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 1te5_1_A DATA FIRST_RESID 3 DATA SEQUENCE CELLGMSANV PTDIVFSFTG LMQRGGGTGP HRDGWGIAFY EGRGVRLFQD DATA SEQUENCE PLASVDSEVA RLVQRFPIKS ETVIGHIRQA NVGKVGLSNT HPFIRELGGR DATA SEQUENCE YWTFAHNGQL ADFQPKPGFY RPVGETDSEA AFCDLLNRVR RAFPEPVPVE DATA SEQUENCE VLLPVLISAC DEYRKKGVFN ALISDGDWLF TFCSSKLAYI TRRAPFGPAR DATA SEQUENCE LKDADLTVDF HAETTPDDVV TVIATEPLTD NENWTLQQSG EWVLWWGGEV DATA SEQUENCE LAK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.996 174.990 0.009 0.000 1.270 3 C CA 0.000 58.996 59.018 -0.036 0.000 1.963 3 C CB 0.000 27.713 27.740 -0.044 0.000 2.134 4 E N 0.673 120.873 120.200 -0.000 0.000 2.176 4 E HA 0.283 4.633 4.350 0.000 0.000 0.194 4 E C 0.355 176.928 176.600 -0.044 0.000 0.947 4 E CA 0.059 56.480 56.400 0.036 0.000 0.960 4 E CB 0.231 29.944 29.700 0.021 0.000 1.002 4 E HN 0.510 nan 8.360 nan 0.000 0.479 5 L N 2.125 123.238 121.223 -0.183 0.000 2.397 5 L HA 0.270 4.610 4.340 0.000 0.000 0.271 5 L C -0.711 176.143 176.870 -0.026 0.000 1.148 5 L CA -0.444 54.282 54.840 -0.191 0.000 0.825 5 L CB 0.721 42.649 42.059 -0.218 0.000 1.117 5 L HN 0.146 nan 8.230 nan 0.000 0.456 6 L N 2.753 123.994 121.223 0.030 0.000 2.596 6 L HA 0.722 5.062 4.340 0.000 0.000 0.265 6 L C -0.459 176.478 176.870 0.111 0.000 0.962 6 L CA 0.154 55.053 54.840 0.099 0.000 0.891 6 L CB 1.584 43.745 42.059 0.170 0.000 1.248 6 L HN 0.527 nan 8.230 nan 0.000 0.410 7 G N 4.105 112.949 108.800 0.073 0.000 2.630 7 G HA2 0.791 4.751 3.960 0.000 0.000 0.296 7 G HA3 0.791 4.751 3.960 0.000 0.000 0.296 7 G C -1.651 173.256 174.900 0.013 0.000 1.285 7 G CA -0.674 44.459 45.100 0.055 0.000 0.958 7 G HN 0.675 nan 8.290 nan 0.000 0.479 8 M N 0.829 120.435 119.600 0.010 0.000 2.325 8 M HA 0.540 5.020 4.480 0.000 0.000 0.285 8 M C -1.821 174.462 176.300 -0.028 0.000 1.119 8 M CA -0.606 54.672 55.300 -0.037 0.000 0.959 8 M CB 2.143 34.792 32.600 0.081 0.000 1.737 8 M HN 0.636 nan 8.290 nan 0.000 0.486 9 S N 3.298 118.934 115.700 -0.106 0.000 2.647 9 S HA 0.944 5.414 4.470 0.000 0.000 0.300 9 S C -1.276 173.331 174.600 0.011 0.000 1.129 9 S CA -0.178 58.019 58.200 -0.005 0.000 1.029 9 S CB 1.427 64.644 63.200 0.029 0.000 1.007 9 S HN 0.897 nan 8.310 nan 0.000 0.484 10 A N 3.597 126.467 122.820 0.083 0.000 2.485 10 A HA 0.682 5.002 4.320 0.000 0.000 0.292 10 A C 0.218 177.883 177.584 0.135 0.000 1.147 10 A CA -0.815 51.276 52.037 0.089 0.000 0.750 10 A CB 1.010 20.063 19.000 0.088 0.000 1.331 10 A HN 0.869 nan 8.150 nan 0.000 0.419 11 N N -0.697 118.077 118.700 0.124 0.000 2.230 11 N HA 0.200 4.941 4.740 0.000 0.000 0.202 11 N C -0.314 175.260 175.510 0.107 0.000 1.119 11 N CA 0.703 53.824 53.050 0.118 0.000 0.851 11 N CB 0.285 38.828 38.487 0.092 0.000 0.990 11 N HN 1.009 nan 8.380 nan 0.000 0.497 12 V N -4.809 115.174 119.914 0.115 0.000 3.120 12 V HA 0.643 4.763 4.120 0.000 0.000 0.303 12 V C -3.210 172.955 176.094 0.119 0.000 1.238 12 V CA -2.406 59.959 62.300 0.107 0.000 1.008 12 V CB 1.847 33.729 31.823 0.098 0.000 1.064 12 V HN -0.291 nan 8.190 nan 0.000 0.434 13 P HA 0.284 nan 4.420 nan 0.000 0.269 13 P C -0.087 177.277 177.300 0.107 0.000 1.252 13 P CA 0.579 63.753 63.100 0.123 0.000 0.780 13 P CB 0.231 32.004 31.700 0.122 0.000 0.829 14 T N 0.348 114.966 114.554 0.106 0.000 2.918 14 T HA 0.342 4.692 4.350 0.000 0.000 0.286 14 T C -0.168 174.540 174.700 0.012 0.000 1.026 14 T CA -0.970 61.184 62.100 0.091 0.000 1.031 14 T CB 0.877 69.832 68.868 0.145 0.000 1.046 14 T HN 0.063 nan 8.240 nan 0.000 0.479 15 D N 1.839 122.197 120.400 -0.070 0.000 2.382 15 D HA 0.340 4.980 4.640 0.000 0.000 0.245 15 D C -0.123 175.938 176.300 -0.398 0.000 1.120 15 D CA 0.253 54.102 54.000 -0.252 0.000 0.890 15 D CB 0.858 41.384 40.800 -0.456 0.000 1.201 15 D HN 0.555 nan 8.370 nan 0.000 0.433 16 I N 1.781 122.094 120.570 -0.430 0.000 2.560 16 I HA 0.065 4.235 4.170 0.000 0.000 0.283 16 I C -0.285 175.559 176.117 -0.456 0.000 1.115 16 I CA -0.997 59.926 61.300 -0.629 0.000 1.066 16 I CB 1.944 39.676 38.000 -0.446 0.000 1.221 16 I HN 0.040 nan 8.210 nan 0.000 0.450 17 V N 2.750 122.349 119.914 -0.525 0.000 2.350 17 V HA 0.556 4.676 4.120 0.000 0.000 0.276 17 V C -0.745 175.125 176.094 -0.374 0.000 1.028 17 V CA -0.236 61.885 62.300 -0.298 0.000 0.860 17 V CB 0.902 32.608 31.823 -0.197 0.000 0.990 17 V HN 0.396 nan 8.190 nan 0.000 0.453 18 F N 3.079 122.875 119.950 -0.257 0.000 2.408 18 F HA 0.635 5.163 4.527 0.002 0.000 0.344 18 F C 0.945 176.597 175.800 -0.245 0.000 1.112 18 F CA 0.077 57.901 58.000 -0.294 0.000 1.096 18 F CB 1.990 40.830 39.000 -0.267 0.000 1.129 18 F HN 0.571 nan 8.300 nan 0.000 0.486 19 S N 4.447 120.045 115.700 -0.170 0.000 2.718 19 S HA 0.415 4.885 4.470 0.000 0.000 0.294 19 S C -0.834 173.649 174.600 -0.195 0.000 1.157 19 S CA -0.533 57.596 58.200 -0.118 0.000 1.121 19 S CB 0.023 63.153 63.200 -0.117 0.000 1.015 19 S HN 0.325 nan 8.310 nan 0.000 0.479 20 F N 2.309 122.176 119.950 -0.139 0.000 2.445 20 F HA 0.200 4.727 4.527 0.001 0.000 0.359 20 F C 1.457 177.181 175.800 -0.125 0.000 1.101 20 F CA -0.149 57.748 58.000 -0.173 0.000 1.177 20 F CB 0.585 39.411 39.000 -0.289 0.000 1.110 20 F HN 0.264 nan 8.300 nan 0.000 0.522 21 T N 3.687 118.256 114.554 0.025 0.000 2.853 21 T HA 0.208 4.558 4.350 0.000 0.000 0.298 21 T C 0.788 175.505 174.700 0.029 0.000 0.978 21 T CA -0.241 61.863 62.100 0.007 0.000 1.152 21 T CB 0.453 69.311 68.868 -0.018 0.000 0.914 21 T HN 0.828 nan 8.240 nan 0.000 0.539 22 G N 3.028 111.836 108.800 0.014 0.000 2.559 22 G HA2 0.287 4.248 3.960 0.000 0.000 0.235 22 G HA3 0.287 4.248 3.960 0.000 0.000 0.235 22 G C 0.198 175.100 174.900 0.003 0.000 1.266 22 G CA -0.746 44.358 45.100 0.006 0.000 0.847 22 G HN 0.775 nan 8.290 nan 0.000 0.583 23 L N 0.843 122.065 121.223 -0.002 0.000 2.516 23 L HA 0.262 4.602 4.340 0.000 0.000 0.288 23 L C 0.879 177.753 176.870 0.006 0.000 1.246 23 L CA 0.666 55.506 54.840 -0.000 0.000 0.844 23 L CB 0.116 42.177 42.059 0.003 0.000 1.106 23 L HN 0.741 nan 8.230 nan 0.000 0.509 24 M N 0.360 119.967 119.600 0.011 0.000 2.643 24 M HA 0.367 4.848 4.480 0.000 0.000 0.276 24 M C -1.699 174.614 176.300 0.022 0.000 1.200 24 M CA -1.033 54.275 55.300 0.014 0.000 0.863 24 M CB 1.945 34.549 32.600 0.007 0.000 1.711 24 M HN 0.259 nan 8.290 nan 0.000 0.492 25 Q N 3.225 123.038 119.800 0.020 0.000 2.307 25 Q HA 0.369 4.709 4.340 0.000 0.000 0.261 25 Q C -0.596 175.416 176.000 0.020 0.000 1.051 25 Q CA 0.213 56.030 55.803 0.024 0.000 0.911 25 Q CB 0.743 29.492 28.738 0.018 0.000 1.227 25 Q HN 0.822 nan 8.270 nan 0.000 0.418 26 R N -0.265 120.250 120.500 0.026 0.000 3.236 26 R HA 0.716 5.056 4.340 0.000 0.000 0.234 26 R C 0.929 177.241 176.300 0.021 0.000 1.541 26 R CA -0.576 55.536 56.100 0.020 0.000 1.038 26 R CB -0.107 30.205 30.300 0.020 0.000 1.587 26 R HN 0.369 nan 8.270 nan 0.000 0.515 27 G N -1.221 107.589 108.800 0.017 0.000 2.777 27 G HA2 0.389 4.350 3.960 0.000 0.000 0.211 27 G HA3 0.389 4.350 3.960 0.000 0.000 0.211 27 G C 0.226 175.139 174.900 0.021 0.000 1.149 27 G CA 0.140 45.249 45.100 0.015 0.000 0.785 27 G HN 0.892 nan 8.290 nan 0.000 0.536 28 G N -2.112 106.707 108.800 0.031 0.000 2.177 28 G HA2 0.539 4.499 3.960 0.000 0.000 0.202 28 G HA3 0.539 4.499 3.960 0.000 0.000 0.202 28 G C 0.110 175.042 174.900 0.052 0.000 1.581 28 G CA 0.322 45.449 45.100 0.044 0.000 0.983 28 G HN 1.344 nan 8.290 nan 0.000 0.689 29 G N 0.283 109.137 108.800 0.090 0.000 2.535 29 G HA2 0.326 4.286 3.960 0.000 0.000 0.095 29 G HA3 0.326 4.286 3.960 0.000 0.000 0.095 29 G C 0.138 175.078 174.900 0.067 0.000 2.409 29 G CA 0.824 45.970 45.100 0.076 0.000 1.254 29 G HN 1.527 nan 8.290 nan 0.000 0.367 30 T N 2.181 116.739 114.554 0.008 0.000 3.390 30 T HA 0.609 4.959 4.350 0.000 0.000 0.351 30 T C 0.951 175.652 174.700 0.002 0.000 1.759 30 T CA 0.564 62.610 62.100 -0.090 0.000 1.561 30 T CB 0.725 69.543 68.868 -0.083 0.000 1.011 30 T HN 0.824 nan 8.240 nan 0.000 0.689 31 G N 3.068 111.940 108.800 0.120 0.000 3.056 31 G HA2 0.152 4.112 3.960 0.000 0.000 0.175 31 G HA3 0.152 4.112 3.960 0.000 0.000 0.175 31 G C -0.847 174.127 174.900 0.123 0.000 1.894 31 G CA -0.232 44.941 45.100 0.122 0.000 0.910 31 G HN 0.337 nan 8.290 nan 0.000 0.462 32 P HA -0.017 nan 4.420 nan 0.000 0.223 32 P C 0.190 177.585 177.300 0.157 0.000 1.151 32 P CA 1.116 64.284 63.100 0.113 0.000 0.787 32 P CB -0.103 31.645 31.700 0.081 0.000 0.788 33 H N -0.282 118.798 119.070 0.017 0.000 2.713 33 H HA 0.678 5.234 4.556 -0.000 0.000 0.340 33 H C -0.685 174.661 175.328 0.030 0.000 1.271 33 H CA -1.202 54.859 56.048 0.022 0.000 1.306 33 H CB 1.550 31.325 29.762 0.021 0.000 1.839 33 H HN -0.182 nan 8.280 nan 0.000 0.627 34 R N 1.051 121.350 120.500 -0.336 0.000 2.621 