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 1al2_1_1 DATA FIRST_RESID 20 DATA SEQUENCE AATSRDALPN TEASGPTHSK EIPALTAVET GATNPLVPSD TVQTRHVVQH DATA SEQUENCE RSRSESSIES FFARGACVTI MTVDNPASTT NKDKLFAVWK ITYKDTVQLR DATA SEQUENCE RKLEFFTYSR FDMELTFVVT ANFTETNNGH ALNQVYQIMY IPPGAPVPEK DATA SEQUENCE WDDYTWQTSS NPSIFYTYGT APARISVPYV GISNAYSHFY DGFSKVPLKD DATA SEQUENCE QSAALGDSLY GAASLNDFGI LAVRVVNDHN PTKVTSKIRV YLKPKHIRVW DATA SEQUENCE CPRPPRAVAY YGPGVDYKDG TLTPLSTKDL TTY 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.584 177.584 -0.000 0.000 1.274 20 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 20 A CB 0.000 19.001 19.000 0.002 0.000 0.831 21 A N 1.813 124.633 122.820 -0.001 0.000 2.451 21 A HA 0.536 4.856 4.320 0.000 0.000 0.266 21 A C 0.735 178.317 177.584 -0.003 0.000 1.119 21 A CA 0.933 52.969 52.037 -0.001 0.000 0.786 21 A CB -0.576 18.423 19.000 -0.002 0.000 1.061 21 A HN 1.347 nan 8.150 nan 0.000 0.503 22 T N 0.024 114.577 114.554 -0.001 0.000 2.934 22 T HA 0.413 4.764 4.350 0.000 0.000 0.283 22 T C 1.401 176.099 174.700 -0.003 0.000 1.005 22 T CA 0.032 62.131 62.100 -0.002 0.000 1.041 22 T CB 1.199 70.068 68.868 0.001 0.000 1.042 22 T HN 1.152 nan 8.240 nan 0.000 0.505 23 S N 1.696 117.393 115.700 -0.004 0.000 2.387 23 S HA -0.258 4.212 4.470 0.000 0.000 0.230 23 S C 1.771 176.370 174.600 -0.001 0.000 1.035 23 S CA 1.240 59.437 58.200 -0.005 0.000 1.014 23 S CB -0.781 62.417 63.200 -0.004 0.000 0.836 23 S HN 0.958 nan 8.310 nan 0.000 0.466 24 R N 1.184 121.685 120.500 0.002 0.000 2.334 24 R HA 0.263 4.603 4.340 0.000 0.000 0.220 24 R C -0.902 175.403 176.300 0.008 0.000 0.917 24 R CA -0.079 56.024 56.100 0.005 0.000 1.073 24 R CB -0.407 29.895 30.300 0.005 0.000 1.056 24 R HN 0.194 nan 8.270 nan 0.000 0.506 25 D N 2.241 122.645 120.400 0.007 0.000 2.399 25 D HA 0.149 4.789 4.640 0.000 0.000 0.241 25 D C 0.035 176.343 176.300 0.013 0.000 1.133 25 D CA 0.215 54.222 54.000 0.011 0.000 0.890 25 D CB 1.188 41.992 40.800 0.008 0.000 1.201 25 D HN 0.351 nan 8.370 nan 0.000 0.432 26 A N 2.404 125.237 122.820 0.022 0.000 2.462 26 A HA 0.234 4.554 4.320 0.000 0.000 0.243 26 A C 0.576 178.162 177.584 0.005 0.000 1.076 26 A CA -0.322 51.729 52.037 0.022 0.000 0.773 26 A CB 0.067 19.091 19.000 0.040 0.000 1.010 26 A HN 0.573 nan 8.150 nan 0.000 0.493 27 L N 2.260 123.480 121.223 -0.005 0.000 2.474 27 L HA 0.232 4.572 4.340 0.000 0.000 0.259 27 L C -1.702 175.155 176.870 -0.021 0.000 1.232 27 L CA -1.581 53.251 54.840 -0.013 0.000 0.821 27 L CB -0.098 41.951 42.059 -0.017 0.000 1.108 27 L HN 0.485 nan 8.230 nan 0.000 0.495 28 P HA 0.031 nan 4.420 nan 0.000 0.266 28 P C -1.009 176.273 177.300 -0.031 0.000 1.195 28 P CA -0.195 62.895 63.100 -0.015 0.000 0.768 28 P CB 0.190 31.887 31.700 -0.006 0.000 0.838 29 N N 0.908 119.592 118.700 -0.026 0.000 2.441 29 N HA 0.061 4.801 4.740 0.000 0.000 0.251 29 N C 0.021 175.519 175.510 -0.020 0.000 1.242 29 N CA 0.496 53.517 53.050 -0.048 0.000 0.898 29 N CB -0.158 38.326 38.487 -0.005 0.000 1.100 29 N HN 0.300 nan 8.380 nan 0.000 0.443 30 T N 2.385 116.907 114.554 -0.053 0.000 2.780 30 T HA 0.146 4.496 4.350 0.000 0.000 0.294 30 T C 0.170 174.920 174.700 0.082 0.000 0.949 30 T CA -0.452 61.643 62.100 -0.007 0.000 1.074 30 T CB 0.620 69.467 68.868 -0.034 0.000 0.910 30 T HN 0.191 nan 8.240 nan 0.000 0.501 31 E N 1.913 122.172 120.200 0.099 0.000 2.249 31 E HA 0.455 4.805 4.350 0.000 0.000 0.280 31 E C -0.061 176.595 176.600 0.093 0.000 1.016 31 E CA -0.631 55.853 56.400 0.140 0.000 0.830 31 E CB 1.335 31.076 29.700 0.068 0.000 1.081 31 E HN 0.736 nan 8.360 nan 0.000 0.395 32 A N 2.717 125.597 122.820 0.100 0.000 2.548 32 A HA 0.257 4.577 4.320 0.000 0.000 0.247 32 A C 0.269 177.869 177.584 0.027 0.000 1.067 32 A CA 0.082 52.154 52.037 0.058 0.000 0.757 32 A CB -0.222 18.808 19.000 0.050 0.000 0.996 32 A HN 0.545 nan 8.150 nan 0.000 0.504 33 S N 2.078 117.792 115.700 0.022 0.000 2.536 33 S HA 0.800 5.270 4.470 0.000 0.000 0.287 33 S C 0.213 174.821 174.600 0.013 0.000 1.101 33 S CA -0.139 58.070 58.200 0.015 0.000 0.950 33 S CB 1.645 64.853 63.200 0.014 0.000 1.056 33 S HN 1.354 nan 8.310 nan 0.000 0.481 34 G N 1.222 110.029 108.800 0.012 0.000 2.606 34 G HA2 0.732 4.692 3.960 0.000 0.000 0.262 34 G HA3 0.732 4.692 3.960 0.000 0.000 0.262 34 G C -2.827 172.082 174.900 0.015 0.000 1.394 34 G CA -1.844 43.264 45.100 0.012 0.000 1.044 34 G HN 0.630 nan 8.290 nan 0.000 0.553 35 P HA 0.329 nan 4.420 nan 0.000 0.272 35 P C -0.457 176.864 177.300 0.034 0.000 1.230 35 P CA 0.039 63.154 63.100 0.025 0.000 0.788 35 P CB 1.308 33.026 31.700 0.029 0.000 0.949 36 T N -0.184 114.396 114.554 0.042 0.000 2.916 36 T HA 0.444 4.794 4.350 0.000 0.000 0.305 36 T C -1.810 172.948 174.700 0.097 0.000 1.119 36 T CA -0.511 61.623 62.100 0.056 0.000 1.008 36 T CB 0.623 69.510 68.868 0.031 0.000 1.129 36 T HN 0.601 nan 8.240 nan 0.000 0.480 37 H N 2.001 121.072 119.070 0.001 0.000 2.750 37 H HA 0.550 5.106 4.556 0.000 0.000 0.261 37 H C -0.555 174.774 175.328 0.001 0.000 1.387 37 H CA -0.190 55.858 56.048 0.001 0.000 1.557 37 H CB 0.173 29.936 29.762 0.001 0.000 1.756 37 H HN 0.761 nan 8.280 nan 0.000 0.580 38 S N 1.559 117.320 115.700 0.102 0.000 2.794 38 S HA 0.338 4.808 4.470 0.000 0.000 0.299 38 S C 0.337 174.963 174.600 0.044 0.000 1.179 38 S CA -1.105 57.148 58.200 0.089 0.000 0.838 38 S CB 1.834 65.067 63.200 0.056 0.000 1.206 38 S HN 0.462 nan 8.310 nan 0.000 0.523 39 K N 0.382 120.804 120.400 0.037 0.000 2.487 39 K HA 0.147 4.467 4.320 0.000 0.000 0.192 39 K C -0.258 176.349 176.600 0.011 0.000 1.027 39 K CA 0.367 56.666 56.287 0.020 0.000 1.054 39 K CB -0.083 32.429 32.500 0.021 0.000 0.824 39 K HN 0.559 nan 8.250 nan 0.000 0.510 40 E N 1.855 122.062 120.200 0.012 0.000 2.257 40 E HA 0.059 4.409 4.350 0.000 0.000 0.278 40 E C -0.031 176.570 176.600 0.002 0.000 1.049 40 E CA -0.032 56.373 56.400 0.008 0.000 0.876 40 E CB 0.447 30.153 29.700 0.010 0.000 1.035 40 E HN 0.258 nan 8.360 nan 0.000 0.419 41 I N 0.840 121.410 120.570 -0.000 0.000 2.934 41 I HA 0.274 4.444 4.170 0.000 0.000 0.312 41 I C -2.109 174.006 176.117 -0.003 0.000 1.342 41 I CA -2.084 59.214 61.300 -0.004 0.000 0.946 41 I CB 0.543 38.540 38.000 -0.006 0.000 2.034 41 I HN 0.222 nan 8.210 nan 0.000 0.604 42 P HA -0.186 nan 4.420 nan 0.000 0.216 42 P C 1.770 179.069 177.300 -0.001 0.000 1.150 42 P CA 1.831 64.931 63.100 -0.000 0.000 0.837 42 P CB 0.297 31.997 31.700 0.001 0.000 0.786 43 A N -0.476 122.342 122.820 -0.004 0.000 1.972 43 A HA -0.063 4.257 4.320 0.000 0.000 0.219 43 A C 1.396 178.977 177.584 -0.004 0.000 1.169 43 A CA 0.753 52.787 52.037 -0.004 0.000 0.635 43 A CB -1.192 17.804 19.000 -0.007 0.000 0.810 43 A HN 0.162 nan 8.150 nan 0.000 0.446 44 L N 0.175 121.395 121.223 -0.005 0.000 2.319 44 L HA 0.408 4.749 4.340 0.000 0.000 0.280 44 L C 0.504 177.372 176.870 -0.002 0.000 1.099 44 L CA -0.244 54.594 54.840 -0.004 0.000 0.828 44 L CB 1.299 43.354 42.059 -0.005 0.000 1.150 44 L HN 0.291 nan 8.230 nan 0.000 0.442 45 T N 1.916 116.469 114.554 -0.001 0.000 2.618 45 T HA 0.806 5.156 4.350 0.000 0.000 0.286 45 T C -1.731 172.969 174.700 0.000 0.000 1.027 45 T CA -0.181 61.919 62.100 0.000 0.000 1.063 45 T CB 1.837 70.706 68.868 0.001 0.000 1.440 45 T HN 0.572 nan 8.240 nan 0.000 0.505 46 A N 1.597 124.418 122.820 0.001 0.000 2.768 46 A HA 0.529 4.849 4.320 0.000 0.000 0.299 46 A C 0.867 178.452 177.584 0.002 0.000 1.171 46 A CA -0.030 52.008 52.037 0.001 0.000 0.759 46 A CB 0.212 19.213 19.000 0.002 0.000 1.267 46 A HN 1.336 nan 8.150 nan 0.000 0.421 47 V N 0.063 119.978 119.914 0.002 0.000 3.241 47 V HA -0.111 4.009 4.120 0.000 0.000 0.269 47 V C 1.471 177.567 176.094 0.003 0.000 1.151 47 V CA 2.221 64.522 62.300 0.002 0.000 1.158 47 V CB -0.871 30.952 31.823 0.001 0.000 0.764 47 V HN 0.710 nan 8.190 nan 0.000 0.508 48 E N 2.116 122.318 120.200 0.003 0.000 2.160 48 E HA -0.171 4.179 4.350 0.000 0.000 0.195 48 E C 2.395 178.998 176.600 0.005 0.000 0.991 48 E CA 2.031 58.432 56.400 0.003 0.000 0.810 48 E CB -0.757 28.945 29.700 0.003 0.000 0.742 48 E HN 0.936 nan 8.360 nan 0.000 0.466 49 T N -3.199 111.358 114.554 0.005 0.000 2.897 49 T HA -0.055 4.295 4.350 0.000 0.000 0.271 49 T C 1.774 176.479 174.700 0.009 0.000 1.084 49 T CA 1.049 63.153 62.100 0.007 0.000 1.123 49 T CB -0.238 68.634 68.868 0.007 0.000 0.865 49 T HN 0.351 nan 8.240 nan 0.000 0.496 50 G N 0.735 109.540 108.800 0.008 0.000 2.176 50 G HA2 0.060 4.020 3.960 0.000 0.000 0.232 50 G HA3 0.060 4.020 3.960 0.000 0.000 0.232 50 G C 0.187 175.094 174.900 0.011 0.000 0.986 50 G CA -0.115 44.991 45.100 0.010 0.000 0.643 50 G HN 1.215 nan 8.290 nan 0.000 0.522 51 A N -0.034 122.792 122.820 0.010 0.000 2.295 51 A HA 0.827 5.147 4.320 0.000 0.000 0.318 51 A C 0.334 177.923 177.584 0.008 0.000 1.134 51 A CA 0.527 52.570 52.037 0.011 0.000 0.827 51 A CB 0.959 19.965 19.000 0.010 0.000 1.136 51 A HN 0.648 nan 8.150 nan 0.000 0.493 52 T N 2.096 116.656 114.554 0.009 0.000 2.799 52 T HA 0.213 4.563 4.350 0.000 0.000 0.286 52 T C 0.271 174.975 174.700 0.006 0.000 0.973 52 T CA -0.344 61.760 62.100 0.007 0.000 1.035 52 T CB 0.374 69.247 68.868 0.007 0.000 0.932 52 T HN 0.635 nan 8.240 nan 0.000 0.469 53 N N 4.530 123.232 118.700 0.005 0.000 2.434 53 N HA 0.074 4.814 4.740 0.000 0.000 0.268 53 N C -1.939 173.573 175.510 0.004 0.000 1.256 53 N CA -1.611 51.441 53.050 0.004 0.000 0.914 53 N CB 0.638 39.126 38.487 0.003 0.000 1.088 53 N HN 0.271 nan 8.380 nan 0.000 0.478 54 P HA 0.112 nan 4.420 nan 0.000 0.237 54 P C -0.268 177.033 177.300 0.003 0.000 1.723 54 P CA 0.100 63.202 63.100 0.004 0.000 0.882 54 P CB -0.195 31.508 31.700 0.005 0.000 1.810 55 L N 0.303 121.528 121.223 0.002 0.000 2.439 55 L HA 