108.440 108.800 0.102 0.000 2.662 137 G HA2 0.738 nan 3.960 nan 0.000 0.302 137 G HA3 0.738 nan 3.960 nan 0.000 0.302 137 G C -2.942 171.865 174.900 -0.155 0.000 1.389 137 G CA -0.790 44.216 45.100 -0.157 0.000 0.998 137 G HN 0.743 9.166 8.290 0.220 0.000 0.502 138 I N 3.802 124.239 120.570 -0.222 0.000 2.389 138 I HA 0.664 nan 4.170 nan 0.000 0.288 138 I C -1.828 174.196 176.117 -0.155 0.000 0.999 138 I CA -1.087 60.152 61.300 -0.102 0.000 1.129 138 I CB 2.403 40.368 38.000 -0.057 0.000 1.288 138 I HN 0.924 8.953 8.210 -0.302 0.000 0.444 139 Y N 6.047 126.421 120.300 0.124 0.000 2.409 139 Y HA 0.476 nan 4.550 nan 0.000 0.339 139 Y C -1.731 174.292 175.900 0.204 0.000 1.033 139 Y CA -2.002 56.168 58.100 0.118 0.000 1.094 139 Y CB 2.596 41.103 38.460 0.078 0.000 1.210 139 Y HN 0.937 9.333 8.280 0.193 0.000 0.456 140 R N 2.698 123.403 120.500 0.342 0.000 2.308 140 R HA 0.247 nan 4.340 nan 0.000 0.305 140 R C -1.014 175.317 176.300 0.051 0.000 1.053 140 R CA -0.995 55.198 56.100 0.155 0.000 0.957 140 R CB 1.268 31.641 30.300 0.122 0.000 1.022 140 R HN 0.534 8.995 8.270 0.318 0.000 0.461 141 K N 6.604 126.981 120.400 -0.039 0.000 2.447 141 K HA -0.197 nan 4.320 nan 0.000 0.281 141 K C -0.989 175.585 176.600 -0.044 0.000 1.031 141 K CA 1.111 57.380 56.287 -0.031 0.000 1.019 141 K CB 0.287 32.759 32.500 -0.046 0.000 0.918 141 K HN 0.206 8.382 8.250 -0.123 0.000 0.476 142 N N 6.310 124.994 118.700 -0.027 0.000 2.436 142 N HA -0.037 nan 4.740 nan 0.000 0.178 142 N C -0.209 175.284 175.510 -0.027 0.000 1.026 142 N CA 0.858 53.893 53.050 -0.025 0.000 0.880 142 N CB 0.927 39.403 38.487 -0.018 0.000 1.061 142 N HN 0.463 8.827 8.380 -0.027 0.000 0.434 143 S N -1.216 114.467 115.700 -0.029 0.000 2.549 143 S HA 0.033 nan 4.470 nan 0.000 0.283 143 S C 1.190 175.775 174.600 -0.024 0.000 1.320 143 S CA -0.544 57.641 58.200 -0.025 0.000 1.058 143 S CB 0.909 64.093 63.200 -0.026 0.000 0.882 143 S HN -0.362 8.023 8.310 -0.032 -0.094 0.498 144 T N 7.098 121.640 114.554 -0.020 0.000 2.770 144 T HA -0.152 nan 4.350 nan 0.000 0.263 144 T C 0.202 174.893 174.700 -0.016 0.000 1.039 144 T CA 1.405 63.494 62.100 -0.018 0.000 1.142 144 T CB -0.097 68.763 68.868 -0.015 0.000 0.868 144 T HN 0.388 8.617 8.240 -0.018 0.000 0.435 145 D N 2.585 122.977 120.400 -0.014 0.000 2.361 145 D HA -0.059 nan 4.640 nan 0.000 0.239 145 D C -0.640 175.653 176.300 -0.011 0.000 1.200 145 D CA -0.427 53.567 54.000 -0.011 0.000 0.915 145 D CB 0.759 41.553 40.800 -0.010 0.000 1.170 145 D HN -0.256 8.106 8.370 -0.014 0.000 0.444 146 E N -1.177 119.019 120.200 -0.008 0.000 3.025 146 E HA -0.178 nan 4.350 nan 0.000 0.248 146 E C -1.019 175.577 176.600 -0.007 0.000 0.938 146 E CA -0.148 56.249 56.400 -0.006 0.000 0.958 146 E CB -0.341 29.356 29.700 -0.004 0.000 0.898 146 E HN 0.291 8.647 8.360 -0.007 0.000 0.537 147 P HA -0.089 nan 4.420 nan 0.000 0.268 147 P C -1.211 176.087 177.300 -0.003 0.000 1.208 147 P CA 0.335 63.432 63.100 -0.005 0.000 0.777 147 P CB 0.658 32.358 31.700 0.000 0.000 0.875 148 S N 1.266 116.963 115.700 -0.005 0.000 2.669 148 S HA 0.172 nan 4.470 nan 0.000 0.266 148 S C 0.659 175.251 174.600 -0.012 0.000 1.149 148 S CA -1.192 57.004 58.200 -0.007 0.000 0.842 148 S CB 1.577 64.771 63.200 -0.010 0.000 1.160 148 S HN 0.031 8.571 8.310 -0.007 -0.234 0.487 149 E N 2.720 122.909 120.200 -0.018 0.000 2.197 149 E HA -0.428 nan 4.350 nan 0.000 0.205 149 E C 1.490 178.066 176.600 -0.040 0.000 1.029 149 E CA 3.632 60.014 56.400 -0.030 0.000 0.828 149 E CB -0.487 29.190 29.700 -0.038 0.000 0.737 149 E HN 0.693 9.043 8.360 -0.016 0.000 0.464 150 K N -2.020 118.357 120.400 -0.039 0.000 2.044 150 K HA -0.286 nan 4.320 nan 0.000 0.210 150 K C 2.384 178.944 176.600 -0.066 0.000 1.049 150 K CA 2.598 58.856 56.287 -0.049 0.000 0.927 150 K CB -0.689 31.789 32.500 -0.038 0.000 0.713 150 K HN 0.002 8.201 8.250 -0.031 0.032 0.443 151 D N -0.621 119.749 120.400 -0.051 0.000 2.350 151 D HA -0.150 nan 4.640 nan 0.000 0.216 151 D C 0.476 176.722 176.300 -0.090 0.000 0.968 151 D CA 2.514 56.479 54.000 -0.058 0.000 0.894 151 D CB -0.412 40.375 40.800 -0.020 0.000 0.909 151 D HN -0.026 8.324 8.370 -0.033 0.000 0.520 152 A N -2.606 120.167 122.820 -0.078 0.000 2.030 152 A HA 0.079 nan 4.320 nan 0.000 0.215 152 A C 0.298 177.738 177.584 -0.240 0.000 1.164 152 A CA 1.024 53.009 52.037 -0.086 0.000 0.697 152 A CB 1.202 20.216 19.000 0.024 0.000 0.827 152 A HN -0.441 7.515 8.150 -0.055 0.161 0.457 153 L N -0.498 120.615 121.223 -0.183 0.000 2.382 153 L HA -0.115 nan 4.340 nan 0.000 0.259 153 L C -0.888 175.837 176.870 -0.242 0.000 1.291 153 L CA 0.201 54.939 54.840 -0.171 0.000 1.176 153 L CB -1.745 40.253 42.059 -0.102 0.000 1.373 153 L HN -0.503 7.523 8.230 -0.136 0.122 0.426 154 Q N 1.844 121.395 119.800 -0.416 0.000 2.397 154 Q HA 0.477 nan 4.340 nan 0.000 0.275 154 Q C -2.278 173.583 176.000 -0.232 0.000 1.090 154 Q CA -3.761 51.805 55.803 -0.395 0.000 0.809 154 Q CB 3.001 31.358 28.738 -0.635 0.000 1.362 154 Q HN -0.049 7.870 8.270 -0.529 0.034 0.431 155 P HA -0.066 nan 4.420 nan 0.000 0.268 155 P C 0.350 177.753 177.300 0.172 0.000 1.205 155 P CA 0.008 63.135 63.100 0.045 0.000 0.771 155 P CB 0.792 32.513 31.700 0.034 0.000 0.858 156 G N 1.902 110.831 108.800 0.214 0.000 2.479 156 G HA2 -0.389 nan 3.960 nan 0.000 0.220 156 G HA3 -0.389 nan 3.960 nan 0.000 0.220 156 G C 1.341 176.392 174.900 0.252 0.000 1.115 156 G CA 1.642 46.903 45.100 0.269 0.000 0.757 156 G HN 0.810 9.192 8.290 0.153 0.000 0.560 157 R N 1.121 121.741 120.500 0.200 0.000 2.159 157 R HA -0.261 nan 4.340 nan 0.000 0.237 157 R C 1.020 177.449 176.300 0.214 0.000 1.131 157 R CA 1.883 58.099 56.100 0.194 0.000 0.982 157 R CB -0.302 30.070 30.300 0.119 0.000 0.868 157 R HN -0.194 8.135 8.270 0.157 0.035 0.453 158 N N -2.650 116.180 118.700 0.217 0.000 2.362 158 N HA 0.013 nan 4.740 nan 0.000 0.211 158 N C -0.329 175.342 175.510 0.269 0.000 1.170 158 N CA -0.055 53.129 53.050 0.222 0.000 0.828 158 N CB -0.066 38.527 38.487 0.176 0.000 1.034 158 N HN -0.110 8.254 8.380 0.218 0.147 0.475 159 L N -0.920 120.372 121.223 0.115 0.000 2.371 159 L HA -0.031 nan 4.340 nan 0.000 0.272 159 L C -0.015 176.723 176.870 -0.219 0.000 1.124 159 L CA 0.509 55.217 54.840 -0.219 0.000 0.816 159 L CB 0.629 42.318 42.059 -0.617 0.000 1.129 159 L HN -0.547 7.700 8.230 0.157 0.077 0.448 160 V N 0.960 120.775 119.914 -0.166 0.000 2.685 160 V HA 0.060 nan 4.120 nan 0.000 0.244 160 V C -0.246 175.761 176.094 -0.144 0.000 1.054 160 V CA 1.279 63.542 62.300 -0.061 0.000 1.076 160 V CB 0.199 32.046 31.823 0.039 0.000 0.725 160 V HN 0.579 8.677 8.190 -0.153 0.000 0.467 161 A N -3.855 118.804 122.820 -0.267 0.000 2.604 161 A HA 0.617 nan 4.320 nan 0.000 0.295 161 A C -2.984 174.417 177.584 -0.304 0.000 1.067 161 A CA -0.256 51.651 52.037 -0.215 0.000 0.683 161 A CB 3.243 22.216 19.000 -0.046 0.000 1.281 161 A HN -0.766 7.206 8.150 -0.297 0.000 