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 3iv2_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRSVDWREKG YVTPVKNQGQ cGSAWAFSAT GALEGQMFRK TGRLISLSEQ DATA SEQUENCE NLVDcSGPQG NEGcNGGLMD YAFQYVQDNG GLDSEESYPY EATEEScKYN DATA SEQUENCE PKYSVANDTG FVDIPKQEKA LMKAVATVGP ISVAIDAGHE SFLFYKEGIY DATA SEQUENCE FEPDcSSEDM DHGVLVVGYG FESTESDNNK YWLVKNSWGE EWGMGGYVKM DATA SEQUENCE AKDRRNHcGI ASAASYPTV 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.340 177.300 0.067 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.659 31.700 -0.069 0.000 0.726 3 R N -0.485 120.042 120.500 0.044 0.000 2.189 3 R HA 0.332 4.653 4.340 -0.033 0.000 0.203 3 R C 0.191 176.564 176.300 0.122 0.000 1.012 3 R CA 0.578 56.745 56.100 0.112 0.000 1.015 3 R CB 0.265 30.589 30.300 0.040 0.000 0.938 3 R HN 0.451 nan 8.270 nan 0.000 0.472 4 S N -0.170 115.494 115.700 -0.060 0.000 2.482 4 S HA 0.505 4.955 4.470 -0.033 0.000 0.303 4 S C -1.073 173.204 174.600 -0.538 0.000 1.091 4 S CA -0.656 57.364 58.200 -0.300 0.000 1.057 4 S CB 2.666 65.745 63.200 -0.202 0.000 1.031 4 S HN -0.146 nan 8.310 nan 0.000 0.485 5 V N 2.618 122.005 119.914 -0.878 0.000 2.709 5 V HA 0.582 4.683 4.120 -0.033 0.000 0.308 5 V C -1.210 174.504 176.094 -0.633 0.000 1.062 5 V CA -0.629 61.178 62.300 -0.821 0.000 0.901 5 V CB 2.153 33.397 31.823 -0.966 0.000 1.003 5 V HN 0.872 nan 8.190 nan 0.000 0.425 6 D N 2.672 122.714 120.400 -0.597 0.000 2.323 6 D HA 0.257 4.877 4.640 -0.033 0.000 0.242 6 D C -0.018 176.089 176.300 -0.321 0.000 1.347 6 D CA -0.410 53.380 54.000 -0.350 0.000 0.988 6 D CB 0.934 41.603 40.800 -0.217 0.000 1.314 6 D HN 0.474 nan 8.370 nan 0.000 0.564 7 W N 2.435 123.668 121.300 -0.113 0.000 2.595 7 W HA 0.082 4.723 4.660 -0.033 0.000 0.257 7 W C 2.197 178.701 176.519 -0.024 0.000 1.267 7 W CA -0.130 57.117 57.345 -0.164 0.000 1.300 7 W CB 0.260 29.590 29.460 -0.215 0.000 1.120 7 W HN 0.260 nan 8.180 nan 0.000 0.618 8 R N 0.616 121.222 120.500 0.176 0.000 2.083 8 R HA -0.170 4.150 4.340 -0.033 0.000 0.237 8 R C 1.743 178.082 176.300 0.065 0.000 1.137 8 R CA 1.717 57.882 56.100 0.109 0.000 0.951 8 R CB -0.552 29.758 30.300 0.017 0.000 0.851 8 R HN 0.304 nan 8.270 nan 0.000 0.434 9 E N 0.342 120.550 120.200 0.015 0.000 2.265 9 E HA -0.138 4.192 4.350 -0.033 0.000 0.196 9 E C 1.403 178.039 176.600 0.060 0.000 0.996 9 E CA 0.782 57.183 56.400 0.002 0.000 0.832 9 E CB 0.195 29.864 29.700 -0.052 0.000 0.756 9 E HN 0.236 nan 8.360 nan 0.000 0.491 10 K N -0.876 119.606 120.400 0.138 0.000 2.393 10 K HA 0.092 4.392 4.320 -0.033 0.000 0.193 10 K C 1.113 177.961 176.600 0.414 0.000 1.026 10 K CA 0.734 57.197 56.287 0.295 0.000 1.064 10 K CB 1.373 34.088 32.500 0.358 0.000 0.833 10 K HN 0.223 nan 8.250 nan 0.000 0.521 11 G N 0.971 109.887 108.800 0.194 0.000 2.168 11 G HA2 -0.255 3.686 3.960 -0.033 0.000 0.197 11 G HA3 -0.255 3.686 3.960 -0.033 0.000 0.197 11 G C 0.423 174.946 174.900 -0.629 0.000 0.997 11 G CA -0.298 44.665 45.100 -0.228 0.000 0.658 11 G HN 0.215 nan 8.290 nan 0.000 0.513 12 Y N 0.135 120.266 120.300 -0.281 0.000 2.519 12 Y HA 0.400 4.930 4.550 -0.033 0.000 0.287 12 Y C 1.414 177.244 175.900 -0.115 0.000 1.128 12 Y CA 0.712 58.707 58.100 -0.174 0.000 1.282 12 Y CB 0.678 39.197 38.460 0.098 0.000 1.027 12 Y HN 0.179 nan 8.280 nan 0.000 0.551 13 V N 0.880 120.834 119.914 0.067 0.000 2.444 13 V HA 0.263 4.364 4.120 -0.033 0.000 0.294 13 V C 0.184 176.316 176.094 0.063 0.000 1.022 13 V CA -1.199 61.169 62.300 0.113 0.000 0.850 13 V CB 1.302 33.250 31.823 0.209 0.000 0.992 13 V HN 0.181 nan 8.190 nan 0.000 0.426 14 T N 3.923 118.512 114.554 0.059 0.000 2.766 14 T HA 0.445 4.775 4.350 -0.033 0.000 0.295 14 T C -2.347 172.408 174.700 0.093 0.000 1.024 14 T CA -1.295 60.837 62.100 0.053 0.000 1.018 14 T CB 0.715 69.611 68.868 0.046 0.000 1.002 14 T HN 0.436 nan 8.240 nan 0.000 0.532 15 P HA 0.257 nan 4.420 nan 0.000 0.272 15 P C -0.472 176.885 177.300 0.096 0.000 1.240 15 P CA -0.655 62.509 63.100 0.106 0.000 0.791 15 P CB 0.248 31.997 31.700 0.081 0.000 0.978 16 V N 2.192 122.168 119.914 0.103 0.000 2.599 16 V HA -0.013 4.087 4.120 -0.033 0.000 0.300 16 V C 0.809 176.922 176.094 0.032 0.000 1.034 16 V CA 0.734 63.060 62.300 0.043 0.000 1.115 16 V CB -0.491 31.362 31.823 0.051 0.000 0.934 16 V HN 0.482 nan 8.190 nan 0.000 0.485 17 K N 3.313 123.709 120.400 -0.007 0.000 2.245 17 K HA 0.495 4.795 4.320 -0.033 0.000 0.234 17 K C -0.371 176.123 176.600 -0.177 0.000 1.021 17 K CA -0.978 55.292 56.287 -0.028 0.000 0.898 17 K CB 0.983 33.543 32.500 0.100 0.000 1.163 17 K HN 0.562 nan 8.250 nan 0.000 0.459 18 N N 1.648 120.212 118.700 -0.227 0.000 2.461 18 N HA 0.015 4.736 4.740 -0.033 0.000 0.284 18 N C -0.012 175.246 175.510 -0.420 0.000 1.049 18 N CA -0.246 52.657 53.050 -0.245 0.000 0.889 18 N CB 1.600 40.057 38.487 -0.049 0.000 1.365 18 N HN 0.684 nan 8.380 nan 0.000 0.499 19 Q N 2.668 122.106 119.800 -0.604 0.000 2.435 19 Q HA 0.157 4.477 4.340 -0.033 0.000 0.207 19 Q C 0.915 176.958 176.000 0.072 0.000 0.956 19 Q CA 0.708 56.185 55.803 -0.544 0.000 0.917 19 Q CB -0.000 28.418 28.738 -0.532 0.000 0.997 19 Q HN 0.720 nan 8.270 nan 0.000 0.497 20 G N 1.489 110.302 108.800 0.022 0.000 2.547 20 G HA2 -0.316 3.624 3.960 -0.033 0.000 0.271 20 G HA3 -0.316 3.624 3.960 -0.033 0.000 0.271 20 G C 0.104 175.001 174.900 -0.006 0.000 1.209 20 G CA 0.243 45.367 45.100 0.040 0.000 0.959 20 G HN 0.347 nan 8.290 nan 0.000 0.563 21 Q N -0.376 119.427 119.800 0.005 0.000 2.247 21 Q HA 0.247 4.568 4.340 -0.033 0.000 0.205 21 Q C 0.933 176.948 176.000 0.025 0.000 0.896 21 Q CA 0.541 56.334 55.803 -0.016 0.000 0.950 21 Q CB -0.121 28.602 28.738 -0.026 0.000 1.054 21 Q HN 0.761 nan 8.270 nan 0.000 0.482 22 c N -0.036 118.609 118.600 0.076 0.000 2.319 22 c HA 0.712 5.262 4.570 -0.033 0.000 0.335 22 c C 1.363 175.539 174.090 0.142 0.000 1.274 22 c CA -0.600 55.796 56.329 0.112 0.000 1.806 22 c CB 0.451 43.045 42.510 0.140 0.000 2.329 22 c HN 0.574 nan 8.230 nan 0.000 0.524 23 G N 4.365 113.254 108.800 0.149 0.000 3.197 23 G HA2 0.288 4.228 3.960 -0.033 0.000 0.257 23 G HA3 0.288 4.228 3.960 -0.033 0.000 0.257 23 G C 0.756 175.806 174.900 0.250 0.000 0.835 23 G CA 0.400 45.612 45.100 0.187 0.000 2.001 23 G HN 1.236 nan 8.290 nan 0.000 0.625 24 S N -0.963 114.822 115.700 0.141 0.000 2.754 24 S HA 0.451 4.901 4.470 -0.033 0.000 0.247 24 S C 1.910 176.353 174.600 -0.263 0.000 1.031 24 S CA 0.421 58.522 58.200 -0.165 0.000 1.014 24 S CB 1.023 64.183 63.200 -0.066 0.000 0.918 24 S HN 0.480 nan 8.310 nan 0.000 0.519 25 A N 3.077 125.884 122.820 -0.023 0.000 1.948 25 A HA -0.112 4.188 4.320 -0.033 0.000 0.220 25 A C 1.981 179.483 177.584 -0.136 0.000 1.177 25 A CA 1.639 53.621 52.037 -0.093 0.000 0.636 25 A CB -1.490 17.360 19.000 -0.251 0.000 0.815 25 A HN 0.961 nan 8.150 nan 0.000 0.449 26 W N -0.726 120.524 121.300 -0.085 0.000 2.308 26 W HA -0.174 4.467 4.660 -0.032 0.000 0.301 26 W C 1.920 178.340 176.519 -0.166 0.000 1.220 26 W CA 1.474 58.726 57.345 -0.155 0.000 1.240 26 W CB -1.250 28.119 29.460 -0.152 0.000 1.142 26 W HN 0.406 nan 8.180 nan 0.000 0.521 27 A N 0.579 122.823 122.820 -0.960 0.000 1.929 27 A HA -0.018 4.283 4.320 -0.033 0.000 0.216 27 A C 1.827 179.025 177.584 -0.644 0.000 1.176 27 A CA 1.218 52.648 52.037 -1.013 0.000 0.628 27 A CB -1.291 16.770 19.000 -1.566 0.000 0.816 27 A HN 0.223 nan 8.150 nan 0.000 0.444 28 F N -0.055 119.620 119.950 -0.458 0.000 2.206 28 F HA -0.079 4.429 4.527 -0.032 0.000 0.298 28 F C 2.902 178.570 175.800 -0.220 0.000 1.090 28 F CA 1.341 59.147 58.000 -0.323 0.000 1.323 28 F CB -0.430 38.370 39.000 -0.332 0.000 1.028 28 F HN 