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 1ebp_1_A DATA FIRST_RESID 10 DATA SEQUENCE KFESKAALLA ARGPEELLcF TERLEDLVcF WEEAASAGVG PGNYSFSYQL DATA SEQUENCE EDEPWKLcRL HQAPTARGAV RFWcSLPTAD TSSFVPLELR VTAASGAPRY DATA SEQUENCE HRVIHINEVV LLDAPVGLVA RLADESGHVV LRWLPPPETP MTSHIRYEVD DATA SEQUENCE VSAGNGAGSV QRVEILEGRT ECVLSNLRGR TRYTFAVRAR MAEPSFGGFW DATA SEQUENCE SAWSEPVSLL T 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.667 176.600 0.111 0.000 0.988 10 K CA 0.000 56.317 56.287 0.051 0.000 0.838 10 K CB 0.000 32.516 32.500 0.026 0.000 1.064 11 F N 3.208 123.149 119.950 -0.016 0.000 2.053 11 F HA -0.293 4.233 4.527 -0.001 0.000 0.295 11 F C 2.131 177.923 175.800 -0.014 0.000 1.102 11 F CA 2.825 60.815 58.000 -0.016 0.000 1.225 11 F CB -0.523 38.465 39.000 -0.020 0.000 0.961 11 F HN 0.533 nan 8.300 nan 0.000 0.495 12 E N -0.176 120.194 120.200 0.284 0.000 2.150 12 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 12 E C 2.341 179.013 176.600 0.120 0.000 0.985 12 E CA 1.487 57.976 56.400 0.148 0.000 0.814 12 E CB -0.390 29.341 29.700 0.051 0.000 0.752 12 E HN 0.444 nan 8.360 nan 0.000 0.466 13 S N 0.117 115.874 115.700 0.096 0.000 2.345 13 S HA -0.201 4.269 4.470 -0.001 0.000 0.220 13 S C 1.948 176.578 174.600 0.050 0.000 1.031 13 S CA 1.358 59.589 58.200 0.053 0.000 0.996 13 S CB -0.327 62.891 63.200 0.030 0.000 0.882 13 S HN 0.248 nan 8.310 nan 0.000 0.445 14 K N 1.211 121.639 120.400 0.047 0.000 2.097 14 K HA 0.060 4.380 4.320 -0.001 0.000 0.206 14 K C 2.520 179.145 176.600 0.041 0.000 1.049 14 K CA 1.116 57.409 56.287 0.010 0.000 0.933 14 K CB -0.512 31.951 32.500 -0.062 0.000 0.717 14 K HN 0.542 nan 8.250 nan 0.000 0.442 15 A N 1.518 124.413 122.820 0.125 0.000 1.898 15 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 15 A C 2.375 180.013 177.584 0.090 0.000 1.181 15 A CA 1.749 53.882 52.037 0.160 0.000 0.620 15 A CB -0.667 18.500 19.000 0.280 0.000 0.819 15 A HN 0.320 nan 8.150 nan 0.000 0.442 16 A N -0.266 122.600 122.820 0.076 0.000 1.865 16 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 16 A C 1.970 179.575 177.584 0.034 0.000 1.191 16 A CA 1.690 53.754 52.037 0.045 0.000 0.623 16 A CB -0.619 18.400 19.000 0.032 0.000 0.826 16 A HN 0.388 nan 8.150 nan 0.000 0.444 17 L N -0.726 120.514 121.223 0.029 0.000 2.261 17 L HA -0.075 4.264 4.340 -0.001 0.000 0.216 17 L C 1.991 178.873 176.870 0.020 0.000 1.114 17 L CA 1.406 56.257 54.840 0.019 0.000 0.777 17 L CB -0.995 41.070 42.059 0.009 0.000 0.910 17 L HN 0.428 nan 8.230 nan 0.000 0.440 18 L N -1.552 119.687 121.223 0.026 0.000 2.640 18 L HA 0.203 4.542 4.340 -0.001 0.000 0.230 18 L C 1.398 178.286 176.870 0.030 0.000 1.123 18 L CA -0.327 54.528 54.840 0.024 0.000 0.900 18 L CB 0.066 42.138 42.059 0.022 0.000 1.146 18 L HN 0.083 nan 8.230 nan 0.000 0.484 19 A N 0.618 123.458 122.820 0.033 0.000 2.407 19 A HA 0.458 4.778 4.320 -0.001 0.000 0.257 19 A C 0.838 178.440 177.584 0.030 0.000 1.131 19 A CA 0.548 52.605 52.037 0.033 0.000 0.803 19 A CB 0.143 19.162 19.000 0.032 0.000 1.083 19 A HN 0.266 nan 8.150 nan 0.000 0.512 20 A N -0.494 122.344 122.820 0.030 0.000 2.445 20 A HA 0.757 5.076 4.320 -0.001 0.000 0.270 20 A C 0.172 177.776 177.584 0.034 0.000 1.495 20 A CA 0.268 52.323 52.037 0.030 0.000 0.840 20 A CB 0.117 19.134 19.000 0.029 0.000 1.472 20 A HN 1.314 nan 8.150 nan 0.000 0.541 21 R N -2.436 118.085 120.500 0.036 0.000 2.736 21 R HA 0.533 4.872 4.340 -0.001 0.000 0.250 21 R C -0.254 176.073 176.300 0.044 0.000 1.098 21 R CA 0.120 56.246 56.100 0.043 0.000 0.978 21 R CB 0.219 30.549 30.300 0.050 0.000 1.263 21 R HN 1.111 nan 8.270 nan 0.000 0.460 22 G N 1.168 109.996 108.800 0.047 0.000 2.568 22 G HA2 0.742 4.702 3.960 -0.001 0.000 0.293 22 G HA3 0.742 4.702 3.960 -0.001 0.000 0.293 22 G C -1.838 173.098 174.900 0.060 0.000 1.347 22 G CA -1.292 43.836 45.100 0.047 0.000 1.039 22 G HN 0.594 nan 8.290 nan 0.000 0.523 23 P HA 0.257 nan 4.420 nan 0.000 0.297 23 P C -0.437 176.924 177.300 0.101 0.000 1.303 23 P CA -0.591 62.556 63.100 0.079 0.000 0.753 23 P CB 0.552 32.293 31.700 0.068 0.000 1.281 24 E N 0.175 120.457 120.200 0.137 0.000 2.414 24 E HA 0.098 4.447 4.350 -0.001 0.000 0.263 24 E C -0.156 176.538 176.600 0.157 0.000 1.000 24 E CA 0.725 57.247 56.400 0.204 0.000 0.914 24 E CB 0.357 30.230 29.700 0.289 0.000 0.948 24 E HN 0.406 nan 8.360 nan 0.000 0.444 25 E N 2.017 122.256 120.200 0.065 0.000 2.343 25 E HA 0.195 4.544 4.350 -0.001 0.000 0.286 25 E C -1.466 174.969 176.600 -0.275 0.000 0.915 25 E CA -0.420 55.937 56.400 -0.072 0.000 0.784 25 E CB 1.110 30.792 29.700 -0.031 0.000 1.251 25 E HN 0.343 nan 8.360 nan 0.000 0.407 26 L N 5.892 126.841 121.223 -0.456 0.000 2.418 26 L HA 0.318 4.657 4.340 -0.001 0.000 0.274 26 L C -1.020 175.662 176.870 -0.313 0.000 1.135 26 L CA 0.015 54.559 54.840 -0.493 0.000 0.870 26 L CB 0.120 41.880 42.059 -0.499 0.000 1.154 26 L HN 0.604 nan 8.230 nan 0.000 0.462 27 L N 5.475 126.418 121.223 -0.466 0.000 2.325 27 L HA 0.435 4.775 4.340 -0.001 0.000 0.281 27 L C -0.683 176.015 176.870 -0.285 0.000 1.004 27 L CA -0.519 54.023 54.840 -0.496 0.000 0.823 27 L CB 1.756 43.291 42.059 -0.873 0.000 1.236 27 L HN 0.650 nan 8.230 nan 0.000 0.415 28 c N 3.095 121.717 118.600 0.037 0.000 2.614 28 c HA 0.864 5.433 4.570 -0.001 0.000 0.320 28 c C -0.466 173.846 174.090 0.370 0.000 1.200 28 c CA -0.872 55.558 56.329 0.168 0.000 1.700 28 c CB 1.525 44.097 42.510 0.104 0.000 2.275 28 c HN 0.720 nan 8.230 nan 0.000 0.492 29 F N -0.603 119.456 119.950 0.182 0.000 2.703 29 F HA 0.685 5.212 4.527 -0.001 0.000 0.308 29 F C -0.894 174.963 175.800 0.095 0.000 1.126 29 F CA -0.480 57.643 58.000 0.206 0.000 0.959 29 F CB 1.090 40.270 39.000 0.299 0.000 1.297 29 F HN 0.497 nan 8.300 nan 0.000 0.441 30 T N 0.649 115.277 114.554 0.123 0.000 2.885 30 T HA 0.487 4.836 4.350 -0.001 0.000 0.285 30 T C -0.159 174.608 174.700 0.113 0.000 1.019 30 T CA -0.168 61.915 62.100 -0.029 0.000 1.010 30 T CB 1.857 70.681 68.868 -0.073 0.000 1.022 30 T HN 0.898 nan 8.240 nan 0.000 0.466 31 E N 1.977 122.203 120.200 0.043 0.000 2.288 31 E HA 0.252 4.601 4.350 -0.001 0.000 0.200 31 E C 0.641 177.237 176.600 -0.006 0.000 0.880 31 E CA -0.117 56.337 56.400 0.089 0.000 0.971 31 E CB 0.634 30.404 29.700 0.117 0.000 0.954 31 E HN 0.461 nan 8.360 nan 0.000 0.489 32 R N 0.348 120.823 120.500 -0.041 0.000 2.893 32 R HA 0.434 4.773 4.340 -0.001 0.000 0.245 32 R C 0.114 176.351 176.300 -0.106 0.000 1.192 32 R CA -0.689 55.370 56.100 -0.067 0.000 1.077 32 R CB 0.765 31.039 30.300 -0.042 0.000 1.253 32 R HN -0.049 nan 8.270 nan 0.000 0.505 33 L N 1.572 122.721 121.223 -0.124 0.000 2.851 33 L HA 0.122 4.462 4.340 -0.001 0.000 0.237 33 L C -0.441 176.373 176.870 -0.093 0.000 1.257 33 L CA 0.565 55.319 54.840 -0.144 0.000 1.061 33 L CB -0.290 41.630 42.059 -0.231 0.000 1.372 33 L HN 0.585 nan 8.230 nan 0.000 0.493 34 E N -0.715 119.442 120.200 -0.072 0.000 4.170 34 E HA 0.295 4.644 4.350 -0.001 0.000 0.215 34 E C -0.931 175.634 176.600 -0.058 0.000 1.119 34 E CA -0.453 55.915 56.400 -0.053 0.000 1.396 34 E CB 0.330 30.011 29.700 -0.032 0.000 1.182 34 E HN 0.255 nan 8.360 nan 0.000 0.438 35 D N 0.171 120.523 120.400 -0.081 0.000 2.683 35 D HA 0.437 5.077 4.640 -0.001 0.000 0.246 35 D C -1.366 174.852 176.300 -0.137 0.000 1.238 35 D CA -0.763 53.179 54.000 -0.095 0.000 0.759 35 D CB 1.442 42.189 40.800 -0.089 0.000 1.349 35 D HN 0.096 nan 8.370 nan 0.000 0.426 36 L N 0.657 121.783 121.223 -0.161 0.000 2.513 36 L HA 0.572 4.912 4.340 -0.001 0.000 0.261 36 L C -1.876 174.863 176.870 -0.218 0.000 0.945 36 L CA -0.425 54.295 54.840 -0.199 0.000 0.848 36 L CB 2.019 43.986 42.059 -0.154 0.000 1.334 36 L HN 0.478 nan 8.230 nan 0.000 0.407 37 V N 2.853 122.568 119.914 -0.332 0.000 2.588 37 V HA 0.681 4.801 4.120 -0.001 0.000 0.304 37 V C -0.736 175.351 176.094 -0.011 0.000 1.042 37 V CA -0.575 61.597 62.300 -0.214 0.000 0.877 37 V CB 1.739 33.259 31.823 -0.505 0.000 0.996 37 V HN 0.870 nan 8.190 nan 0.000 0.425 38 c N 5.022 123.722 118.600 0.167 0.000 2.626 38 c HA 0.967 5.536 4.570 -0.001 0.000 0.310 38 c C -0.609 173.740 174.090 0.432 0.000 1.191 38 c CA -0.820 55.659 56.329 0.249 0.000 1.517 38 c CB 0.999 43.676 42.510 0.278 0.000 2.102 38 c HN 0.938 nan 8.230 nan 0.000 0.479 39 F N 0.180 120.324 119.950 0.322 0.000 2.773 39 F HA 0.869 5.396 4.527 -0.001 0.000 0.314 39 F C -1.667 174.372 175.800 0.398 0.000 1.160 39 F CA -1.397 56.807 58.000 0.340 0.000 0.920 39 F CB 0.645 39.788 39.000 0.238 0.000 1.323 39 F HN 0.769 nan 8.300 nan 0.000 0.457 40 W N 0.497 121.922 121.300 0.208 0.000 3.372 40 W HA 0.789 5.448 4.660 -0.001 0.000 0.315 40 W C -2.154 174.558 176.519 0.322 0.000 1.223 40 W CA -0.897 56.489 57.345 0.067 0.000 1.202 40 W CB 1.152 30.509 29.460 -0.170 0.000 1.367 40 W HN 0.780 nan 8.180 nan 0.000 0.531 41 E N 2.051 122.481 120.200 0.383 0.000 2.232 41 E HA 0.609 4.959 4.350 -0.001 0.000 0.264 41 E C -0.440 176.366 176.600 0.343 0.000 0.973 41 E CA -0.921 55.646 56.400 0.278 0.000 0.849 41 E CB 2.426 32.262 29.700 0.227 0.000 1.198 41 E HN 0.611 nan 8.360 nan 0.000 0.407 42 E N -0.671 119.694 120.200 0.276 0.000 2.402 42 E HA 0.612 4.962 4.350 -0.001 0.000 0.270 42 E C -1.527 175.196 176.600 0.205 0.000 1.131 42 E CA -1.186 55.384 56.400 0.284 0.000 0.884 42 E CB 0.437 30.375 29.700 0.397 0.000 1.564 42 E HN 0.419 nan 8.360 nan 0.000 0.456 43 A N 0.600 123.533 122.820 0.189 0.000 2.340 43 A HA 0.682 5.001 4.320 -0.001 0.000 0.268 43 A C 0.415 178.082 177.584 0.139 0.000 1.100 43 A CA 0.089 52.209 52.037 0.138 0.000 0.803 43 A CB 0.313 19.383 19.000 0.117 0.000 1.043 43 A HN 0.769 nan 8.150 nan 0.000 0.488 44 A N 1.477 124.355 122.820 0.096 0.000 2.547 44 A HA 0.480 4.799 4.320 -0.001 0.000 0.233 44 A C 0.602 178.244 177.584 0.097 0.000 1.067 44 A CA 0.769 52.855 52.037 0.082 0.000 0.763 44 A CB -0.015 19.015 19.000 0.051 0.000 1.007 44 A HN 1.192 nan 8.150 nan 0.000 0.506 45 S N -0.429 115.330 115.700 0.099 0.000 2.572 45 S HA 0.578 5.047 4.470 -0.001 0.000 0.274 45 S C -0.242 174.401 174.600 0.072 0.000 1.150 45 S CA 0.075 58.333 58.200 0.095 0.000 0.944 45 S CB 1.365 64.641 63.200 0.127 0.000 1.071 45 S HN 1.684 nan 8.310 nan 0.000 0.479 46 A N 2.250 125.103 122.820 0.055 0.000 2.476 46 A HA 0.528 4.847 4.320 -0.001 0.000 0.275 46 A C 1.227 178.836 177.584 0.041 0.000 1.133 46 A CA 0.530 52.592 52.037 0.041 0.000 0.797 46 A CB -1.167 17.853 19.000 0.032 0.000 1.081 46 A HN 2.017 nan 8.150 nan 0.000 0.510 47 G N 1.226 110.050 108.800 0.039 0.000 2.324 47 G HA2 0.017 3.977 3.960 -0.001 0.000 0.292 47 G HA3 0.017 3.977 3.960 -0.001 0.000 0.292 47 G C -0.287 174.639 174.900 0.044 0.000 1.079 47 G CA 0.201 45.322 45.100 0.035 0.000 1.026 47 G HN 1.548 nan 8.290 nan 0.000 0.506 48 V N -0.237 119.721 119.914 0.074 0.000 2.668 48 V HA 0.890 5.009 4.120 -0.001 0.000 0.304 48 V C 0.626 176.820 176.094 0.167 0.000 1.071 48 V CA 0.177 62.542 62.300 0.109 0.000 0.894 48 V CB 1.912 33.834 31.823 0.165 0.000 1.008 48 V HN 1.172 nan 8.190 nan 0.000 0.425 49 G N 4.324 113.226 108.800 0.170 0.000 2.818 49 G HA2 0.653 4.612 3.960 -0.001 0.000 0.286 49 G HA3 0.653 4.612 3.960 -0.001 0.000 0.286 49 G C -2.097 173.033 174.900 0.382 0.000 1.364 49 G CA -0.984 44.246 45.100 0.216 0.000 0.938 49 G HN 0.432 nan 8.290 nan 0.000 0.490 50 P HA -0.062 nan 4.420 nan 0.000 0.219 50 P C 1.593 179.045 177.300 0.253 0.000 1.146 50 P CA 1.457 64.835 63.100 0.463 0.000 0.808 50 P CB 0.067 31.888 31.700 0.202 0.000 0.779 51 G N -0.409 108.469 108.800 0.130 0.000 2.990 51 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.206 51 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.206 51 G C 1.224 176.120 174.900 -0.006 0.000 1.169 51 G CA 0.062 45.197 45.100 0.058 0.000 0.819 51 G HN 0.307 nan 8.290 nan 0.000 0.517 52 N N -1.137 117.513 118.700 -0.083 0.000 2.325 52 N HA 0.169 4.909 4.740 -0.001 0.000 0.182 52 N C -0.578 174.624 175.510 -0.512 0.000 1.088 52 N CA 0.008 52.856 53.050 -0.336 0.000 0.879 52 N CB 0.296 38.486 38.487 -0.495 0.000 0.983 52 N HN 0.370 nan 8.380 nan 0.000 0.471 53 Y N -1.703 118.620 120.300 0.039 0.000 2.609 53 Y HA 0.545 5.094 4.550 -0.001 0.000 0.342 53 Y C -0.374 175.583 175.900 0.096 0.000 1.058 53 Y CA -1.273 56.859 58.100 0.054 0.000 1.055 53 Y CB 1.592 40.120 38.460 0.113 0.000 1.292 53 Y HN -0.356 nan 8.280 nan 0.000 0.476 54 S N 1.420 117.271 115.700 0.253 0.000 2.478 54 S HA 0.487 4.957 4.470 -0.001 0.000 0.312 54 S C -1.718 173.020 174.600 0.230 0.000 1.094 54 S CA -0.532 57.785 58.200 0.194 0.000 1.081 54 S CB 0.295 63.542 63.200 0.077 0.000 1.007 54 S HN 0.463 nan 8.310 nan 0.000 0.475 55 F N 4.735 124.781 119.950 0.161 0.000 2.308 55 F HA 0.496 5.022 4.527 -0.001 0.000 0.370 55 F C 0.222 176.148 175.800 0.209 0.000 1.100 55 F CA -0.594 57.522 58.000 0.193 0.000 1.108 55 F CB 0.430 39.581 39.000 0.252 0.000 1.293 55 F HN 0.487 nan 8.300 nan 0.000 0.478 56 S N 5.306 121.116 115.700 0.184 0.000 2.568 56 S HA 0.784 5.254 4.470 -0.001 0.000 0.302 56 S C -1.100 173.815 174.600 0.526 0.000 1.082 56 S CA -0.615 57.779 58.200 0.324 0.000 1.009 56 S CB 1.831 65.104 63.200 0.122 0.000 1.069 56 S HN 0.604 nan 8.310 nan 0.000 0.500 57 Y N -0.829 119.764 120.300 0.488 0.000 2.602 57 Y HA 0.772 5.322 4.550 -0.001 0.000 0.342 57 Y C -0.656 175.256 175.900 0.020 0.000 1.029 57 Y CA -1.207 57.090 58.100 0.328 0.000 1.080 57 Y CB 1.498 40.092 38.460 0.223 0.000 1.284 57 Y HN 0.796 nan 8.280 nan 0.000 0.485 58 Q N 2.653 122.293 119.800 -0.267 0.000 2.444 58 Q HA 0.385 4.725 4.340 -0.001 0.000 0.251 58 Q C -2.319 173.499 176.000 -0.304 0.000 0.939 58 Q CA -0.836 54.577 55.803 -0.650 0.000 0.740 58 Q CB 1.531 29.268 28.738 -1.668 0.000 1.308 58 Q HN 0.883 nan 8.270 nan 0.000 0.461 59 L N 3.807 124.962 121.223 -0.112 0.000 2.369 59 L HA 0.223 4.562 4.340 -0.001 0.000 0.279 59 L C 0.048 176.841 176.870 -0.129 0.000 1.108 59 L CA 0.503 55.301 54.840 -0.069 0.000 0.852 59 L CB 0.891 42.962 42.059 0.020 0.000 1.169 59 L HN 0.721 nan 8.230 nan 0.000 0.452 60 E N 4.328 124.445 120.200 -0.137 0.000 3.379 60 E HA -0.219 4.131 4.350 -0.001 0.000 0.257 60 E C -0.139 176.407 176.600 -0.090 0.000 0.882 60 E CA 0.810 57.138 56.400 -0.121 0.000 0.962 60 E CB 0.049 29.701 29.700 -0.080 0.000 0.900 60 E HN 0.745 nan 8.360 nan 0.000 0.560 61 D N 1.480 121.818 120.400 -0.103 0.000 3.041 61 D HA -0.200 4.439 4.640 -0.001 0.000 0.220 61 D C -0.530 175.731 176.300 -0.066 0.000 1.157 61 D CA 1.453 55.410 54.000 -0.072 0.000 0.876 61 D CB -0.690 40.085 40.800 -0.041 0.000 1.107 61 D HN 0.640 nan 8.370 nan 0.000 0.422 62 E N 0.579 120.724 120.200 -0.093 0.000 2.221 62 