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 3hi5_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLLESGGGL VQPGGSLRLS cAASGFTFSR YVMWWVRQAP GKGLEWVSYI DATA SEQUENCE WPSGGNTYYA DSVKGRFTIS RDNSKNTLYL QMNSLRAEDT AVYYcASSYD DATA SEQUENCE FWSNAFDIWG QGTMVTVSSA STKGPSVFPL APCSRSTSES TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTKTY DATA SEQUENCE TcNVDHKPSN TKVDKRVES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.013 176.094 -0.134 0.000 1.182 2 V CA 0.000 62.181 62.300 -0.199 0.000 1.235 2 V CB 0.000 31.482 31.823 -0.569 0.000 1.184 3 Q N 3.703 123.482 119.800 -0.036 0.000 2.313 3 Q HA 0.607 4.948 4.340 0.002 0.000 0.260 3 Q C -2.235 173.788 176.000 0.038 0.000 0.972 3 Q CA -0.634 55.161 55.803 -0.014 0.000 0.886 3 Q CB 2.405 31.140 28.738 -0.005 0.000 1.373 3 Q HN 0.820 nan 8.270 nan 0.000 0.416 4 L N 4.585 125.819 121.223 0.020 0.000 2.276 4 L HA 0.463 4.804 4.340 0.002 0.000 0.286 4 L C -0.790 176.098 176.870 0.030 0.000 1.024 4 L CA -0.707 54.152 54.840 0.030 0.000 0.826 4 L CB 1.207 43.276 42.059 0.017 0.000 1.211 4 L HN 0.426 nan 8.230 nan 0.000 0.422 5 L N 4.336 125.567 121.223 0.013 0.000 2.305 5 L HA 0.480 4.821 4.340 0.002 0.000 0.284 5 L C -0.329 176.563 176.870 0.035 0.000 1.013 5 L CA 0.024 54.879 54.840 0.026 0.000 0.819 5 L CB 1.403 43.467 42.059 0.008 0.000 1.227 5 L HN 0.504 nan 8.230 nan 0.000 0.417 6 E N 2.827 123.072 120.200 0.075 0.000 2.235 6 E HA 0.841 5.192 4.350 0.002 0.000 0.265 6 E C -0.894 175.764 176.600 0.097 0.000 0.940 6 E CA -0.774 55.698 56.400 0.119 0.000 0.819 6 E CB 1.862 31.677 29.700 0.192 0.000 1.206 6 E HN 0.675 nan 8.360 nan 0.000 0.409 7 S N -1.074 114.692 115.700 0.110 0.000 2.643 7 S HA 0.702 5.173 4.470 0.002 0.000 0.270 7 S C 0.493 175.130 174.600 0.060 0.000 1.166 7 S CA -0.333 57.908 58.200 0.069 0.000 0.815 7 S CB 1.471 64.702 63.200 0.052 0.000 1.139 7 S HN 0.899 nan 8.310 nan 0.000 0.472 8 G N -0.404 108.409 108.800 0.022 0.000 2.232 8 G HA2 0.033 3.994 3.960 0.002 0.000 0.226 8 G HA3 0.033 3.994 3.960 0.002 0.000 0.226 8 G C 0.691 175.559 174.900 -0.053 0.000 0.996 8 G CA 0.173 45.265 45.100 -0.014 0.000 0.626 8 G HN 1.648 nan 8.290 nan 0.000 0.509 9 G N 0.021 108.797 108.800 -0.040 0.000 2.636 9 G HA2 0.700 4.661 3.960 0.002 0.000 0.246 9 G HA3 0.700 4.661 3.960 0.002 0.000 0.246 9 G C 0.601 175.479 174.900 -0.037 0.000 1.216 9 G CA 1.093 46.161 45.100 -0.054 0.000 0.854 9 G HN 1.740 nan 8.290 nan 0.000 0.572 10 G N -0.906 107.873 108.800 -0.034 0.000 2.336 10 G HA2 0.469 4.430 3.960 0.002 0.000 0.286 10 G HA3 0.469 4.430 3.960 0.002 0.000 0.286 10 G C -1.677 173.221 174.900 -0.002 0.000 1.269 10 G CA -0.560 44.527 45.100 -0.020 0.000 0.873 10 G HN 1.146 nan 8.290 nan 0.000 0.494 11 L N 0.365 121.593 121.223 0.009 0.000 2.326 11 L HA 0.842 5.183 4.340 0.002 0.000 0.278 11 L C -0.355 176.550 176.870 0.058 0.000 1.092 11 L CA -0.497 54.375 54.840 0.053 0.000 0.810 11 L CB 1.323 43.418 42.059 0.060 0.000 1.153 11 L HN 0.572 nan 8.230 nan 0.000 0.439 12 V N 4.143 124.104 119.914 0.079 0.000 2.932 12 V HA 0.363 4.484 4.120 0.002 0.000 0.307 12 V C -0.563 175.571 176.094 0.066 0.000 1.147 12 V CA -0.743 61.588 62.300 0.051 0.000 0.951 12 V CB 2.192 34.020 31.823 0.010 0.000 1.031 12 V HN 0.814 nan 8.190 nan 0.000 0.426 13 Q N 4.264 124.091 119.800 0.045 0.000 2.340 13 Q HA 0.385 4.726 4.340 0.002 0.000 0.249 13 Q C -2.509 173.505 176.000 0.024 0.000 0.957 13 Q CA -1.278 54.545 55.803 0.033 0.000 0.882 13 Q CB 1.252 30.001 28.738 0.019 0.000 1.235 13 Q HN 0.407 nan 8.270 nan 0.000 0.439 14 P HA 0.049 nan 4.420 nan 0.000 0.265 14 P C 0.125 177.433 177.300 0.013 0.000 1.193 14 P CA 1.162 64.274 63.100 0.020 0.000 0.765 14 P CB 0.662 32.369 31.700 0.012 0.000 0.823 15 G N 1.659 110.469 108.800 0.016 0.000 2.241 15 G HA2 -0.177 3.784 3.960 0.002 0.000 0.244 15 G HA3 -0.177 3.784 3.960 0.002 0.000 0.244 15 G C 0.686 175.587 174.900 0.003 0.000 0.998 15 G CA -0.071 45.035 45.100 0.010 0.000 0.621 15 G HN 0.879 nan 8.290 nan 0.000 0.519 16 G N -0.312 108.488 108.800 0.001 0.000 2.570 16 G HA2 0.557 4.518 3.960 0.002 0.000 0.276 16 G HA3 0.557 4.518 3.960 0.002 0.000 0.276 16 G C 0.016 174.897 174.900 -0.030 0.000 1.346 16 G CA 0.852 45.944 45.100 -0.012 0.000 1.034 16 G HN 1.017 nan 8.290 nan 0.000 0.512 17 S N -1.576 114.093 115.700 -0.052 0.000 2.570 17 S HA 0.719 5.190 4.470 0.002 0.000 0.286 17 S C -0.820 173.710 174.600 -0.116 0.000 1.099 17 S CA -0.379 57.766 58.200 -0.092 0.000 0.913 17 S CB 1.670 64.818 63.200 -0.086 0.000 1.085 17 S HN 0.462 nan 8.310 nan 0.000 0.480 18 L N 1.442 122.555 121.223 -0.183 0.000 2.424 18 L HA 0.632 4.973 4.340 0.002 0.000 0.258 18 L C -0.636 176.087 176.870 -0.246 0.000 0.995 18 L CA -0.636 54.085 54.840 -0.197 0.000 0.821 18 L CB 2.270 44.191 42.059 -0.230 0.000 1.383 18 L HN 0.459 nan 8.230 nan 0.000 0.410 19 R N 2.543 122.929 120.500 -0.190 0.000 2.451 19 R HA 0.587 4.928 4.340 0.002 0.000 0.307 19 R C -1.564 174.655 176.300 -0.136 0.000 0.965 19 R CA -0.580 55.417 56.100 -0.172 0.000 0.865 19 R CB 1.155 31.397 30.300 -0.096 0.000 1.174 19 R HN 0.552 nan 8.270 nan 0.000 0.455 20 L N 2.519 123.604 121.223 -0.229 0.000 2.375 20 L HA 0.452 4.793 4.340 0.002 0.000 0.271 20 L C 0.063 177.003 176.870 0.116 0.000 1.107 20 L CA -0.494 54.253 54.840 -0.154 0.000 0.806 20 L CB 1.747 43.516 42.059 -0.484 0.000 1.146 20 L HN 0.597 nan 8.230 nan 0.000 0.447 21 S N 0.442 116.272 115.700 0.217 0.000 2.600 21 S HA 0.509 4.980 4.470 0.002 0.000 0.300 21 S C -1.037 173.699 174.600 0.227 0.000 1.087 21 S CA -0.609 57.712 58.200 0.202 0.000 0.965 21 S CB 2.147 65.429 63.200 0.136 0.000 1.089 21 S HN 0.724 nan 8.310 nan 0.000 0.496 22 c N 2.779 121.402 118.600 0.040 0.000 2.789 22 c HA 0.730 5.301 4.570 0.002 0.000 0.324 22 c C 0.052 174.030 174.090 -0.186 0.000 1.042 22 c CA -0.536 55.774 56.329 -0.032 0.000 1.396 22 c CB -1.331 41.097 42.510 -0.138 0.000 1.870 22 c HN 0.977 nan 8.230 nan 0.000 0.470 23 A N 4.605 127.337 122.820 -0.148 0.000 2.350 23 A HA 0.661 4.982 4.320 0.002 0.000 0.293 23 A C 0.651 178.125 177.584 -0.183 0.000 1.231 23 A CA 0.456 52.370 52.037 -0.206 0.000 0.883 23 A CB 0.100 19.027 19.000 -0.121 0.000 1.133 23 A HN 1.715 nan 8.150 nan 0.000 0.533 24 A N 3.023 125.653 122.820 -0.318 0.000 2.316 24 A HA 0.785 5.106 4.320 0.002 0.000 0.284 24 A C 0.518 178.024 177.584 -0.130 0.000 1.115 24 A CA 0.267 52.210 52.037 -0.157 0.000 0.812 24 A CB 0.378 19.253 19.000 -0.208 0.000 1.064 24 A HN 2.087 nan 8.150 nan 0.000 0.489 25 S N -0.426 115.296 115.700 0.038 0.000 2.565 25 S HA 0.691 5.162 4.470 0.002 0.000 0.269 25 S C 0.335 175.040 174.600 0.174 0.000 1.153 25 S CA 0.226 58.445 58.200 0.031 0.000 0.835 25 S CB 1.018 64.219 63.200 0.002 0.000 1.122 25 S HN 2.626 nan 8.310 nan 0.000 0.462 26 G N 0.242 109.123 108.800 0.135 0.000 2.195 26 G HA2 -0.096 3.865 3.960 0.002 0.000 0.246 26 G HA3 -0.096 3.865 3.960 0.002 0.000 0.246 26 G C -0.125 174.954 174.900 0.299 0.000 0.984 26 G CA 0.466 45.662 45.100 0.160 0.000 0.633 26 G HN 2.028 nan 8.290 nan 0.000 0.525 27 F N -1.749 118.227 119.950 0.043 0.000 2.686 27 F HA 0.700 5.229 4.527 0.002 0.000 0.311 27 F C -0.020 175.912 175.800 0.219 0.000 1.128 27 F CA -0.805 57.289 58.000 0.158 0.000 0.946 27 F CB 0.754 39.850 39.000 0.160 0.000 1.336 27 F HN -0.045 nan 8.300 nan 0.000 0.457 28 T N 3.439 118.113 114.554 0.200 0.000 3.182 28 T HA 0.034 4.385 4.350 0.002 0.000 0.274 28 T C 0.750 175.492 174.700 0.070 0.000 0.997 28 T CA 0.046 62.217 62.100 0.118 0.000 1.082 28 T CB -0.653 68.338 68.868 0.205 