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 2vxs_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS SYAMSWVRQA PGKGLEWVSA DATA SEQUENCE IGSGGSTYYA DSVKGRFTIS RDNSKNTLYL QLRAEDTAVY YcARDLIHGT DATA SEQUENCE RNWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXXTAALGc LVKDYFPQPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.636 176.600 0.060 0.000 1.382 1 E CA 0.000 56.422 56.400 0.036 0.000 0.976 1 E CB 0.000 29.716 29.700 0.026 0.000 0.812 2 V N 2.835 122.778 119.914 0.047 0.000 2.617 2 V HA 0.000 4.120 4.120 -0.000 0.000 0.304 2 V C 0.202 176.340 176.094 0.072 0.000 1.040 2 V CA 0.738 63.080 62.300 0.070 0.000 1.149 2 V CB 0.756 32.509 31.823 -0.116 0.000 0.914 2 V HN 0.661 nan 8.190 nan 0.000 0.487 3 Q N 4.224 124.107 119.800 0.139 0.000 2.289 3 Q HA 0.670 5.010 4.340 -0.000 0.000 0.270 3 Q C -1.758 174.313 176.000 0.118 0.000 1.038 3 Q CA -0.702 55.158 55.803 0.095 0.000 0.812 3 Q CB 2.217 30.993 28.738 0.063 0.000 1.300 3 Q HN 0.689 nan 8.270 nan 0.000 0.427 4 L N 4.722 125.995 121.223 0.083 0.000 2.441 4 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 4 L C -1.209 175.697 176.870 0.061 0.000 0.973 4 L CA -0.451 54.431 54.840 0.071 0.000 0.842 4 L CB 1.620 43.713 42.059 0.057 0.000 1.239 4 L HN 0.463 nan 8.230 nan 0.000 0.406 5 L N 3.050 124.297 121.223 0.040 0.000 2.324 5 L HA 0.448 4.788 4.340 -0.000 0.000 0.274 5 L C -0.127 176.783 176.870 0.066 0.000 1.012 5 L CA -0.703 54.166 54.840 0.048 0.000 0.859 5 L CB 1.367 43.440 42.059 0.024 0.000 1.224 5 L HN 0.513 nan 8.230 nan 0.000 0.429 6 E N 1.512 121.777 120.200 0.109 0.000 2.409 6 E HA 0.513 4.863 4.350 -0.000 0.000 0.257 6 E C -0.154 176.511 176.600 0.108 0.000 1.150 6 E CA 0.078 56.582 56.400 0.173 0.000 0.942 6 E CB 1.077 30.923 29.700 0.244 0.000 0.979 6 E HN 0.423 nan 8.360 nan 0.000 0.447 7 S N -0.707 115.059 115.700 0.110 0.000 2.565 7 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 7 S C -0.128 174.482 174.600 0.017 0.000 1.144 7 S CA -0.030 58.198 58.200 0.048 0.000 0.849 7 S CB 1.080 64.308 63.200 0.047 0.000 1.103 7 S HN 1.012 nan 8.310 nan 0.000 0.455 8 G N 1.410 110.196 108.800 -0.023 0.000 2.141 8 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.231 8 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.231 8 G C 0.605 175.443 174.900 -0.103 0.000 0.984 8 G CA 0.197 45.261 45.100 -0.061 0.000 0.660 8 G HN 1.295 nan 8.290 nan 0.000 0.525 9 G N -0.641 108.106 108.800 -0.089 0.000 2.503 9 G HA2 0.795 4.755 3.960 -0.000 0.000 0.257 9 G HA3 0.795 4.755 3.960 -0.000 0.000 0.257 9 G C 0.605 175.445 174.900 -0.100 0.000 1.214 9 G CA 0.780 45.818 45.100 -0.104 0.000 0.839 9 G HN 1.605 nan 8.290 nan 0.000 0.559 10 G N -0.510 108.229 108.800 -0.102 0.000 2.392 10 G HA2 0.470 4.430 3.960 -0.000 0.000 0.260 10 G HA3 0.470 4.430 3.960 -0.000 0.000 0.260 10 G C -1.741 173.109 174.900 -0.083 0.000 1.226 10 G CA -0.487 44.553 45.100 -0.100 0.000 0.913 10 G HN 1.181 nan 8.290 nan 0.000 0.483 11 L N 0.842 122.028 121.223 -0.063 0.000 2.295 11 L HA 0.822 5.162 4.340 -0.000 0.000 0.285 11 L C -0.357 176.509 176.870 -0.007 0.000 1.035 11 L CA -0.745 54.083 54.840 -0.021 0.000 0.806 11 L CB 1.509 43.579 42.059 0.019 0.000 1.214 11 L HN 0.542 nan 8.230 nan 0.000 0.426 12 V N 3.896 123.815 119.914 0.007 0.000 2.823 12 V HA 0.467 4.587 4.120 -0.000 0.000 0.312 12 V C -0.268 175.847 176.094 0.034 0.000 1.072 12 V CA -0.896 61.405 62.300 0.002 0.000 0.937 12 V CB 1.682 33.485 31.823 -0.032 0.000 1.013 12 V HN 0.769 nan 8.190 nan 0.000 0.430 13 Q N 3.914 123.730 119.800 0.027 0.000 2.352 13 Q HA 0.260 4.600 4.340 -0.000 0.000 0.260 13 Q C -2.312 173.706 176.000 0.031 0.000 0.976 13 Q CA -1.511 54.313 55.803 0.036 0.000 0.881 13 Q CB 0.792 29.545 28.738 0.024 0.000 1.235 13 Q HN 0.470 nan 8.270 nan 0.000 0.419 14 P HA -0.113 nan 4.420 nan 0.000 0.264 14 P C 0.462 177.779 177.300 0.027 0.000 1.183 14 P CA 0.944 64.067 63.100 0.039 0.000 0.763 14 P CB 0.424 32.148 31.700 0.041 0.000 0.807 15 G N 1.472 110.289 108.800 0.028 0.000 2.162 15 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.260 15 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.260 15 G C 0.521 175.426 174.900 0.008 0.000 0.976 15 G CA 0.064 45.175 45.100 0.019 0.000 0.655 15 G HN 0.914 nan 8.290 nan 0.000 0.533 16 G N -1.105 107.697 108.800 0.003 0.000 2.642 16 G HA2 0.677 4.637 3.960 -0.000 0.000 0.291 16 G HA3 0.677 4.637 3.960 -0.000 0.000 0.291 16 G C -0.333 174.544 174.900 -0.039 0.000 1.345 16 G CA 0.488 45.579 45.100 -0.016 0.000 1.043 16 G HN 0.948 nan 8.290 nan 0.000 0.528 17 S N -1.321 114.342 115.700 -0.062 0.000 2.538 17 S HA 0.676 5.146 4.470 -0.000 0.000 0.288 17 S C -1.494 173.029 174.600 -0.129 0.000 1.108 17 S CA -0.414 57.727 58.200 -0.098 0.000 0.971 17 S CB 1.328 64.479 63.200 -0.083 0.000 1.041 17 S HN 0.590 nan 8.310 nan 0.000 0.483 18 L N 3.516 124.623 121.223 -0.193 0.000 2.472 18 L HA 0.645 4.985 4.340 -0.000 0.000 0.260 18 L C -0.938 175.766 176.870 -0.278 0.000 0.963 18 L CA -0.284 54.424 54.840 -0.219 0.000 0.829 18 L CB 2.034 43.949 42.059 -0.240 0.000 1.348 18 L HN 0.694 nan 8.230 nan 0.000 0.408 19 R N 4.024 124.387 120.500 -0.229 0.000 2.480 19 R HA 0.734 5.074 4.340 -0.000 0.000 0.306 19 R C -1.573 174.611 176.300 -0.193 0.000 0.958 19 R CA -0.644 55.320 56.100 -0.226 0.000 0.861 19 R CB 1.169 31.369 30.300 -0.167 0.000 1.171 19 R HN 0.678 nan 8.270 nan 0.000 0.445 20 L N 1.627 122.695 121.223 -0.257 0.000 2.360 20 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 20 L C 0.166 177.088 176.870 0.087 0.000 1.057 20 L CA -0.705 54.022 54.840 -0.190 0.000 0.803 20 L CB 1.770 43.533 42.059 -0.495 0.000 1.207 20 L HN 0.518 nan 8.230 nan 0.000 0.445 21 S N 0.867 116.678 115.700 0.184 0.000 2.557 21 S HA 0.489 4.959 4.470 -0.000 0.000 0.291 21 S C -1.175 173.565 174.600 0.232 0.000 1.116 21 S CA -0.595 57.752 58.200 0.245 0.000 0.992 21 S CB 1.567 64.888 63.200 0.201 0.000 1.028 21 S HN 0.745 nan 8.310 nan 0.000 0.484 22 c N 5.230 123.927 118.600 0.162 0.000 2.322 22 c HA 0.847 5.417 4.570 -0.000 0.000 0.324 22 c C 0.307 174.342 174.090 -0.092 0.000 1.249 22 c CA -0.329 56.037 56.329 0.062 0.000 1.453 22 c CB -0.520 41.980 42.510 -0.017 0.000 2.145 22 c HN 1.044 nan 8.230 nan 0.000 0.466 23 A N 5.196 127.965 122.820 -0.085 0.000 2.316 23 A HA 0.716 5.036 4.320 -0.000 0.000 0.311 23 A C 0.394 177.889 177.584 -0.148 0.000 1.339 23 A CA 0.098 52.040 52.037 -0.158 0.000 0.960 23 A CB 0.160 19.097 19.000 -0.105 0.000 1.152 23 A HN 1.636 nan 8.150 nan 0.000 0.547 24 A N 2.774 125.434 122.820 -0.266 0.000 2.304 24 A HA 0.827 5.147 4.320 -0.000 0.000 0.301 24 A C 0.449 177.883 177.584 -0.250 0.000 1.132 24 A CA 0.204 52.148 52.037 -0.154 0.000 0.819 24 A CB 0.530 19.477 19.000 -0.088 0.000 1.094 24 A HN 1.975 nan 8.150 nan 0.000 0.492 25 S N -0.347 115.290 115.700 -0.105 0.000 2.596 25 S HA 0.742 5.212 4.470 -0.000 0.000 0.270 25 S C 0.249 174.875 174.600 0.042 0.000 1.155 25 S CA 0.150 58.264 58.200 -0.144 0.000 0.827 25 S CB 1.166 64.319 63.200 -0.078 0.000 1.130 25 S HN 2.604 nan 8.310 nan 0.000 0.467 26 G N 0.042 108.852 108.800 