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 2vu7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.686 177.584 0.170 0.000 1.274 1 A CA 0.000 52.123 52.037 0.143 0.000 0.836 1 A CB 0.000 19.169 19.000 0.282 0.000 0.831 2 T N 1.730 116.327 114.554 0.072 0.000 2.795 2 T HA 0.655 4.969 4.350 -0.060 0.000 0.282 2 T C -1.128 173.605 174.700 0.055 0.000 0.980 2 T CA 0.307 62.443 62.100 0.059 0.000 1.012 2 T CB 0.013 68.861 68.868 -0.034 0.000 0.936 2 T HN 0.348 nan 8.240 nan 0.000 0.457 3 F N 1.981 121.857 119.950 -0.123 0.000 2.477 3 F HA 0.361 4.863 4.527 -0.042 0.000 0.335 3 F C 0.525 176.210 175.800 -0.192 0.000 1.130 3 F CA -1.143 56.772 58.000 -0.142 0.000 0.948 3 F CB 1.551 40.400 39.000 -0.252 0.000 1.154 3 F HN 0.494 nan 8.300 nan 0.000 0.439 4 E N 4.629 124.822 120.200 -0.013 0.000 2.174 4 E HA 0.513 4.827 4.350 -0.060 0.000 0.282 4 E C -1.069 175.498 176.600 -0.054 0.000 0.992 4 E CA -0.373 55.999 56.400 -0.047 0.000 0.803 4 E CB 0.914 30.589 29.700 -0.042 0.000 1.090 4 E HN 0.558 nan 8.360 nan 0.000 0.396 5 I N 4.922 125.459 120.570 -0.055 0.000 2.382 5 I HA 0.267 4.401 4.170 -0.060 0.000 0.286 5 I C -0.893 175.235 176.117 0.018 0.000 1.002 5 I CA -0.897 60.366 61.300 -0.062 0.000 1.135 5 I CB 1.674 39.683 38.000 0.015 0.000 1.288 5 I HN 0.233 nan 8.210 nan 0.000 0.448 6 V N 5.030 124.897 119.914 -0.079 0.000 2.487 6 V HA 0.329 4.413 4.120 -0.060 0.000 0.298 6 V C -0.233 175.891 176.094 0.049 0.000 1.028 6 V CA -0.765 61.536 62.300 0.002 0.000 0.860 6 V CB 1.914 33.724 31.823 -0.023 0.000 0.991 6 V HN 0.661 nan 8.190 nan 0.000 0.427 7 N N 4.005 122.789 118.700 0.139 0.000 2.500 7 N HA 0.288 4.991 4.740 -0.060 0.000 0.236 7 N C 0.745 176.283 175.510 0.046 0.000 1.022 7 N CA -0.277 52.881 53.050 0.180 0.000 0.935 7 N CB 0.694 39.251 38.487 0.116 0.000 1.147 7 N HN 0.539 nan 8.380 nan 0.000 0.512 8 R N 1.603 122.125 120.500 0.036 0.000 2.334 8 R HA 0.227 4.530 4.340 -0.060 0.000 0.216 8 R C 0.175 176.432 176.300 -0.072 0.000 0.905 8 R CA -0.258 55.835 56.100 -0.012 0.000 1.064 8 R CB -0.182 30.122 30.300 0.006 0.000 1.046 8 R HN 0.457 nan 8.270 nan 0.000 0.508 9 c N 0.385 118.887 118.600 -0.163 0.000 2.700 9 c HA 0.073 4.607 4.570 -0.060 0.000 0.397 9 c C 2.160 176.039 174.090 -0.352 0.000 1.301 9 c CA -0.255 55.829 56.329 -0.410 0.000 2.219 9 c CB 1.325 43.227 42.510 -1.014 0.000 2.699 9 c HN 0.409 nan 8.230 nan 0.000 0.669 10 S N -0.076 115.442 115.700 -0.303 0.000 2.428 10 S HA -0.033 4.401 4.470 -0.060 0.000 0.230 10 S C 0.281 174.844 174.600 -0.061 0.000 1.014 10 S CA 1.061 59.197 58.200 -0.107 0.000 0.957 10 S CB -0.288 62.926 63.200 0.024 0.000 0.784 10 S HN 0.789 nan 8.310 nan 0.000 0.499 11 Y N 0.703 121.016 120.300 0.021 0.000 2.376 11 Y HA 0.635 5.150 4.550 -0.059 0.000 0.325 11 Y C 0.409 176.283 175.900 -0.043 0.000 1.199 11 Y CA -1.399 56.707 58.100 0.010 0.000 1.206 11 Y CB -0.456 38.029 38.460 0.042 0.000 1.229 11 Y HN -0.317 nan 8.280 nan 0.000 0.480 12 T N 3.005 117.603 114.554 0.073 0.000 2.940 12 T HA 0.412 4.725 4.350 -0.060 0.000 0.309 12 T C -0.003 174.623 174.700 -0.124 0.000 1.056 12 T CA -0.259 61.726 62.100 -0.191 0.000 1.137 12 T CB 0.385 69.012 68.868 -0.401 0.000 0.976 12 T HN 0.779 nan 8.240 nan 0.000 0.547 13 V N -0.108 119.622 119.914 -0.307 0.000 3.074 13 V HA 0.685 4.769 4.120 -0.060 0.000 0.314 13 V C -1.310 174.576 176.094 -0.348 0.000 1.117 13 V CA -1.352 60.867 62.300 -0.135 0.000 1.014 13 V CB 2.249 33.969 31.823 -0.171 0.000 1.057 13 V HN 0.909 nan 8.190 nan 0.000 0.438 14 W N 1.914 123.180 121.300 -0.057 0.000 2.299 14 W HA 0.737 5.362 4.660 -0.059 0.000 0.319 14 W C 0.336 176.767 176.519 -0.146 0.000 1.008 14 W CA -0.347 56.957 57.345 -0.068 0.000 1.384 14 W CB 1.778 31.268 29.460 0.050 0.000 1.220 14 W HN 1.031 nan 8.180 nan 0.000 0.402 15 A N 2.823 125.643 122.820 -0.001 0.000 2.406 15 A HA 0.725 5.008 4.320 -0.060 0.000 0.243 15 A C -0.147 177.401 177.584 -0.061 0.000 1.082 15 A CA 0.042 52.123 52.037 0.073 0.000 0.786 15 A CB 0.590 19.840 19.000 0.418 0.000 1.029 15 A HN 0.676 nan 8.150 nan 0.000 0.495 16 A N -0.189 122.462 122.820 -0.283 0.000 2.515 16 A HA 0.841 5.125 4.320 -0.060 0.000 0.298 16 A C -0.494 176.773 177.584 -0.528 0.000 1.059 16 A CA 0.061 51.708 52.037 -0.649 0.000 0.698 16 A CB 1.459 19.435 19.000 -1.707 0.000 1.289 16 A HN 2.520 nan 8.150 nan 0.000 0.404 17 A N 0.614 123.279 122.820 -0.259 0.000 2.456 17 A HA 0.841 5.125 4.320 -0.060 0.000 0.288 17 A C -0.585 177.070 177.584 0.118 0.000 1.042 17 A CA 0.233 52.264 52.037 -0.010 0.000 0.738 17 A CB 1.177 20.143 19.000 -0.056 0.000 1.266 17 A HN 2.114 nan 8.150 nan 0.000 0.407 18 S N 1.038 116.928 115.700 0.317 0.000 2.570 18 S HA 0.592 5.025 4.470 -0.060 0.000 0.270 18 S C -0.231 174.506 174.600 0.229 0.000 1.149 18 S CA -0.075 58.278 58.200 0.256 0.000 0.837 18 S CB 1.310 64.719 63.200 0.349 0.000 1.124 18 S HN 0.994 nan 8.310 nan 0.000 0.465 19 K N 1.425 121.836 120.400 0.018 0.000 2.455 19 K HA 0.538 4.822 4.320 -0.060 0.000 0.206 19 K C 1.107 177.547 176.600 -0.268 0.000 1.027 19 K CA 0.202 56.480 56.287 -0.014 0.000 1.113 19 K CB 0.313 32.810 32.500 -0.006 0.000 0.850 19 K HN 1.147 nan 8.250 nan 0.000 0.503 20 G N 2.544 110.869 108.800 -0.792 0.000 2.420 20 G HA2 -0.326 3.598 3.960 -0.060 0.000 0.221 20 G HA3 -0.326 3.598 3.960 -0.060 0.000 0.221 20 G C 0.557 175.139 174.900 -0.531 0.000 1.117 20 G CA 0.380 44.755 45.100 -1.208 0.000 0.657 20 G HN 0.574 nan 8.290 nan 0.000 0.512 21 D N 0.951 121.179 120.400 -0.287 0.000 2.431 21 D HA 0.656 5.260 4.640 -0.060 0.000 0.213 21 D C 0.671 176.904 176.300 -0.111 0.000 1.130 21 D CA 1.153 55.055 54.000 -0.163 0.000 0.834 21 D CB 0.321 41.057 40.800 -0.106 0.000 0.985 21 D HN 1.599 nan 8.370 nan 0.000 0.504 22 A N -0.243 122.509 122.820 -0.113 0.000 2.597 22 A HA 0.669 4.952 4.320 -0.060 0.000 0.292 22 A C -0.933 176.631 177.584 -0.033 0.000 1.057 22 A CA -0.504 51.500 52.037 -0.055 0.000 0.674 22 A CB 0.690 19.669 19.000 -0.034 0.000 1.278 22 A HN 0.355 nan 8.150 nan 0.000 0.416 23 A N 0.478 123.297 122.820 -0.002 0.000 2.466 23 A HA 0.557 4.841 4.320 -0.060 0.000 0.238 23 A C -0.112 177.489 177.584 0.027 0.000 1.074 23 A CA 0.167 52.220 52.037 0.027 0.000 0.774 23 A CB -0.273 18.746 19.000 0.033 0.000 1.015 23 A HN 0.968 nan 8.150 nan 0.000 0.498 24 L N 2.461 123.706 121.223 0.037 0.000 2.275 24 L HA 0.283 4.587 4.340 -0.060 0.000 0.288 24 L C 0.881 177.751 176.870 0.001 0.000 1.046 24 L CA -0.317 54.528 54.840 0.009 0.000 0.805 24 L CB 0.715 42.769 42.059 -0.008 0.000 1.193 24 L HN 1.077 nan 8.230 nan 0.000 0.426 25 D N 2.535 122.935 120.400 -0.001 0.000 3.321 25 D HA -0.331 4.273 4.640 -0.060 0.000 0.178 25 D C 1.062 177.424 176.300 0.103 0.000 1.208 25 D CA 1.672 55.688 54.000 0.027 0.000 1.074 25 D CB 0.008 40.776 40.800 -0.053 0.000 0.560 25 D HN 0.680 nan 8.370 nan 0.000 0.618 26 A N 0.139 123.094 122.820 0.224 0.000 2.168 26 A HA 0.365 4.649 4.320 -0.060 0.000 0.215 26 A C 1.961 179.648 177.584 0.172 0.000 1.152 26 A CA 2.421 54.583 52.037 0.209 0.000 0.716 26 A CB -0.491 18.662 19.000 0.256 0.000 0.794 26 A HN 1.650 