34 R HA 0.217 4.557 4.340 0.000 0.000 0.284 34 R C -1.479 174.714 176.300 -0.179 0.000 0.998 34 R CA -0.705 55.208 56.100 -0.311 0.000 0.895 34 R CB 1.623 31.864 30.300 -0.098 0.000 1.195 34 R HN 0.644 nan 8.270 nan 0.000 0.450 35 D N 1.783 122.100 120.400 -0.139 0.000 2.372 35 D HA 0.171 4.811 4.640 0.000 0.000 0.243 35 D C 0.270 176.634 176.300 0.106 0.000 1.121 35 D CA 0.480 54.486 54.000 0.010 0.000 0.898 35 D CB 1.301 42.115 40.800 0.024 0.000 1.202 35 D HN 0.690 nan 8.370 nan 0.000 0.428 36 G N 1.790 110.625 108.800 0.059 0.000 2.474 36 G HA2 0.248 4.208 3.960 0.000 0.000 0.233 36 G HA3 0.248 4.208 3.960 0.000 0.000 0.233 36 G C -0.260 174.694 174.900 0.090 0.000 1.278 36 G CA -0.394 44.715 45.100 0.014 0.000 0.861 36 G HN 0.490 nan 8.290 nan 0.000 0.567 37 W N 0.176 121.424 121.300 -0.086 0.000 3.047 37 W HA 0.741 5.402 4.660 0.001 0.000 0.341 37 W C -0.348 176.147 176.519 -0.041 0.000 1.225 37 W CA -1.307 56.022 57.345 -0.028 0.000 1.150 37 W CB 1.388 30.899 29.460 0.085 0.000 1.470 37 W HN 1.165 nan 8.180 nan 0.000 0.578 38 G N 0.984 109.884 108.800 0.167 0.000 2.768 38 G HA2 0.625 4.585 3.960 0.000 0.000 0.297 38 G HA3 0.625 4.585 3.960 0.000 0.000 0.297 38 G C -2.432 172.571 174.900 0.172 0.000 1.430 38 G CA -0.910 44.169 45.100 -0.036 0.000 1.030 38 G HN 0.475 nan 8.290 nan 0.000 0.553 39 I N 1.497 122.166 120.570 0.165 0.000 2.529 39 I HA 0.588 4.758 4.170 0.000 0.000 0.284 39 I C 0.126 176.358 176.117 0.192 0.000 1.088 39 I CA -0.788 60.611 61.300 0.165 0.000 1.062 39 I CB 2.106 40.122 38.000 0.026 0.000 1.218 39 I HN 0.692 nan 8.210 nan 0.000 0.442 40 A N 6.790 129.683 122.820 0.123 0.000 2.350 40 A HA 0.983 5.303 4.320 0.000 0.000 0.324 40 A C -0.980 176.678 177.584 0.123 0.000 1.118 40 A CA -0.392 51.628 52.037 -0.029 0.000 0.783 40 A CB 1.037 19.950 19.000 -0.145 0.000 1.236 40 A HN 0.663 nan 8.150 nan 0.000 0.457 41 F N -0.699 119.152 119.950 -0.165 0.000 2.686 41 F HA 0.793 5.321 4.527 0.002 0.000 0.311 41 F C -1.701 173.965 175.800 -0.224 0.000 1.128 41 F CA -1.389 56.580 58.000 -0.053 0.000 0.946 41 F CB 0.950 40.015 39.000 0.108 0.000 1.336 41 F HN 0.443 nan 8.300 nan 0.000 0.457 42 Y N 0.274 120.700 120.300 0.210 0.000 2.420 42 Y HA 0.546 5.097 4.550 0.001 0.000 0.334 42 Y C -0.207 175.809 175.900 0.194 0.000 1.094 42 Y CA -0.901 57.258 58.100 0.098 0.000 1.126 42 Y CB 1.905 40.403 38.460 0.063 0.000 1.217 42 Y HN 0.730 nan 8.280 nan 0.000 0.462 43 E N 1.551 121.910 120.200 0.266 0.000 3.374 43 E HA 0.451 4.801 4.350 0.000 0.000 0.223 43 E C 0.246 176.965 176.600 0.198 0.000 1.210 43 E CA 0.199 56.744 56.400 0.242 0.000 0.987 43 E CB -0.020 29.802 29.700 0.204 0.000 1.322 43 E HN 0.915 nan 8.360 nan 0.000 0.404 44 G N 2.036 110.959 108.800 0.204 0.000 2.603 44 G HA2 -0.340 3.620 3.960 0.000 0.000 0.245 44 G HA3 -0.340 3.620 3.960 0.000 0.000 0.245 44 G C 0.601 175.609 174.900 0.179 0.000 1.195 44 G CA 0.008 45.205 45.100 0.160 0.000 0.953 44 G HN 0.447 nan 8.290 nan 0.000 0.566 45 R N 1.178 121.777 120.500 0.165 0.000 2.254 45 R HA 0.306 4.646 4.340 0.000 0.000 0.195 45 R C 1.702 178.196 176.300 0.324 0.000 0.957 45 R CA 0.590 56.804 56.100 0.189 0.000 1.024 45 R CB -0.009 30.355 30.300 0.107 0.000 0.952 45 R HN 0.720 nan 8.270 nan 0.000 0.484 46 G N 0.550 109.502 108.800 0.253 0.000 2.527 46 G HA2 0.308 4.268 3.960 0.000 0.000 0.248 46 G HA3 0.308 4.268 3.960 0.000 0.000 0.248 46 G C -0.967 173.950 174.900 0.029 0.000 1.231 46 G CA -0.257 44.959 45.100 0.193 0.000 0.838 46 G HN 0.015 nan 8.290 nan 0.000 0.570 47 V N 1.972 121.734 119.914 -0.254 0.000 2.789 47 V HA 0.715 4.835 4.120 0.000 0.000 0.311 47 V C -0.457 175.224 176.094 -0.688 0.000 1.073 47 V CA -1.145 60.774 62.300 -0.635 0.000 0.921 47 V CB 1.844 33.178 31.823 -0.815 0.000 1.009 47 V HN 0.837 nan 8.190 nan 0.000 0.426 48 R N 4.737 124.683 120.500 -0.924 0.000 2.460 48 R HA 0.707 5.047 4.340 0.000 0.000 0.303 48 R C -1.553 174.163 176.300 -0.973 0.000 0.968 48 R CA -0.767 54.703 56.100 -1.049 0.000 0.889 48 R CB 2.001 31.459 30.300 -1.404 0.000 1.123 48 R HN 0.570 nan 8.270 nan 0.000 0.455 49 L N 3.580 124.241 121.223 -0.936 0.000 2.409 49 L HA 0.534 4.874 4.340 0.000 0.000 0.272 49 L C -1.775 174.615 176.870 -0.800 0.000 0.980 49 L CA -0.318 54.122 54.840 -0.667 0.000 0.826 49 L CB 1.310 43.094 42.059 -0.458 0.000 1.268 49 L HN 0.477 nan 8.230 nan 0.000 0.407 50 F N 4.400 124.231 119.950 -0.198 0.000 2.507 50 F HA 0.680 5.208 4.527 0.001 0.000 0.328 50 F C -0.049 175.479 175.800 -0.454 0.000 1.136 50 F CA -0.374 57.517 58.000 -0.182 0.000 0.930 50 F CB 1.790 40.834 39.000 0.074 0.000 1.166 50 F HN 0.591 nan 8.300 nan 0.000 0.436 51 Q N 1.277 120.744 119.800 -0.554 0.000 2.534 51 Q HA 0.745 5.085 4.340 0.000 0.000 0.290 51 Q C -2.294 173.120 176.000 -0.977 0.000 0.991 51 Q CA -1.036 54.184 55.803 -0.971 0.000 0.783 51 Q CB 3.360 31.768 28.738 -0.550 0.000 1.470 51 Q HN 0.501 nan 8.270 nan 0.000 0.406 52 D N 1.022 120.755 120.400 -1.112 0.000 2.878 52 D HA 0.405 5.045 4.640 0.000 0.000 0.211 52 D C -2.754 173.281 176.300 -0.442 0.000 1.271 52 D CA -0.882 52.728 54.000 -0.651 0.000 0.845 52 D CB 2.629 43.115 40.800 -0.523 0.000 1.679 52 D HN 0.320 nan 8.370 nan 0.000 0.536 53 P HA 0.200 nan 4.420 nan 0.000 0.307 53 P C -0.064 177.207 177.300 -0.049 0.000 1.306 53 P CA -0.764 62.265 63.100 -0.118 0.000 0.742 53 P CB 0.616 32.275 31.700 -0.067 0.000 1.349 54 L N -0.327 120.897 121.223 0.001 0.000 2.615 54 L HA 0.225 4.565 4.340 0.000 0.000 0.284 54 L C -0.175 176.725 176.870 0.050 0.000 1.237 54 L CA 0.626 55.496 54.840 0.051 0.000 0.905 54 L CB -1.221 40.885 42.059 0.079 0.000 1.149 54 L HN 0.492 nan 8.230 nan 0.000 0.499 55 A N 3.559 126.419 122.820 0.066 0.000 2.422 55 A HA 0.635 4.955 4.320 0.000 0.000 0.302 55 A C 0.323 177.952 177.584 0.074 0.000 1.041 55 A CA -0.283 51.788 52.037 0.057 0.000 0.708 55 A CB 1.504 20.532 19.000 0.047 0.000 1.257 55 A HN 0.704 nan 8.150 nan 0.000 0.414 56 S N 0.341 116.083 115.700 0.069 0.000 2.557 56 S HA 0.337 4.807 4.470 0.000 0.000 0.223 56 S C 0.204 174.833 174.600 0.048 0.000 0.969 56 S CA 0.116 58.362 58.200 0.078 0.000 0.927 56 S CB -0.061 63.182 63.200 0.073 0.000 0.806 56 S HN 0.575 nan 8.310 nan 0.000 0.489 57 V N 1.016 120.950 119.914 0.033 0.000 3.159 57 V HA 0.338 4.458 4.120 0.000 0.000 0.308 57 V C -1.263 174.836 176.094 0.008 0.000 1.190 57 V CA -1.077 61.235 62.300 0.020 0.000 1.037 57 V CB 2.211 34.045 31.823 0.019 0.000 1.060 57 V HN 0.035 nan 8.190 nan 0.000 0.437 58 D N 2.490 122.889 120.400 -0.001 0.000 2.453 58 D HA 0.238 4.878 4.640 0.000 0.000 0.223 58 D C 0.409 176.705 176.300 -0.007 0.000 1.183 58 D CA 0.189 54.178 54.000 -0.019 0.000 0.933 58 D CB 0.969 41.756 40.800 -0.022 0.000 1.038 58 D HN 0.675 nan 8.370 nan 0.000 0.513 59 S N 1.847 117.550 115.700 0.006 0.000 2.587 59 S HA -0.015 4.456 4.470 0.000 0.000 0.260 59 S C 1.307 175.926 174.600 0.032 0.000 1.353 59 S CA -0.436 57.780 58.200 0.027 0.000 0.995 59 S CB 1.696 64.925 63.200 0.050 0.000 0.912 59 S HN 0.321 nan 8.310 nan 0.000 0.568 60 E N -0.007 120.218 120.200 0.042 0.000 2.152 60 E HA -0.065 4.285 4.350 0.000 0.000 0.192 60 E C 1.745 178.395 176.600 0.083 0.000 0.983 60 E CA 1.052 57.482 56.400 0.050 0.000 0.818 60 E CB -0.485 29.242 29.700 0.045 0.000 0.758 60 E HN 0.534 nan 8.360 nan 0.000 0.467 61 V N -0.040 119.944 119.914 0.117 0.000 2.515 61 V HA -0.131 3.989 4.120 0.000 0.000 0.250 61 V C 1.962 178.244 176.094 0.313 0.000 1.058 61 V CA 1.925 64.350 62.300 0.209 0.000 1.064 61 V CB -0.340 31.571 31.823 0.146 0.000 0.675 61 V HN 0.387 nan 8.190 nan 0.000 0.461 62 A N -0.275 122.680 122.820 0.224 0.000 2.014 62 A HA -0.102 4.218 4.320 0.000 0.000 0.218 62 A C 2.323 179.815 177.584 -0.154 0.000 1.163 62 A CA 1.465 53.442 52.037 -0.099 0.000 0.652 62 A CB -0.442 18.417 19.000 -0.234 0.000 0.808 62 A HN 0.575 nan 8.150 nan 0.000 0.449 63 R N -0.945 119.535 120.500 -0.033 0.000 2.127 63 R HA 0.132 4.472 4.340 0.000 0.000 0.217 63 R C 1.805 178.100 176.300 -0.009 0.000 1.074 63 R CA 0.385 56.473 56.100 -0.020 0.000 0.991 63 R CB -0.230 30.073 30.300 0.005 0.000 0.895 63 R HN 0.348 nan 8.270 nan 0.000 0.450 64 L N 1.098 122.333 121.223 0.019 0.000 2.017 64 L HA -0.156 4.184 4.340 0.000 0.000 0.208 64 L C 2.479 179.222 176.870 -0.212 0.000 1.073 64 L CA 1.806 56.650 54.840 0.007 0.000 0.745 64 L CB -0.874 41.271 42.059 0.143 0.000 0.894 64 L HN 0.089 nan 8.230 nan 0.000 0.432 65 V N -2.356 117.352 119.914 -0.343 0.000 2.407 65 V HA -0.278 3.842 4.120 0.000 0.000 0.248 65 V C 2.275 178.255 176.094 -0.190 0.000 1.055 65 V CA 1.375 63.361 62.300 -0.523 0.000 1.049 65 V CB -1.004 30.623 31.823 -0.327 0.000 0.662 65 V HN 0.473 nan 8.190 nan 0.000 0.455 66 Q N 1.028 120.782 