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 1mkx_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 0.000 174.210 174.090 0.199 0.000 1.270 1 c CA 0.000 56.433 56.329 0.174 0.000 1.963 1 c CB 0.000 42.533 42.510 0.039 0.000 2.134 2 G N 1.358 110.364 108.800 0.344 0.000 2.220 2 G HA2 -0.222 3.739 3.960 0.001 0.000 0.269 2 G HA3 -0.222 3.739 3.960 0.001 0.000 0.269 2 G C -0.192 174.987 174.900 0.465 0.000 0.977 2 G CA 0.768 46.098 45.100 0.383 0.000 0.634 2 G HN 1.404 nan 8.290 nan 0.000 0.539 3 L N 1.329 122.724 121.223 0.287 0.000 2.255 3 L HA 0.491 4.831 4.340 0.001 0.000 0.289 3 L C 0.917 177.750 176.870 -0.061 0.000 1.046 3 L CA -0.777 54.149 54.840 0.144 0.000 0.816 3 L CB 0.961 43.061 42.059 0.067 0.000 1.197 3 L HN 0.095 nan 8.230 nan 0.000 0.427 4 R N 4.614 125.155 120.500 0.069 0.000 2.340 4 R HA 0.197 4.538 4.340 0.001 0.000 0.300 4 R C -1.467 174.782 176.300 -0.084 0.000 1.069 4 R CA -1.571 54.490 56.100 -0.064 0.000 0.984 4 R CB 0.789 31.110 30.300 0.035 0.000 1.003 4 R HN 0.355 nan 8.270 nan 0.000 0.459 5 P HA -0.168 nan 4.420 nan 0.000 0.214 5 P C 0.839 178.023 177.300 -0.193 0.000 1.163 5 P CA 1.128 64.114 63.100 -0.190 0.000 0.883 5 P CB 0.178 31.746 31.700 -0.220 0.000 0.788 6 L N -2.734 118.336 121.223 -0.255 0.000 2.622 6 L HA 0.054 4.395 4.340 0.001 0.000 0.233 6 L C 1.564 177.967 176.870 -0.779 0.000 1.156 6 L CA 1.306 55.848 54.840 -0.496 0.000 0.866 6 L CB -1.473 40.215 42.059 -0.618 0.000 0.980 6 L HN -0.075 nan 8.230 nan 0.000 0.448 7 F N -2.202 117.693 119.950 -0.091 0.000 1.879 7 F HA 0.114 4.641 4.527 0.001 0.000 0.225 7 F C 2.038 177.840 175.800 0.005 0.000 1.249 7 F CA -0.359 57.625 58.000 -0.027 0.000 1.298 7 F CB -0.242 38.764 39.000 0.010 0.000 1.910 7 F HN -0.277 nan 8.300 nan 0.000 0.214 8 E N 1.149 121.511 120.200 0.269 0.000 2.130 8 E HA -0.180 4.170 4.350 0.001 0.000 0.196 8 E C 1.717 178.361 176.600 0.073 0.000 0.998 8 E CA 1.682 58.181 56.400 0.165 0.000 0.806 8 E CB -0.156 29.650 29.700 0.177 0.000 0.738 8 E HN 0.299 nan 8.360 nan 0.000 0.459 9 K N 0.045 120.461 120.400 0.027 0.000 2.067 9 K HA 0.054 4.375 4.320 0.001 0.000 0.203 9 K C 1.299 177.881 176.600 -0.030 0.000 1.048 9 K CA 0.644 56.920 56.287 -0.017 0.000 0.954 9 K CB 0.060 32.526 32.500 -0.057 0.000 0.737 9 K HN -0.085 nan 8.250 nan 0.000 0.444 10 K N 1.797 122.162 120.400 -0.059 0.000 2.743 10 K HA -0.014 4.307 4.320 0.001 0.000 0.219 10 K C -0.364 176.212 176.600 -0.040 0.000 1.003 10 K CA 0.169 56.411 56.287 -0.074 0.000 1.156 10 K CB -0.095 32.322 32.500 -0.139 0.000 0.932 10 K HN 0.178 nan 8.250 nan 0.000 0.490 11 Q N 0.229 120.026 119.800 -0.005 0.000 2.385 11 Q HA -0.205 4.136 4.340 0.001 0.000 0.311 11 Q C -0.787 175.230 176.000 0.028 0.000 1.259 11 Q CA 0.503 56.316 55.803 0.017 0.000 0.921 11 Q CB -0.985 27.757 28.738 0.006 0.000 1.209 11 Q HN 0.226 nan 8.270 nan 0.000 0.473 12 V N 0.062 120.006 119.914 0.051 0.000 2.604 12 V HA 0.468 4.589 4.120 0.001 0.000 0.305 12 V C 0.150 176.373 176.094 0.214 0.000 1.043 12 V CA -0.203 62.143 62.300 0.077 0.000 0.888 12 V CB 1.934 33.749 31.823 -0.014 0.000 0.995 12 V HN 0.425 nan 8.190 nan 0.000 0.429 13 Q N 5.267 125.184 119.800 0.194 0.000 2.846 13 Q HA 0.753 5.093 4.340 0.001 0.000 0.185 13 Q C 0.698 176.857 176.000 0.266 0.000 1.105 13 Q CA -0.268 55.668 55.803 0.222 0.000 0.724 13 Q CB -0.078 28.733 28.738 0.122 0.000 4.033 13 Q HN 1.875 nan 8.270 nan 0.000 0.373 14 G N 0.450 109.249 108.800 -0.003 0.000 3.149 14 G HA2 -0.222 3.738 3.960 0.001 0.000 0.685 14 G HA3 -0.222 3.738 3.960 0.001 0.000 0.685 14 G C -0.487 174.424 174.900 0.019 0.000 1.589 14 G CA 0.395 45.501 45.100 0.010 0.000 1.187 14 G HN 0.975 nan 8.290 nan 0.000 0.604 15 R N 1.358 121.887 120.500 0.049 0.000 3.317 15 R HA 0.838 5.178 4.340 0.001 0.000 0.259 15 R C 0.683 177.052 176.300 0.115 0.000 1.143 15 R CA -0.499 55.650 56.100 0.081 0.000 0.969 15 R CB 0.547 30.913 30.300 0.108 0.000 1.465 15 R HN 2.474 nan 8.270 nan 0.000 0.430 16 I N -1.825 118.874 120.570 0.215 0.000 8.252 16 I HA -0.096 4.074 4.170 0.001 0.000 0.147 16 I C 0.053 176.217 176.117 0.078 0.000 1.853 16 I CA -0.263 61.190 61.300 0.256 0.000 2.037 16 I CB -1.424 36.654 38.000 0.129 0.000 3.797 16 I HN 1.384 nan 8.210 nan 0.000 0.169 17 V N 1.011 120.864 119.914 -0.101 0.000 3.903 17 V HA -0.051 4.069 4.120 0.001 0.000 0.550 17 V C 0.128 176.204 176.094 -0.030 0.000 0.804 17 V CA 1.281 63.453 62.300 -0.214 0.000 2.130 17 V CB -1.053 30.545 31.823 -0.375 0.000 2.483 17 V HN 2.996 nan 8.190 nan 0.000 0.525 18 E N -0.057 120.116 120.200 -0.045 0.000 7.592 18 E HA 0.339 4.690 4.350 0.001 0.000 0.435 18 E C -0.505 176.113 176.600 0.030 0.000 0.467 18 E CA 0.227 56.624 56.400 -0.006 0.000 0.881 18 E CB -1.284 28.409 29.700 -0.011 0.000 0.959 18 E HN 2.818 nan 8.360 nan 0.000 0.262 19 G N 2.533 111.344 108.800 0.020 0.000 2.701 19 G HA2 0.643 4.604 3.960 0.001 0.000 0.300 19 G HA3 0.643 4.604 3.960 0.001 0.000 0.300 19 G C -1.181 173.721 174.900 0.003 0.000 1.410 19 G CA -0.106 45.005 45.100 0.019 0.000 1.014 19 G HN 0.634 nan 8.290 nan 0.000 0.509 20 Q N 0.363 120.159 119.800 -0.007 0.000 2.832 20 Q HA 0.390 4.730 4.340 0.001 0.000 0.331 20 Q C -1.095 174.890 176.000 -0.025 0.000 0.833 20 Q CA -1.053 54.743 55.803 -0.010 0.000 0.794 20 Q CB 0.685 29.423 28.738 0.000 0.000 1.387 20 Q HN 0.409 nan 8.270 nan 0.000 0.508 21 D N 0.317 120.708 120.400 -0.015 0.000 2.449 21 D HA 0.310 4.950 4.640 0.001 0.000 0.236 21 D C -0.553 175.746 176.300 -0.001 0.000 1.149 21 D CA 0.631 54.623 54.000 -0.015 0.000 0.878 21 D CB 0.785 41.594 40.800 0.015 0.000 1.198 21 D HN 0.558 nan 8.370 nan 0.000 0.446 22 A N 2.357 125.180 122.820 0.005 0.000 2.302 22 A HA 0.280 4.600 4.320 0.001 0.000 0.285 22 A C 0.387 178.059 177.584 0.146 0.000 1.105 22 A CA -0.602 51.477 52.037 0.070 0.000 0.816 22 A CB 0.578 19.631 19.000 0.089 0.000 1.067 22 A HN 0.595 nan 8.150 nan 0.000 0.489 23 E N 1.029 121.298 120.200 0.116 0.000 2.283 23 E HA 0.456 4.806 4.350 0.001 0.000 0.267 23 E C -0.795 175.805 176.600 0.000 0.000 1.045 23 E CA -0.810 55.656 56.400 0.110 0.000 0.884 23 E CB 0.903 30.707 29.700 0.174 0.000 1.106 23 E HN 0.246 nan 8.360 nan 0.000 0.408 24 V N 2.085 121.957 119.914 -0.070 0.000 2.720 24 V HA 0.098 4.219 4.120 0.001 0.000 0.307 24 V C 1.525 177.525 176.094 -0.158 0.000 1.071 24 V CA 2.005 64.146 62.300 -0.265 0.000 1.199 24 V CB 0.280 32.066 31.823 -0.060 0.000 0.900 24 V HN 1.060 nan 8.190 nan 0.000 0.494 25 G N 3.840 112.451 108.800 -0.315 0.000 2.175 25 G HA2 -0.311 3.650 3.960 0.001 0.000 0.265 25 G HA3 -0.311 3.650 3.960 0.001 0.000 0.265 25 G C 0.656 175.603 174.900 0.079 0.000 0.979 25 G CA 0.590 45.653 45.100 -0.061 0.000 0.663 25 G HN 0.785 nan 8.290 nan 0.000 0.533 26 L N 0.710 121.908 121.223 -0.040 0.000 2.042 26 L HA 0.274 4.615 4.340 0.001 0.000 0.210 26 L C 1.831 178.437 176.870 -0.440 0.000 1.076 26 L CA 2.709 57.356 54.840 -0.320 0.000 0.749 26 L CB 0.082 42.028 42.059 -0.189 0.000 0.893 26 L HN 0.385 nan 8.230 nan 0.000 0.432 27 S N -0.245 115.295 115.700 -0.267 0.000 2.060 27 S HA 0.368 4.839 4.470 0.001 0.000 0.156 27 S C -1.977 172.160 174.600 -0.771 0.000 1.690 27 S CA -1.048 56.731 58.200 -0.701 0.000 1.238 27 S CB 0.425 63.459 63.200 -0.276 0.000 1.150 27 S HN 0.168 nan 8.310 nan 0.000 0.437 28 P HA 0.094 nan 4.420 nan 0.000 0.247 28 P C 0.271 177.385 177.300 -0.310 0.000 1.225 28 P CA 0.116 62.962 63.100 -0.424 0.000 0.768 28 P CB -0.380 31.153 31.700 -0.278 0.000 1.020 29 W N -1.575 119.781 121.300 0.093 0.000 3.127 29 W HA 0.502 5.162 4.660 0.001 0.000 0.344 29 W C 0.344 176.920 176.519 0.095 0.000 1.151 29 W CA -1.023 56.375 57.345 0.088 0.000 1.765 29 W CB -1.366 28.136 29.460 0.069 0.000 1.085 29 W HN -0.178 nan 8.180 nan 0.000 0.596 30 Q N 2.174 122.067 119.800 0.154 0.000 2.297 30 Q HA 0.372 4.712 4.340 0.001 0.000 0.267 30 Q C -0.665 175.466 176.000 0.220 0.000 1.006 30 Q CA 0.184 56.126 55.803 0.232 0.000 0.896 30 Q CB 0.955 29.791 28.738 0.164 0.000 1.186 30 Q HN 0.113 nan 8.270 nan 0.000 0.392 31 V N 5.168 125.216 119.914 0.223 0.000 2.769 31 V HA 0.516 4.636 4.120 0.001 0.000 0.312 31 V C -0.323 175.856 176.094 0.142 0.000 1.061 31 V CA -0.840 61.559 62.300 0.166 0.000 0.931 31 V CB 2.068 33.980 31.823 0.148 