0.016 0.000 2.163 26 G HA2 0.055 4.015 3.960 -0.000 0.000 0.213 26 G HA3 0.055 4.015 3.960 -0.000 0.000 0.213 26 G C -0.244 174.815 174.900 0.265 0.000 0.991 26 G CA 0.307 45.497 45.100 0.150 0.000 0.653 26 G HN 2.105 nan 8.290 nan 0.000 0.518 27 F N -1.747 118.199 119.950 -0.006 0.000 2.725 27 F HA 0.605 5.132 4.527 -0.000 0.000 0.309 27 F C -0.018 175.845 175.800 0.105 0.000 1.132 27 F CA -0.850 57.156 58.000 0.011 0.000 0.957 27 F CB 0.260 39.179 39.000 -0.136 0.000 1.286 27 F HN 0.521 nan 8.300 nan 0.000 0.440 28 T N 0.506 115.203 114.554 0.239 0.000 2.933 28 T HA 0.072 4.422 4.350 -0.000 0.000 0.263 28 T C 0.689 175.575 174.700 0.310 0.000 0.925 28 T CA -0.079 62.136 62.100 0.191 0.000 1.156 28 T CB -0.609 68.386 68.868 0.212 0.000 0.916 28 T HN 0.678 nan 8.240 nan 0.000 0.601 29 F N 3.837 123.694 119.950 -0.154 0.000 2.161 29 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 29 F C 2.413 178.308 175.800 0.158 0.000 1.089 29 F CA 1.849 59.796 58.000 -0.089 0.000 1.282 29 F CB -0.514 38.311 39.000 -0.292 0.000 1.010 29 F HN 0.679 nan 8.300 nan 0.000 0.485 30 S N -1.434 114.302 115.700 0.059 0.000 2.474 30 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 30 S C 1.650 176.200 174.600 -0.084 0.000 0.997 30 S CA 1.095 59.263 58.200 -0.053 0.000 0.949 30 S CB -0.756 62.461 63.200 0.027 0.000 0.766 30 S HN 0.305 nan 8.310 nan 0.000 0.517 31 S N 0.134 115.810 115.700 -0.041 0.000 2.577 31 S HA 0.351 4.821 4.470 -0.000 0.000 0.219 31 S C -0.786 173.486 174.600 -0.547 0.000 0.962 31 S CA -0.484 57.563 58.200 -0.255 0.000 0.921 31 S CB -0.236 62.784 63.200 -0.301 0.000 0.789 31 S HN 0.616 nan 8.310 nan 0.000 0.497 32 Y N 1.327 121.577 120.300 -0.083 0.000 2.391 32 Y HA 0.627 5.177 4.550 -0.000 0.000 0.341 32 Y C 0.257 176.065 175.900 -0.154 0.000 0.965 32 Y CA -1.364 56.681 58.100 -0.090 0.000 1.067 32 Y CB 0.995 39.440 38.460 -0.025 0.000 1.199 32 Y HN 0.067 nan 8.280 nan 0.000 0.450 33 A N 4.833 127.662 122.820 0.016 0.000 2.445 33 A HA 0.632 4.952 4.320 -0.000 0.000 0.242 33 A C -0.315 177.264 177.584 -0.008 0.000 1.075 33 A CA -0.131 51.910 52.037 0.006 0.000 0.777 33 A CB 0.156 19.174 19.000 0.030 0.000 1.013 33 A HN 0.660 nan 8.150 nan 0.000 0.493 34 M N 1.192 120.780 119.600 -0.021 0.000 2.644 34 M HA 0.588 5.068 4.480 -0.000 0.000 0.304 34 M C -0.027 176.243 176.300 -0.050 0.000 1.215 34 M CA -0.417 54.839 55.300 -0.074 0.000 0.871 34 M CB 1.667 34.219 32.600 -0.080 0.000 1.740 34 M HN 0.968 nan 8.290 nan 0.000 0.464 35 S N -0.513 115.097 115.700 -0.150 0.000 2.638 35 S HA 0.803 5.273 4.470 -0.000 0.000 0.274 35 S C -2.152 172.301 174.600 -0.245 0.000 1.157 35 S CA -0.863 57.311 58.200 -0.043 0.000 0.826 35 S CB 1.677 64.979 63.200 0.170 0.000 1.139 35 S HN 0.683 nan 8.310 nan 0.000 0.474 36 W N 0.593 121.920 121.300 0.046 0.000 2.587 36 W HA 0.699 5.359 4.660 0.000 0.000 0.324 36 W C -1.052 175.499 176.519 0.053 0.000 1.040 36 W CA -0.610 56.791 57.345 0.094 0.000 1.222 36 W CB 2.051 31.604 29.460 0.154 0.000 1.381 36 W HN 0.594 nan 8.180 nan 0.000 0.483 37 V N 4.217 124.373 119.914 0.403 0.000 2.604 37 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 37 V C -0.059 176.263 176.094 0.379 0.000 1.043 37 V CA -1.277 61.246 62.300 0.371 0.000 0.888 37 V CB 1.646 33.754 31.823 0.475 0.000 0.995 37 V HN 0.605 nan 8.190 nan 0.000 0.429 38 R N 3.186 123.774 120.500 0.146 0.000 2.873 38 R HA 0.820 5.160 4.340 -0.000 0.000 0.264 38 R C -1.056 175.273 176.300 0.049 0.000 1.026 38 R CA -0.902 55.136 56.100 -0.104 0.000 1.002 38 R CB 2.268 32.123 30.300 -0.742 0.000 1.174 38 R HN 0.656 nan 8.270 nan 0.000 0.488 39 Q N 1.278 121.090 119.800 0.021 0.000 2.309 39 Q HA 0.397 4.737 4.340 -0.000 0.000 0.254 39 Q C -1.461 174.555 176.000 0.027 0.000 0.938 39 Q CA -0.552 55.294 55.803 0.071 0.000 0.789 39 Q CB 2.239 31.078 28.738 0.168 0.000 1.313 39 Q HN 0.862 nan 8.270 nan 0.000 0.438 40 A N 4.973 127.808 122.820 0.025 0.000 2.477 40 A HA 0.386 4.706 4.320 -0.000 0.000 0.246 40 A C -2.208 175.408 177.584 0.053 0.000 1.078 40 A CA -0.879 51.183 52.037 0.041 0.000 0.770 40 A CB -0.266 18.764 19.000 0.049 0.000 1.011 40 A HN 0.542 nan 8.150 nan 0.000 0.494 41 P HA 0.032 nan 4.420 nan 0.000 0.255 41 P C 1.064 178.400 177.300 0.060 0.000 1.151 41 P CA 2.313 65.452 63.100 0.064 0.000 0.767 41 P CB 0.016 31.764 31.700 0.081 0.000 0.736 42 G N 1.636 110.467 108.800 0.053 0.000 2.155 42 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 42 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 42 G C 0.265 175.188 174.900 0.038 0.000 0.983 42 G CA 0.578 45.705 45.100 0.045 0.000 0.676 42 G HN 0.519 nan 8.290 nan 0.000 0.528 43 K N -0.588 119.836 120.400 0.040 0.000 2.307 43 K HA 0.734 5.054 4.320 -0.000 0.000 0.239 43 K C 1.085 177.704 176.600 0.033 0.000 1.083 43 K CA 0.121 56.430 56.287 0.036 0.000 0.913 43 K CB 0.666 33.190 32.500 0.041 0.000 1.322 43 K HN 0.384 nan 8.250 nan 0.000 0.514 44 G N 0.040 108.860 108.800 0.033 0.000 2.580 44 G HA2 0.395 4.354 3.960 -0.000 0.000 0.278 44 G HA3 0.395 4.354 3.960 -0.000 0.000 0.278 44 G C -0.740 174.188 174.900 0.047 0.000 1.212 44 G CA -0.645 44.474 45.100 0.030 0.000 0.939 44 G HN 0.340 nan 8.290 nan 0.000 0.513 45 L N 0.125 121.376 121.223 0.046 0.000 2.380 45 L HA 0.346 4.686 4.340 -0.000 0.000 0.273 45 L C 0.524 177.475 176.870 0.135 0.000 1.138 45 L CA 0.061 54.956 54.840 0.092 0.000 0.832 45 L CB 1.114 43.215 42.059 0.071 0.000 1.124 45 L HN 0.548 nan 8.230 nan 0.000 0.454 46 E N 3.124 123.424 120.200 0.166 0.000 2.255 46 E HA 0.091 4.441 4.350 -0.000 0.000 0.256 46 E C -1.393 175.356 176.600 0.247 0.000 0.887 46 E CA -0.833 55.675 56.400 0.180 0.000 0.782 46 E CB 0.997 30.764 29.700 0.112 0.000 1.214 46 E HN 0.490 nan 8.360 nan 0.000 0.417 47 W N 5.518 126.886 121.300 0.112 0.000 2.257 47 W HA 0.039 4.699 4.660 -0.000 0.000 0.337 47 W C -0.165 176.446 176.519 0.153 0.000 1.321 47 W CA 0.257 57.675 57.345 0.122 0.000 1.267 47 W CB 0.799 30.301 29.460 0.071 0.000 1.187 47 W HN 0.397 nan 8.180 nan 0.000 0.565 48 V N 3.430 123.013 119.914 -0.550 0.000 2.721 48 V HA 0.190 4.310 4.120 -0.000 0.000 0.236 48 V C 0.483 175.994 176.094 -0.971 0.000 1.116 48 V CA 1.023 63.048 62.300 -0.457 0.000 1.148 48 V CB 0.045 31.908 31.823 0.067 0.000 0.886 48 V HN 0.596 nan 8.190 nan 0.000 0.490 49 S N -1.193 113.845 115.700 -1.103 0.000 2.565 49 S HA 0.759 5.229 4.470 -0.000 0.000 0.274 49 S C -1.377 173.186 174.600 -0.061 0.000 1.144 49 S CA 0.177 58.000 58.200 -0.629 0.000 0.849 49 S CB 1.609 64.785 63.200 -0.040 0.000 1.103 49 S HN 0.900 nan 8.310 nan 0.000 0.455 50 A N 2.812 125.801 122.820 0.282 0.000 2.527 50 A HA 0.980 5.300 4.320 -0.000 0.000 0.293 50 A C -0.811 177.001 177.584 0.380 0.000 1.117 50 A CA -0.604 51.684 52.037 0.418 0.000 0.723 50 A CB 1.284 20.612 19.000 0.546 0.000 1.313 50 A HN 1.380 nan 8.150 nan 0.000 0.411 51 I N -1.206 119.542 120.570 0.296 0.000 3.617 51 I HA 0.643 4.813 4.170 -0.000 0.000 0.302 51 I C 1.228 177.455 176.117 0.184 0.000 1.193 51 I CA -0.068 61.370 61.300 0.230 0.000 1.095 51 I CB 1.186 39.278 38.000 0.154 0.000 1.333 51 I HN 0.718 nan 8.210 