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 3n85_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFSIW WSWIHWVRQA PGKGLEWVAS DATA SEQUENCE IPSSGWTSYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARWWSSAD DATA SEQUENCE YWGQGTLVTV SSASTKGPSV FPLAPSSXXX XXXXXXGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKVEPK 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 0.000 176.569 176.600 -0.052 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.700 29.700 0.000 0.000 0.812 2 V N 3.710 123.519 119.914 -0.177 0.000 2.470 2 V HA 0.250 4.370 4.120 0.000 0.000 0.276 2 V C 0.021 175.949 176.094 -0.278 0.000 1.040 2 V CA 0.637 62.712 62.300 -0.375 0.000 1.008 2 V CB 1.022 32.177 31.823 -1.113 0.000 0.990 2 V HN 0.146 nan 8.190 nan 0.000 0.477 3 Q N 4.709 124.485 119.800 -0.040 0.000 2.389 3 Q HA 0.636 4.977 4.340 0.000 0.000 0.277 3 Q C -1.429 174.645 176.000 0.124 0.000 1.082 3 Q CA -0.809 55.030 55.803 0.060 0.000 0.810 3 Q CB 3.253 32.019 28.738 0.046 0.000 1.374 3 Q HN 0.591 nan 8.270 nan 0.000 0.422 4 L N 1.897 123.204 121.223 0.140 0.000 2.342 4 L HA 0.486 4.826 4.340 0.000 0.000 0.276 4 L C -0.875 176.047 176.870 0.087 0.000 0.997 4 L CA -0.780 54.128 54.840 0.112 0.000 0.838 4 L CB 1.879 44.013 42.059 0.126 0.000 1.224 4 L HN 0.275 nan 8.230 nan 0.000 0.416 5 V N 3.404 123.350 119.914 0.053 0.000 2.293 5 V HA 0.234 4.354 4.120 0.000 0.000 0.275 5 V C 0.130 176.258 176.094 0.057 0.000 1.021 5 V CA -0.622 61.713 62.300 0.058 0.000 0.815 5 V CB 1.261 33.110 31.823 0.043 0.000 1.025 5 V HN 0.765 nan 8.190 nan 0.000 0.448 6 E N 4.161 124.411 120.200 0.083 0.000 2.248 6 E HA 0.814 5.164 4.350 0.000 0.000 0.272 6 E C -0.303 176.363 176.600 0.111 0.000 1.008 6 E CA -0.623 55.846 56.400 0.116 0.000 0.856 6 E CB 2.099 31.897 29.700 0.163 0.000 1.120 6 E HN 0.581 nan 8.360 nan 0.000 0.397 7 S N -0.153 115.620 115.700 0.122 0.000 2.656 7 S HA 0.696 5.166 4.470 0.000 0.000 0.273 7 S C 0.524 175.161 174.600 0.062 0.000 1.168 7 S CA -0.299 57.947 58.200 0.076 0.000 0.817 7 S CB 1.225 64.457 63.200 0.053 0.000 1.146 7 S HN 1.268 nan 8.310 nan 0.000 0.475 8 G N -0.622 108.187 108.800 0.014 0.000 2.211 8 G HA2 0.083 4.043 3.960 0.000 0.000 0.201 8 G HA3 0.083 4.043 3.960 0.000 0.000 0.201 8 G C 0.760 175.619 174.900 -0.068 0.000 0.997 8 G CA 0.208 45.292 45.100 -0.026 0.000 0.652 8 G HN 1.516 nan 8.290 nan 0.000 0.500 9 G N -0.436 108.332 108.800 -0.052 0.000 2.583 9 G HA2 0.707 4.667 3.960 0.000 0.000 0.275 9 G HA3 0.707 4.667 3.960 0.000 0.000 0.275 9 G C 0.927 175.786 174.900 -0.069 0.000 1.342 9 G CA 1.430 46.488 45.100 -0.070 0.000 1.030 9 G HN 1.944 nan 8.290 nan 0.000 0.520 10 G N -1.920 106.840 108.800 -0.066 0.000 2.265 10 G HA2 0.350 4.310 3.960 0.000 0.000 0.246 10 G HA3 0.350 4.310 3.960 0.000 0.000 0.246 10 G C -1.292 173.569 174.900 -0.065 0.000 1.299 10 G CA -0.123 44.935 45.100 -0.070 0.000 1.117 10 G HN 1.407 nan 8.290 nan 0.000 0.485 11 L N 0.816 122.005 121.223 -0.056 0.000 2.307 11 L HA 0.816 5.157 4.340 0.000 0.000 0.282 11 L C 0.327 177.194 176.870 -0.005 0.000 1.051 11 L CA -0.538 54.288 54.840 -0.024 0.000 0.804 11 L CB 1.553 43.612 42.059 0.000 0.000 1.197 11 L HN 1.478 nan 8.230 nan 0.000 0.431 12 V N 1.692 121.614 119.914 0.015 0.000 2.888 12 V HA 0.602 4.722 4.120 0.000 0.000 0.309 12 V C -0.657 175.461 176.094 0.040 0.000 1.114 12 V CA -1.020 61.287 62.300 0.010 0.000 0.940 12 V CB 1.477 33.285 31.823 -0.024 0.000 1.021 12 V HN 0.788 nan 8.190 nan 0.000 0.426 13 Q N 3.114 122.935 119.800 0.034 0.000 2.373 13 Q HA 0.444 4.785 4.340 0.000 0.000 0.255 13 Q C -2.542 173.478 176.000 0.033 0.000 0.980 13 Q CA -1.205 54.623 55.803 0.042 0.000 0.882 13 Q CB 0.157 28.913 28.738 0.031 0.000 1.249 13 Q HN 0.575 nan 8.270 nan 0.000 0.438 14 P HA -0.046 nan 4.420 nan 0.000 0.265 14 P C 0.568 177.881 177.300 0.023 0.000 1.187 14 P CA 1.343 64.464 63.100 0.035 0.000 0.766 14 P CB 0.465 32.188 31.700 0.037 0.000 0.820 15 G N 1.458 110.271 108.800 0.022 0.000 2.267 15 G HA2 -0.200 3.760 3.960 0.000 0.000 0.257 15 G HA3 -0.200 3.760 3.960 0.000 0.000 0.257 15 G C 0.698 175.599 174.900 0.001 0.000 0.998 15 G CA 0.055 45.163 45.100 0.013 0.000 0.620 15 G HN 0.902 nan 8.290 nan 0.000 0.529 16 G N -0.152 108.647 108.800 -0.002 0.000 2.621 16 G HA2 0.677 4.637 3.960 0.000 0.000 0.271 16 G HA3 0.677 4.637 3.960 0.000 0.000 0.271 16 G C 0.358 175.234 174.900 -0.040 0.000 1.236 16 G CA 1.096 46.184 45.100 -0.020 0.000 0.958 16 G HN 1.721 nan 8.290 nan 0.000 0.512 17 S N -1.720 113.941 115.700 -0.064 0.000 2.671 17 S HA 0.816 5.286 4.470 0.000 0.000 0.299 17 S C -1.258 173.260 174.600 -0.136 0.000 1.116 17 S CA -0.746 57.389 58.200 -0.107 0.000 0.912 17 S CB 2.098 65.233 63.200 -0.108 0.000 1.130 17 S HN 1.069 nan 8.310 nan 0.000 0.501 18 L N 0.428 121.530 121.223 -0.202 0.000 2.591 18 L HA 0.597 4.937 4.340 0.000 0.000 0.257 18 L C -1.151 175.545 176.870 -0.291 0.000 0.935 18 L CA -0.285 54.423 54.840 -0.220 0.000 0.873 18 L CB 2.221 44.144 42.059 -0.226 0.000 1.397 18 L HN 1.002 nan 8.230 nan 0.000 0.414 19 R N 3.831 124.189 120.500 -0.237 0.000 2.494 19 R HA 0.784 5.124 4.340 0.000 0.000 0.305 19 R C -1.720 174.465 176.300 -0.192 0.000 0.959 19 R CA -0.688 55.268 56.100 -0.241 0.000 0.864 19 R CB 1.247 31.436 30.300 -0.184 0.000 1.159 19 R HN 0.719 nan 8.270 nan 0.000 0.446 20 L N 2.749 123.824 121.223 -0.247 0.000 2.307 20 L HA 0.437 4.777 4.340 0.000 0.000 0.284 20 L C -0.159 176.785 176.870 0.123 0.000 1.023 20 L CA -0.689 54.059 54.840 -0.153 0.000 0.810 20 L CB 2.063 43.861 42.059 -0.436 0.000 1.231 20 L HN 0.610 nan 8.230 nan 0.000 0.423 21 S N 0.969 116.811 115.700 0.237 0.000 2.617 21 S HA 0.422 4.892 4.470 0.000 0.000 0.283 21 S C -0.543 174.220 174.600 0.272 0.000 1.189 21 S CA -0.580 57.783 58.200 0.272 0.000 1.036 21 S CB 1.771 65.103 63.200 0.219 0.000 1.014 21 S HN 0.736 nan 8.310 nan 0.000 0.522 22 c N 3.049 121.711 118.600 0.103 0.000 3.123 22 c HA 0.702 5.272 4.570 0.000 0.000 0.284 22 c C 0.124 174.162 174.090 -0.086 0.000 1.076 22 c CA -0.624 55.708 56.329 0.004 0.000 1.416 22 c CB -1.678 40.740 42.510 -0.154 0.000 1.841 22 c HN 0.950 nan 8.230 nan 0.000 0.501 23 A N 3.672 126.459 122.820 -0.055 0.000 2.366 23 A HA 0.769 5.089 4.320 0.000 0.000 0.272 23 A C 0.420 177.946 177.584 -0.097 0.000 1.135 23 A CA 0.353 52.338 52.037 -0.086 0.000 0.804 23 A CB 0.531 19.504 19.000 -0.044 0.000 1.064 23 A HN 1.713 nan 8.150 nan 0.000 0.499 24 A N 2.381 125.090 122.820 -0.186 0.000 2.325 24 A HA 0.794 5.115 4.320 0.000 0.000 0.333 24 A C 0.217 177.649 177.584 -0.254 0.000 1.155 24 A CA 0.037 51.900 52.037 -0.291 0.000 0.814 24 A CB 0.780 19.335 19.000 -0.742 0.000 1.206 24 A HN 1.863 nan 8.150 nan 0.000 0.482 25 S N 0.126 115.726 115.700 -0.166 0.000 2.541 25 S HA 0.737 5.207 4.470 0.000 0.000 0.280 25 S C 0.415 175.000 174.600 -0.024 0.000 1.112 25 S CA 0.028 58.163 58.200 -0.108 0.000 0.925 25 S CB 1.389 64.559 63.200 -0.050 0.000 1.067 25 S HN 2.601 nan 8.310 nan 0.000 0.479 26 G N 0.681 109.479 108.800 -0.003 0.000 2.195 26 G HA2 -0.055 3.905 3.960 0.000 0.000 0.224 26 G HA3 -0.055 3.905 3.960 