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 1xw5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMTLGYWNIR GLAHSIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGTHKIT QSNAILRYIA RKHNLCGESE KEQIREDILE DATA SEQUENCE NQFMDSRMQL AKLCYDPDFE KLKPEYLQAL PEMLKLYSQF LGKQPWFLGD DATA SEQUENCE KITFVDFIAY DVLERNQVFE PSCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFTK MAVWGNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.356 177.300 0.094 0.000 1.155 1 P CA 0.000 63.137 63.100 0.062 0.000 0.800 1 P CB 0.000 31.733 31.700 0.056 0.000 0.726 2 M N 1.809 121.483 119.600 0.124 0.000 2.228 2 M HA 0.336 4.822 4.480 0.009 0.000 0.351 2 M C -0.772 175.635 176.300 0.178 0.000 1.233 2 M CA 1.093 56.486 55.300 0.156 0.000 1.129 2 M CB 0.842 33.547 32.600 0.175 0.000 1.604 2 M HN -0.014 nan 8.290 nan 0.000 0.457 3 T N 5.672 120.328 114.554 0.169 0.000 2.792 3 T HA 0.503 4.858 4.350 0.009 0.000 0.280 3 T C -1.117 173.662 174.700 0.132 0.000 0.990 3 T CA -0.606 61.597 62.100 0.171 0.000 0.960 3 T CB 1.101 70.088 68.868 0.198 0.000 0.939 3 T HN 0.532 nan 8.240 nan 0.000 0.439 4 L N 3.836 125.100 121.223 0.069 0.000 2.294 4 L HA 0.763 5.108 4.340 0.009 0.000 0.283 4 L C 0.168 176.885 176.870 -0.254 0.000 1.015 4 L CA -0.096 54.691 54.840 -0.090 0.000 0.831 4 L CB 0.638 42.665 42.059 -0.053 0.000 1.217 4 L HN 0.715 nan 8.230 nan 0.000 0.420 5 G N 3.601 111.959 108.800 -0.736 0.000 2.372 5 G HA2 0.540 4.506 3.960 0.009 0.000 0.323 5 G HA3 0.540 4.506 3.960 0.009 0.000 0.323 5 G C -1.880 172.745 174.900 -0.458 0.000 1.152 5 G CA -0.191 44.410 45.100 -0.832 0.000 0.906 5 G HN 0.585 nan 8.290 nan 0.000 0.460 6 Y N 0.419 120.518 120.300 -0.335 0.000 2.779 6 Y HA 0.440 4.995 4.550 0.008 0.000 0.340 6 Y C -1.051 174.765 175.900 -0.141 0.000 1.252 6 Y CA -1.973 55.944 58.100 -0.305 0.000 1.072 6 Y CB 0.669 39.024 38.460 -0.176 0.000 1.343 6 Y HN 0.665 nan 8.280 nan 0.000 0.450 7 W N 1.858 122.665 121.300 -0.822 0.000 2.089 7 W HA 0.157 4.822 4.660 0.008 0.000 0.355 7 W C 0.837 177.250 176.519 -0.178 0.000 1.305 7 W CA 0.046 57.113 57.345 -0.464 0.000 1.281 7 W CB 0.306 29.389 29.460 -0.629 0.000 1.183 7 W HN 0.496 nan 8.180 nan 0.000 0.604 8 N N 2.753 121.588 118.700 0.224 0.000 3.091 8 N HA 0.129 4.875 4.740 0.009 0.000 0.301 8 N C -0.929 174.648 175.510 0.111 0.000 1.325 8 N CA -0.029 53.107 53.050 0.142 0.000 1.143 8 N CB -0.901 37.657 38.487 0.118 0.000 1.450 8 N HN 0.368 nan 8.380 nan 0.000 0.542 9 I N -3.845 116.818 120.570 0.155 0.000 3.264 9 I HA 0.510 4.685 4.170 0.009 0.000 0.315 9 I C 1.136 177.368 176.117 0.192 0.000 1.154 9 I CA -1.141 60.230 61.300 0.118 0.000 0.962 9 I CB 2.039 40.097 38.000 0.097 0.000 1.265 9 I HN -0.171 nan 8.210 nan 0.000 0.463 10 R N 1.780 122.312 120.500 0.053 0.000 2.056 10 R HA 0.137 4.482 4.340 0.009 0.000 0.227 10 R C 1.415 177.790 176.300 0.126 0.000 1.149 10 R CA 1.701 57.790 56.100 -0.019 0.000 0.937 10 R CB -0.973 29.147 30.300 -0.299 0.000 0.835 10 R HN 1.084 nan 8.270 nan 0.000 0.430 11 G N 1.051 109.919 108.800 0.114 0.000 2.616 11 G HA2 -0.367 3.598 3.960 0.009 0.000 0.361 11 G HA3 -0.367 3.598 3.960 0.009 0.000 0.361 11 G C 0.757 175.712 174.900 0.092 0.000 1.361 11 G CA 0.803 46.040 45.100 0.229 0.000 0.969 11 G HN 0.394 nan 8.290 nan 0.000 0.528 12 L N 1.186 122.403 121.223 -0.011 0.000 2.551 12 L HA 0.221 4.566 4.340 0.009 0.000 0.228 12 L C 2.995 179.634 176.870 -0.384 0.000 1.153 12 L CA 1.020 55.746 54.840 -0.190 0.000 0.851 12 L CB -0.384 41.576 42.059 -0.165 0.000 0.959 12 L HN 0.633 nan 8.230 nan 0.000 0.451 13 A N -1.761 120.725 122.820 -0.557 0.000 2.267 13 A HA -0.087 4.238 4.320 0.009 0.000 0.213 13 A C 1.843 179.411 177.584 -0.028 0.000 1.192 13 A CA 0.145 51.956 52.037 -0.377 0.000 0.851 13 A CB -0.370 18.360 19.000 -0.451 0.000 0.881 13 A HN 0.328 nan 8.150 nan 0.000 0.494 14 H N 0.957 120.005 119.070 -0.038 0.000 2.290 14 H HA -0.109 4.452 4.556 0.009 0.000 0.298 14 H C 2.275 177.698 175.328 0.159 0.000 1.087 14 H CA 2.306 58.412 56.048 0.096 0.000 1.291 14 H CB -0.122 29.699 29.762 0.098 0.000 1.369 14 H HN 0.397 nan 8.280 nan 0.000 0.492 15 S N -0.271 115.506 115.700 0.128 0.000 2.383 15 S HA -0.130 4.345 4.470 0.009 0.000 0.229 15 S C 2.406 177.035 174.600 0.049 0.000 1.030 15 S CA 1.412 59.688 58.200 0.126 0.000 1.002 15 S CB -0.248 63.021 63.200 0.115 0.000 0.829 15 S HN 0.371 nan 8.310 nan 0.000 0.467 16 I N 1.150 121.694 120.570 -0.044 0.000 2.202 16 I HA -0.183 3.993 4.170 0.009 0.000 0.242 16 I C 2.695 178.693 176.117 -0.199 0.000 1.091 16 I CA 1.184 62.398 61.300 -0.144 0.000 1.368 16 I CB -0.304 37.595 38.000 -0.168 0.000 1.058 16 I HN 0.158 nan 8.210 nan 0.000 0.410 17 R N 0.656 121.079 120.500 -0.128 0.000 2.091 17 R HA -0.141 4.205 4.340 0.009 0.000 0.238 17 R C 2.335 178.509 176.300 -0.211 0.000 1.136 17 R CA 1.357 57.364 56.100 -0.155 0.000 0.959 17 R CB -0.445 29.924 30.300 0.115 0.000 0.856 17 R HN 0.318 nan 8.270 nan 0.000 0.437 18 L N 0.192 121.400 121.223 -0.025 0.000 2.046 18 L HA -0.192 4.154 4.340 0.009 0.000 0.208 18 L C 2.372 179.293 176.870 0.085 0.000 1.077 18 L CA 0.738 55.642 54.840 0.107 0.000 0.747 18 L CB -0.424 41.877 42.059 0.402 0.000 0.896 18 L HN 0.177 nan 8.230 nan 0.000 0.432 19 L N -0.303 120.823 121.223 -0.162 0.000 2.046 19 L HA -0.180 4.165 4.340 0.009 0.000 0.208 19 L C 2.317 178.969 176.870 -0.363 0.000 1.077 19 L CA 1.643 56.109 54.840 -0.622 0.000 0.747 19 L CB -0.336 41.258 42.059 -0.774 0.000 0.896 19 L HN 0.090 nan 8.230 nan 0.000 0.432 20 L N -0.786 120.222 121.223 -0.359 0.000 2.046 20 L HA -0.184 4.162 4.340 0.009 0.000 0.208 20 L C 2.636 179.366 176.870 -0.233 0.000 1.077 20 L CA 1.126 55.737 54.840 -0.382 0.000 0.747 20 L CB -0.717 40.879 42.059 -0.772 0.000 0.896 20 L HN 0.275 nan 8.230 nan 0.000 0.432 21 E N -0.619 119.444 120.200 -0.229 0.000 2.047 21 E HA -0.250 4.106 4.350 0.009 0.000 0.191 21 E C 2.028 178.556 176.600 -0.120 0.000 0.987 21 E CA 1.354 57.645 56.400 -0.182 0.000 0.799 21 E CB -0.413 29.038 29.700 -0.414 0.000 0.752 21 E HN 0.488 nan 8.360 nan 0.000 0.449 22 Y N 2.166 122.358 120.300 -0.180 0.000 2.165 22 Y HA -0.219 4.336 4.550 0.009 0.000 0.286 22 Y C 2.394 178.169 175.900 -0.207 0.000 1.155 22 Y CA 2.387 60.406 58.100 -0.136 0.000 1.164 22 Y CB -0.390 38.093 38.460 0.037 0.000 0.978 22 Y HN 0.076 nan 8.280 nan 0.000 0.513 23 T N -2.815 111.578 114.554 -0.269 0.000 3.160 23 T HA 0.009 4.364 4.350 0.009 0.000 0.257 23 T C 0.670 175.111 174.700 -0.432 0.000 1.147 23 T CA 0.756 62.538 62.100 -0.530 0.000 1.064 23 T CB -0.526 67.821 68.868 -0.870 0.000 0.949 23 T HN 0.446 nan 8.240 nan 0.000 0.526 24 D N 0.570 120.811 120.400 -0.266 0.000 2.723 24 D HA -0.153 4.493 4.640 0.009 0.000 0.236 24 D C -0.517 175.733 176.300 -0.083 0.000 1.138 24 D CA 0.329 54.237 54.000 -0.153 0.000 0.676 24 D CB -1.622 39.083 40.800 -0.159 0.000 1.069 24 D HN 0.492 nan 8.370 nan 0.000 0.430 25 S N -0.325 115.341 115.700 -0.057 0.000 2.592 25 S HA 0.350 4.825 4.470 0.009 0.000 0.271 25 S C 0.156 174.849 174.600 0.156 0.000 1.326 25 S CA -0.178 58.048 58.200 0.044 0.000 1.024 25 S CB 1.624 64.832 63.200 0.014 0.000 0.921 25 S HN 0.315 nan 8.310 nan 0.000 0.527 26 S N 2.551 118.331 115.700 0.133 0.000 2.411 26 S HA 0.573 5.048 4.470 0.009 0.000 0.294 26 S C -1.000 173.712 174.600 0.187 0.000 1.115 26 S CA -0.619 57.642 58.200 0.102 0.000 1.071 26 S CB -0.563 62.669 63.200 0.053 0.000 0.967 26 S HN 0.595 nan 8.310 nan 0.000 0.488 27 Y N 1.641 121.937 120.300 -0.007 0.000 2.670 