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 3b9k_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVRLQESGPG LVQPSQTLSL TcSVSGFSLI SDSVHWVRQP PGKGLEWMGG DATA SEQUENCE IWADGSTEYN SALKSRLSIS RDTSKSQGFL KLQTDDTAIY FcTSNRESYF DATA SEQUENCE DYWGQGTMVT VSSAQTTAPS VYPLAPGCGD XXTTSSTVTL GCLVKGYFPE DATA SEQUENCE PVTVXTWXXN SGALSSDXXX VHTFPAVLQS XXXXGLYTLT SSVTSSTWXP DATA SEQUENCE SQXTVTCNXV AHPASSTKVD KAVXXXXXEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.030 176.000 0.050 0.000 1.003 1 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 1 Q CB 0.000 28.768 28.738 0.049 0.000 1.108 2 V N 3.249 123.201 119.914 0.062 0.000 2.732 2 V HA 0.657 4.778 4.120 0.002 0.000 0.297 2 V C 0.372 176.537 176.094 0.117 0.000 1.060 2 V CA -0.115 62.225 62.300 0.067 0.000 1.038 2 V CB 1.327 33.051 31.823 -0.164 0.000 1.003 2 V HN 0.788 nan 8.190 nan 0.000 0.481 3 R N 3.358 123.922 120.500 0.106 0.000 2.566 3 R HA 0.630 4.971 4.340 0.002 0.000 0.271 3 R C -2.436 173.903 176.300 0.064 0.000 1.071 3 R CA -0.681 55.476 56.100 0.095 0.000 0.915 3 R CB 1.492 31.818 30.300 0.044 0.000 1.228 3 R HN 0.557 nan 8.270 nan 0.000 0.449 4 L N 2.758 124.041 121.223 0.099 0.000 2.386 4 L HA 0.547 4.888 4.340 0.002 0.000 0.271 4 L C -0.676 176.224 176.870 0.051 0.000 0.993 4 L CA -0.586 54.279 54.840 0.041 0.000 0.819 4 L CB 1.910 44.001 42.059 0.055 0.000 1.294 4 L HN 0.608 nan 8.230 nan 0.000 0.414 5 Q N 1.454 121.265 119.800 0.019 0.000 2.292 5 Q HA 0.521 4.862 4.340 0.002 0.000 0.270 5 Q C -1.170 174.859 176.000 0.049 0.000 1.024 5 Q CA -0.586 55.244 55.803 0.045 0.000 0.768 5 Q CB 1.804 30.562 28.738 0.035 0.000 1.250 5 Q HN 0.638 nan 8.270 nan 0.000 0.447 6 E N 1.027 121.279 120.200 0.087 0.000 2.374 6 E HA 0.543 4.894 4.350 0.002 0.000 0.260 6 E C -0.941 175.740 176.600 0.136 0.000 1.101 6 E CA -0.037 56.455 56.400 0.154 0.000 0.907 6 E CB 1.329 31.166 29.700 0.228 0.000 1.014 6 E HN 0.612 nan 8.360 nan 0.000 0.427 7 S N -0.607 115.191 115.700 0.163 0.000 2.565 7 S HA 0.845 5.316 4.470 0.002 0.000 0.274 7 S C -0.329 174.322 174.600 0.086 0.000 1.144 7 S CA -0.521 57.740 58.200 0.102 0.000 0.849 7 S CB 1.672 64.918 63.200 0.077 0.000 1.103 7 S HN 0.886 nan 8.310 nan 0.000 0.455 8 G N 0.832 109.656 108.800 0.040 0.000 2.315 8 G HA2 0.548 4.509 3.960 0.002 0.000 0.294 8 G HA3 0.548 4.509 3.960 0.002 0.000 0.294 8 G C -2.591 172.301 174.900 -0.013 0.000 1.300 8 G CA -0.166 44.935 45.100 0.002 0.000 0.843 8 G HN 0.676 nan 8.290 nan 0.000 0.527 9 P HA 0.153 nan 4.420 nan 0.000 0.218 9 P C 1.554 178.843 177.300 -0.017 0.000 1.152 9 P CA 2.435 65.521 63.100 -0.023 0.000 0.826 9 P CB 0.312 31.993 31.700 -0.031 0.000 0.790 10 G N -0.118 108.669 108.800 -0.022 0.000 2.659 10 G HA2 -0.211 3.750 3.960 0.002 0.000 0.212 10 G HA3 -0.211 3.750 3.960 0.002 0.000 0.212 10 G C -0.383 174.518 174.900 0.002 0.000 1.226 10 G CA 0.052 45.145 45.100 -0.011 0.000 0.739 10 G HN 0.568 nan 8.290 nan 0.000 0.528 11 L N 1.131 122.361 121.223 0.012 0.000 2.356 11 L HA 0.908 5.249 4.340 0.002 0.000 0.277 11 L C -0.384 176.510 176.870 0.040 0.000 0.996 11 L CA -1.025 53.846 54.840 0.051 0.000 0.822 11 L CB 2.051 44.158 42.059 0.081 0.000 1.256 11 L HN 0.801 nan 8.230 nan 0.000 0.413 12 V N 5.371 125.310 119.914 0.043 0.000 2.709 12 V HA 0.504 4.625 4.120 0.002 0.000 0.308 12 V C -0.384 175.728 176.094 0.030 0.000 1.062 12 V CA -0.462 61.847 62.300 0.016 0.000 0.901 12 V CB 2.120 33.926 31.823 -0.028 0.000 1.003 12 V HN 0.912 nan 8.190 nan 0.000 0.425 13 Q N 5.773 125.582 119.800 0.016 0.000 2.394 13 Q HA 0.324 4.665 4.340 0.002 0.000 0.248 13 Q C -2.342 173.653 176.000 -0.007 0.000 0.992 13 Q CA -1.459 54.348 55.803 0.006 0.000 0.888 13 Q CB 0.947 29.683 28.738 -0.002 0.000 1.257 13 Q HN 0.557 nan 8.270 nan 0.000 0.462 14 P HA -0.019 nan 4.420 nan 0.000 0.269 14 P C -0.456 176.831 177.300 -0.022 0.000 1.209 14 P CA 0.356 63.446 63.100 -0.016 0.000 0.776 14 P CB 0.737 32.426 31.700 -0.019 0.000 0.876 15 S N -2.424 113.261 115.700 -0.025 0.000 2.857 15 S HA -0.197 4.274 4.470 0.002 0.000 0.268 15 S C 0.425 175.006 174.600 -0.031 0.000 1.297 15 S CA 1.012 59.196 58.200 -0.027 0.000 1.280 15 S CB -1.735 61.450 63.200 -0.025 0.000 1.562 15 S HN 0.634 nan 8.310 nan 0.000 0.661 16 Q N 0.997 120.778 119.800 -0.033 0.000 2.252 16 Q HA 0.736 5.077 4.340 0.002 0.000 0.256 16 Q C -0.124 175.844 176.000 -0.052 0.000 1.020 16 Q CA -0.102 55.678 55.803 -0.039 0.000 0.913 16 Q CB 1.128 29.846 28.738 -0.033 0.000 1.286 16 Q HN 0.281 nan 8.270 nan 0.000 0.480 17 T N 1.329 115.845 114.554 -0.062 0.000 2.875 17 T HA 0.492 4.843 4.350 0.002 0.000 0.284 17 T C -0.943 173.695 174.700 -0.103 0.000 0.995 17 T CA -0.511 61.540 62.100 -0.082 0.000 1.060 17 T CB 0.519 69.338 68.868 -0.083 0.000 0.967 17 T HN 0.468 nan 8.240 nan 0.000 0.476 18 L N 2.889 124.029 121.223 -0.138 0.000 2.264 18 L HA 0.565 4.906 4.340 0.002 0.000 0.289 18 L C -0.428 176.317 176.870 -0.208 0.000 1.044 18 L CA 0.245 54.971 54.840 -0.190 0.000 0.807 18 L CB 0.950 42.849 42.059 -0.267 0.000 1.192 18 L HN 0.500 nan 8.230 nan 0.000 0.425 19 S N 6.444 122.037 115.700 -0.178 0.000 2.566 19 S HA 0.657 5.128 4.470 0.002 0.000 0.324 19 S C -0.537 173.975 174.600 -0.146 0.000 1.081 19 S CA -0.531 57.572 58.200 -0.160 0.000 1.105 19 S CB 0.700 63.833 63.200 -0.112 0.000 0.981 19 S HN 0.540 nan 8.310 nan 0.000 0.464 20 L N 2.262 123.362 121.223 -0.206 0.000 2.330 20 L HA 0.658 4.998 4.340 0.002 0.000 0.271 20 L C 0.063 177.001 176.870 0.115 0.000 1.013 20 L CA -0.676 54.095 54.840 -0.114 0.000 0.816 20 L CB 1.972 43.846 42.059 -0.308 0.000 1.287 20 L HN 0.403 nan 8.230 nan 0.000 0.435 21 T N 0.613 115.325 114.554 0.263 0.000 2.807 21 T HA 0.240 4.591 4.350 0.002 0.000 0.279 21 T C -0.948 173.948 174.700 0.327 0.000 0.993 21 T CA -0.295 62.006 62.100 0.335 0.000 0.970 21 T CB 1.393 70.429 68.868 0.281 0.000 0.950 21 T HN 0.596 nan 8.240 nan 0.000 0.441 22 c N 4.051 122.798 118.600 0.245 0.000 2.255 22 c HA 0.665 5.236 4.570 0.002 0.000 0.326 22 c C 0.270 174.306 174.090 -0.090 0.000 1.258 22 c CA -0.410 55.923 56.329 0.005 0.000 1.676 22 c CB -1.019 41.332 42.510 -0.266 0.000 2.314 22 c HN 0.877 nan 8.230 nan 0.000 0.509 23 S N 4.866 120.524 115.700 -0.070 0.000 2.429 23 S HA 0.534 5.004 4.470 0.002 0.000 0.302 23 S C -0.059 174.452 174.600 -0.149 0.000 1.115 23 S CA -0.583 57.551 58.200 -0.110 0.000 1.095 23 S CB 1.129 64.294 63.200 -0.058 0.000 0.987 23 S HN 0.947 nan 8.310 nan 0.000 0.474 24 V N 1.004 120.767 119.914 -0.251 0.000 2.966 24 V HA 0.946 5.067 4.120 0.002 0.000 0.317 24 V C 0.022 175.862 176.094 -0.425 0.000 1.070 