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 1vs6_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 E N 1.740 121.929 120.200 -0.018 0.000 2.214 2 E HA 0.526 4.876 4.350 -0.000 0.000 0.274 2 E C -0.943 175.646 176.600 -0.018 0.000 0.977 2 E CA -0.271 56.119 56.400 -0.016 0.000 0.827 2 E CB 1.352 31.044 29.700 -0.014 0.000 1.130 2 E HN 0.598 nan 8.360 nan 0.000 0.394 3 L N 2.950 124.164 121.223 -0.016 0.000 3.047 3 L HA 0.211 4.551 4.340 -0.000 0.000 0.242 3 L C 0.263 177.125 176.870 -0.013 0.000 1.315 3 L CA -0.518 54.312 54.840 -0.017 0.000 1.042 3 L CB 0.345 42.394 42.059 -0.016 0.000 1.420 3 L HN 0.289 nan 8.230 nan 0.000 0.517 4 V N 0.413 120.319 119.914 -0.013 0.000 3.780 4 V HA -0.329 3.791 4.120 -0.000 0.000 0.538 4 V C -0.077 176.012 176.094 -0.008 0.000 0.682 4 V CA -0.049 62.244 62.300 -0.011 0.000 2.101 4 V CB 0.069 31.886 31.823 -0.010 0.000 2.498 4 V HN 0.423 nan 8.190 nan 0.000 0.519 5 L N 2.247 123.467 121.223 -0.006 0.000 2.525 5 L HA 0.488 4.828 4.340 -0.000 0.000 0.278 5 L C 0.081 176.950 176.870 -0.003 0.000 1.218 5 L CA 0.588 55.425 54.840 -0.004 0.000 0.878 5 L CB -0.137 41.920 42.059 -0.003 0.000 1.127 5 L HN 0.615 nan 8.230 nan 0.000 0.492 6 K N 1.782 122.181 120.400 -0.002 0.000 2.244 6 K HA 0.319 4.639 4.320 -0.000 0.000 0.260 6 K C -0.961 175.640 176.600 0.002 0.000 0.951 6 K CA -0.465 55.821 56.287 -0.001 0.000 0.826 6 K CB 1.191 33.690 32.500 -0.002 0.000 1.108 6 K HN 0.639 nan 8.250 nan 0.000 0.433 7 D N 2.944 123.347 120.400 0.004 0.000 2.264 7 D HA 0.316 4.956 4.640 -0.000 0.000 0.250 7 D C 0.098 176.402 176.300 0.007 0.000 1.113 7 D CA 0.981 54.985 54.000 0.006 0.000 0.871 7 D CB 1.041 41.846 40.800 0.008 0.000 1.167 7 D HN 0.701 nan 8.370 nan 0.000 0.447 8 A N 3.285 126.110 122.820 0.007 0.000 3.661 8 A HA -0.274 4.046 4.320 -0.000 0.000 0.269 8 A C 0.330 177.919 177.584 0.008 0.000 1.056 8 A CA 1.293 53.335 52.037 0.009 0.000 1.159 8 A CB -1.337 17.671 19.000 0.013 0.000 1.105 8 A HN 0.567 nan 8.150 nan 0.000 0.907 9 Q N -1.137 118.665 119.800 0.004 0.000 2.375 9 Q HA 0.610 4.950 4.340 -0.000 0.000 0.271 9 Q C 1.015 177.014 176.000 -0.001 0.000 1.074 9 Q CA 0.425 56.228 55.803 0.001 0.000 0.808 9 Q CB 1.740 30.477 28.738 -0.001 0.000 1.327 9 Q HN 0.748 nan 8.270 nan 0.000 0.441 10 S N 1.683 117.382 115.700 -0.003 0.000 2.380 10 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 10 S C 0.681 175.278 174.600 -0.005 0.000 1.043 10 S CA 1.759 59.957 58.200 -0.004 0.000 1.038 10 S CB 0.065 63.261 63.200 -0.006 0.000 0.872 10 S HN 0.787 nan 8.310 nan 0.000 0.456 11 A N -1.352 121.465 122.820 -0.006 0.000 4.999 11 A HA 0.591 4.911 4.320 -0.000 0.000 0.234 11 A C -0.663 176.917 177.584 -0.008 0.000 0.948 11 A CA -0.130 51.903 52.037 -0.007 0.000 0.605 11 A CB -0.483 18.513 19.000 -0.008 0.000 1.908 11 A HN 0.346 nan 8.150 nan 0.000 0.935 12 L N -1.405 119.813 121.223 -0.010 0.000 3.073 12 L HA 0.832 5.172 4.340 -0.000 0.000 0.194 12 L C 0.836 177.698 176.870 -0.013 0.000 1.355 12 L CA 0.981 55.814 54.840 -0.011 0.000 2.306 12 L CB 0.297 42.349 42.059 -0.011 0.000 2.239 12 L HN 1.112 nan 8.230 nan 0.000 0.978 13 T N -1.799 112.747 114.554 -0.014 0.000 2.686 13 T HA 0.502 4.852 4.350 -0.000 0.000 0.308 13 T C -2.103 172.588 174.700 -0.016 0.000 1.667 13 T CA -0.431 61.661 62.100 -0.014 0.000 0.987 13 T CB 0.918 69.777 68.868 -0.015 0.000 1.652 13 T HN -0.044 nan 8.240 nan 0.000 0.496 14 V N 2.793 122.698 119.914 -0.015 0.000 2.315 14 V HA 0.524 4.644 4.120 -0.000 0.000 0.265 14 V C 0.701 176.787 176.094 -0.014 0.000 1.019 14 V CA -0.390 61.901 62.300 -0.016 0.000 0.824 14 V CB 0.177 31.991 31.823 -0.014 0.000 1.072 14 V HN 0.863 nan 8.190 nan 0.000 0.448 15 S N 2.220 117.911 115.700 -0.016 0.000 2.713 15 S HA 0.381 4.851 4.470 -0.000 0.000 0.213 15 S C 1.078 175.670 174.600 -0.013 0.000 1.176 15 S CA 0.933 59.126 58.200 -0.012 0.000 1.256 15 S CB 1.556 64.748 63.200 -0.012 0.000 0.951 15 S HN 0.742 nan 8.310 nan 0.000 0.506 16 E N -0.045 120.148 120.200 -0.012 0.000 2.940 16 E HA 0.133 4.483 4.350 -0.000 0.000 0.203 16 E C -0.190 176.398 176.600 -0.020 0.000 0.995 16 E CA 1.418 57.811 56.400 -0.011 0.000 1.396 16 E CB -0.233 29.473 29.700 0.010 0.000 1.310 16 E HN 0.838 nan 8.360 nan 0.000 0.613 17 T N 0.991 115.538 114.554 -0.013 0.000 3.433 17 T HA -0.212 4.138 4.350 -0.000 0.000 0.412 17 T C -0.132 174.559 174.700 -0.015 0.000 0.768 17 T CA 0.760 62.850 62.100 -0.016 0.000 2.077 17 T CB -3.088 65.765 68.868 -0.025 0.000 1.700 17 T HN 0.685 nan 8.240 nan 0.000 0.666 18 T N -0.453 114.107 114.554 0.009 0.000 0.541 18 T HA -0.197 4.153 4.350 -0.000 0.000 0.774 18 T C 0.309 175.041 174.700 0.054 0.000 0.992 18 T CA 0.324 62.449 62.100 0.041 0.000 4.077 18 T CB -1.378 67.507 68.868 0.028 0.000 2.303 18 T HN 1.443 nan 8.240 nan 0.000 0.398 19 F N 1.948 121.896 119.950 -0.003 0.000 2.079 19 F HA -0.101 4.426 4.527 -0.000 0.000 0.296 19 F C 1.897 177.699 175.800 0.004 0.000 1.084 19 F CA 3.135 61.135 58.000 0.000 0.000 1.236 19 F CB -0.801 38.200 39.000 0.001 0.000 0.984 19 F HN 1.908 nan 8.300 nan 0.000 0.488 20 G N 0.548 109.047 108.800 -0.502 0.000 2.188 20 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.112 20 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.112 20 G C 0.078 174.666 174.900 -0.520 0.000 1.048 20 G CA -0.313 44.441 45.100 -0.577 0.000 0.720 20 G HN 0.625 nan 8.290 nan 0.000 0.487 21 R N -0.182 120.239 120.500 -0.132 0.000 2.767 21 R HA 0.198 4.538 4.340 -0.000 0.000 0.264 21 R C 1.071 177.410 176.300 0.066 0.000 0.987 21 R CA 0.690 56.874 56.100 0.140 0.000 1.114 21 R CB 0.387 30.803 30.300 0.194 0.000 0.976 21 R HN 0.225 nan 8.270 nan 0.000 0.437 22 D N -0.602 119.873 120.400 0.124 0.000 2.084 22 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 22 D C 0.471 176.922 176.300 0.251 0.000 0.981 22 D CA 1.642 55.717 54.000 0.126 0.000 0.841 22 D CB 0.155 41.028 40.800 0.123 0.000 0.997 22 D HN 0.457 nan 8.370 nan 0.000 0.454 23 F N -1.255 118.708 119.950 0.021 0.000 1.713 23 F HA 0.009 4.536 4.527 -0.000 0.000 0.255 23 F C -1.304 174.510 175.800 0.024 0.000 1.240 23 F CA 0.644 58.653 58.000 0.015 0.000 1.298 23 F CB -0.504 38.501 39.000 0.008 0.000 1.971 23 F HN 0.054 nan 8.300 nan 0.000 0.169 24 N N 1.848 120.572 118.700 0.041 0.000 2.467 24 N HA -0.214 4.526 4.740 -0.000 0.000 0.294 24 N C 0.093 175.439 175.510 -0.272 0.000 1.361 24 N CA 1.077 54.087 53.050 -0.066 0.000 0.665 24 N CB -1.200 37.263 38.487 -0.040 0.000 0.939 24 N HN 0.698 nan 8.380 nan 0.000 0.520 25 E N 2.171 122.256 120.200 -0.192 0.000 2.013 25 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 25 E C 2.140 178.666 176.600 -0.122 0.000 1.018 25 E CA 2.069 58.337 56.400 -0.221 0.000 0.834 25 E CB -0.459 29.235 29.700 -0.011 0.000 0.770 25 E HN 0.807 nan 8.360 nan 0.000 0.459 26 A N 1.735 124.527 122.820 -0.046 0.000 1.968 26 A HA -0.310 4.010 4.320 -0.000 0.000 0.227 26 A C 2.099 179.693 177.584 0.016 0.000 1.381 26 A CA 2.113 54.154 52.037 0.008 0.000 0.697 26 A CB -1.117 17.884 19.000 0.001 0.000 0.836 26 A HN 0.369 nan 8.150 nan 0.000 0.497 27 L N 0.277 121.474 121.223 -0.044 0.000 1.961 27 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 27 L C 2.814 179.652 176.870 -0.052 0.000 1.075 27 L CA 2.961 57.773 54.840 -0.046 0.000 0.749 27 L CB -1.331 40.684 42.059 -0.072 0.000 0.890 27 L HN 0.596 nan 8.230 nan 0.000 0.433 28 V N -1.658 118.177 119.914 -0.133 0.000 2.324 28 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 28 V C 2.584 178.665 176.094 -0.021 0.000 1.060 28 V CA 2.297 64.525 62.300 -0.121 0.000 1.042 28 V CB -1.548 30.118 31.823 -0.263 0.000 0.650 28 V HN 0.698 nan 8.190 nan 0.000 0.450 29 H N 0.513 119.532 119.070 -0.085 0.000 2.319 29 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 29 H C 2.405 177.736 175.328 0.005 0.000 1.092 29 H CA 2.686 58.721 56.048 -0.022 0.000 1.302 29 H CB -0.357 29.394 29.762 -0.018 0.000 1.373 29 H HN 0.636 nan 8.280 nan 0.000 0.497 30 Q N -0.253 119.523 119.800 -0.040 0.000 2.030 30 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 30 Q C 2.402 178.370 176.000 -0.054 0.000 0.986 30 Q CA 2.212 57.971 55.803 -0.075 0.000 0.843 30 Q CB -0.069 28.670 28.738 0.003 0.000 0.904 30 Q HN 0.426 nan 8.270 nan 0.000 0.420 31 V N 0.073 119.990 119.914 0.004 0.000 2.287 31 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 31 V C 2.380 178.525 176.094 0.085 0.000 1.053 31 V CA 1.625 63.971 62.300 0.076 0.000 1.027 31 V CB -0.607 31.281 31.823 0.108 0.000 0.646 31 V HN 0.256 nan 8.190 nan 0.000 0.447 32 V N -0.183 119.745 119.914 0.023 0.000 2.233 32 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 32 V C 2.444 178.552 176.094 0.023 0.000 1.050 32 V CA 2.205 64.528 62.300 0.039 0.000 1.010 32 V CB -0.615 31.215 31.823 0.013 0.000 0.637 32 V HN 0.408 nan 8.190 nan 0.000 0.444 33 V N 0.314 120.145 119.914 -0.139 0.000 2.380 33 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 33 V C 2.643 178.707 176.094 -0.049 0.000 1.063 33 V CA 2.120 64.329 62.300 -0.153 0.000 1.055 33 V CB -1.205 30.426 31.823 -0.320 0.000 0.657 33 V HN 0.583 nan 8.190 nan 0.000 0.455 34 A N -1.345 121.466 122.820 -0.015 0.000 1.929 34 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 34 A C 2.129 179.745 177.584 0.054 0.000 1.176 34 A CA 1.576 53.622 52.037 0.014 0.000 0.628 34 A CB -0.694 18.324 19.000 0.030 0.000 0.816 34 A HN 0.589 nan 8.150 nan 0.000 0.444 35 Y N 0.682 120.981 120.300 -0.001 0.000 2.274 35 Y HA 0.001 4.551 4.550 -0.000 0.000 0.290 35 Y C 2.107 178.017 175.900 0.016 0.000 1.145 35 Y CA 0.718 58.829 58.100 0.020 0.000 1.203 35 Y CB -0.235 38.258 38.460 0.054 0.000 0.984 35 Y HN 0.279 nan 8.280 nan 0.000 0.533 36 A N -0.247 122.625 122.820 0.087 0.000 2.305 36 A HA 0.514 4.834 4.320 -0.000 0.000 0.236 36 A C 0.686 178.254 177.584 -0.026 0.000 1.392 36 A CA 0.705 52.761 52.037 0.031 0.000 1.205 36 A CB -1.515 17.517 19.000 0.053 0.000 0.881 36 A HN 0.569 nan 8.150 nan 0.000 0.558 37 A N -1.651 121.120 122.820 -0.082 0.000 2.942 37 A HA 0.502 4.822 4.320 -0.000 0.000 0.229 37 A C 0.712 178.239 177.584 -0.095 0.000 1.326 37 A CA 0.365 52.371 52.037 -0.051 0.000 1.355 37 A CB -0.521 18.462 19.000 -0.027 0.000 1.231 37 A HN 0.898 nan 8.150 nan 0.000 0.851 38 G N 0.164 108.854 108.800 -0.183 0.000 2.834 38 G HA2 0.423 4.383 3.960 -0.000 0.000 0.204 38 G HA3 0.423 4.383 3.960 -0.000 0.000 0.204 38 G C 1.287 176.101 174.900 -0.144 0.000 1.176 38 G CA 0.729 45.709 45.100 -0.199 0.000 0.818 38 G HN 1.383 nan 8.290 nan 0.000 0.638 39 A N 0.188 122.912 122.820 -0.159 0.000 2.247 39 A HA 0.268 4.588 4.320 -0.000 0.000 0.205 39 A C 1.474 179.018 177.584 -0.067 0.000 1.261 39 A CA 0.159 52.136 52.037 -0.100 0.000 0.853 39 A CB -0.385 18.559 19.000 -0.093 0.000 0.793 39 A HN 0.155 nan 8.150 nan 0.000 0.487 40 R N 0.794 121.259 120.500 -0.058 0.000 3.710 40 R HA 0.152 4.492 4.340 -0.000 0.000 0.201 40 R C 1.122 177.398 176.300 -0.040 0.000 1.641 40 R CA -0.059 56.018 56.100 -0.038 0.000 1.390 40 R CB -0.430 29.871 30.300 0.001 0.000 1.341 40 R HN 0.594 nan 8.270 nan 0.000 0.728 41 Q N -0.409 119.366 119.800 -0.043 0.000 2.291 41 Q HA 0.164 4.504 4.340 -0.000 0.000 0.205 41 Q C 0.599 176.573 176.000 -0.044 0.000 0.970 41 Q CA 1.036 56.816 55.803 -0.038 0.000 0.876 41 Q CB 0.234 28.951 28.738 -0.034 0.000 0.935 41 Q HN 0.383 nan 8.270 nan 0.000 0.455 42 G N -2.051 106.715 108.800 -0.057 0.000 2.506 42 G HA2 0.544 4.504 3.960 -0.000 0.000 0.292 42 G HA3 0.544 4.504 3.960 -0.000 0.000 0.292 42 G C -1.515 173.326 174.900 -0.097 0.000 1.425 42 G CA -0.404 44.654 45.100 -0.071 0.000 0.788 42 G HN -0.108 nan 8.290 nan 0.000 0.490 43 T N 0.707 115.191 114.554 -0.116 0.000 3.578 43 T HA 0.355 4.705 4.350 -0.000 0.000 0.343 43 T C 1.246 175.886 174.700 -0.100 0.000 1.126 43 T CA -0.509 61.512 62.100 -0.132 0.000 1.092 43 T CB 1.383 70.102 68.868 -0.247 0.000 1.160 43 T HN 0.947 nan 8.240 nan 0.000 0.469 44 R N 2.968 123.429 120.500 -0.065 0.000 2.407 44 R HA -0.302 4.038 4.340 -0.000 0.000 0.206 44 R C 1.507 177.784 176.300 -0.039 0.000 1.053 44 R CA 2.176 58.251 56.100 -0.041 0.000 0.762 44 R CB -1.834 28.450 30.300 -0.027 0.000 0.894 44 R HN 1.768 nan 8.270 nan 0.000 0.388 45 A N 0.610 123.411 122.820 -0.033 0.000 2.799 45 A HA -0.312 4.008 4.320 -0.000 0.000 0.287 45 A C 1.557 179.138 177.584 -0.005 0.000 1.484 45 A CA 1.909 53.936 52.037 -0.017 0.000 0.813 45 A CB -1.933 17.049 19.000 -0.030 0.000 1.009 45 A HN 0.728 nan 8.150 nan 0.000 0.545 46 Q N -0.260 119.537 119.800 -0.005 0.000 1.985 46 Q HA -0.179 4.161 4.340 -0.000 0.000 0.207 46 Q C 0.464 176.468 176.000 0.007 0.000 0.996 46 Q CA 1.959 57.762 55.803 -0.000 0.000 0.851 46 Q CB -0.147 28.590 28.738 -0.001 0.000 0.921 46 Q HN 0.722 nan 8.270 nan 0.000 0.418 47 K N 1.688 122.095 120.400 0.012 0.000 2.161 47 K HA -0.013 4.307 4.320 -0.000 0.000 0.260 47 K C -0.548 176.065 176.600 0.022 0.000 1.158 47 K CA 0.544 56.841 56.287 0.016 0.000 1.172 47 K CB -0.160 32.352 32.500 0.019 0.000 0.917 47 K HN 0.191 nan 8.250 nan 0.000 0.410 48 T N 0.944 115.510 114.554 0.019 0.000 2.573 48 T HA 0.541 4.891 4.350 -0.000 0.000 0.259 48 T C -0.662 174.050 174.700 0.020 0.000 0.886 48 T CA -1.231 60.884 62.100 0.025 0.000 1.110 48 T CB 0.538 69.419 68.868 0.021 0.000 1.421 48 T HN 0.483 nan 8.240 nan 0.000 0.523 49 R N -0.222 120.291 120.500 0.021 0.000 1.470 49 R HA -0.108 4.232 4.340 -0.000 0.000 0.398 49 R C 0.452 176.758 176.300 0.009 0.000 1.311 49 R CA 0.556 56.665 56.100 0.015 0.000 1.214 49 R CB -0.754 29.552 30.300 0.010 0.000 3.485 49 R HN 0.838 nan 8.270 nan 0.000 0.483 50 A N 3.507 126.331 122.820 0.007 0.000 2.238 50 A HA 0.063 4.383 4.320 -0.000 0.000 0.208 50 A C 0.065 177.642 177.584 -0.013 0.000 1.177 50 A CA 0.637 52.669 52.037 -0.009 0.000 0.804 50 A CB 0.181 19.176 19.000 -0.009 0.000 0.823 50 A HN 0.580 nan 8.150 nan 0.000 0.482 51 E N -0.054 120.143 120.200 -0.005 0.000 2.206 51 E HA 0.373 4.723 4.350 -0.000 0.000 0.244 51 E C 0.156 176.756 176.600 0.000 0.000 1.055 51 E CA -0.206 