nan 0.000 0.454 52 G N -0.002 108.776 108.800 -0.036 0.000 2.396 52 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.214 52 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.214 52 G C 1.389 176.244 174.900 -0.075 0.000 1.166 52 G CA 0.990 46.030 45.100 -0.099 0.000 0.793 52 G HN 0.667 nan 8.290 nan 0.000 0.533 53 S N -0.428 115.254 115.700 -0.030 0.000 2.406 53 S HA 0.296 4.766 4.470 -0.000 0.000 0.228 53 S C 1.999 176.608 174.600 0.016 0.000 1.020 53 S CA 1.320 59.516 58.200 -0.008 0.000 0.965 53 S CB -0.199 63.000 63.200 -0.002 0.000 0.798 53 S HN 1.571 nan 8.310 nan 0.000 0.488 54 G N 0.215 109.029 108.800 0.024 0.000 2.179 54 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.220 54 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.220 54 G C 0.722 175.648 174.900 0.043 0.000 0.990 54 G CA 0.044 45.175 45.100 0.052 0.000 0.646 54 G HN 1.073 nan 8.290 nan 0.000 0.517 55 G N -0.436 108.378 108.800 0.023 0.000 3.042 55 G HA2 0.466 4.426 3.960 -0.000 0.000 0.212 55 G HA3 0.466 4.426 3.960 -0.000 0.000 0.212 55 G C 0.341 175.227 174.900 -0.023 0.000 1.166 55 G CA 1.166 46.270 45.100 0.007 0.000 0.767 55 G HN 0.870 nan 8.290 nan 0.000 0.546 56 S N -0.850 114.831 115.700 -0.033 0.000 2.571 56 S HA 0.640 5.110 4.470 -0.000 0.000 0.284 56 S C -0.916 173.551 174.600 -0.222 0.000 1.128 56 S CA -0.424 57.692 58.200 -0.140 0.000 0.970 56 S CB 2.332 65.486 63.200 -0.076 0.000 1.039 56 S HN 0.029 nan 8.310 nan 0.000 0.485 57 T N 2.772 117.030 114.554 -0.493 0.000 2.886 57 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 57 T C -1.992 172.313 174.700 -0.658 0.000 1.012 57 T CA -0.324 61.547 62.100 -0.382 0.000 0.982 57 T CB 0.551 69.362 68.868 -0.095 0.000 1.018 57 T HN 0.483 nan 8.240 nan 0.000 0.451 58 Y N 2.340 122.485 120.300 -0.259 0.000 2.504 58 Y HA 0.666 5.216 4.550 -0.000 0.000 0.344 58 Y C -1.113 174.580 175.900 -0.346 0.000 1.023 58 Y CA -1.055 57.023 58.100 -0.037 0.000 1.020 58 Y CB 1.706 40.370 38.460 0.339 0.000 1.282 58 Y HN 0.565 nan 8.280 nan 0.000 0.454 59 Y N 0.380 120.938 120.300 0.429 0.000 2.534 59 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 59 Y C -0.007 176.004 175.900 0.185 0.000 1.031 59 Y CA -1.567 56.593 58.100 0.099 0.000 1.022 59 Y CB 1.802 40.297 38.460 0.058 0.000 1.292 59 Y HN 0.755 nan 8.280 nan 0.000 0.459 60 A N 1.045 123.915 122.820 0.083 0.000 2.386 60 A HA 0.201 4.521 4.320 -0.000 0.000 0.248 60 A C 0.639 178.311 177.584 0.146 0.000 1.082 60 A CA -0.114 52.067 52.037 0.240 0.000 0.789 60 A CB 0.161 19.226 19.000 0.109 0.000 1.025 60 A HN 0.932 nan 8.150 nan 0.000 0.490 61 D N 0.667 121.157 120.400 0.151 0.000 2.158 61 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 61 D C 2.253 178.553 176.300 0.001 0.000 0.995 61 D CA 2.332 56.380 54.000 0.079 0.000 0.846 61 D CB -0.054 40.794 40.800 0.081 0.000 0.941 61 D HN 0.636 nan 8.370 nan 0.000 0.456 62 S N -0.652 115.033 115.700 -0.025 0.000 2.469 62 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 62 S C 1.800 176.266 174.600 -0.223 0.000 0.998 62 S CA 1.086 59.232 58.200 -0.090 0.000 0.957 62 S CB -0.204 62.956 63.200 -0.068 0.000 0.764 62 S HN 0.285 nan 8.310 nan 0.000 0.514 63 V N -3.516 116.218 119.914 -0.301 0.000 3.432 63 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 63 V C 0.169 176.026 176.094 -0.396 0.000 1.464 63 V CA -0.818 61.110 62.300 -0.619 0.000 1.046 63 V CB -0.587 30.556 31.823 -1.134 0.000 0.887 63 V HN 0.109 nan 8.190 nan 0.000 0.441 64 K N 1.640 121.916 120.400 -0.207 0.000 2.524 64 K HA 0.360 4.680 4.320 -0.000 0.000 0.279 64 K C 1.474 177.954 176.600 -0.201 0.000 0.993 64 K CA 1.313 57.485 56.287 -0.193 0.000 1.030 64 K CB 0.358 32.826 32.500 -0.054 0.000 0.891 64 K HN 0.671 nan 8.250 nan 0.000 0.488 65 G N 2.839 111.486 108.800 -0.256 0.000 2.377 65 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.250 65 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.250 65 G C 1.071 175.909 174.900 -0.102 0.000 1.039 65 G CA 0.699 45.706 45.100 -0.155 0.000 0.625 65 G HN 0.697 nan 8.290 nan 0.000 0.526 66 R N -0.857 119.597 120.500 -0.076 0.000 2.057 66 R HA 0.276 4.616 4.340 -0.000 0.000 0.224 66 R C 0.772 177.213 176.300 0.235 0.000 1.136 66 R CA 0.859 57.004 56.100 0.075 0.000 0.968 66 R CB -0.099 30.260 30.300 0.099 0.000 0.863 66 R HN 0.318 nan 8.270 nan 0.000 0.433 67 F N 0.963 120.794 119.950 -0.197 0.000 2.377 67 F HA 0.313 4.839 4.527 -0.000 0.000 0.328 67 F C 0.301 175.964 175.800 -0.229 0.000 1.094 67 F CA -0.782 57.122 58.000 -0.160 0.000 1.093 67 F CB 1.520 40.487 39.000 -0.055 0.000 1.214 67 F HN -0.227 nan 8.300 nan 0.000 0.518 68 T N 3.838 118.471 114.554 0.132 0.000 3.031 68 T HA 0.390 4.740 4.350 -0.000 0.000 0.305 68 T C -0.541 174.341 174.700 0.304 0.000 0.985 68 T CA -0.394 61.836 62.100 0.218 0.000 1.008 68 T CB 1.196 70.119 68.868 0.092 0.000 1.005 68 T HN 0.479 nan 8.240 nan 0.000 0.444 69 I N 3.940 124.802 120.570 0.487 0.000 2.428 69 I HA 0.622 4.791 4.170 -0.000 0.000 0.289 69 I C 0.169 176.473 176.117 0.312 0.000 1.019 69 I CA 0.320 61.841 61.300 0.368 0.000 1.351 69 I CB 0.544 38.744 38.000 0.334 0.000 1.412 69 I HN 0.818 nan 8.210 nan 0.000 0.513 70 S N 6.993 122.901 115.700 0.348 0.000 2.752 70 S HA 0.791 5.261 4.470 -0.000 0.000 0.284 70 S C -0.942 173.888 174.600 0.383 0.000 1.189 70 S CA -1.062 57.333 58.200 0.324 0.000 0.835 70 S CB 2.133 65.503 63.200 0.283 0.000 1.192 70 S HN 0.883 nan 8.310 nan 0.000 0.506 71 R N -0.408 120.301 120.500 0.348 0.000 2.690 71 R HA 0.702 5.042 4.340 -0.000 0.000 0.269 71 R C -2.554 173.920 176.300 0.289 0.000 1.037 71 R CA -0.701 55.572 56.100 0.288 0.000 0.877 71 R CB 1.229 31.686 30.300 0.261 0.000 1.255 71 R HN 0.581 nan 8.270 nan 0.000 0.467 72 D N 0.464 121.014 120.400 0.249 0.000 2.336 72 D HA 0.268 4.908 4.640 -0.000 0.000 0.248 72 D C -0.525 175.893 176.300 0.198 0.000 1.326 72 D CA -0.500 53.630 54.000 0.216 0.000 0.973 72 D CB 1.184 42.126 40.800 0.238 0.000 1.255 72 D HN 0.719 nan 8.370 nan 0.000 0.558 73 N N 0.403 119.247 118.700 0.241 0.000 2.331 73 N HA -0.145 4.595 4.740 -0.000 0.000 0.180 73 N C 1.785 177.381 175.510 0.144 0.000 1.019 73 N CA 0.942 54.172 53.050 0.299 0.000 0.881 73 N CB 0.330 38.951 38.487 0.223 0.000 0.972 73 N HN 0.348 nan 8.380 nan 0.000 0.435 74 S N 0.680 116.433 115.700 0.087 0.000 2.402 74 S HA 0.009 4.479 4.470 -0.000 0.000 0.229 74 S C 1.612 176.212 174.600 -0.000 0.000 1.021 74 S CA 0.773 58.998 58.200 0.040 0.000 0.974 74 S CB 0.119 63.343 63.200 0.041 0.000 0.800 74 S HN 0.081 nan 8.310 nan 0.000 0.484 75 K N 1.277 121.672 120.400 -0.009 0.000 2.387 75 K HA 0.252 4.572 4.320 -0.000 0.000 0.198 75 K C -0.013 176.468 176.600 -0.198 0.000 1.022 75 K CA -0.137 56.113 56.287 -0.061 0.000 1.128 75 K CB -0.485 32.015 32.500 0.000 0.000 0.853 75 K HN 0.525 nan 8.250 nan 0.000 0.523 76 N N 1.432 119.956 118.700 -0.293 0.000 2.721 76 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 76 N C -0.987 173.876 175.510 -1.078 0.000 1.072 76 N CA 0.763 53.356 53.050 -0.761 0.000 0.710 76 N CB -0.562 37.596 38.487 -0.549 0.000 0.993 76 N HN 0.094 nan 8.380 nan 0.000 0.547 