119.800 -0.077 0.000 2.172 66 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 66 Q C 2.460 178.462 176.000 0.004 0.000 0.964 66 Q CA 1.628 57.430 55.803 -0.002 0.000 0.855 66 Q CB -0.193 28.555 28.738 0.016 0.000 0.918 66 Q HN 0.837 nan 8.270 nan 0.000 0.444 67 R N -0.547 119.961 120.500 0.012 0.000 2.246 67 R HA 0.067 4.407 4.340 0.000 0.000 0.199 67 R C 0.333 176.670 176.300 0.061 0.000 0.984 67 R CA -0.028 56.091 56.100 0.033 0.000 1.015 67 R CB -0.186 30.138 30.300 0.040 0.000 0.930 67 R HN -0.005 nan 8.270 nan 0.000 0.475 68 F N 3.907 123.816 119.950 -0.069 0.000 2.445 68 F HA 0.337 4.864 4.527 0.000 0.000 0.359 68 F C -2.175 173.609 175.800 -0.026 0.000 1.101 68 F CA -3.088 54.898 58.000 -0.022 0.000 1.177 68 F CB 0.991 39.975 39.000 -0.027 0.000 1.110 68 F HN -0.125 nan 8.300 nan 0.000 0.522 69 P HA 0.172 nan 4.420 nan 0.000 0.271 69 P C -0.512 176.579 177.300 -0.348 0.000 1.380 69 P CA 0.266 63.163 63.100 -0.338 0.000 0.992 69 P CB 0.051 31.566 31.700 -0.308 0.000 1.230 70 I N 3.197 123.730 120.570 -0.062 0.000 2.474 70 I HA 0.257 4.427 4.170 0.000 0.000 0.287 70 I C 0.887 176.951 176.117 -0.089 0.000 1.048 70 I CA -0.010 61.275 61.300 -0.025 0.000 1.383 70 I CB 0.755 38.558 38.000 -0.328 0.000 1.412 70 I HN 0.193 nan 8.210 nan 0.000 0.531 71 K N 5.130 125.535 120.400 0.009 0.000 2.762 71 K HA 0.338 4.659 4.320 0.000 0.000 0.272 71 K C -1.336 175.355 176.600 0.151 0.000 1.093 71 K CA -0.213 56.101 56.287 0.045 0.000 1.048 71 K CB 1.159 33.692 32.500 0.055 0.000 1.304 71 K HN 0.847 nan 8.250 nan 0.000 0.511 72 S N 1.274 117.060 115.700 0.143 0.000 2.685 72 S HA 0.405 4.875 4.470 0.000 0.000 0.282 72 S C 0.277 174.993 174.600 0.193 0.000 1.159 72 S CA -0.905 57.437 58.200 0.238 0.000 0.833 72 S CB 1.662 65.106 63.200 0.407 0.000 1.151 72 S HN 0.528 nan 8.310 nan 0.000 0.485 73 E N 0.034 120.358 120.200 0.207 0.000 2.431 73 E HA 0.191 4.541 4.350 0.000 0.000 0.200 73 E C -0.500 176.190 176.600 0.151 0.000 0.995 73 E CA 0.397 56.895 56.400 0.163 0.000 0.915 73 E CB 0.590 30.382 29.700 0.154 0.000 0.930 73 E HN 0.647 nan 8.360 nan 0.000 0.496 74 T N 1.218 115.895 114.554 0.206 0.000 2.937 74 T HA 0.409 4.760 4.350 0.000 0.000 0.297 74 T C -0.778 174.134 174.700 0.354 0.000 0.991 74 T CA -0.483 61.736 62.100 0.198 0.000 0.990 74 T CB 2.229 71.106 68.868 0.015 0.000 0.991 74 T HN -0.230 nan 8.240 nan 0.000 0.440 75 V N 4.729 124.800 119.914 0.262 0.000 2.577 75 V HA 0.597 4.718 4.120 0.000 0.000 0.303 75 V C -0.641 175.584 176.094 0.218 0.000 1.042 75 V CA -0.771 61.703 62.300 0.290 0.000 0.872 75 V CB 1.914 33.898 31.823 0.268 0.000 0.998 75 V HN 0.828 nan 8.190 nan 0.000 0.423 76 I N 3.356 124.051 120.570 0.209 0.000 2.466 76 I HA 0.820 4.990 4.170 0.000 0.000 0.289 76 I C 0.331 176.529 176.117 0.135 0.000 1.026 76 I CA -0.248 61.137 61.300 0.141 0.000 1.078 76 I CB 2.267 40.334 38.000 0.111 0.000 1.249 76 I HN 0.786 nan 8.210 nan 0.000 0.429 77 G N 3.582 112.461 108.800 0.131 0.000 2.690 77 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 77 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 77 G C -2.125 172.873 174.900 0.164 0.000 1.403 77 G CA -0.257 44.937 45.100 0.156 0.000 0.864 77 G HN 0.538 nan 8.290 nan 0.000 0.480 78 H N 0.789 119.905 119.070 0.077 0.000 3.108 78 H HA 0.475 5.032 4.556 0.000 0.000 0.329 78 H C -0.905 174.477 175.328 0.091 0.000 0.978 78 H CA -0.785 55.280 56.048 0.028 0.000 1.413 78 H CB 0.882 30.605 29.762 -0.065 0.000 1.670 78 H HN 0.297 nan 8.280 nan 0.000 0.512 79 I N 3.802 124.616 120.570 0.406 0.000 2.577 79 I HA 0.338 4.508 4.170 0.000 0.000 0.305 79 I C 0.929 177.180 176.117 0.223 0.000 0.986 79 I CA -0.606 60.886 61.300 0.320 0.000 1.189 79 I CB 0.940 39.095 38.000 0.258 0.000 1.355 79 I HN 0.702 nan 8.210 nan 0.000 0.476 80 R N 2.342 122.941 120.500 0.165 0.000 3.188 80 R HA -0.201 4.139 4.340 0.000 0.000 0.247 80 R C -0.487 175.810 176.300 -0.006 0.000 0.918 80 R CA 0.232 56.379 56.100 0.079 0.000 0.629 80 R CB -1.320 29.026 30.300 0.077 0.000 1.087 80 R HN 0.638 nan 8.270 nan 0.000 0.462 81 Q N 0.523 120.228 119.800 -0.158 0.000 2.296 81 Q HA 0.382 4.722 4.340 0.000 0.000 0.262 81 Q C 0.540 176.451 176.000 -0.148 0.000 0.981 81 Q CA 0.110 55.696 55.803 -0.362 0.000 0.905 81 Q CB 1.097 29.455 28.738 -0.634 0.000 1.186 81 Q HN 0.445 nan 8.270 nan 0.000 0.399 82 A N 3.252 126.014 122.820 -0.097 0.000 2.591 82 A HA -0.139 4.182 4.320 0.000 0.000 0.244 82 A C 0.263 177.841 177.584 -0.010 0.000 1.031 82 A CA 0.084 52.106 52.037 -0.024 0.000 0.767 82 A CB -0.102 18.895 19.000 -0.006 0.000 0.942 82 A HN 0.893 nan 8.150 nan 0.000 0.514 83 N N 1.263 119.976 118.700 0.022 0.000 2.609 83 N HA 0.021 4.761 4.740 0.000 0.000 0.190 83 N C 0.419 175.949 175.510 0.033 0.000 1.157 83 N CA 0.495 53.566 53.050 0.034 0.000 0.918 83 N CB -0.209 38.309 38.487 0.052 0.000 0.978 83 N HN 0.513 nan 8.380 nan 0.000 0.448 84 V N 0.534 120.467 119.914 0.033 0.000 2.644 84 V HA 0.268 4.389 4.120 0.000 0.000 0.305 84 V C 1.177 177.303 176.094 0.052 0.000 1.053 84 V CA 1.271 63.597 62.300 0.042 0.000 1.186 84 V CB -0.420 31.431 31.823 0.046 0.000 0.895 84 V HN 0.643 nan 8.190 nan 0.000 0.490 85 G N 6.199 115.029 108.800 0.051 0.000 2.496 85 G HA2 -0.214 3.746 3.960 0.000 0.000 0.243 85 G HA3 -0.214 3.746 3.960 0.000 0.000 0.243 85 G C -0.431 174.500 174.900 0.051 0.000 1.176 85 G CA 0.255 45.390 45.100 0.057 0.000 0.940 85 G HN 1.000 nan 8.290 nan 0.000 0.573 86 K N 0.134 120.569 120.400 0.058 0.000 2.106 86 K HA 0.704 5.024 4.320 0.000 0.000 0.246 86 K C 0.874 177.505 176.600 0.052 0.000 0.987 86 K CA -0.227 56.091 56.287 0.051 0.000 0.904 86 K CB 1.796 34.328 32.500 0.053 0.000 1.071 86 K HN 1.066 nan 8.250 nan 0.000 0.453 87 V N -1.819 118.120 119.914 0.040 0.000 3.602 87 V HA 0.871 4.991 4.120 0.000 0.000 0.285 87 V C 0.532 176.645 176.094 0.032 0.000 1.187 87 V CA -0.355 61.964 62.300 0.033 0.000 0.940 87 V CB 0.150 31.987 31.823 0.024 0.000 1.250 87 V HN 0.945 nan 8.190 nan 0.000 0.455 88 G N -1.347 107.462 108.800 0.016 0.000 2.712 88 G HA2 -0.038 3.922 3.960 0.000 0.000 0.686 88 G HA3 -0.038 3.922 3.960 0.000 0.000 0.686 88 G C -0.338 174.564 174.900 0.003 0.000 1.321 88 G CA 0.056 45.161 45.100 0.009 0.000 0.813 88 G HN 1.620 nan 8.290 nan 0.000 0.599 89 L N 1.614 122.827 121.223 -0.016 0.000 2.079 89 L HA -0.002 4.338 4.340 0.000 0.000 0.210 89 L C 3.023 179.905 176.870 0.020 0.000 1.081 89 L CA 3.344 58.161 54.840 -0.037 0.000 0.752 89 L CB -0.603 41.422 42.059 -0.055 0.000 0.896 89 L HN 1.392 nan 8.230 nan 0.000 0.433 90 S N -1.422 114.313 115.700 0.058 0.000 2.507 90 S HA -0.059 4.411 4.470 0.000 0.000 0.235 90 S C 1.321 176.058 174.600 0.228 0.000 0.988 90 S CA 0.947 59.221 58.200 0.124 0.000 0.944 90 S CB -0.607 62.640 63.200 0.078 0.000 0.762 90 S HN 0.586 nan 8.310 nan 0.000 0.526 91 N N 1.047 119.859 118.700 0.187 0.000 2.234 91 N HA 0.171 4.911 4.740 0.000 0.000 0.227 91 N C -0.845 174.818 175.510 0.256 0.000 1.151 91 N CA 0.121 53.328 53.050 0.261 0.000 0.865 91 N CB 1.076 39.662 38.487 0.165 0.000 1.066 91 N HN 0.316 nan 8.380 nan 0.000 0.515 92 T N 0.762 115.380 114.554 0.107 0.000 2.794 92 T HA 0.301 4.651 4.350 0.000 0.000 0.280 92 T C -0.245 174.235 174.700 -0.365 0.000 0.987 92 T CA -0.361 61.703 62.100 -0.061 0.000 0.993 92 T CB 1.155 69.919 68.868 -0.173 0.000 0.939 92 T HN 0.093 nan 8.240 nan 0.000 0.449 93 H N 3.135 121.871 119.070 -0.558 0.000 2.547 93 H HA 0.399 4.955 4.556 0.000 0.000 0.362 93 H C -1.961 173.107 175.328 -0.434 0.000 1.181 93 H CA -1.655 53.975 56.048 -0.696 0.000 1.376 93 H CB 0.243 29.852 29.762 -0.253 0.000 1.488 93 H HN 0.347 nan 8.280 nan 0.000 0.583 94 P HA 0.216 nan 4.420 nan 0.000 0.281 94 P C -0.981 175.994 177.300 -0.542 0.000 1.281 94 P CA -0.358 62.556 63.100 -0.310 0.000 0.811 94 P CB 1.116 32.762 31.700 -0.089 0.000 1.154 95 F N -0.664 119.289 119.950 0.005 0.000 2.492 95 F HA 0.530 5.056 4.527 -0.001 0.000 0.327 95 F C 0.625 176.533 175.800 0.181 0.000 1.079 95 F CA -0.822 57.228 58.000 0.085 0.000 0.967 95 F CB 1.459 40.577 39.000 0.196 0.000 1.169 95 F HN -0.018 nan 8.300 nan 0.000 0.472 96 I N 2.079 122.922 120.570 0.454 0.000 2.646 96 I HA 0.669 4.839 4.170 0.000 0.000 0.299 96 I C -0.673 175.721 176.117 0.461 0.000 1.036 96 I CA -0.873 60.681 61.300 0.423 0.000 1.074 96 I CB 2.536 40.617 38.000 0.135 0.000 1.258 96 I HN 0.580 nan 8.210 nan 0.000 0.430 97 R N 2.994 123.778 120.500 0.474 0.000 2.563 97 R HA 0.216 4.556 4.340 0.000 0.000 0.262 97 R C -1.522 174.959 176.300 0.301 0.000 1.128 97 R CA -0.720 55.544 56.100 0.273 0.000 0.969 97 R CB 2.270 32.526 30.300 -0.074 0.000 1.251 97 R HN 0.760 nan 8.270 nan 0.000 0.442 98 E N 4.224 124.601 120.200 0.296 0.000 2.283 98 E HA 0.478 