0.442 4.782 4.340 0.000 0.000 0.261 55 L C 0.838 177.708 176.870 0.001 0.000 1.153 55 L CA -0.901 53.940 54.840 0.001 0.000 0.808 55 L CB 1.084 43.144 42.059 0.001 0.000 1.126 55 L HN -0.063 nan 8.230 nan 0.000 0.460 56 V N -1.376 118.539 119.914 0.001 0.000 3.001 56 V HA 0.425 4.546 4.120 0.000 0.000 0.314 56 V C -2.095 173.999 176.094 -0.000 0.000 1.099 56 V CA -1.597 60.702 62.300 -0.000 0.000 0.989 56 V CB 1.310 33.134 31.823 0.001 0.000 1.040 56 V HN 0.494 nan 8.190 nan 0.000 0.434 57 P HA -0.199 nan 4.420 nan 0.000 0.218 57 P C 1.726 179.027 177.300 0.002 0.000 1.154 57 P CA 2.499 65.599 63.100 -0.001 0.000 0.872 57 P CB -0.148 31.550 31.700 -0.003 0.000 0.790 58 S N -1.398 114.305 115.700 0.004 0.000 2.537 58 S HA -0.143 4.327 4.470 0.000 0.000 0.240 58 S C 1.460 176.064 174.600 0.006 0.000 0.981 58 S CA 1.080 59.285 58.200 0.007 0.000 0.948 58 S CB -0.980 62.227 63.200 0.011 0.000 0.759 58 S HN 0.145 nan 8.310 nan 0.000 0.531 59 D N 1.818 122.220 120.400 0.004 0.000 2.234 59 D HA 0.006 4.646 4.640 0.000 0.000 0.205 59 D C 1.830 178.131 176.300 0.002 0.000 0.962 59 D CA 1.763 55.765 54.000 0.003 0.000 0.855 59 D CB 0.033 40.834 40.800 0.002 0.000 0.951 59 D HN 0.773 nan 8.370 nan 0.000 0.500 60 T N -2.778 111.777 114.554 0.001 0.000 2.986 60 T HA 0.265 4.615 4.350 0.000 0.000 0.264 60 T C 0.541 175.241 174.700 -0.000 0.000 0.964 60 T CA -0.263 61.837 62.100 -0.001 0.000 0.895 60 T CB 0.193 69.060 68.868 -0.001 0.000 1.163 60 T HN -0.028 nan 8.240 nan 0.000 0.517 61 V N -1.531 118.384 119.914 0.002 0.000 3.141 61 V HA 0.624 4.744 4.120 0.000 0.000 0.312 61 V C -1.245 174.852 176.094 0.005 0.000 1.157 61 V CA -1.425 60.876 62.300 0.002 0.000 1.041 61 V CB 1.940 33.763 31.823 0.001 0.000 1.071 61 V HN 0.178 nan 8.190 nan 0.000 0.441 62 Q N 1.760 121.564 119.800 0.006 0.000 2.296 62 Q HA 0.511 4.851 4.340 0.000 0.000 0.262 62 Q C -0.008 175.997 176.000 0.008 0.000 0.981 62 Q CA 0.029 55.837 55.803 0.008 0.000 0.905 62 Q CB 1.401 30.145 28.738 0.009 0.000 1.186 62 Q HN 1.029 nan 8.270 nan 0.000 0.399 63 T N -0.253 114.308 114.554 0.012 0.000 2.942 63 T HA 0.690 5.040 4.350 0.000 0.000 0.289 63 T C -0.233 174.481 174.700 0.023 0.000 1.044 63 T CA -1.139 60.969 62.100 0.014 0.000 1.023 63 T CB 1.607 70.483 68.868 0.014 0.000 1.123 63 T HN 0.681 nan 8.240 nan 0.000 0.512 64 R N 0.164 120.677 120.500 0.023 0.000 2.691 64 R HA 0.441 4.781 4.340 0.000 0.000 0.259 64 R C -0.149 176.191 176.300 0.067 0.000 1.048 64 R CA -0.991 55.133 56.100 0.040 0.000 1.086 64 R CB 0.643 30.957 30.300 0.023 0.000 1.166 64 R HN 0.855 nan 8.270 nan 0.000 0.526 65 H N 1.007 120.069 119.070 -0.013 0.000 2.767 65 H HA 0.264 4.820 4.556 0.000 0.000 0.316 65 H C -1.174 174.139 175.328 -0.025 0.000 1.059 65 H CA -0.361 55.676 56.048 -0.018 0.000 1.461 65 H CB 0.939 30.693 29.762 -0.014 0.000 1.475 65 H HN 0.254 nan 8.280 nan 0.000 0.531 66 V N 6.453 126.103 119.914 -0.440 0.000 2.588 66 V HA 0.088 4.208 4.120 0.000 0.000 0.304 66 V C -0.185 175.595 176.094 -0.524 0.000 1.042 66 V CA -0.913 61.144 62.300 -0.405 0.000 0.877 66 V CB 1.911 33.613 31.823 -0.202 0.000 0.996 66 V HN 0.542 nan 8.190 nan 0.000 0.425 67 V N 4.289 123.922 119.914 -0.469 0.000 2.356 67 V HA 0.218 4.338 4.120 0.000 0.000 0.258 67 V C 0.290 176.047 176.094 -0.562 0.000 1.065 67 V CA -0.326 61.733 62.300 -0.401 0.000 0.935 67 V CB 0.999 32.673 31.823 -0.249 0.000 1.061 67 V HN 0.929 nan 8.190 nan 0.000 0.484 68 Q N 3.907 123.468 119.800 -0.398 0.000 2.286 68 Q HA 0.123 4.463 4.340 0.000 0.000 0.267 68 Q C 0.619 176.411 176.000 -0.346 0.000 1.028 68 Q CA 0.513 56.110 55.803 -0.343 0.000 0.901 68 Q CB 0.466 29.106 28.738 -0.164 0.000 1.183 68 Q HN 0.668 nan 8.270 nan 0.000 0.392 69 H N 2.953 122.005 119.070 -0.029 0.000 2.639 69 H HA 0.242 4.798 4.556 0.000 0.000 0.267 69 H C -0.069 175.249 175.328 -0.017 0.000 0.958 69 H CA 0.074 56.110 56.048 -0.021 0.000 1.221 69 H CB 0.510 30.259 29.762 -0.020 0.000 1.446 69 H HN 0.438 nan 8.280 nan 0.000 0.512 70 R N 1.748 122.288 120.500 0.066 0.000 2.679 70 R HA 0.152 4.492 4.340 0.000 0.000 0.268 70 R C 0.545 176.857 176.300 0.021 0.000 1.044 70 R CA 0.352 56.474 56.100 0.036 0.000 1.105 70 R CB 0.570 30.876 30.300 0.011 0.000 0.989 70 R HN 0.233 nan 8.270 nan 0.000 0.447 71 S N 0.897 116.607 115.700 0.016 0.000 2.667 71 S HA 0.371 4.841 4.470 0.000 0.000 0.292 71 S C 0.144 174.744 174.600 0.000 0.000 1.126 71 S CA -1.095 57.110 58.200 0.008 0.000 0.881 71 S CB 2.123 65.330 63.200 0.011 0.000 1.132 71 S HN 0.637 nan 8.310 nan 0.000 0.492 72 R N 1.029 121.527 120.500 -0.004 0.000 2.480 72 R HA 0.170 4.510 4.340 0.000 0.000 0.277 72 R C 1.749 178.044 176.300 -0.008 0.000 1.008 72 R CA 0.501 56.595 56.100 -0.010 0.000 1.090 72 R CB -0.207 30.083 30.300 -0.017 0.000 1.234 72 R HN 0.837 nan 8.270 nan 0.000 0.549 73 S N 0.620 116.318 115.700 -0.002 0.000 2.374 73 S HA -0.244 4.226 4.470 0.000 0.000 0.227 73 S C 1.736 176.338 174.600 0.003 0.000 1.037 73 S CA 1.197 59.397 58.200 0.001 0.000 1.024 73 S CB -0.058 63.144 63.200 0.002 0.000 0.861 73 S HN 0.410 nan 8.310 nan 0.000 0.456 74 E N 1.053 121.255 120.200 0.003 0.000 2.481 74 E HA 0.014 4.364 4.350 0.000 0.000 0.195 74 E C 1.058 177.671 176.600 0.022 0.000 1.047 74 E CA 0.699 57.105 56.400 0.009 0.000 0.867 74 E CB 0.054 29.757 29.700 0.005 0.000 0.858 74 E HN 0.810 nan 8.360 nan 0.000 0.513 75 S N -0.278 115.425 115.700 0.005 0.000 2.568 75 S HA 0.070 4.540 4.470 0.000 0.000 0.232 75 S C 0.614 175.197 174.600 -0.027 0.000 0.975 75 S CA -0.341 57.850 58.200 -0.014 0.000 0.949 75 S CB 0.208 63.370 63.200 -0.062 0.000 0.829 75 S HN 0.129 nan 8.310 nan 0.000 0.479 76 S N 1.700 117.400 115.700 -0.000 0.000 2.573 76 S HA 0.226 4.696 4.470 0.000 0.000 0.277 76 S C 1.412 176.032 174.600 0.032 0.000 1.346 76 S CA -0.761 57.439 58.200 -0.001 0.000 1.034 76 S CB 0.015 63.220 63.200 0.008 0.000 0.879 76 S HN 0.139 nan 8.310 nan 0.000 0.528 77 I N 1.205 121.787 120.570 0.019 0.000 2.151 77 I HA -0.169 4.001 4.170 0.000 0.000 0.243 77 I C 2.664 178.932 176.117 0.251 0.000 1.080 77 I CA 1.917 63.284 61.300 0.112 0.000 1.339 77 I CB -1.870 36.119 38.000 -0.019 0.000 1.039 77 I HN 0.867 nan 8.210 nan 0.000 0.409 78 E N 1.148 121.427 120.200 0.132 0.000 2.038 78 E HA -0.178 4.172 4.350 0.000 0.000 0.195 78 E C 2.376 179.047 176.600 0.118 0.000 1.000 78 E CA 2.088 58.561 56.400 0.122 0.000 0.803 78 E CB -0.123 29.615 29.700 0.063 0.000 0.750 78 E HN 0.325 nan 8.360 nan 0.000 0.448 79 S N -0.427 115.322 115.700 0.082 0.000 2.382 79 S HA -0.108 4.362 4.470 0.000 0.000 0.228 79 S C 1.588 176.215 174.600 0.045 0.000 1.027 79 S CA 0.893 59.123 58.200 0.049 0.000 0.991 79 S CB -0.490 62.731 63.200 0.034 0.000 0.823 79 S HN 0.389 nan 8.310 nan 0.000 0.469 80 F N 1.370 121.248 119.950 -0.121 0.000 2.161 80 F HA -0.066 4.461 4.527 0.000 0.000 0.300 80 F C 1.263 176.830 175.800 -0.388 0.000 1.089 80 F CA 1.185 59.013 58.000 -0.286 0.000 1.282 80 F CB -0.280 38.473 39.000 -0.412 0.000 1.010 80 F HN 0.158 nan 8.300 nan 0.000 0.485 81 F N -0.144 119.763 119.950 -0.072 0.000 2.727 81 F HA 0.365 4.892 4.527 0.000 0.000 0.302 81 F C 1.719 177.411 175.800 -0.181 0.000 1.097 81 F CA 0.311 58.195 58.000 -0.193 0.000 1.330 81 F CB -0.804 38.120 39.000 -0.126 0.000 1.084 81 F HN -0.049 nan 8.300 nan 0.000 0.578 82 A N 1.371 124.192 122.820 0.002 0.000 3.004 82 A HA 0.296 4.616 4.320 0.000 0.000 0.252 82 A C 0.397 177.942 177.584 -0.065 0.000 1.802 82 A CA 0.153 52.172 52.037 -0.029 0.000 1.424 82 A CB -0.806 18.182 19.000 -0.019 0.000 1.005 82 A HN 0.036 nan 8.150 nan 0.000 0.631 83 R N -0.342 120.113 120.500 -0.076 0.000 2.626 83 R HA 0.385 4.725 4.340 0.000 0.000 0.274 83 R C -0.088 176.168 176.300 -0.073 0.000 1.031 83 R CA -0.326 55.722 56.100 -0.086 0.000 0.898 83 R CB 1.553 31.787 30.300 -0.109 0.000 1.222 83 R HN 0.377 nan 8.270 nan 0.000 0.455 84 G N 0.806 109.566 108.800 -0.067 0.000 2.358 84 G HA2 0.467 4.428 3.960 0.000 0.000 0.273 84 G HA3 0.467 4.428 3.960 0.000 0.000 0.273 84 G C -0.406 174.528 174.900 0.055 0.000 1.215 84 G CA -0.146 44.941 45.100 -0.022 0.000 0.910 84 G HN 0.575 nan 8.290 nan 0.000 0.467 85 A N 2.286 125.140 122.820 0.055 0.000 2.317 85 A HA 0.514 4.834 4.320 0.000 0.000 0.327 85 A C 0.281 177.867 177.584 0.005 0.000 1.178 85 A CA -0.562 51.506 52.037 0.051 0.000 0.817 85 A CB 0.971 19.959 19.000 -0.020 0.000 1.189 85 A HN 1.021 nan 8.150 nan 0.000 0.489 86 C N 3.344 122.600 119.300 -0.074 0.000 2.629 86 C HA 0.390 4.851 4.460 0.000 0.000 0.410 86 C C 1.588 176.392 174.990 -0.309 0.000 1.339 86 C CA 0.376 59.108 59.018 -0.477 0.000 1.810 86 C CB -1.050 26.418 27.740 -0.453 0.000 2.549 86 C HN 1.058 nan 8.230 nan 0.000 0.589 87 V N 3.286 122.980 119.914 -0.366 0.000 3.621 87 V HA 0.390 4.510 4.120 0.000 0.000 0.263 87 V C 0.667 176.577 176.094 -0.308 0.000 1.272 87 V CA 0.743 62.921 62.300 -0.205 0.000 1.080 87 V CB -0.467 31.333 31.823 -0.039 0.000 0.816 87 V HN 0.899 nan 8.190 nan 0.000 0.451 88 T N -0.042 114.182 114.554 -0.549 0.000 2.827 88 T HA 0.614 4.964 4.350 0.000 0.000 0.328 88 T C -2.038 172.330 174.700 -0.554 0.000 1.598 88 T CA -0.371 61.343 62.100 -0.644 0.000 1.043 88 T CB 1.817 69.870 68.868 -1.358 0.000 1.447 88 T HN 0.209 nan 8.240 nan 0.000 0.491 89 I N 3.614 123.940 120.570 -0.406 0.000 2.411 89 I HA 0.419 4.589 4.170 0.000 0.000 0.284 89 I C -0.168 175.813 176.117 -0.226 0.000 1.012 89 I CA -0.660 60.472 61.300 -0.279 0.000 1.119 89 I CB 1.704 39.598 38.000 -0.177 0.000 1.261 89 I HN 0.495 nan 8.210 nan 0.000 0.448 90 M N 5.192 124.679 119.600 -0.188 0.000 2.209 90 M HA 0.367 4.847 4.480 0.000 0.000 0.355 90 M C -0.341 175.942 176.300 -0.029 0.000 1.171 90 M CA -0.228 55.019 55.300 -0.088 0.000 1.069 90 M CB 