56.191 56.400 -0.006 0.000 0.970 51 E CB 0.734 30.432 29.700 -0.004 0.000 1.256 51 E HN 0.161 nan 8.360 nan 0.000 0.456 52 V N 1.617 121.532 119.914 0.002 0.000 3.950 52 V HA -0.081 4.039 4.120 -0.000 0.000 0.265 52 V C 1.528 177.630 176.094 0.013 0.000 0.909 52 V CA 0.912 63.217 62.300 0.010 0.000 0.910 52 V CB 1.112 32.945 31.823 0.016 0.000 1.213 52 V HN 0.625 nan 8.190 nan 0.000 0.409 53 T N 0.603 115.169 114.554 0.020 0.000 3.427 53 T HA 0.072 4.422 4.350 -0.000 0.000 0.256 53 T C 0.811 175.526 174.700 0.024 0.000 1.172 53 T CA 0.464 62.577 62.100 0.021 0.000 1.018 53 T CB -1.782 67.102 68.868 0.027 0.000 0.981 53 T HN 0.996 nan 8.240 nan 0.000 0.555 54 G N 1.295 110.107 108.800 0.020 0.000 2.326 54 G HA2 0.078 4.038 3.960 -0.000 0.000 0.286 54 G HA3 0.078 4.038 3.960 -0.000 0.000 0.286 54 G C 0.134 175.041 174.900 0.013 0.000 0.927 54 G CA -0.258 44.854 45.100 0.020 0.000 1.553 54 G HN 0.448 nan 8.290 nan 0.000 0.415 55 S N 1.403 117.115 115.700 0.020 0.000 3.334 55 S HA 0.638 5.108 4.470 -0.000 0.000 0.188 55 S C 0.686 175.284 174.600 -0.004 0.000 1.404 55 S CA 0.129 58.334 58.200 0.008 0.000 1.040 55 S CB 0.428 63.635 63.200 0.012 0.000 1.352 55 S HN 1.404 nan 8.310 nan 0.000 0.501 56 G N 1.340 110.131 108.800 -0.015 0.000 2.329 56 G HA2 0.255 4.215 3.960 -0.000 0.000 0.308 56 G HA3 0.255 4.215 3.960 -0.000 0.000 0.308 56 G C -1.485 173.383 174.900 -0.052 0.000 1.587 56 G CA -1.047 44.028 45.100 -0.042 0.000 0.978 56 G HN 0.234 nan 8.290 nan 0.000 0.685 57 K N 0.153 120.505 120.400 -0.081 0.000 2.106 57 K HA 0.639 4.959 4.320 -0.000 0.000 0.246 57 K C 0.659 177.174 176.600 -0.142 0.000 0.987 57 K CA -0.800 55.436 56.287 -0.084 0.000 0.904 57 K CB 0.618 33.073 32.500 -0.074 0.000 1.071 57 K HN 0.820 nan 8.250 nan 0.000 0.453 58 K N 2.353 122.685 120.400 -0.114 0.000 2.401 58 K HA -0.038 4.282 4.320 -0.000 0.000 0.267 58 K C -2.176 174.193 176.600 -0.386 0.000 1.140 58 K CA -0.011 56.176 56.287 -0.166 0.000 1.199 58 K CB -0.089 32.399 32.500 -0.019 0.000 0.822 58 K HN 0.257 nan 8.250 nan 0.000 0.488 59 P HA 0.230 nan 4.420 nan 0.000 0.267 59 P C -1.392 175.275 177.300 -1.055 0.000 1.804 59 P CA -0.462 62.096 63.100 -0.903 0.000 1.191 59 P CB -0.175 30.977 31.700 -0.913 0.000 1.901 60 W N 0.067 121.387 121.300 0.034 0.000 2.284 60 W HA 0.386 5.046 4.660 -0.000 0.000 0.334 60 W C 0.371 176.914 176.519 0.039 0.000 0.917 60 W CA -0.715 56.660 57.345 0.049 0.000 1.621 60 W CB 0.433 29.944 29.460 0.085 0.000 1.129 60 W HN -0.025 nan 8.180 nan 0.000 0.528 61 R N 2.300 122.880 120.500 0.134 0.000 1.972 61 R HA -0.303 4.037 4.340 -0.000 0.000 0.357 61 R C 1.239 177.611 176.300 0.121 0.000 1.200 61 R CA 0.942 57.100 56.100 0.097 0.000 1.089 61 R CB -0.455 29.895 30.300 0.085 0.000 3.139 61 R HN 0.544 nan 8.270 nan 0.000 0.492 62 Q N 3.374 123.230 119.800 0.093 0.000 1.895 62 Q HA -0.183 4.157 4.340 -0.000 0.000 0.217 62 Q C 0.100 176.144 176.000 0.073 0.000 1.003 62 Q CA 1.898 57.754 55.803 0.089 0.000 0.871 62 Q CB 0.002 28.776 28.738 0.061 0.000 0.941 62 Q HN 0.573 nan 8.270 nan 0.000 0.421 63 K N 0.087 120.518 120.400 0.052 0.000 2.379 63 K HA 0.307 4.627 4.320 -0.000 0.000 0.284 63 K C -0.210 176.415 176.600 0.043 0.000 1.044 63 K CA 0.584 56.896 56.287 0.043 0.000 0.974 63 K CB 0.309 32.828 32.500 0.031 0.000 0.962 63 K HN 0.599 nan 8.250 nan 0.000 0.474 64 G N 1.877 110.702 108.800 0.040 0.000 2.418 64 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.206 64 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.206 64 G C 0.079 175.005 174.900 0.044 0.000 1.202 64 G CA 0.386 45.509 45.100 0.037 0.000 1.061 64 G HN 1.337 nan 8.290 nan 0.000 0.563 65 T N -2.171 112.409 114.554 0.043 0.000 3.935 65 T HA 0.252 4.602 4.350 -0.000 0.000 0.346 65 T C 2.398 177.119 174.700 0.034 0.000 0.758 65 T CA 1.579 63.706 62.100 0.045 0.000 1.874 65 T CB -2.064 66.845 68.868 0.069 0.000 1.875 65 T HN 3.025 nan 8.240 nan 0.000 0.802 66 G N 2.091 110.906 108.800 0.026 0.000 2.574 66 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.282 66 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.282 66 G C 0.051 174.962 174.900 0.018 0.000 1.257 66 G CA 0.464 45.574 45.100 0.017 0.000 0.956 66 G HN 1.553 nan 8.290 nan 0.000 0.560 67 R N 0.228 120.733 120.500 0.007 0.000 2.566 67 R HA 0.443 4.783 4.340 -0.000 0.000 0.273 67 R C 0.611 176.919 176.300 0.013 0.000 0.981 67 R CA 1.005 57.108 56.100 0.004 0.000 1.091 67 R CB -0.015 30.277 30.300 -0.014 0.000 0.924 67 R HN 2.079 nan 8.270 nan 0.000 0.411 68 A N 1.785 124.623 122.820 0.030 0.000 4.391 68 A HA 0.480 4.800 4.320 -0.000 0.000 0.109 68 A C -0.830 176.808 177.584 0.091 0.000 1.284 68 A CA -0.209 51.863 52.037 0.057 0.000 2.301 68 A CB 0.446 19.494 19.000 0.079 0.000 2.837 68 A HN 0.797 nan 8.150 nan 0.000 1.237 69 R N -0.796 119.773 120.500 0.115 0.000 1.688 69 R HA 0.018 4.358 4.340 -0.000 0.000 0.399 69 R C -0.701 175.697 176.300 0.162 0.000 1.219 69 R CA 0.974 57.145 56.100 0.118 0.000 0.891 69 R CB -1.657 28.696 30.300 0.088 0.000 2.839 69 R HN 2.463 nan 8.270 nan 0.000 0.493 70 S N 1.600 117.392 115.700 0.154 0.000 2.615 70 S HA 0.846 5.316 4.470 -0.000 0.000 0.268 70 S C -0.028 174.624 174.600 0.088 0.000 1.146 70 S CA -0.242 58.015 58.200 0.095 0.000 0.818 70 S CB 2.046 65.374 63.200 0.214 0.000 1.111 70 S HN 0.840 nan 8.310 nan 0.000 0.465 71 G N 0.757 109.531 108.800 -0.043 0.000 3.088 71 G HA2 0.594 4.554 3.960 -0.000 0.000 0.197 71 G HA3 0.594 4.554 3.960 -0.000 0.000 0.197 71 G C -0.108 174.787 174.900 -0.008 0.000 1.611 71 G CA -0.055 45.043 45.100 -0.004 0.000 0.771 71 G HN 0.920 nan 8.290 nan 0.000 0.789 72 S N 0.007 115.649 115.700 -0.097 0.000 2.617 72 S HA 0.262 4.732 4.470 -0.000 0.000 0.255 72 S C 1.015 175.510 174.600 -0.175 0.000 1.318 72 S CA -0.176 57.973 58.200 -0.085 0.000 0.978 72 S CB 0.647 63.791 63.200 -0.094 0.000 0.961 72 S HN 0.295 nan 8.310 nan 0.000 0.582 73 I N 0.704 121.215 120.570 -0.097 0.000 4.082 73 I HA 0.069 4.239 4.170 -0.000 0.000 0.337 73 I C 1.927 177.980 176.117 -0.106 0.000 1.352 73 I CA 0.362 61.581 61.300 -0.136 0.000 1.097 73 I CB -1.082 36.998 38.000 0.134 0.000 1.048 73 I HN 0.715 nan 8.210 nan 0.000 0.393 74 K N 0.959 121.304 120.400 -0.092 0.000 2.362 74 K HA -0.023 4.297 4.320 -0.000 0.000 0.200 74 K C 1.005 177.550 176.600 -0.092 0.000 1.046 74 K CA 0.330 56.583 56.287 -0.056 0.000 0.952 74 K CB -0.202 32.266 32.500 -0.053 0.000 0.753 74 K HN 0.028 nan 8.250 nan 0.000 0.466 75 S N 3.059 118.630 115.700 -0.215 0.000 4.357 75 S HA -0.059 4.411 4.470 -0.000 0.000 0.524 75 S C -1.764 172.787 174.600 -0.081 0.000 1.014 75 S CA -0.738 57.284 58.200 -0.297 0.000 1.149 75 S CB 0.259 62.949 63.200 -0.850 0.000 0.837 75 S HN 0.247 nan 8.310 nan 0.000 0.497 76 P HA -0.068 nan 4.420 nan 0.000 0.231 76 P C 0.606 177.935 177.300 0.048 0.000 1.154 76 P CA 0.988 64.064 63.100 -0.040 0.000 0.762 76 P CB 0.070 31.701 31.700 -0.116 0.000 0.790 77 I N -4.445 116.230 120.570 0.176 0.000 3.790 77 I HA 0.058 4.228 4.170 -0.000 0.000 