4.828 4.350 0.000 0.000 0.278 98 E C -1.192 175.460 176.600 0.087 0.000 1.027 98 E CA -0.529 55.985 56.400 0.190 0.000 0.843 98 E CB 1.571 31.294 29.700 0.038 0.000 1.062 98 E HN 0.438 nan 8.360 nan 0.000 0.401 99 L N 3.189 124.412 121.223 0.000 0.000 2.470 99 L HA 0.544 4.884 4.340 0.000 0.000 0.268 99 L C 0.378 177.263 176.870 0.025 0.000 0.964 99 L CA 0.036 54.818 54.840 -0.096 0.000 0.839 99 L CB 1.505 43.243 42.059 -0.535 0.000 1.276 99 L HN 0.920 nan 8.230 nan 0.000 0.403 100 G N 2.813 111.619 108.800 0.012 0.000 2.225 100 G HA2 -0.158 3.802 3.960 0.000 0.000 0.267 100 G HA3 -0.158 3.802 3.960 0.000 0.000 0.267 100 G C 0.918 175.839 174.900 0.036 0.000 1.024 100 G CA 0.515 45.642 45.100 0.044 0.000 0.784 100 G HN 1.926 nan 8.290 nan 0.000 0.507 101 G N -1.869 106.924 108.800 -0.011 0.000 2.147 101 G HA2 -0.158 3.802 3.960 0.000 0.000 0.244 101 G HA3 -0.158 3.802 3.960 0.000 0.000 0.244 101 G C 0.246 175.094 174.900 -0.088 0.000 1.005 101 G CA 0.934 45.996 45.100 -0.063 0.000 0.713 101 G HN 1.146 nan 8.290 nan 0.000 0.515 102 R N -0.853 119.635 120.500 -0.020 0.000 2.686 102 R HA 0.491 4.831 4.340 0.000 0.000 0.283 102 R C -0.767 175.609 176.300 0.126 0.000 0.978 102 R CA -1.124 54.990 56.100 0.023 0.000 0.897 102 R CB 0.822 31.195 30.300 0.122 0.000 1.192 102 R HN 0.218 nan 8.270 nan 0.000 0.457 103 Y N 0.906 121.363 120.300 0.261 0.000 2.365 103 Y HA 0.158 4.708 4.550 -0.000 0.000 0.340 103 Y C 0.116 176.265 175.900 0.415 0.000 1.016 103 Y CA -0.386 57.903 58.100 0.315 0.000 1.196 103 Y CB 0.886 39.475 38.460 0.214 0.000 1.167 103 Y HN 0.388 nan 8.280 nan 0.000 0.509 104 W N 2.222 123.727 121.300 0.341 0.000 2.438 104 W HA 0.447 5.107 4.660 -0.001 0.000 0.324 104 W C -0.401 176.367 176.519 0.414 0.000 1.119 104 W CA -0.686 56.862 57.345 0.337 0.000 1.221 104 W CB 1.633 31.319 29.460 0.376 0.000 1.253 104 W HN 0.257 nan 8.180 nan 0.000 0.555 105 T N 4.271 119.085 114.554 0.433 0.000 2.841 105 T HA 0.552 4.902 4.350 0.000 0.000 0.283 105 T C -1.725 173.044 174.700 0.115 0.000 1.000 105 T CA -0.448 61.796 62.100 0.241 0.000 0.977 105 T CB 0.904 69.889 68.868 0.195 0.000 0.979 105 T HN 0.150 nan 8.240 nan 0.000 0.446 106 F N 2.275 122.012 119.950 -0.355 0.000 2.561 106 F HA 0.711 5.238 4.527 -0.000 0.000 0.313 106 F C -1.152 174.564 175.800 -0.140 0.000 1.126 106 F CA -0.639 57.110 58.000 -0.418 0.000 0.918 106 F CB 1.217 39.402 39.000 -1.358 0.000 1.199 106 F HN 0.669 nan 8.300 nan 0.000 0.444 107 A N 5.280 127.782 122.820 -0.530 0.000 2.381 107 A HA 0.514 4.834 4.320 0.000 0.000 0.299 107 A C -1.968 175.338 177.584 -0.463 0.000 1.049 107 A CA -0.457 51.436 52.037 -0.240 0.000 0.715 107 A CB 0.880 19.824 19.000 -0.094 0.000 1.222 107 A HN 0.959 nan 8.150 nan 0.000 0.428 108 H N 3.284 122.269 119.070 -0.142 0.000 2.589 108 H HA 0.459 5.015 4.556 -0.000 0.000 0.351 108 H C -1.548 173.771 175.328 -0.015 0.000 1.074 108 H CA -0.547 55.366 56.048 -0.226 0.000 1.203 108 H CB 1.428 31.177 29.762 -0.022 0.000 1.558 108 H HN 0.749 nan 8.280 nan 0.000 0.522 109 N N 3.820 122.294 118.700 -0.377 0.000 2.407 109 N HA 0.474 5.214 4.740 0.000 0.000 0.277 109 N C -0.728 174.604 175.510 -0.297 0.000 0.995 109 N CA 0.321 53.155 53.050 -0.359 0.000 0.903 109 N CB 1.892 40.202 38.487 -0.295 0.000 1.218 109 N HN 1.039 nan 8.380 nan 0.000 0.487 110 G N 1.962 110.593 108.800 -0.281 0.000 2.353 110 G HA2 -0.005 3.956 3.960 0.000 0.000 0.424 110 G HA3 -0.005 3.956 3.960 0.000 0.000 0.424 110 G C -2.050 172.887 174.900 0.062 0.000 1.320 110 G CA -0.873 44.227 45.100 -0.001 0.000 0.995 110 G HN 0.559 nan 8.290 nan 0.000 0.580 111 Q N -0.717 119.199 119.800 0.194 0.000 2.375 111 Q HA 0.696 5.036 4.340 0.000 0.000 0.271 111 Q C -0.783 175.351 176.000 0.222 0.000 1.074 111 Q CA -0.773 55.151 55.803 0.202 0.000 0.808 111 Q CB 2.838 31.655 28.738 0.132 0.000 1.327 111 Q HN 0.501 nan 8.270 nan 0.000 0.441 112 L N 1.467 122.807 121.223 0.194 0.000 2.333 112 L HA 0.796 5.136 4.340 0.000 0.000 0.280 112 L C -0.465 176.490 176.870 0.141 0.000 1.004 112 L CA -0.935 53.972 54.840 0.111 0.000 0.820 112 L CB 1.624 43.622 42.059 -0.102 0.000 1.247 112 L HN 0.632 nan 8.230 nan 0.000 0.416 113 A N 1.542 124.447 122.820 0.142 0.000 2.306 113 A HA 0.427 4.747 4.320 0.000 0.000 0.314 113 A C 0.192 177.876 177.584 0.167 0.000 1.164 113 A CA -0.254 51.867 52.037 0.141 0.000 0.822 113 A CB 0.642 19.710 19.000 0.113 0.000 1.130 113 A HN 0.930 nan 8.150 nan 0.000 0.496 114 D N -0.362 120.127 120.400 0.148 0.000 2.697 114 D HA -0.222 4.418 4.640 0.000 0.000 0.235 114 D C -0.738 175.674 176.300 0.186 0.000 1.167 114 D CA 1.222 55.300 54.000 0.130 0.000 0.656 114 D CB -1.449 39.408 40.800 0.096 0.000 1.025 114 D HN 0.495 nan 8.370 nan 0.000 0.419 115 F N 1.330 121.298 119.950 0.029 0.000 2.385 115 F HA 0.434 4.961 4.527 -0.000 0.000 0.360 115 F C -0.060 175.736 175.800 -0.006 0.000 1.122 115 F CA -0.645 57.361 58.000 0.010 0.000 1.090 115 F CB 0.865 39.865 39.000 -0.000 0.000 1.150 115 F HN 0.025 nan 8.300 nan 0.000 0.472 116 Q N 6.666 126.183 119.800 -0.471 0.000 3.394 116 Q HA 0.336 4.676 4.340 0.000 0.000 0.285 116 Q C -2.874 172.854 176.000 -0.454 0.000 0.866 116 Q CA -1.810 53.764 55.803 -0.382 0.000 0.844 116 Q CB -0.283 28.352 28.738 -0.170 0.000 1.472 116 Q HN 0.330 nan 8.270 nan 0.000 0.401 117 P HA 0.044 nan 4.420 nan 0.000 0.267 117 P C -0.719 176.423 177.300 -0.264 0.000 1.200 117 P CA -0.178 62.648 63.100 -0.457 0.000 0.772 117 P CB 1.010 32.417 31.700 -0.487 0.000 0.855 118 K N 3.006 123.290 120.400 -0.193 0.000 2.379 118 K HA 0.247 4.567 4.320 0.000 0.000 0.284 118 K C -1.999 174.504 176.600 -0.162 0.000 1.044 118 K CA -1.299 54.893 56.287 -0.160 0.000 0.974 118 K CB -0.670 31.745 32.500 -0.141 0.000 0.962 118 K HN 0.375 nan 8.250 nan 0.000 0.474 119 P HA -0.039 nan 4.420 nan 0.000 0.264 119 P C -0.115 177.068 177.300 -0.196 0.000 1.183 119 P CA 0.123 63.133 63.100 -0.151 0.000 0.763 119 P CB 0.905 32.527 31.700 -0.130 0.000 0.807 120 G N 0.435 109.113 108.800 -0.204 0.000 3.085 120 G HA2 0.329 4.289 3.960 0.000 0.000 0.264 120 G HA3 0.329 4.289 3.960 0.000 0.000 0.264 120 G C 0.127 174.851 174.900 -0.293 0.000 1.206 120 G CA -0.608 44.282 45.100 -0.350 0.000 0.809 120 G HN 0.262 nan 8.290 nan 0.000 0.592 121 F N 0.113 119.979 119.950 -0.140 0.000 2.043 121 F HA 0.052 4.579 4.527 -0.001 0.000 0.297 121 F C 1.002 176.592 175.800 -0.350 0.000 1.121 121 F CA 0.971 58.803 58.000 -0.280 0.000 1.199 121 F CB -0.780 37.975 39.000 -0.408 0.000 0.968 121 F HN 0.093 nan 8.300 nan 0.000 0.478 122 Y N 0.419 120.750 120.300 0.052 0.000 2.304 122 Y HA 0.512 5.062 4.550 -0.000 0.000 0.328 122 Y C 0.277 176.108 175.900 -0.114 0.000 1.123 122 Y CA -0.858 57.194 58.100 -0.079 0.000 1.218 122 Y CB 0.638 38.987 38.460 -0.184 0.000 1.207 122 Y HN -0.195 nan 8.280 nan 0.000 0.495 123 R N 3.858 124.376 120.500 0.030 0.000 2.686 123 R HA 0.427 4.768 4.340 0.000 0.000 0.286 123 R C -2.802 173.471 176.300 -0.045 0.000 0.969 123 R CA -2.140 53.942 56.100 -0.030 0.000 0.898 123 R CB 1.722 31.995 30.300 -0.044 0.000 1.183 123 R HN 0.424 nan 8.270 nan 0.000 0.456 124 P HA 0.044 nan 4.420 nan 0.000 0.275 124 P C 0.348 177.609 177.300 -0.065 0.000 1.228 124 P CA -0.233 62.803 63.100 -0.106 0.000 0.786 124 P CB 1.222 32.843 31.700 -0.131 0.000 0.927 125 V N 1.795 121.676 119.914 -0.055 0.000 2.599 125 V HA 0.088 4.208 4.120 0.000 0.000 0.245 125 V C 1.613 177.703 176.094 -0.007 0.000 1.046 125 V CA 1.808 64.100 62.300 -0.014 0.000 1.065 125 V CB -0.776 31.058 31.823 0.019 0.000 0.703 125 V HN 0.763 nan 8.190 nan 0.000 0.464 126 G N -0.346 108.443 108.800 -0.017 0.000 2.568 126 G HA2 0.402 4.362 3.960 0.000 0.000 0.293 126 G HA3 0.402 4.362 3.960 0.000 0.000 0.293 126 G C 0.010 174.908 174.900 -0.004 0.000 1.347 126 G CA -0.191 44.918 45.100 0.014 0.000 1.039 126 G HN 0.331 nan 8.290 nan 0.000 0.523 127 E N -0.503 119.715 120.200 0.030 0.000 2.501 127 E HA 0.150 4.500 4.350 0.000 0.000 0.201 127 E C 1.044 177.681 176.600 0.062 0.000 1.016 127 E CA -0.117 56.303 56.400 0.034 0.000 0.920 127 E CB 0.523 30.248 29.700 0.042 0.000 1.023 127 E HN 0.539 nan 8.360 nan 0.000 0.474 128 T N -1.170 113.431 114.554 0.077 0.000 2.903 128 T HA 0.019 4.369 4.350 0.000 0.000 0.314 128 T C 0.600 175.381 174.700 0.134 0.000 1.078 128 T CA -0.398 61.788 62.100 0.143 0.000 1.114 128 T CB 1.023 70.034 68.868 0.237 0.000 0.987 128 T HN -0.202 nan 8.240 nan 0.000 0.548 129 D N 0.942 121.469 120.400 0.211 0.000 2.234 129 D HA 0.002 4.642 4.640 0.000 0.000 0.205 129 D C 2.301 178.746 176.300 0.240 0.000 0.962 129 D CA 0.750 54.893 54.000 0.238 0.000 0.855 129 D CB -0.246 40.699 40.800 0.240 0.000 0.951 129 D HN 0.582 nan 8.370 nan 0.000 0.500 130 S N 0.458 116.389 