1.588 34.166 32.600 -0.036 0.000 1.622 90 M HN 0.428 nan 8.290 nan 0.000 0.459 91 T N 3.457 118.009 114.554 -0.004 0.000 2.767 91 T HA 0.622 4.972 4.350 0.000 0.000 0.284 91 T C -0.243 174.482 174.700 0.041 0.000 0.973 91 T CA -0.730 61.377 62.100 0.012 0.000 0.996 91 T CB 1.026 69.892 68.868 -0.002 0.000 0.927 91 T HN 0.583 nan 8.240 nan 0.000 0.456 92 V N 0.416 120.367 119.914 0.061 0.000 3.102 92 V HA 0.995 5.116 4.120 0.000 0.000 0.312 92 V C -1.398 174.712 176.094 0.027 0.000 1.135 92 V CA -1.280 61.063 62.300 0.071 0.000 1.022 92 V CB 2.382 34.287 31.823 0.138 0.000 1.056 92 V HN 0.887 nan 8.190 nan 0.000 0.436 93 D N 0.384 120.770 120.400 -0.023 0.000 2.652 93 D HA 0.518 5.158 4.640 0.000 0.000 0.285 93 D C -1.318 174.873 176.300 -0.183 0.000 1.173 93 D CA -0.568 53.385 54.000 -0.078 0.000 0.981 93 D CB 1.658 42.422 40.800 -0.061 0.000 1.440 93 D HN 0.666 nan 8.370 nan 0.000 0.485 94 N N -0.089 118.487 118.700 -0.206 0.000 2.581 94 N HA 0.441 5.181 4.740 0.000 0.000 0.279 94 N C -2.984 172.407 175.510 -0.198 0.000 1.124 94 N CA -1.384 51.473 53.050 -0.323 0.000 0.833 94 N CB 1.903 40.174 38.487 -0.359 0.000 1.338 94 N HN 0.131 nan 8.380 nan 0.000 0.533 95 P HA 0.383 nan 4.420 nan 0.000 0.284 95 P C -0.764 176.575 177.300 0.065 0.000 1.292 95 P CA -0.611 62.483 63.100 -0.010 0.000 0.800 95 P CB 0.494 32.212 31.700 0.030 0.000 1.188 96 A N 0.254 123.107 122.820 0.054 0.000 2.425 96 A HA 0.238 4.558 4.320 0.000 0.000 0.242 96 A C 1.531 179.130 177.584 0.025 0.000 1.077 96 A CA 0.460 52.524 52.037 0.044 0.000 0.781 96 A CB -0.652 18.354 19.000 0.009 0.000 1.020 96 A HN 0.558 nan 8.150 nan 0.000 0.494 97 S N 0.455 116.121 115.700 -0.058 0.000 2.447 97 S HA -0.148 4.322 4.470 0.000 0.000 0.233 97 S C 1.389 175.874 174.600 -0.192 0.000 1.006 97 S CA 1.506 59.525 58.200 -0.302 0.000 0.957 97 S CB -0.937 62.119 63.200 -0.240 0.000 0.773 97 S HN 1.194 nan 8.310 nan 0.000 0.507 98 T N 0.597 115.098 114.554 -0.087 0.000 3.160 98 T HA 0.082 4.432 4.350 0.000 0.000 0.257 98 T C 0.833 175.513 174.700 -0.034 0.000 1.147 98 T CA 0.415 62.484 62.100 -0.052 0.000 1.064 98 T CB -1.108 67.742 68.868 -0.031 0.000 0.949 98 T HN 0.597 nan 8.240 nan 0.000 0.526 99 T N 1.151 115.687 114.554 -0.029 0.000 2.907 99 T HA 0.233 4.583 4.350 0.000 0.000 0.298 99 T C 1.162 175.863 174.700 0.002 0.000 1.017 99 T CA -0.338 61.760 62.100 -0.004 0.000 1.118 99 T CB 0.935 69.812 68.868 0.016 0.000 0.948 99 T HN 0.344 nan 8.240 nan 0.000 0.531 100 N N 1.647 120.353 118.700 0.009 0.000 2.216 100 N HA -0.085 4.655 4.740 0.000 0.000 0.183 100 N C 0.500 176.027 175.510 0.028 0.000 1.017 100 N CA 0.712 53.771 53.050 0.016 0.000 0.861 100 N CB -0.226 38.269 38.487 0.013 0.000 0.986 100 N HN 0.705 nan 8.380 nan 0.000 0.428 101 K N 1.243 121.661 120.400 0.029 0.000 2.298 101 K HA 0.038 4.358 4.320 0.000 0.000 0.280 101 K C -0.685 175.951 176.600 0.060 0.000 1.032 101 K CA -0.496 55.814 56.287 0.038 0.000 0.958 101 K CB 0.478 32.994 32.500 0.026 0.000 0.978 101 K HN 0.160 nan 8.250 nan 0.000 0.472 102 D N 3.017 123.467 120.400 0.083 0.000 2.419 102 D HA -0.079 4.561 4.640 0.000 0.000 0.236 102 D C 0.015 176.383 176.300 0.113 0.000 1.165 102 D CA 0.590 54.670 54.000 0.133 0.000 0.882 102 D CB 0.697 41.598 40.800 0.168 0.000 1.201 102 D HN 0.381 nan 8.370 nan 0.000 0.443 103 K N 2.007 122.486 120.400 0.131 0.000 2.419 103 K HA -0.001 4.319 4.320 0.000 0.000 0.282 103 K C -0.287 176.357 176.600 0.073 0.000 1.056 103 K CA -0.533 55.735 56.287 -0.033 0.000 1.035 103 K CB 0.218 32.460 32.500 -0.431 0.000 0.921 103 K HN 0.213 nan 8.250 nan 0.000 0.472 104 L N 7.651 128.881 121.223 0.012 0.000 2.433 104 L HA 0.201 4.541 4.340 0.000 0.000 0.275 104 L C -0.912 176.028 176.870 0.115 0.000 1.128 104 L CA 0.318 55.171 54.840 0.023 0.000 0.875 104 L CB -0.328 41.721 42.059 -0.018 0.000 1.171 104 L HN 0.496 nan 8.230 nan 0.000 0.463 105 F N 3.982 124.000 119.950 0.114 0.000 2.507 105 F HA 0.918 5.445 4.527 0.000 0.000 0.327 105 F C -0.121 175.788 175.800 0.180 0.000 1.068 105 F CA -0.952 57.147 58.000 0.166 0.000 0.965 105 F CB 0.848 40.022 39.000 0.291 0.000 1.192 105 F HN 0.586 nan 8.300 nan 0.000 0.476 106 A N 2.326 125.335 122.820 0.315 0.000 2.312 106 A HA 0.769 5.090 4.320 0.000 0.000 0.328 106 A C -1.277 176.485 177.584 0.298 0.000 1.158 106 A CA -0.804 51.341 52.037 0.180 0.000 0.821 106 A CB 1.354 20.450 19.000 0.158 0.000 1.170 106 A HN 0.796 nan 8.150 nan 0.000 0.490 107 V N 2.039 122.070 119.914 0.196 0.000 2.443 107 V HA 0.433 4.554 4.120 0.000 0.000 0.293 107 V C -1.303 174.947 176.094 0.260 0.000 1.021 107 V CA -0.215 62.224 62.300 0.233 0.000 0.848 107 V CB 1.299 33.223 31.823 0.169 0.000 0.998 107 V HN 0.917 nan 8.190 nan 0.000 0.424 108 W N 5.950 127.295 121.300 0.075 0.000 2.600 108 W HA 0.530 5.190 4.660 0.000 0.000 0.325 108 W C -0.277 176.273 176.519 0.053 0.000 1.034 108 W CA -1.236 56.139 57.345 0.049 0.000 1.226 108 W CB 1.468 30.958 29.460 0.050 0.000 1.379 108 W HN 0.453 nan 8.180 nan 0.000 0.466 109 K N 6.844 126.959 120.400 -0.476 0.000 2.349 109 K HA 0.257 4.577 4.320 0.000 0.000 0.289 109 K C 0.060 175.940 176.600 -1.200 0.000 1.064 109 K CA -0.356 55.585 56.287 -0.577 0.000 0.947 109 K CB 0.244 32.547 32.500 -0.328 0.000 1.007 109 K HN 0.583 nan 8.250 nan 0.000 0.478 110 I N 3.361 123.325 120.570 -1.009 0.000 2.683 110 I HA -0.050 4.120 4.170 0.000 0.000 0.286 110 I C 0.678 176.430 176.117 -0.608 0.000 1.175 110 I CA 0.864 61.441 61.300 -1.205 0.000 1.429 110 I CB 0.720 38.447 38.000 -0.454 0.000 1.371 110 I HN 0.638 nan 8.210 nan 0.000 0.569 111 T N 4.559 118.815 114.554 -0.496 0.000 2.827 111 T HA 0.292 4.642 4.350 0.000 0.000 0.328 111 T C -0.191 174.530 174.700 0.036 0.000 1.598 111 T CA -0.614 61.373 62.100 -0.189 0.000 1.043 111 T CB 0.720 69.451 68.868 -0.227 0.000 1.447 111 T HN 0.443 nan 8.240 nan 0.000 0.491 112 Y N 1.103 121.401 120.300 -0.003 0.000 2.485 112 Y HA 0.568 5.118 4.550 0.000 0.000 0.260 112 Y C 1.377 177.242 175.900 -0.059 0.000 1.173 112 Y CA -0.297 57.794 58.100 -0.015 0.000 1.252 112 Y CB -0.139 38.277 38.460 -0.074 0.000 1.123 112 Y HN 0.432 nan 8.280 nan 0.000 0.524 113 K N 0.347 120.638 120.400 -0.182 0.000 2.374 113 K HA 0.037 4.357 4.320 0.000 0.000 0.196 113 K C 0.271 176.812 176.600 -0.098 0.000 1.023 113 K CA 0.270 56.442 56.287 -0.191 0.000 1.103 113 K CB 0.243 32.544 32.500 -0.332 0.000 0.848 113 K HN 0.239 nan 8.250 nan 0.000 0.528 114 D N 0.915 121.319 120.400 0.007 0.000 2.249 114 D HA -0.065 4.575 4.640 0.000 0.000 0.205 114 D C 1.069 177.371 176.300 0.003 0.000 0.962 114 D CA 0.971 54.991 54.000 0.034 0.000 0.860 114 D CB 0.237 41.115 40.800 0.130 0.000 0.955 114 D HN 0.255 nan 8.370 nan 0.000 0.505 115 T N -2.152 112.400 114.554 -0.003 0.000 2.937 115 T HA 0.431 4.781 4.350 0.000 0.000 0.283 115 T C 1.363 176.061 174.700 -0.005 0.000 1.012 115 T CA -0.490 61.606 62.100 -0.007 0.000 0.997 115 T CB 1.917 70.769 68.868 -0.027 0.000 1.136 115 T HN -0.115 nan 8.240 nan 0.000 0.551 116 V N -1.668 118.272 119.914 0.044 0.000 3.379 116 V HA 0.142 4.262 4.120 0.000 0.000 0.249 116 V C 2.257 178.438 176.094 0.145 0.000 1.184 116 V CA 0.371 62.736 62.300 0.108 0.000 1.106 116 V CB -1.087 30.898 31.823 0.269 0.000 0.826 116 V HN 0.826 nan 8.190 nan 0.000 0.465 117 Q N 0.335 120.191 119.800 0.095 0.000 2.016 117 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 117 Q C 2.249 178.294 176.000 0.075 0.000 0.978 117 Q CA 2.079 57.935 55.803 0.088 0.000 0.833 117 Q CB -0.306 28.458 28.738 0.044 0.000 0.895 117 Q HN 0.589 nan 8.270 nan 0.000 0.427 118 L N 1.149 122.393 121.223 0.035 0.000 2.046 118 L HA -0.175 4.165 4.340 0.000 0.000 0.208 118 L C 2.371 179.250 176.870 0.014 0.000 1.077 118 L CA 1.715 56.563 54.840 0.014 0.000 0.747 118 L CB -0.502 41.538 42.059 -0.032 0.000 0.896 118 L HN 0.081 nan 8.230 nan 0.000 0.432 119 R N -0.444 120.074 120.500 0.031 0.000 2.112 119 R HA -0.258 4.082 4.340 0.000 0.000 0.242 119 R C 2.593 178.977 176.300 0.141 0.000 1.137 119 R CA 2.165 58.287 56.100 0.038 0.000 0.944 119 R CB -0.389 29.881 30.300 -0.050 0.000 0.857 119 R HN 0.385 nan 8.270 nan 0.000 0.435 120 R N 0.501 121.165 120.500 0.274 0.000 2.081 120 R HA -0.144 4.196 4.340 0.000 0.000 0.235 120 R C 2.118 178.648 176.300 0.384 0.000 1.131 120 R CA 1.965 58.279 56.100 0.358 0.000 0.960 120 R CB 0.001 30.498 30.300 0.328 0.000 0.856 120 R HN 0.240 nan 8.270 nan 0.000 0.436 121 K N 0.208 120.848 120.400 0.400 0.000 2.026 121 K HA -0.121 4.199 4.320 0.000 0.000 0.208 121 K C 2.141 179.229 176.600 0.814 0.000 1.048 121 K CA 1.394 58.036 56.287 0.592 0.000 0.929 121 K CB -0.178 32.429 32.500 0.179 0.000 0.713 121 K HN 0.185 nan 8.250 nan 0.000 0.439 122 L N 1.174 122.721 121.223 0.541 0.000 2.131 122 L HA -0.184 4.156 4.340 0.000 0.000 0.210 122 L C 1.810 178.960 176.870 0.467 0.000 1.092 122 L CA 1.250 56.310 54.840 0.367 0.000 0.759 122 L CB -0.268 41.500 42.059 -0.484 0.000 0.903 122 L HN 0.232 nan 8.230 nan 0.000 0.435 123 E N -0.694 119.725 120.200 0.365 0.000 2.511 123 E HA -0.107 4.243 4.350 0.000 0.000 0.196 123 E C 1.608 178.412 176.600 0.340 0.000 1.066 123 E CA 0.139 56.826 56.400 0.477 0.000 0.871 123 E CB 0.045 30.014 29.700 0.447 0.000 0.863 123 E HN 0.397 nan 8.360 nan 0.000 0.520 124 F N -0.070 119.947 119.950 0.112 0.000 2.546 124 F HA -0.040 4.487 4.527 0.000 0.000 0.298 124 F C 0.380 175.747 175.800 -0.721 0.000 1.120 124 F CA 0.779 58.557 58.000 -0.370 0.000 1.456 124 F CB 0.198 38.769 39.000 -0.715 0.000 1.088 124 F HN -0.103 nan 8.300 nan 0.000 0.572 125 F N -2.024 118.253 119.950 0.544 0.000 2.577 125 F HA 0.298 4.825 4.527 0.000 0.000 0.318 125 F C 1.210 177.261 175.800 0.417 0.000 1.065 125 F CA -1.033 57.220 58.000 0.422 0.000 0.929 