E HA 0.496 4.846 4.350 -0.001 0.000 0.268 62 E C -2.722 173.801 176.600 -0.128 0.000 0.933 62 E CA -1.574 54.780 56.400 -0.078 0.000 0.809 62 E CB 2.519 32.186 29.700 -0.056 0.000 1.190 62 E HN -0.071 nan 8.360 nan 0.000 0.406 63 P HA 0.118 nan 4.420 nan 0.000 0.276 63 P C -0.667 176.575 177.300 -0.096 0.000 1.252 63 P CA -0.456 62.600 63.100 -0.074 0.000 0.802 63 P CB 0.463 32.159 31.700 -0.006 0.000 1.035 64 W N 1.524 122.772 121.300 -0.087 0.000 2.295 64 W HA 0.108 4.768 4.660 -0.001 0.000 0.335 64 W C 1.071 177.468 176.519 -0.203 0.000 1.351 64 W CA 0.418 57.683 57.345 -0.133 0.000 1.273 64 W CB 0.308 29.720 29.460 -0.081 0.000 1.214 64 W HN 0.218 nan 8.180 nan 0.000 0.563 65 K N 2.329 122.672 120.400 -0.094 0.000 2.409 65 K HA 0.715 5.034 4.320 -0.001 0.000 0.252 65 K C -1.162 175.316 176.600 -0.205 0.000 1.036 65 K CA -1.169 54.957 56.287 -0.268 0.000 0.871 65 K CB 1.765 33.922 32.500 -0.571 0.000 1.374 65 K HN 0.236 nan 8.250 nan 0.000 0.459 66 L N 0.415 121.602 121.223 -0.060 0.000 2.354 66 L HA 0.537 4.877 4.340 -0.001 0.000 0.269 66 L C -0.900 176.134 176.870 0.273 0.000 1.005 66 L CA -0.982 53.943 54.840 0.142 0.000 0.819 66 L CB 1.972 44.093 42.059 0.104 0.000 1.311 66 L HN 0.596 nan 8.230 nan 0.000 0.423 67 c N 2.629 121.460 118.600 0.385 0.000 2.417 67 c HA 0.519 5.089 4.570 -0.001 0.000 0.324 67 c C 0.081 174.215 174.090 0.073 0.000 1.240 67 c CA -0.680 55.789 56.329 0.232 0.000 1.632 67 c CB 1.549 44.154 42.510 0.158 0.000 2.241 67 c HN 0.900 nan 8.230 nan 0.000 0.499 68 R N 4.789 125.248 120.500 -0.070 0.000 2.308 68 R HA 0.561 4.900 4.340 -0.001 0.000 0.305 68 R C -0.728 175.335 176.300 -0.395 0.000 1.053 68 R CA -0.385 55.614 56.100 -0.168 0.000 0.957 68 R CB 0.554 30.734 30.300 -0.200 0.000 1.022 68 R HN 0.799 nan 8.270 nan 0.000 0.461 69 L N 3.485 124.541 121.223 -0.278 0.000 2.418 69 L HA 0.336 4.675 4.340 -0.001 0.000 0.265 69 L C 0.066 176.582 176.870 -0.591 0.000 1.143 69 L CA -0.366 54.275 54.840 -0.332 0.000 0.809 69 L CB 0.882 42.984 42.059 0.072 0.000 1.124 69 L HN 0.699 nan 8.230 nan 0.000 0.456 70 H N -0.115 118.663 119.070 -0.487 0.000 2.864 70 H HA 0.531 5.087 4.556 -0.001 0.000 0.354 70 H C -1.086 174.012 175.328 -0.385 0.000 1.208 70 H CA -0.726 55.002 56.048 -0.533 0.000 1.191 70 H CB 2.038 31.163 29.762 -1.062 0.000 1.889 70 H HN 0.447 nan 8.280 nan 0.000 0.574 71 Q N 0.973 120.696 119.800 -0.129 0.000 2.271 71 Q HA 0.684 5.023 4.340 -0.001 0.000 0.268 71 Q C -2.045 173.885 176.000 -0.117 0.000 1.021 71 Q CA -0.932 54.687 55.803 -0.306 0.000 0.802 71 Q CB 2.053 30.535 28.738 -0.428 0.000 1.282 71 Q HN 0.744 nan 8.270 nan 0.000 0.431 72 A N 4.553 127.313 122.820 -0.099 0.000 2.422 72 A HA 0.793 5.112 4.320 -0.001 0.000 0.302 72 A C -2.756 174.778 177.584 -0.084 0.000 1.041 72 A CA -1.439 50.577 52.037 -0.036 0.000 0.708 72 A CB 1.597 20.624 19.000 0.045 0.000 1.257 72 A HN 0.548 nan 8.150 nan 0.000 0.414 73 P HA 0.261 nan 4.420 nan 0.000 0.275 73 P C -0.349 176.920 177.300 -0.052 0.000 1.227 73 P CA 0.272 63.339 63.100 -0.056 0.000 0.781 73 P CB 0.924 32.600 31.700 -0.040 0.000 0.906 74 T N 2.171 116.701 114.554 -0.039 0.000 2.845 74 T HA 0.296 4.646 4.350 -0.001 0.000 0.288 74 T C 1.708 176.395 174.700 -0.023 0.000 0.980 74 T CA -0.025 62.056 62.100 -0.033 0.000 1.071 74 T CB 1.240 70.104 68.868 -0.008 0.000 0.941 74 T HN 0.406 nan 8.240 nan 0.000 0.487 75 A N 3.332 126.136 122.820 -0.028 0.000 1.971 75 A HA -0.231 4.088 4.320 -0.001 0.000 0.222 75 A C 2.167 179.747 177.584 -0.008 0.000 1.182 75 A CA 1.640 53.666 52.037 -0.019 0.000 0.649 75 A CB -0.497 18.491 19.000 -0.021 0.000 0.818 75 A HN 0.822 nan 8.150 nan 0.000 0.458 76 R N -1.648 118.852 120.500 -0.000 0.000 2.339 76 R HA 0.189 4.529 4.340 -0.001 0.000 0.199 76 R C 1.292 177.601 176.300 0.014 0.000 1.018 76 R CA 0.587 56.693 56.100 0.010 0.000 1.036 76 R CB -0.205 30.107 30.300 0.020 0.000 0.899 76 R HN 0.814 nan 8.270 nan 0.000 0.473 77 G N -0.493 108.313 108.800 0.010 0.000 2.131 77 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.223 77 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.223 77 G C -0.022 174.894 174.900 0.026 0.000 0.990 77 G CA -0.068 45.040 45.100 0.014 0.000 0.671 77 G HN 0.507 nan 8.290 nan 0.000 0.521 78 A N -0.878 121.959 122.820 0.028 0.000 2.322 78 A HA 1.001 5.320 4.320 -0.001 0.000 0.327 78 A C 0.358 177.954 177.584 0.020 0.000 1.134 78 A CA -0.055 52.011 52.037 0.048 0.000 0.831 78 A CB 1.760 20.803 19.000 0.071 0.000 1.288 78 A HN 1.790 nan 8.150 nan 0.000 0.472 79 V N -1.164 118.762 119.914 0.021 0.000 2.630 79 V HA 0.786 4.905 4.120 -0.001 0.000 0.305 79 V C -0.095 175.926 176.094 -0.123 0.000 1.046 79 V CA -0.908 61.344 62.300 -0.080 0.000 0.934 79 V CB 1.369 33.113 31.823 -0.132 0.000 1.003 79 V HN 0.940 nan 8.190 nan 0.000 0.451 80 R N 2.869 123.238 120.500 -0.217 0.000 2.393 80 R HA 0.588 4.928 4.340 -0.001 0.000 0.315 80 R C -1.820 174.282 176.300 -0.330 0.000 0.952 80 R CA -0.569 55.436 56.100 -0.159 0.000 0.842 80 R CB 1.235 31.516 30.300 -0.032 0.000 1.163 80 R HN 0.745 nan 8.270 nan 0.000 0.450 81 F N 5.595 125.348 119.950 -0.329 0.000 2.420 81 F HA 0.482 5.009 4.527 -0.001 0.000 0.342 81 F C 0.203 175.875 175.800 -0.214 0.000 1.113 81 F CA -0.089 57.605 58.000 -0.510 0.000 1.059 81 F CB 0.937 39.116 39.000 -1.368 0.000 1.128 81 F HN 0.463 nan 8.300 nan 0.000 0.475 82 W N 2.662 123.948 121.300 -0.024 0.000 3.098 82 W HA 0.724 5.383 4.660 -0.001 0.000 0.367 82 W C -1.670 174.846 176.519 -0.004 0.000 1.163 82 W CA -1.936 55.449 57.345 0.066 0.000 1.113 82 W CB 1.151 30.670 29.460 0.098 0.000 1.501 82 W HN 0.848 nan 8.180 nan 0.000 0.598 83 c N 1.224 119.926 118.600 0.170 0.000 3.276 83 c HA 0.569 5.138 4.570 -0.001 0.000 0.394 83 c C -0.991 173.178 174.090 0.133 0.000 1.065 83 c CA -0.228 55.977 56.329 -0.207 0.000 1.159 83 c CB 0.934 43.132 42.510 -0.520 0.000 1.527 83 c HN 0.940 nan 8.230 nan 0.000 0.571 84 S N 4.778 120.577 115.700 0.165 0.000 2.498 84 S HA 0.669 5.139 4.470 -0.001 0.000 0.317 84 S C -0.416 174.178 174.600 -0.009 0.000 1.090 84 S CA -0.744 57.541 58.200 0.143 0.000 1.089 84 S CB 1.106 64.476 63.200 0.284 0.000 0.997 84 S HN 0.985 nan 8.310 nan 0.000 0.470 85 L N 2.778 123.937 121.223 -0.108 0.000 2.506 85 L HA 0.213 4.553 4.340 -0.001 0.000 0.281 85 L C -2.065 174.763 176.870 -0.071 0.000 1.228 85 L CA -1.310 53.428 54.840 -0.171 0.000 0.850 85 L CB -0.076 41.803 42.059 -0.300 0.000 1.110 85 L HN 0.422 nan 8.230 nan 0.000 0.496 86 P HA 0.103 nan 4.420 nan 0.000 0.275 86 P C 0.641 177.948 177.300 0.010 0.000 1.227 86 P CA -0.293 62.825 63.100 0.030 0.000 0.781 86 P CB 0.675 32.429 31.700 0.091 0.000 0.906 87 T N 1.722 116.282 114.554 0.011 0.000 2.649 87 T HA -0.276 4.073 4.350 -0.001 0.000 0.268 87 T C 1.632 176.337 174.700 0.009 0.000 1.036 87 T CA 2.088 64.189 62.100 0.002 0.000 1.157 87 T CB -0.798 68.074 68.868 0.007 0.000 0.861 87 T HN 0.529 nan 8.240 nan 0.000 0.445 88 A N 1.099 123.935 122.820 0.027 0.000 2.248 88 A HA -0.036 4.284 4.320 -0.001 0.000 0.210 88 A C 1.436 179.046 177.584 0.043 0.000 1.174 88 A CA 0.955 53.013 52.037 0.034 0.000 0.750 88 A CB -0.188 18.838 19.000 0.043 0.000 0.780 88 A HN 0.370 nan 8.150 nan 0.000 0.478 89 D N -1.344 119.078 120.400 0.036 0.000 2.469 89 D HA 0.037 4.676 4.640 -0.001 0.000 0.213 89 D