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 1ub6_1_B DATA FIRST_RESID 2 DATA SEQUENCE AALTQSPVSN PVTLGTSASI ScRSTKSLLH SNGITYLYWY LQKPGQSPQL DATA SEQUENCE LIYQMSNLAS GVPNRFSSSG SGTDFTLRIN TVEAEDVGVY YcAQNLELPP DATA SEQUENCE TFGAGTKLEL KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNGYTcEA DATA SEQUENCE THKTSTSPIV KSF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.567 177.584 -0.029 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 A N 1.829 124.644 122.820 -0.009 0.000 2.289 3 A HA 0.751 5.071 4.320 -0.000 0.000 0.298 3 A C -0.544 177.041 177.584 0.002 0.000 1.208 3 A CA -0.253 51.783 52.037 -0.002 0.000 0.845 3 A CB 0.359 19.366 19.000 0.011 0.000 1.125 3 A HN 1.087 nan 8.150 nan 0.000 0.517 4 L N 2.620 123.839 121.223 -0.007 0.000 2.282 4 L HA 0.560 4.900 4.340 -0.000 0.000 0.288 4 L C 0.648 177.526 176.870 0.013 0.000 1.033 4 L CA 0.352 55.187 54.840 -0.009 0.000 0.807 4 L CB 2.012 44.027 42.059 -0.073 0.000 1.209 4 L HN 0.810 nan 8.230 nan 0.000 0.423 5 T N 0.862 115.431 114.554 0.025 0.000 2.824 5 T HA 0.775 5.125 4.350 -0.000 0.000 0.282 5 T C -0.578 174.145 174.700 0.038 0.000 0.993 5 T CA -0.824 61.295 62.100 0.031 0.000 0.967 5 T CB 1.429 70.315 68.868 0.030 0.000 0.960 5 T HN 0.568 nan 8.240 nan 0.000 0.441 6 Q N 1.490 121.311 119.800 0.036 0.000 2.484 6 Q HA 0.651 4.991 4.340 -0.000 0.000 0.285 6 Q C -0.509 175.510 176.000 0.032 0.000 1.097 6 Q CA -1.286 54.546 55.803 0.048 0.000 0.802 6 Q CB 2.148 30.914 28.738 0.048 0.000 1.444 6 Q HN 0.883 nan 8.270 nan 0.000 0.429 7 S N 0.234 115.954 115.700 0.033 0.000 2.592 7 S HA 0.252 4.722 4.470 -0.000 0.000 0.271 7 S C -1.721 172.882 174.600 0.005 0.000 1.326 7 S CA -0.970 57.240 58.200 0.017 0.000 1.024 7 S CB 0.775 63.985 63.200 0.017 0.000 0.921 7 S HN 0.529 nan 8.310 nan 0.000 0.527 8 P HA 0.006 nan 4.420 nan 0.000 0.221 8 P C 0.429 177.722 177.300 -0.011 0.000 1.150 8 P CA 0.962 64.054 63.100 -0.013 0.000 0.800 8 P CB -0.231 31.463 31.700 -0.010 0.000 0.787 9 V N -3.049 116.862 119.914 -0.004 0.000 2.841 9 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 9 V C -0.166 175.932 176.094 0.007 0.000 1.090 9 V CA -1.069 61.233 62.300 0.004 0.000 0.930 9 V CB 1.626 33.446 31.823 -0.005 0.000 1.014 9 V HN 0.147 nan 8.190 nan 0.000 0.425 10 S N 3.017 118.725 115.700 0.014 0.000 2.669 10 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 10 S C -0.037 174.568 174.600 0.008 0.000 1.225 10 S CA -0.556 57.645 58.200 0.003 0.000 0.991 10 S CB 0.463 63.656 63.200 -0.013 0.000 0.987 10 S HN 0.914 nan 8.310 nan 0.000 0.552 11 N N 2.280 120.981 118.700 0.001 0.000 2.508 11 N HA 0.286 5.026 4.740 -0.000 0.000 0.264 11 N C -2.493 173.030 175.510 0.022 0.000 1.216 11 N CA -1.246 51.809 53.050 0.009 0.000 0.943 11 N CB 0.309 38.797 38.487 0.001 0.000 1.113 11 N HN 0.562 nan 8.380 nan 0.000 0.447 12 P HA -0.045 nan 4.420 nan 0.000 0.262 12 P C -0.936 176.390 177.300 0.045 0.000 1.182 12 P CA 0.233 63.380 63.100 0.078 0.000 0.761 12 P CB 0.615 32.390 31.700 0.125 0.000 0.795 13 V N 3.962 123.897 119.914 0.034 0.000 2.495 13 V HA 0.228 4.348 4.120 -0.000 0.000 0.298 13 V C 0.656 176.746 176.094 -0.008 0.000 1.031 13 V CA -0.433 61.865 62.300 -0.002 0.000 0.871 13 V CB 1.730 33.535 31.823 -0.031 0.000 0.988 13 V HN 0.496 nan 8.190 nan 0.000 0.432 14 T N 6.053 120.596 114.554 -0.019 0.000 2.851 14 T HA 0.372 4.721 4.350 -0.000 0.000 0.298 14 T C 0.246 174.922 174.700 -0.041 0.000 0.977 14 T CA -0.174 61.908 62.100 -0.030 0.000 1.126 14 T CB 0.231 69.082 68.868 -0.028 0.000 0.916 14 T HN 0.365 nan 8.240 nan 0.000 0.529 15 L N 2.792 123.988 121.223 -0.045 0.000 2.525 15 L HA 0.241 4.581 4.340 -0.000 0.000 0.278 15 L C 1.687 178.528 176.870 -0.048 0.000 1.218 15 L CA 0.682 55.494 54.840 -0.047 0.000 0.878 15 L CB -0.074 41.957 42.059 -0.046 0.000 1.127 15 L HN 1.073 nan 8.230 nan 0.000 0.492 16 G N 1.293 110.061 108.800 -0.054 0.000 2.225 16 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 16 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 16 G C 0.300 175.164 174.900 -0.061 0.000 0.988 16 G CA 0.312 45.380 45.100 -0.054 0.000 0.625 16 G HN 0.800 nan 8.290 nan 0.000 0.527 17 T N -1.441 113.075 114.554 -0.064 0.000 2.937 17 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 17 T C 0.352 174.998 174.700 -0.090 0.000 1.012 17 T CA 0.385 62.445 62.100 -0.067 0.000 0.997 17 T CB 1.941 70.778 68.868 -0.053 0.000 1.136 17 T HN 0.480 nan 8.240 nan 0.000 0.551 18 S N 0.489 116.134 115.700 -0.092 0.000 2.584 18 S HA 0.667 5.137 4.470 -0.000 0.000 0.273 18 S C 0.047 174.576 174.600 -0.118 0.000 1.311 18 S CA -0.723 57.406 58.200 -0.120 0.000 1.034 18 S CB 0.678 63.812 63.200 -0.110 0.000 0.939 18 S HN 1.078 nan 8.310 nan 0.000 0.513 19 A N 2.029 124.755 122.820 -0.158 0.000 2.356 19 A HA 0.798 5.118 4.320 -0.000 0.000 0.323 19 A C -0.444 177.036 177.584 -0.172 0.000 1.119 19 A CA -0.677 51.267 52.037 -0.154 0.000 0.790 19 A CB 1.207 20.095 19.000 -0.187 0.000 1.273 19 A HN 0.638 nan 8.150 nan 0.000 0.452 20 S N 0.744 116.361 115.700 -0.138 0.000 2.532 20 S HA 0.630 5.099 4.470 -0.000 0.000 0.299 20 S C -0.842 173.691 174.600 -0.111 0.000 1.105 20 S CA -0.255 57.870 58.200 -0.126 0.000 1.018 20 S CB 0.911 64.066 63.200 -0.074 0.000 1.021 20 S HN 0.520 nan 8.310 nan 0.000 0.483 21 I N 3.114 123.606 120.570 -0.131 0.000 2.411 21 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 21 I C 0.418 176.599 176.117 0.106 0.000 1.012 21 I CA -0.448 60.824 61.300 -0.047 0.000 1.119 21 I CB 1.782 39.712 38.000 -0.117 0.000 1.261 21 I HN 0.665 nan 8.210 nan 0.000 0.448 22 S N 5.230 121.017 115.700 0.145 0.000 2.632 22 S HA 0.628 5.098 4.470 -0.000 0.000 0.267 22 S C -0.448 174.329 174.600 0.295 0.000 1.276 22 S CA -0.497 57.829 58.200 0.211 0.000 0.998 22 S CB 2.046 65.312 63.200 0.110 0.000 0.953 22 S HN 0.787 nan 8.310 nan 0.000 0.547 23 c N 1.955 120.734 118.600 0.299 0.000 3.181 23 c HA 0.768 5.338 4.570 -0.000 0.000 0.362 23 c C -1.056 173.178 174.090 0.239 0.000 1.125 23 c CA -0.516 55.947 56.329 0.225 0.000 1.265 23 c CB 1.144 43.719 42.510 0.109 0.000 1.632 23 c HN 1.215 nan 8.230 nan 0.000 0.525 24 R N 2.919 123.511 120.500 0.153 0.000 2.725 24 R HA 0.773 5.113 4.340 -0.000 0.000 0.277 24 R C -0.838 175.539 176.300 0.128 0.000 0.987 24 R CA 0.033 56.198 56.100 0.108 0.000 0.901 24 R CB 2.275 32.592 30.300 0.029 0.000 1.207 24 R HN 1.027 nan 8.270 nan 0.000 0.463 25 S N 0.537 116.330 115.700 0.155 0.000 2.568 25 S HA 0.202 4.672 4.470 -0.000 0.000 0.302 25 S C 0.847 175.486 174.600 0.064 0.000 1.082 25 S CA -0.309 57.967 58.200 0.127 0.000 1.009 25 S CB 1.781 65.109 63.200 0.215 0.000 1.069 25 S HN 0.724 nan 8.310 nan 0.000 0.500 26 T N -1.431 113.147 114.554 0.040 0.000 3.035 26 T HA 0.144 4.494 4.350 -0.000 0.000 0.268 26 T C 0.402 175.118 174.700 0.027 0.000 1.109 26 T CA 0.570 62.684 62.100 0.024 0.000 1.119 26 T CB -0.409 68.468 68.868 0.015 0.000 0.900 26 T HN 0.722 nan 8.240 nan 0.000 0.503 27 K N 0.922 121.348 120.400 0.043 0.000 2.469 27 K HA 0.484 4.804 4.320 -0.000 0.000 0.254 27 K C -0.689 175.962 176.600 0.084 0.000 0.939 27 K CA -0.647 55.668 56.287 0.047 0.000 0.812 27 K CB 2.292 34.811 32.500 0.032 0.000 1.301 27 K HN 0.016 nan 8.250 nan 0.000 0.433 28 S N 2.673 118.422 115.700 0.082 0.000 2.549 28 S HA 0.076 4.546 4.470 -0.000 0.000 0.286 28 S C 0.688 175.380 174.600 0.153 0.000 1.314 28 S CA -0.391 57.883 58.200 