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 2ggl_1_C DATA FIRST_RESID 3 DATA SEQUENCE RQMILAVGQQ GPIARAETRE QVVGRLLDML TNAASRGVNF IVFPELALTT DATA SEQUENCE FFPRWHFTDE AELDSFYETE MPGPVVRPLF ETAAELGIGF NLGYAELVVE DATA SEQUENCE GGVKRRFNTS ILVDKSGKIV GKYRKIHLPG HKEYEAYRPF QHLEKRYFEP DATA SEQUENCE GDLGFPVYDV DAAKMGMFIC NDRRWPETWR VMGLKGAEII CGGYNTPTHN DATA SEQUENCE PPVPQHDHLT SFHHLLSMQC GSYQNGAWSA AAGKVGMEEG CMLLGHSCIV DATA SEQUENCE APTGEIVALT TTLEDEVITA ALDLDRCREL REHIFNFKAH RQPQHYGLIA DATA SEQUENCE EF 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.281 176.300 -0.032 0.000 0.893 3 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 3 R CB 0.000 30.301 30.300 0.001 0.000 0.687 4 Q N 0.930 120.706 119.800 -0.040 0.000 2.377 4 Q HA 0.665 5.005 4.340 0.001 0.000 0.271 4 Q C -0.565 175.386 176.000 -0.082 0.000 1.077 4 Q CA -0.821 54.943 55.803 -0.065 0.000 0.820 4 Q CB 2.845 31.558 28.738 -0.041 0.000 1.347 4 Q HN 0.239 nan 8.270 nan 0.000 0.444 5 M N -0.424 119.100 119.600 -0.128 0.000 2.773 5 M HA 0.553 5.034 4.480 0.001 0.000 0.270 5 M C -1.885 174.338 176.300 -0.129 0.000 1.238 5 M CA -0.998 54.237 55.300 -0.109 0.000 0.832 5 M CB 1.693 34.230 32.600 -0.106 0.000 1.672 5 M HN 0.401 nan 8.290 nan 0.000 0.480 6 I N 2.883 123.406 120.570 -0.077 0.000 2.354 6 I HA 0.467 4.637 4.170 0.001 0.000 0.292 6 I C -1.178 174.915 176.117 -0.038 0.000 0.989 6 I CA -0.606 60.655 61.300 -0.066 0.000 1.188 6 I CB 1.363 39.342 38.000 -0.034 0.000 1.342 6 I HN 0.645 nan 8.210 nan 0.000 0.457 7 L N 6.619 127.811 121.223 -0.052 0.000 2.296 7 L HA 0.795 5.135 4.340 0.001 0.000 0.286 7 L C -0.099 176.786 176.870 0.025 0.000 1.023 7 L CA -0.075 54.768 54.840 0.005 0.000 0.812 7 L CB 1.362 43.398 42.059 -0.038 0.000 1.223 7 L HN 0.729 nan 8.230 nan 0.000 0.421 8 A N 4.346 127.185 122.820 0.032 0.000 2.322 8 A HA 0.871 5.192 4.320 0.001 0.000 0.327 8 A C -1.302 176.285 177.584 0.004 0.000 1.134 8 A CA -0.605 51.436 52.037 0.006 0.000 0.831 8 A CB 1.724 20.703 19.000 -0.035 0.000 1.288 8 A HN 0.490 nan 8.150 nan 0.000 0.472 9 V N 0.706 120.632 119.914 0.020 0.000 2.443 9 V HA 0.542 4.663 4.120 0.001 0.000 0.293 9 V C 0.620 176.734 176.094 0.034 0.000 1.021 9 V CA -0.115 62.203 62.300 0.030 0.000 0.848 9 V CB 1.637 33.526 31.823 0.110 0.000 0.998 9 V HN 1.185 nan 8.190 nan 0.000 0.424 10 G N 4.168 112.975 108.800 0.012 0.000 2.663 10 G HA2 0.344 4.304 3.960 0.001 0.000 0.320 10 G HA3 0.344 4.304 3.960 0.001 0.000 0.320 10 G C -0.074 174.964 174.900 0.229 0.000 0.937 10 G CA -0.214 45.004 45.100 0.196 0.000 1.332 10 G HN 0.709 nan 8.290 nan 0.000 0.461 11 Q N 2.022 121.901 119.800 0.131 0.000 2.373 11 Q HA 0.234 4.575 4.340 0.001 0.000 0.255 11 Q C -0.376 175.656 176.000 0.053 0.000 0.980 11 Q CA -0.010 55.840 55.803 0.079 0.000 0.882 11 Q CB 0.910 29.684 28.738 0.061 0.000 1.249 11 Q HN 0.519 nan 8.270 nan 0.000 0.438 12 Q N 1.563 121.367 119.800 0.006 0.000 2.312 12 Q HA 0.481 4.821 4.340 0.001 0.000 0.263 12 Q C -0.237 175.746 176.000 -0.029 0.000 0.995 12 Q CA -0.568 55.227 55.803 -0.014 0.000 0.853 12 Q CB 2.007 30.729 28.738 -0.027 0.000 1.300 12 Q HN 0.891 nan 8.270 nan 0.000 0.448 13 G N 2.389 111.178 108.800 -0.018 0.000 2.588 13 G HA2 0.312 4.272 3.960 0.001 0.000 0.278 13 G HA3 0.312 4.272 3.960 0.001 0.000 0.278 13 G C -2.468 172.423 174.900 -0.015 0.000 1.307 13 G CA -1.018 44.071 45.100 -0.018 0.000 1.016 13 G HN 0.354 nan 8.290 nan 0.000 0.503 14 P HA 0.141 nan 4.420 nan 0.000 0.266 14 P C -0.465 176.854 177.300 0.033 0.000 1.195 14 P CA 0.280 63.385 63.100 0.008 0.000 0.768 14 P CB 0.614 32.322 31.700 0.013 0.000 0.838 15 I N 1.831 122.439 120.570 0.062 0.000 2.354 15 I HA 0.387 4.558 4.170 0.001 0.000 0.292 15 I C 0.608 176.809 176.117 0.140 0.000 0.989 15 I CA -0.769 60.587 61.300 0.093 0.000 1.188 15 I CB 1.396 39.463 38.000 0.111 0.000 1.342 15 I HN 0.318 nan 8.210 nan 0.000 0.457 16 A N 6.388 129.285 122.820 0.128 0.000 2.407 16 A HA 0.222 4.543 4.320 0.001 0.000 0.248 16 A C 1.534 179.252 177.584 0.223 0.000 1.082 16 A CA -0.192 51.939 52.037 0.157 0.000 0.785 16 A CB 0.332 19.397 19.000 0.108 0.000 1.020 16 A HN 0.924 nan 8.150 nan 0.000 0.489 17 R N 1.250 121.924 120.500 0.289 0.000 2.117 17 R HA -0.203 4.137 4.340 0.001 0.000 0.243 17 R C 1.138 177.586 176.300 0.246 0.000 1.143 17 R CA 1.942 58.267 56.100 0.374 0.000 0.968 17 R CB -0.159 30.311 30.300 0.285 0.000 0.863 17 R HN 0.792 nan 8.270 nan 0.000 0.444 18 A N 0.325 123.228 122.820 0.139 0.000 2.630 18 A HA 0.143 4.464 4.320 0.001 0.000 0.290 18 A C -0.289 177.325 177.584 0.051 0.000 1.267 18 A CA -0.469 51.610 52.037 0.070 0.000 0.950 18 A CB 0.141 19.161 19.000 0.034 0.000 1.144 18 A HN 0.331 nan 8.150 nan 0.000 0.527 19 E N 1.737 121.982 120.200 0.075 0.000 2.290 19 E HA 0.276 4.627 4.350 0.001 0.000 0.277 19 E C 0.325 176.942 176.600 0.030 0.000 1.035 19 E CA -0.113 56.317 56.400 0.050 0.000 0.873 19 E CB 0.683 30.420 29.700 0.063 0.000 1.029 19 E HN 0.477 nan 8.360 nan 0.000 0.419 20 T N 1.742 116.299 114.554 0.004 0.000 2.899 20 T HA 0.196 4.546 4.350 0.001 0.000 0.295 20 T C 1.079 175.770 174.700 -0.015 0.000 1.033 20 T CA -0.517 61.574 62.100 -0.015 0.000 1.084 20 T CB 1.275 70.128 68.868 -0.024 0.000 0.979 20 T HN 0.559 nan 8.240 nan 0.000 0.532 21 R N 0.406 120.891 120.500 -0.025 0.000 2.127 21 R HA -0.122 4.219 4.340 0.001 0.000 0.238 21 R C 2.466 178.745 176.300 -0.034 0.000 1.134 21 R CA 1.687 57.772 56.100 -0.025 0.000 0.975 21 R CB -0.252 30.030 30.300 -0.030 0.000 0.865 21 R HN 0.908 nan 8.270 nan 0.000 0.447 22 E N 0.971 121.150 120.200 -0.034 0.000 2.110 22 E HA -0.254 4.097 4.350 0.001 0.000 0.193 22 E C 1.675 178.253 176.600 -0.038 0.000 0.988 22 E CA 1.330 57.709 56.400 -0.036 0.000 0.804 22 E CB 0.144 29.825 29.700 -0.031 0.000 0.745 22 E HN 0.466 nan 8.360 nan 0.000 0.458 23 Q N -0.080 119.702 119.800 -0.031 0.000 2.137 23 Q HA -0.084 4.257 4.340 0.001 0.000 0.198 23 Q C 2.412 178.387 176.000 -0.042 0.000 0.960 23 Q CA 1.312 57.097 55.803 -0.030 0.000 0.847 23 Q CB 0.181 28.910 28.738 -0.016 0.000 0.915 23 Q HN 0.204 nan 8.270 nan 0.000 0.448 24 V N 0.575 120.464 119.914 -0.041 0.000 2.261 24 V HA -0.243 3.877 4.120 0.001 0.000 0.246 24 V C 2.309 178.335 176.094 -0.113 0.000 1.047 24 V CA 1.537 63.799 62.300 -0.063 0.000 1.015 24 V CB -0.688 31.110 31.823 -0.042 0.000 0.642 24 V HN 0.163 nan 8.190 nan 0.000 0.446 25 V N 1.168 121.020 119.914 -0.105 0.000 2.324 25 V HA -0.247 3.874 4.120 0.001 0.000 0.250 25 V C 2.667 178.679 176.094 -0.137 0.000 1.060 25 V CA 2.311 64.529 62.300 -0.137 0.000 1.042 25 V CB -1.543 30.223 31.823 -0.094 0.000 0.650 25 V HN 0.631 nan 8.190 nan 0.000 0.450 26 G N -0.401 108.343 108.800 -0.094 0.000 2.446 26 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 26 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 26 G C 1.739 176.585 174.900 -0.090 0.000 1.168 26 G CA 0.930 45.983 45.100 -0.078 0.000 0.771 26 G HN 0.438 nan 8.290 nan 0.000 0.551 27 R N -0.289 120.153 120.500 -0.096 0.000 2.081 27 R HA 0.051 4.391 4.340 0.001 0.000 0.235 27 R C 2.683 178.895 176.300 -0.148 0.000 1.131 27 R CA 1.004 57.046 56.100 -0.097 0.000 0.960 27 R CB -0.445 29.805 30.300 -0.083 0.000 0.856 27 R HN 0.340 nan 8.270 nan 0.000 0.436 28 L N 0.447 121.521 121.223 -0.248 0.000 2.017 28 L HA -0.211 4.130 4.340 0.001 0.000 0.208 28 L C 2.381 179.092 176.870 -0.266 0.000 1.073 28 L CA 1.253 55.836 54.840 -0.429 0.000 0.745 28 L CB -0.475 41.191 42.059 -0.655 0.000 0.894 28 L HN 0.209 nan 8.230 nan 0.000 0.432 29 L N -0.343 120.763 121.223 -0.195 0.000 2.081 29 L HA -0.272 4.068 4.340 0.001 0.000 0.212 29 L C 2.167 179.000 176.870 -0.062 0.000 1.080 29 L CA 1.183 55.953 54.840 -0.117 0.000 0.754 29 L CB -0.601 41.401 42.059 -0.094 0.000 0.893 29 L HN 0.331 nan 8.230 nan 0.000 0.433 30 D N -0.651 119.715 120.400 -0.056 0.000 2.264 30 D HA -0.142 4.499 4.640 0.001 0.000 0.208 30 D C 2.254 178.553 176.300 -0.002 0.000 0.966 30 D CA 1.117 55.101 54.000 -0.026 0.000 0.864 30 D CB 0.039 40.825 40.800 -0.025 0.000 0.933 30 D HN 0.389 nan 8.370 nan 0.000 0.499 31 M N -0.149 119.458 119.600 0.012 0.000 2.388 31 M HA 0.009 4.489 4.480 0.001 0.000 0.265 31 M C 2.106 178.455 176.300 0.083 0.000 1.088 31 M CA 0.382 55.724 55.300 0.071 0.000 1.134 31 M CB 0.118 32.807 32.600 0.148 0.000 1.384 31 M HN -0.009 nan 8.290 nan 0.000 0.447 32 L N -0.332 120.935 121.223 0.074 0.000 1.971 32 L HA -0.261 4.080 4.340 0.001 0.000 0.215 32 L C 2.447 179.325 176.870 0.013 0.000 1.072 32 L CA 1.670 56.531 54.840 0.035 0.000 0.758 32 L CB -1.566 40.499 42.059 0.009 0.000 0.889 32 L HN 0.299 nan 8.230 nan 0.000 0.433 33 T N -0.284 114.273 114.554 0.006 0.000 2.527 33 T HA -0.350 4.000 4.350 0.001 0.000 0.258 33 T C 1.742 176.447 174.700 0.008 0.000 1.175 33 T CA 2.225 64.327 62.100 0.004 0.000 1.168 33 T CB -0.655 68.214 68.868 0.001 0.000 0.860 33 T HN 0.371 nan 8.240 nan 0.000 0.429 34 N N 0.950 119.658 118.700 0.014 0.000 2.137 34 N HA -0.184 4.557 4.740 0.001 0.000 0.190 34 N C 2.058 177.577 175.510 0.014 0.000 1.017 34 N CA 1.594 54.654 53.050 0.017 0.000 0.859 34 N CB -0.256 38.245 38.487 0.024 0.000 1.002 34 N HN 0.472 nan 8.380 nan 0.000 0.428 35 A N 0.891 123.718 122.820 0.012 0.000 1.877 35 A HA 0.009 4.329 4.320 0.001 0.000 0.216 35 A C 2.391 179.973 177.584 -0.003 0.000 1.186 35 A CA 1.882 53.918 52.037 -0.001 0.000 0.620 35 A CB -0.946 18.043 19.000 -0.019 0.000 0.822 35 A HN 0.411 nan 8.150 nan 0.000 0.443 36 A N 0.198 123.017 122.820 -0.002 0.000 1.972 36 A HA -0.094 4.226 4.320 0.001 0.000 0.219 36 A C 2.460 180.046 177.584 0.002 0.000 1.169 36 A CA 2.326 54.363 52.037 -0.000 0.000 0.635 36 A CB -0.857 18.144 19.000 0.001 0.000 0.810 36 A HN 1.041 nan 8.150 nan 0.000 0.446 37 S N -0.543 115.160 115.700 0.004 0.000 2.461 37 S HA -0.043 4.428 4.470 0.001 0.000 0.228 37 S C 1.617 176.221 174.600 0.007 0.000 1.005 37 S CA 0.820 59.023 58.200 0.006 0.000 0.942 37 S CB -0.249 62.955 63.200 0.007 0.000 0.776 37 S HN 0.616 nan 8.310 nan 0.000 0.514 38 R N 0.798 121.302 120.500 0.007 0.000 2.393 38 R HA 0.355 4.695 4.340 0.001 0.000 0.244 38 R C 0.910 177.212 176.300 0.003 0.000 0.920 38 R CA 0.316 56.420 56.100 0.007 0.000 1.076 38 R CB 0.176 30.482 30.300 0.011 0.000 1.119 38 R HN 0.488 nan 8.270 nan 0.000 0.524 39 G N 1.331 110.132 108.800 0.001 0.000 2.326 39 G HA2 -0.218 3.742 3.960 0.001 0.000 0.286 39 G HA3 -0.218 3.742 3.960 0.001 0.000 0.286 39 G C -0.202 174.696 174.900 -0.004 0.000 1.096 39 G CA -0.243 44.857 45.100 -0.001 0.000 1.003 39 G HN 0.119 nan 8.290 nan 0.000 0.503 40 V N -0.156 119.755 119.914 -0.005 0.000 2.539 40 V HA 0.405 4.526 4.120 0.001 0.000 0.292 40 V C 1.168 177.262 176.094 0.000 0.000 1.045 40 V CA 0.042 62.339 62.300 -0.007 0.000 0.945 40 V CB 1.808 33.621 31.823 -0.017 0.000 0.993 40 V HN 0.461 nan 8.190 nan 0.000 0.464 41 N N 2.167 120.878 118.700 0.018 0.000 2.454 41 N HA 0.252 4.992 4.740 0.001 0.000 0.177 41 N C -0.546 175.032 175.510 0.112 0.000 1.049 41 N CA 0.285 53.363 53.050 0.047 0.000 0.887 41 N CB 0.556 39.067 38.487 0.039 0.000 1.095 41 N HN 0.577 nan 8.380 nan 0.000 0.446 42 F N 0.715 120.626 119.950 -0.066 0.000 2.588 42 F HA 0.520 5.048 4.527 0.001 0.000 0.314 42 F C -1.691 174.042 175.800 -0.112 0.000 1.134 42 F CA -1.055 56.898 58.000 -0.078 0.000 0.961 42 F CB 1.507 40.458 39.000 -0.081 0.000 1.239 42 F HN -0.272 nan 8.300 nan 0.000 0.448 43 I N 6.341 126.578 120.570 -0.554 0.000 2.509 43 I HA 0.646 4.816 4.170 0.001 0.000 0.293 43 I C -1.541 174.154 176.117 -0.703 0.000 1.020 43 I CA -0.845 60.157 61.300 -0.497 0.000 1.088 43 I CB 1.697 39.372 38.000 -0.543 0.000 1.267 43 I HN 0.345 nan 8.210 nan 0.000 0.430 44 V N 7.721 127.405 119.914 -0.382 0.000 2.370 44 V HA 0.403 4.524 4.120 0.001 0.000 0.279 44 V C -0.408 175.533 176.094 -0.254 0.000 1.029 44 V CA -0.306 61.876 62.300 -0.196 0.000 0.870 44 V CB 0.867 32.722 31.823 0.054 0.000 0.984 44 V HN 0.440 nan 8.190 nan 0.000 0.451 45 F N 5.350 125.329 119.950 0.047 0.000 2.450 45 F HA 0.662 5.189 4.527 0.001 0.000 0.328 45 F C -1.956 173.860 175.800 0.027 0.000 1.068 45 F CA -2.789 55.223 58.000 0.021 0.000 1.007 45 F CB 0.745 39.746 39.000 0.001 0.000 1.251 45 F HN 0.289 nan 8.300 nan 0.000 0.492 46 P HA 0.034 nan 4.420 nan 0.000 0.273 46 P C -0.749 176.615 177.300 0.108 0.000 1.250 46 P CA -0.521 62.626 63.100 0.079 0.000 0.793 46 P CB 0.388 32.084 31.700 -0.006 0.000 1.011 47 E N 1.689 121.939 120.200 0.084 0.000 2.384 47 E HA 0.022 4.373 4.350 0.001 0.000 0.266 47 E C -0.129 176.557 176.600 0.144 0.000 1.012 47 E CA -0.205 56.267 56.400 0.120 0.000 0.901 47 E CB -0.313 29.477 29.700 0.150 0.000 0.967 47 E HN 0.355 nan 8.360 nan 0.000 0.435 48 L N 2.777 124.095 121.223 0.160 0.000 3.677 48 L HA -0.296 4.045 4.340 0.001 0.000 0.464 48 L C 0.808 177.799 176.870 0.202 0.000 1.278 48 L CA 0.369 55.334 54.840 0.209 0.000 0.806 48 L CB -1.471 40.739 42.059 0.252 0.000 1.610 48 L HN 0.675 nan 8.230 nan 0.000 0.867 49 A N -0.441 122.482 122.820 0.171 0.000 2.235 49 A HA 0.262 4.582 4.320 0.001 0.000 0.208 49 A C 1.702 179.329 177.584 0.072 0.000 1.172 49 A CA 0.749 52.846 52.037 0.099 0.000 0.786 49 A CB -0.038 19.002 19.000 0.066 0.000 0.804 49 A HN 0.617 nan 8.150 nan 0.000 0.479 50 L N -0.748 120.554 121.223 0.132 0.000 2.609 50 L HA 0.147 4.488 4.340 0.001 0.000 0.230 50 L C 0.979 177.930 176.870 0.135 0.000 1.087 50 L CA 0.781 55.680 54.840 0.099 0.000 0.874 50 L CB 0.269 42.387 42.059 0.099 0.000 1.114 50 L HN 0.475 nan 8.230 nan 0.000 0.488 51 T N -5.154 109.535 114.554 0.224 0.000 2.887 51 T HA 0.299 4.650 4.350 0.001 0.000 0.292 51 T C -0.017 174.891 174.700 0.346 0.000 1.087 51 T CA -0.487 61.807 62.100 0.323 0.000 1.009 51 T CB 2.075 71.257 68.868 0.524 0.000 1.203 51 T HN -0.195 nan 8.240 nan 0.000 0.518 52 T N 0.261 115.062 114.554 0.412 0.000 2.724 52 T HA 0.192 4.542 4.350 0.001 0.000 0.324 52 T C -0.486 174.419 174.700 0.341 0.000 1.071 52 T CA -0.197 62.121 62.100 0.363 0.000 1.061 52 T CB -0.368 68.778 68.868 0.464 0.000 0.990 52 T HN 0.494 nan 8.240 nan 0.000 0.543 53 F N 5.044 124.997 119.950 0.006 0.000 2.605 53 F HA 0.265 4.792 4.527 0.001 0.000 0.352 53 F C 0.829 176.426 175.800 -0.338 0.000 1.236 53 F CA -1.640 56.268 58.000 -0.154 0.000 1.267 53 F CB -0.908 37.981 39.000 -0.185 0.000 1.632 53 F HN 0.627 nan 8.300 nan 0.000 0.639 54 F N 2.378 122.033 119.950 -0.491 0.000 2.250 54 F HA 0.059 4.586 4.527 0.001 0.000 0.301 54 F C -1.174 174.439 175.800 -0.312 0.000 1.077 54 F CA -0.051 57.666 58.000 -0.471 0.000 1.348 54 F CB -2.453 35.955 39.000 -0.987 0.000 1.040 54 F HN 0.175 nan 8.300 nan 0.000 0.509 55 P HA -0.147 nan 4.420 nan 0.000 0.234 55 P C 0.740 178.011 177.300 -0.049 0.000 1.162 55 P CA 1.217 64.073 63.100 -0.405 0.000 0.759 55 P CB -0.345 30.904 31.700 -0.751 0.000 0.813 56 R N -2.672 117.702 120.500 -0.209 0.000 2.276 56 R HA 0.041 4.381 4.340 0.001 0.000 0.196 56 R C 0.326 176.595 176.300 -0.051 0.000 0.961 56 R CA 0.189 56.227 56.100 -0.103 0.000 1.024 56 R CB -0.096 30.007 30.300 -0.328 0.000 0.940 56 R HN 0.081 nan 8.270 nan 0.000 0.480 57 W N 1.184 122.633 121.300 0.250 0.000 2.639 57 W HA 0.311 4.971 4.660 0.001 0.000 0.347 57 W C -0.250 176.414 176.519 0.242 0.000 1.067 57 W CA -1.272 56.154 57.345 0.136 0.000 1.218 57 W CB 0.654 30.007 29.460 -0.179 0.000 1.393 57 W HN 0.021 nan 8.180 nan 0.000 0.557 58 H N 2.408 121.696 119.070 0.362 0.000 2.782 58 H HA 0.205 4.762 4.556 0.001 0.000 0.285 58 H C -1.197 174.216 175.328 0.142 0.000 1.093 58 H CA -0.038 56.216 56.048 0.342 0.000 1.410 58 H CB 0.114 30.058 29.762 0.303 0.000 1.439 58 H HN 0.103 nan 8.280 nan 0.000 0.469 59 F N 2.903 122.825 119.950 -0.047 0.000 2.394 59 F HA 0.069 4.597 4.527 0.001 0.000 0.340 59 F C 1.682 177.362 175.800 -0.200 0.000 1.105 59 F CA 0.032 57.991 58.000 -0.069 0.000 1.124 59 F CB 1.932 40.896 39.000 -0.060 0.000 1.145 59 F HN 0.576 nan 8.300 nan 0.000 0.505 60 T N -2.865 111.723 114.554 0.056 0.000 2.954 60 T HA 0.064 4.414 4.350 0.001 0.000 0.252 60 T C 0.073 174.815 174.700 0.069 0.000 0.983 60 T CA -0.183 61.941 62.100 0.040 0.000 0.941 60 T CB 0.043 68.939 68.868 0.047 0.000 1.141 60 T HN 0.469 nan 8.240 nan 0.000 0.500 61 D N 1.424 121.888 120.400 0.107 0.000 2.274 61 D HA 0.181 4.822 4.640 0.001 0.000 0.239 61 D C 0.603 176.960 176.300 0.095 0.000 1.104 61 D CA -0.208 53.844 54.000 0.088 0.000 0.840 61 D CB 1.821 42.667 40.800 0.077 0.000 1.100 61 D HN 0.226 nan 8.370 nan 0.000 0.477 62 E N 2.538 122.755 120.200 0.029 0.000 2.152 62 E HA -0.118 4.233 4.350 0.001 0.000 0.192 62 E C 1.570 178.136 176.600 -0.057 0.000 0.983 62 E CA 0.529 56.914 56.400 -0.026 0.000 0.818 62 E CB 0.252 29.928 29.700 -0.041 0.000 0.758 62 E HN 0.638 nan 8.360 nan 0.000 0.467 63 A N 1.122 123.925 122.820 -0.029 0.000 1.968 63 A HA -0.131 4.190 4.320 0.001 0.000 0.217 63 A C 1.927 179.492 177.584 -0.032 0.000 1.169 63 A CA 0.831 52.842 52.037 -0.042 0.000 0.638 63 A CB -0.184 18.797 19.000 -0.031 0.000 0.812 63 A HN 0.129 nan 8.150 nan 0.000 0.446 64 E N -0.397 119.822 120.200 0.032 0.000 2.051 64 E HA -0.183 4.167 4.350 0.001 0.000 0.192 64 E C 2.001 178.650 176.600 0.082 0.000 0.991 64 E CA 1.284 57.750 56.400 0.110 0.000 0.799 64 E CB -0.404 29.448 29.700 0.255 0.000 0.748 64 E HN 0.516 nan 8.360 nan 0.000 0.449 65 L N 2.073 123.230 121.223 -0.111 0.000 1.989 65 L HA -0.196 4.145 4.340 0.001 0.000 0.211 65 L C 1.538 178.275 176.870 -0.220 0.000 1.071 65 L CA 2.005 56.522 54.840 -0.539 0.000 0.749 65 L CB -0.599 41.100 42.059 -0.600 0.000 0.890 65 L HN -0.076 nan 8.230 nan 0.000 0.431 66 D N -0.833 119.460 120.400 -0.178 0.000 2.265 66 D HA -0.153 4.487 4.640 0.001 0.000 0.208 66 D C 2.373 178.665 176.300 -0.012 0.000 0.977 66 D CA 1.261 55.177 54.000 -0.139 0.000 0.871 66 D CB -0.148 40.555 40.800 -0.162 0.000 0.925 66 D HN 0.616 nan 8.370 nan 0.000 0.485 67 S N -0.952 114.687 115.700 -0.102 0.000 2.522 67 S HA -0.051 4.419 4.470 0.001 0.000 0.227 67 S C 1.554 175.914 174.600 -0.400 0.000 0.986 67 S CA 0.065 58.122 58.200 -0.238 0.000 0.929 67 S CB -0.507 62.507 63.200 -0.310 0.000 0.769 67 S HN 0.145 nan 8.310 nan 0.000 0.529 68 F N 0.547 120.326 119.950 -0.284 0.000 2.789 68 F HA 0.392 4.920 4.527 0.001 0.000 0.300 68 F C 0.341 175.907 175.800 -0.391 0.000 1.132 68 F CA -0.578 57.126 58.000 -0.494 0.000 1.404 68 F CB -0.146 38.068 39.000 -1.310 0.000 1.114 68 F HN 0.136 nan 8.300 nan 0.000 0.584 69 Y N 0.567 120.814 120.300 -0.089 0.000 2.376 69 Y HA 0.383 4.933 4.550 0.001 0.000 0.325 69 Y C 0.510 176.452 175.900 0.070 0.000 1.199 69 Y CA -1.552 56.585 58.100 0.062 0.000 1.206 69 Y CB 0.485 38.973 38.460 0.047 0.000 1.229 69 Y HN -0.195 nan 8.280 nan 0.000 0.480 70 E N 0.254 120.633 120.200 0.299 0.000 2.216 70 E HA 0.178 4.528 4.350 0.001 0.000 0.279 70 E C 0.522 177.231 176.600 0.182 0.000 0.997 70 E CA -0.153 56.349 56.400 0.171 0.000 0.817 70 E CB 1.311 31.055 29.700 0.073 0.000 1.096 70 E HN 0.744 nan 8.360 nan 0.000 0.393 71 T N -0.973 113.634 114.554 0.089 0.000 3.060 71 T HA 0.167 4.518 4.350 0.001 0.000 0.249 71 T C 0.146 174.872 174.700 0.043 0.000 1.079 71 T CA 0.002 62.144 62.100 0.071 0.000 1.013 71 T CB 0.150 69.037 68.868 0.032 0.000 0.975 71 T HN 0.430 nan 8.240 nan 0.000 0.518 72 E N 0.279 120.484 120.200 0.008 0.000 2.412 72 E HA 0.653 5.004 4.350 0.001 0.000 0.279 72 E C -1.600 174.941 176.600 -0.098 0.000 0.984 72 E CA -1.138 55.243 56.400 -0.031 0.000 0.788 72 E CB 1.678 31.346 29.700 -0.054 0.000 1.277 72 E HN 0.085 nan 8.360 nan 0.000 0.455 73 M N 2.456 121.979 119.600 -0.128 0.000 2.098 73 M HA 0.367 4.847 4.480 0.001 0.000 0.265 73 M C -2.922 173.180 176.300 -0.330 0.000 0.940 73 M CA -1.818 53.351 55.300 -0.218 0.000 1.007 73 M CB 1.648 34.125 32.600 -0.205 0.000 1.823 73 M HN 0.390 nan 8.290 nan 0.000 0.453 74 P HA 0.639 nan 4.420 nan 0.000 0.285 74 P C -0.155 177.015 177.300 -0.216 0.000 1.269 74 P CA -0.331 62.553 63.100 -0.359 0.000 0.844 74 P CB 1.315 32.718 31.700 -0.496 0.000 1.094 75 G N 0.782 109.500 108.800 -0.136 0.000 2.547 75 G HA2 0.343 4.304 3.960 0.001 0.000 0.291 75 G HA3 0.343 4.304 3.960 0.001 0.000 0.291 75 G C -1.777 173.074 174.900 -0.081 0.000 1.211 75 G CA -1.372 43.671 45.100 -0.096 0.000 0.950 75 G HN 0.239 nan 8.290 nan 0.000 0.504 76 P HA -0.155 nan 4.420 nan 0.000 0.216 76 P C 2.020 179.298 177.300 -0.036 0.000 1.157 76 P CA 0.958 64.029 63.100 -0.048 0.000 0.880 76 P CB 0.070 31.746 31.700 -0.041 0.000 0.791 77 V N -1.147 118.745 119.914 -0.037 0.000 2.515 77 V HA -0.138 3.983 4.120 0.001 0.000 0.250 77 V C 2.354 178.437 176.094 -0.019 0.000 1.058 77 V CA 1.545 63.827 62.300 -0.030 0.000 1.064 77 V CB -0.882 30.920 31.823 -0.036 0.000 0.675 77 V HN -0.013 nan 8.190 nan 0.000 0.461 78 V N -0.282 119.626 119.914 -0.011 0.000 2.878 78 V HA -0.065 4.055 4.120 0.001 0.000 0.250 78 V C 2.478 178.641 176.094 0.114 0.000 1.075 78 V CA 1.416 63.738 62.300 0.036 0.000 1.096 78 V