C 0.841 177.122 176.300 -0.031 0.000 1.135 89 D CA 0.953 54.978 54.000 0.042 0.000 0.834 89 D CB 0.188 41.057 40.800 0.115 0.000 1.009 89 D HN 0.471 nan 8.370 nan 0.000 0.507 90 T N -1.234 113.295 114.554 -0.041 0.000 3.332 90 T HA 0.223 4.572 4.350 -0.001 0.000 0.246 90 T C 0.663 175.327 174.700 -0.059 0.000 0.943 90 T CA -0.428 61.631 62.100 -0.068 0.000 0.922 90 T CB -0.265 68.560 68.868 -0.072 0.000 1.086 90 T HN -0.304 nan 8.240 nan 0.000 0.590 91 S N 1.203 116.879 115.700 -0.041 0.000 2.562 91 S HA 0.185 4.655 4.470 -0.001 0.000 0.281 91 S C 1.270 175.822 174.600 -0.079 0.000 1.333 91 S CA -0.624 57.559 58.200 -0.029 0.000 1.052 91 S CB 1.150 64.352 63.200 0.003 0.000 0.884 91 S HN 0.480 nan 8.310 nan 0.000 0.506 92 S N 0.839 116.468 115.700 -0.118 0.000 2.478 92 S HA 0.174 4.643 4.470 -0.001 0.000 0.222 92 S C 0.352 174.623 174.600 -0.548 0.000 1.008 92 S CA 0.445 58.420 58.200 -0.375 0.000 0.928 92 S CB -0.080 62.749 63.200 -0.618 0.000 0.781 92 S HN 0.675 nan 8.310 nan 0.000 0.518 93 F N 1.171 121.173 119.950 0.087 0.000 2.698 93 F HA 0.337 4.863 4.527 -0.001 0.000 0.304 93 F C 0.136 176.028 175.800 0.154 0.000 1.108 93 F CA -0.605 57.474 58.000 0.131 0.000 1.263 93 F CB 0.535 39.564 39.000 0.049 0.000 1.013 93 F HN -0.071 nan 8.300 nan 0.000 0.532 94 V N -2.512 117.475 119.914 0.121 0.000 2.815 94 V HA 0.713 4.833 4.120 -0.001 0.000 0.314 94 V C -2.817 173.068 176.094 -0.348 0.000 1.064 94 V CA -3.140 59.154 62.300 -0.011 0.000 0.952 94 V CB 1.705 33.517 31.823 -0.019 0.000 1.020 94 V HN -0.199 nan 8.190 nan 0.000 0.439 95 P HA 0.418 nan 4.420 nan 0.000 0.276 95 P C -1.051 176.074 177.300 -0.292 0.000 1.230 95 P CA -0.159 62.666 63.100 -0.459 0.000 0.776 95 P CB 0.800 32.400 31.700 -0.167 0.000 0.888 96 L N 3.374 124.431 121.223 -0.278 0.000 2.298 96 L HA 0.325 4.665 4.340 -0.001 0.000 0.284 96 L C -0.046 176.745 176.870 -0.132 0.000 1.013 96 L CA -0.283 54.459 54.840 -0.163 0.000 0.824 96 L CB 0.603 42.584 42.059 -0.130 0.000 1.221 96 L HN 0.221 nan 8.230 nan 0.000 0.418 97 E N 5.259 125.371 120.200 -0.147 0.000 2.259 97 E HA 0.352 4.701 4.350 -0.001 0.000 0.281 97 E C -1.219 175.381 176.600 0.001 0.000 1.037 97 E CA -0.086 56.234 56.400 -0.133 0.000 0.854 97 E CB 1.092 30.631 29.700 -0.267 0.000 1.051 97 E HN 0.584 nan 8.360 nan 0.000 0.409 98 L N 4.137 125.326 121.223 -0.057 0.000 2.362 98 L HA 0.574 4.914 4.340 -0.001 0.000 0.271 98 L C -0.060 176.763 176.870 -0.079 0.000 1.002 98 L CA -0.670 54.148 54.840 -0.035 0.000 0.818 98 L CB 1.797 43.796 42.059 -0.099 0.000 1.298 98 L HN 0.286 nan 8.230 nan 0.000 0.420 99 R N 2.356 122.777 120.500 -0.132 0.000 2.522 99 R HA 0.555 4.895 4.340 -0.001 0.000 0.273 99 R C -1.743 174.350 176.300 -0.346 0.000 1.133 99 R CA -0.703 55.320 56.100 -0.129 0.000 0.969 99 R CB 2.552 32.847 30.300 -0.008 0.000 1.235 99 R HN 0.246 nan 8.270 nan 0.000 0.433 100 V N 2.340 122.061 119.914 -0.320 0.000 2.417 100 V HA 0.566 4.685 4.120 -0.001 0.000 0.291 100 V C -0.111 175.860 176.094 -0.205 0.000 1.024 100 V CA -0.486 61.623 62.300 -0.320 0.000 0.861 100 V CB 1.894 33.416 31.823 -0.503 0.000 0.985 100 V HN 0.908 nan 8.190 nan 0.000 0.436 101 T N 1.838 116.346 114.554 -0.077 0.000 2.900 101 T HA 0.808 5.157 4.350 -0.001 0.000 0.295 101 T C -0.040 174.715 174.700 0.092 0.000 1.044 101 T CA -0.536 61.540 62.100 -0.040 0.000 0.995 101 T CB 1.889 70.705 68.868 -0.087 0.000 1.072 101 T HN 0.916 nan 8.240 nan 0.000 0.473 102 A N 1.342 124.203 122.820 0.069 0.000 2.466 102 A HA 0.605 4.924 4.320 -0.001 0.000 0.238 102 A C 1.228 178.788 177.584 -0.040 0.000 1.074 102 A CA -0.201 51.851 52.037 0.026 0.000 0.774 102 A CB -0.426 18.559 19.000 -0.024 0.000 1.015 102 A HN 1.429 nan 8.150 nan 0.000 0.498 103 A N 1.299 124.058 122.820 -0.101 0.000 2.958 103 A HA 0.441 4.761 4.320 -0.001 0.000 0.247 103 A C 0.962 178.506 177.584 -0.065 0.000 1.679 103 A CA 0.582 52.574 52.037 -0.074 0.000 1.345 103 A CB -1.276 17.669 19.000 -0.091 0.000 1.013 103 A HN 1.801 nan 8.150 nan 0.000 0.641 104 S N -2.994 112.671 115.700 -0.059 0.000 2.775 104 S HA 0.355 4.824 4.470 -0.001 0.000 0.227 104 S C 1.087 175.654 174.600 -0.055 0.000 0.845 104 S CA 0.625 58.793 58.200 -0.054 0.000 1.407 104 S CB -0.826 62.342 63.200 -0.054 0.000 1.259 104 S HN 2.032 nan 8.310 nan 0.000 0.612 105 G N 1.439 110.203 108.800 -0.059 0.000 2.189 105 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.267 105 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.267 105 G C 0.454 175.310 174.900 -0.075 0.000 0.975 105 G CA 0.085 45.142 45.100 -0.071 0.000 0.644 105 G HN 1.764 nan 8.290 nan 0.000 0.537 106 A N 1.625 124.406 122.820 -0.065 0.000 2.451 106 A HA 0.596 4.915 4.320 -0.001 0.000 0.266 106 A C -1.007 176.526 177.584 -0.084 0.000 1.119 106 A CA -0.474 51.522 52.037 -0.069 0.000 0.786 106 A CB 0.316 19.282 19.000 -0.057 0.000 1.061 106 A HN 0.323 nan 8.150 nan 0.000 0.503 107 P HA 0.163 nan 4.420 nan 0.000 0.267 107 P C -0.057 177.121 177.300 -0.204 0.000 1.205 107 P CA 0.114 63.127 63.100 -0.144 0.000 0.765 107 P CB 1.524 33.142 31.700 -0.137 0.000 0.828 108 R N 3.208 123.534 120.500 -0.291 0.000 2.411 108 R HA 0.286 4.625 4.340 -0.001 0.000 0.176 108 R C -0.080 175.749 176.300 -0.784 0.000 1.072 108 R CA 1.030 56.791 56.100 -0.565 0.000 1.132 108 R CB 0.055 29.981 30.300 -0.624 0.000 1.203 108 R HN 0.419 nan 8.270 nan 0.000 0.537 109 Y N -0.428 119.674 120.300 -0.330 0.000 2.570 109 Y HA 0.548 5.097 4.550 -0.001 0.000 0.345 109 Y C -0.713 175.103 175.900 -0.140 0.000 1.014 109 Y CA -0.976 56.954 58.100 -0.283 0.000 1.063 109 Y CB 1.938 40.131 38.460 -0.445 0.000 1.272 109 Y HN 0.081 nan 8.280 nan 0.000 0.477 110 H N 2.029 121.102 119.070 0.006 0.000 3.235 110 H HA 0.463 5.018 4.556 -0.001 0.000 0.324 110 H C -1.670 173.661 175.328 0.004 0.000 1.059 110 H CA -0.512 55.526 56.048 -0.017 0.000 1.497 110 H CB 1.531 31.282 29.762 -0.019 0.000 1.986 110 H HN 0.904 nan 8.280 nan 0.000 0.444 111 R N 3.169 123.475 120.500 -0.324 0.000 2.905 111 R HA 0.733 5.073 4.340 -0.001 0.000 0.260 111 R C -1.732 174.385 176.300 -0.305 0.000 1.086 111 R CA -0.721 55.248 56.100 -0.217 0.000 0.978 111 R CB 2.212 32.443 30.300 -0.115 0.000 1.215 111 R HN 0.222 nan 8.270 nan 0.000 0.480 112 V N 3.725 123.547 119.914 -0.153 0.000 2.711 112 V HA 0.471 4.590 4.120 -0.001 0.000 0.304 112 V C -0.524 175.546 176.094 -0.040 0.000 1.097 112 V CA -0.433 61.798 62.300 -0.114 0.000 0.906 112 V CB 1.588 33.366 31.823 -0.074 0.000 1.015 112 V HN 0.754 nan 8.190 nan 0.000 0.427 113 I N 1.328 121.863 120.570 -0.059 0.000 3.567 113 I HA 0.765 4.934 4.170 -0.001 0.000 0.302 113 I C -1.262 174.796 176.117 -0.098 0.000 1.158 113 I CA -1.053 60.249 61.300 0.002 0.000 1.027 113 I CB 2.731 40.737 38.000 0.010 0.000 1.363 113 I HN 0.576 nan 8.210 nan 0.000 0.480 114 H N 0.148 119.196 119.070 -0.036 0.000 3.108 114 H HA 0.471 5.027 4.556 -0.001 0.000 0.329 114 H C 0.122 175.404 175.328 -0.077 0.000 0.978 114 H CA -0.430 55.582 56.048 -0.060 0.000 1.413 114 H CB 1.842 31.572 29.762 -0.053 0.000 1.670 114 H HN 0.550 nan 8.280 nan 0.000 0.512 115 I N 1.515 122.062 120.570 -0.038 0.000 2.399 115 I HA -0.340 3.829 4.170 -0.001 0.000 0.254 115 I C 2.146 178.229 176.117 -0.057 0.000 1.146 115 I CA 1.321 62.586 61.300 -0.059 0.000 1.412 115 I CB -0.080 37.860 38.000 -0.100 0.000 1.076 115 I HN 0.685 nan 8.210 nan 0.000 0.432 116 N N 0.711 119.382 118.700 -0.049 0.000 2.409 116 N HA -0.162 4.577 4.740 -0.001 0.000 0.179 116 N C 1.001 176.571 175.510 0.100 0.000 1.032 116 N CA 0.921 54.018 53.050 0.079 0.000 0.898 116 N CB -0.344 38.133 38.487 -0.017 0.000 0.971 116 N HN 0.485 nan 8.380 nan 0.000 0.441 117 E N 0.118 120.330 120.200 0.019 0.000 2.370 117 E HA 0.195 4.544 4.350 -0.001 0.000 0.194 117 E C -0.394 176.130 176.600 -0.127 0.000 1.057 117 E CA -0.127 56.248 56.400 -0.042 0.000 1.011 117 E CB 0.704 30.388 29.700 -0.026 0.000 1.132 117 E HN 0.031 nan 8.360 nan 0.000 0.450 118 V N 1.341 121.172 119.914 -0.139 0.000 3.374 118 V HA 0.061 4.180 4.120 -0.001 0.000 0.486 118 V C -0.533 175.488 176.094 -0.123 0.000 1.595 118 V CA -0.222 61.968 62.300 -0.183 0.000 1.863 118 V CB 1.049 32.893 31.823 0.036 0.000 1.242 118 V HN -0.046 nan 8.190 nan 0.000 0.631 119 V N 2.348 122.132 119.914 -0.215 0.000 2.614 119 V HA 0.367 4.486 4.120 -0.001 0.000 0.291 119 V C -0.007 176.048 176.094 -0.065 0.000 1.049 119 V CA -0.152 62.072 62.300 -0.127 0.000 1.038 119 V CB 1.503 33.198 31.823 -0.215 0.000 0.980 119 V HN 0.378 nan 8.190 nan 0.000 0.481 120 L N 6.197 127.502 121.223 0.136 0.000 2.489 120 L HA 0.443 4.783 4.340 -0.001 0.000 0.257 120 L C -0.554 176.372 176.870 0.093 0.000 1.215 120 L CA 0.023 54.963 54.840 0.167 0.000 0.915 120 L CB 0.785 42.957 42.059 0.189 0.000 1.146 120 L HN 0.413 nan 8.230 nan 0.000 0.494 121 L N 1.552 122.788 121.223 0.020 0.000 2.476 121 L HA 0.263 4.603 4.340 -0.001 0.000 0.264 121 L C 0.528 177.410 176.870 0.020 0.000 1.224 121 L CA 0.401 55.248 54.840 0.011 0.000 0.821 121 L CB 0.395 42.436 42.059 -0.029 0.000 1.101 121 L HN 0.540 nan 8.230 nan 0.000 0.488 122 D N 0.063 120.481 120.400 0.030 0.000 2.377 122 D HA 0.394 5.034 4.640 -0.001 0.000 0.245 122 D C -0.035 176.292 176.300 0.046 0.000 1.196 122 D CA -0.164 53.854 54.000 0.031 0.000 0.962 122 D CB 0.909 41.731 40.800 0.038 0.000 1.127 122 D HN 0.630 nan 8.370 nan 0.000 0.471 123 A N 1.093 123.941 122.820 0.047 0.000 2.340 123 A HA 0.491 4.811 4.320 -0.001 0.000 0.268 123 A C -2.190 175.458 177.584 0.108 0.000 1.100 123 A CA -1.008 51.071 52.037 0.070 0.000 0.803 123 A CB -0.090 18.945 19.000 0.058 0.000 1.043 123 A HN 0.326 nan 8.150 nan 0.000 0.488 124 P HA 0.240 nan 4.420 nan 0.000 0.270 124 P C -0.317 177.075 177.300 0.154 0.000 1.221 124 P CA 0.183 63.404 63.100 0.201 0.000 0.788 124 P CB 0.464 32.269 31.700 0.175 0.000 0.904 125 V N -3.375 116.646 119.914 0.179 0.000 3.167 125 V HA 0.846 4.965 4.120 -0.001 0.000 0.310 125 V C 0.640 176.827 176.094 0.155 0.000 1.207 125 V CA -0.478 61.904 62.300 0.137 0.000 1.059 125 V CB 0.883 32.768 31.823 0.103 0.000 1.079 125 V HN 0.796 nan 8.190 nan 0.000 0.446 126 G N 0.745 109.614 108.800 0.115 0.000 2.356 126 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.296 126 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.296 126 G C -0.410 174.574 174.900 0.141 0.000 1.022 126 G CA 0.767 45.931 45.100 0.106 0.000 0.961 126 G HN 1.654 nan 8.290 nan 0.000 0.510 127 L N 0.726 122.042 121.223 0.156 0.000 2.361 127 L HA 0.616 4.956 4.340 -0.001 0.000 0.278 127 L C 0.427 177.376 176.870 0.133 0.000 1.113 127 L CA -0.459 54.494 54.840 0.188 0.000 0.849 127 L CB 1.296 43.438 42.059 0.139 0.000 1.155 127 L HN 0.542 nan 8.230 nan 0.000 0.452 128 V N 2.786 122.777 119.914 0.129 0.000 2.823 128 V HA 0.990 5.109 4.120 -0.001 0.000 0.312 128 V C -0.118 176.008 176.094 0.053 0.000 1.072 128 V CA -0.515 61.832 62.300 0.079 0.000 0.937 128 V CB 1.080 32.932 31.823 0.049 0.000 1.013 128 V HN 1.018 nan 8.190 nan 0.000 0.430 129 A N 3.490 126.332 122.820 0.038 0.000 2.350 129 A HA 0.973 5.293 4.320 -0.001 0.000 0.324 129 A C -0.346 177.234 177.584 -0.006 0.000 1.118 129 A CA -0.854 51.171 52.037 -0.021 0.000 0.783 129 A CB 1.812 20.830 19.000 0.029 0.000 1.236 129 A HN 0.970 nan 8.150 nan 0.000 0.457 130 R N 1.561 122.039 120.500 -0.037 0.000 2.707 130 R HA 0.481 4.820 4.340 -0.001 0.000 0.272 130 R C -2.254 174.036 176.300 -0.016 0.000 1.011 130 R CA -0.806 55.286 56.100 -0.014 0.000 0.893 130 R CB 1.622 31.913 30.300 -0.015 0.000 1.233 130 R HN 0.672 nan 8.270 nan 0.000 0.464 131 L N 3.149 124.374 121.223 0.003 0.000 2.259 131 L HA 0.445 4.784 4.340 -0.001 0.000 0.288 131 L C -0.305 176.570 176.870 0.009 0.000 1.051 131 L CA 0.040 54.886 54.840 0.011 0.000 0.824 131 L CB 1.041 43.113 42.059 0.022 0.000 1.206 131 L HN 0.735 nan 8.230 nan 0.000 0.429 132 A N 3.750 126.579 122.820 0.015 0.000 2.898 132 A HA 0.048 4.367 4.320 -0.001 0.000 0.288 132 A C 1.216 178.797 177.584 -0.006 0.000 1.771 132 A CA -0.055 51.986 52.037 0.006 0.000 1.383 132 A CB -0.831 18.183 19.000 0.023 0.000 1.028 132 A HN 0.874 nan 8.150 nan 0.000 0.595 133 D N 2.073 122.468 120.400 -0.008 0.000 2.549 133 D HA -0.284 4.355 4.640 -0.001 0.000 0.199 133 D C 1.645 177.930 176.300 -0.026 0.000 1.034 133 D CA 2.508 56.501 54.000 -0.012 0.000 0.880 133 D CB -0.310 40.483 40.800 -0.012 0.000 1.044 133 D HN 0.812 nan 8.370 nan 0.000 0.469 134 E N -0.167 120.013 120.200 -0.034 0.000 2.136 134 E HA -0.191 4.158 4.350 -0.001 0.000 0.202 134 E C 2.081 178.635 176.600 -0.076 0.000 1.019 134 E CA 2.101 58.473 56.400 -0.047 0.000 0.819 134 E CB -0.162 29.510 29.700 -0.046 0.000 0.739 134 E HN 0.388 nan 8.360 nan 0.000 0.458 135 S N -2.353 113.280 115.700 -0.111 0.000 2.520 135 S HA 0.369 4.838 4.470 -0.001 0.000 0.219 135 S C 1.591 176.071 174.600 -0.200 0.000 1.028 135 S CA 0.018 58.088 58.200 -0.217 0.000 0.921 135 S CB 1.059 64.017 63.200 -0.404 0.000 0.844 135 S HN 0.442 nan 8.310 nan 0.000 0.495 136 G N 1.137 109.892 108.800 -0.074 0.000 2.141 136 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.231 136 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.231 136 G C -0.268 174.724 174.900 0.153 0.000 0.984 136 G CA -0.073 45.041 45.100 0.022 0.000 0.660 136 G HN 0.601 nan 8.290 nan 0.000 0.525 137 H N -0.654 118.395 119.070 -0.035 0.000 2.482 137 H HA 0.622 5.177 4.556 -0.001 0.000 0.344 137 H C 0.315 175.604 175.328 -0.065 0.000 1.151 137 H CA -0.627 55.391 56.048 -0.051 0.000 1.300 137 H CB 1.633 31.367 29.762 -0.046 0.000 1.494 137 H HN 0.087 nan 8.280 nan 0.000 0.542 138 V N 3.803 123.698 119.914 -0.031 0.000 2.432 138 V HA 0.212 4.331 4.120 -0.001 0.000 0.275 138 V C -0.300 175.712 176.094 -0.136 0.000 1.043 138 V CA -0.483 61.752 62.300 -0.108 0.000 0.925 138 V CB 1.343 33.050 31.823 -0.193 0.000 0.985 138 V HN 0.445 nan 8.190 nan 0.000 0.466 139 V N 7.073 126.919 119.914 -0.113 0.000 2.409 139 V HA 0.476 4.595 4.120 -0.001 0.000 0.291 139 V C -0.190 175.835 176.094 -0.115 0.000 1.020 139 V CA -0.550 61.691 62.300 -0.099 0.000 0.848 139 V CB 1.584 33.373 31.823 -0.056 0.000 0.990 139 V HN 0.603 nan 8.190 nan 0.000 0.430 140 L N 5.309 126.476 121.223 -0.094 0.000 2.322 140 L HA 0.724 5.064 4.340 -0.001 0.000 0.279 140 L C 0.161 177.090 176.870 0.099 0.000 1.036 140 L CA -0.459 54.390 54.840 0.016 0.000 0.807 140 L CB 1.456 43.563 42.059 0.080 0.000 1.226 140 L HN 0.520 nan 8.230 nan 0.000 0.433 141 R N 2.043 122.635 120.500 0.153 0.000 2.771 141 R HA 0.574 4.913 4.340 -0.001 0.000 0.274 141 R C -1.823 174.622 176.300 0.241 0.000 0.987 141 R CA -0.506 55.553 56.100 -0.068 0.000 0.908 