0.000 1.010 31 V HN 0.836 nan 8.190 nan 0.000 0.433 32 M N 4.228 123.882 119.600 0.090 0.000 2.167 32 M HA 0.494 4.975 4.480 0.001 0.000 0.333 32 M C -0.921 175.403 176.300 0.040 0.000 1.030 32 M CA -0.311 54.999 55.300 0.017 0.000 0.963 32 M CB 1.775 34.346 32.600 -0.047 0.000 1.589 32 M HN 0.408 nan 8.290 nan 0.000 0.431 33 L N 3.877 125.064 121.223 -0.059 0.000 2.265 33 L HA 0.487 4.828 4.340 0.001 0.000 0.288 33 L C -1.419 175.350 176.870 -0.169 0.000 1.058 33 L CA -0.081 54.734 54.840 -0.042 0.000 0.809 33 L CB 0.439 42.469 42.059 -0.047 0.000 1.179 33 L HN 0.609 nan 8.230 nan 0.000 0.429 34 F N 3.715 123.636 119.950 -0.050 0.000 2.538 34 F HA 0.515 5.043 4.527 0.001 0.000 0.325 34 F C 0.700 176.476 175.800 -0.041 0.000 1.066 34 F CA -0.459 57.508 58.000 -0.056 0.000 0.946 34 F CB 1.715 40.673 39.000 -0.069 0.000 1.199 34 F HN 0.432 nan 8.300 nan 0.000 0.473 35 R N 0.028 120.641 120.500 0.189 0.000 2.562 35 R HA 0.336 4.677 4.340 0.001 0.000 0.217 35 R C -0.198 176.178 176.300 0.127 0.000 1.234 35 R CA -0.490 55.672 56.100 0.103 0.000 1.027 35 R CB 0.721 31.058 30.300 0.060 0.000 1.525 35 R HN 0.589 nan 8.270 nan 0.000 0.527 36 S N 1.700 117.413 115.700 0.021 0.000 2.481 36 S HA 0.167 4.638 4.470 0.001 0.000 0.282 36 S C -1.903 172.706 174.600 0.014 0.000 1.243 36 S CA -1.394 56.814 58.200 0.013 0.000 1.078 36 S CB 0.263 63.464 63.200 0.002 0.000 0.916 36 S HN 0.294 nan 8.310 nan 0.000 0.495 37 P HA 0.139 nan 4.420 nan 0.000 0.276 37 P C -0.631 176.695 177.300 0.045 0.000 1.235 37 P CA -0.461 62.651 63.100 0.021 0.000 0.772 37 P CB 0.440 32.150 31.700 0.018 0.000 0.871 38 Q N 2.417 122.246 119.800 0.047 0.000 2.263 38 Q HA 0.045 4.386 4.340 0.001 0.000 0.289 38 Q C -0.094 176.019 176.000 0.189 0.000 1.061 38 Q CA 0.598 56.459 55.803 0.097 0.000 0.927 38 Q CB 0.282 29.022 28.738 0.003 0.000 1.154 38 Q HN 0.577 nan 8.270 nan 0.000 0.378 39 E N 3.170 123.567 120.200 0.329 0.000 2.378 39 E HA 0.197 4.547 4.350 0.001 0.000 0.283 39 E C -1.634 174.909 176.600 -0.095 0.000 0.979 39 E CA -1.007 55.510 56.400 0.195 0.000 0.795 39 E CB 0.443 30.174 29.700 0.052 0.000 1.221 39 E HN 0.402 nan 8.360 nan 0.000 0.428 40 L N 3.006 123.964 121.223 -0.441 0.000 2.462 40 L HA 0.094 4.434 4.340 0.001 0.000 0.272 40 L C -0.076 176.544 176.870 -0.416 0.000 1.166 40 L CA 0.015 54.325 54.840 -0.882 0.000 0.880 40 L CB 0.750 42.389 42.059 -0.700 0.000 1.142 40 L HN 0.819 nan 8.230 nan 0.000 0.473 41 L N 4.222 125.215 121.223 -0.383 0.000 2.349 41 L HA 0.298 4.638 4.340 0.001 0.000 0.200 41 L C 0.405 177.194 176.870 -0.135 0.000 1.064 41 L CA 0.757 55.484 54.840 -0.188 0.000 0.821 41 L CB 0.005 41.982 42.059 -0.136 0.000 1.027 41 L HN 0.724 nan 8.230 nan 0.000 0.476 42 c N -2.938 115.572 118.600 -0.149 0.000 3.249 42 c HA 0.651 5.221 4.570 0.001 0.000 0.350 42 c C 0.221 174.293 174.090 -0.031 0.000 1.431 42 c CA -0.904 55.387 56.329 -0.064 0.000 1.209 42 c CB 0.955 43.426 42.510 -0.064 0.000 1.546 42 c HN 0.421 nan 8.230 nan 0.000 0.450 43 G N -0.005 108.823 108.800 0.046 0.000 2.491 43 G HA2 0.889 4.849 3.960 0.001 0.000 0.327 43 G HA3 0.889 4.849 3.960 0.001 0.000 0.327 43 G C -0.687 174.271 174.900 0.097 0.000 1.189 43 G CA 0.460 45.626 45.100 0.110 0.000 0.956 43 G HN 1.576 nan 8.290 nan 0.000 0.491 44 A N -0.633 122.270 122.820 0.137 0.000 2.515 44 A HA 0.872 5.192 4.320 0.001 0.000 0.299 44 A C -0.696 177.003 177.584 0.192 0.000 1.179 44 A CA -0.507 51.615 52.037 0.142 0.000 0.656 44 A CB 1.208 20.279 19.000 0.118 0.000 1.306 44 A HN 1.159 nan 8.150 nan 0.000 0.459 45 S N -0.153 115.664 115.700 0.195 0.000 2.548 45 S HA 0.546 5.016 4.470 0.001 0.000 0.276 45 S C -1.234 173.502 174.600 0.227 0.000 1.129 45 S CA -0.459 57.883 58.200 0.236 0.000 0.931 45 S CB 1.399 64.717 63.200 0.197 0.000 1.068 45 S HN 0.623 nan 8.310 nan 0.000 0.480 46 L N 4.585 125.968 121.223 0.267 0.000 2.325 46 L HA 0.374 4.714 4.340 0.001 0.000 0.284 46 L C 0.738 177.738 176.870 0.215 0.000 1.089 46 L CA -0.040 54.936 54.840 0.227 0.000 0.836 46 L CB 0.475 42.662 42.059 0.213 0.000 1.184 46 L HN 0.826 nan 8.230 nan 0.000 0.444 47 I N 0.876 121.559 120.570 0.189 0.000 3.968 47 I HA 0.191 4.362 4.170 0.001 0.000 0.328 47 I C 0.690 176.885 176.117 0.129 0.000 1.290 47 I CA -0.012 61.374 61.300 0.144 0.000 1.163 47 I CB 0.352 38.423 38.000 0.118 0.000 1.024 47 I HN 0.563 nan 8.210 nan 0.000 0.413 48 S N 0.493 116.286 115.700 0.155 0.000 2.680 48 S HA 0.123 4.593 4.470 0.001 0.000 0.276 48 S C -0.083 174.587 174.600 0.116 0.000 1.189 48 S CA 0.027 58.306 58.200 0.131 0.000 0.909 48 S CB 0.432 63.745 63.200 0.188 0.000 1.227 48 S HN 0.305 nan 8.310 nan 0.000 0.501 49 D N 0.245 120.702 120.400 0.095 0.000 2.347 49 D HA 0.011 4.652 4.640 0.001 0.000 0.213 49 D C 1.159 177.482 176.300 0.038 0.000 0.985 49 D CA 0.672 54.705 54.000 0.055 0.000 0.879 49 D CB -0.255 40.566 40.800 0.034 0.000 0.919 49 D HN 0.727 nan 8.370 nan 0.000 0.526 50 R N -1.755 118.778 120.500 0.056 0.000 2.538 50 R HA 0.238 4.578 4.340 0.001 0.000 0.372 50 R C -0.964 175.204 176.300 -0.220 0.000 0.950 50 R CA -0.681 55.353 56.100 -0.109 0.000 1.168 50 R CB -0.437 29.734 30.300 -0.214 0.000 1.542 50 R HN -0.042 nan 8.270 nan 0.000 0.536 51 W N 0.837 122.164 121.300 0.045 0.000 2.819 51 W HA 0.611 5.271 4.660 0.001 0.000 0.337 51 W C -0.818 175.744 176.519 0.072 0.000 1.077 51 W CA -0.838 56.541 57.345 0.057 0.000 1.226 51 W CB 2.308 31.793 29.460 0.041 0.000 1.419 51 W HN -0.299 nan 8.180 nan 0.000 0.502 52 V N 4.088 124.216 119.914 0.357 0.000 2.638 52 V HA 0.428 4.549 4.120 0.001 0.000 0.306 52 V C -1.161 175.085 176.094 0.253 0.000 1.052 52 V CA -0.992 61.456 62.300 0.246 0.000 0.885 52 V CB 1.715 33.640 31.823 0.170 0.000 0.999 52 V HN 0.335 nan 8.190 nan 0.000 0.424 53 L N 4.046 125.395 121.223 0.211 0.000 2.317 53 L HA 0.902 5.243 4.340 0.001 0.000 0.281 53 L C -0.011 176.953 176.870 0.158 0.000 1.024 53 L CA 0.896 55.853 54.840 0.195 0.000 0.810 53 L CB 1.780 43.946 42.059 0.178 0.000 1.240 53 L HN 0.877 nan 8.230 nan 0.000 0.427 54 T N 2.697 117.332 114.554 0.135 0.000 2.671 54 T HA 0.816 5.166 4.350 0.001 0.000 0.300 54 T C -1.416 173.297 174.700 0.023 0.000 1.238 54 T CA -0.041 62.102 62.100 0.073 0.000 1.020 54 T CB 1.255 70.147 68.868 0.041 0.000 1.503 54 T HN 0.822 nan 8.240 nan 0.000 0.497 55 A N 0.671 123.448 122.820 -0.072 0.000 2.309 55 A HA 0.724 5.044 4.320 0.001 0.000 0.298 55 A C 1.477 178.893 177.584 -0.280 0.000 1.165 55 A CA 0.248 52.191 52.037 -0.157 0.000 0.821 55 A CB 0.355 19.213 19.000 -0.237 0.000 1.102 55 A HN 1.182 nan 8.150 nan 0.000 0.500 56 A N 1.412 124.041 122.820 -0.318 0.000 1.940 56 A HA -0.189 4.132 4.320 0.001 0.000 0.219 56 A C 1.759 179.105 177.584 -0.398 0.000 1.176 56 A CA 1.874 53.604 52.037 -0.512 0.000 0.631 56 A CB -1.027 17.242 19.000 -1.218 0.000 0.814 56 A HN 1.086 nan 8.150 nan 0.000 0.446 57 H N -2.080 116.876 119.070 -0.190 0.000 2.546 57 H HA -0.032 4.524 4.556 0.001 0.000 0.277 57 H C 1.815 177.148 175.328 0.008 0.000 1.004 57 H CA 1.189 57.264 56.048 0.045 0.000 1.231 57 H CB -0.788 29.071 29.762 0.161 0.000 1.382 57 H HN 0.432 nan 8.280 nan 0.000 0.580 58 c N 1.121 119.492 118.600 -0.382 0.000 2.450 58 c HA 0.173 4.743 4.570 0.001 0.000 0.279 58 c C 1.591 175.623 174.090 -0.098 0.000 1.335 58 c CA -0.114 56.080 56.329 -0.226 0.000 1.749 58 c CB -0.597 41.763 42.510 -0.249 0.000 1.963 58 c HN 0.339 nan 8.230 nan 0.000 0.501 59 L N 0.304 121.471 121.223 -0.094 0.000 2.400 59 L HA 0.440 4.780 4.340 0.001 0.000 0.264 59 L C 0.704 177.554 176.870 -0.033 0.000 1.061 59 L CA -0.111 54.698 54.840 -0.052 0.000 0.799 59 L CB 0.816 42.849 42.059 -0.043 0.000 1.240 59 L HN 0.146 nan 8.230 nan 0.000 0.461 60 T N -2.958 111.585 114.554 -0.018 0.000 2.948 60 T HA 0.305 4.655 4.350 0.001 0.000 0.285 60 T C 1.102 175.788 174.700 -0.023 0.000 1.019 60 T CA -0.757 61.330 62.100 -0.022 0.000 1.013 60 T CB 1.563 70.418 68.868 -0.021 0.000 1.117 60 T HN 0.204 nan 8.240 nan 0.000 0.533 61 V N 1.439 121.334 119.914 -0.033 0.000 2.313 61 V HA -0.220 3.901 4.120 0.001 0.000 0.253 61 V C 2.218 178.298 176.094 -0.023 0.000 1.070 61 V CA 2.504 64.784 62.300 -0.034 0.000 1.057 61 V CB -0.720 31.073 31.823 -0.049 0.000 0.653 61 V HN 0.929 nan 8.190 nan 0.000 0.450 62 D