0.256 nan 8.300 nan 0.000 0.492 29 S N 0.000 115.659 115.700 -0.068 0.000 2.356 29 S HA -0.182 4.268 4.470 -0.033 0.000 0.223 29 S C 2.341 176.925 174.600 -0.027 0.000 1.032 29 S CA 1.230 59.390 58.200 -0.066 0.000 1.005 29 S CB -0.548 62.587 63.200 -0.109 0.000 0.867 29 S HN 0.289 nan 8.310 nan 0.000 0.449 30 A N 0.932 123.693 122.820 -0.098 0.000 1.877 30 A HA -0.080 4.221 4.320 -0.033 0.000 0.216 30 A C 2.493 180.151 177.584 0.123 0.000 1.186 30 A CA 2.445 54.445 52.037 -0.062 0.000 0.620 30 A CB -1.728 17.088 19.000 -0.307 0.000 0.822 30 A HN 0.783 nan 8.150 nan 0.000 0.443 31 T N -2.503 112.030 114.554 -0.034 0.000 2.788 31 T HA 0.002 4.333 4.350 -0.033 0.000 0.268 31 T C 1.895 176.616 174.700 0.034 0.000 1.044 31 T CA 1.635 63.722 62.100 -0.020 0.000 1.139 31 T CB -0.957 67.814 68.868 -0.161 0.000 0.867 31 T HN 0.434 nan 8.240 nan 0.000 0.454 32 G N 1.343 110.162 108.800 0.032 0.000 2.418 32 G HA2 0.050 3.990 3.960 -0.033 0.000 0.217 32 G HA3 0.050 3.990 3.960 -0.033 0.000 0.217 32 G C 1.918 176.875 174.900 0.096 0.000 1.158 32 G CA 0.829 45.966 45.100 0.062 0.000 0.771 32 G HN 0.751 nan 8.290 nan 0.000 0.545 33 A N 0.050 122.955 122.820 0.141 0.000 1.930 33 A HA 0.159 4.460 4.320 -0.033 0.000 0.217 33 A C 2.306 179.957 177.584 0.112 0.000 1.175 33 A CA 1.475 53.607 52.037 0.158 0.000 0.627 33 A CB -0.325 18.847 19.000 0.287 0.000 0.815 33 A HN 0.376 nan 8.150 nan 0.000 0.443 34 L N -0.001 121.311 121.223 0.148 0.000 2.179 34 L HA -0.022 4.298 4.340 -0.033 0.000 0.208 34 L C 2.081 178.991 176.870 0.068 0.000 1.096 34 L CA 1.934 56.828 54.840 0.090 0.000 0.779 34 L CB -0.622 41.527 42.059 0.149 0.000 0.922 34 L HN 0.493 nan 8.230 nan 0.000 0.443 35 E N -0.733 119.510 120.200 0.073 0.000 2.085 35 E HA -0.185 4.145 4.350 -0.033 0.000 0.194 35 E C 2.085 178.724 176.600 0.065 0.000 0.994 35 E CA 1.081 57.518 56.400 0.063 0.000 0.801 35 E CB -0.524 29.208 29.700 0.052 0.000 0.743 35 E HN 0.638 nan 8.360 nan 0.000 0.453 36 G N 1.022 109.865 108.800 0.072 0.000 2.459 36 G HA2 -0.296 3.644 3.960 -0.033 0.000 0.217 36 G HA3 -0.296 3.644 3.960 -0.033 0.000 0.217 36 G C 1.531 176.442 174.900 0.017 0.000 1.183 36 G CA 0.642 45.796 45.100 0.090 0.000 0.776 36 G HN 0.108 nan 8.290 nan 0.000 0.552 37 Q N -0.428 119.377 119.800 0.008 0.000 2.172 37 Q HA 0.104 4.425 4.340 -0.033 0.000 0.200 37 Q C 2.749 178.728 176.000 -0.036 0.000 0.964 37 Q CA 0.521 56.311 55.803 -0.022 0.000 0.855 37 Q CB -0.355 28.376 28.738 -0.011 0.000 0.918 37 Q HN 0.373 nan 8.270 nan 0.000 0.444 38 M N -0.406 119.191 119.600 -0.005 0.000 2.108 38 M HA -0.135 4.325 4.480 -0.033 0.000 0.261 38 M C 2.019 178.302 176.300 -0.029 0.000 1.066 38 M CA 1.098 56.396 55.300 -0.003 0.000 1.107 38 M CB -1.106 31.515 32.600 0.035 0.000 1.356 38 M HN 0.120 nan 8.290 nan 0.000 0.406 39 F N 1.237 121.078 119.950 -0.182 0.000 2.102 39 F HA -0.221 4.288 4.527 -0.031 0.000 0.298 39 F C 2.682 178.282 175.800 -0.333 0.000 1.105 39 F CA 1.964 59.800 58.000 -0.274 0.000 1.239 39 F CB -0.563 38.191 39.000 -0.410 0.000 0.991 39 F HN 0.129 nan 8.300 nan 0.000 0.474 40 R N 0.566 120.805 120.500 -0.436 0.000 2.117 40 R HA -0.223 4.097 4.340 -0.033 0.000 0.243 40 R C 2.391 178.529 176.300 -0.270 0.000 1.143 40 R CA 2.006 57.886 56.100 -0.367 0.000 0.968 40 R CB -0.393 29.834 30.300 -0.122 0.000 0.863 40 R HN 0.346 nan 8.270 nan 0.000 0.444 41 K N -0.611 119.668 120.400 -0.202 0.000 2.021 41 K HA -0.081 4.220 4.320 -0.033 0.000 0.205 41 K C 1.891 178.388 176.600 -0.171 0.000 1.047 41 K CA 1.828 58.031 56.287 -0.140 0.000 0.943 41 K CB 0.034 32.485 32.500 -0.082 0.000 0.725 41 K HN 0.392 nan 8.250 nan 0.000 0.439 42 T N -4.043 110.394 114.554 -0.195 0.000 3.040 42 T HA 0.200 4.531 4.350 -0.033 0.000 0.252 42 T C 1.405 175.966 174.700 -0.232 0.000 1.064 42 T CA 0.726 62.733 62.100 -0.156 0.000 1.110 42 T CB 0.451 69.272 68.868 -0.079 0.000 0.921 42 T HN 0.416 nan 8.240 nan 0.000 0.480 43 G N 1.932 110.449 108.800 -0.472 0.000 2.179 43 G HA2 -0.259 3.682 3.960 -0.033 0.000 0.260 43 G HA3 -0.259 3.682 3.960 -0.033 0.000 0.260 43 G C 0.126 174.936 174.900 -0.150 0.000 0.977 43 G CA 0.030 44.749 45.100 -0.636 0.000 0.641 43 G HN 0.713 nan 8.290 nan 0.000 0.533 44 R N -0.412 120.094 120.500 0.010 0.000 2.294 44 R HA 0.605 4.925 4.340 -0.033 0.000 0.319 44 R C -0.447 176.036 176.300 0.304 0.000 0.984 44 R CA -0.818 55.386 56.100 0.173 0.000 0.861 44 R CB 1.597 31.944 30.300 0.078 0.000 1.104 44 R HN 0.180 nan 8.270 nan 0.000 0.451 45 L N 5.458 126.855 121.223 0.289 0.000 2.255 45 L HA 0.441 4.762 4.340 -0.033 0.000 0.289 45 L C -1.081 175.836 176.870 0.078 0.000 1.046 45 L CA 0.026 54.949 54.840 0.139 0.000 0.816 45 L CB 0.579 42.580 42.059 -0.097 0.000 1.197 45 L HN 0.558 nan 8.230 nan 0.000 0.427 46 I N 3.716 124.332 120.570 0.077 0.000 2.436 46 I HA 0.297 4.448 4.170 -0.033 0.000 0.289 46 I C 0.155 176.305 176.117 0.055 0.000 1.010 46 I CA -0.547 60.792 61.300 0.065 0.000 1.098 46 I CB 2.017 40.060 38.000 0.072 0.000 1.266 46 I HN 0.542 nan 8.210 nan 0.000 0.434 47 S N 6.642 122.371 115.700 0.048 0.000 2.533 47 S HA 0.473 4.923 4.470 -0.033 0.000 0.282 47 S C -0.362 174.259 174.600 0.035 0.000 1.304 47 S CA -0.251 57.972 58.200 0.038 0.000 1.063 47 S CB 0.215 63.439 63.200 0.039 0.000 0.881 47 S HN 0.393 nan 8.310 nan 0.000 0.493 48 L N 3.342 124.569 121.223 0.008 0.000 2.334 48 L HA 0.476 4.797 4.340 -0.033 0.000 0.270 48 L C 0.463 177.295 176.870 -0.063 0.000 1.018 48 L CA -0.796 54.045 54.840 0.002 0.000 0.811 48 L CB 1.819 43.883 42.059 0.008 0.000 1.271 48 L HN 0.573 nan 8.230 nan 0.000 0.443 49 S N 0.272 115.939 115.700 -0.055 0.000 2.448 49 S HA 0.108 4.558 4.470 -0.033 0.000 0.279 49 S C 0.659 175.085 174.600 -0.289 0.000 1.195 49 S CA -0.483 57.630 58.200 -0.145 0.000 1.051 49 S CB 0.592 63.710 63.200 -0.137 0.000 0.948 49 S HN 0.613 nan 8.310 nan 0.000 0.493 50 E N 3.285 123.233 120.200 -0.419 0.000 2.107 50 E HA -0.081 4.249 4.350 -0.033 0.000 0.191 50 E C 1.910 178.270 176.600 -0.400 0.000 0.982 50 E CA 0.721 56.756 56.400 -0.609 0.000 0.809 50 E CB -0.144 28.802 29.700 -1.256 0.000 0.756 50 E HN 0.677 nan 8.360 nan 0.000 0.459 51 Q N 0.969 120.619 119.800 -0.250 0.000 2.077 51 Q HA -0.219 4.101 4.340 -0.033 0.000 0.206 51 Q C 1.888 177.522 176.000 -0.611 0.000 0.989 51 Q CA 1.665 57.282 55.803 -0.309 0.000 0.853 51 Q CB -0.443 28.145 28.738 -0.249 0.000 0.907 51 Q HN 0.164 nan 8.270 nan 0.000 0.418 52 N N -0.330 117.752 118.700 -1.029 0.000 2.091 52 N HA -0.183 4.537 4.740 -0.033 0.000 0.193 52 N C 1.597 176.890 175.510 -0.362 0.000 1.021 52 N CA 1.645 54.264 53.050 -0.718 0.000 0.862 52 N CB -0.289 37.983 38.487 -0.359 0.000 1.018 52 N HN 0.363 nan 8.380 nan 0.000 0.429 53 L N -0.315 120.709 121.223 -0.332 0.000 2.027 53 L HA -0.110 4.210 4.340 -0.033 0.000 0.206 53 L C 2.442 179.272 176.870 -0.067 0.000 1.074 53 L CA 0.693 55.380 54.840 -0.256 0.000 0.745 53 L CB -0.582 41.351 42.059 -0.209 0.000 0.898 53 L HN -0.030 nan 8.230 nan 0.000 0.433 54 V N 0.195 120.041 119.914 -0.113 0.000 2.252 54 V HA -0.333 3.767 4.120 -0.033 0.000 0.249 54 V C 2.142 178.264 176.094 0.047 0.000 1.056 54 V CA 2.167 64.504 62.300 0.061 0.000 1.022 54 V CB -0.566 31.246 31.823 -0.018 0.000 0.641 54 V HN 0.454 nan 8.190 nan 0.000 0.445 55 D N -0.814 119.566 120.400 -0.033 0.000 2.144 55 D HA -0.112 4.508 4.640 -0.033 0.000 0.200 55 D C 1.864 178.155 176.300 -0.014 0.000 0.978 55 D CA 1.739 55.749 54.000 0.017 0.000 0.833 55 D CB -0.232 40.633 40.800 0.107 0.000 0.961 55 D HN 0.525 nan 8.370 nan 0.000 0.470 56 c N -0.189 118.332 118.600 -0.133 0.000 3.230 56 c HA 0.175 4.725 4.570 -0.033 