0.000 0.000 0.224 26 G C -0.228 174.800 174.900 0.214 0.000 0.990 26 G CA 0.325 45.470 45.100 0.075 0.000 0.639 26 G HN 2.036 nan 8.290 nan 0.000 0.514 27 F N -0.745 119.193 119.950 -0.019 0.000 2.719 27 F HA 0.786 5.313 4.527 0.000 0.000 0.309 27 F C -0.524 175.331 175.800 0.092 0.000 1.138 27 F CA -1.041 56.985 58.000 0.044 0.000 0.943 27 F CB 0.790 39.810 39.000 0.033 0.000 1.304 27 F HN 0.066 nan 8.300 nan 0.000 0.445 28 S N 2.617 118.427 115.700 0.183 0.000 2.465 28 S HA 0.403 4.873 4.470 0.000 0.000 0.279 28 S C 1.340 176.036 174.600 0.159 0.000 1.201 28 S CA -0.622 57.658 58.200 0.133 0.000 1.053 28 S CB 0.619 64.079 63.200 0.435 0.000 0.953 28 S HN 0.677 nan 8.310 nan 0.000 0.488 29 I N 2.737 123.263 120.570 -0.073 0.000 2.286 29 I HA -0.197 3.973 4.170 0.000 0.000 0.248 29 I C 2.125 178.320 176.117 0.129 0.000 1.115 29 I CA 1.135 62.474 61.300 0.064 0.000 1.392 29 I CB -0.108 37.864 38.000 -0.047 0.000 1.065 29 I HN 0.792 nan 8.210 nan 0.000 0.418 30 W N 1.063 122.259 121.300 -0.174 0.000 2.318 30 W HA -0.266 4.394 4.660 0.000 0.000 0.313 30 W C 1.946 178.237 176.519 -0.381 0.000 1.221 30 W CA 1.644 58.754 57.345 -0.392 0.000 1.266 30 W CB -0.490 28.547 29.460 -0.704 0.000 1.150 30 W HN 0.206 nan 8.180 nan 0.000 0.496 31 W N 0.311 121.751 121.300 0.233 0.000 2.905 31 W HA 0.063 4.723 4.660 0.000 0.000 0.251 31 W C 1.562 178.180 176.519 0.165 0.000 1.305 31 W CA -0.012 57.424 57.345 0.152 0.000 1.465 31 W CB -0.659 28.919 29.460 0.197 0.000 1.122 31 W HN -0.380 nan 8.180 nan 0.000 0.659 32 S N -0.353 115.575 115.700 0.380 0.000 2.646 32 S HA 0.246 4.717 4.470 0.000 0.000 0.273 32 S C -1.360 173.462 174.600 0.370 0.000 1.168 32 S CA -0.310 58.148 58.200 0.430 0.000 1.013 32 S CB 0.787 64.319 63.200 0.553 0.000 1.098 32 S HN 0.117 nan 8.310 nan 0.000 0.544 33 W N 2.283 123.707 121.300 0.207 0.000 2.516 33 W HA 0.469 5.129 4.660 0.000 0.000 0.293 33 W C -1.995 174.547 176.519 0.038 0.000 1.006 33 W CA -1.310 56.078 57.345 0.072 0.000 1.483 33 W CB -0.094 29.421 29.460 0.092 0.000 1.316 33 W HN 0.240 nan 8.180 nan 0.000 0.411 34 I N 5.946 126.575 120.570 0.097 0.000 2.396 34 I HA 0.247 4.417 4.170 0.000 0.000 0.292 34 I C 0.406 176.283 176.117 -0.401 0.000 0.999 34 I CA -0.470 60.772 61.300 -0.097 0.000 1.310 34 I CB 0.812 38.773 38.000 -0.066 0.000 1.404 34 I HN 0.301 nan 8.210 nan 0.000 0.496 35 H N 4.330 123.256 119.070 -0.240 0.000 2.637 35 H HA 0.283 4.839 4.556 0.000 0.000 0.363 35 H C -1.345 173.797 175.328 -0.309 0.000 1.131 35 H CA -0.480 55.460 56.048 -0.179 0.000 1.183 35 H CB 1.745 31.435 29.762 -0.121 0.000 1.637 35 H HN 0.505 nan 8.280 nan 0.000 0.531 36 W N 1.944 123.213 121.300 -0.052 0.000 2.469 36 W HA 0.488 5.148 4.660 0.000 0.000 0.320 36 W C -0.521 175.968 176.519 -0.051 0.000 1.086 36 W CA -0.506 56.826 57.345 -0.023 0.000 1.211 36 W CB 1.530 30.993 29.460 0.004 0.000 1.298 36 W HN 0.149 nan 8.180 nan 0.000 0.525 37 V N 4.294 124.418 119.914 0.350 0.000 2.686 37 V HA 0.539 4.659 4.120 0.000 0.000 0.306 37 V C -0.183 176.092 176.094 0.300 0.000 1.065 37 V CA -1.283 61.201 62.300 0.306 0.000 0.894 37 V CB 1.616 33.674 31.823 0.392 0.000 1.004 37 V HN 0.618 nan 8.190 nan 0.000 0.424 38 R N 3.298 123.849 120.500 0.085 0.000 2.902 38 R HA 0.847 5.187 4.340 0.000 0.000 0.258 38 R C -0.835 175.450 176.300 -0.024 0.000 1.071 38 R CA -0.931 55.056 56.100 -0.187 0.000 1.024 38 R CB 2.111 31.959 30.300 -0.753 0.000 1.184 38 R HN 0.613 nan 8.270 nan 0.000 0.492 39 Q N 1.320 121.075 119.800 -0.076 0.000 2.961 39 Q HA 0.334 4.674 4.340 0.000 0.000 0.223 39 Q C -1.409 174.587 176.000 -0.006 0.000 0.859 39 Q CA -0.391 55.429 55.803 0.029 0.000 0.771 39 Q CB 1.780 30.611 28.738 0.154 0.000 1.389 39 Q HN 0.868 nan 8.270 nan 0.000 0.460 40 A N 3.901 126.715 122.820 -0.010 0.000 2.520 40 A HA 0.348 4.668 4.320 0.000 0.000 0.235 40 A C -2.232 175.373 177.584 0.035 0.000 1.065 40 A CA -0.647 51.398 52.037 0.013 0.000 0.764 40 A CB -0.245 18.769 19.000 0.024 0.000 1.002 40 A HN 0.521 nan 8.150 nan 0.000 0.502 41 P HA 0.238 nan 4.420 nan 0.000 0.263 41 P C 0.754 178.085 177.300 0.051 0.000 1.195 41 P CA 1.920 65.052 63.100 0.053 0.000 0.762 41 P CB 0.356 32.096 31.700 0.066 0.000 0.799 42 G N 1.658 110.487 108.800 0.048 0.000 2.272 42 G HA2 -0.210 3.750 3.960 0.000 0.000 0.280 42 G HA3 -0.210 3.750 3.960 0.000 0.000 0.280 42 G C -0.044 174.879 174.900 0.038 0.000 1.067 42 G CA -0.094 45.032 45.100 0.043 0.000 0.902 42 G HN 0.493 nan 8.290 nan 0.000 0.500 43 K N -1.013 119.410 120.400 0.039 0.000 2.469 43 K HA 0.717 5.037 4.320 0.000 0.000 0.268 43 K C 0.856 177.480 176.600 0.040 0.000 1.027 43 K CA -0.160 56.149 56.287 0.038 0.000 0.893 43 K CB 1.343 33.865 32.500 0.038 0.000 1.460 43 K HN 0.449 nan 8.250 nan 0.000 0.449 44 G N 0.348 109.172 108.800 0.040 0.000 2.653 44 G HA2 0.359 4.319 3.960 0.000 0.000 0.265 44 G HA3 0.359 4.319 3.960 0.000 0.000 0.265 44 G C -0.188 174.750 174.900 0.063 0.000 1.237 44 G CA -0.584 44.542 45.100 0.044 0.000 0.946 44 G HN 0.329 nan 8.290 nan 0.000 0.522 45 L N -0.051 121.217 121.223 0.074 0.000 2.397 45 L HA 0.359 4.699 4.340 0.000 0.000 0.271 45 L C 0.513 177.464 176.870 0.135 0.000 1.148 45 L CA 0.005 54.916 54.840 0.119 0.000 0.825 45 L CB 1.042 43.179 42.059 0.130 0.000 1.117 45 L HN 0.527 nan 8.230 nan 0.000 0.456 46 E N 2.370 122.662 120.200 0.153 0.000 2.246 46 E HA 0.128 4.478 4.350 0.000 0.000 0.266 46 E C -1.562 175.175 176.600 0.228 0.000 0.880 46 E CA -0.806 55.693 56.400 0.164 0.000 0.762 46 E CB 1.431 31.188 29.700 0.095 0.000 1.180 46 E HN 0.480 nan 8.360 nan 0.000 0.416 47 W N 5.241 126.599 121.300 0.097 0.000 2.190 47 W HA 0.180 4.840 4.660 0.000 0.000 0.330 47 W C -0.296 176.301 176.519 0.130 0.000 1.299 47 W CA 0.068 57.481 57.345 0.114 0.000 1.215 47 W CB 0.913 30.421 29.460 0.079 0.000 1.147 47 W HN 0.373 nan 8.180 nan 0.000 0.563 48 V N 3.936 123.445 119.914 -0.674 0.000 2.950 48 V HA 0.543 4.663 4.120 0.000 0.000 0.231 48 V C 0.585 176.084 176.094 -0.992 0.000 1.205 48 V CA 0.692 62.676 62.300 -0.525 0.000 1.239 48 V CB -0.492 31.310 31.823 -0.035 0.000 1.050 48 V HN 0.714 nan 8.190 nan 0.000 0.498 49 A N -0.046 122.122 122.820 -1.087 0.000 2.599 49 A HA 0.844 5.164 4.320 0.000 0.000 0.290 49 A C -0.813 176.524 177.584 -0.412 0.000 1.101 49 A CA 0.277 51.827 52.037 -0.812 0.000 0.674 49 A CB 1.771 20.621 19.000 -0.249 0.000 1.277 49 A HN 0.644 nan 8.150 nan 0.000 0.419 50 S N -0.464 115.105 115.700 -0.219 0.000 2.607 50 S HA 0.889 5.359 4.470 0.000 0.000 0.273 50 S C -0.654 173.784 174.600 -0.269 0.000 1.148 50 S CA -0.166 57.934 58.200 -0.167 0.000 0.833 50 S CB 1.307 64.456 63.200 -0.085 0.000 1.130 50 S HN 1.926 nan 8.310 nan 0.000 0.470 51 I N -0.443 120.020 120.570 -0.179 0.000 3.486 51 I HA 0.649 4.820 4.170 0.000 0.000 0.316 51 I C -2.786 173.298 176.117 -0.055 0.000 1.230 51 I CA -2.132 59.072 61.300 -0.160 0.000 0.948 51 I CB 2.389 40.317 38.000 -0.120 0.000 1.340 51 I HN 0.620 nan 8.210 nan 0.000 0.474 52 P HA 0.114 nan 4.420 nan 0.000 0.534 52 P C 0.667 177.070 177.300 -1.495 0.000 0.968 52 P CA 0.828 63.293 63.100 -1.059 0.000 2.493 52 P CB 0.560 