CB -0.568 31.282 31.823 0.045 0.000 0.724 78 V HN 0.486 nan 8.190 nan 0.000 0.467 79 R N 1.161 121.689 120.500 0.045 0.000 2.140 79 R HA -0.224 4.117 4.340 0.001 0.000 0.250 79 R C -0.446 175.934 176.300 0.133 0.000 1.150 79 R CA 2.361 58.495 56.100 0.057 0.000 0.966 79 R CB -1.369 28.905 30.300 -0.044 0.000 0.869 79 R HN 0.401 nan 8.270 nan 0.000 0.445 80 P HA -0.155 nan 4.420 nan 0.000 0.221 80 P C 1.030 178.353 177.300 0.038 0.000 1.145 80 P CA 0.802 63.928 63.100 0.043 0.000 0.795 80 P CB -0.064 31.636 31.700 0.001 0.000 0.775 81 L N -1.997 119.254 121.223 0.046 0.000 2.109 81 L HA -0.031 4.310 4.340 0.001 0.000 0.207 81 L C 1.951 178.772 176.870 -0.081 0.000 1.086 81 L CA 1.811 56.583 54.840 -0.113 0.000 0.760 81 L CB -1.258 40.660 42.059 -0.235 0.000 0.910 81 L HN -0.154 nan 8.230 nan 0.000 0.437 82 F N 0.113 120.087 119.950 0.039 0.000 2.187 82 F HA -0.035 4.492 4.527 0.001 0.000 0.295 82 F C 2.475 178.335 175.800 0.100 0.000 1.091 82 F CA 1.272 59.374 58.000 0.170 0.000 1.308 82 F CB -0.422 38.666 39.000 0.146 0.000 1.030 82 F HN 0.111 nan 8.300 nan 0.000 0.487 83 E N -0.508 119.836 120.200 0.240 0.000 2.110 83 E HA -0.153 4.197 4.350 0.001 0.000 0.193 83 E C 2.069 178.722 176.600 0.089 0.000 0.988 83 E CA 1.719 58.199 56.400 0.134 0.000 0.804 83 E CB -0.163 29.587 29.700 0.084 0.000 0.745 83 E HN 0.283 nan 8.360 nan 0.000 0.458 84 T N 0.405 114.997 114.554 0.064 0.000 2.612 84 T HA -0.124 4.227 4.350 0.001 0.000 0.259 84 T C 1.972 176.694 174.700 0.035 0.000 1.065 84 T CA 1.286 63.403 62.100 0.028 0.000 1.167 84 T CB -0.356 68.508 68.868 -0.008 0.000 0.863 84 T HN 0.245 nan 8.240 nan 0.000 0.407 85 A N 1.311 124.153 122.820 0.035 0.000 2.024 85 A HA 0.077 4.398 4.320 0.001 0.000 0.220 85 A C 2.508 180.137 177.584 0.076 0.000 1.164 85 A CA 1.947 54.017 52.037 0.055 0.000 0.643 85 A CB -1.015 18.040 19.000 0.092 0.000 0.806 85 A HN 0.525 nan 8.150 nan 0.000 0.451 86 A N 0.135 123.014 122.820 0.098 0.000 1.845 86 A HA -0.198 4.123 4.320 0.001 0.000 0.215 86 A C 2.047 179.664 177.584 0.056 0.000 1.195 86 A CA 1.760 53.848 52.037 0.084 0.000 0.616 86 A CB -0.731 18.333 19.000 0.107 0.000 0.832 86 A HN 0.698 nan 8.150 nan 0.000 0.443 87 E N -0.625 119.606 120.200 0.051 0.000 2.147 87 E HA -0.215 4.136 4.350 0.001 0.000 0.199 87 E C 1.672 178.288 176.600 0.027 0.000 1.005 87 E CA 1.518 57.938 56.400 0.034 0.000 0.810 87 E CB -0.159 29.559 29.700 0.030 0.000 0.736 87 E HN 0.494 nan 8.360 nan 0.000 0.460 88 L N -0.105 121.134 121.223 0.027 0.000 2.513 88 L HA 0.197 4.538 4.340 0.001 0.000 0.222 88 L C 0.856 177.738 176.870 0.020 0.000 1.096 88 L CA 1.407 56.259 54.840 0.019 0.000 0.857 88 L CB -0.336 41.731 42.059 0.013 0.000 1.026 88 L HN 0.412 nan 8.230 nan 0.000 0.469 89 G N 2.141 110.958 108.800 0.028 0.000 2.326 89 G HA2 -0.252 3.709 3.960 0.001 0.000 0.286 89 G HA3 -0.252 3.709 3.960 0.001 0.000 0.286 89 G C -0.171 174.744 174.900 0.025 0.000 1.096 89 G CA 0.389 45.506 45.100 0.028 0.000 1.003 89 G HN 0.361 nan 8.290 nan 0.000 0.503 90 I N 0.072 120.656 120.570 0.024 0.000 2.608 90 I HA 0.603 4.774 4.170 0.001 0.000 0.295 90 I C 0.947 177.058 176.117 -0.009 0.000 1.049 90 I CA -0.810 60.491 61.300 0.001 0.000 1.063 90 I CB 2.209 40.190 38.000 -0.032 0.000 1.248 90 I HN 0.259 nan 8.210 nan 0.000 0.424 91 G N 4.482 113.247 108.800 -0.057 0.000 2.420 91 G HA2 0.610 4.571 3.960 0.001 0.000 0.284 91 G HA3 0.610 4.571 3.960 0.001 0.000 0.284 91 G C -1.060 173.293 174.900 -0.911 0.000 1.177 91 G CA -0.210 44.762 45.100 -0.213 0.000 0.841 91 G HN 0.545 nan 8.290 nan 0.000 0.527 92 F N -0.142 119.250 119.950 -0.929 0.000 2.613 92 F HA 0.625 5.153 4.527 0.001 0.000 0.314 92 F C -0.765 174.713 175.800 -0.537 0.000 1.075 92 F CA -1.789 55.568 58.000 -1.073 0.000 0.945 92 F CB 2.069 40.727 39.000 -0.570 0.000 1.310 92 F HN 0.356 nan 8.300 nan 0.000 0.467 93 N N 2.768 121.365 118.700 -0.172 0.000 2.511 93 N HA 0.351 5.092 4.740 0.001 0.000 0.249 93 N C -2.065 173.615 175.510 0.284 0.000 0.971 93 N CA -0.295 52.835 53.050 0.135 0.000 0.938 93 N CB 1.440 40.065 38.487 0.229 0.000 1.131 93 N HN 0.855 nan 8.380 nan 0.000 0.505 94 L N 3.063 124.511 121.223 0.375 0.000 2.313 94 L HA 0.717 5.057 4.340 0.001 0.000 0.283 94 L C 0.312 177.404 176.870 0.371 0.000 1.013 94 L CA -0.485 54.635 54.840 0.467 0.000 0.816 94 L CB 1.433 43.843 42.059 0.584 0.000 1.236 94 L HN 0.508 nan 8.230 nan 0.000 0.419 95 G N 4.052 113.033 108.800 0.300 0.000 2.377 95 G HA2 0.526 4.487 3.960 0.001 0.000 0.299 95 G HA3 0.526 4.487 3.960 0.001 0.000 0.299 95 G C -1.560 173.530 174.900 0.317 0.000 1.150 95 G CA -0.126 45.105 45.100 0.219 0.000 0.847 95 G HN 0.828 nan 8.290 nan 0.000 0.501 96 Y N -1.222 119.145 120.300 0.112 0.000 2.713 96 Y HA 0.711 5.261 4.550 0.001 0.000 0.335 96 Y C -0.377 175.587 175.900 0.107 0.000 1.222 96 Y CA -1.713 56.459 58.100 0.121 0.000 1.061 96 Y CB 0.863 39.404 38.460 0.136 0.000 1.314 96 Y HN 0.836 nan 8.280 nan 0.000 0.453 97 A N 1.634 124.630 122.820 0.294 0.000 2.309 97 A HA 0.444 4.764 4.320 0.001 0.000 0.290 97 A C -0.475 177.375 177.584 0.444 0.000 1.206 97 A CA -0.442 51.731 52.037 0.226 0.000 0.850 97 A CB 0.264 19.232 19.000 -0.054 0.000 1.118 97 A HN 0.685 nan 8.150 nan 0.000 0.523 98 E N 2.504 122.951 120.200 0.412 0.000 2.109 98 E HA 0.417 4.768 4.350 0.001 0.000 0.278 98 E C -1.567 175.342 176.600 0.516 0.000 0.954 98 E CA -0.630 56.051 56.400 0.469 0.000 0.779 98 E CB 0.906 30.777 29.700 0.286 0.000 1.093 98 E HN 0.552 nan 8.360 nan 0.000 0.401 99 L N 6.654 128.120 121.223 0.406 0.000 2.305 99 L HA 0.455 4.796 4.340 0.001 0.000 0.284 99 L C -1.285 175.659 176.870 0.124 0.000 1.013 99 L CA -0.709 54.231 54.840 0.167 0.000 0.819 99 L CB 1.391 43.465 42.059 0.025 0.000 1.227 99 L HN 0.351 nan 8.230 nan 0.000 0.417 100 V N 5.970 125.934 119.914 0.083 0.000 2.823 100 V HA 0.778 4.899 4.120 0.001 0.000 0.312 100 V C -1.348 174.758 176.094 0.021 0.000 1.072 100 V CA -0.471 61.876 62.300 0.079 0.000 0.937 100 V CB 2.397 34.305 31.823 0.142 0.000 1.013 100 V HN 0.484 nan 8.190 nan 0.000 0.430 101 V N 5.582 125.506 119.914 0.017 0.000 2.378 101 V HA 0.569 4.690 4.120 0.001 0.000 0.288 101 V C -0.278 175.819 176.094 0.006 0.000 1.016 101 V CA -0.387 61.911 62.300 -0.004 0.000 0.840 101 V CB 1.236 33.050 31.823 -0.015 0.000 0.994 101 V HN 0.980 nan 8.190 nan 0.000 0.431 102 E N 3.620 123.822 120.200 0.002 0.000 2.183 102 E HA 0.469 4.819 4.350 0.001 0.000 0.250 102 E C 0.741 177.341 176.600 0.000 0.000 0.901 102 E CA -0.471 55.934 56.400 0.009 0.000 0.741 102 E CB 1.619 31.332 29.700 0.021 0.000 1.182 102 E HN 0.997 nan 8.360 nan 0.000 0.425 103 G N 2.459 111.259 108.800 -0.001 0.000 2.372 103 G HA2 -0.254 3.706 3.960 0.001 0.000 0.297 103 G HA3 -0.254 3.706 3.960 0.001 0.000 0.297 103 G C 0.928 175.822 174.900 -0.010 0.000 1.005 103 G CA 0.548 45.646 45.100 -0.005 0.000 1.173 103 G HN 1.034 nan 8.290 nan 0.000 0.511 104 G N -2.734 106.058 108.800 -0.014 0.000 2.180 104 G HA2 -0.046 3.915 3.960 0.001 0.000 0.263 104 G HA3 -0.046 3.915 3.960 0.001 0.000 0.263 104 G C 0.440 175.323 174.900 -0.027 0.000 0.989 104 G CA 0.800 45.887 45.100 -0.021 0.000 0.692 104 G HN 1.750 nan 8.290 nan 0.000 0.526 105 V N 0.274 120.172 119.914 -0.026 0.000 2.435 105 V HA 0.429 4.549 4.120 0.001 0.000 0.290 105 V C 0.483 176.548 176.094 -0.048 0.000 1.030 105 V CA -0.880 61.398 62.300 -0.036 0.000 0.881 105 V CB 1.817 33.623 31.823 -0.028 0.000 0.983 105 V HN 0.266 nan 8.190 nan 0.000 0.445 106 K N 4.928 125.284 120.400 -0.074 0.000 2.262 106 K HA 0.463 4.783 4.320 0.001 0.000 0.282 106 K C -0.443 176.077 176.600 -0.133 0.000 1.066 106 K CA -0.717 55.507 56.287 -0.104 0.000 0.901 106 K CB 0.852 33.269 32.500 -0.138 0.000 1.089 106 K HN 0.447 nan 8.250 nan 0.000 0.476 107 R N 2.849 123.272 120.500 -0.128 0.000 2.349 107 R HA 0.339 4.680 4.340 0.001 0.000 0.299 107 R C -0.027 176.098 176.300 -0.293 0.000 1.027 107 R CA -0.459 55.498 56.100 -0.237 0.000 0.958 107 R CB 0.942 31.174 30.300 -0.112 0.000 1.047 107 R HN 0.530 nan 8.270 nan 0.000 0.468 108 R N 2.594 122.815 120.500 -0.464 0.000 2.435 108 R HA 0.431 4.771 4.340 0.001 0.000 0.308 108 R C -0.992 175.194 176.300 -0.191 0.000 0.975 108 R CA -0.431 55.567 56.100 -0.170 0.000 0.867 108 R CB 1.169 31.430 30.300 -0.064 0.000 1.171 108 R HN 0.318 nan 8.270 nan 0.000 0.470 109 F N 0.888 121.062 119.950 0.374 0.000 2.551 109 F HA 0.311 4.839 4.527 0.001 0.000 0.316 109 F C 0.441 176.162 175.800 -0.133 0.000 1.089 109 F CA -1.173 56.907 58.000 0.133 0.000 0.915 109 F CB 1.606 40.584 39.000 -0.037 0.000 1.186 109 F HN 0.284 nan 8.300 nan 0.000 0.456 110 N N 1.651 120.069 118.700 -0.469 0.000 2.414 110 N HA 0.326 5.066 4.740 0.001 0.000 0.256 110 N C -1.214 174.050 175.510 -0.411 0.000 1.029 110 N CA 0.222 52.772 53.050 -0.834 0.000 0.948 110 N CB 0.829 38.563 38.487 -1.254 0.000 1.102 110 N HN 0.630 nan 8.380 nan 0.000 0.496 111 T N 1.318 115.635 114.554 -0.395 0.000 2.893 111 T HA 0.553 4.903 4.350 0.001 0.000 0.293 111 T C -0.698 173.785 174.700 -0.361 0.000 1.027 111 T CA -0.697 61.139 62.100 -0.440 0.000 0.988 111 T CB 1.180 69.669 68.868 -0.633 0.000 1.043 111 T HN 0.532 nan 8.240 nan 0.000 0.461 112 S N 1.724 117.332 115.700 -0.155 0.000 2.570 112 S HA 0.875 5.346 4.470 0.001 0.000 0.286 112 S C -0.741 173.906 174.600 0.079 0.000 1.099 112 S CA -1.007 57.203 58.200 0.017 0.000 0.913 112 S CB 1.120 64.376 63.200 0.094 0.000 1.085 112 S HN 0.844 nan 8.310 nan 0.000 0.480 113 I N -0.783 119.880 120.570 0.154 0.000 2.689 113 I HA 0.656 4.827 4.170 0.001 0.000 0.299 113 I C -1.425 174.703 176.117 0.018 0.000 1.059 113 I CA -1.499 59.860 61.300 0.097 0.000 1.055 113 I CB 1.621 39.730 38.000 0.180 0.000 1.243 113 I HN 0.556 nan 8.210 nan 0.000 0.425 114 L N 5.216 126.403 121.223 -0.061 0.000 2.295 114 L HA 0.659 4.999 4.340 0.001 0.000 0.285 114 L C -0.598 176.158 176.870 -0.190 0.000 1.035 114 L CA -0.935 53.871 54.840 -0.057 0.000 0.806 114 L CB 1.808 43.847 42.059 -0.033 0.000 1.214 114 L HN 0.407 nan 8.230 nan 0.000 0.426 115 V N 1.627 121.324 119.914 -0.363 0.000 2.540 115 V HA 0.302 4.422 4.120 0.001 0.000 0.302 115 V C -0.470 175.481 176.094 -0.239 0.000 1.035 115 V CA -0.840 61.184 62.300 -0.460 0.000 0.873 115 V CB 1.961 33.089 31.823 -1.158 0.000 0.992 115 V HN 0.821 nan 8.190 nan 0.000 0.428 116 D N 3.516 123.863 120.400 -0.089 0.000 2.451 116 D HA 0.214 4.854 4.640 0.001 0.000 0.259 116 D C 0.878 177.186 176.300 0.013 0.000 