0.000 0.300 56 c C 1.928 175.813 174.090 -0.342 0.000 1.292 56 c CA 0.000 56.219 56.329 -0.184 0.000 1.707 56 c CB -0.422 42.011 42.510 -0.129 0.000 2.181 56 c HN 0.276 nan 8.230 nan 0.000 0.655 57 S N 0.606 116.054 115.700 -0.420 0.000 2.583 57 S HA 0.232 4.682 4.470 -0.033 0.000 0.239 57 S C 1.553 176.056 174.600 -0.162 0.000 0.966 57 S CA 0.615 58.620 58.200 -0.326 0.000 0.973 57 S CB -0.267 62.721 63.200 -0.353 0.000 0.794 57 S HN 0.516 nan 8.310 nan 0.000 0.463 58 G N 3.298 112.027 108.800 -0.118 0.000 2.513 58 G HA2 -0.175 3.766 3.960 -0.033 0.000 0.219 58 G HA3 -0.175 3.766 3.960 -0.033 0.000 0.219 58 G C -0.789 174.039 174.900 -0.121 0.000 1.160 58 G CA 0.992 46.026 45.100 -0.109 0.000 0.767 58 G HN 0.547 nan 8.290 nan 0.000 0.571 59 P HA 0.027 nan 4.420 nan 0.000 0.226 59 P C 1.455 178.681 177.300 -0.124 0.000 1.153 59 P CA 0.865 63.923 63.100 -0.069 0.000 0.777 59 P CB 0.158 31.853 31.700 -0.008 0.000 0.794 60 Q N -1.793 117.918 119.800 -0.148 0.000 2.425 60 Q HA 0.284 4.604 4.340 -0.033 0.000 0.204 60 Q C 1.413 177.018 176.000 -0.659 0.000 0.933 60 Q CA 0.960 56.610 55.803 -0.254 0.000 0.939 60 Q CB -0.341 28.343 28.738 -0.089 0.000 1.044 60 Q HN 0.214 nan 8.270 nan 0.000 0.513 61 G N -0.773 107.694 108.800 -0.555 0.000 2.205 61 G HA2 -0.170 3.771 3.960 -0.033 0.000 0.180 61 G HA3 -0.170 3.771 3.960 -0.033 0.000 0.180 61 G C -0.127 174.528 174.900 -0.408 0.000 1.004 61 G CA -0.554 44.139 45.100 -0.679 0.000 0.670 61 G HN 0.175 nan 8.290 nan 0.000 0.496 62 N N 0.821 119.306 118.700 -0.357 0.000 2.503 62 N HA 0.445 5.165 4.740 -0.033 0.000 0.267 62 N C 0.404 175.748 175.510 -0.278 0.000 1.214 62 N CA 0.181 52.970 53.050 -0.434 0.000 0.959 62 N CB 0.844 38.890 38.487 -0.736 0.000 1.142 62 N HN 0.453 nan 8.380 nan 0.000 0.455 63 E N 0.272 120.320 120.200 -0.254 0.000 2.989 63 E HA 0.242 4.573 4.350 -0.033 0.000 0.207 63 E C 0.918 177.558 176.600 0.067 0.000 0.989 63 E CA -0.466 55.888 56.400 -0.076 0.000 1.186 63 E CB 0.158 29.819 29.700 -0.066 0.000 1.141 63 E HN 0.829 nan 8.360 nan 0.000 0.454 64 G N 1.019 109.942 108.800 0.204 0.000 2.634 64 G HA2 -0.434 3.507 3.960 -0.033 0.000 0.318 64 G HA3 -0.434 3.507 3.960 -0.033 0.000 0.318 64 G C 1.132 176.281 174.900 0.414 0.000 1.207 64 G CA 0.478 45.788 45.100 0.350 0.000 0.987 64 G HN 0.454 nan 8.290 nan 0.000 0.547 65 c N 1.894 120.632 118.600 0.231 0.000 2.626 65 c HA 0.245 4.796 4.570 -0.033 0.000 0.266 65 c C 1.980 176.181 174.090 0.185 0.000 1.317 65 c CA 0.718 57.168 56.329 0.202 0.000 1.716 65 c CB -1.269 41.311 42.510 0.116 0.000 1.819 65 c HN 0.562 nan 8.230 nan 0.000 0.578 66 N N 0.771 119.569 118.700 0.164 0.000 2.230 66 N HA 0.281 5.001 4.740 -0.033 0.000 0.202 66 N C 0.695 176.268 175.510 0.105 0.000 1.119 66 N CA 0.782 53.896 53.050 0.108 0.000 0.851 66 N CB 0.827 39.348 38.487 0.057 0.000 0.990 66 N HN 0.592 nan 8.380 nan 0.000 0.497 67 G N -0.977 107.934 108.800 0.185 0.000 2.381 67 G HA2 0.345 4.285 3.960 -0.033 0.000 0.672 67 G HA3 0.345 4.285 3.960 -0.033 0.000 0.672 67 G C -0.598 174.090 174.900 -0.355 0.000 1.324 67 G CA -0.535 44.619 45.100 0.090 0.000 0.975 67 G HN 0.479 nan 8.290 nan 0.000 0.593 68 G N -1.586 106.793 108.800 -0.702 0.000 2.325 68 G HA2 0.644 4.585 3.960 -0.033 0.000 0.295 68 G HA3 0.644 4.585 3.960 -0.033 0.000 0.295 68 G C -1.813 172.645 174.900 -0.737 0.000 1.274 68 G CA -0.276 44.160 45.100 -1.105 0.000 0.857 68 G HN 1.334 nan 8.290 nan 0.000 0.499 69 L N 1.237 122.046 121.223 -0.691 0.000 2.422 69 L HA 0.338 4.659 4.340 -0.033 0.000 0.264 69 L C 1.744 178.346 176.870 -0.447 0.000 0.984 69 L CA -1.230 53.276 54.840 -0.556 0.000 0.819 69 L CB 2.296 43.764 42.059 -0.984 0.000 1.330 69 L HN 0.737 nan 8.230 nan 0.000 0.410 70 M N -0.913 118.452 119.600 -0.391 0.000 2.213 70 M HA -0.092 4.368 4.480 -0.033 0.000 0.263 70 M C 0.799 176.483 176.300 -1.027 0.000 1.062 70 M CA 1.454 56.394 55.300 -0.600 0.000 1.105 70 M CB -0.962 31.319 32.600 -0.532 0.000 1.385 70 M HN 0.526 nan 8.290 nan 0.000 0.417 71 D N 0.623 120.546 120.400 -0.794 0.000 2.144 71 D HA -0.124 4.496 4.640 -0.033 0.000 0.199 71 D C 2.053 178.019 176.300 -0.556 0.000 0.984 71 D CA 1.287 54.727 54.000 -0.933 0.000 0.834 71 D CB -0.381 39.886 40.800 -0.888 0.000 0.955 71 D HN 0.359 nan 8.370 nan 0.000 0.465 72 Y N 1.185 121.228 120.300 -0.428 0.000 2.181 72 Y HA -0.045 4.486 4.550 -0.033 0.000 0.288 72 Y C 2.481 178.274 175.900 -0.179 0.000 1.146 72 Y CA 0.321 58.261 58.100 -0.267 0.000 1.164 72 Y CB -1.238 37.033 38.460 -0.315 0.000 0.982 72 Y HN -0.084 nan 8.280 nan 0.000 0.515 73 A N 0.024 122.793 122.820 -0.085 0.000 1.908 73 A HA -0.179 4.122 4.320 -0.033 0.000 0.218 73 A C 2.010 179.666 177.584 0.119 0.000 1.181 73 A CA 1.742 53.792 52.037 0.022 0.000 0.627 73 A CB -1.209 17.768 19.000 -0.039 0.000 0.818 73 A HN 0.318 nan 8.150 nan 0.000 0.445 74 F N -0.358 119.597 119.950 0.007 0.000 2.186 74 F HA -0.101 4.405 4.527 -0.034 0.000 0.299 74 F C 2.523 178.389 175.800 0.111 0.000 1.090 74 F CA 1.338 59.354 58.000 0.027 0.000 1.307 74 F CB -1.155 37.795 39.000 -0.083 0.000 1.019 74 F HN 0.299 nan 8.300 nan 0.000 0.489 75 Q N -0.310 119.665 119.800 0.292 0.000 2.050 75 Q HA -0.259 4.061 4.340 -0.033 0.000 0.202 75 Q C 2.205 178.309 176.000 0.175 0.000 0.980 75 Q CA 1.841 57.808 55.803 0.273 0.000 0.840 75 Q CB -0.884 28.012 28.738 0.264 0.000 0.898 75 Q HN 0.507 nan 8.270 nan 0.000 0.424 76 Y N -0.416 119.924 120.300 0.066 0.000 2.128 76 Y HA -0.238 4.292 4.550 -0.033 0.000 0.284 76 Y C 1.875 177.782 175.900 0.012 0.000 1.154 76 Y CA 1.933 60.043 58.100 0.016 0.000 1.149 76 Y CB -0.496 37.966 38.460 0.003 0.000 0.976 76 Y HN 0.005 nan 8.280 nan 0.000 0.505 77 V N 1.038 120.945 119.914 -0.011 0.000 2.392 77 V HA -0.350 3.750 4.120 -0.033 0.000 0.249 77 V C 2.469 178.483 176.094 -0.133 0.000 1.059 77 V CA 2.277 64.510 62.300 -0.112 0.000 1.051 77 V CB -0.877 31.024 31.823 0.130 0.000 0.658 77 V HN 0.525 nan 8.190 nan 0.000 0.455 78 Q N -0.211 119.575 119.800 -0.023 0.000 2.002 78 Q HA -0.259 4.061 4.340 -0.033 0.000 0.204 78 Q C 2.088 178.032 176.000 -0.092 0.000 0.988 78 Q CA 2.226 58.016 55.803 -0.021 0.000 0.843 78 Q CB -0.139 28.630 28.738 0.053 0.000 0.908 78 Q HN 0.627 nan 8.270 nan 0.000 0.420 79 D N -0.065 120.264 120.400 -0.119 0.000 2.117 79 D HA -0.151 4.469 4.640 -0.033 0.000 0.197 79 D C 1.588 177.754 176.300 -0.224 0.000 0.987 79 D CA 1.207 55.127 54.000 -0.134 0.000 0.829 79 D CB -0.498 40.241 40.800 -0.101 0.000 0.961 79 D HN 0.242 nan 8.370 nan 0.000 0.460 80 N N -0.157 118.272 118.700 -0.452 0.000 2.244 80 N HA -0.086 4.635 4.740 -0.033 0.000 0.183 80 N C 1.002 176.330 175.510 -0.304 0.000 1.016 80 N CA 1.631 54.350 53.050 -0.552 0.000 0.866 80 N CB -0.023 37.754 38.487 -1.183 0.000 0.980 80 N HN 0.210 nan 8.380 nan 0.000 0.430 81 G N -1.852 106.819 108.800 -0.214 0.000 2.198 81 G HA2 -0.002 3.938 3.960 -0.033 0.000 0.257 81 G HA3 -0.002 3.938 3.960 -0.033 0.000 0.257 81 G C 0.233 175.127 174.900 -0.011 0.000 1.042 81 G CA 0.563 45.616 45.100 -0.078 0.000 0.791 81 G HN 0.843 nan 8.290 nan 0.000 0.502 82 G N -1.857 106.907 108.800 -0.060 0.000 2.328 82 G HA2 0.617 4.557 3.960 -0.033 0.000 0.299 82 G HA3 0.617 4.557 3.960 -0.033 0.000 0.299 82 G C -1.831 173.131 174.900 0.103 0.000 1.435 82 G CA -0.007 45.160 45.100 0.111 0.000 0.865 82 G HN 1.577 nan 8.290 nan 0.000 0.601 83 L N 0.524 121.917 121.223 0.284 0.000 2.526 83 L HA 0.622 4.942 4.340 -0.033 0.000 0.263 83 L C -1.103 175.982 176.870 0.357 0.000 0.943 83 L CA -0.699 54.341 54.840 0.334 0.000 0.859 83 L CB 2.085 44.271 42.059 0.213 0.000 1.313 83 L HN 0.573 nan 8.230 nan 0.000 