27 Y HA 0.760 5.316 4.550 0.009 0.000 0.334 27 Y C -1.147 174.756 175.900 0.005 0.000 1.185 27 Y CA -1.274 56.827 58.100 0.003 0.000 1.053 27 Y CB 0.674 39.130 38.460 -0.006 0.000 1.298 27 Y HN 0.591 nan 8.280 nan 0.000 0.459 28 E N 0.319 120.530 120.200 0.018 0.000 2.393 28 E HA 0.609 4.964 4.350 0.009 0.000 0.273 28 E C -1.686 174.984 176.600 0.117 0.000 0.918 28 E CA -1.189 55.176 56.400 -0.057 0.000 0.773 28 E CB 3.102 32.788 29.700 -0.022 0.000 1.275 28 E HN 0.710 nan 8.360 nan 0.000 0.451 29 E N 0.767 121.005 120.200 0.064 0.000 2.199 29 E HA 0.267 4.622 4.350 0.009 0.000 0.269 29 E C -0.939 175.647 176.600 -0.024 0.000 0.899 29 E CA -1.185 55.257 56.400 0.069 0.000 0.772 29 E CB 1.834 31.601 29.700 0.111 0.000 1.155 29 E HN 0.146 nan 8.360 nan 0.000 0.408 30 K N 3.544 123.886 120.400 -0.097 0.000 2.299 30 K HA 0.217 4.542 4.320 0.009 0.000 0.268 30 K C -0.991 175.361 176.600 -0.414 0.000 1.075 30 K CA -0.352 55.801 56.287 -0.223 0.000 0.936 30 K CB 0.370 32.776 32.500 -0.156 0.000 1.228 30 K HN 0.411 nan 8.250 nan 0.000 0.454 31 K N 3.432 123.637 120.400 -0.325 0.000 2.172 31 K HA 0.256 4.582 4.320 0.009 0.000 0.276 31 K C -0.663 175.726 176.600 -0.352 0.000 1.013 31 K CA -0.582 55.552 56.287 -0.255 0.000 0.913 31 K CB 0.902 33.366 32.500 -0.060 0.000 1.055 31 K HN 0.265 nan 8.250 nan 0.000 0.461 32 Y N 0.374 120.669 120.300 -0.009 0.000 2.364 32 Y HA 0.237 4.793 4.550 0.010 0.000 0.340 32 Y C 0.180 176.247 175.900 0.278 0.000 0.975 32 Y CA -0.792 57.343 58.100 0.059 0.000 1.089 32 Y CB 2.149 40.472 38.460 -0.227 0.000 1.192 32 Y HN 0.428 nan 8.280 nan 0.000 0.454 33 T N 4.930 119.748 114.554 0.439 0.000 2.758 33 T HA 0.359 4.715 4.350 0.009 0.000 0.285 33 T C -0.220 174.701 174.700 0.369 0.000 0.981 33 T CA -0.680 61.629 62.100 0.347 0.000 0.965 33 T CB 0.588 69.570 68.868 0.189 0.000 0.927 33 T HN 0.594 nan 8.240 nan 0.000 0.448 34 M N 2.833 122.565 119.600 0.220 0.000 2.250 34 M HA 0.512 4.997 4.480 0.009 0.000 0.344 34 M C 0.753 177.084 176.300 0.052 0.000 1.150 34 M CA -0.229 55.081 55.300 0.017 0.000 1.147 34 M CB 0.418 32.769 32.600 -0.415 0.000 1.498 34 M HN 0.741 nan 8.290 nan 0.000 0.461 35 G N 2.822 111.664 108.800 0.069 0.000 2.572 35 G HA2 0.217 4.183 3.960 0.009 0.000 0.261 35 G HA3 0.217 4.183 3.960 0.009 0.000 0.261 35 G C -0.616 174.286 174.900 0.005 0.000 1.197 35 G CA -0.746 44.377 45.100 0.038 0.000 0.870 35 G HN 0.808 nan 8.290 nan 0.000 0.548 36 D N -0.038 120.328 120.400 -0.056 0.000 2.414 36 D HA 0.380 5.026 4.640 0.009 0.000 0.251 36 D C 0.856 176.914 176.300 -0.403 0.000 1.252 36 D CA 0.050 53.973 54.000 -0.128 0.000 0.999 36 D CB 0.724 41.460 40.800 -0.106 0.000 1.093 36 D HN 0.517 nan 8.370 nan 0.000 0.515 37 A N 1.029 123.507 122.820 -0.571 0.000 2.466 37 A HA 0.215 4.540 4.320 0.009 0.000 0.238 37 A C -1.152 176.166 177.584 -0.443 0.000 1.074 37 A CA -0.648 50.851 52.037 -0.897 0.000 0.774 37 A CB -0.098 18.619 19.000 -0.471 0.000 1.015 37 A HN 0.485 nan 8.150 nan 0.000 0.498 38 P HA 0.042 nan 4.420 nan 0.000 0.245 38 P C -0.062 176.989 177.300 -0.415 0.000 1.203 38 P CA 0.452 63.303 63.100 -0.414 0.000 0.792 38 P CB 0.344 31.946 31.700 -0.163 0.000 0.997 39 D N 0.087 120.297 120.400 -0.317 0.000 2.144 39 D HA -0.120 4.526 4.640 0.009 0.000 0.200 39 D C 0.376 176.656 176.300 -0.034 0.000 0.978 39 D CA 0.732 54.653 54.000 -0.132 0.000 0.833 39 D CB -0.906 39.850 40.800 -0.074 0.000 0.961 39 D HN 0.224 nan 8.370 nan 0.000 0.470 40 Y N 0.485 120.772 120.300 -0.021 0.000 3.078 40 Y HA -0.258 4.298 4.550 0.009 0.000 0.202 40 Y C 0.013 175.900 175.900 -0.021 0.000 1.322 40 Y CA -0.265 57.806 58.100 -0.047 0.000 1.118 40 Y CB -2.040 36.381 38.460 -0.064 0.000 1.343 40 Y HN -0.062 nan 8.280 nan 0.000 0.499 41 D N 0.963 121.422 120.400 0.098 0.000 2.581 41 D HA 0.018 4.663 4.640 0.009 0.000 0.238 41 D C 0.908 177.310 176.300 0.171 0.000 1.145 41 D CA 0.661 54.730 54.000 0.115 0.000 0.866 41 D CB 0.651 41.504 40.800 0.088 0.000 1.151 41 D HN 0.408 nan 8.370 nan 0.000 0.500 42 R N 1.683 122.314 120.500 0.218 0.000 2.472 42 R HA 0.065 4.410 4.340 0.009 0.000 0.279 42 R C 1.981 178.491 176.300 0.350 0.000 0.953 42 R CA 0.318 56.647 56.100 0.381 0.000 1.088 42 R CB 0.295 30.848 30.300 0.422 0.000 1.197 42 R HN 0.484 nan 8.270 nan 0.000 0.536 43 S N 0.615 116.448 115.700 0.222 0.000 2.402 43 S HA -0.299 4.176 4.470 0.009 0.000 0.233 43 S C 1.932 176.634 174.600 0.169 0.000 1.030 43 S CA 1.081 59.373 58.200 0.154 0.000 1.003 43 S CB -0.123 63.145 63.200 0.113 0.000 0.813 43 S HN 0.356 nan 8.310 nan 0.000 0.477 44 Q N -0.104 119.852 119.800 0.259 0.000 2.135 44 Q HA -0.142 4.203 4.340 0.009 0.000 0.204 44 Q C 1.871 178.076 176.000 0.342 0.000 0.981 44 Q CA 1.741 57.736 55.803 0.321 0.000 0.856 44 Q CB -0.201 28.779 28.738 0.404 0.000 0.902 44 Q HN 0.922 nan 8.270 nan 0.000 0.425 45 W N -0.067 121.180 121.300 -0.089 0.000 2.526 45 W HA -0.047 4.617 4.660 0.007 0.000 0.294 45 W C 1.196 177.534 176.519 -0.303 0.000 1.181 45 W CA 0.279 57.237 57.345 -0.645 0.000 1.373 45 W CB -0.096 28.751 29.460 -1.020 0.000 1.112 45 W HN 0.087 nan 8.180 nan 0.000 0.545 46 L N 1.850 122.848 121.223 -0.374 0.000 2.187 46 L HA -0.260 4.085 4.340 0.009 0.000 0.213 46 L C 1.907 178.620 176.870 -0.261 0.000 1.100 46 L CA 1.138 55.717 54.840 -0.434 0.000 0.765 46 L CB -1.027 40.971 42.059 -0.101 0.000 0.904 46 L HN 0.020 nan 8.230 nan 0.000 0.437 47 N N 0.611 119.235 118.700 -0.127 0.000 2.512 47 N HA -0.141 4.604 4.740 0.009 0.000 0.183 47 N C 1.175 176.643 175.510 -0.068 0.000 1.073 47 N CA 1.106 54.129 53.050 -0.045 0.000 0.911 47 N CB 0.086 38.590 38.487 0.028 0.000 0.964 47 N HN 0.659 nan 8.380 nan 0.000 0.447 48 E N -1.060 119.036 120.200 -0.173 0.000 2.743 48 E HA 0.107 4.463 4.350 0.009 0.000 0.222 48 E C 1.255 177.618 176.600 -0.395 0.000 0.959 48 E CA -0.224 56.084 56.400 -0.153 0.000 1.198 48 E CB 0.078 29.791 29.700 0.022 0.000 1.100 48 E HN 0.002 nan 8.360 nan 0.000 0.518 49 K N 1.218 121.107 120.400 -0.852 0.000 2.074 49 K HA -0.130 4.196 4.320 0.009 0.000 0.209 49 K C 0.517 176.546 176.600 -0.951 0.000 1.048 49 K CA 1.698 57.106 56.287 -1.465 0.000 0.926 49 K CB -0.155 31.158 32.500 -1.978 0.000 0.713 49 K HN 0.168 nan 8.250 nan 0.000 0.444 50 F N 0.406 120.143 119.950 -0.354 0.000 2.660 50 F HA 0.224 4.755 4.527 0.007 0.000 0.302 50 F C 0.753 176.453 175.800 -0.166 0.000 1.103 50 F CA -0.038 57.831 58.000 -0.218 0.000 1.340 50 F CB 0.622 39.516 39.000 -0.177 0.000 1.048 50 F HN -0.109 nan 8.300 nan 0.000 0.551 51 K N -0.080 120.285 120.400 -0.059 0.000 2.438 51 K HA 0.307 4.633 4.320 0.009 0.000 0.205 51 K C 1.005 177.560 176.600 -0.074 0.000 1.033 51 K CA 0.113 56.374 56.287 -0.043 0.000 1.089 51 K CB 0.454 32.936 32.500 -0.030 0.000 0.857 51 K HN 0.330 nan 8.250 nan 0.000 0.522 52 L N -0.198 120.947 121.223 -0.130 0.000 2.585 52 L HA 0.202 4.547 4.340 0.009 0.000 0.226 52 L C 1.075 177.867 176.870 -0.130 0.000 1.113 52 L CA 0.257 55.002 54.840 -0.159 0.000 0.876 52 L CB 0.358 42.233 42.059 -0.306 0.000 1.072 52 L HN 0.425 nan 8.230 nan 0.000 0.468 53 G N 0.760 109.500 108.800 -0.099 0.000 2.143 53 G HA2 -0.271 3.694 3.960 0.009 0.000 0.249 53 G HA3 -0.271 3.694 3.960 0.009 0.000 0.249 53 G C 0.214 175.060 174.900 -0.090 0.000 0.981 53 G CA -0.203 44.849 45.100 -0.081 0.000 0.665 53 G HN 0.210 nan 8.290 nan 0.000 0.528 54 L N 0.758 121.917 121.223 -0.107 0.000 2.367 54 L HA 0.268 4.614 4.340 0.009 0.000 0.275 54 L C 1.376 178.189 176.870 -0.095 0.000 1.129 54 L CA -0.588 