0.407 162 A N -0.580 122.064 122.820 -0.294 0.000 2.599 162 A HA 0.981 nan 4.320 nan 0.000 0.290 162 A C -2.328 174.907 177.584 -0.583 0.000 1.101 162 A CA -0.835 50.937 52.037 -0.441 0.000 0.674 162 A CB 3.212 21.981 19.000 -0.386 0.000 1.277 162 A HN 0.502 8.547 8.150 -0.176 0.000 0.419 163 G N -3.216 104.959 108.800 -1.042 0.000 2.344 163 G HA2 0.502 nan 3.960 nan 0.000 0.282 163 G HA3 0.502 nan 3.960 nan 0.000 0.282 163 G C -3.408 171.030 174.900 -0.771 0.000 1.281 163 G CA 1.138 45.777 45.100 -0.769 0.000 0.877 163 G HN 0.083 7.628 8.290 -1.243 0.000 0.494 164 Y N -5.204 114.876 120.300 -0.367 0.000 2.609 164 Y HA 0.877 nan 4.550 nan 0.000 0.336 164 Y C -2.948 172.951 175.900 -0.001 0.000 1.129 164 Y CA -2.577 55.456 58.100 -0.113 0.000 1.040 164 Y CB 2.672 41.056 38.460 -0.126 0.000 1.310 164 Y HN 0.133 8.021 8.280 -0.653 0.000 0.460 165 A N -0.855 122.046 122.820 0.134 0.000 2.318 165 A HA 0.760 nan 4.320 nan 0.000 0.317 165 A C -2.771 174.593 177.584 -0.368 0.000 1.159 165 A CA -1.925 50.041 52.037 -0.118 0.000 0.799 165 A CB 1.968 20.890 19.000 -0.131 0.000 1.194 165 A HN 0.866 9.016 8.150 0.178 0.107 0.479 166 L N 4.459 125.503 121.223 -0.299 0.000 2.272 166 L HA 0.598 nan 4.340 nan 0.000 0.289 166 L C -2.121 174.532 176.870 -0.362 0.000 1.032 166 L CA -1.655 52.993 54.840 -0.320 0.000 0.810 166 L CB 2.595 44.544 42.059 -0.184 0.000 1.205 166 L HN 0.684 8.803 8.230 -0.185 0.000 0.422 167 Y N 6.417 126.745 120.300 0.046 0.000 2.931 167 Y HA 0.405 nan 4.550 nan 0.000 0.330 167 Y C -0.579 175.330 175.900 0.015 0.000 1.115 167 Y CA -1.841 56.280 58.100 0.035 0.000 1.283 167 Y CB -1.516 36.968 38.460 0.040 0.000 1.215 167 Y HN 0.747 8.863 8.280 -0.272 0.000 0.534 168 G N 1.402 110.260 108.800 0.097 0.000 3.341 168 G HA2 0.348 nan 3.960 nan 0.000 0.177 168 G HA3 0.348 nan 3.960 nan 0.000 0.177 168 G C 0.019 174.950 174.900 0.051 0.000 1.236 168 G CA -0.962 44.172 45.100 0.058 0.000 0.888 168 G HN -0.038 8.295 8.290 0.071 0.000 0.644 169 S N 0.782 116.501 115.700 0.032 0.000 2.365 169 S HA -0.252 nan 4.470 nan 0.000 0.225 169 S C 0.581 175.198 174.600 0.028 0.000 1.039 169 S CA 2.507 60.722 58.200 0.025 0.000 1.033 169 S CB 0.289 63.500 63.200 0.017 0.000 0.887 169 S HN 0.390 8.715 8.310 0.026 0.000 0.447 170 A N 0.941 123.780 122.820 0.032 0.000 2.389 170 A HA 0.351 nan 4.320 nan 0.000 0.293 170 A C -2.123 175.496 177.584 0.058 0.000 1.186 170 A CA -0.764 51.294 52.037 0.034 0.000 0.828 170 A CB 2.597 21.613 19.000 0.026 0.000 1.369 170 A HN -0.752 7.415 8.150 0.028 0.000 0.446 171 T N 0.637 115.237 114.554 0.076 0.000 2.794 171 T HA 0.591 nan 4.350 nan 0.000 0.280 171 T C -1.830 172.963 174.700 0.155 0.000 0.987 171 T CA 0.206 62.391 62.100 0.143 0.000 0.993 171 T CB 0.605 69.606 68.868 0.222 0.000 0.939 171 T HN 0.433 8.700 8.240 0.045 0.000 0.449 172 M N 6.609 126.273 119.600 0.107 0.000 2.393 172 M HA 0.799 nan 4.480 nan 0.000 0.299 172 M C -2.799 173.536 176.300 0.058 0.000 1.103 172 M CA -0.934 54.439 55.300 0.122 0.000 0.910 172 M CB 4.198 36.772 32.600 -0.045 0.000 1.659 172 M HN 0.482 8.779 8.290 0.011 0.000 0.445 173 L N 5.511 126.771 121.223 0.062 0.000 2.307 173 L HA 0.752 nan 4.340 nan 0.000 0.284 173 L C -2.490 174.293 176.870 -0.146 0.000 1.023 173 L CA -0.970 53.768 54.840 -0.171 0.000 0.810 173 L CB 2.843 44.559 42.059 -0.572 0.000 1.231 173 L HN 0.475 8.836 8.230 0.219 0.000 0.423 174 V N 7.306 126.994 119.914 -0.377 0.000 2.350 174 V HA 0.578 nan 4.120 nan 0.000 0.285 174 V C -1.962 173.964 176.094 -0.281 0.000 1.014 174 V CA -1.242 60.811 62.300 -0.412 0.000 0.831 174 V CB 1.067 32.353 31.823 -0.895 0.000 1.000 174 V HN 0.727 8.615 8.190 -0.504 0.000 0.433 175 L N 9.112 130.309 121.223 -0.043 0.000 2.307 175 L HA 0.877 nan 4.340 nan 0.000 0.284 175 L C -2.679 174.221 176.870 0.050 0.000 1.023 175 L CA -1.498 53.367 54.840 0.041 0.000 0.810 175 L CB 4.031 46.190 42.059 0.168 0.000 1.231 175 L HN 0.416 8.656 8.230 0.016 0.000 0.423 176 A N 6.010 128.867 122.820 0.062 0.000 2.343 176 A HA 0.949 nan 4.320 nan 0.000 0.308 176 A C -2.278 175.465 177.584 0.265 0.000 1.092 176 A CA -1.259 50.871 52.037 0.155 0.000 0.751 176 A CB 2.641 21.756 19.000 0.191 0.000 1.203 176 A HN 0.941 9.099 8.150 0.014 0.000 0.452 177 M N 2.162 121.923 119.600 0.267 0.000 2.791 177 M HA 0.596 nan 4.480 nan 0.000 0.286 177 M C 0.898 177.372 176.300 0.289 0.000 1.238 177 M CA -1.387 54.081 55.300 0.279 0.000 0.762 177 M CB 3.729 36.435 32.600 0.176 0.000 1.758 177 M HN 0.499 8.915 8.290 0.210 0.000 0.447 178 V N 1.589 121.656 119.914 0.255 0.000 2.370 178 V HA -0.475 nan 4.120 nan 0.000 0.252 178 V C 1.223 177.374 176.094 0.094 0.000 1.068 178 V CA 3.793 66.201 62.300 0.180 0.000 1.061 178 V CB -0.297 31.611 31.823 0.142 0.000 0.656 178 V HN 0.874 9.198 8.190 0.223 0.000 0.455 179 N N -4.835 113.924 118.700 0.098 0.000 2.354 179 N HA -0.095 nan 4.740 nan 0.000 0.179 179 N C 0.667 176.219 175.510 0.070 0.000 1.021 179 N CA 1.081 54.176 53.050 0.076 0.000 0.887 179 N CB 0.557 39.094 38.487 0.084 0.000 0.974 179 N HN 0.183 8.605 8.380 0.120 0.030 0.437 180 G N -1.530 107.317 108.800 0.079 0.000 2.343 180 G HA2 -0.108 nan 3.960 nan 0.000 0.289 180 G HA3 -0.108 nan 3.960 nan 0.000 0.289 180 G C -3.224 171.708 174.900 0.054 0.000 1.295 180 G CA 0.093 45.221 45.100 0.046 0.000 0.869 180 G HN -0.520 7.734 8.290 0.107 0.101 0.522 181 V N -0.050 119.872 119.914 0.013 0.000 2.459 181 V HA 0.609 nan 4.120 nan 0.000 0.295 181 V C -1.219 174.834 176.094 -0.068 0.000 1.029 181 V CA -1.513 60.780 62.300 -0.013 0.000 0.874 181 V CB 1.763 33.569 31.823 -0.029 0.000 0.985 181 V HN 0.371 8.560 8.190 -0.002 0.000 0.438 182 N N 5.888 124.508 118.700 -0.134 0.000 2.260 182 N HA 0.629 nan 4.740 nan 0.000 0.293 182 N C -2.172 173.055 175.510 -0.471 0.000 1.058 182 N CA -0.281 52.553 53.050 -0.359 0.000 0.824 182 N CB 4.911 43.067 38.487 -0.552 0.000 1.551 182 N HN 0.431 8.760 8.380 -0.084 0.000 0.475 183 C N 1.520 120.493 119.300 -0.546 0.000 2.303 183 C HA 0.854 nan 4.460 nan 0.000 0.326 183 C C -1.367 173.267 174.990 -0.594 0.000 1.285 183 C CA -0.526 58.254 59.018 -0.396 0.000 1.675 183 C CB 0.455 28.094 27.740 -0.167 0.000 2.289 183 C HN 0.929 8.852 8.230 -0.511 0.000 0.512 184 F N 3.808 123.706 119.950 -0.086 0.000 2.507 184 F HA 0.618 nan 4.527 nan 0.000 0.325 184 F C -1.868 174.032 175.800 0.166 0.000 1.116 184 F CA -1.750 56.255 58.000 0.008 0.000 0.930 184 F CB 3.338 42.314 39.000 -0.040 0.000 1.146 184 F HN 0.948 9.274 8.300 0.043 0.000 0.447 185 M N 3.481 123.270 119.600 0.314 0.000 2.180 185 M HA 0.557 nan 4.480 nan 0.000 0.350 185 M C -1.965 174.438 176.300 0.172 0.000 1.125 185 M CA -1.838 53.596 55.300 0.224 0.000 1.031 185 M CB 2.412 35.072 32.600 0.100 0.000 1.623 185 M HN 0.709 9.155 8.290 0.261 0.000 0.451 186 L N 6.581 127.781 121.223 -0.038 0.000 2.418 186 L HA 0.178 nan 4.340 nan 0.000 0.274 186 L C -1.508 175.231 176.870 -0.218 0.000 1.135 186 L CA 0.294 54.837 54.840 -0.495 0.000 0.870 186 L CB 0.814 42.414 42.059 -0.766 0.000 1.154 186 L HN 0.246 8.517 8.230 0.070 0.000 0.462 187 D N 8.216 128.502 120.400 -0.190 0.000 2.380 187 D HA 0.293 nan 4.640 nan 0.000 0.230 187 D C -0.954 175.266 176.300 -0.133 0.000 1.154 187 D CA -3.185 50.750 54.000 -0.109 0.000 0.859 187 D CB 1.725 42.487 40.800 -0.063 0.000 1.045 187 D HN 0.074 8.318 8.370 -0.210 0.000 0.495 188 P HA -0.005 nan 4.420 nan 0.000 0.233 188 P C -0.383 176.875 177.300 -0.071 0.000 1.167 188 P CA 0.490 63.529 63.100 -0.102 0.000 0.770 188 P CB 0.129 31.781 31.700 -0.081 0.000 0.837 189 A N -1.146 121.641 122.820 -0.056 0.000 1.898 189 A HA -0.108 nan 4.320 nan 0.000 0.216 189 A C 1.251 178.811 177.584 -0.040 0.000 1.181 189 A CA 1.869 53.882 52.037 -0.040 0.000 0.620 189 A CB 0.312 19.294 19.000 -0.030 0.000 0.819 189 A HN -0.046 8.301 8.150 -0.056 -0.231 0.442 190 I N -8.888 111.654 120.570 -0.046 0.000 4.082 190 I HA 0.326 nan 4.170 nan 0.000 0.337 190 I C 0.605 176.691 176.117 -0.052 0.000 1.352 190 I CA -0.983 60.294 61.300 -0.039 0.000 1.097 190 I CB 1.059 39.043 38.000 -0.026 0.000 1.048 190 I HN -0.823 7.492 8.210 -0.053 -0.137 0.393 191 G N 2.048 110.797 108.800 -0.084 0.000 2.359 191 G HA2 -0.441 nan 3.960 nan 0.000 0.298 191 G HA3 -0.441 nan 3.960 nan 0.000 0.298 191 G C -1.673 173.162 174.900 -0.108 0.000 1.030 191 G CA 0.850 45.881 45.100 -0.115 0.000 1.149 191 G HN -0.216 7.916 8.290 -0.090 0.103 0.512 192 E N -1.166 118.958 120.200 -0.126 0.000 2.293 192 E HA 0.430 nan 4.350 nan 0.000 0.270 192 E C -2.088 174.467 176.600 -0.076 0.000 0.879 192 E CA -2.212 54.157 56.400 -0.051 0.000 0.756 192 E CB 4.094 33.794 29.700 -0.001 0.000 1.208 192 E HN -0.820 7.450 8.360 -0.150 0.000 0.428 193 F N 4.102 124.049 119.950 -0.006 0.000 2.390 193 F HA 0.376 nan 4.527 nan 0.000 0.361 193 F C -0.431 175.442 175.800 0.122 0.000 1.124 193 F CA 0.038 58.060 58.000 0.037 0.000 1.149 193 F CB 0.825 39.798 39.000 -0.044 0.000 1.160 193 F HN 0.607 9.062 8.300 0.258 0.000 0.501 194 I N 4.784 125.528 120.570 0.291 0.000 2.428 194 I HA 0.218 nan 4.170 nan 0.000 0.289 194 I C -1.378 174.894 176.117 0.258 0.000 1.019 194 I CA -1.294 60.146 61.300 0.234 0.000 1.351 194 I CB 1.225 39.292 38.000 0.112 0.000 1.412 194 I HN 0.802 9.141 8.210 0.215 0.000 0.513 195 L N 8.533 129.863 121.223 0.179 0.000 2.369 195 L HA 0.132 nan 4.340 nan 0.000 0.279 195 L C -0.875 175.919 176.870 -0.127 0.000 1.108 195 L CA 0.790 55.543 54.840 -0.145 0.000 0.852 195 L CB -0.027 41.927 42.059 -0.175 0.000 1.169 195 L HN -0.031 8.317 8.230 0.197 0.000 0.452 196 V N 2.578 122.379 119.914 -0.189 0.000 2.908 196 V HA 0.346 nan 4.120 nan 0.000 0.240 196 V C 0.112 176.128 176.094 -0.131 0.000 1.117 196 V CA -0.042 62.194 62.300 -0.106 0.000 1.133 196 V CB 0.574 32.368 31.823 -0.048 0.000 0.857 196 V HN 0.424 8.428 8.190 -0.309 0.000 0.478 197 D N 2.667 122.946 120.400 -0.202 0.000 2.757 197 D HA 0.358 nan 4.640 nan 0.000 0.249 197 D C -2.204 173.964 176.300 -0.219 0.000 1.168 197 D CA -0.346 53.560 54.000 -0.157 0.000 0.870 197 D CB 3.245 43.980 40.800 -0.108 0.000 1.411 197 D HN -0.274 7.916 8.370 -0.299 0.000 0.525 198 R N 2.273 122.679 120.500 -0.156 0.000 2.670 198 R HA 0.509 nan 4.340 nan 0.000 0.289 198 R C -0.330 175.924 176.300 -0.078 0.000 0.965 198 R CA -1.810 54.200 56.100 -0.150 0.000 0.899 198 R CB 2.013 32.250 30.300 -0.105 0.000 1.173 198 R HN 0.202 8.408 8.270 -0.107 0.000 0.456 199 N N 0.917 119.579 118.700 -0.062 0.000 2.671 199 N HA -0.427 nan 4.740 nan 0.000 0.261 199 N C -0.614 174.873 175.510 -0.037 0.000 1.053 199 N CA 0.617 53.651 53.050 -0.026 0.000 0.732 199 N CB -0.583 37.906 38.487 0.002 0.000 0.887 199 N HN 0.059 8.386 8.380 -0.089 0.000 0.546 200 V N -0.853 119.029 119.914 -0.054 0.000 2.637 200 V HA -0.091 nan 4.120 nan 0.000 0.296 200 V C -0.379 175.692 176.094 -0.039 0.000 1.046 200 V CA 0.893 63.162 62.300 -0.051 0.000 1.066 200 V CB 0.474 32.260 31.823 -0.061 0.000 0.968 200 V HN -0.324 7.827 8.190 -0.065 0.000 0.483 201 K N 4.716 125.094 120.400 -0.037 0.000 2.471 201 K HA 0.238 nan 4.320 nan 0.000 0.252 201 K C -1.148 175.431 176.600 -0.036 0.000 0.938 201 K CA -1.543 54.724 56.287 -0.033 0.000 0.796 201 K CB 3.165 35.648 32.500 -0.029 0.000 1.161 201 K HN -0.193 8.034 8.250 -0.038 0.000 0.425 202 I N 4.801 125.350 120.570 -0.034 0.000 2.938 202 I HA -0.122 nan 4.170 nan 0.000 0.285 202 I C -0.998 175.094 176.117 -0.043 0.000 1.182 202 I CA 0.052 61.329 61.300 -0.039 0.000 1.388 202 I CB 1.307 39.291 38.000 -0.027 0.000 1.390 202 I HN 0.439 8.527 8.210 -0.031 0.103 0.600 203 K N 6.597 126.961 120.400 -0.060 0.000 2.380 203 K HA -0.095 nan 4.320 nan 0.000 0.267 203 K C -0.543 176.035 176.600 -0.036 0.000 0.990 203 K CA 0.853 57.103 56.287 -0.062 0.000 0.946 203 K CB 0.397 32.835 32.500 -0.103 0.000 0.937 203 K HN 0.315 8.520 8.250 -0.074 0.000 0.491 204 K N 0.078 120.462 120.400 -0.027 0.000 2.057 204 K HA -0.224 nan 4.320 nan 0.000 0.207 204 K C 0.297 176.903 176.600 0.009 0.000 1.049 204 K CA 2.431 58.713 56.287 -0.008 0.000 0.931 204 K CB 0.309 32.806 32.500 -0.005 0.000 0.714 204 K HN 0.385 8.615 8.250 -0.033 0.000 0.440 205 K N -3.700 116.702 120.400 0.004 0.000 2.498 205 K HA 0.316 nan 4.320 nan 0.000 0.254 205 K C -1.242 175.347 176.600 -0.018 0.000 0.933 205 K CA -1.428 54.882 56.287 0.037 0.000 0.806 205 K CB 2.866 35.404 32.500 0.063 0.000 1.301 205 K HN -0.740 7.498 8.250 -0.020 0.000 0.432 206 G N 1.444 110.228 108.800 -0.026 0.000 3.107 206 G HA2 0.475 nan 3.960 nan 0.000 0.232 206 G HA3 0.475 nan 3.960 nan 0.000 0.232 206 G C -1.743 172.927 174.900 -0.383 0.000 1.339 206 G CA -1.311 43.687 45.100 -0.171 0.000 1.033 206 G HN 0.454 9.162 8.290 0.070 -0.376 0.567 207 S N -2.660 112.726 115.700 -0.524 0.000 3.031 207 S HA 0.148 nan 4.470 nan 0.000 0.253 207 S C -0.970 173.237 174.600 -0.655 0.000 0.996 207 S CA -0.781 56.872 58.200 -0.911 0.000 1.098 207 S CB 0.633 63.576 63.200 -0.429 0.000 1.042 207 S HN 0.085 8.176 8.310 -0.364 0.000 0.593 208 I N 0.853 121.231 120.570 -0.321 0.000 2.647 208 I HA 0.777 nan 4.170 nan 0.000 0.295 208 I C -2.331 173.934 176.117 0.246 0.000 1.078 208 I CA -0.743 60.565 61.300 0.013 0.000 1.048 208 I CB 4.473 42.517 38.000 0.072 0.000 1.239 208 I HN -0.802 7.232 8.210 -0.293 0.000 0.421 209 Y N 3.393 123.830 120.300 0.228 0.000 2.462 209 Y HA 0.791 nan 4.550 nan 0.000 0.346 209 Y C -2.497 173.520 175.900 0.196 0.000 0.976 209 Y CA -2.967 55.287 58.100 0.257 0.000 1.044 209 Y CB 2.855 41.467 38.460 0.253 0.000 1.230 209 Y HN 0.748 9.042 8.280 0.022 0.000 0.455 210 S N 1.650 117.473 115.700 0.205 0.000 2.605 210 S HA 0.363 nan 4.470 nan 0.000 0.308 210 S C -2.084 172.591 174.600 0.126 0.000 1.113 210 S CA -1.494 56.824 58.200 0.196 0.000 1.049 210 S CB 1.988 65.412 63.200 0.373 0.000 1.001 210 S HN 0.366 8.861 8.310 0.308 0.000 0.480 211 I