0.000 1.005 28 T HN 0.600 nan 8.240 nan 0.000 0.688 29 F N 3.281 122.944 119.950 -0.479 0.000 2.115 29 F HA -0.259 4.269 4.527 0.002 0.000 0.300 29 F C 2.248 178.063 175.800 0.026 0.000 1.092 29 F CA 1.802 59.536 58.000 -0.442 0.000 1.245 29 F CB -0.459 38.275 39.000 -0.443 0.000 0.995 29 F HN 0.471 nan 8.300 nan 0.000 0.481 30 S N 0.355 116.077 115.700 0.037 0.000 2.440 30 S HA -0.197 4.274 4.470 0.002 0.000 0.240 30 S C 1.730 176.316 174.600 -0.022 0.000 1.014 30 S CA 1.344 59.539 58.200 -0.009 0.000 0.980 30 S CB -0.493 62.758 63.200 0.086 0.000 0.775 30 S HN 0.500 nan 8.310 nan 0.000 0.499 31 R N -0.397 120.118 120.500 0.026 0.000 2.310 31 R HA 0.185 4.526 4.340 0.002 0.000 0.202 31 R C -0.560 175.665 176.300 -0.125 0.000 0.933 31 R CA 0.288 56.358 56.100 -0.050 0.000 1.054 31 R CB 0.104 30.368 30.300 -0.061 0.000 0.985 31 R HN 0.413 nan 8.270 nan 0.000 0.489 32 Y N -0.304 120.035 120.300 0.065 0.000 2.409 32 Y HA 0.242 4.793 4.550 0.002 0.000 0.339 32 Y C 0.349 176.222 175.900 -0.044 0.000 1.033 32 Y CA -1.158 56.988 58.100 0.077 0.000 1.094 32 Y CB 1.550 40.041 38.460 0.051 0.000 1.210 32 Y HN -0.344 nan 8.280 nan 0.000 0.456 33 V N 5.147 125.130 119.914 0.115 0.000 2.485 33 V HA 0.037 4.158 4.120 0.002 0.000 0.287 33 V C 0.148 176.270 176.094 0.048 0.000 1.022 33 V CA -0.010 62.263 62.300 -0.045 0.000 1.067 33 V CB -0.136 31.565 31.823 -0.204 0.000 0.967 33 V HN 0.616 nan 8.190 nan 0.000 0.479 34 M N 4.640 124.206 119.600 -0.057 0.000 2.472 34 M HA 0.499 4.980 4.480 0.002 0.000 0.331 34 M C -0.832 175.415 176.300 -0.089 0.000 1.170 34 M CA -0.521 54.786 55.300 0.011 0.000 1.009 34 M CB 1.768 34.351 32.600 -0.029 0.000 1.672 34 M HN 0.630 nan 8.290 nan 0.000 0.453 35 W N 0.531 121.781 121.300 -0.082 0.000 2.882 35 W HA 0.539 5.201 4.660 0.002 0.000 0.345 35 W C -1.447 174.961 176.519 -0.185 0.000 1.125 35 W CA -0.063 57.289 57.345 0.012 0.000 1.167 35 W CB 1.091 30.561 29.460 0.017 0.000 1.431 35 W HN 0.536 nan 8.180 nan 0.000 0.543 36 W N 1.843 123.412 121.300 0.448 0.000 2.471 36 W HA 0.647 5.308 4.660 0.001 0.000 0.318 36 W C -1.059 175.692 176.519 0.387 0.000 1.034 36 W CA -0.836 56.736 57.345 0.378 0.000 1.224 36 W CB 1.440 31.133 29.460 0.388 0.000 1.335 36 W HN -0.188 nan 8.180 nan 0.000 0.452 37 V N 4.659 124.864 119.914 0.486 0.000 2.540 37 V HA 0.600 4.721 4.120 0.002 0.000 0.302 37 V C -0.078 176.209 176.094 0.322 0.000 1.035 37 V CA -1.256 61.251 62.300 0.345 0.000 0.873 37 V CB 1.607 33.497 31.823 0.111 0.000 0.992 37 V HN 0.590 nan 8.190 nan 0.000 0.428 38 R N 3.324 123.897 120.500 0.121 0.000 2.832 38 R HA 0.818 5.159 4.340 0.002 0.000 0.271 38 R C -0.997 175.292 176.300 -0.018 0.000 0.996 38 R CA -0.918 55.080 56.100 -0.171 0.000 0.977 38 R CB 2.279 32.152 30.300 -0.713 0.000 1.168 38 R HN 0.650 nan 8.270 nan 0.000 0.482 39 Q N 1.752 121.519 119.800 -0.055 0.000 2.337 39 Q HA 0.427 4.768 4.340 0.002 0.000 0.260 39 Q C -1.405 174.589 176.000 -0.010 0.000 0.982 39 Q CA -0.542 55.281 55.803 0.033 0.000 0.734 39 Q CB 2.132 30.967 28.738 0.162 0.000 1.272 39 Q HN 0.857 nan 8.270 nan 0.000 0.461 40 A N 4.813 127.634 122.820 0.001 0.000 2.445 40 A HA 0.473 4.794 4.320 0.002 0.000 0.242 40 A C -2.293 175.313 177.584 0.037 0.000 1.075 40 A CA -1.045 51.004 52.037 0.020 0.000 0.777 40 A CB -0.150 18.867 19.000 0.028 0.000 1.013 40 A HN 0.568 nan 8.150 nan 0.000 0.493 41 P HA 0.185 nan 4.420 nan 0.000 0.261 41 P C 0.860 178.191 177.300 0.052 0.000 1.183 41 P CA 1.992 65.126 63.100 0.056 0.000 0.761 41 P CB 0.326 32.071 31.700 0.076 0.000 0.785 42 G N 1.973 110.801 108.800 0.046 0.000 2.249 42 G HA2 -0.264 3.697 3.960 0.002 0.000 0.273 42 G HA3 -0.264 3.697 3.960 0.002 0.000 0.273 42 G C -0.010 174.910 174.900 0.034 0.000 1.036 42 G CA 0.100 45.224 45.100 0.040 0.000 0.824 42 G HN 0.553 nan 8.290 nan 0.000 0.504 43 K N -1.224 119.196 120.400 0.034 0.000 2.399 43 K HA 0.691 5.012 4.320 0.002 0.000 0.260 43 K C 0.937 177.555 176.600 0.030 0.000 1.049 43 K CA -0.593 55.713 56.287 0.031 0.000 0.890 43 K CB 1.239 33.759 32.500 0.033 0.000 1.430 43 K HN 0.260 nan 8.250 nan 0.000 0.459 44 G N 0.363 109.182 108.800 0.032 0.000 2.508 44 G HA2 0.457 4.418 3.960 0.002 0.000 0.278 44 G HA3 0.457 4.418 3.960 0.002 0.000 0.278 44 G C -0.666 174.265 174.900 0.051 0.000 1.389 44 G CA -0.665 44.455 45.100 0.034 0.000 1.050 44 G HN 0.276 nan 8.290 nan 0.000 0.522 45 L N 0.112 121.375 121.223 0.066 0.000 2.317 45 L HA 0.509 4.850 4.340 0.002 0.000 0.281 45 L C -0.112 176.840 176.870 0.135 0.000 1.024 45 L CA -0.526 54.377 54.840 0.105 0.000 0.810 45 L CB 1.832 43.955 42.059 0.107 0.000 1.240 45 L HN 0.804 nan 8.230 nan 0.000 0.427 46 E N 3.285 123.574 120.200 0.149 0.000 2.308 46 E HA 0.263 4.614 4.350 0.002 0.000 0.275 46 E C -1.376 175.369 176.600 0.241 0.000 0.890 46 E CA -0.995 55.513 56.400 0.180 0.000 0.754 46 E CB 1.364 31.117 29.700 0.089 0.000 1.207 46 E HN 0.546 nan 8.360 nan 0.000 0.426 47 W N 4.051 125.468 121.300 0.195 0.000 2.170 47 W HA 0.321 4.982 4.660 0.001 0.000 0.336 47 W C -0.827 175.889 176.519 0.329 0.000 1.283 47 W CA -0.658 56.872 57.345 0.309 0.000 1.224 47 W CB 0.333 30.068 29.460 0.459 0.000 1.132 47 W HN 0.382 nan 8.180 nan 0.000 0.571 48 V N 2.212 122.322 119.914 0.326 0.000 2.854 48 V HA 0.079 4.200 4.120 0.002 0.000 0.236 48 V C 0.461 176.641 176.094 0.143 0.000 1.157 48 V CA 1.166 63.539 62.300 0.121 0.000 1.187 48 V CB 0.088 32.162 31.823 0.418 0.000 0.949 48 V HN 0.710 nan 8.190 nan 0.000 0.488 49 S N -0.971 115.057 115.700 0.546 0.000 2.547 49 S HA 0.671 5.142 4.470 0.002 0.000 0.270 49 S C -1.803 173.084 174.600 0.479 0.000 1.150 49 S CA -0.574 57.873 58.200 0.411 0.000 0.850 49 S CB 1.794 65.125 63.200 0.219 0.000 1.118 49 S HN 0.453 nan 8.310 nan 0.000 0.461 50 Y N 1.148 121.428 120.300 -0.032 0.000 2.644 50 Y HA 0.878 5.429 4.550 0.002 0.000 0.338 50 Y C -1.226 174.517 175.900 -0.260 0.000 1.119 50 Y CA -1.229 56.607 58.100 -0.440 0.000 1.060 50 Y CB 1.085 38.617 38.460 -1.546 0.000 1.294 50 Y HN 0.710 nan 8.280 nan 0.000 0.472 51 I N 1.113 121.608 120.570 -0.125 0.000 2.692 51 I HA 0.361 4.532 4.170 0.002 0.000 0.293 51 I C -1.613 174.530 176.117 0.043 0.000 1.200 51 I CA -0.762 60.530 61.300 -0.013 0.000 1.036 51 I CB 1.366 39.393 38.000 0.045 0.000 1.258 51 I HN 0.810 nan 8.210 nan 0.000 0.421 52 W N 7.617 128.948 121.300 0.051 0.000 2.112 52 W HA 0.273 4.934 4.660 0.002 0.000 0.349 52 W C -1.581 174.945 176.519 0.011 0.000 1.289 52 W CA -0.754 56.629 57.345 0.063 0.000 1.256 52 W CB -0.087 29.421 29.460 0.081 0.000 1.148 52 W HN 0.370 nan 8.180 nan 0.000 0.590 53 P HA -0.287 nan 4.420 nan 0.000 0.216 53 P C 1.600 178.951 177.300 0.085 0.000 1.154 53 P CA 3.072 66.231 63.100 0.099 0.000 0.865 53 P CB -0.102 31.668 31.700 0.117 0.000 0.789 54 S N -2.126 113.657 115.700 0.139 0.000 2.447 54 S HA 0.083 4.554 4.470 0.002 0.000 0.233 54 S C 1.797 176.458 174.600 0.102 0.000 1.006 54 S CA 0.923 59.181 58.200 0.097 0.000 0.957 54 S CB -1.425 61.818 63.200 0.072 0.000 0.773 54 S HN 0.338 nan 8.310 nan 0.000 0.507 55 G N 0.273 109.151 108.800 0.131 0.000 2.159 55 G HA2 -0.188 3.773 3.960 0.002 0.000 0.256 55 G HA3 -0.188 3.773 3.960 0.002 0.000 0.256 55 G C 0.796 175.753 174.900 0.096 0.000 0.977 55 G CA 0.192 45.367 45.100 0.124 0.000 0.652 55 G HN 1.028 nan 8.290 nan 0.000 0.531 56 G N -0.756 108.093 108.800 0.082 0.000 2.623 56 G HA2 0.286 4.247 3.960 0.002 0.000 0.214 56 G HA3 0.286 4.247 3.960 0.002 0.000 0.214 56 G C 0.444 175.336 174.900 -0.014 0.000 1.138 56 G CA 0.764 45.877 45.100 0.021 0.000 0.794 56 G