54.204 54.840 -0.080 0.000 0.839 54 L CB 0.516 42.532 42.059 -0.073 0.000 1.133 54 L HN 0.032 nan 8.230 nan 0.000 0.453 55 D N 2.404 122.741 120.400 -0.105 0.000 2.144 55 D HA -0.106 4.540 4.640 0.009 0.000 0.200 55 D C 0.137 176.091 176.300 -0.576 0.000 0.978 55 D CA 1.904 55.713 54.000 -0.320 0.000 0.833 55 D CB 0.155 40.789 40.800 -0.276 0.000 0.961 55 D HN 0.311 nan 8.370 nan 0.000 0.470 56 F N 0.325 120.284 119.950 0.015 0.000 2.660 56 F HA 0.306 4.834 4.527 0.002 0.000 0.352 56 F C -2.367 173.452 175.800 0.033 0.000 1.257 56 F CA -2.156 55.863 58.000 0.032 0.000 1.200 56 F CB 1.397 40.418 39.000 0.035 0.000 1.473 56 F HN -0.365 nan 8.300 nan 0.000 0.561 57 P HA -0.042 nan 4.420 nan 0.000 0.259 57 P C -0.242 177.190 177.300 0.220 0.000 1.163 57 P CA 0.791 63.918 63.100 0.045 0.000 0.760 57 P CB 0.393 31.905 31.700 -0.313 0.000 0.762 58 N N 2.459 121.367 118.700 0.346 0.000 3.185 58 N HA 0.391 5.137 4.740 0.009 0.000 0.238 58 N C -2.014 173.509 175.510 0.021 0.000 1.451 58 N CA -0.545 52.653 53.050 0.247 0.000 0.888 58 N CB 0.934 39.521 38.487 0.167 0.000 1.413 58 N HN 0.074 nan 8.380 nan 0.000 0.511 59 L N 2.066 123.167 121.223 -0.204 0.000 2.341 59 L HA 0.615 4.961 4.340 0.009 0.000 0.278 59 L C -1.984 174.925 176.870 0.065 0.000 1.005 59 L CA -1.535 53.130 54.840 -0.292 0.000 0.818 59 L CB 2.331 43.884 42.059 -0.842 0.000 1.259 59 L HN 0.451 nan 8.230 nan 0.000 0.418 60 P HA 0.253 nan 4.420 nan 0.000 0.278 60 P C -1.788 175.495 177.300 -0.028 0.000 1.258 60 P CA -0.233 62.821 63.100 -0.076 0.000 0.811 60 P CB 1.099 32.628 31.700 -0.286 0.000 1.063 61 Y N -0.486 119.793 120.300 -0.034 0.000 2.553 61 Y HA 0.756 5.311 4.550 0.009 0.000 0.347 61 Y C -1.802 174.100 175.900 0.003 0.000 1.019 61 Y CA -1.844 56.253 58.100 -0.005 0.000 1.032 61 Y CB 1.115 39.600 38.460 0.042 0.000 1.284 61 Y HN 0.250 nan 8.280 nan 0.000 0.466 62 L N 3.897 125.260 121.223 0.234 0.000 2.409 62 L HA 0.689 5.035 4.340 0.009 0.000 0.272 62 L C -1.717 175.262 176.870 0.182 0.000 0.980 62 L CA -0.679 54.251 54.840 0.150 0.000 0.826 62 L CB 1.487 43.570 42.059 0.040 0.000 1.268 62 L HN 0.770 nan 8.230 nan 0.000 0.407 63 I N 4.292 124.993 120.570 0.218 0.000 2.355 63 I HA 0.354 4.530 4.170 0.009 0.000 0.288 63 I C -0.967 175.235 176.117 0.141 0.000 0.999 63 I CA -0.263 61.133 61.300 0.159 0.000 1.163 63 I CB 1.568 39.672 38.000 0.174 0.000 1.316 63 I HN 0.542 nan 8.210 nan 0.000 0.454 64 D N 5.880 126.360 120.400 0.134 0.000 2.400 64 D HA 0.468 5.114 4.640 0.009 0.000 0.272 64 D C 0.511 176.930 176.300 0.198 0.000 1.220 64 D CA 0.516 54.620 54.000 0.173 0.000 0.897 64 D CB 0.760 41.707 40.800 0.245 0.000 1.134 64 D HN 0.768 nan 8.370 nan 0.000 0.507 65 G N 2.552 111.438 108.800 0.145 0.000 2.561 65 G HA2 -0.384 3.581 3.960 0.009 0.000 0.289 65 G HA3 -0.384 3.581 3.960 0.009 0.000 0.289 65 G C 1.205 176.163 174.900 0.096 0.000 1.169 65 G CA 0.809 45.986 45.100 0.128 0.000 0.980 65 G HN 0.776 nan 8.290 nan 0.000 0.550 66 T N -1.705 112.894 114.554 0.075 0.000 3.118 66 T HA 0.129 4.485 4.350 0.009 0.000 0.260 66 T C 0.923 175.532 174.700 -0.151 0.000 1.139 66 T CA 1.539 63.603 62.100 -0.059 0.000 1.085 66 T CB -0.274 68.519 68.868 -0.125 0.000 0.934 66 T HN 0.710 nan 8.240 nan 0.000 0.518 67 H N 2.124 121.182 119.070 -0.020 0.000 2.846 67 H HA 0.390 4.952 4.556 0.009 0.000 0.278 67 H C -0.400 174.855 175.328 -0.122 0.000 1.117 67 H CA -0.267 55.724 56.048 -0.095 0.000 1.406 67 H CB 0.508 30.180 29.762 -0.150 0.000 1.445 67 H HN 0.358 nan 8.280 nan 0.000 0.469 68 K N 4.548 124.928 120.400 -0.033 0.000 2.339 68 K HA 0.460 4.786 4.320 0.009 0.000 0.264 68 K C -0.371 176.208 176.600 -0.035 0.000 0.986 68 K CA -0.286 55.986 56.287 -0.024 0.000 0.866 68 K CB 1.613 34.091 32.500 -0.036 0.000 1.103 68 K HN 0.430 nan 8.250 nan 0.000 0.441 69 I N 2.256 122.808 120.570 -0.029 0.000 2.465 69 I HA 0.298 4.473 4.170 0.009 0.000 0.291 69 I C 0.288 176.439 176.117 0.056 0.000 1.014 69 I CA -0.688 60.594 61.300 -0.030 0.000 1.093 69 I CB 2.189 40.090 38.000 -0.166 0.000 1.267 69 I HN 0.640 nan 8.210 nan 0.000 0.431 70 T N 1.431 116.029 114.554 0.073 0.000 2.905 70 T HA 0.564 4.919 4.350 0.009 0.000 0.283 70 T C -0.750 173.971 174.700 0.036 0.000 1.031 70 T CA -0.684 61.473 62.100 0.094 0.000 1.002 70 T CB 1.695 70.650 68.868 0.145 0.000 1.200 70 T HN 0.494 nan 8.240 nan 0.000 0.560 71 Q N 0.400 120.215 119.800 0.024 0.000 2.476 71 Q HA -0.138 4.207 4.340 0.009 0.000 0.256 71 Q C 1.286 177.271 176.000 -0.025 0.000 1.269 71 Q CA 0.693 56.493 55.803 -0.006 0.000 0.627 71 Q CB -1.641 27.083 28.738 -0.024 0.000 0.751 71 Q HN 1.231 nan 8.270 nan 0.000 0.317 72 S N 1.404 117.083 115.700 -0.035 0.000 2.389 72 S HA -0.274 4.201 4.470 0.009 0.000 0.231 72 S C 1.274 175.845 174.600 -0.048 0.000 1.052 72 S CA 1.691 59.856 58.200 -0.058 0.000 1.053 72 S CB -0.010 63.151 63.200 -0.066 0.000 0.886 72 S HN 0.629 nan 8.310 nan 0.000 0.456 73 N N 2.613 121.300 118.700 -0.023 0.000 2.120 73 N HA 0.066 4.812 4.740 0.009 0.000 0.188 73 N C 2.006 177.459 175.510 -0.095 0.000 1.024 73 N CA 1.547 54.583 53.050 -0.023 0.000 0.852 73 N CB -0.998 37.507 38.487 0.029 0.000 1.003 73 N HN 0.646 nan 8.380 nan 0.000 0.424 74 A N 0.849 123.630 122.820 -0.065 0.000 1.969 74 A HA -0.018 4.307 4.320 0.009 0.000 0.218 74 A C 2.301 179.848 177.584 -0.060 0.000 1.169 74 A CA 0.748 52.746 52.037 -0.065 0.000 0.635 74 A CB -0.496 18.482 19.000 -0.038 0.000 0.810 74 A HN 0.211 nan 8.150 nan 0.000 0.445 75 I N -0.643 119.890 120.570 -0.060 0.000 2.286 75 I HA -0.210 3.966 4.170 0.009 0.000 0.245 75 I C 2.327 178.405 176.117 -0.064 0.000 1.104 75 I CA 0.901 62.180 61.300 -0.035 0.000 1.397 75 I CB -0.303 37.664 38.000 -0.054 0.000 1.072 75 I HN 0.264 nan 8.210 nan 0.000 0.417 76 L N 0.264 121.398 121.223 -0.148 0.000 2.046 76 L HA -0.201 4.144 4.340 0.009 0.000 0.208 76 L C 2.772 179.390 176.870 -0.420 0.000 1.077 76 L CA 1.499 56.196 54.840 -0.238 0.000 0.747 76 L CB -0.510 41.442 42.059 -0.177 0.000 0.896 76 L HN 0.149 nan 8.230 nan 0.000 0.432 77 R N -1.407 118.768 120.500 -0.541 0.000 2.075 77 R HA -0.205 4.141 4.340 0.009 0.000 0.232 77 R C 2.304 178.462 176.300 -0.236 0.000 1.126 77 R CA 1.583 57.327 56.100 -0.594 0.000 0.963 77 R CB -0.526 29.490 30.300 -0.473 0.000 0.858 77 R HN 0.265 nan 8.270 nan 0.000 0.435 78 Y N 1.582 121.744 120.300 -0.229 0.000 2.097 78 Y HA -0.212 4.343 4.550 0.010 0.000 0.282 78 Y C 1.922 177.735 175.900 -0.145 0.000 1.152 78 Y CA 1.499 59.506 58.100 -0.155 0.000 1.136 78 Y CB -0.276 38.114 38.460 -0.116 0.000 0.975 78 Y HN -0.078 nan 8.280 nan 0.000 0.498 79 I N 0.085 120.548 120.570 -0.178 0.000 2.252 79 I HA -0.296 3.880 4.170 0.009 0.000 0.245 79 I C 2.689 178.731 176.117 -0.124 0.000 1.102 79 I CA 1.171 62.350 61.300 -0.202 0.000 1.385 79 I CB -0.798 37.132 38.000 -0.116 0.000 1.064 79 I HN 0.335 nan 8.210 nan 0.000 0.414 80 A N 0.878 123.610 122.820 -0.148 0.000 1.908 80 A HA -0.212 4.113 4.320 0.009 0.000 0.218 80 A C 2.384 179.936 177.584 -0.053 0.000 1.181 80 A CA 1.490 53.489 52.037 -0.063 0.000 0.627 80 A CB -0.609 18.364 19.000 -0.046 0.000 0.818 80 A HN 0.310 nan 8.150 nan 0.000 0.445 81 R N -0.712 119.708 120.500 -0.132 0.000 2.152 81 R HA -0.099 4.246 4.340 0.009 0.000 0.232 81 R C 2.044 178.223 176.300 -0.202 0.000 1.117 81 R CA 1.441 57.464 56.100 -0.129 0.000 0.981 81 R CB -0.198 30.021 30.300 -0.134 0.000 0.870 81 R HN 0.509 nan 8.270 nan 0.000 0.451 82 K N -0.301 119.901 120.400 -0.331 0.000 2.366 82 K HA -0.054 4.271 