nan 8.150 nan 0.000 0.465 27 G N -2.313 106.624 108.800 0.228 0.000 2.417 27 G HA2 0.121 4.045 3.960 -0.060 0.000 0.233 27 G HA3 0.121 4.045 3.960 -0.060 0.000 0.233 27 G C 0.908 175.883 174.900 0.125 0.000 1.103 27 G CA 0.430 45.609 45.100 0.132 0.000 0.647 27 G HN 2.094 nan 8.290 nan 0.000 0.512 28 G N -1.318 107.523 108.800 0.069 0.000 2.547 28 G HA2 0.756 4.680 3.960 -0.060 0.000 0.291 28 G HA3 0.756 4.680 3.960 -0.060 0.000 0.291 28 G C -1.365 173.239 174.900 -0.494 0.000 1.471 28 G CA 0.392 45.402 45.100 -0.150 0.000 0.798 28 G HN 0.862 nan 8.290 nan 0.000 0.504 29 R N -0.092 120.044 120.500 -0.606 0.000 2.644 29 R HA 0.288 4.592 4.340 -0.060 0.000 0.257 29 R C -1.050 174.987 176.300 -0.438 0.000 1.082 29 R CA -0.705 54.980 56.100 -0.691 0.000 0.927 29 R CB 1.737 31.188 30.300 -1.415 0.000 1.258 29 R HN 0.723 nan 8.270 nan 0.000 0.459 30 Q N 3.704 123.293 119.800 -0.351 0.000 2.337 30 Q HA 0.213 4.517 4.340 -0.060 0.000 0.270 30 Q C -1.120 174.592 176.000 -0.480 0.000 1.002 30 Q CA 0.295 55.742 55.803 -0.593 0.000 0.888 30 Q CB 0.661 29.149 28.738 -0.417 0.000 1.222 30 Q HN 0.447 nan 8.270 nan 0.000 0.400 31 L N 4.817 125.746 121.223 -0.489 0.000 2.345 31 L HA 0.397 4.701 4.340 -0.060 0.000 0.274 31 L C -0.365 176.327 176.870 -0.297 0.000 0.999 31 L CA -0.982 53.695 54.840 -0.273 0.000 0.849 31 L CB 1.376 43.379 42.059 -0.094 0.000 1.220 31 L HN 0.688 nan 8.230 nan 0.000 0.422 32 N N 0.992 119.554 118.700 -0.229 0.000 2.326 32 N HA -0.017 4.686 4.740 -0.060 0.000 0.239 32 N C 0.276 175.712 175.510 -0.124 0.000 1.301 32 N CA -0.058 52.885 53.050 -0.178 0.000 0.909 32 N CB 0.767 39.183 38.487 -0.119 0.000 1.156 32 N HN 0.462 nan 8.380 nan 0.000 0.462 33 S N -0.529 115.108 115.700 -0.104 0.000 2.575 33 S HA 0.233 4.667 4.470 -0.060 0.000 0.295 33 S C 1.300 175.867 174.600 -0.055 0.000 1.267 33 S CA 0.792 58.940 58.200 -0.086 0.000 1.074 33 S CB -0.696 62.461 63.200 -0.072 0.000 0.829 33 S HN 0.758 nan 8.310 nan 0.000 0.497 34 G N 3.134 111.909 108.800 -0.041 0.000 2.199 34 G HA2 -0.247 3.677 3.960 -0.060 0.000 0.254 34 G HA3 -0.247 3.677 3.960 -0.060 0.000 0.254 34 G C -0.036 174.858 174.900 -0.010 0.000 0.982 34 G CA 0.411 45.498 45.100 -0.021 0.000 0.632 34 G HN 0.800 nan 8.290 nan 0.000 0.529 35 E N 0.641 120.833 120.200 -0.014 0.000 2.313 35 E HA 0.595 4.909 4.350 -0.060 0.000 0.272 35 E C -0.046 176.578 176.600 0.041 0.000 1.038 35 E CA 0.079 56.479 56.400 -0.000 0.000 0.863 35 E CB 0.922 30.602 29.700 -0.034 0.000 1.060 35 E HN 0.177 nan 8.360 nan 0.000 0.402 36 S N 3.436 119.173 115.700 0.061 0.000 2.532 36 S HA 0.529 4.962 4.470 -0.060 0.000 0.301 36 S C -1.957 172.762 174.600 0.198 0.000 1.083 36 S CA -0.714 57.548 58.200 0.103 0.000 1.025 36 S CB 0.709 63.946 63.200 0.061 0.000 1.056 36 S HN 0.548 nan 8.310 nan 0.000 0.494 37 W N 3.839 125.132 121.300 -0.011 0.000 2.756 37 W HA 0.529 5.156 4.660 -0.056 0.000 0.333 37 W C -1.345 175.176 176.519 0.002 0.000 1.025 37 W CA -0.521 56.819 57.345 -0.009 0.000 1.246 37 W CB 1.123 30.576 29.460 -0.011 0.000 1.358 37 W HN 0.522 nan 8.180 nan 0.000 0.444 38 T N 7.712 122.260 114.554 -0.010 0.000 2.767 38 T HA 0.588 4.902 4.350 -0.060 0.000 0.284 38 T C 0.036 174.539 174.700 -0.327 0.000 0.973 38 T CA -0.342 61.659 62.100 -0.164 0.000 0.996 38 T CB 0.420 69.263 68.868 -0.041 0.000 0.927 38 T HN 0.409 nan 8.240 nan 0.000 0.456 39 I N 0.747 121.071 120.570 -0.410 0.000 2.910 39 I HA 0.749 4.882 4.170 -0.060 0.000 0.310 39 I C -0.523 175.507 176.117 -0.146 0.000 1.043 39 I CA -1.258 59.814 61.300 -0.380 0.000 1.053 39 I CB 2.117 39.720 38.000 -0.662 0.000 1.242 39 I HN 0.338 nan 8.210 nan 0.000 0.452 40 N N 2.741 121.385 118.700 -0.095 0.000 2.419 40 N HA 0.525 5.229 4.740 -0.060 0.000 0.277 40 N C -1.475 174.014 175.510 -0.035 0.000 1.006 40 N CA -0.435 52.603 53.050 -0.019 0.000 0.923 40 N CB 1.743 40.229 38.487 -0.003 0.000 1.140 40 N HN 0.547 nan 8.380 nan 0.000 0.488 41 V N 2.964 122.887 119.914 0.016 0.000 2.384 41 V HA 0.265 4.349 4.120 -0.060 0.000 0.287 41 V C 0.073 176.213 176.094 0.077 0.000 1.020 41 V CA -0.830 61.464 62.300 -0.010 0.000 0.850 41 V CB 1.206 32.931 31.823 -0.163 0.000 0.987 41 V HN 0.695 nan 8.190 nan 0.000 0.436 42 E N 5.732 125.970 120.200 0.063 0.000 2.413 42 E HA 0.148 4.462 4.350 -0.060 0.000 0.263 42 E C -2.364 174.297 176.600 0.101 0.000 1.015 42 E CA -1.366 55.077 56.400 0.070 0.000 0.916 42 E CB 0.370 30.101 29.700 0.051 0.000 0.947 42 E HN 0.472 nan 8.360 nan 0.000 0.440 43 P HA -0.049 nan 4.420 nan 0.000 0.266 43 P C 0.526 177.882 177.300 0.092 0.000 1.193 43 P CA 0.838 63.997 63.100 0.099 0.000 0.770 43 P CB 0.476 32.216 31.700 0.066 0.000 0.836 44 G N 1.094 109.960 108.800 0.110 0.000 2.179 44 G HA2 -0.239 3.685 3.960 -0.060 0.000 0.260 44 G HA3 -0.239 3.685 3.960 -0.060 0.000 0.260 44 G C 0.299 175.265 174.900 0.109 0.000 0.977 44 G CA 0.111 45.268 45.100 0.096 0.000 0.641 44 G HN 0.606 nan 8.290 nan 0.000 0.533 45 T N 1.076 115.714 114.554 0.140 0.000 2.829 45 T HA 0.350 4.664 4.350 -0.060 0.000 0.293 45 T C 0.339 175.125 174.700 0.142 0.000 0.970 45 T CA 0.603 62.785 62.100 0.137 0.000 1.168 45 T CB 0.747 69.725 68.868 0.184 0.000 0.911 45 T HN 0.467 nan 8.240 nan 0.000 0.535 46 N N 1.674 120.424 118.700 0.084 0.000 2.399 46 N HA 0.490 5.194 4.740 -0.060 0.000 0.295 46 N C 0.736 176.250 175.510 0.008 0.000 1.048 46 N CA 0.469 53.555 53.050 0.061 0.000 0.886 46 N CB 0.992 39.511 38.487 0.054 0.000 1.185 46 N HN 0.771 nan 8.380 nan 0.000 0.487 47 G N 1.480 110.257 108.800 -0.037 0.000 2.246 47 G HA2 -0.156 3.768 3.960 -0.060 0.000 0.273 47 G HA3 -0.156 3.768 3.960 -0.060 0.000 0.273 47 G C 0.401 175.229 174.900 -0.119 0.000 1.055 47 G CA 0.126 45.185 45.100 -0.068 0.000 0.851 47 G HN 0.839 nan 8.290 nan 0.000 0.500 48 G N -0.734 107.810 108.800 -0.426 0.000 2.476 48 G HA2 0.630 4.553 3.960 -0.060 0.000 0.269 48 G HA3 0.630 4.553 3.960 -0.060 0.000 0.269 48 G C -0.120 174.165 174.900 -1.025 0.000 1.195 48 G CA -0.412 44.252 45.100 -0.727 0.000 0.843 48 G HN 0.495 nan 8.290 nan 0.000 0.545 49 K N 0.257 120.418 120.400 -0.398 0.000 2.502 49 K HA 0.506 4.790 4.320 -0.060 0.000 0.257 49 K C -1.287 175.543 176.600 0.384 0.000 0.938 49 K CA -0.653 55.576 56.287 -0.097 0.000 0.819 49 K CB 2.848 35.222 32.500 -0.209 0.000 1.333 49 K HN 0.342 nan 8.250 nan 0.000 0.434 50 I N 1.888 122.716 120.570 0.430 0.000 2.545 50 I HA 0.572 4.705 4.170 -0.060 0.000 0.292 50 I C -1.244 175.193 176.117 0.533 0.000 1.040 50 I CA -0.604 60.929 61.300 0.389 0.000 1.068 50 I CB 1.327 39.419 38.000 0.155 0.000 1.251 50 I HN 0.744 nan 8.210 nan 0.000 0.424 51 W N 4.710 126.140 121.300 0.217 0.000 3.025 51 W HA 0.879 5.501 4.660 -0.063 0.000 0.343 51 W C -1.598 175.040 176.519 0.197 0.000 1.246 51 W CA -1.075 56.396 57.345 0.209 0.000 1.178 51 W CB 0.819 30.330 29.460 0.084 0.000 1.463 51 W HN 0.536 nan 8.180 nan 0.000 0.578 52 A N 1.918 124.780 122.820 0.069 0.000 2.295 52 A HA 0.909 5.193 4.320 -0.060 0.000 0.318 52 A C -0.646 176.953 177.584 0.025 0.000 1.134 52 A CA -1.080 50.743 52.037 -0.357 0.000 0.827 52 A CB 0.860 19.312 19.000 -0.912 