0.406 84 D N 1.725 122.382 120.400 0.429 0.000 2.368 84 D HA 0.274 4.894 4.640 -0.033 0.000 0.240 84 D C 0.057 176.485 176.300 0.213 0.000 1.169 84 D CA 0.289 54.485 54.000 0.327 0.000 0.906 84 D CB 1.211 42.256 40.800 0.409 0.000 1.187 84 D HN 0.649 nan 8.370 nan 0.000 0.435 85 S N 0.452 116.266 115.700 0.190 0.000 2.579 85 S HA 0.002 4.452 4.470 -0.033 0.000 0.275 85 S C 1.193 175.865 174.600 0.120 0.000 1.345 85 S CA -0.532 57.750 58.200 0.136 0.000 1.031 85 S CB 1.458 64.738 63.200 0.134 0.000 0.892 85 S HN 0.423 nan 8.310 nan 0.000 0.529 86 E N 1.171 121.417 120.200 0.076 0.000 2.114 86 E HA -0.271 4.059 4.350 -0.033 0.000 0.199 86 E C 1.871 178.527 176.600 0.093 0.000 1.008 86 E CA 2.177 58.617 56.400 0.066 0.000 0.810 86 E CB -0.298 29.429 29.700 0.045 0.000 0.739 86 E HN 0.898 nan 8.360 nan 0.000 0.456 87 E N -0.498 119.755 120.200 0.087 0.000 2.077 87 E HA -0.190 4.140 4.350 -0.033 0.000 0.193 87 E C 1.897 178.534 176.600 0.062 0.000 0.989 87 E CA 1.627 58.072 56.400 0.076 0.000 0.800 87 E CB -0.195 29.550 29.700 0.075 0.000 0.746 87 E HN 0.375 nan 8.360 nan 0.000 0.452 88 S N -1.165 114.578 115.700 0.070 0.000 2.461 88 S HA -0.127 4.323 4.470 -0.033 0.000 0.228 88 S C 0.816 175.410 174.600 -0.010 0.000 1.005 88 S CA 0.263 58.440 58.200 -0.039 0.000 0.942 88 S CB -0.078 63.096 63.200 -0.043 0.000 0.776 88 S HN 0.451 nan 8.310 nan 0.000 0.514 89 Y N 2.145 122.421 120.300 -0.039 0.000 2.544 89 Y HA 0.416 4.946 4.550 -0.033 0.000 0.347 89 Y C -3.127 172.782 175.900 0.016 0.000 1.089 89 Y CA -2.831 55.258 58.100 -0.020 0.000 1.230 89 Y CB 1.194 39.663 38.460 0.016 0.000 1.101 89 Y HN 0.181 nan 8.280 nan 0.000 0.641 90 P HA -0.003 nan 4.420 nan 0.000 0.274 90 P C -1.254 176.159 177.300 0.188 0.000 1.237 90 P CA 0.131 63.337 63.100 0.177 0.000 0.793 90 P CB 0.715 32.485 31.700 0.117 0.000 0.977 91 Y N 1.775 122.104 120.300 0.048 0.000 2.335 91 Y HA 0.117 4.647 4.550 -0.033 0.000 0.331 91 Y C 1.210 177.144 175.900 0.057 0.000 1.094 91 Y CA 0.530 58.652 58.100 0.038 0.000 1.253 91 Y CB 0.699 39.208 38.460 0.082 0.000 1.203 91 Y HN 0.403 nan 8.280 nan 0.000 0.508 92 E N 4.158 124.012 120.200 -0.577 0.000 2.572 92 E HA 0.210 4.541 4.350 -0.033 0.000 0.220 92 E C 0.844 177.136 176.600 -0.515 0.000 0.945 92 E CA 0.450 56.623 56.400 -0.378 0.000 1.070 92 E CB 0.511 30.103 29.700 -0.180 0.000 1.090 92 E HN 0.800 nan 8.360 nan 0.000 0.506 93 A N 1.302 123.469 122.820 -1.088 0.000 2.872 93 A HA -0.183 4.118 4.320 -0.033 0.000 0.273 93 A C 0.480 177.924 177.584 -0.234 0.000 1.442 93 A CA 1.677 53.368 52.037 -0.577 0.000 0.801 93 A CB -2.148 16.739 19.000 -0.188 0.000 1.031 93 A HN 0.255 nan 8.150 nan 0.000 0.582 94 T N -1.499 112.918 114.554 -0.228 0.000 2.885 94 T HA 0.482 4.812 4.350 -0.033 0.000 0.322 94 T C -1.049 173.612 174.700 -0.064 0.000 1.387 94 T CA 0.164 62.208 62.100 -0.094 0.000 1.041 94 T CB 1.478 70.304 68.868 -0.069 0.000 1.287 94 T HN 0.655 nan 8.240 nan 0.000 0.491 95 E N 2.545 122.737 120.200 -0.012 0.000 2.259 95 E HA 0.354 4.684 4.350 -0.033 0.000 0.281 95 E C -0.224 176.384 176.600 0.013 0.000 1.037 95 E CA -0.329 56.078 56.400 0.012 0.000 0.854 95 E CB 0.515 30.238 29.700 0.039 0.000 1.051 95 E HN 0.495 nan 8.360 nan 0.000 0.409 96 E N 1.775 121.991 120.200 0.026 0.000 2.428 96 E HA 0.219 4.549 4.350 -0.033 0.000 0.259 96 E C -0.488 176.144 176.600 0.052 0.000 0.930 96 E CA -0.801 55.620 56.400 0.034 0.000 0.823 96 E CB 1.068 30.789 29.700 0.035 0.000 1.403 96 E HN 0.582 nan 8.360 nan 0.000 0.415 97 S N -0.469 115.260 115.700 0.049 0.000 2.579 97 S HA 0.049 4.499 4.470 -0.033 0.000 0.275 97 S C 0.624 175.282 174.600 0.096 0.000 1.345 97 S CA -0.803 57.431 58.200 0.057 0.000 1.031 97 S CB 0.515 63.738 63.200 0.039 0.000 0.892 97 S HN 0.611 nan 8.310 nan 0.000 0.529 98 c N 2.374 121.039 118.600 0.109 0.000 2.634 98 c HA 0.320 4.870 4.570 -0.033 0.000 0.417 98 c C 0.964 175.146 174.090 0.153 0.000 1.334 98 c CA 0.111 56.545 56.329 0.174 0.000 1.829 98 c CB -0.870 41.740 42.510 0.166 0.000 2.665 98 c HN 1.059 nan 8.230 nan 0.000 0.614 99 K N 3.189 123.705 120.400 0.193 0.000 2.665 99 K HA 0.104 4.404 4.320 -0.033 0.000 0.194 99 K C -0.668 175.907 176.600 -0.042 0.000 1.135 99 K CA -0.333 55.928 56.287 -0.044 0.000 1.089 99 K CB 0.139 32.450 32.500 -0.314 0.000 0.817 99 K HN 0.735 nan 8.250 nan 0.000 0.506 100 Y N 2.398 122.798 120.300 0.166 0.000 2.810 100 Y HA -0.050 4.480 4.550 -0.033 0.000 0.332 100 Y C -0.213 175.758 175.900 0.118 0.000 1.243 100 Y CA 0.309 58.550 58.100 0.234 0.000 1.537 100 Y CB 0.250 38.886 38.460 0.295 0.000 1.265 100 Y HN 0.084 nan 8.280 nan 0.000 0.572 101 N N 8.450 126.849 118.700 -0.503 0.000 2.448 101 N HA 0.323 5.043 4.740 -0.033 0.000 0.279 101 N C -2.356 172.785 175.510 -0.615 0.000 1.025 101 N CA -2.475 50.341 53.050 -0.390 0.000 0.898 101 N CB 2.054 40.501 38.487 -0.068 0.000 1.303 101 N HN 0.330 nan 8.380 nan 0.000 0.495 102 P HA -0.108 nan 4.420 nan 0.000 0.223 102 P C 0.940 178.150 177.300 -0.151 0.000 1.151 102 P CA 0.832 63.731 63.100 -0.335 0.000 0.787 102 P CB 0.570 32.250 31.700 -0.033 0.000 0.788 103 K N -0.591 119.721 120.400 -0.147 0.000 2.280 103 K HA -0.143 4.157 4.320 -0.033 0.000 0.202 103 K C 0.753 177.097 176.600 -0.427 0.000 1.047 103 K CA 1.103 57.232 56.287 -0.262 0.000 0.942 103 K CB -0.254 32.052 32.500 -0.323 0.000 0.739 103 K HN 0.154 nan 8.250 nan 0.000 0.457 104 Y N -0.153 120.085 120.300 -0.104 0.000 2.584 104 Y HA 0.199 4.729 4.550 -0.033 0.000 0.254 104 Y C 0.391 176.294 175.900 0.005 0.000 1.177 104 Y CA -0.451 57.621 58.100 -0.046 0.000 1.216 104 Y CB 0.845 39.275 38.460 -0.049 0.000 1.172 104 Y HN -0.111 nan 8.280 nan 0.000 0.529 105 S N 0.784 116.535 115.700 0.084 0.000 2.549 105 S HA 0.260 4.710 4.470 -0.033 0.000 0.279 105 S C 0.896 175.566 174.600 0.116 0.000 1.321 105 S CA -0.065 58.231 58.200 0.160 0.000 1.054 105 S CB 0.708 64.025 63.200 0.195 0.000 0.899 105 S HN 0.302 nan 8.310 nan 0.000 0.497 106 V N 1.795 121.788 119.914 0.132 0.000 3.382 106 V HA 0.769 4.869 4.120 -0.033 0.000 0.296 106 V C 0.099 176.244 176.094 0.085 0.000 1.529 106 V CA 0.214 62.570 62.300 0.094 0.000 1.048 106 V CB -0.469 31.411 31.823 0.095 0.000 0.878 106 V HN 0.920 nan 8.190 nan 0.000 0.442 107 A N 0.551 123.431 122.820 0.100 0.000 2.520 107 A HA 0.849 5.150 4.320 -0.033 0.000 0.298 107 A C -1.203 176.428 177.584 0.078 0.000 1.051 107 A CA -0.510 51.576 52.037 0.082 0.000 0.690 107 A CB 1.760 20.813 19.000 0.089 0.000 1.281 107 A HN 0.206 nan 8.150 nan 0.000 0.402 108 N N 0.398 119.129 118.700 0.052 0.000 2.453 108 N HA 0.736 5.456 4.740 -0.033 0.000 0.290 108 N C -1.419 174.110 175.510 0.031 0.000 1.250 108 N CA -0.124 52.948 53.050 0.037 0.000 0.815 108 N CB 2.168 40.668 38.487 0.022 0.000 1.381 108 N HN 0.897 nan 8.380 nan 0.000 0.510 109 D N -2.800 117.615 120.400 0.026 0.000 2.664 109 D HA 0.360 4.980 4.640 -0.033 0.000 0.292 109 D C -0.512 175.796 176.300 0.013 0.000 1.214 109 D CA -0.355 53.654 54.000 0.014 0.000 0.932 109 D CB 0.796 41.602 40.800 0.011 0.000 1.420 109 D HN 0.231 nan 8.370 nan 0.000 0.471 110 T N -1.604 112.952 114.554 0.002 0.000 3.058 110 T HA 0.640 4.970 4.350 -0.033 0.000 0.278 110 T C 0.305 174.995 174.700 -0.016 0.000 0.974 110 T CA 0.452 62.546 62.100 -0.009 0.000 0.893 110 T CB -0.068 68.788 68.868 -0.020 0.000 1.138 110 T HN 0.940 nan 8.240 nan 0.000 0.529 111 G N 1.614 110.427 108.800 0.022 0.000 2.270 111 G HA2 0.309 4.250 3.960 -0.033 0.000 0.268 111 G HA3 0.309 4.250 3.960 -0.033 0.000 0.268 111 G C -1.833 173.118 174.900 0.085 0.000 1.312 111 G CA -0.353 44.759 45.100 0.021 0.000 1.050 111 G HN 0.523 nan 