0.123 0.000 1.062 28 S CB 0.280 63.537 63.200 0.094 0.000 0.865 28 S HN 0.523 nan 8.310 nan 0.000 0.498 29 L N 4.774 126.133 121.223 0.227 0.000 2.607 29 L HA 0.370 4.710 4.340 -0.000 0.000 0.228 29 L C 0.445 177.451 176.870 0.226 0.000 1.123 29 L CA 0.320 55.278 54.840 0.196 0.000 0.890 29 L CB -0.363 41.783 42.059 0.144 0.000 1.103 29 L HN 0.625 nan 8.230 nan 0.000 0.468 30 L N 0.743 122.093 121.223 0.212 0.000 2.369 30 L HA 0.120 4.460 4.340 -0.000 0.000 0.279 30 L C 0.019 177.045 176.870 0.259 0.000 1.108 30 L CA 0.364 55.327 54.840 0.205 0.000 0.852 30 L CB -0.089 42.060 42.059 0.151 0.000 1.169 30 L HN 0.309 nan 8.230 nan 0.000 0.452 31 H N 2.648 121.836 119.070 0.196 0.000 2.488 31 H HA 0.102 4.658 4.556 0.000 0.000 0.347 31 H C 1.142 176.546 175.328 0.127 0.000 1.174 31 H CA 0.064 56.226 56.048 0.190 0.000 1.307 31 H CB 1.498 31.466 29.762 0.343 0.000 1.517 31 H HN 0.809 nan 8.280 nan 0.000 0.554 32 S N 1.738 117.422 115.700 -0.026 0.000 2.500 32 S HA -0.204 4.266 4.470 -0.000 0.000 0.239 32 S C 1.139 175.604 174.600 -0.225 0.000 0.989 32 S CA 1.075 59.196 58.200 -0.131 0.000 0.951 32 S CB -0.325 62.818 63.200 -0.096 0.000 0.759 32 S HN 0.789 nan 8.310 nan 0.000 0.523 33 N N 1.132 119.597 118.700 -0.391 0.000 2.383 33 N HA 0.227 4.967 4.740 -0.000 0.000 0.192 33 N C 1.243 176.724 175.510 -0.049 0.000 1.141 33 N CA 0.626 53.562 53.050 -0.189 0.000 0.851 33 N CB -0.538 37.854 38.487 -0.158 0.000 0.976 33 N HN 0.565 nan 8.380 nan 0.000 0.465 34 G N -0.159 108.631 108.800 -0.016 0.000 2.199 34 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 34 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 34 G C -0.133 174.775 174.900 0.014 0.000 0.982 34 G CA 0.259 45.366 45.100 0.011 0.000 0.632 34 G HN 0.395 nan 8.290 nan 0.000 0.529 35 I N 1.660 122.243 120.570 0.022 0.000 2.440 35 I HA 0.390 4.560 4.170 -0.000 0.000 0.294 35 I C 0.179 176.215 176.117 -0.136 0.000 0.995 35 I CA -0.375 60.852 61.300 -0.120 0.000 1.306 35 I CB 1.688 39.524 38.000 -0.272 0.000 1.407 35 I HN -0.020 nan 8.210 nan 0.000 0.501 36 T N 5.559 119.997 114.554 -0.193 0.000 2.781 36 T HA 0.286 4.636 4.350 -0.000 0.000 0.305 36 T C -0.317 174.249 174.700 -0.224 0.000 1.001 36 T CA -0.244 61.813 62.100 -0.072 0.000 0.950 36 T CB -0.153 68.737 68.868 0.036 0.000 0.955 36 T HN 0.191 nan 8.240 nan 0.000 0.471 37 Y N 3.793 124.117 120.300 0.040 0.000 2.603 37 Y HA 0.373 4.923 4.550 0.000 0.000 0.341 37 Y C 0.117 176.008 175.900 -0.015 0.000 1.272 37 Y CA -0.786 57.333 58.100 0.032 0.000 1.891 37 Y CB -0.359 38.116 38.460 0.025 0.000 1.910 37 Y HN 0.426 nan 8.280 nan 0.000 0.432 38 L N 3.460 124.663 121.223 -0.033 0.000 2.365 38 L HA 0.619 4.959 4.340 -0.000 0.000 0.273 38 L C -1.084 175.787 176.870 0.002 0.000 1.000 38 L CA -1.243 53.475 54.840 -0.203 0.000 0.819 38 L CB 1.011 42.707 42.059 -0.605 0.000 1.284 38 L HN 0.297 nan 8.230 nan 0.000 0.418 39 Y N 1.385 121.573 120.300 -0.186 0.000 2.581 39 Y HA 0.839 5.389 4.550 -0.000 0.000 0.345 39 Y C -1.893 173.958 175.900 -0.081 0.000 1.036 39 Y CA -1.512 56.598 58.100 0.017 0.000 1.042 39 Y CB 1.176 39.739 38.460 0.172 0.000 1.289 39 Y HN 0.572 nan 8.280 nan 0.000 0.471 40 W N 2.410 123.840 121.300 0.218 0.000 2.819 40 W HA 0.621 5.281 4.660 -0.000 0.000 0.337 40 W C -1.421 175.260 176.519 0.269 0.000 1.077 40 W CA -0.888 56.526 57.345 0.114 0.000 1.226 40 W CB 1.694 31.223 29.460 0.115 0.000 1.419 40 W HN 0.621 nan 8.180 nan 0.000 0.502 41 Y N 0.888 121.421 120.300 0.387 0.000 2.609 41 Y HA 0.878 5.428 4.550 -0.000 0.000 0.342 41 Y C -1.686 174.329 175.900 0.191 0.000 1.058 41 Y CA -2.044 56.208 58.100 0.253 0.000 1.055 41 Y CB 1.098 39.681 38.460 0.205 0.000 1.292 41 Y HN 0.329 nan 8.280 nan 0.000 0.476 42 L N 2.420 123.772 121.223 0.216 0.000 2.365 42 L HA 0.618 4.958 4.340 -0.000 0.000 0.273 42 L C -1.168 175.743 176.870 0.069 0.000 1.000 42 L CA -0.709 54.082 54.840 -0.083 0.000 0.819 42 L CB 2.195 44.058 42.059 -0.327 0.000 1.284 42 L HN 0.857 nan 8.230 nan 0.000 0.418 43 Q N 3.652 123.487 119.800 0.058 0.000 2.401 43 Q HA 0.445 4.785 4.340 -0.000 0.000 0.260 43 Q C -1.347 174.674 176.000 0.034 0.000 1.034 43 Q CA -0.277 55.599 55.803 0.121 0.000 0.737 43 Q CB 0.990 29.911 28.738 0.305 0.000 1.227 43 Q HN 0.635 nan 8.270 nan 0.000 0.488 44 K N 3.733 124.139 120.400 0.010 0.000 2.098 44 K HA 0.421 4.741 4.320 -0.000 0.000 0.257 44 K C -2.333 174.285 176.600 0.031 0.000 0.999 44 K CA -2.033 54.260 56.287 0.011 0.000 0.924 44 K CB 0.607 33.111 32.500 0.007 0.000 1.028 44 K HN 0.433 nan 8.250 nan 0.000 0.466 45 P HA -0.023 nan 4.420 nan 0.000 0.259 45 P C -0.167 177.149 177.300 0.027 0.000 1.211 45 P CA 0.802 63.926 63.100 0.039 0.000 0.810 45 P CB 0.128 31.850 31.700 0.038 0.000 0.815 46 G N 2.284 111.100 108.800 0.028 0.000 2.326 46 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.286 46 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.286 46 G C -0.333 174.573 174.900 0.010 0.000 1.096 46 G CA -0.439 44.671 45.100 0.017 0.000 1.003 46 G HN 0.541 nan 8.290 nan 0.000 0.503 47 Q N -1.258 118.548 119.800 0.010 0.000 2.630 47 Q HA 0.617 4.957 4.340 -0.000 0.000 0.295 47 Q C -0.408 175.589 176.000 -0.005 0.000 0.944 47 Q CA -0.627 55.177 55.803 0.001 0.000 0.766 47 Q CB 1.528 30.268 28.738 0.004 0.000 1.471 47 Q HN 0.396 nan 8.270 nan 0.000 0.416 48 S N 0.599 116.289 115.700 -0.016 0.000 2.601 48 S HA 0.450 4.920 4.470 -0.000 0.000 0.271 48 S C -2.349 172.234 174.600 -0.029 0.000 1.305 48 S CA -1.037 57.143 58.200 -0.034 0.000 1.022 48 S CB 0.404 63.578 63.200 -0.044 0.000 0.940 48 S HN 0.204 nan 8.310 nan 0.000 0.525 49 P HA 0.100 nan 4.420 nan 0.000 0.266 49 P C -1.211 176.081 177.300 -0.014 0.000 1.195 49 P CA 0.132 63.213 63.100 -0.031 0.000 0.768 49 P CB 0.229 31.799 31.700 -0.217 0.000 0.838 50 Q N 2.444 122.282 119.800 0.063 0.000 2.310 50 Q HA 0.383 4.723 4.340 -0.000 0.000 0.270 50 Q C -1.137 174.936 176.000 0.121 0.000 1.025 50 Q CA -1.072 54.760 55.803 0.048 0.000 0.772 50 Q CB 1.044 29.789 28.738 0.013 0.000 1.253 50 Q HN 0.275 nan 8.270 nan 0.000 0.450 51 L N 4.403 125.691 121.223 0.108 0.000 2.490 51 L HA 0.057 4.397 4.340 -0.000 0.000 0.274 51 L C -0.365 176.596 176.870 0.153 0.000 1.201 51 L CA 0.875 55.831 54.840 0.193 0.000 0.869 51 L CB 0.475 42.609 42.059 0.124 0.000 1.123 51 L HN 0.937 nan 8.230 nan 0.000 0.484 52 L N 4.480 125.835 121.223 0.220 0.000 2.541 52 L HA 0.372 4.712 4.340 -0.000 0.000 0.187 52 L C 0.080 177.062 176.870 0.187 0.000 1.098 52 L CA 0.079 54.975 54.840 0.095 0.000 0.846 52 L CB 0.296 42.383 42.059 0.046 0.000 1.151 52 L HN 0.474 nan 8.230 nan 0.000 0.492 53 I N -0.744 120.031 120.570 0.342 0.000 2.686 53 I HA 0.257 4.427 4.170 -0.000 0.000 0.295 53 I C -1.474 174.935 176.117 0.486 0.000 1.114 53 I CA -0.855 60.660 61.300 0.358 0.000 1.038 53 I CB 2.471 40.662 38.000 0.318 0.000 1.238 53 I HN -0.019 nan 8.210 nan 0.000 0.420 54 Y N 1.959 122.384 120.300 0.209 0.000 2.576 54 Y HA 0.519 5.069 4.550 0.000 0.000 0.346 54 Y C -0.044 175.912 175.900 0.093 0.000 1.018 54 Y CA -1.541 56.665 58.100 0.176 0.000 1.050 54 Y CB 1.075 39.588 38.460 0.090 0.000 1.280 54 Y HN 0.673 nan 8.280 nan 0.000 0.474 55 Q N 3.943 123.786 119.800 0.072 0.000 2.453 55 Q HA -0.305 4.035 4.340 -0.000 0.000 0.294 55 Q C 0.599 176.512 176.000 -0.145 0.000 1.295 55 Q CA 0.867 56.579 55.803 -0.152 0.000 0.853 55 Q CB -0.732 27.857 28.738 -0.248 0.000 1.193 