24 V CA -0.576 61.486 62.300 -0.397 0.000 1.008 24 V CB 1.775 33.127 31.823 -0.785 0.000 1.070 24 V HN 0.703 nan 8.190 nan 0.000 0.457 25 S N 1.185 116.619 115.700 -0.443 0.000 2.649 25 S HA 0.671 5.142 4.470 0.002 0.000 0.274 25 S C 0.358 174.835 174.600 -0.205 0.000 1.176 25 S CA 0.583 58.623 58.200 -0.266 0.000 0.988 25 S CB 0.837 63.959 63.200 -0.129 0.000 1.071 25 S HN 2.745 nan 8.310 nan 0.000 0.478 26 G N 2.968 111.673 108.800 -0.158 0.000 2.157 26 G HA2 -0.124 3.837 3.960 0.002 0.000 0.239 26 G HA3 -0.124 3.837 3.960 0.002 0.000 0.239 26 G C -0.199 174.740 174.900 0.065 0.000 0.982 26 G CA 0.579 45.658 45.100 -0.034 0.000 0.650 26 G HN 1.808 nan 8.290 nan 0.000 0.527 27 F N -1.458 118.434 119.950 -0.097 0.000 2.773 27 F HA 0.825 5.353 4.527 0.002 0.000 0.314 27 F C -0.627 175.128 175.800 -0.075 0.000 1.160 27 F CA -1.058 56.883 58.000 -0.099 0.000 0.920 27 F CB 1.054 39.965 39.000 -0.148 0.000 1.323 27 F HN 0.352 nan 8.300 nan 0.000 0.457 28 S N 1.440 117.287 115.700 0.244 0.000 2.451 28 S HA 0.510 4.981 4.470 0.002 0.000 0.301 28 S C 0.599 175.309 174.600 0.183 0.000 1.116 28 S CA -0.807 57.452 58.200 0.098 0.000 1.093 28 S CB 0.929 64.174 63.200 0.074 0.000 1.017 28 S HN 0.798 nan 8.310 nan 0.000 0.482 29 L N 5.140 126.403 121.223 0.066 0.000 2.275 29 L HA -0.050 4.290 4.340 0.002 0.000 0.215 29 L C 2.082 179.011 176.870 0.100 0.000 1.119 29 L CA 1.018 55.917 54.840 0.098 0.000 0.790 29 L CB -0.505 41.562 42.059 0.013 0.000 0.919 29 L HN 0.796 nan 8.230 nan 0.000 0.443 30 I N -3.064 117.552 120.570 0.077 0.000 3.176 30 I HA -0.115 4.056 4.170 0.002 0.000 0.275 30 I C 2.069 178.236 176.117 0.084 0.000 1.298 30 I CA 1.294 62.638 61.300 0.074 0.000 1.445 30 I CB -0.156 37.876 38.000 0.053 0.000 1.075 30 I HN 0.212 nan 8.210 nan 0.000 0.482 31 S N -1.329 114.432 115.700 0.102 0.000 2.549 31 S HA 0.257 4.728 4.470 0.002 0.000 0.225 31 S C 0.162 174.808 174.600 0.077 0.000 1.039 31 S CA -0.530 57.719 58.200 0.081 0.000 0.942 31 S CB 0.380 63.619 63.200 0.064 0.000 0.881 31 S HN 0.436 nan 8.310 nan 0.000 0.503 32 D N 1.962 122.432 120.400 0.118 0.000 2.756 32 D HA 0.367 5.008 4.640 0.002 0.000 0.226 32 D C -0.838 175.554 176.300 0.153 0.000 1.186 32 D CA -0.266 53.779 54.000 0.074 0.000 0.845 32 D CB 2.255 42.960 40.800 -0.159 0.000 1.610 32 D HN 0.370 nan 8.370 nan 0.000 0.465 33 S N -0.325 115.476 115.700 0.169 0.000 2.593 33 S HA 0.448 4.918 4.470 0.002 0.000 0.269 33 S C 0.074 174.717 174.600 0.072 0.000 1.334 33 S CA -0.571 57.715 58.200 0.143 0.000 1.015 33 S CB 1.003 64.331 63.200 0.212 0.000 0.912 33 S HN 0.241 nan 8.310 nan 0.000 0.541 34 V N 3.046 122.928 119.914 -0.053 0.000 2.378 34 V HA 0.436 4.557 4.120 0.002 0.000 0.288 34 V C -0.098 175.825 176.094 -0.285 0.000 1.016 34 V CA -0.603 61.606 62.300 -0.152 0.000 0.840 34 V CB 0.727 32.433 31.823 -0.194 0.000 0.994 34 V HN 0.908 nan 8.190 nan 0.000 0.431 35 H N 2.177 121.018 119.070 -0.382 0.000 2.651 35 H HA 0.479 5.036 4.556 0.002 0.000 0.353 35 H C -1.509 173.512 175.328 -0.511 0.000 1.178 35 H CA -0.544 55.319 56.048 -0.309 0.000 1.224 35 H CB 2.389 32.027 29.762 -0.207 0.000 1.702 35 H HN 0.588 nan 8.280 nan 0.000 0.550 36 W N 0.856 122.099 121.300 -0.095 0.000 2.785 36 W HA 0.477 5.138 4.660 0.001 0.000 0.333 36 W C -1.011 175.477 176.519 -0.051 0.000 1.062 36 W CA -0.480 56.833 57.345 -0.054 0.000 1.233 36 W CB 1.680 31.126 29.460 -0.023 0.000 1.413 36 W HN 0.121 nan 8.180 nan 0.000 0.489 37 V N 3.961 124.056 119.914 0.301 0.000 2.638 37 V HA 0.587 4.707 4.120 0.002 0.000 0.306 37 V C -0.223 176.079 176.094 0.347 0.000 1.052 37 V CA -1.265 61.209 62.300 0.289 0.000 0.885 37 V CB 1.769 33.770 31.823 0.297 0.000 0.999 37 V HN 0.594 nan 8.190 nan 0.000 0.424 38 R N 3.350 123.940 120.500 0.149 0.000 2.832 38 R HA 0.835 5.176 4.340 0.002 0.000 0.271 38 R C -0.953 175.330 176.300 -0.028 0.000 0.996 38 R CA -0.881 55.137 56.100 -0.136 0.000 0.977 38 R CB 2.243 32.170 30.300 -0.621 0.000 1.168 38 R HN 0.644 nan 8.270 nan 0.000 0.482 39 Q N 1.925 121.655 119.800 -0.117 0.000 2.483 39 Q HA 0.358 4.699 4.340 0.002 0.000 0.245 39 Q C -2.614 173.362 176.000 -0.040 0.000 0.902 39 Q CA -2.174 53.633 55.803 0.006 0.000 0.767 39 Q CB 2.429 31.268 28.738 0.168 0.000 1.341 39 Q HN 0.482 nan 8.270 nan 0.000 0.453 40 P HA 0.107 nan 4.420 nan 0.000 0.269 40 P C -2.577 174.740 177.300 0.029 0.000 1.209 40 P CA -1.045 62.057 63.100 0.004 0.000 0.776 40 P CB -0.065 31.647 31.700 0.021 0.000 0.876 41 P HA -0.041 nan 4.420 nan 0.000 0.256 41 P C 1.022 178.351 177.300 0.048 0.000 1.173 41 P CA 1.431 64.559 63.100 0.047 0.000 0.768 41 P CB -0.377 31.359 31.700 0.060 0.000 0.758 42 G N 1.846 110.673 108.800 0.045 0.000 2.159 42 G HA2 -0.215 3.745 3.960 0.002 0.000 0.256 42 G HA3 -0.215 3.745 3.960 0.002 0.000 0.256 42 G C 0.257 175.181 174.900 0.040 0.000 0.977 42 G CA 0.048 45.173 45.100 0.042 0.000 0.652 42 G HN 0.515 nan 8.290 nan 0.000 0.531 43 K N 0.023 120.448 120.400 0.042 0.000 2.354 43 K HA 0.717 5.038 4.320 0.002 0.000 0.238 43 K C 0.897 177.524 176.600 0.046 0.000 1.068 43 K CA -0.058 56.254 56.287 0.042 0.000 0.925 43 K CB 0.770 33.295 32.500 0.040 0.000 1.286 43 K HN 0.325 nan 8.250 nan 0.000 0.500 44 G N 0.116 108.946 108.800 0.051 0.000 2.547 44 G HA2 0.465 4.426 3.960 0.002 0.000 0.291 44 G HA3 0.465 4.426 3.960 0.002 0.000 0.291 44 G C -0.393 174.552 174.900 0.077 0.000 1.211 44 G CA -0.750 44.385 45.100 0.058 0.000 0.950 44 G HN 0.292 nan 8.290 nan 0.000 0.504 45 L N 0.135 121.412 121.223 0.090 0.000 2.380 45 L HA 0.324 4.665 4.340 0.002 0.000 0.273 45 L C 0.486 177.452 176.870 0.159 0.000 1.138 45 L CA 0.018 54.936 54.840 0.131 0.000 0.832 45 L CB 1.054 43.190 42.059 0.129 0.000 1.124 45 L HN 0.550 nan 8.230 nan 0.000 0.454 46 E N 3.114 123.419 120.200 0.176 0.000 2.216 46 E HA 0.110 4.461 4.350 0.002 0.000 0.260 46 E C -1.423 175.341 176.600 0.274 0.000 0.880 46 E CA -0.849 55.674 56.400 0.204 0.000 0.765 46 E CB 1.100 30.879 29.700 0.132 0.000 1.174 46 E HN 0.488 nan 8.360 nan 0.000 0.417 47 W N 6.957 128.356 121.300 0.167 0.000 2.308 47 W HA 0.106 4.766 4.660 0.001 0.000 0.324 47 W C 0.110 176.741 176.519 0.186 0.000 1.387 47 W CA 0.159 57.612 57.345 0.180 0.000 1.250 47 W CB 0.605 30.215 29.460 0.250 0.000 1.257 47 W HN 0.722 nan 8.180 nan 0.000 0.554 48 M N 4.663 123.985 119.600 -0.464 0.000 2.557 48 M HA 0.340 4.821 4.480 0.002 0.000 0.262 48 M C 1.131 176.889 176.300 -0.903 0.000 1.168 48 M CA 1.287 56.317 55.300 -0.449 0.000 1.194 48 M CB 0.054 32.589 32.600 -0.108 0.000 1.311 48 M HN 0.607 nan 8.290 nan 0.000 0.489 49 G N -1.021 107.087 108.800 -1.154 0.000 2.323 49 G HA2 0.479 4.440 3.960 0.002 0.000 0.291 49 G HA3 0.479 4.440 3.960 0.002 0.000 0.291 49 G C -1.621 173.011 174.900 -0.447 0.000 1.278 49 G CA -0.333 44.135 45.100 -1.054 0.000 0.860 49 G HN 0.442 nan 8.290 nan 0.000 0.504 50 G N -1.450 107.009 108.800 -0.567 0.000 2.576 50 G HA2 0.631 4.592 3.960 0.002 0.000 0.290 50 G HA3 0.631 4.592 3.960 0.002 0.000 0.290 50 G C -1.849 172.589 174.900 -0.770 0.000 1.442 50 G CA -0.295 44.297 45.100 -0.847 0.000 0.792 50 G HN 1.279 nan 8.290 nan 0.000 0.491 51 I N 0.887 121.110 120.570 -0.577 0.000 2.359 51 I HA 0.484 4.655 4.170 0.002 0.000 0.284 51 I C -0.307 175.636 176.117 -0.289 0.000 1.018 51 I CA -1.008 60.103 61.300 -0.315 0.000 1.173 51 I CB 0.446 38.395 38.000 -0.086 0.000 1.326 51 I HN 0.573 nan 8.210 nan 0.000 0.462 52 W N 5.114 126.405 121.300 -0.016 0.000 2.160 52 W HA 0.208 4.868 4.660 0.001 0.000 0.352 52 W C 1.658 178.213 176.519 0.061 0.000 1.288 52 W CA 0.133 57.516 57.345 0.063 0.000 1.279 52 W CB 0.427 29.933 29.460 0.076 0.000 1.181 52 W HN 0.608 nan 8.180 nan 0.000 0.593 53 A N 1.239 124.296 122.820 0.395 0.000 1.948 53 A HA -0.311 4.010 4.320 0.002 0.000 0.220 53 A C 1.655 179.348 177.584 0.182 0.000 1.177 53 A CA 2.187 54.362 52.037 0.229 0.000 0.636 53 A CB -0.939 18.177 19.000 0.193 0.000 0.815 53 A HN 0.753 nan 8.150 nan 0.000 0.449 54 D N -2.625 117.894 120.400 0.199 0.000 2.363 54 D HA 0.263 4.904 4.640 0.002 0.000 0.220 54 D C 1.228 177.605 176.300 0.130 0.000 0.994 54 D CA 1.310 55.389 54.000 0.133 0.000 0.890 54 D CB -0.375 40.481 40.800 0.093 0.000 0.906 54 D HN 0.837 nan 8.370 nan 0.000 0.530 55 G N -0.321 108.576 108.800 0.162 0.000 2.278 55 G HA2 -0.233 3.728 3.960 0.002 0.000 0.210 55 G HA3 -0.233 3.728 3.960 0.002 0.000 0.210 55 G C 0.464 175.453 174.900 0.148 0.000 1.000 55 G CA 0.200 45.379 45.100 0.132 0.000 0.635 55 G HN 0.788 nan 8.290 nan 0.000 0.495 56 S N 0.377 116.195 115.700 0.196 0.000 2.608 56 S HA 0.688 5.159 4.470 0.002 0.000 0.261 56 S C 0.182 174.940 174.600 0.263 0.000 1.314 56 S CA 0.920 59.251 58.200 0.219 0.000 0.992 56 S CB 1.640 64.968 63.200 0.213 0.000 0.935 56 S HN 1.735 nan 8.310 nan 0.000 0.564 57 T N -1.234 113.440 114.554 0.200 0.000 2.909 57 T HA 0.691 5.042 4.350 0.002 0.000 0.299 57 T C -1.508 173.189 174.700 -0.005 0.000 1.073 57 T CA -0.885 61.198 62.100 -0.028 0.000 0.999 57 T CB 1.780 70.556 68.868 -0.155 0.000 1.098 57 T HN 0.628 nan 8.240 nan 0.000 0.477 58 E N 1.327 121.426 120.200 -0.168 0.000 2.292 58 E HA 0.466 4.817 4.350 0.002 0.000 0.272 58 E C -1.570 174.948 176.600 -0.136 0.000 0.881 58 E CA -0.537 55.933 56.400 0.117 0.000 0.754 58 E CB 2.547 32.584 29.700 0.560 0.000 1.201 58 E HN 0.754 nan 8.360 nan 0.000 0.425 59 Y N 0.215 120.635 120.300 0.201 0.000 2.570 59 Y HA 0.250 4.800 4.550 0.001 0.000 0.345 59 Y C 0.782 176.664 175.900 -0.031 0.000 1.014 59 Y CA -1.083 56.956 58.100 -0.101 0.000 1.063 59 Y CB 1.266 39.688 38.460 -0.063 0.000 1.272 59 Y HN 0.355 nan 8.280 nan 0.000 0.477 60 N N 0.691 119.307 118.700 -0.139 0.000 2.458 60 N HA -0.065 4.676 4.740 0.002 0.000 0.258 60 N C 0.952 176.562 175.510 0.167 0.000 1.219 60 N CA 0.856 53.988 53.050 0.137 0.000 0.902 60 N CB 1.257 39.751 38.487 0.012 0.000 1.076 60 N HN 0.831 nan 8.380 nan 0.000 0.455 61 S N 3.159 118.977 115.700 0.197 0.000 2.402 61 S HA -0.111 4.360 4.470 0.002 0.000 0.229 61 S C 1.890 176.541 174.600 0.084 0.000 1.021 61 S CA 0.836 59.118 58.200 0.137 0.000 0.974 61 S CB -0.413 62.868 63.200 0.135 0.000 0.800 61 S HN 0.650 nan 8.310 nan 0.000 0.484 62 A N 1.401 124.272 122.820 0.085 0.000 2.019 62 A HA 0.210 4.531 4.320 0.002 0.000 0.219 62 A C 2.156 179.757 177.584 0.028 0.000 1.164 62 A CA 1.248 53.318 52.037 0.056 0.000 0.644 62 A CB -0.534 18.506 19.000 0.066 0.000 0.805 62 A HN 0.574 nan 8.150 nan 0.000 0.449 63 L N -2.293 118.941 121.223 0.019 0.000 2.642 63 L HA 0.110 4.451 4.340 0.002 0.000 0.233 63 L C 2.080 178.902 176.870 -0.079 0.000 1.077 63 L CA 0.328 55.156 54.840 -0.020 0.000 0.879 63 L CB -0.179 41.871 42.059 -0.014 0.000 1.151 63 L HN 0.303 nan 8.230 nan 0.000 0.495 64 K N 1.076 121.432 120.400 -0.073 0.000 2.137 64 K HA -0.340 3.981 4.320 0.002 0.000 0.216 64 K C 2.069 178.501 176.600 -0.281 0.000 1.052 64 K CA 2.399 58.561 56.287 -0.208 0.000 0.939 64 K CB -0.177 32.286 32.500 -0.063 0.000 0.724 64 K HN 0.398 nan 8.250 nan 0.000 0.465 65 S N -0.525 115.084 115.700 -0.151 0.000 2.561 65 S HA -0.013 4.458 4.470 0.002 0.000 0.225 65 S C 1.372 175.893 174.600 -0.131 0.000 0.977 65 S CA 0.444 58.565 58.200 -0.131 0.000 0.926 65 S CB 0.045 63.201 63.200 -0.073 0.000 0.769 65 S HN 0.343 nan 8.310 nan 0.000 0.533 66 R N -0.441 119.975 120.500 -0.139 0.000 2.404 66 R HA 0.489 4.830 4.340 0.002 0.000 0.237 66 R C -0.334 175.881 176.300 -0.141 0.000 0.907 66 R CA -0.051 55.980 56.100 -0.116 0.000 1.063 66 R CB 0.395 30.648 30.300 -0.078 0.000 1.134 66 R HN 0.325 nan 8.270 nan 0.000 0.529 67 L N 0.457 121.553 121.223 -0.212 0.000 2.346 67 L HA 0.439 4.780 4.340 0.002 0.000 0.276 67 L C -0.567 176.162 176.870 -0.235 0.000 1.006 67 L CA -0.690 54.036 54.840 -0.189 0.000 0.817 67 L CB 2.206 44.185 42.059 -0.134 0.000 1.272 67 L HN -0.107 nan 8.230 nan 0.000 0.421 68 S N 4.434 120.103 115.700 -0.051 0.000 2.776 68 S HA 0.586 5.057 4.470 0.002 0.000 0.284 68 S C -0.846 173.834 174.600 0.134 0.000 1.160 68 S CA -0.543 57.695 58.200 0.064 0.000 1.051 68 S CB 0.539 63.737 63.200 -0.004 0.000 1.037 68 S HN 0.424 nan 8.310 nan 0.000 0.485 69 I N 4.628 125.357 120.570 0.265 0.000 2.359 69 I HA 0.478 4.649 4.170 0.002 0.000 0.294 69 I C 0.536 176.751 176.117 0.163 0.000 0.987 69 I CA -0.343 61.051 61.300 0.156 0.000 1.225 69 I CB 1.754 39.807 38.000 0.088 0.000 1.366 69 I HN 0.731 nan 8.210 nan 0.000 0.466 70 S N 6.560 122.390 115.700 0.215 0.000 2.851 70 S HA 0.874 5.344 4.470 0.002 0.000 0.317 70 S C -0.633 174.129 174.600 0.270 0.000 1.144 70 S CA -0.980 57.362 58.200 0.237 0.000 0.862 70 S CB 2.580 65.931 63.200 0.251 0.000 1.259 70 S HN 0.802 nan 8.310 nan 0.000 0.564 71 R N -0.539 120.132 120.500 0.285 0.000 2.716 71 R HA 0.644 4.985 4.340 0.002 0.000 0.271 71 R C -2.465 173.994 176.300 0.264 0.000 1.028 71 R CA -0.725 55.456 56.100 0.134 0.000 0.883 71 R CB 1.086 31.387 30.300 0.003 0.000 1.250 71 R HN 0.567 nan 8.270 nan 0.000 0.465 72 D N 0.754 121.254 120.400 0.167 0.000 2.469 72 D HA 0.253 4.894 4.640 0.002 0.000 0.251 72 D C -0.127 176.197 176.300 0.040 0.000 1.173 72 D CA -0.482 53.628 54.000 0.183 0.000 0.882 72 D CB 2.152 43.147 40.800 0.324 0.000 1.129 72 D HN 0.572 nan 8.370 nan 0.000 0.549 