0.000 1.136 52 A HN 0.700 nan 8.150 nan 0.000 0.493 53 R N 0.309 120.841 120.500 0.053 0.000 2.599 53 R HA 0.600 4.904 4.340 -0.060 0.000 0.295 53 R C -0.603 175.845 176.300 0.246 0.000 0.963 53 R CA -0.424 55.789 56.100 0.189 0.000 0.883 53 R CB 2.106 32.536 30.300 0.217 0.000 1.171 53 R HN 0.849 nan 8.270 nan 0.000 0.450 54 T N -1.642 113.008 114.554 0.160 0.000 2.918 54 T HA 0.216 4.530 4.350 -0.060 0.000 0.286 54 T C 0.050 174.789 174.700 0.066 0.000 1.026 54 T CA -0.773 61.432 62.100 0.175 0.000 1.031 54 T CB 1.440 70.328 68.868 0.033 0.000 1.046 54 T HN 0.648 nan 8.240 nan 0.000 0.479 55 D N 0.413 120.891 120.400 0.131 0.000 2.803 55 D HA -0.155 4.449 4.640 -0.060 0.000 0.233 55 D C -0.453 175.668 176.300 -0.298 0.000 1.182 55 D CA 0.095 54.087 54.000 -0.014 0.000 0.726 55 D CB -1.467 39.325 40.800 -0.013 0.000 0.987 55 D HN 0.784 nan 8.370 nan 0.000 0.412 56 c N 1.665 119.774 118.600 -0.819 0.000 2.349 56 c HA 0.873 5.407 4.570 -0.060 0.000 0.361 56 c C 0.018 173.515 174.090 -0.987 0.000 1.189 56 c CA -0.771 54.823 56.329 -1.225 0.000 2.155 56 c CB 1.007 42.377 42.510 -1.899 0.000 2.336 56 c HN 0.430 nan 8.230 nan 0.000 0.540 57 Y N -0.993 118.691 120.300 -1.026 0.000 2.544 57 Y HA 0.850 5.363 4.550 -0.060 0.000 0.342 57 Y C -1.458 173.863 175.900 -0.964 0.000 1.062 57 Y CA -1.559 56.126 58.100 -0.692 0.000 1.023 57 Y CB 0.680 38.938 38.460 -0.337 0.000 1.308 57 Y HN 0.490 nan 8.280 nan 0.000 0.457 58 F N 1.593 121.535 119.950 -0.012 0.000 2.599 58 F HA 0.419 4.910 4.527 -0.061 0.000 0.311 58 F C -0.333 175.506 175.800 0.065 0.000 1.076 58 F CA -0.945 57.035 58.000 -0.034 0.000 0.937 58 F CB 1.836 40.803 39.000 -0.055 0.000 1.282 58 F HN 0.730 nan 8.300 nan 0.000 0.460 59 D N -0.525 120.018 120.400 0.239 0.000 2.451 59 D HA 0.134 4.738 4.640 -0.060 0.000 0.259 59 D C 0.459 176.839 176.300 0.133 0.000 1.201 59 D CA -0.314 53.780 54.000 0.156 0.000 1.028 59 D CB 0.469 41.334 40.800 0.109 0.000 1.095 59 D HN 0.381 nan 8.370 nan 0.000 0.539 60 D N -1.073 119.379 120.400 0.086 0.000 2.218 60 D HA -0.144 4.459 4.640 -0.060 0.000 0.204 60 D C 1.720 178.044 176.300 0.041 0.000 0.976 60 D CA 1.615 55.651 54.000 0.059 0.000 0.853 60 D CB -0.296 40.528 40.800 0.041 0.000 0.939 60 D HN 0.472 nan 8.370 nan 0.000 0.481 61 S N -0.951 114.775 115.700 0.044 0.000 2.562 61 S HA 0.223 4.657 4.470 -0.060 0.000 0.221 61 S C 1.618 176.223 174.600 0.009 0.000 0.975 61 S CA 0.686 58.900 58.200 0.023 0.000 0.918 61 S CB 0.295 63.511 63.200 0.026 0.000 0.772 61 S HN 0.279 nan 8.310 nan 0.000 0.531 62 G N 0.385 109.201 108.800 0.026 0.000 2.142 62 G HA2 -0.203 3.721 3.960 -0.060 0.000 0.225 62 G HA3 -0.203 3.721 3.960 -0.060 0.000 0.225 62 G C -0.090 174.842 174.900 0.054 0.000 1.015 62 G CA 0.188 45.259 45.100 -0.049 0.000 0.716 62 G HN 0.907 nan 8.290 nan 0.000 0.508 63 S N -0.483 115.323 115.700 0.176 0.000 2.475 63 S HA 0.926 5.360 4.470 -0.060 0.000 0.298 63 S C 0.622 175.365 174.600 0.238 0.000 1.119 63 S CA 0.927 59.241 58.200 0.190 0.000 1.085 63 S CB 1.622 64.873 63.200 0.085 0.000 1.028 63 S HN 1.970 nan 8.310 nan 0.000 0.489 64 G N 2.865 111.723 108.800 0.096 0.000 2.435 64 G HA2 0.442 4.365 3.960 -0.060 0.000 0.228 64 G HA3 0.442 4.365 3.960 -0.060 0.000 0.228 64 G C -1.838 172.708 174.900 -0.589 0.000 1.198 64 G CA -0.189 44.656 45.100 -0.424 0.000 0.948 64 G HN 0.986 nan 8.290 nan 0.000 0.487 65 I N -0.886 119.024 120.570 -1.100 0.000 2.787 65 I HA 0.595 4.729 4.170 -0.060 0.000 0.294 65 I C -1.249 174.352 176.117 -0.859 0.000 1.365 65 I CA -0.637 60.204 61.300 -0.765 0.000 1.029 65 I CB 1.844 39.479 38.000 -0.609 0.000 1.313 65 I HN 0.746 nan 8.210 nan 0.000 0.431 66 c N 5.284 123.597 118.600 -0.478 0.000 2.561 66 c HA 0.436 4.970 4.570 -0.060 0.000 0.319 66 c C 1.245 175.214 174.090 -0.201 0.000 1.198 66 c CA -0.679 55.433 56.329 -0.363 0.000 1.665 66 c CB 1.894 44.296 42.510 -0.180 0.000 2.258 66 c HN 0.824 nan 8.230 nan 0.000 0.493 67 K N 0.327 120.634 120.400 -0.155 0.000 2.305 67 K HA 0.019 4.303 4.320 -0.060 0.000 0.199 67 K C 0.735 177.311 176.600 -0.040 0.000 1.047 67 K CA 0.924 57.159 56.287 -0.086 0.000 0.976 67 K CB 0.107 32.567 32.500 -0.066 0.000 0.765 67 K HN 0.900 nan 8.250 nan 0.000 0.474 68 T N -3.726 110.822 114.554 -0.010 0.000 2.900 68 T HA 0.496 4.810 4.350 -0.060 0.000 0.295 68 T C 0.684 175.443 174.700 0.098 0.000 1.044 68 T CA -0.230 61.889 62.100 0.032 0.000 0.995 68 T CB 1.951 70.844 68.868 0.041 0.000 1.072 68 T HN 0.234 nan 8.240 nan 0.000 0.473 69 G N 1.704 110.575 108.800 0.117 0.000 2.153 69 G HA2 -0.242 3.681 3.960 -0.060 0.000 0.252 69 G HA3 -0.242 3.681 3.960 -0.060 0.000 0.252 69 G C -0.164 174.944 174.900 0.347 0.000 0.994 69 G CA 0.269 45.529 45.100 0.266 0.000 0.698 69 G HN 1.212 nan 8.290 nan 0.000 0.521 70 D N 0.045 120.541 120.400 0.161 0.000 2.488 70 D HA 0.337 4.940 4.640 -0.060 0.000 0.238 70 D C 1.245 177.656 176.300 0.185 0.000 1.138 70 D CA 0.821 54.901 54.000 0.135 0.000 0.873 70 D CB 0.171 40.981 40.800 0.016 0.000 1.183 70 D HN 0.751 nan 8.370 nan 0.000 0.458 71 c N 3.010 121.743 118.600 0.222 0.000 2.439 71 c HA 0.807 5.341 4.570 -0.060 0.000 0.298 71 c C 1.208 175.372 174.090 0.124 0.000 1.094 71 c CA -0.258 56.202 56.329 0.217 0.000 1.609 71 c CB -0.399 42.320 42.510 0.348 0.000 1.723 71 c HN 0.829 nan 8.230 nan 0.000 0.423 72 G N 1.606 110.451 108.800 0.075 0.000 2.225 72 G HA2 0.208 4.132 3.960 -0.060 0.000 0.267 72 G HA3 0.208 4.132 3.960 -0.060 0.000 0.267 72 G C 1.189 176.114 174.900 0.041 0.000 1.024 72 G CA 0.767 45.892 45.100 0.042 0.000 0.784 72 G HN 2.745 nan 8.290 nan 0.000 0.507 73 G N -1.919 106.911 108.800 0.048 0.000 2.153 73 G HA2 -0.203 3.721 3.960 -0.060 0.000 0.252 73 G HA3 -0.203 3.721 3.960 -0.060 0.000 0.252 73 G C 0.287 175.275 174.900 0.148 0.000 0.994 73 G CA 0.697 45.824 45.100 0.045 0.000 0.698 73 G HN 1.384 nan 8.290 nan 0.000 0.521 74 L N -0.650 120.665 121.223 0.152 0.000 2.331 74 L HA 0.563 4.866 4.340 -0.060 0.000 0.275 74 L C 1.631 178.464 176.870 -0.061 0.000 1.022 74 L CA -1.151 53.736 54.840 0.077 0.000 0.812 74 L CB 1.400 43.466 42.059 0.012 0.000 1.257 74 L HN 0.082 nan 8.230 nan 0.000 0.435 75 L N 2.284 123.200 121.223 -0.511 0.000 2.027 75 L HA -0.004 4.299 4.340 -0.060 0.000 0.206 75 L C 1.218 177.853 176.870 -0.391 0.000 1.074 75 L CA 1.657 55.924 54.840 -0.955 0.000 0.745 75 L CB -0.195 41.245 42.059 -1.032 0.000 0.898 75 L HN 0.478 nan 8.230 nan 0.000 0.433 76 R N 0.113 120.472 120.500 -0.235 0.000 2.593 76 R HA 0.231 4.534 4.340 -0.060 0.000 0.282 76 R C -0.457 175.814 176.300 -0.049 0.000 1.300 76 R CA -0.545 55.483 56.100 -0.120 0.000 1.221 76 R CB -0.373 29.875 30.300 -0.088 0.000 1.157 76 R HN 0.257 nan 8.270 nan 0.000 0.555 77 c N 2.151 120.734 118.600 -0.028 0.000 2.642 77 c HA 0.039 4.573 4.570 -0.060 0.000 0.420 77 c C 1.620 175.744 174.090 0.057 0.000 1.349 77 c CA -0.060 56.297 56.329 0.048 0.000 1.821 77 c CB 0.112 42.682 42.510 0.101 0.000 2.637 77 c HN 0.775 nan 8.230 nan 0.000 0.605 78 K N 1.059 121.491 120.400 0.054 0.000 2.370 78 K HA 0.086 4.370 4.320 -0.060 0.000 0.194 78 K C 0.780 177.364 