N 2.901 123.465 120.570 -0.010 0.000 2.842 211 I HA 0.089 nan 4.170 nan 0.000 0.296 211 I C -2.780 172.961 176.117 -0.625 0.000 1.538 211 I CA -0.204 60.923 61.300 -0.289 0.000 0.994 211 I CB 3.852 41.772 38.000 -0.134 0.000 1.372 211 I HN 0.001 8.203 8.210 -0.013 0.000 0.478 212 N N 5.340 123.493 118.700 -0.912 0.000 2.448 212 N HA -0.028 nan 4.740 nan 0.000 0.250 212 N C 0.852 176.311 175.510 -0.085 0.000 1.136 212 N CA -0.774 51.859 53.050 -0.696 0.000 0.953 212 N CB -0.648 37.557 38.487 -0.470 0.000 1.251 212 N HN 0.456 8.357 8.380 -0.799 0.000 0.502 213 E N 6.782 126.967 120.200 -0.026 0.000 2.333 213 E HA -0.273 nan 4.350 nan 0.000 0.198 213 E C 1.574 178.134 176.600 -0.067 0.000 1.007 213 E CA 1.895 58.352 56.400 0.095 0.000 0.845 213 E CB -0.172 29.591 29.700 0.105 0.000 0.766 213 E HN 0.061 8.362 8.360 -0.098 0.000 0.507 214 G N -1.514 107.200 108.800 -0.143 0.000 2.535 214 G HA2 -0.181 nan 3.960 nan 0.000 0.218 214 G HA3 -0.181 nan 3.960 nan 0.000 0.218 214 G C 0.458 175.173 174.900 -0.308 0.000 1.122 214 G CA 1.103 46.061 45.100 -0.237 0.000 0.769 214 G HN -0.465 7.889 8.290 -0.142 -0.149 0.549 215 Y N -0.718 119.394 120.300 -0.314 0.000 2.583 215 Y HA 0.084 nan 4.550 nan 0.000 0.294 215 Y C 0.327 175.626 175.900 -1.003 0.000 1.170 215 Y CA -1.763 56.075 58.100 -0.438 0.000 1.265 215 Y CB -1.419 36.888 38.460 -0.255 0.000 1.119 215 Y HN -0.779 7.409 8.280 -0.058 0.058 0.522 216 A N 0.919 123.254 122.820 -0.808 0.000 1.948 216 A HA -0.377 nan 4.320 nan 0.000 0.220 216 A C 1.248 178.498 177.584 -0.556 0.000 1.177 216 A CA 3.548 55.037 52.037 -0.913 0.000 0.636 216 A CB -0.837 17.969 19.000 -0.324 0.000 0.815 216 A HN 0.145 7.846 8.150 -0.469 0.167 0.449 217 K N -2.712 117.496 120.400 -0.321 0.000 2.148 217 K HA -0.194 nan 4.320 nan 0.000 0.204 217 K C 1.127 177.646 176.600 -0.135 0.000 1.050 217 K CA 2.450 58.638 56.287 -0.166 0.000 0.942 217 K CB -0.596 31.844 32.500 -0.100 0.000 0.724 217 K HN 0.162 8.216 8.250 -0.292 0.020 0.446 218 E N -1.752 118.343 120.200 -0.174 0.000 2.489 218 E HA 0.014 nan 4.350 nan 0.000 0.193 218 E C -0.805 175.821 176.600 0.043 0.000 1.057 218 E CA -0.598 55.768 56.400 -0.058 0.000 0.866 218 E CB 0.398 30.085 29.700 -0.022 0.000 0.916 218 E HN -0.471 7.600 8.360 -0.270 0.128 0.500 219 F N -1.106 118.826 119.950 -0.030 0.000 2.485 219 F HA -0.244 nan 4.527 nan 0.000 0.327 219 F C 0.056 175.806 175.800 -0.083 0.000 1.203 219 F CA -0.293 57.670 58.000 -0.063 0.000 1.295 219 F CB 0.181 39.143 39.000 -0.064 0.000 1.191 219 F HN -0.870 7.253 8.300 -0.185 0.066 0.588 220 D N -2.097 118.356 120.400 0.088 0.000 2.312 220 D HA 0.197 nan 4.640 nan 0.000 0.248 220 D C -0.163 176.035 176.300 -0.171 0.000 1.086 220 D CA -2.291 51.670 54.000 -0.065 0.000 0.948 220 D CB 0.230 40.959 40.800 -0.118 0.000 1.162 220 D HN -0.253 8.150 8.370 0.055 0.000 0.446 221 P HA -0.231 nan 4.420 nan 0.000 0.219 221 P C 0.461 177.386 177.300 -0.626 0.000 1.146 221 P CA 2.201 65.070 63.100 -0.385 0.000 0.808 221 P CB 0.043 31.516 31.700 -0.379 0.000 0.779 222 A N -1.830 120.489 122.820 -0.835 0.000 1.929 222 A HA -0.193 nan 4.320 nan 0.000 0.216 222 A C 2.088 179.423 177.584 -0.415 0.000 1.176 222 A CA 2.901 54.495 52.037 -0.738 0.000 0.628 222 A CB -0.685 17.618 19.000 -1.162 0.000 0.816 222 A HN -0.100 7.789 8.150 -0.774 -0.204 0.444 223 I N -1.708 118.617 120.570 -0.408 0.000 2.142 223 I HA -0.660 nan 4.170 nan 0.000 0.240 223 I C 1.635 177.670 176.117 -0.137 0.000 1.078 223 I CA 4.693 65.831 61.300 -0.271 0.000 1.343 223 I CB -0.208 37.514 38.000 -0.464 0.000 1.046 223 I HN -0.243 7.954 8.210 -0.506 -0.291 0.405 224 T N 1.585 116.091 114.554 -0.081 0.000 2.665 224 T HA -0.456 nan 4.350 nan 0.000 0.268 224 T C 1.922 176.613 174.700 -0.015 0.000 1.035 224 T CA 5.059 67.169 62.100 0.017 0.000 1.151 224 T CB -0.900 67.984 68.868 0.028 0.000 0.862 224 T HN -0.409 7.767 8.240 -0.106 0.000 0.438 225 E N 1.517 121.696 120.200 -0.034 0.000 2.072 225 E HA -0.361 nan 4.350 nan 0.000 0.191 225 E C 1.624 178.217 176.600 -0.011 0.000 0.985 225 E CA 3.046 59.448 56.400 0.003 0.000 0.801 225 E CB 0.019 29.756 29.700 0.062 0.000 0.750 225 E HN -0.521 7.787 8.360 -0.086 0.000 0.452 226 Y N 0.636 120.858 120.300 -0.131 0.000 2.114 226 Y HA -0.374 nan 4.550 nan 0.000 0.284 226 Y C 2.072 177.832 175.900 -0.232 0.000 1.143 226 Y CA 3.356 61.358 58.100 -0.162 0.000 1.135 226 Y CB 0.058 38.421 38.460 -0.161 0.000 0.980 226 Y HN -0.295 7.950 8.280 0.062 0.072 0.499 227 I N -1.929 118.467 120.570 -0.289 0.000 2.264 227 I HA -0.678 nan 4.170 nan 0.000 0.248 227 I C 1.811 177.695 176.117 -0.390 0.000 1.111 227 I CA 3.998 65.017 61.300 -0.468 0.000 1.382 227 I CB -0.402 37.466 38.000 -0.221 0.000 1.060 227 I HN 0.410 8.569 8.210 -0.085 0.000 0.418 228 Q N -0.296 119.402 119.800 -0.170 0.000 2.119 228 Q HA -0.377 nan 4.340 nan 0.000 0.201 228 Q C 2.383 178.341 176.000 -0.071 0.000 0.972 228 Q CA 3.777 59.573 55.803 -0.012 0.000 0.847 228 Q CB -0.240 28.536 28.738 0.064 0.000 0.903 228 Q HN 0.017 8.134 8.270 -0.118 0.082 0.433 229 R N -2.137 118.240 120.500 -0.205 0.000 2.120 229 R HA -0.317 nan 4.340 nan 0.000 0.234 229 R C 1.777 177.843 176.300 -0.390 0.000 1.123 229 R CA 2.881 58.839 56.100 -0.236 0.000 0.975 229 R CB -0.092 30.051 30.300 -0.262 0.000 0.866 229 R HN -0.239 7.810 8.270 -0.229 0.084 0.446 230 K N -3.094 116.927 120.400 -0.632 0.000 2.167 230 K HA -0.037 nan 4.320 nan 0.000 0.203 230 K C 1.962 178.284 176.600 -0.462 0.000 1.052 230 K CA 1.733 57.577 56.287 -0.738 0.000 0.956 230 K CB 0.043 31.870 32.500 -1.121 0.000 0.735 230 K HN -0.304 7.409 8.250 -0.695 0.120 0.451 231 K N -1.800 118.313 120.400 -0.479 0.000 2.243 231 K HA -0.093 nan 4.320 nan 0.000 0.201 231 K C 0.909 177.049 176.600 -0.767 0.000 1.051 231 K CA 2.438 58.386 56.287 -0.564 0.000 0.970 231 K CB 0.856 32.922 32.500 -0.725 0.000 0.755 231 K HN -0.458 7.498 8.250 -0.489 0.000 0.465 232 F N -0.688 119.201 119.950 -0.101 0.000 2.686 232 F HA 0.345 nan 4.527 nan 0.000 0.365 232 F C -2.279 173.469 175.800 -0.087 0.000 1.196 232 F CA -3.259 54.702 58.000 -0.067 0.000 1.198 232 F CB 0.240 39.208 39.000 -0.054 0.000 1.454 232 F HN -0.255 7.908 8.300 -0.229 0.000 0.539 233 P HA 0.029 nan 4.420 nan 0.000 0.263 233 P C -1.962 175.349 177.300 0.018 0.000 1.195 233 P CA -0.993 62.090 63.100 -0.028 0.000 0.762 233 P CB 0.422 32.101 31.700 -0.035 0.000 0.799 234 P HA -0.220 nan 4.420 nan 0.000 0.215 234 P C 0.141 177.446 177.300 0.008 0.000 1.153 234 P CA 1.671 64.776 63.100 0.009 0.000 0.853 234 P CB 0.091 31.788 31.700 -0.003 0.000 0.788 235 D N -2.984 117.418 120.400 0.003 0.000 2.218 235 D HA -0.299 nan 4.640 nan 0.000 0.204 235 D C -0.177 176.132 176.300 0.014 0.000 0.976 235 D CA 0.998 55.002 54.000 0.007 0.000 0.853 235 D CB -0.542 40.262 40.800 0.007 0.000 0.939 235 D HN 0.115 8.482 8.370 -0.004 0.000 0.481 236 N N -1.967 116.744 118.700 0.017 0.000 2.806 236 