4.320 0.009 0.000 0.198 82 K C 0.456 176.634 176.600 -0.703 0.000 1.044 82 K CA 0.782 56.742 56.287 -0.545 0.000 0.973 82 K CB 0.346 32.414 32.500 -0.721 0.000 0.767 82 K HN 0.316 nan 8.250 nan 0.000 0.475 83 H N -0.846 118.156 119.070 -0.113 0.000 2.750 83 H HA 0.077 4.639 4.556 0.009 0.000 0.252 83 H C -0.623 174.693 175.328 -0.020 0.000 1.176 83 H CA -0.201 55.807 56.048 -0.066 0.000 0.987 83 H CB 0.041 29.764 29.762 -0.064 0.000 1.810 83 H HN 0.287 nan 8.280 nan 0.000 0.630 84 N N 1.458 120.187 118.700 0.049 0.000 2.738 84 N HA -0.181 4.565 4.740 0.009 0.000 0.249 84 N C -0.676 174.889 175.510 0.092 0.000 1.047 84 N CA -0.027 53.058 53.050 0.058 0.000 0.707 84 N CB -0.815 37.702 38.487 0.051 0.000 0.937 84 N HN 0.337 nan 8.380 nan 0.000 0.545 85 L N 0.686 121.974 121.223 0.108 0.000 3.154 85 L HA 0.382 4.728 4.340 0.009 0.000 0.266 85 L C -0.419 176.577 176.870 0.210 0.000 1.300 85 L CA -0.391 54.530 54.840 0.134 0.000 1.028 85 L CB 0.588 42.716 42.059 0.114 0.000 1.412 85 L HN 0.259 nan 8.230 nan 0.000 0.564 86 C N -0.951 118.459 119.300 0.183 0.000 2.971 86 C HA 0.714 5.179 4.460 0.009 0.000 0.310 86 C C 1.021 176.098 174.990 0.144 0.000 1.285 86 C CA -1.137 58.025 59.018 0.240 0.000 1.593 86 C CB 1.463 29.346 27.740 0.239 0.000 2.076 86 C HN 0.537 nan 8.230 nan 0.000 0.472 87 G N 0.635 109.514 108.800 0.132 0.000 2.441 87 G HA2 0.368 4.334 3.960 0.009 0.000 0.243 87 G HA3 0.368 4.334 3.960 0.009 0.000 0.243 87 G C 0.162 175.115 174.900 0.089 0.000 1.281 87 G CA 0.171 45.328 45.100 0.095 0.000 0.854 87 G HN 0.908 nan 8.290 nan 0.000 0.560 88 E N 0.200 120.443 120.200 0.072 0.000 2.207 88 E HA 0.045 4.400 4.350 0.009 0.000 0.197 88 E C 1.764 178.396 176.600 0.052 0.000 0.914 88 E CA 0.407 56.843 56.400 0.060 0.000 0.914 88 E CB 0.217 29.949 29.700 0.053 0.000 0.893 88 E HN 0.581 nan 8.360 nan 0.000 0.479 89 S N 0.935 116.665 115.700 0.049 0.000 2.624 89 S HA 0.042 4.518 4.470 0.009 0.000 0.263 89 S C 1.097 175.725 174.600 0.046 0.000 1.287 89 S CA -0.413 57.812 58.200 0.042 0.000 0.990 89 S CB 1.626 64.848 63.200 0.036 0.000 0.950 89 S HN 0.073 nan 8.310 nan 0.000 0.561 90 E N 1.177 121.401 120.200 0.040 0.000 2.085 90 E HA -0.167 4.189 4.350 0.009 0.000 0.194 90 E C 1.727 178.355 176.600 0.047 0.000 0.994 90 E CA 1.813 58.239 56.400 0.042 0.000 0.801 90 E CB -0.315 29.406 29.700 0.035 0.000 0.743 90 E HN 0.731 nan 8.360 nan 0.000 0.453 91 K N 0.029 120.454 120.400 0.042 0.000 2.057 91 K HA -0.147 4.179 4.320 0.009 0.000 0.207 91 K C 2.276 178.911 176.600 0.058 0.000 1.049 91 K CA 1.565 57.879 56.287 0.045 0.000 0.931 91 K CB -0.136 32.382 32.500 0.029 0.000 0.714 91 K HN 0.248 nan 8.250 nan 0.000 0.440 92 E N 0.831 121.064 120.200 0.056 0.000 2.077 92 E HA -0.211 4.145 4.350 0.009 0.000 0.193 92 E C 2.152 178.800 176.600 0.080 0.000 0.989 92 E CA 1.131 57.572 56.400 0.068 0.000 0.800 92 E CB 0.046 29.784 29.700 0.064 0.000 0.746 92 E HN 0.312 nan 8.360 nan 0.000 0.452 93 Q N 0.239 120.085 119.800 0.077 0.000 2.124 93 Q HA -0.141 4.204 4.340 0.009 0.000 0.202 93 Q C 2.232 178.283 176.000 0.086 0.000 0.977 93 Q CA 0.988 56.842 55.803 0.085 0.000 0.850 93 Q CB -0.051 28.734 28.738 0.079 0.000 0.901 93 Q HN 0.359 nan 8.270 nan 0.000 0.429 94 I N 0.228 120.847 120.570 0.082 0.000 2.202 94 I HA -0.273 3.902 4.170 0.009 0.000 0.242 94 I C 2.325 178.513 176.117 0.118 0.000 1.091 94 I CA 1.155 62.507 61.300 0.086 0.000 1.368 94 I CB -0.214 37.834 38.000 0.080 0.000 1.058 94 I HN 0.128 nan 8.210 nan 0.000 0.410 95 R N 0.492 121.091 120.500 0.164 0.000 2.096 95 R HA -0.217 4.129 4.340 0.009 0.000 0.235 95 R C 2.233 178.649 176.300 0.192 0.000 1.127 95 R CA 1.612 57.885 56.100 0.288 0.000 0.968 95 R CB -0.344 30.127 30.300 0.285 0.000 0.861 95 R HN 0.428 nan 8.270 nan 0.000 0.440 96 E N 0.886 121.151 120.200 0.108 0.000 2.058 96 E HA -0.220 4.136 4.350 0.009 0.000 0.194 96 E C 1.160 177.781 176.600 0.035 0.000 0.997 96 E CA 1.779 58.188 56.400 0.016 0.000 0.801 96 E CB 0.087 29.794 29.700 0.012 0.000 0.746 96 E HN 0.214 nan 8.360 nan 0.000 0.450 97 D N 0.384 120.827 120.400 0.073 0.000 2.097 97 D HA -0.137 4.509 4.640 0.009 0.000 0.197 97 D C 2.100 178.417 176.300 0.028 0.000 0.984 97 D CA 0.995 55.038 54.000 0.071 0.000 0.826 97 D CB -0.230 40.610 40.800 0.067 0.000 0.973 97 D HN 0.315 nan 8.370 nan 0.000 0.460 98 I N 0.551 121.121 120.570 0.001 0.000 2.179 98 I HA -0.237 3.938 4.170 0.009 0.000 0.242 98 I C 2.437 178.467 176.117 -0.144 0.000 1.088 98 I CA 0.755 62.006 61.300 -0.081 0.000 1.357 98 I CB -0.165 37.760 38.000 -0.125 0.000 1.051 98 I HN -0.021 nan 8.210 nan 0.000 0.409 99 L N 0.290 121.436 121.223 -0.128 0.000 2.046 99 L HA -0.237 4.109 4.340 0.009 0.000 0.208 99 L C 2.627 179.499 176.870 0.002 0.000 1.077 99 L CA 1.447 56.183 54.840 -0.174 0.000 0.747 99 L CB -0.626 41.401 42.059 -0.053 0.000 0.896 99 L HN 0.328 nan 8.230 nan 0.000 0.432 100 E N 0.502 120.743 120.200 0.067 0.000 2.049 100 E HA -0.258 4.097 4.350 0.009 0.000 0.198 100 E C 1.900 178.571 176.600 0.119 0.000 1.007 100 E CA 1.657 58.145 56.400 0.148 0.000 0.809 100 E CB 0.044 29.855 29.700 0.186 0.000 0.749 100 E HN 0.502 nan 8.360 nan 0.000 0.450 101 N N 0.028 118.758 118.700 0.051 0.000 2.216 101 N HA -0.164 4.582 4.740 0.009 0.000 0.183 101 N C 1.957 177.464 175.510 -0.004 0.000 1.017 101 N CA 0.970 54.035 53.050 0.025 0.000 0.861 101 N CB -0.196 38.291 38.487 0.001 0.000 0.986 101 N HN 0.182 nan 8.380 nan 0.000 0.428 102 Q N 0.628 120.383 119.800 -0.074 0.000 2.050 102 Q HA -0.033 4.312 4.340 0.009 0.000 0.202 102 Q C 1.613 177.595 176.000 -0.030 0.000 0.980 102 Q CA 1.421 57.143 55.803 -0.135 0.000 0.840 102 Q CB -0.338 28.213 28.738 -0.311 0.000 0.898 102 Q HN 0.181 nan 8.270 nan 0.000 0.424 103 F N -0.466 119.496 119.950 0.020 0.000 2.171 103 F HA -0.144 4.388 4.527 0.008 0.000 0.300 103 F C 2.109 177.906 175.800 -0.005 0.000 1.090 103 F CA 1.290 59.271 58.000 -0.032 0.000 1.293 103 F CB -0.590 38.313 39.000 -0.162 0.000 1.013 103 F HN 0.243 nan 8.300 nan 0.000 0.486 104 M N 0.413 120.124 119.600 0.186 0.000 2.159 104 M HA -0.182 4.304 4.480 0.009 0.000 0.263 104 M C 1.589 177.943 176.300 0.090 0.000 1.063 104 M CA 1.721 57.092 55.300 0.118 0.000 1.110 104 M CB -0.757 31.893 32.600 0.084 0.000 1.374 104 M HN -0.092 nan 8.290 nan 0.000 0.411 105 D N -0.682 119.759 120.400 0.067 0.000 2.117 105 D HA -0.104 4.542 4.640 0.009 0.000 0.197 105 D C 2.026 178.369 176.300 0.071 0.000 0.987 105 D CA 1.671 55.696 54.000 0.042 0.000 0.829 105 D CB -0.315 40.486 40.800 0.000 0.000 0.961 105 D HN 0.347 nan 8.370 nan 0.000 0.460 106 S N 0.014 115.783 115.700 0.115 0.000 2.368 106 S HA -0.154 4.321 4.470 0.009 0.000 0.225 106 S C 1.865 176.560 174.600 0.158 0.000 1.030 106 S CA 0.750 59.045 58.200 0.158 0.000 0.999 106 S CB -0.017 63.336 63.200 0.255 0.000 0.844 106 S HN 0.243 nan 8.310 nan 0.000 0.459 107 R N 0.956 121.546 120.500 0.150 0.000 2.091 107 R HA -0.058 4.287 4.340 0.009 0.000 0.238 107 R C 2.224 178.600 176.300 0.127 0.000 1.136 107 R CA 1.565 57.752 56.100 0.146 0.000 0.959 107 R CB -0.290 30.089 30.300 0.132 0.000 0.856 107 R HN 0.400 nan 8.270 nan 0.000 0.437 108 M N 0.030 119.681 119.600 0.085 0.000 2.175 108 M HA -0.152 4.334 4.480 0.009 0.000 0.264 108 M C 2.246 178.561 176.300 0.026 0.000 1.063 108 M CA 1.617 56.940 55.300 0.037 0.000 1.119 108 M CB -0.227 32.384 32.600 0.019 0.000 1.377 108 M HN 0.226 nan 8.290 nan 0.000 0.415 109 Q N 0.408 120.248 119.800 0.066 0.000 2.084 109 Q HA -0.183 4.162 4.340 