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 2xu1_1_D DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDA GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFXXXXXXNN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.083 0.000 1.274 1 A CA 0.000 52.085 52.037 0.080 0.000 0.836 1 A CB 0.000 19.057 19.000 0.095 0.000 0.831 2 P HA 0.393 nan 4.420 nan 0.000 0.268 2 P C 0.741 178.131 177.300 0.149 0.000 1.208 2 P CA -0.361 62.775 63.100 0.060 0.000 0.777 2 P CB 0.495 32.179 31.700 -0.026 0.000 0.875 3 R N 0.190 120.743 120.500 0.089 0.000 2.189 3 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 3 R C 0.634 177.116 176.300 0.303 0.000 1.092 3 R CA 0.966 57.133 56.100 0.113 0.000 0.989 3 R CB -0.057 30.191 30.300 -0.088 0.000 0.876 3 R HN 0.691 nan 8.270 nan 0.000 0.457 4 S N -1.067 114.697 115.700 0.107 0.000 2.541 4 S HA 0.560 5.030 4.470 -0.000 0.000 0.271 4 S C -0.872 173.405 174.600 -0.539 0.000 1.133 4 S CA -0.931 57.152 58.200 -0.196 0.000 0.876 4 S CB 2.442 65.588 63.200 -0.089 0.000 1.105 4 S HN -0.152 nan 8.310 nan 0.000 0.470 5 V N 2.191 121.555 119.914 -0.916 0.000 2.760 5 V HA 0.694 4.814 4.120 -0.000 0.000 0.309 5 V C -1.582 174.109 176.094 -0.673 0.000 1.077 5 V CA -0.490 61.280 62.300 -0.884 0.000 0.910 5 V CB 2.112 33.263 31.823 -1.120 0.000 1.008 5 V HN 1.038 nan 8.190 nan 0.000 0.424 6 D N 2.378 122.414 120.400 -0.607 0.000 2.323 6 D HA 0.263 4.903 4.640 -0.000 0.000 0.242 6 D C 0.087 176.177 176.300 -0.350 0.000 1.347 6 D CA -0.443 53.333 54.000 -0.374 0.000 0.988 6 D CB 0.915 41.575 40.800 -0.233 0.000 1.314 6 D HN 0.485 nan 8.370 nan 0.000 0.564 7 W N 2.466 123.669 121.300 -0.162 0.000 2.525 7 W HA 0.007 4.667 4.660 -0.000 0.000 0.259 7 W C 2.102 178.561 176.519 -0.100 0.000 1.253 7 W CA -0.056 57.154 57.345 -0.226 0.000 1.262 7 W CB 0.228 29.509 29.460 -0.299 0.000 1.122 7 W HN 0.275 nan 8.180 nan 0.000 0.607 8 R N 0.570 121.135 120.500 0.109 0.000 2.096 8 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 8 R C 1.613 177.930 176.300 0.028 0.000 1.127 8 R CA 1.447 57.585 56.100 0.063 0.000 0.968 8 R CB -0.503 29.789 30.300 -0.013 0.000 0.861 8 R HN 0.331 nan 8.270 nan 0.000 0.440 9 E N 0.528 120.719 120.200 -0.014 0.000 2.478 9 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 9 E C 1.043 177.667 176.600 0.040 0.000 1.046 9 E CA 0.506 56.897 56.400 -0.015 0.000 0.870 9 E CB 0.213 29.876 29.700 -0.063 0.000 0.818 9 E HN 0.165 nan 8.360 nan 0.000 0.527 10 K N -0.352 120.118 120.400 0.117 0.000 2.353 10 K HA 0.104 4.424 4.320 -0.000 0.000 0.195 10 K C 1.094 177.869 176.600 0.292 0.000 1.031 10 K CA 0.530 56.988 56.287 0.284 0.000 1.079 10 K CB 1.309 34.061 32.500 0.419 0.000 0.857 10 K HN 0.240 nan 8.250 nan 0.000 0.535 11 G N 1.142 109.971 108.800 0.049 0.000 2.141 11 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 11 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 11 G C 0.382 174.765 174.900 -0.862 0.000 0.984 11 G CA -0.091 44.786 45.100 -0.371 0.000 0.660 11 G HN 0.241 nan 8.290 nan 0.000 0.525 12 Y N -0.169 119.811 120.300 -0.533 0.000 2.511 12 Y HA 0.425 4.975 4.550 0.000 0.000 0.279 12 Y C 1.345 177.136 175.900 -0.181 0.000 1.157 12 Y CA 0.314 58.172 58.100 -0.403 0.000 1.300 12 Y CB 0.714 39.112 38.460 -0.103 0.000 1.052 12 Y HN 0.199 nan 8.280 nan 0.000 0.529 13 V N 0.666 120.597 119.914 0.029 0.000 2.531 13 V HA 0.292 4.412 4.120 -0.000 0.000 0.301 13 V C 0.142 176.274 176.094 0.063 0.000 1.034 13 V CA -1.227 61.130 62.300 0.094 0.000 0.865 13 V CB 1.446 33.377 31.823 0.179 0.000 0.995 13 V HN 0.179 nan 8.190 nan 0.000 0.424 14 T N 3.606 118.201 114.554 0.067 0.000 2.828 14 T HA 0.501 4.851 4.350 -0.000 0.000 0.290 14 T C -2.359 172.397 174.700 0.095 0.000 1.019 14 T CA -1.497 60.641 62.100 0.063 0.000 1.031 14 T CB 0.881 69.782 68.868 0.055 0.000 1.001 