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 1xcq_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KVLIYWASTR ESGVPDRFTG RGSGTDFTLT ISSVQAEDQA VYYcKQAYIP DATA SEQUENCE PLTFGAGTKL ELKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.024 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N -0.740 119.853 120.570 0.038 0.000 2.818 2 I HA -0.176 3.994 4.170 0.001 0.000 0.164 2 I C -0.529 175.601 176.117 0.021 0.000 0.901 2 I CA 0.533 61.857 61.300 0.040 0.000 2.707 2 I CB -0.864 37.166 38.000 0.049 0.000 0.628 2 I HN -0.047 nan 8.210 nan 0.000 0.354 3 V N 6.866 126.797 119.914 0.029 0.000 2.789 3 V HA 0.691 4.812 4.120 0.001 0.000 0.311 3 V C 0.056 176.168 176.094 0.030 0.000 1.073 3 V CA -0.823 61.493 62.300 0.027 0.000 0.921 3 V CB 2.023 33.867 31.823 0.033 0.000 1.009 3 V HN 0.687 nan 8.190 nan 0.000 0.426 4 M N 2.452 122.069 119.600 0.029 0.000 2.578 4 M HA 0.641 5.121 4.480 0.001 0.000 0.321 4 M C -0.334 175.991 176.300 0.041 0.000 1.182 4 M CA -0.611 54.704 55.300 0.025 0.000 0.965 4 M CB 1.620 34.227 32.600 0.012 0.000 1.694 4 M HN 0.577 nan 8.290 nan 0.000 0.461 5 S N 1.788 117.518 115.700 0.050 0.000 2.776 5 S HA 0.481 4.951 4.470 0.001 0.000 0.284 5 S C -0.816 173.833 174.600 0.082 0.000 1.160 5 S CA -0.773 57.464 58.200 0.061 0.000 1.051 5 S CB 1.483 64.720 63.200 0.062 0.000 1.037 5 S HN 0.571 nan 8.310 nan 0.000 0.485 6 Q N 1.856 121.704 119.800 0.079 0.000 2.245 6 Q HA 0.747 5.087 4.340 0.001 0.000 0.256 6 Q C -0.607 175.453 176.000 0.100 0.000 0.942 6 Q CA -0.609 55.266 55.803 0.120 0.000 0.896 6 Q CB 1.700 30.520 28.738 0.136 0.000 1.272 6 Q HN 0.738 nan 8.270 nan 0.000 0.442 7 S N 0.844 116.612 115.700 0.113 0.000 2.543 7 S HA 0.508 4.978 4.470 0.001 0.000 0.273 7 S C -2.596 172.050 174.600 0.077 0.000 1.152 7 S CA -1.196 57.052 58.200 0.081 0.000 0.910 7 S CB 1.768 65.010 63.200 0.069 0.000 1.105 7 S HN 0.366 nan 8.310 nan 0.000 0.465 8 P HA 0.108 nan 4.420 nan 0.000 0.286 8 P C 0.601 177.935 177.300 0.056 0.000 1.394 8 P CA 0.917 64.046 63.100 0.050 0.000 0.763 8 P CB 0.110 31.834 31.700 0.039 0.000 1.632 9 S N -4.135 111.595 115.700 0.049 0.000 2.760 9 S HA 0.198 4.668 4.470 0.001 0.000 0.263 9 S C -0.058 174.574 174.600 0.053 0.000 1.007 9 S CA 0.086 58.314 58.200 0.047 0.000 1.358 9 S CB -0.663 62.557 63.200 0.033 0.000 1.228 9 S HN 0.583 nan 8.310 nan 0.000 0.684 10 S N 0.774 116.507 115.700 0.055 0.000 2.392 10 S HA 0.578 5.049 4.470 0.001 0.000 0.246 10 S C -0.975 173.656 174.600 0.053 0.000 0.999 10 S CA -0.748 57.487 58.200 0.058 0.000 1.059 10 S CB 0.100 63.326 63.200 0.044 0.000 1.194 10 S HN 0.337 nan 8.310 nan 0.000 0.421 11 L N 1.998 123.257 121.223 0.061 0.000 2.358 11 L HA 0.889 5.229 4.340 0.001 0.000 0.268 11 L C 0.682 177.586 176.870 0.057 0.000 1.032 11 L CA -0.761 54.106 54.840 0.045 0.000 0.805 11 L CB 1.838 43.914 42.059 0.028 0.000 1.253 11 L HN 0.881 nan 8.230 nan 0.000 0.452 12 A N 1.793 124.642 122.820 0.047 0.000 2.855 12 A HA 0.339 4.659 4.320 0.001 0.000 0.301 12 A C -0.430 177.188 177.584 0.057 0.000 1.076 12 A CA -0.225 51.849 52.037 0.061 0.000 1.004 12 A CB 0.223 19.254 19.000 0.051 0.000 1.152 12 A HN 0.340 nan 8.150 nan 0.000 0.531 13 V N 0.633 120.572 119.914 0.041 0.000 2.530 13 V HA 0.363 4.484 4.120 0.001 0.000 0.282 13 V C 0.917 177.024 176.094 0.023 0.000 1.048 13 V CA 0.275 62.587 62.300 0.020 0.000 0.997 13 V CB 1.173 32.994 31.823 -0.003 0.000 0.987 13 V HN 0.652 nan 8.190 nan 0.000 0.477 14 S N 4.809 120.517 115.700 0.012 0.000 2.184 14 S HA 0.409 4.880 4.470 0.001 0.000 0.202 14 S C 0.458 175.054 174.600 -0.007 0.000 1.373 14 S CA 0.263 58.467 58.200 0.007 0.000 1.117 14 S CB -0.035 63.163 63.200 -0.003 0.000 0.715 14 S HN 1.308 nan 8.310 nan 0.000 0.427 15 A N 0.463 123.271 122.820 -0.020 0.000 2.341 15 A HA 0.588 4.908 4.320 0.001 0.000 0.326 15 A C 0.553 178.117 177.584 -0.033 0.000 1.402 15 A CA -0.013 52.008 52.037 -0.027 0.000 0.957 15 A CB -0.985 17.995 19.000 -0.034 0.000 1.151 15 A HN 1.498 nan 8.150 nan 0.000 0.533 16 G N 2.111 110.887 108.800 -0.040 0.000 3.144 16 G HA2 0.014 3.974 3.960 0.001 0.000 0.247 16 G HA3 0.014 3.974 3.960 0.001 0.000 0.247 16 G C -0.563 174.304 174.900 -0.055 0.000 0.899 16 G CA 0.457 45.524 45.100 -0.055 0.000 0.822 16 G HN 1.010 nan 8.290 nan 0.000 0.362 17 E N 0.004 120.164 120.200 -0.067 0.000 2.409 17 E HA 0.358 4.708 4.350 0.001 0.000 0.280 17 E C -0.510 176.045 176.600 -0.076 0.000 1.079 17 E CA -1.157 55.208 56.400 -0.059 0.000 0.840 17 E CB 1.012 30.688 29.700 -0.041 0.000 1.309 17 E HN 0.302 nan 8.360 nan 0.000 0.447 18 K N 2.221 122.582 120.400 -0.065 0.000 2.336 18 K HA 0.189 4.509 4.320 0.001 0.000 0.290 18 K C -1.197 175.360 176.600 -0.071 0.000 1.067 18 K CA 0.057 56.301 56.287 -0.072 0.000 0.962 18 K CB 0.433 32.899 32.500 -0.056 0.000 1.008 18 K HN 0.342 nan 8.250 nan 0.000 0.467 19 V N 4.127 123.983 119.914 -0.096 0.000 2.417 19 V HA 0.424 4.544 4.120 0.001 0.000 0.291 19 V C -1.012 175.008 176.094 -0.123 0.000 1.024 19 V CA -0.279 61.960 62.300 -0.101 0.000 0.861 19 V CB 1.650 33.401 31.823 -0.120 0.000 0.985 19 V HN 0.844 nan 8.190 nan 0.000 0.436 20 T N 8.420 122.915 114.554 -0.097 0.000 2.906 20 T HA 0.537 4.887 4.350 0.001 0.000 0.302 20 T C -0.564 174.089 174.700 -0.078 0.000 1.002 20 T CA -0.493 61.548 62.100 -0.098 0.000 0.988 20 T CB 0.463 69.296 68.868 -0.058 0.000 0.972 20 T HN 0.740 nan 8.240 nan 0.000 0.447 21 M N 3.713 123.237 119.600 -0.127 0.000 2.277 21 M HA 0.475 4.955 4.480 0.001 0.000 0.350 21 M C 0.256 176.561 176.300 0.008 0.000 1.180 21 M CA -0.666 54.594 55.300 -0.066 0.000 1.103 21 M CB 1.821 34.337 32.600 -0.140 0.000 1.577 21 M HN 0.699 nan 8.290 nan 0.000 0.459 22 S N 0.849 116.629 115.700 0.133 0.000 2.473 22 S HA 0.430 4.901 4.470 0.001 0.000 0.307 22 S C -0.487 174.311 174.600 0.329 0.000 1.094 22 S CA -0.925 57.413 58.200 0.230 0.000 1.070 22 S CB 1.609 64.894 63.200 0.143 0.000 1.019 22 S HN 0.902 nan 8.310 nan 0.000 0.480 23 c N 4.461 123.323 118.600 0.435 0.000 2.624 23 c HA 0.454 5.025 4.570 0.001 0.000 0.263 23 c C 0.530 174.777 174.090 0.262 0.000 1.587 23 c CA -0.672 55.832 56.329 0.291 0.000 1.718 23 c CB -2.129 40.383 42.510 0.003 0.000 3.050 23 c HN 1.061 nan 8.230 nan 0.000 0.517 24 K N 1.712 122.260 120.400 0.248 0.000 2.518 24 K HA 0.236 4.557 4.320 0.001 0.000 0.276 24 K C 0.691 177.389 176.600 0.162 0.000 0.974 24 K CA 1.024 57.441 56.287 0.217 0.000 0.986 24 K CB 0.633 33.213 32.500 0.133 0.000 0.901 24 K HN 0.716 nan 8.250 nan 0.000 0.497 25 S N 1.764 117.572 115.700 0.180 0.000 3.379 25 S HA 0.423 4.893 4.470 0.001 0.000 0.273 25 S C 0.307 174.961 174.600 0.090 0.000 1.027 25 S CA -0.472 57.800 58.200 0.119 0.000 1.098 25 S CB 1.225 64.492 63.200 0.111 0.000 1.317 25 S HN 0.565 nan 8.310 nan 0.000 0.715 26 S N 0.923 116.670 115.700 0.079 0.000 2.836 26 S HA 0.151 4.621 4.470 0.001 0.000 0.164 26 S C 1.970 176.608 174.600 0.064 0.000 0.714 26 S CA -0.142 58.096 58.200 0.063 0.000 0.906 26 S CB -0.789 62.443 63.200 0.054 0.000 0.702 26 S HN 0.708 nan 8.310 nan 0.000 0.571 27 Q N 1.516 121.359 119.800 0.071 0.000 1.935 27 Q HA -0.040 4.301 4.340 0.001 0.000 0.212 27 Q C 0.410 176.449 176.000 0.065 0.000 1.008 27 Q CA 1.447 57.295 55.803 0.074 0.000 0.868 27 Q CB -0.679 28.123 28.738 0.108 0.000 0.946 27 Q HN 0.476 nan 8.270 nan 0.000 0.418 28 S N -1.391 114.350 115.700 0.068 0.000 2.322 28 S HA 0.131 4.601 4.470 0.001 0.000 0.321 28 S C -0.035 174.495 174.600 -0.116 0.000 0.712 28 S CA -0.384 57.819 58.200 0.005 0.000 0.793 28 S CB -0.613 62.589 63.200 0.002 0.000 1.162 