0.009 0.000 0.202 109 Q C 2.125 178.153 176.000 0.047 0.000 0.978 109 Q CA 1.258 57.120 55.803 0.097 0.000 0.844 109 Q CB -0.241 28.598 28.738 0.169 0.000 0.898 109 Q HN 0.364 nan 8.270 nan 0.000 0.426 110 L N 0.399 121.630 121.223 0.013 0.000 2.056 110 L HA -0.049 4.296 4.340 0.009 0.000 0.207 110 L C 2.125 178.877 176.870 -0.197 0.000 1.078 110 L CA 1.921 56.602 54.840 -0.265 0.000 0.749 110 L CB -0.704 41.283 42.059 -0.120 0.000 0.901 110 L HN 0.113 nan 8.230 nan 0.000 0.433 111 A N -0.715 122.052 122.820 -0.088 0.000 1.933 111 A HA -0.243 4.083 4.320 0.009 0.000 0.218 111 A C 2.446 179.935 177.584 -0.159 0.000 1.175 111 A CA 1.853 53.717 52.037 -0.288 0.000 0.628 111 A CB -0.597 18.281 19.000 -0.203 0.000 0.814 111 A HN 0.478 nan 8.150 nan 0.000 0.444 112 K N -0.684 119.653 120.400 -0.105 0.000 2.057 112 K HA -0.155 4.171 4.320 0.009 0.000 0.207 112 K C 1.946 178.537 176.600 -0.015 0.000 1.049 112 K CA 1.595 57.847 56.287 -0.058 0.000 0.931 112 K CB -0.282 32.196 32.500 -0.036 0.000 0.714 112 K HN 0.402 nan 8.250 nan 0.000 0.440 113 L N 0.957 122.142 121.223 -0.063 0.000 2.005 113 L HA -0.169 4.177 4.340 0.009 0.000 0.207 113 L C 2.095 179.070 176.870 0.174 0.000 1.072 113 L CA 1.766 56.595 54.840 -0.019 0.000 0.744 113 L CB -0.739 41.162 42.059 -0.263 0.000 0.895 113 L HN 0.206 nan 8.230 nan 0.000 0.433 114 C N -0.879 118.449 119.300 0.047 0.000 2.419 114 C HA -0.103 4.363 4.460 0.009 0.000 0.283 114 C C 2.168 177.078 174.990 -0.135 0.000 1.373 114 C CA 0.436 59.463 59.018 0.016 0.000 1.781 114 C CB -1.523 26.201 27.740 -0.028 0.000 1.886 114 C HN 0.624 nan 8.230 nan 0.000 0.520 115 Y N -0.521 119.676 120.300 -0.170 0.000 2.458 115 Y HA 0.216 4.772 4.550 0.011 0.000 0.256 115 Y C 0.975 176.843 175.900 -0.054 0.000 1.159 115 Y CA 0.074 58.084 58.100 -0.151 0.000 1.261 115 Y CB -0.131 38.203 38.460 -0.209 0.000 1.119 115 Y HN 0.253 nan 8.280 nan 0.000 0.524 116 D N 0.731 121.217 120.400 0.144 0.000 2.308 116 D HA 0.060 4.706 4.640 0.009 0.000 0.251 116 D C -1.885 174.499 176.300 0.139 0.000 1.127 116 D CA -1.615 52.460 54.000 0.124 0.000 0.876 116 D CB 1.942 42.810 40.800 0.114 0.000 1.176 116 D HN 0.039 nan 8.370 nan 0.000 0.446 117 P HA -0.054 nan 4.420 nan 0.000 0.220 117 P C 0.013 177.385 177.300 0.120 0.000 1.148 117 P CA 0.820 63.977 63.100 0.096 0.000 0.803 117 P CB 0.335 32.075 31.700 0.067 0.000 0.782 118 D N -1.825 118.641 120.400 0.110 0.000 2.434 118 D HA 0.058 4.703 4.640 0.009 0.000 0.232 118 D C 1.099 177.461 176.300 0.104 0.000 1.166 118 D CA -0.312 53.743 54.000 0.091 0.000 0.830 118 D CB -0.926 39.904 40.800 0.050 0.000 0.960 118 D HN 0.083 nan 8.370 nan 0.000 0.497 119 F N 2.146 122.120 119.950 0.040 0.000 2.087 119 F HA -0.294 4.238 4.527 0.009 0.000 0.299 119 F C 1.927 177.765 175.800 0.064 0.000 1.100 119 F CA 1.650 59.682 58.000 0.052 0.000 1.226 119 F CB 0.347 39.396 39.000 0.081 0.000 0.983 119 F HN -0.106 nan 8.300 nan 0.000 0.479 120 E N 0.624 120.819 120.200 -0.008 0.000 2.077 120 E HA -0.260 4.095 4.350 0.009 0.000 0.193 120 E C 2.200 178.721 176.600 -0.133 0.000 0.989 120 E CA 1.554 57.899 56.400 -0.092 0.000 0.800 120 E CB -0.520 29.222 29.700 0.069 0.000 0.746 120 E HN 0.558 nan 8.360 nan 0.000 0.452 121 K N 0.458 120.815 120.400 -0.071 0.000 2.031 121 K HA -0.105 4.221 4.320 0.009 0.000 0.205 121 K C 1.993 178.547 176.600 -0.077 0.000 1.049 121 K CA 0.706 56.961 56.287 -0.052 0.000 0.939 121 K CB 0.002 32.492 32.500 -0.016 0.000 0.717 121 K HN -0.041 nan 8.250 nan 0.000 0.438 122 L N 1.833 122.995 121.223 -0.102 0.000 2.291 122 L HA 0.001 4.346 4.340 0.009 0.000 0.214 122 L C 2.278 179.075 176.870 -0.122 0.000 1.120 122 L CA 1.297 56.085 54.840 -0.087 0.000 0.799 122 L CB -0.509 41.515 42.059 -0.058 0.000 0.925 122 L HN 0.200 nan 8.230 nan 0.000 0.446 123 K N 0.393 120.628 120.400 -0.275 0.000 2.009 123 K HA -0.186 4.140 4.320 0.009 0.000 0.210 123 K C -0.453 176.135 176.600 -0.020 0.000 1.049 123 K CA 1.689 57.830 56.287 -0.243 0.000 0.929 123 K CB -0.936 31.276 32.500 -0.479 0.000 0.714 123 K HN 0.197 nan 8.250 nan 0.000 0.440 124 P HA -0.156 nan 4.420 nan 0.000 0.218 124 P C 0.322 177.633 177.300 0.017 0.000 1.148 124 P CA 1.486 64.587 63.100 0.001 0.000 0.822 124 P CB 0.022 31.712 31.700 -0.017 0.000 0.784 125 E N -2.018 118.189 120.200 0.012 0.000 2.107 125 E HA -0.197 4.159 4.350 0.009 0.000 0.191 125 E C 1.913 178.522 176.600 0.016 0.000 0.982 125 E CA 0.773 57.177 56.400 0.008 0.000 0.809 125 E CB -0.665 29.037 29.700 0.002 0.000 0.756 125 E HN 0.324 nan 8.360 nan 0.000 0.459 126 Y N 1.610 121.876 120.300 -0.057 0.000 2.200 126 Y HA -0.144 4.411 4.550 0.009 0.000 0.290 126 Y C 1.935 177.822 175.900 -0.021 0.000 1.137 126 Y CA 1.274 59.335 58.100 -0.065 0.000 1.163 126 Y CB -0.039 38.344 38.460 -0.128 0.000 0.988 126 Y HN -0.073 nan 8.280 nan 0.000 0.518 127 L N -0.106 121.194 121.223 0.129 0.000 2.201 127 L HA -0.218 4.127 4.340 0.009 0.000 0.212 127 L C 2.529 179.394 176.870 -0.007 0.000 1.105 127 L CA 0.971 55.871 54.840 0.100 0.000 0.775 127 L CB -0.526 41.628 42.059 0.158 0.000 0.913 127 L HN 0.303 nan 8.230 nan 0.000 0.440 128 Q N -0.084 119.700 119.800 -0.026 0.000 2.046 128 Q HA -0.117 4.228 4.340 0.009 0.000 0.200 128 Q C 2.335 178.292 176.000 -0.072 0.000 0.975 128 Q CA 1.789 57.571 55.803 -0.035 0.000 0.836 128 Q CB -0.125 28.596 28.738 -0.028 0.000 0.896 128 Q HN 0.511 nan 8.270 nan 0.000 0.428 129 A N 0.384 123.123 122.820 -0.135 0.000 2.119 129 A HA -0.076 4.250 4.320 0.009 0.000 0.216 129 A C 1.993 179.443 177.584 -0.222 0.000 1.152 129 A CA 0.373 52.307 52.037 -0.171 0.000 0.708 129 A CB -0.330 18.552 19.000 -0.196 0.000 0.805 129 A HN 0.301 nan 8.150 nan 0.000 0.460 130 L N 0.657 121.713 121.223 -0.278 0.000 2.012 130 L HA -0.055 4.290 4.340 0.009 0.000 0.210 130 L C -0.782 176.056 176.870 -0.053 0.000 1.073 130 L CA 2.343 57.041 54.840 -0.237 0.000 0.748 130 L CB -1.233 40.716 42.059 -0.183 0.000 0.891 130 L HN 0.150 nan 8.230 nan 0.000 0.431 131 P HA -0.152 nan 4.420 nan 0.000 0.216 131 P C 1.494 178.859 177.300 0.108 0.000 1.150 131 P CA 1.144 64.341 63.100 0.162 0.000 0.837 131 P CB 0.009 31.793 31.700 0.140 0.000 0.786 132 E N -0.871 119.331 120.200 0.004 0.000 2.077 132 E HA -0.180 4.176 4.350 0.009 0.000 0.193 132 E C 1.867 178.394 176.600 -0.122 0.000 0.989 132 E CA 1.066 57.438 56.400 -0.046 0.000 0.800 132 E CB -0.772 28.886 29.700 -0.071 0.000 0.746 132 E HN 0.231 nan 8.360 nan 0.000 0.452 133 M N -0.092 119.423 119.600 -0.142 0.000 2.067 133 M HA -0.204 4.281 4.480 0.009 0.000 0.260 133 M C 1.885 178.067 176.300 -0.197 0.000 1.069 133 M CA 1.271 56.458 55.300 -0.189 0.000 1.117 133 M CB -0.065 32.463 32.600 -0.120 0.000 1.334 133 M HN 0.085 nan 8.290 nan 0.000 0.407 134 L N 0.885 122.029 121.223 -0.133 0.000 2.083 134 L HA -0.194 4.152 4.340 0.009 0.000 0.209 134 L C 2.380 178.848 176.870 -0.671 0.000 1.083 134 L CA 1.766 56.447 54.840 -0.264 0.000 0.752 134 L CB -1.338 40.560 42.059 -0.268 0.000 0.899 134 L HN 0.371 nan 8.230 nan 0.000 0.433 135 K N -0.417 119.639 120.400 -0.574 0.000 2.032 135 K HA -0.181 4.144 4.320 0.009 0.000 0.209 135 K C 2.124 178.575 176.600 -0.249 0.000 1.048 135 K CA 1.319 57.376 56.287 -0.383 0.000 0.927 135 K CB -0.127 32.376 32.500 0.005 0.000 0.712 135 K HN 0.244 nan 8.250 nan 0.000 0.441 136 L N -0.170 120.890 121.223 -0.272 0.000 2.012 136 L HA -0.235 4.111 4.340 0.009 0.000 0.210 136 L C 2.436 179.154 176.870 -0.254 0.000 1.073 136 L CA 1.452 56.113 54.840 -0.299 0.000 0.748 136 L