1.201 116 D CA -0.759 53.249 54.000 0.014 0.000 1.028 116 D CB 0.850 41.662 40.800 0.020 0.000 1.095 116 D HN 0.175 nan 8.370 nan 0.000 0.539 117 K N -0.899 119.529 120.400 0.047 0.000 2.228 117 K HA -0.146 4.174 4.320 0.001 0.000 0.205 117 K C 1.648 178.273 176.600 0.042 0.000 1.045 117 K CA 1.798 58.111 56.287 0.044 0.000 0.931 117 K CB -0.254 32.271 32.500 0.043 0.000 0.727 117 K HN 0.485 nan 8.250 nan 0.000 0.458 118 S N -2.093 113.630 115.700 0.040 0.000 2.540 118 S HA 0.221 4.692 4.470 0.001 0.000 0.218 118 S C 1.118 175.760 174.600 0.071 0.000 0.977 118 S CA 0.204 58.433 58.200 0.048 0.000 0.918 118 S CB 0.652 63.875 63.200 0.038 0.000 0.806 118 S HN 0.365 nan 8.310 nan 0.000 0.496 119 G N 1.357 110.204 108.800 0.077 0.000 2.132 119 G HA2 -0.243 3.718 3.960 0.001 0.000 0.234 119 G HA3 -0.243 3.718 3.960 0.001 0.000 0.234 119 G C -0.175 174.837 174.900 0.186 0.000 0.989 119 G CA 0.210 45.403 45.100 0.155 0.000 0.676 119 G HN 0.679 nan 8.290 nan 0.000 0.522 120 K N 0.740 121.191 120.400 0.085 0.000 2.183 120 K HA 0.565 4.885 4.320 0.001 0.000 0.274 120 K C 0.756 177.373 176.600 0.029 0.000 1.009 120 K CA -0.961 55.365 56.287 0.066 0.000 0.888 120 K CB 0.370 32.888 32.500 0.030 0.000 1.078 120 K HN 0.224 nan 8.250 nan 0.000 0.459 121 I N 5.743 126.348 120.570 0.058 0.000 2.578 121 I HA -0.077 4.094 4.170 0.001 0.000 0.286 121 I C 1.287 177.361 176.117 -0.073 0.000 1.126 121 I CA -0.133 61.167 61.300 0.001 0.000 1.380 121 I CB 0.524 38.554 38.000 0.050 0.000 1.408 121 I HN 0.469 nan 8.210 nan 0.000 0.532 122 V N 2.737 122.562 119.914 -0.148 0.000 3.528 122 V HA 0.597 4.718 4.120 0.001 0.000 0.294 122 V C 0.607 176.397 176.094 -0.507 0.000 1.404 122 V CA 0.220 62.400 62.300 -0.200 0.000 1.065 122 V CB 0.041 31.791 31.823 -0.123 0.000 0.904 122 V HN 0.797 nan 8.190 nan 0.000 0.435 123 G N -0.060 108.335 108.800 -0.675 0.000 2.667 123 G HA2 0.532 4.492 3.960 0.001 0.000 0.294 123 G HA3 0.532 4.492 3.960 0.001 0.000 0.294 123 G C -1.897 172.666 174.900 -0.562 0.000 1.467 123 G CA -0.753 43.484 45.100 -1.439 0.000 0.852 123 G HN 0.250 nan 8.290 nan 0.000 0.521 124 K N -0.124 120.146 120.400 -0.217 0.000 2.426 124 K HA 0.697 5.017 4.320 0.001 0.000 0.251 124 K C -2.014 174.718 176.600 0.220 0.000 0.941 124 K CA -1.012 55.297 56.287 0.038 0.000 0.808 124 K CB 2.523 35.021 32.500 -0.005 0.000 1.265 124 K HN 0.562 nan 8.250 nan 0.000 0.432 125 Y N 2.131 122.434 120.300 0.005 0.000 2.477 125 Y HA 0.486 5.036 4.550 0.001 0.000 0.347 125 Y C -1.455 174.361 175.900 -0.141 0.000 0.981 125 Y CA -0.807 57.269 58.100 -0.041 0.000 1.033 125 Y CB 1.698 40.164 38.460 0.010 0.000 1.245 125 Y HN 0.555 nan 8.280 nan 0.000 0.455 126 R N 4.340 124.194 120.500 -1.076 0.000 2.437 126 R HA 0.329 4.670 4.340 0.001 0.000 0.310 126 R C -0.988 174.588 176.300 -1.206 0.000 0.955 126 R CA -1.178 54.357 56.100 -0.941 0.000 0.851 126 R CB 1.747 31.573 30.300 -0.790 0.000 1.161 126 R HN 0.629 nan 8.270 nan 0.000 0.446 127 K N 2.919 122.905 120.400 -0.690 0.000 2.466 127 K HA -0.052 4.269 4.320 0.001 0.000 0.278 127 K C 0.478 176.938 176.600 -0.233 0.000 1.048 127 K CA 0.394 56.500 56.287 -0.302 0.000 1.088 127 K CB 0.453 32.901 32.500 -0.085 0.000 0.884 127 K HN 0.581 nan 8.250 nan 0.000 0.478 128 I N 2.925 123.411 120.570 -0.140 0.000 2.731 128 I HA -0.075 4.096 4.170 0.001 0.000 0.260 128 I C 0.189 176.110 176.117 -0.326 0.000 1.138 128 I CA 0.156 61.282 61.300 -0.290 0.000 1.461 128 I CB 0.114 37.834 38.000 -0.466 0.000 1.128 128 I HN 0.615 nan 8.210 nan 0.000 0.438 129 H N 2.252 121.326 119.070 0.007 0.000 2.788 129 H HA 0.338 4.895 4.556 0.001 0.000 0.254 129 H C -0.467 174.898 175.328 0.061 0.000 1.541 129 H CA -0.293 55.704 56.048 -0.085 0.000 1.295 129 H CB -0.042 29.566 29.762 -0.256 0.000 1.592 129 H HN 0.075 nan 8.280 nan 0.000 0.545 130 L N 5.454 126.743 121.223 0.109 0.000 2.456 130 L HA 0.172 4.512 4.340 0.001 0.000 0.277 130 L C -1.851 175.099 176.870 0.133 0.000 1.124 130 L CA -1.679 53.236 54.840 0.125 0.000 0.880 130 L CB 0.190 42.299 42.059 0.084 0.000 1.192 130 L HN 0.401 nan 8.230 nan 0.000 0.463 131 P HA 0.524 nan 4.420 nan 0.000 0.281 131 P C 0.226 177.485 177.300 -0.067 0.000 1.281 131 P CA 0.084 63.286 63.100 0.169 0.000 0.811 131 P CB 1.769 33.679 31.700 0.350 0.000 1.154 132 G N -0.013 108.827 108.800 0.067 0.000 2.466 132 G HA2 -0.062 3.899 3.960 0.001 0.000 0.218 132 G HA3 -0.062 3.899 3.960 0.001 0.000 0.218 132 G C -1.024 173.952 174.900 0.127 0.000 1.237 132 G CA 0.093 45.233 45.100 0.066 0.000 0.954 132 G HN 1.094 nan 8.290 nan 0.000 0.580 133 H N -1.249 117.811 119.070 -0.016 0.000 2.797 133 H HA 0.850 5.406 4.556 0.001 0.000 0.372 133 H C 0.757 176.067 175.328 -0.030 0.000 1.168 133 H CA -0.395 55.657 56.048 0.006 0.000 1.163 133 H CB 2.184 31.965 29.762 0.032 0.000 1.778 133 H HN 0.631 nan 8.280 nan 0.000 0.551 134 K N -0.029 120.360 120.400 -0.018 0.000 2.352 134 K HA 0.046 4.366 4.320 0.001 0.000 0.194 134 K C -0.482 176.097 176.600 -0.035 0.000 1.038 134 K CA 0.276 56.508 56.287 -0.091 0.000 1.023 134 K CB 0.512 32.990 32.500 -0.036 0.000 0.840 134 K HN 0.805 nan 8.250 nan 0.000 0.519 135 E N -0.443 119.831 120.200 0.122 0.000 2.317 135 E HA 0.032 4.383 4.350 0.001 0.000 0.270 135 E C -1.221 175.602 176.600 0.371 0.000 0.885 135 E CA -1.108 55.418 56.400 0.210 0.000 0.760 135 E CB 0.672 30.472 29.700 0.166 0.000 1.227 135 E HN -0.040 nan 8.360 nan 0.000 0.434 136 Y N 1.633 122.067 120.300 0.224 0.000 3.059 136 Y HA -0.162 4.389 4.550 0.001 0.000 0.343 136 Y C -0.366 175.581 175.900 0.079 0.000 1.273 136 Y CA 1.185 59.372 58.100 0.145 0.000 1.572 136 Y CB 0.496 38.847 38.460 -0.181 0.000 1.228 136 Y HN 0.457 nan 8.280 nan 0.000 0.610 137 E N 5.007 124.771 120.200 -0.728 0.000 2.244 137 E HA 0.428 4.778 4.350 0.001 0.000 0.260 137 E C 0.107 176.223 176.600 -0.807 0.000 0.884 137 E CA -0.116 55.947 56.400 -0.562 0.000 0.777 137 E CB 1.574 31.037 29.700 -0.394 0.000 1.197 137 E HN 0.807 nan 8.360 nan 0.000 0.416 138 A N 3.032 125.591 122.820 -0.435 0.000 1.933 138 A HA -0.229 4.091 4.320 0.001 0.000 0.218 138 A C 1.856 179.358 177.584 -0.137 0.000 1.175 138 A CA 1.482 53.398 52.037 -0.201 0.000 0.628 138 A CB -0.726 18.326 19.000 0.086 0.000 0.814 138 A HN 0.795 nan 8.150 nan 0.000 0.444 139 Y N -0.408 119.787 120.300 -0.175 0.000 2.509 139 Y HA 0.204 4.754 4.550 0.001 0.000 0.293 139 Y C 0.910 176.724 175.900 -0.143 0.000 1.133 139 Y CA -0.018 58.009 58.100 -0.123 0.000 1.283 139 Y CB -0.240 38.156 38.460 -0.108 0.000 1.001 139 Y HN 0.094 nan 8.280 nan 0.000 0.555 140 R N 2.076 121.999 120.500 -0.963 0.000 2.390 140 R HA 0.129 4.469 4.340 0.001 0.000 0.291 140 R C -1.620 174.408 176.300 -0.453 0.000 1.070 140 R CA -1.458 54.093 56.100 -0.915 0.000 1.014 140 R CB 0.387 30.147 30.300 -0.899 0.000 1.007 140 R HN 0.151 nan 8.270 nan 0.000 0.466 141 P HA -0.139 nan 4.420 nan 0.000 0.215 141 P C -0.348 176.935 177.300 -0.028 0.000 1.157 141 P CA 1.338 64.340 63.100 -0.163 0.000 0.868 141 P CB 0.127 31.756 31.700 -0.118 0.000 0.788 142 F N -3.152 116.794 119.950 -0.007 0.000 2.593 142 F HA 0.650 5.177 4.527 0.001 0.000 0.320 142 F C 0.007 175.814 175.800 0.012 0.000 1.060 142 F CA -1.510 56.496 58.000 0.010 0.000 0.940 142 F CB 0.530 39.526 39.000 -0.007 0.000 1.268 142 F HN -0.349 nan 8.300 nan 0.000 0.475 143 Q N 0.417 120.379 119.800 0.270 0.000 2.185 143 Q HA 0.277 4.618 4.340 0.001 0.000 0.225 143 Q C -1.164 175.148 176.000 0.521 0.000 0.983 143 Q CA -0.438 55.572 55.803 0.346 0.000 0.950 143 Q CB 1.445 30.411 28.738 0.381 0.000 1.176 143 Q HN 1.001 nan 8.270 nan 0.000 0.510 144 H N 0.644 120.011 119.070 0.495 0.000 2.538 144 H HA 0.291 4.848 4.556 0.001 0.000 0.239 144 H C -0.717 174.493 175.328 -0.196 0.000 1.401 144 H CA -0.044 56.145 56.048 0.235 0.000 1.499 144 H CB -0.070 29.903 29.762 0.352 0.000 1.624 144 H HN 0.338 nan 8.280 nan 0.000 0.524 145 L N 3.246 124.320 121.223 -0.248 0.000 3.064 145 L HA 0.178 4.518 4.340 0.001 0.000 0.233 145 L C 1.463 178.020 176.870 -0.522 0.000 1.333 145 L CA 0.065 54.576 54.840 -0.549 0.000 1.140 145 L CB 0.213 41.953 42.059 -0.532 0.000 1.519 145 L HN 0.561 nan 8.230 nan 0.000 0.493 146 E N 0.406 120.391 120.200 -0.358 0.000 2.106 146 E HA -0.185 4.166 4.350 0.001 0.000 0.192 146 E C 1.569 178.109 176.600 -0.099 0.000 0.984 146 E CA 0.983 57.310 56.400 -0.121 0.000 0.806 146 E CB 0.211 29.928 29.700 0.028 0.000 0.750 146 E HN 0.466 nan 8.360 nan 0.000 0.458 147 K N 0.410 120.705 120.400 -0.174 0.000 2.280 147 K HA -0.179 4.141 4.320 0.001 0.000 0.202 147 K C 2.180 178.672 176.600 -0.180 0.000 1.047 147 K CA 1.015 57.230 56.287 -0.120 0.000 0.942 147 K CB -0.036 32.399 32.500 -0.108 0.000 0.739 147 K HN -0.032 nan 8.250 nan 0.000 0.457 148 R N -0.311 119.972 120.500 -0.361 0.000 2.128 148 R HA -0.036 4.304 4.340 0.001 0.000 0.211 148 R C 1.230 177.305 176.300 -0.375 0.000 1.067 148 R CA 0.841 56.691 56.100 -0.417 0.000 1.010 148 R CB 0.082 30.034 30.300 -0.581 0.000 0.922 148 R HN 0.080 nan 8.270 nan 0.000 0.457 149 Y N -0.861 119.266 120.300 -0.289 0.000 2.500 149 Y HA 0.308 4.859 4.550 0.001 0.000 0.270 149 Y C -0.378 175.132 175.900 -0.650 0.000 1.134 149 Y CA -0.406 57.416 58.100 -0.464 0.000 1.293 149 Y CB 0.285 38.398 38.460 -0.578 0.000 1.063 149 Y HN -0.121 nan 8.280 nan 0.000 0.534 150 F N 0.015 120.028 119.950 0.104 0.000 2.588 150 F HA 0.397 4.925 4.527 0.001 0.000 0.310 150 F C -0.065 175.698 175.800 -0.061 0.000 1.082 150 F CA -2.132 55.889 58.000 0.036 0.000 0.929 150 F CB 1.366 40.409 39.000 0.072 0.000 1.254 150 F HN -0.158 nan 8.300 nan 0.000 0.455 151 E N 1.383 121.611 120.200 0.048 0.000 2.222 151 E HA 0.604 4.954 4.350 0.001 0.000 0.272 151 E C -2.966 173.699 176.600 0.108 0.000 0.982 151 E CA -2.299 54.099 56.400 -0.003 0.000 0.842 151 E CB 1.293 30.920 29.700 -0.121 0.000 1.144 151 E HN 0.152 nan 8.360 nan 0.000 0.397 152 P HA 0.065 nan 4.420 nan 0.000 0.268 152 P C -0.001 177.354 177.300 0.092 0.000 1.205 152 P CA 0.090 63.208 63.100 0.029 0.000 0.771 152 P CB 0.589 32.252 31.700 -0.061 0.000 0.858 153 G N 1.954 110.714 108.800 -0.067 0.000 2.559 153 G HA2 0.126 4.086 3.960 0.001 0.000 0.235 153 G HA3 0.126 4.086 3.960 0.001 0.000 0.235 153 G C 0.213 174.942 174.900 -0.285 0.000 1.266 153 G CA -0.329 44.616 45.100 -0.259 0.000 0.847 153 G HN 0.589 nan 8.290 nan 0.000 0.583 154 D N 0.541 120.712 120.400 -0.382 0.000 2.462 154 D HA 0.026 4.666 4.640 0.001 0.000 0.221 154 D C 1.300 177.445 