14 T HN 0.455 nan 8.240 nan 0.000 0.531 15 P HA 0.178 nan 4.420 nan 0.000 0.270 15 P C -0.353 177.001 177.300 0.090 0.000 1.227 15 P CA -0.615 62.549 63.100 0.106 0.000 0.788 15 P CB 0.160 31.910 31.700 0.084 0.000 0.926 16 V N 1.670 121.637 119.914 0.088 0.000 2.655 16 V HA 0.006 4.126 4.120 -0.000 0.000 0.300 16 V C 0.866 176.967 176.094 0.011 0.000 1.044 16 V CA 0.660 62.966 62.300 0.011 0.000 1.095 16 V CB -0.334 31.488 31.823 -0.002 0.000 0.952 16 V HN 0.459 nan 8.190 nan 0.000 0.485 17 K N 3.074 123.455 120.400 -0.032 0.000 2.211 17 K HA 0.469 4.789 4.320 -0.000 0.000 0.237 17 K C -0.440 176.032 176.600 -0.212 0.000 1.002 17 K CA -0.979 55.281 56.287 -0.046 0.000 0.885 17 K CB 1.094 33.661 32.500 0.112 0.000 1.136 17 K HN 0.554 nan 8.250 nan 0.000 0.448 18 N N 1.792 120.348 118.700 -0.240 0.000 2.448 18 N HA 0.020 4.760 4.740 -0.000 0.000 0.279 18 N C 0.097 175.359 175.510 -0.413 0.000 1.025 18 N CA -0.189 52.701 53.050 -0.266 0.000 0.898 18 N CB 1.569 40.021 38.487 -0.059 0.000 1.303 18 N HN 0.640 nan 8.380 nan 0.000 0.495 19 Q N 2.482 121.886 119.800 -0.660 0.000 2.436 19 Q HA 0.162 4.502 4.340 -0.000 0.000 0.209 19 Q C 0.962 177.024 176.000 0.103 0.000 0.965 19 Q CA 0.647 56.175 55.803 -0.459 0.000 0.910 19 Q CB 0.015 28.475 28.738 -0.464 0.000 0.980 19 Q HN 0.697 nan 8.270 nan 0.000 0.491 20 G N 1.451 110.261 108.800 0.016 0.000 2.552 20 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.265 20 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.265 20 G C -0.161 174.738 174.900 -0.003 0.000 1.234 20 G CA 0.124 45.249 45.100 0.040 0.000 0.944 20 G HN 0.332 nan 8.290 nan 0.000 0.568 21 Q N -0.120 119.683 119.800 0.005 0.000 2.297 21 Q HA 0.340 4.680 4.340 -0.000 0.000 0.265 21 Q C 0.428 176.437 176.000 0.015 0.000 0.904 21 Q CA 0.456 56.248 55.803 -0.019 0.000 0.969 21 Q CB -0.141 28.578 28.738 -0.031 0.000 1.115 21 Q HN 0.792 nan 8.270 nan 0.000 0.433 22 c N -0.968 117.672 118.600 0.066 0.000 2.408 22 c HA 0.742 5.312 4.570 -0.000 0.000 0.321 22 c C 1.140 175.309 174.090 0.132 0.000 1.245 22 c CA -0.619 55.770 56.329 0.100 0.000 1.523 22 c CB 1.007 43.592 42.510 0.126 0.000 2.178 22 c HN 0.613 nan 8.230 nan 0.000 0.488 23 G N 4.002 112.885 108.800 0.138 0.000 3.102 23 G HA2 0.308 4.268 3.960 -0.000 0.000 0.264 23 G HA3 0.308 4.268 3.960 -0.000 0.000 0.264 23 G C 0.777 175.830 174.900 0.255 0.000 0.788 23 G CA 0.457 45.665 45.100 0.180 0.000 2.029 23 G HN 1.293 nan 8.290 nan 0.000 0.608 24 S N -1.097 114.686 115.700 0.140 0.000 2.663 24 S HA -0.041 4.429 4.470 -0.000 0.000 0.243 24 S C 2.127 176.555 174.600 -0.285 0.000 1.009 24 S CA 0.279 58.373 58.200 -0.178 0.000 0.988 24 S CB -0.836 62.366 63.200 0.004 0.000 0.896 24 S HN 0.764 nan 8.310 nan 0.000 0.502 25 C N 1.347 120.659 119.300 0.020 0.000 2.396 25 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 25 C C 2.700 177.647 174.990 -0.072 0.000 1.231 25 C CA 0.794 59.838 59.018 0.043 0.000 1.775 25 C CB -2.168 25.676 27.740 0.172 0.000 2.036 25 C HN 0.883 nan 8.230 nan 0.000 0.484 26 W N 2.401 123.690 121.300 -0.020 0.000 2.342 26 W HA 0.015 4.675 4.660 -0.000 0.000 0.297 26 W C 2.217 178.652 176.519 -0.139 0.000 1.213 26 W CA 1.311 58.585 57.345 -0.118 0.000 1.251 26 W CB -1.462 27.916 29.460 -0.137 0.000 1.136 26 W HN 0.484 nan 8.180 nan 0.000 0.526 27 A N 0.710 122.930 122.820 -1.000 0.000 1.929 27 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 27 A C 1.841 179.059 177.584 -0.611 0.000 1.176 27 A CA 1.202 52.660 52.037 -0.966 0.000 0.628 27 A CB -1.291 16.818 19.000 -1.486 0.000 0.816 27 A HN 0.213 nan 8.150 nan 0.000 0.444 28 F N -0.131 119.555 119.950 -0.440 0.000 2.186 28 F HA -0.096 4.431 4.527 0.000 0.000 0.299 28 F C 2.924 178.599 175.800 -0.209 0.000 1.090 28 F CA 1.432 59.249 58.000 -0.305 0.000 1.307 28 F CB -0.440 38.374 39.000 -0.311 0.000 1.019 28 F HN 0.245 nan 8.300 nan 0.000 0.489 29 S N -0.076 115.597 115.700 -0.046 0.000 2.370 29 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 29 S C 2.304 176.912 174.600 0.012 0.000 1.033 29 S CA 1.267 59.439 58.200 -0.046 0.000 1.011 29 S CB -0.542 62.606 63.200 -0.085 0.000 0.852 29 S HN 0.308 nan 8.310 nan 0.000 0.457 30 A N 0.855 123.649 122.820 -0.044 0.000 1.873 30 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 30 A C 2.488 180.166 177.584 0.158 0.000 1.186 30 A CA 2.394 54.454 52.037 0.039 0.000 0.616 30 A CB -1.706 17.177 19.000 -0.196 0.000 0.823 30 A HN 0.767 nan 8.150 nan 0.000 0.442 31 T N -2.429 112.117 114.554 -0.014 0.000 2.788 31 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 31 T C 1.896 176.620 174.700 0.040 0.000 1.044 31 T CA 1.664 63.758 62.100 -0.010 0.000 1.139 31 T CB -0.978 67.803 68.868 -0.145 0.000 0.867 31 T HN 0.439 nan 8.240 nan 0.000 0.454 32 G N 1.481 110.305 108.800 0.040 0.000 2.446 32 G HA2 0.015 3.975 3.960 -0.000 0.000 0.217 32 G HA3 0.015 3.975 3.960 -0.000 0.000 0.217 32 G C 1.947 176.903 174.900 0.092 0.000 1.168 32 G CA 0.981 46.119 45.100 0.063 0.000 0.771 32 G HN 0.756 nan 8.290 nan 0.000 0.551 33 A N 0.159 123.061 122.820 0.137 0.000 1.898 33 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 33 A C 2.353 179.989 177.584 0.087 0.000 1.181 33 A CA 1.631 53.749 52.037 0.135 0.000 0.620 33 A CB -0.438 18.704 19.000 0.236 0.000 0.819 33 A HN 0.402 nan 8.150 nan 0.000 0.442 34 L N 0.056 121.355 121.223 0.127 0.000 2.141 34 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 34 L C 2.102 179.007 176.870 0.058 0.000 1.094 34 L CA 2.081 56.967 54.840 0.077 0.000 0.763 34 L CB -0.611 41.529 42.059 0.134 0.000 0.908 34 L HN 0.510 nan 8.230 nan 0.000 0.437 35 E N -0.796 119.444 120.200 0.065 0.000 2.085 35 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 35 E C 2.100 178.735 176.600 0.058 0.000 0.994 35 E CA 1.097 57.532 56.400 0.059 0.000 0.801 35 E CB -0.535 29.197 29.700 0.054 0.000 0.743 35 E HN 0.641 nan 8.360 nan 0.000 0.453 36 G N 0.874 109.712 108.800 0.063 0.000 2.459 36 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 36 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 36 G C 1.521 176.426 174.900 0.009 0.000 1.183 36 G CA 0.547 45.697 45.100 0.083 0.000 0.776 36 G HN 0.095 nan 8.290 nan 0.000 0.552 37 Q N -0.314 119.484 119.800 -0.004 0.000 2.167 37 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 37 Q C 2.680 178.652 176.000 -0.048 0.000 0.970 37 Q CA 0.643 56.425 55.803 -0.034 0.000 0.855 37 Q CB -0.324 28.400 28.738 -0.024 0.000 0.911 37 Q HN 0.397 nan 8.270 nan 0.000 0.438 38 M N -0.912 118.677 119.600 -0.018 0.000 2.254 38 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 38 M C 1.972 178.239 176.300 -0.055 0.000 1.066 38 M CA 0.839 56.126 55.300 -0.022 0.000 1.123 38 M CB -0.850 31.760 32.600 0.017 0.000 1.388 38 M HN 0.135 nan 8.290 nan 0.000 0.425 39 F N 1.144 120.972 119.950 -0.202 0.000 2.206 39 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 39 F C 2.606 178.173 175.800 -0.389 0.000 1.090 39 F CA 1.472 59.299 58.000 -0.288 0.000 1.323 39 F CB -0.302 38.478 39.000 -0.368 0.000 1.028 39 F HN 0.036 nan 8.300 nan 0.000 0.492 40 R N 0.833 121.098 120.500 -0.392 0.000 2.127 40 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 40 R C 2.395 178.541 176.300 -0.257 0.000 1.134 40 R CA 1.710 57.602 56.100 -0.347 0.000 0.975 40 R CB -0.346 29.871 30.300 -0.139 0.000 0.865 40 R HN 0.311 nan 8.270 nan 0.000 0.447 41 K N -0.463 119.815 120.400 -0.203 0.000 2.044 41 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 41 K C 1.593 178.090 176.600 -0.173 0.000 1.049 41 K CA 1.780 57.982 56.287 -0.142 0.000 0.945 41 K CB 0.141 32.589 32.500 -0.088 0.000 0.724 41 K HN 0.354 nan 8.250 nan 0.000 0.440 42 