CB -0.730 41.050 42.059 -0.465 0.000 0.891 136 L HN 0.228 nan 8.230 nan 0.000 0.431 137 Y N -0.463 119.744 120.300 -0.156 0.000 2.242 137 Y HA -0.222 4.334 4.550 0.009 0.000 0.291 137 Y C 3.098 179.048 175.900 0.084 0.000 1.137 137 Y CA 1.411 59.501 58.100 -0.018 0.000 1.181 137 Y CB -0.803 37.633 38.460 -0.040 0.000 0.989 137 Y HN 0.121 nan 8.280 nan 0.000 0.527 138 S N -0.250 115.471 115.700 0.034 0.000 2.356 138 S HA -0.257 4.218 4.470 0.009 0.000 0.223 138 S C 1.952 176.589 174.600 0.061 0.000 1.032 138 S CA 1.707 59.911 58.200 0.007 0.000 1.005 138 S CB -0.236 62.898 63.200 -0.112 0.000 0.867 138 S HN 0.571 nan 8.310 nan 0.000 0.449 139 Q N -0.865 118.970 119.800 0.058 0.000 2.084 139 Q HA -0.099 4.246 4.340 0.009 0.000 0.202 139 Q C 1.889 177.960 176.000 0.118 0.000 0.978 139 Q CA 1.674 57.520 55.803 0.073 0.000 0.844 139 Q CB -0.319 28.451 28.738 0.053 0.000 0.898 139 Q HN 0.629 nan 8.270 nan 0.000 0.426 140 F N 1.017 120.968 119.950 0.002 0.000 2.134 140 F HA -0.198 4.334 4.527 0.010 0.000 0.299 140 F C 1.945 177.759 175.800 0.024 0.000 1.097 140 F CA 0.895 58.917 58.000 0.038 0.000 1.264 140 F CB -0.264 38.796 39.000 0.099 0.000 1.001 140 F HN 0.053 nan 8.300 nan 0.000 0.479 141 L N 0.099 121.363 121.223 0.067 0.000 2.017 141 L HA 0.105 4.450 4.340 0.009 0.000 0.208 141 L C 1.724 178.454 176.870 -0.234 0.000 1.073 141 L CA 1.706 56.371 54.840 -0.292 0.000 0.745 141 L CB -1.268 40.459 42.059 -0.553 0.000 0.894 141 L HN 0.454 nan 8.230 nan 0.000 0.432 142 G N -0.579 108.144 108.800 -0.127 0.000 2.550 142 G HA2 -0.405 3.561 3.960 0.009 0.000 0.277 142 G HA3 -0.405 3.561 3.960 0.009 0.000 0.277 142 G C 0.698 175.534 174.900 -0.107 0.000 1.190 142 G CA 0.451 45.491 45.100 -0.100 0.000 0.971 142 G HN 0.391 nan 8.290 nan 0.000 0.559 143 K N 0.994 121.334 120.400 -0.100 0.000 2.374 143 K HA 0.156 4.481 4.320 0.009 0.000 0.196 143 K C 0.948 177.475 176.600 -0.121 0.000 1.023 143 K CA 0.049 56.280 56.287 -0.093 0.000 1.103 143 K CB 0.415 32.876 32.500 -0.065 0.000 0.848 143 K HN 0.574 nan 8.250 nan 0.000 0.528 144 Q N 1.888 121.599 119.800 -0.148 0.000 2.364 144 Q HA 0.023 4.368 4.340 0.009 0.000 0.267 144 Q C -1.618 174.247 176.000 -0.225 0.000 0.999 144 Q CA -1.351 54.361 55.803 -0.151 0.000 0.886 144 Q CB 0.434 29.087 28.738 -0.142 0.000 1.243 144 Q HN -0.030 nan 8.270 nan 0.000 0.415 145 P HA -0.127 nan 4.420 nan 0.000 0.220 145 P C -0.634 176.198 177.300 -0.779 0.000 1.152 145 P CA 1.193 63.957 63.100 -0.561 0.000 0.812 145 P CB 0.321 31.653 31.700 -0.613 0.000 0.792 146 W N -2.390 118.926 121.300 0.026 0.000 2.820 146 W HA 0.426 5.092 4.660 0.009 0.000 0.350 146 W C 1.048 177.538 176.519 -0.049 0.000 1.116 146 W CA -1.018 56.381 57.345 0.089 0.000 1.146 146 W CB 0.264 29.810 29.460 0.144 0.000 1.433 146 W HN -0.326 nan 8.180 nan 0.000 0.561 147 F N 0.725 120.882 119.950 0.345 0.000 2.269 147 F HA -0.109 4.424 4.527 0.010 0.000 0.301 147 F C 1.767 177.637 175.800 0.117 0.000 1.082 147 F CA 1.361 59.465 58.000 0.174 0.000 1.360 147 F CB -0.108 39.005 39.000 0.190 0.000 1.041 147 F HN 0.124 nan 8.300 nan 0.000 0.512 148 L N -1.588 119.803 121.223 0.280 0.000 2.640 148 L HA 0.373 4.719 4.340 0.009 0.000 0.230 148 L C 1.212 178.145 176.870 0.105 0.000 1.123 148 L CA 0.531 55.467 54.840 0.159 0.000 0.900 148 L CB -0.349 41.792 42.059 0.138 0.000 1.146 148 L HN 0.323 nan 8.230 nan 0.000 0.484 149 G N 0.005 108.880 108.800 0.127 0.000 2.181 149 G HA2 -0.192 3.774 3.960 0.009 0.000 0.098 149 G HA3 -0.192 3.774 3.960 0.009 0.000 0.098 149 G C -0.454 174.539 174.900 0.155 0.000 1.237 149 G CA -0.076 45.075 45.100 0.085 0.000 1.238 149 G HN -0.019 nan 8.290 nan 0.000 0.468 150 D N 0.895 121.384 120.400 0.148 0.000 2.323 150 D HA 0.107 4.752 4.640 0.009 0.000 0.209 150 D C 1.001 177.504 176.300 0.338 0.000 0.973 150 D CA 0.944 55.059 54.000 0.193 0.000 0.874 150 D CB 0.357 41.226 40.800 0.115 0.000 0.930 150 D HN 0.415 nan 8.370 nan 0.000 0.521 151 K N 1.012 121.578 120.400 0.275 0.000 2.182 151 K HA 0.309 4.634 4.320 0.009 0.000 0.262 151 K C -0.412 176.224 176.600 0.060 0.000 0.957 151 K CA -0.658 55.740 56.287 0.186 0.000 0.842 151 K CB 1.875 34.438 32.500 0.106 0.000 1.099 151 K HN -0.096 nan 8.250 nan 0.000 0.438 152 I N 3.547 123.902 120.570 -0.358 0.000 2.575 152 I HA 0.098 4.274 4.170 0.009 0.000 0.285 152 I C -0.262 175.728 176.117 -0.211 0.000 1.085 152 I CA 0.434 61.288 61.300 -0.742 0.000 1.403 152 I CB 0.854 38.015 38.000 -1.398 0.000 1.409 152 I HN 0.882 nan 8.210 nan 0.000 0.557 153 T N 2.581 117.097 114.554 -0.063 0.000 2.778 153 T HA 0.290 4.645 4.350 0.009 0.000 0.293 153 T C 0.648 175.460 174.700 0.186 0.000 1.144 153 T CA -0.403 61.739 62.100 0.069 0.000 1.010 153 T CB 0.886 69.778 68.868 0.041 0.000 1.325 153 T HN 0.586 nan 8.240 nan 0.000 0.515 154 F N 1.355 121.371 119.950 0.109 0.000 2.154 154 F HA -0.084 4.449 4.527 0.009 0.000 0.301 154 F C 2.109 178.029 175.800 0.201 0.000 1.087 154 F CA 1.496 59.560 58.000 0.107 0.000 1.274 154 F CB -1.542 37.448 39.000 -0.016 0.000 1.009 154 F HN 0.353 nan 8.300 nan 0.000 0.485 155 V N -1.321 118.305 119.914 -0.479 0.000 2.568 155 V HA -0.247 3.878 4.120 0.009 0.000 0.253 155 V C 1.811 177.879 176.094 -0.044 0.000 1.072 155 V CA 2.100 64.234 62.300 -0.277 0.000 1.084 155 V CB -1.046 30.591 31.823 -0.309 0.000 0.676 155 V HN 0.373 nan 8.190 nan 0.000 0.469 156 D N 0.268 120.753 120.400 0.142 0.000 2.178 156 D HA -0.091 4.554 4.640 0.009 0.000 0.202 156 D C 1.897 178.216 176.300 0.032 0.000 0.974 156 D CA 1.470 55.634 54.000 0.274 0.000 0.841 156 D CB -0.146 40.837 40.800 0.305 0.000 0.953 156 D HN 0.578 nan 8.370 nan 0.000 0.478 157 F N 0.872 120.810 119.950 -0.019 0.000 2.206 157 F HA 0.035 4.567 4.527 0.009 0.000 0.298 157 F C 2.426 178.143 175.800 -0.139 0.000 1.090 157 F CA 0.342 58.299 58.000 -0.073 0.000 1.323 157 F CB -0.372 38.658 39.000 0.050 0.000 1.028 157 F HN -0.108 nan 8.300 nan 0.000 0.492 158 I N -0.228 120.346 120.570 0.007 0.000 2.202 158 I HA -0.289 3.887 4.170 0.009 0.000 0.242 158 I C 2.667 178.390 176.117 -0.657 0.000 1.091 158 I CA 1.153 62.326 61.300 -0.213 0.000 1.368 158 I CB -0.812 37.087 38.000 -0.169 0.000 1.058 158 I HN 0.092 nan 8.210 nan 0.000 0.410 159 A N 0.514 122.745 122.820 -0.982 0.000 1.892 159 A HA -0.318 4.007 4.320 0.009 0.000 0.218 159 A C 2.333 179.585 177.584 -0.553 0.000 1.188 159 A CA 1.997 53.172 52.037 -1.436 0.000 0.631 159 A CB -1.245 17.104 19.000 -1.085 0.000 0.822 159 A HN 0.556 nan 8.150 nan 0.000 0.447 160 Y N 0.951 121.070 120.300 -0.301 0.000 2.128 160 Y HA -0.261 4.294 4.550 0.009 0.000 0.284 160 Y C 2.084 177.871 175.900 -0.188 0.000 1.154 160 Y CA 2.214 60.165 58.100 -0.249 0.000 1.149 160 Y CB -0.439 37.392 38.460 -1.048 0.000 0.976 160 Y HN 0.446 nan 8.280 nan 0.000 0.505 161 D N -0.228 120.031 120.400 -0.235 0.000 2.092 161 D HA -0.214 4.432 4.640 0.009 0.000 0.193 161 D C 2.373 178.551 176.300 -0.203 0.000 0.994 161 D CA 2.339 56.262 54.000 -0.128 0.000 0.828 161 D CB -0.637 40.194 40.800 0.052 0.000 0.963 161 D HN 0.329 nan 8.370 nan 0.000 0.450 162 V N -0.357 119.402 119.914 -0.258 0.000 2.427 162 V HA -0.120 4.006 4.120 0.009 0.000 0.248 162 V C 2.454 178.469 176.094 -0.131 0.000 1.051 162 V CA 1.292 63.495 62.300 -0.162 0.000 1.048 162 V CB -0.657 31.098 31.823 -0.113 0.000 0.666 162 V HN 0.268 nan 8.190 nan 0.000 0.456 163 L N -0.032 121.069 121.223 -0.202 0.000 2.005 163 L HA -0.089 4.256 4.340 0.009 0.000 0.207 163 L C 3.019 179.845 176.870 -0.074 0.000 1.072 