73 T N 0.870 115.446 114.554 0.037 0.000 2.985 73 T HA -0.095 4.256 4.350 0.002 0.000 0.266 73 T C 1.994 176.695 174.700 0.001 0.000 1.076 73 T CA 1.197 63.301 62.100 0.006 0.000 1.135 73 T CB 0.071 68.953 68.868 0.023 0.000 0.890 73 T HN 0.502 nan 8.240 nan 0.000 0.480 74 S N 2.670 118.382 115.700 0.019 0.000 2.374 74 S HA -0.153 4.318 4.470 0.002 0.000 0.227 74 S C 1.566 176.164 174.600 -0.002 0.000 1.037 74 S CA 0.966 59.173 58.200 0.013 0.000 1.024 74 S CB -0.400 62.816 63.200 0.026 0.000 0.861 74 S HN 0.512 nan 8.310 nan 0.000 0.456 75 K N 1.144 121.545 120.400 0.003 0.000 2.493 75 K HA 0.354 4.675 4.320 0.002 0.000 0.207 75 K C -0.109 176.452 176.600 -0.065 0.000 1.033 75 K CA 0.093 56.374 56.287 -0.011 0.000 1.161 75 K CB 0.227 32.751 32.500 0.039 0.000 0.873 75 K HN 0.226 nan 8.250 nan 0.000 0.491 76 S N 2.037 117.680 115.700 -0.095 0.000 3.378 76 S HA -0.200 4.271 4.470 0.002 0.000 0.365 76 S C -0.444 174.036 174.600 -0.200 0.000 0.951 76 S CA 0.865 58.967 58.200 -0.164 0.000 1.274 76 S CB -0.964 62.109 63.200 -0.211 0.000 0.915 76 S HN 0.469 nan 8.310 nan 0.000 0.513 77 Q N -0.507 119.154 119.800 -0.232 0.000 2.323 77 Q HA 0.577 4.917 4.340 0.002 0.000 0.271 77 Q C 0.122 175.736 176.000 -0.644 0.000 1.048 77 Q CA -0.401 55.164 55.803 -0.398 0.000 0.792 77 Q CB 2.226 30.731 28.738 -0.389 0.000 1.280 77 Q HN 0.472 nan 8.270 nan 0.000 0.441 78 G N 1.551 110.020 108.800 -0.551 0.000 2.400 78 G HA2 0.709 4.670 3.960 0.002 0.000 0.333 78 G HA3 0.709 4.670 3.960 0.002 0.000 0.333 78 G C -1.299 173.388 174.900 -0.355 0.000 1.143 78 G CA -0.197 44.652 45.100 -0.419 0.000 0.914 78 G HN 0.361 nan 8.290 nan 0.000 0.480 79 F N 0.219 120.326 119.950 0.262 0.000 2.540 79 F HA 0.581 5.109 4.527 0.001 0.000 0.317 79 F C -0.086 175.740 175.800 0.042 0.000 1.104 79 F CA -1.045 57.050 58.000 0.158 0.000 0.913 79 F CB 2.481 41.514 39.000 0.055 0.000 1.170 79 F HN 0.363 nan 8.300 nan 0.000 0.450 80 L N 3.754 124.921 121.223 -0.093 0.000 2.381 80 L HA 0.649 4.990 4.340 0.002 0.000 0.274 80 L C -1.355 175.323 176.870 -0.320 0.000 0.988 80 L CA -0.338 54.215 54.840 -0.479 0.000 0.824 80 L CB 1.421 42.602 42.059 -1.462 0.000 1.263 80 L HN 0.606 nan 8.230 nan 0.000 0.410 81 K N 6.113 126.389 120.400 -0.207 0.000 2.316 81 K HA 0.812 5.133 4.320 0.002 0.000 0.251 81 K C -1.646 174.854 176.600 -0.166 0.000 0.934 81 K CA -0.664 55.520 56.287 -0.173 0.000 0.802 81 K CB 2.463 34.895 32.500 -0.113 0.000 1.171 81 K HN 0.529 nan 8.250 nan 0.000 0.426 82 L N 2.554 123.762 121.223 -0.025 0.000 2.751 82 L HA 0.177 4.518 4.340 0.002 0.000 0.261 82 L C -1.112 175.756 176.870 -0.004 0.000 0.927 82 L CA -0.749 54.083 54.840 -0.014 0.000 0.968 82 L CB 2.139 44.186 42.059 -0.020 0.000 1.432 82 L HN 0.572 nan 8.230 nan 0.000 0.439 83 Q N -0.185 119.620 119.800 0.008 0.000 2.237 83 Q HA 0.327 4.668 4.340 0.002 0.000 0.219 83 Q C 1.179 177.193 176.000 0.023 0.000 0.999 83 Q CA 0.068 55.878 55.803 0.012 0.000 0.959 83 Q CB 1.125 29.872 28.738 0.015 0.000 1.173 83 Q HN 0.688 nan 8.270 nan 0.000 0.527 84 T N -2.957 111.610 114.554 0.021 0.000 3.023 84 T HA -0.110 4.241 4.350 0.002 0.000 0.266 84 T C 0.920 175.652 174.700 0.053 0.000 1.093 84 T CA 0.997 63.118 62.100 0.035 0.000 1.129 84 T CB -0.162 68.717 68.868 0.018 0.000 0.899 84 T HN 0.705 nan 8.240 nan 0.000 0.491 85 D N 1.245 121.672 120.400 0.046 0.000 2.371 85 D HA -0.050 4.590 4.640 0.002 0.000 0.234 85 D C 0.888 177.232 176.300 0.073 0.000 1.049 85 D CA 0.150 54.182 54.000 0.054 0.000 0.907 85 D CB -0.505 40.319 40.800 0.041 0.000 0.891 85 D HN 0.334 nan 8.370 nan 0.000 0.531 86 D N 0.157 120.612 120.400 0.091 0.000 2.347 86 D HA -0.040 4.601 4.640 0.002 0.000 0.213 86 D C 0.141 176.571 176.300 0.217 0.000 0.985 86 D CA 0.402 54.495 54.000 0.155 0.000 0.879 86 D CB -0.220 40.659 40.800 0.132 0.000 0.919 86 D HN 0.135 nan 8.370 nan 0.000 0.526 87 T N 1.600 116.247 114.554 0.155 0.000 2.831 87 T HA 0.380 4.731 4.350 0.002 0.000 0.291 87 T C 0.288 175.076 174.700 0.146 0.000 0.981 87 T CA 0.113 62.314 62.100 0.167 0.000 1.174 87 T CB 0.656 69.607 68.868 0.138 0.000 0.929 87 T HN 0.162 nan 8.240 nan 0.000 0.532 88 A N 3.701 126.632 122.820 0.185 0.000 2.515 88 A HA 0.590 4.911 4.320 0.002 0.000 0.292 88 A C -1.283 176.304 177.584 0.005 0.000 1.065 88 A CA -0.908 51.134 52.037 0.009 0.000 0.641 88 A CB 0.949 19.814 19.000 -0.224 0.000 1.306 88 A HN 0.607 nan 8.150 nan 0.000 0.441 89 I N 1.275 121.764 120.570 -0.134 0.000 2.416 89 I HA 0.227 4.398 4.170 0.002 0.000 0.288 89 I C -1.033 174.862 176.117 -0.369 0.000 1.051 89 I CA 0.272 61.442 61.300 -0.217 0.000 1.375 89 I CB 0.015 37.802 38.000 -0.355 0.000 1.407 89 I HN 0.532 nan 8.210 nan 0.000 0.516 90 Y N 6.457 126.649 120.300 -0.180 0.000 2.353 90 Y HA 0.387 4.939 4.550 0.002 0.000 0.340 90 Y C -0.039 175.864 175.900 0.005 0.000 0.972 90 Y CA -0.389 57.720 58.100 0.014 0.000 1.157 90 Y CB 0.957 39.477 38.460 0.099 0.000 1.157 90 Y HN 0.287 nan 8.280 nan 0.000 0.495 91 F N 2.484 122.645 119.950 0.352 0.000 2.397 91 F HA 0.553 5.080 4.527 0.001 0.000 0.331 91 F C 0.351 176.215 175.800 0.106 0.000 1.090 91 F CA -1.082 57.084 58.000 0.278 0.000 1.065 91 F CB 0.922 40.130 39.000 0.346 0.000 1.184 91 F HN 0.469 nan 8.300 nan 0.000 0.499 92 c N 0.081 118.683 118.600 0.004 0.000 2.435 92 c HA 0.958 5.529 4.570 0.002 0.000 0.333 92 c C -0.285 173.593 174.090 -0.354 0.000 1.202 92 c CA -0.379 55.620 56.329 -0.549 0.000 1.830 92 c CB 0.752 42.608 42.510 -1.090 0.000 2.326 92 c HN 0.869 nan 8.230 nan 0.000 0.507 93 T N 1.167 115.384 114.554 -0.562 0.000 2.838 93 T HA 0.791 5.142 4.350 0.002 0.000 0.292 93 T C -0.615 173.858 174.700 -0.379 0.000 1.113 93 T CA -0.398 61.309 62.100 -0.655 0.000 1.008 93 T CB 1.745 69.785 68.868 -1.381 0.000 1.259 93 T HN 1.082 nan 8.240 nan 0.000 0.520 94 S N 0.789 116.335 115.700 -0.257 0.000 2.651 94 S HA 0.558 5.029 4.470 0.002 0.000 0.279 94 S C -1.757 172.832 174.600 -0.018 0.000 1.148 94 S CA -0.884 57.267 58.200 -0.082 0.000 0.837 94 S CB 1.092 64.212 63.200 -0.135 0.000 1.138 94 S HN 0.801 nan 8.310 nan 0.000 0.478 95 N N 2.277 120.976 118.700 -0.001 0.000 2.898 95 N HA 0.273 5.014 4.740 0.002 0.000 0.245 95 N C 0.317 175.775 175.510 -0.086 0.000 1.185 95 N CA -0.610 52.413 53.050 -0.046 0.000 0.879 95 N CB 0.818 39.266 38.487 -0.066 0.000 1.157 95 N HN 0.610 nan 8.380 nan 0.000 0.503 96 R N 1.606 122.049 120.500 -0.096 0.000 2.051 96 R HA 0.045 4.385 4.340 0.002 0.000 0.225 96 R C 0.601 176.810 176.300 -0.152 0.000 1.155 96 R CA 1.323 57.305 56.100 -0.196 0.000 0.945 96 R CB 0.297 30.395 30.300 -0.336 0.000 0.840 96 R HN 