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 1mkw_1_K DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK QVQGRIVEGQ DAEVGLSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT VDDLLVRIGK HSRTRYRKVE KISMLDKIYI HPRYNWENLD DATA SEQUENCE RDIALLKLKR PIELSDYIHP VcLPDKQTLL HAGFKGRVTG WGNRRETWEV DATA SEQUENCE QPSVLQVVNL PLVERPVcKA STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VID 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.195 174.090 0.175 0.000 1.270 1 c CA 0.000 56.420 56.329 0.151 0.000 1.963 1 c CB 0.000 42.504 42.510 -0.009 0.000 2.134 2 G N 0.810 109.763 108.800 0.255 0.000 2.186 2 G HA2 -0.227 3.733 3.960 0.001 0.000 0.266 2 G HA3 -0.227 3.733 3.960 0.001 0.000 0.266 2 G C -0.261 174.862 174.900 0.372 0.000 0.982 2 G CA 0.878 46.124 45.100 0.243 0.000 0.670 2 G HN 1.361 nan 8.290 nan 0.000 0.533 3 L N 0.935 122.300 121.223 0.238 0.000 2.283 3 L HA 0.433 4.773 4.340 0.001 0.000 0.281 3 L C 0.881 177.700 176.870 -0.084 0.000 1.033 3 L CA -0.913 53.997 54.840 0.117 0.000 0.848 3 L CB 1.037 43.121 42.059 0.041 0.000 1.226 3 L HN 0.095 nan 8.230 nan 0.000 0.429 4 R N 4.415 124.984 120.500 0.116 0.000 2.449 4 R HA 0.106 4.447 4.340 0.001 0.000 0.296 4 R C -1.458 174.808 176.300 -0.058 0.000 1.047 4 R CA -1.351 54.752 56.100 0.004 0.000 1.018 4 R CB 0.499 30.875 30.300 0.127 0.000 0.962 4 R HN 0.355 nan 8.270 nan 0.000 0.428 5 P HA -0.097 nan 4.420 nan 0.000 0.230 5 P C 0.442 177.635 177.300 -0.178 0.000 1.158 5 P CA 0.776 63.783 63.100 -0.154 0.000 0.769 5 P CB 0.342 31.948 31.700 -0.157 0.000 0.807 6 L N -3.027 118.060 121.223 -0.226 0.000 2.640 6 L HA 0.304 4.644 4.340 0.001 0.000 0.230 6 L C 1.388 177.881 176.870 -0.627 0.000 1.123 6 L CA 0.707 55.279 54.840 -0.447 0.000 0.900 6 L CB -0.556 41.144 42.059 -0.600 0.000 1.146 6 L HN -0.160 nan 8.230 nan 0.000 0.484 7 F N -1.334 118.581 119.950 -0.058 0.000 1.948 7 F HA 0.154 4.681 4.527 0.001 0.000 0.221 7 F C 2.054 177.865 175.800 0.019 0.000 1.234 7 F CA -0.295 57.702 58.000 -0.004 0.000 1.301 7 F CB -0.268 38.755 39.000 0.039 0.000 1.848 7 F HN -0.273 nan 8.300 nan 0.000 0.260 8 E N 1.017 121.390 120.200 0.289 0.000 2.147 8 E HA -0.218 4.132 4.350 0.001 0.000 0.199 8 E C 1.688 178.337 176.600 0.083 0.000 1.005 8 E CA 1.759 58.263 56.400 0.172 0.000 0.810 8 E CB -0.216 29.598 29.700 0.189 0.000 0.736 8 E HN 0.254 nan 8.360 nan 0.000 0.460 9 K N -0.081 120.345 120.400 0.044 0.000 2.305 9 K HA 0.042 4.362 4.320 0.001 0.000 0.199 9 K C 0.903 177.491 176.600 -0.021 0.000 1.047 9 K CA 0.511 56.795 56.287 -0.005 0.000 0.976 9 K CB 0.228 32.703 32.500 -0.042 0.000 0.765 9 K HN -0.047 nan 8.250 nan 0.000 0.474 10 K N 1.266 121.646 120.400 -0.033 0.000 2.570 10 K HA 0.031 4.351 4.320 0.001 0.000 0.210 10 K C -0.435 176.155 176.600 -0.017 0.000 1.048 10 K CA -0.051 56.205 56.287 -0.052 0.000 1.167 10 K CB 0.343 32.776 32.500 -0.111 0.000 0.892 10 K HN 0.097 nan 8.250 nan 0.000 0.480 11 Q N 1.004 120.812 119.800 0.012 0.000 2.388 11 Q HA -0.212 4.128 4.340 0.001 0.000 0.346 11 Q C -1.137 174.888 176.000 0.042 0.000 1.319 11 Q CA 0.330 56.151 55.803 0.029 0.000 1.023 11 Q CB -0.862 27.884 28.738 0.013 0.000 1.247 11 Q HN 0.198 nan 8.270 nan 0.000 0.411 12 V N 0.619 120.580 119.914 0.078 0.000 2.789 12 V HA 0.531 4.651 4.120 0.001 0.000 0.311 12 V C -0.078 176.152 176.094 0.227 0.000 1.073 12 V CA 0.065 62.431 62.300 0.110 0.000 0.921 12 V CB 2.044 33.898 31.823 0.052 0.000 1.009 12 V HN 0.538 nan 8.190 nan 0.000 0.426 13 Q N 5.072 124.987 119.800 0.192 0.000 2.915 13 Q HA 0.779 5.120 4.340 0.001 0.000 0.186 13 Q C 0.683 176.796 176.000 0.188 0.000 1.106 13 Q CA -0.219 55.693 55.803 0.182 0.000 0.700 13 Q CB 0.110 28.899 28.738 0.086 0.000 4.029 13 Q HN 1.975 nan 8.270 nan 0.000 0.362 14 G N 0.430 109.226 108.800 -0.006 0.000 3.226 14 G HA2 -0.215 3.746 3.960 0.001 0.000 0.668 14 G HA3 -0.215 3.746 3.960 0.001 0.000 0.668 14 G C -0.561 174.347 174.900 0.013 0.000 1.647 14 G CA 0.378 45.481 45.100 0.005 0.000 1.202 14 G HN 1.005 nan 8.290 nan 0.000 0.598 15 R N 1.094 121.616 120.500 0.038 0.000 2.902 15 R HA 0.817 5.158 4.340 0.001 0.000 0.264 15 R C 0.509 176.873 176.300 0.107 0.000 1.059 15 R CA -0.575 55.565 56.100 0.066 0.000 0.935 15 R CB 0.763 31.111 30.300 0.080 0.000 1.325 15 R HN 2.512 nan 8.270 nan 0.000 0.438 16 I N -2.132 118.552 120.570 0.190 0.000 8.403 16 I HA -0.081 4.090 4.170 0.001 0.000 0.183 16 I C -0.068 176.124 176.117 0.125 0.000 1.856 16 I CA -0.132 61.346 61.300 0.296 0.000 2.037 16 I CB -1.669 36.493 38.000 0.270 0.000 3.825 16 I HN 1.486 nan 8.210 nan 0.000 0.169 17 V N 0.545 120.460 119.914 0.002 0.000 3.806 17 V HA -0.022 4.099 4.120 0.001 0.000 0.541 17 V C 0.066 176.124 176.094 -0.060 0.000 0.683 17 V CA 1.294 63.457 62.300 -0.228 0.000 2.106 17 V CB -1.254 30.345 31.823 -0.374 0.000 2.499 17 V HN 2.973 nan 8.190 nan 0.000 0.520 18 E N -0.272 119.871 120.200 -0.095 0.000 7.675 18 E HA 0.312 4.663 4.350 0.001 0.000 0.453 18 E C -0.465 176.144 176.600 0.015 0.000 0.495 18 E CA 0.076 56.457 56.400 -0.032 0.000 0.930 18 E CB -1.219 28.466 29.700 -0.026 0.000 0.967 18 E HN 2.777 nan 8.360 nan 0.000 0.262 19 G N 2.233 111.039 108.800 0.011 0.000 2.662 19 G HA2 0.633 4.593 3.960 0.001 0.000 0.302 19 G HA3 0.633 4.593 3.960 0.001 0.000 0.302 19 G C -1.118 173.785 174.900 0.006 0.000 1.389 19 G CA -0.198 44.914 45.100 0.020 0.000 0.998 19 G HN 0.604 nan 8.290 nan 0.000 0.502 20 Q N 0.384 120.184 119.800 0.000 0.000 2.878 20 Q HA 0.385 4.725 4.340 0.001 0.000 0.341 20 Q C -1.252 174.741 176.000 -0.013 0.000 0.824 20 Q CA -1.040 54.761 55.803 -0.003 0.000 0.811 20 Q CB 0.855 29.595 28.738 0.003 0.000 1.364 20 Q HN 0.402 nan 8.270 nan 0.000 0.514 21 D N 0.537 120.934 120.400 -0.005 0.000 2.414 21 D HA 0.372 5.012 4.640 0.001 0.000 0.242 21 D C -0.638 175.667 176.300 0.007 0.000 1.129 21 D CA 0.314 54.312 54.000 -0.003 0.000 0.885 21 D CB 0.943 41.753 40.800 0.016 0.000 1.198 21 D HN 0.556 nan 8.370 nan 0.000 0.437 22 A N 2.729 125.558 122.820 0.016 0.000 2.331 22 A HA 0.252 4.572 4.320 0.001 0.000 0.283 22 A C 0.537 178.187 177.584 0.110 0.000 1.142 22 A CA -0.689 51.387 52.037 0.065 0.000 0.812 22 A CB 0.415 19.474 19.000 0.098 0.000 1.074 22 A HN 0.579 nan 8.150 nan 0.000 0.497 23 E N 1.841 122.073 120.200 0.054 0.000 2.392 23 E HA 0.350 4.700 4.350 0.001 0.000 0.259 23 E C -0.591 175.922 176.600 -0.145 0.000 1.108 23 E CA -0.797 55.629 56.400 0.043 0.000 0.916 23 E CB 0.529 30.319 29.700 0.150 0.000 0.989 23 E HN 0.254 nan 8.360 nan 0.000 0.432 24 V N 2.124 121.953 119.914 -0.141 0.000 2.720 24 V HA 0.094 4.214 4.120 0.001 0.000 0.307 24 V C 1.538 177.492 176.094 -0.232 0.000 1.071 24 V CA 1.948 64.086 62.300 -0.269 0.000 1.199 24 V CB 0.212 32.002 31.823 -0.055 0.000 0.900 24 V HN 1.041 nan 8.190 nan 0.000 0.494 25 G N 3.833 112.441 108.800 -0.320 0.000 2.175 25 G HA2 -0.318 3.643 3.960 0.001 0.000 0.265 25 G HA3 -0.318 3.643 3.960 0.001 0.000 0.265 25 G C 0.672 175.603 174.900 0.051 0.000 0.979 25 G CA 0.624 45.669 45.100 -0.091 0.000 0.663 25 G HN 0.789 nan 8.290 nan 0.000 0.533 26 L N 0.563 121.758 121.223 -0.047 0.000 2.083 26 L HA 0.322 4.662 4.340 0.001 0.000 0.209 26 L C 1.830 178.500 176.870 -0.333 0.000 1.083 26 L CA 2.563 57.316 54.840 -0.144 0.000 0.752 26 L CB 0.188 42.162 42.059 -0.141 0.000 0.899 26 L HN 0.361 nan 8.230 nan 0.000 0.433 27 S N -0.392 115.202 115.700 -0.177 0.000 2.112 27 S HA 0.355 4.825 4.470 0.001 0.000 0.151 27 S C -1.881 172.225 174.600 -0.824 0.000 1.723 27 S CA -1.048 56.697 58.200 -0.758 0.000 1.263 27 S CB 0.366 63.309 63.200 -0.428 0.000 1.194 27 S HN 0.154 nan 8.310 nan 0.000 0.419 28 P HA 0.026 nan 4.420 nan 0.000 0.239 28 P C 0.409 177.542 177.300 -0.278 0.000 1.184 28 P CA 0.383 63.246 63.100 -0.394 0.000 0.760 28 P CB -0.323 31.257 31.700 -0.201 0.000 0.884 29 W N -1.367 119.991 121.300 0.096 0.000 3.132 29 W HA 0.510 5.170 4.660 0.000 0.000 0.364 29 W C 0.374 176.946 176.519 0.087 0.000 1.129 29 W CA -0.957 56.440 57.345 0.087 0.000 1.815 29 W CB -1.329 28.174 29.460 0.073 0.000 1.099 29 W HN -0.192 nan 8.180 nan 0.000 0.605 30 Q N 2.160 121.964 119.800 0.005 0.000 2.313 30 Q HA 0.386 4.726 4.340 0.001 0.000 0.266 30 Q C -0.723 175.378 176.000 0.169 0.000 0.989 30 Q CA 0.197 56.079 55.803 0.131 0.000 0.890 30 Q CB 1.049 29.798 28.738 