HN 0.487 nan 8.290 nan 0.000 0.535 57 N N 0.220 118.937 118.700 0.029 0.000 2.310 57 N HA 0.428 5.169 4.740 0.002 0.000 0.292 57 N C -1.040 174.426 175.510 -0.073 0.000 1.049 57 N CA -0.285 52.733 53.050 -0.054 0.000 0.849 57 N CB 2.148 40.612 38.487 -0.037 0.000 1.532 57 N HN 0.126 nan 8.380 nan 0.000 0.479 58 T N -1.087 113.234 114.554 -0.388 0.000 2.900 58 T HA 0.752 5.103 4.350 0.002 0.000 0.295 58 T C -1.115 173.071 174.700 -0.856 0.000 1.044 58 T CA -0.530 61.306 62.100 -0.440 0.000 0.995 58 T CB 1.203 69.981 68.868 -0.149 0.000 1.072 58 T HN 0.302 nan 8.240 nan 0.000 0.473 59 Y N -0.030 119.872 120.300 -0.664 0.000 2.553 59 Y HA 0.688 5.239 4.550 0.002 0.000 0.347 59 Y C -1.124 174.450 175.900 -0.543 0.000 1.019 59 Y CA -1.268 56.528 58.100 -0.506 0.000 1.032 59 Y CB 2.174 40.170 38.460 -0.774 0.000 1.284 59 Y HN 0.736 nan 8.280 nan 0.000 0.466 60 Y N 0.087 120.580 120.300 0.322 0.000 2.504 60 Y HA 0.667 5.218 4.550 0.002 0.000 0.344 60 Y C -0.042 175.825 175.900 -0.054 0.000 1.023 60 Y CA -1.562 56.620 58.100 0.137 0.000 1.020 60 Y CB 1.765 40.253 38.460 0.046 0.000 1.282 60 Y HN 0.752 nan 8.280 nan 0.000 0.454 61 A N 1.321 123.853 122.820 -0.480 0.000 2.483 61 A HA 0.114 4.435 4.320 0.002 0.000 0.238 61 A C 0.579 178.054 177.584 -0.182 0.000 1.070 61 A CA -0.071 51.609 52.037 -0.596 0.000 0.770 61 A CB 0.143 18.628 19.000 -0.858 0.000 1.008 61 A HN 0.893 nan 8.150 nan 0.000 0.497 62 D N 0.954 121.301 120.400 -0.089 0.000 2.218 62 D HA -0.136 4.505 4.640 0.002 0.000 0.204 62 D C 2.300 178.545 176.300 -0.091 0.000 0.976 62 D CA 1.937 55.915 54.000 -0.037 0.000 0.853 62 D CB -0.123 40.685 40.800 0.012 0.000 0.939 62 D HN 0.659 nan 8.370 nan 0.000 0.481 63 S N 0.165 115.781 115.700 -0.139 0.000 2.348 63 S HA -0.180 4.291 4.470 0.002 0.000 0.221 63 S C 2.229 176.674 174.600 -0.258 0.000 1.033 63 S CA 1.598 59.699 58.200 -0.165 0.000 1.010 63 S CB -0.970 62.132 63.200 -0.165 0.000 0.891 63 S HN 0.270 nan 8.310 nan 0.000 0.442 64 V N -0.593 119.098 119.914 -0.373 0.000 3.306 64 V HA 0.291 4.412 4.120 0.002 0.000 0.264 64 V C 0.830 176.704 176.094 -0.366 0.000 1.149 64 V CA 0.190 62.097 62.300 -0.654 0.000 1.143 64 V CB -1.200 30.032 31.823 -0.984 0.000 0.767 64 V HN 0.329 nan 8.190 nan 0.000 0.476 65 K N 0.901 121.179 120.400 -0.203 0.000 2.524 65 K HA 0.350 4.671 4.320 0.002 0.000 0.279 65 K C 1.404 177.892 176.600 -0.187 0.000 0.993 65 K CA 1.286 57.470 56.287 -0.173 0.000 1.030 65 K CB 0.129 32.592 32.500 -0.061 0.000 0.891 65 K HN 0.652 nan 8.250 nan 0.000 0.488 66 G N 3.529 112.183 108.800 -0.243 0.000 2.363 66 G HA2 -0.345 3.616 3.960 0.002 0.000 0.238 66 G HA3 -0.345 3.616 3.960 0.002 0.000 0.238 66 G C 0.961 175.794 174.900 -0.110 0.000 1.062 66 G CA 0.497 45.501 45.100 -0.161 0.000 0.629 66 G HN 0.692 nan 8.290 nan 0.000 0.514 67 R N -0.995 119.464 120.500 -0.067 0.000 2.225 67 R HA 0.382 4.723 4.340 0.002 0.000 0.194 67 R C 0.235 176.714 176.300 0.298 0.000 0.957 67 R CA 0.286 56.440 56.100 0.089 0.000 1.042 67 R CB 0.285 30.652 30.300 0.112 0.000 1.004 67 R HN 0.286 nan 8.270 nan 0.000 0.509 68 F N 0.769 120.630 119.950 -0.148 0.000 2.458 68 F HA 0.372 4.900 4.527 0.002 0.000 0.330 68 F C 0.207 175.952 175.800 -0.091 0.000 1.082 68 F CA -1.124 56.828 58.000 -0.079 0.000 0.995 68 F CB 1.981 41.002 39.000 0.036 0.000 1.170 68 F HN -0.316 nan 8.300 nan 0.000 0.478 69 T N 4.372 119.031 114.554 0.175 0.000 2.864 69 T HA 0.421 4.772 4.350 0.002 0.000 0.299 69 T C -0.294 174.582 174.700 0.294 0.000 1.011 69 T CA -0.354 61.882 62.100 0.227 0.000 0.975 69 T CB 0.897 69.814 68.868 0.081 0.000 0.962 69 T HN 0.460 nan 8.240 nan 0.000 0.448 70 I N 3.821 124.664 120.570 0.456 0.000 2.472 70 I HA 0.611 4.782 4.170 0.002 0.000 0.290 70 I C 0.194 176.487 176.117 0.294 0.000 1.016 70 I CA 0.332 61.837 61.300 0.340 0.000 1.348 70 I CB 0.626 38.788 38.000 0.270 0.000 1.417 70 I HN 0.803 nan 8.210 nan 0.000 0.521 71 S N 7.093 123.002 115.700 0.349 0.000 2.643 71 S HA 0.720 5.191 4.470 0.002 0.000 0.270 71 S C -1.101 173.757 174.600 0.428 0.000 1.166 71 S CA -1.058 57.336 58.200 0.324 0.000 0.815 71 S CB 2.097 65.457 63.200 0.267 0.000 1.139 71 S HN 0.886 nan 8.310 nan 0.000 0.472 72 R N 0.085 120.822 120.500 0.395 0.000 2.710 72 R HA 0.667 5.008 4.340 0.002 0.000 0.270 72 R C -2.306 174.234 176.300 0.400 0.000 1.021 72 R CA -0.705 55.651 56.100 0.427 0.000 0.889 72 R CB 1.458 31.995 30.300 0.394 0.000 1.243 72 R HN 0.585 nan 8.270 nan 0.000 0.464 73 D N 1.088 121.722 120.400 0.390 0.000 2.446 73 D HA 0.232 4.873 4.640 0.002 0.000 0.251 73 D C -0.331 176.115 176.300 0.244 0.000 1.137 73 D CA -0.519 53.657 54.000 0.293 0.000 0.890 73 D CB 1.113 42.100 40.800 0.312 0.000 1.071 73 D HN 0.502 nan 8.370 nan 0.000 0.528 74 N N 0.765 119.628 118.700 0.272 0.000 2.453 74 N HA -0.136 4.605 4.740 0.002 0.000 0.183 74 N C 1.734 177.343 175.510 0.165 0.000 1.041 74 N CA 0.656 53.881 53.050 0.292 0.000 0.900 74 N CB 0.140 38.761 38.487 0.224 0.000 0.961 74 N HN 0.456 nan 8.380 nan 0.000 0.443 75 S N 0.093 115.863 115.700 0.116 0.000 2.436 75 S HA 0.055 4.526 4.470 0.002 0.000 0.228 75 S C 1.461 176.085 174.600 0.040 0.000 1.014 75 S CA 0.579 58.822 58.200 0.072 0.000 0.950 75 S CB 0.036 63.276 63.200 0.066 0.000 0.784 75 S HN 0.163 nan 8.310 nan 0.000 0.504 76 K N 0.757 121.176 120.400 0.033 0.000 2.374 76 K HA 0.228 4.549 4.320 0.002 0.000 0.196 76 K C -0.197 176.311 176.600 -0.153 0.000 1.023 76 K CA 0.030 56.302 56.287 -0.024 0.000 1.103 76 K CB -0.013 32.503 32.500 0.026 0.000 0.848 76 K HN 0.201 nan 8.250 nan 0.000 0.528 77 N N 1.391 119.966 118.700 -0.208 0.000 2.681 77 N HA -0.130 4.611 4.740 0.002 0.000 0.250 77 N C -0.889 173.894 175.510 -1.212 0.000 1.133 77 N CA 1.323 53.995 53.050 -0.630 0.000 0.732 77 N CB -1.420 36.815 38.487 -0.420 0.000 1.107 77 N HN 0.162 nan 8.380 nan 0.000 0.559 78 T N 0.542 114.640 114.554 -0.761 0.000 2.859 78 T HA 0.625 4.976 4.350 0.002 0.000 0.281 78 T C 0.214 174.583 174.700 -0.552 0.000 1.005 78 T CA -0.641 61.047 62.100 -0.688 0.000 1.025 78 T CB 2.428 70.988 68.868 -0.512 0.000 0.977 78 T HN 0.164 nan 8.240 nan 0.000 0.458 79 L N 2.999 123.967 121.223 -0.425 0.000 2.334 79 L HA 0.705 5.046 4.340 0.002 0.000 0.276 79 L C -1.800 175.003 176.870 -0.111 0.000 1.014 79 L CA -0.573 54.247 54.840 -0.034 0.000 0.815 79 L CB 0.924 43.077 42.059 0.158 0.000 1.268 79 L HN 0.615 nan 8.230 nan 0.000 0.428 80 Y N 4.293 124.876 120.300 0.472 0.000 2.536 80 Y HA 0.696 5.247 4.550 0.002 0.000 0.347 80 Y C -0.957 175.122 175.900 0.298 0.000 1.000 80 Y CA -0.877 57.442 58.100 0.365 0.000 1.051 80 Y CB 1.980 40.540 38.460 0.167 0.000 1.259 80 Y HN 0.496 nan 8.280 nan 0.000 0.468 81 L N 2.756 123.985 121.223 0.009 0.000 2.427 81 L HA 0.460 4.801 4.340 0.002 0.000 0.264 81 L C -0.996 175.660 176.870 -0.356 0.000 0.989 81 L CA -0.634 53.980 54.840 -0.376 0.000 0.865 81 L CB 1.277 42.605 42.059 -1.218 0.000 1.209 81 L HN 0.642 nan 8.230 nan 0.000 0.430 82 Q N 4.623 124.303 119.800 -0.199 0.000 2.293 82 Q HA 0.435 4.776 4.340 0.002 0.000 0.263 82 Q C -1.162 174.597 176.000 -0.402 0.000 1.002 82 Q CA 0.752 56.413 55.803 -0.236 0.000 0.910 82 Q CB 0.802 29.467 28.738 -0.121 0.000 1.185 82 Q HN 0.638 nan 8.270 nan 0.000 0.401 83 M N 4.572 123.848 119.600 -0.540 0.000 2.044 83 M HA 0.421 4.902 4.480 0.002 0.000 0.333 83 M C -0.795 175.300 176.300 -0.342 0.000 1.004 83 M CA -0.608 54.202 55.300 -0.818 0.000 0.954 83 M CB 1.089 33.039 32.600 -1.082 0.000 1.468 83 M HN 0.511 nan 8.290 nan 0.000 0.414 84 N N 0.511 119.137 118.700 -0.124 0.000 2.483 