31.503 31.700 -1.262 0.000 1.147 53 S N 0.668 115.570 115.700 -1.331 0.000 2.348 53 S HA -0.162 4.309 4.470 0.000 0.000 0.221 53 S C 2.080 176.479 174.600 -0.334 0.000 1.033 53 S CA 2.129 59.803 58.200 -0.876 0.000 1.010 53 S CB -1.796 61.131 63.200 -0.456 0.000 0.891 53 S HN 0.187 nan 8.310 nan 0.000 0.442 54 S N 0.864 116.414 115.700 -0.249 0.000 2.481 54 S HA 0.307 4.777 4.470 0.000 0.000 0.231 54 S C 1.849 176.393 174.600 -0.094 0.000 0.996 54 S CA 0.957 59.082 58.200 -0.125 0.000 0.942 54 S CB -0.981 62.144 63.200 -0.126 0.000 0.768 54 S HN 1.666 nan 8.310 nan 0.000 0.520 55 G N -0.178 108.524 108.800 -0.164 0.000 2.179 55 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 55 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 55 G C -0.221 174.689 174.900 0.017 0.000 0.977 55 G CA 0.125 45.173 45.100 -0.087 0.000 0.641 55 G HN 0.666 nan 8.290 nan 0.000 0.533 56 W N 3.558 124.746 121.300 -0.186 0.000 2.446 56 W HA 0.547 5.207 4.660 0.000 0.000 0.316 56 W C 0.852 177.299 176.519 -0.121 0.000 1.376 56 W CA 0.070 57.326 57.345 -0.148 0.000 1.300 56 W CB 0.136 29.473 29.460 -0.205 0.000 1.351 56 W HN 0.558 nan 8.180 nan 0.000 0.530 57 T N 2.886 117.256 114.554 -0.306 0.000 2.855 57 T HA 0.678 5.028 4.350 0.000 0.000 0.281 57 T C -0.698 173.608 174.700 -0.657 0.000 1.007 57 T CA -0.842 60.960 62.100 -0.496 0.000 1.009 57 T CB 1.760 70.477 68.868 -0.252 0.000 0.983 57 T HN 0.319 nan 8.240 nan 0.000 0.455 58 S N 1.454 116.692 115.700 -0.770 0.000 2.538 58 S HA 0.716 5.186 4.470 0.000 0.000 0.288 58 S C -1.873 172.494 174.600 -0.388 0.000 1.108 58 S CA -0.697 57.256 58.200 -0.412 0.000 0.971 58 S CB 0.676 63.663 63.200 -0.355 0.000 1.041 58 S HN 0.679 nan 8.310 nan 0.000 0.483 59 Y N 0.998 121.404 120.300 0.177 0.000 2.512 59 Y HA 0.670 5.221 4.550 0.000 0.000 0.348 59 Y C 0.346 176.371 175.900 0.209 0.000 0.990 59 Y CA -1.052 57.078 58.100 0.050 0.000 1.033 59 Y CB 1.694 40.153 38.460 -0.001 0.000 1.259 59 Y HN 0.751 nan 8.280 nan 0.000 0.461 60 A N 1.443 124.399 122.820 0.225 0.000 2.409 60 A HA 0.164 4.484 4.320 0.000 0.000 0.262 60 A C 0.775 178.450 177.584 0.151 0.000 1.113 60 A CA -0.421 51.806 52.037 0.317 0.000 0.790 60 A CB 0.092 19.224 19.000 0.220 0.000 1.046 60 A HN 0.917 nan 8.150 nan 0.000 0.496 61 D N 1.584 122.077 120.400 0.156 0.000 2.220 61 D HA -0.200 4.441 4.640 0.000 0.000 0.198 61 D C 2.087 178.393 176.300 0.010 0.000 1.001 61 D CA 2.038 56.086 54.000 0.080 0.000 0.875 61 D CB -0.130 40.718 40.800 0.080 0.000 0.921 61 D HN 0.622 nan 8.370 nan 0.000 0.454 62 S N 0.055 115.754 115.700 -0.003 0.000 2.383 62 S HA -0.160 4.311 4.470 0.000 0.000 0.229 62 S C 1.837 176.329 174.600 -0.181 0.000 1.030 62 S CA 1.850 60.011 58.200 -0.065 0.000 1.002 62 S CB 0.021 63.193 63.200 -0.047 0.000 0.829 62 S HN 0.226 nan 8.310 nan 0.000 0.467 63 V N -1.586 118.162 119.914 -0.276 0.000 3.477 63 V HA 0.485 4.606 4.120 0.000 0.000 0.297 63 V C 0.436 176.302 176.094 -0.381 0.000 1.433 63 V CA -0.440 61.518 62.300 -0.570 0.000 1.052 63 V CB -0.609 30.456 31.823 -1.264 0.000 0.895 63 V HN 0.277 nan 8.190 nan 0.000 0.438 64 K N 1.459 121.744 120.400 -0.193 0.000 2.447 64 K HA 0.419 4.739 4.320 0.000 0.000 0.281 64 K C 1.307 177.805 176.600 -0.170 0.000 1.031 64 K CA 1.211 57.394 56.287 -0.174 0.000 1.019 64 K CB 0.218 32.697 32.500 -0.034 0.000 0.918 64 K HN 0.775 nan 8.250 nan 0.000 0.476 65 G N 4.012 112.678 108.800 -0.224 0.000 2.213 65 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 65 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 65 G C 0.851 175.694 174.900 -0.093 0.000 0.991 65 G CA 0.273 45.292 45.100 -0.136 0.000 0.629 65 G HN 0.706 nan 8.290 nan 0.000 0.517 66 R N -1.232 119.227 120.500 -0.069 0.000 2.221 66 R HA 0.377 4.717 4.340 0.000 0.000 0.195 66 R C 0.148 176.607 176.300 0.266 0.000 0.956 66 R CA 0.250 56.403 56.100 0.089 0.000 1.064 66 R CB 0.347 30.723 30.300 0.128 0.000 1.049 66 R HN 0.257 nan 8.270 nan 0.000 0.534 67 F N 1.175 120.973 119.950 -0.253 0.000 2.422 67 F HA 0.368 4.895 4.527 0.000 0.000 0.333 67 F C 0.198 175.811 175.800 -0.311 0.000 1.095 67 F CA -0.947 56.913 58.000 -0.233 0.000 1.038 67 F CB 1.939 40.854 39.000 -0.142 0.000 1.156 67 F HN -0.298 nan 8.300 nan 0.000 0.483 68 T N 4.817 119.376 114.554 0.008 0.000 2.815 68 T HA 0.473 4.823 4.350 0.000 0.000 0.289 68 T C -0.392 174.422 174.700 0.189 0.000 1.000 68 T CA -0.375 61.786 62.100 0.102 0.000 0.958 68 T CB 1.151 70.030 68.868 0.018 0.000 0.944 68 T HN 0.455 nan 8.240 nan 0.000 0.442 69 I N 3.771 124.564 120.570 0.372 0.000 2.440 69 I HA 0.634 4.805 4.170 0.000 0.000 0.294 69 I C 0.060 176.270 176.117 0.154 0.000 0.995 69 I CA 0.209 61.617 61.300 0.180 0.000 1.306 69 I CB 0.704 38.735 38.000 0.051 0.000 1.407 69 I HN 0.819 nan 8.210 nan 0.000 0.501 70 S N 5.478 121.287 115.700 0.183 0.000 2.643 70 S HA 0.923 5.393 4.470 0.000 0.000 0.270 70 S C -1.169 173.582 174.600 0.252 0.000 1.166 70 S CA -0.664 57.657 58.200 0.202 0.000 0.815 70 S CB 1.730 65.062 63.200 0.220 0.000 1.139 70 S HN 0.957 nan 8.310 nan 0.000 0.472 71 A N 0.658 123.642 122.820 0.274 0.000 2.517 71 A HA 0.691 5.011 4.320 0.000 0.000 0.297 71 A C -1.766 176.055 177.584 0.394 0.000 1.050 71 A CA -0.505 51.690 52.037 0.264 0.000 0.694 71 A CB 1.582 20.685 19.000 0.171 0.000 1.277 71 A HN 0.816 nan 8.150 nan 0.000 0.400 72 D N 1.906 122.497 120.400 0.317 0.000 2.274 72 D HA 0.300 4.940 4.640 0.000 0.000 0.239 72 D C 1.097 177.437 176.300 0.066 0.000 1.104 72 D CA 0.399 54.527 54.000 0.213 0.000 0.840 72 D CB 1.936 42.911 40.800 0.291 0.000 1.100 72 D HN 0.467 nan 8.370 nan 0.000 0.477 73 T N 1.916 116.396 114.554 -0.122 0.000 2.812 73 T HA -0.112 4.239 4.350 0.000 0.000 0.264 73 T C 1.667 176.268 174.700 -0.165 0.000 1.042 73 T CA 1.716 63.668 62.100 -0.247 0.000 1.140 73 T CB 0.142 68.508 68.868 -0.837 0.000 0.870 73 T HN 0.365 nan 8.240 nan 0.000 0.445 74 S N 1.235 116.846 115.700 -0.148 0.000 2.382 74 S HA -0.011 4.459 4.470 0.000 0.000 0.228 74 S C 1.943 176.511 174.600 -0.054 0.000 1.027 74 S CA 0.790 58.933 58.200 -0.095 0.000 0.991 74 S CB -0.147 63.005 63.200 -0.081 0.000 0.823 74 S HN 0.486 nan 8.310 nan 0.000 0.469 75 K N 1.207 121.591 120.400 -0.028 0.000 2.418 75 K HA 0.151 4.471 4.320 0.000 0.000 0.195 75 K C 0.296 176.865 176.600 -0.052 0.000 1.035 75 K CA 0.052 56.332 56.287 -0.013 0.000 1.003 75 K CB -0.515 32.015 32.500 0.050 0.000 0.793 75 K HN 0.286 nan 8.250 nan 0.000 0.494 76 N N 1.540 120.198 118.700 -0.071 0.000 2.696 76 N HA -0.138 4.602 4.740 0.000 0.000 0.256 76 N C -1.564 173.852 175.510 -0.157 0.000 1.031 76 N CA 0.864 53.846 53.050 -0.113 0.000 0.730 76 N CB -1.062 37.341 38.487 -0.141 0.000 0.894 76 N HN 0.084 nan 8.380 nan 0.000 0.544 77 T N -0.145 114.310 114.554 -0.165 0.000 2.952 77 T HA 0.779 5.129 4.350 0.000 0.000 0.305 77 T C -0.480 173.948 174.700 -0.454 0.000 1.064 77 T CA -0.014 61.901 62.100 -0.309 0.000 1.008 77 T CB 1.748 70.401 68.868 -0.359 0.000 1.078 77 T HN 0.449 nan 8.240 nan 0.000 0.459 78 A N 2.413 125.007 122.820 -0.378 0.000 2.312 78 A HA 0.855 5.175 4.320 0.000 0.000 0.326 78 A C -1.494 175.948 177.584 -0.236 