77 T N 0.768 114.872 114.554 -0.751 0.000 2.861 77 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 77 T C -0.400 174.031 174.700 -0.449 0.000 1.003 77 T CA -0.571 61.175 62.100 -0.590 0.000 0.977 77 T CB 2.613 71.183 68.868 -0.496 0.000 0.996 77 T HN 0.164 nan 8.240 nan 0.000 0.448 78 L N 3.325 124.371 121.223 -0.294 0.000 2.325 78 L HA 0.679 5.019 4.340 -0.000 0.000 0.278 78 L C -1.661 175.177 176.870 -0.053 0.000 1.023 78 L CA -0.512 54.308 54.840 -0.033 0.000 0.811 78 L CB 0.704 42.822 42.059 0.099 0.000 1.249 78 L HN 0.664 nan 8.230 nan 0.000 0.431 79 Y N 4.439 124.994 120.300 0.424 0.000 2.524 79 Y HA 0.685 5.235 4.550 -0.000 0.000 0.344 79 Y C -0.895 175.181 175.900 0.295 0.000 1.012 79 Y CA -1.008 57.287 58.100 0.324 0.000 1.068 79 Y CB 2.058 40.609 38.460 0.150 0.000 1.249 79 Y HN 0.463 nan 8.280 nan 0.000 0.468 80 L N 2.745 123.996 121.223 0.045 0.000 2.406 80 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 80 L C -1.066 175.616 176.870 -0.314 0.000 0.980 80 L CA -0.610 54.041 54.840 -0.315 0.000 0.831 80 L CB 1.667 43.067 42.059 -1.099 0.000 1.253 80 L HN 0.653 nan 8.230 nan 0.000 0.406 81 Q N 4.377 124.054 119.800 -0.206 0.000 2.241 81 Q HA 0.869 5.209 4.340 -0.000 0.000 0.254 81 Q C -1.874 173.910 176.000 -0.360 0.000 0.917 81 Q CA -0.056 55.607 55.803 -0.234 0.000 0.919 81 Q CB 1.338 30.006 28.738 -0.118 0.000 1.237 81 Q HN 0.702 nan 8.270 nan 0.000 0.434 82 L N 3.159 124.421 121.223 0.065 0.000 2.643 82 L HA 0.552 4.892 4.340 -0.000 0.000 0.256 82 L C -0.966 175.954 176.870 0.082 0.000 0.931 82 L CA -0.908 53.988 54.840 0.094 0.000 0.895 82 L CB 1.875 43.960 42.059 0.044 0.000 1.430 82 L HN 0.655 nan 8.230 nan 0.000 0.419 83 R N 1.239 121.800 120.500 0.102 0.000 2.873 83 R HA 0.660 5.000 4.340 -0.000 0.000 0.264 83 R C 0.642 176.996 176.300 0.091 0.000 1.026 83 R CA -0.342 55.806 56.100 0.080 0.000 1.002 83 R CB 1.373 31.714 30.300 0.067 0.000 1.174 83 R HN 0.736 nan 8.270 nan 0.000 0.488 84 A N 1.355 124.222 122.820 0.079 0.000 1.997 84 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 84 A C 1.514 179.156 177.584 0.096 0.000 1.172 84 A CA 1.874 53.963 52.037 0.087 0.000 0.645 84 A CB -0.491 18.554 19.000 0.074 0.000 0.813 84 A HN 0.785 nan 8.150 nan 0.000 0.454 85 E N -0.281 119.972 120.200 0.088 0.000 2.502 85 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 85 E C -0.121 176.549 176.600 0.117 0.000 1.062 85 E CA 0.671 57.123 56.400 0.087 0.000 0.867 85 E CB -0.277 29.461 29.700 0.063 0.000 0.888 85 E HN 0.521 nan 8.360 nan 0.000 0.510 86 D N 1.415 121.911 120.400 0.160 0.000 2.350 86 D HA 0.008 4.648 4.640 -0.000 0.000 0.213 86 D C -0.097 176.374 176.300 0.284 0.000 1.031 86 D CA 0.334 54.491 54.000 0.261 0.000 0.861 86 D CB 0.175 41.168 40.800 0.323 0.000 0.926 86 D HN 0.017 nan 8.370 nan 0.000 0.520 87 T N 1.592 116.260 114.554 0.190 0.000 2.793 87 T HA 0.430 4.780 4.350 -0.000 0.000 0.289 87 T C 0.210 175.001 174.700 0.152 0.000 0.956 87 T CA 0.086 62.289 62.100 0.171 0.000 1.177 87 T CB 0.596 69.543 68.868 0.131 0.000 0.897 87 T HN 0.127 nan 8.240 nan 0.000 0.533 88 A N 3.312 126.241 122.820 0.182 0.000 2.540 88 A HA 0.637 4.957 4.320 -0.000 0.000 0.291 88 A C -1.078 176.561 177.584 0.092 0.000 1.083 88 A CA -0.784 51.291 52.037 0.063 0.000 0.650 88 A CB 0.875 19.786 19.000 -0.148 0.000 1.292 88 A HN 0.528 nan 8.150 nan 0.000 0.435 89 V N 1.064 120.967 119.914 -0.019 0.000 2.432 89 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 89 V C -1.118 174.885 176.094 -0.152 0.000 1.043 89 V CA 0.031 62.288 62.300 -0.073 0.000 0.925 89 V CB 0.597 32.303 31.823 -0.194 0.000 0.985 89 V HN 0.639 nan 8.190 nan 0.000 0.466 90 Y N 4.365 124.595 120.300 -0.116 0.000 2.328 90 Y HA 0.548 5.098 4.550 -0.000 0.000 0.337 90 Y C -0.260 175.719 175.900 0.131 0.000 1.008 90 Y CA -0.580 57.563 58.100 0.073 0.000 1.129 90 Y CB 1.129 39.631 38.460 0.070 0.000 1.185 90 Y HN 0.520 nan 8.280 nan 0.000 0.476 91 Y N 1.586 122.193 120.300 0.511 0.000 2.360 91 Y HA 0.426 4.976 4.550 -0.000 0.000 0.337 91 Y C 0.084 176.155 175.900 0.284 0.000 1.039 91 Y CA -0.900 57.459 58.100 0.432 0.000 1.109 91 Y CB 1.371 40.144 38.460 0.523 0.000 1.201 91 Y HN 0.605 nan 8.280 nan 0.000 0.458 92 c N 3.409 122.098 118.600 0.148 0.000 2.350 92 c HA 0.925 5.495 4.570 -0.000 0.000 0.348 92 c C -0.111 173.836 174.090 -0.239 0.000 1.260 92 c CA -0.238 55.843 56.329 -0.412 0.000 1.966 92 c CB -1.311 40.962 42.510 -0.394 0.000 2.380 92 c HN 0.876 nan 8.230 nan 0.000 0.535 93 A N 5.882 128.462 122.820 -0.400 0.000 2.515 93 A HA 0.813 5.132 4.320 -0.000 0.000 0.298 93 A C -0.922 176.433 177.584 -0.383 0.000 1.059 93 A CA -0.650 51.098 52.037 -0.481 0.000 0.698 93 A CB 1.107 19.614 19.000 -0.822 0.000 1.289 93 A HN 0.951 nan 8.150 nan 0.000 0.404 94 R N 1.401 121.666 120.500 -0.391 0.000 2.393 94 R HA 0.481 4.821 4.340 -0.000 0.000 0.310 94 R C -1.576 174.557 176.300 -0.278 0.000 0.968 94 R CA -0.530 55.369 56.100 -0.335 0.000 0.867 94 R CB 0.937 30.905 30.300 -0.553 0.000 1.124 94 R HN 0.737 nan 8.270 nan 0.000 0.450 95 D N 5.042 125.360 120.400 -0.137 0.000 2.193 95 D HA 0.098 4.738 4.640 -0.000 0.000 0.244 95 D C 0.945 177.284 176.300 0.064 0.000 1.064 95 D CA -0.518 53.432 54.000 -0.084 0.000 0.845 95 D CB 1.927 42.676 40.800 -0.084 0.000 1.148 95 D HN 0.279 nan 8.370 nan 0.000 0.464 96 L N 1.827 123.065 121.223 0.025 0.000 2.027 96 L HA 0.050 4.390 4.340 -0.000 0.000 0.206 96 L C 1.077 177.941 176.870 -0.010 0.000 1.074 96 L CA 1.554 56.433 54.840 0.065 0.000 0.745 96 L CB -0.764 41.305 42.059 0.016 0.000 0.898 96 L HN 0.558 nan 8.230 nan 0.000 0.433 97 I N -5.909 114.638 120.570 -0.039 0.000 3.191 97 I HA 0.340 4.510 4.170 -0.000 0.000 0.313 97 I C 0.040 176.127 176.117 -0.051 0.000 1.193 97 I CA -1.357 59.919 61.300 -0.039 0.000 0.968 97 I CB 1.439 39.417 38.000 -0.037 0.000 1.262 97 I HN -0.092 nan 8.210 nan 0.000 0.456 98 H N 2.316 121.305 119.070 -0.135 0.000 3.214 98 H HA 0.330 4.886 4.556 -0.000 0.000 0.291 98 H C 0.742 175.935 175.328 -0.225 0.000 0.926 98 H CA 1.710 57.632 56.048 -0.211 0.000 1.409 98 H CB 0.011 29.607 29.762 -0.276 0.000 1.406 98 H HN 1.151 nan 8.280 nan 0.000 0.561 99 G N 3.591 111.958 108.800 -0.722 0.000 2.600 99 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.251 99 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.251 99 G C -0.214 174.486 174.900 -0.333 0.000 1.142 99 G CA 0.223 44.953 45.100 -0.616 0.000 0.994 99 G HN 1.511 nan 8.290 nan 0.000 0.511 100 T N -3.338 111.103 114.554 -0.188 0.000 3.559 100 T HA 0.601 4.951 4.350 -0.000 0.000 0.391 100 T C 0.181 174.763 174.700 -0.197 0.000 1.522 100 T CA 0.156 62.096 62.100 -0.265 0.000 1.159 100 T CB 1.569 70.148 68.868 -0.482 0.000 1.384 100 T HN 0.823 nan 8.240 nan 0.000 0.475 101 R N 2.680 123.051 120.500 -0.216 0.000 2.344 101 R HA 0.457 4.797 4.340 -0.000 0.000 0.209 101 R C -0.069 176.151 176.300 -0.134 0.000 0.886 101 R CA 0.306 56.321 56.100 -0.142 0.000 1.040 101 R CB 0.433 30.644 30.300 -0.149 0.000 1.114 101 R HN 0.735 nan 8.270 nan 0.000 0.547 102 N N -0.656 117.898 118.700 -0.242 0.000 2.308 102 N HA 0.176 