115.700 0.385 0.000 2.359 130 S HA -0.193 4.277 4.470 0.000 0.000 0.224 130 S C 1.854 176.603 174.600 0.249 0.000 1.035 130 S CA 1.094 59.648 58.200 0.591 0.000 1.018 130 S CB -0.130 63.556 63.200 0.810 0.000 0.876 130 S HN 0.374 nan 8.310 nan 0.000 0.448 131 E N 0.945 121.062 120.200 -0.138 0.000 2.152 131 E HA -0.058 4.292 4.350 0.000 0.000 0.192 131 E C 2.074 178.549 176.600 -0.208 0.000 0.983 131 E CA 0.778 56.875 56.400 -0.505 0.000 0.818 131 E CB -0.198 28.907 29.700 -0.991 0.000 0.758 131 E HN 0.475 nan 8.360 nan 0.000 0.467 132 A N 1.047 123.827 122.820 -0.066 0.000 1.930 132 A HA -0.064 4.257 4.320 0.000 0.000 0.217 132 A C 2.332 179.950 177.584 0.057 0.000 1.175 132 A CA 1.581 53.622 52.037 0.007 0.000 0.627 132 A CB -0.573 18.492 19.000 0.109 0.000 0.815 132 A HN 0.394 nan 8.150 nan 0.000 0.443 133 A N -1.251 121.601 122.820 0.054 0.000 1.897 133 A HA 0.011 4.331 4.320 0.000 0.000 0.215 133 A C 2.098 179.537 177.584 -0.242 0.000 1.181 133 A CA 1.242 53.152 52.037 -0.211 0.000 0.620 133 A CB -0.681 18.029 19.000 -0.483 0.000 0.821 133 A HN 0.647 nan 8.150 nan 0.000 0.443 134 F N 0.292 119.858 119.950 -0.639 0.000 2.075 134 F HA -0.299 4.228 4.527 -0.001 0.000 0.297 134 F C 2.496 178.031 175.800 -0.441 0.000 1.113 134 F CA 1.639 59.090 58.000 -0.914 0.000 1.218 134 F CB -0.188 38.227 39.000 -0.976 0.000 0.984 134 F HN 0.314 nan 8.300 nan 0.000 0.472 135 C N 0.417 119.466 119.300 -0.419 0.000 2.432 135 C HA -0.214 4.246 4.460 0.000 0.000 0.277 135 C C 2.394 177.251 174.990 -0.221 0.000 1.249 135 C CA 1.609 60.378 59.018 -0.415 0.000 1.725 135 C CB -1.271 26.348 27.740 -0.201 0.000 2.028 135 C HN 0.630 nan 8.230 nan 0.000 0.477 136 D N 0.432 120.769 120.400 -0.106 0.000 2.104 136 D HA -0.164 4.476 4.640 0.000 0.000 0.194 136 D C 2.015 178.344 176.300 0.049 0.000 0.994 136 D CA 1.055 55.053 54.000 -0.003 0.000 0.830 136 D CB -0.302 40.536 40.800 0.063 0.000 0.959 136 D HN 0.468 nan 8.370 nan 0.000 0.452 137 L N -0.196 121.080 121.223 0.088 0.000 2.083 137 L HA -0.099 4.241 4.340 0.000 0.000 0.209 137 L C 2.144 178.988 176.870 -0.044 0.000 1.083 137 L CA 1.009 55.927 54.840 0.130 0.000 0.752 137 L CB -0.139 42.089 42.059 0.281 0.000 0.899 137 L HN 0.177 nan 8.230 nan 0.000 0.433 138 L N -0.302 120.767 121.223 -0.256 0.000 2.141 138 L HA -0.189 4.151 4.340 0.000 0.000 0.209 138 L C 2.091 178.859 176.870 -0.170 0.000 1.094 138 L CA 1.613 56.141 54.840 -0.520 0.000 0.763 138 L CB -0.571 40.746 42.059 -1.237 0.000 0.908 138 L HN 0.418 nan 8.230 nan 0.000 0.437 139 N N -0.384 118.340 118.700 0.041 0.000 2.270 139 N HA -0.124 4.616 4.740 0.000 0.000 0.181 139 N C 1.842 177.453 175.510 0.168 0.000 1.016 139 N CA 0.616 53.827 53.050 0.268 0.000 0.870 139 N CB 0.066 38.658 38.487 0.175 0.000 0.979 139 N HN 0.280 nan 8.380 nan 0.000 0.431 140 R N 0.405 120.939 120.500 0.055 0.000 2.090 140 R HA 0.013 4.353 4.340 0.000 0.000 0.228 140 R C 2.058 178.355 176.300 -0.006 0.000 1.110 140 R CA 0.701 56.808 56.100 0.013 0.000 0.973 140 R CB -0.200 30.097 30.300 -0.005 0.000 0.869 140 R HN 0.071 nan 8.270 nan 0.000 0.440 141 V N 0.884 120.804 119.914 0.011 0.000 2.379 141 V HA -0.186 3.934 4.120 0.000 0.000 0.245 141 V C 2.358 178.492 176.094 0.067 0.000 1.044 141 V CA 1.683 64.034 62.300 0.085 0.000 1.036 141 V CB -0.424 31.399 31.823 0.000 0.000 0.664 141 V HN 0.222 nan 8.190 nan 0.000 0.453 142 R N 0.170 120.666 120.500 -0.007 0.000 2.092 142 R HA -0.116 4.224 4.340 0.000 0.000 0.231 142 R C 2.421 178.669 176.300 -0.087 0.000 1.119 142 R CA 1.509 57.562 56.100 -0.078 0.000 0.970 142 R CB -0.276 29.915 30.300 -0.181 0.000 0.864 142 R HN 0.385 nan 8.270 nan 0.000 0.440 143 R N -0.513 120.003 120.500 0.025 0.000 2.062 143 R HA 0.000 4.340 4.340 0.000 0.000 0.229 143 R C 2.021 178.237 176.300 -0.140 0.000 1.128 143 R CA 1.438 57.558 56.100 0.033 0.000 0.960 143 R CB -0.255 30.106 30.300 0.101 0.000 0.855 143 R HN 0.312 nan 8.270 nan 0.000 0.432 144 A N -0.223 122.420 122.820 -0.295 0.000 2.014 144 A HA -0.003 4.317 4.320 0.000 0.000 0.218 144 A C 0.273 177.261 177.584 -0.994 0.000 1.163 144 A CA 0.736 52.362 52.037 -0.685 0.000 0.652 144 A CB 0.095 18.536 19.000 -0.932 0.000 0.808 144 A HN 0.297 nan 8.150 nan 0.000 0.449 145 F N -1.660 118.271 119.950 -0.031 0.000 2.809 145 F HA 0.344 4.871 4.527 -0.000 0.000 0.369 145 F C -2.133 173.636 175.800 -0.053 0.000 1.225 145 F CA -1.676 56.306 58.000 -0.031 0.000 1.201 145 F CB 1.454 40.444 39.000 -0.016 0.000 1.527 145 F HN -0.043 nan 8.300 nan 0.000 0.565 146 P HA -0.128 nan 4.420 nan 0.000 0.216 146 P C 0.103 177.405 177.300 0.002 0.000 1.150 146 P CA 1.518 64.602 63.100 -0.027 0.000 0.837 146 P CB 0.332 32.010 31.700 -0.037 0.000 0.786 147 E N -1.048 119.185 120.200 0.055 0.000 2.207 147 E HA 0.343 4.693 4.350 0.000 0.000 0.270 147 E C -2.354 174.292 176.600 0.077 0.000 0.927 147 E CA -2.853 53.576 56.400 0.049 0.000 0.799 147 E CB -0.234 29.490 29.700 0.040 0.000 1.172 147 E HN -0.062 nan 8.360 nan 0.000 0.404 148 P HA -0.054 nan 4.420 nan 0.000 0.260 148 P C -0.761 176.562 177.300 0.039 0.000 1.172 148 P CA 0.371 63.509 63.100 0.063 0.000 0.760 148 P CB 0.416 32.151 31.700 0.059 0.000 0.773 149 V N 6.126 126.035 119.914 -0.007 0.000 2.789 149 V HA 0.458 4.578 4.120 0.000 0.000 0.311 149 V C -2.234 173.802 176.094 -0.096 0.000 1.073 149 V CA -2.375 59.871 62.300 -0.090 0.000 0.921 149 V CB 2.130 33.794 31.823 -0.264 0.000 1.009 149 V HN 0.436 nan 8.190 nan 0.000 0.426 150 P HA 0.078 nan 4.420 nan 0.000 0.269 150 P C 0.957 178.190 177.300 -0.113 0.000 1.211 150 P CA -0.082 63.005 63.100 -0.022 0.000 0.781 150 P CB 0.492 32.193 31.700 0.002 0.000 0.877 151 V N 1.092 120.953 119.914 -0.087 0.000 2.278 151 V HA -0.293 3.827 4.120 0.000 0.000 0.251 151 V C 1.897 177.805 176.094 -0.309 0.000 1.062 151 V CA 2.049 64.170 62.300 -0.298 0.000 1.038 151 V CB -1.315 30.271 31.823 -0.395 0.000 0.646 151 V HN 0.519 nan 8.190 nan 0.000 0.447 152 E N 0.415 120.513 120.200 -0.169 0.000 2.160 152 E HA -0.138 4.212 4.350 0.000 0.000 0.195 152 E C 2.077 178.574 176.600 -0.172 0.000 0.991 152 E CA 1.333 57.651 56.400 -0.137 0.000 0.810 152 E CB -0.575 29.094 29.700 -0.051 0.000 0.742 152 E HN 0.534 nan 8.360 nan 0.000 0.466 153 V N 0.799 120.582 119.914 -0.217 0.000 2.270 153 V HA -0.219 3.901 4.120 0.000 0.000 0.245 153 V C 2.168 177.997 176.094 -0.441 0.000 1.043 153 V CA 1.800 63.936 62.300 -0.274 0.000 1.014 153 V CB -0.699 30.922 31.823 -0.337 0.000 0.645 153 V HN 0.352 nan 8.190 nan 0.000 0.447 154 L N -1.640 119.190 121.223 -0.654 0.000 2.610 154 L HA 0.131 4.471 4.340 0.000 0.000 0.232 154 L C 2.006 178.696 176.870 -0.301 0.000 1.149 154 L CA 1.217 55.712 54.840 -0.575 0.000 0.872 154 L CB -0.757 41.002 42.059 -0.500 0.000 0.992 154 L HN 0.139 nan 8.230 nan 0.000 0.447 155 L N 0.069 121.077 121.223 -0.360 0.000 2.017 155 L HA -0.071 4.269 4.340 0.000 0.000 0.208 155 L C 0.031 176.668 176.870 -0.388 0.000 1.073 155 L CA 1.589 56.161 54.840 -0.446 0.000 0.745 155 L CB -1.177 40.646 42.059 -0.394 0.000 0.894 155 L HN 0.323 nan 8.230 nan 0.000 0.432 156 P HA -0.200 nan 4.420 nan 0.000 0.215 156 P C 1.824 179.046 177.300 -0.130 0.000 1.153 156 P CA 1.240 64.248 63.100 -0.153 0.000 0.853 156 P CB 0.006 31.681 31.700 -0.041 0.000 0.788 157 V N -0.698 119.188 119.914 -0.047 0.000 2.490 157 V HA -0.209 3.911 4.120 0.000 0.000 0.250 157 V C 2.016 178.037 176.094 -0.121 0.000 1.061 157 V CA 1.609 63.891 62.300 -0.029 0.000 1.064 157 V CB -1.061 30.832 31.823 0.117 0.000 0.670 157 V HN -0.010 nan 8.190 nan 0.000 0.461 158 L N -0.469 120.618 121.223 -0.228 0.000 1.994 158 L HA -0.154 4.186 4.340 0.000 0.000 0.208 158 L C 2.439 179.135 176.870 -0.289 0.000 1.071 158 L CA 2.183 56.816 54.840 -0.345 0.000 0.745 158 L CB -0.558 40.984 42.059 -0.863 0.000 0.892 158 L HN 0.280 nan 8.230 nan 0.000 0.431 159 I N -0.769 119.606 120.570 -0.325 0.000 2.226 159 I HA -0.270 3.900 4.170 0.000 0.000 0.245 159 I C 2.650 178.673 176.117 -0.156 0.000 1.100 159 I CA 1.063 62.245 61.300 -0.196 0.000 1.374 159 I CB -0.392 37.407 38.000 -0.336 0.000 1.057 159 I HN 0.165 nan 8.210 nan 0.000 0.413 160 S N 0.908 116.506 115.700 -0.170 0.000 2.353 160 S HA -0.201 4.269 4.470 0.000 0.000 0.222 160 S C 2.327 176.756 174.600 -0.284 0.000 1.035 160 S CA 1.514 59.617 58.200 -0.162 0.000 1.025 160 S CB -0.487 62.636 63.200 -0.128 0.000 0.902 160 S HN 0.556 nan 8.310 nan 0.000 0.440 161 A N 0.490 123.093 122.820 -0.362 0.000 1.908 161 A HA -0.170 4.150 4.320 0.000 0.000 0.218 161 A C 2.435 179.328 177.584 -1.152 0.000 1.181 161 A CA 1.664 53.274 52.037 -0.712 0.000 0.627 161 A CB -1.330 17.400 19.000 -0.450 0.000 0.818 161 A HN 0.619 nan 8.150 nan 0.000 0.445 162 C N -0.697 118.196 119.300 -0.679 