176.300 -0.258 0.000 1.173 154 D CA -0.134 53.720 54.000 -0.244 0.000 0.831 154 D CB 0.043 40.760 40.800 -0.138 0.000 1.001 154 D HN 0.340 nan 8.370 nan 0.000 0.499 155 L N -0.215 120.816 121.223 -0.320 0.000 2.693 155 L HA 0.396 4.736 4.340 0.001 0.000 0.235 155 L C 1.431 178.182 176.870 -0.199 0.000 1.127 155 L CA -0.029 54.677 54.840 -0.223 0.000 0.914 155 L CB 0.070 42.014 42.059 -0.191 0.000 1.193 155 L HN 0.203 nan 8.230 nan 0.000 0.502 156 G N 1.248 109.866 108.800 -0.303 0.000 2.578 156 G HA2 -0.340 3.620 3.960 0.001 0.000 0.284 156 G HA3 -0.340 3.620 3.960 0.001 0.000 0.284 156 G C -0.376 174.273 174.900 -0.419 0.000 1.283 156 G CA -0.003 44.852 45.100 -0.408 0.000 0.944 156 G HN 0.143 nan 8.290 nan 0.000 0.558 157 F N 2.669 122.644 119.950 0.042 0.000 2.310 157 F HA 0.472 5.000 4.527 0.001 0.000 0.365 157 F C -1.401 174.351 175.800 -0.080 0.000 1.080 157 F CA -1.519 56.485 58.000 0.006 0.000 1.187 157 F CB 1.572 40.542 39.000 -0.049 0.000 1.465 157 F HN 0.287 nan 8.300 nan 0.000 0.496 158 P HA 0.359 nan 4.420 nan 0.000 0.278 158 P C -0.702 176.409 177.300 -0.315 0.000 1.266 158 P CA -0.358 62.601 63.100 -0.234 0.000 0.807 158 P CB 2.325 33.750 31.700 -0.458 0.000 1.094 159 V N 1.093 120.771 119.914 -0.393 0.000 2.680 159 V HA 0.419 4.540 4.120 0.001 0.000 0.309 159 V C -0.827 175.037 176.094 -0.383 0.000 1.052 159 V CA -0.364 61.767 62.300 -0.282 0.000 0.908 159 V CB 1.402 33.156 31.823 -0.114 0.000 1.001 159 V HN 0.440 nan 8.190 nan 0.000 0.431 160 Y N 0.674 120.962 120.300 -0.021 0.000 2.512 160 Y HA 0.455 5.005 4.550 0.001 0.000 0.348 160 Y C 0.037 175.915 175.900 -0.037 0.000 0.990 160 Y CA -1.259 56.828 58.100 -0.022 0.000 1.033 160 Y CB 1.574 40.020 38.460 -0.023 0.000 1.259 160 Y HN 0.560 nan 8.280 nan 0.000 0.461 161 D N 2.356 122.843 120.400 0.145 0.000 2.317 161 D HA 0.287 4.927 4.640 0.001 0.000 0.252 161 D C -0.872 175.455 176.300 0.044 0.000 1.174 161 D CA 0.198 54.236 54.000 0.062 0.000 0.866 161 D CB 1.661 42.488 40.800 0.046 0.000 1.127 161 D HN 0.145 nan 8.370 nan 0.000 0.467 162 V N 4.182 124.092 119.914 -0.007 0.000 2.349 162 V HA 0.093 4.214 4.120 0.001 0.000 0.284 162 V C 0.453 176.534 176.094 -0.023 0.000 1.014 162 V CA -0.699 61.586 62.300 -0.026 0.000 0.826 162 V CB 1.262 33.031 31.823 -0.090 0.000 1.009 162 V HN 0.569 nan 8.190 nan 0.000 0.431 163 D N 4.214 124.616 120.400 0.004 0.000 3.771 163 D HA -0.341 4.300 4.640 0.001 0.000 0.145 163 D C 1.597 177.894 176.300 -0.006 0.000 0.892 163 D CA 2.041 56.045 54.000 0.007 0.000 1.080 163 D CB -0.635 40.178 40.800 0.021 0.000 0.498 163 D HN 0.728 nan 8.370 nan 0.000 0.499 164 A N 0.672 123.483 122.820 -0.014 0.000 2.208 164 A HA 0.469 4.790 4.320 0.001 0.000 0.209 164 A C 0.894 178.460 177.584 -0.030 0.000 1.161 164 A CA 1.621 53.647 52.037 -0.018 0.000 0.782 164 A CB -0.108 18.881 19.000 -0.018 0.000 0.816 164 A HN 0.665 nan 8.150 nan 0.000 0.477 165 A N -0.018 122.771 122.820 -0.052 0.000 2.355 165 A HA 0.635 4.956 4.320 0.001 0.000 0.324 165 A C -0.387 177.164 177.584 -0.055 0.000 1.117 165 A CA -0.722 51.274 52.037 -0.069 0.000 0.785 165 A CB 0.705 19.628 19.000 -0.128 0.000 1.254 165 A HN 0.274 nan 8.150 nan 0.000 0.453 166 K N 1.715 122.096 120.400 -0.032 0.000 2.248 166 K HA 0.540 4.861 4.320 0.001 0.000 0.281 166 K C -0.899 175.684 176.600 -0.029 0.000 1.054 166 K CA 0.395 56.673 56.287 -0.015 0.000 0.903 166 K CB 1.064 33.565 32.500 0.001 0.000 1.077 166 K HN 0.707 nan 8.250 nan 0.000 0.474 167 M N 1.529 121.111 119.600 -0.030 0.000 2.395 167 M HA 0.399 4.880 4.480 0.001 0.000 0.307 167 M C -0.051 176.240 176.300 -0.015 0.000 1.091 167 M CA -0.821 54.443 55.300 -0.061 0.000 0.919 167 M CB 2.421 34.918 32.600 -0.172 0.000 1.662 167 M HN 0.724 nan 8.290 nan 0.000 0.440 168 G N 2.738 111.515 108.800 -0.039 0.000 2.482 168 G HA2 0.813 4.773 3.960 0.001 0.000 0.317 168 G HA3 0.813 4.773 3.960 0.001 0.000 0.317 168 G C -1.192 173.647 174.900 -0.102 0.000 1.241 168 G CA -0.701 44.365 45.100 -0.057 0.000 0.967 168 G HN 0.618 nan 8.290 nan 0.000 0.482 169 M N 1.125 120.636 119.600 -0.149 0.000 2.404 169 M HA 0.555 5.036 4.480 0.001 0.000 0.338 169 M C -0.773 175.196 176.300 -0.551 0.000 1.150 169 M CA -0.639 54.480 55.300 -0.303 0.000 1.016 169 M CB 1.882 34.397 32.600 -0.142 0.000 1.672 169 M HN 0.590 nan 8.290 nan 0.000 0.448 170 F N 0.996 120.698 119.950 -0.412 0.000 2.611 170 F HA 0.910 5.437 4.527 0.001 0.000 0.324 170 F C -1.434 174.359 175.800 -0.011 0.000 1.061 170 F CA -1.314 56.460 58.000 -0.376 0.000 0.954 170 F CB 1.035 39.837 39.000 -0.330 0.000 1.301 170 F HN 0.398 nan 8.300 nan 0.000 0.482 171 I N 2.482 123.332 120.570 0.468 0.000 2.499 171 I HA 0.323 4.493 4.170 0.001 0.000 0.288 171 I C 0.368 176.810 176.117 0.541 0.000 1.048 171 I CA -0.853 60.692 61.300 0.407 0.000 1.062 171 I CB 1.372 39.580 38.000 0.347 0.000 1.238 171 I HN 1.240 nan 8.210 nan 0.000 0.426 172 C N 4.709 124.343 119.300 0.556 0.000 0.517 172 C HA -0.355 4.106 4.460 0.001 0.000 0.032 172 C C 2.576 177.810 174.990 0.407 0.000 0.265 172 C CA 1.900 61.210 59.018 0.485 0.000 0.530 172 C CB -1.465 26.501 27.740 0.376 0.000 3.212 172 C HN 1.081 nan 8.230 nan 0.000 1.114 173 N N 0.957 119.880 118.700 0.370 0.000 2.258 173 N HA -0.171 4.570 4.740 0.001 0.000 0.187 173 N C 1.038 176.817 175.510 0.448 0.000 1.012 173 N CA 2.201 55.470 53.050 0.366 0.000 0.870 173 N CB -0.649 38.087 38.487 0.416 0.000 0.977 173 N HN 0.755 nan 8.380 nan 0.000 0.434 174 D N 0.885 121.575 120.400 0.483 0.000 2.218 174 D HA -0.238 4.402 4.640 0.001 0.000 0.194 174 D C 1.898 178.346 176.300 0.246 0.000 1.007 174 D CA 1.151 55.440 54.000 0.482 0.000 0.879 174 D CB -0.345 40.772 40.800 0.529 0.000 0.918 174 D HN 0.667 nan 8.370 nan 0.000 0.449 175 R N 0.559 121.082 120.500 0.038 0.000 2.316 175 R HA 0.040 4.380 4.340 0.001 0.000 0.202 175 R C 1.391 177.756 176.300 0.108 0.000 1.029 175 R CA 0.627 56.650 56.100 -0.129 0.000 1.018 175 R CB -0.123 29.917 30.300 -0.434 0.000 0.888 175 R HN 0.123 nan 8.270 nan 0.000 0.471 176 R N -0.269 120.223 120.500 -0.013 0.000 2.334 176 R HA 0.126 4.467 4.340 0.001 0.000 0.216 176 R C -0.744 175.243 176.300 -0.521 0.000 0.905 176 R CA 0.069 55.998 56.100 -0.287 0.000 1.064 176 R CB 0.260 30.323 30.300 -0.395 0.000 1.046 176 R HN 0.136 nan 8.270 nan 0.000 0.508 177 W N 1.543 122.767 121.300 -0.128 0.000 2.361 177 W HA 0.335 4.995 4.660 0.001 0.000 0.314 177 W C -1.777 174.718 176.519 -0.041 0.000 1.041 177 W CA -2.570 54.664 57.345 -0.186 0.000 1.241 177 W CB 1.215 30.383 29.460 -0.488 0.000 1.279 177 W HN -0.181 nan 8.180 nan 0.000 0.436 178 P HA -0.224 nan 4.420 nan 0.000 0.219 178 P C 0.824 178.165 177.300 0.069 0.000 1.146 178 P CA 1.735 64.865 63.100 0.050 0.000 0.808 178 P CB 0.531 32.188 31.700 -0.070 0.000 0.779 179 E N -0.511 119.731 120.200 0.070 0.000 2.077 179 E HA -0.121 4.230 4.350 0.001 0.000 0.193 179 E C 2.115 178.575 176.600 -0.234 0.000 0.989 179 E CA 1.726 58.118 56.400 -0.013 0.000 0.800 179 E CB -1.339 28.414 29.700 0.087 0.000 0.746 179 E HN 0.226 nan 8.360 nan 0.000 0.452 180 T N 0.001 114.359 114.554 -0.327 0.000 2.635 180 T HA -0.215 4.135 4.350 0.001 0.000 0.267 180 T C 1.377 175.727 174.700 -0.583 0.000 1.040 180 T CA 1.726 63.313 62.100 -0.855 0.000 1.156 180 T CB -0.544 68.037 68.868 -0.478 0.000 0.863 180 T HN 0.308 nan 8.240 nan 0.000 0.430 181 W N 1.109 122.233 121.300 -0.294 0.000 2.379 181 W HA 0.034 4.694 4.660 0.001 0.000 0.307 181 W C 2.849 179.274 176.519 -0.157 0.000 1.200 181 W CA 0.458 57.685 57.345 -0.196 0.000 1.297 181 W CB -0.417 28.934 29.460 -0.180 0.000 1.140 181 W HN 0.021 nan 8.180 nan 0.000 0.507 182 R N 0.667 121.201 120.500 0.057 0.000 2.096 182 R HA -0.119 4.221 4.340 0.001 0.000 0.235 182 R C 1.858 178.148 176.300 -0.017 0.000 1.127 182 R CA 1.619 57.713 56.100 -0.009 0.000 0.968 182 R CB -1.133 29.110 30.300 -0.095 0.000 0.861 182 R HN 0.092 nan 8.270 nan 0.000 0.440 183 V N 0.609 120.482 119.914 -0.068 0.000 2.261 183 V HA -0.298 3.823 4.120 0.001 0.000 0.246 183 V C 2.299 178.404 176.094 0.019 0.000 1.047 183 V CA 2.325 64.615 62.300 -0.016 0.000 1.015 183 V CB -0.417 31.415 31.823 0.016 0.000 0.642 183 V HN 0.342 nan 8.190 nan 0.000 0.446 184 M N 0.105 119.692 119.600 -0.021 0.000 2.175 184 M HA -0.028 4.452 4.480 0.001 0.000 0.264 184 M C 2.326 178.662 176.300 0.060 0.000 1.063 184 M CA 1.892 57.194 55.300 0.002 0.000 1.119 184 M CB -0.945 31.622 32.600 -0.056 0.000 1.377 184 M HN 0.474 nan 8.290 nan 0.000 0.415 185 G N 0.908 109.777 108.800 0.115 0.000 2.440 185 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 185 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 185 G C 1.504 176.589 174.900 0.308 0.000 1.154 185 G CA 0.703 45.929 45.100 0.209 0.000 0.767 185 G HN 0.358 nan 8.290 nan 0.000 0.552 186 L N -0.448 120.952 121.223 0.294 0.000 2.362 186 L HA 0.046 4.386 4.340 0.001 0.000 0.219 186 L C 2.329 179.294 176.870 0.157 0.000 1.134 186 L CA 0.849 55.855 54.840 0.275 0.000 0.807 186 L CB -0.009 42.119 42.059 0.116 0.000 0.927 186 L HN 0.187 nan 8.230 nan 0.000 0.447 187 K N -0.347 120.112 120.400 0.099 0.000 2.387 187 K HA 0.219 4.540 4.320 0.001 0.000 0.198 187 K C 0.983 177.605 176.600 0.037 0.000 1.022 187 K CA 0.501 56.818 56.287 0.049 0.000 1.128 187 K CB 0.623 33.131 32.500 0.014 0.000 0.853 187 K HN 0.259 nan 8.250 nan 0.000 0.523 188 G N 1.496 110.328 108.800 0.055 0.000 2.137 188 G HA2 -0.297 3.664 3.960 0.001 0.000 0.237 188 G HA3 -0.297 3.664 3.960 0.001 0.000 0.237 188 G C 0.185 175.100 174.900 0.024 0.000 1.002 188 G CA -0.011 45.105 45.100 0.026 0.000 0.702 188 G HN 0.435 nan 8.290 nan 0.000 0.515 189 A N -0.523 122.317 122.820 0.033 0.000 2.540 189 A HA 0.547 4.868 4.320 0.001 0.000 0.239 189 A C 1.100 178.723 177.584 0.066 0.000 1.061 189 A CA 1.367 53.425 52.037 0.035 0.000 0.758 189 A CB 0.225 19.242 19.000 0.028 0.000 0.991 189 A HN 0.593 nan 8.150 nan 0.000 0.502 190 E N 1.379 121.624 120.200 0.075 0.000 2.201 190 E HA 0.195 4.546 4.350 0.001 0.000 0.193 190 E C -0.360 176.376 176.600 0.226 0.000 0.957 190 E CA 0.568 57.055 56.400 0.145 0.000 0.858 190 E CB 0.269 30.037 29.700 0.114 0.000 0.816 190 E HN 0.740 nan 8.360 nan 0.000 0.475 191 I N 1.846 122.491 120.570 0.126 0.000 2.447 191 I HA 0.313 4.483 4.170 0.001 0.000 0.287 191 I C -0.815 175.349 176.117 0.078 0.000 1.023 191 I CA -0.525 60.857 61.300 0.137 0.000 1.083 191 I CB 2.070 40.069 38.000 -0.001 0.000 1.245 191 I HN -0.094 nan 8.210 nan 