0.019 0.000 1.200 30 Q HN 0.120 nan 8.270 nan 0.000 0.396 31 V N 5.131 125.166 119.914 0.201 0.000 2.823 31 V HA 0.510 4.630 4.120 0.001 0.000 0.312 31 V C -0.431 175.765 176.094 0.170 0.000 1.072 31 V CA -0.849 61.550 62.300 0.166 0.000 0.937 31 V CB 2.126 34.036 31.823 0.145 0.000 1.013 31 V HN 0.847 nan 8.190 nan 0.000 0.430 32 M N 4.336 124.012 119.600 0.126 0.000 2.294 32 M HA 0.520 5.000 4.480 0.001 0.000 0.335 32 M C -0.898 175.447 176.300 0.074 0.000 1.079 32 M CA -0.368 54.970 55.300 0.063 0.000 0.982 32 M CB 1.922 34.530 32.600 0.015 0.000 1.651 32 M HN 0.397 nan 8.290 nan 0.000 0.437 33 L N 4.069 125.274 121.223 -0.030 0.000 2.259 33 L HA 0.485 4.826 4.340 0.001 0.000 0.288 33 L C -1.470 175.343 176.870 -0.097 0.000 1.051 33 L CA -0.251 54.581 54.840 -0.013 0.000 0.824 33 L CB 0.277 42.318 42.059 -0.030 0.000 1.206 33 L HN 0.608 nan 8.230 nan 0.000 0.429 34 F N 3.793 123.712 119.950 -0.052 0.000 2.425 34 F HA 0.489 5.016 4.527 0.001 0.000 0.331 34 F C 0.845 176.618 175.800 -0.045 0.000 1.085 34 F CA -0.330 57.636 58.000 -0.057 0.000 1.028 34 F CB 1.342 40.302 39.000 -0.067 0.000 1.177 34 F HN 0.459 nan 8.300 nan 0.000 0.487 35 R N 0.230 120.837 120.500 0.178 0.000 2.650 35 R HA 0.316 4.657 4.340 0.001 0.000 0.232 35 R C -0.055 176.314 176.300 0.115 0.000 1.247 35 R CA -0.495 55.660 56.100 0.093 0.000 1.061 35 R CB 0.637 30.965 30.300 0.048 0.000 1.279 35 R HN 0.615 nan 8.270 nan 0.000 0.549 36 S N 1.347 117.056 115.700 0.016 0.000 2.510 36 S HA 0.203 4.674 4.470 0.001 0.000 0.279 36 S C -1.907 172.698 174.600 0.009 0.000 1.284 36 S CA -1.412 56.793 58.200 0.008 0.000 1.059 36 S CB 0.370 63.568 63.200 -0.004 0.000 0.901 36 S HN 0.367 nan 8.310 nan 0.000 0.491 37 P HA 0.153 nan 4.420 nan 0.000 0.276 37 P C -0.774 176.549 177.300 0.038 0.000 1.230 37 P CA -0.379 62.730 63.100 0.016 0.000 0.776 37 P CB 0.399 32.106 31.700 0.012 0.000 0.888 38 Q N 2.034 121.861 119.800 0.045 0.000 2.286 38 Q HA 0.110 4.450 4.340 0.001 0.000 0.290 38 Q C 0.290 176.392 176.000 0.170 0.000 1.049 38 Q CA 0.724 56.590 55.803 0.104 0.000 0.923 38 Q CB 0.300 29.058 28.738 0.034 0.000 1.183 38 Q HN 0.557 nan 8.270 nan 0.000 0.383 39 E N 1.130 121.500 120.200 0.283 0.000 2.400 39 E HA 0.284 4.634 4.350 0.001 0.000 0.285 39 E C -1.640 174.903 176.600 -0.095 0.000 1.005 39 E CA -0.969 55.514 56.400 0.137 0.000 0.816 39 E CB 0.598 30.312 29.700 0.024 0.000 1.220 39 E HN 0.300 nan 8.360 nan 0.000 0.426 40 L N 2.940 123.880 121.223 -0.472 0.000 2.455 40 L HA 0.135 4.475 4.340 0.001 0.000 0.272 40 L C -0.353 176.244 176.870 -0.456 0.000 1.174 40 L CA 0.045 54.296 54.840 -0.982 0.000 0.869 40 L CB 0.825 42.418 42.059 -0.778 0.000 1.130 40 L HN 0.864 nan 8.230 nan 0.000 0.474 41 L N 4.126 125.105 121.223 -0.406 0.000 2.349 41 L HA 0.322 4.662 4.340 0.001 0.000 0.200 41 L C 0.354 177.134 176.870 -0.150 0.000 1.064 41 L CA 0.825 55.543 54.840 -0.204 0.000 0.821 41 L CB 0.101 42.074 42.059 -0.143 0.000 1.027 41 L HN 0.745 nan 8.230 nan 0.000 0.476 42 c N -2.909 115.600 118.600 -0.152 0.000 3.272 42 c HA 0.701 5.271 4.570 0.001 0.000 0.363 42 c C 0.334 174.416 174.090 -0.014 0.000 1.514 42 c CA -0.813 55.481 56.329 -0.058 0.000 1.185 42 c CB 0.963 43.437 42.510 -0.061 0.000 1.716 42 c HN 0.425 nan 8.230 nan 0.000 0.440 43 G N -0.203 108.636 108.800 0.066 0.000 2.511 43 G HA2 0.876 4.836 3.960 0.001 0.000 0.316 43 G HA3 0.876 4.836 3.960 0.001 0.000 0.316 43 G C -0.606 174.364 174.900 0.116 0.000 1.210 43 G CA 0.472 45.650 45.100 0.130 0.000 0.969 43 G HN 1.564 nan 8.290 nan 0.000 0.492 44 A N -1.075 121.837 122.820 0.153 0.000 2.588 44 A HA 0.869 5.189 4.320 0.001 0.000 0.309 44 A C -0.699 177.006 177.584 0.202 0.000 1.173 44 A CA -0.336 51.794 52.037 0.155 0.000 0.631 44 A CB 1.016 20.091 19.000 0.126 0.000 1.364 44 A HN 1.311 nan 8.150 nan 0.000 0.526 45 S N -0.518 115.306 115.700 0.206 0.000 2.541 45 S HA 0.575 5.045 4.470 0.001 0.000 0.271 45 S C -1.679 173.061 174.600 0.233 0.000 1.133 45 S CA -0.454 57.898 58.200 0.253 0.000 0.876 45 S CB 1.498 64.840 63.200 0.237 0.000 1.105 45 S HN 0.725 nan 8.310 nan 0.000 0.470 46 L N 4.855 126.243 121.223 0.275 0.000 2.261 46 L HA 0.474 4.814 4.340 0.001 0.000 0.289 46 L C 0.522 177.521 176.870 0.215 0.000 1.059 46 L CA -0.111 54.865 54.840 0.227 0.000 0.816 46 L CB 0.701 42.891 42.059 0.219 0.000 1.191 46 L HN 0.900 nan 8.230 nan 0.000 0.431 47 I N 1.158 121.835 120.570 0.179 0.000 4.070 47 I HA 0.205 4.375 4.170 0.001 0.000 0.328 47 I C 0.574 176.759 176.117 0.114 0.000 1.298 47 I CA -0.017 61.363 61.300 0.134 0.000 1.173 47 I CB 0.621 38.697 38.000 0.127 0.000 1.051 47 I HN 0.539 nan 8.210 nan 0.000 0.409 48 S N 0.499 116.283 115.700 0.141 0.000 2.727 48 S HA 0.222 4.692 4.470 0.001 0.000 0.278 48 S C -0.231 174.430 174.600 0.101 0.000 1.186 48 S CA -0.024 58.247 58.200 0.118 0.000 0.836 48 S CB 0.950 64.261 63.200 0.186 0.000 1.186 48 S HN 0.287 nan 8.310 nan 0.000 0.499 49 D N -0.282 120.161 120.400 0.072 0.000 2.352 49 D HA 0.046 4.687 4.640 0.001 0.000 0.232 49 D C 1.020 177.338 176.300 0.030 0.000 1.055 49 D CA 0.400 54.426 54.000 0.043 0.000 0.891 49 D CB -0.331 40.484 40.800 0.025 0.000 0.897 49 D HN 0.744 nan 8.370 nan 0.000 0.529 50 R N -2.451 118.078 120.500 0.048 0.000 2.532 50 R HA 0.185 4.525 4.340 0.001 0.000 0.312 50 R C -0.823 175.323 176.300 -0.257 0.000 0.923 50 R CA -0.636 55.408 56.100 -0.094 0.000 1.115 50 R CB -0.339 29.879 30.300 -0.136 0.000 1.703 50 R HN -0.008 nan 8.270 nan 0.000 0.498 51 W N 1.118 122.438 121.300 0.033 0.000 2.627 51 W HA 0.664 5.325 4.660 0.001 0.000 0.339 51 W C -0.579 175.977 176.519 0.062 0.000 1.058 51 W CA -0.665 56.705 57.345 0.041 0.000 1.223 51 W CB 2.158 31.626 29.460 0.014 0.000 1.389 51 W HN -0.282 nan 8.180 nan 0.000 0.541 52 V N 3.958 124.043 119.914 0.286 0.000 2.709 52 V HA 0.446 4.566 4.120 0.001 0.000 0.308 52 V C -1.274 174.965 176.094 0.241 0.000 1.062 52 V CA -1.042 61.386 62.300 0.212 0.000 0.901 52 V CB 1.908 33.813 31.823 0.135 0.000 1.003 52 V HN 0.299 nan 8.190 nan 0.000 0.425 53 L N 4.063 125.415 121.223 0.215 0.000 2.322 53 L HA 0.905 5.246 4.340 0.001 0.000 0.281 53 L C -0.096 176.882 176.870 0.180 0.000 1.014 53 L CA 0.811 55.780 54.840 0.214 0.000 0.815 53 L CB 1.819 44.000 42.059 0.205 0.000 1.247 53 L HN 0.859 nan 8.230 nan 0.000 0.421 54 T N 2.704 117.357 114.554 0.165 0.000 2.671 54 T HA 0.815 5.166 4.350 0.001 0.000 0.300 54 T C -1.405 173.345 174.700 0.083 0.000 1.238 54 T CA -0.036 62.131 62.100 0.111 0.000 1.020 54 T CB 1.256 70.163 68.868 0.064 0.000 1.503 54 T HN 0.829 nan 8.240 nan 0.000 0.497 55 A N 0.755 123.583 122.820 0.014 0.000 2.328 55 A HA 0.702 5.022 4.320 0.001 0.000 0.284 55 A C 1.478 178.948 177.584 -0.190 0.000 1.160 55 A CA 0.266 52.290 52.037 -0.022 0.000 0.818 55 A CB 0.254 19.288 19.000 0.057 0.000 1.087 55 A HN 1.180 nan 8.150 nan 0.000 0.504 56 A N 1.713 124.376 122.820 -0.263 0.000 1.978 56 A HA -0.188 4.133 4.320 0.001 0.000 0.220 56 A C 1.805 179.136 177.584 -0.423 0.000 1.170 56 A CA 1.871 53.617 52.037 -0.485 0.000 0.636 56 A CB -0.974 17.370 19.000 -1.092 0.000 0.810 56 A HN 1.107 nan 8.150 nan 0.000 0.448 57 H N -1.733 117.190 119.070 -0.246 0.000 2.521 57 H HA -0.059 4.497 4.556 0.001 0.000 0.286 57 H C 1.753 177.090 175.328 0.014 0.000 1.034 57 H CA 1.380 57.453 56.048 0.041 0.000 1.278 57 H CB -0.918 28.948 29.762 0.175 0.000 1.386 57 H HN 0.419 nan 8.280 nan 0.000 0.567 58 c N 1.246 119.471 118.600 -0.626 0.000 2.468 58 c HA 0.231 4.801 4.570 0.001 0.000 0.277 58 c C 1.525 175.514 174.090 -0.169 0.000 1.400 58 c CA -0.247 55.855 56.329 -0.377 0.000 1.770 58 c CB -0.683 41.623 42.510 -0.339 0.000 1.905 58 c HN 0.342 nan 8.230 nan 0.000 0.519 59 L N 0.545 121.683 121.223 -0.141 0.000 2.358 59 L HA 0.428 4.768 4.340 0.001 0.000 0.268 59 L C 0.738 177.577 176.870 -0.051 0.000 1.032 59 L CA -0.061 54.733 54.840 -0.078 0.000 0.805 59 L CB 1.196 43.218 42.059 -0.062 0.000 1.253 59 L HN 0.157 nan 8.230 nan 0.000 0.452 60 T N -2.717 111.821 114.554 -0.027 0.000 2.923 60 T HA 0.204 4.554 4.350 0.001 0.000 0.281 60 T C 0.808 175.491 174.700 -0.029 0.000 0.995 60 T CA -0.622 61.461 62.100 -0.029 0.000 0.985 60 T CB 1.716 70.567 68.868 -0.028 0.000 1.114 60 T HN 0.278 nan 8.240 nan 0.000 0.548 61 V N 0.608 120.501 119.914 -0.036 0.000 2.720 61 V