55 Q HN 1.005 nan 8.270 nan 0.000 0.461 56 M N -2.682 116.899 119.600 -0.031 0.000 2.801 56 M HA -0.342 4.138 4.480 -0.000 0.000 0.146 56 M C 0.729 177.071 176.300 0.069 0.000 0.699 56 M CA 2.720 58.041 55.300 0.035 0.000 0.556 56 M CB -1.767 30.836 32.600 0.006 0.000 2.050 56 M HN 0.694 nan 8.290 nan 0.000 0.258 57 S N -0.952 114.728 115.700 -0.034 0.000 3.031 57 S HA 0.366 4.836 4.470 -0.000 0.000 0.253 57 S C -0.197 174.338 174.600 -0.109 0.000 0.996 57 S CA -0.638 57.543 58.200 -0.032 0.000 1.098 57 S CB 0.221 63.412 63.200 -0.015 0.000 1.042 57 S HN 0.475 nan 8.310 nan 0.000 0.593 58 N N 2.005 120.553 118.700 -0.253 0.000 2.444 58 N HA 0.443 5.183 4.740 -0.000 0.000 0.262 58 N C -1.216 174.176 175.510 -0.196 0.000 0.974 58 N CA -0.406 52.415 53.050 -0.382 0.000 0.933 58 N CB 1.537 39.438 38.487 -0.977 0.000 1.137 58 N HN 0.183 nan 8.380 nan 0.000 0.498 59 L N 1.607 122.825 121.223 -0.010 0.000 2.417 59 L HA 0.335 4.675 4.340 -0.000 0.000 0.268 59 L C 0.993 177.990 176.870 0.211 0.000 1.158 59 L CA -0.324 54.579 54.840 0.106 0.000 0.819 59 L CB 0.297 42.411 42.059 0.093 0.000 1.112 59 L HN 0.481 nan 8.230 nan 0.000 0.458 60 A N 2.039 124.998 122.820 0.232 0.000 2.327 60 A HA 0.531 4.851 4.320 -0.000 0.000 0.283 60 A C 0.430 178.086 177.584 0.119 0.000 1.127 60 A CA -0.423 51.743 52.037 0.215 0.000 0.810 60 A CB 0.118 19.209 19.000 0.152 0.000 1.066 60 A HN 0.697 nan 8.150 nan 0.000 0.492 61 S N 0.335 116.091 115.700 0.094 0.000 2.561 61 S HA 0.360 4.830 4.470 -0.000 0.000 0.294 61 S C 1.543 176.170 174.600 0.046 0.000 1.294 61 S CA 1.258 59.496 58.200 0.063 0.000 1.055 61 S CB 0.370 63.597 63.200 0.045 0.000 0.819 61 S HN 2.201 nan 8.310 nan 0.000 0.503 62 G N 1.325 110.152 108.800 0.045 0.000 2.241 62 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 62 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 62 G C 0.114 175.041 174.900 0.044 0.000 0.998 62 G CA 0.004 45.127 45.100 0.038 0.000 0.621 62 G HN 0.781 nan 8.290 nan 0.000 0.519 63 V N 4.477 124.419 119.914 0.047 0.000 2.427 63 V HA 0.415 4.535 4.120 -0.000 0.000 0.268 63 V C -0.725 175.443 176.094 0.123 0.000 1.046 63 V CA -1.015 61.311 62.300 0.044 0.000 0.970 63 V CB 1.037 32.861 31.823 0.002 0.000 1.001 63 V HN 0.357 nan 8.190 nan 0.000 0.476 64 P HA 0.072 nan 4.420 nan 0.000 0.270 64 P C 0.377 177.809 177.300 0.220 0.000 1.223 64 P CA -0.317 62.898 63.100 0.193 0.000 0.785 64 P CB 0.475 32.297 31.700 0.203 0.000 0.923 65 N N 1.158 119.930 118.700 0.121 0.000 2.515 65 N HA -0.049 4.691 4.740 -0.000 0.000 0.191 65 N C 1.072 176.606 175.510 0.040 0.000 1.182 65 N CA -0.309 52.795 53.050 0.089 0.000 0.879 65 N CB -0.190 38.326 38.487 0.048 0.000 0.984 65 N HN 0.316 nan 8.380 nan 0.000 0.453 66 R N -0.259 120.245 120.500 0.006 0.000 2.235 66 R HA 0.054 4.394 4.340 -0.000 0.000 0.213 66 R C -0.251 175.863 176.300 -0.311 0.000 1.059 66 R CA 0.595 56.590 56.100 -0.176 0.000 0.997 66 R CB -0.047 30.086 30.300 -0.278 0.000 0.884 66 R HN 0.198 nan 8.270 nan 0.000 0.462 67 F N 0.601 120.528 119.950 -0.039 0.000 2.394 67 F HA 0.205 4.732 4.527 -0.000 0.000 0.340 67 F C 0.587 176.342 175.800 -0.074 0.000 1.105 67 F CA -0.295 57.664 58.000 -0.069 0.000 1.124 67 F CB 1.574 40.556 39.000 -0.030 0.000 1.145 67 F HN -0.128 nan 8.300 nan 0.000 0.505 68 S N 0.920 116.639 115.700 0.033 0.000 2.565 68 S HA 0.717 5.187 4.470 -0.000 0.000 0.269 68 S C -1.113 173.445 174.600 -0.070 0.000 1.153 68 S CA -0.898 57.299 58.200 -0.005 0.000 0.835 68 S CB 1.726 64.913 63.200 -0.022 0.000 1.122 68 S HN 0.617 nan 8.310 nan 0.000 0.462 69 S N 0.698 116.389 115.700 -0.014 0.000 2.541 69 S HA 0.902 5.372 4.470 -0.000 0.000 0.280 69 S C -0.831 173.837 174.600 0.113 0.000 1.112 69 S CA -0.009 58.212 58.200 0.034 0.000 0.925 69 S CB 1.236 64.527 63.200 0.152 0.000 1.067 69 S HN 1.759 nan 8.310 nan 0.000 0.479 70 S N 2.187 117.984 115.700 0.161 0.000 2.671 70 S HA 1.033 5.503 4.470 -0.000 0.000 0.277 70 S C -0.025 174.722 174.600 0.246 0.000 1.165 70 S CA -0.341 57.956 58.200 0.161 0.000 0.822 70 S CB 1.040 64.290 63.200 0.083 0.000 1.150 70 S HN 1.942 nan 8.310 nan 0.000 0.479 71 G N 0.300 109.216 108.800 0.193 0.000 2.361 71 G HA2 0.438 4.398 3.960 -0.000 0.000 0.305 71 G HA3 0.438 4.398 3.960 -0.000 0.000 0.305 71 G C -0.350 174.601 174.900 0.086 0.000 1.367 71 G CA -0.103 45.078 45.100 0.136 0.000 0.951 71 G HN 1.618 nan 8.290 nan 0.000 0.615 72 S N -0.999 114.646 115.700 -0.092 0.000 2.298 72 S HA 0.637 5.107 4.470 -0.000 0.000 0.245 72 S C 1.881 176.473 174.600 -0.012 0.000 1.230 72 S CA 0.920 59.084 58.200 -0.061 0.000 1.009 72 S CB 0.656 63.783 63.200 -0.122 0.000 1.019 72 S HN 2.074 nan 8.310 nan 0.000 0.459 73 G N -0.406 108.390 108.800 -0.007 0.000 2.683 73 G HA2 0.159 4.119 3.960 -0.000 0.000 0.213 73 G HA3 0.159 4.119 3.960 -0.000 0.000 0.213 73 G C 1.160 176.114 174.900 0.090 0.000 1.142 73 G CA 0.851 46.037 45.100 0.143 0.000 0.793 73 G HN 0.897 nan 8.290 nan 0.000 0.534 74 T N -3.077 111.307 114.554 -0.283 0.000 2.958 74 T HA 0.244 4.594 4.350 -0.000 0.000 0.256 74 T C -0.209 174.061 174.700 -0.716 0.000 0.983 74 T CA -0.133 61.774 62.100 -0.321 0.000 0.924 74 T CB 0.726 69.516 68.868 -0.130 0.000 1.136 74 T HN 0.055 nan 8.240 nan 0.000 0.506 75 D N 0.725 120.507 120.400 -1.029 0.000 2.593 75 D HA 0.617 5.256 4.640 -0.000 0.000 0.251 75 D C -1.334 174.440 176.300 -0.878 0.000 1.140 75 D CA -0.453 53.103 54.000 -0.741 0.000 0.855 75 D CB 1.353 41.965 40.800 -0.313 0.000 1.267 75 D HN 0.246 nan 8.370 nan 0.000 0.532 76 F N 0.139 120.150 119.950 0.102 0.000 2.611 76 F HA 0.724 5.251 4.527 -0.000 0.000 0.324 76 F C 0.208 176.159 175.800 0.252 0.000 1.061 76 F CA -0.915 57.196 58.000 0.184 0.000 0.954 76 F CB 2.093 41.235 39.000 0.236 0.000 1.301 76 F HN -0.037 nan 8.300 nan 0.000 0.482 77 T N 2.495 117.312 114.554 0.439 0.000 2.928 77 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 77 T C -1.471 173.253 174.700 0.040 0.000 1.000 77 T CA -0.429 61.810 62.100 0.232 0.000 0.989 77 T CB 1.624 70.545 68.868 0.089 0.000 1.005 77 T HN 0.519 nan 8.240 nan 0.000 0.442 78 L N 3.849 124.877 121.223 -0.325 0.000 2.292 78 L HA 0.662 5.002 4.340 -0.000 0.000 0.284 78 L C -0.266 176.360 176.870 -0.406 0.000 1.065 78 L CA -0.059 54.314 54.840 -0.779 0.000 0.806 78 L CB 0.483 41.561 42.059 -1.635 0.000 1.175 78 L HN 0.536 nan 8.230 nan 0.000 0.431 79 R N 5.676 125.996 120.500 -0.299 0.000 2.562 79 R HA 0.689 5.029 4.340 -0.000 0.000 0.298 79 R C -1.229 174.895 176.300 -0.294 0.000 0.961 79 R CA -0.595 55.361 56.100 -0.240 0.000 0.881 79 R CB 1.820 32.026 30.300 -0.156 0.000 1.159 79 R HN 0.635 nan 8.270 nan 0.000 0.450 80 I N 3.342 123.702 120.570 -0.349 0.000 2.439 80 I HA 0.227 4.397 4.170 -0.000 0.000 0.283 80 I C -0.237 175.661 176.117 -0.364 0.000 1.023 80 I CA -0.747 60.243 61.300 -0.517 0.000 1.100 80 I CB 1.508 39.150 38.000 -0.596 0.000 1.238 80 I HN 0.682 nan 8.210 nan 0.000 0.445 81 N N 2.850 121.352 118.700 -0.329 0.000 2.482 81 N HA 0.293 5.033 4.740 -0.000 0.000 0.279 81 N C -0.245 175.144 175.510 -0.202 0.000 1.182 81 N CA -0.499 52.422 53.050 -0.215 0.000 0.969 81 N CB 1.230 39.623 38.487 -0.157 0.000 1.201 81 N HN 0.472 nan 8.380 nan 0.000 0.523 82 T N -0.575 113.896 114.554 -0.139 0.000 3.549 82 T HA -0.143 4.207 4.350 -0.000 0.000 0.398 82 T C 0.122 174.749 174.700 -0.121 0.000 0.766 82 T CA 0.163 62.197 62.100 -0.109 0.000 2.007 82 T CB -1.708 67.106 68.868 -0.089 0.000 1.727 82 T HN 0.466 nan 8.240 nan 0.000 0.693 83 V N 1.699 121.535 119.914 -0.130 0.000 2.584 83 V HA 0.013 4.133 4.120 -0.000 0.000 0.303 83 V C 1.060 177.114 176.094 -0.066 0.000 1.035 83 V CA 0.695 62.925 62.300 -0.118 0.000 1.172 83 V CB 0.425 32.185 31.823 -0.104 0.000 0.896 83 V HN 0.542 nan 8.190 nan 0.000 0.486 84 E N 3.308 123.484 120.200 -0.040 0.000 2.212 84 E HA 0.555 4.905 4.350 -0.000 0.000 0.270 84 E C 0.990 177.596 176.600 0.009 0.000 0.956 84 E CA -0.230 56.163 56.400 -0.011 0.000 0.825 84 E CB 1.558 31.262 29.700 0.008 0.000 1.167 84 E HN 0.646 nan 8.360 nan 0.000 0.400 85 A N 2.197 125.018 122.820 0.002 0.000 1.986 85 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 85 A C 1.789 179.390 177.584 0.029 0.000 1.171 85 A CA 2.044 54.083 52.037 0.003 0.000 0.640 85 A CB -0.756 18.236 19.000 -0.014 0.000 0.811 85 A HN 0.779 nan 8.150 nan 0.000 0.451 86 E N -0.401 119.824 120.200 0.043 0.000 2.478 86 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 86 E C 0.287 176.956 176.600 0.114 0.000 1.046 86 E CA 0.871 57.310 56.400 0.064 0.000 0.870 86 E CB -0.239 29.498 29.700 0.062 0.000 0.818 86 E HN 0.478 nan 8.360 nan 0.000 0.527 87 D N 1.650 122.135 120.400 0.141 0.000 2.363 87 D HA -0.029 4.611 4.640 -0.000 0.000 0.220 87 D C 0.857 177.327 176.300 0.284 0.000 0.994 87 D CA 0.421 54.574 54.000 0.255 0.000 0.890 87 D CB 0.150 41.079 40.800 0.216 0.000 0.906 87 D HN 0.213 nan 8.370 nan 0.000 0.530 88 V N -1.276 118.740 119.914 0.171 0.000 2.901 88 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 88 V C 0.803 176.989 176.094 0.152 0.000 1.084 88 V CA 0.227 62.624 62.300 0.163 0.000 1.184 88 V CB 0.636 32.510 31.823 0.085 0.000 0.941 88 V HN 0.278 nan 8.190 nan 0.000 0.493 89 G N 2.368 111.266 108.800 0.162 0.000 2.352 89 G HA2 0.382 4.342 3.960 -0.000 0.000 0.283 89 G HA3 0.382 4.342 3.960 -0.000 0.000 0.283 89 G C -1.332 173.602 174.900 0.056 0.000 1.308 89 G CA -0.273 44.859 45.100 0.053 0.000 0.892 89 G HN 1.415 nan 8.290 nan 0.000 0.504 90 V N 0.638 120.507 119.914 -0.074 0.000 2.409 90 V HA 0.579 4.699 4.120 -0.000 0.000 0.291 90 V C -1.096 174.822 176.094 -0.294 0.000 1.020 90 V CA -0.721 61.514 62.300 -0.108 0.000 0.848 90 V CB 1.085 32.829 31.823 -0.132 0.000 0.990 90 V HN 0.576 nan 8.190 nan 0.000 0.430 91 Y N 4.152 124.359 120.300 -0.156 0.000 2.341 91 Y HA 0.595 5.145 4.550 -0.000 0.000 0.340 91 Y C -0.310 175.470 175.900 -0.200 0.000 0.997 91 Y CA -0.677 57.393 58.100 -0.049 0.000 1.149 91 Y CB 0.967 39.465 38.460 0.063 0.000 1.171 91 Y HN 0.536 nan 8.280 nan 0.000 0.494 92 Y N 2.131 122.344 120.300 -0.145 0.000 2.377 92 Y HA 0.516 5.066 4.550 -0.000 0.000 0.339 92 Y C 0.316 175.954 175.900 -0.436 0.000 1.011 92 Y CA -1.225 56.623 58.100 -0.419 0.000 1.093 92 Y CB 1.191 38.975 38.460 -1.125 0.000 1.201 92 Y HN 0.713 nan 8.280 nan 0.000 0.455 93 c N 0.914 119.301 118.600 -0.355 0.000 2.358 93 c HA 1.031 5.601 4.570 -0.000 0.000 0.354 93 c C 0.046 173.790 174.090 -0.575 0.000 1.183 93 c CA -0.661 55.141 56.329 -0.878 0.000 2.150 93 c CB 0.484 42.218 42.510 -1.294 0.000 2.361 93 c HN 1.058 nan 8.230 nan 0.000 0.535 94 A N 1.635 124.000 122.820 -0.759 0.000 2.601 94 A HA 0.778 5.098 4.320 -0.000 0.000 0.291 94 A C -1.497 175.747 177.584 -0.567 0.000 1.075 94 A CA -0.549 51.111 52.037 -0.630 0.000 0.671 94 A CB 1.282 19.875 19.000 -0.677 0.000 1.277 94 A HN 1.250 nan 8.150 nan 0.000 0.417 95 Q N -0.253 119.371 119.800 -0.292 0.000 2.353 95 Q HA 0.618 4.957 4.340 -0.000 0.000 0.268 95 Q C -0.728 175.330 176.000 0.097 0.000 1.045 95 Q CA -0.112 55.649 55.803 -0.070 0.000 0.811 95 Q CB 0.941 29.612 28.738 -0.110 0.000 1.305 95 Q HN 0.734 nan 8.270 nan 0.000 0.447 96 N N 2.093 120.917 118.700 0.206 0.000 2.553 96 N HA 0.174 4.914 4.740 -0.000 0.000 0.298 96 N C -0.264 175.245 175.510 -0.003 0.000 1.596 96 N CA -0.206 52.909 53.050 0.108 0.000 0.910 96 N CB 0.461 39.003 38.487 0.092 0.000 1.336 96 N HN 0.479 nan 8.380 nan 0.000 0.497 97 L N 0.217 121.422 121.223 -0.030 0.000 2.145 97 L HA 0.344 4.684 4.340 -0.000 0.000 0.201 97 L C -0.074 176.652 176.870 -0.240 0.000 1.075 97 L CA 1.710 56.447 54.840 -0.172 0.000 0.773 97 L CB 0.107 42.142 42.059 -0.039 0.000 0.936 97 L HN 0.226 nan 8.230 nan 0.000 0.451 98 E N -1.242 118.869 120.200 -0.148 0.000 2.446 98 E HA 0.411 4.761 4.350 -0.000 0.000 0.276 98 E C -1.442 175.095 176.600 -0.105 0.000 0.969 98 E CA -0.859 55.460 56.400 -0.136 0.000 0.800 98 E CB 1.636 31.270 29.700 -0.110 0.000 1.341 98 E HN -0.041 nan 8.360 nan 0.000 0.460 99 L N 2.421 123.591 121.223 -0.089 0.000 2.375 99 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 99 L C -1.798 175.037 176.870 -0.059 0.000 1.107 99 L CA -1.626 53.172 54.840 -0.069 0.000 0.806 99 L CB 0.245 42.272 42.059 -0.054 0.000 1.146 99 L HN 0.385 nan 8.230 nan 0.000 0.447 100 P HA 0.323 nan 4.420 nan 0.000 0.279 100 P C -2.751 174.491 177.300 -0.097 0.000 1.252 100 P CA -1.715 61.354 63.100 -0.051 0.000 0.811 100 P CB 0.545 32.230 31.700 -0.026 0.000 1.035 101 P HA 0.087 nan 4.420 nan 0.000 0.271 101 P C -0.355 176.648 177.300 -0.494 0.000 1.216 101 P CA 0.334 63.275 63.100 -0.265 0.000 0.771 101 P CB 0.410 32.014 31.700 -0.161 0.000 0.864 102 T N -0.018 114.123 114.554 -0.688 0.000 2.916 102 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 102 T C -0.690 173.455 174.700 -0.924 0.000 1.055 102 T CA -0.604 61.117 62.100 -0.631 0.000 1.009 102 T CB 1.041 69.766 68.868 -0.238 0.000 1.118 102 T HN 0.180 nan 8.240 nan 0.000 0.497 103 F N -0.478 119.478 119.950 0.010 0.000 2.588 103 F HA 0.731 5.258 4.527 -0.000 0.000 0.314 103 F C 0.874 176.682 175.800 0.013 0.000 1.069 103 F CA -1.138 56.864 58.000 0.003 0.000 0.931 103 F CB 1.544 40.585 39.000 0.069 0.000 1.260 103 F HN 0.997 nan 8.300 nan 0.000 0.465 104 G N -0.130 108.773 108.800 0.172 0.000 2.599 104 G HA2 0.443 4.403 3.960 -0.000 0.000 0.264 104 G HA3 0.443 4.403 3.960 -0.000 0.000 0.264 104 G C 0.470 175.504 174.900 0.223 0.000 1.200 104 G CA -0.190 44.977 45.100 0.112 0.000 0.896 104 G HN 0.938 nan 8.290 nan 0.000 0.536 105 A N -0.775 122.129 122.820 0.140 0.000 2.208 105 A HA 0.551 4.871 4.320 -0.000 0.000 0.209 105 A C 1.429 179.050 177.584 0.061 0.000 1.161 105 A CA 1.236 53.367 52.037 0.157 0.000 0.782 105 A CB -0.832 18.220 19.000 0.087 0.000 0.816 105 A HN 2.543 nan 8.150 nan 0.000 0.477 106 G N -1.698 107.011 108.800 -0.150 0.000 2.777 106 G HA2 0.047 4.006 3.960 -0.000 0.000 0.686 106 G HA3 0.047 4.006 3.960 -0.000 0.000 0.686 106 G C -0.466 174.239 174.900 -0.325 0.000 1.177 106 G CA -0.317 44.353 45.100 -0.717 0.000 0.775 106 G HN 0.627 nan 8.290 nan 0.000 0.613 107 T N 1.923 116.342 114.554 -0.225 0.000 2.786 107 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 107 T C 0.334 175.040 174.700 0.011 0.000 0.992 107 T CA -0.545 61.526 62.100 -0.048 0.000 0.954 107 T CB 1.630 70.521 68.868 0.039 0.000 0.934 107 T HN 0.792 nan 8.240 nan 0.000 0.440 108 K N 3.344 123.753 120.400 0.016 0.000 2.312 108 K HA 0.394 4.714 4.320 -0.000 0.000 0.287 108 K C -0.361 176.303 176.600 0.107 0.000 1.062 108 K CA -0.733 55.598 56.287 0.073 0.000 0.934 108 K CB 0.264 32.796 32.500 0.054 0.000 1.027 108 K HN 0.389 nan 8.250 nan 0.000 0.478 109 L N 4.890 126.220 121.223 0.178 0.000 2.369 109 L HA 0.186 4.526 4.340 -0.000 0.000 0.279 109 L C -0.650 176.287 176.870 0.113 0.000 1.108 109 L CA 0.583 55.493 