0.000 1.172 78 A CA -0.553 51.346 52.037 -0.230 0.000 0.821 78 A CB 0.475 19.464 19.000 -0.018 0.000 1.166 78 A HN 0.766 nan 8.150 nan 0.000 0.493 79 Y N 0.284 120.734 120.300 0.250 0.000 2.562 79 Y HA 0.648 5.198 4.550 0.000 0.000 0.343 79 Y C -0.406 175.510 175.900 0.027 0.000 1.025 79 Y CA -1.104 57.092 58.100 0.160 0.000 1.082 79 Y CB 1.967 40.450 38.460 0.038 0.000 1.264 79 Y HN 0.501 nan 8.280 nan 0.000 0.478 80 L N 2.772 123.902 121.223 -0.156 0.000 2.377 80 L HA 0.469 4.810 4.340 0.000 0.000 0.270 80 L C -0.817 175.762 176.870 -0.485 0.000 0.991 80 L CA -0.688 53.819 54.840 -0.555 0.000 0.851 80 L CB 1.098 42.296 42.059 -1.436 0.000 1.218 80 L HN 0.689 nan 8.230 nan 0.000 0.420 81 Q N 4.098 123.699 119.800 -0.332 0.000 2.259 81 Q HA 0.842 5.182 4.340 0.000 0.000 0.246 81 Q C -1.681 173.997 176.000 -0.536 0.000 0.920 81 Q CA 0.143 55.743 55.803 -0.338 0.000 0.895 81 Q CB 1.175 29.800 28.738 -0.188 0.000 1.220 81 Q HN 0.695 nan 8.270 nan 0.000 0.439 82 L N 2.376 123.631 121.223 0.053 0.000 2.789 82 L HA 0.532 4.872 4.340 0.000 0.000 0.258 82 L C -0.933 175.977 176.870 0.067 0.000 0.966 82 L CA -0.855 54.033 54.840 0.080 0.000 0.916 82 L CB 1.880 43.964 42.059 0.041 0.000 1.475 82 L HN 0.868 nan 8.230 nan 0.000 0.418 83 R N 0.931 121.481 120.500 0.083 0.000 2.885 83 R HA 0.871 5.211 4.340 0.000 0.000 0.260 83 R C 0.425 176.773 176.300 0.079 0.000 1.107 83 R CA -0.173 55.967 56.100 0.068 0.000 0.978 83 R CB 1.553 31.886 30.300 0.055 0.000 1.227 83 R HN 0.543 nan 8.270 nan 0.000 0.473 84 A N 0.982 123.843 122.820 0.069 0.000 1.884 84 A HA -0.236 4.085 4.320 0.000 0.000 0.219 84 A C 1.595 179.229 177.584 0.084 0.000 1.197 84 A CA 1.940 54.023 52.037 0.076 0.000 0.637 84 A CB -0.908 18.129 19.000 0.063 0.000 0.827 84 A HN 0.852 nan 8.150 nan 0.000 0.450 85 E N -0.145 120.098 120.200 0.073 0.000 2.485 85 E HA -0.085 4.266 4.350 0.000 0.000 0.194 85 E C -0.167 176.489 176.600 0.094 0.000 1.098 85 E CA 0.746 57.189 56.400 0.071 0.000 0.878 85 E CB -0.299 29.431 29.700 0.050 0.000 0.939 85 E HN 0.551 nan 8.360 nan 0.000 0.503 86 D N 1.349 121.829 120.400 0.132 0.000 2.350 86 D HA 0.006 4.646 4.640 0.000 0.000 0.213 86 D C -0.120 176.336 176.300 0.260 0.000 1.031 86 D CA 0.338 54.472 54.000 0.223 0.000 0.861 86 D CB 0.297 41.252 40.800 0.259 0.000 0.926 86 D HN 0.034 nan 8.370 nan 0.000 0.520 87 T N 1.628 116.285 114.554 0.171 0.000 2.761 87 T HA 0.466 4.816 4.350 0.000 0.000 0.287 87 T C 0.201 174.980 174.700 0.132 0.000 0.931 87 T CA -0.045 62.150 62.100 0.159 0.000 1.164 87 T CB 0.742 69.683 68.868 0.122 0.000 0.876 87 T HN 0.092 nan 8.240 nan 0.000 0.534 88 A N 3.210 126.130 122.820 0.167 0.000 2.536 88 A HA 0.692 5.012 4.320 0.000 0.000 0.293 88 A C -1.182 176.432 177.584 0.050 0.000 1.119 88 A CA -0.753 51.300 52.037 0.025 0.000 0.654 88 A CB 0.999 19.883 19.000 -0.195 0.000 1.291 88 A HN 0.500 nan 8.150 nan 0.000 0.439 89 V N 1.289 121.159 119.914 -0.074 0.000 2.364 89 V HA 0.389 4.509 4.120 0.000 0.000 0.272 89 V C -1.286 174.650 176.094 -0.265 0.000 1.036 89 V CA -0.064 62.161 62.300 -0.126 0.000 0.880 89 V CB 0.304 32.011 31.823 -0.194 0.000 0.991 89 V HN 0.621 nan 8.190 nan 0.000 0.460 90 Y N 4.846 125.049 120.300 -0.163 0.000 2.326 90 Y HA 0.545 5.095 4.550 0.000 0.000 0.337 90 Y C -0.120 175.777 175.900 -0.006 0.000 1.023 90 Y CA -0.491 57.625 58.100 0.027 0.000 1.143 90 Y CB 0.873 39.411 38.460 0.132 0.000 1.183 90 Y HN 0.529 nan 8.280 nan 0.000 0.485 91 Y N 1.842 122.408 120.300 0.444 0.000 2.446 91 Y HA 0.547 5.098 4.550 0.000 0.000 0.338 91 Y C 0.211 176.172 175.900 0.102 0.000 1.055 91 Y CA -1.224 57.073 58.100 0.328 0.000 1.101 91 Y CB 1.300 40.025 38.460 0.442 0.000 1.221 91 Y HN 0.678 nan 8.280 nan 0.000 0.460 92 c N 0.760 119.284 118.600 -0.126 0.000 2.435 92 c HA 1.021 5.591 4.570 0.000 0.000 0.333 92 c C -0.122 173.714 174.090 -0.423 0.000 1.202 92 c CA -0.649 55.270 56.329 -0.684 0.000 1.830 92 c CB 0.219 41.919 42.510 -1.350 0.000 2.326 92 c HN 1.020 nan 8.230 nan 0.000 0.507 93 A N 2.796 125.289 122.820 -0.544 0.000 2.566 93 A HA 0.894 5.215 4.320 0.000 0.000 0.292 93 A C -0.906 176.483 177.584 -0.326 0.000 1.112 93 A CA -0.782 50.866 52.037 -0.649 0.000 0.707 93 A CB 1.341 19.442 19.000 -1.497 0.000 1.302 93 A HN 1.046 nan 8.150 nan 0.000 0.409 94 R N 0.552 120.903 120.500 -0.249 0.000 2.295 94 R HA 0.336 4.676 4.340 0.000 0.000 0.324 94 R C -1.140 175.183 176.300 0.039 0.000 0.968 94 R CA -0.499 55.569 56.100 -0.054 0.000 0.837 94 R CB 0.779 30.965 30.300 -0.190 0.000 1.133 94 R HN 0.799 nan 8.270 nan 0.000 0.450 95 W N 6.282 127.594 121.300 0.020 0.000 2.193 95 W HA 0.103 4.763 4.660 0.000 0.000 0.338 95 W C -1.140 175.504 176.519 0.208 0.000 1.310 95 W CA 0.383 57.740 57.345 0.021 0.000 1.243 95 W CB 0.423 29.909 29.460 0.044 0.000 1.165 95 W HN 0.606 nan 8.180 nan 0.000 0.566 96 W N 7.254 128.001 121.300 -0.921 0.000 3.800 96 W HA 0.353 5.013 4.660 0.000 0.000 0.299 96 W C 0.640 176.577 176.519 -0.969 0.000 1.231 96 W CA 0.174 57.007 57.345 -0.854 0.000 1.232 96 W CB 0.914 30.149 29.460 -0.375 0.000 1.291 96 W HN 0.621 nan 8.180 nan 0.000 0.514 97 S N 1.823 116.527 115.700 -1.660 0.000 4.148 97 S HA -0.313 4.157 4.470 0.000 0.000 0.515 97 S C 0.451 174.610 174.600 -0.734 0.000 1.828 97 S CA 2.159 59.642 58.200 -1.196 0.000 4.202 97 S CB -1.452 61.036 63.200 -1.187 0.000 0.562 97 S HN 0.942 nan 8.310 nan 0.000 0.454 98 S N 0.073 115.461 115.700 -0.521 0.000 2.631 98 S HA 0.652 5.122 4.470 0.000 0.000 0.159 98 S C -0.292 174.239 174.600 -0.116 0.000 0.896 98 S CA 0.603 58.722 58.200 -0.134 0.000 1.022 98 S CB 0.407 63.656 63.200 0.082 0.000 1.722 98 S HN 1.127 nan 8.310 nan 0.000 0.520 99 A N 1.679 124.357 122.820 -0.237 0.000 3.169 99 A HA 0.734 5.055 4.320 0.000 0.000 0.146 99 A C -0.528 176.994 177.584 -0.103 0.000 1.265 99 A CA 0.538 52.530 52.037 -0.076 0.000 2.339 99 A CB -0.035 18.982 19.000 0.029 0.000 2.810 99 A HN 0.451 nan 8.150 nan 0.000 1.169 100 D N -2.836 117.533 120.400 -0.051 0.000 1.810 100 D HA 0.143 4.783 4.640 0.000 0.000 0.468 100 D C -0.457 175.684 176.300 -0.265 0.000 1.071 100 D CA 0.364 54.228 54.000 -0.227 0.000 1.103 100 D CB -0.012 40.427 40.800 -0.600 0.000 1.846 100 D HN 0.340 nan 8.370 nan 0.000 0.522 101 Y N 0.239 120.484 120.300 -0.092 0.000 2.328 101 Y HA 0.524 5.074 4.550 0.000 0.000 0.337 101 Y C -0.444 175.454 175.900 -0.004 0.000 1.008 101 Y CA -0.796 57.296 58.100 -0.013 0.000 1.129 101 Y CB 1.100 39.490 38.460 -0.117 0.000 1.185 101 Y HN -0.096 nan 8.280 nan 0.000 0.476 102 W N 1.199 122.526 121.300 0.045 0.000 2.647 102 W HA 0.675 5.335 4.660 0.000 0.000 0.353 102 W C 0.435 177.001 176.519 0.079 0.000 1.080 102 W CA -1.155 56.205 57.345 0.024 0.000 1.208 102 W CB 1.152 30.572 29.460 -0.066 0.000 1.396 102 W HN 0.653 nan 8.180 nan 0.000 0.573 103 G N 0.953 109.941 108.800 0.314 0.000 2.616 103 G HA2 0.202 4.163 3.960 0.000 0.000 0.268 103 G HA3 0.202 4.163 3.960 0.000 0.000 0.268 103 G C 0.679 175.790 174.900 0.351 0.000 1.213 103 G CA -0.337 44.918 45.100 0.259 0.000 0.926 103 G HN 0.516 nan 8.290 nan 0.000 0.523 104 Q N -0.332 119.625 119.800 0.262 