4.916 4.740 -0.000 0.000 0.283 102 N C -1.699 173.678 175.510 -0.223 0.000 1.105 102 N CA -0.417 52.540 53.050 -0.155 0.000 0.840 102 N CB 1.341 39.686 38.487 -0.238 0.000 1.633 102 N HN -0.063 nan 8.380 nan 0.000 0.476 103 W N 0.230 121.475 121.300 -0.093 0.000 2.781 103 W HA 0.627 5.287 4.660 -0.000 0.000 0.345 103 W C 0.850 177.378 176.519 0.016 0.000 1.085 103 W CA -0.422 56.892 57.345 -0.051 0.000 1.198 103 W CB 1.140 30.535 29.460 -0.108 0.000 1.423 103 W HN 0.523 nan 8.180 nan 0.000 0.532 104 G N 0.800 109.800 108.800 0.333 0.000 2.508 104 G HA2 0.227 4.187 3.960 -0.000 0.000 0.278 104 G HA3 0.227 4.187 3.960 -0.000 0.000 0.278 104 G C 0.492 175.614 174.900 0.370 0.000 1.389 104 G CA -0.265 45.000 45.100 0.275 0.000 1.050 104 G HN 0.501 nan 8.290 nan 0.000 0.522 105 Q N -0.553 119.402 119.800 0.258 0.000 2.356 105 Q HA 0.302 4.642 4.340 -0.000 0.000 0.205 105 Q C 0.825 176.910 176.000 0.141 0.000 0.901 105 Q CA 0.933 56.873 55.803 0.228 0.000 0.938 105 Q CB -0.029 28.782 28.738 0.122 0.000 1.081 105 Q HN 1.755 nan 8.270 nan 0.000 0.517 106 G N 0.504 109.337 108.800 0.056 0.000 2.758 106 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 106 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 106 G C -1.032 173.812 174.900 -0.094 0.000 1.389 106 G CA -0.101 44.849 45.100 -0.249 0.000 0.845 106 G HN 0.399 nan 8.290 nan 0.000 0.572 107 T N -0.141 114.372 114.554 -0.067 0.000 3.032 107 T HA 0.523 4.873 4.350 -0.000 0.000 0.312 107 T C -0.693 174.012 174.700 0.008 0.000 1.078 107 T CA -0.351 61.741 62.100 -0.013 0.000 1.028 107 T CB 1.201 70.082 68.868 0.022 0.000 1.091 107 T HN 1.590 nan 8.240 nan 0.000 0.457 108 L N 6.428 127.642 121.223 -0.016 0.000 2.319 108 L HA 0.662 5.002 4.340 -0.000 0.000 0.280 108 L C -0.782 176.094 176.870 0.009 0.000 1.099 108 L CA 0.033 54.878 54.840 0.007 0.000 0.828 108 L CB 0.757 42.798 42.059 -0.030 0.000 1.150 108 L HN 0.465 nan 8.230 nan 0.000 0.442 109 V N 4.510 124.474 119.914 0.083 0.000 2.398 109 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 109 V C 0.027 176.155 176.094 0.056 0.000 1.026 109 V CA -0.471 61.844 62.300 0.024 0.000 0.868 109 V CB 1.549 33.337 31.823 -0.059 0.000 0.982 109 V HN 0.858 nan 8.190 nan 0.000 0.443 110 T N 4.360 118.919 114.554 0.008 0.000 2.842 110 T HA 0.393 4.743 4.350 -0.000 0.000 0.308 110 T C -0.282 174.452 174.700 0.057 0.000 1.041 110 T CA -0.362 61.755 62.100 0.029 0.000 0.964 110 T CB 1.268 70.105 68.868 -0.051 0.000 0.972 110 T HN 0.294 nan 8.240 nan 0.000 0.460 111 V N 3.737 123.705 119.914 0.091 0.000 2.304 111 V HA 0.611 4.731 4.120 -0.000 0.000 0.262 111 V C 0.297 176.467 176.094 0.127 0.000 1.061 111 V CA -0.233 62.123 62.300 0.092 0.000 0.872 111 V CB 0.444 32.319 31.823 0.086 0.000 1.077 111 V HN 0.921 nan 8.190 nan 0.000 0.480 112 S N 3.013 118.805 115.700 0.153 0.000 2.618 112 S HA 0.481 4.951 4.470 -0.000 0.000 0.277 112 S C 0.745 175.428 174.600 0.139 0.000 1.138 112 S CA 0.101 58.412 58.200 0.184 0.000 0.844 112 S CB 2.337 65.752 63.200 0.359 0.000 1.127 112 S HN 0.675 nan 8.310 nan 0.000 0.474 113 S N 1.273 117.025 115.700 0.087 0.000 2.556 113 S HA 0.489 4.959 4.470 -0.000 0.000 0.216 113 S C 0.734 175.348 174.600 0.024 0.000 0.970 113 S CA 0.046 58.275 58.200 0.048 0.000 0.912 113 S CB -0.165 63.048 63.200 0.022 0.000 0.790 113 S HN 1.048 nan 8.310 nan 0.000 0.504 114 A N 1.664 124.490 122.820 0.010 0.000 2.351 114 A HA 0.652 4.972 4.320 -0.000 0.000 0.257 114 A C 0.455 178.068 177.584 0.049 0.000 1.087 114 A CA -0.403 51.567 52.037 -0.111 0.000 0.798 114 A CB 0.322 18.984 19.000 -0.563 0.000 1.033 114 A HN 0.289 nan 8.150 nan 0.000 0.488 115 S N 0.357 116.067 115.700 0.017 0.000 2.580 115 S HA 0.301 4.770 4.470 -0.000 0.000 0.274 115 S C 0.529 175.266 174.600 0.228 0.000 1.329 115 S CA -0.210 58.051 58.200 0.101 0.000 1.036 115 S CB 0.596 63.828 63.200 0.053 0.000 0.919 115 S HN 0.743 nan 8.310 nan 0.000 0.515 116 T N 3.341 118.036 114.554 0.236 0.000 2.867 116 T HA 0.124 4.474 4.350 -0.000 0.000 0.297 116 T C 0.054 174.898 174.700 0.240 0.000 0.989 116 T CA 0.489 62.755 62.100 0.277 0.000 1.159 116 T CB -0.034 68.939 68.868 0.176 0.000 0.928 116 T HN 0.420 nan 8.240 nan 0.000 0.538 117 K N 2.339 122.922 120.400 0.304 0.000 2.507 117 K HA 0.559 4.879 4.320 -0.000 0.000 0.252 117 K C 0.126 176.848 176.600 0.203 0.000 0.943 117 K CA -0.550 55.864 56.287 0.212 0.000 0.808 117 K CB 1.305 33.910 32.500 0.175 0.000 1.142 117 K HN 0.652 nan 8.250 nan 0.000 0.426 118 G N 4.467 113.357 108.800 0.151 0.000 2.432 118 G HA2 0.314 4.274 3.960 -0.000 0.000 0.257 118 G HA3 0.314 4.274 3.960 -0.000 0.000 0.257 118 G C -2.327 172.579 174.900 0.009 0.000 1.238 118 G CA -1.047 44.110 45.100 0.095 0.000 0.838 118 G HN 0.501 nan 8.290 nan 0.000 0.547 119 P HA 0.231 nan 4.420 nan 0.000 0.277 119 P C -0.092 177.145 177.300 -0.104 0.000 1.240 119 P CA -0.396 62.679 63.100 -0.041 0.000 0.798 119 P CB 1.447 33.097 31.700 -0.083 0.000 0.979 120 S N 0.341 115.943 115.700 -0.163 0.000 2.578 120 S HA 0.508 4.978 4.470 -0.000 0.000 0.283 120 S C -0.096 174.174 174.600 -0.551 0.000 1.195 120 S CA -0.781 57.204 58.200 -0.359 0.000 1.050 120 S CB 0.970 63.911 63.200 -0.432 0.000 1.012 120 S HN 0.246 nan 8.310 nan 0.000 0.511 121 V N 2.797 122.368 119.914 -0.571 0.000 2.417 121 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 121 V C -1.298 174.490 176.094 -0.509 0.000 1.024 121 V CA -0.535 61.510 62.300 -0.425 0.000 0.861 121 V CB 0.612 32.301 31.823 -0.223 0.000 0.985 121 V HN 0.811 nan 8.190 nan 0.000 0.436 122 F N 6.391 126.356 119.950 0.025 0.000 2.482 122 F HA 0.616 5.143 4.527 -0.000 0.000 0.331 122 F C -2.111 173.717 175.800 0.047 0.000 1.115 122 F CA -3.067 54.953 58.000 0.032 0.000 0.955 122 F CB 1.752 40.772 39.000 0.034 0.000 1.136 122 F HN 0.296 nan 8.300 nan 0.000 0.452 123 P HA 0.248 nan 4.420 nan 0.000 0.274 123 P C -0.839 176.568 177.300 0.178 0.000 1.231 123 P CA -0.249 62.965 63.100 0.189 0.000 0.790 123 P CB 1.137 32.933 31.700 0.161 0.000 0.951 124 L N 1.589 122.918 121.223 0.176 0.000 2.313 124 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 124 L C 0.707 177.639 176.870 0.102 0.000 1.028 124 L CA -0.953 53.962 54.840 0.125 0.000 0.871 124 L CB 0.752 42.881 42.059 0.116 0.000 1.242 124 L HN 0.368 nan 8.230 nan 0.000 0.434 125 A N 4.804 127.673 122.820 0.081 0.000 2.488 125 A HA 0.509 4.829 4.320 -0.000 0.000 0.249 125 A C -2.033 175.576 177.584 0.041 0.000 1.083 125 A CA -0.822 51.255 52.037 0.066 0.000 0.768 125 A CB -0.437 18.596 19.000 0.056 0.000 1.017 125 A HN 0.431 nan 8.150 nan 0.000 0.496 126 P HA 0.200 nan 4.420 nan 0.000 0.270 126 P C 0.241 177.549 177.300 0.014 0.000 1.223 126 P CA -0.140 62.969 63.100 0.015 0.000 0.785 126 P CB 0.646 32.355 31.700 0.016 0.000 0.923 136 A N 0.611 123.403 122.820 -0.047 0.000 2.605 136 A HA 0.952 5.272 4.320 -0.000 0.000 0.294 136 A C -1.518 176.009 177.584 -0.095 0.000 1.062 136 A CA -0.328 51.677 52.037 -0.052 0.000 0.682 136 A CB 1.274 20.255 19.000 -0.033 0.000 1.278 136 A HN 1.565 nan 8.150 nan 0.000 0.410 137 A N 0.937 123.704 122.820 -0.088 0.000 2.350 137 A