0.000 2.429 162 C HA -0.097 4.363 4.460 0.000 0.000 0.277 162 C C 2.433 177.046 174.990 -0.628 0.000 1.262 162 C CA 1.045 59.598 59.018 -0.774 0.000 1.733 162 C CB -1.172 25.863 27.740 -1.176 0.000 2.010 162 C HN 0.593 nan 8.230 nan 0.000 0.483 163 D N 0.332 120.524 120.400 -0.347 0.000 2.123 163 D HA -0.123 4.518 4.640 0.000 0.000 0.196 163 D C 2.206 178.450 176.300 -0.094 0.000 0.992 163 D CA 1.229 55.202 54.000 -0.044 0.000 0.833 163 D CB -0.363 40.446 40.800 0.015 0.000 0.954 163 D HN 0.604 nan 8.370 nan 0.000 0.455 164 E N -0.507 119.538 120.200 -0.258 0.000 2.072 164 E HA -0.168 4.182 4.350 0.000 0.000 0.191 164 E C 2.143 178.693 176.600 -0.084 0.000 0.985 164 E CA 0.639 56.932 56.400 -0.178 0.000 0.801 164 E CB -0.045 29.512 29.700 -0.239 0.000 0.750 164 E HN 0.383 nan 8.360 nan 0.000 0.452 165 Y N 1.013 121.165 120.300 -0.248 0.000 2.242 165 Y HA -0.154 4.396 4.550 0.001 0.000 0.291 165 Y C 2.336 178.111 175.900 -0.209 0.000 1.137 165 Y CA 1.106 58.944 58.100 -0.438 0.000 1.181 165 Y CB -0.734 37.012 38.460 -1.190 0.000 0.989 165 Y HN 0.095 nan 8.280 nan 0.000 0.527 166 R N 1.057 121.612 120.500 0.092 0.000 2.237 166 R HA -0.099 4.241 4.340 0.000 0.000 0.219 166 R C 1.903 178.310 176.300 0.178 0.000 1.080 166 R CA 1.169 57.418 56.100 0.247 0.000 0.995 166 R CB -0.312 30.235 30.300 0.411 0.000 0.875 166 R HN 0.121 nan 8.270 nan 0.000 0.462 167 K N 1.881 122.357 120.400 0.126 0.000 2.365 167 K HA -0.045 4.275 4.320 0.000 0.000 0.199 167 K C 0.582 177.252 176.600 0.117 0.000 1.045 167 K CA 1.014 57.368 56.287 0.112 0.000 0.962 167 K CB 0.236 32.788 32.500 0.087 0.000 0.759 167 K HN 0.255 nan 8.250 nan 0.000 0.469 168 K N -0.169 120.307 120.400 0.126 0.000 2.373 168 K HA 0.171 4.492 4.320 0.000 0.000 0.202 168 K C 0.167 176.843 176.600 0.126 0.000 1.025 168 K CA 0.108 56.473 56.287 0.131 0.000 1.115 168 K CB 1.170 33.772 32.500 0.170 0.000 0.858 168 K HN 0.281 nan 8.250 nan 0.000 0.525 169 G N -0.049 108.838 108.800 0.144 0.000 2.352 169 G HA2 -0.025 3.936 3.960 0.000 0.000 0.283 169 G HA3 -0.025 3.936 3.960 0.000 0.000 0.283 169 G C -1.534 173.505 174.900 0.231 0.000 1.308 169 G CA -1.054 44.147 45.100 0.168 0.000 0.892 169 G HN -0.148 nan 8.290 nan 0.000 0.504 170 V N 0.600 120.665 119.914 0.252 0.000 2.508 170 V HA 0.502 4.622 4.120 0.000 0.000 0.281 170 V C -0.416 175.970 176.094 0.486 0.000 1.041 170 V CA 0.376 62.854 62.300 0.297 0.000 1.016 170 V CB 0.889 32.837 31.823 0.208 0.000 0.984 170 V HN 0.703 nan 8.190 nan 0.000 0.478 171 F N 5.661 125.802 119.950 0.318 0.000 2.660 171 F HA 0.474 5.001 4.527 -0.000 0.000 0.352 171 F C 0.176 176.248 175.800 0.453 0.000 1.257 171 F CA -0.724 57.493 58.000 0.362 0.000 1.200 171 F CB 0.545 39.689 39.000 0.240 0.000 1.473 171 F HN 0.460 nan 8.300 nan 0.000 0.561 172 N N 3.471 122.238 118.700 0.112 0.000 2.434 172 N HA 0.716 5.456 4.740 0.000 0.000 0.272 172 N C -0.704 174.685 175.510 -0.201 0.000 1.040 172 N CA -0.053 53.012 53.050 0.026 0.000 0.956 172 N CB 1.942 40.428 38.487 -0.002 0.000 1.108 172 N HN 0.509 nan 8.380 nan 0.000 0.481 173 A N 2.261 124.969 122.820 -0.188 0.000 2.587 173 A HA 0.758 5.079 4.320 0.000 0.000 0.293 173 A C -1.280 176.225 177.584 -0.132 0.000 1.087 173 A CA -0.646 51.185 52.037 -0.343 0.000 0.692 173 A CB 1.363 20.002 19.000 -0.601 0.000 1.291 173 A HN 0.530 nan 8.150 nan 0.000 0.407 174 L N 1.493 122.601 121.223 -0.191 0.000 2.409 174 L HA 0.660 5.000 4.340 0.000 0.000 0.272 174 L C -1.114 175.794 176.870 0.063 0.000 0.980 174 L CA -0.255 54.578 54.840 -0.012 0.000 0.826 174 L CB 1.726 43.766 42.059 -0.031 0.000 1.268 174 L HN 0.622 nan 8.230 nan 0.000 0.407 175 I N 1.623 122.376 120.570 0.305 0.000 2.730 175 I HA 0.639 4.809 4.170 0.000 0.000 0.298 175 I C -0.445 175.818 176.117 0.244 0.000 1.089 175 I CA -0.466 61.073 61.300 0.398 0.000 1.041 175 I CB 2.419 40.846 38.000 0.712 0.000 1.235 175 I HN 0.558 nan 8.210 nan 0.000 0.423 176 S N 2.059 117.694 115.700 -0.108 0.000 2.537 176 S HA 0.297 4.768 4.470 0.000 0.000 0.271 176 S C -1.009 172.932 174.600 -1.099 0.000 1.148 176 S CA -0.632 57.164 58.200 -0.673 0.000 0.868 176 S CB 1.543 64.539 63.200 -0.340 0.000 1.115 176 S HN 0.804 nan 8.310 nan 0.000 0.461 177 D N 1.522 120.817 120.400 -1.842 0.000 2.440 177 D HA 0.306 4.946 4.640 0.000 0.000 0.216 177 D C 1.227 176.919 176.300 -1.013 0.000 1.150 177 D CA 0.690 53.857 54.000 -1.388 0.000 0.832 177 D CB 0.068 39.955 40.800 -1.521 0.000 0.992 177 D HN 1.206 nan 8.370 nan 0.000 0.502 178 G N 0.354 108.345 108.800 -1.348 0.000 2.232 178 G HA2 -0.273 3.687 3.960 0.000 0.000 0.226 178 G HA3 -0.273 3.687 3.960 0.000 0.000 0.226 178 G C 0.677 174.999 174.900 -0.963 0.000 0.996 178 G CA 0.355 44.472 45.100 -1.637 0.000 0.626 178 G HN 0.362 nan 8.290 nan 0.000 0.509 179 D N -0.195 119.587 120.400 -1.031 0.000 2.648 179 D HA 0.183 4.824 4.640 0.000 0.000 0.261 179 D C 1.644 177.275 176.300 -1.114 0.000 1.261 179 D CA 0.891 54.301 54.000 -0.983 0.000 1.011 179 D CB -0.311 39.756 40.800 -1.223 0.000 1.092 179 D HN 0.631 nan 8.370 nan 0.000 0.417 180 W N 0.840 121.524 121.300 -1.026 0.000 2.332 180 W HA 0.589 5.250 4.660 0.001 0.000 0.351 180 W C -0.645 175.725 176.519 -0.249 0.000 1.195 180 W CA -0.851 56.149 57.345 -0.576 0.000 1.334 180 W CB 0.664 29.836 29.460 -0.480 0.000 1.206 180 W HN -0.131 nan 8.180 nan 0.000 0.637 181 L N 3.163 124.620 121.223 0.390 0.000 2.415 181 L HA 0.415 4.755 4.340 0.000 0.000 0.268 181 L C -1.508 175.726 176.870 0.607 0.000 0.984 181 L CA -1.639 53.422 54.840 0.367 0.000 0.853 181 L CB 0.601 42.791 42.059 0.219 0.000 1.215 181 L HN 0.406 nan 8.230 nan 0.000 0.419 182 F N 4.434 124.695 119.950 0.519 0.000 2.427 182 F HA 0.584 5.111 4.527 -0.000 0.000 0.352 182 F C 0.514 176.538 175.800 0.373 0.000 1.100 182 F CA 0.190 58.432 58.000 0.404 0.000 1.191 182 F CB 0.977 40.176 39.000 0.332 0.000 1.128 182 F HN 0.682 nan 8.300 nan 0.000 0.533 183 T N 3.648 118.045 114.554 -0.261 0.000 2.908 183 T HA 0.597 4.947 4.350 0.000 0.000 0.290 183 T C -1.338 173.140 174.700 -0.370 0.000 1.034 183 T CA -0.669 61.331 62.100 -0.167 0.000 1.010 183 T CB 1.741 70.667 68.868 0.097 0.000 1.068 183 T HN 0.548 nan 8.240 nan 0.000 0.481 184 F N 1.783 121.583 119.950 -0.249 0.000 2.573 184 F HA 0.600 5.127 4.527 0.000 0.000 0.316 184 F C -0.811 175.009 175.800 0.034 0.000 1.148 184 F CA -1.125 56.837 58.000 -0.064 0.000 0.940 184 F CB 1.433 40.488 39.000 0.093 0.000 1.214 184 F HN 1.071 nan 8.300 nan 0.000 0.448 185 C N 4.638 123.651 119.300 -0.479 0.000 2.382 185 C HA 0.747 5.207 4.460 0.000 0.000 0.327 185 C C 0.528 175.317 174.990 -0.337 0.000 1.250 185 C CA 0.113 58.974 59.018 -0.263 0.000 1.707 185 C CB 0.949 28.599 27.740 -0.149 0.000 2.272 185 C HN 1.003 nan 8.230 nan 0.000 0.506 186 S N 1.798 117.479 115.700 -0.032 0.000 2.830 186 S HA 0.108 4.578 4.470 0.000 0.000 0.249 186 S C 1.586 176.229 174.600 0.072 0.000 1.084 186 S CA 0.890 59.145 58.200 0.092 0.000 0.852 186 S CB 0.155 63.545 63.200 0.317 0.000 0.802 186 S HN 0.870 nan 8.310 nan 0.000 0.481 187 S N 1.093 116.832 115.700 0.065 0.000 2.612 187 S HA 0.353 4.823 4.470 0.000 0.000 0.193 187 S C -0.482 174.127 174.600 0.015 0.000 0.898 187 S CA 0.073 58.301 58.200 0.046 0.000 0.872 187 S CB -0.033 63.199 63.200 0.053 0.000 0.843 187 S HN 0.531 nan 8.310 nan 0.000 0.611 188 K N 0.054 120.457 120.400 0.005 0.000 2.523 188 K HA 0.738 5.058 4.320 0.000 0.000 0.257 188 K C -1.805 174.792 176.600 -0.005 0.000 0.932 188 K CA -0.897 55.386 56.287 -0.007 0.000 0.812 188 K CB 1.755 34.243 32.500 -0.018 0.000 1.326 188 K HN 0.305 nan 8.250 nan 0.000 0.433 189 L N 0.715 121.944 121.223 0.011 0.000 2.653 189 L HA 0.816 5.156 4.340 0.000 0.000 0.257 189 L C -1.971 174.957 176.870 0.097 0.000 0.969 189 L CA -0.126 54.742 54.840 0.047 0.000 0.869 189 L CB 2.342 44.434 42.059 0.054 0.000 1.439 189 L HN 1.104 nan 8.230 nan 0.000 0.414 190 A N 1.837 124.761 122.820 0.173 0.000 2.593 190 A HA 0.939 5.260 4.320 0.000 0.000 0.290 190 A C -2.048 175.801 177.584 0.441 0.000 1.126 190 A CA -0.101 52.084 52.037 0.248 0.000 0.695 190 A CB 1.627 20.749 19.000 0.202 0.000 1.290 190 A HN 1.393 nan 8.150 nan 0.000 0.414 191 Y N -2.063 118.407 120.300 0.284 0.000 2.689 191 Y HA 0.829 5.379 4.550 0.000 0.000 0.333 191 Y C -1.256 174.341 175.900 -0.506 0.000 1.208 191 Y CA -1.350 56.689 58.100 -0.101 0.000 1.055 191 Y CB 1.329 39.731 38.460 -0.097 0.000 1.304 191 Y HN 0.903 nan 8.280 nan 0.000 0.455 192 I N 1.801 121.990 120.570 -0.635 0.000 2.627 192 I HA 0.429 4.599 4.170 0.000 0.000 0.288 192 I C -1.559 174.264 176.117 -0.491 0.000 1.202 192 I CA -0.292 60.555 61.300 -0.756 0.000 1.050 192 I CB 2.100 39.186 38.000 -1.523 0.000 1.264 192 I HN 0.887 nan 8.210 nan 0.000 