0.305 77 I C 0.972 177.359 176.117 0.450 0.000 1.253 77 I CA -0.045 61.445 61.300 0.316 0.000 1.355 77 I CB -0.124 38.146 38.000 0.452 0.000 1.137 77 I HN -0.080 nan 8.210 nan 0.000 0.435 78 W N 4.334 125.601 121.300 -0.056 0.000 2.529 78 W HA 0.092 4.752 4.660 -0.000 0.000 0.319 78 W C 1.727 178.217 176.519 -0.049 0.000 1.362 78 W CA -0.523 56.785 57.345 -0.061 0.000 1.348 78 W CB 0.472 29.897 29.460 -0.058 0.000 1.403 78 W HN 0.209 nan 8.180 nan 0.000 0.519 79 R N 2.024 122.552 120.500 0.046 0.000 2.153 79 R HA -0.275 4.065 4.340 -0.000 0.000 0.252 79 R C 2.110 178.437 176.300 0.045 0.000 1.158 79 R CA 2.366 58.473 56.100 0.012 0.000 0.975 79 R CB -0.490 29.777 30.300 -0.056 0.000 0.871 79 R HN 0.603 nan 8.270 nan 0.000 0.450 80 S N -1.136 114.608 115.700 0.073 0.000 2.378 80 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 80 S C 1.148 175.795 174.600 0.079 0.000 1.052 80 S CA 1.283 59.534 58.200 0.085 0.000 1.084 80 S CB -0.396 62.892 63.200 0.147 0.000 0.950 80 S HN 0.724 nan 8.310 nan 0.000 0.440 81 G N -1.333 107.526 108.800 0.099 0.000 2.356 81 G HA2 0.544 4.504 3.960 -0.000 0.000 0.281 81 G HA3 0.544 4.504 3.960 -0.000 0.000 0.281 81 G C -0.081 174.851 174.900 0.055 0.000 1.246 81 G CA -0.059 45.079 45.100 0.063 0.000 0.889 81 G HN 1.659 nan 8.290 nan 0.000 0.486 82 G N -1.807 107.008 108.800 0.026 0.000 3.445 82 G HA2 0.340 4.300 3.960 -0.000 0.000 0.634 82 G HA3 0.340 4.300 3.960 -0.000 0.000 0.634 82 G C -0.259 174.630 174.900 -0.018 0.000 0.909 82 G CA 0.428 45.528 45.100 -0.000 0.000 0.740 82 G HN 1.952 nan 8.290 nan 0.000 0.441 83 V N 4.757 124.651 119.914 -0.034 0.000 2.384 83 V HA 0.749 4.869 4.120 -0.000 0.000 0.287 83 V C 1.660 177.676 176.094 -0.130 0.000 1.020 83 V CA 1.305 63.567 62.300 -0.064 0.000 0.850 83 V CB 1.110 32.915 31.823 -0.029 0.000 0.987 83 V HN 1.981 nan 8.190 nan 0.000 0.436 84 T N 5.878 120.278 114.554 -0.256 0.000 1.745 84 T HA -0.301 4.049 4.350 -0.000 0.000 0.115 84 T C 0.674 175.138 174.700 -0.394 0.000 1.988 84 T CA 2.974 64.766 62.100 -0.514 0.000 0.936 84 T CB -0.682 67.525 68.868 -1.102 0.000 0.842 84 T HN 1.011 nan 8.240 nan 0.000 0.379 85 F N 1.295 121.251 119.950 0.009 0.000 2.916 85 F HA 0.749 5.276 4.527 -0.000 0.000 0.294 85 F C 1.224 177.029 175.800 0.008 0.000 1.189 85 F CA -0.527 57.477 58.000 0.007 0.000 1.369 85 F CB -1.189 37.815 39.000 0.007 0.000 0.961 85 F HN 0.698 nan 8.300 nan 0.000 0.508 86 A N 1.373 124.280 122.820 0.146 0.000 5.538 86 A HA 0.094 4.414 4.320 -0.000 0.000 0.361 86 A C 0.549 178.219 177.584 0.143 0.000 1.691 86 A CA 1.292 53.396 52.037 0.111 0.000 0.855 86 A CB -1.611 17.431 19.000 0.070 0.000 1.439 86 A HN 1.931 nan 8.150 nan 0.000 0.438 87 A N -2.002 120.872 122.820 0.090 0.000 2.562 87 A HA 0.602 4.922 4.320 -0.000 0.000 0.305 87 A C -0.371 177.236 177.584 0.038 0.000 1.059 87 A CA 0.241 52.319 52.037 0.069 0.000 0.835 87 A CB 0.684 19.726 19.000 0.069 0.000 1.299 87 A HN 1.058 nan 8.150 nan 0.000 0.392 88 R N 2.466 122.981 120.500 0.025 0.000 2.674 88 R HA 0.546 4.886 4.340 -0.000 0.000 0.266 88 R C -1.825 174.466 176.300 -0.016 0.000 1.016 88 R CA -1.956 54.148 56.100 0.006 0.000 1.062 88 R CB 0.810 31.114 30.300 0.007 0.000 1.142 88 R HN 0.392 nan 8.270 nan 0.000 0.517 89 P HA -0.288 nan 4.420 nan 0.000 0.217 89 P C -0.387 176.857 177.300 -0.094 0.000 1.148 89 P CA 1.222 64.285 63.100 -0.062 0.000 0.834 89 P CB -0.009 31.663 31.700 -0.048 0.000 0.783 90 Q N -1.115 118.653 119.800 -0.054 0.000 0.498 90 Q HA -0.292 4.048 4.340 -0.000 0.000 0.375 90 Q C -0.046 175.918 176.000 -0.060 0.000 1.080 90 Q CA 1.747 57.527 55.803 -0.039 0.000 0.270 90 Q CB -1.730 27.004 28.738 -0.006 0.000 5.580 90 Q HN 0.243 nan 8.270 nan 0.000 0.337 91 D N -1.337 119.058 120.400 -0.008 0.000 2.597 91 D HA 0.035 4.675 4.640 -0.000 0.000 0.261 91 D C 0.984 177.335 176.300 0.086 0.000 1.023 91 D CA 1.070 55.072 54.000 0.004 0.000 0.927 91 D CB 0.441 41.250 40.800 0.014 0.000 1.168 91 D HN 0.691 nan 8.370 nan 0.000 0.491 92 H N -0.031 119.026 119.070 -0.022 0.000 4.856 92 H HA -0.233 4.323 4.556 -0.000 0.000 0.059 92 H C 0.479 175.789 175.328 -0.030 0.000 0.596 92 H CA 1.135 57.168 56.048 -0.024 0.000 0.946 92 H CB -1.613 28.133 29.762 -0.026 0.000 0.453 92 H HN 0.212 nan 8.280 nan 0.000 0.801 93 S N 3.576 119.342 115.700 0.110 0.000 3.712 93 S HA -0.102 4.368 4.470 -0.000 0.000 0.442 93 S C 0.219 174.820 174.600 0.002 0.000 1.086 93 S CA 0.257 58.471 58.200 0.023 0.000 1.356 93 S CB 0.200 63.398 63.200 -0.003 0.000 0.876 93 S HN 0.231 nan 8.310 nan 0.000 0.547 94 Q N 3.218 123.010 119.800 -0.013 0.000 2.214 94 Q HA 0.384 4.724 4.340 -0.000 0.000 0.251 94 Q C -0.077 175.912 176.000 -0.019 0.000 0.936 94 Q CA -0.481 55.312 55.803 -0.016 0.000 0.894 94 Q CB 1.461 30.186 28.738 -0.022 0.000 1.252 94 Q HN 0.674 nan 8.270 nan 0.000 0.448 95 K N 1.361 121.752 120.400 -0.015 0.000 2.292 95 K HA 0.392 4.712 4.320 -0.000 0.000 0.257 95 K C -0.660 175.937 176.600 -0.005 0.000 0.940 95 K CA -0.548 55.728 56.287 -0.018 0.000 0.811 95 K CB 1.394 33.880 32.500 -0.023 0.000 1.120 95 K HN 0.499 nan 8.250 nan 0.000 0.428 96 V N 1.614 121.529 119.914 0.002 0.000 2.539 96 V HA 0.403 4.523 4.120 -0.000 0.000 0.292 96 V C 0.175 176.287 176.094 0.030 0.000 1.045 96 V CA -1.020 61.298 62.300 0.031 0.000 0.945 96 V CB 1.112 32.982 31.823 0.079 0.000 0.993 96 V HN 0.746 nan 8.190 nan 0.000 0.464 97 N N 2.881 121.606 118.700 0.042 0.000 2.344 97 N HA -0.019 4.721 4.740 -0.000 0.000 0.236 97 N C 1.026 176.580 175.510 0.074 0.000 1.279 97 N CA 0.592 53.667 53.050 0.042 0.000 0.882 97 N CB 0.825 39.335 38.487 0.039 0.000 1.110 97 N HN 0.946 nan 8.380 nan 0.000 0.436 98 K N 0.800 121.238 120.400 0.063 0.000 2.025 98 K HA -0.082 4.237 4.320 -0.000 0.000 0.207 98 K C 1.538 178.220 176.600 0.137 0.000 1.049 98 K CA 0.857 57.202 56.287 0.096 0.000 0.933 98 K CB 0.010 32.546 32.500 0.061 0.000 0.714 98 K HN 0.157 nan 8.250 nan 0.000 0.438 99 K N 1.077 121.528 120.400 0.085 0.000 2.025 99 K HA 0.044 4.364 4.320 -0.000 0.000 0.207 99 K C 2.047 178.688 176.600 0.067 0.000 1.049 99 K CA 1.595 57.921 56.287 0.065 0.000 0.933 99 K CB -0.267 32.256 32.500 0.038 0.000 0.714 99 K HN 0.310 nan 8.250 nan 0.000 0.438 100 M N -0.318 119.325 119.600 0.072 0.000 2.539 100 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 100 M C 1.604 177.963 176.300 0.098 0.000 1.069 100 M CA 1.054 56.391 55.300 0.062 0.000 1.081 100 M CB -0.135 32.498 32.600 0.056 0.000 1.412 100 M HN 0.100 nan 8.290 nan 0.000 0.482 101 Y N 0.881 121.184 120.300 0.005 0.000 2.201 101 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 101 Y C 2.067 177.968 175.900 0.001 0.000 1.119 101 Y CA 1.546 59.651 58.100 0.008 0.000 1.127 101 Y CB -0.173 38.298 38.460 0.020 0.000 1.019 101 Y HN 0.070 nan 8.280 nan 0.000 0.514 102 R N 0.531 120.928 120.500 -0.172 0.000 2.189 102 R HA 0.063 4.403 4.340 -0.000 0.000 0.218 102 R C 1.227 177.429 176.300 -0.162 0.000 1.074 102 R CA 0.567 56.518 56.100 -0.248 0.000 0.991 102 R CB -0.863 