HA 0.880 5.200 4.320 -0.000 0.000 0.324 137 A C -0.497 177.020 177.584 -0.112 0.000 1.118 137 A CA -0.314 51.652 52.037 -0.119 0.000 0.783 137 A CB 0.753 19.705 19.000 -0.080 0.000 1.236 137 A HN 2.213 nan 8.150 nan 0.000 0.457 138 L N 0.140 121.257 121.223 -0.177 0.000 2.469 138 L HA 1.055 5.395 4.340 -0.000 0.000 0.256 138 L C -0.222 176.586 176.870 -0.104 0.000 1.006 138 L CA -0.369 54.408 54.840 -0.104 0.000 0.832 138 L CB 1.979 43.981 42.059 -0.096 0.000 1.421 138 L HN 1.219 nan 8.230 nan 0.000 0.410 139 G N -0.056 108.838 108.800 0.156 0.000 2.494 139 G HA2 0.516 4.476 3.960 -0.000 0.000 0.308 139 G HA3 0.516 4.476 3.960 -0.000 0.000 0.308 139 G C -2.014 173.178 174.900 0.487 0.000 1.263 139 G CA -0.399 44.970 45.100 0.448 0.000 0.840 139 G HN 0.799 nan 8.290 nan 0.000 0.479 140 c N -0.515 118.335 118.600 0.416 0.000 2.563 140 c HA 0.752 5.322 4.570 -0.000 0.000 0.314 140 c C -0.573 173.622 174.090 0.174 0.000 1.199 140 c CA -0.546 55.909 56.329 0.210 0.000 1.564 140 c CB 0.920 43.453 42.510 0.038 0.000 2.173 140 c HN 0.779 nan 8.230 nan 0.000 0.485 141 L N 4.100 125.420 121.223 0.162 0.000 2.265 141 L HA 0.676 5.016 4.340 -0.000 0.000 0.289 141 L C -0.612 176.323 176.870 0.108 0.000 1.033 141 L CA 0.153 55.093 54.840 0.167 0.000 0.814 141 L CB 1.139 43.338 42.059 0.233 0.000 1.203 141 L HN 0.499 nan 8.230 nan 0.000 0.423 142 V N 5.988 125.967 119.914 0.109 0.000 2.259 142 V HA 0.392 4.512 4.120 -0.000 0.000 0.267 142 V C 0.175 176.387 176.094 0.196 0.000 1.051 142 V CA -0.599 61.744 62.300 0.071 0.000 0.830 142 V CB 0.470 32.308 31.823 0.026 0.000 1.080 142 V HN 0.757 nan 8.190 nan 0.000 0.467 143 K N 2.917 123.396 120.400 0.132 0.000 2.164 143 K HA 0.398 4.718 4.320 -0.000 0.000 0.258 143 K C -0.551 176.142 176.600 0.155 0.000 0.951 143 K CA -0.488 55.901 56.287 0.170 0.000 0.844 143 K CB 0.915 33.545 32.500 0.216 0.000 1.099 143 K HN 0.587 nan 8.250 nan 0.000 0.435 144 D N 2.185 122.652 120.400 0.112 0.000 2.848 144 D HA -0.218 4.422 4.640 -0.000 0.000 0.245 144 D C -1.298 175.069 176.300 0.111 0.000 1.122 144 D CA 1.211 55.251 54.000 0.067 0.000 0.769 144 D CB -1.380 39.463 40.800 0.072 0.000 1.025 144 D HN 0.505 nan 8.370 nan 0.000 0.423 145 Y N -1.344 118.992 120.300 0.060 0.000 2.524 145 Y HA 0.800 5.350 4.550 -0.000 0.000 0.344 145 Y C -1.119 174.927 175.900 0.243 0.000 1.012 145 Y CA -1.779 56.315 58.100 -0.011 0.000 1.068 145 Y CB 1.641 39.899 38.460 -0.337 0.000 1.249 145 Y HN -0.026 nan 8.280 nan 0.000 0.468 146 F N 4.413 124.503 119.950 0.233 0.000 2.622 146 F HA 0.654 5.181 4.527 0.000 0.000 0.318 146 F C -3.000 173.022 175.800 0.371 0.000 1.135 146 F CA -2.003 56.182 58.000 0.308 0.000 1.015 146 F CB 2.370 41.480 39.000 0.184 0.000 1.275 146 F HN 0.465 nan 8.300 nan 0.000 0.457 147 P HA 0.234 nan 4.420 nan 0.000 0.310 147 P C -1.182 176.062 177.300 -0.093 0.000 1.309 147 P CA -0.381 62.238 63.100 -0.801 0.000 0.769 147 P CB 0.984 32.109 31.700 -0.958 0.000 1.327 148 Q N -0.153 119.458 119.800 -0.316 0.000 2.421 148 Q HA 0.252 4.592 4.340 -0.000 0.000 0.255 148 Q C -1.856 174.086 176.000 -0.098 0.000 1.013 148 Q CA -0.618 55.069 55.803 -0.194 0.000 0.895 148 Q CB -0.470 28.035 28.738 -0.389 0.000 1.271 148 Q HN 0.411 nan 8.270 nan 0.000 0.460 149 P HA 0.403 nan 4.420 nan 0.000 0.291 149 P C -1.152 176.119 177.300 -0.049 0.000 1.304 149 P CA -0.710 62.365 63.100 -0.041 0.000 0.929 149 P CB 1.263 32.928 31.700 -0.058 0.000 1.317 150 V N -3.906 115.920 119.914 -0.146 0.000 2.919 150 V HA 0.787 4.907 4.120 -0.000 0.000 0.316 150 V C -0.474 175.547 176.094 -0.121 0.000 1.077 150 V CA -0.459 61.710 62.300 -0.218 0.000 0.977 150 V CB 1.517 33.030 31.823 -0.516 0.000 1.039 150 V HN 0.457 nan 8.190 nan 0.000 0.441 151 T N 2.623 117.110 114.554 -0.112 0.000 2.779 151 T HA 0.698 5.048 4.350 -0.000 0.000 0.280 151 T C -0.720 173.924 174.700 -0.094 0.000 0.987 151 T CA -0.241 61.812 62.100 -0.079 0.000 0.966 151 T CB 1.348 70.174 68.868 -0.069 0.000 0.933 151 T HN 0.741 nan 8.240 nan 0.000 0.442 152 V N 3.818 123.691 119.914 -0.068 0.000 2.656 152 V HA 0.798 4.918 4.120 -0.000 0.000 0.307 152 V C -0.203 175.850 176.094 -0.068 0.000 1.051 152 V CA -0.675 61.563 62.300 -0.104 0.000 0.893 152 V CB 2.081 33.865 31.823 -0.065 0.000 0.999 152 V HN 1.060 nan 8.190 nan 0.000 0.426 153 S N 2.588 118.202 115.700 -0.144 0.000 2.685 153 S HA 0.816 5.286 4.470 -0.000 0.000 0.282 153 S C -1.795 172.695 174.600 -0.185 0.000 1.159 153 S CA -0.875 57.303 58.200 -0.037 0.000 0.833 153 S CB 1.838 65.040 63.200 0.003 0.000 1.151 153 S HN 0.489 nan 8.310 nan 0.000 0.485 154 W N 0.642 121.963 121.300 0.035 0.000 2.666 154 W HA 0.589 5.249 4.660 -0.000 0.000 0.334 154 W C -0.361 176.196 176.519 0.064 0.000 1.051 154 W CA -0.191 57.189 57.345 0.058 0.000 1.224 154 W CB 0.742 30.243 29.460 0.069 0.000 1.405 154 W HN 0.801 nan 8.180 nan 0.000 0.513 155 N N 1.935 120.811 118.700 0.292 0.000 2.650 155 N HA -0.228 4.512 4.740 -0.000 0.000 0.272 155 N C 0.297 175.869 175.510 0.103 0.000 1.058 155 N CA 1.491 54.652 53.050 0.185 0.000 0.765 155 N CB -1.397 37.217 38.487 0.212 0.000 0.902 155 N HN 0.590 nan 8.380 nan 0.000 0.551 156 S N -1.963 113.767 115.700 0.050 0.000 3.295 156 S HA -0.225 4.245 4.470 -0.000 0.000 0.353 156 S C 1.495 176.115 174.600 0.034 0.000 1.155 156 S CA 2.218 60.432 58.200 0.023 0.000 0.996 156 S CB -1.387 61.823 63.200 0.017 0.000 0.932 156 S HN 1.579 nan 8.310 nan 0.000 0.556 157 G N -0.687 108.149 108.800 0.060 0.000 2.213 157 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.226 157 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.226 157 G C 0.810 175.756 174.900 0.077 0.000 0.992 157 G CA 0.776 45.914 45.100 0.063 0.000 0.632 157 G HN 1.530 nan 8.290 nan 0.000 0.511 158 A N -0.298 122.572 122.820 0.084 0.000 2.014 158 A HA 0.537 4.857 4.320 -0.000 0.000 0.218 158 A C 1.282 178.926 177.584 0.099 0.000 1.163 158 A CA 1.104 53.188 52.037 0.078 0.000 0.652 158 A CB 0.010 19.051 19.000 0.068 0.000 0.808 158 A HN 0.840 nan 8.150 nan 0.000 0.449 159 L N 0.730 122.043 121.223 0.150 0.000 2.276 159 L HA 0.280 4.620 4.340 -0.000 0.000 0.286 159 L C 0.640 177.588 176.870 0.131 0.000 1.061 159 L CA 0.016 54.950 54.840 0.156 0.000 0.807 159 L CB 1.559 43.762 42.059 0.239 0.000 1.177 159 L HN 0.392 nan 8.230 nan 0.000 0.429 160 T N -0.815 113.781 114.554 0.070 0.000 3.010 160 T HA 0.028 4.378 4.350 -0.000 0.000 0.252 160 T C 0.664 175.364 174.700 0.000 0.000 0.963 160 T CA -0.139 61.987 62.100 0.044 0.000 0.952 160 T CB 0.350 69.236 68.868 0.029 0.000 1.182 160 T HN 0.442 nan 8.240 nan 0.000 0.495 161 S N 0.798 116.492 115.700 -0.009 0.000 2.545 161 S HA 0.465 4.935 4.470 -0.000 0.000 0.275 161 S C 1.523 176.083 174.600 -0.066 0.000 1.299 161 S CA 0.529 58.711 58.200 -0.031 0.000 1.048 161 S CB 0.102 63.293 63.200 -0.015 0.000 0.938 161 S HN 0.974 nan 8.310 nan 0.000 0.496 162 G N 2.782 111.544 108.800 -0.064 0.000 2.166 162 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 162 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 162 G C 0.096 174.939 174.900 -0.096 0.000 0.986 162 G CA 0.363 45.420 