0.429 193 T N 7.033 121.440 114.554 -0.245 0.000 2.799 193 T HA 0.519 4.870 4.350 0.000 0.000 0.286 193 T C -0.357 174.204 174.700 -0.232 0.000 0.973 193 T CA -0.503 61.478 62.100 -0.197 0.000 1.035 193 T CB 0.908 69.784 68.868 0.012 0.000 0.932 193 T HN 0.489 nan 8.240 nan 0.000 0.469 194 R N 2.283 122.604 120.500 -0.298 0.000 2.393 194 R HA 0.512 4.853 4.340 0.000 0.000 0.315 194 R C -0.306 175.951 176.300 -0.073 0.000 0.952 194 R CA -0.755 55.162 56.100 -0.305 0.000 0.842 194 R CB 1.812 31.698 30.300 -0.689 0.000 1.163 194 R HN 0.449 nan 8.270 nan 0.000 0.450 195 R N 1.409 121.986 120.500 0.129 0.000 2.460 195 R HA 0.444 4.784 4.340 0.000 0.000 0.303 195 R C -0.331 176.182 176.300 0.355 0.000 0.968 195 R CA -0.697 55.546 56.100 0.238 0.000 0.889 195 R CB 1.917 32.282 30.300 0.109 0.000 1.123 195 R HN 0.616 nan 8.270 nan 0.000 0.455 196 A N 4.722 127.675 122.820 0.221 0.000 2.531 196 A HA 0.192 4.513 4.320 0.000 0.000 0.236 196 A C -1.767 175.784 177.584 -0.054 0.000 1.062 196 A CA -0.764 51.189 52.037 -0.139 0.000 0.760 196 A CB -0.391 18.461 19.000 -0.247 0.000 0.995 196 A HN 0.518 nan 8.150 nan 0.000 0.501 197 P HA 0.603 nan 4.420 nan 0.000 0.284 197 P C -1.188 176.066 177.300 -0.077 0.000 1.253 197 P CA -0.015 62.963 63.100 -0.204 0.000 0.800 197 P CB 0.823 32.450 31.700 -0.122 0.000 0.961 198 F N -0.925 119.018 119.950 -0.012 0.000 2.619 198 F HA 0.748 5.275 4.527 0.000 0.000 0.308 198 F C -0.203 175.595 175.800 -0.002 0.000 1.097 198 F CA -1.307 56.682 58.000 -0.018 0.000 0.953 198 F CB 0.797 39.774 39.000 -0.039 0.000 1.287 198 F HN 0.428 nan 8.300 nan 0.000 0.446 199 G N 0.423 109.385 108.800 0.269 0.000 2.531 199 G HA2 0.684 4.644 3.960 0.000 0.000 0.313 199 G HA3 0.684 4.644 3.960 0.000 0.000 0.313 199 G C -2.900 172.138 174.900 0.230 0.000 1.238 199 G CA -2.047 43.165 45.100 0.188 0.000 0.994 199 G HN 0.630 nan 8.290 nan 0.000 0.493 200 P HA 0.343 nan 4.420 nan 0.000 0.266 200 P C -0.618 176.761 177.300 0.131 0.000 1.195 200 P CA 0.165 63.376 63.100 0.184 0.000 0.768 200 P CB 1.294 33.078 31.700 0.141 0.000 0.838 201 A N 3.389 126.297 122.820 0.146 0.000 2.401 201 A HA 0.669 4.989 4.320 0.000 0.000 0.310 201 A C -0.389 177.282 177.584 0.146 0.000 1.075 201 A CA -0.920 51.177 52.037 0.100 0.000 0.746 201 A CB 1.511 20.517 19.000 0.011 0.000 1.277 201 A HN 0.605 nan 8.150 nan 0.000 0.425 202 R N 2.669 123.222 120.500 0.088 0.000 2.388 202 R HA 0.623 4.963 4.340 0.000 0.000 0.314 202 R C -1.586 174.743 176.300 0.048 0.000 0.959 202 R CA -0.417 55.715 56.100 0.054 0.000 0.851 202 R CB 0.511 30.816 30.300 0.008 0.000 1.168 202 R HN 0.706 nan 8.270 nan 0.000 0.472 203 L N 4.475 125.735 121.223 0.061 0.000 2.360 203 L HA 0.605 4.946 4.340 0.000 0.000 0.271 203 L C -0.210 176.631 176.870 -0.048 0.000 1.057 203 L CA -0.914 53.952 54.840 0.044 0.000 0.803 203 L CB 1.326 43.454 42.059 0.115 0.000 1.207 203 L HN 0.671 nan 8.230 nan 0.000 0.445 204 K N 0.271 120.633 120.400 -0.063 0.000 2.587 204 K HA 0.375 4.695 4.320 0.000 0.000 0.276 204 K C -1.695 174.847 176.600 -0.096 0.000 0.956 204 K CA -0.606 55.623 56.287 -0.097 0.000 0.857 204 K CB 2.201 34.647 32.500 -0.090 0.000 1.431 204 K HN 0.435 nan 8.250 nan 0.000 0.420 205 D N 0.718 121.055 120.400 -0.105 0.000 2.440 205 D HA 0.553 5.193 4.640 0.000 0.000 0.282 205 D C 0.783 177.038 176.300 -0.076 0.000 1.189 205 D CA 0.536 54.484 54.000 -0.088 0.000 1.105 205 D CB 1.260 42.007 40.800 -0.088 0.000 1.173 205 D HN 0.537 nan 8.370 nan 0.000 0.577 206 A N -0.715 122.069 122.820 -0.060 0.000 2.063 206 A HA 0.123 4.444 4.320 0.000 0.000 0.211 206 A C 0.582 178.137 177.584 -0.047 0.000 1.177 206 A CA 0.567 52.575 52.037 -0.048 0.000 0.759 206 A CB 0.297 19.278 19.000 -0.032 0.000 0.857 206 A HN 0.407 nan 8.150 nan 0.000 0.468 207 D N -0.646 119.722 120.400 -0.053 0.000 2.819 207 D HA 0.390 5.030 4.640 0.000 0.000 0.326 207 D C -0.983 175.258 176.300 -0.098 0.000 1.408 207 D CA 0.136 54.108 54.000 -0.047 0.000 0.811 207 D CB 1.056 41.849 40.800 -0.011 0.000 1.148 207 D HN 0.294 nan 8.370 nan 0.000 0.457 208 L N -0.553 120.576 121.223 -0.156 0.000 2.582 208 L HA 0.537 4.877 4.340 0.000 0.000 0.257 208 L C -1.708 175.018 176.870 -0.240 0.000 0.974 208 L CA 0.033 54.700 54.840 -0.289 0.000 0.851 208 L CB 2.602 44.441 42.059 -0.366 0.000 1.424 208 L HN -0.212 nan 8.230 nan 0.000 0.412 209 T N 2.612 116.990 114.554 -0.293 0.000 3.071 209 T HA 0.558 4.908 4.350 0.000 0.000 0.311 209 T C -1.863 172.620 174.700 -0.362 0.000 1.042 209 T CA -0.317 61.634 62.100 -0.249 0.000 1.028 209 T CB 1.738 70.501 68.868 -0.176 0.000 1.068 209 T HN 0.681 nan 8.240 nan 0.000 0.451 210 V N 4.320 123.997 119.914 -0.395 0.000 2.376 210 V HA 0.507 4.627 4.120 0.000 0.000 0.287 210 V C -1.044 174.764 176.094 -0.477 0.000 1.015 210 V CA -0.585 61.332 62.300 -0.638 0.000 0.834 210 V CB 1.200 32.471 31.823 -0.920 0.000 1.001 210 V HN 0.855 nan 8.190 nan 0.000 0.428 211 D N 6.059 126.168 120.400 -0.484 0.000 2.175 211 D HA 0.434 5.074 4.640 0.000 0.000 0.248 211 D C -0.954 175.028 176.300 -0.531 0.000 1.047 211 D CA 0.217 54.036 54.000 -0.301 0.000 0.883 211 D CB 2.001 42.723 40.800 -0.130 0.000 1.180 211 D HN 0.463 nan 8.370 nan 0.000 0.438 212 F N 0.236 120.118 119.950 -0.113 0.000 2.532 212 F HA 0.292 4.819 4.527 0.001 0.000 0.321 212 F C 0.984 176.827 175.800 0.073 0.000 1.089 212 F CA -0.701 57.223 58.000 -0.126 0.000 0.926 212 F CB 1.584 40.497 39.000 -0.145 0.000 1.168 212 F HN 0.278 nan 8.300 nan 0.000 0.459 213 H N 0.193 119.375 119.070 0.187 0.000 2.523 213 H HA 0.730 5.286 4.556 0.000 0.000 0.317 213 H C -0.068 175.409 175.328 0.249 0.000 1.511 213 H CA -1.099 55.039 56.048 0.151 0.000 1.499 213 H CB 0.751 30.566 29.762 0.088 0.000 1.742 213 H HN 0.729 nan 8.280 nan 0.000 0.750 214 A N 0.810 123.820 122.820 0.317 0.000 2.267 214 A HA 0.077 4.398 4.320 0.000 0.000 0.271 214 A C 0.184 177.836 177.584 0.114 0.000 1.131 214 A CA -0.667 51.490 52.037 0.201 0.000 0.818 214 A CB 0.073 19.105 19.000 0.054 0.000 1.118 214 A HN 0.773 nan 8.150 nan 0.000 0.501 215 E N -0.100 119.912 120.200 -0.313 0.000 2.373 215 E HA 0.095 4.445 4.350 0.000 0.000 0.267 215 E C -0.029 176.480 176.600 -0.150 0.000 1.032 215 E CA 0.490 56.605 56.400 -0.474 0.000 0.889 215 E CB 0.508 29.667 29.700 -0.903 0.000 0.984 215 E HN 0.475 nan 8.360 nan 0.000 0.425 216 T N 1.836 116.357 114.554 -0.055 0.000 2.852 216 T HA -0.006 4.344 4.350 0.000 0.000 0.256 216 T C 0.833 175.514 174.700 -0.033 0.000 1.038 216 T CA 1.621 63.719 62.100 -0.004 0.000 1.141 216 T CB -0.082 68.813 68.868 0.044 0.000 0.869 216 T HN 0.800 nan 8.240 nan 0.000 0.439 217 T N -0.734 113.789 114.554 -0.051 0.000 2.901 217 T HA 0.423 4.773 4.350 0.000 0.000 0.293 217 T C -2.583 172.066 174.700 -0.086 0.000 1.084 217 T CA -1.900 60.171 62.100 -0.048 0.000 1.008 217 T CB 2.238 71.097 68.868 -0.014 0.000 1.170 217 T HN -0.195 nan 8.240 nan 0.000 0.509 218 P HA 0.183 nan 4.420 nan 0.000 0.242 218 P C -0.133 177.135 177.300 -0.054 0.000 1.197 218 P CA 0.474 63.527 63.100 -0.078 0.000 0.765 218 P CB 0.089 31.757 31.700 -0.054 0.000 0.936 219 D N -0.424 119.957 120.400 -0.032 0.000 2.501 219 D HA 0.097 4.737 4.640 0.000 0.000 0.224 219 D C -0.227 176.091 176.300 0.031 0.000 1.202 219 D CA -0.191 53.809 54.000 -0.000 0.000 0.829 219 D CB 0.326 41.130 40.800 0.005 0.000 1.023 219 D HN 0.093 nan 8.370 nan 0.000 0.499 220 D N 0.762 121.179 120.400 0.028 0.000 2.414 220 D HA 0.165 4.805 4.640 0.000 0.000 0.242 220 D C 0.037 176.472 176.300 0.226 0.000 1.129 220 D CA 0.366 54.442 54.000 0.127 0.000 0.885 220 D CB 1.748 42.632 40.800 0.140 0.000 1.198 220 D HN -0.194 nan 8.370 nan 0.000 0.437 221 V N 2.347 122.380 119.914 0.197 0.000 2.567 221 V HA 0.367 4.487 4.120 0.000 0.000 0.298 221 V C -0.699 175.436 176.094 0.068 0.000 1.047 221 V CA -0.864 61.520 62.300 0.141 0.000 0.880 221 V CB 2.008 33.892 31.823 0.101 0.000 1.009 221 V HN 0.365 nan 8.190 nan 0.000 0.429 222 V N 3.279 123.155 119.914 -0.063 0.000 2.577 222 V HA 0.800 4.920 4.120 0.000 0.000 0.303 222 V C -0.420 175.478 176.094 -0.326 0.000 1.042 222 V CA 0.203 62.396 62.300 -0.179 0.000 0.872 222 V CB 2.300 33.993 31.823 -0.217 0.000 0.998 222 V HN 0.825 nan 8.190 nan 0.000 0.423 223 T N 6.031 120.383 114.554 -0.337 0.000 2.797 223 T HA 0.679 5.029 4.350 0.000 0.000 0.279 223 T C -0.501 173.887 174.700 -0.520 0.000 0.991 223 T CA -0.335 61.457 62.100 -0.514 0.000 0.979 223 T CB 1.527 69.912 68.868 -0.805 0.000 0.943 223 T HN 0.739 nan 8.240 nan 0.000 0.444 224 V N 4.706 124.301 119.914 -0.532 0.000 2.513 224 V HA 0.590 4.710 4.120 0.000 0.000 0.299 224 V C -0.333 175.595 176.094 -0.277 0.000 1.035 224 V CA -0.828 61.248 62.300 -0.373 0.000 0.889 224 V CB 1.550 33.141 