84 N HA 0.396 5.137 4.740 0.002 0.000 0.285 84 N C -0.043 175.507 175.510 0.067 0.000 1.210 84 N CA -0.383 52.653 53.050 -0.023 0.000 0.931 84 N CB 1.616 40.095 38.487 -0.013 0.000 1.220 84 N HN 0.607 nan 8.380 nan 0.000 0.542 85 S N -0.353 115.368 115.700 0.035 0.000 3.559 85 S HA -0.182 4.289 4.470 0.002 0.000 0.369 85 S C 0.238 174.886 174.600 0.079 0.000 0.987 85 S CA 0.169 58.396 58.200 0.045 0.000 1.187 85 S CB -1.582 61.641 63.200 0.038 0.000 0.914 85 S HN 0.377 nan 8.310 nan 0.000 0.480 86 L N 0.914 122.182 121.223 0.075 0.000 2.490 86 L HA 0.171 4.512 4.340 0.002 0.000 0.274 86 L C 1.103 178.020 176.870 0.079 0.000 1.201 86 L CA 0.607 55.510 54.840 0.105 0.000 0.869 86 L CB 0.319 42.410 42.059 0.054 0.000 1.123 86 L HN 0.336 nan 8.230 nan 0.000 0.484 87 R N 1.704 122.260 120.500 0.093 0.000 2.828 87 R HA 0.486 4.827 4.340 0.002 0.000 0.264 87 R C 0.828 177.171 176.300 0.072 0.000 1.022 87 R CA -0.311 55.826 56.100 0.062 0.000 1.021 87 R CB 1.213 31.540 30.300 0.044 0.000 1.163 87 R HN 0.709 nan 8.270 nan 0.000 0.494 88 A N 1.438 124.289 122.820 0.053 0.000 1.908 88 A HA -0.204 4.117 4.320 0.002 0.000 0.218 88 A C 1.562 179.189 177.584 0.073 0.000 1.181 88 A CA 1.839 53.910 52.037 0.058 0.000 0.627 88 A CB -0.533 18.487 19.000 0.033 0.000 0.818 88 A HN 0.847 nan 8.150 nan 0.000 0.445 89 E N 0.060 120.296 120.200 0.060 0.000 2.516 89 E HA -0.135 4.216 4.350 0.002 0.000 0.199 89 E C -0.240 176.413 176.600 0.089 0.000 1.069 89 E CA 0.954 57.389 56.400 0.059 0.000 0.876 89 E CB -0.370 29.349 29.700 0.032 0.000 0.843 89 E HN 0.550 nan 8.360 nan 0.000 0.530 90 D N 1.462 121.943 120.400 0.136 0.000 2.328 90 D HA 0.022 4.663 4.640 0.002 0.000 0.221 90 D C -0.163 176.313 176.300 0.293 0.000 1.072 90 D CA 0.234 54.380 54.000 0.243 0.000 0.850 90 D CB 0.183 41.177 40.800 0.323 0.000 0.922 90 D HN -0.003 nan 8.370 nan 0.000 0.516 91 T N 1.472 116.142 114.554 0.195 0.000 2.817 91 T HA 0.471 4.822 4.350 0.002 0.000 0.295 91 T C 0.211 175.008 174.700 0.162 0.000 0.958 91 T CA 0.031 62.244 62.100 0.188 0.000 1.157 91 T CB 0.771 69.726 68.868 0.144 0.000 0.898 91 T HN 0.172 nan 8.240 nan 0.000 0.536 92 A N 3.176 126.110 122.820 0.190 0.000 2.522 92 A HA 0.582 4.903 4.320 0.002 0.000 0.291 92 A C -0.956 176.662 177.584 0.056 0.000 1.039 92 A CA -0.821 51.242 52.037 0.044 0.000 0.643 92 A CB 0.682 19.584 19.000 -0.163 0.000 1.310 92 A HN 0.549 nan 8.150 nan 0.000 0.436 93 V N 0.929 120.800 119.914 -0.072 0.000 2.530 93 V HA 0.321 4.442 4.120 0.002 0.000 0.282 93 V C -0.885 175.017 176.094 -0.320 0.000 1.048 93 V CA 0.416 62.617 62.300 -0.164 0.000 0.997 93 V CB 0.379 32.036 31.823 -0.277 0.000 0.987 93 V HN 0.647 nan 8.190 nan 0.000 0.477 94 Y N 4.319 124.504 120.300 -0.193 0.000 2.334 94 Y HA 0.536 5.087 4.550 0.002 0.000 0.336 94 Y C -0.346 175.570 175.900 0.027 0.000 0.960 94 Y CA -0.421 57.690 58.100 0.017 0.000 1.164 94 Y CB 1.248 39.772 38.460 0.107 0.000 1.155 94 Y HN 0.533 nan 8.280 nan 0.000 0.478 95 Y N 2.150 122.715 120.300 0.443 0.000 2.360 95 Y HA 0.458 5.009 4.550 0.002 0.000 0.337 95 Y C 0.347 176.389 175.900 0.237 0.000 1.039 95 Y CA -1.552 56.760 58.100 0.354 0.000 1.109 95 Y CB 0.971 39.672 38.460 0.401 0.000 1.201 95 Y HN 0.639 nan 8.280 nan 0.000 0.458 96 c N 1.046 119.693 118.600 0.078 0.000 2.401 96 c HA 1.001 5.572 4.570 0.002 0.000 0.365 96 c C 0.146 174.090 174.090 -0.242 0.000 1.250 96 c CA -0.692 55.398 56.329 -0.399 0.000 2.131 96 c CB -0.195 41.836 42.510 -0.799 0.000 2.445 96 c HN 1.011 nan 8.230 nan 0.000 0.550 97 A N 2.120 124.730 122.820 -0.349 0.000 2.609 97 A HA 0.929 5.250 4.320 0.002 0.000 0.291 97 A C -0.660 176.803 177.584 -0.202 0.000 1.096 97 A CA -0.212 51.501 52.037 -0.541 0.000 0.684 97 A CB 1.615 19.783 19.000 -1.387 0.000 1.282 97 A HN 1.538 nan 8.150 nan 0.000 0.412 98 S N -0.833 114.740 115.700 -0.211 0.000 2.565 98 S HA 0.608 5.079 4.470 0.002 0.000 0.269 98 S C -0.967 173.509 174.600 -0.208 0.000 1.153 98 S CA 0.102 58.266 58.200 -0.059 0.000 0.835 98 S CB 1.780 64.924 63.200 -0.094 0.000 1.122 98 S HN 1.491 nan 8.310 nan 0.000 0.462 99 S N 2.520 118.111 115.700 -0.182 0.000 2.955 99 S HA 0.250 4.721 4.470 0.002 0.000 0.294 99 S C 0.560 174.938 174.600 -0.370 0.000 1.198 99 S CA -0.452 57.569 58.200 -0.299 0.000 1.008 99 S CB -0.462 62.568 63.200 -0.283 0.000 1.279 99 S HN 0.693 nan 8.310 nan 0.000 0.508 100 Y N 4.231 124.148 120.300 -0.638 0.000 2.207 100 Y HA -0.159 4.392 4.550 0.001 0.000 0.287 100 Y C 1.497 177.025 175.900 -0.620 0.000 1.156 100 Y CA 2.072 59.680 58.100 -0.821 0.000 1.182 100 Y CB -0.163 37.839 38.460 -0.763 0.000 0.979 100 Y HN 0.553 nan 8.280 nan 0.000 0.521 101 D N -1.277 118.630 120.400 -0.822 0.000 2.144 101 D HA -0.140 4.501 4.640 0.002 0.000 0.200 101 D C 1.097 176.888 176.300 -0.849 0.000 0.978 101 D CA 2.003 55.231 54.000 -1.287 0.000 0.833 101 D CB -0.129 39.597 40.800 -1.790 0.000 0.961 101 D HN 0.389 nan 8.370 nan 0.000 0.470 102 F N -2.392 117.307 119.950 -0.418 0.000 2.522 102 F HA -0.310 4.218 4.527 0.001 0.000 0.726 102 F C 1.516 177.216 175.800 -0.167 0.000 0.486 102 F CA 1.105 59.003 58.000 -0.169 0.000 0.817 102 F CB -2.054 36.937 39.000 -0.016 0.000 1.661 102 F HN 0.233 nan 8.300 nan 0.000 0.273 103 W N 2.239 123.621 121.300 0.137 0.000 2.465 103 W HA 0.145 4.806 4.660 0.001 0.000 0.268 103 W C 2.049 178.555 176.519 -0.022 0.000 1.242 103 W CA 1.603 58.968 57.345 0.033 0.000 1.248 103 W CB -1.577 27.895 29.460 0.019 0.000 1.118 103 W HN 0.256 nan 8.180 nan 0.000 0.587 104 S N 0.618 116.030 115.700 -0.480 0.000 2.402 104 S HA -0.217 4.254 4.470 0.002 0.000 0.229 104 S C 1.169 175.642 174.600 -0.212 0.000 1.021 104 S CA 0.922 58.932 58.200 -0.317 0.000 0.974 104 S CB -0.946 61.973 63.200 -0.469 0.000 0.800 104 S HN 0.457 nan 8.310 nan 0.000 0.484 105 N N 1.339 119.889 118.700 -0.250 0.000 2.741 105 N HA -0.144 4.597 4.740 0.002 0.000 0.251 105 N C -0.082 175.161 175.510 -0.446 0.000 1.112 105 N CA 1.070 53.939 53.050 -0.301 0.000 0.750 105 N CB -1.755 36.605 38.487 -0.210 0.000 1.119 105 N HN 0.813 nan 8.380 nan 0.000 0.561 106 A N -0.492 122.057 122.820 -0.452 0.000 2.330 106 A HA 0.758 5.079 4.320 0.002 0.000 0.329 106 A C -0.253 176.966 177.584 -0.608 0.000 1.135 106 A CA -0.545 51.202 52.037 -0.484 0.000 0.817 106 A CB 0.554 19.406 19.000 -0.247 0.000 1.269 106 A HN 0.054 nan 8.150 nan 0.000 0.469 107 F N 1.655 121.408 119.950 -0.328 0.000 2.509 107 F HA 0.162 4.689 4.527 0.001 0.000 0.350 107 F C 0.665 176.304 175.800 -0.267 0.000 1.220 107 F CA -0.191 57.515 58.000 -0.490 0.000 1.151 107 F CB 0.215 38.709 39.000 -0.842 0.000 1.379 107 F HN 0.595 nan 8.300 nan 0.000 0.610 108 D N 2.279 122.578 120.400 -0.168 0.000 2.123 108 D HA -0.052 4.589 4.640 0.002 0.000 0.200 108 D C 1.052 177.301 176.300 -0.084 0.000 0.976 108 D CA 1.286 55.220 54.000 -0.110 0.000 0.831 108 D CB 0.243 40.940 40.800 -0.172 0.000 0.974 108 D HN 0.342 nan 8.370 nan 0.000 0.469 109 I N -2.367 118.061 120.570 -0.237 0.000 2.493 109 I HA 0.526 4.697 4.170 0.002 0.000 0.298 109 I C -1.165 174.797 176.117 -0.258 0.000 0.998 109 I CA -0.780 60.386 61.300 -0.223 0.000 1.137 109 I CB 1.270 39.008 38.000 -0.438 0.000 1.310 109 I HN -0.188 nan 8.210 nan 0.000 0.445 110 W N 2.999 124.203 121.300 -0.160 0.000 2.950 110 W HA 0.723 5.384 4.660 0.001 0.000 0.340 110 W C 0.470 176.954 176.519 -0.058 0.000 1.139 110 W CA -0.390 56.876 57.345 -0.131 0.000 1.188 110 W CB 1.767 31.096 29.460 -0.218 0.000 1.426 110 W HN 0.792 nan 8.180 nan 0.000 0.531 111 G N 1.164 110.120 108.800 0.259 0.000 2.651 111 G HA2 