N HA -0.189 nan 4.740 nan 0.000 0.248 236 N C -1.137 174.388 175.510 0.025 0.000 1.081 236 N CA 0.228 53.293 53.050 0.025 0.000 0.680 236 N CB -0.854 37.649 38.487 0.027 0.000 0.941 236 N HN 0.099 8.473 8.380 0.012 0.012 0.554 237 S N -0.821 114.895 115.700 0.027 0.000 2.481 237 S HA 0.085 nan 4.470 nan 0.000 0.267 237 S C -0.833 173.791 174.600 0.039 0.000 1.174 237 S CA -0.208 58.013 58.200 0.035 0.000 1.027 237 S CB 1.325 64.551 63.200 0.044 0.000 1.117 237 S HN -0.521 8.070 8.310 0.022 -0.268 0.495 238 A N 0.241 123.093 122.820 0.054 0.000 2.407 238 A HA 0.231 nan 4.320 nan 0.000 0.248 238 A C -1.626 176.010 177.584 0.087 0.000 1.082 238 A CA -1.351 50.722 52.037 0.061 0.000 0.785 238 A CB -0.737 18.302 19.000 0.064 0.000 1.020 238 A HN 0.143 8.328 8.150 0.058 0.000 0.489 239 P HA 0.024 nan 4.420 nan 0.000 0.272 239 P C -1.551 175.904 177.300 0.259 0.000 1.240 239 P CA -0.489 62.658 63.100 0.078 0.000 0.791 239 P CB 0.531 32.214 31.700 -0.029 0.000 0.978 240 Y N 0.103 120.417 120.300 0.023 0.000 2.309 240 Y HA -0.055 nan 4.550 nan 0.000 0.327 240 Y C 0.695 176.703 175.900 0.181 0.000 1.172 240 Y CA -0.468 57.710 58.100 0.131 0.000 1.280 240 Y CB 0.678 39.278 38.460 0.234 0.000 1.234 240 Y HN -0.070 8.372 8.280 0.271 0.000 0.512 241 G N 0.952 109.850 108.800 0.164 0.000 2.527 241 G HA2 0.030 nan 3.960 nan 0.000 0.248 241 G HA3 0.030 nan 3.960 nan 0.000 0.248 241 G C -2.524 172.343 174.900 -0.055 0.000 1.231 241 G CA -0.519 44.621 45.100 0.066 0.000 0.838 241 G HN 0.465 8.790 8.290 0.057 0.000 0.570 242 A N 1.935 124.634 122.820 -0.201 0.000 2.325 242 A HA 0.757 nan 4.320 nan 0.000 0.333 242 A C -1.013 176.458 177.584 -0.189 0.000 1.155 242 A CA -0.842 50.905 52.037 -0.483 0.000 0.814 242 A CB 1.807 20.470 19.000 -0.562 0.000 1.206 242 A HN 0.015 8.104 8.150 -0.101 0.000 0.482 243 R N 1.673 122.099 120.500 -0.123 0.000 2.535 243 R HA 0.209 nan 4.340 nan 0.000 0.274 243 R C -2.177 174.205 176.300 0.136 0.000 1.090 243 R CA -0.594 55.511 56.100 0.009 0.000 0.930 243 R CB 3.977 34.289 30.300 0.020 0.000 1.223 243 R HN 0.100 8.261 8.270 -0.181 0.000 0.441 244 Y N 2.339 122.644 120.300 0.008 0.000 2.294 244 Y HA 0.033 nan 4.550 nan 0.000 0.329 244 Y C -1.533 174.408 175.900 0.069 0.000 1.135 244 Y CA -0.238 57.901 58.100 0.065 0.000 1.213 244 Y CB 0.883 39.377 38.460 0.056 0.000 1.141 244 Y HN -0.239 8.134 8.280 0.154 0.000 0.446 245 V N 6.349 126.130 119.914 -0.221 0.000 2.446 245 V HA 0.078 nan 4.120 nan 0.000 0.244 245 V C 0.351 176.273 176.094 -0.286 0.000 1.039 245 V CA 1.573 63.771 62.300 -0.169 0.000 1.045 245 V CB 0.277 32.027 31.823 -0.122 0.000 0.681 245 V HN 0.663 9.182 8.190 -0.259 -0.484 0.459 246 G N -0.764 107.640 108.800 -0.660 0.000 2.140 246 G HA2 -0.351 nan 3.960 nan 0.000 0.211 246 G HA3 -0.351 nan 3.960 nan 0.000 0.211 246 G C -1.645 173.156 174.900 -0.165 0.000 1.013 246 G CA -0.018 44.760 45.100 -0.537 0.000 0.705 246 G HN -0.018 8.263 8.290 -0.797 -0.470 0.508 247 S N -1.640 113.961 115.700 -0.164 0.000 2.672 247 S HA 0.419 nan 4.470 nan 0.000 0.291 247 S C -0.253 174.272 174.600 -0.126 0.000 1.145 247 S CA -2.433 55.720 58.200 -0.078 0.000 1.013 247 S CB 2.182 65.345 63.200 -0.062 0.000 1.017 247 S HN -0.720 7.655 8.310 -0.244 -0.212 0.487 248 M N 7.853 127.395 119.600 -0.097 0.000 2.175 248 M HA -0.224 nan 4.480 nan 0.000 0.264 248 M C 0.726 176.818 176.300 -0.346 0.000 1.063 248 M CA 3.915 59.084 55.300 -0.218 0.000 1.119 248 M CB 0.234 32.759 32.600 -0.124 0.000 1.377 248 M HN 0.246 8.755 8.290 -0.048 -0.247 0.415 249 V N -1.911 117.839 119.914 -0.273 0.000 2.427 249 V HA -0.380 nan 4.120 nan 0.000 0.248 249 V C 1.465 177.382 176.094 -0.295 0.000 1.051 249 V CA 3.811 65.882 62.300 -0.382 0.000 1.048 249 V CB -1.107 30.552 31.823 -0.274 0.000 0.666 249 V HN -0.491 7.993 8.190 -0.179 -0.401 0.456 250 A N -0.605 122.110 122.820 -0.175 0.000 1.877 250 A HA -0.398 nan 4.320 nan 0.000 0.216 250 A C 1.768 179.295 177.584 -0.096 0.000 1.186 250 A CA 3.500 55.483 52.037 -0.090 0.000 0.620 250 A CB -0.827 18.131 19.000 -0.070 0.000 0.822 250 A HN -0.548 7.508 8.150 -0.158 0.000 0.443 251 D N -1.335 118.958 120.400 -0.178 0.000 2.097 251 D HA -0.235 nan 4.640 nan 0.000 0.195 251 D C 2.733 178.898 176.300 -0.225 0.000 0.989 251 D CA 3.749 57.657 54.000 -0.154 0.000 0.827 251 D CB -0.143 40.576 40.800 -0.136 0.000 0.966 251 D HN -0.309 7.933 8.370 -0.214 0.000 0.456 252 V N 0.188 119.835 119.914 -0.446 0.000 2.427 252 V HA -0.363 nan 4.120 nan 0.000 0.248 252 V C 1.774 177.761 176.094 -0.178 0.000 1.051 252 V CA 4.466 66.542 62.300 -0.373 0.000 1.048 252 V CB -0.693 30.826 31.823 -0.506 0.000 0.666 252 V HN -0.060 7.789 8.190 -0.568 0.000 0.456 253 H N 0.549 119.479 119.070 -0.233 0.000 2.353 253 H HA -0.320 nan 4.556 nan 0.000 0.300 253 H C 1.754 177.092 175.328 0.016 0.000 1.090 253 H CA 3.926 59.951 56.048 -0.038 0.000 1.327 253 H CB 0.108 29.876 29.762 0.010 0.000 1.383 253 H HN -0.118 8.068 8.280 -0.157 0.000 0.508 254 R N -1.740 118.743 120.500 -0.028 0.000 2.092 254 R HA -0.312 nan 4.340 nan 0.000 0.231 254 R C 2.268 178.577 176.300 0.015 0.000 1.119 254 R CA 3.595 59.688 56.100 -0.012 0.000 0.970 254 R CB -0.105 30.216 30.300 0.035 0.000 0.864 254 R HN 0.062 8.348 8.270 0.026 0.000 0.440 255 T N 2.423 116.983 114.554 0.011 0.000 2.746 255 T HA -0.246 nan 4.350 nan 0.000 0.267 255 T C 2.496 177.192 174.700 -0.006 0.000 1.039 255 T CA 4.559 66.683 62.100 0.039 0.000 1.142 255 T CB -0.641 68.268 68.868 0.069 0.000 0.866 255 T HN -0.113 8.055 8.240 -0.009 0.068 0.444 256 L N 1.301 122.492 121.223 -0.053 0.000 2.027 256 L HA -0.253 nan 4.340 nan 0.000 0.206 256 L C 1.174 177.990 176.870 -0.090 0.000 1.074 256 L CA 3.246 58.049 54.840 -0.061 0.000 0.745 256 L CB -0.091 41.942 42.059 -0.044 0.000 0.898 256 L HN -0.110 7.992 8.230 -0.074 0.083 0.433 257 V N -2.206 117.621 119.914 -0.146 0.000 2.488 257 V HA -0.279 nan 4.120 nan 0.000 0.246 257 V C 1.553 177.664 176.094 0.027 0.000 1.046 257 V CA 3.523 65.768 62.300 -0.091 0.000 1.053 257 V CB -0.173 31.550 31.823 -0.166 0.000 0.679 257 V HN -0.358 7.702 8.190 -0.217 0.000 0.458 258 Y N -2.803 117.442 120.300 -0.092 0.000 2.462 258 Y HA 0.096 nan 4.550 nan 0.000 0.253 258 Y C -0.567 175.303 175.900 -0.050 0.000 1.095 258 Y CA -0.118 57.944 58.100 -0.063 0.000 1.283 258 Y CB 3.461 41.887 38.460 -0.057 0.000 1.138 258 Y HN 0.026 8.350 8.280 0.073 0.000 0.522 259 G N -3.144 105.578 108.800 -0.130 0.000 2.661 259 G HA2 -0.362 nan 3.960 nan 0.000 0.685 259 G HA3 -0.362 nan 3.960 nan 0.000 0.685 259 G C -1.257 173.619 174.900 -0.040 0.000 1.298 259 G CA -0.564 44.464 45.100 -0.120 0.000 0.855 259 G HN -0.482 7.673 8.290 -0.042 0.110 0.560 260 G N -1.267 107.539 108.800 0.010 0.000 2.342 260 G HA2 -0.234 nan 3.960 nan 0.000 0.220 260 G HA3 -0.234 nan 3.960 nan 0.000 0.220 260 G C -2.777 172.231 174.900 0.181 0.000 1.243 260 G CA -0.352 44.810 45.100 0.104 