31.823 -0.388 0.000 0.988 224 V HN 0.769 nan 8.190 nan 0.000 0.440 225 I N 3.498 124.000 120.570 -0.115 0.000 2.465 225 I HA 0.855 5.025 4.170 0.000 0.000 0.291 225 I C 0.087 176.280 176.117 0.128 0.000 1.014 225 I CA -0.342 60.972 61.300 0.025 0.000 1.093 225 I CB 1.933 39.892 38.000 -0.069 0.000 1.267 225 I HN 0.751 nan 8.210 nan 0.000 0.431 226 A N 3.465 126.416 122.820 0.219 0.000 2.569 226 A HA 0.610 4.930 4.320 0.000 0.000 0.290 226 A C 0.477 178.094 177.584 0.055 0.000 1.136 226 A CA -0.412 51.697 52.037 0.121 0.000 0.710 226 A CB 1.361 20.431 19.000 0.117 0.000 1.303 226 A HN 0.624 nan 8.150 nan 0.000 0.413 227 T N 0.695 115.239 114.554 -0.016 0.000 2.833 227 T HA 0.025 4.375 4.350 0.000 0.000 0.269 227 T C 0.384 175.047 174.700 -0.062 0.000 1.054 227 T CA 1.977 64.052 62.100 -0.041 0.000 1.135 227 T CB -0.362 68.469 68.868 -0.062 0.000 0.869 227 T HN 0.778 nan 8.240 nan 0.000 0.466 228 E N -0.170 119.955 120.200 -0.125 0.000 2.388 228 E HA 0.366 4.717 4.350 0.000 0.000 0.280 228 E C -3.430 172.872 176.600 -0.498 0.000 1.019 228 E CA -2.507 53.754 56.400 -0.232 0.000 0.806 228 E CB 0.968 30.554 29.700 -0.191 0.000 1.246 228 E HN -0.177 nan 8.360 nan 0.000 0.443 229 P HA -0.077 nan 4.420 nan 0.000 0.261 229 P C -0.095 176.602 177.300 -1.005 0.000 1.165 229 P CA 0.554 62.607 63.100 -1.745 0.000 0.759 229 P CB 0.387 31.246 31.700 -1.401 0.000 0.772 230 L N 0.975 121.672 121.223 -0.878 0.000 2.638 230 L HA 0.153 4.493 4.340 0.000 0.000 0.232 230 L C 0.757 177.523 176.870 -0.172 0.000 1.099 230 L CA 0.555 55.208 54.840 -0.312 0.000 0.883 230 L CB 0.162 42.164 42.059 -0.096 0.000 1.136 230 L HN 0.334 nan 8.230 nan 0.000 0.492 231 T N -1.010 113.449 114.554 -0.158 0.000 2.885 231 T HA 0.165 4.516 4.350 0.000 0.000 0.285 231 T C -0.828 173.827 174.700 -0.074 0.000 1.019 231 T CA -0.554 61.565 62.100 0.033 0.000 1.010 231 T CB 2.269 71.316 68.868 0.298 0.000 1.022 231 T HN -0.120 nan 8.240 nan 0.000 0.466 232 D N 2.228 122.612 120.400 -0.027 0.000 2.426 232 D HA -0.024 4.616 4.640 0.000 0.000 0.261 232 D C -0.024 176.294 176.300 0.031 0.000 1.245 232 D CA 0.184 54.160 54.000 -0.039 0.000 0.917 232 D CB -0.250 40.538 40.800 -0.020 0.000 1.123 232 D HN 0.371 nan 8.370 nan 0.000 0.508 233 N N 3.515 122.206 118.700 -0.014 0.000 1.670 233 N HA -0.175 4.565 4.740 0.000 0.000 0.343 233 N C 0.357 175.953 175.510 0.143 0.000 1.274 233 N CA 0.952 54.059 53.050 0.096 0.000 0.788 233 N CB 0.439 38.934 38.487 0.013 0.000 1.019 233 N HN 0.581 nan 8.380 nan 0.000 0.515 234 E N 2.054 122.392 120.200 0.230 0.000 3.034 234 E HA 0.132 4.482 4.350 0.000 0.000 0.237 234 E C -0.082 176.541 176.600 0.038 0.000 1.117 234 E CA -0.372 56.083 56.400 0.091 0.000 0.969 234 E CB 0.102 29.833 29.700 0.052 0.000 2.998 234 E HN 0.341 nan 8.360 nan 0.000 0.581 235 N N -0.254 118.419 118.700 -0.046 0.000 2.251 235 N HA 0.126 4.866 4.740 0.000 0.000 0.217 235 N C -1.329 174.082 175.510 -0.164 0.000 1.124 235 N CA -0.251 52.736 53.050 -0.106 0.000 0.843 235 N CB 0.223 38.621 38.487 -0.149 0.000 1.024 235 N HN 0.144 nan 8.380 nan 0.000 0.501 236 W N 1.476 122.690 121.300 -0.143 0.000 2.655 236 W HA 0.094 4.754 4.660 -0.000 0.000 0.333 236 W C 0.219 176.582 176.519 -0.261 0.000 1.382 236 W CA -0.007 57.218 57.345 -0.199 0.000 1.398 236 W CB 0.249 29.618 29.460 -0.152 0.000 1.481 236 W HN -0.161 nan 8.180 nan 0.000 0.526 237 T N 5.658 120.051 114.554 -0.269 0.000 2.806 237 T HA 0.406 4.756 4.350 0.000 0.000 0.290 237 T C 0.063 174.577 174.700 -0.310 0.000 0.966 237 T CA -0.600 61.266 62.100 -0.390 0.000 1.060 237 T CB 0.449 68.867 68.868 -0.750 0.000 0.927 237 T HN 0.053 nan 8.240 nan 0.000 0.485 238 L N 3.761 124.903 121.223 -0.134 0.000 2.289 238 L HA 0.391 4.732 4.340 0.000 0.000 0.285 238 L C 0.652 177.504 176.870 -0.030 0.000 1.049 238 L CA -0.766 54.038 54.840 -0.059 0.000 0.804 238 L CB 0.984 43.019 42.059 -0.039 0.000 1.195 238 L HN 0.500 nan 8.230 nan 0.000 0.428 239 Q N 2.626 122.439 119.800 0.021 0.000 2.259 239 Q HA 0.325 4.665 4.340 0.000 0.000 0.249 239 Q C -0.866 175.130 176.000 -0.006 0.000 0.914 239 Q CA -0.504 55.322 55.803 0.038 0.000 0.904 239 Q CB 1.885 30.678 28.738 0.091 0.000 1.213 239 Q HN 0.537 nan 8.270 nan 0.000 0.428 240 Q N 0.232 120.016 119.800 -0.026 0.000 2.180 240 Q HA 0.339 4.680 4.340 0.000 0.000 0.241 240 Q C -0.485 175.479 176.000 -0.060 0.000 0.970 240 Q CA -0.640 55.143 55.803 -0.034 0.000 0.919 240 Q CB 1.280 30.001 28.738 -0.028 0.000 1.222 240 Q HN 0.489 nan 8.270 nan 0.000 0.482 241 S N -0.420 115.256 115.700 -0.040 0.000 2.546 241 S HA 0.304 4.774 4.470 0.000 0.000 0.290 241 S C 0.970 175.530 174.600 -0.067 0.000 1.290 241 S CA 1.069 59.242 58.200 -0.045 0.000 1.069 241 S CB -0.503 62.704 63.200 0.013 0.000 0.846 241 S HN 0.873 nan 8.310 nan 0.000 0.495 242 G N 3.694 112.392 108.800 -0.171 0.000 2.195 242 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 242 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 242 G C -0.223 174.589 174.900 -0.147 0.000 0.984 242 G CA 0.164 45.194 45.100 -0.116 0.000 0.633 242 G HN 0.710 nan 8.290 nan 0.000 0.525 243 E N 1.098 121.163 120.200 -0.225 0.000 2.259 243 E HA 0.424 4.774 4.350 0.000 0.000 0.281 243 E C 0.478 176.970 176.600 -0.179 0.000 1.037 243 E CA -0.389 55.894 56.400 -0.195 0.000 0.854 243 E CB 0.653 30.260 29.700 -0.156 0.000 1.051 243 E HN 0.549 nan 8.360 nan 0.000 0.409 244 W N 1.539 122.769 121.300 -0.117 0.000 2.799 244 W HA 0.697 5.357 4.660 0.000 0.000 0.349 244 W C -1.424 175.022 176.519 -0.123 0.000 1.100 244 W CA -1.049 56.226 57.345 -0.118 0.000 1.174 244 W CB 0.494 30.029 29.460 0.124 0.000 1.427 244 W HN 0.106 nan 8.180 nan 0.000 0.547 245 V N 3.099 123.062 119.914 0.082 0.000 2.851 245 V HA 0.340 4.460 4.120 0.000 0.000 0.307 245 V C -1.111 174.985 176.094 0.003 0.000 1.129 245 V CA -0.756 61.449 62.300 -0.158 0.000 0.932 245 V CB 2.038 33.600 31.823 -0.435 0.000 1.024 245 V HN 0.468 nan 8.190 nan 0.000 0.426 246 L N 4.107 125.320 121.223 -0.016 0.000 2.305 246 L HA 0.700 5.040 4.340 0.000 0.000 0.284 246 L C -1.169 175.634 176.870 -0.111 0.000 1.013 246 L CA -0.049 54.878 54.840 0.145 0.000 0.819 246 L CB 1.053 43.265 42.059 0.255 0.000 1.227 246 L HN 0.666 nan 8.230 nan 0.000 0.417 247 W N 4.989 126.418 121.300 0.214 0.000 2.578 247 W HA 0.630 5.290 4.660 0.000 0.000 0.353 247 W C -0.993 175.732 176.519 0.343 0.000 1.088 247 W CA 0.123 57.581 57.345 0.187 0.000 1.235 247 W CB 1.382 30.896 29.460 0.090 0.000 1.362 247 W HN 0.477 nan 8.180 nan 0.000 0.592 248 W N 0.728 122.244 121.300 0.359 0.000 4.357 248 W HA 0.361 5.021 4.660 0.001 0.000 0.273 248 W C 0.413 177.044 176.519 0.186 0.000 1.282 248 W CA -1.040 56.450 57.345 0.243 0.000 1.334 248 W CB 0.782 30.372 29.460 0.218 0.000 1.166 248 W HN 0.855 nan 8.180 nan 0.000 0.494 249 G N 2.784 111.904 108.800 0.533 0.000 2.179 249 G HA2 0.128 4.088 3.960 0.000 0.000 0.257 249 G HA3 0.128 4.088 3.960 0.000 0.000 0.257 249 G C 1.301 176.331 174.900 0.217 0.000 1.010 249 G CA 1.708 46.968 45.100 0.266 0.000 0.736 249 G HN 2.265 nan 8.290 nan 0.000 0.513 250 G N -1.803 107.156 108.800 0.264 0.000 2.184 250 G HA2 -0.263 3.698 3.960 0.000 0.000 0.264 250 G HA3 -0.263 3.698 3.960 0.000 0.000 0.264 250 G C 0.158 175.284 174.900 0.377 0.000 0.975 250 G CA 1.099 46.326 45.100 0.211 0.000 0.642 250 G HN 0.951 nan 8.290 nan 0.000 0.536 251 E N -0.139 120.280 120.200 0.365 0.000 2.202 251 E HA 0.534 4.884 4.350 0.000 0.000 0.272 251 E C 0.352 177.034 176.600 0.136 0.000 0.951 251 E CA -0.737 55.814 56.400 0.251 0.000 0.813 251 E CB 2.095 31.861 29.700 0.110 0.000 1.151 251 E HN 0.149 nan 8.360 nan 0.000 0.398 252 V N 3.670 123.481 119.914 -0.172 0.000 2.508 252 V HA -0.025 4.096 4.120 0.000 0.000 0.281 252 V C 1.284 177.249 176.094 -0.215 0.000 1.041 252 V CA 0.069 62.054 62.300 -0.526 0.000 1.016 252 V CB 0.679 32.126 31.823 -0.628 0.000 0.984 252 V HN 0.587 nan 8.190 nan 0.000 0.478 253 L N 4.713 125.850 121.223 -0.145 0.000 2.145 253 L HA 0.577 4.917 4.340 0.000 0.000 0.201 253 L C 0.884 177.737 176.870 -0.029 0.000 1.075 253 L CA 1.704 56.539 54.840 -0.008 0.000 0.773 253 L CB 0.030 42.166 42.059 0.128 0.000 0.936 253 L HN 0.839 nan 8.230 nan 0.000 0.451 254 A N -1.353 121.443 122.820 -0.040 0.000 2.612 254 A HA 0.668 4.988 4.320 0.000 0.000 0.293 254 A C -1.268 176.203 177.584 -0.188 0.000 1.075 254 A CA -0.446 51.587 52.037 -0.006 0.000 0.680 254 A CB 1.342 20.476 19.000 0.223 0.000 1.279 254 A HN 0.106 nan 8.150 nan 0.000 0.411 255 K N 0.000 120.068 120.400 -0.553 0.000 2.780 255 K HA 0.000 4.320 4.320 0.000 0.000 0.191 255 K CA 0.000 55.562 56.287 -1.209 0.000 0.838 255 K CB 0.000 32.090 32.500 -0.683 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543