28 S HN 0.317 nan 8.310 nan 0.000 0.475 29 L N 3.635 124.768 121.223 -0.149 0.000 2.675 29 L HA 0.209 4.549 4.340 0.001 0.000 0.238 29 L C 0.792 177.329 176.870 -0.555 0.000 1.155 29 L CA 0.536 55.078 54.840 -0.496 0.000 0.881 29 L CB -0.341 41.700 42.059 -0.030 0.000 1.008 29 L HN 0.544 nan 8.230 nan 0.000 0.443 30 L N 1.969 123.010 121.223 -0.304 0.000 2.385 30 L HA 0.138 4.478 4.340 0.001 0.000 0.285 30 L C -0.134 176.674 176.870 -0.103 0.000 1.125 30 L CA -0.051 54.690 54.840 -0.165 0.000 0.890 30 L CB 0.229 42.227 42.059 -0.101 0.000 1.251 30 L HN 0.172 nan 8.230 nan 0.000 0.445 31 N N 0.804 119.486 118.700 -0.031 0.000 2.446 31 N HA 0.114 4.855 4.740 0.001 0.000 0.265 31 N C 0.805 176.365 175.510 0.083 0.000 0.975 31 N CA -0.266 52.867 53.050 0.138 0.000 0.928 31 N CB 1.604 40.342 38.487 0.419 0.000 1.160 31 N HN 0.436 nan 8.380 nan 0.000 0.495 32 S N 3.364 119.097 115.700 0.056 0.000 2.387 32 S HA -0.054 4.416 4.470 0.001 0.000 0.226 32 S C 0.856 175.471 174.600 0.024 0.000 1.026 32 S CA 0.416 58.630 58.200 0.023 0.000 0.972 32 S CB -0.060 63.148 63.200 0.013 0.000 0.814 32 S HN 0.517 nan 8.310 nan 0.000 0.477 33 R N 2.789 123.313 120.500 0.040 0.000 4.806 33 R HA 0.177 4.517 4.340 0.001 0.000 0.194 33 R C 0.816 177.136 176.300 0.034 0.000 2.211 33 R CA 0.822 56.938 56.100 0.026 0.000 1.801 33 R CB -2.064 28.247 30.300 0.018 0.000 1.251 33 R HN 0.835 nan 8.270 nan 0.000 0.747 34 T N -5.607 108.963 114.554 0.027 0.000 3.598 34 T HA -0.046 4.305 4.350 0.001 0.000 0.281 34 T C 0.938 175.600 174.700 -0.064 0.000 0.905 34 T CA 0.071 62.183 62.100 0.019 0.000 0.800 34 T CB -0.488 68.489 68.868 0.182 0.000 1.145 34 T HN 0.276 nan 8.240 nan 0.000 0.837 35 R N 1.438 121.910 120.500 -0.048 0.000 3.594 35 R HA -0.185 4.155 4.340 0.001 0.000 0.317 35 R C -0.178 176.024 176.300 -0.162 0.000 0.681 35 R CA 2.078 58.122 56.100 -0.093 0.000 1.656 35 R CB -1.714 28.529 30.300 -0.096 0.000 1.720 35 R HN 0.547 nan 8.270 nan 0.000 0.480 36 K N 1.103 121.324 120.400 -0.298 0.000 2.187 36 K HA 0.119 4.439 4.320 0.001 0.000 0.247 36 K C -0.500 175.884 176.600 -0.360 0.000 1.019 36 K CA 0.145 56.105 56.287 -0.546 0.000 0.893 36 K CB 0.262 31.923 32.500 -1.399 0.000 1.025 36 K HN 0.294 nan 8.250 nan 0.000 0.500 37 N N 1.136 119.643 118.700 -0.321 0.000 2.706 37 N HA 0.121 4.862 4.740 0.001 0.000 0.240 37 N C -1.134 174.364 175.510 -0.020 0.000 1.039 37 N CA -0.244 52.754 53.050 -0.087 0.000 0.888 37 N CB 0.280 38.811 38.487 0.074 0.000 1.128 37 N HN 0.350 nan 8.380 nan 0.000 0.512 38 Y N 2.358 122.727 120.300 0.116 0.000 2.990 38 Y HA 0.049 4.599 4.550 0.000 0.000 0.360 38 Y C 0.163 176.140 175.900 0.128 0.000 1.130 38 Y CA 0.014 58.264 58.100 0.250 0.000 2.047 38 Y CB -0.115 38.516 38.460 0.284 0.000 2.189 38 Y HN 0.379 nan 8.280 nan 0.000 0.406 39 L N 0.556 121.840 121.223 0.102 0.000 2.388 39 L HA 0.958 5.298 4.340 0.001 0.000 0.264 39 L C -1.074 175.721 176.870 -0.125 0.000 0.998 39 L CA -0.596 54.127 54.840 -0.195 0.000 0.817 39 L CB 1.759 43.323 42.059 -0.826 0.000 1.338 39 L HN 0.160 nan 8.230 nan 0.000 0.414 40 A N 3.108 125.774 122.820 -0.256 0.000 2.552 40 A HA 0.895 5.215 4.320 0.001 0.000 0.288 40 A C -2.468 174.869 177.584 -0.410 0.000 1.193 40 A CA -0.520 51.401 52.037 -0.194 0.000 0.713 40 A CB 1.355 20.233 19.000 -0.204 0.000 1.305 40 A HN 0.724 nan 8.150 nan 0.000 0.424 41 W N -0.620 120.558 121.300 -0.204 0.000 2.968 41 W HA 0.621 5.281 4.660 0.000 0.000 0.337 41 W C -1.589 174.770 176.519 -0.265 0.000 1.060 41 W CA -0.054 57.230 57.345 -0.101 0.000 1.240 41 W CB 1.168 30.658 29.460 0.050 0.000 1.370 41 W HN 0.565 nan 8.180 nan 0.000 0.459 42 Y N 2.334 122.801 120.300 0.278 0.000 2.352 42 Y HA 0.392 4.942 4.550 0.000 0.000 0.339 42 Y C 0.368 176.313 175.900 0.075 0.000 0.992 42 Y CA -1.002 57.168 58.100 0.118 0.000 1.100 42 Y CB 1.916 40.408 38.460 0.054 0.000 1.192 42 Y HN 0.328 nan 8.280 nan 0.000 0.458 43 Q N 3.585 123.426 119.800 0.068 0.000 2.309 43 Q HA 0.396 4.737 4.340 0.001 0.000 0.264 43 Q C -1.516 174.386 176.000 -0.162 0.000 1.008 43 Q CA -0.898 54.818 55.803 -0.145 0.000 0.853 43 Q CB 2.027 30.650 28.738 -0.192 0.000 1.314 43 Q HN 0.805 nan 8.270 nan 0.000 0.448 44 Q N 3.489 123.149 119.800 -0.234 0.000 2.786 44 Q HA 0.285 4.626 4.340 0.001 0.000 0.240 44 Q C -1.424 174.490 176.000 -0.144 0.000 0.928 44 Q CA -0.309 55.383 55.803 -0.185 0.000 0.721 44 Q CB 1.237 29.829 28.738 -0.244 0.000 1.318 44 Q HN 0.556 nan 8.270 nan 0.000 0.474 45 K N 3.042 123.374 120.400 -0.115 0.000 2.326 45 K HA 0.273 4.593 4.320 0.001 0.000 0.275 45 K C -2.447 174.117 176.600 -0.061 0.000 1.018 45 K CA -1.627 54.615 56.287 -0.075 0.000 0.962 45 K CB 0.488 32.960 32.500 -0.046 0.000 0.953 45 K HN 0.317 nan 8.250 nan 0.000 0.475 46 P HA -0.119 nan 4.420 nan 0.000 0.258 46 P C 0.337 177.615 177.300 -0.036 0.000 1.172 46 P CA 1.181 64.262 63.100 -0.031 0.000 0.762 46 P CB 0.310 32.002 31.700 -0.014 0.000 0.764 47 G N 1.421 110.197 108.800 -0.041 0.000 2.132 47 G HA2 -0.203 3.758 3.960 0.001 0.000 0.234 47 G HA3 -0.203 3.758 3.960 0.001 0.000 0.234 47 G C -0.036 174.835 174.900 -0.048 0.000 0.989 47 G CA -0.417 44.659 45.100 -0.040 0.000 0.676 47 G HN 0.541 nan 8.290 nan 0.000 0.522 48 Q N -0.350 119.414 119.800 -0.060 0.000 2.458 48 Q HA 0.601 4.942 4.340 0.001 0.000 0.282 48 Q C 0.025 175.974 176.000 -0.086 0.000 1.106 48 Q CA -0.205 55.559 55.803 -0.066 0.000 0.814 48 Q CB 1.942 30.642 28.738 -0.063 0.000 1.425 48 Q HN 0.454 nan 8.270 nan 0.000 0.437 49 S N 1.736 117.385 115.700 -0.084 0.000 2.531 49 S HA 0.275 4.746 4.470 0.001 0.000 0.279 49 S C -2.217 172.312 174.600 -0.119 0.000 1.305 49 S CA -0.846 57.291 58.200 -0.105 0.000 1.058 49 S CB 0.315 63.462 63.200 -0.088 0.000 0.899 49 S HN 0.215 nan 8.310 nan 0.000 0.493 50 P HA 0.099 nan 4.420 nan 0.000 0.274 50 P C -0.705 176.549 177.300 -0.078 0.000 1.248 50 P CA 0.250 63.248 63.100 -0.170 0.000 0.827 50 P CB 0.309 31.843 31.700 -0.277 0.000 0.972 51 K N -0.898 119.512 120.400 0.016 0.000 2.578 51 K HA 0.375 4.695 4.320 0.001 0.000 0.269 51 K C -1.606 175.083 176.600 0.150 0.000 0.941 51 K CA -0.739 55.588 56.287 0.067 0.000 0.847 51 K CB 1.469 33.955 32.500 -0.023 0.000 1.397 51 K HN 0.163 nan 8.250 nan 0.000 0.422 52 V N 4.016 123.988 119.914 0.097 0.000 2.567 52 V HA 0.341 4.461 4.120 0.001 0.000 0.289 52 V C 0.758 176.764 176.094 -0.146 0.000 1.049 52 V CA -0.150 62.080 62.300 -0.117 0.000 0.969 52 V CB 0.814 32.499 31.823 -0.230 0.000 0.995 52 V HN 0.685 nan 8.190 nan 0.000 0.471 53 L N 5.237 126.370 121.223 -0.150 0.000 2.519 53 L HA 0.374 4.714 4.340 0.001 0.000 0.194 53 L C 0.022 176.930 176.870 0.063 0.000 1.072 53 L CA 0.374 55.173 54.840 -0.069 0.000 0.845 53 L CB 0.535 42.570 42.059 -0.041 0.000 1.138 53 L HN 0.436 nan 8.230 nan 0.000 0.487 54 I N -1.030 119.635 120.570 0.157 0.000 3.206 54 I HA 0.412 4.582 4.170 0.001 0.000 0.313 54 I C -1.055 175.303 176.117 0.401 0.000 1.103 54 I CA -0.681 60.809 61.300 0.317 0.000 0.985 54 I CB 1.804 40.032 38.000 0.381 0.000 1.240 54 I HN 0.036 nan 8.210 nan 0.000 0.464 55 Y N -1.098 119.208 120.300 0.011 0.000 2.573 55 Y HA 0.442 4.993 4.550 0.001 0.000 0.328 55 Y C -1.214 174.771 175.900 0.142 0.000 1.170 55 Y CA -2.279 55.809 58.100 -0.019 0.000 1.078 55 Y CB 0.117 38.474 38.460 -0.171 0.000 1.341 55 Y HN 0.637 nan 8.280 nan 0.000 0.459 56 W N 1.737 122.919 121.300 -0.197 0.000 3.160 56 W HA -0.106 4.554 4.660 0.001 0.000 0.299 56 W C 1.210 177.630 176.519 -0.165 0.000 1.141 56 W CA 2.740 59.894 57.345 -0.319 0.000 0.612 56 W CB -1.714 27.447 29.460 -0.497 0.000 2.186 56 W HN 1.930 nan 8.180 nan 0.000 1.364 57 A N -2.984 119.924 122.820 0.148 0.000 1.284 57 A HA -0.334 3.986 4.320 0.001 0.000 0.217 57 A C 1.474 179.169 177.584 0.186 0.000 0.488 57 A CA 1.901 54.063 52.037 0.208 0.000 1.098 57 A CB -1.958 17.145 19.000 0.170 0.000 1.469 57 A HN 0.764 nan 8.150 nan 0.000 0.723 58 S N 0.834 116.589 115.700 0.092 0.000 2.664 58 S HA 0.397 4.867 4.470 0.001 0.000 0.245 58 S C 0.078 174.696 174.600 0.030 0.000 1.019 58 S CA 0.606 58.848 58.200 0.071 0.000 0.996 58 S CB 0.487 63.717 63.200 0.050 0.000 0.878 58 S HN 0.825 nan 8.310 nan 0.000 0.493 59 T N 3.502 118.039 114.554 -0.028 0.000 2.780 59 T HA 0.326 4.677 4.350 0.001 0.000 0.294 59 T C 0.359 175.086 174.700 0.046 0.000 0.949 59 T CA -0.356 61.662 62.100 -0.137 0.000 1.074 59 T CB 0.770 69.263 68.868 -0.625 0.000 0.910 59 T HN 0.198 nan 8.240 nan 0.000 0.501 60 R N 1.998 122.555 120.500 0.094 0.000 2.500 60 R HA 0.449 4.790 4.340 0.001 0.000 0.275 60 R C 0.371 176.789 176.300 0.196 0.000 1.051 60 R CA -0.758 55.432 56.100 0.150 0.000 1.088 60 R CB 1.064 31.425 30.300 0.101 0.000 1.063 60 R HN 0.607 nan 8.270 nan 0.000 0.511 61 E N 0.472 120.749 120.200 0.129 0.000 2.961 61 E HA 0.153 4.503 4.350 0.001 0.000 0.254 61 E C -0.731 175.893 176.600 0.039 0.000 1.192 61 E CA -0.437 56.005 56.400 0.070 0.000 1.069 61 E CB 0.650 30.306 29.700 -0.073 0.000 1.338 61 E HN 0.384 nan 8.360 nan 0.000 0.596 62 S N 0.585 116.286 115.700 0.002 0.000 2.555 62 S HA 0.342 4.812 4.470 0.001 0.000 0.293 62 S C 0.074 174.681 174.600 0.012 0.000 1.248 62 S CA 0.361 58.564 58.200 0.005 0.000 1.096 62 S CB -0.690 62.503 63.200 -0.012 0.000 0.881 62 S HN 0.812 nan 8.310 nan 0.000 0.498 63 G N 2.708 111.523 108.800 0.024 0.000 2.732 63 G HA2 -0.109 3.851 3.960 0.001 0.000 0.344 63 G HA3 -0.109 3.851 3.960 0.001 0.000 0.344 63 G C -0.474 174.451 174.900 0.042 0.000 0.089 63 G CA -0.371 44.749 45.100 0.033 0.000 1.231 63 G HN 0.895 nan 8.290 nan 0.000 0.565 64 V N 6.173 126.127 119.914 0.067 0.000 2.559 64 V HA 0.294 4.415 4.120 0.001 0.000 0.289 64 V C -1.918 174.279 176.094 0.172 0.000 1.036 64 V CA -1.383 60.977 62.300 0.101 0.000 0.887 64 V CB 2.172 34.042 31.823 0.078 0.000 1.022 64 V HN 0.734 nan 8.190 nan 0.000 0.442 65 P HA -0.159 nan 4.420 nan 0.000 0.261 65 P C 0.867 178.254 177.300 0.144 0.000 1.133 65 P CA 0.698 63.914 63.100 0.192 0.000 0.756 65 P CB 0.454 32.326 31.700 0.286 0.000 0.726 66 D N 3.662 124.092 120.400 0.052 0.000 2.362 66 D HA -0.200 4.440 4.640 0.001 0.000 0.215 66 D C 1.632 177.930 176.300 -0.005 0.000 0.978 66 D CA 1.028 55.045 54.000 0.027 0.000 0.921 66 D CB 0.266 41.067 40.800 0.001 0.000 0.895 66 D HN 0.494 nan 8.370 nan 0.000 0.494 67 R N -0.622 119.838 120.500 -0.067 0.000 2.057 67 R HA -0.072 4.268 4.340 0.001 0.000 0.229 67 R C 0.931 177.077 176.300 -0.256 0.000 1.136 67 R CA 0.377 56.328 56.100 -0.248 0.000 0.952 67 R CB -0.956 29.063 30.300 -0.468 0.000 0.848 67 R HN -0.045 nan 8.270 nan 0.000 0.430 68 F N 2.090 122.022 119.950 -0.030 0.000 2.538 68 F HA 0.185 4.712 4.527 0.000 0.000 0.371 68 F C 0.064 175.834 175.800 -0.051 0.000 1.087 68 F CA 0.385 58.354 58.000 -0.053 0.000 1.250 68 F CB 1.192 40.180 39.000 -0.021 0.000 1.110 68 F HN -0.042 nan 8.300 nan 0.000 0.570 69 T N 2.691 117.288 114.554 0.072 0.000 3.066 69 T HA 0.407 4.758 4.350 0.001 0.000 0.318 69 T C 0.204 174.906 174.700 0.003 0.000 0.979 69 T CA -0.847 61.276 62.100 0.038 0.000 1.025 69 T CB 0.932 69.803 68.868 0.005 0.000 1.002 69 T HN 0.898 nan 8.240 nan 0.000 0.453 70 G N 2.535 111.359 108.800 0.039 0.000 2.491 70 G HA2 0.492 4.452 3.960 0.001 0.000 0.238 70 G HA3 0.492 4.452 3.960 0.001 0.000 0.238 70 G C -0.439 174.510 174.900 0.083 0.000 1.277 70 G CA -0.332 44.808 45.100 0.067 0.000 0.851 70 G HN 0.660 nan 8.290 nan 0.000 0.573 71 R N 1.146 121.723 120.500 0.129 0.000 2.695 71 R HA 0.559 4.899 4.340 0.001 0.000 0.288 71 R C 0.018 176.408 176.300 0.151 0.000 1.344 71 R CA -0.125 56.037 56.100 0.103 0.000 1.005 71 R CB 1.833 32.156 30.300 0.038 0.000 1.233 71 R HN 0.994 nan 8.270 nan 0.000 0.442 72 G N -0.284 108.586 108.800 0.118 0.000 2.427 72 G HA2 0.457 4.418 3.960 0.001 0.000 0.306 72 G HA3 0.457 4.418 3.960 0.001 0.000 0.306 72 G C -1.211 173.660 174.900 -0.049 0.000 1.280 72 G CA -0.156 44.952 45.100 0.013 0.000 0.837 72 G HN 0.379 nan 8.290 nan 0.000 0.482 73 S N -0.931 114.610 115.700 -0.265 0.000 3.643 73 S HA 0.565 5.035 4.470 0.001 0.000 0.118 73 S C 0.333 174.776 174.600 -0.262 0.000 0.816 73 S CA 0.947 59.028 58.200 -0.199 0.000 0.789 73 S CB -0.612 62.525 63.200 -0.105 0.000 1.279 73 S HN 2.916 nan 8.310 nan 0.000 0.643 74 G N 2.348 110.957 108.800 -0.318 0.000 1.894 74 G HA2 -0.029 3.931 3.960 0.001 0.000 0.076 74 G HA3 -0.029 3.931 3.960 0.001 0.000 0.076 74 G C 0.527 175.257 174.900 -0.283 0.000 0.954 74 G CA 0.522 45.460 45.100 -0.270 0.000 1.214 74 G HN 0.946 nan 8.290 nan 0.000 0.409 75 T N 1.240 115.622 114.554 -0.287 0.000 3.015 75 T HA 0.370 4.720 4.350 0.001 0.000 0.250 75 T C -0.369 174.256 174.700 -0.126 0.000 1.057 75 T CA 1.286 63.319 62.100 -0.112 0.000 1.066 75 T CB 0.140 68.979 68.868 -0.047 0.000 0.959 75 T HN 0.370 nan 8.240 nan 0.000 0.488 76 D N 0.441 120.560 120.400 -0.468 0.000 2.498 76 D HA 0.626 5.266 4.640 0.001 0.000 0.247 76 D C -0.986 174.967 176.300 -0.577 0.000 1.070 76 D CA -0.430 53.437 54.000 -0.221 0.000 0.842 76 D CB 1.478 42.230 40.800 -0.081 0.000 1.361 76 D HN 0.188 nan 8.370 nan 0.000 0.484 77 F N -0.641 119.387 119.950 0.130 0.000 2.643 77 F HA 0.687 5.214 4.527 0.001 0.000 0.314 77 F C 0.096 176.060 175.800 0.273 0.000 1.096 77 F CA -1.251 56.871 58.000 0.205 0.000 0.953 77 F CB 2.214 41.370 39.000 0.260 0.000 1.345 77 F HN 0.132 nan 8.300 nan 0.000 0.468 78 T N 0.073 114.858 114.554 0.386 0.000 2.916 78 T HA 0.646 4.997 4.350 0.001 0.000 0.298 78 T C -1.648 173.019 174.700 -0.055 0.000 1.031 78 T CA -0.702 61.507 62.100 0.182 0.000 0.993 78 T CB 1.714 70.618 68.868 0.061 0.000 1.045 78 T HN 0.760 nan 8.240 nan 0.000 0.454 79 L N 2.851 123.742 121.223 -0.554 0.000 2.289 79 L HA 0.796 5.137 4.340 0.001 0.000 0.285 79 L C -0.156 176.471 176.870 -0.406 0.000 1.049 79 L CA 0.110 54.487 54.840 -0.772 0.000 0.804 79 L CB 1.796 42.865 42.059 -1.649 0.000 1.195 79 L HN 0.982 nan 8.230 nan 0.000 0.428 80 T N 6.148 120.557 114.554 -0.242 0.000 2.881 80 T HA 0.516 4.866 4.350 0.001 0.000 0.291 80 T C -0.550 174.040 174.700 -0.183 0.000 0.990 80 T CA -0.449 61.541 62.100 -0.183 0.000 0.976 80 T CB 0.441 69.231 68.868 -0.129 0.000 0.970 80 T HN 0.493 nan 8.240 nan 0.000 0.438 81 I N 4.920 125.347 120.570 -0.239 0.000 2.282 81 I HA 0.191 4.361 4.170 0.001 0.000 0.290 81 I C 1.221 177.173 176.117 -0.275 0.000 1.090 81 I CA -0.417 60.667 61.300 -0.361 0.000 1.231 81 I CB 1.270 39.069 38.000 -0.335 0.000 1.434 81 I HN 0.615 nan 8.210 nan 0.000 0.487 82 S N 3.436 118.973 115.700 -0.271 0.000 2.805 82 S HA -0.045 4.426 4.470 0.001 0.000 0.230 82 S C 0.631 175.135 174.600 -0.159 0.000 0.968 82 S CA 0.555 58.645 58.200 -0.182 0.000 0.976 82 S CB -0.502 62.613 63.200 -0.142 0.000 0.787 82 S HN 0.871 nan 8.310 nan 0.000 0.533 83 S N -1.052 114.540 115.700 -0.180 0.000 4.368 83 S HA 0.008 4.478 4.470 0.001 0.000 0.068 83 S C -0.192 174.326 174.600 -0.137 0.000 0.860 83 S CA -0.427 57.694 58.200 -0.132 0.000 0.853 83 S CB -1.754 61.380 63.200 -0.110 0.000 0.797 83 S HN 0.465 nan 8.310 nan 0.000 0.762 84 V N -0.586 119.247 119.914 -0.134 0.000 3.393 84 V HA 0.526 4.646 4.120 0.001 0.000 0.296 84 V C 0.238 176.298 176.094 -0.057 0.000 