N -0.478 119.910 120.400 -0.020 0.000 2.378 62 D HA -0.102 4.538 4.640 0.001 0.000 0.227 62 D C 1.136 177.431 176.300 -0.008 0.000 1.012 62 D CA 0.844 54.835 54.000 -0.015 0.000 0.905 62 D CB -0.084 40.707 40.800 -0.014 0.000 0.895 62 D HN 0.559 nan 8.370 nan 0.000 0.532 63 D N 0.196 120.592 120.400 -0.006 0.000 2.389 63 D HA 0.124 4.765 4.640 0.001 0.000 0.206 63 D C 0.982 177.290 176.300 0.013 0.000 1.055 63 D CA 0.164 54.165 54.000 0.001 0.000 0.856 63 D CB 1.374 42.172 40.800 -0.003 0.000 0.957 63 D HN 0.213 nan 8.370 nan 0.000 0.509 64 L N 0.264 121.494 121.223 0.012 0.000 2.304 64 L HA 0.603 4.943 4.340 0.001 0.000 0.268 64 L C -0.787 176.103 176.870 0.033 0.000 1.010 64 L CA -0.947 53.910 54.840 0.028 0.000 0.813 64 L CB 1.741 43.810 42.059 0.016 0.000 1.315 64 L HN -0.227 nan 8.230 nan 0.000 0.445 65 L N 0.519 121.779 121.223 0.062 0.000 2.582 65 L HA 0.589 4.929 4.340 0.001 0.000 0.257 65 L C -0.991 175.934 176.870 0.091 0.000 0.974 65 L CA -0.417 54.454 54.840 0.051 0.000 0.851 65 L CB 2.501 44.578 42.059 0.030 0.000 1.424 65 L HN 0.320 nan 8.230 nan 0.000 0.412 66 V N 0.264 120.214 119.914 0.060 0.000 2.628 66 V HA 0.751 4.871 4.120 0.001 0.000 0.306 66 V C -0.510 175.616 176.094 0.054 0.000 1.045 66 V CA -0.782 61.567 62.300 0.082 0.000 0.905 66 V CB 1.897 33.756 31.823 0.060 0.000 0.997 66 V HN 0.720 nan 8.190 nan 0.000 0.436 67 R N 4.239 124.789 120.500 0.083 0.000 2.337 67 R HA 0.707 5.047 4.340 0.001 0.000 0.319 67 R C -1.092 175.217 176.300 0.016 0.000 0.954 67 R CA -0.467 55.631 56.100 -0.004 0.000 0.840 67 R CB 1.784 32.062 30.300 -0.038 0.000 1.164 67 R HN 0.756 nan 8.270 nan 0.000 0.472 68 I N 0.884 121.455 120.570 0.001 0.000 2.441 68 I HA 0.399 4.570 4.170 0.001 0.000 0.295 68 I C 0.963 177.096 176.117 0.025 0.000 0.994 68 I CA -0.473 60.850 61.300 0.037 0.000 1.144 68 I CB 2.008 40.037 38.000 0.047 0.000 1.314 68 I HN 0.896 nan 8.210 nan 0.000 0.445 69 G N 3.329 112.171 108.800 0.070 0.000 2.142 69 G HA2 -0.173 3.787 3.960 0.001 0.000 0.225 69 G HA3 -0.173 3.787 3.960 0.001 0.000 0.225 69 G C -0.191 174.739 174.900 0.050 0.000 1.015 69 G CA -0.387 44.764 45.100 0.085 0.000 0.716 69 G HN 0.487 nan 8.290 nan 0.000 0.508 70 K N -0.897 119.561 120.400 0.097 0.000 2.350 70 K HA 0.714 5.035 4.320 0.001 0.000 0.241 70 K C -0.422 176.373 176.600 0.324 0.000 0.994 70 K CA -0.962 55.390 56.287 0.108 0.000 0.839 70 K CB 1.405 33.910 32.500 0.008 0.000 1.244 70 K HN 0.187 nan 8.250 nan 0.000 0.443 71 H N -0.991 118.200 119.070 0.202 0.000 2.637 71 H HA 0.369 4.925 4.556 0.001 0.000 0.245 71 H C -0.997 174.550 175.328 0.366 0.000 1.190 71 H CA 0.061 56.268 56.048 0.264 0.000 0.934 71 H CB 0.580 30.418 29.762 0.127 0.000 1.950 71 H HN 0.475 nan 8.280 nan 0.000 0.614 72 S N -0.754 115.272 115.700 0.543 0.000 2.656 72 S HA 0.442 4.912 4.470 0.001 0.000 0.265 72 S C -1.066 173.628 174.600 0.158 0.000 1.110 72 S CA -0.959 57.520 58.200 0.466 0.000 0.821 72 S CB 0.861 64.209 63.200 0.246 0.000 1.099 72 S HN 0.541 nan 8.310 nan 0.000 0.471 73 R N -0.051 120.479 120.500 0.051 0.000 3.234 73 R HA 0.791 5.131 4.340 0.001 0.000 0.223 73 R C 1.149 177.432 176.300 -0.027 0.000 1.644 73 R CA 0.067 56.086 56.100 -0.136 0.000 1.009 73 R CB -1.013 29.128 30.300 -0.264 0.000 1.959 73 R HN 1.228 nan 8.270 nan 0.000 0.534 74 T N -3.180 111.363 114.554 -0.019 0.000 12.763 74 T HA -0.280 4.070 4.350 0.001 0.000 0.419 74 T C 0.407 175.105 174.700 -0.003 0.000 1.443 74 T CA 1.458 63.560 62.100 0.003 0.000 2.376 74 T CB -1.544 67.338 68.868 0.024 0.000 2.832 74 T HN 0.571 nan 8.240 nan 0.000 0.739 75 R N 1.857 122.360 120.500 0.005 0.000 2.637 75 R HA 0.732 5.072 4.340 0.001 0.000 0.269 75 R C 0.515 176.829 176.300 0.022 0.000 1.089 75 R CA -0.207 55.908 56.100 0.024 0.000 1.177 75 R CB 0.089 30.406 30.300 0.027 0.000 1.091 75 R HN 0.642 nan 8.270 nan 0.000 0.540 76 Y N 0.103 120.362 120.300 -0.069 0.000 3.136 76 Y HA 0.484 5.035 4.550 0.001 0.000 0.366 76 Y C -0.232 175.625 175.900 -0.071 0.000 1.255 76 Y CA -0.756 57.293 58.100 -0.084 0.000 1.071 76 Y CB 0.965 39.373 38.460 -0.086 0.000 1.301 76 Y HN 0.453 nan 8.280 nan 0.000 0.848 77 R N 1.259 121.844 120.500 0.142 0.000 2.535 77 R HA 0.250 4.591 4.340 0.001 0.000 0.274 77 R C -0.558 175.783 176.300 0.068 0.000 1.090 77 R CA -0.232 55.978 56.100 0.183 0.000 0.930 77 R CB 1.168 31.539 30.300 0.119 0.000 1.223 77 R HN 0.721 nan 8.270 nan 0.000 0.441 78 K N 1.486 121.933 120.400 0.078 0.000 3.529 78 K HA -0.209 4.111 4.320 0.001 0.000 0.313 78 K C 0.185 176.788 176.600 0.005 0.000 1.316 78 K CA 1.710 58.019 56.287 0.036 0.000 0.988 78 K CB -0.983 31.533 32.500 0.026 0.000 1.252 78 K HN 0.469 nan 8.250 nan 0.000 0.438 79 V N -3.554 116.338 119.914 -0.037 0.000 3.431 79 V HA 0.255 4.375 4.120 0.001 0.000 0.255 79 V C 0.715 176.743 176.094 -0.111 0.000 1.403 79 V CA 0.204 62.452 62.300 -0.085 0.000 1.101 79 V CB 0.467 32.166 31.823 -0.206 0.000 0.891 79 V HN 0.265 nan 8.190 nan 0.000 0.446 80 E N 1.886 121.991 120.200 -0.159 0.000 2.354 80 E HA 0.362 4.713 4.350 0.001 0.000 0.269 80 E C -0.494 176.003 176.600 -0.172 0.000 1.036 80 E CA -0.466 55.797 56.400 -0.229 0.000 0.876 80 E CB 0.997 30.415 29.700 -0.470 0.000 1.009 80 E HN 0.283 nan 8.360 nan 0.000 0.416 81 K N 5.282 125.605 120.400 -0.128 0.000 2.527 81 K HA 0.300 4.620 4.320 0.001 0.000 0.240 81 K C -1.264 175.284 176.600 -0.087 0.000 0.989 81 K CA -0.299 55.943 56.287 -0.076 0.000 0.985 81 K CB 0.249 32.735 32.500 -0.024 0.000 1.221 81 K HN 0.403 nan 8.250 nan 0.000 0.458 82 I N 2.348 122.856 120.570 -0.103 0.000 2.371 82 I HA 0.259 4.430 4.170 0.001 0.000 0.290 82 I C 0.225 176.318 176.117 -0.039 0.000 1.028 82 I CA -0.502 60.745 61.300 -0.087 0.000 1.345 82 I CB 1.494 39.433 38.000 -0.101 0.000 1.407 82 I HN 0.527 nan 8.210 nan 0.000 0.501 83 S N 6.861 122.545 115.700 -0.027 0.000 2.667 83 S HA 0.722 5.192 4.470 0.001 0.000 0.292 83 S C -0.706 173.884 174.600 -0.017 0.000 1.126 83 S CA -0.841 57.347 58.200 -0.020 0.000 0.881 83 S CB 1.754 64.943 63.200 -0.018 0.000 1.132 83 S HN 0.519 nan 8.310 nan 0.000 0.492 84 M N 2.942 122.528 119.600 -0.023 0.000 2.508 84 M HA 0.452 4.932 4.480 0.001 0.000 0.327 84 M C -1.194 175.084 176.300 -0.038 0.000 1.160 84 M CA -0.970 54.315 55.300 -0.025 0.000 0.980 84 M CB 1.415 33.998 32.600 -0.028 0.000 1.693 84 M HN 0.405 nan 8.290 nan 0.000 0.452 85 L N 1.291 122.492 121.223 -0.037 0.000 2.421 85 L HA 0.216 4.556 4.340 0.001 0.000 0.263 85 L C 0.613 177.438 176.870 -0.075 0.000 1.122 85 L CA 0.599 55.405 54.840 -0.057 0.000 0.804 85 L CB 0.571 42.606 42.059 -0.041 0.000 1.150 85 L HN 0.749 nan 8.230 nan 0.000 0.457 86 D N -0.439 119.897 120.400 -0.107 0.000 2.597 86 D HA 0.087 4.727 4.640 0.001 0.000 0.261 86 D C -0.039 176.185 176.300 -0.127 0.000 1.023 86 D CA 0.739 54.673 54.000 -0.110 0.000 0.927 86 D CB 0.766 41.486 40.800 -0.133 0.000 1.168 86 D HN 0.166 nan 8.370 nan 0.000 0.491 87 K N 0.295 120.596 120.400 -0.165 0.000 2.527 87 K HA 0.471 4.791 4.320 0.001 0.000 0.260 87 K C -1.375 175.078 176.600 -0.246 0.000 0.937 87 K CA -0.617 55.519 56.287 -0.252 0.000 0.826 87 K CB 2.153 34.450 32.500 -0.339 0.000 1.359 87 K HN 0.040 nan 8.250 nan 0.000 0.434 88 I N 2.756 123.135 120.570 -0.318 0.000 2.436 88 I HA 0.359 4.530 4.170 0.001 0.000 0.289 88 I C -1.149 174.829 176.117 -0.231 0.000 1.010 88 I CA -0.930 60.286 61.300 -0.140 0.000 1.098 88 I CB 1.345 39.311 38.000 -0.056 0.000 1.266 88 I HN 0.414 nan 8.210 nan 0.000 0.434 89 Y N 6.355 126.785 120.300 0.215 0.000 2.331 89 Y HA 0.584 5.134 4.550 0.001 0.000 0.334 89 Y C -0.230 175.891 175.900 0.368 0.000 0.960 89 Y CA -0.613 57.655 58.100 0.279 0.000 1.130 89 Y CB 1.602 40.225 38.460 0.272 0.000 1.164 89 Y HN 0.325 nan 8.280 nan 0.000 0.458 90 I N 2.964 123.794 120.570 0.432 0.000 2.493 90 I HA 0.209 4.379 4.170 0.001 0.000 0.298 90 I C 0.052 176.285 176.117 0.193 0.000 0.998 90 I CA -1.035 60.416 61.300 0.252 0.000 1.137 90 I CB 1.072 39.156 38.000 0.139 0.000 1.310 90 I HN 0.595 nan 8.210 nan 0.000 0.445 91 H N 8.245 127.155 119.070 -0.266 0.000 3.157 91 H HA 0.014 4.570 4.556 0.001 0.000 0.299 91 H C -1.583 173.674 175.328 -0.118 0.000 0.961 91 H CA -1.094 54.590 56.048 -0.606 0.000 1.428 91 H CB 1.121 30.387 29.762 -0.827 0.000 1.459 