125 F CB 0.880 40.127 39.000 0.412 0.000 1.237 125 F HN -0.457 nan 8.300 nan 0.000 0.468 126 T N -0.437 114.317 114.554 0.334 0.000 2.851 126 T HA -0.026 4.324 4.350 0.000 0.000 0.262 126 T C -0.468 174.042 174.700 -0.317 0.000 1.043 126 T CA 1.423 63.532 62.100 0.015 0.000 1.140 126 T CB -0.203 68.433 68.868 -0.387 0.000 0.872 126 T HN 0.329 nan 8.240 nan 0.000 0.446 127 Y N 0.594 120.981 120.300 0.144 0.000 2.545 127 Y HA 0.612 5.162 4.550 0.000 0.000 0.348 127 Y C 0.013 175.994 175.900 0.135 0.000 1.002 127 Y CA -1.571 56.545 58.100 0.026 0.000 1.039 127 Y CB 1.926 40.444 38.460 0.097 0.000 1.271 127 Y HN 0.040 nan 8.280 nan 0.000 0.467 128 S N 1.151 117.058 115.700 0.345 0.000 2.570 128 S HA 0.807 5.277 4.470 0.000 0.000 0.270 128 S C -1.438 173.364 174.600 0.336 0.000 1.149 128 S CA -1.254 57.223 58.200 0.461 0.000 0.837 128 S CB 2.444 65.977 63.200 0.554 0.000 1.124 128 S HN 0.697 nan 8.310 nan 0.000 0.465 129 R N 0.719 121.361 120.500 0.237 0.000 2.561 129 R HA 0.815 5.155 4.340 0.000 0.000 0.297 129 R C -1.548 174.804 176.300 0.088 0.000 0.969 129 R CA -0.633 55.364 56.100 -0.172 0.000 0.879 129 R CB 1.568 31.693 30.300 -0.292 0.000 1.178 129 R HN 0.758 nan 8.270 nan 0.000 0.445 130 F N -1.483 118.571 119.950 0.174 0.000 2.719 130 F HA 0.407 4.934 4.527 0.000 0.000 0.309 130 F C -1.365 174.581 175.800 0.243 0.000 1.138 130 F CA -1.463 56.636 58.000 0.165 0.000 0.943 130 F CB 0.962 40.011 39.000 0.083 0.000 1.304 130 F HN 0.178 nan 8.300 nan 0.000 0.445 131 D N 2.377 123.039 120.400 0.437 0.000 2.255 131 D HA 0.295 4.935 4.640 0.000 0.000 0.249 131 D C -0.694 175.823 176.300 0.362 0.000 1.078 131 D CA 0.035 54.238 54.000 0.338 0.000 0.896 131 D CB 1.877 42.873 40.800 0.327 0.000 1.194 131 D HN 0.714 nan 8.370 nan 0.000 0.429 132 M N 1.861 121.630 119.600 0.283 0.000 2.129 132 M HA 0.153 4.633 4.480 0.000 0.000 0.348 132 M C -0.412 175.933 176.300 0.075 0.000 1.116 132 M CA -0.487 54.939 55.300 0.211 0.000 1.022 132 M CB 1.072 33.794 32.600 0.202 0.000 1.599 132 M HN 0.232 nan 8.290 nan 0.000 0.449 133 E N 6.095 126.303 120.200 0.013 0.000 2.109 133 E HA 0.386 4.736 4.350 0.000 0.000 0.278 133 E C -1.733 174.831 176.600 -0.060 0.000 0.954 133 E CA -0.434 55.956 56.400 -0.017 0.000 0.779 133 E CB 0.975 30.650 29.700 -0.041 0.000 1.093 133 E HN 0.732 nan 8.360 nan 0.000 0.401 134 L N 4.248 125.427 121.223 -0.072 0.000 2.287 134 L HA 0.377 4.717 4.340 0.000 0.000 0.287 134 L C -0.267 176.380 176.870 -0.371 0.000 1.022 134 L CA -0.552 54.142 54.840 -0.244 0.000 0.814 134 L CB 1.810 43.727 42.059 -0.238 0.000 1.217 134 L HN 0.496 nan 8.230 nan 0.000 0.420 135 T N 2.649 116.944 114.554 -0.432 0.000 2.823 135 T HA 0.577 4.927 4.350 0.000 0.000 0.279 135 T C -0.616 173.793 174.700 -0.484 0.000 0.998 135 T CA -0.305 61.607 62.100 -0.314 0.000 0.994 135 T CB 0.941 69.729 68.868 -0.132 0.000 0.960 135 T HN 0.087 nan 8.240 nan 0.000 0.448 136 F N 1.777 121.704 119.950 -0.039 0.000 2.375 136 F HA 0.498 5.025 4.527 0.000 0.000 0.361 136 F C -0.021 175.652 175.800 -0.212 0.000 1.117 136 F CA -1.099 56.830 58.000 -0.117 0.000 1.037 136 F CB 1.088 39.960 39.000 -0.213 0.000 1.192 136 F HN 0.181 nan 8.300 nan 0.000 0.452 137 V N 4.680 124.611 119.914 0.030 0.000 2.407 137 V HA 0.478 4.598 4.120 0.000 0.000 0.278 137 V C -0.267 175.743 176.094 -0.139 0.000 1.037 137 V CA -0.725 61.533 62.300 -0.071 0.000 0.900 137 V CB 1.567 33.406 31.823 0.026 0.000 0.983 137 V HN 0.480 nan 8.190 nan 0.000 0.459 138 V N 4.598 124.360 119.914 -0.255 0.000 2.444 138 V HA 0.611 4.731 4.120 0.000 0.000 0.294 138 V C 0.153 176.211 176.094 -0.059 0.000 1.022 138 V CA -0.417 61.737 62.300 -0.243 0.000 0.850 138 V CB 1.964 33.490 31.823 -0.496 0.000 0.992 138 V HN 1.012 nan 8.190 nan 0.000 0.426 139 T N 1.826 116.407 114.554 0.045 0.000 2.887 139 T HA 0.928 5.279 4.350 0.000 0.000 0.288 139 T C -0.403 174.432 174.700 0.225 0.000 1.021 139 T CA -0.576 61.635 62.100 0.184 0.000 1.000 139 T CB 2.234 71.150 68.868 0.079 0.000 1.034 139 T HN 1.044 nan 8.240 nan 0.000 0.467 140 A N 2.647 125.616 122.820 0.248 0.000 2.469 140 A HA 0.920 5.240 4.320 0.000 0.000 0.299 140 A C -0.777 176.737 177.584 -0.116 0.000 1.098 140 A CA -1.018 51.007 52.037 -0.019 0.000 0.737 140 A CB 1.445 20.278 19.000 -0.278 0.000 1.312 140 A HN 1.154 nan 8.150 nan 0.000 0.414 141 N N -0.348 118.238 118.700 -0.190 0.000 2.708 141 N HA 0.525 5.265 4.740 0.000 0.000 0.257 141 N C -1.609 173.733 175.510 -0.280 0.000 1.373 141 N CA -0.496 52.420 53.050 -0.223 0.000 0.843 141 N CB 0.866 39.322 38.487 -0.051 0.000 1.503 141 N HN 0.274 nan 8.380 nan 0.000 0.504 142 F N 0.156 120.097 119.950 -0.016 0.000 2.389 142 F HA 0.343 4.870 4.527 0.000 0.000 0.337 142 F C 1.992 177.781 175.800 -0.018 0.000 1.112 142 F CA -0.043 57.942 58.000 -0.025 0.000 1.192 142 F CB 1.370 40.354 39.000 -0.027 0.000 1.185 142 F HN 0.691 nan 8.300 nan 0.000 0.552 143 T N -2.700 111.972 114.554 0.196 0.000 3.056 143 T HA 0.096 4.446 4.350 0.000 0.000 0.243 143 T C 0.280 175.020 174.700 0.067 0.000 0.995 143 T CA -0.310 61.847 62.100 0.096 0.000 1.091 143 T CB -0.271 68.630 68.868 0.056 0.000 0.990 143 T HN 0.551 nan 8.240 nan 0.000 0.464 144 E N 2.475 122.709 120.200 0.057 0.000 2.301 144 E HA 0.278 4.628 4.350 0.000 0.000 0.275 144 E C -0.990 175.601 176.600 -0.015 0.000 1.030 144 E CA -0.583 55.825 56.400 0.013 0.000 0.852 144 E CB 0.687 30.386 29.700 -0.001 0.000 1.060 144 E HN 0.062 nan 8.360 nan 0.000 0.401 145 T N 3.292 117.832 114.554 -0.024 0.000 4.219 145 T HA 0.060 4.410 4.350 0.000 0.000 0.263 145 T C 0.006 174.663 174.700 -0.071 0.000 1.217 145 T CA -0.337 61.737 62.100 -0.044 0.000 1.145 145 T CB -0.728 68.124 68.868 -0.027 0.000 1.298 145 T HN 0.358 nan 8.240 nan 0.000 0.999 146 N N 1.518 120.148 118.700 -0.116 0.000 2.776 146 N HA 0.322 5.062 4.740 0.000 0.000 0.319 146 N C 0.332 175.715 175.510 -0.212 0.000 1.316 146 N CA -0.817 52.141 53.050 -0.154 0.000 0.890 146 N CB 1.293 39.679 38.487 -0.168 0.000 1.165 146 N HN 0.312 nan 8.380 nan 0.000 0.596 147 N N -1.411 117.134 118.700 -0.257 0.000 2.081 147 N HA 0.142 4.882 4.740 0.000 0.000 0.230 147 N C -0.237 174.995 175.510 -0.463 0.000 1.351 147 N CA -0.253 52.621 53.050 -0.293 0.000 0.840 147 N CB 0.900 39.282 38.487 -0.174 0.000 1.189 147 N HN 0.486 nan 8.380 nan 0.000 0.503 148 G N 0.048 108.551 108.800 -0.495 0.000 2.539 148 G HA2 0.270 4.230 3.960 0.000 0.000 0.258 148 G HA3 0.270 4.230 3.960 0.000 0.000 0.258 148 G C -0.334 174.116 174.900 -0.750 0.000 1.202 148 G CA -0.107 44.637 45.100 -0.594 0.000 0.851 148 G HN 0.286 nan 8.290 nan 0.000 0.556 149 H N -0.543 118.480 119.070 -0.079 0.000 2.693 149 H HA 0.726 5.283 4.556 0.000 0.000 0.348 149 H C -0.249 175.163 175.328 0.140 0.000 1.222 149 H CA -0.499 55.572 56.048 0.037 0.000 1.270 149 H CB 1.892 31.681 29.762 0.046 0.000 1.798 149 H HN 0.684 nan 8.280 nan 0.000 0.592 150 A N 1.463 124.485 122.820 0.336 0.000 2.422 150 A HA 0.478 4.798 4.320 0.000 0.000 0.302 150 A C -0.457 177.186 177.584 0.099 0.000 1.041 150 A CA -0.721 51.420 52.037 0.173 0.000 0.708 150 A CB 1.023 20.095 19.000 0.121 0.000 1.257 150 A HN 0.528 nan 8.150 nan 0.000 0.414 151 L N 1.102 122.351 121.223 0.044 0.000 2.472 151 L HA 0.186 4.526 4.340 0.000 0.000 0.260 151 L C 0.867 177.722 176.870 -0.025 0.000 1.209 151 L CA -0.655 54.195 54.840 0.016 0.000 0.817 151 L CB 0.329 42.393 42.059 0.009 0.000 1.106 151 L HN 0.850 nan 8.230 nan 0.000 0.479 152 N N 1.192 119.888 118.700 -0.007 0.000 2.411 152 N HA -0.034 4.707 4.740 0.000 0.000 0.261 152 N C -0.762 174.726 175.510 -0.037 0.000 1.248 152 N CA 0.307 53.357 53.050 -0.001 0.000 0.885 152 N CB 0.406 38.929 38.487 0.060 0.000 1.062 152 N HN 0.418 nan 8.380 nan 0.000 0.471 153 Q N 1.179 120.929 119.800 -0.084 0.000 2.293 153 Q HA 0.332 4.672 4.340 0.000 0.000 0.251 153 Q C -0.681 175.257 176.000 -0.102 0.000 0.930 153 Q CA -0.515 55.175 55.803 -0.188 0.000 0.893 153 Q CB 1.315 29.797 28.738 -0.426 0.000 1.215 153 Q HN 0.313 nan 8.270 nan 0.000 0.425 154 V N 3.367 123.178 119.914 -0.172 0.000 2.435 154 V HA 0.311 4.431 4.120 0.000 0.000 0.290 154 V C -1.001 175.018 176.094 -0.126 0.000 1.030 154 V CA -0.688 61.604 62.300 -0.013 0.000 0.881 154 V CB 0.477 32.339 31.823 0.064 0.000 0.983 154 V HN 0.587 nan 8.190 nan 0.000 0.445 155 Y N 2.480 122.879 120.300 0.164 0.000 2.387 155 Y HA 0.566 5.116 4.550 0.000 0.000 0.336 155 Y C 0.283 176.200 175.900 0.028 0.000 1.067 155 Y CA -0.710 57.459 58.100 0.116 0.000 1.114 155 Y CB 1.408 39.972 38.460 0.173 0.000 1.208 155 Y HN 0.552 nan 8.280 nan 0.000 0.458 156 Q N 3.338 123.157 119.800 0.031 0.000 2.348 156 Q HA 0.541 4.881 4.340 0.000 0.000 0.265 156 Q C -1.559 174.410 176.000 -0.051 0.000 0.998 156 Q CA -0.432 55.212 55.803 -0.265 0.000 0.831 156 Q CB 0.784 29.297 28.738 -0.375 0.000 1.251 156 Q HN 0.756 nan 8.270 nan 0.000 0.456 157 I N 5.060 125.545 120.570 -0.142 0.000 2.307 157 I HA 0.271 4.441 4.170 0.000 0.000 0.287 157 I C -0.195 175.891 176.117 -0.052 0.000 1.054 157 I CA -0.301 60.947 61.300 -0.087 0.000 1.218 157 I CB 1.003 38.794 38.000 -0.348 0.000 1.398 157 I HN 0.573 nan 8.210 nan 0.000 0.475 158 M N 6.819 126.462 119.600 0.071 0.000 2.157 158 M HA 0.312 4.792 4.480 0.000 0.000 0.354 158 M C -1.156 175.198 176.300 0.090 0.000 1.170 158 M CA -0.639 54.677 55.300 0.027 0.000 1.060 158 M CB 1.077 33.630 32.600 -0.079 0.000 1.615 158 M HN 0.455 nan 8.290 nan 0.000 0.460 159 Y N 6.693 126.977 120.300 -0.027 0.000 2.365 159 Y HA 0.451 5.001 4.550 0.000 0.000 0.340 159 Y C -1.258 174.616 175.900 -0.043 0.000 1.016 159 Y CA -0.890 57.209 58.100 -0.002 0.000 1.196 159 Y CB 0.315 38.792 38.460 0.028 0.000 1.167 159 Y HN 0.625 nan 8.280 nan 0.000 0.509 160 I N 10.324 130.707 