8.290 nan 0.000 0.474 112 F N -2.305 117.565 119.950 -0.134 0.000 2.713 112 F HA 0.793 5.300 4.527 -0.033 0.000 0.311 112 F C -0.876 174.751 175.800 -0.288 0.000 1.141 112 F CA -1.495 56.347 58.000 -0.264 0.000 0.939 112 F CB 1.469 40.395 39.000 -0.123 0.000 1.325 112 F HN 0.648 nan 8.300 nan 0.000 0.453 113 V N 1.710 121.399 119.914 -0.374 0.000 2.407 113 V HA 0.348 4.448 4.120 -0.033 0.000 0.291 113 V C -1.053 174.925 176.094 -0.194 0.000 1.018 113 V CA -0.641 61.406 62.300 -0.422 0.000 0.842 113 V CB 1.272 32.670 31.823 -0.708 0.000 0.996 113 V HN 0.690 nan 8.190 nan 0.000 0.426 114 D N 4.231 124.626 120.400 -0.008 0.000 2.308 114 D HA 0.470 5.090 4.640 -0.033 0.000 0.251 114 D C -0.175 176.149 176.300 0.040 0.000 1.127 114 D CA 0.159 54.202 54.000 0.071 0.000 0.876 114 D CB 2.042 42.908 40.800 0.110 0.000 1.176 114 D HN 0.351 nan 8.370 nan 0.000 0.446 115 I N 3.482 124.094 120.570 0.071 0.000 2.385 115 I HA 0.196 4.346 4.170 -0.033 0.000 0.294 115 I C -1.941 174.206 176.117 0.051 0.000 0.988 115 I CA -1.888 59.460 61.300 0.081 0.000 1.265 115 I CB 1.227 39.297 38.000 0.117 0.000 1.388 115 I HN 0.072 nan 8.210 nan 0.000 0.480 116 P HA -0.022 nan 4.420 nan 0.000 0.266 116 P C -0.882 176.434 177.300 0.027 0.000 1.193 116 P CA -0.310 62.809 63.100 0.032 0.000 0.770 116 P CB 0.234 31.955 31.700 0.034 0.000 0.836 117 K N 2.347 122.757 120.400 0.017 0.000 2.715 117 K HA 0.083 4.383 4.320 -0.033 0.000 0.248 117 K C -0.280 176.335 176.600 0.025 0.000 1.276 117 K CA -0.097 56.197 56.287 0.011 0.000 1.209 117 K CB -0.560 31.942 32.500 0.004 0.000 1.509 117 K HN 0.415 nan 8.250 nan 0.000 0.261 118 Q N 0.861 120.682 119.800 0.036 0.000 2.353 118 Q HA 0.168 4.488 4.340 -0.033 0.000 0.268 118 Q C -0.020 176.022 176.000 0.071 0.000 1.045 118 Q CA -0.687 55.148 55.803 0.054 0.000 0.811 118 Q CB 2.207 30.977 28.738 0.053 0.000 1.305 118 Q HN 0.337 nan 8.270 nan 0.000 0.447 119 E N 1.313 121.577 120.200 0.106 0.000 2.268 119 E HA -0.189 4.141 4.350 -0.033 0.000 0.195 119 E C 1.592 178.313 176.600 0.201 0.000 0.995 119 E CA 0.720 57.235 56.400 0.192 0.000 0.836 119 E CB 0.341 30.198 29.700 0.260 0.000 0.763 119 E HN 0.404 nan 8.360 nan 0.000 0.491 120 K N 0.845 121.313 120.400 0.114 0.000 2.116 120 K HA -0.031 4.269 4.320 -0.033 0.000 0.203 120 K C 1.864 178.516 176.600 0.085 0.000 1.052 120 K CA 1.150 57.484 56.287 0.079 0.000 0.952 120 K CB -0.035 32.493 32.500 0.046 0.000 0.729 120 K HN 0.045 nan 8.250 nan 0.000 0.446 121 A N 1.691 124.560 122.820 0.081 0.000 1.930 121 A HA -0.092 4.208 4.320 -0.033 0.000 0.217 121 A C 2.147 179.789 177.584 0.097 0.000 1.175 121 A CA 1.141 53.226 52.037 0.081 0.000 0.627 121 A CB -0.488 18.552 19.000 0.068 0.000 0.815 121 A HN 0.349 nan 8.150 nan 0.000 0.443 122 L N -0.819 120.458 121.223 0.090 0.000 2.056 122 L HA -0.068 4.253 4.340 -0.033 0.000 0.207 122 L C 2.414 179.396 176.870 0.186 0.000 1.078 122 L CA 2.295 57.173 54.840 0.064 0.000 0.749 122 L CB -0.455 41.538 42.059 -0.110 0.000 0.901 122 L HN 0.504 nan 8.230 nan 0.000 0.433 123 M N -0.960 118.813 119.600 0.289 0.000 2.117 123 M HA -0.275 4.186 4.480 -0.033 0.000 0.262 123 M C 2.299 178.708 176.300 0.182 0.000 1.065 123 M CA 1.836 57.287 55.300 0.252 0.000 1.114 123 M CB -0.084 32.519 32.600 0.005 0.000 1.361 123 M HN 0.187 nan 8.290 nan 0.000 0.408 124 K N -0.091 120.388 120.400 0.133 0.000 2.032 124 K HA -0.145 4.155 4.320 -0.033 0.000 0.209 124 K C 1.927 178.611 176.600 0.139 0.000 1.048 124 K CA 1.623 57.983 56.287 0.122 0.000 0.927 124 K CB -0.269 32.285 32.500 0.089 0.000 0.712 124 K HN 0.449 nan 8.250 nan 0.000 0.441 125 A N 0.642 123.537 122.820 0.126 0.000 1.858 125 A HA -0.151 4.149 4.320 -0.033 0.000 0.216 125 A C 2.308 179.955 177.584 0.106 0.000 1.190 125 A CA 1.714 53.790 52.037 0.064 0.000 0.617 125 A CB -0.841 18.204 19.000 0.075 0.000 0.827 125 A HN 0.099 nan 8.150 nan 0.000 0.443 126 V N 0.011 120.068 119.914 0.238 0.000 2.324 126 V HA -0.308 3.793 4.120 -0.033 0.000 0.250 126 V C 3.020 179.448 176.094 0.556 0.000 1.060 126 V CA 2.109 64.663 62.300 0.423 0.000 1.042 126 V CB -1.295 30.878 31.823 0.584 0.000 0.650 126 V HN 0.633 nan 8.190 nan 0.000 0.450 127 A N -1.478 121.606 122.820 0.439 0.000 2.019 127 A HA -0.176 4.124 4.320 -0.033 0.000 0.219 127 A C 2.319 180.101 177.584 0.331 0.000 1.164 127 A CA 2.443 54.686 52.037 0.343 0.000 0.644 127 A CB -0.403 18.763 19.000 0.278 0.000 0.805 127 A HN 0.517 nan 8.150 nan 0.000 0.449 128 T N -2.711 112.019 114.554 0.292 0.000 2.964 128 T HA 0.190 4.520 4.350 -0.033 0.000 0.250 128 T C 1.464 176.225 174.700 0.102 0.000 0.982 128 T CA 0.854 63.067 62.100 0.188 0.000 0.959 128 T CB 0.420 69.348 68.868 0.100 0.000 1.141 128 T HN 0.067 nan 8.240 nan 0.000 0.494 129 V N 0.217 120.103 119.914 -0.046 0.000 2.788 129 V HA 0.577 4.678 4.120 -0.033 0.000 0.241 129 V C 1.286 177.072 176.094 -0.513 0.000 1.083 129 V CA 1.105 63.216 62.300 -0.316 0.000 1.103 129 V CB 0.412 31.814 31.823 -0.701 0.000 0.800 129 V HN 0.647 nan 8.190 nan 0.000 0.476 130 G N -0.189 108.146 108.800 -0.775 0.000 2.315 130 G HA2 0.052 3.992 3.960 -0.033 0.000 0.296 130 G HA3 0.052 3.992 3.960 -0.033 0.000 0.296 130 G C -3.305 171.091 174.900 -0.840 0.000 1.289 130 G CA -0.824 43.354 45.100 -1.537 0.000 0.996 130 G HN 0.054 nan 8.290 nan 0.000 0.487 131 P HA 0.482 nan 4.420 nan 0.000 0.271 131 P C -0.226 177.062 177.300 -0.020 0.000 1.216 131 P CA -0.064 62.972 63.100 -0.106 0.000 0.776 131 P CB 0.578 32.290 31.700 0.020 0.000 0.881 132 I N 1.574 122.180 120.570 0.060 0.000 2.433 132 I HA 0.198 4.348 4.170 -0.033 0.000 0.292 132 I C 0.373 176.544 176.117 0.091 0.000 1.001 132 I CA -0.546 60.810 61.300 0.093 0.000 1.119 132 I CB 1.571 39.619 38.000 0.081 0.000 1.289 132 I HN 0.177 nan 8.210 nan 0.000 0.438 133 S N 5.222 121.006 115.700 0.140 0.000 2.531 133 S HA 0.484 4.935 4.470 -0.033 0.000 0.279 133 S C 0.133 174.743 174.600 0.017 0.000 1.305 133 S CA -0.482 57.769 58.200 0.084 0.000 1.058 133 S CB 0.926 64.212 63.200 0.144 0.000 0.899 133 S HN 0.534 nan 8.310 nan 0.000 0.493 134 V N -0.275 119.608 119.914 -0.052 0.000 3.202 134 V HA 1.026 5.126 4.120 -0.033 0.000 0.306 134 V C -0.826 175.195 176.094 -0.121 0.000 1.283 134 V CA -1.297 60.949 62.300 -0.090 0.000 1.065 134 V CB 1.552 33.295 31.823 -0.133 0.000 1.079 134 V HN 0.898 nan 8.190 nan 0.000 0.448 135 A N 2.136 124.884 122.820 -0.120 0.000 2.355 135 A HA 0.967 5.267 4.320 -0.033 0.000 0.317 135 A C -0.475 177.042 177.584 -0.112 0.000 1.094 135 A CA -0.520 51.442 52.037 -0.125 0.000 0.764 135 A CB 1.112 20.049 19.000 -0.105 0.000 1.230 135 A HN 1.909 nan 8.150 nan 0.000 0.448 136 I N -1.459 119.040 120.570 -0.118 0.000 3.067 136 I HA 0.635 4.785 4.170 -0.033 0.000 0.312 136 I C -0.882 175.158 176.117 -0.128 0.000 1.073 136 I CA -0.940 60.286 61.300 -0.123 0.000 1.016 136 I CB 1.992 39.890 38.000 -0.169 0.000 1.227 136 I HN 0.442 nan 8.210 nan 0.000 0.456 137 D N 2.637 122.959 120.400 -0.130 0.000 2.339 137 D HA 0.458 5.079 4.640 -0.033 0.000 0.241 137 D C 0.202 176.310 176.300 -0.320 0.000 1.183 137 D CA -0.145 53.783 54.000 -0.119 0.000 0.859 137 D CB 1.533 42.345 40.800 0.021 0.000 1.067 137 D HN 0.725 nan 8.370 nan 0.000 0.484 138 A N 2.894 125.476 122.820 -0.396 0.000 2.535 138 A HA 0.403 4.704 4.320 -0.033 0.000 0.273 138 A C 1.516 178.990 177.584 -0.183 0.000 1.267 138 A CA 0.101 51.722 52.037 -0.694 0.000 0.940 138 A CB 0.298 18.805 19.000 -0.822 0.000 1.101 138 A HN 0.549 nan 8.150 nan 0.000 0.521 139 G N -1.046 107.657 108.800 -0.162 0.000 2.777 139 G HA2 0.197 4.137 3.960 -0.033 0.000 0.211 139 G HA3 0.197 4.137 3.960 -0.033 0.000 0.211 