0.203 4.164 3.960 0.002 0.000 0.260 111 G HA3 0.203 4.164 3.960 0.002 0.000 0.260 111 G C 0.740 175.824 174.900 0.307 0.000 1.216 111 G CA -0.317 44.919 45.100 0.225 0.000 0.913 111 G HN 0.535 nan 8.290 nan 0.000 0.535 112 Q N -0.226 119.703 119.800 0.215 0.000 2.369 112 Q HA 0.217 4.558 4.340 0.002 0.000 0.206 112 Q C 0.838 177.001 176.000 0.271 0.000 0.963 112 Q CA 1.204 57.127 55.803 0.200 0.000 0.894 112 Q CB -0.341 28.463 28.738 0.109 0.000 0.965 112 Q HN 1.846 nan 8.270 nan 0.000 0.475 113 G N -0.323 108.627 108.800 0.249 0.000 2.587 113 G HA2 -0.030 3.931 3.960 0.002 0.000 0.686 113 G HA3 -0.030 3.931 3.960 0.002 0.000 0.686 113 G C -1.256 173.651 174.900 0.012 0.000 1.236 113 G CA -0.256 44.826 45.100 -0.029 0.000 0.820 113 G HN 0.349 nan 8.290 nan 0.000 0.645 114 T N 0.270 114.814 114.554 -0.016 0.000 3.172 114 T HA 0.545 4.896 4.350 0.002 0.000 0.320 114 T C -0.290 174.445 174.700 0.057 0.000 1.085 114 T CA -0.183 61.944 62.100 0.045 0.000 1.052 114 T CB 1.162 70.085 68.868 0.092 0.000 1.107 114 T HN 1.243 nan 8.240 nan 0.000 0.458 115 M N 5.787 125.408 119.600 0.036 0.000 2.162 115 M HA 0.582 5.063 4.480 0.002 0.000 0.356 115 M C -1.285 175.057 176.300 0.070 0.000 1.303 115 M CA -0.148 55.186 55.300 0.057 0.000 1.116 115 M CB 0.542 33.156 32.600 0.023 0.000 1.632 115 M HN 0.352 nan 8.290 nan 0.000 0.469 116 V N 5.318 125.314 119.914 0.137 0.000 2.350 116 V HA 0.467 4.588 4.120 0.002 0.000 0.285 116 V C -0.406 175.762 176.094 0.122 0.000 1.014 116 V CA -0.595 61.755 62.300 0.083 0.000 0.831 116 V CB 1.456 33.280 31.823 0.001 0.000 1.000 116 V HN 0.891 nan 8.190 nan 0.000 0.433 117 T N 4.637 119.246 114.554 0.092 0.000 2.772 117 T HA 0.471 4.822 4.350 0.002 0.000 0.288 117 T C -0.221 174.561 174.700 0.137 0.000 0.994 117 T CA -0.374 61.806 62.100 0.132 0.000 0.951 117 T CB 1.450 70.399 68.868 0.136 0.000 0.933 117 T HN 0.288 nan 8.240 nan 0.000 0.447 118 V N 3.522 123.520 119.914 0.139 0.000 2.294 118 V HA 0.627 4.748 4.120 0.002 0.000 0.272 118 V C 0.101 176.264 176.094 0.115 0.000 1.027 118 V CA -0.412 61.957 62.300 0.114 0.000 0.823 118 V CB 0.847 32.726 31.823 0.094 0.000 1.030 118 V HN 0.904 nan 8.190 nan 0.000 0.457 119 S N 2.576 118.353 115.700 0.127 0.000 2.540 119 S HA 0.399 4.870 4.470 0.002 0.000 0.275 119 S C 0.939 175.535 174.600 -0.007 0.000 1.123 119 S CA 0.104 58.344 58.200 0.066 0.000 0.907 119 S CB 2.185 65.478 63.200 0.154 0.000 1.081 119 S HN 0.838 nan 8.310 nan 0.000 0.476 120 S N 2.972 118.625 115.700 -0.078 0.000 2.527 120 S HA 0.335 4.806 4.470 0.002 0.000 0.222 120 S C 0.928 175.429 174.600 -0.166 0.000 0.985 120 S CA 0.242 58.389 58.200 -0.087 0.000 0.921 120 S CB -0.329 62.828 63.200 -0.072 0.000 0.772 120 S HN 1.048 nan 8.310 nan 0.000 0.529 121 A N 2.163 124.777 122.820 -0.345 0.000 2.406 121 A HA 0.601 4.922 4.320 0.002 0.000 0.243 121 A C 0.607 177.924 177.584 -0.445 0.000 1.082 121 A CA -0.013 51.702 52.037 -0.537 0.000 0.786 121 A CB 0.236 18.645 19.000 -0.984 0.000 1.029 121 A HN 0.757 nan 8.150 nan 0.000 0.495 122 S N 0.018 115.588 115.700 -0.216 0.000 2.648 122 S HA 0.604 5.075 4.470 0.002 0.000 0.305 122 S C -0.137 174.659 174.600 0.327 0.000 1.094 122 S CA -0.432 57.825 58.200 0.095 0.000 0.983 122 S CB 0.980 64.216 63.200 0.061 0.000 1.101 122 S HN 0.717 nan 8.310 nan 0.000 0.514 123 T N 2.430 117.210 114.554 0.376 0.000 2.751 123 T HA 0.192 4.543 4.350 0.002 0.000 0.279 123 T C -0.091 174.787 174.700 0.296 0.000 0.941 123 T CA 0.358 62.686 62.100 0.379 0.000 1.192 123 T CB -0.588 68.412 68.868 0.221 0.000 0.883 123 T HN 0.583 nan 8.240 nan 0.000 0.534 124 K N 2.176 122.785 120.400 0.349 0.000 2.375 124 K HA 0.620 4.941 4.320 0.002 0.000 0.249 124 K C 0.253 176.988 176.600 0.225 0.000 0.942 124 K CA -0.802 55.626 56.287 0.235 0.000 0.806 124 K CB 1.751 34.353 32.500 0.170 0.000 1.227 124 K HN 0.646 nan 8.250 nan 0.000 0.430 125 G N 2.662 111.557 108.800 0.159 0.000 2.476 125 G HA2 0.396 4.357 3.960 0.002 0.000 0.286 125 G HA3 0.396 4.357 3.960 0.002 0.000 0.286 125 G C -2.538 172.366 174.900 0.006 0.000 1.177 125 G CA -1.234 43.925 45.100 0.098 0.000 0.870 125 G HN 0.429 nan 8.290 nan 0.000 0.528 126 P HA 0.248 nan 4.420 nan 0.000 0.285 126 P C -0.378 176.842 177.300 -0.132 0.000 1.259 126 P CA -0.367 62.690 63.100 -0.072 0.000 0.794 126 P CB 1.564 33.142 31.700 -0.204 0.000 0.940 127 S N 1.879 117.473 115.700 -0.176 0.000 2.448 127 S HA 0.232 4.703 4.470 0.002 0.000 0.279 127 S C 0.286 174.454 174.600 -0.720 0.000 1.195 127 S CA -0.457 57.475 58.200 -0.448 0.000 1.051 127 S CB 0.040 62.964 63.200 -0.461 0.000 0.948 127 S HN 0.198 nan 8.310 nan 0.000 0.493 128 V N 5.778 125.316 119.914 -0.627 0.000 2.364 128 V HA 0.445 4.566 4.120 0.002 0.000 0.272 128 V C -0.657 175.126 176.094 -0.518 0.000 1.036 128 V CA -0.439 61.581 62.300 -0.466 0.000 0.880 128 V CB 0.017 31.692 31.823 -0.248 0.000 0.991 128 V HN 0.651 nan 8.190 nan 0.000 0.460 129 F N 6.342 126.309 119.950 0.027 0.000 2.492 129 F HA 0.651 5.179 4.527 0.002 0.000 0.327 129 F C -2.147 173.683 175.800 0.051 0.000 1.079 129 F CA -3.074 54.948 58.000 0.035 0.000 0.967 129 F CB 1.730 40.753 39.000 0.038 0.000 1.169 129 F HN 0.281 nan 8.300 nan 0.000 0.472 130 P HA 0.285 nan 4.420 nan 0.000 0.284 130 P C -0.886 176.520 177.300 0.176 0.000 1.253 130 P CA -0.266 62.946 63.100 0.188 0.000 0.800 130 P CB 1.275 33.069 31.700 0.157 0.000 0.961 131 L N 2.230 123.559 121.223 0.176 0.000 2.353 131 L HA 0.427 4.768 4.340 0.002 0.000 0.269 131 L C 0.928 177.867 176.870 0.115 0.000 1.085 131 L CA -0.830 54.090 54.840 0.135 0.000 0.938 131 L CB 0.271 42.413 42.059 0.138 0.000 1.312 131 L HN 0.374 nan 8.230 nan 0.000 0.429 132 A N 4.815 127.693 122.820 0.096 0.000 2.498 132 A HA 0.444 4.765 4.320 0.002 0.000 0.239 132 A C -1.997 175.621 177.584 0.058 0.000 1.068 132 A CA -0.842 51.246 52.037 0.085 0.000 0.766 132 A CB -0.374 18.671 19.000 0.075 0.000 1.003 132 A HN 0.365 nan 8.150 nan 0.000 0.497 133 P HA 0.371 nan 4.420 nan 0.000 0.270 133 P C -0.082 177.235 177.300 0.028 0.000 1.223 133 P CA -0.112 63.003 63.100 0.024 0.000 0.785 133 P CB 0.698 32.410 31.700 0.020 0.000 0.923 134 C N 0.396 119.706 119.300 0.017 0.000 3.233 134 C HA 0.369 4.830 4.460 0.002 0.000 0.358 134 C C 1.833 176.830 174.990 0.010 0.000 1.461 134 C CA 0.425 59.453 59.018 0.017 0.000 1.180 134 C CB 0.742 28.492 27.740 0.017 0.000 1.604 134 C HN 0.665 nan 8.230 nan 0.000 0.437 135 S N 0.902 116.608 115.700 0.010 0.000 2.446 135 S HA 0.069 4.540 4.470 0.002 0.000 0.225 135 S C 1.198 175.800 174.600 0.003 0.000 1.016 135 S CA 0.444 58.648 58.200 0.006 0.000 0.943 135 S CB -0.243 62.961 63.200 0.007 0.000 0.786 135 S HN 0.791 nan 8.310 nan 0.000 0.508 136 R N 1.316 121.819 120.500 0.003 0.000 2.310 136 R HA 0.286 4.628 4.340 0.002 0.000 0.202 136 R C 1.596 177.896 176.300 0.000 0.000 0.933 136 R CA 0.720 56.820 56.100 0.001 0.000 1.054 136 R CB -0.538 29.763 30.300 0.001 0.000 0.985 136 R HN 0.560 nan 8.270 nan 0.000 0.489 137 S N 0.282 115.982 115.700 0.001 0.000 2.603 137 S HA 0.021 4.492 4.470 0.002 0.000 0.232 137 S C 0.431 175.026 174.600 -0.008 0.000 1.016 137 S CA -0.318 57.880 58.200 -0.003 0.000 0.976 137 S CB 0.358 63.558 63.200 -0.000 0.000 0.921 137 S HN 0.331 nan 8.310 nan 0.000 0.516 138 T N 1.379 115.930 114.554 -0.005 0.000 2.867 138 T HA 0.710 5.061 4.350 0.002 0.000 0.282 138 T C -0.408 174.289 174.700 -0.006 0.000 1.000 138 T CA -0.460 61.636 62.100 -0.007 0.000 1.042 138 T CB 1.523 70.389 68.868 -0.003 0.000 0.973 138 T HN 0.372 nan 8.240 nan 0.000 0.465 139 S N 1.962 