1.204 84 V CA 0.665 62.905 62.300 -0.100 0.000 1.323 84 V CB 0.343 32.136 31.823 -0.051 0.000 1.017 84 V HN 0.952 nan 8.190 nan 0.000 0.511 85 Q N 0.233 120.021 119.800 -0.020 0.000 2.841 85 Q HA 0.556 4.897 4.340 0.001 0.000 0.309 85 Q C 0.818 176.837 176.000 0.031 0.000 0.868 85 Q CA -0.118 55.684 55.803 -0.002 0.000 0.760 85 Q CB 1.396 30.125 28.738 -0.015 0.000 1.454 85 Q HN 1.132 nan 8.270 nan 0.000 0.449 86 A N 1.150 123.985 122.820 0.025 0.000 1.891 86 A HA -0.277 4.044 4.320 0.001 0.000 0.221 86 A C 1.062 178.683 177.584 0.062 0.000 1.394 86 A CA 2.738 54.795 52.037 0.034 0.000 0.730 86 A CB -1.238 17.772 19.000 0.016 0.000 0.845 86 A HN 0.739 nan 8.150 nan 0.000 0.471 87 E N -0.430 119.810 120.200 0.067 0.000 2.413 87 E HA -0.048 4.303 4.350 0.001 0.000 0.204 87 E C -0.479 176.224 176.600 0.172 0.000 1.275 87 E CA 0.922 57.379 56.400 0.095 0.000 1.090 87 E CB -0.313 29.439 29.700 0.088 0.000 1.145 87 E HN 0.563 nan 8.360 nan 0.000 0.472 88 D N -0.153 120.357 120.400 0.184 0.000 2.449 88 D HA -0.085 4.555 4.640 0.001 0.000 0.255 88 D C 0.428 176.909 176.300 0.302 0.000 1.121 88 D CA -0.142 54.048 54.000 0.316 0.000 0.830 88 D CB -0.042 40.919 40.800 0.268 0.000 1.280 88 D HN 0.140 nan 8.370 nan 0.000 0.522 89 Q N 1.475 121.381 119.800 0.175 0.000 2.605 89 Q HA 0.141 4.481 4.340 0.001 0.000 0.184 89 Q C -0.140 175.925 176.000 0.108 0.000 1.188 89 Q CA 0.068 55.958 55.803 0.145 0.000 0.906 89 Q CB -0.405 28.387 28.738 0.090 0.000 1.695 89 Q HN 0.247 nan 8.270 nan 0.000 0.479 90 A N 0.772 123.658 122.820 0.110 0.000 3.884 90 A HA 0.780 5.100 4.320 0.001 0.000 0.170 90 A C -0.868 176.666 177.584 -0.083 0.000 0.825 90 A CA -0.268 51.737 52.037 -0.053 0.000 0.978 90 A CB 1.128 19.997 19.000 -0.217 0.000 1.566 90 A HN 0.200 nan 8.150 nan 0.000 0.770 91 V N -0.515 119.210 119.914 -0.315 0.000 2.817 91 V HA 0.452 4.572 4.120 0.001 0.000 0.303 91 V C -1.993 173.932 176.094 -0.283 0.000 1.151 91 V CA -0.476 61.771 62.300 -0.089 0.000 0.929 91 V CB 1.336 33.250 31.823 0.152 0.000 1.030 91 V HN 0.626 nan 8.190 nan 0.000 0.427 92 Y N 3.422 123.879 120.300 0.261 0.000 2.331 92 Y HA 0.774 5.324 4.550 0.001 0.000 0.338 92 Y C -0.370 175.797 175.900 0.445 0.000 0.992 92 Y CA -0.724 57.597 58.100 0.368 0.000 1.121 92 Y CB 1.177 39.803 38.460 0.276 0.000 1.184 92 Y HN 0.555 nan 8.280 nan 0.000 0.469 93 Y N 0.974 121.497 120.300 0.371 0.000 2.631 93 Y HA 0.670 5.220 4.550 0.001 0.000 0.328 93 Y C -0.142 175.913 175.900 0.259 0.000 1.118 93 Y CA -2.009 56.269 58.100 0.296 0.000 1.206 93 Y CB 1.787 40.337 38.460 0.151 0.000 1.337 93 Y HN 0.670 nan 8.280 nan 0.000 0.515 94 c N 0.307 119.026 118.600 0.198 0.000 3.027 94 c HA 0.598 5.169 4.570 0.001 0.000 0.350 94 c C -0.697 173.351 174.090 -0.069 0.000 1.042 94 c CA -1.499 54.675 56.329 -0.259 0.000 1.350 94 c CB -0.586 41.162 42.510 -1.269 0.000 1.809 94 c HN 0.876 nan 8.230 nan 0.000 0.513 95 K N 2.389 122.846 120.400 0.095 0.000 2.098 95 K HA 0.737 5.058 4.320 0.001 0.000 0.244 95 K C -0.423 176.057 176.600 -0.201 0.000 1.014 95 K CA -0.158 55.996 56.287 -0.221 0.000 0.917 95 K CB 0.795 33.043 32.500 -0.420 0.000 1.072 95 K HN 0.765 nan 8.250 nan 0.000 0.477 96 Q N -0.079 119.589 119.800 -0.221 0.000 2.304 96 Q HA 0.526 4.867 4.340 0.001 0.000 0.270 96 Q C -1.076 174.912 176.000 -0.020 0.000 1.035 96 Q CA -0.740 55.012 55.803 -0.084 0.000 0.781 96 Q CB 2.080 30.781 28.738 -0.062 0.000 1.261 96 Q HN 0.680 nan 8.270 nan 0.000 0.444 97 A N 2.089 124.960 122.820 0.086 0.000 2.564 97 A HA 0.170 4.491 4.320 0.001 0.000 0.279 97 A C 0.441 178.086 177.584 0.101 0.000 1.232 97 A CA -0.327 51.750 52.037 0.066 0.000 0.950 97 A CB -0.360 18.692 19.000 0.087 0.000 1.138 97 A HN 0.791 nan 8.150 nan 0.000 0.526 98 Y N 0.900 121.217 120.300 0.029 0.000 2.097 98 Y HA 0.016 4.566 4.550 0.001 0.000 0.282 98 Y C 0.369 176.249 175.900 -0.034 0.000 1.152 98 Y CA 1.758 59.860 58.100 0.002 0.000 1.136 98 Y CB 0.048 38.546 38.460 0.063 0.000 0.975 98 Y HN 0.250 nan 8.280 nan 0.000 0.498 99 I N 2.642 123.191 120.570 -0.036 0.000 2.447 99 I HA 0.279 4.450 4.170 0.001 0.000 0.287 99 I C -2.480 173.608 176.117 -0.047 0.000 1.023 99 I CA -2.378 58.862 61.300 -0.099 0.000 1.083 99 I CB 2.059 40.024 38.000 -0.058 0.000 1.245 99 I HN -0.060 nan 8.210 nan 0.000 0.434 100 P HA 0.133 nan 4.420 nan 0.000 0.268 100 P C -2.488 174.790 177.300 -0.037 0.000 1.204 100 P CA -0.736 62.335 63.100 -0.048 0.000 0.768 100 P CB -0.113 31.556 31.700 -0.051 0.000 0.842 101 P HA 0.250 nan 4.420 nan 0.000 0.276 101 P C -0.085 177.174 177.300 -0.069 0.000 1.252 101 P CA -0.492 62.582 63.100 -0.044 0.000 0.802 101 P CB 0.630 32.312 31.700 -0.031 0.000 1.035 102 L N 0.786 121.948 121.223 -0.101 0.000 2.474 102 L HA 0.323 4.663 4.340 0.001 0.000 0.259 102 L C 0.920 177.637 176.870 -0.254 0.000 1.232 102 L CA 1.302 56.033 54.840 -0.182 0.000 0.821 102 L CB -0.214 41.697 42.059 -0.247 0.000 1.108 102 L HN 0.500 nan 8.230 nan 0.000 0.495 103 T N 0.639 114.945 114.554 -0.413 0.000 3.295 103 T HA 0.477 4.828 4.350 0.001 0.000 0.331 103 T C -0.781 173.687 174.700 -0.387 0.000 1.142 103 T CA -0.456 61.442 62.100 -0.337 0.000 1.078 103 T CB 0.533 69.330 68.868 -0.118 0.000 1.150 103 T HN 0.107 nan 8.240 nan 0.000 0.465 104 F N 0.759 120.729 119.950 0.035 0.000 2.544 104 F HA 0.883 5.410 4.527 0.000 0.000 0.378 104 F C 1.282 177.096 175.800 0.024 0.000 1.112 104 F CA -0.558 57.472 58.000 0.050 0.000 1.115 104 F CB 0.969 40.051 39.000 0.136 0.000 1.436 104 F HN 0.722 nan 8.300 nan 0.000 0.496 105 G N -0.999 107.960 108.800 0.264 0.000 3.042 105 G HA2 0.562 4.522 3.960 0.001 0.000 0.278 105 G HA3 0.562 4.522 3.960 0.001 0.000 0.278 105 G C -0.119 174.780 174.900 -0.002 0.000 1.371 105 G CA -0.327 44.831 45.100 0.096 0.000 1.009 105 G HN 0.808 nan 8.290 nan 0.000 0.523 106 A N -0.843 121.963 122.820 -0.024 0.000 2.037 106 A HA 0.564 4.884 4.320 0.001 0.000 0.200 106 A C 1.316 178.733 177.584 -0.280 0.000 1.230 106 A CA 2.017 53.995 52.037 -0.098 0.000 0.695 106 A CB -0.883 18.091 19.000 -0.043 0.000 0.883 106 A HN 2.468 nan 8.150 nan 0.000 0.502 107 G N -4.172 104.526 108.800 -0.170 0.000 2.358 107 G HA2 0.423 4.384 3.960 0.001 0.000 0.303 107 G HA3 0.423 4.384 3.960 0.001 0.000 0.303 107 G C -0.784 174.112 174.900 -0.006 0.000 1.537 107 G CA -0.103 44.901 45.100 -0.160 0.000 0.928 107 G HN 0.728 nan 8.290 nan 0.000 0.656 108 T N 1.573 116.185 114.554 0.097 0.000 2.997 108 T HA 0.346 4.696 4.350 0.001 0.000 0.311 108 T C 0.628 175.442 174.700 0.189 0.000 1.079 108 T CA -0.321 61.854 62.100 0.126 0.000 0.982 108 T CB 0.672 69.620 68.868 0.133 0.000 1.032 108 T HN 0.678 nan 8.240 nan 0.000 0.581 109 K N 3.262 123.738 120.400 0.127 0.000 2.489 109 K HA 0.118 4.438 4.320 0.001 0.000 0.278 109 K C -0.352 176.361 176.600 0.188 0.000 1.000 109 K CA -0.534 55.845 56.287 0.154 0.000 1.012 109 K CB 0.291 32.852 32.500 0.102 0.000 0.903 109 K HN 0.367 nan 8.250 nan 0.000 0.485 110 L N 4.838 126.221 121.223 0.267 0.000 2.264 110 L HA 0.241 4.582 4.340 0.001 0.000 0.287 110 L C -0.225 176.754 176.870 0.182 0.000 1.039 110 L CA 0.277 55.262 54.840 0.241 0.000 0.829 110 L CB 0.932 43.209 42.059 0.363 0.000 1.211 110 L HN 0.782 nan 8.230 nan 0.000 0.427 111 E N 3.867 124.154 120.200 0.145 0.000 4.111 111 E HA 0.477 4.827 4.350 0.001 0.000 0.312 111 E C -1.200 175.484 176.600 0.141 0.000 1.208 111 E CA -0.853 55.638 56.400 0.152 0.000 1.785 111 E CB 0.831 30.627 29.700 0.160 0.000 1.660 111 E HN 0.405 nan 8.360 nan 0.000 0.734 112 L N -0.164 121.155 121.223 0.160 0.000 2.568 112 L HA 0.409 4.749 