176.600 -0.025 0.000 1.070 78 K CA 0.274 56.568 56.287 0.012 0.000 0.998 78 K CB 0.397 32.892 32.500 -0.008 0.000 0.911 78 K HN 0.770 nan 8.250 nan 0.000 0.533 79 R N -0.456 120.051 120.500 0.012 0.000 2.905 79 R HA 0.353 4.657 4.340 -0.060 0.000 0.260 79 R C -0.939 175.408 176.300 0.078 0.000 1.086 79 R CA -0.796 55.238 56.100 -0.110 0.000 0.978 79 R CB 0.455 30.698 30.300 -0.096 0.000 1.215 79 R HN -0.325 nan 8.270 nan 0.000 0.480 80 F N 0.061 120.020 119.950 0.014 0.000 2.444 80 F HA 0.413 4.903 4.527 -0.060 0.000 0.331 80 F C 1.375 177.048 175.800 -0.212 0.000 1.167 80 F CA 0.404 58.257 58.000 -0.246 0.000 1.262 80 F CB 0.552 39.341 39.000 -0.351 0.000 1.196 80 F HN 0.738 nan 8.300 nan 0.000 0.583 81 G N 0.388 108.989 108.800 -0.332 0.000 2.462 81 G HA2 0.489 4.413 3.960 -0.060 0.000 0.319 81 G HA3 0.489 4.413 3.960 -0.060 0.000 0.319 81 G C -0.945 173.864 174.900 -0.151 0.000 1.171 81 G CA -0.900 44.152 45.100 -0.081 0.000 0.920 81 G HN 0.545 nan 8.290 nan 0.000 0.499 82 R N 0.957 121.439 120.500 -0.030 0.000 2.442 82 R HA 0.328 4.632 4.340 -0.060 0.000 0.291 82 R C -2.240 174.016 176.300 -0.073 0.000 1.069 82 R CA -1.145 54.926 56.100 -0.048 0.000 1.022 82 R CB 0.253 30.544 30.300 -0.015 0.000 0.976 82 R HN 0.201 nan 8.270 nan 0.000 0.443 83 P HA 0.059 nan 4.420 nan 0.000 0.269 83 P C -2.515 174.765 177.300 -0.034 0.000 1.217 83 P CA -0.742 62.312 63.100 -0.076 0.000 0.783 83 P CB 0.196 31.850 31.700 -0.077 0.000 0.898 84 P HA 0.187 nan 4.420 nan 0.000 0.290 84 P C -1.113 176.189 177.300 0.002 0.000 1.276 84 P CA -0.150 62.958 63.100 0.014 0.000 0.808 84 P CB 0.687 32.438 31.700 0.084 0.000 0.966 85 T N -1.489 113.043 114.554 -0.036 0.000 3.031 85 T HA 0.313 4.626 4.350 -0.060 0.000 0.305 85 T C -0.169 174.506 174.700 -0.042 0.000 0.985 85 T CA -0.610 61.460 62.100 -0.050 0.000 1.008 85 T CB 0.070 68.820 68.868 -0.196 0.000 1.005 85 T HN 0.192 nan 8.240 nan 0.000 0.444 86 T N 4.620 119.144 114.554 -0.050 0.000 2.888 86 T HA 0.395 4.709 4.350 -0.060 0.000 0.301 86 T C 0.078 174.826 174.700 0.079 0.000 1.001 86 T CA -0.321 61.777 62.100 -0.005 0.000 1.147 86 T CB 0.035 68.811 68.868 -0.152 0.000 0.931 86 T HN 0.536 nan 8.240 nan 0.000 0.541 87 L N 2.413 123.681 121.223 0.075 0.000 2.333 87 L HA 0.623 4.927 4.340 -0.060 0.000 0.280 87 L C 0.280 177.220 176.870 0.117 0.000 1.004 87 L CA -1.192 53.685 54.840 0.062 0.000 0.820 87 L CB 1.524 43.530 42.059 -0.089 0.000 1.247 87 L HN 0.696 nan 8.230 nan 0.000 0.416 88 A N 3.725 126.611 122.820 0.110 0.000 2.269 88 A HA 0.553 4.836 4.320 -0.060 0.000 0.302 88 A C -0.327 177.344 177.584 0.145 0.000 1.266 88 A CA -0.341 51.713 52.037 0.028 0.000 0.894 88 A CB 0.181 18.901 19.000 -0.466 0.000 1.147 88 A HN 0.755 nan 8.150 nan 0.000 0.537 89 E N 1.402 121.790 120.200 0.313 0.000 2.199 89 E HA 0.660 4.973 4.350 -0.060 0.000 0.269 89 E C -1.394 175.429 176.600 0.371 0.000 0.899 89 E CA -0.421 56.049 56.400 0.115 0.000 0.772 89 E CB 2.072 31.769 29.700 -0.005 0.000 1.155 89 E HN 0.640 nan 8.360 nan 0.000 0.408 90 F N -1.523 118.547 119.950 0.199 0.000 2.641 90 F HA 0.641 5.135 4.527 -0.055 0.000 0.308 90 F C -0.909 174.990 175.800 0.165 0.000 1.105 90 F CA -0.939 57.193 58.000 0.219 0.000 0.964 90 F CB 1.592 40.780 39.000 0.314 0.000 1.294 90 F HN 0.108 nan 8.300 nan 0.000 0.442 91 S N 3.181 119.082 115.700 0.335 0.000 2.672 91 S HA 0.746 5.180 4.470 -0.060 0.000 0.291 91 S C -0.999 173.814 174.600 0.355 0.000 1.145 91 S CA -0.667 57.696 58.200 0.272 0.000 1.013 91 S CB 1.298 64.602 63.200 0.173 0.000 1.017 91 S HN 0.635 nan 8.310 nan 0.000 0.487 92 L N 2.648 124.064 121.223 0.322 0.000 2.334 92 L HA 0.554 4.858 4.340 -0.060 0.000 0.273 92 L C 0.013 177.013 176.870 0.216 0.000 1.013 92 L CA -1.005 54.012 54.840 0.296 0.000 0.816 92 L CB 0.917 43.172 42.059 0.326 0.000 1.278 92 L HN 0.772 nan 8.230 nan 0.000 0.431 93 N N 1.076 119.881 118.700 0.176 0.000 2.738 93 N HA -0.172 4.531 4.740 -0.060 0.000 0.249 93 N C -0.842 174.737 175.510 0.116 0.000 1.047 93 N CA 0.291 53.408 53.050 0.112 0.000 0.707 93 N CB -0.853 37.681 38.487 0.077 0.000 0.937 93 N HN 0.513 nan 8.380 nan 0.000 0.545 94 Q N 0.575 120.501 119.800 0.211 0.000 2.509 94 Q HA 0.204 4.507 4.340 -0.060 0.000 0.230 94 Q C -0.255 175.949 176.000 0.340 0.000 1.089 94 Q CA -0.407 55.563 55.803 0.279 0.000 0.901 94 Q CB 0.043 29.009 28.738 0.380 0.000 1.208 94 Q HN 0.444 nan 8.270 nan 0.000 0.529 95 Y N 0.935 121.309 120.300 0.124 0.000 3.305 95 Y HA -0.324 4.189 4.550 -0.061 0.000 0.212 95 Y C 1.286 177.243 175.900 0.096 0.000 1.248 95 Y CA 1.375 59.535 58.100 0.101 0.000 1.359 95 Y CB -1.506 37.011 38.460 0.096 0.000 1.407 95 Y HN 0.907 nan 8.280 nan 0.000 0.572 96 G N -1.543 107.296 108.800 0.065 0.000 2.194 96 G HA2 -0.247 3.677 3.960 -0.060 0.000 0.236 96 G HA3 -0.247 3.677 3.960 -0.060 0.000 0.236 96 G C 0.158 175.080 174.900 0.038 0.000 0.987 96 G CA 0.192 45.318 45.100 0.044 0.000 0.635 96 G HN 0.228 nan 8.290 nan 0.000 0.520 97 K N 0.510 120.946 120.400 0.060 0.000 2.395 97 K HA 0.634 4.918 4.320 -0.060 0.000 0.247 97 K C -1.311 175.261 176.600 -0.046 0.000 0.973 97 K CA -0.804 55.440 56.287 -0.072 0.000 0.828 97 K CB 1.728 34.075 32.500 -0.254 0.000 1.272 97 K HN 0.083 nan 8.250 nan 0.000 0.439 98 D N 0.608 120.939 120.400 -0.114 0.000 2.181 98 D HA 0.380 4.984 4.640 -0.060 0.000 0.248 98 D C -0.752 175.416 176.300 -0.219 0.000 1.020 98 D CA -0.051 53.961 54.000 0.019 0.000 0.891 98 D CB 0.761 41.666 40.800 0.175 0.000 1.187 98 D HN 0.228 nan 8.370 nan 0.000 0.443 99 Y N 0.511 120.887 120.300 0.128 0.000 2.361 99 Y HA 0.466 4.984 4.550 -0.053 0.000 0.337 99 Y C 0.194 176.151 175.900 0.095 0.000 0.965 99 Y CA -1.024 57.135 58.100 0.098 0.000 1.091 99 Y CB 1.424 39.943 38.460 0.098 0.000 1.182 99 Y HN 0.212 nan 8.280 nan 0.000 0.450 100 I N 0.202 120.857 120.570 0.142 0.000 2.828 100 I HA 0.932 5.065 4.170 -0.060 0.000 0.302 100 I C -1.578 174.625 176.117 0.143 0.000 1.101 100 I CA -0.828 60.506 61.300 0.056 0.000 1.031 100 I CB 2.677 40.365 38.000 -0.520 0.000 1.231 100 I HN 0.648 nan 8.210 nan 0.000 0.427 101 D N 3.507 124.084 120.400 0.294 0.000 2.639 101 D HA 0.587 5.190 4.640 -0.060 0.000 0.271 101 D C -1.326 175.237 176.300 0.437 0.000 1.254 101 D CA -0.626 53.577 54.000 0.338 0.000 0.810 101 D CB 1.723 42.802 40.800 0.466 0.000 1.351 101 D HN 0.616 nan 8.370 nan 0.000 0.427 102 I N 0.371 121.167 120.570 0.377 0.000 2.493 102 I HA 0.558 4.692 4.170 -0.060 0.000 0.298 102 I C -0.534 175.783 176.117 0.333 0.000 0.998 102 I CA -0.811 60.691 61.300 0.337 0.000 1.137 102 I CB 1.946 40.129 38.000 0.304 0.000 1.310 102 I HN 0.404 nan 8.210 nan 0.000 0.445 103 S N 3.751 119.594 115.700 0.238 0.000 2.538 103 S HA 0.421 4.855 4.470 -0.060 0.000 0.288 103 S C -0.119 174.553 174.600 0.119 0.000 1.108 103 S CA -0.672 57.645 58.200 0.196 0.000 0.971 103 S CB 1.078 64.302 63.200 0.039 0.000 1.041 103 S HN 0.601 nan 8.310 nan 0.000 0.483 104 N N 3.802 122.559 118.700 0.095 0.000 2.214 104 N HA 0.256 4.960 4.740 -0.060 0.000 0.214 104 N C 1.164 176.539 175.510 -0.225 0.000 1.132 104 N CA 0.064 53.081 53.050 -0.054 