T N -4.672 109.747 114.554 -0.226 0.000 2.955 42 T HA 0.216 4.566 4.350 -0.000 0.000 0.251 42 T C 1.236 175.752 174.700 -0.306 0.000 1.002 42 T CA 0.673 62.652 62.100 -0.202 0.000 0.970 42 T CB 0.676 69.468 68.868 -0.126 0.000 1.091 42 T HN 0.330 nan 8.240 nan 0.000 0.495 43 G N 1.927 110.372 108.800 -0.593 0.000 2.162 43 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 43 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 43 G C 0.053 174.707 174.900 -0.410 0.000 0.976 43 G CA 0.070 44.663 45.100 -0.844 0.000 0.655 43 G HN 0.711 nan 8.290 nan 0.000 0.533 44 R N -0.641 119.761 120.500 -0.164 0.000 2.338 44 R HA 0.597 4.937 4.340 -0.000 0.000 0.317 44 R C -0.527 175.926 176.300 0.254 0.000 0.968 44 R CA -0.926 55.224 56.100 0.083 0.000 0.849 44 R CB 1.577 31.900 30.300 0.037 0.000 1.128 44 R HN 0.150 nan 8.270 nan 0.000 0.448 45 L N 5.588 127.018 121.223 0.344 0.000 2.255 45 L HA 0.446 4.786 4.340 -0.000 0.000 0.289 45 L C -1.050 175.889 176.870 0.116 0.000 1.046 45 L CA 0.083 55.051 54.840 0.214 0.000 0.816 45 L CB 0.617 42.717 42.059 0.068 0.000 1.197 45 L HN 0.540 nan 8.230 nan 0.000 0.427 46 I N 3.634 124.260 120.570 0.094 0.000 2.436 46 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 46 I C 0.176 176.330 176.117 0.061 0.000 1.010 46 I CA -0.636 60.709 61.300 0.074 0.000 1.098 46 I CB 1.961 40.005 38.000 0.074 0.000 1.266 46 I HN 0.531 nan 8.210 nan 0.000 0.434 47 S N 6.583 122.315 115.700 0.054 0.000 2.525 47 S HA 0.389 4.859 4.470 -0.000 0.000 0.285 47 S C -0.230 174.390 174.600 0.032 0.000 1.283 47 S CA -0.191 58.033 58.200 0.039 0.000 1.072 47 S CB 0.070 63.294 63.200 0.040 0.000 0.867 47 S HN 0.380 nan 8.310 nan 0.000 0.492 48 L N 3.474 124.701 121.223 0.007 0.000 2.358 48 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 48 L C 0.581 177.411 176.870 -0.067 0.000 1.032 48 L CA -0.788 54.052 54.840 -0.001 0.000 0.805 48 L CB 1.495 43.558 42.059 0.008 0.000 1.253 48 L HN 0.558 nan 8.230 nan 0.000 0.452 49 S N -0.161 115.500 115.700 -0.065 0.000 2.399 49 S HA 0.136 4.606 4.470 -0.000 0.000 0.301 49 S C 0.609 175.035 174.600 -0.290 0.000 1.093 49 S CA -0.555 57.556 58.200 -0.149 0.000 1.077 49 S CB 0.514 63.640 63.200 -0.124 0.000 0.980 49 S HN 0.597 nan 8.310 nan 0.000 0.494 50 E N 3.164 123.114 120.200 -0.418 0.000 2.150 50 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 50 E C 1.870 178.236 176.600 -0.390 0.000 0.985 50 E CA 0.847 56.888 56.400 -0.599 0.000 0.814 50 E CB -0.083 28.885 29.700 -1.220 0.000 0.752 50 E HN 0.691 nan 8.360 nan 0.000 0.466 51 Q N 0.795 120.442 119.800 -0.254 0.000 2.084 51 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 51 Q C 1.751 177.399 176.000 -0.586 0.000 0.978 51 Q CA 1.859 57.499 55.803 -0.272 0.000 0.844 51 Q CB -0.332 28.315 28.738 -0.152 0.000 0.898 51 Q HN 0.385 nan 8.270 nan 0.000 0.426 52 N N -1.169 116.943 118.700 -0.979 0.000 2.094 52 N HA -0.189 4.550 4.740 -0.000 0.000 0.191 52 N C 1.539 176.821 175.510 -0.380 0.000 1.023 52 N CA 1.322 53.893 53.050 -0.799 0.000 0.857 52 N CB -0.089 38.129 38.487 -0.448 0.000 1.013 52 N HN 0.272 nan 8.380 nan 0.000 0.426 53 L N -0.084 120.948 121.223 -0.319 0.000 2.093 53 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 53 L C 2.289 179.115 176.870 -0.072 0.000 1.085 53 L CA 0.520 55.219 54.840 -0.235 0.000 0.755 53 L CB -0.311 41.650 42.059 -0.163 0.000 0.904 53 L HN 0.103 nan 8.230 nan 0.000 0.435 54 V N -0.120 119.722 119.914 -0.120 0.000 2.343 54 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 54 V C 1.956 178.077 176.094 0.045 0.000 1.051 54 V CA 1.911 64.241 62.300 0.050 0.000 1.036 54 V CB -0.440 31.371 31.823 -0.020 0.000 0.654 54 V HN 0.438 nan 8.190 nan 0.000 0.451 55 D N -1.236 119.146 120.400 -0.031 0.000 2.234 55 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 55 D C 1.792 