45.100 -0.072 0.000 0.683 162 G HN 0.972 nan 8.290 nan 0.000 0.527 163 V N 1.616 121.471 119.914 -0.100 0.000 2.461 163 V HA 0.470 4.590 4.120 -0.000 0.000 0.275 163 V C 0.299 176.377 176.094 -0.027 0.000 1.047 163 V CA -0.475 61.774 62.300 -0.086 0.000 0.955 163 V CB 1.469 33.281 31.823 -0.019 0.000 0.988 163 V HN 0.376 nan 8.190 nan 0.000 0.471 164 H N 2.781 121.851 119.070 0.001 0.000 2.970 164 H HA 0.377 4.933 4.556 -0.000 0.000 0.315 164 H C -0.701 174.683 175.328 0.093 0.000 0.992 164 H CA -0.322 55.724 56.048 -0.004 0.000 1.363 164 H CB 1.806 31.569 29.762 0.001 0.000 1.532 164 H HN 0.605 nan 8.280 nan 0.000 0.514 165 T N 6.151 120.804 114.554 0.165 0.000 2.770 165 T HA 0.239 4.589 4.350 -0.000 0.000 0.297 165 T C 0.107 174.898 174.700 0.152 0.000 0.997 165 T CA -0.390 61.841 62.100 0.219 0.000 0.949 165 T CB -0.128 68.834 68.868 0.157 0.000 0.941 165 T HN 0.206 nan 8.240 nan 0.000 0.457 166 F N 4.630 124.681 119.950 0.170 0.000 2.438 166 F HA 0.329 4.856 4.527 0.000 0.000 0.356 166 F C -1.638 174.235 175.800 0.122 0.000 1.099 166 F CA -2.281 55.803 58.000 0.140 0.000 1.185 166 F CB 0.322 39.386 39.000 0.107 0.000 1.115 166 F HN 0.349 nan 8.300 nan 0.000 0.526 167 P HA 0.024 nan 4.420 nan 0.000 0.263 167 P C -0.604 176.830 177.300 0.223 0.000 1.175 167 P CA -0.045 63.163 63.100 0.180 0.000 0.761 167 P CB 0.365 32.145 31.700 0.135 0.000 0.794 168 A N 3.394 126.340 122.820 0.210 0.000 2.448 168 A HA 0.227 4.547 4.320 -0.000 0.000 0.239 168 A C 0.078 177.800 177.584 0.230 0.000 1.080 168 A CA -0.163 52.021 52.037 0.245 0.000 0.779 168 A CB 0.149 19.314 19.000 0.275 0.000 1.026 168 A HN 0.450 nan 8.150 nan 0.000 0.499 169 V N 2.344 122.374 119.914 0.194 0.000 2.532 169 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 169 V C -0.506 175.622 176.094 0.057 0.000 1.041 169 V CA -0.706 61.666 62.300 0.119 0.000 0.926 169 V CB 1.375 33.239 31.823 0.067 0.000 0.992 169 V HN 0.849 nan 8.190 nan 0.000 0.457 170 L N 6.501 127.703 121.223 -0.034 0.000 2.257 170 L HA 0.508 4.848 4.340 -0.000 0.000 0.290 170 L C 0.012 176.774 176.870 -0.181 0.000 1.044 170 L CA 0.400 55.076 54.840 -0.274 0.000 0.810 170 L CB 1.239 43.145 42.059 -0.254 0.000 1.193 170 L HN 0.748 nan 8.230 nan 0.000 0.425 171 Q N 2.178 121.854 119.800 -0.207 0.000 2.230 171 Q HA 0.273 4.613 4.340 -0.000 0.000 0.248 171 Q C 1.340 177.261 176.000 -0.132 0.000 0.915 171 Q CA 0.191 55.917 55.803 -0.128 0.000 0.900 171 Q CB 1.454 30.133 28.738 -0.100 0.000 1.229 171 Q HN 0.843 nan 8.270 nan 0.000 0.439 172 S N 0.470 116.116 115.700 -0.090 0.000 2.400 172 S HA -0.298 4.172 4.470 -0.000 0.000 0.234 172 S C 1.865 176.409 174.600 -0.093 0.000 1.049 172 S CA 1.711 59.863 58.200 -0.080 0.000 1.039 172 S CB -0.630 62.537 63.200 -0.055 0.000 0.856 172 S HN 0.781 nan 8.310 nan 0.000 0.465 173 S N 1.397 117.039 115.700 -0.096 0.000 2.419 173 S HA 0.181 4.651 4.470 -0.000 0.000 0.235 173 S C 1.788 176.296 174.600 -0.153 0.000 1.019 173 S CA 1.171 59.308 58.200 -0.105 0.000 0.982 173 S CB -0.915 62.233 63.200 -0.088 0.000 0.789 173 S HN 1.519 nan 8.310 nan 0.000 0.490 174 G N -0.024 108.662 108.800 -0.189 0.000 2.192 174 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.193 174 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.193 174 G C -0.112 174.610 174.900 -0.296 0.000 0.999 174 G CA -0.018 44.927 45.100 -0.259 0.000 0.659 174 G HN 0.499 nan 8.290 nan 0.000 0.503 175 L N -0.400 120.683 121.223 -0.234 0.000 2.416 175 L HA 0.794 5.134 4.340 -0.000 0.000 0.263 175 L C 0.370 177.037 176.870 -0.338 0.000 1.065 175 L CA -1.445 53.300 54.840 -0.159 0.000 0.798 175 L CB 0.767 42.783 42.059 -0.071 0.000 1.267 175 L HN 0.100 nan 8.230 nan 0.000 0.467 176 Y N -0.831 119.280 120.300 -0.315 0.000 2.549 176 Y HA 0.574 5.124 4.550 -0.000 0.000 0.339 176 Y C 0.027 175.603 175.900 -0.541 0.000 1.053 176 Y CA -0.435 57.333 58.100 -0.553 0.000 1.105 176 Y CB 2.270 40.075 38.460 -1.090 0.000 1.258 176 Y HN 0.382 nan 8.280 nan 0.000 0.478 177 S N 2.277 117.942 115.700 -0.059 0.000 2.566 177 S HA 0.738 5.208 4.470 -0.000 0.000 0.273 177 S C -1.966 172.763 174.600 0.215 0.000 1.157 177 S CA -0.616 57.651 58.200 0.113 0.000 0.938 177 S CB 0.534 63.780 63.200 0.077 0.000 1.087 177 S HN 0.550 nan 8.310 nan 0.000 0.474 178 L N 1.348 122.749 121.223 0.297 0.000 2.403 178 L HA 0.988 5.328 4.340 -0.000 0.000 0.253 178 L C -0.657 176.338 176.870 0.209 0.000 1.045 178 L CA -0.566 54.426 54.840 0.254 0.000 0.845 178 L CB 1.406 43.638 42.059 0.288 0.000 1.447 178 L HN 0.422 nan 8.230 nan 0.000 0.411 179 S N -0.332 115.497 115.700 0.216 0.000 2.570 179 S HA 0.823 5.293 4.470 -0.000 0.000 0.286 179 S C -0.970 173.813 174.600 0.304 0.000 1.099 179 S CA -0.652 57.670 58.200 0.204 0.000 0.913 179 S CB 1.727 64.989 63.200 0.104 0.000 1.085 179 S HN 0.872 nan 8.310 nan 0.000 0.480 180 S N 1.164 117.060 115.700 0.325 0.000 2.513 180 S HA 0.813 5.283 4.470 -0.000 0.000 0.299 180 S C -1.065 173.788 174.600 0.421 0.000 1.087 180 S CA -0.584 57.883 58.200 0.445 0.000 1.012 180 S CB 0.661 64.195 63.200 0.558 0.000 1.044 180 S HN 0.631 nan 8.310 nan 0.000 0.485 181 V N 2.286 122.395 119.914 0.326 0.000 2.789 181 V HA 0.800 4.920 4.120 -0.000 0.000 0.311 181 V C -0.842 175.180 176.094 -0.120 0.000 1.073 181 V CA -0.840 61.524 62.300 0.106 0.000 0.921 181 V CB 1.427 33.322 31.823 0.121 0.000 1.009 181 V HN 0.591 nan 8.190 nan 0.000 0.426 182 V N 2.468 122.132 119.914 -0.417 0.000 2.487 182 V HA 0.556 4.676 4.120 -0.000 0.000 0.298 182 V C 0.392 176.259 176.094 -0.378 0.000 1.028 182 V CA -0.265 61.715 62.300 -0.534 0.000 0.860 182 V CB 2.157 33.366 31.823 -1.023 0.000 0.991 182 V HN 1.097 nan 8.190 nan 0.000 0.427 183 T N 2.227 116.635 114.554 -0.243 0.000 2.727 183 T HA 0.620 4.970 4.350 -0.000 0.000 0.298 183 T C -0.241 174.334 174.700 -0.208 0.000 0.942 183 T CA -0.509 61.483 62.100 -0.181 0.000 0.997 183 T CB 0.846 69.660 68.868 -0.089 0.000 0.917 183 T HN 0.764 nan 8.240 nan 0.000 0.487 184 V N 0.540 120.310 119.914 -0.240 0.000 2.994 184 V HA 0.807 4.927 4.120 -0.000 0.000 0.318 184 V C -2.930 173.119 176.094 -0.075 0.000 1.085 184 V CA -3.403 58.777 62.300 -0.200 0.000 0.998 184 V CB 1.160 32.749 31.823 -0.391 0.000 1.063 184 V HN 0.522 nan 8.190 nan 0.000 0.447 185 P HA 0.252 nan 4.420 nan 0.000 0.267 185 P C 0.879 178.194 177.300 0.025 0.000 1.205 185 P CA 0.266 63.374 63.100 0.014 0.000 0.765 185 P CB 0.910 32.631 31.700 0.036 0.000 0.828 186 S N 2.106 117.813 115.700 0.012 0.000 2.393 186 S HA -0.281 4.189 4.470 -0.000 0.000 0.234 186 S C 2.030 176.651 174.600 0.036 0.000 1.064 186 S CA 2.136 60.346 58.200 0.016 0.000 1.088 186 S CB -1.088 62.118 63.200 0.010 0.000 0.939 186 S HN 0.707 nan 8.310 nan 0.000 0.448 187 S N 1.532 117.254 115.700 0.036 0.000 2.393 187 S HA -0.182 4.288 4.470 -0.000 0.000 0.234 187 S C 1.091 175.725 174.600 0.057 0.000 1.064 187 S CA 1.703 59.927 58.200 0.040 0.000 1.088 187 S CB -0.552 62.668 63.200 0.034 0.000 0.939 187 S HN 0.442 nan 8.310 nan 0.000 0.448 188 S N 1.547 117.303 115.700 0.092 0.000 4.069 188 S HA 0.391 4.861 4.470 -0.000 0.000 0.192 188 S C 0.179 