120.570 -0.311 0.000 2.388 160 I HA 0.294 4.464 4.170 0.000 0.000 0.281 160 I C -2.274 173.500 176.117 -0.571 0.000 1.046 160 I CA -2.132 58.914 61.300 -0.425 0.000 1.187 160 I CB 1.018 38.869 38.000 -0.249 0.000 1.351 160 I HN 0.482 nan 8.210 nan 0.000 0.472 161 P HA 0.155 nan 4.420 nan 0.000 0.272 161 P C -2.479 174.671 177.300 -0.250 0.000 1.223 161 P CA -1.643 61.133 63.100 -0.539 0.000 0.784 161 P CB -0.441 30.982 31.700 -0.461 0.000 0.923 162 P HA 0.009 nan 4.420 nan 0.000 0.255 162 P C 0.983 178.217 177.300 -0.110 0.000 1.173 162 P CA 1.307 64.334 63.100 -0.121 0.000 0.780 162 P CB -0.540 31.094 31.700 -0.111 0.000 0.758 163 G N 2.266 111.003 108.800 -0.105 0.000 2.617 163 G HA2 -0.058 3.903 3.960 0.000 0.000 0.197 163 G HA3 -0.058 3.903 3.960 0.000 0.000 0.197 163 G C 0.295 175.142 174.900 -0.088 0.000 1.017 163 G CA -0.022 45.026 45.100 -0.086 0.000 0.713 163 G HN 0.802 nan 8.290 nan 0.000 0.481 164 A N 1.785 124.532 122.820 -0.120 0.000 2.407 164 A HA 0.659 4.979 4.320 0.000 0.000 0.248 164 A C -1.837 175.671 177.584 -0.127 0.000 1.082 164 A CA -0.554 51.408 52.037 -0.125 0.000 0.785 164 A CB -0.126 18.769 19.000 -0.175 0.000 1.020 164 A HN 0.224 nan 8.150 nan 0.000 0.489 165 P HA 0.211 nan 4.420 nan 0.000 0.266 165 P C -0.544 176.630 177.300 -0.210 0.000 1.215 165 P CA 0.011 63.041 63.100 -0.116 0.000 0.763 165 P CB 0.338 32.005 31.700 -0.055 0.000 0.806 166 V N 7.043 126.861 119.914 -0.161 0.000 2.555 166 V HA 0.135 4.255 4.120 0.000 0.000 0.286 166 V C -1.709 174.260 176.094 -0.209 0.000 1.044 166 V CA -1.445 60.751 62.300 -0.173 0.000 1.026 166 V CB 0.186 31.968 31.823 -0.069 0.000 0.981 166 V HN 0.539 nan 8.190 nan 0.000 0.480 167 P HA 0.092 nan 4.420 nan 0.000 0.263 167 P C 0.261 177.570 177.300 0.015 0.000 1.195 167 P CA 0.272 63.133 63.100 -0.398 0.000 0.762 167 P CB 0.687 31.896 31.700 -0.819 0.000 0.799 168 E N 1.292 121.515 120.200 0.038 0.000 2.340 168 E HA 0.028 4.379 4.350 0.000 0.000 0.194 168 E C 0.199 177.026 176.600 0.378 0.000 0.996 168 E CA 0.614 57.164 56.400 0.250 0.000 0.869 168 E CB 0.304 30.091 29.700 0.145 0.000 0.835 168 E HN 0.327 nan 8.360 nan 0.000 0.493 169 K N -0.038 120.458 120.400 0.161 0.000 2.426 169 K HA 0.081 4.401 4.320 0.000 0.000 0.251 169 K C 0.269 176.839 176.600 -0.050 0.000 0.941 169 K CA -0.669 55.748 56.287 0.216 0.000 0.808 169 K CB 0.819 33.390 32.500 0.118 0.000 1.265 169 K HN 0.090 nan 8.250 nan 0.000 0.432 170 W N 2.874 124.153 121.300 -0.034 0.000 2.359 170 W HA -0.152 4.508 4.660 0.000 0.000 0.275 170 W C -0.080 176.161 176.519 -0.464 0.000 1.217 170 W CA 1.747 58.920 57.345 -0.287 0.000 1.196 170 W CB -0.142 29.260 29.460 -0.096 0.000 1.129 170 W HN 0.576 nan 8.180 nan 0.000 0.566 171 D N 0.354 120.089 120.400 -1.108 0.000 2.571 171 D HA 0.004 4.644 4.640 0.000 0.000 0.239 171 D C 0.013 176.091 176.300 -0.370 0.000 1.267 171 D CA -0.261 53.076 54.000 -1.105 0.000 0.823 171 D CB -0.780 39.015 40.800 -1.674 0.000 1.056 171 D HN 0.072 nan 8.370 nan 0.000 0.494 172 D N -0.021 120.330 120.400 -0.081 0.000 2.433 172 D HA -0.037 4.603 4.640 0.000 0.000 0.255 172 D C 1.654 177.954 176.300 0.000 0.000 1.226 172 D CA -0.664 53.326 54.000 -0.016 0.000 1.015 172 D CB 0.063 40.841 40.800 -0.036 0.000 1.091 172 D HN 0.117 nan 8.370 nan 0.000 0.527 173 Y N -1.921 118.369 120.300 -0.016 0.000 2.384 173 Y HA -0.150 4.400 4.550 0.000 0.000 0.289 173 Y C 2.134 178.010 175.900 -0.039 0.000 1.152 173 Y CA 1.676 59.765 58.100 -0.019 0.000 1.258 173 Y CB -1.715 36.724 38.460 -0.034 0.000 0.979 173 Y HN 0.396 nan 8.280 nan 0.000 0.549 174 T N -3.691 110.314 114.554 -0.915 0.000 2.915 174 T HA -0.241 4.109 4.350 0.000 0.000 0.269 174 T C 1.217 175.644 174.700 -0.455 0.000 1.071 174 T CA 1.111 62.750 62.100 -0.769 0.000 1.132 174 T CB -1.087 67.216 68.868 -0.942 0.000 0.878 174 T HN 0.612 nan 8.240 nan 0.000 0.479 175 W N 2.057 123.209 121.300 -0.247 0.000 2.721 175 W HA 0.168 4.828 4.660 0.000 0.000 0.245 175 W C 2.526 179.030 176.519 -0.026 0.000 1.276 175 W CA -0.150 57.114 57.345 -0.135 0.000 1.342 175 W CB -0.435 28.936 29.460 -0.150 0.000 1.135 175 W HN 0.348 nan 8.180 nan 0.000 0.654 176 Q N -0.004 119.877 119.800 0.135 0.000 2.234 176 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 176 Q C 1.362 177.432 176.000 0.118 0.000 0.980 176 Q CA 1.963 57.841 55.803 0.124 0.000 0.869 176 Q CB -0.693 28.103 28.738 0.095 0.000 0.912 176 Q HN 0.324 nan 8.270 nan 0.000 0.436 177 T N -1.611 112.982 114.554 0.065 0.000 3.622 177 T HA -0.233 4.117 4.350 0.000 0.000 0.380 177 T C 0.936 175.670 174.700 0.057 0.000 0.764 177 T CA 0.444 62.572 62.100 0.046 0.000 1.908 177 T CB -2.270 66.649 68.868 0.085 0.000 1.771 177 T HN 0.497 nan 8.240 nan 0.000 0.706 178 S N -0.356 115.371 115.700 0.045 0.000 2.400 178 S HA -0.110 4.360 4.470 0.000 0.000 0.232 178 S C 1.854 176.474 174.600 0.034 0.000 1.025 178 S CA 1.050 59.276 58.200 0.043 0.000 0.993 178 S CB -0.171 63.050 63.200 0.035 0.000 0.808 178 S HN 0.796 nan 8.310 nan 0.000 0.478 179 S N 0.931 116.641 115.700 0.017 0.000 2.741 179 S HA 0.272 4.742 4.470 0.000 0.000 0.245 179 S C 0.107 174.709 174.600 0.003 0.000 1.083 179 S CA -0.594 57.612 58.200 0.010 0.000 0.873 179 S CB -0.251 62.947 63.200 -0.004 0.000 0.814 179 S HN 0.411 nan 8.310 nan 0.000 0.476 180 N N 3.585 122.270 118.700 -0.025 0.000 2.454 180 N HA 0.219 4.960 4.740 0.000 0.000 0.254 180 N C -2.873 172.658 175.510 0.035 0.000 1.228 180 N CA -0.871 52.157 53.050 -0.037 0.000 0.900 180 N CB -0.220 38.207 38.487 -0.101 0.000 1.089 180 N HN 0.183 nan 8.380 nan 0.000 0.449 181 P HA 0.235 nan 4.420 nan 0.000 0.281 181 P C -0.758 176.602 177.300 0.100 0.000 1.252 181 P CA -0.173 63.002 63.100 0.125 0.000 0.778 181 P CB 0.851 32.657 31.700 0.177 0.000 0.895 182 S N 2.284 118.028 115.700 0.075 0.000 2.542 182 S HA 0.600 5.070 4.470 0.000 0.000 0.293 182 S C -0.181 174.394 174.600 -0.042 0.000 1.089 182 S CA -0.606 57.581 58.200 -0.020 0.000 0.961 182 S CB 0.857 63.996 63.200 -0.102 0.000 1.062 182 S HN 0.264 nan 8.310 nan 0.000 0.483 183 I N 2.592 123.071 120.570 -0.152 0.000 2.362 183 I HA 0.365 4.535 4.170 0.000 0.000 0.289 183 I C -1.245 174.764 176.117 -0.180 0.000 0.994 183 I CA -0.419 60.833 61.300 -0.080 0.000 1.158 183 I CB 0.895 38.823 38.000 -0.120 0.000 1.315 183 I HN 0.495 nan 8.210 nan 0.000 0.451 184 F N 6.541 126.552 119.950 0.101 0.000 2.375 184 F HA 0.244 4.771 4.527 0.000 0.000 0.362 184 F C -0.047 175.843 175.800 0.150 0.000 1.129 184 F CA -0.444 57.628 58.000 0.119 0.000 1.154 184 F CB 0.344 39.390 39.000 0.078 0.000 1.205 184 F HN 0.358 nan 8.300 nan 0.000 0.513 185 Y N 2.898 123.314 120.300 0.193 0.000 2.320 185 Y HA 0.407 4.957 4.550 0.000 0.000 0.334 185 Y C 0.040 176.098 175.900 0.264 0.000 1.055 185 Y CA -0.714 57.491 58.100 0.175 0.000 1.143 185 Y CB 0.961 39.472 38.460 0.085 0.000 1.193 185 Y HN 0.425 nan 8.280 nan 0.000 0.477 186 T N 7.352 121.517 114.554 -0.649 0.000 2.767 186 T HA 0.103 4.453 4.350 0.000 0.000 0.288 186 T C -0.989 173.290 174.700 -0.702 0.000 0.963 186 T CA -0.187 61.654 62.100 -0.431 0.000 1.019 186 T CB -0.138 68.598 68.868 -0.219 0.000 0.923 186 T HN 0.560 nan 8.240 nan 0.000 0.468 187 Y N 2.382 122.553 120.300 -0.214 0.000 2.811 187 Y HA 0.246 4.796 4.550 0.000 0.000 0.334 187 Y C 1.484 177.372 175.900 -0.020 0.000 1.247 187 Y CA 1.658 59.780 58.100 0.037 0.000 1.526 187 Y CB 0.037 38.630 38.460 0.222 0.000 1.284 187 Y HN 0.975 nan 8.280 nan 0.000 0.586 188 G N 2.775 111.232 108.800 -0.572 0.000 2.179 188 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 188 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 188 G C 0.289 175.109 174.900 -0.133 0.000 0.977 188 G CA 0.525 45.435 45.100 -0.318 0.000 0.641 188 G HN 1.080 nan 8.290 nan 0.000 0.533 189 T N -1.577 112.899 114.554 -0.130 0.000 2.849 189 T HA 0.776 5.126 4.350 0.000 0.000 0.276 189 T C 0.913 175.663 174.700 0.083 0.000 0.971 189 T CA 0.445 62.515 62.100 -0.050 0.000 0.949 189 T CB 1.583 70.384 68.868 -0.113 0.000 1.093 189 T HN 1.796 nan 8.240 nan 0.000 0.545 190 A N 2.188 125.058 122.820 0.083 0.000 2.565 190 A HA 0.427 4.747 4.320 0.000 0.000 0.237 190 A C -1.967 175.737 177.584 0.201 0.000 1.053 190 A CA -1.029 51.066 52.037 0.097 0.000 0.755 190 A CB -1.250 17.790 19.000 0.066 0.000 0.980 190 A HN 0.757 nan 8.150 nan 0.000 0.506 191 P HA 0.121 nan 4.420 nan 0.000 0.261 191 P C 0.135 177.486 177.300 0.085 0.000 1.165 191 P CA 0.808 63.914 63.100 0.010 0.000 0.759 191 P CB 0.183 31.840 31.700 -0.073 0.000 0.772 192 A N 4.115 126.973 122.820 0.063 0.000 2.483 192 A HA 0.340 4.660 4.320 0.000 0.000 0.238 192 A C 0.496 178.254 177.584 0.290 0.000 1.070 192 A CA 0.209 52.377 52.037 0.220 0.000 0.770 192 A CB -0.109 18.994 19.000 0.172 0.000 1.008 192 A HN 0.657 nan 8.150 nan 0.000 0.497 193 R N 0.821 121.470 120.500 0.248 0.000 2.535 193 R HA 0.562 4.902 4.340 0.000 0.000 0.274 193 R C -1.694 174.719 176.300 0.189 0.000 1.090 193 R CA -0.517 55.704 56.100 0.202 0.000 0.930 193 R CB 1.142 31.498 30.300 0.093 0.000 1.223 193 R HN 0.936 nan 8.270 nan 0.000 0.441 194 I N -0.654 120.036 120.570 0.200 0.000 2.969 194 I HA 0.619 4.789 4.170 0.000 0.000 0.307 194 I C -0.815 175.363 176.117 0.102 0.000 1.149 194 I CA -0.571 60.819 61.300 0.151 0.000 1.008 194 I CB 2.594 40.697 38.000 0.173 0.000 1.232 194 I HN 0.326 nan 8.210 nan 0.000 0.435 195 S N 1.809 117.561 115.700 0.087 0.000 2.593 195 S HA 0.854 5.324 4.470 0.000 0.000 0.297 195 S C -0.745 173.898 174.600 0.071 0.000 1.112 195 S CA -0.667 57.578 58.200 0.075 0.000 1.043 195 S CB 2.015 65.265 63.200 0.084 0.000 1.054 195 S HN 0.535 nan 8.310 nan 0.000 0.516 196 V N 3.734 123.689 119.914 0.067 0.000 2.709 196 V HA 0.485 4.605 4.120 0.000 0.000 0.308 