HA -0.081 4.039 4.120 0.001 0.000 0.256 61 V C 1.557 177.635 176.094 -0.026 0.000 1.082 61 V CA 1.953 64.233 62.300 -0.035 0.000 1.101 61 V CB -0.890 30.904 31.823 -0.048 0.000 0.693 61 V HN 0.857 nan 8.190 nan 0.000 0.479 62 D N -0.188 120.198 120.400 -0.024 0.000 2.363 62 D HA -0.053 4.587 4.640 0.001 0.000 0.220 62 D C 1.232 177.524 176.300 -0.013 0.000 0.994 62 D CA 0.715 54.703 54.000 -0.019 0.000 0.890 62 D CB 0.075 40.864 40.800 -0.018 0.000 0.906 62 D HN 0.543 nan 8.370 nan 0.000 0.530 63 D N -0.053 120.339 120.400 -0.012 0.000 2.366 63 D HA 0.103 4.743 4.640 0.001 0.000 0.205 63 D C 0.789 177.092 176.300 0.005 0.000 1.022 63 D CA 0.219 54.215 54.000 -0.006 0.000 0.868 63 D CB 1.166 41.959 40.800 -0.011 0.000 0.953 63 D HN 0.200 nan 8.370 nan 0.000 0.514 64 L N 0.413 121.638 121.223 0.004 0.000 2.333 64 L HA 0.498 4.839 4.340 0.001 0.000 0.269 64 L C -0.800 176.085 176.870 0.025 0.000 1.010 64 L CA -0.928 53.925 54.840 0.021 0.000 0.818 64 L CB 2.089 44.155 42.059 0.012 0.000 1.306 64 L HN -0.233 nan 8.230 nan 0.000 0.430 65 L N 1.466 122.724 121.223 0.058 0.000 2.393 65 L HA 0.745 5.085 4.340 0.001 0.000 0.260 65 L C -0.778 176.144 176.870 0.087 0.000 1.002 65 L CA -0.634 54.234 54.840 0.046 0.000 0.818 65 L CB 2.534 44.607 42.059 0.023 0.000 1.369 65 L HN 0.346 nan 8.230 nan 0.000 0.412 66 V N 0.331 120.277 119.914 0.054 0.000 2.628 66 V HA 0.735 4.855 4.120 0.001 0.000 0.306 66 V C -0.515 175.607 176.094 0.047 0.000 1.045 66 V CA -0.819 61.527 62.300 0.077 0.000 0.905 66 V CB 1.880 33.735 31.823 0.053 0.000 0.997 66 V HN 0.724 nan 8.190 nan 0.000 0.436 67 R N 4.227 124.774 120.500 0.079 0.000 2.387 67 R HA 0.773 5.114 4.340 0.001 0.000 0.314 67 R C -1.050 175.261 176.300 0.018 0.000 0.958 67 R CA -0.550 55.549 56.100 -0.003 0.000 0.846 67 R CB 1.999 32.285 30.300 -0.024 0.000 1.147 67 R HN 0.782 nan 8.270 nan 0.000 0.447 68 I N 0.067 120.630 120.570 -0.011 0.000 2.740 68 I HA 0.418 4.588 4.170 0.001 0.000 0.303 68 I C 0.924 177.038 176.117 -0.005 0.000 1.044 68 I CA -0.832 60.481 61.300 0.022 0.000 1.064 68 I CB 2.135 40.154 38.000 0.032 0.000 1.249 68 I HN 0.872 nan 8.210 nan 0.000 0.433 69 G N 2.510 111.332 108.800 0.036 0.000 2.137 69 G HA2 -0.183 3.778 3.960 0.001 0.000 0.237 69 G HA3 -0.183 3.778 3.960 0.001 0.000 0.237 69 G C -0.143 174.743 174.900 -0.024 0.000 1.002 69 G CA -0.209 44.907 45.100 0.027 0.000 0.702 69 G HN 0.484 nan 8.290 nan 0.000 0.515 70 K N -0.881 119.548 120.400 0.049 0.000 2.385 70 K HA 0.638 4.958 4.320 0.001 0.000 0.248 70 K C -0.502 176.261 176.600 0.271 0.000 0.955 70 K CA -0.888 55.451 56.287 0.086 0.000 0.816 70 K CB 1.494 34.005 32.500 0.018 0.000 1.250 70 K HN 0.204 nan 8.250 nan 0.000 0.434 71 H N -0.792 118.382 119.070 0.174 0.000 2.510 71 H HA 0.361 4.917 4.556 0.001 0.000 0.266 71 H C -0.855 174.630 175.328 0.262 0.000 1.146 71 H CA 0.099 56.248 56.048 0.169 0.000 0.993 71 H CB 0.681 30.479 29.762 0.061 0.000 1.727 71 H HN 0.436 nan 8.280 nan 0.000 0.590 72 S N -0.685 115.323 115.700 0.513 0.000 2.611 72 S HA 0.439 4.910 4.470 0.001 0.000 0.270 72 S C -0.941 173.841 174.600 0.304 0.000 1.131 72 S CA -1.030 57.470 58.200 0.499 0.000 0.826 72 S CB 0.999 64.343 63.200 0.241 0.000 1.095 72 S HN 0.553 nan 8.310 nan 0.000 0.461 73 R N 0.164 120.759 120.500 0.158 0.000 3.107 73 R HA 0.791 5.132 4.340 0.001 0.000 0.220 73 R C 1.147 177.436 176.300 -0.017 0.000 1.602 73 R CA 0.042 56.069 56.100 -0.122 0.000 1.005 73 R CB -1.009 29.105 30.300 -0.311 0.000 2.057 73 R HN 1.110 nan 8.270 nan 0.000 0.531 74 T N -3.536 111.004 114.554 -0.024 0.000 12.532 74 T HA -0.273 4.077 4.350 0.001 0.000 0.419 74 T C 0.416 175.119 174.700 0.005 0.000 1.444 74 T CA 1.462 63.565 62.100 0.004 0.000 2.384 74 T CB -1.465 67.420 68.868 0.027 0.000 2.842 74 T HN 0.567 nan 8.240 nan 0.000 0.787 75 R N 1.542 122.050 120.500 0.013 0.000 2.580 75 R HA 0.790 5.131 4.340 0.001 0.000 0.267 75 R C 0.497 176.821 176.300 0.041 0.000 1.125 75 R CA -0.213 55.906 56.100 0.032 0.000 1.188 75 R CB 0.104 30.423 30.300 0.031 0.000 1.155 75 R HN 0.646 nan 8.270 nan 0.000 0.586 76 Y N -0.251 120.008 120.300 -0.068 0.000 3.303 76 Y HA 0.481 5.031 4.550 0.001 0.000 0.326 76 Y C -0.443 175.415 175.900 -0.070 0.000 1.476 76 Y CA -0.756 57.294 58.100 -0.084 0.000 0.816 76 Y CB 1.062 39.470 38.460 -0.088 0.000 1.213 76 Y HN 0.426 nan 8.280 nan 0.000 0.806 77 R N 1.529 122.080 120.500 0.085 0.000 2.510 77 R HA 0.271 4.611 4.340 0.001 0.000 0.287 77 R C -0.926 175.401 176.300 0.045 0.000 1.084 77 R CA -0.357 55.822 56.100 0.132 0.000 0.934 77 R CB 0.987 31.348 30.300 0.102 0.000 1.201 77 R HN 0.689 nan 8.270 nan 0.000 0.431 78 K N 2.204 122.634 120.400 0.050 0.000 3.391 78 K HA -0.178 4.143 4.320 0.001 0.000 0.307 78 K C -0.158 176.438 176.600 -0.008 0.000 1.304 78 K CA 1.335 57.637 56.287 0.024 0.000 0.904 78 K CB -1.104 31.412 32.500 0.027 0.000 1.293 78 K HN 0.502 nan 8.250 nan 0.000 0.470 79 V N -4.111 115.766 119.914 -0.062 0.000 3.119 79 V HA 0.146 4.266 4.120 0.001 0.000 0.245 79 V C 0.483 176.476 176.094 -0.168 0.000 1.598 79 V CA 0.370 62.601 62.300 -0.116 0.000 1.116 79 V CB 0.353 32.046 31.823 -0.217 0.000 0.981 79 V HN 0.315 nan 8.190 nan 0.000 0.430 80 E N 2.237 122.290 120.200 -0.245 0.000 2.354 80 E HA 0.423 4.773 4.350 0.001 0.000 0.269 80 E C -0.389 176.055 176.600 -0.260 0.000 1.036 80 E CA -0.304 55.899 56.400 -0.328 0.000 0.876 80 E CB 1.152 30.471 29.700 -0.634 0.000 1.009 80 E HN 0.380 nan 8.360 nan 0.000 0.416 81 K N 4.878 125.168 120.400 -0.183 0.000 2.413 81 K HA 0.377 4.697 4.320 0.001 0.000 0.257 81 K C -1.459 175.073 176.600 -0.113 0.000 0.946 81 K CA -0.421 55.799 56.287 -0.111 0.000 0.823 81 K CB 0.802 33.274 32.500 -0.046 0.000 1.109 81 K HN 0.539 nan 8.250 nan 0.000 0.427 82 I N 2.496 123.010 120.570 -0.094 0.000 2.412 82 I HA 0.408 4.579 4.170 0.001 0.000 0.296 82 I C -0.197 175.899 176.117 -0.036 0.000 0.987 82 I CA -0.802 60.454 61.300 -0.073 0.000 1.180 82 I CB 1.884 39.847 38.000 -0.062 0.000 1.340 82 I HN 0.593 nan 8.210 nan 0.000 0.455 83 S N 6.102 121.785 115.700 -0.029 0.000 2.588 83 S HA 0.681 5.151 4.470 0.001 0.000 0.275 83 S C -0.915 173.672 174.600 -0.021 0.000 1.130 83 S CA -0.743 57.443 58.200 -0.023 0.000 0.855 83 S CB 1.845 65.031 63.200 -0.024 0.000 1.116 83 S HN 0.514 nan 8.310 nan 0.000 0.472 84 M N 3.539 123.122 119.600 -0.028 0.000 2.404 84 M HA 0.449 4.929 4.480 0.001 0.000 0.338 84 M C -0.983 175.290 176.300 -0.046 0.000 1.150 84 M CA -0.905 54.377 55.300 -0.031 0.000 1.016 84 M CB 1.218 33.800 32.600 -0.031 0.000 1.672 84 M HN 0.431 nan 8.290 nan 0.000 0.448 85 L N 1.273 122.469 121.223 -0.046 0.000 2.468 85 L HA 0.251 4.591 4.340 0.001 0.000 0.254 85 L C 0.524 177.348 176.870 -0.078 0.000 1.171 85 L CA 0.608 55.407 54.840 -0.068 0.000 0.809 85 L CB 0.328 42.354 42.059 -0.054 0.000 1.155 85 L HN 0.772 nan 8.230 nan 0.000 0.473 86 D N -1.727 118.610 120.400 -0.104 0.000 2.526 86 D HA 0.109 4.749 4.640 0.001 0.000 0.293 86 D C -0.165 176.075 176.300 -0.100 0.000 1.081 86 D CA 0.398 54.342 54.000 -0.095 0.000 0.924 86 D CB 0.865 41.597 40.800 -0.113 0.000 1.498 86 D HN 0.221 nan 8.370 nan 0.000 0.497 87 K N 0.220 120.544 120.400 -0.127 0.000 2.480 87 K HA 0.562 4.882 4.320 0.001 0.000 0.258 87 K C -1.237 175.261 176.600 -0.170 0.000 0.990 87 K CA -0.659 55.523 56.287 -0.176 0.000 0.857 87 K CB 2.296 34.704 32.500 -0.154 0.000 1.384 87 K HN 0.045 nan 8.250 nan 0.000 0.446 88 I N 1.956 122.343 120.570 -0.306 0.000 2.548 88 I HA 0.301 4.472 4.170 0.001 0.000 0.287 88 I C -1.434 174.513 176.117 -0.283 0.000 1.103 88 I CA -0.759 60.455 61.300 -0.143 0.000 1.049 88 I CB 1.444 39.407 38.000 -0.062 0.000 1.232 88 I HN 0.397 nan 8.210 nan 0.000 0.429 89 Y N 6.322 126.745 120.300 0.205 0.000 2.341 89 Y HA 0.637 5.187 4.550 0.001 0.000 0.338 89 Y C -0.117 175.990 175.900 0.344 0.000 0.965 89 Y CA -0.694 57.565 58.100 0.265 0.000 1.108 89 Y CB 1.724 40.340 38.460 0.260 0.000 1.180 89 Y HN 0.296 nan 8.280 nan 0.000 0.458 90 I N 2.925 123.739 120.570 0.406 0.000 2.530 90 I HA 0.187 4.358 4.170 0.001 0.000 0.297 90 I C -0.038 176.219 176.117 0.233 0.000 1.011 90 I CA -1.090 60.372 61.300 0.270 0.000 1.107 90 I CB 1.297 39.382 38.000 0.142 0.000 1.285 90 I HN 0.620 nan 8.210 nan 0.000 0.436 91 H N 8.331 127.298 119.070 -0.172 0.000 3.157 