139 G C 0.398 175.181 174.900 -0.194 0.000 1.149 139 G CA 0.068 45.059 45.100 -0.182 0.000 0.785 139 G HN 0.633 nan 8.290 nan 0.000 0.536 140 H N -0.683 118.448 119.070 0.102 0.000 2.481 140 H HA 0.285 4.821 4.556 -0.033 0.000 0.339 140 H C 1.297 176.693 175.328 0.114 0.000 1.131 140 H CA -0.078 56.049 56.048 0.131 0.000 1.301 140 H CB 2.012 31.904 29.762 0.217 0.000 1.476 140 H HN 0.179 nan 8.280 nan 0.000 0.529 141 E N 1.319 121.582 120.200 0.104 0.000 2.110 141 E HA -0.202 4.129 4.350 -0.033 0.000 0.193 141 E C 1.493 177.952 176.600 -0.236 0.000 0.988 141 E CA 1.513 57.785 56.400 -0.212 0.000 0.804 141 E CB 0.140 29.702 29.700 -0.230 0.000 0.745 141 E HN 0.701 nan 8.360 nan 0.000 0.458 142 S N -0.415 115.367 115.700 0.136 0.000 2.453 142 S HA -0.112 4.338 4.470 -0.033 0.000 0.231 142 S C 1.762 176.635 174.600 0.455 0.000 1.005 142 S CA 0.438 58.824 58.200 0.310 0.000 0.949 142 S CB -0.441 62.998 63.200 0.399 0.000 0.774 142 S HN 0.395 nan 8.310 nan 0.000 0.510 143 F N 1.677 121.793 119.950 0.276 0.000 2.206 143 F HA 0.185 4.696 4.527 -0.027 0.000 0.298 143 F C 1.751 177.828 175.800 0.462 0.000 1.090 143 F CA 0.550 58.595 58.000 0.075 0.000 1.323 143 F CB -0.270 38.688 39.000 -0.070 0.000 1.028 143 F HN 0.128 nan 8.300 nan 0.000 0.492 144 L N -0.620 120.830 121.223 0.378 0.000 2.046 144 L HA -0.191 4.130 4.340 -0.033 0.000 0.208 144 L C 1.811 179.039 176.870 0.597 0.000 1.077 144 L CA 1.726 56.791 54.840 0.375 0.000 0.747 144 L CB -1.306 40.710 42.059 -0.072 0.000 0.896 144 L HN 0.061 nan 8.230 nan 0.000 0.432 145 F N -2.555 117.565 119.950 0.283 0.000 2.765 145 F HA 0.119 4.627 4.527 -0.032 0.000 0.302 145 F C 0.761 176.573 175.800 0.020 0.000 1.111 145 F CA -1.581 56.503 58.000 0.139 0.000 1.359 145 F CB -1.752 37.313 39.000 0.109 0.000 1.097 145 F HN -0.055 nan 8.300 nan 0.000 0.577 146 Y N 2.236 122.563 120.300 0.046 0.000 2.712 146 Y HA 0.050 4.587 4.550 -0.021 0.000 0.333 146 Y C 1.003 176.634 175.900 -0.448 0.000 1.225 146 Y CA 0.358 58.328 58.100 -0.217 0.000 1.499 146 Y CB 0.530 38.721 38.460 -0.448 0.000 1.288 146 Y HN 0.068 nan 8.280 nan 0.000 0.575 147 K N 2.988 122.688 120.400 -1.165 0.000 2.485 147 K HA 0.172 4.472 4.320 -0.033 0.000 0.200 147 K C -0.372 175.633 176.600 -0.992 0.000 1.352 147 K CA 0.194 55.960 56.287 -0.870 0.000 0.953 147 K CB 0.824 33.063 32.500 -0.435 0.000 1.387 147 K HN 0.726 nan 8.250 nan 0.000 0.512 148 E N -0.757 118.801 120.200 -1.070 0.000 2.439 148 E HA 0.404 4.734 4.350 -0.033 0.000 0.279 148 E C -0.865 175.582 176.600 -0.255 0.000 1.077 148 E CA -0.313 55.753 56.400 -0.556 0.000 0.849 148 E CB 1.522 31.053 29.700 -0.282 0.000 1.408 148 E HN 0.152 nan 8.360 nan 0.000 0.457 149 G N 0.515 109.299 108.800 -0.028 0.000 2.681 149 G HA2 -0.179 3.762 3.960 -0.033 0.000 0.220 149 G HA3 -0.179 3.762 3.960 -0.033 0.000 0.220 149 G C -0.577 174.463 174.900 0.234 0.000 1.353 149 G CA -0.270 44.881 45.100 0.085 0.000 0.872 149 G HN 0.552 nan 8.290 nan 0.000 0.557 150 I N 0.535 121.252 120.570 0.245 0.000 2.371 150 I HA 0.345 4.495 4.170 -0.033 0.000 0.290 150 I C 0.063 176.433 176.117 0.421 0.000 1.028 150 I CA -0.511 60.951 61.300 0.270 0.000 1.345 150 I CB 1.220 39.376 38.000 0.260 0.000 1.407 150 I HN 0.517 nan 8.210 nan 0.000 0.501 151 Y N 7.350 127.763 120.300 0.188 0.000 2.350 151 Y HA 0.406 4.935 4.550 -0.035 0.000 0.340 151 Y C -1.059 174.941 175.900 0.167 0.000 1.006 151 Y CA -0.654 57.581 58.100 0.224 0.000 1.166 151 Y CB 0.629 39.100 38.460 0.017 0.000 1.168 151 Y HN 0.308 nan 8.280 nan 0.000 0.502 152 F N 5.369 124.981 119.950 -0.564 0.000 2.361 152 F HA 0.252 4.757 4.527 -0.036 0.000 0.364 152 F C 0.329 175.732 175.800 -0.662 0.000 1.120 152 F CA -0.914 56.836 58.000 -0.417 0.000 1.102 152 F CB 0.709 39.583 39.000 -0.210 0.000 1.183 152 F HN 0.393 nan 8.300 nan 0.000 0.476 153 E N 4.940 124.989 120.200 -0.253 0.000 2.558 153 E HA -0.050 4.281 4.350 -0.033 0.000 0.255 153 E C -1.670 174.868 176.600 -0.104 0.000 0.968 153 E CA -0.697 55.640 56.400 -0.105 0.000 0.939 153 E CB 0.637 30.365 29.700 0.046 0.000 0.921 153 E HN 0.409 nan 8.360 nan 0.000 0.477 154 P HA -0.005 nan 4.420 nan 0.000 0.230 154 P C -0.544 176.693 177.300 -0.106 0.000 1.168 154 P CA 0.677 63.669 63.100 -0.181 0.000 0.793 154 P CB 0.482 31.996 31.700 -0.309 0.000 0.851 155 D N -2.443 117.902 120.400 -0.090 0.000 2.559 155 D HA 0.360 4.981 4.640 -0.033 0.000 0.250 155 D C -1.366 174.956 176.300 0.036 0.000 1.135 155 D CA -0.900 53.102 54.000 0.002 0.000 0.955 155 D CB 0.537 41.359 40.800 0.038 0.000 1.442 155 D HN -0.243 nan 8.370 nan 0.000 0.471 156 c N 0.698 119.326 118.600 0.046 0.000 2.322 156 c HA 0.846 5.396 4.570 -0.033 0.000 0.324 156 c C -0.889 173.230 174.090 0.048 0.000 1.284 156 c CA -0.029 56.330 56.329 0.050 0.000 1.606 156 c CB -0.264 42.276 42.510 0.050 0.000 2.251 156 c HN 0.561 nan 8.230 nan 0.000 0.502 157 S N 3.364 119.092 115.700 0.047 0.000 2.545 157 S HA 0.200 4.651 4.470 -0.033 0.000 0.259 157 S C 0.427 175.043 174.600 0.026 0.000 1.092 157 S CA 0.198 58.421 58.200 0.040 0.000 1.054 157 S CB 1.249 64.482 63.200 0.055 0.000 1.146 157 S HN 0.922 nan 8.310 nan 0.000 0.447 158 S N 3.017 118.726 115.700 0.015 0.000 2.368 158 S HA -0.097 4.353 4.470 -0.033 0.000 0.225 158 S C 1.431 176.028 174.600 -0.004 0.000 1.030 158 S CA 1.879 60.081 58.200 0.003 0.000 0.999 158 S CB -0.394 62.806 63.200 0.001 0.000 0.844 158 S HN 0.844 nan 8.310 nan 0.000 0.459 159 E N -0.216 119.983 120.200 -0.002 0.000 2.338 159 E HA -0.094 4.236 4.350 -0.033 0.000 0.197 159 E C 0.759 177.353 176.600 -0.010 0.000 1.007 159 E CA 0.968 57.363 56.400 -0.008 0.000 0.849 159 E CB 0.043 29.741 29.700 -0.005 0.000 0.774 159 E HN 0.509 nan 8.360 nan 0.000 0.506 160 D N -0.532 119.865 120.400 -0.004 0.000 2.350 160 D HA 0.038 4.659 4.640 -0.033 0.000 0.213 160 D C 0.029 176.318 176.300 -0.019 0.000 1.031 160 D CA 0.349 54.342 54.000 -0.012 0.000 0.861 160 D CB 0.267 41.068 40.800 0.000 0.000 0.926 160 D HN 0.156 nan 8.370 nan 0.000 0.520 161 M N 1.554 121.143 119.600 -0.018 0.000 2.974 161 M HA 0.107 4.567 4.480 -0.033 0.000 0.301 161 M C -0.311 175.966 176.300 -0.039 0.000 1.409 161 M CA 0.057 55.337 55.300 -0.034 0.000 1.515 161 M CB 0.259 32.839 32.600 -0.034 0.000 1.163 161 M HN -0.165 nan 8.290 nan 0.000 0.520 162 D N -1.641 118.743 120.400 -0.025 0.000 2.594 162 D HA 0.037 4.658 4.640 -0.033 0.000 0.256 162 D C -0.165 176.154 176.300 0.031 0.000 1.393 162 D CA -0.280 53.712 54.000 -0.014 0.000 0.797 162 D CB -0.176 40.619 40.800 -0.008 0.000 1.110 162 D HN 0.416 nan 8.370 nan 0.000 0.495 163 H N 0.658 119.666 119.070 -0.102 0.000 2.623 163 H HA 0.615 5.151 4.556 -0.033 0.000 0.299 163 H C 0.307 175.551 175.328 -0.140 0.000 1.052 163 H CA -0.426 55.552 56.048 -0.116 0.000 1.231 163 H CB 1.004 30.651 29.762 -0.191 0.000 1.389 163 H HN 0.096 nan 8.280 nan 0.000 0.469 164 G N 4.250 112.795 108.800 -0.425 0.000 2.378 164 G HA2 0.455 4.395 3.960 -0.033 0.000 0.255 164 G HA3 0.455 4.395 3.960 -0.033 0.000 0.255 164 G C -0.346 174.257 174.900 -0.495 0.000 1.270 164 G CA 0.287 45.179 45.100 -0.346 0.000 0.876 164 G HN 0.703 nan 8.290 nan 0.000 0.521 165 V N 0.556 120.283 119.914 -0.312 0.000 3.105 165 V HA 0.846 4.946 4.120 -0.033 0.000 0.311 165 V C -1.031 174.990 176.094 -0.122 0.000 1.287 165 V CA -1.397 60.751 62.300 -0.253 0.000 1.066 165 V CB 1.776 33.468 31.823 -0.218 0.000 1.105 165 V HN 0.672 nan 8.190 nan 0.000 0.462 166 L N 0.889 122.070 121.223 -0.070 0.000 2.372 166 L HA 0.725 5.046 4.340 -0.033 0.000 0.274 166 L C -0.678 176.235 176.870 0.071 0.000 0.988 166 L CA -0.312 54.532 54.840 0.008 0.000 0.833 