4.340 0.001 0.000 0.257 112 L C -1.771 175.200 176.870 0.168 0.000 1.024 112 L CA -0.583 54.334 54.840 0.128 0.000 0.854 112 L CB 2.148 44.274 42.059 0.111 0.000 1.460 112 L HN 0.344 nan 8.230 nan 0.000 0.409 113 K N 2.167 122.628 120.400 0.101 0.000 2.397 113 K HA 0.610 4.930 4.320 0.001 0.000 0.253 113 K C -1.063 175.509 176.600 -0.047 0.000 0.932 113 K CA -0.539 55.814 56.287 0.110 0.000 0.795 113 K CB 2.705 35.258 32.500 0.088 0.000 1.159 113 K HN 0.779 nan 8.250 nan 0.000 0.424 114 R N 0.117 120.424 120.500 -0.321 0.000 2.668 114 R HA 0.674 5.014 4.340 0.001 0.000 0.272 114 R C -0.778 175.182 176.300 -0.567 0.000 1.019 114 R CA -0.909 54.941 56.100 -0.415 0.000 0.894 114 R CB 0.934 31.015 30.300 -0.366 0.000 1.228 114 R HN 0.466 nan 8.270 nan 0.000 0.460 115 A N 1.864 124.524 122.820 -0.267 0.000 2.583 115 A HA 0.080 4.401 4.320 0.001 0.000 0.231 115 A C -0.440 177.057 177.584 -0.146 0.000 1.065 115 A CA 0.346 52.293 52.037 -0.149 0.000 0.760 115 A CB -0.225 18.727 19.000 -0.080 0.000 1.001 115 A HN 0.756 nan 8.150 nan 0.000 0.509 116 D N 0.111 120.520 120.400 0.015 0.000 2.400 116 D HA 0.472 5.113 4.640 0.001 0.000 0.238 116 D C 0.143 176.490 176.300 0.078 0.000 1.157 116 D CA 1.655 55.737 54.000 0.137 0.000 0.889 116 D CB 0.761 41.659 40.800 0.164 0.000 1.199 116 D HN 0.887 nan 8.370 nan 0.000 0.436 117 A N 0.491 123.381 122.820 0.117 0.000 2.513 117 A HA 0.643 4.963 4.320 0.001 0.000 0.296 117 A C -0.589 176.992 177.584 -0.005 0.000 1.052 117 A CA -0.631 51.437 52.037 0.052 0.000 0.714 117 A CB 1.177 20.209 19.000 0.053 0.000 1.279 117 A HN 0.574 nan 8.150 nan 0.000 0.397 118 A N 2.945 125.730 122.820 -0.058 0.000 2.462 118 A HA 0.608 4.929 4.320 0.001 0.000 0.243 118 A C -2.414 175.172 177.584 0.005 0.000 1.076 118 A CA -0.852 51.123 52.037 -0.104 0.000 0.773 118 A CB -0.637 18.327 19.000 -0.060 0.000 1.010 118 A HN 0.505 nan 8.150 nan 0.000 0.493 119 P HA 0.178 nan 4.420 nan 0.000 0.267 119 P C -0.421 176.942 177.300 0.106 0.000 1.209 119 P CA 0.380 63.563 63.100 0.138 0.000 0.763 119 P CB 0.514 32.281 31.700 0.112 0.000 0.816 120 T N 2.846 117.474 114.554 0.123 0.000 2.749 120 T HA 0.291 4.642 4.350 0.001 0.000 0.295 120 T C 0.736 175.495 174.700 0.097 0.000 0.936 120 T CA -0.515 61.635 62.100 0.084 0.000 1.060 120 T CB 0.397 69.310 68.868 0.075 0.000 0.904 120 T HN -0.009 nan 8.240 nan 0.000 0.500 121 V N 2.169 122.120 119.914 0.062 0.000 3.653 121 V HA 0.822 4.943 4.120 0.001 0.000 0.281 121 V C 0.276 176.398 176.094 0.048 0.000 1.132 121 V CA -0.890 61.449 62.300 0.066 0.000 0.915 121 V CB 1.321 33.152 31.823 0.013 0.000 1.241 121 V HN 1.136 nan 8.190 nan 0.000 0.441 122 S N 0.043 115.744 115.700 0.000 0.000 2.596 122 S HA 0.524 4.994 4.470 0.001 0.000 0.305 122 S C -1.259 173.125 174.600 -0.360 0.000 1.086 122 S CA -0.448 57.647 58.200 -0.175 0.000 0.909 122 S CB 0.939 64.169 63.200 0.051 0.000 1.106 122 S HN 0.687 nan 8.310 nan 0.000 0.450 123 I N 1.978 122.200 120.570 -0.581 0.000 2.707 123 I HA 0.934 5.105 4.170 0.001 0.000 0.309 123 I C -1.691 173.878 176.117 -0.914 0.000 1.001 123 I CA -1.100 59.889 61.300 -0.519 0.000 1.129 123 I CB 1.284 39.143 38.000 -0.235 0.000 1.308 123 I HN 0.774 nan 8.210 nan 0.000 0.466 124 F N 4.727 124.471 119.950 -0.344 0.000 2.622 124 F HA 0.469 4.996 4.527 0.001 0.000 0.318 124 F C -2.545 172.988 175.800 -0.445 0.000 1.135 124 F CA -1.407 56.336 58.000 -0.429 0.000 1.015 124 F CB 1.723 40.545 39.000 -0.297 0.000 1.275 124 F HN 0.236 nan 8.300 nan 0.000 0.457 125 P HA 0.378 nan 4.420 nan 0.000 0.290 125 P C -2.559 174.664 177.300 -0.128 0.000 1.276 125 P CA -1.471 61.546 63.100 -0.138 0.000 0.808 125 P CB 0.782 32.515 31.700 0.056 0.000 0.966 126 P HA -0.052 nan 4.420 nan 0.000 0.272 126 P C -0.043 177.154 177.300 -0.173 0.000 1.225 126 P CA 0.504 63.417 63.100 -0.311 0.000 0.800 126 P CB 0.241 31.582 31.700 -0.599 0.000 0.894 127 S N -0.999 114.616 115.700 -0.141 0.000 2.690 127 S HA 0.258 4.728 4.470 0.001 0.000 0.291 127 S C 1.107 175.681 174.600 -0.042 0.000 1.138 127 S CA -0.439 57.717 58.200 -0.073 0.000 1.013 127 S CB 1.154 64.311 63.200 -0.071 0.000 1.053 127 S HN 0.308 nan 8.310 nan 0.000 0.539 128 S N 1.014 116.706 115.700 -0.013 0.000 2.402 128 S HA -0.153 4.318 4.470 0.001 0.000 0.233 128 S C 1.463 176.060 174.600 -0.006 0.000 1.030 128 S CA 1.611 59.814 58.200 0.005 0.000 1.003 128 S CB -0.495 62.713 63.200 0.012 0.000 0.813 128 S HN 0.842 nan 8.310 nan 0.000 0.477 129 E N 0.731 120.919 120.200 -0.020 0.000 2.250 129 E HA -0.063 4.287 4.350 0.001 0.000 0.192 129 E C 2.226 178.807 176.600 -0.032 0.000 0.986 129 E CA 0.374 56.760 56.400 -0.023 0.000 0.849 129 E CB -0.099 29.587 29.700 -0.025 0.000 0.797 129 E HN 0.597 nan 8.360 nan 0.000 0.482 130 Q N 0.949 120.720 119.800 -0.050 0.000 2.033 130 Q HA -0.151 4.190 4.340 0.001 0.000 0.196 130 Q C 2.195 178.158 176.000 -0.061 0.000 0.970 130 Q CA 0.609 56.372 55.803 -0.066 0.000 0.828 130 Q CB 0.054 28.732 28.738 -0.100 0.000 0.895 130 Q HN 0.128 nan 8.270 nan 0.000 0.440 131 L N 1.167 122.351 121.223 -0.065 0.000 1.991 131 L HA -0.278 4.062 4.340 0.001 0.000 0.221 131 L C 2.430 179.294 176.870 -0.009 0.000 1.079 131 L CA 2.471 57.291 54.840 -0.035 0.000 0.778 131 L CB -1.392 40.671 42.059 0.007 0.000 0.893 131 L HN 0.336 nan 8.230 nan 0.000 0.437 132 T N -0.990 113.561 114.554 -0.005 0.000 2.653 132 T HA -0.260 4.090 4.350 0.001 0.000 0.267 132 T C 1.724 176.421 174.700 -0.006 0.000 1.037 132 T CA 1.582 63.682 62.100 -0.000 0.000 1.159 132 T CB -0.341 68.525 68.868 -0.002 0.000 0.859 132 T HN 0.411 nan 8.240 nan 0.000 0.449 133 S N -0.614 115.076 115.700 -0.017 0.000 2.182 133 S HA 0.317 4.787 4.470 0.001 0.000 0.193 133 S C 1.046 175.638 174.600 -0.015 0.000 1.427 133 S CA 0.747 58.936 58.200 -0.019 0.000 2.227 133 S CB -0.393 62.790 63.200 -0.028 0.000 0.324 133 S HN 0.650 nan 8.310 nan 0.000 0.355 134 G N -1.014 107.774 108.800 -0.020 0.000 4.101 134 G HA2 0.500 4.461 3.960 0.001 0.000 0.262 134 G HA3 0.500 4.461 3.960 0.001 0.000 0.262 134 G C -0.208 174.678 174.900 -0.023 0.000 1.181 134 G CA 0.195 45.287 45.100 -0.014 0.000 0.640 134 G HN 1.024 nan 8.290 nan 0.000 0.467 135 G N -0.087 108.688 108.800 -0.040 0.000 4.713 135 G HA2 0.527 4.487 3.960 0.001 0.000 0.227 135 G HA3 0.527 4.487 3.960 0.001 0.000 0.227 135 G C 0.337 175.172 174.900 -0.109 0.000 2.776 135 G CA 0.475 45.538 45.100 -0.062 0.000 0.692 135 G HN 1.278 nan 8.290 nan 0.000 0.221 136 A N 1.131 123.870 122.820 -0.135 0.000 2.515 136 A HA 0.476 4.796 4.320 0.001 0.000 0.276 136 A C 0.946 178.354 177.584 -0.293 0.000 1.104 136 A CA 0.750 52.630 52.037 -0.262 0.000 0.822 136 A CB -0.260 18.489 19.000 -0.417 0.000 1.016 136 A HN 0.962 nan 8.150 nan 0.000 0.530 137 S N 1.890 117.427 115.700 -0.271 0.000 2.525 137 S HA 0.512 4.982 4.470 0.001 0.000 0.278 137 S C 0.153 174.559 174.600 -0.324 0.000 1.234 137 S CA -0.821 57.210 58.200 -0.282 0.000 1.058 137 S CB 1.507 64.577 63.200 -0.216 0.000 0.983 137 S HN 0.531 nan 8.310 nan 0.000 0.495 138 V N 2.845 122.547 119.914 -0.354 0.000 2.644 138 V HA 0.550 4.671 4.120 0.001 0.000 0.295 138 V C 0.086 176.079 176.094 -0.168 0.000 1.053 138 V CA -0.608 61.527 62.300 -0.275 0.000 0.987 138 V CB 1.345 32.970 31.823 -0.331 0.000 1.006 138 V HN 0.727 nan 8.190 nan 0.000 0.472 139 V N 1.850 121.800 119.914 0.059 0.000 3.001 139 V HA 0.616 4.736 4.120 0.001 0.000 0.314 139 V C -0.654 175.647 176.094 0.345 0.000 1.099 139 V CA -0.545 61.828 62.300 0.123 0.000 0.989 139 V CB 2.120 33.777 31.823 -0.276 0.000 1.040 139 V HN 1.034 nan 8.190 nan 