29.392 30.300 -0.076 0.000 0.883 102 R HN 0.344 nan 8.270 nan 0.000 0.457 103 G N 1.487 110.231 108.800 -0.093 0.000 2.265 103 G HA2 0.247 4.207 3.960 -0.000 0.000 0.240 103 G HA3 0.247 4.207 3.960 -0.000 0.000 0.240 103 G C 0.116 174.963 174.900 -0.088 0.000 1.270 103 G CA 0.137 45.201 45.100 -0.061 0.000 0.901 103 G HN 0.449 nan 8.290 nan 0.000 0.507 104 A N 1.878 124.665 122.820 -0.055 0.000 1.658 104 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 104 A C 0.788 178.324 177.584 -0.080 0.000 1.266 104 A CA 1.280 53.283 52.037 -0.058 0.000 0.697 104 A CB -1.321 17.608 19.000 -0.117 0.000 1.180 104 A HN 0.999 nan 8.150 nan 0.000 0.226 105 L N 1.561 122.756 121.223 -0.048 0.000 3.534 105 L HA 0.243 4.583 4.340 -0.000 0.000 0.174 105 L C 1.493 178.366 176.870 0.006 0.000 1.215 105 L CA 0.048 54.855 54.840 -0.056 0.000 0.857 105 L CB -0.288 41.696 42.059 -0.125 0.000 1.502 105 L HN 0.519 nan 8.230 nan 0.000 0.614 106 K N 1.412 121.805 120.400 -0.012 0.000 3.120 106 K HA 0.057 4.377 4.320 -0.000 0.000 0.275 106 K C 1.268 177.879 176.600 0.019 0.000 0.914 106 K CA -0.066 56.221 56.287 0.001 0.000 1.125 106 K CB -0.195 32.294 32.500 -0.018 0.000 1.053 106 K HN 0.201 nan 8.250 nan 0.000 0.450 107 S N 0.608 116.348 115.700 0.068 0.000 2.500 107 S HA -0.119 4.351 4.470 -0.000 0.000 0.239 107 S C 1.642 176.260 174.600 0.029 0.000 0.989 107 S CA 0.604 58.854 58.200 0.085 0.000 0.951 107 S CB -0.220 63.134 63.200 0.256 0.000 0.759 107 S HN 0.292 nan 8.310 nan 0.000 0.523 108 I N 2.080 122.667 120.570 0.027 0.000 2.113 108 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 108 I C 2.191 178.295 176.117 -0.022 0.000 1.057 108 I CA 1.109 62.408 61.300 -0.002 0.000 1.314 108 I CB -0.977 37.028 38.000 0.009 0.000 1.022 108 I HN 0.305 nan 8.210 nan 0.000 0.408 109 L N -0.170 121.041 121.223 -0.020 0.000 2.012 109 L HA -0.435 3.905 4.340 -0.000 0.000 0.236 109 L C 2.706 179.554 176.870 -0.037 0.000 1.099 109 L CA 2.773 57.596 54.840 -0.028 0.000 0.821 109 L CB -0.846 41.193 42.059 -0.033 0.000 0.918 109 L HN 0.404 nan 8.230 nan 0.000 0.445 110 S N -1.000 114.673 115.700 -0.046 0.000 2.359 110 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 110 S C 1.675 176.240 174.600 -0.059 0.000 1.035 110 S CA 1.769 59.937 58.200 -0.053 0.000 1.018 110 S CB -0.512 62.652 63.200 -0.060 0.000 0.876 110 S HN 0.689 nan 8.310 nan 0.000 0.448 111 E N 0.856 121.012 120.200 -0.074 0.000 1.998 111 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 111 E C 1.534 178.091 176.600 -0.071 0.000 1.003 111 E CA 1.198 57.539 56.400 -0.098 0.000 0.829 111 E CB -0.378 29.229 29.700 -0.155 0.000 0.777 111 E HN 0.442 nan 8.360 nan 0.000 0.460 112 L N 2.582 123.771 121.223 -0.056 0.000 2.798 112 L HA -0.016 4.324 4.340 -0.000 0.000 0.254 112 L C 1.966 178.820 176.870 -0.027 0.000 1.176 112 L CA -0.382 54.436 54.840 -0.036 0.000 0.991 112 L CB -0.489 41.558 42.059 -0.019 0.000 1.225 112 L HN 0.117 nan 8.230 nan 0.000 0.420 113 V N 2.007 121.901 119.914 -0.033 0.000 2.223 113 V HA -0.365 3.755 4.120 -0.000 0.000 0.253 113 V C 2.573 178.655 176.094 -0.020 0.000 1.061 113 V CA 2.687 64.971 62.300 -0.027 0.000 1.035 113 V CB -0.295 31.509 31.823 -0.031 0.000 0.653 113 V HN 0.846 nan 8.190 nan 0.000 0.454 114 R N -0.376 120.112 120.500 -0.020 0.000 2.339 114 R HA -0.004 4.336 4.340 -0.000 0.000 0.199 114 R C 1.639 177.933 176.300 -0.010 0.000 1.018 114 R CA 1.197 57.289 56.100 -0.014 0.000 1.036 114 R CB -0.246 30.045 30.300 -0.015 0.000 0.899 114 R HN 0.713 nan 8.270 nan 0.000 0.473 115 Q N 0.325 120.120 119.800 -0.009 0.000 2.341 115 Q HA 0.098 4.438 4.340 -0.000 0.000 0.173 115 Q C -0.591 175.412 176.000 0.005 0.000 0.659 115 Q CA -0.227 55.576 55.803 -0.001 0.000 0.776 115 Q CB 0.466 29.203 28.738 -0.003 0.000 1.108 115 Q HN 0.106 nan 8.270 nan 0.000 0.538 116 D N -0.052 120.350 120.400 0.004 0.000 2.308 116 D HA 0.326 4.966 4.640 -0.000 0.000 0.242 116 D C -0.639 175.661 176.300 -0.001 0.000 1.059 116 D CA -0.443 53.562 54.000 0.009 0.000 0.830 116 D CB 0.566 41.378 40.800 0.020 0.000 1.161 116 D HN 0.397 nan 8.370 nan 0.000 0.494 117 R N 2.716 123.216 120.500 -0.001 0.000 2.650 117 R HA 0.054 4.394 4.340 -0.000 0.000 0.034 117 R C -1.136 175.159 176.300 -0.007 0.000 0.504 117 R CA -0.387 55.708 56.100 -0.008 0.000 0.757 117 R CB -2.173 28.119 30.300 -0.014 0.000 0.786 117 R HN 0.325 nan 8.270 nan 0.000 0.612 118 L N -0.349 120.873 121.223 -0.001 0.000 2.357 118 L HA 0.833 5.173 4.340 -0.000 0.000 0.273 118 L C -0.465 176.404 176.870 -0.003 0.000 1.080 118 L CA -1.233 53.606 54.840 -0.001 0.000 0.803 118 L CB 0.897 42.959 42.059 0.006 0.000 1.174 118 L HN -0.074 nan 8.230 nan 0.000 0.443 119 I N 3.175 123.741 120.570 -0.006 0.000 2.468 119 I HA 0.552 4.722 4.170 -0.000 0.000 0.285 119 I C 0.213 176.323 176.117 -0.012 0.000 1.039 119 I CA -0.116 61.178 61.300 -0.011 0.000 1.074 119 I CB 1.734 39.725 38.000 -0.014 0.000 1.228 119 I HN 0.560 nan 8.210 nan 0.000 0.436 120 V N 5.148 125.052 119.914 -0.016 0.000 6.588 120 V HA 0.557 4.677 4.120 -0.000 0.000 0.141 120 V C -0.335 175.741 176.094 -0.031 0.000 1.365 120 V CA -0.489 61.800 62.300 -0.018 0.000 1.050 120 V CB 1.334 33.150 31.823 -0.012 0.000 2.186 120 V HN 0.334 nan 8.190 nan 0.000 0.316 121 V N 0.236 120.124 119.914 -0.043 0.000 3.159 121 V HA 0.338 4.458 4.120 -0.000 0.000 0.308 121 V C 0.257 176.262 176.094 -0.149 0.000 1.190 121 V CA -0.399 61.864 62.300 -0.061 0.000 1.037 121 V CB 1.891 33.711 31.823 -0.006 0.000 1.060 121 V HN 0.904 nan 8.190 nan 0.000 0.437 122 E N 0.408 120.494 120.200 -0.191 0.000 2.463 122 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 122 E C -0.651 175.614 176.600 -0.558 0.000 1.083 122 E CA -0.378 55.761 56.400 -0.436 0.000 0.872 122 E CB -0.227 29.317 29.700 -0.261 0.000 0.966 122 E HN 0.564 nan 8.360 nan 0.000 0.491 123 K N 0.437 120.678 120.400 -0.264 0.000 5.728 123 K HA -0.230 4.090 4.320 -0.000 0.000 0.427 123 K C 0.159 176.703 176.600 -0.094 0.000 1.056 123 K CA 0.638 56.820 56.287 -0.174 0.000 1.274 123 K CB -2.030 30.316 32.500 -0.257 0.000 1.831 123 K HN 0.458 nan 8.250 nan 0.000 0.384 124 F N -0.767 119.118 119.950 -0.107 0.000 2.163 124 F HA -0.038 4.489 4.527 -0.000 0.000 0.297 124 F C 2.101 177.887 175.800 -0.024 0.000 1.094 124 F CA 0.943 58.907 58.000 -0.060 0.000 1.290 124 F CB -0.761 38.210 39.000 -0.048 0.000 1.017 124 F HN 0.313 nan 8.300 nan 0.000 0.483 125 S N 0.467 115.535 115.700 -1.054 0.000 2.595 125 S HA 0.019 4.489 4.470 -0.000 0.000 0.235 125 S C 0.698 175.132 174.600 -0.277 0.000 0.974 125 S CA -0.006 57.790 58.200 -0.673 0.000 0.942 125 S CB -1.121 61.589 63.200 -0.817 0.000 0.766 125 S HN 0.119 nan 8.310 nan 0.000 0.536 126 V N 3.571 123.379 119.914 -0.176 0.000 2.557 126 V HA 0.002 4.122 4.120 -0.000 0.000 0.301 126 V C 0.887 176.970 176.094 -0.018 0.000 1.026 126 V CA 0.083 62.357 62.300 -0.044 0.000 1.137 126 V CB 0.061 31.926 31.823 0.070 0.000 0.917 126 V HN 0.507 nan 8.190 nan 0.000 0.484 127 E N 3.208 123.400 120.200 -0.013 0.000 2.478 127 E HA 0.054 4.404 4.350 -0.000 0.000 0.262 127 E C 1.334 177.944 176.600 0.016 0.000 1.243 127 E CA 0.244 56.642 56.400 -0.003 0.000 1.039 127 E CB 0.405 30.103 29.700 -0.003 0.000 0.983 127 E HN 0.753 nan 8.360 nan 0.000 0.479 128 A N 2.379 125.208 122.820 0.015 0.000 1.844 128 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 128 A C -1.448 176.150 177.584 0.024 0.000 1.217 128 A CA 1.355 53.405 52.037 0.022 0.000 0.644 128 A CB -1.365 17.645 19.000 0.017 0.000 0.850 128 A HN 0.489 nan 8.150 nan 0.000 0.456 129 P HA 0.446 nan 4.420 nan 0.000 0.210 129 P C -1.383 175.921 177.300 0.007 0.000 1.801 129 P CA -0.300 62.807 63.100 0.012 0.000 1.276 129 P CB 1.264 32.968 31.700 0.007 0.000 1.572 130 K N 0.963 121.369 120.400 0.009 0.000 2.482 130 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 130 K C 0.094 176.696 176.600 0.004 0.000 0.936 130 K CA -0.390 55.901 56.287 0.006 0.000 0.791 130 K CB 2.650 35.154 32.500 0.007 0.000 1.213 130 K HN 0.027 nan 8.250 nan 0.000 0.428 131 T N 1.049 115.601 114.554 -0.004 0.000 2.964 131 T HA 0.017 4.367 4.350 -0.000 0.000 0.249 131 T C 1.082 175.782 174.700 -0.001 0.000 1.000 131 T CA 0.680 62.774 62.100 -0.010 0.000 0.992 131 T CB 0.318 69.172 68.868 -0.023 0.000 1.087 131 T HN 0.576 nan 8.240 nan 0.000 0.489 132 K N 1.654 122.055 120.400 0.001 0.000 2.059 132 K HA -0.037 4.283 4.320 -0.000 0.000 0.212 132 K C 1.367 177.971 176.600 0.007 0.000 1.050 132 K CA 1.384 57.672 56.287 0.003 0.000 0.927 132 K CB -0.374 32.127 32.500 0.002 0.000 0.714 132 K HN 0.234 nan 8.250 nan 0.000 0.447 133 L N 1.326 122.554 121.223 0.008 0.000 2.627 133 L HA 0.178 4.518 4.340 -0.000 0.000 0.232 133 L C 1.625 178.509 176.870 0.022 0.000 1.150 133 L CA 0.552 55.399 54.840 0.011 0.000 0.917 133 L CB -1.025 41.037 42.059 0.004 0.000 1.104 133 L HN 0.287 nan 8.230 nan 0.000 0.445 134 L N 0.255 121.494 121.223 0.028 0.000 2.131 134 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 134 L C 2.527 179.427 176.870 0.051 0.000 1.092 134 L CA 1.098 55.968 54.840 0.050 0.000 0.759 134 L CB 0.024 42.100 42.059 0.029 0.000 0.903 134 L HN 0.354 nan 8.230 nan 0.000 0.435 135 A N -0.406 122.433 122.820 0.033 0.000 1.883 135 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 135 A C 2.048 179.650 177.584 0.030 0.000 1.186 135 A CA 1.939 53.994 52.037 0.030 0.000 0.624 135 A CB -0.559 18.453 19.000 0.020 0.000 0.822 135 A HN 0.591 nan 8.150 nan 0.000 0.444 136 Q N -0.398 119.416 119.800 0.023 0.000 2.096 136 Q HA -0.256 4.084 4.340 -0.000 0.000 0.208 136 Q C 2.008 178.022 176.000 0.023 0.000 0.993 136 Q CA 2.167 57.980 55.803 0.017 0.000 0.862 136 Q CB -0.265 28.477 28.738 0.007 0.000 0.915 136 Q HN 0.712 nan 8.270 nan 0.000 0.416 137 K N 0.198 120.620 120.400 0.036 0.000 2.228 137 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 137 K C 1.942 178.578 176.600 0.061 0.000 1.051 137 K CA 0.573 56.888 56.287 0.047 0.000 0.960 137 K CB 0.088 32.633 32.500 0.076 0.000 0.743 137 K HN 0.134 nan 8.250 nan 0.000 0.458 138 L N 0.718 121.979 121.223 0.064 0.000 2.109 138 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 138 L C 1.682 178.580 176.870 0.045 0.000 1.086 138 L CA 1.020 55.898 54.840 0.064 0.000 0.760 138 L CB -0.056 42.037 42.059 0.058 0.000 0.910 138 L HN -0.009 nan 8.230 nan 0.000 0.437 139 K N 0.343 120.763 120.400 0.034 0.000 2.515 139 K HA -0.145 4.175 4.320 -0.000 0.000 0.196 139 K C 1.417 178.031 176.600 0.023 0.000 1.038 139 K CA 0.793 57.096 56.287 0.025 0.000 0.967 139 K CB -0.535 31.977 32.500 0.019 0.000 0.780 139 K HN 0.428 nan 8.250 nan 0.000 0.483 140 D N -0.009 120.407 120.400 0.026 0.000 2.310 140 D HA -0.193 4.447 4.640 -0.000 0.000 0.212 140 D C 1.296 177.609 176.300 0.021 0.000 0.965 140 D CA 1.058 55.070 54.000 0.021 0.000 0.879 140 D CB -0.109 40.704 40.800 0.022 0.000 0.921 140 D HN 0.489 nan 8.370 nan 0.000 0.510 141 M N -4.441 115.175 119.600 0.026 0.000 2.289 141 M HA 0.636 5.116 4.480 -0.000 0.000 0.335 141 M C 1.160 177.475 176.300 0.024 0.000 0.961 141 M CA 0.277 55.592 55.300 0.025 0.000 1.018 141 M CB 1.331 33.949 32.600 0.031 0.000 1.678 141 M HN -0.046 nan 8.290 nan 0.000 0.589 142 A N 0.896 123.730 122.820 0.024 0.000 3.413 142 A HA -0.130 4.190 4.320 -0.000 0.000 0.268 142 A C -0.144 177.455 177.584 0.026 0.000 1.128 142 A CA 1.058 53.108 52.037 0.022 0.000 1.062 142 A CB -2.091 16.918 19.000 0.016 0.000 1.121 142 A HN 0.485 nan 8.150 nan 0.000 0.895 143 L N 1.088 122.331 121.223 0.034 0.000 2.259 143 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 143 L C 1.062 177.963 176.870 0.051 0.000 1.051 143 L CA 0.723 55.588 54.840 0.041 0.000 0.824 143 L CB 0.272 42.359 42.059 0.047 0.000 1.206 143 L HN 0.732 nan 8.230 nan 0.000 0.429 144 E N 1.119 121.346 120.200 0.045 0.000 3.592 144 E HA 0.148 4.498 4.350 -0.000 0.000 0.326 144 E C -0.182 176.450 176.600 0.054 0.000 0.745 144 E CA -0.470 55.959 56.400 0.049 0.000 1.407 144 E CB 0.120 29.841 29.700 0.035 0.000 2.564 144 E HN 0.271 nan 8.360 nan 0.000 0.527 145 D N 1.354 121.776 120.400 0.037 0.000 2.411 145 D HA -0.077 4.563 4.640 -0.000 0.000 0.226 145 D C 1.385 177.696 176.300 0.019 0.000 0.988 145 D CA 0.697 54.715 54.000 0.030 0.000 0.938 145 D CB -0.235 40.572 40.800 0.012 0.000 0.883 145 D HN 0.236 nan 8.370 nan 0.000 0.525 146 V N -1.684 118.249 119.914 0.033 0.000 3.458 146 V HA 0.066 4.186 4.120 -0.000 0.000 0.318 146 V C 1.179 177.311 176.094 0.064 0.000 1.182 146 V CA -0.150 62.166 62.300 0.027 0.000 1.303 146 V CB -1.617 30.227 31.823 0.035 0.000 1.073 146 V HN 0.199 nan 8.190 nan 0.000 0.418 147 L N -1.381 119.883 121.223 0.068 0.000 4.698 147 L HA -0.333 4.007 4.340 -0.000 0.000 0.053 147 L C 0.810 177.961 176.870 0.469 0.000 3.624 147 L CA 1.713 56.661 54.840 0.180 0.000 1.214 147 L CB -1.633 40.386 42.059 -0.067 0.000 3.190 147 L HN 1.019 nan 8.230 nan 0.000 0.946 148 I N -1.348 119.572 120.570 0.583 0.000 8.975 148 I HA -0.186 3.984 4.170 -0.000 0.000 0.126 148 I C -0.379 175.774 176.117 0.059 0.000 1.857 148 I CA 1.230 62.708 61.300 0.296 0.000 2.051 148 I CB -0.624 37.471 38.000 0.158 0.000 3.917 148 I HN 0.524 nan 8.210 nan 0.000 0.173 149 I N 2.722 123.146 120.570 -0.244 0.000 2.740 149 I HA 0.977 5.147 4.170 -0.000 0.000 0.303 149 I C 0.108 176.156 176.117 -0.115 0.000 1.044 149 I CA -0.481 60.596 61.300 -0.372 0.000 1.064 149 I CB 2.260 39.860 38.000 -0.667 0.000 1.249 149 I HN 0.737 nan 8.210 nan 0.000 0.433 150 T N 2.930 117.468 114.554 -0.027 0.000 2.895 150 T HA 0.710 5.060 4.350 -0.000 0.000 0.283 150 T C 0.203 174.931 174.700 0.047 0.000 1.014 150 T CA -0.568 61.583 62.100 0.086 0.000 1.037 150 T CB 1.562 70.633 68.868 0.338 0.000 1.006 150 T HN 1.008 nan 8.240 nan 0.000 0.468 151 G N 1.086 109.908 108.800 0.037 0.000 4.566 151 G HA2 0.334 4.294 3.960 -0.000 0.000 0.307 151 G HA3 0.334 4.294 3.960 -0.000 0.000 0.307 151 G C 0.639 175.550 174.900 0.018 0.000 1.383 151 G CA -0.630 44.481 45.100 0.019 0.000 0.910 151 G HN 0.828 nan 8.290 nan 0.000 