178.078 176.300 -0.024 0.000 0.962 55 D CA 1.271 55.283 54.000 0.019 0.000 0.855 55 D CB 0.011 40.883 40.800 0.119 0.000 0.951 55 D HN 0.501 nan 8.370 nan 0.000 0.500 56 c N -0.242 118.261 118.600 -0.162 0.000 3.270 56 c HA 0.111 4.681 4.570 -0.000 0.000 0.369 56 c C 2.013 175.836 174.090 -0.446 0.000 1.326 56 c CA -0.028 56.141 56.329 -0.268 0.000 1.846 56 c CB -0.336 41.977 42.510 -0.328 0.000 2.534 56 c HN 0.253 nan 8.230 nan 0.000 0.649 57 S N 1.092 116.504 115.700 -0.480 0.000 2.743 57 S HA 0.179 4.649 4.470 -0.000 0.000 0.230 57 S C 1.553 176.053 174.600 -0.167 0.000 0.950 57 S CA 0.686 58.679 58.200 -0.344 0.000 0.976 57 S CB -0.402 62.646 63.200 -0.254 0.000 0.779 57 S HN 0.575 nan 8.310 nan 0.000 0.487 58 G N 3.250 111.975 108.800 -0.126 0.000 2.446 58 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 58 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 58 G C -0.699 174.128 174.900 -0.123 0.000 1.168 58 G CA 0.729 45.763 45.100 -0.110 0.000 0.771 58 G HN 0.548 nan 8.290 nan 0.000 0.551 59 P HA -0.024 nan 4.420 nan 0.000 0.222 59 P C 1.465 178.681 177.300 -0.140 0.000 1.147 59 P CA 0.948 64.001 63.100 -0.080 0.000 0.790 59 P CB 0.083 31.772 31.700 -0.018 0.000 0.780 60 Q N -1.719 117.983 119.800 -0.164 0.000 2.432 60 Q HA 0.254 4.594 4.340 -0.000 0.000 0.205 60 Q C 1.518 177.083 176.000 -0.724 0.000 0.945 60 Q CA 1.177 56.804 55.803 -0.294 0.000 0.924 60 Q CB -0.415 28.253 28.738 -0.117 0.000 1.016 60 Q HN 0.279 nan 8.270 nan 0.000 0.503 61 G N -1.053 107.421 108.800 -0.542 0.000 2.318 61 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.172 61 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.172 61 G C -0.081 174.659 174.900 -0.267 0.000 1.002 61 G CA -0.555 44.195 45.100 -0.584 0.000 0.697 61 G HN 0.170 nan 8.290 nan 0.000 0.483 62 N N 0.988 119.526 118.700 -0.271 0.000 2.482 62 N HA 0.406 5.146 4.740 -0.000 0.000 0.260 62 N C 0.449 175.790 175.510 -0.281 0.000 1.236 62 N CA 0.329 53.134 53.050 -0.410 0.000 0.938 62 N CB 0.713 38.785 38.487 -0.692 0.000 1.128 62 N HN 0.486 nan 8.380 nan 0.000 0.448 63 E N 0.241 120.266 120.200 -0.293 0.000 2.989 63 E HA 0.237 4.587 4.350 -0.000 0.000 0.207 63 E C 0.962 177.584 176.600 0.036 0.000 0.989 63 E CA -0.462 55.875 56.400 -0.105 0.000 1.186 63 E CB 0.121 29.762 29.700 -0.099 0.000 1.141 63 E HN 0.807 nan 8.360 nan 0.000 0.454 64 G N 1.073 109.968 108.800 0.158 0.000 2.651 64 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.315 64 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.315 64 G C 1.151 176.284 174.900 0.388 0.000 1.258 64 G CA 0.453 45.742 45.100 0.314 0.000 1.002 64 G HN 0.456 nan 8.290 nan 0.000 0.551 65 c N 1.511 120.243 118.600 0.221 0.000 2.491 65 c HA 0.170 4.740 4.570 -0.000 0.000 0.277 65 c C 2.015 176.210 174.090 0.175 0.000 1.455 65 c CA 0.768 57.214 56.329 0.195 0.000 1.758 65 c CB -1.336 41.239 42.510 0.109 0.000 1.745 65 c HN 0.547 nan 8.230 nan 0.000 0.558 66 N N 0.838 119.627 118.700 0.147 0.000 2.276 66 N HA 0.279 5.018 4.740 -0.000 0.000 0.212 66 N C 0.757 176.320 175.510 0.087 0.000 1.127 66 N CA 0.845 53.949 53.050 0.091 0.000 0.834 66 N CB 0.451 38.961 38.487 0.040 0.000 1.014 66 N HN 0.640 nan 8.380 nan 0.000 0.491 67 G N -1.136 107.782 108.800 0.198 0.000 2.541 67 G HA2 0.294 4.254 3.960 -0.000 0.000 0.686 67 G HA3 0.294 4.254 3.960 -0.000 0.000 0.686 67 G C -0.431 174.198 174.900 -0.452 0.000 1.286 67 G CA -0.605 44.552 45.100 0.095 0.000 0.894 67 G HN 0.508 nan 8.290 nan 0.000 0.575 68 G N -1.644 106.640 108.800 -0.859 0.000 2.320 68 G HA2 0.652 4.612 3.960 -0.000 0.000 0.296 68 G HA3 0.652 4.612 3.960 -0.000 0.000 0.296 68 G C -1.588 172.820 174.900 -0.819 0.000 1.306 68 G CA -0.317 43.940 45.100 -1.404 0.000 0.836 68 G HN 1.324 nan 8.290 nan 0.000 0.517 69 L N 0.374 121.160 121.223 -0.727 0.000 2.381 69 L