196 V C -2.243 173.901 176.094 0.083 0.000 1.062 196 V CA -1.996 60.335 62.300 0.051 0.000 0.901 196 V CB 2.278 34.097 31.823 -0.006 0.000 1.003 196 V HN 0.659 nan 8.190 nan 0.000 0.425 197 P HA 0.083 nan 4.420 nan 0.000 0.275 197 P C -0.914 176.438 177.300 0.087 0.000 1.270 197 P CA -0.278 62.882 63.100 0.099 0.000 0.791 197 P CB 0.336 32.082 31.700 0.076 0.000 1.089 198 Y N 1.252 121.551 120.300 -0.002 0.000 2.697 198 Y HA 0.155 4.705 4.550 0.000 0.000 0.349 198 Y C 0.923 176.779 175.900 -0.073 0.000 1.120 198 Y CA -0.160 57.874 58.100 -0.109 0.000 1.468 198 Y CB -0.426 37.919 38.460 -0.190 0.000 1.182 198 Y HN 0.082 nan 8.280 nan 0.000 0.525 199 V N 3.821 123.394 119.914 -0.568 0.000 3.444 199 V HA 0.453 4.573 4.120 0.000 0.000 0.308 199 V C 1.050 176.893 176.094 -0.418 0.000 1.371 199 V CA 0.117 62.196 62.300 -0.368 0.000 1.141 199 V CB -0.858 30.918 31.823 -0.078 0.000 1.037 199 V HN 0.880 nan 8.190 nan 0.000 0.433 200 G N 1.150 109.332 108.800 -1.030 0.000 2.544 200 G HA2 0.359 4.319 3.960 0.000 0.000 0.242 200 G HA3 0.359 4.319 3.960 0.000 0.000 0.242 200 G C 0.716 175.509 174.900 -0.178 0.000 1.247 200 G CA 0.068 44.922 45.100 -0.410 0.000 0.840 200 G HN 0.726 nan 8.290 nan 0.000 0.578 201 I N -1.223 119.332 120.570 -0.023 0.000 3.684 201 I HA 0.231 4.401 4.170 0.000 0.000 0.304 201 I C 0.674 176.791 176.117 0.001 0.000 1.278 201 I CA -0.109 61.179 61.300 -0.019 0.000 1.272 201 I CB -0.036 37.945 38.000 -0.031 0.000 1.029 201 I HN 0.122 nan 8.210 nan 0.000 0.458 202 S N 1.087 116.808 115.700 0.036 0.000 2.747 202 S HA 0.328 4.798 4.470 0.000 0.000 0.300 202 S C 0.451 175.082 174.600 0.052 0.000 1.121 202 S CA -0.580 57.635 58.200 0.025 0.000 0.995 202 S CB 1.564 64.778 63.200 0.024 0.000 1.113 202 S HN 0.265 nan 8.310 nan 0.000 0.547 203 N N 0.654 119.312 118.700 -0.070 0.000 2.494 203 N HA 0.323 5.063 4.740 0.000 0.000 0.182 203 N C -0.102 175.202 175.510 -0.344 0.000 1.076 203 N CA 0.395 53.349 53.050 -0.161 0.000 0.908 203 N CB 0.171 38.519 38.487 -0.233 0.000 0.967 203 N HN 0.572 nan 8.380 nan 0.000 0.449 204 A N -0.628 122.040 122.820 -0.254 0.000 2.606 204 A HA 0.498 4.818 4.320 0.000 0.000 0.293 204 A C -1.603 176.020 177.584 0.065 0.000 1.082 204 A CA -0.720 51.148 52.037 -0.280 0.000 0.685 204 A CB 0.567 19.338 19.000 -0.382 0.000 1.284 204 A HN 0.032 nan 8.150 nan 0.000 0.408 205 Y N 1.156 121.624 120.300 0.280 0.000 2.544 205 Y HA 0.266 4.816 4.550 0.000 0.000 0.330 205 Y C 1.032 177.136 175.900 0.341 0.000 1.136 205 Y CA 0.122 58.418 58.100 0.327 0.000 1.417 205 Y CB 0.687 39.350 38.460 0.340 0.000 1.229 205 Y HN 0.457 nan 8.280 nan 0.000 0.532 206 S N 3.871 119.884 115.700 0.521 0.000 2.400 206 S HA 0.104 4.574 4.470 0.000 0.000 0.295 206 S C 0.765 175.609 174.600 0.408 0.000 1.113 206 S CA -0.589 57.893 58.200 0.470 0.000 1.064 206 S CB -0.227 63.222 63.200 0.415 0.000 0.990 206 S HN 0.742 nan 8.310 nan 0.000 0.502 207 H N 1.820 121.057 119.070 0.279 0.000 2.491 207 H HA 0.054 4.610 4.556 0.000 0.000 0.290 207 H C -0.538 174.551 175.328 -0.397 0.000 1.050 207 H CA 0.626 56.712 56.048 0.064 0.000 1.309 207 H CB 0.176 30.026 29.762 0.147 0.000 1.392 207 H HN 0.422 nan 8.280 nan 0.000 0.554 208 F N -0.356 119.714 119.950 0.201 0.000 2.561 208 F HA 0.190 4.717 4.527 0.000 0.000 0.313 208 F C -0.954 174.927 175.800 0.135 0.000 1.126 208 F CA -1.217 56.852 58.000 0.114 0.000 0.918 208 F CB 1.471 40.498 39.000 0.045 0.000 1.199 208 F HN -0.100 nan 8.300 nan 0.000 0.444 209 Y N 3.063 123.407 120.300 0.073 0.000 2.686 209 Y HA 0.346 4.896 4.550 0.000 0.000 0.331 209 Y C -0.291 175.531 175.900 -0.130 0.000 0.996 209 Y CA -1.481 56.619 58.100 -0.001 0.000 1.293 209 Y CB 0.553 38.984 38.460 -0.047 0.000 1.092 209 Y HN 0.571 nan 8.280 nan 0.000 0.524 210 D N 3.900 124.090 120.400 -0.349 0.000 2.541 210 D HA 0.433 5.073 4.640 0.000 0.000 0.231 210 D C 0.171 176.106 176.300 -0.609 0.000 1.163 210 D CA 1.059 54.822 54.000 -0.395 0.000 1.077 210 D CB -0.375 40.364 40.800 -0.101 0.000 1.110 210 D HN 0.844 nan 8.370 nan 0.000 0.499 211 G N 0.491 108.681 108.800 -1.018 0.000 2.428 211 G HA2 0.434 4.394 3.960 0.000 0.000 0.304 211 G HA3 0.434 4.394 3.960 0.000 0.000 0.304 211 G C -1.504 172.983 174.900 -0.689 0.000 1.303 211 G CA -0.860 43.765 45.100 -0.792 0.000 0.825 211 G HN 0.133 nan 8.290 nan 0.000 0.484 212 F N -0.177 119.780 119.950 0.012 0.000 2.598 212 F HA 0.565 5.092 4.527 0.000 0.000 0.327 212 F C 1.545 177.494 175.800 0.249 0.000 1.057 212 F CA -0.058 58.042 58.000 0.168 0.000 0.957 212 F CB 2.511 41.580 39.000 0.115 0.000 1.278 212 F HN 0.484 nan 8.300 nan 0.000 0.484 213 S N -0.706 115.208 115.700 0.356 0.000 2.548 213 S HA 0.258 4.728 4.470 0.000 0.000 0.215 213 S C 0.048 174.743 174.600 0.158 0.000 0.976 213 S CA 0.028 58.346 58.200 0.197 0.000 0.908 213 S CB -0.379 62.872 63.200 0.084 0.000 0.781 213 S HN 0.549 nan 8.310 nan 0.000 0.519 214 K N 0.993 121.503 120.400 0.184 0.000 2.422 214 K HA 0.579 4.899 4.320 0.000 0.000 0.251 214 K C -1.548 175.083 176.600 0.051 0.000 0.933 214 K CA -0.845 55.498 56.287 0.093 0.000 0.798 214 K CB 2.574 35.105 32.500 0.052 0.000 1.238 214 K HN -0.044 nan 8.250 nan 0.000 0.428 215 V N 3.474 123.401 119.914 0.022 0.000 2.432 215 V HA 0.193 4.313 4.120 0.000 0.000 0.271 215 V C -2.122 173.945 176.094 -0.046 0.000 1.046 215 V CA -1.787 60.501 62.300 -0.019 0.000 0.945 215 V CB 0.576 32.398 31.823 -0.001 0.000 0.992 215 V HN 0.638 nan 8.190 nan 0.000 0.471 216 P HA 0.303 nan 4.420 nan 0.000 0.276 216 P C -0.627 176.642 177.300 -0.051 0.000 1.264 216 P CA -0.056 62.999 63.100 -0.075 0.000 0.769 216 P CB 0.500 32.135 31.700 -0.108 0.000 0.840 217 L N 3.745 124.948 121.223 -0.034 0.000 2.334 217 L HA 0.276 4.616 4.340 0.000 0.000 0.277 217 L C 1.766 178.621 176.870 -0.024 0.000 1.075 217 L CA -0.590 54.235 54.840 -0.025 0.000 0.804 217 L CB 0.823 42.873 42.059 -0.016 0.000 1.174 217 L HN 0.285 nan 8.230 nan 0.000 0.438 218 K N 0.435 120.822 120.400 -0.021 0.000 2.103 218 K HA -0.177 4.143 4.320 0.000 0.000 0.207 218 K C 1.246 177.837 176.600 -0.015 0.000 1.048 218 K CA 1.316 57.592 56.287 -0.018 0.000 0.930 218 K CB -0.022 32.469 32.500 -0.015 0.000 0.716 218 K HN 0.590 nan 8.250 nan 0.000 0.444 219 D N 0.929 121.322 120.400 -0.012 0.000 2.378 219 D HA -0.093 4.547 4.640 0.000 0.000 0.227 219 D C 0.046 176.340 176.300 -0.010 0.000 1.012 219 D CA 0.396 54.390 54.000 -0.010 0.000 0.905 219 D CB 0.365 41.160 40.800 -0.008 0.000 0.895 219 D HN 0.224 nan 8.370 nan 0.000 0.532 220 Q N 0.418 120.211 119.800 -0.012 0.000 2.387 220 Q HA 0.266 4.606 4.340 0.000 0.000 0.273 220 Q C -0.607 175.385 176.000 -0.013 0.000 1.089 220 Q CA -0.679 55.117 55.803 -0.012 0.000 0.824 220 Q CB 1.975 30.706 28.738 -0.012 0.000 1.367 220 Q HN 0.040 nan 8.270 nan 0.000 0.443 221 S N 1.168 116.862 115.700 -0.011 0.000 2.584 221 S HA 0.273 4.743 4.470 0.000 0.000 0.270 221 S C 1.164 175.755 174.600 -0.015 0.000 1.346 221 S CA 0.121 58.314 58.200 -0.012 0.000 1.018 221 S CB 1.080 64.275 63.200 -0.008 0.000 0.899 221 S HN 0.778 nan 8.310 nan 0.000 0.542 222 A N 2.785 125.595 122.820 -0.017 0.000 1.917 222 A HA 0.019 4.339 4.320 0.000 0.000 0.219 222 A C 2.454 180.028 177.584 -0.017 0.000 1.182 222 A CA 2.160 54.184 52.037 -0.021 0.000 0.633 222 A CB -1.754 17.235 19.000 -0.019 0.000 0.819 222 A HN 1.450 nan 8.150 nan 0.000 0.448 223 A N -0.964 121.851 122.820 -0.009 0.000 1.902 223 A HA -0.045 4.275 4.320 0.000 0.000 0.217 223 A C 2.043 179.625 177.584 -0.003 0.000 1.181 223 A CA 1.776 53.811 52.037 -0.003 0.000 0.623 223 A CB -0.546 18.453 19.000 -0.001 0.000 0.818 223 A HN 0.440 nan 8.150 nan 0.000 0.443 224 L N -0.394 120.825 121.223 -0.006 0.000 2.141 224 L HA -0.012 4.328 4.340 0.000 0.000 0.209 224 L C 2.380 179.245 176.870 -0.008 0.000 1.094 224 L CA 1.818 56.654 54.840 -0.006 0.000 0.763 224 L CB -0.838 41.217 42.059 -0.007 0.000 0.908 224 L HN 0.392 nan 8.230 nan 0.000 0.437 225 G N -2.315 106.475 108.800 -0.016 0.000 3.042 225 G HA2 -0.069 3.891 3.960 0.000 0.000 0.212 225 G HA3 -0.069 3.891 3.960 0.000 0.000 0.212 225 G C 0.199 175.080 174.900 -0.031 0.000 1.166 225 G CA -0.180 44.905 45.100 -0.026 0.000 0.767 225 G HN 0.238 nan 8.290 nan 0.000 0.546 226 D N 0.824 121.216 120.400 -0.014 0.000 2.264 226 D HA 0.536 5.176 4.640 0.000 0.000 0.249 226 D C 0.192 176.522 176.300 0.050 0.000 1.070 226 D CA 0.080 54.081 54.000 0.001 0.000 0.912 226 D CB 1.480 42.285 40.800 0.009 0.000 1.193 226 D HN 0.214 nan 8.370 nan 0.000 0.427 227 S N 1.353 117.122 115.700 0.115 0.000 2.587 227 S HA 0.434 4.904 4.470 0.000 0.000 0.269 227 S C -0.803 173.984 174.600 0.312 0.000 1.154 227 S CA -1.048 57.264 58.200 0.187 0.000 0.824 227 S CB 0.316 63.640 63.200 0.207 0.000 1.118 227 S HN 0.350 nan 8.310 nan 0.000 0.462 228 L N 2.197 123.550 121.223 0.217 0.000 2.416 228 L HA 0.284 4.624 4.340 0.000 0.000 0.272 228 L C -0.120 176.821 176.870 0.119 0.000 1.161 228 L CA -0.653 54.299 54.840 0.187 0.000 0.845 228 L CB 0.135 42.235 42.059 0.070 0.000 1.119 228 L HN 0.808 nan 8.230 nan 0.000 0.464 229 Y N 2.416 122.671 120.300 -0.076 0.000 2.569 229 Y HA 0.293 4.843 4.550 0.000 0.000 0.332 229 Y C 1.099 176.812 175.900 -0.312 0.000 1.120 229 Y CA 0.677 58.478 58.100 -0.498 0.000 1.416 229 Y CB 0.483 38.766 38.460 -0.295 0.000 1.210 229 Y HN 0.781 nan 8.280 nan 0.000 0.528 230 G N 3.367 111.554 108.800 -1.022 0.000 2.176 230 G HA2 -0.201 3.759 3.960 0.000 0.000 0.253 230 G HA3 -0.201 3.759 3.960 0.000 0.000 0.253 230 G C 0.038 174.870 174.900 -0.114 0.000 0.979 230 G CA -0.043 44.668 45.100 -0.649 0.000 0.641 230 G HN 1.291 nan 8.290 nan 0.000 0.530 231 A N -0.037 122.730 122.820 -0.089 0.000 2.289 231 A HA 0.965 5.285 4.320 0.000 0.000 0.298 231 A C 0.905 