54.840 0.116 0.000 0.852 109 L CB 0.358 42.505 42.059 0.146 0.000 1.169 109 L HN 0.649 nan 8.230 nan 0.000 0.452 110 E N 6.429 126.682 120.200 0.088 0.000 2.227 110 E HA 0.317 4.667 4.350 -0.000 0.000 0.282 110 E C -0.811 175.855 176.600 0.111 0.000 1.015 110 E CA -0.396 56.080 56.400 0.127 0.000 0.823 110 E CB 1.726 31.498 29.700 0.120 0.000 1.081 110 E HN 0.600 nan 8.360 nan 0.000 0.396 111 L N 2.337 123.640 121.223 0.132 0.000 2.309 111 L HA 0.374 4.714 4.340 -0.000 0.000 0.282 111 L C 0.529 177.473 176.870 0.124 0.000 1.036 111 L CA -0.690 54.200 54.840 0.082 0.000 0.806 111 L CB 1.285 43.362 42.059 0.030 0.000 1.220 111 L HN 0.252 nan 8.230 nan 0.000 0.429 112 K N 4.060 124.492 120.400 0.054 0.000 2.143 112 K HA 0.620 4.940 4.320 -0.000 0.000 0.272 112 K C -0.618 175.876 176.600 -0.177 0.000 1.001 112 K CA -0.486 55.815 56.287 0.024 0.000 0.915 112 K CB 1.410 33.935 32.500 0.042 0.000 1.047 112 K HN 0.797 nan 8.250 nan 0.000 0.458 113 R N 0.951 121.168 120.500 -0.471 0.000 2.844 113 R HA 0.574 4.914 4.340 -0.000 0.000 0.264 113 R C -1.503 174.497 176.300 -0.500 0.000 1.077 113 R CA -1.075 54.733 56.100 -0.486 0.000 0.953 113 R CB 0.531 30.503 30.300 -0.547 0.000 1.272 113 R HN 0.465 nan 8.270 nan 0.000 0.447 114 A N 1.163 123.799 122.820 -0.306 0.000 2.401 114 A HA 0.305 4.625 4.320 -0.000 0.000 0.259 114 A C -0.755 176.778 177.584 -0.084 0.000 1.103 114 A CA -0.347 51.605 52.037 -0.142 0.000 0.789 114 A CB -0.087 18.871 19.000 -0.069 0.000 1.035 114 A HN 0.647 nan 8.150 nan 0.000 0.491 115 D N 0.368 120.833 120.400 0.108 0.000 2.390 115 D HA 0.438 5.078 4.640 -0.000 0.000 0.236 115 D C 0.259 176.694 176.300 0.227 0.000 1.189 115 D CA 1.801 55.989 54.000 0.313 0.000 0.887 115 D CB 0.520 41.498 40.800 0.296 0.000 1.198 115 D HN 0.886 nan 8.370 nan 0.000 0.444 116 A N 0.005 123.001 122.820 0.293 0.000 2.594 116 A HA 0.691 5.011 4.320 -0.000 0.000 0.296 116 A C -1.195 176.445 177.584 0.094 0.000 1.061 116 A CA -0.518 51.623 52.037 0.173 0.000 0.689 116 A CB 1.169 20.255 19.000 0.143 0.000 1.280 116 A HN 0.587 nan 8.150 nan 0.000 0.406 117 A N 2.343 125.186 122.820 0.037 0.000 2.293 117 A HA 0.902 5.222 4.320 -0.000 0.000 0.302 117 A C -2.504 175.075 177.584 -0.008 0.000 1.119 117 A CA -1.698 50.297 52.037 -0.070 0.000 0.823 117 A CB 0.180 19.179 19.000 -0.002 0.000 1.097 117 A HN 0.608 nan 8.150 nan 0.000 0.491 118 P HA 0.168 nan 4.420 nan 0.000 0.280 118 P C -0.020 177.312 177.300 0.054 0.000 1.244 118 P CA 0.056 63.198 63.100 0.070 0.000 0.784 118 P CB 0.855 32.536 31.700 -0.030 0.000 0.913 119 T N -0.509 114.101 114.554 0.093 0.000 4.058 119 T HA 0.204 4.554 4.350 -0.000 0.000 0.252 119 T C 0.593 175.348 174.700 0.092 0.000 1.264 119 T CA -0.578 61.568 62.100 0.076 0.000 1.094 119 T CB -1.435 67.482 68.868 0.081 0.000 1.316 119 T HN 0.120 nan 8.240 nan 0.000 0.872 120 V N 2.073 122.022 119.914 0.059 0.000 2.872 120 V HA 0.086 4.206 4.120 -0.000 0.000 0.302 120 V C 0.658 176.789 176.094 0.061 0.000 1.166 120 V CA 0.330 62.662 62.300 0.053 0.000 1.298 120 V CB 0.038 31.848 31.823 -0.021 0.000 0.894 120 V HN 0.877 nan 8.190 nan 0.000 0.509 121 S N 4.653 120.413 115.700 0.100 0.000 2.720 121 S HA 0.531 5.001 4.470 -0.000 0.000 0.278 121 S C -0.569 174.008 174.600 -0.037 0.000 1.172 121 S CA -0.427 57.793 58.200 0.033 0.000 1.019 121 S CB 1.380 64.735 63.200 0.258 0.000 1.049 121 S HN 0.675 nan 8.310 nan 0.000 0.483 122 I N 3.301 123.744 120.570 -0.211 0.000 2.498 122 I HA 0.716 4.886 4.170 -0.000 0.000 0.301 122 I C -1.736 174.194 176.117 -0.312 0.000 0.984 122 I CA -0.916 60.349 61.300 -0.059 0.000 1.204 122 I CB 0.840 38.895 38.000 0.092 0.000 1.362 122 I HN 0.511 nan 8.210 nan 0.000 0.471 123 F N 6.595 126.557 119.950 0.020 0.000 2.569 123 F HA 0.565 5.092 4.527 -0.000 0.000 0.312 123 F C -2.344 173.368 175.800 -0.146 0.000 1.109 123 F CA -2.122 55.824 58.000 -0.089 0.000 0.919 123 F CB 1.663 40.589 39.000 -0.122 0.000 1.211 123 F HN 0.248 nan 8.300 nan 0.000 0.446 124 P HA 0.335 nan 4.420 nan 0.000 0.281 124 P C -2.791 174.339 177.300 -0.283 0.000 1.264 124 P CA -1.974 60.816 63.100 -0.517 0.000 0.824 124 P CB 0.701 31.765 31.700 -1.060 0.000 1.092 125 P HA -0.029 nan 4.420 nan 0.000 0.263 125 P C 0.401 177.581 177.300 -0.201 0.000 1.175 125 P CA 0.625 63.511 63.100 -0.356 0.000 0.761 125 P CB 0.052 31.368 31.700 -0.640 0.000 0.794 126 S N 1.074 116.690 115.700 -0.139 0.000 2.593 126 S HA 0.104 4.574 4.470 -0.000 0.000 0.269 126 S C 1.509 176.071 174.600 -0.063 0.000 1.334 126 S CA 0.165 58.315 58.200 -0.082 0.000 1.015 126 S CB 0.593 63.753 63.200 -0.066 0.000 0.912 126 S HN 0.492 nan 8.310 nan 0.000 0.541 127 S N 1.313 116.991 115.700 -0.036 0.000 2.368 127 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 127 S C 1.416 176.004 174.600 -0.021 0.000 1.030 127 S CA 1.293 59.483 58.200 -0.018 0.000 0.999 127 S CB -0.902 62.293 63.200 -0.009 0.000 0.844 127 S HN 0.798 nan 8.310 nan 0.000 0.459 128 E N 1.650 121.835 120.200 -0.026 0.000 2.023 128 E HA -0.207 4.142 4.350 -0.000 0.000 0.196 128 E C 2.309 178.890 176.600 -0.032 0.000 1.003 128 E CA 1.660 58.045 56.400 -0.025 0.000 0.809 128 E CB -0.478 29.206 29.700 -0.026 0.000 0.755 128 E HN 0.781 nan 8.360 nan 0.000 0.449 129 Q N 0.299 120.070 119.800 -0.048 0.000 2.181 129 Q HA -0.203 4.137 4.340 -0.000 0.000 0.205 129 Q C 2.069 178.039 176.000 -0.051 0.000 0.980 129 Q CA 1.231 56.999 55.803 -0.058 0.000 0.862 129 Q CB -0.125 28.560 28.738 -0.088 0.000 0.905 129 Q HN 0.310 nan 8.270 nan 0.000 0.429 130 L N 0.315 121.512 121.223 -0.044 0.000 2.056 130 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 130 L C 2.723 179.593 176.870 -0.001 0.000 1.078 130 L CA 1.679 56.510 54.840 -0.014 0.000 0.749 130 L CB -0.863 41.203 42.059 0.013 0.000 0.901 130 L HN 0.428 nan 8.230 nan 0.000 0.433 131 T N -3.609 110.942 114.554 -0.004 0.000 3.025 131 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 131 T C 1.652 176.350 174.700 -0.004 0.000 1.126 131 T CA 1.124 63.223 62.100 -0.001 0.000 1.105 131 T CB -0.368 68.498 68.868 -0.003 0.000 0.884 131 T HN 0.422 nan 8.240 nan 0.000 0.522 132 S N -0.424 115.269 115.700 -0.011 0.000 2.540 132 S HA 0.527 4.996 4.470 -0.000 0.000 0.218 132 S C 1.848 176.442 174.600 -0.010 0.000 0.977 132 S CA 0.270 58.463 58.200 -0.012 0.000 0.918 132 S CB -0.280 62.909 63.200 -0.019 0.000 0.806 132 S HN 1.100 nan 8.310 nan 0.000 0.496 133 G N 0.370 109.167 108.800 -0.006 0.000 2.225 133 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.254 133 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.254 133 G C 0.451 175.347 174.900 -0.006 0.000 0.988 133 G CA -0.185 44.915 45.100 0.001 0.000 0.625 133 G HN 1.137 nan 8.290 nan 0.000 0.527 134 G N -0.431 108.353 108.800 -0.026 0.000 2.451 134 G HA2 0.763 4.723 3.960 -0.000 0.000 0.303 134 G HA3 0.763 4.723 3.960 -0.000 0.000 0.303 134 G C -0.129 174.720 174.900 -0.086 0.000 1.166 134 G CA 0.198 45.269 45.100 -0.048 0.000 0.884 134 G HN 1.693 nan 8.290 nan 0.000 0.514 135 A N 0.777 123.520 122.820 -0.128 0.000 2.684 135 A HA 0.628 4.948 4.320 -0.000 0.000 0.289 135 A C -0.126 177.275 177.584 -0.305 0.000 1.139 135 A CA -0.231 51.643 52.037 -0.273 0.000 0.793 135 A CB 0.612 19.452 19.000 -0.267 0.000 1.334 135 A HN 1.607 nan 8.150 nan 0.000 0.408 136 S N 0.940 116.463 115.700 -0.296 0.000 2.482 136 S HA 0.728 5.198 4.470 -0.000 0.000 0.303 136 S C -0.527 173.903 174.600 -0.283 0.000 1.091 136 S CA -0.720 57.322 58.200 -0.263 0.000 1.057 136 S CB 1.672 64.763 63.200 -0.182 0.000 1.031 136 S HN 1.606 nan 8.310 nan 0.000 0.485 137 V N 4.194 123.935 119.914 -0.288 0.000 2.394 137 V HA 0.691 4.811 4.120 -0.000 0.000 0.282 137 V C -0.868 175.225 176.094 -0.002 0.000 1.031 137 V CA -0.388 61.834 62.300 -0.130 0.000 0.881 137 V CB 1.180 32.965 31.823 -0.064 0.000 0.982 137 V HN 0.903 nan 8.190 nan 0.000 0.451 138 V N 6.348 126.326 119.914 0.107 0.000 2.628 138 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 138 V C -0.217 175.945 176.094 0.114 0.000 1.045 138 V CA -0.472 61.868 62.300 0.066 0.000 0.905 138 V CB 1.669 33.373 31.823 -0.198 0.000 0.997 138 V HN 1.159 nan 8.190 nan 0.000 0.436 139 c N 2.724 121.328 118.600 0.006 0.000 2.701 139 c HA 0.795 5.365 4.570 -0.000 0.000 0.336 139 c C -0.952 173.041 174.090 -0.163 0.000 1.123 139 c CA -0.997 55.281 56.329 -0.084 0.000 1.326 139 c CB 0.141 42.620 42.510 -0.050 0.000 1.833 139 c HN 0.535 nan 8.230 nan 0.000 0.473 140 F N 2.215 122.284 119.950 0.198 0.000 2.377 140 F HA 0.779 5.306 4.527 -0.000 0.000 0.328 140 F C 0.158 176.008 175.800 0.083 0.000 1.094 140 F CA -1.363 56.714 58.000 0.128 0.000 1.093 140 F CB 1.137 40.230 39.000 0.156 0.000 1.214 140 F HN 0.377 nan 8.300 nan 0.000 0.518 141 L N 2.792 124.193 121.223 0.298 0.000 2.462 141 L HA 0.332 4.672 4.340 -0.000 0.000 0.255 141 L C -0.691 176.404 176.870 0.375 0.000 1.076 141 L CA -0.278 54.670 54.840 0.180 0.000 0.920 141 L CB 0.505 42.547 42.059 -0.029 0.000 1.214 141 L HN 0.529 nan 8.230 nan 0.000 0.472 142 N N 1.488 120.378 118.700 0.318 0.000 2.492 142 N HA 0.386 5.126 4.740 -0.000 0.000 0.289 142 N C -0.404 175.265 175.510 0.266 0.000 1.133 142 N CA -0.915 52.302 53.050 0.278 0.000 0.961 142 N CB 0.635 39.205 38.487 0.140 0.000 1.186 142 N HN 0.422 nan 8.380 nan 0.000 0.493 143 N N 0.201 118.988 118.700 0.144 0.000 2.696 143 N HA -0.203 4.537 4.740 -0.000 0.000 0.256 143 N C -1.385 174.207 175.510 0.138 0.000 1.031 143 N CA 0.715 53.800 53.050 0.059 0.000 0.730 143 N CB -1.497 37.018 38.487 0.047 0.000 0.894 143 N HN 0.399 nan 8.380 nan 0.000 0.544 144 F N -2.093 117.917 119.950 0.099 0.000 2.572 144 F HA 0.864 5.391 4.527 -0.000 0.000 0.342 144 F C -0.127 175.841 175.800 0.280 0.000 1.064 144 F CA -1.568 56.460 58.000 0.047 0.000 1.008 144 F CB 1.227 40.126 39.000 -0.168 0.000 1.303 144 F HN 0.036 nan 8.300 nan 0.000 0.492 145 Y N 0.622 121.142 120.300 0.366 0.000 2.424 145 Y HA 0.475 5.025 4.550 -0.000 0.000 0.323 145 Y C -3.099 173.120 175.900 0.532 0.000 1.174 145 Y CA -2.139 56.201 58.100 0.400 0.000 1.060 145 Y CB 2.189 40.780 38.460 0.219 0.000 1.314 145 Y HN 0.418 nan 8.280 nan 0.000 0.439 146 P HA 0.102 nan 4.420 nan 0.000 0.277 146 P C -0.226 177.035 177.300 -0.064 0.000 1.276 146 P CA -0.271 62.424 63.100 -0.674 0.000 0.788 146 P CB 0.661 32.043 31.700 -0.529 0.000 1.114 147 K N -0.272 119.874 120.400 -0.422 0.000 2.555 147 K HA -0.012 4.308 4.320 -0.000 0.000 0.193 147 K C -0.633 175.988 176.600 0.035 0.000 1.032 147 K CA 1.111 57.175 56.287 -0.372 0.000 1.004 147 K CB -0.793 30.930 32.500 -1.295 0.000 0.804 147 K HN 0.299 nan 8.250 nan 0.000 0.496 148 D N 1.566 121.964 120.400 -0.003 0.000 2.295 148 D HA 0.361 5.001 4.640 -0.000 0.000 0.248 148 D C -0.136 176.180 176.300 0.028 0.000 1.154 148 D CA -0.095 53.880 54.000 -0.041 0.000 0.857 148 D CB 1.152 41.872 40.800 -0.133 0.000 1.117 148 D HN 0.186 nan 8.370 nan 0.000 0.468 149 I N 1.245 121.842 120.570 0.045 0.000 3.033 149 I HA 0.093 4.263 4.170 -0.000 0.000 0.306 149 I C -0.355 175.800 176.117 0.064 0.000 1.473 149 I CA -0.572 60.746 61.300 0.030 0.000 0.951 149 I CB 2.106 40.062 38.000 -0.074 0.000 1.338 149 I HN 0.239 nan 8.210 nan 0.000 0.518 150 N N 2.043 120.766 118.700 0.039 0.000 2.677 150 N HA 0.133 4.873 4.740 -0.000 0.000 0.242 150 N C -0.389 175.163 175.510 0.071 0.000 1.044 150 N CA 0.411 53.503 53.050 0.070 0.000 0.934 150 N CB 0.930 39.434 38.487 0.029 0.000 1.595 150 N HN 0.389 nan 8.380 nan 0.000 0.459 151 V N 0.988 120.895 119.914 -0.010 0.000 3.401 151 V HA -0.172 3.948 4.120 -0.000 0.000 0.488 151 V C -0.649 175.406 176.094 -0.065 0.000 0.682 151 V CA 0.502 62.756 62.300 -0.077 0.000 2.033 151 V CB -0.917 30.872 31.823 -0.057 0.000 2.477 151 V HN 0.755 nan 8.190 nan 0.000 0.503 152 K N 3.860 124.163 120.400 -0.161 0.000 2.501 152 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 152 K C -1.429 175.063 176.600 -0.180 0.000 0.934 152 K CA -0.819 55.418 56.287 -0.083 0.000 0.797 152 K CB 1.577 34.053 32.500 -0.041 0.000 1.270 152 K HN 0.526 nan 8.250 nan 0.000 0.431 153 W N 2.852 124.146 121.300 -0.010 0.000 2.551 153 W HA 0.454 5.113 4.660 -0.000 0.000 0.330 153 W C -0.346 176.149 176.519 -0.041 0.000 1.063 153 W CA -0.534 56.802 57.345 -0.015 0.000 1.222 153 W CB 1.611 31.075 29.460 0.006 0.000 1.349 153 W HN 0.225 nan 8.180 nan 0.000 0.536 154 K N 4.562 125.083 120.400 0.200 0.000 2.579 154 K HA 0.357 4.677 4.320 -0.000 0.000 0.250 154 K C -0.795 175.775 176.600 -0.050 0.000 0.952 154 K CA -0.723 55.587 56.287 0.038 0.000 0.857 154 K CB 1.302 33.785 32.500 -0.029 0.000 1.123 154 K HN 0.462 nan 8.250 nan 0.000 0.433 155 I N 0.021 120.497 120.570 -0.156 0.000 2.297 155 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 155 I C -0.732 175.091 176.117 -0.489 0.000 1.033 155 I CA -0.397 60.640 61.300 -0.438 0.000 1.253 155 I CB 0.686 38.409 38.000 -0.461 0.000 1.396 155 I HN 0.557 nan 8.210 nan 0.000 0.476 156 D N 5.295 125.406 120.400 -0.482 0.000 2.723 156 D HA -0.179 4.461 4.640 -0.000 0.000 0.236 156 D C 1.245 177.425 176.300 -0.201 0.000 1.138 156 D CA 1.778 55.591 54.000 -0.311 0.000 0.676 156 D CB -1.088 39.537 40.800 -0.292 0.000 1.069 156 D HN 1.282 nan 8.370 nan 0.000 0.430 157 G N -1.332 107.366 108.800 -0.169 0.000 2.184 157 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 157 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 157 G C 0.379 175.221 174.900 -0.097 0.000 0.975 157 G CA 0.801 45.835 45.100 -0.110 0.000 0.642 157 G HN 0.888 nan 8.290 nan 0.000 0.536 158 S N -0.193 115.432 115.700 -0.126 0.000 2.593 158 S HA 0.582 5.052 4.470 -0.000 0.000 0.297 158 S C 0.091 174.653 174.600 -0.063 0.000 1.112 158 S CA -0.439 57.704 58.200 -0.094 0.000 1.043 158 S CB 1.036 64.165 63.200 -0.119 0.000 1.054 158 S HN 0.326 nan 8.310 nan 0.000 0.516 159 E N 2.009 122.191 120.200 -0.030 0.000 2.129 159 E HA 0.247 4.597 4.350 -0.000 0.000 0.283 159 E C -0.451 176.160 176.600 0.018 0.000 1.080 159 E CA -0.267 56.137 56.400 0.007 0.000 0.867 159 E CB 0.641 30.347 29.700 0.011 0.000 1.056 159 E HN 0.251 nan 8.360 nan 0.000 0.404 160 R N 2.698 123.231 120.500 0.055 0.000 2.360 160 R HA 0.078 4.418 4.340 -0.000 0.000 0.318 160 R C -0.134 176.222 176.300 0.093 0.000 0.950 160 R CA -0.238 55.891 56.100 0.048 0.000 0.837 160 R CB 0.452 30.761 30.300 0.015 0.000 1.165 160 R HN 0.593 nan 8.270 nan 0.000 0.458 161 Q N 1.906 121.745 119.800 0.065 0.000 2.140 161 Q HA 0.126 4.466 4.340 -0.000 0.000 0.227 161 Q C 0.104 176.128 176.000 0.040 0.000 0.798 161 Q CA -0.267 55.586 55.803 0.084 0.000 0.987 161 Q CB 0.224 29.016 28.738 0.090 0.000 1.161 161 Q HN 0.543 nan 8.270 nan 0.000 0.480 162 N N 2.431 121.139 118.700 0.014 0.000 2.009 162 N HA -0.128 4.612 4.740 -0.000 0.000 0.195 162 N C 1.269 176.769 175.510 -0.016 0.000 1.076 162 N CA 2.331 55.383 53.050 0.003 