0.000 0.856 104 N CB 0.130 38.572 38.487 -0.076 0.000 1.020 104 N HN 0.621 nan 8.380 nan 0.000 0.509 105 I N 0.389 120.899 120.570 -0.101 0.000 2.454 105 I HA -0.164 3.970 4.170 -0.060 0.000 0.254 105 I C 0.969 177.005 176.117 -0.135 0.000 1.156 105 I CA 1.117 62.356 61.300 -0.102 0.000 1.433 105 I CB 0.150 38.109 38.000 -0.068 0.000 1.082 105 I HN -0.145 nan 8.210 nan 0.000 0.432 106 K N 1.541 121.853 120.400 -0.147 0.000 2.681 106 K HA 0.372 4.656 4.320 -0.060 0.000 0.211 106 K C 0.379 176.913 176.600 -0.110 0.000 1.075 106 K CA 0.219 56.423 56.287 -0.137 0.000 1.141 106 K CB 0.222 32.616 32.500 -0.176 0.000 0.896 106 K HN 0.329 nan 8.250 nan 0.000 0.470 107 G N 1.401 110.112 108.800 -0.149 0.000 2.760 107 G HA2 -0.262 3.662 3.960 -0.060 0.000 0.246 107 G HA3 -0.262 3.662 3.960 -0.060 0.000 0.246 107 G C -1.188 173.801 174.900 0.147 0.000 1.359 107 G CA -0.760 44.324 45.100 -0.027 0.000 0.861 107 G HN 0.231 nan 8.290 nan 0.000 0.541 108 F N 1.657 121.721 119.950 0.190 0.000 2.556 108 F HA 0.664 5.153 4.527 -0.063 0.000 0.314 108 F C 0.733 176.652 175.800 0.198 0.000 1.106 108 F CA -0.203 57.940 58.000 0.239 0.000 0.911 108 F CB 1.813 41.057 39.000 0.408 0.000 1.190 108 F HN 0.703 nan 8.300 nan 0.000 0.448 109 N N 2.949 121.464 118.700 -0.307 0.000 2.594 109 N HA 0.179 4.882 4.740 -0.060 0.000 0.237 109 N C -1.155 174.166 175.510 -0.315 0.000 1.057 109 N CA 0.371 53.340 53.050 -0.136 0.000 0.883 109 N CB 0.784 39.252 38.487 -0.033 0.000 1.538 109 N HN 0.248 nan 8.380 nan 0.000 0.451 110 V N 2.922 122.480 119.914 -0.593 0.000 2.709 110 V HA 0.529 4.613 4.120 -0.060 0.000 0.308 110 V C -2.504 173.391 176.094 -0.331 0.000 1.062 110 V CA -1.750 60.416 62.300 -0.224 0.000 0.901 110 V CB 2.658 34.458 31.823 -0.038 0.000 1.003 110 V HN 0.120 nan 8.190 nan 0.000 0.425 111 P HA 0.270 nan 4.420 nan 0.000 0.271 111 P C -0.871 176.603 177.300 0.291 0.000 1.218 111 P CA -0.219 63.100 63.100 0.364 0.000 0.780 111 P CB 1.076 33.034 31.700 0.430 0.000 0.901 112 M N 2.329 122.097 119.600 0.281 0.000 2.421 112 M HA 0.346 4.789 4.480 -0.060 0.000 0.287 112 M C -1.765 174.646 176.300 0.184 0.000 1.183 112 M CA -0.687 54.745 55.300 0.220 0.000 0.916 112 M CB 2.527 35.264 32.600 0.228 0.000 1.701 112 M HN 0.235 nan 8.290 nan 0.000 0.470 113 N N 3.207 121.980 118.700 0.123 0.000 2.362 113 N HA 0.454 5.157 4.740 -0.060 0.000 0.298 113 N C -2.308 173.319 175.510 0.194 0.000 1.048 113 N CA -0.191 52.945 53.050 0.143 0.000 0.858 113 N CB 1.676 40.220 38.487 0.096 0.000 1.218 113 N HN 0.626 nan 8.380 nan 0.000 0.488 114 F N 2.591 122.568 119.950 0.045 0.000 2.513 114 F HA 0.480 4.974 4.527 -0.054 0.000 0.358 114 F C -1.118 174.717 175.800 0.059 0.000 1.118 114 F CA -0.917 57.110 58.000 0.045 0.000 1.037 114 F CB 0.542 39.590 39.000 0.080 0.000 1.276 114 F HN 0.206 nan 8.300 nan 0.000 0.446 115 S N 6.936 122.778 115.700 0.236 0.000 2.568 115 S HA 0.635 5.069 4.470 -0.060 0.000 0.293 115 S C -2.816 171.819 174.600 0.058 0.000 1.089 115 S CA -1.323 56.911 58.200 0.057 0.000 0.945 115 S CB 2.786 66.007 63.200 0.034 0.000 1.077 115 S HN 0.408 nan 8.310 nan 0.000 0.485 116 P HA 0.167 nan 4.420 nan 0.000 0.275 116 P C 0.311 177.470 177.300 -0.234 0.000 1.228 116 P CA -0.177 62.755 63.100 -0.280 0.000 0.786 116 P CB 0.488 32.019 31.700 -0.283 0.000 0.927 117 T N -2.613 111.748 114.554 -0.321 0.000 3.069 117 T HA 0.135 4.449 4.350 -0.060 0.000 0.252 117 T C 0.758 175.327 174.700 -0.219 0.000 1.053 117 T CA 0.073 62.040 62.100 -0.221 0.000 0.964 117 T CB -0.638 68.112 68.868 -0.196 0.000 1.005 117 T HN 0.545 nan 8.240 nan 0.000 0.532 118 T N -0.561 113.827 114.554 -0.277 0.000 2.905 118 T HA 0.670 4.983 4.350 -0.060 0.000 0.283 118 T C -0.113 174.476 174.700 -0.186 0.000 1.031 118 T CA -1.197 60.769 62.100 -0.223 0.000 1.002 118 T CB 1.686 70.401 68.868 -0.256 0.000 1.200 118 T HN 0.159 nan 8.240 nan 0.000 0.560 119 R N -0.651 119.764 120.500 -0.143 0.000 2.637 119 R HA 0.522 4.825 4.340 -0.060 0.000 0.269 119 R C 1.282 177.517 176.300 -0.110 0.000 1.089 119 R CA 0.591 56.625 56.100 -0.110 0.000 1.177 119 R CB 0.270 30.519 30.300 -0.085 0.000 1.091 119 R HN 1.171 nan 8.270 nan 0.000 0.540 120 G N -0.402 108.346 108.800 -0.086 0.000 2.159 120 G HA2 -0.243 3.680 3.960 -0.060 0.000 0.227 120 G HA3 -0.243 3.680 3.960 -0.060 0.000 0.227 120 G C -0.167 174.689 174.900 -0.073 0.000 0.986 120 G CA -0.211 44.845 45.100 -0.074 0.000 0.651 120 G HN 0.848 nan 8.290 nan 0.000 0.523 121 c N -1.379 117.175 118.600 -0.078 0.000 3.321 121 c HA 0.888 5.422 4.570 -0.060 0.000 0.329 121 c C 0.171 174.224 174.090 -0.063 0.000 1.394 121 c CA -0.839 55.450 56.329 -0.067 0.000 1.291 121 c CB 1.057 43.525 42.510 -0.071 0.000 1.606 121 c HN 1.128 nan 8.230 nan 0.000 0.463 122 R N 1.538 122.008 120.500 -0.050 0.000 2.528 122 R HA 0.715 5.018 4.340 -0.060 0.000 0.271 122 R C 0.294 176.564 176.300 -0.049 0.000 1.056 122 R CA 0.328 56.403 56.100 -0.042 0.000 1.117 122 R CB 0.416 30.699 30.300 -0.028 0.000 1.085 122 R HN 1.212 nan 8.270 nan 0.000 0.530 123 G N 0.069 108.848 108.800 -0.035 0.000 2.522 123 G HA2 0.498 4.422 3.960 -0.060 0.000 0.304 123 G HA3 0.498 4.422 3.960 -0.060 0.000 0.304 123 G C -0.583 174.317 174.900 0.000 0.000 1.210 123 G CA -0.574 44.509 45.100 -0.029 0.000 0.960 123 G HN 0.642 nan 8.290 nan 0.000 0.497 124 V N -2.496 117.439 119.914 0.035 0.000 3.040 124 V HA 0.924 5.008 4.120 -0.060 0.000 0.312 124 V C -0.502 175.671 176.094 0.131 0.000 1.115 124 V CA -1.336 61.009 62.300 0.076 0.000 0.998 124 V CB 1.967 33.840 31.823 0.083 0.000 1.042 124 V HN 0.983 nan 8.190 nan 0.000 0.433 125 R N 1.049 121.625 120.500 0.127 0.000 2.626 125 R HA 0.735 5.038 4.340 -0.060 0.000 0.274 125 R C -1.988 174.410 176.300 0.162 0.000 1.031 125 R CA -0.351 55.838 56.100 0.149 0.000 0.898 125 R CB 2.025 32.394 30.300 0.114 0.000 1.222 125 R HN 1.079 nan 8.270 nan 0.000 0.455 126 c N 3.907 122.637 118.600 0.217 0.000 2.534 126 c HA 0.751 5.284 4.570 -0.060 0.000 0.309 126 c C 0.225 174.511 174.090 0.326 0.000 1.072 126 c CA 0.079 56.561 56.329 0.256 0.000 1.441 126 c CB 0.215 42.928 42.510 0.338 0.000 1.906 126 c HN 0.869 nan 8.230 nan 0.000 0.429 127 A N 3.664 126.616 122.820 0.220 0.000 2.585 127 A HA 0.717 5.001 4.320 -0.060 0.000 0.266 127 A C 1.022 178.697 177.584 0.152 0.000 1.178 127 A CA 0.641 52.815 52.037 0.229 0.000 0.966 127 A CB -0.179 18.923 19.000 0.171 0.000 1.170 127 A HN 1.324 nan 8.150 nan 0.000 0.558 128 A N 0.226 123.082 122.820 0.060 0.000 2.429 128 A HA 0.351 4.634 4.320 -0.060 0.000 0.242 128 A C 0.219 177.775 177.584 -0.046 0.000 1.088 128 A CA 0.335 52.360 52.037 -0.020 0.000 0.784 128 A CB -0.007 18.932 19.000 -0.102 0.000 1.038 128 A HN 0.219 nan 8.150 nan 0.000 0.501 129 D N 1.106 121.489 120.400 -0.029 0.000 2.688 129 D HA 0.203 4.807 4.640 -0.060 0.000 0.228 129 D C 0.925 177.178 176.300 -0.078 0.000 1.116 129 D CA 0.061 54.063 54.000 0.003 0.000 1.023 129 D CB -0.692 40.138 40.800 0.050 0.000 1.100 129 D HN 0.420 nan 8.370 nan 0.000 0.487 130 I N 0.683 121.059 120.570 -0.322 0.000 2.286 130 I HA -0.262 3.872 4.170 -0.060 0.000 0.248 