0.000 2.311 104 Q HA 0.192 4.532 4.340 0.000 0.000 0.203 104 Q C 0.885 177.087 176.000 0.336 0.000 0.954 104 Q CA 1.111 57.068 55.803 0.257 0.000 0.885 104 Q CB -0.320 28.510 28.738 0.154 0.000 0.963 104 Q HN 1.885 nan 8.270 nan 0.000 0.471 105 G N 0.779 109.733 108.800 0.257 0.000 3.322 105 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 105 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 105 G C -0.881 173.995 174.900 -0.040 0.000 1.015 105 G CA 0.000 45.051 45.100 -0.082 0.000 0.826 105 G HN 0.350 nan 8.290 nan 0.000 0.538 106 T N 1.231 115.780 114.554 -0.007 0.000 2.925 106 T HA 0.666 5.016 4.350 0.000 0.000 0.285 106 T C -0.070 174.642 174.700 0.021 0.000 1.021 106 T CA -0.562 61.554 62.100 0.027 0.000 1.042 106 T CB 1.205 70.113 68.868 0.066 0.000 1.037 106 T HN 1.476 nan 8.240 nan 0.000 0.481 107 L N 5.956 127.185 121.223 0.011 0.000 2.265 107 L HA 0.651 4.991 4.340 0.000 0.000 0.289 107 L C -1.025 175.860 176.870 0.026 0.000 1.033 107 L CA -0.341 54.514 54.840 0.024 0.000 0.814 107 L CB 0.955 43.008 42.059 -0.010 0.000 1.203 107 L HN 0.414 nan 8.230 nan 0.000 0.423 108 V N 4.109 124.077 119.914 0.090 0.000 2.370 108 V HA 0.494 4.614 4.120 0.000 0.000 0.279 108 V C 0.280 176.413 176.094 0.066 0.000 1.029 108 V CA -0.360 61.961 62.300 0.035 0.000 0.870 108 V CB 1.310 33.110 31.823 -0.038 0.000 0.984 108 V HN 0.848 nan 8.190 nan 0.000 0.451 109 T N 4.576 119.140 114.554 0.016 0.000 2.815 109 T HA 0.542 4.892 4.350 0.000 0.000 0.289 109 T C -0.783 173.951 174.700 0.057 0.000 1.000 109 T CA -0.458 61.661 62.100 0.033 0.000 0.958 109 T CB 1.158 70.004 68.868 -0.037 0.000 0.944 109 T HN 0.312 nan 8.240 nan 0.000 0.442 110 V N 5.087 125.056 119.914 0.093 0.000 2.334 110 V HA 0.669 4.789 4.120 0.000 0.000 0.267 110 V C 0.403 176.577 176.094 0.133 0.000 1.040 110 V CA -0.378 61.980 62.300 0.095 0.000 0.866 110 V CB 0.414 32.290 31.823 0.087 0.000 1.019 110 V HN 0.985 nan 8.190 nan 0.000 0.468 111 S N 2.913 118.709 115.700 0.159 0.000 2.596 111 S HA 0.472 4.942 4.470 0.000 0.000 0.270 111 S C 0.705 175.396 174.600 0.153 0.000 1.155 111 S CA -0.216 58.104 58.200 0.199 0.000 0.827 111 S CB 2.423 65.864 63.200 0.401 0.000 1.130 111 S HN 0.516 nan 8.310 nan 0.000 0.467 112 S N 1.067 116.827 115.700 0.099 0.000 2.503 112 S HA 0.373 4.843 4.470 0.000 0.000 0.217 112 S C 0.793 175.417 174.600 0.041 0.000 0.999 112 S CA 0.309 58.543 58.200 0.057 0.000 0.914 112 S CB -0.007 63.207 63.200 0.023 0.000 0.782 112 S HN 0.924 nan 8.310 nan 0.000 0.520 113 A N 2.461 125.284 122.820 0.006 0.000 2.445 113 A HA 0.524 4.844 4.320 0.000 0.000 0.242 113 A C 0.704 178.348 177.584 0.100 0.000 1.075 113 A CA -0.421 51.560 52.037 -0.094 0.000 0.777 113 A CB 0.173 18.855 19.000 -0.529 0.000 1.013 113 A HN 0.412 nan 8.150 nan 0.000 0.493 114 S N 0.835 116.583 115.700 0.080 0.000 2.693 114 S HA 0.520 4.990 4.470 0.000 0.000 0.276 114 S C 0.191 174.962 174.600 0.285 0.000 1.192 114 S CA -0.405 57.893 58.200 0.162 0.000 0.994 114 S CB 0.653 63.907 63.200 0.090 0.000 1.012 114 S HN 0.685 nan 8.310 nan 0.000 0.550 115 T N 1.993 116.695 114.554 0.246 0.000 2.853 115 T HA 0.304 4.654 4.350 0.000 0.000 0.298 115 T C -0.097 174.754 174.700 0.253 0.000 0.978 115 T CA 0.139 62.400 62.100 0.269 0.000 1.152 115 T CB 0.010 68.959 68.868 0.136 0.000 0.914 115 T HN 0.618 nan 8.240 nan 0.000 0.539 116 K N 2.105 122.715 120.400 0.350 0.000 2.324 116 K HA 0.604 4.924 4.320 0.000 0.000 0.253 116 K C 0.098 176.909 176.600 0.352 0.000 0.932 116 K CA -0.523 55.934 56.287 0.283 0.000 0.799 116 K CB 1.453 34.095 32.500 0.237 0.000 1.154 116 K HN 0.640 nan 8.250 nan 0.000 0.425 117 G N 4.052 113.005 108.800 0.255 0.000 2.415 117 G HA2 0.385 4.345 3.960 0.000 0.000 0.269 117 G HA3 0.385 4.345 3.960 0.000 0.000 0.269 117 G C -2.399 172.610 174.900 0.183 0.000 1.209 117 G CA -1.243 44.013 45.100 0.258 0.000 0.835 117 G HN 0.522 nan 8.290 nan 0.000 0.534 118 P HA 0.252 nan 4.420 nan 0.000 0.284 118 P C -0.322 176.948 177.300 -0.049 0.000 1.253 118 P CA -0.428 62.705 63.100 0.054 0.000 0.800 118 P CB 1.545 33.192 31.700 -0.090 0.000 0.961 119 S N 1.301 116.931 115.700 -0.116 0.000 2.462 119 S HA 0.493 4.963 4.470 0.000 0.000 0.294 119 S C -0.022 174.118 174.600 -0.766 0.000 1.144 119 S CA -0.782 57.194 58.200 -0.372 0.000 1.088 119 S CB 0.804 63.838 63.200 -0.277 0.000 1.009 119 S HN 0.222 nan 8.310 nan 0.000 0.484 120 V N 3.668 123.148 119.914 -0.722 0.000 2.394 120 V HA 0.534 4.654 4.120 0.000 0.000 0.282 120 V C -1.081 174.627 176.094 -0.643 0.000 1.031 120 V CA -0.567 61.391 62.300 -0.571 0.000 0.881 120 V CB 0.140 31.799 31.823 -0.274 0.000 0.982 120 V HN 0.820 nan 8.190 nan 0.000 0.451 121 F N 5.933 125.905 119.950 0.036 0.000 2.507 121 F HA 0.614 5.141 4.527 0.000 0.000 0.325 121 F C -2.165 173.668 175.800 0.056 0.000 1.116 121 F CA -3.087 54.938 58.000 0.042 0.000 0.930 121 F CB 1.780 40.806 39.000 0.043 0.000 1.146 121 F HN 0.287 nan 8.300 nan 0.000 0.447 122 P HA 0.227 nan 4.420 nan 0.000 0.275 122 P C -0.971 176.435 177.300 0.176 0.000 1.228 122 P CA -0.261 62.948 63.100 0.181 0.000 0.786 122 P CB 1.370 33.161 31.700 0.152 0.000 0.927 123 L N 2.308 123.637 121.223 0.175 0.000 2.324 123 L HA 0.516 4.857 4.340 0.000 0.000 0.274 123 L C 0.431 177.380 176.870 0.132 0.000 1.012 123 L CA -0.340 54.587 54.840 0.144 0.000 0.859 123 L CB 0.806 42.955 42.059 0.151 0.000 1.224 123 L HN 0.389 nan 8.230 nan 0.000 0.429 124 A N 5.130 128.013 122.820 0.105 0.000 2.301 124 A HA 0.899 5.220 4.320 0.000 0.000 0.312 124 A C -2.229 175.398 177.584 0.072 0.000 1.182 124 A CA -1.145 50.949 52.037 0.095 0.000 0.826 124 A CB 0.110 19.162 19.000 0.085 0.000 1.134 124 A HN 0.460 nan 8.150 nan 0.000 0.501 125 P HA 0.339 nan 4.420 nan 0.000 0.274 125 P C -0.065 177.262 177.300 0.044 0.000 1.237 125 P CA -0.121 63.010 63.100 0.051 0.000 0.793 125 P CB 1.188 32.917 31.700 0.049 0.000 0.977 126 S N -0.140 115.581 115.700 0.035 0.000 2.786 126 S HA 0.523 4.994 4.470 0.000 0.000 0.302 126 S C 0.453 175.068 174.600 0.025 0.000 1.080 126 S CA -0.661 57.557 58.200 0.029 0.000 0.925 126 S CB 0.140 63.355 63.200 0.024 0.000 1.325 126 S HN 0.420 nan 8.310 nan 0.000 0.576 138 G N -0.801 108.003 108.800 0.006 0.000 3.757 138 G HA2 -0.004 3.956 3.960 0.000 0.000 0.215 138 G HA3 -0.004 3.956 3.960 0.000 0.000 0.215 138 G C 0.671 175.572 174.900 0.002 0.000 1.411 138 G CA 1.587 46.689 45.100 0.004 0.000 0.896 138 G HN 2.078 nan 8.290 nan 0.000 0.581 139 T N 0.147 114.701 114.554 -0.001 0.000 2.921 139 T HA 0.828 5.178 4.350 0.000 0.000 0.297 139 T C -0.392 174.304 174.700 -0.008 0.000 1.013 139 T CA 0.895 62.990 62.100 -0.008 0.000 0.990 139 T CB 1.202 70.061 68.868 -0.016 0.000 1.023 139 T HN 1.890 nan 8.240 nan 0.000 0.447 140 A N 3.001 125.814 122.820 -0.012 0.000 2.384 140 A HA 1.000 5.320 4.320 0.000 0.000 0.312 140 A C -0.287 177.278 177.584 -0.032 0.000 1.113 140 A CA -0.642 51.390 52.037 -0.008 0.000 0.779 140 A CB 1.509 20.514 19.000 0.009 0.000 1.307 140 A HN 1.337 nan 8.150 nan 0.000 0.436 141 A N 0.361 123.169 122.820 -0.020 0.000 2.340 141 A HA 0.815 5.135 4.320 0.000 0.000 0.331 141 A