91 H HN 0.380 nan 8.280 nan 0.000 0.566 92 P HA -0.165 nan 4.420 nan 0.000 0.217 92 P C 0.567 178.000 177.300 0.222 0.000 1.148 92 P CA 1.376 64.561 63.100 0.141 0.000 0.828 92 P CB 0.255 32.010 31.700 0.092 0.000 0.783 93 R N -1.611 119.129 120.500 0.400 0.000 2.388 93 R HA 0.094 4.435 4.340 0.001 0.000 0.247 93 R C 0.531 176.862 176.300 0.051 0.000 0.931 93 R CA -0.633 55.560 56.100 0.156 0.000 1.082 93 R CB -0.658 29.680 30.300 0.063 0.000 1.135 93 R HN 0.207 nan 8.270 nan 0.000 0.525 94 Y N 2.429 122.737 120.300 0.013 0.000 2.810 94 Y HA -0.080 4.470 4.550 0.001 0.000 0.332 94 Y C -0.051 175.840 175.900 -0.015 0.000 1.243 94 Y CA -0.369 57.725 58.100 -0.010 0.000 1.537 94 Y CB 0.172 38.687 38.460 0.092 0.000 1.265 94 Y HN -0.099 nan 8.280 nan 0.000 0.572 95 N N 8.474 126.984 118.700 -0.317 0.000 2.800 95 N HA 0.077 4.818 4.740 0.001 0.000 0.240 95 N C -0.852 174.279 175.510 -0.633 0.000 1.096 95 N CA -0.683 52.053 53.050 -0.524 0.000 0.877 95 N CB -0.047 38.251 38.487 -0.315 0.000 1.138 95 N HN 0.797 nan 8.380 nan 0.000 0.509 96 W N 4.530 125.356 121.300 -0.790 0.000 1.564 96 W HA 0.223 4.884 4.660 0.001 0.000 0.448 96 W C 0.693 177.018 176.519 -0.323 0.000 0.601 96 W CA -0.522 56.489 57.345 -0.556 0.000 2.326 96 W CB -0.973 28.167 29.460 -0.533 0.000 1.355 96 W HN 0.518 nan 8.180 nan 0.000 0.382 97 E N 1.902 121.873 120.200 -0.381 0.000 2.169 97 E HA -0.344 4.007 4.350 0.001 0.000 0.202 97 E C 0.907 177.318 176.600 -0.315 0.000 1.016 97 E CA 2.262 58.486 56.400 -0.292 0.000 0.817 97 E CB -0.395 29.154 29.700 -0.252 0.000 0.736 97 E HN 0.398 nan 8.360 nan 0.000 0.462 98 N N -0.221 118.287 118.700 -0.320 0.000 2.116 98 N HA 0.097 4.838 4.740 0.001 0.000 0.230 98 N C 0.113 175.405 175.510 -0.363 0.000 1.326 98 N CA 0.055 52.873 53.050 -0.387 0.000 0.867 98 N CB 0.197 38.523 38.487 -0.268 0.000 1.174 98 N HN 0.218 nan 8.380 nan 0.000 0.506 99 L N 0.009 121.096 121.223 -0.227 0.000 3.865 99 L HA -0.220 4.121 4.340 0.001 0.000 0.408 99 L C -0.630 176.328 176.870 0.146 0.000 1.209 99 L CA 0.660 55.507 54.840 0.013 0.000 0.940 99 L CB -1.689 40.335 42.059 -0.059 0.000 1.971 99 L HN 0.273 nan 8.230 nan 0.000 0.899 100 D N 1.099 121.521 120.400 0.036 0.000 2.414 100 D HA 0.248 4.888 4.640 0.001 0.000 0.242 100 D C 0.966 177.314 176.300 0.081 0.000 1.129 100 D CA 0.326 54.354 54.000 0.047 0.000 0.885 100 D CB 0.486 41.258 40.800 -0.047 0.000 1.198 100 D HN 0.181 nan 8.370 nan 0.000 0.437 101 R N 1.748 122.259 120.500 0.017 0.000 3.336 101 R HA -0.196 4.144 4.340 0.001 0.000 0.260 101 R C -0.805 175.521 176.300 0.043 0.000 1.032 101 R CA 0.445 56.484 56.100 -0.100 0.000 0.693 101 R CB -1.342 28.710 30.300 -0.414 0.000 1.134 101 R HN 0.417 nan 8.270 nan 0.000 0.433 102 D N 1.241 121.713 120.400 0.120 0.000 2.608 102 D HA 0.254 4.894 4.640 0.001 0.000 0.224 102 D C -0.254 176.033 176.300 -0.021 0.000 1.123 102 D CA 0.164 54.216 54.000 0.087 0.000 1.030 102 D CB 0.107 41.073 40.800 0.276 0.000 1.093 102 D HN 0.352 nan 8.370 nan 0.000 0.497 103 I N 0.828 121.332 120.570 -0.109 0.000 2.686 103 I HA 0.645 4.815 4.170 0.001 0.000 0.295 103 I C -1.538 174.560 176.117 -0.032 0.000 1.114 103 I CA -0.736 60.543 61.300 -0.034 0.000 1.038 103 I CB 1.755 39.769 38.000 0.023 0.000 1.238 103 I HN 0.195 nan 8.210 nan 0.000 0.420 104 A N 7.544 130.432 122.820 0.113 0.000 2.486 104 A HA 0.724 5.045 4.320 0.001 0.000 0.300 104 A C -1.872 175.914 177.584 0.336 0.000 1.048 104 A CA -0.491 51.684 52.037 0.230 0.000 0.696 104 A CB 1.635 20.687 19.000 0.087 0.000 1.278 104 A HN 0.655 nan 8.150 nan 0.000 0.405 105 L N 2.654 124.159 121.223 0.470 0.000 2.280 105 L HA 0.460 4.800 4.340 0.001 0.000 0.287 105 L C -0.999 176.178 176.870 0.512 0.000 1.023 105 L CA -0.398 54.719 54.840 0.462 0.000 0.819 105 L CB 1.280 43.538 42.059 0.332 0.000 1.212 105 L HN 0.624 nan 8.230 nan 0.000 0.420 106 L N 4.924 126.383 121.223 0.393 0.000 2.262 106 L HA 0.405 4.746 4.340 0.001 0.000 0.288 106 L C 0.046 177.000 176.870 0.140 0.000 1.035 106 L CA -0.429 54.547 54.840 0.227 0.000 0.820 106 L CB 1.208 43.346 42.059 0.132 0.000 1.204 106 L HN 0.499 nan 8.230 nan 0.000 0.424 107 K N 4.951 125.312 120.400 -0.064 0.000 2.262 107 K HA 0.424 4.744 4.320 0.001 0.000 0.282 107 K C -0.345 176.066 176.600 -0.314 0.000 1.066 107 K CA -0.598 55.385 56.287 -0.507 0.000 0.901 107 K CB 0.663 32.655 32.500 -0.847 0.000 1.089 107 K HN 0.508 nan 8.250 nan 0.000 0.476 108 L N 4.406 125.464 121.223 -0.275 0.000 2.506 108 L HA -0.038 4.302 4.340 0.001 0.000 0.281 108 L C 1.825 178.591 176.870 -0.174 0.000 1.228 108 L CA -0.171 54.570 54.840 -0.164 0.000 0.850 108 L CB 0.307 42.294 42.059 -0.119 0.000 1.110 108 L HN 0.709 nan 8.230 nan 0.000 0.496 109 K N 1.389 121.722 120.400 -0.112 0.000 2.074 109 K HA -0.114 4.207 4.320 0.001 0.000 0.209 109 K C 0.718 177.264 176.600 -0.090 0.000 1.048 109 K CA 1.492 57.723 56.287 -0.093 0.000 0.926 109 K CB 0.011 32.474 32.500 -0.062 0.000 0.713 109 K HN 0.519 nan 8.250 nan 0.000 0.444 110 R N -0.392 120.060 120.500 -0.081 0.000 2.668 110 R HA 0.275 4.615 4.340 0.001 0.000 0.272 110 R C -2.839 173.425 176.300 -0.060 0.000 1.019 110 R CA -1.597 54.464 56.100 -0.065 0.000 0.894 110 R CB 1.759 32.034 30.300 -0.041 0.000 1.228 110 R HN -0.236 nan 8.270 nan 0.000 0.460 111 P HA 0.050 nan 4.420 nan 0.000 0.264 111 P C -0.741 176.550 177.300 -0.015 0.000 1.183 111 P CA 0.163 63.244 63.100 -0.032 0.000 0.763 111 P CB 0.325 32.015 31.700 -0.017 0.000 0.807 112 I N -1.392 119.174 120.570 -0.006 0.000 2.793 112 I HA 0.513 4.683 4.170 0.001 0.000 0.313 112 I C -0.037 176.088 176.117 0.015 0.000 0.998 112 I CA -1.010 60.292 61.300 0.005 0.000 1.140 112 I CB 1.609 39.615 38.000 0.009 0.000 1.327 112 I HN 0.142 nan 8.210 nan 0.000 0.491 113 E N 3.155 123.368 120.200 0.021 0.000 2.174 113 E HA 0.447 4.797 4.350 0.001 0.000 0.282 113 E C -1.012 175.612 176.600 0.041 0.000 0.992 113 E CA -0.707 55.710 56.400 0.029 0.000 0.803 113 E CB 1.606 31.323 29.700 0.029 0.000 1.090 113 E HN 0.457 nan 8.360 nan 0.000 0.396 114 L N 2.527 123.776 121.223 0.044 0.000 2.436 114 L HA 0.302 4.643 4.340 0.001 0.000 0.265 114 L C 0.536 177.456 176.870 0.085 0.000 1.168 114 L CA -0.027 54.850 54.840 0.062 0.000 0.815 114 L CB 0.728 42.816 42.059 0.049 0.000 1.109 114 L HN 0.600 nan 8.230 nan 0.000 0.462 115 S N -1.060 114.704 115.700 0.106 0.000 2.790 115 S HA 0.271 4.742 4.470 0.001 0.000 0.292 115 S C 0.072 174.681 174.600 0.015 0.000 1.197 115 S CA -0.807 57.446 58.200 0.089 0.000 0.851 115 S CB 1.216 64.503 63.200 0.144 0.000 1.217 115 S HN 0.528 nan 8.310 nan 0.000 0.526 116 D N -0.052 120.267 120.400 -0.134 0.000 2.271 116 D HA -0.024 4.617 4.640 0.001 0.000 0.207 116 D C 0.532 176.439 176.300 -0.656 0.000 0.983 116 D CA 1.697 55.404 54.000 -0.488 0.000 0.878 116 D CB -0.290 39.999 40.800 -0.851 0.000 0.920 116 D HN 0.623 nan 8.370 nan 0.000 0.479 117 Y N -1.237 119.057 120.300 -0.011 0.000 2.500 117 Y HA 0.396 4.947 4.550 0.001 0.000 0.246 117 Y C 0.416 176.317 175.900 0.002 0.000 1.146 117 Y CA -0.318 57.772 58.100 -0.016 0.000 1.230 117 Y CB 0.932 39.387 38.460 -0.008 0.000 1.214 117 Y HN -0.199 nan 8.280 nan 0.000 0.526 118 I N 0.655 121.314 120.570 0.149 0.000 2.476 118 I HA 0.297 4.468 4.170 0.001 0.000 0.281 118 I C -1.339 174.858 176.117 0.133 0.000 1.040 118 I CA -0.471 60.902 61.300 0.121 0.000 1.094 118 I CB 1.405 39.468 38.000 0.104 0.000 1.219 118 I HN 0.078 nan 8.210 nan 0.000 0.450 119 H N 7.365 126.456 119.070 0.034 0.000 3.042 119 H HA 0.411 4.968 4.556 0.001 0.000 0.345 119 H C -2.822 172.628 175.328 0.204 0.000 1.052 119 H CA -1.161 54.934 56.048 0.079 0.000 1.311 119 H CB 2.909 32.686 29.762 0.026 0.000 1.810 119 H HN 0.204 nan 8.280 nan 0.000 0.505 120 P HA 0.029 nan 4.420 nan 0.000 0.272 120 P C -0.500 177.036 177.300 0.393 0.000 1.230 120 P CA -0.183 63.023 63.100 0.177 0.000 0.788 120 P CB 1.620 33.344 31.700 0.039 0.000 0.949 121 V N 2.051 122.141 119.914 0.294 0.000 2.966 121 V HA 0.319 4.439 4.120 0.001 0.000 0.317 121 V C -0.164 175.882 176.094 -0.080 0.000 1.070 121 V CA -0.496 61.784 62.300 -0.033 0.000 1.008 121 V CB 1.478 32.935 31.823 -0.611 0.000 1.070 121 V HN 0.706 nan 8.190 nan 0.000 0.457 122 c N 4.583 123.047 118.600 -0.227 0.000 2.364 122 c HA 