0.000 0.434 140 c N 4.027 122.756 118.600 0.216 0.000 2.887 140 c HA 0.612 5.182 4.570 0.001 0.000 0.379 140 c C -1.510 172.668 174.090 0.146 0.000 1.064 140 c CA -0.588 55.781 56.329 0.066 0.000 1.282 140 c CB -0.356 42.036 42.510 -0.196 0.000 1.749 140 c HN 0.627 nan 8.230 nan 0.000 0.489 141 F N 6.041 126.104 119.950 0.188 0.000 2.404 141 F HA 0.504 5.032 4.527 0.001 0.000 0.354 141 F C 0.486 176.356 175.800 0.117 0.000 1.122 141 F CA -0.978 57.111 58.000 0.148 0.000 1.080 141 F CB 1.259 40.367 39.000 0.180 0.000 1.131 141 F HN 0.388 nan 8.300 nan 0.000 0.471 142 L N 5.342 126.756 121.223 0.320 0.000 2.389 142 L HA 0.309 4.649 4.340 0.001 0.000 0.265 142 L C -0.064 177.011 176.870 0.341 0.000 1.167 142 L CA -0.300 54.714 54.840 0.290 0.000 1.045 142 L CB -0.608 41.611 42.059 0.266 0.000 1.351 142 L HN 0.482 nan 8.230 nan 0.000 0.419 143 N N 2.175 121.015 118.700 0.234 0.000 2.489 143 N HA 0.191 4.931 4.740 0.001 0.000 0.284 143 N C -0.146 175.456 175.510 0.152 0.000 1.158 143 N CA -0.584 52.550 53.050 0.139 0.000 0.965 143 N CB 0.997 39.523 38.487 0.065 0.000 1.195 143 N HN 0.429 nan 8.380 nan 0.000 0.506 144 N N 0.184 118.915 118.700 0.052 0.000 2.637 144 N HA -0.238 4.503 4.740 0.001 0.000 0.287 144 N C -1.285 174.314 175.510 0.149 0.000 1.130 144 N CA 0.313 53.388 53.050 0.041 0.000 0.764 144 N CB -1.342 37.168 38.487 0.038 0.000 0.935 144 N HN 0.408 nan 8.380 nan 0.000 0.558 145 F N -0.162 119.886 119.950 0.163 0.000 2.565 145 F HA 0.806 5.333 4.527 0.001 0.000 0.313 145 F C -0.825 175.152 175.800 0.295 0.000 1.091 145 F CA -1.499 56.596 58.000 0.158 0.000 0.915 145 F CB 1.216 40.307 39.000 0.152 0.000 1.208 145 F HN 0.125 nan 8.300 nan 0.000 0.453 146 Y N 4.146 124.677 120.300 0.385 0.000 2.571 146 Y HA 0.687 5.238 4.550 0.001 0.000 0.341 146 Y C -2.821 173.250 175.900 0.284 0.000 1.076 146 Y CA -2.260 56.038 58.100 0.330 0.000 1.029 146 Y CB 2.677 41.247 38.460 0.184 0.000 1.308 146 Y HN 0.529 nan 8.280 nan 0.000 0.461 147 P HA 0.159 nan 4.420 nan 0.000 0.337 147 P C -0.736 176.422 177.300 -0.237 0.000 1.340 147 P CA 0.111 62.675 63.100 -0.893 0.000 0.764 147 P CB 1.305 32.466 31.700 -0.897 0.000 1.718 148 K N -0.469 119.615 120.400 -0.528 0.000 2.401 148 K HA 0.016 4.336 4.320 0.001 0.000 0.176 148 K C -0.190 176.319 176.600 -0.152 0.000 1.109 148 K CA 0.085 56.196 56.287 -0.294 0.000 1.146 148 K CB -1.488 30.630 32.500 -0.636 0.000 1.600 148 K HN 0.263 nan 8.250 nan 0.000 0.474 149 D N 1.220 121.473 120.400 -0.245 0.000 6.201 149 D HA -0.220 4.420 4.640 0.001 0.000 0.184 149 D C -0.310 175.821 176.300 -0.281 0.000 1.039 149 D CA 1.279 55.120 54.000 -0.266 0.000 0.988 149 D CB -0.480 40.173 40.800 -0.244 0.000 1.295 149 D HN 0.495 nan 8.370 nan 0.000 0.734 150 I N 0.888 121.327 120.570 -0.218 0.000 3.195 150 I HA 0.478 4.649 4.170 0.001 0.000 0.313 150 I C -1.577 174.543 176.117 0.005 0.000 1.237 150 I CA -0.882 60.308 61.300 -0.185 0.000 0.963 150 I CB 2.345 40.163 38.000 -0.304 0.000 1.278 150 I HN 0.421 nan 8.210 nan 0.000 0.460 151 N N 2.978 121.686 118.700 0.014 0.000 2.710 151 N HA 0.604 5.345 4.740 0.001 0.000 0.257 151 N C -2.003 173.538 175.510 0.053 0.000 1.140 151 N CA -0.647 52.465 53.050 0.104 0.000 0.953 151 N CB 1.978 40.502 38.487 0.062 0.000 1.664 151 N HN 0.286 nan 8.380 nan 0.000 0.497 152 V N -0.038 119.926 119.914 0.082 0.000 3.007 152 V HA 0.607 4.728 4.120 0.001 0.000 0.311 152 V C -0.666 175.431 176.094 0.004 0.000 1.120 152 V CA -0.808 61.489 62.300 -0.004 0.000 0.980 152 V CB 2.244 34.009 31.823 -0.097 0.000 1.033 152 V HN 0.845 nan 8.190 nan 0.000 0.429 153 K N 1.572 121.932 120.400 -0.067 0.000 2.270 153 K HA 0.475 4.796 4.320 0.001 0.000 0.255 153 K C -1.892 174.650 176.600 -0.097 0.000 0.936 153 K CA -0.515 55.770 56.287 -0.003 0.000 0.809 153 K CB 1.364 33.870 32.500 0.011 0.000 1.131 153 K HN 0.600 nan 8.250 nan 0.000 0.427 154 W N 3.543 124.875 121.300 0.053 0.000 2.361 154 W HA 0.371 5.032 4.660 0.001 0.000 0.309 154 W C 0.023 176.570 176.519 0.046 0.000 1.122 154 W CA -0.546 56.838 57.345 0.066 0.000 1.208 154 W CB 1.238 30.745 29.460 0.078 0.000 1.246 154 W HN 0.155 nan 8.180 nan 0.000 0.490 155 K N 4.672 125.208 120.400 0.226 0.000 2.559 155 K HA 0.301 4.621 4.320 0.001 0.000 0.249 155 K C -0.983 175.670 176.600 0.088 0.000 0.958 155 K CA -0.672 55.681 56.287 0.111 0.000 0.901 155 K CB 1.156 33.685 32.500 0.049 0.000 1.124 155 K HN 0.325 nan 8.250 nan 0.000 0.437 156 I N 3.206 123.795 120.570 0.032 0.000 2.352 156 I HA 0.014 4.184 4.170 0.001 0.000 0.290 156 I C 0.743 176.743 176.117 -0.196 0.000 1.036 156 I CA 0.081 61.310 61.300 -0.120 0.000 1.336 156 I CB 0.626 38.522 38.000 -0.172 0.000 1.407 156 I HN 0.712 nan 8.210 nan 0.000 0.497 157 D N 5.848 126.083 120.400 -0.276 0.000 2.779 157 D HA -0.233 4.407 4.640 0.001 0.000 0.223 157 D C 1.402 177.637 176.300 -0.108 0.000 1.227 157 D CA 1.279 55.165 54.000 -0.190 0.000 0.653 157 D CB -0.342 40.365 40.800 -0.153 0.000 0.973 157 D HN 1.096 nan 8.370 nan 0.000 0.402 158 G N -0.311 108.438 108.800 -0.084 0.000 2.507 158 G HA2 -0.378 3.582 3.960 0.001 0.000 0.240 158 G HA3 -0.378 3.582 3.960 0.001 0.000 0.240 158 G C 0.405 175.282 174.900 -0.038 0.000 1.119 158 G CA 1.252 46.322 45.100 -0.050 0.000 0.664 158 G HN 1.412 nan 8.290 nan 0.000 0.516 159 S N 0.709 116.377 115.700 -0.053 0.000 2.601 159 S HA 0.575 5.045 4.470 0.001 0.000 0.271 159 S C 0.121 174.706 174.600 -0.024 0.000 1.305 159 S CA 0.432 58.608 58.200 -0.039 0.000 1.022 159 S CB 2.150 65.318 63.200 -0.052 0.000 0.940 159 S HN 0.842 nan 8.310 nan 0.000 0.525 160 E N 1.024 121.222 120.200 -0.003 0.000 2.349 160 E HA 0.278 4.628 4.350 0.001 0.000 0.265 160 E C -0.811 175.801 176.600 0.020 0.000 1.064 160 E CA -0.755 55.661 56.400 0.027 0.000 0.886 160 E CB 0.525 30.245 29.700 0.033 0.000 1.036 160 E HN 0.556 nan 8.360 nan 0.000 0.413 161 R N 3.513 124.048 120.500 0.059 0.000 2.539 161 R HA 0.066 4.407 4.340 0.001 0.000 0.295 161 R C 0.315 176.660 176.300 0.074 0.000 1.138 161 R CA -0.366 55.762 56.100 0.047 0.000 0.936 161 R CB 1.328 31.648 30.300 0.034 0.000 1.182 161 R HN 0.791 nan 8.270 nan 0.000 0.459 162 Q N 2.426 122.258 119.800 0.052 0.000 1.813 162 Q HA -0.005 4.335 4.340 0.001 0.000 0.261 162 Q C -0.004 176.025 176.000 0.049 0.000 0.975 162 Q CA 0.937 56.776 55.803 0.060 0.000 0.881 162 Q CB 0.093 28.858 28.738 0.045 0.000 0.924 162 Q HN 0.430 nan 8.270 nan 0.000 0.425 163 N N -0.216 118.501 118.700 0.029 0.000 2.329 163 N HA -0.022 4.718 4.740 0.001 0.000 0.237 163 N C 0.685 176.187 175.510 -0.013 0.000 1.258 163 N CA 1.498 54.556 53.050 0.014 0.000 0.866 163 N CB 0.537 39.031 38.487 0.011 0.000 1.102 163 N HN 0.745 nan 8.380 nan 0.000 0.440 164 G N -0.812 107.967 108.800 -0.035 0.000 2.284 164 G HA2 -0.274 3.686 3.960 0.001 0.000 0.216 164 G HA3 -0.274 3.686 3.960 0.001 0.000 0.216 164 G C 0.253 175.065 174.900 -0.146 0.000 1.009 164 G CA 0.097 45.142 45.100 -0.091 0.000 0.625 164 G HN 0.587 nan 8.290 nan 0.000 0.501 165 V N 0.963 120.813 119.914 -0.106 0.000 3.367 165 V HA 0.474 4.594 4.120 0.001 0.000 0.304 165 V C 0.473 176.541 176.094 -0.044 0.000 1.131 165 V CA 1.386 63.638 62.300 -0.079 0.000 1.233 165 V CB 1.433 33.322 31.823 0.109 0.000 1.021 165 V HN 0.766 nan 8.190 nan 0.000 0.497 166 L N 4.547 125.758 121.223 -0.019 0.000 2.737 166 L HA 0.444 4.784 4.340 0.001 0.000 0.261 166 L C -0.716 176.128 176.870 -0.043 0.000 0.949 166 L CA 0.010 54.833 54.840 -0.029 0.000 0.952 166 L CB 1.566 43.588 42.059 -0.061 0.000 1.337 166 L HN 0.781 nan 8.230 nan 0.000 0.430 167 N N 1.400 120.027 