174.866 174.600 0.145 0.000 1.441 188 S CA -0.196 58.071 58.200 0.112 0.000 0.994 188 S CB -0.289 63.010 63.200 0.163 0.000 1.456 188 S HN 0.485 nan 8.310 nan 0.000 0.458 189 L N 0.296 121.573 121.223 0.089 0.000 3.122 189 L HA 0.433 4.773 4.340 -0.000 0.000 0.274 189 L C 1.476 178.373 176.870 0.046 0.000 1.222 189 L CA -0.249 54.642 54.840 0.085 0.000 1.028 189 L CB 0.527 42.630 42.059 0.074 0.000 1.386 189 L HN 0.577 nan 8.230 nan 0.000 0.578 190 G N -1.348 107.466 108.800 0.024 0.000 3.601 190 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.192 190 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.192 190 G C 0.734 175.628 174.900 -0.011 0.000 1.184 190 G CA 0.826 45.931 45.100 0.008 0.000 0.891 190 G HN 0.102 nan 8.290 nan 0.000 0.706 191 T N -0.699 113.841 114.554 -0.023 0.000 3.234 191 T HA 0.219 4.569 4.350 -0.000 0.000 0.235 191 T C 0.607 175.247 174.700 -0.100 0.000 0.971 191 T CA 0.479 62.553 62.100 -0.043 0.000 1.292 191 T CB 0.060 68.914 68.868 -0.024 0.000 0.994 191 T HN -0.004 nan 8.240 nan 0.000 0.412 192 Q N 1.995 121.692 119.800 -0.171 0.000 2.340 192 Q HA 0.301 4.641 4.340 -0.000 0.000 0.249 192 Q C -0.460 175.244 176.000 -0.493 0.000 0.957 192 Q CA 0.271 55.842 55.803 -0.387 0.000 0.882 192 Q CB 1.330 29.701 28.738 -0.611 0.000 1.235 192 Q HN 0.500 nan 8.270 nan 0.000 0.439 193 T N 2.459 116.738 114.554 -0.459 0.000 2.963 193 T HA 0.401 4.751 4.350 -0.000 0.000 0.343 193 T C -1.189 173.395 174.700 -0.194 0.000 1.146 193 T CA -0.515 61.433 62.100 -0.253 0.000 1.016 193 T CB -0.412 68.396 68.868 -0.101 0.000 1.046 193 T HN 0.249 nan 8.240 nan 0.000 0.496 194 Y N 4.754 125.133 120.300 0.132 0.000 2.365 194 Y HA 0.543 5.093 4.550 -0.000 0.000 0.340 194 Y C 0.534 176.617 175.900 0.304 0.000 1.016 194 Y CA -1.199 57.044 58.100 0.237 0.000 1.196 194 Y CB 0.506 39.097 38.460 0.220 0.000 1.167 194 Y HN 0.509 nan 8.280 nan 0.000 0.509 195 I N 4.227 125.057 120.570 0.433 0.000 2.436 195 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 195 I C -0.602 175.463 176.117 -0.086 0.000 1.010 195 I CA -0.906 60.493 61.300 0.166 0.000 1.098 195 I CB 1.256 39.297 38.000 0.068 0.000 1.266 195 I HN 0.672 nan 8.210 nan 0.000 0.434 196 c N 4.035 122.311 118.600 -0.540 0.000 2.330 196 c HA 0.524 5.094 4.570 -0.000 0.000 0.344 196 c C -0.100 173.671 174.090 -0.532 0.000 1.273 196 c CA -0.680 54.988 56.329 -1.102 0.000 1.879 196 c CB -0.502 41.018 42.510 -1.649 0.000 2.376 196 c HN 0.839 nan 8.230 nan 0.000 0.534 197 N N 3.113 121.540 118.700 -0.454 0.000 2.609 197 N HA 0.455 5.195 4.740 -0.000 0.000 0.234 197 N C -0.982 174.394 175.510 -0.224 0.000 1.001 197 N CA -0.426 52.474 53.050 -0.250 0.000 0.926 197 N CB 1.479 39.868 38.487 -0.163 0.000 1.130 197 N HN 0.628 nan 8.380 nan 0.000 0.510 198 V N 2.399 122.193 119.914 -0.201 0.000 2.364 198 V HA 0.263 4.383 4.120 -0.000 0.000 0.272 198 V C -0.020 175.996 176.094 -0.131 0.000 1.036 198 V CA -0.683 61.513 62.300 -0.173 0.000 0.880 198 V CB 0.790 32.505 31.823 -0.180 0.000 0.991 198 V HN 0.704 nan 8.190 nan 0.000 0.460 199 N N 3.605 122.234 118.700 -0.118 0.000 2.354 199 N HA 0.299 5.039 4.740 -0.000 0.000 0.287 199 N C -1.232 174.238 175.510 -0.066 0.000 1.016 199 N CA -0.501 52.498 53.050 -0.086 0.000 0.871 199 N CB 1.442 39.881 38.487 -0.081 0.000 1.299 199 N HN 0.866 nan 8.380 nan 0.000 0.482 200 H N 4.090 123.060 119.070 -0.168 0.000 2.736 200 H HA 0.127 4.683 4.556 -0.000 0.000 0.271 200 H C 0.573 175.832 175.328 -0.115 0.000 1.184 200 H CA -0.289 55.650 56.048 -0.183 0.000 1.378 200 H CB 1.034 30.671 29.762 -0.209 0.000 1.428 200 H HN 0.675 nan 8.280 nan 0.000 0.500 201 K N 3.588 123.806 120.400 -0.303 0.000 2.034 201 K HA -0.114 4.206 4.320 -0.000 0.000 0.214 201 K C -0.944 175.450 176.600 -0.344 0.000 1.051 201 K CA 1.663 57.791 56.287 -0.265 0.000 0.931 201 K CB -0.436 31.946 32.500 -0.196 0.000 0.715 201 K HN 0.446 nan 8.250 nan 0.000 0.446 202 P HA -0.106 nan 4.420 nan 0.000 0.223 202 P C 0.584 177.733 177.300 -0.253 0.000 1.144 202 P CA 1.355 64.211 63.100 -0.407 0.000 0.783 202 P CB 0.163 31.591 31.700 -0.453 0.000 0.771 203 S N -3.566 111.981 115.700 -0.254 0.000 2.666 203 S HA 0.175 4.645 4.470 -0.000 0.000 0.239 203 S C 0.491 175.088 174.600 -0.005 0.000 1.031 203 S CA -0.344 57.858 58.200 0.004 0.000 1.015 203 S CB -1.045 62.295 63.200 0.233 0.000 0.981 203 S HN -0.028 nan 8.310 nan 0.000 0.547 204 N N 1.237 119.898 118.700 -0.064 0.000 2.727 204 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 204 N C -1.054 174.445 175.510 -0.019 0.000 1.048 204 N CA 1.079 54.102 53.050 -0.045 0.000 0.714 204 N CB -1.421 37.045 38.487 -0.035 0.000 0.959 204 N HN 0.475 nan 8.380 nan 0.000 0.544 205 T N 0.666 115.221 114.554 0.001 0.000 2.806 205 T HA 0.385 4.735 4.350 -0.000 0.000 0.290 205 T C 0.342 175.027 174.700 -0.026 0.000 0.966 205 T CA -0.074 62.030 62.100 0.006 0.000 1.060 205 T CB 1.512 70.408 68.868 0.047 0.000 0.927 205 T HN 0.150 nan 8.240 nan 0.000 0.485 206 K N 3.192 123.568 120.400 -0.040 0.000 2.690 206 K HA 0.495 4.815 4.320 -0.000 0.000 0.243 206 K C -1.745 174.818 176.600 -0.061 0.000 0.982 206 K CA -0.454 55.800 56.287 -0.054 0.000 0.955 206 K CB 0.737 33.208 32.500 -0.049 0.000 1.185 206 K HN 0.368 nan 8.250 nan 0.000 0.467 207 V N 3.599 123.464 119.914 -0.081 0.000 2.448 207 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 207 V C -0.725 175.305 176.094 -0.106 0.000 1.025 207 V CA -0.812 61.435 62.300 -0.089 0.000 0.859 207 V CB 1.786 33.547 31.823 -0.103 0.000 0.988 207 V HN 0.701 nan 8.190 nan 0.000 0.431 208 D N 3.588 123.935 120.400 -0.088 0.000 2.192 208 D HA 0.623 5.263 4.640 -0.000 0.000 0.246 208 D C -0.374 175.875 176.300 -0.083 0.000 1.042 208 D CA -0.542 53.400 54.000 -0.096 0.000 0.847 208 D CB 2.058 42.819 40.800 -0.065 0.000 1.186 208 D HN 0.345 nan 8.370 nan 0.000 0.461 209 K N 1.532 121.870 120.400 -0.104 0.000 2.637 209 K HA 0.245 4.565 4.320 -0.000 0.000 0.248 209 K C -0.989 175.607 176.600 -0.006 0.000 0.971 209 K CA -0.861 55.391 56.287 -0.059 0.000 0.858 209 K CB 1.082 33.536 32.500 -0.077 0.000 1.170 209 K HN 0.081 nan 8.250 nan 0.000 0.443 210 K N 2.335 122.759 120.400 0.039 0.000 2.451 210 K HA 0.255 4.575 4.320 -0.000 0.000 0.280 210 K C -1.010 175.668 176.600 0.129 0.000 1.020 210 K CA -0.130 56.213 56.287 0.094 0.000 1.008 210 K CB 0.668 33.209 32.500 0.068 0.000 0.917 210 K HN 0.310 nan 8.250 nan 0.000 0.478 211 V N 5.140 125.180 119.914 0.209 0.000 2.588 211 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 211 V C -1.406 174.813 176.094 0.209 0.000 1.042 211 V CA -0.139 62.291 62.300 0.216 0.000 0.877 211 V CB 1.261 33.258 31.823 0.289 0.000 0.996 211 V HN 1.071 nan 8.190 nan 0.000 0.425 212 E N 5.758 126.048 120.200 0.150 0.000 2.458 212 E HA 0.688 5.038 4.350 -0.000 0.000 0.278 212 E C -3.014 173.643 176.600 0.094 0.000 1.004 212 E CA -2.005 54.471 56.400 0.126 0.000 0.823 212 E CB 1.488 31.247 29.700 0.098 0.000 1.396 212 E HN 0.456 nan 8.360 nan 0.000 0.463 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.134 63.100 0.056 0.000 0.800 213 P CB 0.000 31.730 31.700 0.049 0.000 0.726