HA 0.391 4.731 4.340 -0.000 0.000 0.268 69 L C 1.188 177.795 176.870 -0.438 0.000 0.997 69 L CA -1.036 53.468 54.840 -0.559 0.000 0.818 69 L CB 2.169 43.662 42.059 -0.943 0.000 1.310 69 L HN 0.607 nan 8.230 nan 0.000 0.416 70 M N 0.408 119.777 119.600 -0.385 0.000 2.108 70 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 70 M C 1.316 176.999 176.300 -1.028 0.000 1.066 70 M CA 1.698 56.642 55.300 -0.593 0.000 1.107 70 M CB -0.413 31.905 32.600 -0.469 0.000 1.356 70 M HN 0.554 nan 8.290 nan 0.000 0.406 71 D N -1.024 118.892 120.400 -0.805 0.000 2.117 71 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 71 D C 1.996 177.933 176.300 -0.604 0.000 0.987 71 D CA 1.264 54.694 54.000 -0.951 0.000 0.829 71 D CB -0.281 39.922 40.800 -0.995 0.000 0.961 71 D HN 0.322 nan 8.370 nan 0.000 0.460 72 Y N 1.207 121.229 120.300 -0.463 0.000 2.165 72 Y HA -0.081 4.470 4.550 0.000 0.000 0.286 72 Y C 2.485 178.272 175.900 -0.189 0.000 1.155 72 Y CA 0.371 58.302 58.100 -0.282 0.000 1.164 72 Y CB -1.244 37.034 38.460 -0.303 0.000 0.978 72 Y HN -0.077 nan 8.280 nan 0.000 0.513 73 A N -0.199 122.562 122.820 -0.098 0.000 1.933 73 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 73 A C 1.970 179.603 177.584 0.082 0.000 1.175 73 A CA 1.458 53.499 52.037 0.007 0.000 0.628 73 A CB -1.161 17.831 19.000 -0.014 0.000 0.814 73 A HN 0.306 nan 8.150 nan 0.000 0.444 74 F N -0.253 119.716 119.950 0.032 0.000 2.186 74 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 74 F C 2.478 178.368 175.800 0.149 0.000 1.090 74 F CA 1.311 59.350 58.000 0.065 0.000 1.307 74 F CB -1.121 37.886 39.000 0.012 0.000 1.019 74 F HN 0.268 nan 8.300 nan 0.000 0.489 75 Q N -0.259 119.726 119.800 0.308 0.000 2.084 75 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 75 Q C 2.182 178.294 176.000 0.186 0.000 0.978 75 Q CA 1.771 57.748 55.803 0.291 0.000 0.844 75 Q CB -0.913 27.986 28.738 0.269 0.000 0.898 75 Q HN 0.523 nan 8.270 nan 0.000 0.426 76 Y N -0.494 119.848 120.300 0.070 0.000 2.128 76 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 76 Y C 1.847 177.751 175.900 0.006 0.000 1.154 76 Y CA 1.795 59.905 58.100 0.016 0.000 1.149 76 Y CB -0.382 38.078 38.460 0.000 0.000 0.976 76 Y HN -0.004 nan 8.280 nan 0.000 0.505 77 V N 1.114 120.992 119.914 -0.059 0.000 2.343 77 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 77 V C 2.473 178.463 176.094 -0.172 0.000 1.051 77 V CA 2.332 64.531 62.300 -0.170 0.000 1.036 77 V CB -0.948 30.922 31.823 0.078 0.000 0.654 77 V HN 0.534 nan 8.190 nan 0.000 0.451 78 Q N -0.077 119.701 119.800 -0.035 0.000 1.993 78 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 78 Q C 2.066 178.016 176.000 -0.083 0.000 0.984 78 Q CA 2.237 58.027 55.803 -0.022 0.000 0.837 78 Q CB -0.205 28.566 28.738 0.056 0.000 0.902 78 Q HN 0.615 nan 8.270 nan 0.000 0.423 79 D N 0.161 120.505 120.400 -0.093 0.000 2.133 79 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 79 D C 1.544 177.729 176.300 -0.193 0.000 0.997 79 D CA 1.469 55.404 54.000 -0.108 0.000 0.840 79 D CB -0.434 40.324 40.800 -0.070 0.000 0.947 79 D HN 0.298 nan 8.370 nan 0.000 0.452 80 N N -0.613 117.849 118.700 -0.396 0.000 2.416 80 N HA -0.021 4.719 4.740 -0.000 0.000 0.177 80 N C 1.071 176.394 175.510 -0.312 0.000 1.036 80 N CA 1.269 54.013 53.050 -0.509 0.000 0.901 80 N CB 0.217 37.998 38.487 -1.176 0.000 0.976 80 N HN 0.173 nan 8.380 nan 0.000 0.444 81 G N -1.754 106.914 108.800 -0.220 0.000 2.153 81 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.252 81 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.252 81 G C 0.291 175.164 174.900 -0.044 0.000 0.994 81 G CA 0.484 45.527 45.100 -0.094 0.000 0.698 81 G HN 0.838 nan 8.290 nan 0.000 0.521 82 G N -1.822 106.904 108.800 -0.123 0.000 2.338 82 G HA2 0.620 4.580 3.960 -0.000 0.000 0.295 82 G HA3 0.620 4.580 3.960 -0.000 0.000 0.295 82 G C -1.937 172.959 174.900 -0.007 0.000 1.461 82 G CA -0.028 45.096 45.100 0.039 0.000 0.817 82 G HN 1.402 nan 8.290 nan 0.000 0.556 83 L N 0.577 121.918 121.223 0.198 0.000 2.464 83 L HA 0.643 4.983 4.340 -0.000 0.000 0.266 83 L C -1.060 176.011 176.870 0.335 0.000 0.965 83 L CA -0.725 54.271 54.840 0.260 0.000 0.833 83 L CB 2.124 44.284 42.059 0.169 0.000 1.296 83 L HN 0.550 nan 8.230 nan 0.000 0.405 84 D N 1.625 122.274 120.400 0.415 0.000 2.357 84 D HA 0.294 4.934 4.640 -0.000 0.000 0.242 84 D C 0.037 176.463 176.300 0.210 0.000 1.153 84 D CA 0.155 54.358 54.000 0.339 0.000 0.918 84 D CB 1.265 42.330 40.800 0.441 0.000 1.181 84 D HN 0.640 nan 8.370 nan 0.000 0.435 85 S N 0.269 116.082 115.700 0.188 0.000 2.584 85 S HA -0.013 4.457 4.470 -0.000 0.000 0.270 85 S C 1.162 175.827 174.600 0.107 0.000 1.346 85 S CA -0.463 57.814 58.200 0.129 0.000 1.018 85 S CB 1.395 64.672 63.200 0.127 0.000 0.899 85 S HN 0.451 nan 8.310 nan 0.000 0.542 86 E N 0.947 121.187 120.200 0.067 0.000 2.085 86 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 86 E C 1.912 178.557 176.600 0.074 0.000 0.994 86 E CA 1.990 58.423 56.400 0.055 0.000 0.801 86 E CB -0.308 29.412 29.700 0.035 0.000 0.743 86 E HN 0.899 nan 8.360 nan 0.000 0.453 87 E N -0.340 119.898 120.200 0.064 0.000 2.072 87 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 87 E C 1.930 178.536 176.600 0.010 0.000 0.985 87 E CA 1.625 58.050 56.400 0.043 0.000 0.801 87 E CB -0.213 29.511 29.700 0.040 0.000 0.750 87 E HN 0.348 nan 8.360 nan 0.000 0.452 88 S N -0.724 114.976 115.700 0.000 0.000 2.402 88 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 88 S C 0.795 175.376 174.600 -0.033 0.000 1.021 88 S CA 0.542 58.667 58.200 -0.125 0.000 0.974 88 S CB -0.060 63.050 63.200 -0.151 0.000 0.800 88 S HN 0.404 nan 8.310 nan 0.000 0.484 89 Y N 3.273 123.545 120.300 -0.048 0.000 2.535 89 Y HA 0.523 5.073 4.550 -0.000 0.000 0.351 89 Y C -2.981 172.929 175.900 0.017 0.000 1.050 89 Y CA -3.728 54.365 58.100 -0.012 0.000 1.168 89 Y CB 0.737 39.216 38.460 0.033 0.000 1.116 89 Y HN 0.143 nan 8.280 nan 0.000 0.654 90 P HA 0.068 nan 4.420 nan 0.000 0.275 90 P C -0.969 176.452 177.300 0.200 0.000 1.266 90 P CA -0.134 63.068 63.100 0.171 0.000 0.793 90 P CB 1.216 32.986 31.700 0.116 0.000 1.074 91 Y N 0.791 121.118 120.300 0.045 0.000 2.336 91 Y HA 0.112 4.662 4.550 -0.000 0.000 0.335 91 Y C 1.321 177.254 175.900 0.055 0.000 1.046 91 Y CA 0.286 58.406 58.100 0.034 0.000 1.198 91 Y CB 0.579 39.078 38.460 0.064 0.000 1.182 91 Y HN 0.312 nan 8.280 nan 0.000 0.502 92 E N 4.396 124.307 120.200 -0.482 0.000 2.473 92 E HA 0.177 4.527 4.350 -0.000 0.000 0.204 92 E C 1.174 177.456 176.600 -0.531 0.000 0.994 92 E CA 0.545 56.724 56.400 -0.367 0.000 0.945 92 E CB 0.269 29.867 29.700 -0.170 0.000 0.990 92 E HN 0.820 nan 8.360 nan 0.000 0.493 93 A N 1.150 123.311 122.820 -1.097 0.000 2.847 93 A HA -0.189 4.131 4.320 -0.000 0.000 0.263 93 A C 0.580 178.028 177.584 -0.227 0.000 1.391 93 A CA 1.674 53.345 52.037 -0.609 0.000 0.866 93 A CB -2.116 16.731 19.000 -0.255 0.000 1.057 93 A HN 0.267 nan 8.150 nan 0.000 0.673 94 T N -1.548 112.884 114.554 -0.204 0.000 2.885 94 T HA 0.484 4.834 4.350 -0.000 0.000 0.322 94 T C -1.007 173.664 174.700 -0.049 0.000 1.387 94 T CA 0.230 62.281 62.100 -0.081 0.000 1.041 94 T CB 1.476 70.307 68.868 -0.061 0.000 1.287 94 T HN 0.713 nan 8.240 nan 0.000 0.491 95 E N 2.432 122.630 120.200 -0.004 0.000 2.289 95 E HA 0.430 4.780 4.350 -0.000 0.000 0.278 95 E C -0.100 176.511 176.600 0.019 0.000 1.032 95 E CA -0.340 56.071 56.400 0.020 0.000 0.854 95 E CB 0.543 30.268 29.700 0.042 0.000 1.046 95 E HN 0.660 nan 8.360 nan 0.000 0.409 96 E N 1.995 122.216 120.200 0.035 0.000 2.450 96 E HA 0.328 4.678 4.350 -0.000 0.000 0.272 96 E C -0.956 175.679 176.600 0.057 