0.000 0.434 192 I N 6.449 127.102 120.570 0.138 0.000 2.330 192 I HA 0.430 4.600 4.170 0.001 0.000 0.289 192 I C -0.274 175.927 176.117 0.141 0.000 1.001 192 I CA -0.487 60.848 61.300 0.058 0.000 1.193 192 I CB 1.218 39.184 38.000 -0.056 0.000 1.345 192 I HN 0.671 nan 8.210 nan 0.000 0.461 193 C N 3.311 122.607 119.300 -0.007 0.000 3.090 193 C HA 1.063 5.524 4.460 0.001 0.000 0.305 193 C C 0.016 174.554 174.990 -0.754 0.000 1.292 193 C CA -0.456 58.495 59.018 -0.112 0.000 1.482 193 C CB 1.066 28.804 27.740 -0.003 0.000 1.897 193 C HN 0.998 nan 8.230 nan 0.000 0.469 194 G N -0.130 108.125 108.800 -0.908 0.000 2.430 194 G HA2 0.724 4.685 3.960 0.001 0.000 0.300 194 G HA3 0.724 4.685 3.960 0.001 0.000 0.300 194 G C -0.715 174.038 174.900 -0.245 0.000 1.330 194 G CA 0.105 44.664 45.100 -0.901 0.000 0.813 194 G HN 1.654 nan 8.290 nan 0.000 0.487 195 G N -1.721 107.060 108.800 -0.032 0.000 2.667 195 G HA2 0.920 4.880 3.960 0.001 0.000 0.310 195 G HA3 0.920 4.880 3.960 0.001 0.000 0.310 195 G C -1.101 174.019 174.900 0.368 0.000 1.259 195 G CA -0.347 44.856 45.100 0.171 0.000 1.019 195 G HN 1.716 nan 8.290 nan 0.000 0.496 196 Y N -2.441 117.945 120.300 0.143 0.000 2.624 196 Y HA 0.605 5.155 4.550 0.000 0.000 0.334 196 Y C -1.192 174.702 175.900 -0.011 0.000 1.155 196 Y CA -1.678 56.489 58.100 0.112 0.000 1.046 196 Y CB 1.184 39.731 38.460 0.146 0.000 1.316 196 Y HN 0.377 nan 8.280 nan 0.000 0.457 197 N N 1.500 120.191 118.700 -0.014 0.000 2.531 197 N HA 0.351 5.092 4.740 0.001 0.000 0.268 197 N C -1.561 173.811 175.510 -0.229 0.000 1.023 197 N CA -0.529 52.341 53.050 -0.300 0.000 0.896 197 N CB 2.170 40.202 38.487 -0.757 0.000 1.233 197 N HN 0.713 nan 8.380 nan 0.000 0.512 198 T N 2.717 117.231 114.554 -0.067 0.000 2.934 198 T HA 0.333 4.684 4.350 0.001 0.000 0.328 198 T C -2.608 172.030 174.700 -0.103 0.000 1.068 198 T CA -1.237 60.842 62.100 -0.035 0.000 1.018 198 T CB 1.703 70.617 68.868 0.077 0.000 1.009 198 T HN 0.128 nan 8.240 nan 0.000 0.471 199 P HA 0.070 nan 4.420 nan 0.000 0.265 199 P C 1.181 178.481 177.300 0.001 0.000 1.193 199 P CA -0.048 62.962 63.100 -0.150 0.000 0.765 199 P CB 0.449 32.053 31.700 -0.159 0.000 0.823 200 T N -1.180 113.392 114.554 0.031 0.000 3.160 200 T HA -0.072 4.279 4.350 0.001 0.000 0.257 200 T C 0.544 175.372 174.700 0.215 0.000 1.147 200 T CA 0.739 62.898 62.100 0.097 0.000 1.064 200 T CB -0.556 68.350 68.868 0.063 0.000 0.949 200 T HN 0.453 nan 8.240 nan 0.000 0.526 201 H N 1.013 120.183 119.070 0.167 0.000 2.547 201 H HA 0.406 4.963 4.556 0.001 0.000 0.342 201 H C -1.236 174.257 175.328 0.276 0.000 1.048 201 H CA -0.762 55.431 56.048 0.241 0.000 1.204 201 H CB 1.112 31.060 29.762 0.310 0.000 1.493 201 H HN 0.182 nan 8.280 nan 0.000 0.511 202 N N 6.176 124.693 118.700 -0.306 0.000 2.518 202 N HA 0.155 4.896 4.740 0.001 0.000 0.254 202 N C -2.281 172.896 175.510 -0.554 0.000 0.979 202 N CA -1.906 50.968 53.050 -0.293 0.000 0.930 202 N CB 2.197 40.655 38.487 -0.048 0.000 1.152 202 N HN 0.387 nan 8.380 nan 0.000 0.505 203 P HA -0.049 nan 4.420 nan 0.000 0.215 203 P C -1.495 175.798 177.300 -0.011 0.000 1.157 203 P CA 1.170 64.060 63.100 -0.349 0.000 0.863 203 P CB -0.486 30.963 31.700 -0.419 0.000 0.787 204 P HA -0.056 nan 4.420 nan 0.000 0.217 204 P C 0.282 177.561 177.300 -0.035 0.000 1.150 204 P CA 1.515 64.639 63.100 0.040 0.000 0.832 204 P CB 0.013 31.736 31.700 0.038 0.000 0.787 205 V N 2.255 122.127 119.914 -0.071 0.000 2.384 205 V HA 0.169 4.289 4.120 0.001 0.000 0.257 205 V C -1.705 174.317 176.094 -0.121 0.000 0.969 205 V CA -0.923 61.291 62.300 -0.143 0.000 0.910 205 V CB 1.448 33.136 31.823 -0.226 0.000 1.150 205 V HN 0.047 nan 8.190 nan 0.000 0.481 206 P HA -0.073 nan 4.420 nan 0.000 0.245 206 P C 1.156 178.533 177.300 0.129 0.000 1.206 206 P CA 0.505 63.649 63.100 0.073 0.000 0.781 206 P CB 0.420 32.226 31.700 0.176 0.000 0.994 207 Q N -0.295 119.538 119.800 0.055 0.000 2.466 207 Q HA -0.105 4.236 4.340 0.001 0.000 0.210 207 Q C 0.412 176.654 176.000 0.404 0.000 0.961 207 Q CA 0.941 56.837 55.803 0.156 0.000 0.953 207 Q CB -1.096 27.693 28.738 0.085 0.000 1.011 207 Q HN 0.516 nan 8.270 nan 0.000 0.516 208 H N -0.432 118.757 119.070 0.198 0.000 2.784 208 H HA 0.142 4.698 4.556 0.001 0.000 0.273 208 H C 0.365 175.766 175.328 0.122 0.000 1.112 208 H CA -0.433 55.699 56.048 0.139 0.000 1.162 208 H CB 0.818 30.677 29.762 0.162 0.000 1.586 208 H HN 0.174 nan 8.280 nan 0.000 0.548 209 D N 0.763 121.361 120.400 0.329 0.000 2.182 209 D HA -0.160 4.480 4.640 0.001 0.000 0.201 209 D C 1.761 178.187 176.300 0.210 0.000 0.986 209 D CA 1.381 55.536 54.000 0.260 0.000 0.847 209 D CB -0.194 40.780 40.800 0.290 0.000 0.942 209 D HN 0.770 nan 8.370 nan 0.000 0.467 210 H N -1.234 117.884 119.070 0.081 0.000 2.547 210 H HA 0.232 4.788 4.556 0.001 0.000 0.266 210 H C 1.330 176.654 175.328 -0.006 0.000 0.988 210 H CA 0.223 56.292 56.048 0.036 0.000 1.147 210 H CB -0.191 29.584 29.762 0.022 0.000 1.365 210 H HN 0.093 nan 8.280 nan 0.000 0.589 211 L N 0.224 121.236 121.223 -0.351 0.000 2.728 211 L HA 0.193 4.534 4.340 0.001 0.000 0.238 211 L C 1.402 178.123 176.870 -0.247 0.000 1.143 211 L CA -0.057 54.527 54.840 -0.427 0.000 0.937 211 L CB 0.298 41.909 42.059 -0.747 0.000 1.225 211 L HN 0.260 nan 8.230 nan 0.000 0.507 212 T N -0.571 113.957 114.554 -0.043 0.000 2.652 212 T HA -0.245 4.106 4.350 0.001 0.000 0.267 212 T C 2.109 176.868 174.700 0.099 0.000 1.039 212 T CA 2.182 64.317 62.100 0.059 0.000 1.153 212 T CB -0.076 68.842 68.868 0.083 0.000 0.863 212 T HN 0.323 nan 8.240 nan 0.000 0.428 213 S N 0.389 116.166 115.700 0.129 0.000 2.348 213 S HA -0.115 4.355 4.470 0.001 0.000 0.221 213 S C 1.770 176.479 174.600 0.183 0.000 1.033 213 S CA 1.229 59.577 58.200 0.246 0.000 1.010 213 S CB -0.683 62.715 63.200 0.331 0.000 0.891 213 S HN 0.416 nan 8.310 nan 0.000 0.442 214 F N 2.753 122.676 119.950 -0.046 0.000 2.045 214 F HA -0.241 4.287 4.527 0.001 0.000 0.297 214 F C 2.362 178.124 175.800 -0.063 0.000 1.114 214 F CA 2.597 60.528 58.000 -0.115 0.000 1.207 214 F CB -0.978 37.881 39.000 -0.235 0.000 0.964 214 F HN 0.371 nan 8.300 nan 0.000 0.486 215 H N -1.021 117.938 119.070 -0.185 0.000 2.387 215 H HA -0.163 4.394 4.556 0.001 0.000 0.299 215 H C 2.406 177.585 175.328 -0.249 0.000 1.090 215 H CA 1.750 57.617 56.048 -0.301 0.000 1.332 215 H CB -1.174 28.524 29.762 -0.107 0.000 1.386 215 H HN 0.567 nan 8.280 nan 0.000 0.516 216 H N 0.831 119.850 119.070 -0.084 0.000 2.276 216 H HA -0.061 4.496 4.556 0.001 0.000 0.301 216 H C 2.228 177.444 175.328 -0.186 0.000 1.073 216 H CA 1.225 57.184 56.048 -0.150 0.000 1.311 216 H CB -0.216 29.459 29.762 -0.144 0.000 1.379 216 H HN 0.207 nan 8.280 nan 0.000 0.494 217 L N 0.468 121.395 121.223 -0.493 0.000 2.079 217 L HA -0.206 4.134 4.340 0.001 0.000 0.210 217 L C 2.994 179.609 176.870 -0.426 0.000 1.081 217 L CA 0.988 55.528 54.840 -0.500 0.000 0.752 217 L CB -0.427 41.468 42.059 -0.272 0.000 0.896 217 L HN 0.289 nan 8.230 nan 0.000 0.433 218 L N -0.782 120.159 121.223 -0.470 0.000 2.056 218 L HA -0.156 4.185 4.340 0.001 0.000 0.207 218 L C 2.585 179.199 176.870 -0.427 0.000 1.078 218 L CA 1.705 56.245 54.840 -0.501 0.000 0.749 218 L CB -0.378 41.205 42.059 -0.792 0.000 0.901 218 L HN 0.048 nan 8.230 nan 0.000 0.433 219 S N -0.545 114.914 115.700 -0.401 0.000 2.370 219 S HA -0.162 4.308 4.470 0.001 0.000 0.226 219 S C 1.896 176.226 174.600 -0.450 0.000 1.033 219 S CA 1.795 59.769 58.200 -0.377 0.000 1.011 219 S CB -0.286 62.760 63.200 -0.257 0.000 0.852 219 S HN 0.403 nan 8.310 nan 0.000 0.457 220 M N 1.151 120.528 119.600 -0.372 0.000 2.193 220 M HA 0.005 4.486 4.480 0.001 0.000 0.265 220 M C 2.217 178.281 176.300 -0.394 0.000 1.071 220 M CA 1.257 56.387 55.300 -0.283 0.000 1.140 220 M CB -1.335 31.153 32.600 -0.187 0.000 1.369 220 M HN 0.356 nan 8.290 nan 0.000 0.423 221 Q N -1.080 118.514 119.800 -0.343 0.000 2.084 221 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 221 Q C 2.390 178.199 176.000 -0.318 0.000 0.978 221 Q CA 1.608 57.241 55.803 -0.283 0.000 0.844 221 Q CB -0.189 28.402 28.738 -0.245 0.000 0.898 221 Q HN 0.559 nan 8.270 nan 0.000 0.426 222 C N -0.315 118.740 119.300 -0.408 0.000 2.492 222 C HA 0.098 4.559 4.460 0.001 0.000 0.279 222 C C 2.699 177.345 174.990 -0.574 0.000 1.335 222 C CA 0.733 59.543 59.018 -0.347 0.000 1.734 222 C CB -1.098 26.453 27.740 -0.315 0.000 2.027 222 C HN 0.711 nan 8.230 nan 0.000 0.496 223 G N 0.076 108.223 108.800 -1.089 0.000 2.476 223 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 223 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 223 G C 1.957 176.207 174.900 -1.084 0.000 1.164 223 G CA 1.379 45.385 45.100 -1.822 0.000 0.768 223 G HN 0.541 nan 8.290 nan 0.000 0.560 224 S N -0.484 114.728 115.700 -0.812 0.000 2.348 224 S HA -0.122 4.349 4.470 0.001 0.000 0.221 224 S C 1.990 176.508 174.600 -0.136 0.000 1.033 224 S CA 1.292 59.347 58.200 -0.242 0.000 1.010 224 S CB -0.437 62.689 63.200 -0.124 0.000 0.891 224 S HN 0.515 nan 8.310 nan 0.000 0.442 225 Y N 2.258 122.401 120.300 -0.261 0.000 2.114 225 Y HA -0.184 4.367 4.550 0.001 0.000 0.282 225 Y C 2.153 177.995 175.900 -0.096 0.000 1.165 225 Y CA 1.834 59.855 58.100 -0.131 0.000 1.148 225 Y CB -0.732 37.657 38.460 -0.118 0.000 0.972 225 Y HN 0.301 nan 8.280 nan 0.000 0.504 226 Q N -0.598 118.877 119.800 -0.541 0.000 2.435 226 Q HA -0.055 4.285 4.340 0.001 0.000 0.207 226 Q C 0.773 176.347 176.000 -0.710 0.000 0.956 226 Q CA 1.091 56.284 55.803 -1.015 0.000 0.917 226 Q CB -0.049 28.229 28.738 -0.767 0.000 0.997 226 Q HN 0.609 nan 8.270 nan 0.000 0.497 227 N N -1.182 117.343 118.700 -0.291 0.000 2.171 227 N HA 0.136 4.877 4.740 0.001 0.000 0.212 227 N C -0.070 175.404 175.510 -0.060 0.000 1.184 227 N CA 0.311 53.330 53.050 -0.053 0.000 0.888 227 N CB 1.633 40.185 38.487 0.107 0.000 1.038 227 N HN 0.175 nan 8.380 nan 0.000 0.517 228 G N 0.750 109.514 108.800 -0.059 0.000 2.338 228 G HA2 -0.135 3.826 3.960 0.001 0.000 0.296 228 G HA3 -0.135 3.826 3.960 0.001 0.000 0.296 228 G C -0.186 174.683 174.900 -0.052 0.000 1.040 228 G CA 0.501 45.576 45.100 -0.042 0.000 1.004 228 G HN 0.516 nan 8.290 nan 0.000 0.509 229 A N -0.624 122.185 122.820 -0.019 0.000 2.401 229 A HA 0.763 5.084 4.320 0.001 0.000 0.310 229 A C -0.124 177.477 177.584 0.029 0.000 1.075 229 A CA -0.927 51.148 52.037 0.064 0.000 0.746 229 A CB 1.044 20.164 19.000 0.199 0.000 1.277 229 A HN 0.633 nan 8.150 nan 0.000 0.425 230 W