166 L CB 1.661 43.737 42.059 0.028 0.000 1.236 166 L HN 0.636 nan 8.230 nan 0.000 0.410 167 V N 6.189 126.153 119.914 0.083 0.000 2.405 167 V HA 0.133 4.233 4.120 -0.033 0.000 0.264 167 V C 0.948 177.202 176.094 0.267 0.000 1.048 167 V CA 0.288 62.688 62.300 0.167 0.000 0.966 167 V CB 1.136 33.003 31.823 0.073 0.000 1.015 167 V HN 0.690 nan 8.190 nan 0.000 0.477 168 V N 2.273 122.396 119.914 0.349 0.000 3.578 168 V HA 0.807 4.907 4.120 -0.033 0.000 0.290 168 V C 0.654 177.008 176.094 0.433 0.000 1.376 168 V CA 0.753 63.301 62.300 0.414 0.000 1.083 168 V CB -0.063 31.999 31.823 0.397 0.000 0.911 168 V HN 0.947 nan 8.190 nan 0.000 0.433 169 G N -0.041 108.989 108.800 0.384 0.000 2.320 169 G HA2 0.528 4.468 3.960 -0.033 0.000 0.296 169 G HA3 0.528 4.468 3.960 -0.033 0.000 0.296 169 G C -1.676 173.422 174.900 0.329 0.000 1.306 169 G CA -0.155 45.062 45.100 0.196 0.000 0.836 169 G HN 0.940 nan 8.290 nan 0.000 0.517 170 Y N -2.234 118.089 120.300 0.037 0.000 2.625 170 Y HA 0.920 5.450 4.550 -0.033 0.000 0.338 170 Y C 0.369 176.042 175.900 -0.377 0.000 1.123 170 Y CA -0.585 57.404 58.100 -0.186 0.000 1.046 170 Y CB 1.350 39.588 38.460 -0.370 0.000 1.299 170 Y HN 1.687 nan 8.280 nan 0.000 0.464 171 G N 0.512 108.956 108.800 -0.594 0.000 2.529 171 G HA2 0.532 4.472 3.960 -0.033 0.000 0.238 171 G HA3 0.532 4.472 3.960 -0.033 0.000 0.238 171 G C -2.081 172.480 174.900 -0.564 0.000 1.207 171 G CA -0.356 44.452 45.100 -0.487 0.000 0.928 171 G HN 1.193 nan 8.290 nan 0.000 0.495 172 F N -1.358 118.309 119.950 -0.471 0.000 2.619 172 F HA 0.869 5.379 4.527 -0.028 0.000 0.308 172 F C 0.439 176.340 175.800 0.169 0.000 1.097 172 F CA -1.033 56.881 58.000 -0.143 0.000 0.953 172 F CB 1.901 40.845 39.000 -0.093 0.000 1.287 172 F HN 0.527 nan 8.300 nan 0.000 0.446 173 E N 1.151 121.565 120.200 0.356 0.000 2.028 173 E HA 0.016 4.346 4.350 -0.033 0.000 0.190 173 E C 1.280 177.967 176.600 0.146 0.000 0.984 173 E CA 1.300 57.829 56.400 0.214 0.000 0.800 173 E CB -0.023 29.802 29.700 0.207 0.000 0.758 173 E HN 0.650 nan 8.360 nan 0.000 0.448 174 S N -1.305 114.570 115.700 0.292 0.000 2.680 174 S HA -0.073 4.377 4.470 -0.033 0.000 0.249 174 S C 1.255 175.988 174.600 0.221 0.000 1.358 174 S CA 0.704 59.042 58.200 0.231 0.000 0.963 174 S CB 0.300 63.631 63.200 0.217 0.000 0.984 174 S HN 0.304 nan 8.310 nan 0.000 0.584 175 T N -0.209 114.446 114.554 0.168 0.000 3.148 175 T HA 0.157 4.487 4.350 -0.033 0.000 0.253 175 T C 1.269 176.093 174.700 0.207 0.000 1.134 175 T CA 0.718 62.921 62.100 0.171 0.000 1.051 175 T CB -0.195 68.727 68.868 0.091 0.000 0.959 175 T HN 0.523 nan 8.240 nan 0.000 0.525 176 E N 0.862 121.174 120.200 0.187 0.000 2.046 176 E HA 0.335 4.665 4.350 -0.033 0.000 0.199 176 E C 0.167 176.652 176.600 -0.191 0.000 0.948 176 E CA 0.614 57.035 56.400 0.035 0.000 0.876 176 E CB 0.313 30.019 29.700 0.010 0.000 0.901 176 E HN 0.245 nan 8.360 nan 0.000 0.479 177 S N -0.568 114.941 115.700 -0.317 0.000 3.106 177 S HA -0.109 4.341 4.470 -0.033 0.000 0.834 177 S C -0.605 173.736 174.600 -0.431 0.000 0.974 177 S CA 1.208 58.847 58.200 -0.936 0.000 1.309 177 S CB -1.070 61.025 63.200 -1.842 0.000 0.923 177 S HN 0.811 nan 8.310 nan 0.000 0.250 178 D N 0.450 120.634 120.400 -0.360 0.000 3.028 178 D HA -0.222 4.398 4.640 -0.033 0.000 0.211 178 D C -0.262 175.968 176.300 -0.116 0.000 1.136 178 D CA 2.241 56.123 54.000 -0.198 0.000 0.987 178 D CB -2.006 38.693 40.800 -0.167 0.000 1.128 178 D HN 0.701 nan 8.370 nan 0.000 0.406 179 N N 0.224 118.872 118.700 -0.086 0.000 2.229 179 N HA 0.450 5.170 4.740 -0.033 0.000 0.298 179 N C -0.461 175.098 175.510 0.082 0.000 1.114 179 N CA -0.124 52.927 53.050 0.002 0.000 0.776 179 N CB 1.172 39.670 38.487 0.018 0.000 1.501 179 N HN 0.263 nan 8.380 nan 0.000 0.474 180 N N -0.407 118.359 118.700 0.110 0.000 2.738 180 N HA -0.214 4.507 4.740 -0.033 0.000 0.249 180 N C -1.074 174.549 175.510 0.188 0.000 1.047 180 N CA 0.720 53.876 53.050 0.177 0.000 0.707 180 N CB -0.983 37.629 38.487 0.209 0.000 0.937 180 N HN 0.443 nan 8.380 nan 0.000 0.545 181 K N 0.765 121.204 120.400 0.065 0.000 2.258 181 K HA 0.399 4.699 4.320 -0.033 0.000 0.264 181 K C -0.134 176.452 176.600 -0.025 0.000 1.007 181 K CA -0.156 56.101 56.287 -0.049 0.000 0.941 181 K CB 0.427 32.817 32.500 -0.183 0.000 0.966 181 K HN 0.353 nan 8.250 nan 0.000 0.480 182 Y N -2.034 118.195 120.300 -0.118 0.000 2.581 182 Y HA 0.459 4.993 4.550 -0.027 0.000 0.337 182 Y C -1.762 174.062 175.900 -0.127 0.000 1.108 182 Y CA -1.769 56.270 58.100 -0.101 0.000 1.033 182 Y CB 0.464 38.939 38.460 0.026 0.000 1.318 182 Y HN 0.479 nan 8.280 nan 0.000 0.459 183 W N 3.506 124.983 121.300 0.294 0.000 2.315 183 W HA 0.565 5.205 4.660 -0.034 0.000 0.316 183 W C -0.478 176.296 176.519 0.426 0.000 1.211 183 W CA -0.769 56.757 57.345 0.301 0.000 1.201 183 W CB 1.079 30.661 29.460 0.202 0.000 1.184 183 W HN 0.503 nan 8.180 nan 0.000 0.544 184 L N 4.091 125.692 121.223 0.630 0.000 2.278 184 L HA 0.404 4.724 4.340 -0.033 0.000 0.287 184 L C -0.674 176.469 176.870 0.456 0.000 1.072 184 L CA -0.464 54.677 54.840 0.502 0.000 0.819 184 L CB 0.323 42.618 42.059 0.394 0.000 1.176 184 L HN 0.195 nan 8.230 nan 0.000 0.435 185 V N 5.460 125.620 119.914 0.410 0.000 2.444 185 V HA 0.275 4.376 4.120 -0.033 0.000 0.294 185 V C 0.016 176.201 176.094 0.152 0.000 1.022 185 V CA -0.900 61.562 62.300 0.270 0.000 0.850 185 V CB 1.812 33.756 31.823 0.201 0.000 0.992 185 V HN 0.605 nan 8.190 nan 0.000 0.426 186 K N 4.169 124.551 120.400 -0.030 0.000 2.285 186 K HA 0.281 4.581 4.320 -0.033 0.000 0.286 186 K C -0.205 176.223 176.600 -0.286 0.000 1.072 186 K CA -0.318 55.691 56.287 -0.464 0.000 0.913 186 K CB 0.600 32.867 32.500 -0.389 0.000 1.067 186 K HN 0.690 nan 8.250 nan 0.000 0.479 187 N N 0.920 119.447 118.700 -0.288 0.000 2.413 187 N HA 0.119 4.839 4.740 -0.033 0.000 0.266 187 N C -0.452 174.860 175.510 -0.329 0.000 1.238 187 N CA -0.306 52.533 53.050 -0.352 0.000 0.972 187 N CB 1.256 39.415 38.487 -0.546 0.000 1.210 187 N HN 0.561 nan 8.380 nan 0.000 0.547 188 S N -0.164 115.287 115.700 -0.415 0.000 2.525 188 S HA 0.260 4.710 4.470 -0.033 0.000 0.242 188 S C -0.376 174.130 174.600 -0.158 0.000 1.164 188 S CA -0.679 57.300 58.200 -0.368 0.000 1.154 188 S CB -0.528 62.328 63.200 -0.574 0.000 0.875 188 S HN 0.521 nan 8.310 nan 0.000 0.482 189 W N 2.275 123.419 121.300 -0.260 0.000 3.067 189 W HA 0.592 5.230 4.660 -0.037 0.000 0.417 189 W C 1.153 177.635 176.519 -0.062 0.000 1.029 189 W CA -0.549 56.667 57.345 -0.216 0.000 1.992 189 W CB -0.425 28.813 29.460 -0.370 0.000 1.122 189 W HN 0.752 nan 8.180 nan 0.000 0.681 190 G N 1.686 110.558 108.800 0.121 0.000 2.829 190 G HA2 -0.311 3.630 3.960 -0.033 0.000 0.628 190 G HA3 -0.311 3.630 3.960 -0.033 0.000 0.628 190 G C 0.767 175.769 174.900 0.171 0.000 1.412 190 G CA 0.022 45.185 45.100 0.106 0.000 0.864 190 G HN 0.380 nan 8.290 nan 0.000 0.544 191 E N -0.573 119.705 120.200 0.130 0.000 2.478 191 E HA 0.084 4.414 4.350 -0.033 0.000 0.194 191 E C 1.475 178.153 176.600 0.130 0.000 1.045 191 E CA 1.077 57.558 56.400 0.135 0.000 0.868 191 E CB 0.029 29.790 29.700 0.102 0.000 0.885 191 E HN 0.666 nan 8.360 nan 0.000 0.505 192 E N 0.403 120.685 120.200 0.137 0.000 2.442 192 E HA -0.053 4.278 4.350 -0.033 0.000 0.195 192 E C -0.080 176.613 176.600 0.155 0.000 1.030 192 E CA -0.023 56.442 56.400 0.107 0.000 0.869 192 E CB -0.073 29.675 29.700 0.080 0.000 0.857 192 E HN 0.301 nan 8.360 nan 0.000 0.505 193 W N 2.329 123.677 121.300 0.080 0.000 2.272 193 W HA 0.354 5.003 4.660 -0.019 0.000 0.318 193 W C 1.101 177.679 176.519 0.098 0.000 1.255 193 W CA 1.499 