0.551 5.121 4.570 0.001 0.000 0.356 122 c C 0.127 174.201 174.090 -0.027 0.000 1.201 122 c CA -0.983 55.225 56.329 -0.202 0.000 2.227 122 c CB 0.335 42.519 42.510 -0.544 0.000 2.387 122 c HN 0.738 nan 8.230 nan 0.000 0.546 123 L N 4.196 125.481 121.223 0.103 0.000 2.334 123 L HA 0.395 4.735 4.340 0.001 0.000 0.277 123 L C -1.748 175.340 176.870 0.364 0.000 1.075 123 L CA -1.209 53.752 54.840 0.203 0.000 0.804 123 L CB 1.190 43.338 42.059 0.148 0.000 1.174 123 L HN 0.476 nan 8.230 nan 0.000 0.438 124 P HA 0.132 nan 4.420 nan 0.000 0.274 124 P C -1.598 175.820 177.300 0.196 0.000 1.231 124 P CA -0.447 62.782 63.100 0.215 0.000 0.790 124 P CB 1.097 32.812 31.700 0.024 0.000 0.951 125 D N 0.004 120.403 120.400 -0.003 0.000 2.442 125 D HA 0.195 4.836 4.640 0.001 0.000 0.254 125 D C 1.496 177.654 176.300 -0.236 0.000 1.069 125 D CA -0.933 53.097 54.000 0.051 0.000 1.017 125 D CB 0.903 41.728 40.800 0.042 0.000 1.172 125 D HN 0.235 nan 8.370 nan 0.000 0.561 126 K N -0.212 120.121 120.400 -0.112 0.000 2.059 126 K HA -0.344 3.976 4.320 0.001 0.000 0.212 126 K C 1.599 178.006 176.600 -0.322 0.000 1.050 126 K CA 1.509 57.647 56.287 -0.249 0.000 0.927 126 K CB -0.474 32.038 32.500 0.020 0.000 0.714 126 K HN 0.285 nan 8.250 nan 0.000 0.447 127 Q N 1.185 120.863 119.800 -0.204 0.000 2.167 127 Q HA 0.032 4.373 4.340 0.001 0.000 0.202 127 Q C 0.173 176.021 176.000 -0.254 0.000 0.970 127 Q CA 1.073 56.765 55.803 -0.185 0.000 0.855 127 Q CB -0.388 28.282 28.738 -0.112 0.000 0.911 127 Q HN 0.425 nan 8.270 nan 0.000 0.438 128 T N 0.697 115.039 114.554 -0.353 0.000 2.799 128 T HA 0.291 4.642 4.350 0.001 0.000 0.296 128 T C 0.866 175.303 174.700 -0.438 0.000 0.947 128 T CA 0.157 61.988 62.100 -0.450 0.000 1.141 128 T CB 0.454 68.859 68.868 -0.772 0.000 0.891 128 T HN 0.318 nan 8.240 nan 0.000 0.533 129 L N 1.058 122.231 121.223 -0.084 0.000 2.346 129 L HA -0.155 4.186 4.340 0.001 0.000 0.468 129 L C 0.563 177.290 176.870 -0.238 0.000 0.714 129 L CA 0.474 55.332 54.840 0.030 0.000 3.079 129 L CB -1.047 40.983 42.059 -0.048 0.000 0.758 129 L HN 0.545 nan 8.230 nan 0.000 0.731 130 L N 2.288 123.177 121.223 -0.558 0.000 2.451 130 L HA 0.127 4.467 4.340 0.001 0.000 0.272 130 L C -0.156 176.099 176.870 -1.024 0.000 1.258 130 L CA 0.680 55.114 54.840 -0.677 0.000 1.132 130 L CB -0.660 41.084 42.059 -0.525 0.000 1.361 130 L HN 0.183 nan 8.230 nan 0.000 0.438 131 H N 0.617 119.320 119.070 -0.611 0.000 2.894 131 H HA 0.500 5.057 4.556 0.001 0.000 0.367 131 H C -0.079 174.948 175.328 -0.502 0.000 1.144 131 H CA -0.754 54.871 56.048 -0.705 0.000 1.180 131 H CB 1.429 30.415 29.762 -1.294 0.000 1.758 131 H HN 0.524 nan 8.280 nan 0.000 0.541 132 A N 1.516 124.217 122.820 -0.198 0.000 2.540 132 A HA 0.411 4.732 4.320 0.001 0.000 0.239 132 A C 1.568 179.138 177.584 -0.023 0.000 1.061 132 A CA 1.061 53.027 52.037 -0.118 0.000 0.758 132 A CB -0.847 18.093 19.000 -0.101 0.000 0.991 132 A HN 1.295 nan 8.150 nan 0.000 0.502 133 G N 1.092 109.916 108.800 0.040 0.000 2.317 133 G HA2 -0.209 3.751 3.960 0.001 0.000 0.227 133 G HA3 -0.209 3.751 3.960 0.001 0.000 0.227 133 G C 0.118 175.181 174.900 0.272 0.000 1.042 133 G CA 0.171 45.354 45.100 0.138 0.000 0.623 133 G HN 0.741 nan 8.290 nan 0.000 0.509 134 F N 2.628 122.566 119.950 -0.021 0.000 2.578 134 F HA 0.498 5.026 4.527 0.001 0.000 0.376 134 F C 1.157 176.940 175.800 -0.029 0.000 1.085 134 F CA -0.274 57.711 58.000 -0.025 0.000 1.260 134 F CB 0.719 39.708 39.000 -0.019 0.000 1.095 134 F HN 0.034 nan 8.300 nan 0.000 0.573 135 K N 1.443 121.902 120.400 0.099 0.000 2.110 135 K HA 0.658 4.978 4.320 0.001 0.000 0.263 135 K C 0.348 176.927 176.600 -0.036 0.000 0.975 135 K CA -0.522 55.787 56.287 0.037 0.000 0.895 135 K CB 1.504 34.010 32.500 0.010 0.000 1.060 135 K HN 0.827 nan 8.250 nan 0.000 0.448 136 G N 1.095 109.796 108.800 -0.165 0.000 2.685 136 G HA2 0.513 4.474 3.960 0.001 0.000 0.298 136 G HA3 0.513 4.474 3.960 0.001 0.000 0.298 136 G C -1.437 173.066 174.900 -0.660 0.000 1.277 136 G CA -0.620 44.088 45.100 -0.654 0.000 0.986 136 G HN 0.519 nan 8.290 nan 0.000 0.487 137 R N -0.992 119.103 120.500 -0.675 0.000 2.637 137 R HA 0.645 4.986 4.340 0.001 0.000 0.291 137 R C -1.098 175.022 176.300 -0.301 0.000 0.963 137 R CA -0.586 55.320 56.100 -0.323 0.000 0.901 137 R CB 1.958 32.205 30.300 -0.088 0.000 1.160 137 R HN 0.621 nan 8.270 nan 0.000 0.457 138 V N 0.268 120.119 119.914 -0.105 0.000 2.525 138 V HA 0.606 4.726 4.120 0.001 0.000 0.299 138 V C -0.608 175.480 176.094 -0.010 0.000 1.034 138 V CA -0.688 61.625 62.300 0.022 0.000 0.863 138 V CB 1.487 33.426 31.823 0.194 0.000 0.999 138 V HN 0.888 nan 8.190 nan 0.000 0.423 139 T N 1.466 116.001 114.554 -0.030 0.000 2.856 139 T HA 0.981 5.331 4.350 0.001 0.000 0.283 139 T C 0.204 174.811 174.700 -0.156 0.000 1.008 139 T CA -0.089 61.928 62.100 -0.138 0.000 0.997 139 T CB 1.690 70.439 68.868 -0.199 0.000 0.992 139 T HN 1.683 nan 8.240 nan 0.000 0.454 140 G N 0.415 109.039 108.800 -0.294 0.000 2.606 140 G HA2 0.545 4.505 3.960 0.001 0.000 0.300 140 G HA3 0.545 4.505 3.960 0.001 0.000 0.300 140 G C -2.184 172.474 174.900 -0.403 0.000 1.360 140 G CA -0.882 44.070 45.100 -0.245 0.000 0.783 140 G HN 0.640 nan 8.290 nan 0.000 0.484 141 W N 1.360 122.652 121.300 -0.013 0.000 2.533 141 W HA 0.522 5.183 4.660 0.001 0.000 0.291 141 W C 0.704 177.211 176.519 -0.019 0.000 1.013 141 W CA 0.041 57.372 57.345 -0.023 0.000 1.436 141 W CB 0.790 30.225 29.460 -0.042 0.000 1.291 141 W HN 1.550 nan 8.180 nan 0.000 0.396 142 G N 3.684 112.580 108.800 0.159 0.000 2.575 142 G HA2 -0.283 3.678 3.960 0.001 0.000 0.267 142 G HA3 -0.283 3.678 3.960 0.001 0.000 0.267 142 G C 0.240 175.189 174.900 0.081 0.000 1.264 142 G CA 0.390 45.551 45.100 0.102 0.000 0.935 142 G HN 0.584 nan 8.290 nan 0.000 0.568 143 N N -1.286 117.450 118.700 0.061 0.000 6.627 143 N HA -0.222 4.519 4.740 0.001 0.000 0.413 143 N C 0.770 176.312 175.510 0.053 0.000 0.988 143 N CA 1.356 54.440 53.050 0.057 0.000 1.716 143 N CB -0.393 38.139 38.487 0.076 0.000 0.767 143 N HN 1.857 nan 8.380 nan 0.000 0.427 144 R N 0.624 121.157 120.500 0.054 0.000 3.525 144 R HA -0.254 4.086 4.340 0.001 0.000 0.276 144 R C 0.018 176.343 176.300 0.041 0.000 1.116 144 R CA 2.228 58.358 56.100 0.050 0.000 0.745 144 R CB -1.359 28.971 30.300 0.050 0.000 1.185 144 R HN 0.668 nan 8.270 nan 0.000 0.454 145 R N -1.344 119.175 120.500 0.032 0.000 2.521 145 R HA 0.189 4.530 4.340 0.001 0.000 0.436 145 R C -1.174 175.130 176.300 0.006 0.000 0.917 145 R CA -0.792 55.322 56.100 0.024 0.000 1.080 145 R CB 0.234 30.549 30.300 0.025 0.000 1.530 145 R HN -0.005 nan 8.270 nan 0.000 0.596 146 E N 1.707 121.906 120.200 -0.002 0.000 2.299 146 E HA 0.285 4.636 4.350 0.001 0.000 0.272 146 E C -0.415 176.166 176.600 -0.031 0.000 1.043 146 E CA 0.514 56.891 56.400 -0.039 0.000 0.895 146 E CB 1.541 31.214 29.700 -0.046 0.000 1.011 146 E HN 0.254 nan 8.360 nan 0.000 0.432 147 T N 2.371 116.888 114.554 -0.062 0.000 2.977 147 T HA 0.129 4.479 4.350 0.001 0.000 0.345 147 T C -1.488 173.202 174.700 -0.017 0.000 1.562 147 T CA -0.685 61.417 62.100 0.002 0.000 1.090 147 T CB 0.330 69.226 68.868 0.048 0.000 1.383 147 T HN 0.525 nan 8.240 nan 0.000 0.484 148 W N 4.023 125.330 121.300 0.012 0.000 1.992 148 W HA 0.324 4.984 4.660 0.001 0.000 0.449 148 W C 1.136 177.661 176.519 0.011 0.000 0.617 148 W CA 0.483 57.834 57.345 0.010 0.000 2.341 148 W CB -0.533 28.931 29.460 0.008 0.000 1.156 148 W HN 1.094 nan 8.180 nan 0.000 0.538 149 E N -0.904 119.311 120.200 0.025 0.000 2.963 149 E HA -0.168 4.183 4.350 0.001 0.000 0.157 149 E C -0.741 175.874 176.600 0.024 0.000 0.597 149 E CA 0.388 56.801 56.400 0.023 0.000 2.671 149 E CB -0.842 28.871 29.700 0.021 0.000 2.615 149 E HN -0.128 nan 8.360 nan 0.000 0.738 150 V N 2.930 122.861 119.914 0.029 0.000 5.181 150 V HA 0.138 4.259 4.120 0.001 0.000 0.278 150 V C -1.798 174.321 176.094 0.041 0.000 1.005 150 V CA -0.565 61.755 62.300 0.033 0.000 1.576 150 V CB 0.960 32.798 31.823 0.026 0.000 0.383 150 V HN 0.203 nan 8.190 nan 0.000 0.453 151 Q N 4.907 124.737 119.800 0.051 0.000 2.274 151 Q HA 0.247 4.587 4.340 0.001 0.000 0.280 151 Q C -2.276 173.781 176.000 0.095 0.000 1.047 151 Q CA -1.499 54.344 55.803 0.068 0.000 0.907 151 Q CB 0.734 