0.463 nan 8.270 nan 0.000 0.432 97 E N -0.720 119.429 120.200 -0.085 0.000 2.498 97 E HA 0.174 4.525 4.350 0.002 0.000 0.203 97 E C -0.638 175.846 176.600 -0.194 0.000 1.013 97 E CA -0.332 56.002 56.400 -0.110 0.000 0.927 97 E CB 1.246 30.932 29.700 -0.023 0.000 1.012 97 E HN 0.062 nan 8.360 nan 0.000 0.482 98 S N -1.038 114.504 115.700 -0.263 0.000 2.819 98 S HA 0.353 4.824 4.470 0.002 0.000 0.299 98 S C -1.309 172.983 174.600 -0.513 0.000 1.192 98 S CA -0.699 57.292 58.200 -0.347 0.000 0.847 98 S CB 0.432 63.529 63.200 -0.172 0.000 1.224 98 S HN 0.085 nan 8.310 nan 0.000 0.537 99 Y N 1.188 121.422 120.300 -0.110 0.000 2.813 99 Y HA 0.479 5.030 4.550 0.001 0.000 0.378 99 Y C -0.877 174.857 175.900 -0.276 0.000 1.023 99 Y CA -0.644 57.364 58.100 -0.154 0.000 1.567 99 Y CB -0.401 37.976 38.460 -0.139 0.000 1.492 99 Y HN 0.267 nan 8.280 nan 0.000 0.533 100 F N 1.098 120.965 119.950 -0.138 0.000 2.347 100 F HA 0.282 4.810 4.527 0.001 0.000 0.366 100 F C 0.540 176.231 175.800 -0.181 0.000 1.107 100 F CA -1.739 56.083 58.000 -0.296 0.000 1.058 100 F CB 1.056 39.757 39.000 -0.498 0.000 1.236 100 F HN 0.198 nan 8.300 nan 0.000 0.456 101 D N 0.390 120.764 120.400 -0.044 0.000 2.479 101 D HA 0.056 4.697 4.640 0.002 0.000 0.216 101 D C -0.476 175.630 176.300 -0.324 0.000 1.110 101 D CA 0.255 54.192 54.000 -0.105 0.000 0.841 101 D CB -0.072 40.635 40.800 -0.155 0.000 1.040 101 D HN 0.276 nan 8.370 nan 0.000 0.505 102 Y N -0.601 119.642 120.300 -0.095 0.000 2.442 102 Y HA 0.509 5.061 4.550 0.002 0.000 0.344 102 Y C -0.998 174.838 175.900 -0.108 0.000 0.976 102 Y CA -1.089 57.008 58.100 -0.005 0.000 1.040 102 Y CB 1.588 40.013 38.460 -0.058 0.000 1.228 102 Y HN -0.235 nan 8.280 nan 0.000 0.451 103 W N 0.710 122.074 121.300 0.106 0.000 2.950 103 W HA 0.705 5.366 4.660 0.002 0.000 0.340 103 W C 0.348 176.921 176.519 0.090 0.000 1.139 103 W CA -1.150 56.220 57.345 0.041 0.000 1.188 103 W CB 1.300 30.726 29.460 -0.057 0.000 1.426 103 W HN 0.696 nan 8.180 nan 0.000 0.531 104 G N 0.277 109.294 108.800 0.363 0.000 2.516 104 G HA2 0.316 4.277 3.960 0.002 0.000 0.276 104 G HA3 0.316 4.277 3.960 0.002 0.000 0.276 104 G C 0.299 175.432 174.900 0.388 0.000 1.390 104 G CA -0.325 44.954 45.100 0.298 0.000 1.050 104 G HN 0.623 nan 8.290 nan 0.000 0.519 105 Q N -1.579 118.395 119.800 0.289 0.000 2.319 105 Q HA 0.423 4.764 4.340 0.002 0.000 0.209 105 Q C 0.874 177.003 176.000 0.214 0.000 0.884 105 Q CA 0.231 56.188 55.803 0.258 0.000 0.938 105 Q CB 0.490 29.314 28.738 0.144 0.000 1.098 105 Q HN 1.405 nan 8.270 nan 0.000 0.517 106 G N 0.528 109.401 108.800 0.121 0.000 2.705 106 G HA2 -0.151 3.810 3.960 0.002 0.000 0.686 106 G HA3 -0.151 3.810 3.960 0.002 0.000 0.686 106 G C -0.850 173.980 174.900 -0.117 0.000 1.285 106 G CA -0.179 44.743 45.100 -0.296 0.000 0.800 106 G HN 0.229 nan 8.290 nan 0.000 0.611 107 T N 0.976 115.474 114.554 -0.093 0.000 2.928 107 T HA 0.576 4.927 4.350 0.002 0.000 0.296 107 T C 0.002 174.718 174.700 0.027 0.000 1.000 107 T CA -0.201 61.903 62.100 0.006 0.000 0.989 107 T CB 1.178 70.092 68.868 0.077 0.000 1.005 107 T HN 1.213 nan 8.240 nan 0.000 0.442 108 M N 5.727 125.336 119.600 0.015 0.000 2.180 108 M HA 0.628 5.109 4.480 0.002 0.000 0.358 108 M C -1.444 174.899 176.300 0.071 0.000 1.233 108 M CA -0.304 55.021 55.300 0.041 0.000 1.114 108 M CB 0.640 33.244 32.600 0.006 0.000 1.594 108 M HN 0.362 nan 8.290 nan 0.000 0.467 109 V N 4.700 124.697 119.914 0.138 0.000 2.531 109 V HA 0.579 4.700 4.120 0.002 0.000 0.301 109 V C -0.401 175.765 176.094 0.122 0.000 1.034 109 V CA -0.648 61.708 62.300 0.092 0.000 0.865 109 V CB 1.999 33.827 31.823 0.008 0.000 0.995 109 V HN 0.906 nan 8.190 nan 0.000 0.424 110 T N 4.060 118.672 114.554 0.096 0.000 2.829 110 T HA 0.577 4.928 4.350 0.002 0.000 0.280 110 T C -0.447 174.337 174.700 0.140 0.000 0.999 110 T CA -0.426 61.759 62.100 0.141 0.000 0.983 110 T CB 1.782 70.752 68.868 0.170 0.000 0.968 110 T HN 0.337 nan 8.240 nan 0.000 0.446 111 V N 2.949 122.946 119.914 0.139 0.000 2.313 111 V HA 0.716 4.837 4.120 0.002 0.000 0.278 111 V C 0.055 176.213 176.094 0.107 0.000 1.017 111 V CA -0.346 62.014 62.300 0.100 0.000 0.823 111 V CB 1.008 32.869 31.823 0.063 0.000 1.010 111 V HN 0.918 nan 8.190 nan 0.000 0.443 112 S N 2.566 118.332 115.700 0.111 0.000 2.596 112 S HA 0.557 5.028 4.470 0.002 0.000 0.270 112 S C 0.370 174.958 174.600 -0.021 0.000 1.155 112 S CA 0.159 58.369 58.200 0.018 0.000 0.827 112 S CB 2.288 65.501 63.200 0.021 0.000 1.130 112 S HN 0.872 nan 8.310 nan 0.000 0.467 113 S N 0.976 116.603 115.700 -0.121 0.000 2.650 113 S HA 0.565 5.036 4.470 0.002 0.000 0.240 113 S C 0.516 175.000 174.600 -0.193 0.000 1.007 113 S CA 0.105 58.243 58.200 -0.103 0.000 0.984 113 S CB 0.201 63.353 63.200 -0.079 0.000 0.910 113 S HN 1.019 nan 8.310 nan 0.000 0.509 114 A N 2.385 124.947 122.820 -0.431 0.000 2.466 114 A HA 0.441 4.762 4.320 0.002 0.000 0.238 114 A C 0.489 177.879 177.584 -0.324 0.000 1.074 114 A CA -0.372 51.273 52.037 -0.654 0.000 0.774 114 A CB 0.096 18.122 19.000 -1.624 0.000 1.015 114 A HN 0.738 nan 8.150 nan 0.000 0.498 115 Q N 0.756 120.479 119.800 -0.127 0.000 2.205 115 Q HA 0.461 4.802 4.340 0.002 0.000 0.249 115 Q C -0.737 175.434 176.000 0.284 0.000 0.948 115 Q CA -0.574 55.281 55.803 0.088 0.000 0.895 115 Q CB 0.611 29.375 28.738 0.044 0.000 1.249 115 Q HN 0.540 nan 8.270 nan 0.000 0.458 116 T N 2.683 117.422 114.554 0.308 0.000 2.831 116 T HA 0.153 4.504 4.350 0.002 0.000 0.291 116 T C -0.698 174.141 174.700 0.232 0.000 0.981 116 T CA 0.345 62.636 62.100 0.318 0.000 1.174 116 T CB 0.030 69.028 68.868 0.216 0.000 0.929 116 T HN 0.579 nan 8.240 nan 0.000 0.532 117 T N 2.697 117.399 114.554 0.245 0.000 3.011 117 T HA 0.574 4.925 4.350 0.002 0.000 0.303 117 T C 0.095 174.806 174.700 0.018 0.000 0.997 117 T CA -0.774 61.401 62.100 0.126 0.000 1.007 117 T CB 1.389 70.323 68.868 0.110 0.000 1.017 117 T HN 0.751 nan 8.240 nan 0.000 0.443 118 A N 5.368 128.194 122.820 0.010 0.000 2.498 118 A HA 0.584 4.905 4.320 0.002 0.000 0.239 118 A C -1.937 175.587 177.584 -0.099 0.000 1.068 118 A CA -0.923 51.075 52.037 -0.065 0.000 0.766 118 A CB -0.316 18.688 19.000 0.007 0.000 1.003 118 A HN 0.537 nan 8.150 nan 0.000 0.497 119 P HA 0.226 nan 4.420 nan 0.000 0.274 119 P C -0.560 176.671 177.300 -0.116 0.000 1.246 119 P CA -0.274 62.781 63.100 -0.075 0.000 0.795 119 P CB 0.833 32.459 31.700 -0.123 0.000 1.006 120 S N -0.012 115.585 115.700 -0.171 0.000 2.449 120 S HA 0.383 4.854 4.470 0.002 0.000 0.310 120 S C -0.188 174.062 174.600 -0.583 0.000 1.096 120 S CA -0.623 57.348 58.200 -0.383 0.000 