C -0.726 176.847 177.584 -0.018 0.000 1.140 141 A CA -0.425 51.588 52.037 -0.039 0.000 0.801 141 A CB 0.627 19.625 19.000 -0.003 0.000 1.234 141 A HN 1.969 nan 8.150 nan 0.000 0.469 142 L N -0.823 120.365 121.223 -0.058 0.000 2.409 142 L HA 1.082 5.422 4.340 0.000 0.000 0.255 142 L C -0.036 176.859 176.870 0.041 0.000 1.027 142 L CA -0.072 54.778 54.840 0.017 0.000 0.834 142 L CB 1.530 43.618 42.059 0.048 0.000 1.426 142 L HN 1.372 nan 8.230 nan 0.000 0.411 143 G N -1.097 107.842 108.800 0.232 0.000 2.430 143 G HA2 0.550 4.510 3.960 0.000 0.000 0.300 143 G HA3 0.550 4.510 3.960 0.000 0.000 0.300 143 G C -1.863 173.287 174.900 0.416 0.000 1.330 143 G CA -0.396 44.978 45.100 0.458 0.000 0.813 143 G HN 0.850 nan 8.290 nan 0.000 0.487 144 c N -0.721 118.102 118.600 0.372 0.000 2.454 144 c HA 0.814 5.385 4.570 0.000 0.000 0.336 144 c C -0.404 173.788 174.090 0.170 0.000 1.189 144 c CA -0.506 55.930 56.329 0.178 0.000 1.877 144 c CB 1.077 43.583 42.510 -0.006 0.000 2.348 144 c HN 0.756 nan 8.230 nan 0.000 0.508 145 L N 2.881 124.193 121.223 0.149 0.000 2.316 145 L HA 0.618 4.958 4.340 0.000 0.000 0.280 145 L C -0.670 176.259 176.870 0.098 0.000 1.006 145 L CA 0.105 55.047 54.840 0.169 0.000 0.836 145 L CB 1.211 43.419 42.059 0.247 0.000 1.221 145 L HN 0.519 nan 8.230 nan 0.000 0.418 146 V N 5.747 125.721 119.914 0.101 0.000 2.284 146 V HA 0.387 4.508 4.120 0.000 0.000 0.260 146 V C 0.253 176.479 176.094 0.218 0.000 1.084 146 V CA -0.518 61.823 62.300 0.069 0.000 0.894 146 V CB 0.368 32.198 31.823 0.013 0.000 1.119 146 V HN 0.695 nan 8.190 nan 0.000 0.484 147 K N 3.019 123.525 120.400 0.175 0.000 2.207 147 K HA 0.363 4.683 4.320 0.000 0.000 0.255 147 K C -0.715 176.010 176.600 0.209 0.000 0.941 147 K CA -0.550 55.872 56.287 0.226 0.000 0.825 147 K CB 0.995 33.676 32.500 0.302 0.000 1.119 147 K HN 0.660 nan 8.250 nan 0.000 0.430 148 D N 2.511 122.991 120.400 0.134 0.000 3.437 148 D HA -0.217 4.423 4.640 0.000 0.000 0.243 148 D C -1.290 175.108 176.300 0.163 0.000 1.104 148 D CA 1.215 55.269 54.000 0.091 0.000 1.009 148 D CB -1.120 39.744 40.800 0.107 0.000 0.937 148 D HN 0.529 nan 8.370 nan 0.000 0.417 149 Y N -1.071 119.282 120.300 0.088 0.000 2.615 149 Y HA 0.812 5.363 4.550 0.000 0.000 0.341 149 Y C -1.425 174.623 175.900 0.247 0.000 1.089 149 Y CA -1.620 56.508 58.100 0.047 0.000 1.049 149 Y CB 1.729 40.029 38.460 -0.267 0.000 1.296 149 Y HN 0.021 nan 8.280 nan 0.000 0.470 150 F N 3.049 123.170 119.950 0.286 0.000 2.654 150 F HA 0.673 5.200 4.527 0.000 0.000 0.314 150 F C -3.050 173.002 175.800 0.420 0.000 1.116 150 F CA -1.831 56.355 58.000 0.311 0.000 1.017 150 F CB 2.426 41.546 39.000 0.199 0.000 1.285 150 F HN 0.439 nan 8.300 nan 0.000 0.448 151 P HA 0.259 nan 4.420 nan 0.000 0.310 151 P C -0.991 176.219 177.300 -0.150 0.000 1.309 151 P CA -0.304 62.300 63.100 -0.826 0.000 0.769 151 P CB 0.930 32.005 31.700 -1.043 0.000 1.327 152 E N 0.232 120.228 120.200 -0.340 0.000 2.418 152 E HA 0.125 4.475 4.350 0.000 0.000 0.261 152 E C -1.834 174.728 176.600 -0.065 0.000 1.070 152 E CA -0.525 55.753 56.400 -0.203 0.000 0.931 152 E CB -0.439 29.039 29.700 -0.370 0.000 0.954 152 E HN 0.405 nan 8.360 nan 0.000 0.439 153 P HA 0.364 nan 4.420 nan 0.000 0.290 153 P C -0.959 176.307 177.300 -0.056 0.000 1.302 153 P CA -0.698 62.387 63.100 -0.025 0.000 0.893 153 P CB 1.251 32.934 31.700 -0.028 0.000 1.272 154 V N -0.080 119.738 119.914 -0.160 0.000 2.604 154 V HA 0.421 4.541 4.120 0.000 0.000 0.305 154 V C -0.126 175.895 176.094 -0.123 0.000 1.043 154 V CA -0.244 61.901 62.300 -0.258 0.000 0.888 154 V CB 1.960 33.429 31.823 -0.590 0.000 0.995 154 V HN 0.547 nan 8.190 nan 0.000 0.429 155 T N 4.320 118.814 114.554 -0.101 0.000 2.758 155 T HA 0.569 4.919 4.350 0.000 0.000 0.285 155 T C -0.475 174.171 174.700 -0.090 0.000 0.981 155 T CA -0.308 61.752 62.100 -0.067 0.000 0.965 155 T CB 1.256 70.097 68.868 -0.046 0.000 0.927 155 T HN 0.358 nan 8.240 nan 0.000 0.448 156 V N 3.949 123.821 119.914 -0.070 0.000 2.409 156 V HA 0.717 4.837 4.120 0.000 0.000 0.291 156 V C 0.138 176.183 176.094 -0.082 0.000 1.020 156 V CA -0.782 61.448 62.300 -0.117 0.000 0.848 156 V CB 1.421 33.190 31.823 -0.090 0.000 0.990 156 V HN 1.047 nan 8.190 nan 0.000 0.430 157 S N 2.824 118.428 115.700 -0.160 0.000 2.667 157 S HA 0.827 5.297 4.470 0.000 0.000 0.292 157 S C -1.714 172.768 174.600 -0.197 0.000 1.126 157 S CA -0.850 57.319 58.200 -0.053 0.000 0.881 157 S CB 1.867 65.063 63.200 -0.008 0.000 1.132 157 S HN 0.504 nan 8.310 nan 0.000 0.492 158 W N 1.007 122.308 121.300 0.002 0.000 2.600 158 W HA 0.551 5.211 4.660 0.000 0.000 0.325 158 W C -0.197 176.343 176.519 0.035 0.000 1.034 158 W CA -0.330 57.028 57.345 0.021 0.000 1.226 158 W CB 0.799 30.263 29.460 0.007 0.000 1.379 158 W HN 0.821 nan 8.180 nan 0.000 0.466 159 N N 2.186 121.024 118.700 0.231 0.000 2.725 159 N HA -0.233 4.507 4.740 0.000 0.000 0.251 159 N C 0.050 175.616 175.510 0.093 0.000 1.031 159 N CA 1.585 54.731 53.050 0.159 0.000 0.720 159 N CB -1.675 36.934 38.487 0.202 0.000 0.930 159 N HN 0.560 nan 8.380 nan 0.000 0.543 160 S N -2.200 113.531 115.700 0.052 0.000 3.641 160 S HA -0.135 4.335 4.470 0.000 0.000 0.346 160 S C 1.311 175.936 174.600 0.041 0.000 1.074 160 S CA 1.835 60.053 58.200 0.029 0.000 1.026 160 S CB -1.553 61.660 63.200 0.021 0.000 0.908 160 S HN 1.637 nan 8.310 nan 0.000 0.479 161 G N -0.600 108.238 108.800 0.063 0.000 2.179 161 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 161 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 161 G C 0.868 175.809 174.900 0.068 0.000 0.977 161 G CA 0.960 46.099 45.100 0.064 0.000 0.641 161 G HN 1.676 nan 8.290 nan 0.000 0.533 162 A N -1.016 121.852 122.820 0.080 0.000 1.970 162 A HA 0.553 4.873 4.320 0.000 0.000 0.216 162 A C 1.233 178.862 177.584 0.074 0.000 1.170 162 A CA 1.643 53.722 52.037 0.070 0.000 0.645 162 A CB 0.072 19.115 19.000 0.072 0.000 0.816 162 A HN 1.311 nan 8.150 nan 0.000 0.447 163 L N 0.978 122.267 121.223 0.109 0.000 2.265 163 L HA 0.462 4.802 4.340 0.000 0.000 0.289 163 L C 0.961 177.856 176.870 0.042 0.000 1.033 163 L CA 0.821 55.703 54.840 0.070 0.000 0.814 163 L CB 1.353 43.465 42.059 0.088 0.000 1.203 163 L HN 0.352 nan 8.230 nan 0.000 0.423 164 T N -0.858 113.686 114.554 -0.017 0.000 3.138 164 T HA 0.177 4.527 4.350 0.000 0.000 0.245 164 T C 0.689 175.324 174.700 -0.109 0.000 0.982 164 T CA 0.506 62.585 62.100 -0.035 0.000 1.134 164 T CB -0.345 68.513 68.868 -0.018 0.000 1.032 164 T HN 0.601 nan 8.240 nan 0.000 0.442 165 S N 0.729 116.359 115.700 -0.117 0.000 2.545 165 S HA 0.561 5.031 4.470 0.000 0.000 0.275 165 S C 1.413 175.881 174.600 -0.221 0.000 1.299 165 S CA 0.155 58.262 58.200 -0.154 0.000 1.048 165 S CB 0.570 63.706 63.200 -0.107 0.000 0.938 165 S HN 1.578 nan 8.310 nan 0.000 0.496 166 G N 1.320 109.950 108.800 -0.284 0.000 2.254 166 G HA2 -0.231 3.730 3.960 0.000 0.000 0.225 166 G HA3 -0.231 3.730 3.960 0.000 0.000 0.225 166 G C -0.002 174.614 174.900 -0.473 0.000 1.003 166 G CA -0.159 44.739 45.100 -0.336 0.000 0.622 166 G HN 1.169 nan 8.290 nan 0.000 0.507 167 V N 3.373 123.007 119.914 -0.467 0.000 