29.512 28.738 0.067 0.000 1.171 151 Q HN 0.496 nan 8.270 nan 0.000 0.381 152 P HA -0.062 nan 4.420 nan 0.000 0.235 152 P C 0.012 177.506 177.300 0.323 0.000 1.080 152 P CA 0.705 63.888 63.100 0.137 0.000 1.096 152 P CB 0.318 32.075 31.700 0.095 0.000 1.085 153 S N 0.958 116.799 115.700 0.235 0.000 2.384 153 S HA 0.046 4.517 4.470 0.001 0.000 0.217 153 S C 0.858 175.702 174.600 0.407 0.000 1.041 153 S CA 0.224 58.589 58.200 0.275 0.000 0.948 153 S CB 0.156 63.449 63.200 0.155 0.000 0.872 153 S HN 0.170 nan 8.310 nan 0.000 0.512 154 V N 3.352 123.397 119.914 0.220 0.000 2.567 154 V HA 0.309 4.430 4.120 0.001 0.000 0.289 154 V C -0.034 176.001 176.094 -0.100 0.000 1.049 154 V CA -0.804 61.592 62.300 0.161 0.000 0.969 154 V CB 1.130 33.013 31.823 0.100 0.000 0.995 154 V HN 0.293 nan 8.190 nan 0.000 0.471 155 L N 5.179 126.188 121.223 -0.357 0.000 2.540 155 L HA 0.136 4.476 4.340 0.001 0.000 0.276 155 L C 0.330 176.883 176.870 -0.529 0.000 1.212 155 L CA 1.012 55.260 54.840 -0.987 0.000 0.893 155 L CB 0.083 41.376 42.059 -1.278 0.000 1.138 155 L HN 0.723 nan 8.230 nan 0.000 0.491 156 Q N 3.190 122.695 119.800 -0.492 0.000 2.306 156 Q HA 0.676 5.017 4.340 0.001 0.000 0.269 156 Q C -1.423 174.446 176.000 -0.219 0.000 1.053 156 Q CA -0.939 54.711 55.803 -0.254 0.000 0.879 156 Q CB 2.705 31.338 28.738 -0.175 0.000 1.344 156 Q HN 0.507 nan 8.270 nan 0.000 0.464 157 V N 0.519 120.359 119.914 -0.124 0.000 2.709 157 V HA 0.737 4.858 4.120 0.001 0.000 0.308 157 V C -1.590 174.481 176.094 -0.038 0.000 1.062 157 V CA -0.565 61.680 62.300 -0.092 0.000 0.901 157 V CB 1.982 33.751 31.823 -0.090 0.000 1.003 157 V HN 0.547 nan 8.190 nan 0.000 0.425 158 V N 6.900 126.805 119.914 -0.014 0.000 2.851 158 V HA 0.670 4.790 4.120 0.001 0.000 0.307 158 V C -1.260 174.857 176.094 0.038 0.000 1.129 158 V CA -0.607 61.713 62.300 0.034 0.000 0.932 158 V CB 2.549 34.410 31.823 0.063 0.000 1.024 158 V HN 0.991 nan 8.190 nan 0.000 0.426 159 N N 5.757 124.497 118.700 0.068 0.000 2.399 159 N HA 0.784 5.524 4.740 0.001 0.000 0.295 159 N C -1.369 174.203 175.510 0.104 0.000 1.048 159 N CA -0.269 52.807 53.050 0.043 0.000 0.886 159 N CB 2.089 40.602 38.487 0.042 0.000 1.185 159 N HN 0.609 nan 8.380 nan 0.000 0.487 160 L N -0.013 121.228 121.223 0.029 0.000 2.434 160 L HA 0.663 5.004 4.340 0.001 0.000 0.260 160 L C -2.745 174.092 176.870 -0.055 0.000 0.983 160 L CA -1.994 52.802 54.840 -0.074 0.000 0.820 160 L CB 2.148 44.192 42.059 -0.025 0.000 1.361 160 L HN 0.302 nan 8.230 nan 0.000 0.410 161 P HA 0.263 nan 4.420 nan 0.000 0.278 161 P C -0.841 176.437 177.300 -0.037 0.000 1.238 161 P CA -0.280 62.771 63.100 -0.081 0.000 0.794 161 P CB 1.052 32.672 31.700 -0.133 0.000 0.955 162 L N 2.047 123.264 121.223 -0.009 0.000 2.397 162 L HA 0.267 4.608 4.340 0.001 0.000 0.271 162 L C 0.558 177.352 176.870 -0.127 0.000 1.148 162 L CA -0.564 54.212 54.840 -0.107 0.000 0.825 162 L CB 0.584 42.526 42.059 -0.195 0.000 1.117 162 L HN 0.133 nan 8.230 nan 0.000 0.456 163 V N 1.797 121.602 119.914 -0.181 0.000 2.630 163 V HA 0.199 4.319 4.120 0.001 0.000 0.305 163 V C -0.157 175.808 176.094 -0.216 0.000 1.046 163 V CA -0.909 61.244 62.300 -0.246 0.000 0.934 163 V CB 1.933 33.460 31.823 -0.493 0.000 1.003 163 V HN 0.683 nan 8.190 nan 0.000 0.451 164 E N 2.215 122.306 120.200 -0.183 0.000 2.415 164 E HA 0.073 4.423 4.350 0.001 0.000 0.263 164 E C 1.122 177.646 176.600 -0.125 0.000 0.995 164 E CA 0.097 56.418 56.400 -0.131 0.000 0.915 164 E CB 0.363 30.005 29.700 -0.097 0.000 0.951 164 E HN 0.530 nan 8.360 nan 0.000 0.449 165 R N 4.651 125.106 120.500 -0.076 0.000 2.113 165 R HA -0.172 4.169 4.340 0.001 0.000 0.244 165 R C -0.870 175.419 176.300 -0.018 0.000 1.142 165 R CA 1.839 57.920 56.100 -0.032 0.000 0.953 165 R CB -0.911 29.390 30.300 0.001 0.000 0.860 165 R HN 0.452 nan 8.270 nan 0.000 0.438 166 P HA -0.091 nan 4.420 nan 0.000 0.218 166 P C 1.288 178.582 177.300 -0.011 0.000 1.149 166 P CA 0.890 63.987 63.100 -0.005 0.000 0.817 166 P CB 0.046 31.742 31.700 -0.008 0.000 0.785 167 V N -0.547 119.331 119.914 -0.061 0.000 2.307 167 V HA -0.265 3.856 4.120 0.001 0.000 0.245 167 V C 2.543 178.574 176.094 -0.105 0.000 1.045 167 V CA 1.965 64.206 62.300 -0.098 0.000 1.024 167 V CB -1.451 30.258 31.823 -0.190 0.000 0.651 167 V HN 0.200 nan 8.190 nan 0.000 0.449 168 c N -0.305 118.210 118.600 -0.142 0.000 2.413 168 c HA -0.163 4.407 4.570 0.001 0.000 0.276 168 c C 2.770 176.996 174.090 0.225 0.000 1.236 168 c CA 0.965 57.289 56.329 -0.007 0.000 1.735 168 c CB -0.974 41.520 42.510 -0.028 0.000 2.031 168 c HN 0.520 nan 8.230 nan 0.000 0.474 169 K N 0.966 121.453 120.400 0.144 0.000 2.026 169 K HA -0.128 4.193 4.320 0.001 0.000 0.208 169 K C 2.189 178.861 176.600 0.121 0.000 1.048 169 K CA 1.670 58.039 56.287 0.136 0.000 0.929 169 K CB -0.370 32.179 32.500 0.083 0.000 0.713 169 K HN 0.481 nan 8.250 nan 0.000 0.439 170 A N 1.257 124.135 122.820 0.097 0.000 2.121 170 A HA -0.105 4.215 4.320 0.001 0.000 0.218 170 A C 1.960 179.621 177.584 0.129 0.000 1.154 170 A CA 1.702 53.794 52.037 0.092 0.000 0.679 170 A CB -0.393 18.649 19.000 0.070 0.000 0.795 170 A HN 0.390 nan 8.150 nan 0.000 0.458 171 S N -2.083 113.731 115.700 0.190 0.000 2.603 171 S HA 0.168 4.638 4.470 0.001 0.000 0.220 171 S C 0.618 175.344 174.600 0.211 0.000 0.967 171 S CA 0.713 59.059 58.200 0.245 0.000 0.920 171 S CB -0.325 63.125 63.200 0.416 0.000 0.773 171 S HN 0.446 nan 8.310 nan 0.000 0.529 172 T N 0.184 114.841 114.554 0.171 0.000 2.868 172 T HA 0.456 4.807 4.350 0.001 0.000 0.306 172 T C 0.013 174.757 174.700 0.074 0.000 1.224 172 T CA -0.865 61.314 62.100 0.133 0.000 1.012 172 T CB 1.516 70.475 68.868 0.153 0.000 1.221 172 T HN 0.136 nan 8.240 nan 0.000 0.499 173 R N 1.435 121.960 120.500 0.041 0.000 2.297 173 R HA 0.233 4.573 4.340 0.001 0.000 0.197 173 R C 0.477 176.762 176.300 -0.025 0.000 0.943 173 R CA -0.009 56.096 56.100 0.008 0.000 1.038 173 R CB 0.066 30.363 30.300 -0.004 0.000 0.957 173 R HN 0.445 nan 8.270 nan 0.000 0.484 174 I N 2.492 123.039 120.570 -0.038 0.000 2.556 174 I HA 0.022 4.192 4.170 0.001 0.000 0.284 174 I C 0.856 176.946 176.117 -0.045 0.000 1.114 174 I CA -0.210 61.025 61.300 -0.109 0.000 1.418 174 I CB 0.300 38.155 38.000 -0.242 0.000 1.394 174 I HN 0.029 nan 8.210 nan 0.000 0.552 175 R N 7.748 128.209 120.500 -0.064 0.000 2.351 175 R HA 0.302 4.643 4.340 0.001 0.000 0.318 175 R C -0.309 175.992 176.300 0.001 0.000 1.055 175 R CA -0.322 55.762 56.100 -0.027 0.000 0.968 175 R CB 0.201 30.473 30.300 -0.046 0.000 0.974 175 R HN 0.709 nan 8.270 nan 0.000 0.439 176 I N 1.279 121.880 120.570 0.052 0.000 2.677 176 I HA 0.501 4.671 4.170 0.001 0.000 0.305 176 I C 0.048 176.216 176.117 0.086 0.000 0.988 176 I CA -0.652 60.715 61.300 0.110 0.000 1.260 176 I CB 1.972 40.078 38.000 0.176 0.000 1.410 176 I HN 0.654 nan 8.210 nan 0.000 0.523 177 T N -0.581 114.033 114.554 0.101 0.000 2.883 177 T HA 0.364 4.715 4.350 0.001 0.000 0.284 177 T C 0.389 175.132 174.700 0.072 0.000 1.041 177 T CA -0.543 61.593 62.100 0.060 0.000 1.007 177 T CB 1.468 70.351 68.868 0.026 0.000 1.220 177 T HN 0.619 nan 8.240 nan 0.000 0.552 178 D N 0.335 120.753 120.400 0.029 0.000 2.348 178 D HA 0.021 4.661 4.640 0.001 0.000 0.216 178 D C 0.910 177.210 176.300 -0.000 0.000 0.970 178 D CA 0.521 54.527 54.000 0.010 0.000 0.889 178 D CB -0.137 40.641 40.800 -0.036 0.000 0.912 178 D HN 0.418 nan 8.370 nan 0.000 0.524 179 N N 0.118 118.834 118.700 0.027 0.000 2.362 179 N HA 0.087 4.828 4.740 0.001 0.000 0.204 179 N C 0.134 175.737 175.510 0.156 0.000 1.166 179 N CA 0.244 53.327 53.050 0.054 0.000 0.831 179 N CB 0.336 38.823 38.487 -0.000 0.000 1.008 179 N HN 0.329 nan 8.380 nan 0.000 0.472 180 M N -0.320 119.397 119.600 0.196 0.000 2.664 180 M HA 0.555 5.035 4.480 0.001 0.000 0.279 180 M C -1.246 175.199 176.300 0.242 0.000 1.275 180 M CA -1.119 54.280 55.300 0.165 0.000 0.829 180 M CB 2.512 35.243 32.600 0.218 0.000 1.727 180 M HN -0.097 nan 8.290 nan 0.000 0.459 181 F N -0.298 119.709 119.950 0.095 0.000 2.713 181 F HA 0.855 5.383 4.527 0.001 0.000 0.311 181 F C -1.400 174.239 175.800 -0.269 0.000 1.141 181 F CA -1.621 56.343 58.000 -0.060 0.000 0.939 181 F CB 0.719 39.659 39.000 -0.100 0.000 1.325 181 F HN 0.998 nan 8.300 nan 