178.453 177.584 -0.060 0.000 1.208 231 A CA 0.810 52.811 52.037 -0.059 0.000 0.845 231 A CB 1.114 20.073 19.000 -0.068 0.000 1.125 231 A HN 1.694 nan 8.150 nan 0.000 0.517 232 A N 1.872 124.542 122.820 -0.250 0.000 3.280 232 A HA 0.518 4.838 4.320 0.000 0.000 0.203 232 A C 0.955 178.392 177.584 -0.246 0.000 2.143 232 A CA 0.665 52.467 52.037 -0.391 0.000 1.168 232 A CB -0.813 17.779 19.000 -0.681 0.000 1.267 232 A HN 1.235 nan 8.150 nan 0.000 0.436 233 S N 0.948 116.487 115.700 -0.270 0.000 2.414 233 S HA 0.353 4.823 4.470 0.000 0.000 0.290 233 S C 0.967 175.435 174.600 -0.220 0.000 1.160 233 S CA -0.362 57.703 58.200 -0.225 0.000 1.069 233 S CB 0.469 63.517 63.200 -0.254 0.000 1.012 233 S HN 0.428 nan 8.310 nan 0.000 0.510 234 L N 1.314 122.442 121.223 -0.158 0.000 2.082 234 L HA -0.226 4.114 4.340 0.000 0.000 0.223 234 L C 1.330 178.098 176.870 -0.171 0.000 1.086 234 L CA 1.365 56.121 54.840 -0.140 0.000 0.793 234 L CB -0.312 41.689 42.059 -0.097 0.000 0.896 234 L HN 0.625 nan 8.230 nan 0.000 0.441 235 N N -0.264 118.324 118.700 -0.186 0.000 2.898 235 N HA 0.037 4.777 4.740 0.000 0.000 0.245 235 N C 0.334 175.664 175.510 -0.300 0.000 1.185 235 N CA -0.124 52.802 53.050 -0.207 0.000 0.879 235 N CB 0.571 38.967 38.487 -0.151 0.000 1.157 235 N HN 0.022 nan 8.380 nan 0.000 0.503 236 D N 1.180 121.309 120.400 -0.452 0.000 2.103 236 D HA -0.154 4.486 4.640 0.000 0.000 0.190 236 D C 0.398 176.073 176.300 -1.042 0.000 0.997 236 D CA 1.684 55.172 54.000 -0.852 0.000 0.833 236 D CB 0.217 40.340 40.800 -1.128 0.000 0.961 236 D HN 0.481 nan 8.370 nan 0.000 0.447 237 F N -1.067 118.819 119.950 -0.107 0.000 2.729 237 F HA 0.406 4.933 4.527 0.000 0.000 0.315 237 F C 1.268 177.097 175.800 0.048 0.000 1.102 237 F CA 0.231 58.205 58.000 -0.043 0.000 1.204 237 F CB 0.785 39.726 39.000 -0.099 0.000 1.052 237 F HN 0.090 nan 8.300 nan 0.000 0.551 238 G N 1.333 110.163 108.800 0.051 0.000 2.632 238 G HA2 -0.215 3.745 3.960 0.000 0.000 0.224 238 G HA3 -0.215 3.745 3.960 0.000 0.000 0.224 238 G C -0.816 174.106 174.900 0.036 0.000 1.341 238 G CA -0.595 44.529 45.100 0.039 0.000 0.880 238 G HN 0.120 nan 8.290 nan 0.000 0.566 239 I N 0.048 120.655 120.570 0.060 0.000 2.646 239 I HA 0.535 4.705 4.170 0.000 0.000 0.299 239 I C 0.221 176.459 176.117 0.202 0.000 1.036 239 I CA -0.862 60.467 61.300 0.049 0.000 1.074 239 I CB 1.923 39.919 38.000 -0.007 0.000 1.258 239 I HN 0.461 nan 8.210 nan 0.000 0.430 240 L N 4.894 126.269 121.223 0.254 0.000 2.295 240 L HA 0.710 5.050 4.340 0.000 0.000 0.285 240 L C -0.126 176.908 176.870 0.274 0.000 1.035 240 L CA -0.557 54.477 54.840 0.323 0.000 0.806 240 L CB 1.572 43.907 42.059 0.461 0.000 1.214 240 L HN 0.638 nan 8.230 nan 0.000 0.426 241 A N 4.177 127.121 122.820 0.207 0.000 2.318 241 A HA 0.772 5.092 4.320 0.000 0.000 0.317 241 A C -0.771 177.071 177.584 0.430 0.000 1.159 241 A CA -0.461 51.745 52.037 0.282 0.000 0.799 241 A CB 1.501 20.528 19.000 0.045 0.000 1.194 241 A HN 0.412 nan 8.150 nan 0.000 0.479 242 V N 3.276 123.493 119.914 0.504 0.000 2.604 242 V HA 0.766 4.886 4.120 0.000 0.000 0.305 242 V C 0.037 176.361 176.094 0.382 0.000 1.043 242 V CA -0.630 61.907 62.300 0.395 0.000 0.888 242 V CB 1.726 33.697 31.823 0.246 0.000 0.995 242 V HN 1.128 nan 8.190 nan 0.000 0.429 243 R N 2.319 122.890 120.500 0.118 0.000 2.774 243 R HA 0.821 5.161 4.340 0.000 0.000 0.272 243 R C -1.881 174.369 176.300 -0.084 0.000 1.000 243 R CA -0.858 55.202 56.100 -0.067 0.000 0.906 243 R CB 1.936 31.889 30.300 -0.577 0.000 1.227 243 R HN 0.302 nan 8.270 nan 0.000 0.468 244 V N 2.841 122.655 119.914 -0.166 0.000 2.455 244 V HA 0.045 4.165 4.120 0.000 0.000 0.273 244 V C 1.212 177.161 176.094 -0.242 0.000 1.045 244 V CA -0.304 61.788 62.300 -0.347 0.000 0.976 244 V CB 1.411 32.981 31.823 -0.421 0.000 0.993 244 V HN 0.731 nan 8.190 nan 0.000 0.475 245 V N 4.268 124.089 119.914 -0.155 0.000 2.667 245 V HA -0.080 4.040 4.120 0.000 0.000 0.252 245 V C 1.054 177.180 176.094 0.054 0.000 1.065 245 V CA 0.679 62.997 62.300 0.029 0.000 1.083 245 V CB -0.782 31.100 31.823 0.098 0.000 0.692 245 V HN 0.938 nan 8.190 nan 0.000 0.468 246 N N 1.353 119.988 118.700 -0.109 0.000 2.407 246 N HA 0.033 4.773 4.740 0.000 0.000 0.250 246 N C -0.205 175.208 175.510 -0.162 0.000 1.236 246 N CA 0.231 53.214 53.050 -0.112 0.000 0.879 246 N CB 0.020 38.404 38.487 -0.171 0.000 1.088 246 N HN 0.243 nan 8.380 nan 0.000 0.450 247 D N 0.659 121.036 120.400 -0.038 0.000 2.354 247 D HA 0.005 4.645 4.640 0.000 0.000 0.238 247 D C 0.043 176.237 176.300 -0.178 0.000 1.250 247 D CA 0.152 54.135 54.000 -0.029 0.000 0.911 247 D CB 0.173 41.048 40.800 0.125 0.000 1.163 247 D HN 0.437 nan 8.370 nan 0.000 0.456 248 H N 0.150 119.122 119.070 -0.162 0.000 3.115 248 H HA 0.057 4.613 4.556 0.000 0.000 0.324 248 H C 0.285 175.558 175.328 -0.092 0.000 1.007 248 H CA 0.640 56.591 56.048 -0.161 0.000 1.385 248 H CB 0.150 29.851 29.762 -0.102 0.000 1.351 248 H HN 0.208 nan 8.280 nan 0.000 0.592 249 N N 2.572 121.282 118.700 0.016 0.000 2.269 249 N HA 0.242 4.982 4.740 0.000 0.000 0.304 249 N C -2.018 173.505 175.510 0.021 0.000 1.072 249 N CA -2.015 51.041 53.050 0.011 0.000 0.802 249 N CB 1.808 40.284 38.487 -0.019 0.000 1.348 249 N HN 0.155 nan 8.380 nan 0.000 0.484 250 P HA -0.110 nan 4.420 nan 0.000 0.216 250 P C -0.408 176.891 177.300 -0.002 0.000 1.157 250 P CA 1.382 64.484 63.100 0.003 0.000 0.880 250 P CB 0.055 31.751 31.700 -0.007 0.000 0.791 251 T N 1.249 115.804 114.554 0.002 0.000 2.749 251 T HA 0.135 4.485 4.350 0.000 0.000 0.295 251 T C 0.140 174.882 174.700 0.070 0.000 0.936 251 T CA -0.483 61.628 62.100 0.019 0.000 1.060 251 T CB 0.403 69.270 68.868 -0.002 0.000 0.904 251 T HN -0.037 nan 8.240 nan 0.000 0.500 252 K N 3.272 123.710 120.400 0.063 0.000 2.368 252 K HA 0.342 4.662 4.320 0.000 0.000 0.282 252 K C -0.895 175.753 176.600 0.081 0.000 1.035 252 K CA -0.333 55.981 56.287 0.046 0.000 0.973 252 K CB 0.412 32.926 32.500 0.025 0.000 0.957 252 K HN 0.312 nan 8.250 nan 0.000 0.474 253 V N 3.584 123.488 119.914 -0.017 0.000 2.555 253 V HA 0.274 4.394 4.120 0.000 0.000 0.302 253 V C -0.374 175.661 176.094 -0.098 0.000 1.038 253 V CA -0.715 61.520 62.300 -0.109 0.000 0.887 253 V CB 2.080 33.762 31.823 -0.235 0.000 0.991 253 V HN 0.865 nan 8.190 nan 0.000 0.434 254 T N 3.338 117.840 114.554 -0.086 0.000 2.823 254 T HA 0.601 4.951 4.350 0.000 0.000 0.279 254 T C -0.318 174.364 174.700 -0.029 0.000 0.998 254 T CA -0.400 61.674 62.100 -0.044 0.000 0.994 254 T CB 1.470 70.326 68.868 -0.020 0.000 0.960 254 T HN 0.684 nan 8.240 nan 0.000 0.448 255 S N 2.361 118.079 115.700 0.030 0.000 2.568 255 S HA 0.617 5.087 4.470 0.000 0.000 0.293 255 S C -0.725 173.907 174.600 0.054 0.000 1.089 255 S CA -1.070 57.178 58.200 0.080 0.000 0.945 255 S CB 1.814 65.168 63.200 0.258 0.000 1.077 255 S HN 0.506 nan 8.310 nan 0.000 0.485 256 K N 1.162 121.575 120.400 0.022 0.000 2.345 256 K HA 0.565 4.885 4.320 0.000 0.000 0.255 256 K C -1.501 175.062 176.600 -0.062 0.000 0.934 256 K CA -0.563 55.714 56.287 -0.017 0.000 0.801 256 K CB 1.389 33.875 32.500 -0.023 0.000 1.137 256 K HN 0.369 nan 8.250 nan 0.000 0.424 257 I N 3.282 123.806 120.570 -0.077 0.000 2.328 257 I HA 0.273 4.443 4.170 0.000 0.000 0.287 257 I C -0.125 175.922 176.117 -0.117 0.000 1.012 257 I CA -0.311 60.929 61.300 -0.100 0.000 1.195 257 I CB 1.202 39.163 38.000 -0.066 0.000 1.350 257 I HN 0.276 nan 8.210 nan 0.000 0.464 258 R N 4.821 125.254 120.500 -0.112 0.000 2.221 258 R HA 0.574 4.914 4.340 0.000 0.000 0.327 258 R C -0.906 175.191 176.300 -0.338 0.000 1.033 258 R CA -0.631 55.331 56.100 -0.230 0.000 0.887 258 R CB 1.291 31.528 30.300 -0.105 0.000 1.057 258 R HN 0.328 nan 8.270 nan 0.000 0.455 259 V N 5.159 124.731 119.914 -0.571 0.000 2.407 259 V HA 0.236 4.356 4.120 0.000 0.000 0.278 259 V C -0.716 174.866 176.094 -0.855 0.000 1.037 259 V CA -0.575 61.347 62.300 -0.629 0.000 0.900 259 V CB 0.678 32.173 31.823 -0.547 0.000 0.983 259 V HN 0.576 nan 8.190 nan 0.000 0.459 260 Y N 4.681 124.743 120.300 -0.397 0.000 2.335 260 Y HA 0.592 5.142 4.550 0.000 0.000 0.338 260 Y C -0.033 175.706 175.900 -0.269 0.000 0.977 260 Y CA -0.579 57.352 58.100 -0.282 0.000 1.114 260 Y CB 1.705 40.021 38.460 -0.241 0.000 1.182 260 Y HN 0.484 nan 8.280 nan 0.000 0.463 261 L N 4.952 126.119 121.223 -0.093 0.000 2.296 261 L HA 0.545 4.885 4.340 0.000 0.000 0.286 261 L C -0.837 175.977 176.870 -0.093 0.000 1.023 261 L CA -0.713 54.071 54.840 -0.094 0.000 0.812 261 L CB 1.039 43.054 42.059 -0.073 0.000 1.223 261 L HN 0.616 nan 8.230 nan 0.000 0.421 262 K N 6.938 127.273 120.400 -0.108 0.000 2.413 262 K HA 0.547 4.867 4.320 0.000 0.000 0.257 262 K C -2.630 173.852 176.600 -0.197 0.000 0.946 262 K CA -1.885 54.321 56.287 -0.134 0.000 0.823 262 K CB 1.909 34.349 32.500 -0.101 0.000 1.109 262 K HN 0.221 nan 8.250 nan 0.000 0.427 263 P HA 0.157 nan 4.420 nan 0.000 0.277 263 P C -1.352 175.806 177.300 -0.238 0.000 1.354 263 P CA -0.267 62.520 63.100 -0.521 0.000 0.891 263 P CB 0.505 31.480 31.700 -1.210 0.000 1.058 264 K N 1.602 121.916 120.400 -0.142 0.000 2.087 264 K HA 0.286 4.606 4.320 0.000 0.000 0.255 264 K C 0.183 176.694 176.600 -0.148 0.000 0.988 264 K CA -0.732 55.390 56.287 -0.275 0.000 0.915 264 K CB 0.095 32.219 32.500 -0.626 0.000 1.043 264 K HN 0.497 nan 8.250 nan 0.000 0.457 265 H N -0.564 118.544 119.070 0.064 0.000 2.677 265 H HA -0.203 4.353 4.556 0.000 0.000 0.321 265 H C -0.526 174.844 175.328 0.070 0.000 1.171 265 H CA -0.014 56.070 56.048 0.059 0.000 1.139 265 H CB -1.482 28.319 29.762 0.066 0.000 1.515 265 H HN 0.435 nan 8.280 nan 0.000 0.423 266 I N 0.844 121.484 120.570 0.115 0.000 2.428 266 I HA 0.368 4.538 4.170 0.000 0.000 0.296 266 I C 0.162 176.249 