163 L CA 2.252 57.040 54.840 -0.086 0.000 0.744 163 L CB -0.896 41.147 42.059 -0.027 0.000 0.895 163 L HN 0.375 nan 8.230 nan 0.000 0.433 164 E N 1.225 121.285 120.200 -0.234 0.000 2.153 164 E HA -0.240 4.115 4.350 0.009 0.000 0.194 164 E C 2.217 178.765 176.600 -0.087 0.000 0.988 164 E CA 1.428 57.689 56.400 -0.232 0.000 0.811 164 E CB 0.070 29.384 29.700 -0.643 0.000 0.746 164 E HN 0.536 nan 8.360 nan 0.000 0.466 165 R N -0.213 120.236 120.500 -0.086 0.000 2.148 165 R HA 0.010 4.355 4.340 0.009 0.000 0.223 165 R C 1.729 178.093 176.300 0.108 0.000 1.088 165 R CA 1.545 57.650 56.100 0.009 0.000 0.985 165 R CB -0.480 29.797 30.300 -0.038 0.000 0.880 165 R HN 0.030 nan 8.270 nan 0.000 0.451 166 N N 0.631 119.388 118.700 0.095 0.000 2.270 166 N HA -0.138 4.608 4.740 0.009 0.000 0.181 166 N C 1.751 177.391 175.510 0.217 0.000 1.016 166 N CA 0.914 54.065 53.050 0.169 0.000 0.870 166 N CB 0.059 38.641 38.487 0.157 0.000 0.979 166 N HN 0.366 nan 8.380 nan 0.000 0.431 167 Q N 0.523 120.415 119.800 0.153 0.000 2.119 167 Q HA -0.107 4.238 4.340 0.009 0.000 0.201 167 Q C 2.011 178.111 176.000 0.168 0.000 0.972 167 Q CA 1.263 57.157 55.803 0.151 0.000 0.847 167 Q CB 0.170 28.977 28.738 0.116 0.000 0.903 167 Q HN 0.403 nan 8.270 nan 0.000 0.433 168 V N -1.490 118.535 119.914 0.185 0.000 2.427 168 V HA -0.169 3.956 4.120 0.009 0.000 0.248 168 V C 1.956 178.240 176.094 0.317 0.000 1.051 168 V CA 1.587 64.024 62.300 0.229 0.000 1.048 168 V CB -0.936 31.024 31.823 0.228 0.000 0.666 168 V HN 0.383 nan 8.190 nan 0.000 0.456 169 F N 1.999 122.032 119.950 0.139 0.000 2.113 169 F HA 0.120 4.652 4.527 0.010 0.000 0.297 169 F C 1.370 177.189 175.800 0.032 0.000 1.103 169 F CA 1.840 59.805 58.000 -0.059 0.000 1.248 169 F CB 0.287 39.091 39.000 -0.327 0.000 0.999 169 F HN 0.402 nan 8.300 nan 0.000 0.475 170 E N -0.461 119.852 120.200 0.188 0.000 2.373 170 E HA 0.291 4.647 4.350 0.009 0.000 0.251 170 E C -2.194 174.485 176.600 0.131 0.000 0.923 170 E CA -2.792 53.678 56.400 0.117 0.000 0.798 170 E CB 1.304 31.119 29.700 0.192 0.000 1.303 170 E HN -0.103 nan 8.360 nan 0.000 0.412 171 P HA -0.209 nan 4.420 nan 0.000 0.217 171 P C 0.825 178.183 177.300 0.096 0.000 1.151 171 P CA 1.795 64.953 63.100 0.097 0.000 0.849 171 P CB 0.291 32.035 31.700 0.074 0.000 0.787 172 S N -1.718 114.034 115.700 0.087 0.000 2.558 172 S HA -0.073 4.402 4.470 0.009 0.000 0.217 172 S C 1.984 176.645 174.600 0.102 0.000 0.975 172 S CA 0.456 58.704 58.200 0.079 0.000 0.912 172 S CB -1.905 61.327 63.200 0.054 0.000 0.776 172 S HN 0.395 nan 8.310 nan 0.000 0.526 173 C N 0.618 120.001 119.300 0.138 0.000 2.403 173 C HA 0.049 4.515 4.460 0.009 0.000 0.279 173 C C 1.984 177.123 174.990 0.248 0.000 1.269 173 C CA 0.195 59.322 59.018 0.182 0.000 1.774 173 C CB -1.776 26.085 27.740 0.202 0.000 1.993 173 C HN 0.443 nan 8.230 nan 0.000 0.496 174 L N 1.111 122.471 121.223 0.229 0.000 2.558 174 L HA 0.173 4.518 4.340 0.009 0.000 0.225 174 L C 1.921 178.917 176.870 0.211 0.000 1.128 174 L CA 1.191 56.215 54.840 0.306 0.000 0.868 174 L CB -1.013 41.194 42.059 0.247 0.000 1.006 174 L HN 0.225 nan 8.230 nan 0.000 0.454 175 D N 0.596 121.051 120.400 0.091 0.000 2.133 175 D HA -0.232 4.414 4.640 0.009 0.000 0.192 175 D C 2.166 178.401 176.300 -0.108 0.000 1.001 175 D CA 1.720 55.722 54.000 0.003 0.000 0.844 175 D CB 0.055 40.848 40.800 -0.012 0.000 0.944 175 D HN 0.307 nan 8.370 nan 0.000 0.447 176 A N -0.692 121.937 122.820 -0.318 0.000 2.209 176 A HA -0.006 4.320 4.320 0.009 0.000 0.212 176 A C 0.199 177.339 177.584 -0.739 0.000 1.158 176 A CA 0.367 52.041 52.037 -0.603 0.000 0.742 176 A CB -0.367 18.111 19.000 -0.870 0.000 0.790 176 A HN 0.152 nan 8.150 nan 0.000 0.472 177 F N -1.045 118.934 119.950 0.049 0.000 2.366 177 F HA 0.368 4.901 4.527 0.010 0.000 0.357 177 F C -1.960 173.872 175.800 0.052 0.000 1.107 177 F CA -2.545 55.486 58.000 0.053 0.000 1.208 177 F CB 0.987 40.031 39.000 0.074 0.000 1.464 177 F HN -0.028 nan 8.300 nan 0.000 0.501 178 P HA -0.229 nan 4.420 nan 0.000 0.217 178 P C 1.196 178.558 177.300 0.103 0.000 1.151 178 P CA 1.928 65.083 63.100 0.092 0.000 0.849 178 P CB 0.072 31.800 31.700 0.047 0.000 0.787 179 N N -0.795 117.971 118.700 0.110 0.000 2.244 179 N HA -0.098 4.648 4.740 0.009 0.000 0.183 179 N C 1.683 177.259 175.510 0.109 0.000 1.016 179 N CA 0.695 53.785 53.050 0.067 0.000 0.866 179 N CB -0.950 37.545 38.487 0.014 0.000 0.980 179 N HN 0.123 nan 8.380 nan 0.000 0.430 180 L N 0.454 121.782 121.223 0.174 0.000 2.109 180 L HA -0.005 4.340 4.340 0.009 0.000 0.207 180 L C 2.553 179.592 176.870 0.282 0.000 1.086 180 L CA 0.972 55.948 54.840 0.226 0.000 0.760 180 L CB -0.284 41.908 42.059 0.223 0.000 0.910 180 L HN 0.200 nan 8.230 nan 0.000 0.437 181 K N 0.024 120.558 120.400 0.222 0.000 2.057 181 K HA -0.165 4.160 4.320 0.009 0.000 0.206 181 K C 1.671 178.362 176.600 0.152 0.000 1.050 181 K CA 1.469 57.866 56.287 0.183 0.000 0.935 181 K CB -0.085 32.497 32.500 0.138 0.000 0.715 181 K HN 0.233 nan 8.250 nan 0.000 0.439 182 D N 0.280 120.750 120.400 0.117 0.000 2.178 182 D HA -0.155 4.491 4.640 0.009 0.000 0.201 182 D C 1.572 177.901 176.300 0.049 0.000 0.980 182 D CA 0.742 54.776 54.000 0.056 0.000 0.842 182 D CB -0.212 40.595 40.800 0.012 0.000 0.948 182 D HN 0.102 nan 8.370 nan 0.000 0.472 183 F N 1.519 121.451 119.950 -0.029 0.000 2.075 183 F HA -0.192 4.340 4.527 0.009 0.000 0.297 183 F C 2.038 177.913 175.800 0.126 0.000 1.113 183 F CA 1.102 59.081 58.000 -0.034 0.000 1.218 183 F CB -0.145 38.858 39.000 0.006 0.000 0.984 183 F HN -0.175 nan 8.300 nan 0.000 0.472 184 I N 0.232 120.912 120.570 0.182 0.000 2.151 184 I HA -0.311 3.865 4.170 0.009 0.000 0.243 184 I C 2.530 178.720 176.117 0.122 0.000 1.080 184 I CA 1.681 63.102 61.300 0.202 0.000 1.339 184 I CB -1.706 36.459 38.000 0.276 0.000 1.039 184 I HN 0.191 nan 8.210 nan 0.000 0.409 185 S N 0.139 115.884 115.700 0.076 0.000 2.356 185 S HA -0.206 4.270 4.470 0.009 0.000 0.223 185 S C 2.103 176.695 174.600 -0.014 0.000 1.032 185 S CA 1.321 59.545 58.200 0.041 0.000 1.005 185 S CB -0.321 62.897 63.200 0.029 0.000 0.867 185 S HN 0.383 nan 8.310 nan 0.000 0.449 186 R N 0.069 120.524 120.500 -0.075 0.000 2.073 186 R HA -0.124 4.222 4.340 0.009 0.000 0.234 186 R C 2.144 178.427 176.300 -0.028 0.000 1.134 186 R CA 1.610 57.644 56.100 -0.110 0.000 0.952 186 R CB -0.468 29.649 30.300 -0.305 0.000 0.850 186 R HN 0.428 nan 8.270 nan 0.000 0.433 187 F N 1.767 121.567 119.950 -0.251 0.000 2.102 187 F HA -0.137 4.396 4.527 0.009 0.000 0.298 187 F C 1.826 177.434 175.800 -0.320 0.000 1.105 187 F CA 1.828 59.647 58.000 -0.303 0.000 1.239 187 F CB -0.039 38.586 39.000 -0.624 0.000 0.991 187 F HN 0.098 nan 8.300 nan 0.000 0.474 188 E N -0.495 119.642 120.200 -0.105 0.000 2.409 188 E HA -0.097 4.258 4.350 0.009 0.000 0.198 188 E C 2.163 178.675 176.600 -0.147 0.000 1.024 188 E CA 0.647 56.965 56.400 -0.137 0.000 0.861 188 E CB -0.408 29.315 29.700 0.039 0.000 0.788 188 E HN 0.582 nan 8.360 nan 0.000 0.521 189 G N 0.636 109.365 108.800 -0.118 0.000 2.838 189 G HA2 0.056 4.021 3.960 0.009 0.000 0.210 189 G HA3 0.056 4.021 3.960 0.009 0.000 0.210 189 G C 0.627 175.471 174.900 -0.092 0.000 1.153 189 G CA -0.359 44.691 45.100 -0.083 0.000 0.778 189 G HN 0.017 nan 8.290 nan 0.000 0.539 190 L N 1.181 122.316 121.223 -0.147 0.000 2.540 190 L HA 0.039 4.385 4.340 0.009 0.000 0.276 190 L C 1.815 178.625 176.870 -0.100 0.000 1.212 190 L CA -0.422 54.355 54.840 -0.105 0.000 0.893 190 L CB 0.665 42.616 