0.000 0.453 182 c N 1.632 120.116 118.600 -0.193 0.000 2.779 182 c HA 1.040 5.610 4.570 0.001 0.000 0.314 182 c C -0.635 173.369 174.090 -0.145 0.000 1.231 182 c CA -0.023 55.988 56.329 -0.530 0.000 1.652 182 c CB 0.843 42.646 42.510 -1.179 0.000 2.198 182 c HN 1.736 nan 8.230 nan 0.000 0.483 183 A N 1.386 124.186 122.820 -0.034 0.000 2.486 183 A HA 0.733 5.053 4.320 0.001 0.000 0.300 183 A C -1.491 176.178 177.584 0.141 0.000 1.048 183 A CA -0.465 51.582 52.037 0.017 0.000 0.696 183 A CB 0.631 19.597 19.000 -0.057 0.000 1.278 183 A HN 0.908 nan 8.150 nan 0.000 0.405 184 Y N 1.470 121.869 120.300 0.166 0.000 2.425 184 Y HA 0.154 4.704 4.550 0.001 0.000 0.331 184 Y C 1.473 177.470 175.900 0.162 0.000 1.157 184 Y CA 0.398 58.587 58.100 0.149 0.000 1.372 184 Y CB 0.827 39.332 38.460 0.076 0.000 1.253 184 Y HN 0.697 nan 8.280 nan 0.000 0.536 185 K N 2.399 123.018 120.400 0.365 0.000 2.589 185 K HA -0.039 4.282 4.320 0.001 0.000 0.192 185 K C -0.078 176.629 176.600 0.178 0.000 1.029 185 K CA 0.479 56.953 56.287 0.312 0.000 1.031 185 K CB 0.034 32.693 32.500 0.265 0.000 0.821 185 K HN 0.523 nan 8.250 nan 0.000 0.502 186 K N 0.622 120.990 120.400 -0.053 0.000 1.855 186 K HA 0.005 4.325 4.320 0.001 0.000 0.481 186 K C -1.609 174.944 176.600 -0.079 0.000 1.819 186 K CA -0.088 56.146 56.287 -0.089 0.000 0.907 186 K CB -0.269 32.227 32.500 -0.006 0.000 1.730 186 K HN -0.072 nan 8.250 nan 0.000 0.362 187 R N 1.350 121.781 120.500 -0.116 0.000 3.436 187 R HA 0.320 4.660 4.340 0.001 0.000 0.247 187 R C 0.431 176.688 176.300 -0.071 0.000 1.434 187 R CA 0.543 56.603 56.100 -0.066 0.000 1.543 187 R CB 0.857 31.126 30.300 -0.051 0.000 1.289 187 R HN 0.553 nan 8.270 nan 0.000 0.664 188 G N 1.651 110.446 108.800 -0.008 0.000 5.542 188 G HA2 -0.039 3.922 3.960 0.001 0.000 0.207 188 G HA3 -0.039 3.922 3.960 0.001 0.000 0.207 188 G C -0.975 174.070 174.900 0.241 0.000 0.764 188 G CA -0.663 44.500 45.100 0.105 0.000 0.692 188 G HN 0.525 nan 8.290 nan 0.000 0.330 189 D N 0.127 120.617 120.400 0.150 0.000 2.302 189 D HA 0.494 5.135 4.640 0.001 0.000 0.248 189 D C 0.997 177.364 176.300 0.112 0.000 1.094 189 D CA -0.326 53.755 54.000 0.136 0.000 0.897 189 D CB 1.928 42.777 40.800 0.082 0.000 1.200 189 D HN 0.051 nan 8.370 nan 0.000 0.429 190 A N 1.908 124.801 122.820 0.121 0.000 2.543 190 A HA 0.122 4.442 4.320 0.001 0.000 0.258 190 A C 1.024 178.656 177.584 0.080 0.000 1.391 190 A CA -0.636 51.468 52.037 0.113 0.000 1.066 190 A CB -1.125 17.977 19.000 0.169 0.000 0.972 190 A HN 0.754 nan 8.150 nan 0.000 0.560 191 c N -0.425 118.212 118.600 0.062 0.000 2.511 191 c HA 0.057 4.628 4.570 0.001 0.000 0.277 191 c C 1.621 175.738 174.090 0.046 0.000 1.451 191 c CA 0.750 57.109 56.329 0.050 0.000 1.735 191 c CB -1.408 41.127 42.510 0.042 0.000 1.704 191 c HN 0.752 nan 8.230 nan 0.000 0.571 192 E N 0.088 120.313 120.200 0.042 0.000 2.511 192 E HA 0.191 4.541 4.350 0.001 0.000 0.209 192 E C 1.058 177.671 176.600 0.023 0.000 0.986 192 E CA 0.007 56.424 56.400 0.028 0.000 0.974 192 E CB 0.072 29.774 29.700 0.004 0.000 1.030 192 E HN 0.442 nan 8.360 nan 0.000 0.490 193 G N 2.045 110.871 108.800 0.043 0.000 2.338 193 G HA2 0.272 4.233 3.960 0.001 0.000 0.295 193 G HA3 0.272 4.233 3.960 0.001 0.000 0.295 193 G C -0.598 174.353 174.900 0.085 0.000 1.132 193 G CA -0.717 44.416 45.100 0.056 0.000 0.922 193 G HN 0.011 nan 8.290 nan 0.000 0.427 194 D N 1.519 121.979 120.400 0.099 0.000 2.443 194 D HA 0.212 4.853 4.640 0.001 0.000 0.239 194 D C 0.723 177.094 176.300 0.119 0.000 1.136 194 D CA -0.344 53.728 54.000 0.119 0.000 0.879 194 D CB 1.064 41.961 40.800 0.162 0.000 1.195 194 D HN 0.190 nan 8.370 nan 0.000 0.443 195 S N 0.993 116.763 115.700 0.116 0.000 2.563 195 S HA 0.384 4.854 4.470 0.001 0.000 0.284 195 S C 1.683 176.336 174.600 0.087 0.000 1.331 195 S CA 0.477 58.766 58.200 0.147 0.000 1.047 195 S CB -0.150 63.188 63.200 0.230 0.000 0.859 195 S HN 1.103 nan 8.310 nan 0.000 0.514 196 G N 2.941 111.783 108.800 0.070 0.000 2.257 196 G HA2 -0.229 3.731 3.960 0.001 0.000 0.267 196 G HA3 -0.229 3.731 3.960 0.001 0.000 0.267 196 G C 0.654 175.611 174.900 0.096 0.000 0.984 196 G CA 0.442 45.554 45.100 0.021 0.000 0.626 196 G HN 1.297 nan 8.290 nan 0.000 0.540 197 G N 0.821 109.700 108.800 0.133 0.000 2.699 197 G HA2 0.501 4.462 3.960 0.001 0.000 0.246 197 G HA3 0.501 4.462 3.960 0.001 0.000 0.246 197 G C -1.836 173.186 174.900 0.202 0.000 1.219 197 G CA 0.067 45.268 45.100 0.169 0.000 0.866 197 G HN 0.427 nan 8.290 nan 0.000 0.572 198 P HA 0.338 nan 4.420 nan 0.000 0.290 198 P C -1.435 176.011 177.300 0.244 0.000 1.275 198 P CA -0.611 62.609 63.100 0.200 0.000 0.841 198 P CB 1.551 33.322 31.700 0.119 0.000 1.042 199 F N 4.389 124.395 119.950 0.094 0.000 2.402 199 F HA 0.414 4.941 4.527 0.001 0.000 0.355 199 F C -0.604 175.212 175.800 0.027 0.000 1.123 199 F CA -0.754 57.269 58.000 0.037 0.000 1.021 199 F CB 0.973 39.912 39.000 -0.102 0.000 1.160 199 F HN 0.160 nan 8.300 nan 0.000 0.451 200 V N 4.998 124.814 119.914 -0.163 0.000 2.581 200 V HA 0.684 4.804 4.120 0.001 0.000 0.303 200 V C -0.631 175.461 176.094 -0.003 0.000 1.041 200 V CA -0.813 61.464 62.300 -0.038 0.000 0.907 200 V CB 1.791 33.602 31.823 -0.020 0.000 0.994 200 V HN 0.854 nan 8.190 nan 0.000 0.442 201 M N 3.521 123.183 119.600 0.103 0.000 2.457 201 M HA 0.535 5.016 4.480 0.001 0.000 0.300 201 M C -0.775 175.459 176.300 -0.110 0.000 1.141 201 M CA -0.596 54.699 55.300 -0.010 0.000 0.901 201 M CB 2.755 35.339 32.600 -0.027 0.000 1.687 201 M HN 0.776 nan 8.290 nan 0.000 0.449 202 K N 1.307 121.400 120.400 -0.513 0.000 2.253 202 K HA 0.358 4.678 4.320 0.001 0.000 0.277 202 K C 0.140 176.521 176.600 -0.365 0.000 1.053 202 K CA -0.129 55.692 56.287 -0.777 0.000 0.892 202 K CB 1.505 33.099 32.500 -1.510 0.000 1.102 202 K HN 0.748 nan 8.250 nan 0.000 0.469 203 S N 3.662 119.269 115.700 -0.154 0.000 2.163 203 S HA -0.124 4.346 4.470 0.001 0.000 0.151 203 S C 0.608 175.136 174.600 -0.120 0.000 1.382 203 S CA 1.103 59.244 58.200 -0.099 0.000 2.383 203 S CB -0.348 62.858 63.200 0.011 0.000 0.325 203 S HN 1.045 nan 8.310 nan 0.000 0.349 204 N N 0.706 119.410 118.700 0.007 0.000 2.498 204 N HA -0.395 4.345 4.740 0.001 0.000 0.240 204 N C 0.221 175.741 175.510 0.018 0.000 1.263 204 N CA 1.162 54.229 53.050 0.029 0.000 0.758 204 N CB -1.630 36.900 38.487 0.072 0.000 1.173 204 N HN 0.639 nan 8.380 nan 0.000 0.575 205 N N -0.737 117.952 118.700 -0.019 0.000 2.815 205 N HA -0.205 4.536 4.740 0.001 0.000 0.247 205 N C -0.832 174.642 175.510 -0.059 0.000 1.030 205 N CA 1.647 54.668 53.050 -0.049 0.000 0.881 205 N CB -0.627 37.852 38.487 -0.014 0.000 1.134 205 N HN 0.614 nan 8.380 nan 0.000 0.582 206 R N -0.910 119.574 120.500 -0.027 0.000 2.500 206 R HA 0.340 4.680 4.340 0.001 0.000 0.277 206 R C -0.387 175.826 176.300 -0.145 0.000 1.026 206 R CA -0.487 55.584 56.100 -0.047 0.000 1.058 206 R CB 0.540 30.766 30.300 -0.123 0.000 1.078 206 R HN 0.118 nan 8.270 nan 0.000 0.509 207 W N 1.565 122.792 121.300 -0.122 0.000 2.315 207 W HA 0.261 4.921 4.660 0.001 0.000 0.316 207 W C -0.488 175.778 176.519 -0.422 0.000 1.211 207 W CA 0.108 57.338 57.345 -0.192 0.000 1.201 207 W CB 0.601 29.911 29.460 -0.250 0.000 1.184 207 W HN 0.395 nan 8.180 nan 0.000 0.544 208 Y N 1.237 121.532 120.300 -0.009 0.000 2.425 208 Y HA 0.212 4.762 4.550 0.001 0.000 0.344 208 Y C 0.051 175.911 175.900 -0.067 0.000 0.969 208 Y CA -1.384 56.682 58.100 -0.057 0.000 1.052 208 Y CB 1.907 40.342 38.460 -0.042 0.000 1.215 208 Y HN 0.299 nan 8.280 nan 0.000 0.451 209 Q N 3.284 123.119 119.800 0.059 0.000 2.307 209 Q HA 0.211 4.551 4.340 0.001 0.000 0.259 209 Q C 0.029 176.137 176.000 0.179 0.000 0.998 209 Q CA -0.248 55.593 55.803 0.063 0.000 0.923 209 Q CB 0.636 29.388 28.738 0.023 0.000 1.196 209 Q HN 0.752 nan 8.270 nan 0.000 0.416 210 M N 2.022 121.766 119.600 0.241 0.000 2.534 210 M HA 0.298 4.778 4.480 0.001 0.000 0.263 210 M C 0.701 177.179 176.300 0.298 0.000 1.152 210 M CA 0.547 55.983 55.300 0.227 0.000 1.145 210 M CB 0.290 32.985 32.600 0.160 0.000 1.333 210 M HN 0.602 nan 8.290 nan 0.000 0.477 211 G N 0.247 109.266 108.800 0.366 0.000 2.766 211 G HA2 0.744 4.705 3.960 0.001 0.000 0.288 211 G HA3 0.744 4.705 3.960 0.001 0.000 0.288 211 G C -1.465 