117.657 115.700 -0.007 0.000 2.603 139 S HA 0.585 5.057 4.470 0.002 0.000 0.274 139 S C -0.292 174.305 174.600 -0.005 0.000 1.168 139 S CA -0.143 58.054 58.200 -0.005 0.000 0.963 139 S CB 1.440 64.637 63.200 -0.005 0.000 1.078 139 S HN 1.544 nan 8.310 nan 0.000 0.477 140 E N 2.474 122.672 120.200 -0.003 0.000 3.221 140 E HA -0.331 4.020 4.350 0.002 0.000 0.267 140 E C 0.812 177.411 176.600 -0.003 0.000 1.421 140 E CA 1.018 57.417 56.400 -0.003 0.000 1.922 140 E CB -2.163 27.535 29.700 -0.003 0.000 2.010 140 E HN 1.445 nan 8.360 nan 0.000 0.520 141 S N 0.141 115.839 115.700 -0.003 0.000 2.383 141 S HA -0.067 4.404 4.470 0.002 0.000 0.227 141 S C 1.328 175.924 174.600 -0.006 0.000 1.026 141 S CA 1.784 59.983 58.200 -0.002 0.000 0.981 141 S CB -0.448 62.751 63.200 -0.001 0.000 0.818 141 S HN 0.755 nan 8.310 nan 0.000 0.472 142 T N 2.076 116.623 114.554 -0.012 0.000 2.928 142 T HA 0.473 4.824 4.350 0.002 0.000 0.305 142 T C -0.295 174.389 174.700 -0.025 0.000 1.035 142 T CA 0.150 62.237 62.100 -0.022 0.000 1.145 142 T CB 0.253 69.106 68.868 -0.025 0.000 0.963 142 T HN 0.607 nan 8.240 nan 0.000 0.545 143 A N 3.551 126.347 122.820 -0.040 0.000 2.343 143 A HA 0.801 5.122 4.320 0.002 0.000 0.316 143 A C -0.039 177.493 177.584 -0.086 0.000 1.104 143 A CA -0.591 51.418 52.037 -0.046 0.000 0.768 143 A CB 1.286 20.267 19.000 -0.032 0.000 1.213 143 A HN 1.172 nan 8.150 nan 0.000 0.456 144 A N 1.747 124.525 122.820 -0.070 0.000 2.310 144 A HA 0.789 5.110 4.320 0.002 0.000 0.299 144 A C -0.354 177.172 177.584 -0.097 0.000 1.147 144 A CA -0.295 51.687 52.037 -0.092 0.000 0.818 144 A CB 0.188 19.165 19.000 -0.039 0.000 1.096 144 A HN 1.970 nan 8.150 nan 0.000 0.495 145 L N -0.621 120.506 121.223 -0.159 0.000 2.479 145 L HA 1.064 5.405 4.340 0.002 0.000 0.255 145 L C -0.075 176.753 176.870 -0.072 0.000 1.026 145 L CA -0.029 54.749 54.840 -0.104 0.000 0.842 145 L CB 1.632 43.599 42.059 -0.154 0.000 1.444 145 L HN 1.207 nan 8.230 nan 0.000 0.409 146 G N -1.039 107.854 108.800 0.155 0.000 2.561 146 G HA2 0.577 4.538 3.960 0.002 0.000 0.310 146 G HA3 0.577 4.538 3.960 0.002 0.000 0.310 146 G C -2.025 173.147 174.900 0.454 0.000 1.292 146 G CA -0.445 44.888 45.100 0.389 0.000 0.811 146 G HN 0.798 nan 8.290 nan 0.000 0.482 147 c N -0.336 118.504 118.600 0.399 0.000 2.482 147 c HA 0.640 5.211 4.570 0.002 0.000 0.317 147 c C -0.529 173.671 174.090 0.184 0.000 1.197 147 c CA -0.523 55.931 56.329 0.209 0.000 1.432 147 c CB 0.701 43.231 42.510 0.034 0.000 2.062 147 c HN 0.717 nan 8.230 nan 0.000 0.471 148 L N 5.279 126.607 121.223 0.176 0.000 2.288 148 L HA 0.508 4.849 4.340 0.002 0.000 0.283 148 L C -0.334 176.611 176.870 0.124 0.000 1.072 148 L CA 0.268 55.221 54.840 0.188 0.000 0.862 148 L CB 0.658 42.869 42.059 0.254 0.000 1.245 148 L HN 0.526 nan 8.230 nan 0.000 0.432 149 V N 5.854 125.820 119.914 0.087 0.000 2.356 149 V HA 0.296 4.417 4.120 0.002 0.000 0.258 149 V C 0.448 176.634 176.094 0.154 0.000 1.065 149 V CA -0.323 61.988 62.300 0.019 0.000 0.935 149 V CB 0.233 32.026 31.823 -0.050 0.000 1.061 149 V HN 0.651 nan 8.190 nan 0.000 0.484 150 K N 2.965 123.436 120.400 0.118 0.000 2.259 150 K HA 0.342 4.663 4.320 0.002 0.000 0.249 150 K C -0.428 176.288 176.600 0.193 0.000 0.942 150 K CA -0.662 55.748 56.287 0.207 0.000 0.816 150 K CB 1.212 33.882 32.500 0.282 0.000 1.155 150 K HN 0.653 nan 8.250 nan 0.000 0.428 151 D N 2.076 122.568 120.400 0.153 0.000 2.705 151 D HA -0.225 4.416 4.640 0.002 0.000 0.240 151 D C -0.969 175.399 176.300 0.113 0.000 1.137 151 D CA 1.159 55.209 54.000 0.083 0.000 0.677 151 D CB -1.333 39.520 40.800 0.087 0.000 1.049 151 D HN 0.461 nan 8.370 nan 0.000 0.427 152 Y N -1.459 118.864 120.300 0.039 0.000 2.528 152 Y HA 0.780 5.331 4.550 0.002 0.000 0.335 152 Y C -0.812 175.219 175.900 0.217 0.000 1.093 152 Y CA -1.590 56.485 58.100 -0.041 0.000 1.134 152 Y CB 1.525 39.769 38.460 -0.360 0.000 1.253 152 Y HN -0.056 nan 8.280 nan 0.000 0.478 153 F N 3.380 123.415 119.950 0.140 0.000 2.650 153 F HA 0.623 5.150 4.527 0.001 0.000 0.310 153 F C -2.940 173.104 175.800 0.406 0.000 1.112 153 F CA -2.255 55.902 58.000 0.262 0.000 0.986 153 F CB 2.320 41.395 39.000 0.125 0.000 1.285 153 F HN 0.442 nan 8.300 nan 0.000 0.440 154 P HA 0.212 nan 4.420 nan 0.000 0.302 154 P C -0.956 176.309 177.300 -0.058 0.000 1.307 154 P CA -0.201 62.405 63.100 -0.825 0.000 0.754 154 P CB 0.967 32.111 31.700 -0.926 0.000 1.298 155 E N 0.006 120.024 120.200 -0.304 0.000 2.392 155 E HA 0.240 4.591 4.350 0.002 0.000 0.259 155 E C -1.790 174.768 176.600 -0.071 0.000 1.108 155 E CA -1.085 55.223 56.400 -0.153 0.000 0.916 155 E CB -0.202 29.240 29.700 -0.430 0.000 0.989 155 E HN 0.441 nan 8.360 nan 0.000 0.432 156 P HA 0.237 nan 4.420 nan 0.000 0.289 156 P C -0.935 176.387 177.300 0.037 0.000 1.302 156 P CA -0.622 62.483 63.100 0.009 0.000 0.923 156 P CB 1.273 32.950 31.700 -0.039 0.000 1.238 157 V N -2.430 117.431 119.914 -0.088 0.000 2.850 157 V HA 0.901 5.022 4.120 0.002 0.000 0.315 157 V C -0.084 175.940 176.094 -0.117 0.000 1.064 157 V CA -0.624 61.565 62.300 -0.186 0.000 0.979 157 V CB 1.112 32.628 31.823 -0.512 0.000 1.039 157 V HN 0.804 nan 8.190 nan 0.000 0.452 158 T N -0.084 114.405 114.554 -0.108 0.000 2.861 158 T HA 0.800 5.151 4.350 0.002 0.000 0.287 158 T C -0.840 173.801 174.700 -0.098 0.000 1.003 158 T CA -0.637 61.415 62.100 -0.081 0.000 0.977 158 T CB 1.432 70.261 68.868 -0.065 0.000 0.996 158 T HN 0.888 nan 8.240 nan 0.000 0.448 159 V N 3.117 122.984 119.914 -0.077 0.000 2.588 159 V HA 0.843 4.964 4.120 0.002 0.000 0.304 159 V C -0.071 175.975 176.094 -0.080 0.000 1.042 159 V CA -0.669 61.563 62.300 -0.114 0.000 0.877 159 V CB 1.756 33.525 31.823 -0.090 0.000 0.996 159 V HN 1.313 nan 8.190 nan 0.000 0.425 160 S N 2.595 118.200 115.700 -0.159 0.000 2.618 160 S HA 0.824 5.295 4.470 0.002 0.000 0.277 160 S C -1.885 172.599 174.600 -0.193 0.000 1.138 160 S CA -0.843 57.323 58.200 -0.057 0.000 0.844 160 S CB 1.879 65.071 63.200 -0.014 0.000 1.127 160 S HN 0.509 nan 8.310 nan 0.000 0.474 161 W N 0.910 122.214 121.300 0.008 0.000 2.702 161 W HA 0.546 5.207 4.660 0.002 0.000 0.331 161 W C -0.115 176.430 176.519 0.043 0.000 1.049 161 W CA -0.254 57.112 57.345 0.036 0.000 1.230 161 W CB 0.949 30.435 29.460 0.044 0.000 1.408 161 W HN 0.855 nan 8.180 nan 0.000 0.492 162 N N 1.547 120.400 118.700 0.254 0.000 2.710 162 N HA -0.249 4.492 4.740 0.002 0.000 0.249 162 N C 0.130 175.689 175.510 0.083 0.000 1.059 162 N CA 1.703 54.844 53.050 0.152 0.000 0.720 162 N CB -1.788 36.802 38.487 0.172 0.000 0.983 162 N HN 0.516 nan 8.380 nan 0.000 0.544 163 S N -3.097 112.630 115.700 0.046 0.000 3.641 163 S HA -0.106 4.365 4.470 0.002 0.000 0.346 163 S C 1.395 176.013 174.600 0.030 0.000 1.074 163 S CA 1.672 59.882 58.200 0.017 0.000 1.026 163 S CB -1.609 61.594 63.200 0.005 0.000 0.908 163 S HN 1.659 nan 8.310 nan 0.000 0.479 164 G N -0.234 108.601 108.800 0.058 0.000 2.217 164 G HA2 -0.133 3.828 3.960 0.002 0.000 0.246 164 G HA3 -0.133 3.828 3.960 0.002 0.000 0.246 164 G C 0.852 175.789 174.900 0.061 0.000 0.990 164 G CA 0.796 45.929 45.100 0.055 0.000 0.627 164 G HN 1.791 nan 8.290 nan 0.000 0.522 165 A N -0.861 122.000 122.820 0.068 0.000 2.172 165 A HA 0.552 4.873 4.320 0.002 0.000 0.216 165 A C 1.019 178.653 177.584 0.082 0.000 1.154 165 A CA 1.704 53.778 52.037 0.062 0.000 0.701 165 A CB 0.039 19.071 19.000 0.054 0.000 0.789 165 A HN 1.389 nan 8.150 nan 0.000 0.465 166 L N 0.068 121.365 121.223 0.124 0.000 2.372 166 L HA 0.514 4.855 4.340 0.002 0.000 0.273 166 L C 0.579 