2.508 167 V HA 0.471 4.592 4.120 0.000 0.000 0.281 167 V C 0.047 175.848 176.094 -0.488 0.000 1.041 167 V CA -0.262 61.789 62.300 -0.416 0.000 1.016 167 V CB 1.081 32.763 31.823 -0.234 0.000 0.984 167 V HN 0.358 nan 8.190 nan 0.000 0.478 168 H N 2.600 121.587 119.070 -0.138 0.000 2.762 168 H HA 0.347 4.903 4.556 0.000 0.000 0.310 168 H C -0.223 174.992 175.328 -0.188 0.000 1.004 168 H CA -0.452 55.451 56.048 -0.241 0.000 1.267 168 H CB 1.708 31.226 29.762 -0.406 0.000 1.437 168 H HN 0.528 nan 8.280 nan 0.000 0.498 169 T N 5.277 119.824 114.554 -0.011 0.000 2.738 169 T HA 0.235 4.585 4.350 0.000 0.000 0.298 169 T C 0.491 175.190 174.700 -0.002 0.000 0.962 169 T CA -0.451 61.693 62.100 0.074 0.000 0.972 169 T CB -0.193 68.740 68.868 0.108 0.000 0.928 169 T HN 0.178 nan 8.240 nan 0.000 0.474 170 F N 5.009 125.033 119.950 0.123 0.000 2.459 170 F HA 0.301 4.828 4.527 0.000 0.000 0.346 170 F C -1.288 174.567 175.800 0.090 0.000 1.128 170 F CA -2.100 55.956 58.000 0.093 0.000 1.268 170 F CB 0.227 39.278 39.000 0.084 0.000 1.161 170 F HN 0.339 nan 8.300 nan 0.000 0.583 171 P HA 0.148 nan 4.420 nan 0.000 0.271 171 P C -0.766 176.655 177.300 0.201 0.000 1.220 171 P CA -0.308 62.900 63.100 0.180 0.000 0.768 171 P CB 0.629 32.412 31.700 0.139 0.000 0.848 172 A N 3.578 126.510 122.820 0.186 0.000 2.507 172 A HA 0.263 4.583 4.320 0.000 0.000 0.235 172 A C 0.108 177.834 177.584 0.237 0.000 1.070 172 A CA 0.019 52.189 52.037 0.223 0.000 0.768 172 A CB -0.077 19.051 19.000 0.215 0.000 1.011 172 A HN 0.414 nan 8.150 nan 0.000 0.502 173 V N 2.694 122.740 119.914 0.220 0.000 2.540 173 V HA 0.324 4.444 4.120 0.000 0.000 0.302 173 V C -0.215 175.912 176.094 0.055 0.000 1.035 173 V CA -0.647 61.736 62.300 0.138 0.000 0.873 173 V CB 1.402 33.262 31.823 0.062 0.000 0.992 173 V HN 0.821 nan 8.190 nan 0.000 0.428 174 L N 5.312 126.502 121.223 -0.055 0.000 2.361 174 L HA 0.342 4.682 4.340 0.000 0.000 0.278 174 L C 0.377 177.121 176.870 -0.211 0.000 1.113 174 L CA 0.784 55.416 54.840 -0.346 0.000 0.849 174 L CB 0.560 42.426 42.059 -0.321 0.000 1.155 174 L HN 0.725 nan 8.230 nan 0.000 0.452 175 Q N 2.581 122.238 119.800 -0.238 0.000 2.237 175 Q HA 0.267 4.608 4.340 0.000 0.000 0.219 175 Q C 1.142 177.059 176.000 -0.139 0.000 0.999 175 Q CA -0.316 55.400 55.803 -0.145 0.000 0.959 175 Q CB 0.975 29.642 28.738 -0.119 0.000 1.173 175 Q HN 0.754 nan 8.270 nan 0.000 0.527 176 S N 0.392 116.034 115.700 -0.096 0.000 2.419 176 S HA -0.151 4.319 4.470 0.000 0.000 0.233 176 S C 1.804 176.347 174.600 -0.096 0.000 1.016 176 S CA 1.459 59.608 58.200 -0.084 0.000 0.974 176 S CB -0.190 62.974 63.200 -0.059 0.000 0.786 176 S HN 0.719 nan 8.310 nan 0.000 0.492 177 S N 0.544 116.183 115.700 -0.102 0.000 2.515 177 S HA 0.279 4.750 4.470 0.000 0.000 0.231 177 S C 1.689 176.197 174.600 -0.153 0.000 0.987 177 S CA 0.698 58.834 58.200 -0.105 0.000 0.936 177 S CB -0.371 62.780 63.200 -0.081 0.000 0.766 177 S HN 0.774 nan 8.310 nan 0.000 0.528 178 G N 0.140 108.820 108.800 -0.199 0.000 2.199 178 G HA2 -0.222 3.739 3.960 0.000 0.000 0.254 178 G HA3 -0.222 3.739 3.960 0.000 0.000 0.254 178 G C -0.128 174.557 174.900 -0.359 0.000 0.982 178 G CA 0.249 45.182 45.100 -0.279 0.000 0.632 178 G HN 0.474 nan 8.290 nan 0.000 0.529 179 L N -0.100 120.961 121.223 -0.270 0.000 2.416 179 L HA 0.744 5.084 4.340 0.000 0.000 0.262 179 L C 0.542 177.213 176.870 -0.332 0.000 1.093 179 L CA -1.116 53.604 54.840 -0.200 0.000 0.801 179 L CB 0.516 42.523 42.059 -0.087 0.000 1.191 179 L HN 0.124 nan 8.230 nan 0.000 0.459 180 Y N -0.399 119.707 120.300 -0.324 0.000 2.403 180 Y HA 0.606 5.156 4.550 0.000 0.000 0.323 180 Y C 0.388 175.937 175.900 -0.584 0.000 1.226 180 Y CA -0.138 57.647 58.100 -0.525 0.000 1.235 180 Y CB 1.926 39.891 38.460 -0.825 0.000 1.248 180 Y HN 0.490 nan 8.280 nan 0.000 0.489 181 S N 2.478 118.124 115.700 -0.089 0.000 2.566 181 S HA 0.722 5.192 4.470 0.000 0.000 0.273 181 S C -1.927 172.782 174.600 0.182 0.000 1.157 181 S CA -0.678 57.569 58.200 0.079 0.000 0.938 181 S CB 0.314 63.552 63.200 0.062 0.000 1.087 181 S HN 0.592 nan 8.310 nan 0.000 0.474 182 L N 1.674 123.059 121.223 0.270 0.000 2.359 182 L HA 0.977 5.317 4.340 0.000 0.000 0.256 182 L C -0.667 176.330 176.870 0.211 0.000 1.026 182 L CA -0.529 54.453 54.840 0.237 0.000 0.828 182 L CB 1.653 43.876 42.059 0.274 0.000 1.406 182 L HN 0.416 nan 8.230 nan 0.000 0.413 183 S N 0.134 115.970 115.700 0.226 0.000 2.536 183 S HA 0.776 5.246 4.470 0.000 0.000 0.298 183 S C -0.695 174.140 174.600 0.392 0.000 1.083 183 S CA -0.654 57.693 58.200 0.246 0.000 0.995 183 S CB 1.560 64.845 63.200 0.141 0.000 1.058 183 S HN 0.787 nan 8.310 nan 0.000 0.488 184 S N 2.148 118.062 115.700 0.356 0.000 2.774 184 S HA 0.594 5.064 4.470 0.000 0.000 0.297 184 S C -0.436 174.450 174.600 0.475 0.000 1.143 184 S CA -0.648 57.800 58.200 0.412 0.000 1.090 184 S CB -0.064 63.348 63.200 0.353 0.000 1.019 184 S HN 0.676 nan 8.310 nan 0.000 0.482 185 V N 2.791 122.927 119.914 0.370 0.000 2.975 185 V HA 1.000 5.120 4.120 0.000 0.000 0.318 185 V C -0.212 175.837 176.094 -0.075 0.000 1.077 185 V CA -0.687 61.736 62.300 0.205 0.000 1.000 185 V CB 1.570 33.542 31.823 0.249 0.000 1.066 185 V HN 0.656 nan 8.190 nan 0.000 0.452 186 V N 1.769 121.512 119.914 -0.284 0.000 2.891 186 V HA 0.693 4.813 4.120 0.000 0.000 0.304 186 V C -0.209 175.665 176.094 -0.367 0.000 1.171 186 V CA 0.416 62.426 62.300 -0.484 0.000 0.943 186 V CB 2.619 33.850 31.823 -0.988 0.000 1.037 186 V HN 1.410 nan 8.190 nan 0.000 0.427 187 T N 3.841 118.224 114.554 -0.287 0.000 2.837 187 T HA 0.829 5.179 4.350 0.000 0.000 0.285 187 T C -0.424 174.130 174.700 -0.243 0.000 0.984 187 T CA -0.383 61.596 62.100 -0.202 0.000 1.049 187 T CB 1.322 70.125 68.868 -0.108 0.000 0.947 187 T HN 1.520 nan 8.240 nan 0.000 0.472 188 V N -0.769 119.028 119.914 -0.195 0.000 3.049 188 V HA 0.683 4.803 4.120 0.000 0.000 0.309 188 V C -3.165 172.899 176.094 -0.051 0.000 1.148 188 V CA -3.259 58.949 62.300 -0.154 0.000 0.990 188 V CB 1.442 33.123 31.823 -0.237 0.000 1.039 188 V HN 0.594 nan 8.190 nan 0.000 0.430 189 P HA 0.110 nan 4.420 nan 0.000 0.263 189 P C 0.796 178.111 177.300 0.025 0.000 1.175 189 P CA 0.523 63.627 63.100 0.007 0.000 0.761 189 P CB 0.556 32.267 31.700 0.018 0.000 0.794 190 S N 0.749 116.460 115.700 0.018 0.000 2.603 190 S HA -0.046 4.424 4.470 0.000 0.000 0.229 190 S C 1.209 175.826 174.600 0.029 0.000 0.972 190 S CA 0.865 59.080 58.200 0.024 0.000 0.935 190 S CB -0.379 62.831 63.200 0.016 0.000 0.769 190 S HN 0.416 nan 8.310 nan 0.000 0.536 191 S N 0.450 116.167 115.700 0.028 0.000 2.557 191 S HA 0.203 4.673 4.470 0.000 0.000 0.223 191 S C 1.275 175.894 174.600 0.032 0.000 0.969 191 S CA -0.281 57.935 58.200 0.026 0.000 0.927 191 S CB 0.383 63.594 63.200 0.018 0.000 0.806 191 S HN 0.337 nan 8.310 nan 0.000 0.489 192 S N 1.338 117.069 115.700 0.052 0.000 2.524 192 S HA 0.310 4.781 4.470 0.000 0.000 0.215 192 S C 0.493 175.127 174.600 0.056 0.000 0.986 192 S CA -0.195 58.044 58.200 0.064 0.000 0.911 192 S CB 0.059 63.335 63.200 0.127 0.000 0.805 192 S HN 0.412 nan 8.310 nan 0.000 0.501 193 L N 