0.000 1.083 260 G HN 0.118 8.411 8.290 0.005 0.000 0.500 261 I N -0.172 120.554 120.570 0.260 0.000 2.656 261 I HA 0.906 nan 4.170 nan 0.000 0.292 261 I C -2.970 173.325 176.117 0.298 0.000 1.144 261 I CA -2.237 59.217 61.300 0.257 0.000 1.038 261 I CB 3.630 41.799 38.000 0.281 0.000 1.244 261 I HN -0.322 8.064 8.210 0.293 0.000 0.420 262 F N 9.321 129.348 119.950 0.130 0.000 2.467 262 F HA 0.799 nan 4.527 nan 0.000 0.336 262 F C -2.729 173.142 175.800 0.118 0.000 1.123 262 F CA -2.360 55.724 58.000 0.140 0.000 0.964 262 F CB 3.689 42.758 39.000 0.116 0.000 1.136 262 F HN 0.524 9.014 8.300 0.316 0.000 0.447 263 M N 7.705 126.939 119.600 -0.610 0.000 2.326 263 M HA 0.415 nan 4.480 nan 0.000 0.306 263 M C -2.310 173.549 176.300 -0.737 0.000 1.054 263 M CA -0.635 54.361 55.300 -0.506 0.000 0.922 263 M CB 3.503 35.929 32.600 -0.290 0.000 1.632 263 M HN 0.552 8.477 8.290 -0.608 0.000 0.436 264 Y N 4.235 124.241 120.300 -0.491 0.000 2.628 264 Y HA 0.454 nan 4.550 nan 0.000 0.354 264 Y C -3.166 172.642 175.900 -0.153 0.000 1.061 264 Y CA -2.811 55.125 58.100 -0.273 0.000 1.251 264 Y CB 2.328 40.726 38.460 -0.104 0.000 1.098 264 Y HN 0.875 9.027 8.280 -0.213 0.000 0.626 265 P HA 0.227 nan 4.420 nan 0.000 0.297 265 P C -1.982 175.332 177.300 0.023 0.000 1.307 265 P CA -1.634 61.438 63.100 -0.047 0.000 0.773 265 P CB 1.697 33.304 31.700 -0.155 0.000 1.265 266 A N -1.332 121.507 122.820 0.031 0.000 2.539 266 A HA 0.126 nan 4.320 nan 0.000 0.306 266 A C -0.575 177.030 177.584 0.035 0.000 1.392 266 A CA -0.619 51.441 52.037 0.040 0.000 1.060 266 A CB -0.552 18.474 19.000 0.043 0.000 1.134 266 A HN 0.369 8.540 8.150 0.035 0.000 0.542 267 N N 4.251 122.950 118.700 -0.001 0.000 2.460 267 N HA 0.134 nan 4.740 nan 0.000 0.296 267 N C 0.168 175.669 175.510 -0.015 0.000 1.319 267 N CA -0.685 52.352 53.050 -0.023 0.000 0.945 267 N CB 0.666 39.019 38.487 -0.223 0.000 1.096 267 N HN -0.347 8.025 8.380 -0.014 0.000 0.538 268 K N -1.548 118.844 120.400 -0.014 0.000 3.129 268 K HA 0.108 nan 4.320 nan 0.000 0.241 268 K C 0.045 176.654 176.600 0.015 0.000 1.239 268 K CA -0.836 55.457 56.287 0.010 0.000 1.239 268 K CB -0.918 31.593 32.500 0.019 0.000 1.347 268 K HN -0.084 8.317 8.250 -0.026 -0.167 0.435 269 K N 0.305 120.709 120.400 0.007 0.000 2.811 269 K HA 0.138 nan 4.320 nan 0.000 0.217 269 K C -1.032 175.577 176.600 0.016 0.000 1.115 269 K CA -1.410 54.887 56.287 0.017 0.000 1.179 269 K CB -0.409 32.102 32.500 0.018 0.000 0.994 269 K HN -0.361 7.884 8.250 -0.008 0.001 0.464 270 S N -2.001 113.709 115.700 0.016 0.000 3.795 270 S HA -0.298 nan 4.470 nan 0.000 0.682 270 S C -1.135 173.476 174.600 0.018 0.000 1.792 270 S CA 1.205 59.415 58.200 0.016 0.000 1.892 270 S CB -2.205 61.003 63.200 0.014 0.000 0.343 270 S HN -0.265 7.929 8.310 0.016 0.126 1.341 271 P HA -0.071 nan 4.420 nan 0.000 0.242 271 P C -0.966 176.341 177.300 0.012 0.000 1.198 271 P CA 1.104 64.215 63.100 0.019 0.000 0.756 271 P CB -0.468 31.244 31.700 0.019 0.000 0.911 272 K N -3.775 116.630 120.400 0.009 0.000 2.076 272 K HA -0.136 nan 4.320 nan 0.000 0.204 272 K C 0.866 177.466 176.600 0.001 0.000 1.051 272 K CA 0.747 57.034 56.287 0.001 0.000 0.949 272 K CB 0.484 32.984 32.500 -0.000 0.000 0.726 272 K HN -0.593 7.533 8.250 0.012 0.131 0.443 273 G N -1.679 107.129 108.800 0.014 0.000 2.728 273 G HA2 -0.385 nan 3.960 nan 0.000 0.294 273 G HA3 -0.385 nan 3.960 nan 0.000 0.294 273 G C -1.383 173.507 174.900 -0.016 0.000 1.342 273 G CA -0.338 44.779 45.100 0.029 0.000 0.866 273 G HN -0.711 7.590 8.290 0.017 0.000 0.534 274 K N -0.308 120.041 120.400 -0.084 0.000 2.240 274 K HA 0.083 nan 4.320 nan 0.000 0.202 274 K C 0.708 177.179 176.600 -0.215 0.000 1.053 274 K CA 0.457 56.636 56.287 -0.179 0.000 0.973 274 K CB 0.899 33.202 32.500 -0.328 0.000 0.924 274 K HN 0.167 8.370 8.250 -0.078 0.000 0.477 275 L N -0.296 120.752 121.223 -0.292 0.000 2.485 275 L HA -0.172 nan 4.340 nan 0.000 0.275 275 L C -0.565 176.211 176.870 -0.157 0.000 1.207 275 L CA 0.245 54.963 54.840 -0.204 0.000 0.855 275 L CB 0.054 42.023 42.059 -0.149 0.000 1.114 275 L HN -0.134 7.883 8.230 -0.354 0.000 0.485 276 R N 0.915 121.290 120.500 -0.209 0.000 2.531 276 R HA 0.213 nan 4.340 nan 0.000 0.273 276 R C 0.494 176.620 176.300 -0.290 0.000 1.070 276 R CA -0.110 55.793 56.100 -0.327 0.000 1.112 276 R CB 0.487 30.344 30.300 -0.737 0.000 1.049 276 R HN -0.552 7.974 8.270 -0.194 -0.372 0.508 277 L N 3.225 124.305 121.223 -0.240 0.000 2.034 277 L HA -0.041 nan 4.340 nan 0.000 0.203 277 L C 0.930 177.733 176.870 -0.111 0.000 1.074 277 L CA 3.328 58.091 54.840 -0.128 0.000 0.748 277 L CB 0.287 42.304 42.059 -0.069 0.000 0.905 277 L HN 0.731 8.816 8.230 -0.242 0.000 0.439 278 L N -3.499 117.642 121.223 -0.137 0.000 2.093 278 L HA -0.319 nan 4.340 nan 0.000 0.208 278 L C 0.660 177.588 176.870 0.097 0.000 1.085 278 L CA 2.871 57.737 54.840 0.043 0.000 0.755 278 L CB 0.287 42.427 42.059 0.135 0.000 0.904 278 L HN -0.320 7.788 8.230 -0.205 0.000 0.435 279 Y N -10.635 109.692 120.300 0.045 0.000 2.660 279 Y HA 0.126 nan 4.550 nan 0.000 0.254 279 Y C -1.247 174.666 175.900 0.021 0.000 1.176 279 Y CA -1.968 56.149 58.100 0.029 0.000 1.195 279 Y CB -0.367 38.093 38.460 0.001 0.000 1.190 279 Y HN -0.455 7.471 8.280 -0.590 0.000 0.535 280 E N -1.468 118.741 120.200 0.015 0.000 3.823 280 E HA 0.075 nan 4.350 nan 0.000 0.225 280 E C 1.120 177.714 176.600 -0.011 0.000 1.257 280 E CA 1.119 57.527 56.400 0.014 0.000 1.684 280 E CB 2.020 31.707 29.700 -0.022 0.000 1.550 280 E HN -0.653 7.663 8.360 -0.074 0.000 0.709 281 C N 1.417 120.700 119.300 -0.029 0.000 2.462 281 C HA -0.266 nan 4.460 nan 0.000 0.278 281 C C 1.718 176.721 174.990 0.022 0.000 1.253 281 C CA 5.188 64.210 59.018 0.006 0.000 1.713 281 C CB -0.950 26.790 27.740 -0.001 0.000 2.049 281 C HN 0.415 8.601 8.230 -0.074 0.000 0.477 282 N N -0.259 118.454 118.700 0.022 0.000 2.069 282 N HA -0.171 nan 4.740 nan 0.000 0.191 282 N C -1.002 174.534 175.510 0.045 0.000 1.031 282 N CA 4.900 57.980 53.050 0.050 0.000 0.852 282 N CB -1.566 36.965 38.487 0.072 0.000 1.018 282 N HN 0.011 8.393 8.380 0.003 0.000 0.423 283 P HA -0.276 nan 4.420 nan 0.000 0.215 283 P C 1.318 178.643 177.300 0.042 0.000 1.157 283 P CA 3.088 66.170 63.100 -0.030 0.000 0.874 283 P CB -0.212 31.441 31.700 -0.080 0.000 0.790 284 M N -3.660 115.957 119.600 0.029 0.000 2.132 284 M HA -0.265 nan 4.480 nan 0.000 0.263 284 M C 2.087 178.424 176.300 0.061 0.000 1.065 284 M CA 1.753 57.069 55.300 0.028 0.000 1.122 284 M CB -1.246 31.328 32.600 -0.042 0.000 1.365 284 M HN -0.819 7.477 8.290 0.010 0.000 0.411 285 A N -0.056 122.806 122.820 0.069 0.000 1.883 285 A HA -0.317 nan 4.320 nan 0.000 0.217 285 A C 1.667 179.302 177.584 0.084 0.000 1.186 285 A CA 3.271 55.351 52.037 0.071 0.000 0.624 285 A CB -1.121 17.922 19.000 0.071 0.000 0.822 285 A HN 0.203 8.390 8.150 0.061 0.000 0.444 286 Y N -1.208 119.091 120.300 -0.002 