1.095 120 S CB 0.802 63.751 63.200 -0.420 0.000 1.007 120 S HN 0.174 nan 8.310 nan 0.000 0.474 121 V N 4.690 124.282 119.914 -0.537 0.000 2.370 121 V HA 0.476 4.596 4.120 0.002 0.000 0.283 121 V C -1.340 174.532 176.094 -0.370 0.000 1.023 121 V CA -0.579 61.490 62.300 -0.386 0.000 0.857 121 V CB 0.326 32.030 31.823 -0.197 0.000 0.985 121 V HN 0.776 nan 8.190 nan 0.000 0.443 122 Y N 4.893 125.208 120.300 0.024 0.000 2.406 122 Y HA 0.551 5.102 4.550 0.002 0.000 0.340 122 Y C -2.307 173.622 175.900 0.048 0.000 0.975 122 Y CA -3.432 54.688 58.100 0.034 0.000 1.056 122 Y CB 1.636 40.117 38.460 0.037 0.000 1.210 122 Y HN 0.441 nan 8.280 nan 0.000 0.448 123 P HA 0.057 nan 4.420 nan 0.000 0.269 123 P C -0.807 176.580 177.300 0.146 0.000 1.205 123 P CA 0.369 63.566 63.100 0.162 0.000 0.780 123 P CB 0.642 32.425 31.700 0.138 0.000 0.858 124 L N 1.029 122.323 121.223 0.119 0.000 2.457 124 L HA 0.662 5.003 4.340 0.002 0.000 0.266 124 L C -0.154 176.711 176.870 -0.009 0.000 0.979 124 L CA -0.522 54.358 54.840 0.067 0.000 0.857 124 L CB 1.582 43.689 42.059 0.080 0.000 1.213 124 L HN 0.355 nan 8.230 nan 0.000 0.418 125 A N 3.781 126.593 122.820 -0.014 0.000 2.423 125 A HA 0.997 5.318 4.320 0.002 0.000 0.304 125 A C -2.567 175.012 177.584 -0.009 0.000 1.104 125 A CA -1.377 50.614 52.037 -0.077 0.000 0.757 125 A CB 0.982 19.989 19.000 0.012 0.000 1.313 125 A HN 0.450 nan 8.150 nan 0.000 0.423 126 P HA 0.465 nan 4.420 nan 0.000 0.270 126 P C 0.611 177.982 177.300 0.118 0.000 1.221 126 P CA 0.825 63.972 63.100 0.078 0.000 0.788 126 P CB 0.629 32.414 31.700 0.142 0.000 0.904 127 G N -0.934 107.920 108.800 0.090 0.000 2.725 127 G HA2 0.200 4.161 3.960 0.002 0.000 0.098 127 G HA3 0.200 4.161 3.960 0.002 0.000 0.098 127 G C -0.083 174.850 174.900 0.055 0.000 1.188 127 G CA 0.285 45.434 45.100 0.080 0.000 1.237 127 G HN 1.025 nan 8.290 nan 0.000 0.596 128 C N 0.700 120.024 119.300 0.041 0.000 3.995 128 C HA 0.207 4.668 4.460 0.002 0.000 0.295 128 C C 2.054 177.061 174.990 0.028 0.000 1.484 128 C CA 0.337 59.373 59.018 0.029 0.000 2.047 128 C CB -2.337 25.418 27.740 0.024 0.000 1.292 128 C HN 2.957 nan 8.230 nan 0.000 0.735 129 G N 0.745 109.563 108.800 0.031 0.000 2.258 129 G HA2 -0.146 3.815 3.960 0.002 0.000 0.274 129 G HA3 -0.146 3.815 3.960 0.002 0.000 0.274 129 G C -0.082 174.834 174.900 0.027 0.000 1.021 129 G CA 1.125 46.241 45.100 0.026 0.000 0.798 129 G HN 1.682 nan 8.290 nan 0.000 0.507 134 T N 3.814 118.402 114.554 0.057 0.000 2.939 134 T HA 0.312 4.663 4.350 0.002 0.000 0.319 134 T C 1.086 175.818 174.700 0.053 0.000 1.082 134 T CA 0.166 62.312 62.100 0.076 0.000 1.133 134 T CB 0.282 69.216 68.868 0.110 0.000 1.019 134 T HN 0.780 nan 8.240 nan 0.000 0.548 135 S N 1.209 116.941 115.700 0.054 0.000 2.758 135 S HA 0.375 4.846 4.470 0.002 0.000 0.292 135 S C 1.858 176.484 174.600 0.043 0.000 1.131 135 S CA -0.297 57.927 58.200 0.039 0.000 0.997 135 S CB 1.168 64.386 63.200 0.031 0.000 1.111 135 S HN 0.766 nan 8.310 nan 0.000 0.552 136 S N 0.253 115.972 115.700 0.031 0.000 2.392 136 S HA -0.091 4.380 4.470 0.002 0.000 0.232 136 S C 1.027 175.648 174.600 0.036 0.000 1.041 136 S CA 1.327 59.544 58.200 0.029 0.000 1.026 136 S CB -1.490 61.721 63.200 0.019 0.000 0.845 136 S HN 1.286 nan 8.310 nan 0.000 0.465 137 T N -1.005 113.568 114.554 0.033 0.000 2.912 137 T HA 0.737 5.088 4.350 0.002 0.000 0.288 137 T C -0.769 173.954 174.700 0.038 0.000 1.030 137 T CA -0.873 61.246 62.100 0.032 0.000 1.020 137 T CB 1.891 70.764 68.868 0.008 0.000 1.056 137 T HN 0.078 nan 8.240 nan 0.000 0.480 138 V N 1.977 121.915 119.914 0.040 0.000 2.680 138 V HA 0.547 4.668 4.120 0.002 0.000 0.309 138 V C 0.291 176.330 176.094 -0.091 0.000 1.052 138 V CA -0.781 61.531 62.300 0.019 0.000 0.908 138 V CB 2.199 34.100 31.823 0.131 0.000 1.001 138 V HN 1.141 nan 8.190 nan 0.000 0.431 139 T N 6.181 120.668 114.554 -0.110 0.000 2.767 139 T HA 0.694 5.045 4.350 0.002 0.000 0.288 139 T C -0.425 174.124 174.700 -0.252 0.000 0.963 139 T CA -0.089 61.915 62.100 -0.160 0.000 1.019 139 T CB 0.388 69.210 68.868 -0.076 0.000 0.923 139 T HN 0.354 nan 8.240 nan 0.000 0.468 140 L N 2.134 123.136 121.223 -0.369 0.000 2.341 140 L HA 0.911 5.251 4.340 0.002 0.000 0.267 140 L C 0.610 177.312 176.870 -0.280 0.000 1.009 140 L CA -0.936 53.662 54.840 -0.403 0.000 0.819 140 L CB 2.230 43.891 42.059 -0.664 0.000 1.323 140 L HN 0.763 nan 8.230 nan 0.000 0.425 141 G N -0.587 108.193 108.800 -0.034 0.000 2.866 141 G HA2 0.602 4.563 3.960 0.002 0.000 0.289 141 G HA3 0.602 4.563 3.960 0.002 0.000 0.289 141 G C -2.128 173.017 174.900 0.409 0.000 1.396 141 G CA -0.487 44.748 45.100 0.225 0.000 0.848 141 G HN 0.688 nan 8.290 nan 0.000 0.515 142 C N -0.068 119.471 119.300 0.398 0.000 2.686 142 C HA 0.724 5.185 4.460 0.002 0.000 0.318 142 C C -1.327 173.764 174.990 0.168 0.000 1.160 142 C CA -0.756 58.404 59.018 0.236 0.000 1.396 142 C CB 0.619 28.397 27.740 0.064 0.000 1.924 142 C HN 0.825 nan 8.230 nan 0.000 0.471 143 L N 6.877 128.187 121.223 0.146 0.000 2.277 143 L HA 0.647 4.988 4.340 0.002 0.000 0.284 143 L C -0.573 176.339 176.870 0.068 0.000 1.028 143 L CA 0.077 55.005 54.840 0.145 0.000 0.835 143 L CB 1.225 43.410 42.059 0.210 0.000 1.215 143 L HN 0.568 nan 8.230 nan 0.000 0.425 144 V N 5.749 125.704 119.914 0.068 0.000 2.348 144 V HA 0.409 4.530 4.120 0.002 0.000 0.270 144 V C 0.076 176.258 176.094 0.147 0.000 1.037 144 V CA -0.532 61.788 62.300 0.034 0.000 0.872 144 V CB 0.805 32.638 31.823 0.016 0.000 1.002 144 V HN 0.772 nan 8.190 nan 0.000 0.464 145 K N 3.793 124.231 120.400 0.064 0.000 2.397 145 K HA 0.659 4.980 4.320 0.002 0.000 0.253 145 K C 0.375 177.023 176.600 0.080 0.000 0.932 145 K CA 0.115 56.462 56.287 0.100 0.000 0.795 145 K CB 1.728 34.301 32.500 0.122 0.000 1.159 145 K HN 0.887 nan 8.250 nan 0.000 0.424 146 G N 3.350 112.186 108.800 0.060 0.000 2.255 146 G HA2 -0.238 3.722 3.960 0.002 0.000 0.239 146 G HA3 -0.238 3.722 3.960 0.002 0.000 0.239 146 G C -0.922 174.009 174.900 0.051 0.000 1.083 146 G CA 0.530 45.642 45.100 0.020 0.000 0.826 146 G HN 0.689 nan 8.290 nan 0.000 0.493 147 Y N -1.753 118.561 120.300 0.023 0.000 2.528 147 Y HA 0.900 5.451 4.550 0.001 0.000 0.335 147 Y C -0.492 175.546 175.900 0.230 0.000 1.093 147 Y CA -3.058 55.004 58.100 -0.063 0.000 1.134 147 Y CB 1.642 39.909 38.460 -0.321 0.000 1.253 147 Y HN 0.633 nan 8.280 nan 0.000 0.478 148 F N 3.075 123.135 119.950 0.184 0.000 2.680 148 F HA 0.552 5.080 4.527 0.001 0.000 0.315 148 F C -3.129 172.899 175.800 0.380 0.000 1.099 148 F CA -1.866 56.330 58.000 0.327 0.000 1.033 148 F CB 2.002 41.123 39.000 