91 H HA 0.014 4.571 4.556 0.001 0.000 0.299 91 H C -1.601 173.670 175.328 -0.095 0.000 0.961 91 H CA -0.913 54.802 56.048 -0.554 0.000 1.428 91 H CB 1.107 30.350 29.762 -0.865 0.000 1.459 91 H HN 0.345 nan 8.280 nan 0.000 0.566 92 P HA -0.133 nan 4.420 nan 0.000 0.223 92 P C 0.636 178.055 177.300 0.199 0.000 1.144 92 P CA 1.158 64.308 63.100 0.084 0.000 0.783 92 P CB 0.231 31.961 31.700 0.049 0.000 0.771 93 R N -1.957 118.812 120.500 0.448 0.000 2.362 93 R HA 0.091 4.432 4.340 0.001 0.000 0.227 93 R C 0.634 177.007 176.300 0.122 0.000 0.905 93 R CA -0.646 55.598 56.100 0.240 0.000 1.067 93 R CB -0.485 29.903 30.300 0.146 0.000 1.078 93 R HN 0.179 nan 8.270 nan 0.000 0.516 94 Y N 2.726 123.062 120.300 0.059 0.000 2.903 94 Y HA -0.142 4.408 4.550 0.001 0.000 0.338 94 Y C -0.058 175.844 175.900 0.004 0.000 1.265 94 Y CA -0.125 57.987 58.100 0.020 0.000 1.532 94 Y CB 0.186 38.715 38.460 0.115 0.000 1.293 94 Y HN -0.074 nan 8.280 nan 0.000 0.609 95 N N 7.728 126.241 118.700 -0.313 0.000 2.664 95 N HA 0.087 4.828 4.740 0.001 0.000 0.257 95 N C -0.982 174.127 175.510 -0.670 0.000 1.108 95 N CA -0.807 51.923 53.050 -0.533 0.000 0.822 95 N CB -0.015 38.280 38.487 -0.320 0.000 1.199 95 N HN 0.750 nan 8.380 nan 0.000 0.529 96 W N 4.283 125.119 121.300 -0.774 0.000 1.992 96 W HA 0.220 4.881 4.660 0.000 0.000 0.449 96 W C 0.620 176.946 176.519 -0.321 0.000 0.617 96 W CA -0.446 56.566 57.345 -0.555 0.000 2.341 96 W CB -1.119 28.021 29.460 -0.532 0.000 1.156 96 W HN 0.557 nan 8.180 nan 0.000 0.538 97 E N 2.051 121.999 120.200 -0.420 0.000 2.197 97 E HA -0.355 3.996 4.350 0.001 0.000 0.205 97 E C 0.744 177.143 176.600 -0.335 0.000 1.029 97 E CA 2.384 58.594 56.400 -0.316 0.000 0.828 97 E CB -0.468 29.077 29.700 -0.259 0.000 0.737 97 E HN 0.423 nan 8.360 nan 0.000 0.464 98 N N -0.790 117.699 118.700 -0.350 0.000 2.127 98 N HA 0.088 4.829 4.740 0.001 0.000 0.229 98 N C -0.317 174.955 175.510 -0.396 0.000 1.374 98 N CA 0.153 52.938 53.050 -0.443 0.000 0.763 98 N CB -0.376 37.922 38.487 -0.314 0.000 1.269 98 N HN 0.198 nan 8.380 nan 0.000 0.516 99 L N -0.094 120.974 121.223 -0.259 0.000 3.634 99 L HA -0.239 4.101 4.340 0.001 0.000 0.423 99 L C -0.556 176.388 176.870 0.123 0.000 1.253 99 L CA 0.734 55.574 54.840 -0.000 0.000 0.885 99 L CB -1.681 40.393 42.059 0.025 0.000 1.789 99 L HN 0.297 nan 8.230 nan 0.000 0.904 100 D N 0.883 121.293 120.400 0.017 0.000 2.382 100 D HA 0.288 4.928 4.640 0.001 0.000 0.245 100 D C 0.991 177.335 176.300 0.074 0.000 1.120 100 D CA 0.177 54.199 54.000 0.037 0.000 0.890 100 D CB 0.514 41.285 40.800 -0.047 0.000 1.201 100 D HN 0.192 nan 8.370 nan 0.000 0.433 101 R N 1.657 122.165 120.500 0.013 0.000 3.336 101 R HA -0.198 4.143 4.340 0.001 0.000 0.260 101 R C -0.807 175.524 176.300 0.052 0.000 1.032 101 R CA 0.499 56.543 56.100 -0.094 0.000 0.693 101 R CB -1.298 28.751 30.300 -0.419 0.000 1.134 101 R HN 0.425 nan 8.270 nan 0.000 0.433 102 D N 1.186 121.668 120.400 0.137 0.000 2.600 102 D HA 0.196 4.837 4.640 0.001 0.000 0.226 102 D C -0.195 176.112 176.300 0.011 0.000 1.119 102 D CA 0.310 54.370 54.000 0.098 0.000 1.051 102 D CB 0.088 41.042 40.800 0.257 0.000 1.106 102 D HN 0.365 nan 8.370 nan 0.000 0.491 103 I N 0.765 121.291 120.570 -0.074 0.000 2.722 103 I HA 0.636 4.807 4.170 0.001 0.000 0.295 103 I C -1.744 174.402 176.117 0.048 0.000 1.161 103 I CA -0.713 60.599 61.300 0.020 0.000 1.032 103 I CB 1.779 39.822 38.000 0.073 0.000 1.244 103 I HN 0.200 nan 8.210 nan 0.000 0.421 104 A N 7.615 130.548 122.820 0.188 0.000 2.520 104 A HA 0.731 5.051 4.320 0.001 0.000 0.298 104 A C -2.026 175.776 177.584 0.363 0.000 1.051 104 A CA -0.489 51.722 52.037 0.291 0.000 0.690 104 A CB 1.747 20.817 19.000 0.118 0.000 1.281 104 A HN 0.648 nan 8.150 nan 0.000 0.402 105 L N 2.491 123.999 121.223 0.475 0.000 2.305 105 L HA 0.516 4.857 4.340 0.001 0.000 0.284 105 L C -1.035 176.128 176.870 0.489 0.000 1.013 105 L CA -0.462 54.658 54.840 0.467 0.000 0.819 105 L CB 1.489 43.786 42.059 0.397 0.000 1.227 105 L HN 0.634 nan 8.230 nan 0.000 0.417 106 L N 4.445 125.872 121.223 0.340 0.000 2.287 106 L HA 0.472 4.813 4.340 0.001 0.000 0.287 106 L C -0.048 176.793 176.870 -0.048 0.000 1.022 106 L CA -0.505 54.427 54.840 0.153 0.000 0.814 106 L CB 1.480 43.590 42.059 0.085 0.000 1.217 106 L HN 0.504 nan 8.230 nan 0.000 0.420 107 K N 3.828 124.058 120.400 -0.284 0.000 2.205 107 K HA 0.494 4.814 4.320 0.001 0.000 0.279 107 K C -0.501 175.863 176.600 -0.393 0.000 1.027 107 K CA -0.604 55.236 56.287 -0.744 0.000 0.932 107 K CB 0.962 32.902 32.500 -0.934 0.000 1.032 107 K HN 0.520 nan 8.250 nan 0.000 0.466 108 L N 4.114 125.115 121.223 -0.370 0.000 2.436 108 L HA 0.087 4.428 4.340 0.001 0.000 0.265 108 L C 1.741 178.505 176.870 -0.177 0.000 1.168 108 L CA -0.284 54.437 54.840 -0.198 0.000 0.815 108 L CB 0.592 42.569 42.059 -0.138 0.000 1.109 108 L HN 0.711 nan 8.230 nan 0.000 0.462 109 K N 1.180 121.513 120.400 -0.112 0.000 2.152 109 K HA -0.086 4.234 4.320 0.001 0.000 0.206 109 K C 0.607 177.161 176.600 -0.077 0.000 1.048 109 K CA 1.244 57.479 56.287 -0.086 0.000 0.933 109 K CB 0.112 32.578 32.500 -0.058 0.000 0.721 109 K HN 0.522 nan 8.250 nan 0.000 0.447 110 R N -0.469 119.987 120.500 -0.073 0.000 2.629 110 R HA 0.255 4.596 4.340 0.001 0.000 0.266 110 R C -2.865 173.404 176.300 -0.052 0.000 1.051 110 R CA -1.432 54.636 56.100 -0.054 0.000 0.895 110 R CB 1.654 31.934 30.300 -0.034 0.000 1.246 110 R HN -0.241 nan 8.270 nan 0.000 0.459 111 P HA 0.061 nan 4.420 nan 0.000 0.266 111 P C -0.892 176.401 177.300 -0.011 0.000 1.193 111 P CA 0.055 63.142 63.100 -0.021 0.000 0.770 111 P CB 0.312 32.010 31.700 -0.004 0.000 0.836 112 I N -1.801 118.767 120.570 -0.003 0.000 2.707 112 I HA 0.493 4.663 4.170 0.001 0.000 0.309 112 I C 0.057 176.183 176.117 0.014 0.000 1.001 112 I CA -0.736 60.568 61.300 0.005 0.000 1.129 112 I CB 1.209 39.214 38.000 0.008 0.000 1.308 112 I HN 0.149 nan 8.210 nan 0.000 0.466 113 E N 3.715 123.927 120.200 0.019 0.000 2.146 113 E HA 0.446 4.797 4.350 0.001 0.000 0.282 113 E C -0.744 175.879 176.600 0.038 0.000 0.989 113 E CA -0.631 55.785 56.400 0.026 0.000 0.799 113 E CB 1.090 30.806 29.700 0.027 0.000 1.088 113 E HN 0.534 nan 8.360 nan 0.000 0.397 114 L N 2.045 123.292 121.223 0.040 0.000 2.456 114 L HA 0.264 4.605 4.340 0.001 0.000 0.246 114 L C 0.719 177.637 176.870 0.080 0.000 1.238 114 L CA 0.150 55.025 54.840 0.059 0.000 0.826 114 L CB 0.387 42.472 42.059 0.045 0.000 1.150 114 L HN 0.672 nan 8.230 nan 0.000 0.514 115 S N -2.263 113.499 115.700 0.104 0.000 2.660 115 S HA 0.100 4.570 4.470 0.001 0.000 0.264 115 S C -0.169 174.445 174.600 0.023 0.000 1.131 115 S CA -0.734 57.514 58.200 0.080 0.000 0.846 115 S CB 0.661 63.934 63.200 0.121 0.000 1.151 115 S HN 0.537 nan 8.310 nan 0.000 0.486 116 D N 0.090 120.406 120.400 -0.139 0.000 2.315 116 D HA 0.011 4.651 4.640 0.001 0.000 0.211 116 D C 0.527 176.558 176.300 -0.447 0.000 0.977 116 D CA 1.700 55.451 54.000 -0.416 0.000 0.894 116 D CB -0.360 39.934 40.800 -0.842 0.000 0.910 116 D HN 0.604 nan 8.370 nan 0.000 0.490 117 Y N -1.168 119.131 120.300 -0.002 0.000 2.588 117 Y HA 0.413 4.964 4.550 0.001 0.000 0.247 117 Y C 0.209 176.114 175.900 0.009 0.000 1.157 117 Y CA -0.369 57.727 58.100 -0.007 0.000 1.215 117 Y CB 0.841 39.300 38.460 -0.002 0.000 1.245 117 Y HN -0.221 nan 8.280 nan 0.000 0.534 118 I N 0.314 120.985 120.570 0.168 0.000 2.540 118 I HA 0.241 4.411 4.170 0.001 0.000 0.280 118 I C -1.329 174.880 176.117 0.153 0.000 1.083 118 I CA -0.399 60.980 61.300 0.132 0.000 1.080 118 I CB 1.282 39.346 38.000 0.106 0.000 1.205 118 I HN 0.044 nan 8.210 nan 0.000 0.459 119 H N 7.024 126.146 119.070 0.086 0.000 2.782 119 H HA 0.489 5.045 4.556 0.001 0.000 0.347 119 H C -2.760 172.734 175.328 0.276 0.000 1.038 119 H CA -1.611 54.525 56.048 0.146 0.000 1.255 119 H CB 2.712 32.549 29.762 0.125 0.000 1.623 119 H HN 0.169 nan 8.280 nan 0.000 0.525 120 P HA -0.021 nan 4.420 nan 0.000 0.269 120 P C -0.259 177.209 177.300 0.280 0.000 1.209 120 P CA -0.020 63.166 63.100 0.144 0.000 0.776 120 P CB 1.554 33.260 31.700 0.010 0.000 0.876 121 V N 3.182 123.213 119.914 0.194 0.000 3.262 121 V HA 0.273 4.393 4.120 0.001 0.000 0.313 121 V C -0.069 175.913 176.094 -0.187 0.000 1.070 121 V CA -0.369 61.823 62.300 -0.179 0.000 1.049 121 V CB 