130 I C 2.071 178.176 176.117 -0.021 0.000 1.115 130 I CA 0.529 61.613 61.300 -0.361 0.000 1.392 130 I CB 0.181 37.553 38.000 -1.046 0.000 1.065 130 I HN 0.207 nan 8.210 nan 0.000 0.418 131 V N 0.765 120.725 119.914 0.076 0.000 2.307 131 V HA -0.206 3.878 4.120 -0.060 0.000 0.245 131 V C 2.590 178.737 176.094 0.088 0.000 1.045 131 V CA 2.141 64.539 62.300 0.163 0.000 1.024 131 V CB -1.465 30.498 31.823 0.233 0.000 0.651 131 V HN 0.558 nan 8.190 nan 0.000 0.449 132 G N -1.031 107.817 108.800 0.081 0.000 2.422 132 G HA2 -0.239 3.684 3.960 -0.060 0.000 0.218 132 G HA3 -0.239 3.684 3.960 -0.060 0.000 0.218 132 G C 1.443 176.369 174.900 0.044 0.000 1.146 132 G CA 0.546 45.679 45.100 0.056 0.000 0.769 132 G HN 0.570 nan 8.290 nan 0.000 0.547 133 Q N -0.873 118.974 119.800 0.078 0.000 2.403 133 Q HA 0.124 4.428 4.340 -0.060 0.000 0.203 133 Q C 0.766 176.765 176.000 -0.002 0.000 0.932 133 Q CA -0.540 55.329 55.803 0.110 0.000 0.945 133 Q CB 0.289 29.156 28.738 0.215 0.000 1.045 133 Q HN 0.372 nan 8.270 nan 0.000 0.511 134 c N 3.226 121.771 118.600 -0.092 0.000 2.538 134 c HA 0.095 4.629 4.570 -0.060 0.000 0.408 134 c C -1.968 171.822 174.090 -0.501 0.000 1.421 134 c CA -1.440 54.626 56.329 -0.439 0.000 1.642 134 c CB -0.049 42.358 42.510 -0.171 0.000 2.553 134 c HN 0.215 nan 8.230 nan 0.000 0.604 135 P HA 0.159 nan 4.420 nan 0.000 0.269 135 P C 0.308 177.464 177.300 -0.239 0.000 1.209 135 P CA 0.433 63.307 63.100 -0.377 0.000 0.776 135 P CB 0.526 32.064 31.700 -0.270 0.000 0.876 136 A N 3.540 126.287 122.820 -0.122 0.000 1.903 136 A HA -0.278 4.005 4.320 -0.060 0.000 0.219 136 A C 2.045 179.560 177.584 -0.115 0.000 1.191 136 A CA 2.273 54.256 52.037 -0.090 0.000 0.638 136 A CB -1.138 17.840 19.000 -0.037 0.000 0.823 136 A HN 0.499 nan 8.150 nan 0.000 0.451 137 K N -0.235 120.097 120.400 -0.113 0.000 2.211 137 K HA 0.052 4.336 4.320 -0.060 0.000 0.203 137 K C 1.445 177.870 176.600 -0.293 0.000 1.050 137 K CA 1.095 57.281 56.287 -0.168 0.000 0.945 137 K CB -0.349 32.113 32.500 -0.064 0.000 0.732 137 K HN 0.511 nan 8.250 nan 0.000 0.451 138 L N 0.397 121.424 121.223 -0.326 0.000 2.567 138 L HA 0.106 4.410 4.340 -0.060 0.000 0.225 138 L C 0.164 176.939 176.870 -0.159 0.000 1.119 138 L CA -0.066 54.605 54.840 -0.281 0.000 0.871 138 L CB -0.078 41.794 42.059 -0.311 0.000 1.036 138 L HN -0.008 nan 8.230 nan 0.000 0.459 139 K N 1.783 122.095 120.400 -0.147 0.000 2.451 139 K HA 0.263 4.546 4.320 -0.060 0.000 0.280 139 K C 0.216 176.775 176.600 -0.069 0.000 1.020 139 K CA -0.269 55.968 56.287 -0.084 0.000 1.008 139 K CB 0.869 33.323 32.500 -0.077 0.000 0.917 139 K HN 0.040 nan 8.250 nan 0.000 0.478 140 A N 5.248 128.049 122.820 -0.032 0.000 2.301 140 A HA 0.289 4.573 4.320 -0.060 0.000 0.298 140 A C -1.687 175.878 177.584 -0.032 0.000 1.185 140 A CA -1.547 50.470 52.037 -0.033 0.000 0.830 140 A CB 0.438 19.434 19.000 -0.006 0.000 1.112 140 A HN 0.507 nan 8.150 nan 0.000 0.508 141 P HA -0.118 nan 4.420 nan 0.000 0.216 141 P C 1.383 178.665 177.300 -0.030 0.000 1.150 141 P CA 1.878 64.956 63.100 -0.037 0.000 0.843 141 P CB 0.243 31.918 31.700 -0.042 0.000 0.787 142 G N -1.813 106.969 108.800 -0.029 0.000 2.985 142 G HA2 0.411 4.335 3.960 -0.060 0.000 0.209 142 G HA3 0.411 4.335 3.960 -0.060 0.000 0.209 142 G C 0.470 175.356 174.900 -0.022 0.000 1.165 142 G CA 0.368 45.452 45.100 -0.028 0.000 0.776 142 G HN 0.598 nan 8.290 nan 0.000 0.541 143 G N -1.996 106.796 108.800 -0.013 0.000 2.576 143 G HA2 0.532 4.456 3.960 -0.060 0.000 0.686 143 G HA3 0.532 4.456 3.960 -0.060 0.000 0.686 143 G C 0.277 175.193 174.900 0.027 0.000 1.242 143 G CA -0.034 45.064 45.100 -0.003 0.000 0.819 143 G HN 2.069 nan 8.290 nan 0.000 0.655 144 G N -1.409 107.429 108.800 0.063 0.000 2.728 144 G HA2 0.292 4.216 3.960 -0.060 0.000 0.294 144 G HA3 0.292 4.216 3.960 -0.060 0.000 0.294 144 G C 0.239 175.231 174.900 0.155 0.000 1.342 144 G CA 0.587 45.771 45.100 0.140 0.000 0.866 144 G HN 2.529 nan 8.290 nan 0.000 0.534 145 c N 1.516 120.270 118.600 0.256 0.000 2.383 145 c HA 0.645 5.179 4.570 -0.060 0.000 0.330 145 c C 0.194 174.479 174.090 0.326 0.000 1.168 145 c CA -1.285 55.199 56.329 0.259 0.000 1.374 145 c CB -0.457 42.251 42.510 0.330 0.000 2.014 145 c HN 0.727 nan 8.230 nan 0.000 0.439 146 N N 3.766 122.568 118.700 0.171 0.000 2.508 146 N HA 0.148 4.852 4.740 -0.060 0.000 0.264 146 N C -0.079 175.556 175.510 0.208 0.000 1.216 146 N CA 0.330 53.450 53.050 0.118 0.000 0.943 146 N CB 0.951 39.427 38.487 -0.019 0.000 1.113 146 N HN 0.805 nan 8.380 nan 0.000 0.447 147 D N -0.287 120.151 120.400 0.064 0.000 2.357 147 D HA 0.061 4.665 4.640 -0.060 0.000 0.242 147 D C 0.561 176.877 176.300 0.027 0.000 1.153 147 D CA -0.454 53.553 54.000 0.012 0.000 0.918 147 D CB 0.901 41.633 40.800 -0.113 0.000 1.181 147 D HN 0.411 nan 8.370 nan 0.000 0.435 148 A N 1.444 124.297 122.820 0.054 0.000 1.969 148 A HA -0.133 4.151 4.320 -0.060 0.000 0.218 148 A C 2.390 179.989 177.584 0.026 0.000 1.169 148 A CA 1.264 53.259 52.037 -0.069 0.000 0.635 148 A CB -0.984 17.826 19.000 -0.317 0.000 0.810 148 A HN 0.790 nan 8.150 nan 0.000 0.445 149 c N -1.047 117.618 118.600 0.108 0.000 2.446 149 c HA -0.076 4.458 4.570 -0.060 0.000 0.277 149 c C 2.861 176.997 174.090 0.077 0.000 1.275 149 c CA 1.994 58.420 56.329 0.161 0.000 1.727 149 c CB -1.453 41.143 42.510 0.144 0.000 2.010 149 c HN 0.574 nan 8.230 nan 0.000 0.486 150 T N 0.708 115.268 114.554 0.011 0.000 2.720 150 T HA -0.155 4.158 4.350 -0.060 0.000 0.268 150 T C 1.782 176.429 174.700 -0.087 0.000 1.037 150 T CA 2.086 64.166 62.100 -0.033 0.000 1.144 150 T CB -0.318 68.520 68.868 -0.051 0.000 0.864 150 T HN 0.473 nan 8.240 nan 0.000 0.444 151 V N 0.100 119.912 119.914 -0.170 0.000 2.270 151 V HA -0.053 4.031 4.120 -0.060 0.000 0.245 151 V C 1.996 177.839 176.094 -0.418 0.000 1.043 151 V CA 1.672 63.735 62.300 -0.394 0.000 1.014 151 V CB -0.559 30.855 31.823 -0.683 0.000 0.645 151 V HN 0.404 nan 8.190 nan 0.000 0.447 152 F N -0.904 119.013 119.950 -0.056 0.000 2.505 152 F HA 0.196 4.686 4.527 -0.061 0.000 0.289 152 F C 1.473 177.324 175.800 0.085 0.000 1.101 152 F CA 0.078 58.098 58.000 0.034 0.000 1.446 152 F CB -0.292 38.772 39.000 0.106 0.000 1.123 152 F HN 0.093 nan 8.300 nan 0.000 0.564 153 Q N 0.911 120.859 119.800 0.247 0.000 2.468 153 Q HA -0.177 4.126 4.340 -0.060 0.000 0.289 153 Q C -0.144 175.969 176.000 0.188 0.000 1.299 153 Q CA 0.696 56.599 55.803 0.167 0.000 0.838 153 Q CB -2.401 26.391 28.738 0.091 0.000 1.195 153 Q HN 0.480 nan 8.270 nan 0.000 0.456 154 T N -4.606 110.104 114.554 0.261 0.000 2.940 154 T HA 0.533 4.846 4.350 -0.060 0.000 0.288 154 T C 1.341 176.117 174.700 0.127 0.000 1.033 154 T CA -0.300 61.905 62.100 0.176 0.000 1.033 154 T CB 1.773 70.744 68.868 0.172 0.000 1.079 154 T HN 0.165 nan 8.240 nan 0.000 0.496 155 S N 0.252 115.987 115.700 0.057 0.000 2.383 155 S HA -0.214 4.220 4.470 -0.060 0.000 0.229 155 S C 1.741 176.335 174.600 -0.010 0.000 1.030 155 S CA 1.288 59.506 58.200 0.031 0.000 1.002 155 S CB -0.815 62.391 63.200 0.011 0.000 0.829 155 S HN 0.889 nan 8.310 nan 0.000 0.467 156 E N 0.272 