58.914 57.345 0.117 0.000 1.200 193 W CB 0.562 30.163 29.460 0.236 0.000 1.170 193 W HN 0.307 nan 8.180 nan 0.000 0.549 194 G N 4.544 112.774 108.800 -0.951 0.000 2.547 194 G HA2 -0.367 3.574 3.960 -0.033 0.000 0.271 194 G HA3 -0.367 3.574 3.960 -0.033 0.000 0.271 194 G C -0.232 174.428 174.900 -0.400 0.000 1.209 194 G CA 0.270 44.765 45.100 -1.008 0.000 0.959 194 G HN 0.974 nan 8.290 nan 0.000 0.563 195 M N 2.122 121.624 119.600 -0.164 0.000 3.028 195 M HA 0.492 4.952 4.480 -0.033 0.000 0.296 195 M C 1.230 177.589 176.300 0.098 0.000 1.314 195 M CA 1.175 56.448 55.300 -0.044 0.000 1.383 195 M CB -0.613 31.988 32.600 0.003 0.000 1.128 195 M HN 2.538 nan 8.290 nan 0.000 0.544 196 G N 1.818 110.664 108.800 0.077 0.000 2.225 196 G HA2 -0.232 3.708 3.960 -0.033 0.000 0.267 196 G HA3 -0.232 3.708 3.960 -0.033 0.000 0.267 196 G C 0.729 175.787 174.900 0.264 0.000 1.024 196 G CA 0.245 45.440 45.100 0.160 0.000 0.784 196 G HN 1.591 nan 8.290 nan 0.000 0.507 197 G N -2.937 106.008 108.800 0.242 0.000 2.176 197 G HA2 -0.188 3.752 3.960 -0.033 0.000 0.232 197 G HA3 -0.188 3.752 3.960 -0.033 0.000 0.232 197 G C 0.224 175.241 174.900 0.196 0.000 0.986 197 G CA 0.649 45.917 45.100 0.280 0.000 0.643 197 G HN 1.212 nan 8.290 nan 0.000 0.522 198 Y N -1.127 119.299 120.300 0.211 0.000 2.534 198 Y HA 0.738 5.268 4.550 -0.034 0.000 0.329 198 Y C 0.358 176.354 175.900 0.160 0.000 1.154 198 Y CA -0.510 57.710 58.100 0.199 0.000 1.192 198 Y CB 2.300 40.833 38.460 0.120 0.000 1.275 198 Y HN 0.408 nan 8.280 nan 0.000 0.491 199 V N 2.196 122.281 119.914 0.285 0.000 2.808 199 V HA 0.466 4.566 4.120 -0.033 0.000 0.308 199 V C -1.550 174.604 176.094 0.100 0.000 1.099 199 V CA -1.130 61.178 62.300 0.013 0.000 0.920 199 V CB 1.876 33.539 31.823 -0.268 0.000 1.014 199 V HN 0.720 nan 8.190 nan 0.000 0.425 200 K N 7.268 127.694 120.400 0.042 0.000 2.262 200 K HA 0.573 4.873 4.320 -0.033 0.000 0.282 200 K C -0.582 176.103 176.600 0.141 0.000 1.066 200 K CA -0.236 56.077 56.287 0.043 0.000 0.901 200 K CB 1.069 33.375 32.500 -0.323 0.000 1.089 200 K HN 0.630 nan 8.250 nan 0.000 0.476 201 M N 2.299 122.070 119.600 0.285 0.000 2.268 201 M HA 0.299 4.759 4.480 -0.033 0.000 0.344 201 M C 0.086 176.511 176.300 0.207 0.000 1.106 201 M CA -0.862 54.608 55.300 0.283 0.000 1.010 201 M CB 1.696 34.506 32.600 0.350 0.000 1.649 201 M HN 0.612 nan 8.290 nan 0.000 0.443 202 A N 3.819 126.587 122.820 -0.087 0.000 2.566 202 A HA 0.108 4.408 4.320 -0.033 0.000 0.245 202 A C 0.057 177.592 177.584 -0.082 0.000 1.056 202 A CA 0.528 52.346 52.037 -0.366 0.000 0.757 202 A CB -0.068 18.249 19.000 -1.138 0.000 0.979 202 A HN 0.847 nan 8.150 nan 0.000 0.508 203 K N 2.239 122.561 120.400 -0.130 0.000 2.318 203 K HA 0.420 4.720 4.320 -0.033 0.000 0.249 203 K C -1.013 175.487 176.600 -0.166 0.000 0.942 203 K CA -0.518 55.658 56.287 -0.184 0.000 0.808 203 K CB 1.008 33.039 32.500 -0.780 0.000 1.189 203 K HN 0.581 nan 8.250 nan 0.000 0.428 204 D N 2.159 122.503 120.400 -0.093 0.000 2.697 204 D HA -0.161 4.459 4.640 -0.033 0.000 0.238 204 D C -0.646 175.604 176.300 -0.083 0.000 1.152 204 D CA 0.896 54.841 54.000 -0.092 0.000 0.666 204 D CB -0.591 40.115 40.800 -0.156 0.000 1.037 204 D HN 0.581 nan 8.370 nan 0.000 0.423 205 R N 0.346 120.814 120.500 -0.052 0.000 2.726 205 R HA 0.334 4.654 4.340 -0.033 0.000 0.272 205 R C 1.904 178.124 176.300 -0.134 0.000 1.097 205 R CA -0.531 55.544 56.100 -0.042 0.000 1.198 205 R CB 0.906 31.214 30.300 0.012 0.000 1.114 205 R HN 0.184 nan 8.270 nan 0.000 0.550 206 R N 0.764 121.202 120.500 -0.103 0.000 2.290 206 R HA -0.026 4.295 4.340 -0.033 0.000 0.197 206 R C 0.178 176.389 176.300 -0.148 0.000 0.913 206 R CA 1.069 57.049 56.100 -0.201 0.000 1.040 206 R CB -0.215 30.042 30.300 -0.071 0.000 0.992 206 R HN 0.752 nan 8.270 nan 0.000 0.500 207 N N -0.396 118.304 118.700 -0.001 0.000 2.383 207 N HA -0.043 4.677 4.740 -0.033 0.000 0.192 207 N C -0.608 175.053 175.510 0.250 0.000 1.141 207 N CA 0.008 53.150 53.050 0.153 0.000 0.851 207 N CB -0.345 38.209 38.487 0.111 0.000 0.976 207 N HN 0.274 nan 8.380 nan 0.000 0.465 208 H N -2.686 116.410 119.070 0.043 0.000 2.958 208 H HA -0.202 4.335 4.556 -0.032 0.000 0.274 208 H C -0.529 174.825 175.328 0.044 0.000 1.184 208 H CA 0.625 56.697 56.048 0.041 0.000 1.143 208 H CB -2.213 27.568 29.762 0.031 0.000 1.297 208 H HN 0.520 nan 8.280 nan 0.000 0.356 209 c N 1.694 120.375 118.600 0.136 0.000 2.373 209 c HA 0.620 5.170 4.570 -0.033 0.000 0.354 209 c C 1.605 175.751 174.090 0.093 0.000 1.249 209 c CA 0.395 56.784 56.329 0.100 0.000 1.784 209 c CB -1.064 41.495 42.510 0.080 0.000 2.408 209 c HN 0.647 nan 8.230 nan 0.000 0.542 210 G N 3.875 112.728 108.800 0.088 0.000 2.531 210 G HA2 0.539 4.479 3.960 -0.033 0.000 0.281 210 G HA3 0.539 4.479 3.960 -0.033 0.000 0.281 210 G C 0.258 175.188 174.900 0.049 0.000 1.382 210 G CA -0.075 45.080 45.100 0.093 0.000 1.045 210 G HN 1.078 nan 8.290 nan 0.000 0.533 211 I N -4.160 116.404 120.570 -0.011 0.000 4.541 211 I HA 0.485 4.635 4.170 -0.033 0.000 0.337 211 I C 1.386 177.402 176.117 -0.169 0.000 1.338 211 I CA -0.104 61.141 61.300 -0.092 0.000 1.244 211 I CB 1.092 39.014 38.000 -0.129 0.000 1.417 211 I HN 0.295 nan 8.210 nan 0.000 0.501 212 A N 1.138 123.867 122.820 -0.152 0.000 2.478 212 A HA 0.266 4.566 4.320 -0.033 0.000 0.239 212 A C 1.875 179.411 177.584 -0.080 0.000 1.480 212 A CA 0.753 52.702 52.037 -0.146 0.000 1.308 212 A CB -0.789 18.148 19.000 -0.105 0.000 0.899 212 A HN 0.521 nan 8.150 nan 0.000 0.600 213 S N 0.552 116.205 115.700 -0.079 0.000 2.444 213 S HA -0.084 4.366 4.470 -0.033 0.000 0.225 213 S C 1.327 175.896 174.600 -0.052 0.000 1.042 213 S CA 1.656 59.822 58.200 -0.056 0.000 1.132 213 S CB -0.190 62.973 63.200 -0.061 0.000 1.099 213 S HN 1.210 nan 8.310 nan 0.000 0.417 214 A N 0.441 123.222 122.820 -0.065 0.000 3.150 214 A HA 0.763 5.064 4.320 -0.033 0.000 0.328 214 A C -0.090 177.468 177.584 -0.044 0.000 1.104 214 A CA -0.042 51.959 52.037 -0.061 0.000 0.937 214 A CB -0.054 18.890 19.000 -0.093 0.000 1.073 214 A HN 0.695 nan 8.150 nan 0.000 0.497 215 A N 1.244 124.053 122.820 -0.019 0.000 2.401 215 A HA 0.754 5.055 4.320 -0.033 0.000 0.259 215 A C 0.571 178.200 177.584 0.076 0.000 1.103 215 A CA 0.490 52.535 52.037 0.013 0.000 0.789 215 A CB 0.111 19.113 19.000 0.003 0.000 1.035 215 A HN 1.882 nan 8.150 nan 0.000 0.491 216 S N 0.585 116.368 115.700 0.138 0.000 2.615 216 S HA 0.729 5.180 4.470 -0.033 0.000 0.268 216 S C -1.071 173.701 174.600 0.287 0.000 1.146 216 S CA -0.539 57.773 58.200 0.187 0.000 0.818 216 S CB 0.741 64.064 63.200 0.206 0.000 1.111 216 S HN 1.791 nan 8.310 nan 0.000 0.465 217 Y N -1.618 118.738 120.300 0.094 0.000 2.534 217 Y HA 0.882 5.412 4.550 -0.033 0.000 0.345 217 Y C -3.312 172.382 175.900 -0.342 0.000 1.031 217 Y CA -2.675 55.369 58.100 -0.093 0.000 1.022 217 Y CB 1.045 39.467 38.460 -0.063 0.000 1.292 217 Y HN 0.572 nan 8.280 nan 0.000 0.459 218 P HA 0.162 nan 4.420 nan 0.000 0.275 218 P C -0.393 176.795 177.300 -0.186 0.000 1.228 218 P CA -0.070 62.619 63.100 -0.684 0.000 0.786 218 P CB 1.469 32.660 31.700 -0.847 0.000 0.927 219 T N -0.722 113.750 114.554 -0.137 0.000 2.907 219 T HA 0.620 4.950 4.350 -0.033 0.000 0.284 219 T C 0.340 175.021 174.700 -0.031 0.000 1.004 219 T CA -0.586 61.493 62.100 -0.035 0.000 1.063 219 T CB 0.912 69.752 68.868 -0.048 0.000 0.992 219 T HN 0.404 nan 8.240 nan 0.000 0.483 220 V N 0.000 119.908 119.914 -0.009 0.000 2.409 220 V HA 0.000 4.100 4.120 -0.033 0.000 0.244 220 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 220 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556