1.431 32.781 31.823 -0.789 0.000 1.157 121 V HN 0.693 nan 8.190 nan 0.000 0.454 122 c N 3.263 121.651 118.600 -0.353 0.000 2.365 122 c HA 0.564 5.135 4.570 0.001 0.000 0.349 122 c C -0.007 173.985 174.090 -0.163 0.000 1.191 122 c CA -0.922 55.192 56.329 -0.358 0.000 2.114 122 c CB 0.477 42.457 42.510 -0.883 0.000 2.367 122 c HN 0.703 nan 8.230 nan 0.000 0.530 123 L N 4.491 125.715 121.223 0.001 0.000 2.307 123 L HA 0.405 4.745 4.340 0.001 0.000 0.282 123 L C -1.777 175.300 176.870 0.345 0.000 1.051 123 L CA -1.335 53.601 54.840 0.161 0.000 0.804 123 L CB 1.521 43.657 42.059 0.129 0.000 1.197 123 L HN 0.468 nan 8.230 nan 0.000 0.431 124 P HA 0.056 nan 4.420 nan 0.000 0.269 124 P C -1.557 175.868 177.300 0.207 0.000 1.215 124 P CA -0.274 63.004 63.100 0.296 0.000 0.780 124 P CB 0.819 32.607 31.700 0.146 0.000 0.898 125 D N -0.387 119.993 120.400 -0.034 0.000 2.414 125 D HA 0.199 4.839 4.640 0.001 0.000 0.241 125 D C 1.388 177.423 176.300 -0.441 0.000 1.008 125 D CA -0.978 53.004 54.000 -0.031 0.000 1.001 125 D CB 0.965 41.772 40.800 0.012 0.000 1.277 125 D HN 0.214 nan 8.370 nan 0.000 0.538 126 K N 0.037 120.246 120.400 -0.318 0.000 2.127 126 K HA -0.333 3.988 4.320 0.001 0.000 0.208 126 K C 1.370 177.751 176.600 -0.366 0.000 1.047 126 K CA 1.630 57.665 56.287 -0.420 0.000 0.927 126 K CB -0.285 32.206 32.500 -0.015 0.000 0.716 126 K HN 0.384 nan 8.250 nan 0.000 0.450 127 Q N 1.019 120.670 119.800 -0.248 0.000 2.163 127 Q HA 0.082 4.423 4.340 0.001 0.000 0.198 127 Q C 0.127 175.976 176.000 -0.252 0.000 0.954 127 Q CA 0.850 56.534 55.803 -0.199 0.000 0.851 127 Q CB -0.035 28.632 28.738 -0.119 0.000 0.928 127 Q HN 0.328 nan 8.270 nan 0.000 0.459 128 T N 1.251 115.602 114.554 -0.340 0.000 2.793 128 T HA 0.146 4.496 4.350 0.001 0.000 0.289 128 T C 0.812 175.284 174.700 -0.380 0.000 0.956 128 T CA 0.539 62.389 62.100 -0.418 0.000 1.177 128 T CB 0.138 68.578 68.868 -0.714 0.000 0.897 128 T HN 0.349 nan 8.240 nan 0.000 0.533 129 L N 1.318 122.529 121.223 -0.019 0.000 2.099 129 L HA -0.153 4.188 4.340 0.001 0.000 0.484 129 L C 0.437 177.147 176.870 -0.268 0.000 0.718 129 L CA 0.489 55.334 54.840 0.008 0.000 3.119 129 L CB -0.849 41.159 42.059 -0.085 0.000 0.745 129 L HN 0.525 nan 8.230 nan 0.000 0.741 130 L N 2.327 123.210 121.223 -0.567 0.000 2.448 130 L HA 0.183 4.524 4.340 0.001 0.000 0.278 130 L C -0.310 175.855 176.870 -1.174 0.000 1.201 130 L CA 0.468 54.879 54.840 -0.714 0.000 1.036 130 L CB -0.485 41.270 42.059 -0.507 0.000 1.325 130 L HN 0.192 nan 8.230 nan 0.000 0.441 131 H N 0.652 119.337 119.070 -0.641 0.000 2.894 131 H HA 0.509 5.065 4.556 0.001 0.000 0.367 131 H C -0.050 174.959 175.328 -0.533 0.000 1.144 131 H CA -0.710 54.898 56.048 -0.732 0.000 1.180 131 H CB 1.520 30.513 29.762 -1.281 0.000 1.758 131 H HN 0.537 nan 8.280 nan 0.000 0.541 132 A N 1.609 124.292 122.820 -0.229 0.000 2.540 132 A HA 0.418 4.738 4.320 0.001 0.000 0.239 132 A C 1.538 179.096 177.584 -0.043 0.000 1.061 132 A CA 1.069 53.019 52.037 -0.145 0.000 0.758 132 A CB -0.862 18.064 19.000 -0.122 0.000 0.991 132 A HN 1.270 nan 8.150 nan 0.000 0.502 133 G N 1.307 110.116 108.800 0.014 0.000 2.308 133 G HA2 -0.190 3.770 3.960 0.001 0.000 0.221 133 G HA3 -0.190 3.770 3.960 0.001 0.000 0.221 133 G C 0.083 175.136 174.900 0.255 0.000 1.032 133 G CA 0.052 45.223 45.100 0.118 0.000 0.623 133 G HN 0.703 nan 8.290 nan 0.000 0.506 134 F N 2.790 122.709 119.950 -0.051 0.000 2.529 134 F HA 0.497 5.024 4.527 0.001 0.000 0.365 134 F C 1.181 176.943 175.800 -0.065 0.000 1.102 134 F CA -0.424 57.544 58.000 -0.053 0.000 1.271 134 F CB 0.711 39.684 39.000 -0.044 0.000 1.120 134 F HN 0.011 nan 8.300 nan 0.000 0.579 135 K N 1.691 122.127 120.400 0.060 0.000 2.130 135 K HA 0.626 4.946 4.320 0.001 0.000 0.268 135 K C 0.394 176.961 176.600 -0.056 0.000 0.983 135 K CA -0.543 55.747 56.287 0.005 0.000 0.893 135 K CB 1.569 34.057 32.500 -0.019 0.000 1.066 135 K HN 0.820 nan 8.250 nan 0.000 0.450 136 G N 1.227 109.929 108.800 -0.163 0.000 2.644 136 G HA2 0.506 4.466 3.960 0.001 0.000 0.307 136 G HA3 0.506 4.466 3.960 0.001 0.000 0.307 136 G C -1.279 173.241 174.900 -0.633 0.000 1.250 136 G CA -0.604 44.101 45.100 -0.659 0.000 0.996 136 G HN 0.503 nan 8.290 nan 0.000 0.489 137 R N -0.718 119.379 120.500 -0.672 0.000 2.599 137 R HA 0.603 4.943 4.340 0.001 0.000 0.295 137 R C -1.121 175.017 176.300 -0.270 0.000 0.963 137 R CA -0.498 55.421 56.100 -0.301 0.000 0.883 137 R CB 1.928 32.183 30.300 -0.074 0.000 1.171 137 R HN 0.458 nan 8.270 nan 0.000 0.450 138 V N 0.638 120.511 119.914 -0.068 0.000 2.604 138 V HA 0.650 4.770 4.120 0.001 0.000 0.305 138 V C -0.329 175.784 176.094 0.031 0.000 1.043 138 V CA -0.874 61.471 62.300 0.074 0.000 0.888 138 V CB 1.591 33.574 31.823 0.265 0.000 0.995 138 V HN 0.909 nan 8.190 nan 0.000 0.429 139 T N 0.482 115.045 114.554 0.014 0.000 2.876 139 T HA 0.936 5.286 4.350 0.001 0.000 0.289 139 T C 0.009 174.654 174.700 -0.092 0.000 1.014 139 T CA -0.202 61.843 62.100 -0.091 0.000 0.986 139 T CB 1.789 70.557 68.868 -0.167 0.000 1.021 139 T HN 1.484 nan 8.240 nan 0.000 0.458 140 G N 0.271 108.958 108.800 -0.188 0.000 2.684 140 G HA2 0.560 4.521 3.960 0.001 0.000 0.290 140 G HA3 0.560 4.521 3.960 0.001 0.000 0.290 140 G C -1.982 172.782 174.900 -0.226 0.000 1.425 140 G CA -0.798 44.226 45.100 -0.127 0.000 0.822 140 G HN 0.641 nan 8.290 nan 0.000 0.482 141 W N 1.483 122.779 121.300 -0.006 0.000 2.104 141 W HA 0.532 5.192 4.660 0.001 0.000 0.291 141 W C 0.674 177.180 176.519 -0.021 0.000 0.936 141 W CA -0.058 57.275 57.345 -0.022 0.000 1.856 141 W CB 0.567 30.000 29.460 -0.044 0.000 2.036 141 W HN 1.498 nan 8.180 nan 0.000 0.393 142 G N 2.656 111.558 108.800 0.170 0.000 2.615 142 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 142 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 142 G C -0.016 174.937 174.900 0.089 0.000 1.339 142 G CA -0.189 44.977 45.100 0.110 0.000 0.884 142 G HN 0.411 nan 8.290 nan 0.000 0.559 143 N N -1.232 117.508 118.700 0.067 0.000 6.421 143 N HA -0.194 4.546 4.740 0.001 0.000 0.407 143 N C 0.638 176.186 175.510 0.062 0.000 1.062 143 N CA 1.067 54.156 53.050 0.065 0.000 1.900 143 N CB -0.329 38.209 38.487 0.086 0.000 0.733 143 N HN 1.947 nan 8.380 nan 0.000 0.487 144 R N 0.806 121.343 120.500 0.061 0.000 3.336 144 R HA -0.260 4.081 4.340 0.001 0.000 0.260 144 R C 0.109 176.439 176.300 0.050 0.000 1.032 144 R CA 2.231 58.364 56.100 0.056 0.000 0.693 144 R CB -1.349 28.985 30.300 0.056 0.000 1.134 144 R HN 0.712 nan 8.270 nan 0.000 0.433 145 R N -1.550 118.975 120.500 0.041 0.000 2.464 145 R HA 0.140 4.480 4.340 0.001 0.000 0.282 145 R C -1.142 175.170 176.300 0.020 0.000 0.670 145 R CA -0.696 55.425 56.100 0.035 0.000 0.910 145 R CB -0.013 30.309 30.300 0.036 0.000 1.533 145 R HN 0.031 nan 8.270 nan 0.000 0.536 146 E N 1.762 121.970 120.200 0.013 0.000 2.366 146 E HA 0.339 4.690 4.350 0.001 0.000 0.266 146 E C -0.222 176.368 176.600 -0.016 0.000 1.015 146 E CA 0.637 57.026 56.400 -0.018 0.000 0.906 146 E CB 1.443 31.128 29.700 -0.025 0.000 0.979 146 E HN 0.264 nan 8.360 nan 0.000 0.443 147 T N 1.776 116.303 114.554 -0.044 0.000 2.775 147 T HA 0.181 4.532 4.350 0.001 0.000 0.320 147 T C -1.582 173.109 174.700 -0.016 0.000 1.597 147 T CA -0.702 61.400 62.100 0.005 0.000 1.022 147 T CB 0.299 69.203 68.868 0.059 0.000 1.485 147 T HN 0.512 nan 8.240 nan 0.000 0.494 148 W N 2.968 124.276 121.300 0.014 0.000 2.708 148 W HA 0.420 5.080 4.660 0.001 0.000 0.440 148 W C 1.065 177.591 176.519 0.012 0.000 0.688 148 W CA 0.251 57.603 57.345 0.011 0.000 2.213 148 W CB -0.458 29.008 29.460 0.009 0.000 1.209 148 W HN 1.090 nan 8.180 nan 0.000 0.783 149 E N -0.709 119.507 120.200 0.028 0.000 3.460 149 E HA -0.141 4.209 4.350 0.001 0.000 0.303 149 E C -0.825 175.791 176.600 0.027 0.000 0.502 149 E CA 0.328 56.743 56.400 0.025 0.000 2.163 149 E CB -0.819 28.895 29.700 0.024 0.000 1.893 149 E HN -0.139 nan 8.360 nan 0.000 0.631 150 V N 2.441 122.375 119.914 0.032 0.000 5.274 150 V HA 0.052 4.173 4.120 0.001 0.000 0.236 150 V C -1.912 174.209 176.094 0.046 0.000 1.064 150 V CA -0.528 61.795 62.300 0.037 0.000 1.401 150 V CB 0.899 32.740 31.823 0.031 0.000 0.451 150 V HN 0.182 nan 8.190 nan 0.000 0.447 151 Q N 6.276 126.110 119.800 0.057 0.000 2.304 151 Q HA 0.375 4.716 4.340 0.001 0.000 