0.000 2.224 286 Y HA -0.482 nan 4.550 nan 0.000 0.289 286 Y C 2.103 178.000 175.900 -0.005 0.000 1.146 286 Y CA 4.330 62.427 58.100 -0.006 0.000 1.182 286 Y CB 0.251 38.696 38.460 -0.024 0.000 0.983 286 Y HN -0.235 8.176 8.280 0.218 0.000 0.524 287 V N 0.243 120.251 119.914 0.157 0.000 2.307 287 V HA -0.535 nan 4.120 nan 0.000 0.245 287 V C 2.102 178.203 176.094 0.013 0.000 1.045 287 V CA 4.776 67.131 62.300 0.092 0.000 1.024 287 V CB -0.829 31.086 31.823 0.152 0.000 0.651 287 V HN -0.124 8.183 8.190 0.195 0.000 0.449 288 M N -1.064 118.549 119.600 0.022 0.000 2.065 288 M HA -0.473 nan 4.480 nan 0.000 0.259 288 M C 2.634 178.911 176.300 -0.038 0.000 1.071 288 M CA 2.527 57.829 55.300 0.002 0.000 1.109 288 M CB -1.397 31.214 32.600 0.018 0.000 1.313 288 M HN 0.266 8.519 8.290 0.047 0.066 0.408 289 E N -1.385 118.775 120.200 -0.067 0.000 2.160 289 E HA -0.340 nan 4.350 nan 0.000 0.195 289 E C 3.073 179.582 176.600 -0.152 0.000 0.991 289 E CA 2.947 59.284 56.400 -0.105 0.000 0.810 289 E CB -0.301 29.325 29.700 -0.124 0.000 0.742 289 E HN 0.236 8.566 8.360 -0.050 0.000 0.466 290 K N -1.945 118.328 120.400 -0.212 0.000 2.296 290 K HA -0.117 nan 4.320 nan 0.000 0.200 290 K C 1.386 177.930 176.600 -0.093 0.000 1.048 290 K CA 1.148 57.322 56.287 -0.187 0.000 0.966 290 K CB -0.261 32.098 32.500 -0.234 0.000 0.754 290 K HN -0.203 7.818 8.250 -0.237 0.087 0.466 291 A N -4.393 118.386 122.820 -0.067 0.000 2.238 291 A HA 0.064 nan 4.320 nan 0.000 0.208 291 A C -0.371 177.190 177.584 -0.039 0.000 1.177 291 A CA -0.106 51.907 52.037 -0.041 0.000 0.804 291 A CB 0.284 19.270 19.000 -0.024 0.000 0.823 291 A HN -0.061 7.934 8.150 -0.069 0.113 0.482 292 G N -2.870 105.901 108.800 -0.047 0.000 2.289 292 G HA2 -0.405 nan 3.960 nan 0.000 0.280 292 G HA3 -0.405 nan 3.960 nan 0.000 0.280 292 G C -0.827 174.057 174.900 -0.027 0.000 1.089 292 G CA -0.058 45.020 45.100 -0.038 0.000 0.939 292 G HN -0.433 7.613 8.290 -0.063 0.206 0.499 293 G N -1.648 107.136 108.800 -0.026 0.000 3.140 293 G HA2 0.975 nan 3.960 nan 0.000 0.271 293 G HA3 0.975 nan 3.960 nan 0.000 0.271 293 G C -1.946 172.947 174.900 -0.013 0.000 1.370 293 G CA -1.442 43.651 45.100 -0.011 0.000 1.014 293 G HN -0.309 7.877 8.290 -0.036 0.083 0.541 294 L N -1.597 119.625 121.223 -0.002 0.000 2.371 294 L HA 0.353 nan 4.340 nan 0.000 0.262 294 L C -1.968 174.904 176.870 0.004 0.000 1.006 294 L CA -0.873 53.963 54.840 -0.007 0.000 0.818 294 L CB 4.233 46.285 42.059 -0.013 0.000 1.354 294 L HN -0.003 8.232 8.230 0.009 0.000 0.415 295 A N -0.527 122.293 122.820 0.000 0.000 2.408 295 A HA 0.725 nan 4.320 nan 0.000 0.295 295 A C -2.108 175.471 177.584 -0.008 0.000 1.040 295 A CA -0.573 51.471 52.037 0.012 0.000 0.707 295 A CB 2.591 21.609 19.000 0.031 0.000 1.235 295 A HN 0.024 8.169 8.150 -0.008 0.000 0.418 296 T N 4.294 118.833 114.554 -0.025 0.000 2.868 296 T HA 0.567 nan 4.350 nan 0.000 0.306 296 T C -0.205 174.445 174.700 -0.083 0.000 1.224 296 T CA -1.249 60.812 62.100 -0.064 0.000 1.012 296 T CB 3.171 71.980 68.868 -0.098 0.000 1.221 296 T HN 0.596 8.827 8.240 -0.014 0.000 0.499 297 T N 4.328 118.818 114.554 -0.106 0.000 3.043 297 T HA 0.193 nan 4.350 nan 0.000 0.263 297 T C 0.734 175.283 174.700 -0.251 0.000 1.094 297 T CA 1.212 63.238 62.100 -0.123 0.000 1.127 297 T CB 0.354 69.164 68.868 -0.096 0.000 0.905 297 T HN 0.401 8.585 8.240 -0.094 0.000 0.490 298 G N -0.225 108.364 108.800 -0.352 0.000 2.278 298 G HA2 -0.283 nan 3.960 nan 0.000 0.210 298 G HA3 -0.283 nan 3.960 nan 0.000 0.210 298 G C -0.926 173.672 174.900 -0.503 0.000 1.000 298 G CA 0.834 45.502 45.100 -0.721 0.000 0.635 298 G HN 0.048 8.128 8.290 -0.253 0.058 0.495 299 K N -0.333 119.902 120.400 -0.275 0.000 2.313 299 K HA 0.133 nan 4.320 nan 0.000 0.215 299 K C -0.874 175.664 176.600 -0.103 0.000 1.109 299 K CA 0.676 56.871 56.287 -0.154 0.000 0.895 299 K CB 1.018 33.458 32.500 -0.100 0.000 1.234 299 K HN 0.148 8.179 8.250 -0.234 0.079 0.463 300 E N -0.666 119.483 120.200 -0.085 0.000 2.232 300 E HA 0.173 nan 4.350 nan 0.000 0.265 300 E C -1.812 174.755 176.600 -0.054 0.000 1.001 300 E CA -1.689 54.678 56.400 -0.055 0.000 0.870 300 E CB 0.934 30.612 29.700 -0.036 0.000 1.175 300 E HN -0.488 7.818 8.360 -0.090 0.000 0.407 301 A N -0.315 122.485 122.820 -0.034 0.000 2.440 301 A HA 0.138 nan 4.320 nan 0.000 0.251 301 A C 1.246 178.825 177.584 -0.009 0.000 1.089 301 A CA 0.430 52.453 52.037 -0.022 0.000 0.779 301 A CB 0.529 19.523 19.000 -0.010 0.000 1.022 301 A HN 0.371 8.505 8.150 -0.027 0.000 0.492 302 V N 4.115 124.029 119.914 -0.000 0.000 2.407 302 V HA -0.361 nan 4.120 nan 0.000 0.248 302 V C 1.654 177.769 176.094 0.034 0.000 1.055 302 V CA 3.983 66.291 62.300 0.013 0.000 1.049 302 V CB -0.475 31.362 31.823 0.023 0.000 0.662 302 V HN 0.112 8.302 8.190 -0.000 0.000 0.455 303 L N -3.486 117.766 121.223 0.049 0.000 2.549 303 L HA -0.296 nan 4.340 nan 0.000 0.229 303 L C 0.833 177.743 176.870 0.067 0.000 1.158 303 L CA 2.202 57.089 54.840 0.079 0.000 0.842 303 L CB -0.965 41.153 42.059 0.099 0.000 0.952 303 L HN -0.068 8.165 8.230 0.039 0.020 0.452 304 D N -2.290 118.133 120.400 0.038 0.000 2.369 304 D HA 0.044 nan 4.640 nan 0.000 0.211 304 D C 0.033 176.344 176.300 0.017 0.000 1.077 304 D CA 0.645 54.662 54.000 0.029 0.000 0.842 304 D CB 0.604 41.413 40.800 0.016 0.000 0.947 304 D HN -0.616 7.709 8.370 0.027 0.060 0.509 305 I N 1.888 122.468 120.570 0.016 0.000 2.556 305 I HA -0.223 nan 4.170 nan 0.000 0.284 305 I C -0.952 175.167 176.117 0.003 0.000 1.114 305 I CA 0.890 62.193 61.300 0.005 0.000 1.418 305 I CB 0.463 38.463 38.000 0.001 0.000 1.394 305 I HN -0.752 7.420 8.210 0.024 0.051 0.552 306 V N 7.775 127.684 119.914 -0.007 0.000 2.406 306 V HA 0.144 nan 4.120 nan 0.000 0.272 306 V C -1.638 174.442 176.094 -0.025 0.000 1.043 306 V CA -3.279 59.010 62.300 -0.019 0.000 0.915 306 V CB -0.071 31.740 31.823 -0.021 0.000 0.988 306 V HN 0.189 8.374 8.190 -0.008 0.000 0.466 307 P HA 0.153 nan 4.420 nan 0.000 0.275 307 P C -1.246 176.032 177.300 -0.037 0.000 1.227 307 P CA -0.375 62.705 63.100 -0.034 0.000 0.781 307 P CB 0.949 32.626 31.700 -0.039 0.000 0.906 308 T N 2.767 117.303 114.554 -0.030 0.000 3.010 308 T HA 0.003 nan 4.350 nan 0.000 0.252 308 T C -0.348 174.334 174.700 -0.031 0.000 1.047 308 T CA 1.491 63.575 62.100 -0.027 0.000 1.140 308 T CB 0.489 69.347 68.868 -0.018 0.000 0.885 308 T HN 0.581 9.146 8.240 -0.026 -0.340 0.464 309 D N -0.325 120.055 120.400 -0.033 0.000 2.645 309 D HA 0.215 nan 4.640 nan 0.000 0.228 309 D C 0.522 176.786 176.300 -0.061 0.000 1.148 309 D CA -1.560 52.415 54.000 -0.042 0.000 0.860 309 D CB 2.130 42.919 40.800 -0.018 0.000 1.548 309 D HN -0.629 7.977 8.370 -0.031 -0.254 0.460 310 I N -3.665 116.836 120.570 -0.115 0.000 2.353 310 I HA 0.006 nan 4.170 nan 0.000 0.248 310 I C 0.677 176.744 176.117 -0.083 0.000 1.119 310 I CA 2.426 63.648 61.300 -0.130 0.000 1.417 310 I CB 0.230 