0.202 0.000 1.285 148 F HN 0.468 nan 8.300 nan 0.000 0.457 149 P HA 0.253 nan 4.420 nan 0.000 0.284 149 P C -0.930 176.320 177.300 -0.083 0.000 1.292 149 P CA -0.207 62.381 63.100 -0.852 0.000 0.800 149 P CB 1.132 32.289 31.700 -0.905 0.000 1.188 150 E N 0.166 120.202 120.200 -0.275 0.000 2.409 150 E HA 0.179 4.530 4.350 0.002 0.000 0.257 150 E C -1.661 174.849 176.600 -0.150 0.000 1.150 150 E CA -1.028 55.288 56.400 -0.141 0.000 0.942 150 E CB -0.317 29.168 29.700 -0.358 0.000 0.979 150 E HN 0.473 nan 8.360 nan 0.000 0.447 151 P HA 0.350 nan 4.420 nan 0.000 0.289 151 P C -1.098 176.118 177.300 -0.140 0.000 1.300 151 P CA -0.520 62.521 63.100 -0.098 0.000 0.828 151 P CB 1.055 32.693 31.700 -0.103 0.000 1.235 152 V N -0.368 119.437 119.914 -0.183 0.000 2.789 152 V HA 0.477 4.598 4.120 0.002 0.000 0.311 152 V C -0.109 175.882 176.094 -0.171 0.000 1.073 152 V CA -0.490 61.652 62.300 -0.263 0.000 0.921 152 V CB 2.091 33.580 31.823 -0.556 0.000 1.009 152 V HN 0.828 nan 8.190 nan 0.000 0.426 153 T N 1.420 115.878 114.554 -0.160 0.000 2.823 153 T HA 0.865 5.216 4.350 0.002 0.000 0.279 153 T C -0.534 174.072 174.700 -0.157 0.000 0.998 153 T CA -0.618 61.405 62.100 -0.129 0.000 0.994 153 T CB 1.761 70.563 68.868 -0.110 0.000 0.960 153 T HN 0.347 nan 8.240 nan 0.000 0.448 161 S N -0.254 115.467 115.700 0.034 0.000 3.350 161 S HA -0.229 4.242 4.470 0.002 0.000 0.341 161 S C 1.334 175.946 174.600 0.020 0.000 1.176 161 S CA 2.009 60.217 58.200 0.012 0.000 0.972 161 S CB -1.154 62.053 63.200 0.012 0.000 0.953 161 S HN 1.187 nan 8.310 nan 0.000 0.565 162 G N -0.687 108.139 108.800 0.044 0.000 2.176 162 G HA2 -0.169 3.792 3.960 0.002 0.000 0.253 162 G HA3 -0.169 3.792 3.960 0.002 0.000 0.253 162 G C 0.895 175.825 174.900 0.049 0.000 0.979 162 G CA 0.958 46.087 45.100 0.047 0.000 0.641 162 G HN 1.555 nan 8.290 nan 0.000 0.530 163 A N -0.744 122.108 122.820 0.053 0.000 1.902 163 A HA 0.449 4.770 4.320 0.002 0.000 0.217 163 A C 1.309 178.921 177.584 0.048 0.000 1.181 163 A CA 1.633 53.696 52.037 0.044 0.000 0.623 163 A CB -0.052 18.976 19.000 0.046 0.000 0.818 163 A HN 1.130 nan 8.150 nan 0.000 0.443 164 L N 1.268 122.536 121.223 0.076 0.000 2.278 164 L HA 0.408 4.749 4.340 0.002 0.000 0.287 164 L C 0.296 177.209 176.870 0.072 0.000 1.072 164 L CA 0.883 55.761 54.840 0.064 0.000 0.819 164 L CB 1.175 43.289 42.059 0.092 0.000 1.176 164 L HN 0.289 nan 8.230 nan 0.000 0.435 165 S N 0.894 116.603 115.700 0.016 0.000 2.584 165 S HA 0.264 4.735 4.470 0.002 0.000 0.189 165 S C -0.294 174.278 174.600 -0.047 0.000 0.869 165 S CA -0.593 57.608 58.200 0.002 0.000 1.097 165 S CB 0.088 63.297 63.200 0.014 0.000 1.677 165 S HN 0.454 nan 8.310 nan 0.000 0.460 166 S N 1.713 117.361 115.700 -0.086 0.000 2.605 166 S HA 0.610 5.081 4.470 0.002 0.000 0.308 166 S C -0.540 173.958 174.600 -0.171 0.000 1.113 166 S CA -0.040 58.098 58.200 -0.103 0.000 1.049 166 S CB 0.540 63.696 63.200 -0.073 0.000 1.001 166 S HN 0.537 nan 8.310 nan 0.000 0.480 172 H N 1.848 120.846 119.070 -0.120 0.000 2.589 172 H HA 0.662 5.219 4.556 0.001 0.000 0.351 172 H C -0.409 174.705 175.328 -0.357 0.000 1.074 172 H CA -0.406 55.437 56.048 -0.341 0.000 1.203 172 H CB 2.380 31.779 29.762 -0.604 0.000 1.558 172 H HN 0.607 nan 8.280 nan 0.000 0.522 173 T N 3.651 118.086 114.554 -0.199 0.000 2.807 173 T HA 0.534 4.885 4.350 0.002 0.000 0.279 173 T C -0.668 173.936 174.700 -0.160 0.000 0.993 173 T CA -0.467 61.596 62.100 -0.063 0.000 0.970 173 T CB 0.176 69.063 68.868 0.030 0.000 0.950 173 T HN 0.233 nan 8.240 nan 0.000 0.441 174 F N 4.123 124.144 119.950 0.117 0.000 2.483 174 F HA 0.557 5.085 4.527 0.001 0.000 0.329 174 F C -1.763 174.090 175.800 0.089 0.000 1.064 174 F CA -2.427 55.629 58.000 0.093 0.000 0.986 174 F CB 0.633 39.683 39.000 0.083 0.000 1.218 174 F HN 0.385 nan 8.300 nan 0.000 0.484 175 P HA 0.188 nan 4.420 nan 0.000 0.267 175 P C -0.799 176.623 177.300 0.204 0.000 1.205 175 P CA -0.335 62.877 63.100 0.187 0.000 0.765 175 P CB 0.330 32.120 31.700 0.149 0.000 0.828 176 A N 3.337 126.279 122.820 0.203 0.000 2.586 176 A HA 0.191 4.512 4.320 0.002 0.000 0.231 176 A C 0.189 177.911 177.584 0.231 0.000 1.055 176 A CA 0.258 52.442 52.037 0.244 0.000 0.756 176 A CB -0.205 18.951 19.000 0.259 0.000 0.988 176 A HN 0.400 nan 8.150 nan 0.000 0.509 177 V N 2.551 122.575 119.914 0.183 0.000 2.667 177 V HA 0.436 4.557 4.120 0.002 0.000 0.308 177 V C -0.347 175.769 176.094 0.037 0.000 1.048 177 V CA -0.673 61.692 62.300 0.108 0.000 0.928 177 V CB 1.633 33.489 31.823 0.056 0.000 1.004 177 V HN 0.794 nan 8.190 nan 0.000 0.444 178 L N 3.276 124.463 121.223 -0.061 0.000 2.277 178 L HA 0.416 4.757 4.340 0.002 0.000 0.284 178 L C 0.902 177.660 176.870 -0.185 0.000 1.028 178 L CA 0.706 55.385 54.840 -0.269 0.000 0.835 178 L CB 0.984 42.844 42.059 -0.331 0.000 1.215 178 L HN 0.712 nan 8.230 nan 0.000 0.425 179 Q N 1.451 121.143 119.800 -0.180 0.000 1.984 179 Q HA 0.108 4.449 4.340 0.002 0.000 0.196 179 Q C 0.188 176.116 176.000 -0.120 0.000 0.975 179 Q CA 0.980 56.714 55.803 -0.115 0.000 0.827 179 Q CB 0.439 29.126 28.738 -0.086 0.000 0.894 179 Q HN 0.712 nan 8.270 nan 0.000 0.438 186 L N 1.297 122.328 121.223 -0.319 0.000 2.331 186 L HA 0.664 5.005 4.340 0.002 0.000 0.275 186 L C -0.447 176.223 176.870 -0.334 0.000 1.022 186 L CA -1.339 53.356 54.840 -0.242 0.000 0.812 186 L CB 1.531 43.511 42.059 -0.130 0.000 1.257 186 L HN 0.058 nan 8.230 nan 0.000 0.435 187 Y N 0.211 120.326 120.300 -0.308 0.000 2.403 187 Y HA 0.530 5.081 4.550 0.001 0.000 0.323 187 Y C 0.191 175.737 175.900 -0.590 0.000 1.226 187 Y CA -0.351 57.431 58.100 -0.530 0.000 1.235 187 Y CB 2.034 39.945 38.460 -0.914 0.000 1.248 187 Y HN 0.384 nan 8.280 nan 0.000 0.489 188 T N 3.697 118.184 114.554 -0.111 0.000 3.395 188 T HA 0.551 4.902 4.350 0.002 0.000 0.330 188 T C -1.552 173.260 174.700 0.188 0.000 1.076 188 T CA -0.746 61.398 62.100 0.072 0.000 1.070 188 T CB 0.627 69.521 68.868 0.044 0.000 1.119 188 T HN 0.510 nan 8.240 nan 0.000 0.462 189 L N 0.253 121.651 121.223 0.292 0.000 2.403 189 L HA 1.059 5.400 4.340 0.002 0.000 0.253 189 L C -0.167 176.838 176.870 0.224 0.000 1.045 189 L CA -0.890 54.106 54.840 0.261 0.000 0.845 189 L CB 1.662 43.903 42.059 0.303 0.000 1.447 189 L HN 0.647 nan 8.230 nan 0.000 0.411 190 T N -2.327 112.378 114.554 0.252 0.000 2.916 190 T HA 0.819 5.170 4.350 0.002 0.000 0.292 190 T C -0.549 174.391 174.700 0.400 0.000 1.055 190 T CA -0.544 61.718 62.100 0.270 0.000 1.009 190 T CB 1.611 70.599 68.868 0.200 0.000 1.118 190 T HN 0.909 nan 8.240 nan 0.000 0.497 191 S N 0.415 116.344 115.700 0.382 0.000 2.541 