42.059 -0.180 0.000 1.138 190 L HN 0.161 nan 8.230 nan 0.000 0.491 191 E N 2.633 122.797 120.200 -0.060 0.000 2.082 191 E HA -0.276 4.080 4.350 0.009 0.000 0.215 191 E C 1.804 178.358 176.600 -0.076 0.000 1.048 191 E CA 1.924 58.284 56.400 -0.066 0.000 0.869 191 E CB 0.137 29.796 29.700 -0.067 0.000 0.773 191 E HN 0.513 nan 8.360 nan 0.000 0.466 192 K N 0.124 120.471 120.400 -0.089 0.000 2.097 192 K HA -0.100 4.226 4.320 0.009 0.000 0.206 192 K C 2.154 178.728 176.600 -0.045 0.000 1.049 192 K CA 0.603 56.844 56.287 -0.077 0.000 0.933 192 K CB -0.292 32.133 32.500 -0.124 0.000 0.717 192 K HN 0.237 nan 8.250 nan 0.000 0.442 193 I N 0.591 121.099 120.570 -0.104 0.000 2.286 193 I HA -0.144 4.032 4.170 0.009 0.000 0.245 193 I C 2.491 178.523 176.117 -0.141 0.000 1.104 193 I CA 0.976 62.180 61.300 -0.160 0.000 1.397 193 I CB -1.338 36.361 38.000 -0.502 0.000 1.072 193 I HN 0.083 nan 8.210 nan 0.000 0.417 194 S N 0.950 116.563 115.700 -0.145 0.000 2.356 194 S HA -0.145 4.331 4.470 0.009 0.000 0.223 194 S C 2.259 176.795 174.600 -0.107 0.000 1.032 194 S CA 1.605 59.727 58.200 -0.129 0.000 1.005 194 S CB -0.159 62.983 63.200 -0.096 0.000 0.867 194 S HN 0.467 nan 8.310 nan 0.000 0.449 195 A N 0.080 122.865 122.820 -0.059 0.000 1.902 195 A HA -0.069 4.256 4.320 0.009 0.000 0.217 195 A C 2.062 179.651 177.584 0.008 0.000 1.181 195 A CA 1.763 53.784 52.037 -0.025 0.000 0.623 195 A CB -1.176 17.819 19.000 -0.008 0.000 0.818 195 A HN 0.754 nan 8.150 nan 0.000 0.443 196 Y N 0.226 120.457 120.300 -0.116 0.000 2.200 196 Y HA -0.130 4.425 4.550 0.009 0.000 0.290 196 Y C 2.206 177.976 175.900 -0.216 0.000 1.137 196 Y CA 1.849 59.897 58.100 -0.086 0.000 1.163 196 Y CB -0.391 38.047 38.460 -0.037 0.000 0.988 196 Y HN 0.283 nan 8.280 nan 0.000 0.518 197 M N -0.263 119.016 119.600 -0.537 0.000 2.374 197 M HA -0.179 4.307 4.480 0.009 0.000 0.264 197 M C 1.624 177.626 176.300 -0.497 0.000 1.067 197 M CA 1.552 56.214 55.300 -1.063 0.000 1.103 197 M CB -0.138 31.947 32.600 -0.859 0.000 1.402 197 M HN 0.134 nan 8.290 nan 0.000 0.444 198 K N -0.084 120.170 120.400 -0.243 0.000 2.379 198 K HA 0.057 4.382 4.320 0.009 0.000 0.194 198 K C 0.940 177.509 176.600 -0.052 0.000 1.031 198 K CA 0.129 56.352 56.287 -0.105 0.000 1.037 198 K CB 0.261 32.720 32.500 -0.067 0.000 0.824 198 K HN 0.310 nan 8.250 nan 0.000 0.516 199 S N 0.091 115.755 115.700 -0.060 0.000 2.645 199 S HA 0.052 4.527 4.470 0.009 0.000 0.266 199 S C 1.301 175.917 174.600 0.028 0.000 1.258 199 S CA -0.307 57.894 58.200 0.002 0.000 0.990 199 S CB 1.584 64.815 63.200 0.051 0.000 0.967 199 S HN 0.163 nan 8.310 nan 0.000 0.556 200 S N 0.650 116.375 115.700 0.042 0.000 2.453 200 S HA -0.019 4.456 4.470 0.009 0.000 0.231 200 S C 1.632 176.268 174.600 0.061 0.000 1.005 200 S CA 0.130 58.359 58.200 0.047 0.000 0.949 200 S CB -0.484 62.738 63.200 0.036 0.000 0.774 200 S HN 0.747 nan 8.310 nan 0.000 0.510 201 R N -0.203 120.348 120.500 0.085 0.000 2.189 201 R HA 0.206 4.551 4.340 0.009 0.000 0.218 201 R C 0.112 176.475 176.300 0.105 0.000 1.074 201 R CA 0.146 56.327 56.100 0.134 0.000 0.991 201 R CB -0.327 30.124 30.300 0.252 0.000 0.883 201 R HN 0.440 nan 8.270 nan 0.000 0.457 202 F N 1.626 121.414 119.950 -0.270 0.000 2.612 202 F HA -0.025 4.507 4.527 0.009 0.000 0.389 202 F C 0.060 175.803 175.800 -0.094 0.000 1.055 202 F CA -0.265 57.486 58.000 -0.415 0.000 1.232 202 F CB 0.389 39.127 39.000 -0.437 0.000 1.044 202 F HN -0.157 nan 8.300 nan 0.000 0.560 203 L N 10.398 131.340 121.223 -0.469 0.000 2.495 203 L HA 0.449 4.795 4.340 0.009 0.000 0.248 203 L C -2.002 174.544 176.870 -0.539 0.000 1.229 203 L CA -1.467 53.156 54.840 -0.361 0.000 0.942 203 L CB 0.896 42.920 42.059 -0.058 0.000 1.242 203 L HN 0.402 nan 8.230 nan 0.000 0.484 204 P HA 0.072 nan 4.420 nan 0.000 0.240 204 P C -0.243 176.826 177.300 -0.386 0.000 1.190 204 P CA 0.385 63.104 63.100 -0.635 0.000 0.781 204 P CB 0.543 31.923 31.700 -0.533 0.000 0.931 205 R N 0.123 120.446 120.500 -0.295 0.000 2.668 205 R HA 0.475 4.820 4.340 0.009 0.000 0.272 205 R C -2.777 173.424 176.300 -0.165 0.000 1.019 205 R CA -2.094 53.872 56.100 -0.224 0.000 0.894 205 R CB 1.427 31.612 30.300 -0.192 0.000 1.228 205 R HN -0.078 nan 8.270 nan 0.000 0.460 206 P HA 0.044 nan 4.420 nan 0.000 0.274 206 P C 0.586 177.754 177.300 -0.221 0.000 1.231 206 P CA -0.348 62.636 63.100 -0.194 0.000 0.790 206 P CB 0.978 32.582 31.700 -0.161 0.000 0.951 207 V N 0.947 120.670 119.914 -0.320 0.000 2.307 207 V HA -0.144 3.982 4.120 0.009 0.000 0.245 207 V C 1.090 176.883 176.094 -0.502 0.000 1.045 207 V CA 1.829 63.852 62.300 -0.462 0.000 1.024 207 V CB -0.881 30.611 31.823 -0.551 0.000 0.651 207 V HN 0.405 nan 8.190 nan 0.000 0.449 208 F N -0.545 119.381 119.950 -0.039 0.000 2.697 208 F HA 0.523 5.055 4.527 0.009 0.000 0.386 208 F C 0.974 176.728 175.800 -0.076 0.000 1.154 208 F CA -0.823 57.183 58.000 0.011 0.000 1.108 208 F CB 0.322 39.306 39.000 -0.028 0.000 1.429 208 F HN -0.076 nan 8.300 nan 0.000 0.509 209 T N -2.038 112.622 114.554 0.177 0.000 2.788 209 T HA 0.211 4.566 4.350 0.009 0.000 0.287 209 T C 0.748 175.348 174.700 -0.168 0.000 1.007 209 T CA -0.612 61.432 62.100 -0.093 0.000 1.005 209 T CB 0.580 69.314 68.868 -0.223 0.000 1.012 209 T HN 0.547 nan 8.240 nan 0.000 0.530 210 K N 0.198 120.484 120.400 -0.191 0.000 2.360 210 K HA -0.004 4.322 4.320 0.009 0.000 0.201 210 K C 2.094 178.599 176.600 -0.158 0.000 1.046 210 K CA 1.136 57.365 56.287 -0.097 0.000 0.945 210 K CB -0.309 32.222 32.500 0.052 0.000 0.750 210 K HN 0.604 nan 8.250 nan 0.000 0.464 211 M N 0.703 120.044 119.600 -0.432 0.000 2.492 211 M HA 0.013 4.498 4.480 0.009 0.000 0.262 211 M C 0.909 176.946 176.300 -0.439 0.000 1.090 211 M CA 0.142 55.068 55.300 -0.625 0.000 1.110 211 M CB -0.156 32.101 32.600 -0.572 0.000 1.407 211 M HN 0.020 nan 8.290 nan 0.000 0.470 212 A N 0.472 122.896 122.820 -0.661 0.000 2.425 212 A HA 0.233 4.559 4.320 0.009 0.000 0.242 212 A C 1.258 178.572 177.584 -0.449 0.000 1.077 212 A CA -0.349 51.116 52.037 -0.955 0.000 0.781 212 A CB 0.459 18.821 19.000 -1.063 0.000 1.020 212 A HN 0.114 nan 8.150 nan 0.000 0.494 213 V N -0.116 119.572 119.914 -0.376 0.000 2.725 213 V HA 0.002 4.127 4.120 0.009 0.000 0.247 213 V C 0.479 176.375 176.094 -0.331 0.000 1.058 213 V CA 1.120 63.270 62.300 -0.251 0.000 1.080 213 V CB -0.642 31.095 31.823 -0.143 0.000 0.713 213 V HN 0.797 nan 8.190 nan 0.000 0.465 214 W N -0.559 120.401 121.300 -0.567 0.000 2.785 214 W HA 0.587 5.252 4.660 0.008 0.000 0.333 214 W C 0.753 177.187 176.519 -0.142 0.000 1.062 214 W CA 0.074 57.125 57.345 -0.490 0.000 1.233 214 W CB 1.653 30.636 29.460 -0.794 0.000 1.413 214 W HN 0.200 nan 8.180 nan 0.000 0.489 215 G N 3.811 111.990 108.800 -1.034 0.000 2.147 215 G HA2 -0.438 3.527 3.960 0.009 0.000 0.244 215 G HA3 -0.438 3.527 3.960 0.009 0.000 0.244 215 G C 0.548 175.231 174.900 -0.362 0.000 1.005 215 G CA 0.661 45.253 45.100 -0.846 0.000 0.713 215 G HN 0.869 nan 8.290 nan 0.000 0.515 216 N N 0.207 118.707 118.700 -0.334 0.000 2.457 216 N HA 0.101 4.846 4.740 0.009 0.000 0.180 216 N C 0.904 176.296 175.510 -0.196 0.000 1.050 216 N CA 1.328 54.243 53.050 -0.226 0.000 0.906 216 N CB 0.051 38.414 38.487 -0.207 0.000 0.968 216 N HN 0.893 nan 8.380 nan 0.000 0.445 217 K N 0.000 120.253 120.400 -0.244 0.000 2.780 217 K HA 0.000 4.325 4.320 0.009 0.000 0.191 217 K CA 0.000 56.170 56.287 -0.194 0.000 0.838 217 K CB 0.000 32.407 32.500 -0.155 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543