38.095 38.000 -0.226 0.000 1.078 310 I HN 0.420 8.545 8.210 -0.141 0.000 0.421 311 H N -2.600 116.501 119.070 0.053 0.000 2.533 311 H HA 0.108 nan 4.556 nan 0.000 0.271 311 H C -0.571 174.722 175.328 -0.057 0.000 1.000 311 H CA -1.713 54.357 56.048 0.036 0.000 1.149 311 H CB -0.902 28.912 29.762 0.087 0.000 1.375 311 H HN -0.669 7.964 8.280 -0.126 -0.428 0.582 312 Q N 0.970 120.780 119.800 0.016 0.000 2.333 312 Q HA -0.223 nan 4.340 nan 0.000 0.299 312 Q C -0.502 175.461 176.000 -0.063 0.000 1.067 312 Q CA 0.965 56.757 55.803 -0.019 0.000 0.943 312 Q CB 0.781 29.502 28.738 -0.029 0.000 1.233 312 Q HN -0.817 7.266 8.270 -0.002 0.186 0.401 313 R N 3.411 123.883 120.500 -0.047 0.000 2.608 313 R HA 0.639 nan 4.340 nan 0.000 0.255 313 R C -1.183 175.087 176.300 -0.051 0.000 1.086 313 R CA -0.881 55.180 56.100 -0.065 0.000 1.125 313 R CB 1.420 31.691 30.300 -0.047 0.000 1.193 313 R HN 0.200 8.454 8.270 -0.027 0.000 0.553 314 A N -0.548 122.243 122.820 -0.049 0.000 2.583 314 A HA 0.379 nan 4.320 nan 0.000 0.298 314 A C -3.832 173.745 177.584 -0.012 0.000 1.055 314 A CA -1.512 50.509 52.037 -0.028 0.000 0.714 314 A CB 2.009 20.992 19.000 -0.028 0.000 1.277 314 A HN 0.538 8.650 8.150 -0.063 0.000 0.406 315 P HA 0.305 nan 4.420 nan 0.000 0.272 315 P C -1.796 175.522 177.300 0.031 0.000 1.240 315 P CA -0.682 62.438 63.100 0.033 0.000 0.791 315 P CB 0.651 32.360 31.700 0.014 0.000 0.978 316 I N -0.806 119.799 120.570 0.059 0.000 2.787 316 I HA 0.433 nan 4.170 nan 0.000 0.294 316 I C -2.336 173.806 176.117 0.041 0.000 1.365 316 I CA -0.738 60.600 61.300 0.064 0.000 1.029 316 I CB 3.718 41.799 38.000 0.134 0.000 1.313 316 I HN -0.037 8.221 8.210 0.080 0.000 0.431 317 I N 6.218 126.799 120.570 0.019 0.000 2.619 317 I HA 0.861 nan 4.170 nan 0.000 0.292 317 I C -2.206 173.946 176.117 0.059 0.000 1.100 317 I CA -0.947 60.352 61.300 -0.001 0.000 1.043 317 I CB 3.404 41.358 38.000 -0.078 0.000 1.239 317 I HN 0.606 8.822 8.210 0.010 0.000 0.420 318 L N 0.786 122.085 121.223 0.127 0.000 2.540 318 L HA 0.936 nan 4.340 nan 0.000 0.256 318 L C -1.693 175.254 176.870 0.128 0.000 1.001 318 L CA -1.333 53.579 54.840 0.121 0.000 0.843 318 L CB 2.949 45.099 42.059 0.152 0.000 1.436 318 L HN 0.671 8.999 8.230 0.164 0.000 0.410 319 G N -2.061 106.789 108.800 0.083 0.000 2.356 319 G HA2 -0.046 nan 3.960 nan 0.000 0.266 319 G HA3 -0.046 nan 3.960 nan 0.000 0.266 319 G C -2.149 172.782 174.900 0.052 0.000 1.312 319 G CA 0.690 45.841 45.100 0.085 0.000 0.922 319 G HN 0.013 8.337 8.290 0.057 0.000 0.480 320 S N 1.548 117.282 115.700 0.056 0.000 2.549 320 S HA 0.283 nan 4.470 nan 0.000 0.286 320 S C -0.796 173.825 174.600 0.036 0.000 1.314 320 S CA -0.906 57.314 58.200 0.035 0.000 1.062 320 S CB -1.173 62.048 63.200 0.035 0.000 0.865 320 S HN 0.010 8.368 8.310 0.080 0.000 0.498 321 P HA -0.375 nan 4.420 nan 0.000 0.218 321 P C 1.562 178.875 177.300 0.022 0.000 1.165 321 P CA 3.046 66.154 63.100 0.013 0.000 0.922 321 P CB 0.205 31.908 31.700 0.005 0.000 0.794 322 E N -3.243 116.978 120.200 0.035 0.000 2.051 322 E HA -0.418 nan 4.350 nan 0.000 0.192 322 E C 2.280 178.923 176.600 0.072 0.000 0.991 322 E CA 3.883 60.312 56.400 0.049 0.000 0.799 322 E CB -0.600 29.135 29.700 0.058 0.000 0.748 322 E HN -0.059 8.321 8.360 0.034 0.000 0.449 323 D N -0.573 119.892 120.400 0.109 0.000 2.123 323 D HA -0.238 nan 4.640 nan 0.000 0.196 323 D C 2.530 178.853 176.300 0.038 0.000 0.992 323 D CA 3.430 57.526 54.000 0.160 0.000 0.833 323 D CB -0.401 40.543 40.800 0.241 0.000 0.954 323 D HN -0.526 7.908 8.370 0.105 0.000 0.455 324 V N -0.324 119.592 119.914 0.005 0.000 2.307 324 V HA -0.365 nan 4.120 nan 0.000 0.245 324 V C 2.233 178.286 176.094 -0.068 0.000 1.045 324 V CA 4.410 66.674 62.300 -0.060 0.000 1.024 324 V CB -0.798 31.008 31.823 -0.028 0.000 0.651 324 V HN -0.157 8.054 8.190 0.034 0.000 0.449 325 T N 2.284 116.824 114.554 -0.024 0.000 2.665 325 T HA -0.468 nan 4.350 nan 0.000 0.268 325 T C 1.403 176.097 174.700 -0.009 0.000 1.035 325 T CA 5.168 67.259 62.100 -0.015 0.000 1.151 325 T CB -0.693 68.177 68.868 0.003 0.000 0.862 325 T HN 0.168 8.404 8.240 -0.007 0.000 0.438 326 E N 1.532 121.739 120.200 0.011 0.000 2.070 326 E HA -0.383 nan 4.350 nan 0.000 0.197 326 E C 2.017 178.620 176.600 0.005 0.000 1.004 326 E CA 3.199 59.628 56.400 0.048 0.000 0.805 326 E CB 0.024 29.808 29.700 0.140 0.000 0.744 326 E HN -0.130 8.244 8.360 0.024 0.000 0.451 327 L N -0.593 120.520 121.223 -0.183 0.000 2.156 327 L HA -0.206 nan 4.340 nan 0.000 0.208 327 L C 1.655 178.525 176.870 0.001 0.000 1.095 327 L CA 2.655 57.334 54.840 -0.267 0.000 0.770 327 L CB -0.199 41.459 42.059 -0.668 0.000 0.914 327 L HN -0.635 7.453 8.230 -0.237 0.000 0.439 328 L N -1.181 120.032 121.223 -0.017 0.000 2.093 328 L HA -0.523 nan 4.340 nan 0.000 0.208 328 L C 2.114 179.031 176.870 0.079 0.000 1.085 328 L CA 3.606 58.461 54.840 0.024 0.000 0.755 328 L CB -0.587 41.449 42.059 -0.038 0.000 0.904 328 L HN 0.025 8.129 8.230 -0.066 0.086 0.435 329 E N -0.213 120.018 120.200 0.052 0.000 2.077 329 E HA -0.395 nan 4.350 nan 0.000 0.193 329 E C 2.654 179.303 176.600 0.080 0.000 0.989 329 E CA 3.333 59.765 56.400 0.053 0.000 0.800 329 E CB -0.169 29.553 29.700 0.037 0.000 0.746 329 E HN -0.140 8.237 8.360 0.029 0.000 0.452 330 I N -0.258 120.373 120.570 0.102 0.000 2.315 330 I HA -0.502 nan 4.170 nan 0.000 0.248 330 I C 1.868 178.104 176.117 0.198 0.000 1.117 330 I CA 3.992 65.368 61.300 0.127 0.000 1.404 330 I CB -0.151 37.921 38.000 0.120 0.000 1.071 330 I HN -0.615 7.573 8.210 0.089 0.075 0.419 331 Y N -0.434 119.911 120.300 0.074 0.000 2.165 331 Y HA -0.581 nan 4.550 nan 0.000 0.286 331 Y C 2.629 178.588 175.900 0.099 0.000 1.155 331 Y CA 4.637 62.783 58.100 0.077 0.000 1.164 331 Y CB -0.434 38.023 38.460 -0.005 0.000 0.978 331 Y HN -0.090 8.381 8.280 0.318 0.000 0.513 332 Q N -1.312 118.616 119.800 0.213 0.000 2.135 332 Q HA -0.341 nan 4.340 nan 0.000 0.204 332 Q C 1.988 178.019 176.000 0.052 0.000 0.981 332 Q CA 2.457 58.325 55.803 0.109 0.000 0.856 332 Q CB -0.548 28.228 28.738 0.063 0.000 0.902 332 Q HN -0.277 8.045 8.270 0.209 0.073 0.425 333 K N -2.446 117.955 120.400 0.001 0.000 2.515 333 K HA -0.185 nan 4.320 nan 0.000 0.196 333 K C 1.231 177.680 176.600 -0.252 0.000 1.038 333 K CA 1.048 57.248 56.287 -0.145 0.000 0.967 333 K CB 0.131 32.492 32.500 -0.231 0.000 0.780 333 K HN -0.744 7.528 8.250 0.036 0.000 0.483 334 H N -0.693 118.374 119.070 -0.005 0.000 2.474 334 H HA 0.146 nan 4.556 nan 0.000 0.250 334 H C -1.829 173.504 175.328 0.007 0.000 1.307 334 H CA -0.746 55.292 56.048 -0.017 0.000 1.058 334 H CB -0.450 29.277 29.762 -0.059 0.000 1.693 334 H HN -0.276 7.918 8.280 0.144 0.172 0.552 335 A N 0.000 122.863 122.820 0.072 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.072 52.037 0.059 0.000 0.836 335 A CB 0.000 19.032 19.000 0.054 0.000 0.831 335 A HN 0.000 8.103 8.150 0.020 0.059 0.486