1.895 123.155 121.223 0.062 0.000 2.462 193 L HA 0.388 4.728 4.340 0.000 0.000 0.272 193 L C 1.504 178.388 176.870 0.023 0.000 1.166 193 L CA 0.385 55.259 54.840 0.056 0.000 0.880 193 L CB 0.094 42.188 42.059 0.059 0.000 1.142 193 L HN 0.430 nan 8.230 nan 0.000 0.473 194 G N 2.152 110.957 108.800 0.008 0.000 4.024 194 G HA2 -0.315 3.645 3.960 0.000 0.000 0.206 194 G HA3 -0.315 3.645 3.960 0.000 0.000 0.206 194 G C 0.755 175.640 174.900 -0.025 0.000 1.608 194 G CA 0.155 45.253 45.100 -0.003 0.000 1.221 194 G HN 0.613 nan 8.290 nan 0.000 0.623 195 T N -1.318 113.219 114.554 -0.029 0.000 3.235 195 T HA 0.540 4.890 4.350 0.000 0.000 0.251 195 T C 0.489 175.143 174.700 -0.076 0.000 1.060 195 T CA 1.443 63.519 62.100 -0.041 0.000 0.949 195 T CB 0.718 69.572 68.868 -0.024 0.000 1.020 195 T HN 0.802 nan 8.240 nan 0.000 0.564 196 Q N 2.083 121.808 119.800 -0.125 0.000 2.526 196 Q HA 0.346 4.686 4.340 0.000 0.000 0.238 196 Q C -0.883 174.827 176.000 -0.483 0.000 0.866 196 Q CA -0.345 55.299 55.803 -0.265 0.000 0.801 196 Q CB 1.109 29.718 28.738 -0.216 0.000 1.380 196 Q HN 0.431 nan 8.270 nan 0.000 0.446 197 T N 0.404 114.700 114.554 -0.430 0.000 2.929 197 T HA 0.747 5.097 4.350 0.000 0.000 0.284 197 T C -0.548 173.868 174.700 -0.473 0.000 1.014 197 T CA -0.408 61.469 62.100 -0.371 0.000 1.051 197 T CB 0.868 69.673 68.868 -0.105 0.000 1.028 197 T HN 0.351 nan 8.240 nan 0.000 0.485 198 Y N 0.232 120.614 120.300 0.136 0.000 2.409 198 Y HA 0.652 5.203 4.550 0.000 0.000 0.343 198 Y C -0.090 175.977 175.900 0.280 0.000 0.973 198 Y CA -1.515 56.720 58.100 0.226 0.000 1.064 198 Y CB 1.463 40.077 38.460 0.257 0.000 1.207 198 Y HN 0.561 nan 8.280 nan 0.000 0.452 199 I N 3.431 124.225 120.570 0.373 0.000 2.378 199 I HA 0.403 4.573 4.170 0.000 0.000 0.291 199 I C -0.392 175.691 176.117 -0.057 0.000 0.992 199 I CA -0.817 60.567 61.300 0.140 0.000 1.154 199 I CB 1.078 39.112 38.000 0.057 0.000 1.315 199 I HN 0.717 nan 8.210 nan 0.000 0.448 200 c N 3.440 121.769 118.600 -0.452 0.000 2.350 200 c HA 0.544 5.114 4.570 0.000 0.000 0.348 200 c C -0.102 173.689 174.090 -0.499 0.000 1.260 200 c CA -0.744 54.993 56.329 -0.986 0.000 1.966 200 c CB -0.363 41.208 42.510 -1.566 0.000 2.380 200 c HN 0.862 nan 8.230 nan 0.000 0.535 201 N N 2.832 121.270 118.700 -0.437 0.000 2.699 201 N HA 0.456 5.197 4.740 0.000 0.000 0.232 201 N C -0.806 174.569 175.510 -0.224 0.000 1.027 201 N CA -0.459 52.445 53.050 -0.245 0.000 0.920 201 N CB 1.426 39.819 38.487 -0.156 0.000 1.148 201 N HN 0.637 nan 8.380 nan 0.000 0.509 202 V N 1.940 121.730 119.914 -0.207 0.000 2.498 202 V HA 0.235 4.355 4.120 0.000 0.000 0.279 202 V C 0.212 176.227 176.094 -0.131 0.000 1.048 202 V CA -0.495 61.698 62.300 -0.178 0.000 0.967 202 V CB 0.944 32.656 31.823 -0.185 0.000 0.988 202 V HN 0.731 nan 8.190 nan 0.000 0.473 203 N N 1.732 120.361 118.700 -0.118 0.000 2.549 203 N HA 0.289 5.029 4.740 0.000 0.000 0.281 203 N C -1.430 174.048 175.510 -0.053 0.000 1.084 203 N CA -0.580 52.422 53.050 -0.079 0.000 0.862 203 N CB 0.777 39.223 38.487 -0.069 0.000 1.333 203 N HN 0.841 nan 8.380 nan 0.000 0.523 204 H N 3.919 122.887 119.070 -0.169 0.000 2.700 204 H HA 0.283 4.839 4.556 0.000 0.000 0.269 204 H C 0.689 175.953 175.328 -0.107 0.000 1.222 204 H CA -0.422 55.518 56.048 -0.181 0.000 1.254 204 H CB 0.579 30.211 29.762 -0.217 0.000 1.413 204 H HN 0.435 nan 8.280 nan 0.000 0.507 205 K N 4.041 124.328 120.400 -0.189 0.000 2.020 205 K HA -0.087 4.233 4.320 0.000 0.000 0.212 205 K C -0.908 175.509 176.600 -0.304 0.000 1.050 205 K CA 1.342 57.510 56.287 -0.198 0.000 0.929 205 K CB -1.293 31.137 32.500 -0.116 0.000 0.714 205 K HN 0.511 nan 8.250 nan 0.000 0.443 206 P HA -0.117 nan 4.420 nan 0.000 0.220 206 P C 1.161 178.262 177.300 -0.332 0.000 1.144 206 P CA 1.579 64.456 63.100 -0.372 0.000 0.800 206 P CB 0.002 31.482 31.700 -0.368 0.000 0.772 207 S N -3.900 111.525 115.700 -0.459 0.000 2.559 207 S HA 0.146 4.617 4.470 0.000 0.000 0.226 207 S C 0.521 175.055 174.600 -0.109 0.000 1.000 207 S CA -0.292 57.797 58.200 -0.184 0.000 0.948 207 S CB -0.732 62.448 63.200 -0.034 0.000 0.870 207 S HN -0.087 nan 8.310 nan 0.000 0.497 208 N N 1.700 120.316 118.700 -0.139 0.000 2.746 208 N HA -0.108 4.632 4.740 0.000 0.000 0.250 208 N C -1.243 174.235 175.510 -0.052 0.000 1.055 208 N CA 1.300 54.301 53.050 -0.083 0.000 0.699 208 N CB -1.913 36.538 38.487 -0.060 0.000 0.919 208 N HN 0.621 nan 8.380 nan 0.000 0.548 209 T N 0.468 114.995 114.554 -0.046 0.000 2.772 209 T HA 0.379 4.729 4.350 0.000 0.000 0.288 209 T C 0.398 175.073 174.700 -0.042 0.000 0.994 209 T CA -0.647 61.437 62.100 -0.027 0.000 0.951 209 T CB 1.837 70.708 68.868 0.004 0.000 0.933 209 T HN 0.008 nan 8.240 nan 0.000 0.447 210 K N 3.021 123.393 120.400 -0.047 0.000 2.478 210 K HA 0.479 4.799 4.320 0.000 0.000 0.236 210 K C -0.896 175.666 176.600 -0.063 0.000 1.021 210 K CA -0.562 55.691 56.287 -0.057 0.000 1.010 210 K CB 1.443 33.914 32.500 -0.049 0.000 1.331 210 K HN 0.358 nan 8.250 nan 0.000 0.470 211 V N 2.132 121.997 119.914 -0.082 0.000 2.439 211 V HA 0.177 4.297 4.120 0.000 0.000 0.282 211 V C -0.341 175.691 176.094 -0.103 0.000 1.039 211 V CA -0.673 61.574 62.300 -0.089 0.000 0.913 211 V CB 1.475 33.233 31.823 -0.109 0.000 0.983 211 V HN 0.544 nan 8.190 nan 0.000 0.460 212 D N 3.365 123.715 120.400 -0.082 0.000 2.458 212 D HA 0.330 4.971 4.640 0.000 0.000 0.258 212 D C -0.183 176.077 176.300 -0.067 0.000 1.134 212 D CA -0.408 53.541 54.000 -0.085 0.000 0.915 212 D CB 1.039 41.805 40.800 -0.057 0.000 1.028 212 D HN 0.339 nan 8.370 nan 0.000 0.508 213 K N 1.636 121.983 120.400 -0.089 0.000 2.268 213 K HA 0.203 4.523 4.320 0.000 0.000 0.276 213 K C -0.226 176.367 176.600 -0.012 0.000 1.080 213 K CA -0.587 55.672 56.287 -0.046 0.000 0.910 213 K CB 0.496 32.965 32.500 -0.052 0.000 1.163 213 K HN -0.002 nan 8.250 nan 0.000 0.465 214 K N 3.486 123.902 120.400 0.027 0.000 2.349 214 K HA 0.172 4.492 4.320 0.000 0.000 0.288 214 K C -0.875 175.792 176.600 0.111 0.000 1.058 214 K CA -0.513 55.818 56.287 0.074 0.000 0.953 214 K CB 0.599 33.132 32.500 0.054 0.000 0.997 214 K HN 0.321 nan 8.250 nan 0.000 0.477 215 V N 5.477 125.504 119.914 0.187 0.000 2.432 215 V HA 0.162 4.282 4.120 0.000 0.000 0.275 215 V C -0.074 176.126 176.094 0.177 0.000 1.043 215 V CA -0.409 62.013 62.300 0.204 0.000 0.925 215 V CB 0.932 32.932 31.823 0.296 0.000 0.985 215 V HN 0.860 nan 8.190 nan 0.000 0.466 216 E N 6.195 126.472 120.200 0.128 0.000 2.266 216 E HA 0.530 4.880 4.350 0.000 0.000 0.268 216 E C -2.893 173.761 176.600 0.089 0.000 0.879 216 E CA -2.541 53.917 56.400 0.096 0.000 0.762 216 E CB 2.184 31.923 29.700 0.065 0.000 1.199 216 E HN 0.404 nan 8.360 nan 0.000 0.422 217 P HA 0.033 nan 4.420 nan 0.000 0.263 217 P C -1.012 176.319 177.300 0.051 0.000 1.345 217 P CA 0.467 63.607 63.100 0.066 0.000 1.119 217 P CB 0.165 31.900 31.700 0.058 0.000 1.363 218 K N 0.000 120.432 120.400 0.053 0.000 2.780 218 K HA 0.000 4.320 4.320 0.000 0.000 0.191 218 K CA 0.000 56.313 56.287 0.043 0.000 0.838 218 K CB 0.000 32.525 32.500 0.042 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543