141 R CB 2.913 33.149 30.300 -0.108 0.000 1.213 141 R HN 0.760 nan 8.270 nan 0.000 0.468 142 W N 1.538 122.774 121.300 -0.106 0.000 2.826 142 W HA 0.579 5.238 4.660 -0.001 0.000 0.410 142 W C -1.921 174.545 176.519 -0.089 0.000 1.128 142 W CA -0.901 56.392 57.345 -0.087 0.000 1.176 142 W CB 0.646 30.048 29.460 -0.097 0.000 1.475 142 W HN 0.316 nan 8.180 nan 0.000 0.588 143 L N 0.966 122.316 121.223 0.212 0.000 2.301 143 L HA 0.703 5.043 4.340 -0.001 0.000 0.264 143 L C -2.261 174.772 176.870 0.272 0.000 1.016 143 L CA -2.326 52.583 54.840 0.115 0.000 0.821 143 L CB 2.025 44.142 42.059 0.096 0.000 1.346 143 L HN 0.062 nan 8.230 nan 0.000 0.429 144 P HA 0.261 nan 4.420 nan 0.000 0.276 144 P C -2.627 174.817 177.300 0.239 0.000 1.261 144 P CA -1.547 61.763 63.100 0.350 0.000 0.800 144 P CB -0.153 31.717 31.700 0.284 0.000 1.066 145 P HA 0.076 nan 4.420 nan 0.000 0.262 145 P C -2.299 175.060 177.300 0.098 0.000 1.182 145 P CA -0.418 62.763 63.100 0.134 0.000 0.761 145 P CB -1.097 30.660 31.700 0.096 0.000 0.795 146 P HA -0.049 nan 4.420 nan 0.000 0.264 146 P C 0.090 177.415 177.300 0.042 0.000 1.193 146 P CA 0.746 63.881 63.100 0.059 0.000 0.763 146 P CB 0.083 31.813 31.700 0.050 0.000 0.810 147 E N -1.002 119.219 120.200 0.036 0.000 2.971 147 E HA -0.165 4.184 4.350 -0.001 0.000 0.278 147 E C -0.551 176.058 176.600 0.015 0.000 1.009 147 E CA 0.991 57.405 56.400 0.023 0.000 0.862 147 E CB -2.618 27.092 29.700 0.017 0.000 1.436 147 E HN 0.433 nan 8.360 nan 0.000 0.434 148 T N 2.567 117.134 114.554 0.023 0.000 2.799 148 T HA 0.445 4.795 4.350 -0.001 0.000 0.286 148 T C -1.580 173.121 174.700 0.002 0.000 0.973 148 T CA -0.959 61.142 62.100 0.002 0.000 1.035 148 T CB 2.098 70.970 68.868 0.007 0.000 0.932 148 T HN 0.035 nan 8.240 nan 0.000 0.469 149 P HA 0.328 nan 4.420 nan 0.000 0.280 149 P C -0.007 177.272 177.300 -0.034 0.000 1.272 149 P CA -0.617 62.472 63.100 -0.018 0.000 0.819 149 P CB 0.540 32.221 31.700 -0.031 0.000 1.122 150 M N -0.869 118.729 119.600 -0.003 0.000 2.360 150 M HA -0.133 4.346 4.480 -0.001 0.000 0.202 150 M C 0.937 177.296 176.300 0.098 0.000 0.390 150 M CA 1.222 56.523 55.300 0.003 0.000 0.470 150 M CB -3.191 29.314 32.600 -0.157 0.000 1.637 150 M HN 0.661 nan 8.290 nan 0.000 0.885 151 T N -3.812 110.814 114.554 0.121 0.000 3.007 151 T HA -0.013 4.337 4.350 -0.001 0.000 0.270 151 T C 1.489 176.304 174.700 0.191 0.000 1.107 151 T CA 1.302 63.490 62.100 0.146 0.000 1.118 151 T CB -0.218 68.732 68.868 0.137 0.000 0.889 151 T HN 0.658 nan 8.240 nan 0.000 0.506 152 S N 0.081 115.920 115.700 0.231 0.000 2.671 152 S HA 0.122 4.591 4.470 -0.001 0.000 0.220 152 S C 0.920 175.572 174.600 0.086 0.000 0.951 152 S CA -0.353 57.936 58.200 0.149 0.000 0.932 152 S CB -0.534 62.717 63.200 0.085 0.000 0.777 152 S HN 0.671 nan 8.310 nan 0.000 0.508 153 H N 0.239 119.350 119.070 0.069 0.000 2.827 153 H HA 0.492 5.047 4.556 -0.001 0.000 0.269 153 H C 0.082 175.412 175.328 0.003 0.000 1.031 153 H CA -0.447 55.641 56.048 0.066 0.000 1.202 153 H CB 0.324 30.171 29.762 0.143 0.000 1.511 153 H HN 0.404 nan 8.280 nan 0.000 0.517 154 I N 1.712 122.326 120.570 0.074 0.000 2.474 154 I HA 0.197 4.366 4.170 -0.001 0.000 0.287 154 I C 0.261 176.237 176.117 -0.235 0.000 1.048 154 I CA -0.170 61.050 61.300 -0.134 0.000 1.383 154 I CB 1.040 38.923 38.000 -0.195 0.000 1.412 154 I HN 0.029 nan 8.210 nan 0.000 0.531 155 R N 4.697 125.001 120.500 -0.327 0.000 2.668 155 R HA 0.632 4.971 4.340 -0.001 0.000 0.279 155 R C -1.545 174.544 176.300 -0.351 0.000 0.976 155 R CA -0.682 55.300 56.100 -0.196 0.000 0.978 155 R CB 1.746 31.974 30.300 -0.121 0.000 1.133 155 R HN 0.406 nan 8.270 nan 0.000 0.484 156 Y N -0.335 120.156 120.300 0.319 0.000 2.545 156 Y HA 0.330 4.879 4.550 -0.001 0.000 0.348 156 Y C -0.276 175.826 175.900 0.335 0.000 1.002 156 Y CA -0.869 57.444 58.100 0.356 0.000 1.039 156 Y CB 2.194 40.837 38.460 0.305 0.000 1.271 156 Y HN 0.472 nan 8.280 nan 0.000 0.467 157 E N 1.494 121.866 120.200 0.286 0.000 2.234 157 E HA 0.640 4.989 4.350 -0.001 0.000 0.266 157 E C -1.914 174.696 176.600 0.017 0.000 0.877 157 E CA -0.729 55.691 56.400 0.032 0.000 0.758 157 E CB 1.753 31.193 29.700 -0.433 0.000 1.170 157 E HN 0.475 nan 8.360 nan 0.000 0.415 158 V N 3.703 123.643 119.914 0.043 0.000 2.394 158 V HA 0.213 4.332 4.120 -0.001 0.000 0.282 158 V C -0.309 175.826 176.094 0.067 0.000 1.031 158 V CA -0.662 61.653 62.300 0.024 0.000 0.881 158 V CB 1.495 33.322 31.823 0.006 0.000 0.982 158 V HN 0.700 nan 8.190 nan 0.000 0.451 159 D N 3.841 124.254 120.400 0.021 0.000 2.233 159 D HA 0.504 5.143 4.640 -0.001 0.000 0.240 159 D C -0.828 175.422 176.300 -0.083 0.000 1.074 159 D CA -0.146 53.774 54.000 -0.133 0.000 0.838 159 D CB 1.808 42.236 40.800 -0.621 0.000 1.124 159 D HN 0.275 nan 8.370 nan 0.000 0.475 160 V N 3.302 123.186 119.914 -0.050 0.000 2.350 160 V HA 0.453 4.572 4.120 -0.001 0.000 0.285 160 V C -0.238 175.770 176.094 -0.143 0.000 1.014 160 V CA -0.702 61.576 62.300 -0.037 0.000 0.831 160 V CB 1.329 33.235 31.823 0.139 0.000 1.000 160 V HN 0.580 nan 8.190 nan 0.000 0.433 161 S N 3.492 119.033 115.700 -0.265 0.000 2.552 161 S HA 0.827 5.296 4.470 -0.001 0.000 0.314 161 S C 0.287 174.674 174.600 -0.355 0.000 1.099 161 S CA -0.262 57.772 58.200 -0.276 0.000 1.070 161 S CB 1.788 64.809 63.200 -0.298 0.000 0.998 161 S HN 0.988 nan 8.310 nan 0.000 0.474 162 A N 2.665 125.272 122.820 -0.355 0.000 2.378 162 A HA 0.899 5.219 4.320 -0.001 0.000 0.293 162 A C 0.706 178.059 177.584 -0.385 0.000 1.250 162 A CA -0.420 51.297 52.037 -0.533 0.000 0.915 162 A CB -0.286 18.398 19.000 -0.526 0.000 1.402 162 A HN 0.834 nan 8.150 nan 0.000 0.502 163 G N -0.120 108.442 108.800 -0.397 0.000 2.539 163 G HA2 0.377 4.336 3.960 -0.001 0.000 0.258 163 G HA3 0.377 4.336 3.960 -0.001 0.000 0.258 163 G C 0.599 175.391 174.900 -0.180 0.000 1.202 163 G CA 0.381 45.325 45.100 -0.259 0.000 0.851 163 G HN 1.221 nan 8.290 nan 0.000 0.556 164 N N 0.771 119.388 118.700 -0.139 0.000 1.024 164 N HA -0.346 4.394 4.740 -0.001 0.000 0.144 164 N C 1.717 177.168 175.510 -0.099 0.000 0.436 164 N CA 2.142 55.131 53.050 -0.102 0.000 0.918 164 N CB -1.241 37.199 38.487 -0.079 0.000 1.536 164 N HN 0.962 nan 8.380 nan 0.000 0.511 165 G N -0.196 108.555 108.800 -0.081 0.000 2.920 165 G HA2 0.401 4.360 3.960 -0.001 0.000 0.208 165 G HA3 0.401 4.360 3.960 -0.001 0.000 0.208 165 G C 0.417 175.270 174.900 -0.077 0.000 1.159 165 G CA 0.688 45.745 45.100 -0.070 0.000 0.784 165 G HN 0.917 nan 8.290 nan 0.000 0.535 166 A N 0.359 123.120 122.820 -0.098 0.000 2.280 166 A HA 0.730 5.049 4.320 -0.001 0.000 0.320 166 A C 0.262 177.763 177.584 -0.138 0.000 1.366 166 A CA -0.002 51.973 52.037 -0.105 0.000 0.938 166 A CB 0.575 19.509 19.000 -0.110 0.000 1.157 166 A HN 0.902 nan 8.150 nan 0.000 0.536 167 G N 1.188 109.922 108.800 -0.110 0.000 2.078 167 G HA2 0.466 4.426 3.960 -0.001 0.000 0.297 167 G HA3 0.466 4.426 3.960 -0.001 0.000 0.297 167 G C -0.812 174.039 174.900 -0.081 0.000 1.370 167 G CA -0.184 44.845 45.100 -0.118 0.000 1.222 167 G HN 0.672 nan 8.290 nan 0.000 0.586 168 S N -0.289 115.373 115.700 -0.063 0.000 2.681 168 S HA 0.690 5.159 4.470 -0.001 0.000 0.299 168 S C 0.355 174.928 174.600 -0.046 0.000 1.113 168 S CA -0.521 57.654 58.200 -0.042 0.000 1.013 168 S CB 1.743 64.930 