0.538 152 E N 0.785 121.006 120.200 0.035 0.000 2.170 152 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 152 E C 0.613 177.220 176.600 0.012 0.000 0.981 152 E CA 0.078 56.482 56.400 0.006 0.000 0.830 152 E CB -0.095 29.599 29.700 -0.012 0.000 0.775 152 E HN 0.343 nan 8.360 nan 0.000 0.470 153 L N 1.817 123.058 121.223 0.030 0.000 3.418 153 L HA -0.130 4.210 4.340 -0.000 0.000 0.493 153 L C -1.184 175.704 176.870 0.029 0.000 1.315 153 L CA 1.056 55.911 54.840 0.026 0.000 0.885 153 L CB -1.653 40.414 42.059 0.014 0.000 1.727 153 L HN 0.391 nan 8.230 nan 0.000 0.837 154 D N 0.457 120.883 120.400 0.045 0.000 2.419 154 D HA 0.144 4.784 4.640 -0.000 0.000 0.219 154 D C 0.012 176.353 176.300 0.069 0.000 1.349 154 D CA -0.449 53.578 54.000 0.047 0.000 0.964 154 D CB 0.915 41.738 40.800 0.038 0.000 1.463 154 D HN 0.306 nan 8.370 nan 0.000 0.573 155 E N 2.368 122.602 120.200 0.057 0.000 2.614 155 E HA 0.037 4.387 4.350 -0.000 0.000 0.321 155 E C 0.298 176.937 176.600 0.065 0.000 1.354 155 E CA -0.033 56.403 56.400 0.060 0.000 1.469 155 E CB 0.068 29.793 29.700 0.041 0.000 1.197 155 E HN 0.289 nan 8.360 nan 0.000 0.497 156 N N 0.178 118.932 118.700 0.090 0.000 2.460 156 N HA 0.078 4.818 4.740 -0.000 0.000 0.296 156 N C 0.690 176.262 175.510 0.104 0.000 1.319 156 N CA -0.337 52.768 53.050 0.091 0.000 0.945 156 N CB 0.486 39.033 38.487 0.100 0.000 1.096 156 N HN 0.109 nan 8.380 nan 0.000 0.538 157 L N -1.220 120.068 121.223 0.108 0.000 2.610 157 L HA 0.299 4.639 4.340 -0.000 0.000 0.232 157 L C 1.302 178.258 176.870 0.143 0.000 1.149 157 L CA 0.984 55.882 54.840 0.097 0.000 0.872 157 L CB -1.189 40.916 42.059 0.077 0.000 0.992 157 L HN 0.357 nan 8.230 nan 0.000 0.447 158 F N 0.350 120.308 119.950 0.012 0.000 2.802 158 F HA 0.128 4.655 4.527 -0.000 0.000 0.300 158 F C 1.603 177.409 175.800 0.010 0.000 1.168 158 F CA 0.237 58.244 58.000 0.011 0.000 1.433 158 F CB -0.042 38.968 39.000 0.015 0.000 1.115 158 F HN 0.179 nan 8.300 nan 0.000 0.582 159 L N -0.012 121.185 121.223 -0.044 0.000 2.645 159 L HA 0.159 4.499 4.340 -0.000 0.000 0.235 159 L C 2.025 178.814 176.870 -0.136 0.000 1.150 159 L CA 0.449 55.223 54.840 -0.110 0.000 0.911 159 L CB -0.457 41.587 42.059 -0.025 0.000 1.077 159 L HN 0.147 nan 8.230 nan 0.000 0.438 160 A N -0.071 122.658 122.820 -0.152 0.000 2.248 160 A HA 0.125 4.445 4.320 -0.000 0.000 0.210 160 A C 1.348 178.848 177.584 -0.140 0.000 1.174 160 A CA 0.699 52.670 52.037 -0.110 0.000 0.750 160 A CB -0.556 18.406 19.000 -0.064 0.000 0.780 160 A HN 0.413 nan 8.150 nan 0.000 0.478 161 A N 0.462 123.148 122.820 -0.223 0.000 2.475 161 A HA 0.546 4.866 4.320 -0.000 0.000 0.293 161 A C 0.120 177.649 177.584 -0.092 0.000 1.252 161 A CA -0.141 51.791 52.037 -0.174 0.000 0.920 161 A CB -0.279 18.576 19.000 -0.241 0.000 1.125 161 A HN 0.291 nan 8.150 nan 0.000 0.528 162 R N 2.057 122.522 120.500 -0.057 0.000 2.473 162 R HA 0.496 4.836 4.340 -0.000 0.000 0.303 162 R C -0.898 175.392 176.300 -0.017 0.000 1.002 162 R CA -0.339 55.740 56.100 -0.034 0.000 0.884 162 R CB 1.433 31.714 30.300 -0.031 0.000 1.173 162 R HN 0.981 nan 8.270 nan 0.000 0.464 163 N N 0.292 118.989 118.700 -0.005 0.000 3.106 163 N HA 0.137 4.877 4.740 -0.000 0.000 0.253 163 N C 0.146 175.668 175.510 0.020 0.000 1.506 163 N CA -1.017 52.039 53.050 0.011 0.000 0.876 163 N CB 0.272 38.773 38.487 0.023 0.000 1.452 163 N HN 0.226 nan 8.380 nan 0.000 0.542 164 L N -0.787 120.455 121.223 0.033 0.000 2.051 164 L HA 0.033 4.373 4.340 -0.000 0.000 0.214 164 L C 0.028 176.964 176.870 0.110 0.000 1.076 164 L CA 2.265 57.135 54.840 0.050 0.000 0.758 164 L CB -0.886 41.200 42.059 0.046 0.000 0.890 164 L HN 0.922 nan 8.230 nan 0.000 0.433 165 H N -2.158 116.903 119.070 -0.014 0.000 5.748 165 H HA 0.175 4.731 4.556 -0.000 0.000 0.834 165 H C -0.355 174.949 175.328 -0.040 0.000 1.988 165 H CA -0.084 55.947 56.048 -0.029 0.000 1.497 165 H CB -0.075 29.650 29.762 -0.062 0.000 4.249 165 H HN 0.251 nan 8.280 nan 0.000 0.608 166 K N 1.628 122.174 120.400 0.243 0.000 2.836 166 K HA 0.267 4.587 4.320 -0.000 0.000 0.269 166 K C -0.681 176.093 176.600 0.291 0.000 2.221 166 K CA 0.108 56.494 56.287 0.165 0.000 1.199 166 K CB 0.646 33.203 32.500 0.096 0.000 2.572 166 K HN 0.039 nan 8.250 nan 0.000 0.395 167 V N 3.275 123.312 119.914 0.205 0.000 2.461 167 V HA 0.235 4.355 4.120 -0.000 0.000 0.275 167 V C -0.747 175.435 176.094 0.147 0.000 1.047 167 V CA -0.317 62.094 62.300 0.186 0.000 0.955 167 V CB 1.100 32.959 31.823 0.058 0.000 0.988 167 V HN 0.331 nan 8.190 nan 0.000 0.471 168 D N 3.109 123.588 120.400 0.131 0.000 2.505 168 D HA 0.442 5.082 4.640 -0.000 0.000 0.249 168 D C 0.442 176.678 176.300 -0.107 0.000 1.082 168 D CA -0.346 53.662 54.000 0.015 0.000 0.839 168 D CB 2.527 43.362 40.800 0.059 0.000 1.317 168 D HN 0.223 nan 8.370 nan 0.000 0.497 169 V N 4.251 124.103 119.914 -0.103 0.000 2.320 169 V HA 0.036 4.156 4.120 -0.000 0.000 0.219 169 V C 1.291 177.362 176.094 -0.037 0.000 1.055 169 V CA 0.510 62.765 62.300 -0.076 0.000 1.054 169 V CB -0.784 30.983 31.823 -0.093 0.000 0.671 169 V HN 0.825 nan 8.190 nan 0.000 0.474 170 R N -0.050 120.439 120.500 -0.019 0.000 3.946 170 R HA -0.192 4.148 4.340 -0.000 0.000 0.329 170 R C -0.580 175.726 176.300 0.009 0.000 1.209 170 R CA 0.841 56.936 56.100 -0.008 0.000 0.909 170 R CB -2.119 28.161 30.300 -0.033 0.000 1.355 170 R HN 0.678 nan 8.270 nan 0.000 0.539 171 D N 0.757 121.181 120.400 0.040 0.000 2.426 171 D HA 0.347 4.987 4.640 -0.000 0.000 0.271 171 D C 0.365 176.691 176.300 0.043 0.000 1.376 171 D CA 1.425 55.459 54.000 0.058 0.000 1.149 171 D CB 0.383 41.256 40.800 0.122 0.000 1.118 171 D HN 0.497 nan 8.370 nan 0.000 0.529 172 A N 0.757 123.594 122.820 0.027 0.000 2.415 172 A HA 0.436 4.756 4.320 -0.000 0.000 0.294 172 A C 1.340 178.939 177.584 0.024 0.000 1.019 172 A CA -0.289 51.764 52.037 0.027 0.000 0.603 172 A CB -0.068 18.951 19.000 0.031 0.000 1.382 172 A HN 0.272 nan 8.150 nan 0.000 0.483 173 T N -1.191 113.380 114.554 0.028 0.000 2.699 173 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 173 T C 1.326 176.054 174.700 0.046 0.000 1.036 173 T CA 1.651 63.771 62.100 0.034 0.000 1.147 173 T CB -0.947 67.943 68.868 0.037 0.000 0.862 173 T HN 2.079 nan 8.240 nan 0.000 0.446 174 G N 2.037 110.866 108.800 0.048 0.000 2.363 174 G HA2 0.432 4.392 3.960 -0.000 0.000 0.285 174 G HA3 0.432 4.392 3.960 -0.000 0.000 0.285 174 G C -0.693 174.240 174.900 0.055 0.000 1.084 174 G CA -0.304 44.834 45.100 0.063 0.000 1.216 174 G HN 0.650 nan 8.290 nan 0.000 0.429 175 I N 1.170 121.778 120.570 0.063 0.000 2.741 175 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 175 I C -2.035 174.087 176.117 0.009 0.000 1.482 175 I CA -1.119 60.193 61.300 0.021 0.000 1.050 175 I CB 2.346 40.339 38.000 -0.011 0.000 1.388 175 I HN 0.429 nan 8.210 nan 0.000 0.428 176 D N 7.611 127.963 120.400 -0.080 0.000 2.457 176 D HA 0.512 5.152 4.640 -0.000 0.000 0.240 176 D C -2.304 173.868 176.300 -0.213 0.000 1.041 176 D CA -1.953 51.925 54.000 -0.203 0.000 0.861 176 D CB 3.360 43.764 40.800 -0.660 0.000 1.394 176 D HN 0.251 nan 8.370 nan 0.000 0.473 177 P HA -0.193 nan 4.420 nan 0.000 0.217 177 P C 1.688 178.948 177.300 -0.066 0.000 1.151 177 P CA 1.668 64.705 63.100 -0.105 0.000 0.849 177 P CB 0.049 31.692 31.700 -0.095 0.000 0.787 178 V N -2.894 116.938 119.914 -0.137 0.000 2.313 178 V HA -0.341 3.779 4.120 -0.000 0.000 0.253 178 V C 1.970 178.110 176.094 0.078 0.000 1.070 178 V CA 2.692 64.974 62.300 -0.031 0.000 1.057 178 V CB -1.913 29.870 31.823 -0.066 0.000 0.653 178 V HN 0.082 nan 8.190 nan 0.000 0.450 179 S N 1.077 116.810 115.700 0.054 0.000 2.345 179 S HA 0.118 4.588 4.470 -0.000 0.000 0.219 179 S C 1.880 176.581 174.600 0.169 0.000 1.031 179 S CA 1.618 59.922 58.200 0.173 0.000 0.984 179 S CB -0.544 62.666 63.200 0.017 0.000 0.874 179 S HN 0.599 nan 8.310 nan 0.000 0.451 180 L N 0.993 122.236 121.223 0.033 0.000 2.197 180 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 180 L C 1.884 178.820 176.870 0.111 0.000 1.095 180 L CA 1.182 56.041 54.840 0.031 0.000 0.764 180 L CB -0.674 41.383 42.059 -0.004 0.000 0.897 180 L HN 0.326 nan 8.230 nan 0.000 0.436 181 I N -1.033 119.618 120.570 0.135 0.000 3.708 181 I HA 0.020 4.190 4.170 -0.000 0.000 0.302 181 I C 2.434 178.648 176.117 0.160 0.000 1.255 181 I CA 0.408 61.789 61.300 0.134 0.000 1.362 181 I CB -0.143 37.925 38.000 0.114 0.000 1.100 181 I HN 0.068 nan 8.210 nan 0.000 0.434 182 A N 0.864 123.830 122.820 0.242 0.000 2.209 182 A HA 0.099 4.419 4.320 -0.000 0.000 0.212 182 A C 0.511 178.104 177.584 0.015 0.000 1.158 182 A CA 0.860 52.990 52.037 0.155 0.000 0.742 182 A CB -0.367 18.759 19.000 0.210 0.000 0.790 182 A HN 0.241 nan 8.150 nan 0.000 0.472 183 F N -1.887 118.079 119.950 0.026 0.000 2.575 183 F HA 0.450 4.977 4.527 -0.000 0.000 0.330 183 F C 0.788 176.592 175.800 0.007 0.000 1.056 183 F CA -1.251 56.760 58.000 0.018 0.000 0.964 183 F CB 1.033 40.055 39.000 0.037 0.000 1.258 183 F HN -0.051 nan 8.300 nan 0.000 0.484 184 D N -0.124 120.383 120.400 0.177 0.000 2.110 184 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 184 D C -0.074 176.283 176.300 0.095 0.000 0.975 184 D CA 1.532 55.588 54.000 0.094 0.000 0.839 184 D CB 0.167 40.999 40.800 0.054 0.000 0.996 184 D HN 0.272 nan 8.370 nan 0.000 0.464 185 K N 0.572 121.041 120.400 0.114 0.000 2.646 185 K HA 0.310 4.630 4.320 -0.000 0.000 0.210 185 K C -1.222 175.418 176.600 0.067 0.000 1.020 185 K CA -0.339 55.993 56.287 0.075 0.000 1.040 185 K CB 2.549 35.082 32.500 0.056 0.000 1.253 185 K HN -0.167 nan 8.250 nan 0.000 0.532 186 V N 3.773 123.715 119.914 0.046 0.000 2.415 186 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 186 V C 0.779 176.872 176.094 -0.002 0.000 1.043 186 V CA -0.164 62.133 62.300 -0.004 0.000 1.149 186 V CB -0.540 31.270 31.823 -0.022 0.000 1.143 186 V HN 0.448 nan 8.190 nan 0.000 0.478 187 V N 4.484 124.404 119.914 0.010 0.000 2.416 187 V HA 0.014 4.134 4.120 -0.000 0.000 0.260 187 V C 1.394 177.490 176.094 0.003 0.000 1.018 187 V CA 0.227 62.537 62.300 0.016 0.000 1.120 187 V CB -0.575 31.271 31.823 0.038 0.000 1.081 187 V HN 0.764 nan 8.190 nan 0.000 0.474 188 M N 3.995 123.592 119.600 -0.005 0.000 2.073 188 M HA -0.106 4.374 4.480 -0.000 0.000 0.258 188 M C 1.790 178.085 176.300 -0.010 0.000 1.070 188 M CA 2.458 57.752 55.300 -0.011 0.000 1.103 188 M CB -0.765 31.828 32.600 -0.012 0.000 1.321 188 M HN 1.197 nan 8.290 nan 0.000 0.405 189 T N -2.264 112.283 114.554 -0.011 0.000 12.488 189 T HA -0.420 3.930 4.350 -0.000 0.000 0.373 189 T C 1.191 175.878 174.700 -0.022 0.000 1.479 189 T CA 1.859 63.947 62.100 -0.019 0.000 2.093 189 T CB -1.668 67.183 68.868 -0.028 0.000 2.477 189 T HN 1.413 nan 8.240 nan 0.000 0.344 190 A N 0.648 123.451 122.820 -0.028 0.000 2.070 190 A HA -0.189 4.131 4.320 -0.000 0.000 0.231 190 A C 0.537 178.105 177.584 -0.028 0.000 0.501 190 A CA 2.544 54.567 52.037 -0.024 0.000 1.119 190 A CB -2.523 16.468 19.000 -0.014 0.000 1.430 190 A HN 2.453 nan 8.150 nan 0.000 0.706 191 D N -3.142 117.243 120.400 -0.025 0.000 7.547 191 D HA 0.265 4.905 4.640 -0.000 0.000 0.255 191 D C 0.926 177.212 176.300 -0.023 0.000 2.090 191 D CA 2.642 56.627 54.000 -0.026 0.000 1.914 191 D CB -1.180 39.599 40.800 -0.035 0.000 0.809 191 D HN 2.407 nan 8.370 nan 0.000 0.513 192 A N 0.768 123.577 122.820 -0.020 0.000 4.320 192 A HA -0.389 3.931 4.320 -0.000 0.000 0.253 192 A C 2.073 179.650 177.584 -0.013 0.000 0.699 192 A CA 2.085 54.112 52.037 -0.016 0.000 1.188 192 A CB -1.588 17.401 19.000 -0.019 0.000 1.126 192 A HN 1.031 nan 8.150 nan 0.000 0.699 193 V N 0.190 120.096 119.914 -0.013 0.000 2.317 193 V HA -0.195 3.925 4.120 -0.000 0.000 0.251 193 V C 1.312 177.402 176.094 -0.006 0.000 1.065 193 V CA 2.564 64.859 62.300 -0.008 0.000 1.049 193 V CB -0.491 31.327 31.823 -0.008 0.000 0.651 193 V HN 0.666 nan 8.190 nan 0.000 0.450 194 K N 0.758 121.153 120.400 -0.009 0.000 2.383 194 K HA 0.266 4.586 4.320 -0.000 0.000 0.286 194 K C 0.160 176.757 176.600 -0.006 0.000 1.051 194 K CA 0.493 56.775 56.287 -0.008 0.000 0.974 194 K CB 0.657 33.150 32.500 -0.011 0.000 0.968 194 K HN 0.491 nan 8.250 nan 0.000 0.475 195 Q N 0.542 120.341 119.800 -0.003 0.000 3.155 195 Q HA 0.392 4.732 4.340 -0.000 0.000 0.274 195 Q C 0.478 176.480 176.000 0.004 0.000 1.049 195 Q CA -0.861 54.943 55.803 0.000 0.000 0.634 195 Q CB 0.472 29.211 28.738 0.002 0.000 3.817 195 Q HN 0.263 nan 8.270 nan 0.000 0.313 196 V N 0.673 120.592 119.914 0.008 0.000 4.875 196 V HA -0.108 4.012 4.120 -0.000 0.000 0.260 196 V C 1.535 177.638 176.094 0.016 0.000 1.090 196 V CA 0.766 63.074 62.300 0.014 0.000 0.710 196 V CB -0.434 31.399 31.823 0.016 0.000 1.136 196 V HN 0.773 nan 8.190 nan 0.000 0.336 197 E N -0.147 120.066 120.200 0.021 0.000 2.284 197 E HA -0.220 4.130 4.350 -0.000 0.000 0.200 197 E C 0.788 177.397 176.600 0.015 0.000 1.008 197 E CA 1.092 57.505 56.400 0.021 0.000 0.829 197 E CB 0.091 29.805 29.700 0.023 0.000 0.744 197 E HN 0.510 nan 8.360 nan 0.000 0.491 198 E N 0.335 120.543 120.200 0.013 0.000 2.542 198 E HA 0.005 4.355 4.350 -0.000 0.000 0.224 198 E C 0.605 177.210 176.600 0.007 0.000 1.110 198 E CA -0.136 56.272 56.400 0.012 0.000 1.350 198 E CB 0.409 30.118 29.700 0.015 0.000 1.302 198 E HN 0.380 nan 8.360 nan 0.000 0.435 199 M N -0.824 118.778 119.600 0.003 0.000 2.752 199 M HA 0.102 4.582 4.480 -0.000 0.000 0.214 199 M C -0.005 176.293 176.300 -0.003 0.000 1.123 199 M CA -0.136 55.163 55.300 -0.001 0.000 1.017 199 M CB -1.278 31.319 32.600 -0.005 0.000 1.785 199 M HN -0.061 nan 8.290 nan 0.000 0.499 200 L N 2.298 123.522 121.223 0.001 0.000 2.615 200 L HA 0.105 4.445 4.340 -0.000 0.000 0.284 200 L C 0.856 177.727 176.870 0.002 0.000 1.237 200 L CA 0.575 55.417 54.840 0.003 0.000 0.905 200 L CB 0.112 42.180 42.059 0.016 0.000 1.149 200 L HN 0.539 nan 8.230 nan 0.000 0.499 201 A N 0.000 122.819 122.820 -0.001 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 201 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486