120.407 120.200 -0.108 0.000 2.130 156 E HA -0.214 4.100 4.350 -0.060 0.000 0.196 156 E C 1.392 177.840 176.600 -0.254 0.000 0.998 156 E CA 1.459 57.697 56.400 -0.268 0.000 0.806 156 E CB -0.173 29.217 29.700 -0.516 0.000 0.738 156 E HN 0.758 nan 8.360 nan 0.000 0.459 157 Y N -1.465 118.864 120.300 0.048 0.000 2.503 157 Y HA 0.107 4.620 4.550 -0.061 0.000 0.277 157 Y C 1.987 177.950 175.900 0.106 0.000 1.102 157 Y CA 0.138 58.291 58.100 0.088 0.000 1.261 157 Y CB 0.381 38.928 38.460 0.146 0.000 1.096 157 Y HN 0.175 nan 8.280 nan 0.000 0.546 158 c N -0.582 118.151 118.600 0.222 0.000 3.038 158 c HA 0.249 4.783 4.570 -0.060 0.000 0.279 158 c C 0.996 175.155 174.090 0.115 0.000 1.276 158 c CA -1.378 55.047 56.329 0.160 0.000 1.697 158 c CB -1.632 40.958 42.510 0.132 0.000 2.032 158 c HN 0.550 nan 8.230 nan 0.000 0.636 159 c N 1.372 120.034 118.600 0.103 0.000 2.634 159 c HA 0.354 4.888 4.570 -0.060 0.000 0.417 159 c C 1.311 175.457 174.090 0.093 0.000 1.334 159 c CA 0.516 56.893 56.329 0.079 0.000 1.829 159 c CB -0.727 41.819 42.510 0.060 0.000 2.665 159 c HN 0.570 nan 8.230 nan 0.000 0.614 160 T N 0.565 115.156 114.554 0.061 0.000 2.975 160 T HA 0.194 4.508 4.350 -0.060 0.000 0.257 160 T C 0.588 175.310 174.700 0.036 0.000 1.003 160 T CA 0.705 62.832 62.100 0.046 0.000 0.932 160 T CB 0.082 68.962 68.868 0.020 0.000 1.087 160 T HN 0.979 nan 8.240 nan 0.000 0.512 161 T N -0.386 114.189 114.554 0.036 0.000 2.900 161 T HA 0.804 5.118 4.350 -0.060 0.000 0.295 161 T C -0.110 174.610 174.700 0.034 0.000 1.044 161 T CA -0.560 61.558 62.100 0.030 0.000 0.995 161 T CB 2.517 71.395 68.868 0.018 0.000 1.072 161 T HN 0.319 nan 8.240 nan 0.000 0.473 162 G N 0.521 109.340 108.800 0.033 0.000 2.333 162 G HA2 0.425 4.348 3.960 -0.060 0.000 0.288 162 G HA3 0.425 4.348 3.960 -0.060 0.000 0.288 162 G C -1.107 173.809 174.900 0.028 0.000 1.286 162 G CA -0.607 44.509 45.100 0.027 0.000 0.865 162 G HN 0.791 nan 8.290 nan 0.000 0.506 163 K N -1.650 118.762 120.400 0.020 0.000 3.148 163 K HA -0.139 4.145 4.320 -0.060 0.000 0.267 163 K C -0.652 175.956 176.600 0.013 0.000 0.996 163 K CA 0.968 57.260 56.287 0.009 0.000 0.737 163 K CB -1.689 30.812 32.500 0.002 0.000 1.308 163 K HN 1.287 nan 8.250 nan 0.000 0.470 164 c N -0.640 117.979 118.600 0.033 0.000 2.989 164 c HA 0.691 5.225 4.570 -0.060 0.000 0.397 164 c C 0.112 174.261 174.090 0.099 0.000 1.022 164 c CA 0.278 56.643 56.329 0.061 0.000 1.232 164 c CB 1.229 43.799 42.510 0.100 0.000 1.638 164 c HN 0.705 nan 8.230 nan 0.000 0.534 165 G N 4.851 113.660 108.800 0.017 0.000 2.619 165 G HA2 0.807 4.731 3.960 -0.060 0.000 0.305 165 G HA3 0.807 4.731 3.960 -0.060 0.000 0.305 165 G C -3.316 171.287 174.900 -0.496 0.000 1.330 165 G CA -0.536 44.534 45.100 -0.051 0.000 0.789 165 G HN 0.574 nan 8.290 nan 0.000 0.487 166 P HA 0.403 nan 4.420 nan 0.000 0.274 166 P C -0.227 176.904 177.300 -0.282 0.000 1.246 166 P CA 0.088 62.801 63.100 -0.646 0.000 0.795 166 P CB 1.286 32.811 31.700 -0.291 0.000 1.006 167 T N -3.370 111.093 114.554 -0.151 0.000 2.865 167 T HA 0.291 4.605 4.350 -0.060 0.000 0.294 167 T C 0.997 175.715 174.700 0.030 0.000 1.119 167 T CA -0.681 61.398 62.100 -0.035 0.000 1.007 167 T CB 1.247 70.175 68.868 0.100 0.000 1.225 167 T HN 0.201 nan 8.240 nan 0.000 0.515 168 E N 0.039 120.225 120.200 -0.023 0.000 2.118 168 E HA -0.119 4.195 4.350 -0.060 0.000 0.195 168 E C 1.516 178.181 176.600 0.107 0.000 0.992 168 E CA 1.591 57.972 56.400 -0.032 0.000 0.804 168 E CB -0.363 29.229 29.700 -0.180 0.000 0.741 168 E HN 0.712 nan 8.360 nan 0.000 0.458 169 Y N 0.965 121.382 120.300 0.195 0.000 2.314 169 Y HA -0.117 4.396 4.550 -0.061 0.000 0.293 169 Y C 2.735 178.862 175.900 0.379 0.000 1.129 169 Y CA 1.053 59.290 58.100 0.228 0.000 1.201 169 Y CB -0.680 37.841 38.460 0.102 0.000 0.999 169 Y HN 0.065 nan 8.280 nan 0.000 0.541 170 S N -0.269 115.705 115.700 0.457 0.000 2.387 170 S HA -0.099 4.335 4.470 -0.060 0.000 0.226 170 S C 2.006 176.839 174.600 0.388 0.000 1.026 170 S CA 0.459 58.917 58.200 0.430 0.000 0.972 170 S CB -0.166 63.170 63.200 0.226 0.000 0.814 170 S HN 0.208 nan 8.310 nan 0.000 0.477 171 R N 0.476 121.127 120.500 0.251 0.000 2.148 171 R HA 0.086 4.389 4.340 -0.060 0.000 0.227 171 R C 1.847 178.243 176.300 0.160 0.000 1.103 171 R CA 0.886 57.089 56.100 0.173 0.000 0.983 171 R CB -1.300 29.058 30.300 0.098 0.000 0.874 171 R HN 0.619 nan 8.270 nan 0.000 0.451 172 F N 0.995 121.007 119.950 0.104 0.000 2.065 172 F HA -0.255 4.237 4.527 -0.058 0.000 0.298 172 F C 1.754 177.501 175.800 -0.089 0.000 1.112 172 F CA 1.488 59.468 58.000 -0.032 0.000 1.212 172 F CB -0.558 38.377 39.000 -0.109 0.000 0.975 172 F HN -0.137 nan 8.300 nan 0.000 0.476 173 F N 0.378 120.201 119.950 -0.212 0.000 2.146 173 F HA -0.066 4.424 4.527 -0.062 0.000 0.298 173 F C 2.397 178.090 175.800 -0.178 0.000 1.096 173 F CA 1.569 59.400 58.000 -0.280 0.000 1.275 173 F CB -0.800 38.221 39.000 0.036 0.000 1.008 173 F HN -0.109 nan 8.300 nan 0.000 0.480 174 K N 0.625 121.110 120.400 0.142 0.000 2.155 174 K HA -0.057 4.226 4.320 -0.060 0.000 0.203 174 K C 2.008 178.610 176.600 0.003 0.000 1.052 174 K CA 1.072 57.414 56.287 0.091 0.000 0.948 174 K CB -0.108 32.473 32.500 0.135 0.000 0.728 174 K HN 0.048 nan 8.250 nan 0.000 0.448 175 R N -0.338 120.134 120.500 -0.047 0.000 2.081 175 R HA -0.017 4.287 4.340 -0.060 0.000 0.235 175 R C 2.188 178.422 176.300 -0.110 0.000 1.131 175 R CA 1.531 57.590 56.100 -0.068 0.000 0.960 175 R CB -0.326 29.932 30.300 -0.070 0.000 0.856 175 R HN 0.150 nan 8.270 nan 0.000 0.436 176 L N -0.793 120.300 121.223 -0.216 0.000 2.179 176 L HA -0.043 4.261 4.340 -0.060 0.000 0.208 176 L C 0.510 177.311 176.870 -0.116 0.000 1.096 176 L CA 0.366 55.078 54.840 -0.213 0.000 0.779 176 L CB 0.331 42.154 42.059 -0.394 0.000 0.922 176 L HN 0.211 nan 8.230 nan 0.000 0.443 177 c N 0.409 118.967 118.600 -0.070 0.000 3.188 177 c HA 0.261 4.795 4.570 -0.060 0.000 0.230 177 c C -1.107 172.999 174.090 0.028 0.000 1.239 177 c CA -0.970 55.366 56.329 0.011 0.000 1.494 177 c CB 0.612 43.167 42.510 0.074 0.000 1.798 177 c HN 0.171 nan 8.230 nan 0.000 0.458 178 P HA -0.063 nan 4.420 nan 0.000 0.226 178 P C 0.453 177.746 177.300 -0.011 0.000 1.153 178 P CA 1.451 64.552 63.100 0.002 0.000 0.777 178 P CB 0.349 32.046 31.700 -0.004 0.000 0.794 179 D N -0.306 120.098 120.400 0.007 0.000 2.336 179 D HA 0.268 4.872 4.640 -0.060 0.000 0.228 179 D C 0.611 176.917 176.300 0.011 0.000 1.120 179 D CA 0.146 54.143 54.000 -0.005 0.000 0.839 179 D CB 0.298 41.110 40.800 0.020 0.000 0.932 179 D HN 0.143 nan 8.370 nan 0.000 0.509 180 A N -0.001 122.839 122.820 0.033 0.000 2.374 180 A HA 0.562 4.846 4.320 -0.060 0.000 0.317 180 A C -0.548 177.067 177.584 0.053 0.000 1.094 180 A CA -0.644 51.452 52.037 0.098 0.000 0.765 180 A CB 0.947 20.061 19.000 0.190 0.000 1.268 180 A HN -0.056 nan 8.150 nan 0.000 0.438 181 F N 1.462 121.449 119.950 0.061 0.000 2.572 181 F HA 0.173 4.663 4.527 -0.062 0.000 0.370 181 F C 1.816 177.644 175.800 0.047 0.000 1.103 181 F CA 1.524 59.542 58.000 0.030 0.000 1.286 181 F CB 1.080 40.073 39.000 -0.011 