0.260 151 Q C -2.332 173.731 176.000 0.105 0.000 0.965 151 Q CA -1.793 54.056 55.803 0.075 0.000 0.898 151 Q CB 1.087 29.869 28.738 0.074 0.000 1.196 151 Q HN 0.528 nan 8.270 nan 0.000 0.402 152 P HA -0.046 nan 4.420 nan 0.000 0.247 152 P C -0.053 177.460 177.300 0.353 0.000 1.147 152 P CA 0.753 63.946 63.100 0.155 0.000 0.964 152 P CB 0.406 32.184 31.700 0.131 0.000 0.944 153 S N 1.082 116.936 115.700 0.257 0.000 2.438 153 S HA 0.072 4.543 4.470 0.001 0.000 0.220 153 S C 0.832 175.690 174.600 0.430 0.000 1.045 153 S CA 0.137 58.521 58.200 0.307 0.000 0.940 153 S CB 0.202 63.501 63.200 0.166 0.000 0.863 153 S HN 0.165 nan 8.310 nan 0.000 0.539 154 V N 3.196 123.237 119.914 0.212 0.000 2.644 154 V HA 0.337 4.458 4.120 0.001 0.000 0.295 154 V C -0.043 175.965 176.094 -0.144 0.000 1.053 154 V CA -0.849 61.533 62.300 0.138 0.000 0.987 154 V CB 1.126 33.002 31.823 0.088 0.000 1.006 154 V HN 0.296 nan 8.190 nan 0.000 0.472 155 L N 4.327 125.305 121.223 -0.409 0.000 2.499 155 L HA 0.166 4.506 4.340 0.001 0.000 0.273 155 L C 0.297 176.870 176.870 -0.497 0.000 1.195 155 L CA 0.876 55.132 54.840 -0.974 0.000 0.882 155 L CB 0.149 41.438 42.059 -1.284 0.000 1.133 155 L HN 0.688 nan 8.230 nan 0.000 0.483 156 Q N 3.454 122.975 119.800 -0.466 0.000 2.257 156 Q HA 0.542 4.883 4.340 0.001 0.000 0.262 156 Q C -1.237 174.657 176.000 -0.177 0.000 0.997 156 Q CA -0.786 54.880 55.803 -0.229 0.000 0.873 156 Q CB 2.714 31.355 28.738 -0.161 0.000 1.312 156 Q HN 0.519 nan 8.270 nan 0.000 0.450 157 V N 1.637 121.494 119.914 -0.095 0.000 2.588 157 V HA 0.608 4.729 4.120 0.001 0.000 0.304 157 V C -1.381 174.705 176.094 -0.013 0.000 1.042 157 V CA -0.552 61.711 62.300 -0.062 0.000 0.877 157 V CB 1.845 33.630 31.823 -0.063 0.000 0.996 157 V HN 0.535 nan 8.190 nan 0.000 0.425 158 V N 7.297 127.219 119.914 0.014 0.000 2.623 158 V HA 0.612 4.733 4.120 0.001 0.000 0.304 158 V C -0.749 175.391 176.094 0.076 0.000 1.054 158 V CA -0.746 61.593 62.300 0.065 0.000 0.882 158 V CB 2.451 34.332 31.823 0.097 0.000 1.002 158 V HN 0.973 nan 8.190 nan 0.000 0.424 159 N N 5.902 124.664 118.700 0.103 0.000 2.421 159 N HA 0.764 5.505 4.740 0.001 0.000 0.285 159 N C -1.149 174.453 175.510 0.153 0.000 1.027 159 N CA -0.313 52.785 53.050 0.080 0.000 0.918 159 N CB 2.059 40.588 38.487 0.070 0.000 1.152 159 N HN 0.507 nan 8.380 nan 0.000 0.485 160 L N -0.350 120.907 121.223 0.056 0.000 2.424 160 L HA 0.727 5.067 4.340 0.001 0.000 0.258 160 L C -2.863 173.936 176.870 -0.118 0.000 0.995 160 L CA -2.071 52.703 54.840 -0.109 0.000 0.821 160 L CB 1.689 43.748 42.059 0.000 0.000 1.383 160 L HN 0.296 nan 8.230 nan 0.000 0.410 161 P HA 0.304 nan 4.420 nan 0.000 0.284 161 P C -0.695 176.540 177.300 -0.107 0.000 1.253 161 P CA -0.326 62.680 63.100 -0.156 0.000 0.800 161 P CB 1.225 32.796 31.700 -0.216 0.000 0.961 162 L N 2.689 123.873 121.223 -0.065 0.000 2.490 162 L HA 0.128 4.469 4.340 0.001 0.000 0.274 162 L C 0.667 177.413 176.870 -0.207 0.000 1.201 162 L CA -0.077 54.659 54.840 -0.173 0.000 0.869 162 L CB 0.257 42.166 42.059 -0.250 0.000 1.123 162 L HN 0.160 nan 8.230 nan 0.000 0.484 163 V N 2.416 122.166 119.914 -0.273 0.000 2.732 163 V HA 0.209 4.330 4.120 0.001 0.000 0.310 163 V C -0.074 175.860 176.094 -0.266 0.000 1.053 163 V CA -0.930 61.167 62.300 -0.340 0.000 0.957 163 V CB 1.950 33.376 31.823 -0.662 0.000 1.018 163 V HN 0.666 nan 8.190 nan 0.000 0.452 164 E N 1.671 121.743 120.200 -0.214 0.000 2.384 164 E HA 0.161 4.511 4.350 0.001 0.000 0.266 164 E C 1.008 177.537 176.600 -0.119 0.000 1.012 164 E CA -0.014 56.301 56.400 -0.141 0.000 0.901 164 E CB 0.429 30.070 29.700 -0.099 0.000 0.967 164 E HN 0.515 nan 8.360 nan 0.000 0.435 165 R N 4.201 124.659 120.500 -0.071 0.000 2.112 165 R HA -0.173 4.167 4.340 0.001 0.000 0.242 165 R C -0.846 175.456 176.300 0.004 0.000 1.137 165 R CA 1.889 57.977 56.100 -0.021 0.000 0.944 165 R CB -0.986 29.316 30.300 0.004 0.000 0.857 165 R HN 0.463 nan 8.270 nan 0.000 0.435 166 P HA -0.161 nan 4.420 nan 0.000 0.216 166 P C 1.234 178.553 177.300 0.033 0.000 1.153 166 P CA 1.299 64.411 63.100 0.020 0.000 0.858 166 P CB 0.039 31.744 31.700 0.008 0.000 0.789 167 V N -0.768 119.144 119.914 -0.003 0.000 2.270 167 V HA -0.279 3.841 4.120 0.001 0.000 0.245 167 V C 2.557 178.676 176.094 0.042 0.000 1.043 167 V CA 2.062 64.361 62.300 -0.002 0.000 1.014 167 V CB -1.525 30.239 31.823 -0.097 0.000 0.645 167 V HN 0.205 nan 8.190 nan 0.000 0.447 168 c N -0.157 118.424 118.600 -0.032 0.000 2.413 168 c HA -0.158 4.412 4.570 0.001 0.000 0.276 168 c C 2.789 177.045 174.090 0.276 0.000 1.236 168 c CA 0.928 57.300 56.329 0.071 0.000 1.735 168 c CB -1.014 41.472 42.510 -0.040 0.000 2.031 168 c HN 0.528 nan 8.230 nan 0.000 0.474 169 K N 1.207 121.721 120.400 0.190 0.000 2.009 169 K HA -0.173 4.147 4.320 0.001 0.000 0.210 169 K C 2.190 178.891 176.600 0.170 0.000 1.049 169 K CA 1.831 58.228 56.287 0.184 0.000 0.929 169 K CB -0.501 32.069 32.500 0.116 0.000 0.714 169 K HN 0.487 nan 8.250 nan 0.000 0.440 170 A N 1.432 124.336 122.820 0.140 0.000 2.178 170 A HA -0.111 4.209 4.320 0.001 0.000 0.218 170 A C 1.982 179.659 177.584 0.154 0.000 1.157 170 A CA 1.758 53.870 52.037 0.125 0.000 0.689 170 A CB -0.442 18.618 19.000 0.100 0.000 0.787 170 A HN 0.414 nan 8.150 nan 0.000 0.465 171 S N -2.322 113.514 115.700 0.225 0.000 2.593 171 S HA 0.209 4.679 4.470 0.001 0.000 0.217 171 S C 0.592 175.320 174.600 0.213 0.000 0.966 171 S CA 0.588 58.930 58.200 0.238 0.000 0.914 171 S CB -0.240 63.176 63.200 0.360 0.000 0.776 171 S HN 0.401 nan 8.310 nan 0.000 0.523 172 T N 0.307 114.981 114.554 0.200 0.000 2.864 172 T HA 0.488 4.839 4.350 0.001 0.000 0.299 172 T C -0.159 174.596 174.700 0.093 0.000 1.166 172 T CA -0.846 61.346 62.100 0.153 0.000 1.007 172 T CB 1.591 70.566 68.868 0.179 0.000 1.219 172 T HN 0.138 nan 8.240 nan 0.000 0.506 173 R N 1.197 121.724 120.500 0.045 0.000 2.362 173 R HA 0.303 4.644 4.340 0.001 0.000 0.227 173 R C 0.354 176.639 176.300 -0.024 0.000 0.905 173 R CA -0.190 55.917 56.100 0.011 0.000 1.067 173 R CB 0.229 30.526 30.300 -0.005 0.000 1.078 173 R HN 0.445 nan 8.270 nan 0.000 0.516 174 I N 2.072 122.618 120.570 -0.040 0.000 2.575 174 I HA 0.071 4.242 4.170 0.001 0.000 0.285 174 I C 0.835 176.928 176.117 -0.039 0.000 1.085 174 I CA -0.292 60.934 61.300 -0.123 0.000 1.403 174 I CB 0.604 38.431 38.000 -0.288 0.000 1.409 174 I HN -0.008 nan 8.210 nan 0.000 0.557 175 R N 7.294 127.757 120.500 -0.062 0.000 2.248 175 R HA 0.267 4.607 4.340 0.001 0.000 0.337 175 R C -0.426 175.894 176.300 0.033 0.000 1.085 175 R CA -0.419 55.675 56.100 -0.012 0.000 0.934 175 R CB -0.030 30.247 30.300 -0.039 0.000 1.034 175 R HN 0.670 nan 8.270 nan 0.000 0.465 176 I N 1.701 122.335 120.570 0.107 0.000 2.581 176 I HA 0.366 4.536 4.170 0.001 0.000 0.288 176 I C 0.185 176.376 176.117 0.125 0.000 1.047 176 I CA -0.307 61.102 61.300 0.182 0.000 1.374 176 I CB 1.709 39.890 38.000 0.301 0.000 1.423 176 I HN 0.609 nan 8.210 nan 0.000 0.549 177 T N 0.262 114.893 114.554 0.128 0.000 2.841 177 T HA 0.387 4.737 4.350 0.001 0.000 0.276 177 T C 0.505 175.255 174.700 0.083 0.000 1.003 177 T CA -0.509 61.636 62.100 0.074 0.000 0.995 177 T CB 1.255 70.145 68.868 0.036 0.000 1.260 177 T HN 0.627 nan 8.240 nan 0.000 0.581 178 D N 0.325 120.745 120.400 0.033 0.000 2.312 178 D HA -0.006 4.635 4.640 0.001 0.000 0.211 178 D C 1.076 177.373 176.300 -0.006 0.000 0.964 178 D CA 0.620 54.624 54.000 0.007 0.000 0.877 178 D CB -0.136 40.637 40.800 -0.046 0.000 0.924 178 D HN 0.442 nan 8.370 nan 0.000 0.515 179 N N 0.377 119.089 118.700 0.020 0.000 2.362 179 N HA 0.059 4.800 4.740 0.001 0.000 0.204 179 N C 0.263 175.870 175.510 0.162 0.000 1.166 179 N CA 0.206 53.285 53.050 0.047 0.000 0.831 179 N CB 0.308 38.787 38.487 -0.013 0.000 1.008 179 N HN 0.392 nan 8.380 nan 0.000 0.472 180 M N -0.880 118.843 119.600 0.205 0.000 2.575 180 M HA 0.616 5.096 4.480 0.001 0.000 0.284 180 M C -1.314 175.140 176.300 0.256 0.000 1.253 180 M CA -1.187 54.225 55.300 0.186 0.000 0.861 180 M CB 2.393 35.110 32.600 0.194 0.000 1.733 180 M HN -0.134 nan 8.290 nan 0.000 0.462 181 F N -0.065 119.928 119.950 0.072 0.000 2.662 181 F HA 0.925 5.452 4.527 0.001 0.000 0.312 181 F C -1.138 174.499 175.800 -0.270 0.000 1.113 181 F CA -1.464 56.487 58.000 -0.082 0.000 0.951 181 F CB 0.830 