63.200 -0.021 0.000 1.076 168 S HN 0.621 nan 8.310 nan 0.000 0.534 169 V N 3.299 123.191 119.914 -0.037 0.000 2.389 169 V HA 0.352 4.471 4.120 -0.001 0.000 0.264 169 V C 0.161 176.244 176.094 -0.019 0.000 1.049 169 V CA -0.091 62.185 62.300 -0.040 0.000 0.932 169 V CB 0.751 32.554 31.823 -0.032 0.000 1.011 169 V HN 0.696 nan 8.190 nan 0.000 0.475 170 Q N 5.871 125.659 119.800 -0.019 0.000 2.363 170 Q HA 0.420 4.759 4.340 -0.001 0.000 0.265 170 Q C -0.870 175.139 176.000 0.016 0.000 1.032 170 Q CA -0.687 55.122 55.803 0.011 0.000 0.746 170 Q CB 1.281 30.041 28.738 0.037 0.000 1.237 170 Q HN 0.643 nan 8.270 nan 0.000 0.475 171 R N 1.360 121.875 120.500 0.025 0.000 2.828 171 R HA 0.702 5.041 4.340 -0.001 0.000 0.264 171 R C -0.755 175.577 176.300 0.053 0.000 1.022 171 R CA -0.812 55.311 56.100 0.037 0.000 1.021 171 R CB 1.917 32.237 30.300 0.034 0.000 1.163 171 R HN 0.362 nan 8.270 nan 0.000 0.494 172 V N 1.094 121.047 119.914 0.065 0.000 2.623 172 V HA 0.288 4.407 4.120 -0.001 0.000 0.304 172 V C -0.274 175.886 176.094 0.110 0.000 1.054 172 V CA -0.952 61.397 62.300 0.081 0.000 0.882 172 V CB 2.244 34.117 31.823 0.083 0.000 1.002 172 V HN 0.615 nan 8.190 nan 0.000 0.424 173 E N 3.677 123.952 120.200 0.123 0.000 2.227 173 E HA 0.559 4.908 4.350 -0.001 0.000 0.282 173 E C -1.265 175.445 176.600 0.183 0.000 1.015 173 E CA -0.564 55.937 56.400 0.168 0.000 0.823 173 E CB 2.236 32.027 29.700 0.151 0.000 1.081 173 E HN 0.420 nan 8.360 nan 0.000 0.396 174 I N 3.207 123.928 120.570 0.252 0.000 2.474 174 I HA 0.137 4.306 4.170 -0.001 0.000 0.294 174 I C -0.594 175.689 176.117 0.277 0.000 1.005 174 I CA -0.695 60.776 61.300 0.286 0.000 1.113 174 I CB 1.269 39.528 38.000 0.433 0.000 1.289 174 I HN 0.323 nan 8.210 nan 0.000 0.436 175 L N 5.263 126.612 121.223 0.209 0.000 2.439 175 L HA 0.276 4.616 4.340 -0.001 0.000 0.261 175 L C 0.638 177.624 176.870 0.194 0.000 1.153 175 L CA -0.408 54.529 54.840 0.163 0.000 0.808 175 L CB 0.216 42.335 42.059 0.101 0.000 1.126 175 L HN 0.637 nan 8.230 nan 0.000 0.460 176 E N 1.107 121.384 120.200 0.129 0.000 2.529 176 E HA 0.171 4.520 4.350 -0.001 0.000 0.259 176 E C 0.746 177.425 176.600 0.131 0.000 0.966 176 E CA 0.634 57.105 56.400 0.118 0.000 0.937 176 E CB 0.075 29.796 29.700 0.035 0.000 0.923 176 E HN 0.797 nan 8.360 nan 0.000 0.468 177 G N 3.560 112.484 108.800 0.206 0.000 2.258 177 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.233 177 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.233 177 G C 0.134 175.126 174.900 0.153 0.000 1.006 177 G CA -0.053 45.143 45.100 0.161 0.000 0.620 177 G HN 0.524 nan 8.290 nan 0.000 0.511 178 R N 1.448 122.059 120.500 0.185 0.000 2.340 178 R HA 0.499 4.838 4.340 -0.001 0.000 0.300 178 R C 0.476 176.699 176.300 -0.128 0.000 1.069 178 R CA 0.735 56.863 56.100 0.047 0.000 0.984 178 R CB 0.710 31.065 30.300 0.093 0.000 1.003 178 R HN 0.554 nan 8.270 nan 0.000 0.459 179 T N -1.402 112.853 114.554 -0.500 0.000 3.415 179 T HA 0.359 4.709 4.350 -0.001 0.000 0.282 179 T C 0.063 173.754 174.700 -1.682 0.000 1.007 179 T CA -0.566 60.764 62.100 -1.284 0.000 0.958 179 T CB 0.362 68.693 68.868 -0.894 0.000 1.171 179 T HN 0.591 nan 8.240 nan 0.000 0.500 180 E N 0.050 119.530 120.200 -1.199 0.000 2.423 180 E HA 0.568 4.917 4.350 -0.001 0.000 0.280 180 E C -1.974 174.455 176.600 -0.284 0.000 1.030 180 E CA -1.004 54.929 56.400 -0.778 0.000 0.812 180 E CB 2.496 31.950 29.700 -0.410 0.000 1.313 180 E HN 0.383 nan 8.360 nan 0.000 0.456 181 C N 2.000 121.264 119.300 -0.061 0.000 3.199 181 C HA 0.579 5.039 4.460 -0.001 0.000 0.392 181 C C -1.758 173.228 174.990 -0.006 0.000 1.050 181 C CA -0.511 58.544 59.018 0.061 0.000 1.222 181 C CB 0.463 28.357 27.740 0.256 0.000 1.595 181 C HN 0.508 nan 8.230 nan 0.000 0.560 182 V N 7.635 127.532 119.914 -0.028 0.000 2.313 182 V HA 0.579 4.698 4.120 -0.001 0.000 0.278 182 V C -0.511 175.501 176.094 -0.135 0.000 1.017 182 V CA -0.304 61.953 62.300 -0.071 0.000 0.823 182 V CB 1.044 32.855 31.823 -0.020 0.000 1.010 182 V HN 0.883 nan 8.190 nan 0.000 0.443 183 L N 6.608 127.718 121.223 -0.188 0.000 2.315 183 L HA 0.446 4.785 4.340 -0.001 0.000 0.283 183 L C 0.569 177.214 176.870 -0.374 0.000 1.089 183 L CA 0.493 55.202 54.840 -0.219 0.000 0.833 183 L CB 1.062 43.008 42.059 -0.187 0.000 1.170 183 L HN 0.723 nan 8.230 nan 0.000 0.442 184 S N 2.538 117.974 115.700 -0.439 0.000 2.578 184 S HA 0.424 4.894 4.470 -0.001 0.000 0.301 184 S C -0.300 174.129 174.600 -0.286 0.000 1.091 184 S CA -0.814 56.968 58.200 -0.698 0.000 1.032 184 S CB 1.364 64.130 63.200 -0.724 0.000 1.064 184 S HN 0.792 nan 8.310 nan 0.000 0.508 185 N N 0.470 119.064 118.700 -0.175 0.000 2.681 185 N HA -0.122 4.618 4.740 -0.001 0.000 0.265 185 N C -1.507 173.963 175.510 -0.066 0.000 1.157 185 N CA 0.097 53.107 53.050 -0.068 0.000 0.674 185 N CB -1.473 36.991 38.487 -0.038 0.000 0.887 185 N HN 0.406 nan 8.380 nan 0.000 0.557 186 L N -0.270 120.905 121.223 -0.080 0.000 2.376 186 L HA 0.595 4.934 4.340 -0.001 0.000 0.258 186 L C 0.496 177.381 176.870 0.026 0.000 1.013 186 L CA -1.212 53.575 54.840 -0.088 0.000 0.822 186 L CB 1.641 43.427 42.059 -0.456 0.000 1.388 186 L HN 0.111 nan 8.230 nan 0.000 0.413 187 R N 0.162 120.764 120.500 0.170 0.000 2.582 187 R HA 0.460 4.800 4.340 -0.001 0.000 0.271 187 R C 0.240 176.642 176.300 0.171 0.000 1.078 187 R CA -0.461 55.731 56.100 0.154 0.000 1.127 187 R CB 0.345 30.734 30.300 0.149 0.000 1.038 187 R HN 0.803 nan 8.270 nan 0.000 0.500 188 G N 0.452 109.315 108.800 0.105 0.000 2.503 188 G HA2 0.087 4.047 3.960 -0.001 0.000 0.257 188 G HA3 0.087 4.047 3.960 -0.001 0.000 0.257 188 G C 0.350 175.304 174.900 0.090 0.000 1.214 188 G CA -0.382 44.773 45.100 0.091 0.000 0.839 188 G HN 0.657 nan 8.290 nan 0.000 0.559 189 R N -0.625 119.925 120.500 0.084 0.000 3.863 189 R HA -0.161 4.178 4.340 -0.001 0.000 0.313 189 R C 0.203 176.538 176.300 0.059 0.000 1.202 189 R CA 1.262 57.400 56.100 0.062 0.000 0.852 189 R CB -2.292 28.030 30.300 0.036 0.000 1.292 189 R HN 0.684 nan 8.270 nan 0.000 0.519 190 T N 0.044 114.666 114.554 0.112 0.000 2.902 190 T HA 0.482 4.832 4.350 -0.001 0.000 0.280 190 T C 0.257 174.967 174.700 0.017 0.000 0.992 190 T CA -0.708 61.406 62.100 0.024 0.000 1.015 190 T CB 1.989 70.873 68.868 0.026 0.000 1.044 190 T HN 0.235 nan 8.240 nan 0.000 0.520 191 R N 0.523 120.910 120.500 -0.187 0.000 2.338 191 R HA 0.466 4.805 4.340 -0.001 0.000 0.317 191 R C -2.027 174.018 176.300 -0.425 0.000 0.968 191 R CA -0.454 55.553 56.100 -0.155 0.000 0.849 191 R CB 0.213 30.426 30.300 -0.145 0.000 1.128 191 R HN 0.655 nan 8.270 nan 0.000 0.448 192 Y N 1.797 121.975 120.300 -0.204 0.000 2.376 192 Y HA 0.419 4.969 4.550 -0.001 0.000 0.340 192 Y C -0.334 175.164 175.900 -0.669 0.000 0.965 192 Y CA -0.549 57.261 58.100 -0.483 0.000 1.078 192 Y CB 2.846 41.020 38.460 -0.476 0.000 1.193 192 Y HN 0.540 nan 8.280 nan 0.000 0.452 193 T N 4.874 119.033 114.554 -0.658 0.000 2.792 193 T HA 0.600 4.949 4.350 -0.001 0.000 0.280 193 T C -1.014 173.301 174.700 -0.641 0.000 0.990 193 T CA -0.605 61.207 62.100 -0.480 0.000 0.960 193 T CB 0.220 68.907 68.868 -0.302 0.000 0.939 193 T HN 0.237 nan 8.240 nan 0.000 0.439 194 F N 1.222 121.141 119.950 -0.052 0.000 2.556 194 F HA 0.861 5.387 4.527 -0.001 0.000 0.327 194 F C 0.333 176.056 175.800 -0.128 