173.596 174.900 0.268 0.000 1.408 211 G CA -0.599 44.658 45.100 0.262 0.000 0.852 211 G HN 0.121 nan 8.290 nan 0.000 0.487 212 I N 0.599 121.304 120.570 0.226 0.000 2.466 212 I HA 0.250 4.421 4.170 0.001 0.000 0.289 212 I C -0.046 176.197 176.117 0.210 0.000 1.026 212 I CA -1.006 60.424 61.300 0.218 0.000 1.078 212 I CB 2.312 40.401 38.000 0.149 0.000 1.249 212 I HN 0.113 nan 8.210 nan 0.000 0.429 213 V N 5.343 125.389 119.914 0.219 0.000 2.475 213 V HA -0.076 4.044 4.120 0.001 0.000 0.292 213 V C 0.972 177.068 176.094 0.004 0.000 1.003 213 V CA 0.872 63.182 62.300 0.016 0.000 1.120 213 V CB 0.659 32.544 31.823 0.105 0.000 0.937 213 V HN 0.984 nan 8.190 nan 0.000 0.476 214 S N 5.448 121.054 115.700 -0.157 0.000 2.738 214 S HA 0.177 4.647 4.470 0.001 0.000 0.216 214 S C 0.741 175.453 174.600 0.187 0.000 0.968 214 S CA 0.286 58.564 58.200 0.131 0.000 0.879 214 S CB 0.470 63.752 63.200 0.136 0.000 0.837 214 S HN 0.908 nan 8.310 nan 0.000 0.622 215 W N 1.526 122.762 121.300 -0.107 0.000 1.398 215 W HA 0.477 5.138 4.660 0.000 0.000 0.268 215 W C 0.250 176.760 176.519 -0.016 0.000 0.871 215 W CA -0.651 56.633 57.345 -0.102 0.000 2.015 215 W CB -0.994 28.385 29.460 -0.134 0.000 1.069 215 W HN 0.446 nan 8.180 nan 0.000 0.465 216 G N 3.369 112.122 108.800 -0.079 0.000 2.415 216 G HA2 -0.078 3.883 3.960 0.001 0.000 0.295 216 G HA3 -0.078 3.883 3.960 0.001 0.000 0.295 216 G C 0.610 175.538 174.900 0.048 0.000 0.616 216 G CA 0.603 45.636 45.100 -0.113 0.000 1.931 216 G HN 0.638 nan 8.290 nan 0.000 0.448 220 c N 3.474 122.087 118.600 0.022 0.000 2.158 220 c HA 0.583 5.154 4.570 0.001 0.000 0.350 220 c C 0.677 174.785 174.090 0.029 0.000 1.064 220 c CA -0.896 55.449 56.329 0.027 0.000 1.507 220 c CB -1.048 41.485 42.510 0.038 0.000 1.934 220 c HN 0.229 nan 8.230 nan 0.000 0.479 221 R N 3.826 124.340 120.500 0.023 0.000 3.268 221 R HA 0.260 4.600 4.340 0.001 0.000 0.217 221 R C -0.893 175.416 176.300 0.016 0.000 1.568 221 R CA 0.342 56.452 56.100 0.017 0.000 1.322 221 R CB -0.403 29.908 30.300 0.019 0.000 1.280 221 R HN 0.731 nan 8.270 nan 0.000 0.667 222 D N -0.445 119.959 120.400 0.007 0.000 2.738 222 D HA 0.161 4.801 4.640 0.001 0.000 0.218 222 D C -0.199 176.088 176.300 -0.022 0.000 1.345 222 D CA -0.287 53.718 54.000 0.007 0.000 0.943 222 D CB 1.305 42.121 40.800 0.026 0.000 1.514 222 D HN 0.382 nan 8.370 nan 0.000 0.585 223 G N 3.799 112.584 108.800 -0.025 0.000 2.576 223 G HA2 0.277 4.238 3.960 0.001 0.000 0.291 223 G HA3 0.277 4.238 3.960 0.001 0.000 0.291 223 G C 0.029 174.866 174.900 -0.105 0.000 0.782 223 G CA 0.341 45.401 45.100 -0.067 0.000 1.886 223 G HN 0.270 nan 8.290 nan 0.000 0.493 224 K N 0.847 121.100 120.400 -0.245 0.000 2.308 224 K HA 0.441 4.761 4.320 0.001 0.000 0.268 224 K C -1.409 174.789 176.600 -0.669 0.000 0.992 224 K CA -0.896 55.246 56.287 -0.243 0.000 0.836 224 K CB 1.142 33.659 32.500 0.027 0.000 1.507 224 K HN 0.249 nan 8.250 nan 0.000 0.394 225 Y N -0.674 119.660 120.300 0.057 0.000 2.662 225 Y HA 0.536 5.087 4.550 0.001 0.000 0.335 225 Y C 0.606 176.406 175.900 -0.165 0.000 1.066 225 Y CA -0.942 57.105 58.100 -0.088 0.000 1.116 225 Y CB 1.726 40.045 38.460 -0.234 0.000 1.308 225 Y HN 0.717 nan 8.280 nan 0.000 0.502 226 G N 0.409 109.134 108.800 -0.125 0.000 2.367 226 G HA2 0.533 4.494 3.960 0.001 0.000 0.314 226 G HA3 0.533 4.494 3.960 0.001 0.000 0.314 226 G C -1.661 172.788 174.900 -0.753 0.000 1.130 226 G CA -0.281 44.648 45.100 -0.284 0.000 0.864 226 G HN 0.269 nan 8.290 nan 0.000 0.486 227 F N 0.487 119.914 119.950 -0.873 0.000 2.422 227 F HA 0.590 5.117 4.527 0.001 0.000 0.333 227 F C -0.334 174.760 175.800 -1.176 0.000 1.095 227 F CA -0.395 56.965 58.000 -1.067 0.000 1.038 227 F CB 1.884 39.815 39.000 -1.781 0.000 1.156 227 F HN 0.322 nan 8.300 nan 0.000 0.483 228 Y N -0.312 119.602 120.300 -0.643 0.000 2.512 228 Y HA 0.430 4.980 4.550 0.001 0.000 0.348 228 Y C 0.025 175.590 175.900 -0.558 0.000 0.990 228 Y CA -1.313 56.384 58.100 -0.671 0.000 1.033 228 Y CB 1.822 39.518 38.460 -1.274 0.000 1.259 228 Y HN 0.372 nan 8.280 nan 0.000 0.461 229 T N 2.294 116.780 114.554 -0.114 0.000 2.794 229 T HA 0.021 4.371 4.350 0.001 0.000 0.296 229 T C -0.345 174.396 174.700 0.069 0.000 0.949 229 T CA -0.270 61.844 62.100 0.024 0.000 1.101 229 T CB -0.137 68.787 68.868 0.093 0.000 0.905 229 T HN 0.456 nan 8.240 nan 0.000 0.516 230 H N 4.716 123.831 119.070 0.076 0.000 3.109 230 H HA 0.157 4.713 4.556 0.001 0.000 0.266 230 H C 1.122 176.574 175.328 0.206 0.000 1.334 230 H CA -0.478 55.723 56.048 0.255 0.000 1.456 230 H CB -0.108 29.817 29.762 0.272 0.000 1.587 230 H HN 0.395 nan 8.280 nan 0.000 0.500 231 V N 5.684 125.801 119.914 0.338 0.000 2.282 231 V HA -0.323 3.797 4.120 0.001 0.000 0.249 231 V C 2.246 178.526 176.094 0.309 0.000 1.057 231 V CA 2.010 64.480 62.300 0.285 0.000 1.032 231 V CB -0.928 31.046 31.823 0.251 0.000 0.645 231 V HN 0.579 nan 8.190 nan 0.000 0.447 232 F N 1.224 121.357 119.950 0.304 0.000 2.126 232 F HA -0.182 4.345 4.527 0.001 0.000 0.299 232 F C 2.584 178.505 175.800 0.202 0.000 1.096 232 F CA 1.728 59.878 58.000 0.249 0.000 1.255 232 F CB -0.337 38.804 39.000 0.235 0.000 0.997 232 F HN -0.046 nan 8.300 nan 0.000 0.479 233 R N 0.181 120.705 120.500 0.040 0.000 2.241 233 R HA -0.046 4.294 4.340 0.001 0.000 0.224 233 R C 1.530 177.739 176.300 -0.152 0.000 1.101 233 R CA 1.030 56.991 56.100 -0.232 0.000 0.995 233 R CB -0.495 29.646 30.300 -0.265 0.000 0.870 233 R HN 0.382 nan 8.270 nan 0.000 0.463 234 L N -0.129 121.080 121.223 -0.022 0.000 2.857 234 L HA 0.152 4.492 4.340 0.001 0.000 0.249 234 L C 1.828 178.773 176.870 0.125 0.000 1.172 234 L CA -0.127 54.759 54.840 0.076 0.000 0.980 234 L CB 0.190 42.329 42.059 0.135 0.000 1.299 234 L HN -0.229 nan 8.230 nan 0.000 0.535 235 K N 1.050 121.439 120.400 -0.019 0.000 2.281 235 K HA -0.182 4.139 4.320 0.001 0.000 0.203 235 K C 1.991 178.581 176.600 -0.017 0.000 1.046 235 K CA 1.025 57.303 56.287 -0.014 0.000 0.938 235 K CB 0.203 32.651 32.500 -0.086 0.000 0.737 235 K HN 0.087 nan 8.250 nan 0.000 0.458 236 K N -0.149 120.241 120.400 -0.016 0.000 2.217 236 K HA -0.147 4.174 4.320 0.001 0.000 0.202 236 K C 1.688 178.304 176.600 0.027 0.000 1.051 236 K CA 0.913 57.195 56.287 -0.009 0.000 0.952 236 K CB -0.387 32.107 32.500 -0.010 0.000 0.736 236 K HN 0.210 nan 8.250 nan 0.000 0.453 237 W N 0.375 121.635 121.300 -0.066 0.000 2.494 237 W HA 0.115 4.775 4.660 0.001 0.000 0.286 237 W C 1.323 177.758 176.519 -0.140 0.000 1.218 237 W CA 0.835 58.124 57.345 -0.093 0.000 1.313 237 W CB 0.044 29.476 29.460 -0.046 0.000 1.105 237 W HN -0.041 nan 8.180 nan 0.000 0.561 238 I N 0.835 121.368 120.570 -0.062 0.000 2.226 238 I HA -0.360 3.810 4.170 0.001 0.000 0.245 238 I C 2.434 178.268 176.117 -0.470 0.000 1.100 238 I CA 1.679 62.784 61.300 -0.325 0.000 1.374 238 I CB -0.721 37.238 38.000 -0.068 0.000 1.057 238 I HN 0.116 nan 8.210 nan 0.000 0.413 239 Q N 0.573 120.196 119.800 -0.296 0.000 2.050 239 Q HA -0.242 4.098 4.340 0.001 0.000 0.202 239 Q C 2.229 178.022 176.000 -0.345 0.000 0.980 239 Q CA 1.511 57.145 55.803 -0.283 0.000 0.840 239 Q CB -0.083 28.559 28.738 -0.161 0.000 0.898 239 Q HN 0.353 nan 8.270 nan 0.000 0.424 240 K N 0.142 120.335 120.400 -0.345 0.000 2.000 240 K HA -0.216 4.104 4.320 0.001 0.000 0.218 240 K C 2.140 178.464 176.600 -0.459 0.000 1.053 240 K CA 1.934 58.017 56.287 -0.340 0.000 0.946 240 K CB -0.442 31.868 32.500 -0.317 0.000 0.723 240 K HN 0.235 nan 8.250 nan 0.000 0.446 241 V N -0.080 119.393 119.914 -0.735 0.000 2.407 241 V HA -0.183 3.938 4.120 0.001 0.000 0.248 241 V C 1.876 177.535 176.094 -0.726 0.000 1.055 241 V CA 1.635 63.437 62.300 -0.829 0.000 1.049 241 V CB -0.420 30.636 31.823 -1.279 0.000 0.662 241 V HN 0.333 nan 8.190 nan 0.000 0.455 242 I N 0.974 121.062 120.570 -0.804 0.000 2.226 242 I HA -0.075 4.095 4.170 0.001 0.000 0.245 242 I C 1.088 176.999 176.117 -0.343 0.000 1.100 242 I CA 1.461 62.271 61.300 -0.816 0.000 1.374 242 I CB -0.291 37.163 38.000 -0.910 0.000 1.057 242 I HN 0.553 nan 8.210 nan 0.000 0.413 243 D N 0.000 120.245 120.400 -0.259 0.000 6.856 243 D HA 0.000 4.640 4.640 0.001 0.000 0.175 243 D CA 0.000 53.927 54.000 -0.121 0.000 0.868 243 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683