0.000 0.863 162 N CB -0.633 37.854 38.487 0.000 0.000 1.062 162 N HN 0.331 nan 8.380 nan 0.000 0.425 163 G N 0.285 109.055 108.800 -0.049 0.000 3.452 163 G HA2 0.260 4.220 3.960 -0.000 0.000 0.258 163 G HA3 0.260 4.220 3.960 -0.000 0.000 0.258 163 G C -0.604 174.221 174.900 -0.125 0.000 1.305 163 G CA -0.237 44.819 45.100 -0.073 0.000 1.514 163 G HN 0.289 nan 8.290 nan 0.000 0.593 164 V N 0.868 120.728 119.914 -0.090 0.000 2.427 164 V HA 0.716 4.836 4.120 -0.000 0.000 0.286 164 V C -0.984 175.109 176.094 -0.002 0.000 1.034 164 V CA -0.851 61.395 62.300 -0.090 0.000 0.893 164 V CB 1.455 33.284 31.823 0.010 0.000 0.982 164 V HN 0.133 nan 8.190 nan 0.000 0.452 165 L N 6.628 127.846 121.223 -0.008 0.000 2.362 165 L HA 0.584 4.924 4.340 -0.000 0.000 0.275 165 L C -0.141 176.715 176.870 -0.023 0.000 0.998 165 L CA 0.019 54.862 54.840 0.004 0.000 0.820 165 L CB 1.940 43.994 42.059 -0.009 0.000 1.270 165 L HN 0.668 nan 8.230 nan 0.000 0.415 166 N N 0.873 119.518 118.700 -0.091 0.000 2.314 166 N HA 0.720 5.460 4.740 -0.000 0.000 0.304 166 N C -1.173 174.015 175.510 -0.538 0.000 1.073 166 N CA -0.649 52.169 53.050 -0.386 0.000 0.822 166 N CB 2.083 40.216 38.487 -0.590 0.000 1.280 166 N HN 0.463 nan 8.380 nan 0.000 0.489 167 S N 1.443 116.775 115.700 -0.614 0.000 2.614 167 S HA 0.436 4.906 4.470 -0.000 0.000 0.288 167 S C -1.634 172.784 174.600 -0.304 0.000 1.137 167 S CA -0.700 57.327 58.200 -0.289 0.000 0.992 167 S CB 0.629 63.796 63.200 -0.055 0.000 1.026 167 S HN 0.481 nan 8.310 nan 0.000 0.486 168 W N 3.234 124.617 121.300 0.138 0.000 2.570 168 W HA 0.399 5.059 4.660 -0.000 0.000 0.337 168 W C 0.617 177.214 176.519 0.131 0.000 1.067 168 W CA -0.779 56.662 57.345 0.159 0.000 1.229 168 W CB 1.702 31.252 29.460 0.150 0.000 1.355 168 W HN 0.733 nan 8.180 nan 0.000 0.555 169 T N -1.405 113.353 114.554 0.341 0.000 2.912 169 T HA 0.270 4.620 4.350 -0.000 0.000 0.280 169 T C -0.027 174.828 174.700 0.258 0.000 0.989 169 T CA -0.700 61.533 62.100 0.222 0.000 0.995 169 T CB 1.811 70.754 68.868 0.125 0.000 1.077 169 T HN 0.164 nan 8.240 nan 0.000 0.531 170 D N 0.390 120.896 120.400 0.176 0.000 2.377 170 D HA 0.134 4.774 4.640 -0.000 0.000 0.245 170 D C 0.266 176.621 176.300 0.092 0.000 1.196 170 D CA -0.292 53.818 54.000 0.183 0.000 0.962 170 D CB 0.578 41.448 40.800 0.118 0.000 1.127 170 D HN 0.653 nan 8.370 nan 0.000 0.471 171 Q N 0.936 120.750 119.800 0.023 0.000 2.263 171 Q HA -0.055 4.285 4.340 -0.000 0.000 0.289 171 Q C -0.402 175.460 176.000 -0.231 0.000 1.061 171 Q CA -0.166 55.387 55.803 -0.416 0.000 0.927 171 Q CB 0.502 29.034 28.738 -0.344 0.000 1.154 171 Q HN 0.229 nan 8.270 nan 0.000 0.378 172 D N 1.942 122.176 120.400 -0.276 0.000 2.533 172 D HA -0.060 4.580 4.640 -0.000 0.000 0.236 172 D C -0.055 176.181 176.300 -0.108 0.000 1.137 172 D CA 0.531 54.440 54.000 -0.152 0.000 0.867 172 D CB 0.904 41.614 40.800 -0.150 0.000 1.170 172 D HN 0.507 nan 8.370 nan 0.000 0.474 173 S N 3.222 118.886 115.700 -0.060 0.000 2.603 173 S HA -0.014 4.456 4.470 -0.000 0.000 0.229 173 S C 1.132 175.711 174.600 -0.035 0.000 0.972 173 S CA 0.327 58.507 58.200 -0.034 0.000 0.935 173 S CB 0.279 63.472 63.200 -0.012 0.000 0.769 173 S HN 0.432 nan 8.310 nan 0.000 0.536 174 K N -0.161 120.209 120.400 -0.050 0.000 2.585 174 K HA 0.218 4.538 4.320 -0.000 0.000 0.210 174 K C 0.729 177.295 176.600 -0.056 0.000 1.504 174 K CA 0.353 56.614 56.287 -0.043 0.000 1.029 174 K CB 0.016 32.495 32.500 -0.034 0.000 1.332 174 K HN 0.119 nan 8.250 nan 0.000 0.569 175 D N 0.513 120.868 120.400 -0.075 0.000 2.423 175 D HA 0.075 4.715 4.640 -0.000 0.000 0.212 175 D C -0.020 176.209 176.300 -0.119 0.000 1.060 175 D CA 0.477 54.426 54.000 -0.085 0.000 0.872 175 D CB 0.533 41.286 40.800 -0.078 0.000 1.012 175 D HN -0.056 nan 8.370 nan 0.000 0.503 176 S N -0.791 114.822 115.700 -0.145 0.000 3.261 176 S HA -0.196 4.273 4.470 -0.000 0.000 0.287 176 S C 0.648 175.099 174.600 -0.249 0.000 1.281 176 S CA 1.106 59.195 58.200 -0.184 0.000 1.053 176 S CB -2.309 60.800 63.200 -0.152 0.000 1.251 176 S HN 0.655 nan 8.310 nan 0.000 0.659 177 T N -1.409 112.994 114.554 -0.251 0.000 2.880 177 T HA 0.742 5.092 4.350 -0.000 0.000 0.279 177 T C -0.325 174.035 174.700 -0.566 0.000 0.990 177 T CA -0.561 61.396 62.100 -0.237 0.000 0.938 177 T CB 0.886 69.692 68.868 -0.104 0.000 1.206 177 T HN 0.152 nan 8.240 nan 0.000 0.573 178 Y N -0.869 119.212 120.300 -0.365 0.000 2.524 178 Y HA 0.660 5.210 4.550 -0.000 0.000 0.344 178 Y C 0.328 175.752 175.900 -0.794 0.000 1.012 178 Y CA -0.825 56.933 58.100 -0.570 0.000 1.068 178 Y CB 2.685 40.712 38.460 -0.721 0.000 1.249 178 Y HN 0.761 nan 8.280 nan 0.000 0.468 179 S N 2.960 118.593 115.700 -0.112 0.000 2.570 179 S HA 0.708 5.178 4.470 -0.000 0.000 0.286 179 S C -1.271 173.565 174.600 0.393 0.000 1.099 179 S CA -0.863 57.445 58.200 0.181 0.000 0.913 179 S CB 1.892 65.145 63.200 0.089 0.000 1.085 179 S HN 0.648 nan 8.310 nan 0.000 0.480 180 M N 1.890 121.766 119.600 0.459 0.000 2.531 180 M HA 0.569 5.049 4.480 -0.000 0.000 0.286 180 M C -1.550 174.828 176.300 0.131 0.000 1.232 180 M CA -0.401 55.002 55.300 0.172 0.000 0.877 180 M CB 2.224 34.884 32.600 0.100 0.000 1.726 180 M HN 0.654 nan 8.290 nan 0.000 0.463 181 S N 1.463 117.159 115.700 -0.008 0.000 2.502 181 S HA 0.659 5.129 4.470 -0.000 0.000 0.304 181 S C -1.408 173.181 174.600 -0.017 0.000 1.097 181 S CA -0.403 57.888 58.200 0.151 0.000 1.045 181 S CB 1.695 65.032 63.200 0.229 0.000 1.019 181 S HN 0.682 nan 8.310 nan 0.000 0.481 182 S N 2.950 118.690 115.700 0.067 0.000 2.561 182 S HA 0.702 5.172 4.470 -0.000 0.000 0.303 182 S C -1.192 173.577 174.600 0.283 0.000 1.110 182 S CA -0.357 57.942 58.200 0.164 0.000 1.034 182 S CB 1.177 64.513 63.200 0.227 0.000 1.010 182 S HN 0.724 nan 8.310 nan 0.000 0.482 183 T N 5.109 119.754 114.554 0.152 0.000 2.890 183 T HA 0.356 4.706 4.350 -0.000 0.000 0.295 183 T C -1.037 173.528 174.700 -0.225 0.000 0.993 183 T CA -0.396 61.701 62.100 -0.005 0.000 0.979 183 T CB 0.993 69.835 68.868 -0.044 0.000 0.967 183 T HN 0.521 nan 8.240 nan 0.000 0.441 184 L N 5.482 126.358 121.223 -0.579 0.000 2.282 184 L HA 0.487 4.827 4.340 -0.000 0.000 0.287 184 L C 0.445 177.071 176.870 -0.407 0.000 1.075 184 L CA -0.064 54.341 54.840 -0.724 0.000 0.839 184 L CB 0.026 41.259 42.059 -1.376 0.000 1.219 184 L HN 0.706 nan 8.230 nan 0.000 0.434 185 T N 3.750 118.153 114.554 -0.253 0.000 2.799 185 T HA 0.742 5.092 4.350 -0.000 0.000 0.286 185 T C -0.350 174.276 174.700 -0.122 0.000 0.973 185 T CA -0.665 61.332 62.100 -0.171 0.000 1.035 185 T CB 1.269 70.066 68.868 -0.118 0.000 0.932 185 T HN 0.595 nan 8.240 nan 0.000 0.469 186 L N -0.902 120.263 121.223 -0.097 0.000 2.720 186 L HA 0.788 5.128 4.340 -0.000 0.000 0.261 186 L C 0.013 176.876 176.870 -0.011 0.000 1.046 186 L CA -1.221 53.600 54.840 -0.031 0.000 0.886 186 L CB 0.646 42.717 42.059 0.019 0.000 1.493 186 L HN 0.784 nan 8.230 nan 0.000 0.407 187 T N -2.516 112.053 114.554 0.025 0.000 2.926 187 T HA 0.217 4.567 4.350 -0.000 0.000 0.307 187 T C 0.878 175.625 174.700 0.078 0.000 1.059 187 T CA 0.260 62.380 62.100 0.034 0.000 1.122 187 T CB 0.821 69.710 68.868 0.034 0.000 0.972 187 T HN 0.999 nan 8.240 nan 0.000 0.545 188 K N 1.441 121.882 120.400 0.069 0.000 2.103 188 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 188 K C 1.415 178.101 176.600 0.142 0.000 1.048 188 K CA 1.906 58.270 56.287 0.129 0.000 