39.744 39.000 -0.143 0.000 1.344 181 F HN 1.094 nan 8.300 nan 0.000 0.462 182 c N 1.601 120.106 118.600 -0.158 0.000 2.719 182 c HA 1.040 5.610 4.570 0.001 0.000 0.327 182 c C -0.525 173.451 174.090 -0.190 0.000 1.238 182 c CA -0.052 55.968 56.329 -0.515 0.000 1.727 182 c CB 0.808 42.605 42.510 -1.188 0.000 2.256 182 c HN 1.665 nan 8.230 nan 0.000 0.489 183 A N 0.975 123.726 122.820 -0.116 0.000 2.547 183 A HA 0.694 5.014 4.320 0.001 0.000 0.297 183 A C -1.515 176.111 177.584 0.070 0.000 1.056 183 A CA -0.500 51.497 52.037 -0.067 0.000 0.688 183 A CB 0.524 19.449 19.000 -0.125 0.000 1.282 183 A HN 0.921 nan 8.150 nan 0.000 0.400 184 Y N 2.055 122.488 120.300 0.221 0.000 2.544 184 Y HA 0.088 4.638 4.550 0.001 0.000 0.330 184 Y C 1.606 177.669 175.900 0.272 0.000 1.136 184 Y CA 0.365 58.579 58.100 0.191 0.000 1.417 184 Y CB 0.681 39.211 38.460 0.116 0.000 1.229 184 Y HN 0.703 nan 8.280 nan 0.000 0.532 185 K N 3.264 123.900 120.400 0.393 0.000 2.585 185 K HA -0.104 4.216 4.320 0.001 0.000 0.194 185 K C -0.343 176.394 176.600 0.229 0.000 1.037 185 K CA 0.788 57.300 56.287 0.375 0.000 0.964 185 K CB -0.015 32.630 32.500 0.241 0.000 0.787 185 K HN 0.585 nan 8.250 nan 0.000 0.488 186 K N -0.058 120.316 120.400 -0.043 0.000 2.037 186 K HA -0.056 4.264 4.320 0.001 0.000 0.440 186 K C -0.912 175.600 176.600 -0.146 0.000 1.108 186 K CA 0.098 56.319 56.287 -0.110 0.000 0.538 186 K CB -1.625 30.902 32.500 0.044 0.000 2.535 186 K HN 0.063 nan 8.250 nan 0.000 0.505 187 R N 1.020 121.429 120.500 -0.151 0.000 4.113 187 R HA 0.176 4.516 4.340 0.001 0.000 0.179 187 R C 0.761 176.979 176.300 -0.137 0.000 1.781 187 R CA 0.874 56.913 56.100 -0.102 0.000 1.402 187 R CB -0.463 29.796 30.300 -0.069 0.000 1.375 187 R HN 0.532 nan 8.270 nan 0.000 0.786 188 G N 1.893 110.624 108.800 -0.116 0.000 5.302 188 G HA2 -0.039 3.922 3.960 0.001 0.000 0.223 188 G HA3 -0.039 3.922 3.960 0.001 0.000 0.223 188 G C -0.658 174.380 174.900 0.230 0.000 0.832 188 G CA -0.547 44.545 45.100 -0.014 0.000 0.714 188 G HN 0.544 nan 8.290 nan 0.000 0.444 189 D N -0.107 120.393 120.400 0.167 0.000 2.354 189 D HA 0.482 5.122 4.640 0.001 0.000 0.247 189 D C 0.288 176.676 176.300 0.148 0.000 1.138 189 D CA -0.510 53.599 54.000 0.182 0.000 0.958 189 D CB 2.384 43.260 40.800 0.126 0.000 1.144 189 D HN 0.070 nan 8.370 nan 0.000 0.458 190 A N 0.943 123.855 122.820 0.153 0.000 3.219 190 A HA 0.332 4.653 4.320 0.001 0.000 0.314 190 A C 0.655 178.301 177.584 0.103 0.000 1.081 190 A CA -0.776 51.341 52.037 0.133 0.000 0.995 190 A CB -0.706 18.403 19.000 0.181 0.000 1.067 190 A HN 0.620 nan 8.150 nan 0.000 0.533 191 c N -0.312 118.337 118.600 0.081 0.000 2.576 191 c HA 0.083 4.653 4.570 0.001 0.000 0.267 191 c C 2.028 176.156 174.090 0.063 0.000 1.364 191 c CA 0.512 56.881 56.329 0.067 0.000 1.723 191 c CB -1.305 41.240 42.510 0.057 0.000 1.778 191 c HN 0.813 nan 8.230 nan 0.000 0.572 192 E N 1.132 121.369 120.200 0.062 0.000 2.102 192 E HA 0.118 4.469 4.350 0.001 0.000 0.190 192 E C 1.571 178.200 176.600 0.049 0.000 0.971 192 E CA 0.429 56.856 56.400 0.046 0.000 0.821 192 E CB -0.336 29.381 29.700 0.029 0.000 0.777 192 E HN 0.503 nan 8.360 nan 0.000 0.460 193 G N 2.791 111.632 108.800 0.069 0.000 2.255 193 G HA2 0.036 3.996 3.960 0.001 0.000 0.267 193 G HA3 0.036 3.996 3.960 0.001 0.000 0.267 193 G C -0.578 174.385 174.900 0.105 0.000 1.177 193 G CA -0.275 44.878 45.100 0.090 0.000 1.027 193 G HN 0.099 nan 8.290 nan 0.000 0.437 194 D N 1.930 122.396 120.400 0.110 0.000 2.487 194 D HA 0.083 4.723 4.640 0.001 0.000 0.243 194 D C 0.657 177.038 176.300 0.136 0.000 1.154 194 D CA -0.202 53.875 54.000 0.129 0.000 0.876 194 D CB 0.916 41.816 40.800 0.166 0.000 1.161 194 D HN 0.140 nan 8.370 nan 0.000 0.478 195 S N 1.425 117.206 115.700 0.134 0.000 2.558 195 S HA 0.390 4.860 4.470 0.001 0.000 0.288 195 S C 1.668 176.361 174.600 0.155 0.000 1.318 195 S CA 0.633 58.943 58.200 0.183 0.000 1.056 195 S CB -0.044 63.331 63.200 0.292 0.000 0.853 195 S HN 1.060 nan 8.310 nan 0.000 0.505 196 G N 2.909 111.820 108.800 0.185 0.000 2.267 196 G HA2 -0.224 3.736 3.960 0.001 0.000 0.257 196 G HA3 -0.224 3.736 3.960 0.001 0.000 0.257 196 G C 0.621 175.614 174.900 0.154 0.000 0.998 196 G CA 0.361 45.535 45.100 0.124 0.000 0.620 196 G HN 1.263 nan 8.290 nan 0.000 0.529 197 G N 0.871 109.774 108.800 0.172 0.000 2.699 197 G HA2 0.501 4.461 3.960 0.001 0.000 0.246 197 G HA3 0.501 4.461 3.960 0.001 0.000 0.246 197 G C -2.007 173.035 174.900 0.237 0.000 1.219 197 G CA 0.077 45.295 45.100 0.196 0.000 0.866 197 G HN 0.419 nan 8.290 nan 0.000 0.572 198 P HA 0.321 nan 4.420 nan 0.000 0.292 198 P C -1.295 176.176 177.300 0.285 0.000 1.283 198 P CA -0.652 62.600 63.100 0.252 0.000 0.835 198 P CB 1.290 33.116 31.700 0.210 0.000 1.017 199 F N 4.422 124.452 119.950 0.134 0.000 2.347 199 F HA 0.405 4.932 4.527 0.001 0.000 0.366 199 F C -0.416 175.424 175.800 0.066 0.000 1.107 199 F CA -0.668 57.368 58.000 0.059 0.000 1.058 199 F CB 0.639 39.576 39.000 -0.105 0.000 1.236 199 F HN 0.140 nan 8.300 nan 0.000 0.456 200 V N 4.199 124.035 119.914 -0.129 0.000 2.769 200 V HA 0.678 4.798 4.120 0.001 0.000 0.312 200 V C -0.535 175.542 176.094 -0.027 0.000 1.058 200 V CA -0.896 61.394 62.300 -0.017 0.000 0.952 200 V CB 1.992 33.822 31.823 0.012 0.000 1.019 200 V HN 0.784 nan 8.190 nan 0.000 0.445 201 M N 2.705 122.380 119.600 0.125 0.000 2.457 201 M HA 0.525 5.005 4.480 0.001 0.000 0.300 201 M C -0.813 175.496 176.300 0.015 0.000 1.141 201 M CA -0.542 54.787 55.300 0.047 0.000 0.901 201 M CB 2.712 35.306 32.600 -0.011 0.000 1.687 201 M HN 0.808 nan 8.290 nan 0.000 0.449 202 K N 1.041 121.224 120.400 -0.361 0.000 2.183 202 K HA 0.426 4.746 4.320 0.001 0.000 0.274 202 K C 0.000 176.378 176.600 -0.371 0.000 1.009 202 K CA -0.147 55.709 56.287 -0.717 0.000 0.888 202 K CB 1.742 33.344 32.500 -1.497 0.000 1.078 202 K HN 0.723 nan 8.250 nan 0.000 0.459 203 S N 2.825 118.393 115.700 -0.219 0.000 2.380 203 S HA -0.078 4.392 4.470 0.001 0.000 0.168 203 S C 0.589 175.092 174.600 -0.162 0.000 1.296 203 S CA 0.798 58.907 58.200 -0.152 0.000 2.072 203 S CB -0.288 62.885 63.200 -0.044 0.000 0.456 203 S HN 1.044 nan 8.310 nan 0.000 0.388 204 N N 0.930 119.622 118.700 -0.012 0.000 2.339 204 N HA -0.415 4.325 4.740 0.001 0.000 0.233 204 N C 0.305 175.820 175.510 0.008 0.000 1.347 204 N CA 1.326 54.387 53.050 0.017 0.000 0.817 204 N CB -1.373 37.153 38.487 0.064 0.000 1.269 204 N HN 0.624 nan 8.380 nan 0.000 0.608 205 N N -0.668 118.011 118.700 -0.035 0.000 2.900 205 N HA -0.191 4.549 4.740 0.001 0.000 0.240 205 N C -0.675 174.793 175.510 -0.069 0.000 0.953 205 N CA 1.662 54.671 53.050 -0.069 0.000 0.950 205 N CB -0.821 37.648 38.487 -0.030 0.000 1.102 205 N HN 0.608 nan 8.380 nan 0.000 0.593 206 R N -0.751 119.750 120.500 0.001 0.000 2.490 206 R HA 0.298 4.639 4.340 0.001 0.000 0.278 206 R C -0.323 175.977 176.300 -0.001 0.000 1.069 206 R CA -0.310 55.808 56.100 0.030 0.000 1.080 206 R CB 0.418 30.724 30.300 0.008 0.000 1.030 206 R HN 0.127 nan 8.270 nan 0.000 0.491 207 W N 1.717 122.979 121.300 -0.064 0.000 2.315 207 W HA 0.262 4.923 4.660 0.000 0.000 0.316 207 W C -0.463 175.836 176.519 -0.366 0.000 1.211 207 W CA 0.069 57.334 57.345 -0.134 0.000 1.201 207 W CB 0.580 29.909 29.460 -0.218 0.000 1.184 207 W HN 0.387 nan 8.180 nan 0.000 0.544 208 Y N 0.844 121.148 120.300 0.007 0.000 2.485 208 Y HA 0.238 4.788 4.550 0.001 0.000 0.345 208 Y C -0.017 175.842 175.900 -0.070 0.000 0.998 208 Y CA -1.563 56.502 58.100 -0.058 0.000 1.059 208 Y CB 1.857 40.299 38.460 -0.030 0.000 1.234 208 Y HN 0.312 nan 8.280 nan 0.000 0.461 209 Q N 2.796 122.630 119.800 0.056 0.000 2.349 209 Q HA 0.249 4.589 4.340 0.001 0.000 0.254 209 Q C -0.122 175.998 176.000 0.199 0.000 0.980 209 Q CA -0.386 55.461 55.803 0.072 0.000 0.924 209 Q CB 0.659 29.414 28.738 0.030 0.000 1.209 209 Q HN 0.740 nan 8.270 nan 0.000 0.445 210 M N 2.028 121.786 119.600 0.263 0.000 2.486 210 M HA 0.295 4.775 4.480 0.001 0.000 0.264 210 M C 0.694 177.223 176.300 0.383 0.000 1.125 210 M CA 0.613 56.088 55.300 0.291 0.000 1.144 210 M CB 0.219 32.971 32.600 0.253 0.000 1.353 210 M HN 0.618 nan 8.290 nan 0.000 0.466 211 G N -0.097 108.954 108.800 0.419 0.000 2.866 211 G HA2 0.756 4.716 3.960 0.001 0.000 0.289 211 G HA3 0.756 4.716 3.960 0.001 0.000 