191 S HA 0.756 5.227 4.470 0.002 0.000 0.280 191 S C -0.487 174.437 174.600 0.539 0.000 1.112 191 S CA -0.479 57.991 58.200 0.450 0.000 0.925 191 S CB 1.340 64.754 63.200 0.358 0.000 1.067 191 S HN 1.295 nan 8.310 nan 0.000 0.479 192 S N 2.371 118.324 115.700 0.423 0.000 2.759 192 S HA 0.926 5.397 4.470 0.002 0.000 0.310 192 S C -0.731 173.777 174.600 -0.155 0.000 1.123 192 S CA -0.679 57.628 58.200 0.177 0.000 0.959 192 S CB 1.530 64.878 63.200 0.246 0.000 1.172 192 S HN 1.551 nan 8.310 nan 0.000 0.539 193 V N 1.282 120.932 119.914 -0.440 0.000 2.915 193 V HA 0.514 4.635 4.120 0.002 0.000 0.273 193 V C -0.859 174.943 176.094 -0.486 0.000 1.538 193 V CA 0.128 62.048 62.300 -0.634 0.000 0.946 193 V CB 1.575 32.572 31.823 -1.377 0.000 1.183 193 V HN 1.474 nan 8.190 nan 0.000 0.446 194 T N 2.826 117.191 114.554 -0.314 0.000 2.907 194 T HA 0.822 5.173 4.350 0.002 0.000 0.284 194 T C -0.136 174.450 174.700 -0.190 0.000 1.004 194 T CA -0.181 61.792 62.100 -0.213 0.000 1.063 194 T CB 1.606 70.400 68.868 -0.122 0.000 0.992 194 T HN 1.383 nan 8.240 nan 0.000 0.483 195 S N 0.213 115.840 115.700 -0.120 0.000 2.540 195 S HA 0.488 4.959 4.470 0.002 0.000 0.275 195 S C 0.929 175.550 174.600 0.036 0.000 1.123 195 S CA -0.220 57.961 58.200 -0.032 0.000 0.907 195 S CB 1.585 64.791 63.200 0.010 0.000 1.081 195 S HN 0.958 nan 8.310 nan 0.000 0.476 196 S N 1.758 117.481 115.700 0.038 0.000 2.486 196 S HA -0.006 4.465 4.470 0.002 0.000 0.220 196 S C 1.497 176.139 174.600 0.071 0.000 1.011 196 S CA 0.924 59.155 58.200 0.052 0.000 0.921 196 S CB -0.630 62.586 63.200 0.027 0.000 0.785 196 S HN 0.955 nan 8.310 nan 0.000 0.517 197 T N -2.382 112.219 114.554 0.079 0.000 3.107 197 T HA 0.138 4.489 4.350 0.002 0.000 0.249 197 T C 0.371 175.133 174.700 0.103 0.000 1.096 197 T CA -0.664 61.478 62.100 0.069 0.000 1.012 197 T CB -0.577 68.322 68.868 0.052 0.000 0.977 197 T HN 0.548 nan 8.240 nan 0.000 0.527 201 S N 0.099 115.619 115.700 -0.300 0.000 2.469 201 S HA -0.002 4.469 4.470 0.002 0.000 0.238 201 S C 0.834 175.362 174.600 -0.121 0.000 0.998 201 S CA 0.940 59.035 58.200 -0.175 0.000 0.957 201 S CB -0.088 63.050 63.200 -0.105 0.000 0.764 201 S HN 0.327 nan 8.310 nan 0.000 0.514 205 V N 2.793 122.944 119.914 0.396 0.000 2.409 205 V HA 0.764 4.885 4.120 0.002 0.000 0.291 205 V C -0.124 176.157 176.094 0.312 0.000 1.020 205 V CA -0.370 62.113 62.300 0.306 0.000 0.848 205 V CB 1.835 33.746 31.823 0.146 0.000 0.990 205 V HN 1.163 nan 8.190 nan 0.000 0.430 206 T N 3.864 118.609 114.554 0.319 0.000 2.881 206 T HA 0.316 4.667 4.350 0.002 0.000 0.291 206 T C -0.191 174.580 174.700 0.119 0.000 0.990 206 T CA -0.439 61.791 62.100 0.218 0.000 0.976 206 T CB 1.029 69.965 68.868 0.112 0.000 0.970 206 T HN 0.948 nan 8.240 nan 0.000 0.438 207 C N 3.806 122.976 119.300 -0.217 0.000 2.536 207 C HA 0.708 5.169 4.460 0.002 0.000 0.396 207 C C 0.438 175.159 174.990 -0.448 0.000 1.279 207 C CA -0.921 57.573 59.018 -0.873 0.000 2.148 207 C CB -1.154 25.683 27.740 -1.505 0.000 2.584 207 C HN 0.921 nan 8.230 nan 0.000 0.579 211 A N 2.615 125.348 122.820 -0.145 0.000 2.393 211 A HA 0.851 5.172 4.320 0.002 0.000 0.306 211 A C -0.984 176.537 177.584 -0.104 0.000 1.050 211 A CA -0.468 51.502 52.037 -0.110 0.000 0.724 211 A CB 1.472 20.408 19.000 -0.108 0.000 1.248 211 A HN 1.066 nan 8.150 nan 0.000 0.424 212 H N 4.359 123.324 119.070 -0.175 0.000 2.675 212 H HA 0.284 4.841 4.556 0.002 0.000 0.258 212 H C -2.345 172.913 175.328 -0.117 0.000 1.271 212 H CA -1.702 54.234 56.048 -0.187 0.000 1.462 212 H CB 1.605 31.252 29.762 -0.191 0.000 1.467 212 H HN 0.338 nan 8.280 nan 0.000 0.501 213 P HA -0.199 nan 4.420 nan 0.000 0.216 213 P C 1.400 178.504 177.300 -0.327 0.000 1.154 213 P CA 2.241 65.169 63.100 -0.285 0.000 0.865 213 P CB 0.191 31.744 31.700 -0.245 0.000 0.789 214 A N -0.277 122.199 122.820 -0.573 0.000 1.933 214 A HA -0.166 4.155 4.320 0.002 0.000 0.218 214 A C 2.173 179.676 177.584 -0.135 0.000 1.175 214 A CA 2.272 54.103 52.037 -0.343 0.000 0.628 214 A CB -1.412 17.383 19.000 -0.343 0.000 0.814 214 A HN 0.362 nan 8.150 nan 0.000 0.444 215 S N -1.488 114.182 115.700 -0.049 0.000 2.575 215 S HA 0.209 4.680 4.470 0.002 0.000 0.215 215 S C 0.622 175.260 174.600 0.064 0.000 0.966 215 S CA 0.676 58.973 58.200 0.161 0.000 0.911 215 S CB -0.342 63.083 63.200 0.375 0.000 0.780 215 S HN 0.875 nan 8.310 nan 0.000 0.514 216 S N 1.281 116.974 115.700 -0.013 0.000 3.682 216 S HA -0.134 4.337 4.470 0.002 0.000 0.354 216 S C 0.265 174.863 174.600 -0.004 0.000 1.034 216 S CA 0.896 59.081 58.200 -0.025 0.000 1.084 216 S CB -2.709 60.480 63.200 -0.017 0.000 0.903 216 S HN 1.116 nan 8.310 nan 0.000 0.470 217 T N -1.208 113.354 114.554 0.013 0.000 2.829 217 T HA 0.693 5.044 4.350 0.002 0.000 0.280 217 T C -0.854 173.836 174.700 -0.017 0.000 0.999 217 T CA -0.925 61.182 62.100 0.011 0.000 0.983 217 T CB 1.966 70.858 68.868 0.040 0.000 0.968 217 T HN 0.233 nan 8.240 nan 0.000 0.446 218 K N 2.411 122.791 120.400 -0.032 0.000 2.426 218 K HA 0.674 4.995 4.320 0.002 0.000 0.254 218 K C -1.401 175.166 176.600 -0.055 0.000 0.936 218 K CA -0.912 55.343 56.287 -0.053 0.000 0.801 218 K CB 2.681 35.150 32.500 -0.051 0.000 1.139 218 K HN 0.485 nan 8.250 nan 0.000 0.424 219 V N 2.096 121.965 119.914 -0.075 0.000 2.735 219 V HA 0.324 4.444 4.120 0.002 0.000 0.310 219 V C -0.910 175.132 176.094 -0.086 0.000 1.061 219 V CA -0.974 61.283 62.300 -0.072 0.000 0.913 219 V CB 2.311 34.085 31.823 -0.081 0.000 1.005 219 V HN 0.698 nan 8.190 nan 0.000 0.428 220 D N 3.190 123.553 120.400 -0.062 0.000 2.256 220 D HA 0.507 5.147 4.640 0.002 0.000 0.246 220 D C -0.616 175.660 176.300 -0.038 0.000 1.042 220 D CA -0.564 53.398 54.000 -0.063 0.000 0.841 220 D CB 2.130 42.910 40.800 -0.035 0.000 1.223 220 D HN 0.232 nan 8.370 nan 0.000 0.470 221 K N 0.790 121.164 120.400 -0.043 0.000 2.376 221 K HA 0.617 4.938 4.320 0.002 0.000 0.257 221 K C -0.652 175.980 176.600 0.054 0.000 0.939 221 K CA -0.760 55.535 56.287 0.013 0.000 0.809 221 K CB 2.388 34.899 32.500 0.018 0.000 1.121 221 K HN 0.464 nan 8.250 nan 0.000 0.425 222 A N 3.009 125.883 122.820 0.091 0.000 2.363 222 A HA 0.460 4.781 4.320 0.002 0.000 0.270 222 A C 0.317 178.005 177.584 0.172 0.000 1.121 222 A CA -0.448 51.676 52.037 0.145 0.000 0.800 222 A CB 0.369 19.451 19.000 0.138 0.000 1.052 222 A HN 0.408 nan 8.150 nan 0.000 0.493 230 A N 0.000 122.987 122.820 0.278 0.000 2.254 230 A HA 0.000 4.321 4.320 0.002 0.000 0.244 230 A CA 0.000 52.173 52.037 0.226 0.000 0.836 230 A CB 0.000 19.008 19.000 0.013 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486