0.000 1.059 194 F CA -1.112 56.836 58.000 -0.087 0.000 0.953 194 F CB 1.688 40.665 39.000 -0.039 0.000 1.227 194 F HN 0.677 nan 8.300 nan 0.000 0.478 195 A N 0.700 123.528 122.820 0.013 0.000 2.589 195 A HA 0.814 5.134 4.320 -0.001 0.000 0.296 195 A C -1.614 175.994 177.584 0.041 0.000 1.062 195 A CA -0.778 51.240 52.037 -0.030 0.000 0.686 195 A CB 1.185 20.075 19.000 -0.183 0.000 1.282 195 A HN 0.627 nan 8.150 nan 0.000 0.404 196 V N 0.063 120.000 119.914 0.039 0.000 3.019 196 V HA 0.953 5.073 4.120 -0.001 0.000 0.317 196 V C -0.115 176.048 176.094 0.115 0.000 1.094 196 V CA -0.975 61.296 62.300 -0.049 0.000 1.000 196 V CB 1.697 33.182 31.823 -0.563 0.000 1.060 196 V HN 1.274 nan 8.190 nan 0.000 0.443 197 R N 1.053 121.569 120.500 0.026 0.000 2.566 197 R HA 0.871 5.210 4.340 -0.001 0.000 0.271 197 R C -1.072 175.388 176.300 0.266 0.000 1.071 197 R CA -0.544 55.540 56.100 -0.028 0.000 0.915 197 R CB 1.922 31.903 30.300 -0.531 0.000 1.228 197 R HN 1.007 nan 8.270 nan 0.000 0.449 198 A N 2.492 125.470 122.820 0.264 0.000 2.311 198 A HA 0.847 5.167 4.320 -0.001 0.000 0.334 198 A C -0.789 176.765 177.584 -0.049 0.000 1.139 198 A CA -0.924 51.182 52.037 0.115 0.000 0.830 198 A CB 1.597 20.544 19.000 -0.090 0.000 1.234 198 A HN 0.777 nan 8.150 nan 0.000 0.483 199 R N 1.534 121.799 120.500 -0.391 0.000 2.566 199 R HA 0.346 4.685 4.340 -0.001 0.000 0.271 199 R C -1.387 174.673 176.300 -0.401 0.000 1.071 199 R CA -0.715 55.043 56.100 -0.570 0.000 0.915 199 R CB 1.305 30.832 30.300 -1.289 0.000 1.228 199 R HN 0.797 nan 8.270 nan 0.000 0.449 200 M N 2.948 122.373 119.600 -0.291 0.000 2.219 200 M HA 0.218 4.697 4.480 -0.001 0.000 0.353 200 M C 0.471 176.701 176.300 -0.116 0.000 1.304 200 M CA 0.097 55.308 55.300 -0.149 0.000 1.115 200 M CB 0.982 33.508 32.600 -0.123 0.000 1.664 200 M HN 0.670 nan 8.290 nan 0.000 0.459 201 A N 4.419 127.226 122.820 -0.022 0.000 2.313 201 A HA 0.381 4.701 4.320 -0.001 0.000 0.261 201 A C 0.400 177.999 177.584 0.025 0.000 1.090 201 A CA -0.559 51.462 52.037 -0.027 0.000 0.807 201 A CB 0.490 19.485 19.000 -0.007 0.000 1.055 201 A HN 0.766 nan 8.150 nan 0.000 0.492 202 E N 0.589 120.779 120.200 -0.016 0.000 2.342 202 E HA 0.264 4.614 4.350 -0.001 0.000 0.257 202 E C -1.808 174.786 176.600 -0.011 0.000 1.150 202 E CA -1.246 55.142 56.400 -0.018 0.000 0.926 202 E CB 0.185 29.864 29.700 -0.036 0.000 1.074 202 E HN 0.533 nan 8.360 nan 0.000 0.449 203 P HA 0.216 nan 4.420 nan 0.000 0.274 203 P C 0.694 177.946 177.300 -0.080 0.000 1.352 203 P CA 0.085 63.155 63.100 -0.051 0.000 0.947 203 P CB 0.671 32.340 31.700 -0.052 0.000 1.437 204 S N -0.202 115.427 115.700 -0.119 0.000 2.335 204 S HA 0.092 4.561 4.470 -0.001 0.000 0.217 204 S C 0.580 174.957 174.600 -0.371 0.000 1.032 204 S CA 0.960 58.981 58.200 -0.299 0.000 0.985 204 S CB -0.339 62.557 63.200 -0.508 0.000 0.896 204 S HN 0.085 nan 8.310 nan 0.000 0.445 205 F N -0.145 119.815 119.950 0.017 0.000 2.541 205 F HA 0.725 5.251 4.527 -0.001 0.000 0.331 205 F C 0.722 176.455 175.800 -0.113 0.000 1.057 205 F CA -0.909 57.053 58.000 -0.063 0.000 0.975 205 F CB 1.243 40.193 39.000 -0.084 0.000 1.246 205 F HN 0.144 nan 8.300 nan 0.000 0.484 206 G N -1.077 107.753 108.800 0.052 0.000 2.684 206 G HA2 0.666 4.626 3.960 -0.001 0.000 0.290 206 G HA3 0.666 4.626 3.960 -0.001 0.000 0.290 206 G C -0.850 173.892 174.900 -0.263 0.000 1.425 206 G CA -0.253 44.777 45.100 -0.116 0.000 0.822 206 G HN 1.132 nan 8.290 nan 0.000 0.482 207 G N -1.433 107.112 108.800 -0.426 0.000 2.441 207 G HA2 0.493 4.452 3.960 -0.001 0.000 0.222 207 G HA3 0.493 4.452 3.960 -0.001 0.000 0.222 207 G C -1.618 172.771 174.900 -0.853 0.000 1.254 207 G CA -0.589 44.014 45.100 -0.829 0.000 0.959 207 G HN 0.891 nan 8.290 nan 0.000 0.474 208 F N -0.395 119.493 119.950 -0.103 0.000 2.507 208 F HA 0.704 5.230 4.527 -0.001 0.000 0.327 208 F C 0.040 175.772 175.800 -0.114 0.000 1.068 208 F CA -1.053 56.891 58.000 -0.094 0.000 0.965 208 F CB 1.149 40.118 39.000 -0.052 0.000 1.192 208 F HN 0.500 nan 8.300 nan 0.000 0.476 209 W N 1.855 123.178 121.300 0.038 0.000 2.181 209 W HA 0.360 5.019 4.660 -0.001 0.000 0.335 209 W C 0.948 177.391 176.519 -0.128 0.000 1.310 209 W CA -0.097 57.191 57.345 -0.095 0.000 1.226 209 W CB 0.919 30.282 29.460 -0.163 0.000 1.155 209 W HN 0.688 nan 8.180 nan 0.000 0.565 210 S N 2.845 118.653 115.700 0.180 0.000 2.625 210 S HA 0.688 5.158 4.470 -0.001 0.000 0.262 210 S C 0.211 174.735 174.600 -0.127 0.000 1.223 210 S CA -0.619 57.591 58.200 0.016 0.000 0.993 210 S CB 0.581 63.798 63.200 0.028 0.000 1.051 210 S HN 0.652 nan 8.310 nan 0.000 0.562 211 A N -0.507 122.238 122.820 -0.124 0.000 2.287 211 A HA 0.506 4.826 4.320 -0.001 0.000 0.273 211 A C -0.241 177.250 177.584 -0.156 0.000 1.091 211 A CA -0.879 51.060 52.037 -0.163 0.000 0.817 211 A CB -0.348 18.615 19.000 -0.061 0.000 1.069 211 A HN 0.799 nan 8.150 nan 0.000 0.492 212 W N 0.402 121.678 121.300 -0.040 0.000 2.049 212 W HA 0.386 5.046 4.660 -0.001 0.000 0.356 212 W C 1.142 177.640 176.519 -0.036 0.000 1.323 212 W CA 0.420 57.731 57.345 -0.057 0.000 1.336 212 W CB 0.535 29.948 29.460 -0.078 0.000 1.176 212 W HN 0.831 nan 8.180 nan 0.000 0.623 213 S N 0.181 116.028 115.700 0.244 0.000 2.713 213 S HA 0.319 4.788 4.470 -0.001 0.000 0.283 213 S C -0.259 174.403 174.600 0.104 0.000 1.161 213 S CA -1.053 57.225 58.200 0.129 0.000 0.999 213 S CB 1.198 64.450 63.200 0.086 0.000 1.039 213 S HN 0.393 nan 8.310 nan 0.000 0.548 214 E N 2.725 122.968 120.200 0.072 0.000 2.384 214 E HA 0.291 4.641 4.350 -0.001 0.000 0.266 214 E C -1.950 174.675 176.600 0.043 0.000 1.012 214 E CA -1.537 54.892 56.400 0.048 0.000 0.901 214 E CB 0.526 30.251 29.700 0.041 0.000 0.967 214 E HN 0.516 nan 8.360 nan 0.000 0.435 215 P HA 0.220 nan 4.420 nan 0.000 0.280 215 P C -0.603 176.724 177.300 0.045 0.000 1.272 215 P CA -0.457 62.653 63.100 0.017 0.000 0.819 215 P CB 1.096 32.765 31.700 -0.051 0.000 1.122 216 V N -2.465 117.506 119.914 0.096 0.000 2.960 216 V HA 0.746 4.865 4.120 -0.001 0.000 0.315 216 V C -0.057 176.120 176.094 0.138 0.000 1.087 216 V CA -0.844 61.528 62.300 0.121 0.000 0.982 216 V CB 1.459 33.382 31.823 0.167 0.000 1.039 216 V HN 0.621 nan 8.190 nan 0.000 0.437 217 S N 1.519 117.281 115.700 0.104 0.000 2.526 217 S HA 0.867 5.336 4.470 -0.001 0.000 0.293 217 S C -1.374 173.304 174.600 0.130 0.000 1.092 217 S CA -0.463 57.776 58.200 0.065 0.000 0.980 217 S CB 1.476 64.667 63.200 -0.014 0.000 1.048 217 S HN 0.870 nan 8.310 nan 0.000 0.483 218 L N 4.461 125.794 121.223 0.182 0.000 2.431 218 L HA 0.610 4.950 4.340 -0.001 0.000 0.266 218 L C -1.659 175.322 176.870 0.185 0.000 0.978 218 L CA -0.599 54.364 54.840 0.204 0.000 0.822 218 L CB 1.683 43.925 42.059 0.306 0.000 1.310 218 L HN 0.510 nan 8.230 nan 0.000 0.409 219 L N 4.699 125.997 121.223 0.126 0.000 2.283 219 L HA 0.333 4.673 4.340 -0.001 0.000 0.287 219 L C 0.680 177.627 176.870 0.129 0.000 1.073 219 L CA -0.079 54.827 54.840 0.111 0.000 0.822 219 L CB 0.721 42.818 42.059 0.064 0.000 1.186 219 L HN 0.819 nan 8.230 nan 0.000 0.436 220 T N 0.000 114.658 114.554 0.174 0.000 3.816 220 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 220 T CA 0.000 62.177 62.100 0.128 0.000 1.349 220 T CB 0.000 68.956 68.868 0.146 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658