177.507 176.870 0.097 0.000 0.989 166 L CA 0.751 55.663 54.840 0.121 0.000 0.841 166 L CB 1.648 43.827 42.059 0.199 0.000 1.225 166 L HN 0.172 nan 8.230 nan 0.000 0.414 167 T N -1.554 113.016 114.554 0.027 0.000 3.058 167 T HA 0.286 4.638 4.350 0.002 0.000 0.278 167 T C 0.336 174.991 174.700 -0.075 0.000 0.974 167 T CA 0.012 62.107 62.100 -0.008 0.000 0.893 167 T CB -0.034 68.833 68.868 -0.002 0.000 1.138 167 T HN 0.431 nan 8.240 nan 0.000 0.529 168 S N 1.308 116.960 115.700 -0.080 0.000 2.422 168 S HA 0.585 5.056 4.470 0.002 0.000 0.298 168 S C 1.368 175.876 174.600 -0.153 0.000 1.118 168 S CA 0.003 58.142 58.200 -0.103 0.000 1.083 168 S CB 0.720 63.883 63.200 -0.062 0.000 0.971 168 S HN 0.969 nan 8.310 nan 0.000 0.478 169 G N 2.039 110.721 108.800 -0.196 0.000 2.199 169 G HA2 -0.251 3.710 3.960 0.002 0.000 0.254 169 G HA3 -0.251 3.710 3.960 0.002 0.000 0.254 169 G C 0.112 174.812 174.900 -0.334 0.000 0.982 169 G CA -0.149 44.819 45.100 -0.221 0.000 0.632 169 G HN 0.692 nan 8.290 nan 0.000 0.529 170 V N 2.914 122.610 119.914 -0.363 0.000 2.508 170 V HA 0.388 4.509 4.120 0.002 0.000 0.281 170 V C 0.278 176.096 176.094 -0.461 0.000 1.041 170 V CA -0.167 61.928 62.300 -0.342 0.000 1.016 170 V CB 0.993 32.702 31.823 -0.190 0.000 0.984 170 V HN 0.353 nan 8.190 nan 0.000 0.478 171 H N 2.705 121.673 119.070 -0.169 0.000 2.762 171 H HA 0.326 4.883 4.556 0.002 0.000 0.310 171 H C -0.268 174.869 175.328 -0.319 0.000 1.004 171 H CA -0.401 55.457 56.048 -0.317 0.000 1.267 171 H CB 1.668 31.154 29.762 -0.460 0.000 1.437 171 H HN 0.549 nan 8.280 nan 0.000 0.498 172 T N 4.968 119.443 114.554 -0.132 0.000 2.744 172 T HA 0.270 4.621 4.350 0.002 0.000 0.291 172 T C 0.378 175.014 174.700 -0.107 0.000 0.957 172 T CA -0.384 61.707 62.100 -0.015 0.000 1.002 172 T CB 0.151 69.055 68.868 0.060 0.000 0.919 172 T HN 0.173 nan 8.240 nan 0.000 0.468 173 F N 3.470 123.491 119.950 0.119 0.000 2.370 173 F HA 0.417 4.945 4.527 0.001 0.000 0.324 173 F C -1.619 174.235 175.800 0.090 0.000 1.116 173 F CA -2.459 55.599 58.000 0.097 0.000 1.123 173 F CB 0.106 39.160 39.000 0.089 0.000 1.238 173 F HN 0.337 nan 8.300 nan 0.000 0.536 174 P HA 0.115 nan 4.420 nan 0.000 0.266 174 P C -0.916 176.509 177.300 0.208 0.000 1.195 174 P CA -0.269 62.945 63.100 0.190 0.000 0.768 174 P CB 0.323 32.119 31.700 0.159 0.000 0.838 175 A N 2.618 125.550 122.820 0.187 0.000 2.407 175 A HA 0.433 4.754 4.320 0.002 0.000 0.248 175 A C 0.139 177.856 177.584 0.221 0.000 1.082 175 A CA -0.294 51.881 52.037 0.229 0.000 0.785 175 A CB -0.057 19.078 19.000 0.225 0.000 1.020 175 A HN 0.468 nan 8.150 nan 0.000 0.489 176 V N 1.058 121.098 119.914 0.209 0.000 2.459 176 V HA 0.616 4.737 4.120 0.002 0.000 0.295 176 V C -0.246 175.930 176.094 0.138 0.000 1.029 176 V CA -0.997 61.397 62.300 0.155 0.000 0.874 176 V CB 1.094 32.966 31.823 0.082 0.000 0.985 176 V HN 0.844 nan 8.190 nan 0.000 0.438 177 L N 5.114 126.386 121.223 0.083 0.000 2.385 177 L HA 0.402 4.743 4.340 0.002 0.000 0.281 177 L C 0.473 177.263 176.870 -0.133 0.000 1.106 177 L CA 0.670 55.401 54.840 -0.182 0.000 0.856 177 L CB 0.296 42.240 42.059 -0.191 0.000 1.186 177 L HN 0.888 nan 8.230 nan 0.000 0.453 178 Q N 2.099 121.800 119.800 -0.165 0.000 2.382 178 Q HA 0.172 4.513 4.340 0.002 0.000 0.229 178 Q C 1.338 177.266 176.000 -0.120 0.000 1.006 178 Q CA 0.363 56.102 55.803 -0.106 0.000 0.916 178 Q CB 0.881 29.568 28.738 -0.085 0.000 1.235 178 Q HN 0.830 nan 8.270 nan 0.000 0.512 179 S N -0.539 115.111 115.700 -0.083 0.000 2.465 179 S HA -0.189 4.282 4.470 0.002 0.000 0.241 179 S C 1.748 176.289 174.600 -0.098 0.000 1.000 179 S CA 1.280 59.433 58.200 -0.080 0.000 0.964 179 S CB -0.352 62.816 63.200 -0.055 0.000 0.763 179 S HN 0.676 nan 8.310 nan 0.000 0.512 180 S N 0.755 116.390 115.700 -0.109 0.000 2.453 180 S HA 0.326 4.797 4.470 0.002 0.000 0.231 180 S C 1.801 176.291 174.600 -0.184 0.000 1.005 180 S CA 0.799 58.925 58.200 -0.122 0.000 0.949 180 S CB -0.864 62.277 63.200 -0.100 0.000 0.774 180 S HN 1.513 nan 8.310 nan 0.000 0.510 181 G N 0.417 109.077 108.800 -0.233 0.000 2.194 181 G HA2 -0.186 3.775 3.960 0.002 0.000 0.236 181 G HA3 -0.186 3.775 3.960 0.002 0.000 0.236 181 G C -0.091 174.545 174.900 -0.441 0.000 0.987 181 G CA 0.135 45.029 45.100 -0.342 0.000 0.635 181 G HN 0.527 nan 8.290 nan 0.000 0.520 182 L N 0.325 121.354 121.223 -0.323 0.000 2.343 182 L HA 0.683 5.024 4.340 0.002 0.000 0.275 182 L C 0.728 177.383 176.870 -0.359 0.000 1.056 182 L CA -1.419 53.274 54.840 -0.245 0.000 0.804 182 L CB 0.777 42.767 42.059 -0.114 0.000 1.203 182 L HN 0.098 nan 8.230 nan 0.000 0.440 183 Y N 0.337 120.432 120.300 -0.342 0.000 2.340 183 Y HA 0.475 5.026 4.550 0.001 0.000 0.327 183 Y C 0.602 176.257 175.900 -0.408 0.000 1.321 183 Y CA -0.147 57.656 58.100 -0.496 0.000 1.433 183 Y CB 1.545 39.466 38.460 -0.898 0.000 1.373 183 Y HN 0.484 nan 8.280 nan 0.000 0.538 184 S N 1.152 116.890 115.700 0.064 0.000 2.548 184 S HA 0.674 5.145 4.470 0.002 0.000 0.278 184 S C -2.047 172.718 174.600 0.275 0.000 1.150 184 S CA -0.697 57.632 58.200 0.215 0.000 0.907 184 S CB 0.418 63.696 63.200 0.129 0.000 1.108 184 S HN 0.628 nan 8.310 nan 0.000 0.459 185 L N 1.898 123.310 121.223 0.315 0.000 2.415 185 L HA 1.011 5.352 4.340 0.002 0.000 0.256 185 L C -0.608 176.392 176.870 0.218 0.000 1.010 185 L CA -0.528 54.465 54.840 0.254 0.000 0.826 185 L CB 1.643 43.868 42.059 0.276 0.000 1.405 185 L HN 0.594 nan 8.230 nan 0.000 0.410 186 S N 0.122 115.967 115.700 0.242 0.000 2.532 186 S HA 0.844 5.315 4.470 0.002 0.000 0.301 186 S C -0.413 174.431 174.600 0.407 0.000 1.083 186 S CA -0.459 57.903 58.200 0.270 0.000 1.025 186 S CB 1.505 64.819 63.200 0.189 0.000 1.056 186 S HN 1.001 nan 8.310 nan 0.000 0.494 187 S N 1.378 117.299 115.700 0.369 0.000 2.552 187 S HA 0.674 5.145 4.470 0.002 0.000 0.314 187 S C -0.544 174.356 174.600 0.499 0.000 1.099 187 S CA -0.552 57.904 58.200 0.426 0.000 1.070 187 S CB 0.357 63.795 63.200 0.397 0.000 0.998 187 S HN 1.420 nan 8.310 nan 0.000 0.474 188 V N 2.710 122.835 119.914 0.353 0.000 2.864 188 V HA 0.974 5.095 4.120 0.002 0.000 0.314 188 V C -0.647 175.360 176.094 -0.146 0.000 1.073 188 V CA -0.711 61.681 62.300 0.153 0.000 0.956 188 V CB 1.588 33.549 31.823 0.230 0.000 1.023 188 V HN 0.631 nan 8.190 nan 0.000 0.435 189 V N 2.904 122.564 119.914 -0.423 0.000 2.760 189 V HA 0.746 4.867 4.120 0.002 0.000 0.309 189 V C 0.030 175.904 176.094 -0.366 0.000 1.077 189 V CA 0.325 62.310 62.300 -0.524 0.000 0.910 189 V CB 2.659 33.889 31.823 -0.988 0.000 1.008 189 V HN 1.313 nan 8.190 nan 0.000 0.424 190 T N 4.478 118.893 114.554 -0.232 0.000 2.744 190 T HA 0.719 5.070 4.350 0.002 0.000 0.291 190 T C -0.282 174.302 174.700 -0.194 0.000 0.957 190 T CA -0.351 61.649 62.100 -0.168 0.000 1.002 190 T CB 1.104 69.932 68.868 -0.067 0.000 0.919 190 T HN 1.192 nan 8.240 nan 0.000 0.468 191 V N -0.338 119.455 119.914 -0.202 0.000 3.155 191 V HA 0.890 5.011 4.120 0.002 0.000 0.313 191 V C -2.960 173.093 176.094 -0.069 0.000 1.162 191 V CA -3.259 58.947 62.300 -0.157 0.000 1.048 191 V CB 1.874 33.531 31.823 -0.276 0.000 1.092 191 V HN 0.661 nan 8.190 nan 0.000 0.447 192 P HA 0.223 nan 4.420 nan 0.000 0.280 192 P C -0.264 177.048 177.300 0.020 0.000 1.244 192 P CA 0.097 63.199 63.100 0.004 0.000 0.784 192 P CB 1.392 33.103 31.700 0.018 0.000 0.913 193 S N 2.262 117.968 115.700 0.011 0.000 2.466 193 S HA 0.287 4.758 4.470 0.002 0.000 0.286 193 S C 0.917 175.533 174.600 0.027 0.000 1.221 193 S CA 0.926 59.138 58.200 0.020 0.000 1.091 193 S CB -1.161 62.046 63.200 0.011 