N 1.704 123.065 121.300 0.102 0.000 2.181 230 W HA 0.432 5.092 4.660 0.000 0.000 0.335 230 W C 0.910 177.524 176.519 0.159 0.000 1.310 230 W CA 1.144 58.551 57.345 0.103 0.000 1.226 230 W CB 1.034 30.532 29.460 0.064 0.000 1.155 230 W HN 0.849 nan 8.180 nan 0.000 0.565 231 S N 1.471 117.423 115.700 0.420 0.000 2.627 231 S HA 0.950 5.420 4.470 0.001 0.000 0.283 231 S C -1.002 173.810 174.600 0.353 0.000 1.127 231 S CA -1.066 57.377 58.200 0.404 0.000 0.863 231 S CB 2.098 65.627 63.200 0.550 0.000 1.121 231 S HN 0.923 nan 8.310 nan 0.000 0.479 232 A N 0.191 123.228 122.820 0.362 0.000 2.488 232 A HA 0.899 5.219 4.320 0.001 0.000 0.298 232 A C -0.705 177.130 177.584 0.418 0.000 1.044 232 A CA -0.429 51.798 52.037 0.317 0.000 0.693 232 A CB 1.289 20.425 19.000 0.228 0.000 1.272 232 A HN 1.976 nan 8.150 nan 0.000 0.402 233 A N 1.447 124.536 122.820 0.448 0.000 2.410 233 A HA 0.751 5.071 4.320 0.001 0.000 0.289 233 A C -0.055 177.877 177.584 0.579 0.000 1.200 233 A CA 0.208 52.622 52.037 0.628 0.000 0.751 233 A CB 0.639 20.053 19.000 0.691 0.000 1.161 233 A HN 2.265 nan 8.150 nan 0.000 0.459 234 A N 2.328 125.383 122.820 0.392 0.000 2.260 234 A HA 0.672 4.992 4.320 0.001 0.000 0.312 234 A C 0.635 178.144 177.584 -0.126 0.000 1.321 234 A CA 0.216 52.364 52.037 0.185 0.000 0.928 234 A CB 0.058 19.136 19.000 0.130 0.000 1.158 234 A HN 1.468 nan 8.150 nan 0.000 0.542 235 G N 1.265 109.797 108.800 -0.446 0.000 2.425 235 G HA2 0.493 4.453 3.960 0.001 0.000 0.302 235 G HA3 0.493 4.453 3.960 0.001 0.000 0.302 235 G C -0.227 174.379 174.900 -0.491 0.000 1.159 235 G CA -0.646 43.719 45.100 -1.224 0.000 0.865 235 G HN 0.808 nan 8.290 nan 0.000 0.515 236 K N 0.106 120.252 120.400 -0.423 0.000 2.211 236 K HA 0.560 4.880 4.320 0.001 0.000 0.275 236 K C -0.174 176.296 176.600 -0.215 0.000 1.024 236 K CA -0.629 55.532 56.287 -0.209 0.000 0.887 236 K CB 1.287 33.717 32.500 -0.117 0.000 1.084 236 K HN 0.483 nan 8.250 nan 0.000 0.463 237 V N 0.465 120.295 119.914 -0.139 0.000 3.160 237 V HA 0.945 5.065 4.120 0.001 0.000 0.310 237 V C 0.168 176.213 176.094 -0.080 0.000 1.181 237 V CA 0.132 62.362 62.300 -0.116 0.000 1.047 237 V CB 0.834 32.605 31.823 -0.086 0.000 1.068 237 V HN 1.091 nan 8.190 nan 0.000 0.441 238 G N 1.331 110.087 108.800 -0.073 0.000 2.615 238 G HA2 0.035 3.996 3.960 0.001 0.000 0.218 238 G HA3 0.035 3.996 3.960 0.001 0.000 0.218 238 G C -0.554 174.310 174.900 -0.061 0.000 1.339 238 G CA 0.086 45.154 45.100 -0.054 0.000 0.884 238 G HN 2.006 nan 8.290 nan 0.000 0.559 239 M N 1.497 121.074 119.600 -0.038 0.000 2.151 239 M HA 0.569 5.049 4.480 0.001 0.000 0.349 239 M C 0.050 176.338 176.300 -0.021 0.000 1.284 239 M CA 0.019 55.299 55.300 -0.034 0.000 1.173 239 M CB 0.302 32.895 32.600 -0.012 0.000 1.469 239 M HN 0.501 nan 8.290 nan 0.000 0.439 240 E N 3.995 124.169 120.200 -0.044 0.000 2.092 240 E HA 0.171 4.521 4.350 0.001 0.000 0.271 240 E C -0.584 176.024 176.600 0.014 0.000 0.919 240 E CA -0.122 56.274 56.400 -0.007 0.000 0.760 240 E CB 0.596 30.280 29.700 -0.028 0.000 1.106 240 E HN 0.639 nan 8.360 nan 0.000 0.408 241 E N 2.868 123.126 120.200 0.096 0.000 2.228 241 E HA -0.286 4.064 4.350 0.001 0.000 0.213 241 E C 0.568 177.247 176.600 0.132 0.000 1.282 241 E CA 1.030 57.538 56.400 0.180 0.000 0.707 241 E CB -1.592 28.323 29.700 0.357 0.000 1.150 241 E HN 1.087 nan 8.360 nan 0.000 0.362 242 G N -1.173 107.675 108.800 0.079 0.000 2.176 242 G HA2 -0.381 3.580 3.960 0.001 0.000 0.253 242 G HA3 -0.381 3.580 3.960 0.001 0.000 0.253 242 G C 0.343 175.255 174.900 0.020 0.000 0.979 242 G CA 0.310 45.454 45.100 0.074 0.000 0.641 242 G HN 0.794 nan 8.290 nan 0.000 0.530 243 C N 1.275 120.524 119.300 -0.084 0.000 2.319 243 C HA 0.825 5.286 4.460 0.001 0.000 0.323 243 C C 0.555 175.403 174.990 -0.237 0.000 1.277 243 C CA -0.851 57.997 59.018 -0.282 0.000 1.517 243 C CB 0.238 27.604 27.740 -0.622 0.000 2.206 243 C HN 0.612 nan 8.230 nan 0.000 0.486 244 M N 7.263 126.754 119.600 -0.181 0.000 2.156 244 M HA 0.465 4.946 4.480 0.001 0.000 0.345 244 M C -0.992 175.215 176.300 -0.154 0.000 1.398 244 M CA 0.120 55.348 55.300 -0.120 0.000 1.148 244 M CB 0.035 32.605 32.600 -0.050 0.000 1.663 244 M HN 0.634 nan 8.290 nan 0.000 0.464 245 L N 5.461 126.592 121.223 -0.154 0.000 2.312 245 L HA 0.398 4.738 4.340 0.001 0.000 0.281 245 L C -0.262 176.551 176.870 -0.095 0.000 1.070 245 L CA -1.109 53.635 54.840 -0.159 0.000 0.805 245 L CB 1.088 43.029 42.059 -0.197 0.000 1.174 245 L HN 0.638 nan 8.230 nan 0.000 0.434 246 L N 2.531 123.719 121.223 -0.058 0.000 2.540 246 L HA 0.186 4.527 4.340 0.001 0.000 0.276 246 L C 0.884 177.755 176.870 0.001 0.000 1.212 246 L CA 0.727 55.554 54.840 -0.021 0.000 0.893 246 L CB 0.730 42.794 42.059 0.007 0.000 1.138 246 L HN 0.677 nan 8.230 nan 0.000 0.491 247 G N 2.271 111.043 108.800 -0.048 0.000 2.873 247 G HA2 0.088 4.049 3.960 0.001 0.000 0.170 247 G HA3 0.088 4.049 3.960 0.001 0.000 0.170 247 G C -0.076 174.916 174.900 0.154 0.000 1.608 247 G CA 0.155 45.253 45.100 -0.004 0.000 1.084 247 G HN 0.966 nan 8.290 nan 0.000 0.563 248 H N -1.116 118.052 119.070 0.164 0.000 2.770 248 H HA -0.143 4.413 4.556 0.000 0.000 0.309 248 H C 0.154 175.707 175.328 0.375 0.000 1.206 248 H CA -0.188 56.002 56.048 0.237 0.000 1.147 248 H CB -1.568 28.349 29.762 0.257 0.000 1.422 248 H HN 0.301 nan 8.280 nan 0.000 0.420 249 S N 0.468 116.425 115.700 0.428 0.000 2.568 249 S HA 0.294 4.765 4.470 0.001 0.000 0.282 249 S C 0.808 175.611 174.600 0.339 0.000 1.338 249 S CA 0.140 58.598 58.200 0.430 0.000 1.045 249 S CB 1.141 64.503 63.200 0.271 0.000 0.873 249 S HN 0.572 nan 8.310 nan 0.000 0.516 250 C N 1.196 120.692 119.300 0.327 0.000 3.241 250 C HA 0.815 5.276 4.460 0.001 0.000 0.312 250 C C -0.913 174.204 174.990 0.212 0.000 1.350 250 C CA -1.158 57.990 59.018 0.217 0.000 1.415 250 C CB -0.120 27.705 27.740 0.143 0.000 1.770 250 C HN 0.774 nan 8.230 nan 0.000 0.466 251 I N 1.525 122.200 120.570 0.175 0.000 2.509 251 I HA 0.682 4.852 4.170 0.001 0.000 0.293 251 I C -0.674 175.557 176.117 0.190 0.000 1.020 251 I CA -0.653 60.770 61.300 0.204 0.000 1.088 251 I CB 2.023 40.139 38.000 0.194 0.000 1.267 251 I HN 0.595 nan 8.210 nan 0.000 0.430 252 V N 4.168 124.215 119.914 0.222 0.000 2.680 252 V HA 0.710 4.830 4.120 0.001 0.000 0.309 252 V C 0.287 176.464 176.094 0.138 0.000 1.052 252 V CA -0.705 61.675 62.300 0.133 0.000 0.908 252 V CB 1.698 33.559 31.823 0.064 0.000 1.001 252 V HN 0.854 nan 8.190 nan 0.000 0.431 253 A N 5.607 128.375 122.820 -0.087 0.000 2.287 253 A HA 0.672 4.993 4.320 0.001 0.000 0.273 253 A C -1.267 175.985 177.584 -0.553 0.000 1.091 253 A CA -1.494 50.164 52.037 -0.631 0.000 0.817 253 A CB 0.229 18.881 19.000 -0.580 0.000 1.069 253 A HN 0.678 nan 8.150 nan 0.000 0.492 254 P HA -0.124 nan 4.420 nan 0.000 0.226 254 P C 1.007 178.212 177.300 -0.158 0.000 1.146 254 P CA 1.832 64.679 63.100 -0.421 0.000 0.773 254 P CB -0.289 31.126 31.700 -0.475 0.000 0.772 255 T N -5.300 109.146 114.554 -0.180 0.000 3.100 255 T HA 0.351 4.701 4.350 0.001 0.000 0.253 255 T C 1.586 176.242 174.700 -0.073 0.000 1.118 255 T CA 0.572 62.644 62.100 -0.046 0.000 1.058 255 T CB -0.511 68.288 68.868 -0.116 0.000 0.953 255 T HN 0.230 nan 8.240 nan 0.000 0.515 256 G N 1.290 110.030 108.800 -0.100 0.000 2.176 256 G HA2 -0.211 3.749 3.960 0.001 0.000 0.232 256 G HA3 -0.211 3.749 3.960 0.001 0.000 0.232 256 G C -0.259 174.554 174.900 -0.145 0.000 0.986 256 G CA -0.214 44.809 45.100 -0.127 0.000 0.643 256 G HN 0.622 nan 8.290 nan 0.000 0.522 257 E N 0.158 120.279 120.200 -0.132 0.000 2.313 257 E HA 0.514 4.864 4.350 0.001 0.000 0.276 257 E C 0.390 176.955 176.600 -0.058 0.000 1.031 257 E CA -0.489 55.851 56.400 -0.099 0.000 0.857 257 E CB 1.294 30.942 29.700 -0.087 0.000 1.040 257 E HN 0.389 nan 8.360 nan 0.000 0.408 258 I N 3.542 124.084 120.570 -0.047 0.000 2.396 258 I HA -0.029 4.141 4.170 0.001 0.000 0.289 258 I C 1.160 177.291 176.117 0.022 0.000 1.056 258 I CA -0.147 61.146 61.300 -0.012 0.000 1.365 258 I CB 0.794 38.769 38.000 -0.041 0.000 1.407 258 I HN 0.474 nan 8.210 nan 0.000 0.509 259 V N 2.969 122.926 119.914 0.073 0.000 3.621 259 V HA 0.549 4.669 4.120 0.001 0.000 0.263 259 V C 0.643 176.791 176.094 0.090 0.000 1.272 259 V CA 0.231 62.588 62.300 0.095 0.000 1.080 259 V CB 0.064 31.989 31.823 0.170 0.000 0.816 259 V HN 0.673 nan 8.190 nan 0.000 0.451 260 A N 0.420 123.295 122.820 0.092 0.000 2.515 260 A HA 0.893 5.213 4.320 0.001 0.000 0.298 260 A C -1.684 175.951 177.584 0.085 0.000 1.059 260 A CA -0.574 51.514 52.037 0.084 0.000 0.698 260 A CB 2.454 21.510 19.000 0.093 0.000 1.289 260 A HN 0.510 nan 8.150 nan 0.000 0.404 261 L N 1.196 122.469 121.223 0.083 0.000 2.493 261 L HA 0.643 4.984 4.340 0.001 0.000 0.265 261 L C 0.301 177.249 176.870 0.129 0.000 0.954 261 L CA 0.206 55.103 54.840 0.097 0.000 0.844 261 L CB 2.266 44.344 42.059 0.032 0.000 1.302 261 L HN 0.990 nan 8.230 nan 0.000 0.405 262 T N -0.434 114.227 114.554 0.179 0.000 2.899 262 T HA 0.462 4.812 4.350 0.001 0.000 0.295 262 T C 0.766 175.578 174.700 0.187 0.000 1.033 262 T CA 0.252 62.450 62.100 0.163 0.000 1.084 262 T CB 1.037 69.999 68.868 0.156 0.000 0.979 262 T HN 0.801 nan 8.240 nan 0.000 0.532 263 T N -2.674 111.956 114.554 0.127 0.000 3.016 263 T HA 0.264 4.614 4.350 0.001 0.000 0.271 263 T C 0.835 175.575 174.700 0.067 0.000 0.968 263 T CA 0.150 62.319 62.100 0.115 0.000 0.891 263 T CB -0.188 68.740 68.868 0.100 0.000 1.149 263 T HN 0.959 nan 8.240 nan 0.000 0.524 264 T N 0.219 114.806 114.554 0.055 0.000 2.952 264 T HA 0.685 5.036 4.350 0.001 0.000 0.286 264 T C 0.314 175.025 174.700 0.018 0.000 1.024 264 T CA -1.028 61.090 62.100 0.031 0.000 1.029 264 T CB 1.406 70.293 68.868 0.030 0.000 1.094 264 T HN 0.149 nan 8.240 nan 0.000 0.515 265 L N 0.837 122.062 121.223 0.003 0.000 2.912 265 L HA 0.417 4.757 4.340 0.001 0.000 0.240 265 L C 0.454 177.320 176.870 -0.007 0.000 1.262 265 L CA -0.267 54.566 54.840 -0.011 0.000 1.058 265 L CB -0.457 41.588 42.059 -0.022 0.000 1.383 265 L HN 0.711 nan 8.230 nan 0.000 0.512 266 E N -1.117 119.086 120.200 0.004 0.000 2.393 266 E HA 0.299 4.650 4.350 0.001 0.000 0.265 266 E C -1.018 175.588 176.600 0.010 0.000 0.941 266 E CA -1.218 55.185 56.400 0.005 0.000 0.801 266 E CB 1.260 30.965 29.700 0.009 0.000 1.313 266 E HN -0.047 nan 8.360 nan 0.000 0.435 267 D N 1.824 122.229 120.400 0.008 0.000 2.571 267 D HA -0.024 4.617 4.640 0.001 0.000 0.231 267 D C -0.418 175.900 