0.000 1.105 181 F HN 0.657 nan 8.300 nan 0.000 0.583 182 S N 2.130 117.989 115.700 0.264 0.000 2.524 182 S HA 0.195 4.629 4.470 -0.060 0.000 0.222 182 S C -0.476 174.324 174.600 0.332 0.000 1.040 182 S CA -0.030 58.323 58.200 0.255 0.000 0.915 182 S CB -0.064 63.329 63.200 0.323 0.000 0.831 182 S HN 0.629 nan 8.310 nan 0.000 0.492 183 Y N -2.230 118.168 120.300 0.163 0.000 2.638 183 Y HA 0.712 5.226 4.550 -0.060 0.000 0.335 183 Y C 0.473 176.464 175.900 0.152 0.000 1.155 183 Y CA -1.514 56.666 58.100 0.133 0.000 1.046 183 Y CB 0.767 39.312 38.460 0.142 0.000 1.303 183 Y HN -0.253 nan 8.280 nan 0.000 0.460 184 V N 1.269 121.178 119.914 -0.009 0.000 2.490 184 V HA -0.182 3.902 4.120 -0.060 0.000 0.250 184 V C 1.273 177.220 176.094 -0.245 0.000 1.061 184 V CA 1.761 63.993 62.300 -0.113 0.000 1.064 184 V CB -0.538 31.264 31.823 -0.036 0.000 0.670 184 V HN 0.712 nan 8.190 nan 0.000 0.461 185 L N -0.332 120.558 121.223 -0.556 0.000 2.685 185 L HA 0.304 4.608 4.340 -0.060 0.000 0.233 185 L C 0.510 176.995 176.870 -0.642 0.000 1.173 185 L CA -0.149 54.415 54.840 -0.461 0.000 0.961 185 L CB -1.061 40.923 42.059 -0.126 0.000 1.217 185 L HN 0.215 nan 8.230 nan 0.000 0.478 186 D N 1.113 121.006 120.400 -0.845 0.000 2.419 186 D HA -0.084 4.520 4.640 -0.060 0.000 0.236 186 D C 0.605 176.823 176.300 -0.137 0.000 1.165 186 D CA 0.184 53.964 54.000 -0.367 0.000 0.882 186 D CB 0.851 41.547 40.800 -0.173 0.000 1.201 186 D HN 0.015 nan 8.370 nan 0.000 0.443 187 K N 2.833 123.186 120.400 -0.079 0.000 2.491 187 K HA 0.045 4.328 4.320 -0.060 0.000 0.279 187 K C -2.270 174.226 176.600 -0.174 0.000 1.026 187 K CA -0.927 55.318 56.287 -0.070 0.000 1.070 187 K CB 0.292 32.766 32.500 -0.044 0.000 0.887 187 K HN 0.114 nan 8.250 nan 0.000 0.481 188 P HA -0.030 nan 4.420 nan 0.000 0.266 188 P C -0.302 176.797 177.300 -0.335 0.000 1.195 188 P CA 0.018 62.996 63.100 -0.203 0.000 0.768 188 P CB 0.764 32.534 31.700 0.117 0.000 0.838 189 T N -2.233 111.923 114.554 -0.663 0.000 3.174 189 T HA 0.126 4.440 4.350 -0.060 0.000 0.269 189 T C 0.389 175.039 174.700 -0.083 0.000 1.017 189 T CA -0.325 61.571 62.100 -0.341 0.000 0.899 189 T CB -0.873 67.757 68.868 -0.397 0.000 1.077 189 T HN 0.179 nan 8.240 nan 0.000 0.552 190 T N 2.646 117.247 114.554 0.078 0.000 2.916 190 T HA 0.383 4.696 4.350 -0.060 0.000 0.303 190 T C 0.129 174.905 174.700 0.127 0.000 1.025 190 T CA -0.242 61.986 62.100 0.213 0.000 1.142 190 T CB 1.055 70.114 68.868 0.319 0.000 0.947 190 T HN 0.169 nan 8.240 nan 0.000 0.544 191 V N 3.687 123.658 119.914 0.094 0.000 2.435 191 V HA 0.336 4.419 4.120 -0.060 0.000 0.290 191 V C 0.526 176.617 176.094 -0.006 0.000 1.030 191 V CA -0.777 61.537 62.300 0.024 0.000 0.881 191 V CB 1.813 33.619 31.823 -0.028 0.000 0.983 191 V HN 0.961 nan 8.190 nan 0.000 0.445 192 T N 4.081 118.596 114.554 -0.065 0.000 2.744 192 T HA 0.395 4.709 4.350 -0.060 0.000 0.291 192 T C -0.204 174.392 174.700 -0.172 0.000 0.957 192 T CA -0.170 61.788 62.100 -0.237 0.000 1.002 192 T CB 0.503 69.239 68.868 -0.220 0.000 0.919 192 T HN 0.731 nan 8.240 nan 0.000 0.468 193 c N 4.968 123.460 118.600 -0.179 0.000 2.470 193 c HA 0.594 5.128 4.570 -0.060 0.000 0.341 193 c C -2.182 171.842 174.090 -0.109 0.000 1.190 193 c CA -1.879 54.390 56.329 -0.100 0.000 1.904 193 c CB 1.325 43.830 42.510 -0.008 0.000 2.354 193 c HN 0.599 nan 8.230 nan 0.000 0.509 194 P HA 0.135 nan 4.420 nan 0.000 0.266 194 P C 0.058 177.328 177.300 -0.050 0.000 1.193 194 P CA 0.618 63.674 63.100 -0.074 0.000 0.770 194 P CB 0.272 31.925 31.700 -0.079 0.000 0.836 195 G N 1.357 110.139 108.800 -0.030 0.000 2.414 195 G HA2 0.188 4.112 3.960 -0.060 0.000 0.236 195 G HA3 0.188 4.112 3.960 -0.060 0.000 0.236 195 G C 0.142 175.042 174.900 0.000 0.000 1.293 195 G CA 0.010 45.113 45.100 0.006 0.000 0.869 195 G HN 0.566 nan 8.290 nan 0.000 0.556 196 S N -0.679 115.043 115.700 0.036 0.000 3.672 196 S HA -0.212 4.222 4.470 -0.060 0.000 0.319 196 S C 0.933 175.495 174.600 -0.063 0.000 1.151 196 S CA 0.827 59.036 58.200 0.015 0.000 0.911 196 S CB -1.726 61.474 63.200 -0.001 0.000 0.939 196 S HN 1.224 nan 8.310 nan 0.000 0.524 197 S N 1.202 116.834 115.700 -0.113 0.000 2.589 197 S HA 0.431 4.865 4.470 -0.060 0.000 0.265 197 S C 0.303 174.575 174.600 -0.546 0.000 1.342 197 S CA -0.289 57.688 58.200 -0.372 0.000 1.005 197 S CB 0.357 63.238 63.200 -0.531 0.000 0.909 197 S HN 0.478 nan 8.310 nan 0.000 0.555 198 N N 0.729 119.003 118.700 -0.710 0.000 2.459 198 N HA 0.547 5.251 4.740 -0.060 0.000 0.288 198 N C -1.565 173.285 175.510 -1.100 0.000 1.186 198 N CA -0.211 52.420 53.050 -0.698 0.000 0.917 198 N CB 1.015 39.286 38.487 -0.360 0.000 1.219 198 N HN 0.596 nan 8.380 nan 0.000 0.525 199 Y N -0.733 119.221 120.300 -0.576 0.000 2.615 199 Y HA 0.474 4.996 4.550 -0.046 0.000 0.341 199 Y C -0.049 175.664 175.900 -0.311 0.000 1.089 199 Y CA -0.975 56.824 58.100 -0.501 0.000 1.049 199 Y CB 1.980 39.990 38.460 -0.750 0.000 1.296 199 Y HN 0.245 nan 8.280 nan 0.000 0.470 200 R N 1.073 121.603 120.500 0.049 0.000 2.575 200 R HA 0.784 5.088 4.340 -0.060 0.000 0.293 200 R C -2.280 174.075 176.300 0.093 0.000 0.983 200 R CA -0.669 55.446 56.100 0.025 0.000 0.887 200 R CB 1.621 31.912 30.300 -0.015 0.000 1.184 200 R HN 0.568 nan 8.270 nan 0.000 0.445 201 V N 3.769 123.656 119.914 -0.044 0.000 2.347 201 V HA 0.357 4.441 4.120 -0.060 0.000 0.280 201 V C -0.318 175.564 176.094 -0.353 0.000 1.021 201 V CA -0.416 61.761 62.300 -0.206 0.000 0.847 201 V CB 1.691 33.287 31.823 -0.378 0.000 0.990 201 V HN 0.793 nan 8.190 nan 0.000 0.444 202 T N 5.956 120.345 114.554 -0.276 0.000 2.770 202 T HA 0.596 4.910 4.350 -0.060 0.000 0.283 202 T C -0.503 174.045 174.700 -0.252 0.000 0.988 202 T CA -0.180 61.773 62.100 -0.246 0.000 0.957 202 T CB 0.539 69.367 68.868 -0.066 0.000 0.930 202 T HN 0.250 nan 8.240 nan 0.000 0.443 203 F N 1.087 121.059 119.950 0.036 0.000 2.396 203 F HA 0.335 4.830 4.527 -0.052 0.000 0.343 203 F C 1.234 177.038 175.800 0.007 0.000 1.104 203 F CA -1.393 56.624 58.000 0.028 0.000 1.161 203 F CB 0.023 39.030 39.000 0.012 0.000 1.146 203 F HN 0.670 nan 8.300 nan 0.000 0.522 204 c N 3.358 122.091 118.600 0.221 0.000 3.896 204 c HA -0.124 4.410 4.570 -0.060 0.000 0.300 204 c C -1.965 172.180 174.090 0.092 0.000 1.322 204 c CA -1.501 54.908 56.329 0.133 0.000 2.130 204 c CB -2.837 39.699 42.510 0.042 0.000 1.363 204 c HN 0.496 nan 8.230 nan 0.000 0.642 205 P HA 0.174 nan 4.420 nan 0.000 0.269 205 P C 0.291 177.625 177.300 0.058 0.000 1.215 205 P CA 0.774 63.913 63.100 0.065 0.000 0.780 205 P CB 0.436 32.179 31.700 0.072 0.000 0.898 206 T N 1.652 116.229 114.554 0.040 0.000 2.888 206 T HA 0.313 4.627 4.350 -0.060 0.000 0.301 206 T C 0.868 175.591 174.700 0.038 0.000 1.001 206 T CA -0.027 62.093 62.100 0.034 0.000 1.147 206 T CB 0.244 69.126 68.868 0.022 0.000 0.931 206 T HN 0.513 nan 8.240 nan 0.000 0.541 207 A N 0.000 122.844 122.820 0.040 0.000 2.254 207 A HA 0.000 4.284 4.320 -0.060 0.000 0.244 207 A CA 0.000 52.060 52.037 0.039 0.000 0.836 207 A CB 0.000 19.023 19.000 0.039 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486