118.700 -0.121 0.000 2.457 167 N HA 0.832 5.572 4.740 0.001 0.000 0.290 167 N C -1.442 173.701 175.510 -0.613 0.000 1.232 167 N CA -0.830 51.992 53.050 -0.381 0.000 0.852 167 N CB 2.205 40.356 38.487 -0.560 0.000 1.313 167 N HN 0.282 nan 8.380 nan 0.000 0.522 168 S N -0.185 114.953 115.700 -0.938 0.000 2.542 168 S HA 0.474 4.944 4.470 0.001 0.000 0.276 168 S C -2.157 172.085 174.600 -0.596 0.000 1.148 168 S CA -0.639 57.196 58.200 -0.607 0.000 0.886 168 S CB 0.649 63.734 63.200 -0.191 0.000 1.109 168 S HN 0.475 nan 8.310 nan 0.000 0.458 169 W N 2.959 124.316 121.300 0.096 0.000 2.785 169 W HA 0.329 4.990 4.660 0.001 0.000 0.333 169 W C 0.047 176.590 176.519 0.042 0.000 1.062 169 W CA -0.776 56.628 57.345 0.098 0.000 1.233 169 W CB 1.483 31.031 29.460 0.147 0.000 1.413 169 W HN 0.763 nan 8.180 nan 0.000 0.489 170 T N -0.793 113.858 114.554 0.162 0.000 2.901 170 T HA 0.089 4.440 4.350 0.001 0.000 0.301 170 T C 0.107 174.788 174.700 -0.031 0.000 1.012 170 T CA -0.567 61.545 62.100 0.019 0.000 1.135 170 T CB 1.203 70.027 68.868 -0.074 0.000 0.936 170 T HN 0.185 nan 8.240 nan 0.000 0.539 171 D N 2.391 122.761 120.400 -0.049 0.000 2.455 171 D HA -0.025 4.615 4.640 0.001 0.000 0.241 171 D C 0.657 176.811 176.300 -0.244 0.000 1.138 171 D CA 0.157 54.102 54.000 -0.091 0.000 0.877 171 D CB 0.483 41.261 40.800 -0.036 0.000 1.187 171 D HN 0.692 nan 8.370 nan 0.000 0.451 172 Q N 1.734 121.318 119.800 -0.360 0.000 3.042 172 Q HA -0.183 4.157 4.340 0.001 0.000 0.358 172 Q C -0.351 175.502 176.000 -0.245 0.000 1.064 172 Q CA 0.242 55.757 55.803 -0.480 0.000 1.188 172 Q CB 0.256 28.880 28.738 -0.190 0.000 0.967 172 Q HN 0.276 nan 8.270 nan 0.000 0.414 173 D N 2.627 122.878 120.400 -0.250 0.000 2.349 173 D HA -0.044 4.597 4.640 0.001 0.000 0.266 173 D C 0.787 177.039 176.300 -0.080 0.000 1.293 173 D CA 0.431 54.349 54.000 -0.137 0.000 0.926 173 D CB 0.745 41.472 40.800 -0.122 0.000 1.090 173 D HN 0.550 nan 8.370 nan 0.000 0.502 174 S N 3.720 119.387 115.700 -0.055 0.000 2.461 174 S HA -0.222 4.249 4.470 0.001 0.000 0.246 174 S C 1.618 176.206 174.600 -0.021 0.000 1.007 174 S CA 1.298 59.483 58.200 -0.024 0.000 0.976 174 S CB -0.009 63.183 63.200 -0.014 0.000 0.763 174 S HN 0.505 nan 8.310 nan 0.000 0.508 175 K N 0.459 120.839 120.400 -0.033 0.000 1.969 175 K HA -0.121 4.199 4.320 0.001 0.000 0.216 175 K C 0.549 177.135 176.600 -0.023 0.000 1.048 175 K CA 1.849 58.120 56.287 -0.027 0.000 0.948 175 K CB -0.218 32.261 32.500 -0.035 0.000 0.726 175 K HN 0.521 nan 8.250 nan 0.000 0.442 176 D N -1.437 118.947 120.400 -0.027 0.000 2.650 176 D HA 0.151 4.792 4.640 0.001 0.000 0.265 176 D C -0.627 175.666 176.300 -0.011 0.000 1.339 176 D CA -0.226 53.761 54.000 -0.021 0.000 0.816 176 D CB 1.078 41.868 40.800 -0.017 0.000 1.091 176 D HN -0.129 nan 8.370 nan 0.000 0.483 177 S N -0.499 115.197 115.700 -0.007 0.000 3.364 177 S HA -0.206 4.265 4.470 0.001 0.000 0.361 177 S C 0.552 175.231 174.600 0.131 0.000 1.107 177 S CA 1.239 59.461 58.200 0.037 0.000 1.029 177 S CB -1.528 61.692 63.200 0.034 0.000 0.912 177 S HN 0.560 nan 8.310 nan 0.000 0.513 178 T N -0.050 114.533 114.554 0.049 0.000 2.937 178 T HA 0.719 5.070 4.350 0.001 0.000 0.283 178 T C -0.400 174.221 174.700 -0.131 0.000 1.012 178 T CA -0.375 61.803 62.100 0.130 0.000 0.997 178 T CB 0.713 69.608 68.868 0.045 0.000 1.136 178 T HN 0.148 nan 8.240 nan 0.000 0.551 179 Y N -0.227 119.948 120.300 -0.209 0.000 2.659 179 Y HA 0.742 5.292 4.550 0.001 0.000 0.333 179 Y C 0.298 175.824 175.900 -0.623 0.000 1.064 179 Y CA -1.099 56.757 58.100 -0.407 0.000 1.141 179 Y CB 1.922 40.090 38.460 -0.486 0.000 1.316 179 Y HN 0.593 nan 8.280 nan 0.000 0.509 180 S N 1.047 116.579 115.700 -0.280 0.000 2.565 180 S HA 0.555 5.025 4.470 0.001 0.000 0.274 180 S C -1.592 173.114 174.600 0.176 0.000 1.144 180 S CA -0.869 57.293 58.200 -0.064 0.000 0.849 180 S CB 1.929 65.082 63.200 -0.079 0.000 1.103 180 S HN 0.602 nan 8.310 nan 0.000 0.455 181 M N 2.269 122.039 119.600 0.282 0.000 2.393 181 M HA 0.611 5.091 4.480 0.001 0.000 0.299 181 M C -1.141 175.226 176.300 0.113 0.000 1.103 181 M CA -0.302 55.080 55.300 0.136 0.000 0.910 181 M CB 1.951 34.729 32.600 0.296 0.000 1.659 181 M HN 0.631 nan 8.290 nan 0.000 0.445 182 S N 3.094 118.798 115.700 0.007 0.000 2.112 182 S HA 0.302 4.773 4.470 0.001 0.000 0.151 182 S C -0.674 174.004 174.600 0.130 0.000 1.723 182 S CA -0.464 57.897 58.200 0.267 0.000 1.263 182 S CB 0.626 64.031 63.200 0.342 0.000 1.194 182 S HN 0.751 nan 8.310 nan 0.000 0.419 183 S N 2.215 118.003 115.700 0.147 0.000 2.562 183 S HA 0.513 4.983 4.470 0.001 0.000 0.281 183 S C -0.226 174.613 174.600 0.399 0.000 1.333 183 S CA 0.298 58.647 58.200 0.248 0.000 1.052 183 S CB 0.385 63.809 63.200 0.373 0.000 0.884 183 S HN 0.714 nan 8.310 nan 0.000 0.506 184 T N 5.206 119.877 114.554 0.194 0.000 3.050 184 T HA 0.263 4.613 4.350 0.001 0.000 0.310 184 T C -0.950 173.502 174.700 -0.413 0.000 0.978 184 T CA -0.542 61.517 62.100 -0.069 0.000 1.013 184 T CB 0.961 69.778 68.868 -0.084 0.000 1.000 184 T HN 0.541 nan 8.240 nan 0.000 0.447 185 L N 4.129 124.724 121.223 -1.046 0.000 2.342 185 L HA 0.478 4.819 4.340 0.001 0.000 0.285 185 L C 0.022 176.562 176.870 -0.550 0.000 1.095 185 L CA 0.409 54.638 54.840 -1.018 0.000 0.843 185 L CB 0.061 41.012 42.059 -1.847 0.000 1.201 185 L HN 0.540 nan 8.230 nan 0.000 0.445 186 T N 6.631 120.985 114.554 -0.334 0.000 3.151 186 T HA 0.319 4.669 4.350 0.001 0.000 0.332 186 T C 1.110 175.719 174.700 -0.153 0.000 1.245 186 T CA -0.284 61.678 62.100 -0.228 0.000 1.019 186 T CB -0.078 68.690 68.868 -0.166 0.000 1.109 186 T HN 0.537 nan 8.240 nan 0.000 0.621 187 L N 1.676 122.829 121.223 -0.117 0.000 2.557 187 L HA 0.401 4.742 4.340 0.001 0.000 0.153 187 L C 1.480 178.357 176.870 0.013 0.000 1.415 187 L CA 0.028 54.865 54.840 -0.005 0.000 2.707 187 L CB 0.003 42.125 42.059 0.105 0.000 2.796 187 L HN 0.569 nan 8.230 nan 0.000 0.799 188 T N -3.344 111.259 114.554 0.082 0.000 2.812 188 T HA 0.217 4.567 4.350 0.001 0.000 0.294 188 T C 0.398 175.167 174.700 0.116 0.000 1.159 188 T CA -0.689 61.452 62.100 0.069 0.000 1.008 188 T CB 1.651 70.556 68.868 0.061 0.000 1.289 188 T HN 0.463 nan 8.240 nan 0.000 0.514 189 K N 0.507 120.951 120.400 0.074 0.000 2.200 189 K HA -0.284 4.036 4.320 0.001 0.000 0.232 189 K C 1.150 177.828 176.600 0.130 0.000 0.841 189 K CA 3.030 59.364 56.287 0.079 0.000 1.002 189 K CB -0.847 31.678 32.500 0.041 0.000 0.576 189 K HN 0.766 nan 8.250 nan 0.000 0.748 190 D N -0.351 120.099 120.400 0.083 0.000 2.317 190 D HA -0.065 4.575 4.640 0.001 0.000 0.211 190 D C 1.663 177.997 176.300 0.058 0.000 0.966 190 D CA 0.663 54.697 54.000 0.057 0.000 0.876 190 D CB 0.104 40.911 40.800 0.013 0.000 0.927 190 D HN 0.361 nan 8.370 nan 0.000 0.519 191 E N 0.160 120.422 120.200 0.105 0.000 2.038 191 E HA -0.270 4.080 4.350 0.001 0.000 0.195 191 E C 1.740 178.495 176.600 0.258 0.000 1.000 191 E CA 1.110 57.601 56.400 0.152 0.000 0.803 191 E CB -0.374 29.446 29.700 0.200 0.000 0.750 191 E HN 0.438 nan 8.360 nan 0.000 0.448 192 Y N 1.644 122.047 120.300 0.172 0.000 2.053 192 Y HA -0.217 4.333 4.550 0.001 0.000 0.277 192 Y C 1.886 177.922 175.900 0.226 0.000 1.159 192 Y CA 2.337 60.591 58.100 0.258 0.000 1.125 192 Y CB -0.365 38.146 38.460 0.085 0.000 0.969 192 Y HN 0.078 nan 8.280 nan 0.000 0.492 193 E N 0.706 120.884 120.200 -0.037 0.000 2.265 193 E HA -0.152 4.198 4.350 0.001 0.000 0.196 193 E C 1.942 178.461 176.600 -0.135 0.000 0.996 193 E CA 0.756 57.070 56.400 -0.144 0.000 0.832 193 E CB -0.160 29.517 29.700 -0.038 