0.930 188 K CB -0.252 32.297 32.500 0.082 0.000 0.716 188 K HN 0.695 nan 8.250 nan 0.000 0.444 189 D N 0.565 121.012 120.400 0.079 0.000 2.117 189 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 189 D C 1.903 178.230 176.300 0.045 0.000 0.987 189 D CA 1.323 55.351 54.000 0.047 0.000 0.829 189 D CB -0.059 40.756 40.800 0.025 0.000 0.961 189 D HN 0.375 nan 8.370 nan 0.000 0.460 190 E N 0.316 120.562 120.200 0.078 0.000 2.072 190 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 190 E C 2.072 178.779 176.600 0.177 0.000 0.985 190 E CA 0.719 57.174 56.400 0.091 0.000 0.801 190 E CB -0.551 29.221 29.700 0.119 0.000 0.750 190 E HN 0.304 nan 8.360 nan 0.000 0.452 191 Y N 1.625 121.987 120.300 0.104 0.000 2.128 191 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 191 Y C 1.666 177.683 175.900 0.195 0.000 1.154 191 Y CA 2.088 60.292 58.100 0.174 0.000 1.149 191 Y CB -0.129 38.356 38.460 0.041 0.000 0.976 191 Y HN 0.060 nan 8.280 nan 0.000 0.505 192 E N 0.246 120.398 120.200 -0.079 0.000 2.478 192 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 192 E C 1.918 178.431 176.600 -0.145 0.000 1.046 192 E CA 0.511 56.804 56.400 -0.178 0.000 0.870 192 E CB -0.314 29.345 29.700 -0.069 0.000 0.818 192 E HN 0.496 nan 8.360 nan 0.000 0.527 193 R N 0.408 120.807 120.500 -0.168 0.000 2.323 193 R HA -0.028 4.312 4.340 -0.000 0.000 0.198 193 R C 0.083 176.025 176.300 -0.597 0.000 0.988 193 R CA 0.503 56.394 56.100 -0.348 0.000 1.041 193 R CB 0.200 30.258 30.300 -0.403 0.000 0.926 193 R HN 0.099 nan 8.270 nan 0.000 0.476 194 H N -2.488 116.565 119.070 -0.029 0.000 2.977 194 H HA 0.247 4.803 4.556 -0.000 0.000 0.350 194 H C -0.342 174.953 175.328 -0.056 0.000 1.238 194 H CA -0.766 55.230 56.048 -0.087 0.000 1.124 194 H CB 1.606 31.247 29.762 -0.202 0.000 1.866 194 H HN -0.013 nan 8.280 nan 0.000 0.550 195 N N -0.826 117.902 118.700 0.046 0.000 2.325 195 N HA 0.121 4.860 4.740 -0.000 0.000 0.220 195 N C 0.521 176.074 175.510 0.073 0.000 1.176 195 N CA -0.015 53.085 53.050 0.083 0.000 0.861 195 N CB 1.763 40.276 38.487 0.043 0.000 1.230 195 N HN 0.482 nan 8.380 nan 0.000 0.479 196 G N 0.457 109.156 108.800 -0.169 0.000 2.368 196 G HA2 0.531 4.491 3.960 -0.000 0.000 0.320 196 G HA3 0.531 4.491 3.960 -0.000 0.000 0.320 196 G C -1.679 172.897 174.900 -0.540 0.000 1.158 196 G CA -0.056 44.905 45.100 -0.231 0.000 0.912 196 G HN 0.077 nan 8.290 nan 0.000 0.456 197 Y N 0.909 120.950 120.300 -0.432 0.000 2.326 197 Y HA 0.473 5.023 4.550 -0.000 0.000 0.329 197 Y C 0.426 176.138 175.900 -0.314 0.000 0.973 197 Y CA -0.711 57.166 58.100 -0.370 0.000 1.162 197 Y CB 2.569 40.722 38.460 -0.512 0.000 1.147 197 Y HN 0.441 nan 8.280 nan 0.000 0.456 198 T N 2.241 116.795 114.554 -0.001 0.000 2.829 198 T HA 0.308 4.658 4.350 -0.000 0.000 0.280 198 T C -1.018 173.580 174.700 -0.170 0.000 0.999 198 T CA -0.541 61.516 62.100 -0.071 0.000 0.983 198 T CB 1.195 70.008 68.868 -0.091 0.000 0.968 198 T HN 0.734 nan 8.240 nan 0.000 0.446 199 c N 4.119 122.512 118.600 -0.345 0.000 2.239 199 c HA 0.507 5.077 4.570 -0.000 0.000 0.323 199 c C 0.241 174.080 174.090 -0.418 0.000 1.205 199 c CA -0.585 55.327 56.329 -0.695 0.000 1.584 199 c CB -1.176 40.941 42.510 -0.655 0.000 2.201 199 c HN 0.991 nan 8.230 nan 0.000 0.475 200 E N 3.813 123.776 120.200 -0.394 0.000 2.156 200 E HA 0.625 4.975 4.350 -0.000 0.000 0.279 200 E C -0.597 175.877 176.600 -0.211 0.000 0.965 200 E CA -0.254 56.007 56.400 -0.232 0.000 0.789 200 E CB 1.343 30.948 29.700 -0.159 0.000 1.098 200 E HN 0.848 nan 8.360 nan 0.000 0.397 201 A N 3.982 126.710 122.820 -0.153 0.000 2.399 201 A HA 0.307 4.627 4.320 -0.000 0.000 0.327 201 A C -0.511 177.029 177.584 -0.072 0.000 1.367 201 A CA -0.619 51.340 52.037 -0.130 0.000 0.842 201 A CB 0.996 19.910 19.000 -0.143 0.000 1.142 201 A HN 0.532 nan 8.150 nan 0.000 0.495 202 T N 2.905 117.427 114.554 -0.052 0.000 2.875 202 T HA 0.262 4.612 4.350 -0.000 0.000 0.307 202 T C -0.165 174.545 174.700 0.016 0.000 1.013 202 T CA 0.377 62.467 62.100 -0.017 0.000 0.970 202 T CB -0.580 68.273 68.868 -0.025 0.000 0.986 202 T HN 0.708 nan 8.240 nan 0.000 0.536 203 H N 2.550 121.577 119.070 -0.073 0.000 2.488 203 H HA 0.344 4.900 4.556 -0.000 0.000 0.347 203 H C 0.536 175.852 175.328 -0.021 0.000 1.174 203 H CA -0.806 55.206 56.048 -0.060 0.000 1.307 203 H CB 0.836 30.570 29.762 -0.046 0.000 1.517 203 H HN 0.079 nan 8.280 nan 0.000 0.554 204 K N 3.225 123.336 120.400 -0.481 0.000 2.989 204 K HA 0.166 4.486 4.320 -0.000 0.000 0.264 204 K C -0.689 175.835 176.600 -0.128 0.000 1.228 204 K CA 0.100 56.227 56.287 -0.266 0.000 1.186 204 K CB -1.121 31.206 32.500 -0.288 0.000 1.409 204 K HN 0.567 nan 8.250 nan 0.000 0.271 205 T N -1.829 112.725 114.554 -0.000 0.000 2.886 205 T HA 0.176 4.526 4.350 -0.000 0.000 0.330 205 T C 0.381 175.121 174.700 0.067 0.000 1.488 205 T CA -0.590 61.555 62.100 0.075 0.000 1.054 205 T CB 1.580 70.563 68.868 0.192 0.000 1.348 205 T HN 0.159 nan 8.240 nan 0.000 0.489 206 S N 0.249 115.980 115.700 0.052 0.000 2.242 206 S HA -0.298 4.172 4.470 -0.000 0.000 0.233 206 S C 1.393 176.006 174.600 0.021 0.000 1.183 206 S CA 2.509 60.731 58.200 0.037 0.000 1.639 206 S CB -1.800 61.425 63.200 0.042 0.000 2.135 206 S HN 1.436 nan 8.310 nan 0.000 0.602 207 T N -0.138 114.426 114.554 0.017 0.000 8.466 207 T HA -0.245 4.105 4.350 -0.000 0.000 0.319 207 T C 0.099 174.800 174.700 0.002 0.000 2.022 207 T CA 1.622 63.725 62.100 0.004 0.000 3.147 207 T CB -1.704 67.165 68.868 0.002 0.000 2.153 207 T HN 1.584 nan 8.240 nan 0.000 1.109 208 S N 1.493 117.197 115.700 0.008 0.000 2.438 208 S HA 0.628 5.098 4.470 -0.000 0.000 0.316 208 S C -2.760 171.841 174.600 0.000 0.000 1.084 208 S CA -1.476 56.725 58.200 0.001 0.000 1.107 208 S CB 1.561 64.763 63.200 0.002 0.000 0.981 208 S HN 0.051 nan 8.310 nan 0.000 0.466 209 P HA 0.209 nan 4.420 nan 0.000 0.268 209 P C -0.681 176.602 177.300 -0.029 0.000 1.205 209 P CA -0.209 62.878 63.100 -0.023 0.000 0.771 209 P CB 0.306 31.984 31.700 -0.037 0.000 0.858 210 I N 3.449 123.997 120.570 -0.036 0.000 2.241 210 I HA 0.077 4.247 4.170 -0.000 0.000 0.294 210 I C 0.589 176.666 176.117 -0.067 0.000 1.145 210 I CA -0.731 60.545 61.300 -0.041 0.000 1.261 210 I CB 0.012 37.990 38.000 -0.037 0.000 1.475 210 I HN 0.127 nan 8.210 nan 0.000 0.533 211 V N 3.739 123.615 119.914 -0.065 0.000 2.834 211 V HA 0.591 4.711 4.120 -0.000 0.000 0.301 211 V C -0.063 175.985 176.094 -0.077 0.000 1.066 211 V CA -0.385 61.864 62.300 -0.086 0.000 1.052 211 V CB 1.410 33.188 31.823 -0.074 0.000 1.021 211 V HN 0.461 nan 8.190 nan 0.000 0.480 212 K N 2.295 122.637 120.400 -0.098 0.000 2.543 212 K HA 0.701 5.021 4.320 -0.000 0.000 0.255 212 K C -0.891 175.670 176.600 -0.065 0.000 0.934 212 K CA -0.097 56.149 56.287 -0.069 0.000 0.810 212 K CB 2.176 34.633 32.500 -0.072 0.000 1.315 212 K HN 1.280 nan 8.250 nan 0.000 0.433 213 S N 0.787 116.478 115.700 -0.017 0.000 2.643 213 S HA 0.831 5.301 4.470 -0.000 0.000 0.270 213 S C -0.987 173.661 174.600 0.081 0.000 1.166 213 S CA -0.911 57.269 58.200 -0.034 0.000 0.815 213 S CB 1.422 64.566 63.200 -0.093 0.000 1.139 213 S HN 0.470 nan 8.310 nan 0.000 0.472 214 F N 0.000 120.017 119.950 0.111 0.000 2.286 214 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 214 F CA 0.000 58.060 58.000 0.101 0.000 1.383 214 F CB 0.000 39.055 39.000 0.091 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574