0.000 0.956 193 S HN 0.660 nan 8.310 nan 0.000 0.501 194 S N 2.409 118.133 115.700 0.039 0.000 1.347 194 S HA -0.151 4.320 4.470 0.002 0.000 0.250 194 S C 1.165 175.794 174.600 0.048 0.000 0.762 194 S CA 0.449 58.670 58.200 0.036 0.000 1.014 194 S CB -1.869 61.346 63.200 0.026 0.000 1.072 194 S HN 0.691 nan 8.310 nan 0.000 0.495 195 S N 1.282 117.028 115.700 0.077 0.000 2.603 195 S HA 0.449 4.920 4.470 0.002 0.000 0.220 195 S C 0.438 175.123 174.600 0.142 0.000 0.967 195 S CA -0.129 58.136 58.200 0.109 0.000 0.920 195 S CB -0.534 62.777 63.200 0.185 0.000 0.773 195 S HN 0.584 nan 8.310 nan 0.000 0.529 196 L N 1.929 123.233 121.223 0.135 0.000 2.314 196 L HA 0.703 5.044 4.340 0.002 0.000 0.275 196 L C 0.198 177.110 176.870 0.070 0.000 1.068 196 L CA -0.572 54.350 54.840 0.136 0.000 0.894 196 L CB 0.815 42.955 42.059 0.135 0.000 1.275 196 L HN 0.160 nan 8.230 nan 0.000 0.432 197 G N 0.447 109.272 108.800 0.042 0.000 1.885 197 G HA2 0.399 4.360 3.960 0.002 0.000 0.309 197 G HA3 0.399 4.360 3.960 0.002 0.000 0.309 197 G C -0.077 174.815 174.900 -0.013 0.000 1.751 197 G CA 0.295 45.403 45.100 0.012 0.000 0.949 197 G HN 0.365 nan 8.290 nan 0.000 0.564 198 T N -0.079 114.461 114.554 -0.024 0.000 13.540 198 T HA -0.273 4.078 4.350 0.002 0.000 0.419 198 T C 0.749 175.401 174.700 -0.081 0.000 1.443 198 T CA 1.693 63.773 62.100 -0.032 0.000 2.355 198 T CB -1.095 67.769 68.868 -0.006 0.000 2.789 198 T HN 0.943 nan 8.240 nan 0.000 0.530 199 K N 1.748 122.056 120.400 -0.153 0.000 2.422 199 K HA 0.560 4.881 4.320 0.002 0.000 0.251 199 K C -1.183 175.123 176.600 -0.491 0.000 0.933 199 K CA -0.398 55.699 56.287 -0.317 0.000 0.798 199 K CB 2.157 34.415 32.500 -0.404 0.000 1.238 199 K HN 0.277 nan 8.250 nan 0.000 0.428 200 T N 3.152 117.478 114.554 -0.381 0.000 2.832 200 T HA 0.272 4.623 4.350 0.002 0.000 0.296 200 T C -1.175 173.307 174.700 -0.362 0.000 0.968 200 T CA 0.117 62.056 62.100 -0.267 0.000 1.107 200 T CB 0.068 68.876 68.868 -0.100 0.000 0.916 200 T HN 0.270 nan 8.240 nan 0.000 0.517 201 Y N 1.686 122.066 120.300 0.133 0.000 2.388 201 Y HA 0.403 4.954 4.550 0.002 0.000 0.328 201 Y C 0.649 176.711 175.900 0.271 0.000 0.963 201 Y CA -0.906 57.342 58.100 0.247 0.000 1.240 201 Y CB 1.344 39.955 38.460 0.251 0.000 1.118 201 Y HN 0.488 nan 8.280 nan 0.000 0.484 202 T N 3.329 118.085 114.554 0.338 0.000 2.809 202 T HA 0.361 4.712 4.350 0.002 0.000 0.284 202 T C -0.454 174.166 174.700 -0.135 0.000 0.992 202 T CA -0.649 61.510 62.100 0.098 0.000 0.957 202 T CB 0.250 69.135 68.868 0.029 0.000 0.942 202 T HN 0.779 nan 8.240 nan 0.000 0.439 203 c N 3.665 121.925 118.600 -0.565 0.000 2.401 203 c HA 0.636 5.207 4.570 0.002 0.000 0.365 203 c C 0.105 173.870 174.090 -0.542 0.000 1.250 203 c CA -1.020 54.649 56.329 -1.100 0.000 2.131 203 c CB -1.012 40.474 42.510 -1.707 0.000 2.445 203 c HN 0.898 nan 8.230 nan 0.000 0.550 204 N N 2.492 120.915 118.700 -0.461 0.000 2.558 204 N HA 0.497 5.238 4.740 0.002 0.000 0.242 204 N C -0.905 174.463 175.510 -0.237 0.000 0.979 204 N CA -0.472 52.422 53.050 -0.260 0.000 0.931 204 N CB 1.549 39.933 38.487 -0.172 0.000 1.122 204 N HN 0.648 nan 8.380 nan 0.000 0.508 205 V N 1.127 120.913 119.914 -0.212 0.000 2.465 205 V HA 0.354 4.475 4.120 0.002 0.000 0.279 205 V C -0.188 175.826 176.094 -0.134 0.000 1.045 205 V CA -0.379 61.811 62.300 -0.183 0.000 0.938 205 V CB 1.362 33.069 31.823 -0.193 0.000 0.986 205 V HN 0.618 nan 8.190 nan 0.000 0.467 206 D N 1.944 122.274 120.400 -0.118 0.000 2.686 206 D HA 0.255 4.896 4.640 0.002 0.000 0.249 206 D C -0.853 175.415 176.300 -0.054 0.000 1.260 206 D CA -0.370 53.583 54.000 -0.079 0.000 0.910 206 D CB 1.069 41.822 40.800 -0.078 0.000 1.323 206 D HN 0.692 nan 8.370 nan 0.000 0.561 207 H N 4.637 123.617 119.070 -0.149 0.000 2.685 207 H HA 0.274 4.831 4.556 0.002 0.000 0.307 207 H C 0.176 175.453 175.328 -0.086 0.000 1.017 207 H CA -0.462 55.496 56.048 -0.149 0.000 1.237 207 H CB 1.187 30.848 29.762 -0.169 0.000 1.409 207 H HN 0.379 nan 8.280 nan 0.000 0.488 208 K N 3.532 123.736 120.400 -0.326 0.000 2.305 208 K HA 0.036 4.357 4.320 0.002 0.000 0.199 208 K C -1.082 175.328 176.600 -0.317 0.000 1.047 208 K CA 0.157 56.289 56.287 -0.257 0.000 0.976 208 K CB -0.168 32.234 32.500 -0.162 0.000 0.765 208 K HN 0.491 nan 8.250 nan 0.000 0.474 209 P HA -0.073 nan 4.420 nan 0.000 0.217 209 P C 0.161 177.322 177.300 -0.232 0.000 1.150 209 P CA 1.043 63.929 63.100 -0.358 0.000 0.832 209 P CB 0.212 31.682 31.700 -0.383 0.000 0.787 210 S N -0.319 115.211 115.700 -0.284 0.000 2.669 210 S HA 0.187 4.658 4.470 0.002 0.000 0.270 210 S C 0.589 175.159 174.600 -0.049 0.000 1.225 210 S CA -0.415 57.775 58.200 -0.016 0.000 0.991 210 S CB 0.071 63.397 63.200 0.210 0.000 0.987 210 S HN -0.010 nan 8.310 nan 0.000 0.552 211 N N 1.786 120.482 118.700 -0.006 0.000 3.324 211 N HA 0.160 4.901 4.740 0.002 0.000 0.302 211 N C -1.087 174.422 175.510 -0.001 0.000 1.360 211 N CA 0.042 53.083 53.050 -0.016 0.000 1.190 211 N CB -0.035 38.444 38.487 -0.012 0.000 1.462 211 N HN 0.470 nan 8.380 nan 0.000 0.532 212 T N 0.349 114.908 114.554 0.009 0.000 2.881 212 T HA 0.447 4.798 4.350 0.002 0.000 0.291 212 T C -1.111 173.585 174.700 -0.006 0.000 0.990 212 T CA -0.604 61.506 62.100 0.016 0.000 0.976 212 T CB 0.444 69.346 68.868 0.056 0.000 0.970 212 T HN 0.158 nan 8.240 nan 0.000 0.438 213 K N 3.391 123.774 120.400 -0.028 0.000 2.397 213 K HA 0.731 5.052 4.320 0.002 0.000 0.253 213 K C -1.355 175.209 176.600 -0.060 0.000 0.932 213 K CA -0.847 55.410 56.287 -0.049 0.000 0.795 213 K CB 2.434 34.905 32.500 -0.049 0.000 1.159 213 K HN 0.393 nan 8.250 nan 0.000 0.424 214 V N 1.945 121.808 119.914 -0.085 0.000 2.656 214 V HA 0.317 4.438 4.120 0.002 0.000 0.307 214 V C -0.992 175.035 176.094 -0.113 0.000 1.051 214 V CA -0.937 61.307 62.300 -0.094 0.000 0.893 214 V CB 2.033 33.787 31.823 -0.115 0.000 0.999 214 V HN 0.712 nan 8.190 nan 0.000 0.426 215 D N 3.094 123.437 120.400 -0.095 0.000 2.458 215 D HA 0.281 4.922 4.640 0.002 0.000 0.258 215 D C -0.273 175.975 176.300 -0.087 0.000 1.134 215 D CA -0.527 53.411 54.000 -0.103 0.000 0.915 215 D CB 1.718 42.473 40.800 -0.074 0.000 1.028 215 D HN 0.363 nan 8.370 nan 0.000 0.508 216 K N 1.474 121.807 120.400 -0.113 0.000 2.312 216 K HA 0.178 4.499 4.320 0.002 0.000 0.287 216 K C -0.039 176.541 176.600 -0.032 0.000 1.062 216 K CA -0.547 55.700 56.287 -0.066 0.000 0.934 216 K CB 0.634 33.091 32.500 -0.072 0.000 1.027 216 K HN 0.072 nan 8.250 nan 0.000 0.478 217 R N 4.091 124.602 120.500 0.019 0.000 2.220 217 R HA 0.246 4.587 4.340 0.002 0.000 0.340 217 R C -1.054 175.313 176.300 0.111 0.000 1.076 217 R CA -0.454 55.688 56.100 0.069 0.000 0.920 217 R CB 0.580 30.913 30.300 0.056 0.000 1.062 217 R HN 0.439 nan 8.270 nan 0.000 0.469 218 V N 5.760 125.782 119.914 0.180 0.000 2.432 218 V HA 0.365 4.486 4.120 0.002 0.000 0.275 218 V C -0.620 175.604 176.094 0.217 0.000 1.043 218 V CA 0.037 62.460 62.300 0.205 0.000 0.925 218 V CB 1.067 33.054 31.823 0.273 0.000 0.985 218 V HN 1.016 nan 8.190 nan 0.000 0.466 219 E N 3.967 124.263 120.200 0.159 0.000 2.446 219 E HA 0.510 4.861 4.350 0.002 0.000 0.276 219 E C -0.755 175.910 176.600 0.109 0.000 0.969 219 E CA -0.822 55.665 56.400 0.145 0.000 0.800 219 E CB 1.684 31.452 29.700 0.112 0.000 1.341 219 E HN 0.520 nan 8.360 nan 0.000 0.460 220 S N 0.000 115.758 115.700 0.096 0.000 2.498 220 S HA 0.000 4.471 4.470 0.002 0.000 0.327 220 S CA 0.000 58.243 58.200 0.072 0.000 1.107 220 S CB 0.000 63.239 63.200 0.065 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517