176.300 0.030 0.000 1.133 267 D CA 1.324 55.334 54.000 0.016 0.000 0.862 267 D CB 0.401 41.205 40.800 0.007 0.000 1.179 267 D HN 0.316 nan 8.370 nan 0.000 0.474 268 E N 0.623 120.852 120.200 0.048 0.000 2.481 268 E HA 0.233 4.583 4.350 0.001 0.000 0.301 268 E C -1.723 174.919 176.600 0.069 0.000 0.948 268 E CA -0.542 55.890 56.400 0.055 0.000 0.804 268 E CB 1.306 31.039 29.700 0.055 0.000 1.265 268 E HN 0.081 nan 8.360 nan 0.000 0.406 269 V N 5.705 125.656 119.914 0.062 0.000 2.465 269 V HA 0.477 4.597 4.120 0.001 0.000 0.279 269 V C 0.452 176.579 176.094 0.056 0.000 1.045 269 V CA -0.373 61.962 62.300 0.059 0.000 0.938 269 V CB 0.751 32.602 31.823 0.047 0.000 0.986 269 V HN 0.506 nan 8.190 nan 0.000 0.467 270 I N 2.277 122.884 120.570 0.060 0.000 2.785 270 I HA 0.980 5.150 4.170 0.001 0.000 0.302 270 I C -0.181 175.967 176.117 0.052 0.000 1.069 270 I CA -0.446 60.892 61.300 0.062 0.000 1.045 270 I CB 2.707 40.757 38.000 0.084 0.000 1.236 270 I HN 0.646 nan 8.210 nan 0.000 0.429 271 T N 1.270 115.853 114.554 0.047 0.000 2.896 271 T HA 0.920 5.271 4.350 0.001 0.000 0.297 271 T C -0.727 173.997 174.700 0.041 0.000 1.108 271 T CA -0.721 61.400 62.100 0.035 0.000 1.004 271 T CB 1.913 70.792 68.868 0.019 0.000 1.159 271 T HN 1.348 nan 8.240 nan 0.000 0.499 272 A N 0.700 123.534 122.820 0.023 0.000 2.589 272 A HA 0.874 5.194 4.320 0.001 0.000 0.296 272 A C -0.317 177.236 177.584 -0.050 0.000 1.062 272 A CA -0.655 51.397 52.037 0.025 0.000 0.686 272 A CB 1.077 20.130 19.000 0.089 0.000 1.282 272 A HN 1.712 nan 8.150 nan 0.000 0.404 273 A N 1.969 124.760 122.820 -0.048 0.000 2.454 273 A HA 0.595 4.915 4.320 0.001 0.000 0.260 273 A C -0.317 177.079 177.584 -0.314 0.000 1.106 273 A CA 0.088 52.055 52.037 -0.116 0.000 0.780 273 A CB -0.274 18.702 19.000 -0.040 0.000 1.044 273 A HN 0.813 nan 8.150 nan 0.000 0.498 274 L N 3.073 123.997 121.223 -0.498 0.000 2.305 274 L HA 0.327 4.667 4.340 0.001 0.000 0.284 274 L C -0.730 175.792 176.870 -0.579 0.000 1.013 274 L CA -0.671 53.544 54.840 -1.041 0.000 0.819 274 L CB 1.707 43.121 42.059 -1.075 0.000 1.227 274 L HN 0.715 nan 8.230 nan 0.000 0.417 275 D N 3.794 123.978 120.400 -0.360 0.000 2.412 275 D HA 0.245 4.885 4.640 0.001 0.000 0.224 275 D C 0.915 177.313 176.300 0.165 0.000 1.093 275 D CA -0.343 53.661 54.000 0.008 0.000 0.850 275 D CB 1.307 42.210 40.800 0.171 0.000 1.046 275 D HN 0.398 nan 8.370 nan 0.000 0.507 276 L N 2.355 123.599 121.223 0.035 0.000 2.265 276 L HA -0.081 4.260 4.340 0.001 0.000 0.215 276 L C 1.219 178.203 176.870 0.190 0.000 1.117 276 L CA 0.799 55.710 54.840 0.118 0.000 0.782 276 L CB -0.005 42.065 42.059 0.018 0.000 0.914 276 L HN 0.363 nan 8.230 nan 0.000 0.441 277 D N -0.470 120.019 120.400 0.148 0.000 2.349 277 D HA -0.049 4.591 4.640 0.001 0.000 0.224 277 D C 2.077 178.464 176.300 0.145 0.000 1.029 277 D CA 0.274 54.346 54.000 0.120 0.000 0.879 277 D CB 0.031 40.879 40.800 0.079 0.000 0.906 277 D HN 0.196 nan 8.370 nan 0.000 0.528 278 R N 0.151 120.793 120.500 0.236 0.000 2.189 278 R HA -0.043 4.297 4.340 0.001 0.000 0.223 278 R C 1.960 178.298 176.300 0.064 0.000 1.092 278 R CA 0.264 56.466 56.100 0.171 0.000 0.989 278 R CB -0.522 29.929 30.300 0.251 0.000 0.876 278 R HN 0.249 nan 8.270 nan 0.000 0.457 279 C N 0.093 119.446 119.300 0.090 0.000 2.410 279 C HA -0.087 4.373 4.460 0.001 0.000 0.281 279 C C 2.396 177.387 174.990 0.003 0.000 1.318 279 C CA 0.580 59.605 59.018 0.012 0.000 1.776 279 C CB -0.989 26.784 27.740 0.055 0.000 1.942 279 C HN 0.452 nan 8.230 nan 0.000 0.508 280 R N 0.848 121.366 120.500 0.031 0.000 2.241 280 R HA -0.109 4.231 4.340 0.001 0.000 0.224 280 R C 1.910 178.269 176.300 0.098 0.000 1.101 280 R CA 0.851 56.966 56.100 0.026 0.000 0.995 280 R CB -0.318 30.001 30.300 0.031 0.000 0.870 280 R HN 0.656 nan 8.270 nan 0.000 0.463 281 E N -0.070 120.184 120.200 0.090 0.000 2.204 281 E HA -0.152 4.199 4.350 0.001 0.000 0.195 281 E C 1.164 177.837 176.600 0.122 0.000 0.990 281 E CA 0.729 57.194 56.400 0.108 0.000 0.821 281 E CB 0.243 29.953 29.700 0.017 0.000 0.750 281 E HN 0.175 nan 8.360 nan 0.000 0.477 282 L N -0.717 120.547 121.223 0.068 0.000 2.526 282 L HA 0.108 4.449 4.340 0.001 0.000 0.210 282 L C 1.842 178.722 176.870 0.017 0.000 1.048 282 L CA 0.642 55.505 54.840 0.038 0.000 0.852 282 L CB -0.544 41.574 42.059 0.099 0.000 1.128 282 L HN -0.037 nan 8.230 nan 0.000 0.482 283 R N 0.485 120.959 120.500 -0.044 0.000 2.299 283 R HA 0.026 4.366 4.340 0.001 0.000 0.197 283 R C 0.782 176.982 176.300 -0.166 0.000 0.971 283 R CA 0.293 56.296 56.100 -0.161 0.000 1.030 283 R CB 0.095 30.263 30.300 -0.220 0.000 0.932 283 R HN 0.370 nan 8.270 nan 0.000 0.477 284 E N -0.708 119.380 120.200 -0.187 0.000 2.603 284 E HA 0.097 4.448 4.350 0.001 0.000 0.211 284 E C 0.050 176.210 176.600 -0.733 0.000 0.995 284 E CA -0.049 56.108 56.400 -0.406 0.000 0.990 284 E CB 0.433 29.868 29.700 -0.443 0.000 1.036 284 E HN 0.250 nan 8.360 nan 0.000 0.475 285 H N -1.439 117.622 119.070 -0.015 0.000 5.336 285 H HA 0.103 4.660 4.556 0.001 0.000 0.097 285 H C 1.344 176.677 175.328 0.008 0.000 1.317 285 H CA -0.257 55.788 56.048 -0.005 0.000 0.237 285 H CB -0.602 29.130 29.762 -0.050 0.000 1.687 285 H HN -0.005 nan 8.280 nan 0.000 0.126 286 I N 0.899 121.451 120.570 -0.030 0.000 2.286 286 I HA -0.181 3.990 4.170 0.001 0.000 0.248 286 I C 0.284 176.205 176.117 -0.326 0.000 1.115 286 I CA 1.598 62.700 61.300 -0.330 0.000 1.392 286 I CB -0.007 37.613 38.000 -0.634 0.000 1.065 286 I HN 0.110 nan 8.210 nan 0.000 0.418 287 F N 0.983 120.975 119.950 0.071 0.000 2.883 287 F HA 0.248 4.776 4.527 0.001 0.000 0.312 287 F C 0.411 176.246 175.800 0.058 0.000 1.246 287 F CA -0.743 57.320 58.000 0.105 0.000 1.238 287 F CB -0.303 38.688 39.000 -0.014 0.000 1.195 287 F HN 0.001 nan 8.300 nan 0.000 0.526 288 N N 1.598 120.478 118.700 0.299 0.000 2.605 288 N HA -0.023 4.717 4.740 0.001 0.000 0.258 288 N C 1.137 176.789 175.510 0.236 0.000 1.156 288 N CA 0.111 53.226 53.050 0.108 0.000 1.008 288 N CB -0.075 38.389 38.487 -0.038 0.000 1.354 288 N HN 0.135 nan 8.380 nan 0.000 0.509 289 F N 1.915 121.921 119.950 0.094 0.000 2.045 289 F HA -0.227 4.301 4.527 0.001 0.000 0.297 289 F C 2.242 178.062 175.800 0.033 0.000 1.114 289 F CA 1.168 59.220 58.000 0.088 0.000 1.207 289 F CB -0.502 38.534 39.000 0.061 0.000 0.964 289 F HN 0.449 nan 8.300 nan 0.000 0.486 290 K N 0.088 120.615 120.400 0.211 0.000 2.280 290 K HA -0.090 4.231 4.320 0.001 0.000 0.202 290 K C 2.001 178.599 176.600 -0.003 0.000 1.047 290 K CA 1.038 57.375 56.287 0.083 0.000 0.942 290 K CB -0.281 32.247 32.500 0.047 0.000 0.739 290 K HN 0.271 nan 8.250 nan 0.000 0.457 291 A N -0.721 122.044 122.820 -0.092 0.000 1.911 291 A HA -0.052 4.268 4.320 0.001 0.000 0.212 291 A C 1.492 178.947 177.584 -0.214 0.000 1.189 291 A CA 0.893 52.775 52.037 -0.258 0.000 0.639 291 A CB -0.272 18.402 19.000 -0.543 0.000 0.839 291 A HN 0.391 nan 8.150 nan 0.000 0.449 292 H N -1.399 117.742 119.070 0.119 0.000 2.604 292 H HA 0.253 4.809 4.556 0.001 0.000 0.273 292 H C 0.621 176.027 175.328 0.129 0.000 0.971 292 H CA -0.393 55.728 56.048 0.121 0.000 1.249 292 H CB 0.326 30.177 29.762 0.149 0.000 1.449 292 H HN 0.212 nan 8.280 nan 0.000 0.512 293 R N 1.647 122.290 120.500 0.238 0.000 2.694 293 R HA 0.089 4.430 4.340 0.001 0.000 0.268 293 R C -0.214 176.124 176.300 0.064 0.000 1.061 293 R CA 0.186 56.406 56.100 0.199 0.000 1.133 293 R CB 0.512 30.891 30.300 0.133 0.000 1.020 293 R HN 0.247 nan 8.270 nan 0.000 0.475 294 Q N 2.213 121.966 119.800 -0.078 0.000 2.928 294 Q HA 0.182 4.523 4.340 0.001 0.000 0.353 294 Q C -2.111 173.333 176.000 -0.928 0.000 0.870 294 Q CA -1.624 53.997 55.803 -0.304 0.000 0.963 294 Q CB 1.514 30.222 28.738 -0.051 0.000 1.419 294 Q HN 0.432 nan 8.270 nan 0.000 0.396 295 P HA -0.198 nan 4.420 nan 0.000 0.223 295 P C 1.367 178.363 177.300 -0.507 0.000 1.144 295 P CA 1.191 63.819 63.100 -0.787 0.000 0.783 295 P CB 0.316 31.874 31.700 -0.237 0.000 0.771 296 Q N -0.774 118.758 119.800 -0.446 0.000 2.364 296 Q HA -0.165 4.175 4.340 0.001 0.000 0.207 296 Q C 0.710 176.418 176.000 -0.486 0.000 0.970 296 Q CA 1.587 57.151 55.803 -0.399 0.000 0.888 296 Q CB -1.323 27.167 28.738 -0.413 0.000 0.951 296 Q HN 0.449 nan 8.270 nan 0.000 0.469 297 H N -0.889 118.006 119.070 -0.292 0.000 2.517 297 H HA 0.211 4.768 4.556 0.001 0.000 0.282 297 H C 0.067 175.447 175.328 0.087 0.000 1.023 297 H CA -0.020 55.958 56.048 -0.117 0.000 1.169 297 H CB 0.173 29.895 29.762 -0.068 0.000 1.454 297 H HN 0.317 nan 8.280 nan 0.000 0.556 298 Y N -1.721 118.612 120.300 0.055 0.000 2.531 298 Y HA 0.210 4.761 4.550 0.001 0.000 0.249 298 Y C 2.227 178.145 175.900 0.029 0.000 1.168 298 Y CA -0.478 57.643 58.100 0.036 0.000 1.226 298 Y CB 0.846 39.309 38.460 0.005 0.000 1.177 298 Y HN 0.264 nan 8.280 nan 0.000 0.527 299 G N 1.138 110.021 108.800 0.138 0.000 2.475 299 G HA2 -0.296 3.665 3.960 0.001 0.000 0.220 299 G HA3 -0.296 3.665 3.960 0.001 0.000 0.220 299 G C 1.491 176.454 174.900 0.105 0.000 1.125 299 G CA 0.864 46.021 45.100 0.094 0.000 0.755 299 G HN 0.341 nan 8.290 nan 0.000 0.565 300 L N 0.875 122.165 121.223 0.111 0.000 2.191 300 L HA 0.091 4.432 4.340 0.001 0.000 0.212 300 L C 2.586 179.521 176.870 0.107 0.000 1.103 300 L CA 1.097 55.996 54.840 0.098 0.000 0.769 300 L CB -0.293 41.820 42.059 0.090 0.000 0.908 300 L HN 0.291 nan 8.230 nan 0.000 0.438 301 I N -0.507 120.130 120.570 0.112 0.000 2.361 301 I HA -0.235 3.936 4.170 0.001 0.000 0.251 301 I C 2.117 178.305 176.117 0.118 0.000 1.133 301 I CA 1.210 62.571 61.300 0.101 0.000 1.413 301 I CB -0.566 37.479 38.000 0.074 0.000 1.073 301 I HN 0.360 nan 8.210 nan 0.000 0.424 302 A N -0.162 122.737 122.820 0.132 0.000 2.308 302 A HA 0.123 4.443 4.320 0.001 0.000 0.217 302 A C 0.716 178.448 177.584 0.247 0.000 1.216 302 A CA -0.178 51.955 52.037 0.160 0.000 0.864 302 A CB -0.246 18.837 19.000 0.139 0.000 0.902 302 A HN 0.284 nan 8.150 nan 0.000 0.499 303 E N -0.203 120.118 120.200 0.201 0.000 2.354 303 E HA 0.468 4.819 4.350 0.001 0.000 0.269 303 E C -0.595 176.187 176.600 0.302 0.000 1.036 303 E CA 0.059 56.571 56.400 0.187 0.000 0.876 303 E CB 0.574 30.333 29.700 0.098 0.000 1.009 303 E HN 0.527 nan 8.360 nan 0.000 0.416 304 F N 0.000 119.966 119.950 0.027 0.000 2.286 304 F HA 0.000 4.528 4.527 0.001 0.000 0.279 304 F CA 0.000 58.014 58.000 0.023 0.000 1.383 304 F CB 0.000 39.011 39.000 0.019 0.000 1.145 304 F HN 0.000 nan 8.300 nan 0.000 0.574