0.289 211 G C -1.473 173.592 174.900 0.275 0.000 1.396 211 G CA -0.568 44.691 45.100 0.264 0.000 0.848 211 G HN 0.131 nan 8.290 nan 0.000 0.515 212 I N 0.546 121.258 120.570 0.236 0.000 2.512 212 I HA 0.218 4.389 4.170 0.001 0.000 0.287 212 I C -0.153 176.096 176.117 0.220 0.000 1.069 212 I CA -0.915 60.529 61.300 0.240 0.000 1.056 212 I CB 2.382 40.491 38.000 0.181 0.000 1.229 212 I HN 0.155 nan 8.210 nan 0.000 0.429 213 V N 5.247 125.306 119.914 0.242 0.000 2.486 213 V HA -0.094 4.026 4.120 0.001 0.000 0.290 213 V C 1.007 177.106 176.094 0.009 0.000 0.991 213 V CA 0.929 63.250 62.300 0.034 0.000 1.142 213 V CB 0.492 32.392 31.823 0.129 0.000 0.926 213 V HN 0.968 nan 8.190 nan 0.000 0.472 214 S N 5.187 120.779 115.700 -0.181 0.000 2.583 214 S HA 0.176 4.646 4.470 0.001 0.000 0.203 214 S C 0.873 175.482 174.600 0.016 0.000 0.952 214 S CA 0.449 58.651 58.200 0.003 0.000 0.887 214 S CB 0.354 63.591 63.200 0.063 0.000 0.857 214 S HN 0.935 nan 8.310 nan 0.000 0.611 215 W N 1.363 122.545 121.300 -0.195 0.000 1.737 215 W HA 0.452 5.112 4.660 0.000 0.000 0.262 215 W C 0.288 176.770 176.519 -0.062 0.000 0.852 215 W CA -0.521 56.723 57.345 -0.168 0.000 1.462 215 W CB -1.106 28.238 29.460 -0.193 0.000 1.005 215 W HN 0.431 nan 8.180 nan 0.000 0.472 216 G N 3.888 112.615 108.800 -0.122 0.000 2.904 216 G HA2 -0.080 3.880 3.960 0.001 0.000 0.316 216 G HA3 -0.080 3.880 3.960 0.001 0.000 0.316 216 G C 0.484 175.436 174.900 0.086 0.000 0.294 216 G CA 0.733 45.782 45.100 -0.085 0.000 1.212 216 G HN 0.611 nan 8.290 nan 0.000 0.207 220 c N 2.698 121.318 118.600 0.032 0.000 2.242 220 c HA 0.573 5.143 4.570 0.001 0.000 0.317 220 c C 0.706 174.818 174.090 0.036 0.000 1.087 220 c CA -1.033 55.320 56.329 0.039 0.000 1.535 220 c CB -0.685 41.856 42.510 0.051 0.000 1.893 220 c HN 0.254 nan 8.230 nan 0.000 0.426 221 R N 3.637 124.152 120.500 0.025 0.000 3.572 221 R HA 0.200 4.540 4.340 0.001 0.000 0.186 221 R C -0.800 175.508 176.300 0.013 0.000 1.727 221 R CA 0.492 56.603 56.100 0.018 0.000 1.267 221 R CB -0.823 29.489 30.300 0.020 0.000 1.318 221 R HN 0.718 nan 8.270 nan 0.000 0.718 222 D N -0.973 119.429 120.400 0.004 0.000 2.890 222 D HA 0.197 4.838 4.640 0.001 0.000 0.233 222 D C -0.044 176.230 176.300 -0.042 0.000 1.306 222 D CA -0.326 53.670 54.000 -0.006 0.000 0.929 222 D CB 1.472 42.278 40.800 0.010 0.000 1.512 222 D HN 0.314 nan 8.370 nan 0.000 0.568 223 G N 3.387 112.155 108.800 -0.053 0.000 3.003 223 G HA2 0.141 4.101 3.960 0.001 0.000 0.266 223 G HA3 0.141 4.101 3.960 0.001 0.000 0.266 223 G C 0.396 175.159 174.900 -0.228 0.000 0.755 223 G CA 0.129 45.163 45.100 -0.110 0.000 2.061 223 G HN 0.195 nan 8.290 nan 0.000 0.599 224 K N -0.041 120.172 120.400 -0.311 0.000 1.828 224 K HA 0.582 4.902 4.320 0.001 0.000 0.268 224 K C -1.065 174.962 176.600 -0.955 0.000 0.973 224 K CA -0.797 55.220 56.287 -0.449 0.000 1.093 224 K CB 0.884 33.343 32.500 -0.068 0.000 2.798 224 K HN 0.165 nan 8.250 nan 0.000 1.015 225 Y N -1.040 119.303 120.300 0.073 0.000 2.655 225 Y HA 0.438 4.989 4.550 0.001 0.000 0.336 225 Y C 0.104 175.925 175.900 -0.132 0.000 1.154 225 Y CA -1.102 56.954 58.100 -0.074 0.000 1.055 225 Y CB 1.817 40.121 38.460 -0.259 0.000 1.295 225 Y HN 0.679 nan 8.280 nan 0.000 0.465 226 G N 0.753 109.525 108.800 -0.046 0.000 2.356 226 G HA2 0.549 4.509 3.960 0.001 0.000 0.298 226 G HA3 0.549 4.509 3.960 0.001 0.000 0.298 226 G C -1.596 172.916 174.900 -0.646 0.000 1.145 226 G CA -0.214 44.756 45.100 -0.217 0.000 0.850 226 G HN 0.242 nan 8.290 nan 0.000 0.487 227 F N 0.419 119.832 119.950 -0.894 0.000 2.458 227 F HA 0.639 5.166 4.527 0.000 0.000 0.330 227 F C -0.349 174.725 175.800 -1.210 0.000 1.082 227 F CA -0.596 56.780 58.000 -1.039 0.000 0.995 227 F CB 1.989 39.994 39.000 -1.657 0.000 1.170 227 F HN 0.335 nan 8.300 nan 0.000 0.478 228 Y N -0.772 119.142 120.300 -0.644 0.000 2.553 228 Y HA 0.435 4.985 4.550 0.001 0.000 0.347 228 Y C -0.122 175.436 175.900 -0.569 0.000 1.019 228 Y CA -1.416 56.272 58.100 -0.688 0.000 1.032 228 Y CB 1.753 39.447 38.460 -1.277 0.000 1.284 228 Y HN 0.382 nan 8.280 nan 0.000 0.466 229 T N 2.126 116.606 114.554 -0.124 0.000 2.761 229 T HA 0.017 4.368 4.350 0.001 0.000 0.296 229 T C -0.257 174.471 174.700 0.046 0.000 0.934 229 T CA -0.310 61.797 62.100 0.011 0.000 1.091 229 T CB -0.137 68.787 68.868 0.093 0.000 0.896 229 T HN 0.463 nan 8.240 nan 0.000 0.515 230 H N 4.420 123.523 119.070 0.056 0.000 3.291 230 H HA 0.102 4.658 4.556 0.001 0.000 0.256 230 H C 1.053 176.500 175.328 0.198 0.000 1.315 230 H CA -0.401 55.789 56.048 0.235 0.000 1.521 230 H CB -0.071 29.831 29.762 0.233 0.000 1.621 230 H HN 0.402 nan 8.280 nan 0.000 0.498 231 V N 6.016 126.137 119.914 0.344 0.000 2.343 231 V HA -0.287 3.833 4.120 0.001 0.000 0.247 231 V C 2.230 178.522 176.094 0.331 0.000 1.051 231 V CA 1.714 64.196 62.300 0.303 0.000 1.036 231 V CB -0.867 31.117 31.823 0.269 0.000 0.654 231 V HN 0.567 nan 8.190 nan 0.000 0.451 232 F N 1.513 121.661 119.950 0.330 0.000 2.095 232 F HA -0.163 4.364 4.527 0.001 0.000 0.298 232 F C 2.580 178.503 175.800 0.205 0.000 1.104 232 F CA 1.642 59.798 58.000 0.260 0.000 1.232 232 F CB -0.411 38.734 39.000 0.242 0.000 0.987 232 F HN -0.026 nan 8.300 nan 0.000 0.475 233 R N 0.357 120.811 120.500 -0.076 0.000 2.200 233 R HA -0.085 4.256 4.340 0.001 0.000 0.234 233 R C 1.548 177.738 176.300 -0.183 0.000 1.127 233 R CA 1.139 57.055 56.100 -0.307 0.000 0.989 233 R CB -0.726 29.373 30.300 -0.335 0.000 0.869 233 R HN 0.381 nan 8.270 nan 0.000 0.459 234 L N 0.301 121.505 121.223 -0.032 0.000 2.872 234 L HA 0.162 4.503 4.340 0.001 0.000 0.245 234 L C 1.832 178.794 176.870 0.154 0.000 1.211 234 L CA -0.202 54.688 54.840 0.083 0.000 1.013 234 L CB 0.205 42.349 42.059 0.141 0.000 1.326 234 L HN -0.208 nan 8.230 nan 0.000 0.525 235 K N 1.071 121.478 120.400 0.012 0.000 2.217 235 K HA -0.123 4.198 4.320 0.001 0.000 0.202 235 K C 1.967 178.582 176.600 0.025 0.000 1.051 235 K CA 1.025 57.333 56.287 0.035 0.000 0.952 235 K CB 0.332 32.829 32.500 -0.005 0.000 0.736 235 K HN 0.114 nan 8.250 nan 0.000 0.453 236 K N -0.376 120.033 120.400 0.015 0.000 2.103 236 K HA -0.143 4.177 4.320 0.001 0.000 0.204 236 K C 1.865 178.491 176.600 0.044 0.000 1.052 236 K CA 1.121 57.416 56.287 0.014 0.000 0.945 236 K CB -0.415 32.093 32.500 0.014 0.000 0.722 236 K HN 0.162 nan 8.250 nan 0.000 0.443 237 W N 0.933 122.214 121.300 -0.031 0.000 2.378 237 W HA -0.076 4.584 4.660 0.001 0.000 0.313 237 W C 1.412 177.879 176.519 -0.087 0.000 1.197 237 W CA 1.675 59.001 57.345 -0.032 0.000 1.304 237 W CB -0.257 29.244 29.460 0.069 0.000 1.148 237 W HN 0.005 nan 8.180 nan 0.000 0.494 238 I N 0.729 121.268 120.570 -0.052 0.000 2.113 238 I HA -0.446 3.725 4.170 0.001 0.000 0.242 238 I C 2.710 178.530 176.117 -0.495 0.000 1.064 238 I CA 1.973 63.060 61.300 -0.355 0.000 1.320 238 I CB -0.931 37.041 38.000 -0.046 0.000 1.028 238 I HN 0.186 nan 8.210 nan 0.000 0.406 239 Q N 0.500 120.125 119.800 -0.293 0.000 2.061 239 Q HA -0.277 4.063 4.340 0.001 0.000 0.204 239 Q C 2.275 178.067 176.000 -0.346 0.000 0.984 239 Q CA 1.789 57.423 55.803 -0.281 0.000 0.846 239 Q CB -0.049 28.601 28.738 -0.148 0.000 0.902 239 Q HN 0.388 nan 8.270 nan 0.000 0.421 240 K N -0.130 120.069 120.400 -0.334 0.000 1.978 240 K HA -0.185 4.135 4.320 0.001 0.000 0.214 240 K C 2.094 178.414 176.600 -0.467 0.000 1.049 240 K CA 1.751 57.845 56.287 -0.322 0.000 0.939 240 K CB -0.393 31.950 32.500 -0.263 0.000 0.721 240 K HN 0.217 nan 8.250 nan 0.000 0.441 241 V N 0.279 119.749 119.914 -0.740 0.000 2.407 241 V HA -0.199 3.921 4.120 0.001 0.000 0.248 241 V C 1.870 177.454 176.094 -0.849 0.000 1.055 241 V CA 1.655 63.448 62.300 -0.844 0.000 1.049 241 V CB -0.373 30.739 31.823 -1.184 0.000 0.662 241 V HN 0.333 nan 8.190 nan 0.000 0.455 242 I N 1.418 121.413 120.570 -0.959 0.000 2.133 242 I HA -0.073 4.097 4.170 0.001 0.000 0.238 242 I C 1.324 177.125 176.117 -0.526 0.000 1.074 242 I CA 1.752 62.405 61.300 -1.079 0.000 1.342 242 I CB -0.460 36.782 38.000 -1.265 0.000 1.053 242 I HN 0.646 nan 8.210 nan 0.000 0.404 243 D N 0.000 120.171 120.400 -0.381 0.000 6.856 243 D HA 0.000 4.640 4.640 0.001 0.000 0.175 243 D CA 0.000 53.872 54.000 -0.213 0.000 0.868 243 D CB 0.000 40.711 40.800 -0.148 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683