176.117 -0.049 0.000 0.985 266 I CA -0.636 60.707 61.300 0.072 0.000 1.260 266 I CB 0.621 38.604 38.000 -0.027 0.000 1.389 266 I HN 0.257 nan 8.210 nan 0.000 0.484 267 R N 6.213 126.646 120.500 -0.113 0.000 2.686 267 R HA 0.691 5.031 4.340 0.000 0.000 0.286 267 R C -1.447 174.544 176.300 -0.514 0.000 0.969 267 R CA -0.782 55.077 56.100 -0.402 0.000 0.898 267 R CB 2.341 32.323 30.300 -0.530 0.000 1.183 267 R HN 0.511 nan 8.270 nan 0.000 0.456 268 V N -1.503 117.966 119.914 -0.742 0.000 2.876 268 V HA 0.704 4.824 4.120 0.000 0.000 0.312 268 V C -1.031 174.772 176.094 -0.486 0.000 1.085 268 V CA -0.980 61.019 62.300 -0.501 0.000 0.945 268 V CB 2.401 33.737 31.823 -0.810 0.000 1.017 268 V HN 0.691 nan 8.190 nan 0.000 0.428 269 W N 0.237 121.606 121.300 0.115 0.000 2.864 269 W HA 0.567 5.227 4.660 0.000 0.000 0.343 269 W C -0.593 176.126 176.519 0.333 0.000 1.109 269 W CA -0.741 56.738 57.345 0.224 0.000 1.192 269 W CB 1.906 31.517 29.460 0.252 0.000 1.426 269 W HN 1.138 nan 8.180 nan 0.000 0.529 270 C N 2.539 122.148 119.300 0.515 0.000 2.091 270 C HA -0.168 4.292 4.460 0.000 0.000 0.237 270 C C -1.932 173.243 174.990 0.309 0.000 0.957 270 C CA -1.268 57.961 59.018 0.353 0.000 2.999 270 C CB -2.481 25.430 27.740 0.285 0.000 1.741 270 C HN 0.138 nan 8.230 nan 0.000 0.308 271 P HA 0.404 nan 4.420 nan 0.000 0.269 271 P C 0.094 177.402 177.300 0.014 0.000 1.209 271 P CA 0.639 63.818 63.100 0.131 0.000 0.776 271 P CB 0.585 32.356 31.700 0.117 0.000 0.876 272 R N 2.030 122.482 120.500 -0.079 0.000 2.744 272 R HA 0.495 4.835 4.340 0.000 0.000 0.279 272 R C -2.468 173.733 176.300 -0.165 0.000 0.977 272 R CA -2.192 53.833 56.100 -0.125 0.000 0.906 272 R CB 1.165 31.356 30.300 -0.181 0.000 1.197 272 R HN 0.324 nan 8.270 nan 0.000 0.463 273 P HA 0.052 nan 4.420 nan 0.000 0.265 273 P C -2.370 174.743 177.300 -0.312 0.000 1.193 273 P CA -0.880 62.106 63.100 -0.191 0.000 0.765 273 P CB -0.192 31.432 31.700 -0.126 0.000 0.823 274 P HA 0.199 nan 4.420 nan 0.000 0.274 274 P C -0.136 176.989 177.300 -0.291 0.000 1.246 274 P CA -0.472 62.246 63.100 -0.637 0.000 0.795 274 P CB 0.462 31.663 31.700 -0.831 0.000 1.006 275 R N 1.217 121.589 120.500 -0.213 0.000 2.473 275 R HA 0.226 4.566 4.340 0.000 0.000 0.315 275 R C 0.860 177.040 176.300 -0.200 0.000 0.972 275 R CA 0.635 56.614 56.100 -0.202 0.000 1.047 275 R CB -0.857 29.218 30.300 -0.374 0.000 0.932 275 R HN 0.553 nan 8.270 nan 0.000 0.411 276 A N 4.246 126.973 122.820 -0.154 0.000 2.115 276 A HA 0.186 4.506 4.320 0.000 0.000 0.211 276 A C 0.158 177.672 177.584 -0.117 0.000 1.169 276 A CA 0.591 52.555 52.037 -0.121 0.000 0.787 276 A CB 0.173 19.114 19.000 -0.099 0.000 0.858 276 A HN 0.533 nan 8.150 nan 0.000 0.474 277 V N -3.734 116.104 119.914 -0.127 0.000 2.919 277 V HA 0.852 4.972 4.120 0.000 0.000 0.316 277 V C 0.310 176.331 176.094 -0.121 0.000 1.077 277 V CA -1.209 61.029 62.300 -0.103 0.000 0.977 277 V CB 0.802 32.568 31.823 -0.095 0.000 1.039 277 V HN 0.709 nan 8.190 nan 0.000 0.441 278 A N 2.077 124.858 122.820 -0.065 0.000 2.587 278 A HA 0.296 4.616 4.320 0.000 0.000 0.235 278 A C -0.233 177.371 177.584 0.033 0.000 1.044 278 A CA 0.284 52.305 52.037 -0.027 0.000 0.754 278 A CB -0.717 18.310 19.000 0.044 0.000 0.968 278 A HN 0.846 nan 8.150 nan 0.000 0.509 279 Y N 0.346 120.729 120.300 0.138 0.000 2.597 279 Y HA 0.196 4.746 4.550 0.000 0.000 0.336 279 Y C 0.154 176.195 175.900 0.234 0.000 1.216 279 Y CA 1.531 59.729 58.100 0.163 0.000 1.463 279 Y CB 0.269 38.797 38.460 0.114 0.000 1.303 279 Y HN 0.581 nan 8.280 nan 0.000 0.576 280 Y N 2.267 122.722 120.300 0.258 0.000 2.563 280 Y HA 0.527 5.077 4.550 0.000 0.000 0.351 280 Y C 0.054 176.024 175.900 0.117 0.000 1.087 280 Y CA -0.238 57.954 58.100 0.153 0.000 1.272 280 Y CB 0.495 39.034 38.460 0.131 0.000 1.095 280 Y HN 0.842 nan 8.280 nan 0.000 0.620 281 G N 4.901 113.612 108.800 -0.148 0.000 2.685 281 G HA2 -0.197 3.763 3.960 0.000 0.000 0.387 281 G HA3 -0.197 3.763 3.960 0.000 0.000 0.387 281 G C -2.232 172.609 174.900 -0.098 0.000 1.324 281 G CA -0.474 44.507 45.100 -0.199 0.000 0.878 281 G HN 0.322 nan 8.290 nan 0.000 0.527 282 P HA 0.199 nan 4.420 nan 0.000 0.231 282 P C 1.375 178.617 177.300 -0.098 0.000 1.168 282 P CA 1.738 64.757 63.100 -0.135 0.000 0.779 282 P CB 0.046 31.654 31.700 -0.153 0.000 0.844 283 G N 0.209 108.981 108.800 -0.048 0.000 2.543 283 G HA2 0.318 4.278 3.960 0.000 0.000 0.267 283 G HA3 0.318 4.278 3.960 0.000 0.000 0.267 283 G C 0.684 175.652 174.900 0.113 0.000 1.406 283 G CA -0.013 45.093 45.100 0.010 0.000 1.048 283 G HN 0.001 nan 8.290 nan 0.000 0.548 284 V N -1.886 118.126 119.914 0.163 0.000 3.633 284 V HA 0.185 4.305 4.120 0.000 0.000 0.283 284 V C -0.030 176.137 176.094 0.123 0.000 1.305 284 V CA -0.353 62.082 62.300 0.226 0.000 1.153 284 V CB -1.035 30.951 31.823 0.273 0.000 0.950 284 V HN 0.333 nan 8.190 nan 0.000 0.432 285 D N 2.256 122.702 120.400 0.076 0.000 2.449 285 D HA 0.205 4.845 4.640 0.000 0.000 0.236 285 D C -0.508 175.904 176.300 0.187 0.000 1.149 285 D CA 0.805 54.807 54.000 0.004 0.000 0.878 285 D CB 0.671 41.548 40.800 0.128 0.000 1.198 285 D HN 0.650 nan 8.370 nan 0.000 0.446 286 Y N -1.599 118.861 120.300 0.266 0.000 2.512 286 Y HA 0.474 5.024 4.550 0.000 0.000 0.348 286 Y C -0.125 175.675 175.900 -0.167 0.000 0.990 286 Y CA -1.509 56.653 58.100 0.103 0.000 1.033 286 Y CB 1.020 39.499 38.460 0.032 0.000 1.259 286 Y HN 0.068 nan 8.280 nan 0.000 0.461 287 K N 1.683 121.968 120.400 -0.192 0.000 2.172 287 K HA 0.176 4.496 4.320 0.000 0.000 0.276 287 K C -0.761 175.751 176.600 -0.146 0.000 1.013 287 K CA -0.675 55.347 56.287 -0.441 0.000 0.913 287 K CB 0.725 32.811 32.500 -0.691 0.000 1.055 287 K HN 0.850 nan 8.250 nan 0.000 0.461 288 D N 2.020 122.350 120.400 -0.116 0.000 2.488 288 D HA 0.078 4.718 4.640 0.000 0.000 0.238 288 D C 0.962 177.219 176.300 -0.071 0.000 1.138 288 D CA 1.980 55.941 54.000 -0.064 0.000 0.873 288 D CB 0.646 41.420 40.800 -0.044 0.000 1.183 288 D HN 0.773 nan 8.370 nan 0.000 0.458 289 G N 2.285 111.049 108.800 -0.061 0.000 2.213 289 G HA2 -0.288 3.672 3.960 0.000 0.000 0.236 289 G HA3 -0.288 3.672 3.960 0.000 0.000 0.236 289 G C 0.897 175.764 174.900 -0.055 0.000 0.991 289 G CA 0.797 45.866 45.100 -0.053 0.000 0.629 289 G HN 0.771 nan 8.290 nan 0.000 0.517 290 T N -0.901 113.613 114.554 -0.067 0.000 3.092 290 T HA 0.532 4.882 4.350 0.000 0.000 0.258 290 T C 1.732 176.381 174.700 -0.086 0.000 1.031 290 T CA 0.485 62.548 62.100 -0.061 0.000 0.925 290 T CB -0.029 68.812 68.868 -0.044 0.000 1.036 290 T HN 0.362 nan 8.240 nan 0.000 0.544 291 L N 2.425 123.580 121.223 -0.114 0.000 2.653 291 L HA 0.275 4.615 4.340 0.000 0.000 0.232 291 L C 0.883 177.675 176.870 -0.129 0.000 1.169 291 L CA -0.025 54.716 54.840 -0.165 0.000 0.951 291 L CB -0.542 41.378 42.059 -0.232 0.000 1.181 291 L HN 0.393 nan 8.230 nan 0.000 0.460 292 T N -4.368 110.131 114.554 -0.091 0.000 3.427 292 T HA 0.322 4.672 4.350 0.000 0.000 0.306 292 T C -1.445 173.219 174.700 -0.060 0.000 1.733 292 T CA -1.206 60.850 62.100 -0.073 0.000 1.599 292 T CB 0.644 69.477 68.868 -0.059 0.000 0.964 292 T HN -0.072 nan 8.240 nan 0.000 0.701 293 P HA 0.063 nan 4.420 nan 0.000 0.216 293 P C 0.471 177.747 177.300 -0.040 0.000 1.153 293 P CA 0.433 63.502 63.100 -0.052 0.000 0.848 293 P CB 0.115 31.780 31.700 -0.058 0.000 0.787 294 L N 0.501 121.699 121.223 -0.042 0.000 2.426 294 L HA 0.124 4.464 4.340 0.000 0.000 0.271 294 L C 1.019 177.872 176.870 -0.028 0.000 1.169 294 L CA -0.333 54.487 54.840 -0.033 0.000 0.836 294 L CB 0.403 42.441 42.059 -0.035 0.000 1.112 294 L HN 0.034 nan 8.230 nan 0.000 0.465 295 S N 0.252 115.939 115.700 -0.022 0.000 2.687 295 S HA 0.427 4.897 4.470 0.000 0.000 0.283 295 S C -0.087 174.502 174.600 -0.019 0.000 1.170 295 S CA -0.956 57.232 58.200 -0.019 0.000 1.008 295 S CB 1.303 64.494 63.200 -0.014 0.000 1.026 295 S HN 0.534 nan 8.310 nan 0.000 0.541 296 T N 2.124 116.668 114.554 -0.017 0.000 2.853 296 T HA 0.386 4.736 4.350 0.000 0.000 0.298 296 T C -0.140 174.550 174.700 -0.016 0.000 0.978 296 T CA 0.127 62.217 62.100 -0.018 0.000 1.152 296 T CB -0.097 68.761 68.868 -0.016 0.000 0.914 296 T HN 0.640 nan 8.240 nan 0.000 0.539 297 K N 2.609 122.998 120.400 -0.020 0.000 2.565 297 K HA 0.285 4.605 4.320 0.000 0.000 0.251 297 K C -1.520 175.062 176.600 -0.030 0.000 0.956 297 K CA -0.716 55.558 56.287 -0.021 0.000 0.809 297 K CB 1.519 34.008 32.500 -0.018 0.000 1.267 297 K HN 0.547 nan 8.250 nan 0.000 0.438 298 D N 3.414 123.793 120.400 -0.034 0.000 2.425 298 D HA 0.005 4.645 4.640 0.000 0.000 0.247 298 D C 1.129 177.390 176.300 -0.065 0.000 1.147 298 D CA -0.118 53.855 54.000 -0.045 0.000 0.879 298 D CB 0.790 41.565 40.800 -0.043 0.000 1.179 298 D HN 0.518 nan 8.370 nan 0.000 0.456 299 L N 3.577 124.762 121.223 -0.064 0.000 2.064 299 L HA -0.190 4.150 4.340 0.000 0.000 0.216 299 L C 1.805 178.603 176.870 -0.120 0.000 1.077 299 L CA 2.449 57.243 54.840 -0.078 0.000 0.766 299 L CB -0.815 41.208 42.059 -0.061 0.000 0.890 299 L HN 0.776 nan 8.230 nan 0.000 0.435 300 T N -4.462 110.014 114.554 -0.129 0.000 3.258 300 T HA 0.240 4.590 4.350 0.000 0.000 0.263 300 T C 0.396 174.948 174.700 -0.246 0.000 0.983 300 T CA -0.265 61.718 62.100 -0.195 0.000 0.907 300 T CB -0.546 68.242 68.868 -0.133 0.000 1.096 300 T HN 0.153 nan 8.240 nan 0.000 0.556 301 T N 2.103 116.528 114.554 -0.214 0.000 2.779 301 T HA 0.525 4.875 4.350 0.000 0.000 0.280 301 T C -0.643 173.952 174.700 -0.174 0.000 0.987 301 T CA -0.483 61.519 62.100 -0.164 0.000 0.966 301 T CB 0.694 69.525 68.868 -0.062 0.000 0.933 301 T HN 0.226 nan 8.240 nan 0.000 0.442 302 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 302 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758