0.000 0.756 193 E HN 0.590 nan 8.360 nan 0.000 0.491 194 R N 0.414 120.838 120.500 -0.128 0.000 1.730 194 R HA 0.002 4.343 4.340 0.001 0.000 0.133 194 R C 1.645 177.832 176.300 -0.188 0.000 0.773 194 R CA 0.209 56.169 56.100 -0.232 0.000 1.633 194 R CB -0.804 29.231 30.300 -0.441 0.000 0.594 194 R HN 0.309 nan 8.270 nan 0.000 0.666 195 H N 0.472 119.485 119.070 -0.095 0.000 2.091 195 H HA -0.113 4.443 4.556 0.001 0.000 0.392 195 H C 0.285 175.434 175.328 -0.298 0.000 2.451 195 H CA 0.610 56.559 56.048 -0.165 0.000 1.317 195 H CB -0.001 29.669 29.762 -0.153 0.000 1.498 195 H HN 0.304 nan 8.280 nan 0.000 0.426 196 N N -1.937 116.590 118.700 -0.287 0.000 3.633 196 N HA 0.050 4.790 4.740 0.001 0.000 0.344 196 N C -1.176 173.945 175.510 -0.649 0.000 1.627 196 N CA 0.365 53.151 53.050 -0.441 0.000 0.754 196 N CB 0.496 38.843 38.487 -0.234 0.000 2.450 196 N HN 0.675 nan 8.380 nan 0.000 0.592 197 S N 0.286 115.741 115.700 -0.408 0.000 3.415 197 S HA -0.255 4.215 4.470 0.001 0.000 0.257 197 S C -1.050 173.389 174.600 -0.268 0.000 0.773 197 S CA 0.487 58.517 58.200 -0.284 0.000 1.382 197 S CB -2.164 60.944 63.200 -0.153 0.000 1.146 197 S HN 0.379 nan 8.310 nan 0.000 0.432 198 Y N 1.864 122.107 120.300 -0.095 0.000 2.383 198 Y HA 0.621 5.171 4.550 0.001 0.000 0.344 198 Y C 1.100 177.129 175.900 0.214 0.000 0.986 198 Y CA 0.090 58.262 58.100 0.121 0.000 1.175 198 Y CB 1.669 40.304 38.460 0.292 0.000 1.152 198 Y HN 0.637 nan 8.280 nan 0.000 0.511 199 T N 3.167 117.913 114.554 0.320 0.000 2.982 199 T HA 0.532 4.883 4.350 0.001 0.000 0.321 199 T C -1.311 173.416 174.700 0.044 0.000 1.229 199 T CA -0.801 61.414 62.100 0.192 0.000 1.044 199 T CB 0.201 69.130 68.868 0.103 0.000 1.184 199 T HN 0.777 nan 8.240 nan 0.000 0.477 200 c N 3.482 121.959 118.600 -0.205 0.000 2.281 200 c HA 0.736 5.306 4.570 0.001 0.000 0.325 200 c C 0.136 174.045 174.090 -0.303 0.000 1.282 200 c CA -0.961 55.066 56.329 -0.503 0.000 1.640 200 c CB -0.270 41.604 42.510 -1.060 0.000 2.288 200 c HN 0.921 nan 8.230 nan 0.000 0.507 201 E N 1.955 122.021 120.200 -0.225 0.000 2.014 201 E HA 0.468 4.819 4.350 0.001 0.000 0.275 201 E C -0.051 176.479 176.600 -0.117 0.000 0.997 201 E CA -0.028 56.300 56.400 -0.121 0.000 0.804 201 E CB 1.260 30.923 29.700 -0.061 0.000 1.090 201 E HN 0.905 nan 8.360 nan 0.000 0.401 202 A N 3.442 126.200 122.820 -0.103 0.000 2.310 202 A HA 0.277 4.598 4.320 0.001 0.000 0.300 202 A C -0.010 177.554 177.584 -0.032 0.000 1.269 202 A CA -0.325 51.674 52.037 -0.064 0.000 0.909 202 A CB 0.367 19.341 19.000 -0.044 0.000 1.144 202 A HN 0.398 nan 8.150 nan 0.000 0.540 203 T N 3.807 118.342 114.554 -0.032 0.000 2.756 203 T HA 0.468 4.819 4.350 0.001 0.000 0.290 203 T C -0.524 174.168 174.700 -0.014 0.000 0.985 203 T CA -0.082 62.008 62.100 -0.017 0.000 0.955 203 T CB 0.253 69.104 68.868 -0.029 0.000 0.930 203 T HN 0.725 nan 8.240 nan 0.000 0.451 204 H N 1.584 120.607 119.070 -0.078 0.000 2.865 204 H HA 0.402 4.959 4.556 0.001 0.000 0.372 204 H C 0.369 175.663 175.328 -0.057 0.000 1.173 204 H CA -0.817 55.174 56.048 -0.096 0.000 1.147 204 H CB 1.949 31.636 29.762 -0.125 0.000 1.805 204 H HN 0.456 nan 8.280 nan 0.000 0.553 205 K N 0.212 120.750 120.400 0.230 0.000 2.432 205 K HA -0.058 4.263 4.320 0.001 0.000 0.196 205 K C 1.509 178.235 176.600 0.210 0.000 1.038 205 K CA 1.062 57.451 56.287 0.169 0.000 0.986 205 K CB 0.139 32.688 32.500 0.082 0.000 0.782 205 K HN 0.623 nan 8.250 nan 0.000 0.485 206 T N -1.588 113.122 114.554 0.260 0.000 3.093 206 T HA -0.094 4.256 4.350 0.001 0.000 0.270 206 T C 0.539 175.251 174.700 0.021 0.000 1.170 206 T CA 0.600 62.708 62.100 0.013 0.000 1.072 206 T CB -0.119 68.629 68.868 -0.201 0.000 0.863 206 T HN 0.014 nan 8.240 nan 0.000 0.562 207 S N -0.203 115.526 115.700 0.048 0.000 2.602 207 S HA 0.349 4.819 4.470 0.001 0.000 0.301 207 S C 0.143 174.761 174.600 0.030 0.000 1.091 207 S CA -0.201 58.016 58.200 0.028 0.000 0.895 207 S CB 0.949 64.157 63.200 0.013 0.000 1.090 207 S HN 0.520 nan 8.310 nan 0.000 0.449 208 T N 0.856 115.422 114.554 0.019 0.000 3.667 208 T HA 0.337 4.687 4.350 0.001 0.000 0.240 208 T C 0.286 174.991 174.700 0.008 0.000 0.919 208 T CA 0.294 62.401 62.100 0.012 0.000 0.928 208 T CB -0.394 68.479 68.868 0.008 0.000 1.151 208 T HN 0.603 nan 8.240 nan 0.000 0.644 209 S N 1.629 117.334 115.700 0.009 0.000 2.381 209 S HA 0.446 4.916 4.470 0.001 0.000 0.193 209 S C -3.023 171.579 174.600 0.003 0.000 1.287 209 S CA -1.163 57.039 58.200 0.004 0.000 1.199 209 S CB 0.467 63.669 63.200 0.004 0.000 1.214 209 S HN 0.169 nan 8.310 nan 0.000 0.444 210 P HA -0.019 nan 4.420 nan 0.000 0.252 210 P C -0.548 176.747 177.300 -0.010 0.000 1.147 210 P CA 0.174 63.270 63.100 -0.006 0.000 0.779 210 P CB -0.098 31.595 31.700 -0.012 0.000 0.733 211 I N 5.494 126.059 120.570 -0.009 0.000 2.505 211 I HA -0.018 4.152 4.170 0.001 0.000 0.287 211 I C 0.606 176.707 176.117 -0.027 0.000 1.104 211 I CA 0.217 61.509 61.300 -0.013 0.000 1.387 211 I CB 0.327 38.323 38.000 -0.007 0.000 1.404 211 I HN 0.118 nan 8.210 nan 0.000 0.528 212 V N 5.480 125.381 119.914 -0.022 0.000 2.716 212 V HA 0.746 4.866 4.120 0.001 0.000 0.304 212 V C -0.280 175.800 176.094 -0.023 0.000 1.053 212 V CA -0.681 61.603 62.300 -0.027 0.000 0.984 212 V CB 1.678 33.494 31.823 -0.012 0.000 1.021 212 V HN 0.626 nan 8.190 nan 0.000 0.467 213 K N 2.417 122.801 120.400 -0.026 0.000 2.569 213 K HA 0.672 4.992 4.320 0.001 0.000 0.259 213 K C -0.783 175.836 176.600 0.030 0.000 0.932 213 K CA 0.114 56.390 56.287 -0.017 0.000 0.833 213 K CB 1.926 34.393 32.500 -0.054 0.000 1.340 213 K HN 1.353 nan 8.250 nan 0.000 0.429 214 S N 0.899 116.660 115.700 0.101 0.000 2.721 214 S HA 0.717 5.188 4.470 0.001 0.000 0.283 214 S C -1.852 172.988 174.600 0.400 0.000 1.220 214 S CA -0.971 57.401 58.200 0.288 0.000 1.138 214 S CB 0.797 64.132 63.200 0.224 0.000 1.284 214 S HN 0.892 nan 8.310 nan 0.000 0.459 215 F N 0.115 120.108 119.950 0.072 0.000 2.655 215 F HA 0.550 5.077 4.527 0.001 0.000 0.324 215 F C -1.705 174.161 175.800 0.110 0.000 1.081 215 F CA -1.134 56.912 58.000 0.075 0.000 1.088 215 F CB 0.410 39.455 39.000 0.074 0.000 1.327 215 F HN 0.535 nan 8.300 nan 0.000 0.522 216 N N 3.349 122.016 118.700 -0.056 0.000 2.470 216 N HA 0.187 4.927 4.740 0.001 0.000 0.268 216 N C -0.699 174.707 175.510 -0.174 0.000 1.136 216 N CA -0.468 52.493 53.050 -0.148 0.000 0.961 216 N CB 1.848 40.297 38.487 -0.062 0.000 1.067 216 N HN 0.751 nan 8.380 nan 0.000 0.468 217 R N 2.983 123.333 120.500 -0.250 0.000 3.171 217 R HA 0.036 4.377 4.340 0.001 0.000 0.241 217 R C -0.670 175.569 176.300 -0.101 0.000 1.421 217 R CA -0.398 55.618 56.100 -0.139 0.000 1.444 217 R CB -0.729 29.479 30.300 -0.154 0.000 1.247 217 R HN 0.640 nan 8.270 nan 0.000 0.636 218 N N 2.038 120.701 118.700 -0.062 0.000 4.066 218 N HA -0.230 4.511 4.740 0.001 0.000 0.315 218 N C -1.139 174.338 175.510 -0.054 0.000 2.196 218 N CA 0.964 53.987 53.050 -0.044 0.000 2.981 218 N CB -0.320 38.147 38.487 -0.034 0.000 0.306 218 N HN 0.701 nan 8.380 nan 0.000 0.757 219 E N -1.269 118.907 120.200 -0.040 0.000 7.325 219 E HA 0.110 4.460 4.350 0.001 0.000 0.420 219 E C -1.047 175.532 176.600 -0.036 0.000 0.616 219 E CA 0.558 56.937 56.400 -0.036 0.000 1.670 219 E CB -1.083 28.594 29.700 -0.039 0.000 0.915 219 E HN 1.431 nan 8.360 nan 0.000 0.262 220 C N 0.000 119.284 119.300 -0.027 0.000 2.653 220 C HA 0.000 4.460 4.460 0.001 0.000 0.325 220 C CA 0.000 59.003 59.018 -0.025 0.000 1.963 220 C CB 0.000 27.725 27.740 -0.025 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568