0.000 0.967 96 E CA -0.939 55.485 56.400 0.039 0.000 0.818 96 E CB 0.862 30.585 29.700 0.039 0.000 1.401 96 E HN 0.441 nan 8.360 nan 0.000 0.450 97 S N -0.300 115.431 115.700 0.052 0.000 2.584 97 S HA 0.113 4.583 4.470 -0.000 0.000 0.270 97 S C 0.502 175.163 174.600 0.101 0.000 1.346 97 S CA -0.811 57.425 58.200 0.061 0.000 1.018 97 S CB 0.744 63.970 63.200 0.044 0.000 0.899 97 S HN 0.650 nan 8.310 nan 0.000 0.542 98 c N 2.533 121.203 118.600 0.117 0.000 2.648 98 c HA 0.320 4.890 4.570 -0.000 0.000 0.419 98 c C 0.967 175.164 174.090 0.178 0.000 1.352 98 c CA -0.179 56.266 56.329 0.193 0.000 1.816 98 c CB -1.141 41.476 42.510 0.178 0.000 2.598 98 c HN 0.986 nan 8.230 nan 0.000 0.598 99 K N 4.402 124.931 120.400 0.215 0.000 2.646 99 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 99 K C -0.406 176.182 176.600 -0.021 0.000 1.069 99 K CA -0.341 55.913 56.287 -0.055 0.000 1.067 99 K CB 0.249 32.524 32.500 -0.375 0.000 0.807 99 K HN 0.784 nan 8.250 nan 0.000 0.482 100 Y N 2.434 122.868 120.300 0.224 0.000 2.811 100 Y HA -0.090 4.460 4.550 -0.000 0.000 0.334 100 Y C -0.128 175.864 175.900 0.153 0.000 1.247 100 Y CA 0.286 58.561 58.100 0.292 0.000 1.526 100 Y CB 0.271 38.927 38.460 0.327 0.000 1.284 100 Y HN 0.079 nan 8.280 nan 0.000 0.586 101 N N 8.357 126.683 118.700 -0.623 0.000 2.540 101 N HA 0.298 5.038 4.740 -0.000 0.000 0.275 101 N C -2.300 172.811 175.510 -0.664 0.000 1.053 101 N CA -2.338 50.426 53.050 -0.476 0.000 0.876 101 N CB 1.807 40.261 38.487 -0.054 0.000 1.284 101 N HN 0.323 nan 8.380 nan 0.000 0.518 102 P HA -0.209 nan 4.420 nan 0.000 0.217 102 P C 1.065 178.256 177.300 -0.181 0.000 1.148 102 P CA 1.124 64.034 63.100 -0.316 0.000 0.828 102 P CB 0.591 32.239 31.700 -0.086 0.000 0.783 103 K N -0.562 119.699 120.400 -0.232 0.000 2.211 103 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 103 K C 0.962 177.256 176.600 -0.510 0.000 1.047 103 K CA 1.246 57.305 56.287 -0.380 0.000 0.935 103 K CB -0.266 31.927 32.500 -0.511 0.000 0.728 103 K HN 0.166 nan 8.250 nan 0.000 0.452 104 Y N 0.164 120.418 120.300 -0.078 0.000 2.607 104 Y HA 0.217 4.767 4.550 -0.000 0.000 0.266 104 Y C 0.377 176.295 175.900 0.031 0.000 1.178 104 Y CA -0.474 57.614 58.100 -0.019 0.000 1.226 104 Y CB 0.664 39.115 38.460 -0.014 0.000 1.144 104 Y HN -0.110 nan 8.280 nan 0.000 0.528 105 S N 0.894 116.664 115.700 0.117 0.000 2.549 105 S HA 0.241 4.711 4.470 -0.000 0.000 0.283 105 S C 0.939 175.615 174.600 0.127 0.000 1.320 105 S CA -0.050 58.258 58.200 0.180 0.000 1.058 105 S CB 0.627 63.957 63.200 0.217 0.000 0.882 105 S HN 0.331 nan 8.310 nan 0.000 0.498 106 V N 1.862 121.857 119.914 0.135 0.000 3.398 106 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 106 V C 0.138 176.280 176.094 0.081 0.000 1.496 106 V CA 0.265 62.622 62.300 0.096 0.000 1.044 106 V CB -0.564 31.318 31.823 0.099 0.000 0.880 106 V HN 0.915 nan 8.190 nan 0.000 0.443 107 A N 0.418 123.294 122.820 0.094 0.000 2.606 107 A HA 0.873 5.193 4.320 -0.000 0.000 0.293 107 A C -1.265 176.360 177.584 0.067 0.000 1.082 107 A CA -0.604 51.477 52.037 0.073 0.000 0.685 107 A CB 1.755 20.802 19.000 0.079 0.000 1.284 107 A HN 0.268 nan 8.150 nan 0.000 0.408 108 N N 0.045 118.772 118.700 0.044 0.000 2.708 108 N HA 0.622 5.362 4.740 -0.000 0.000 0.257 108 N C -2.247 173.277 175.510 0.023 0.000 1.373 108 N CA -0.269 52.797 53.050 0.027 0.000 0.843 108 N CB 2.633 41.130 38.487 0.016 0.000 1.503 108 N HN 0.908 nan 8.380 nan 0.000 0.504 109 D N -1.921 118.491 120.400 0.020 0.000 2.609 109 D HA 0.496 5.136 4.640 -0.000 0.000 0.239 109 D C -1.205 175.105 176.300 0.016 0.000 1.229 109 D CA -0.748 53.263 54.000 0.018 0.000 0.808 109 D CB 1.154 41.968 40.800 0.024 0.000 1.448 109 D HN 0.404 nan 8.370 nan 0.000 0.433 110 A N 0.728 123.550 122.820 0.002 0.000 2.610 110 A HA 0.759 5.079 4.320 -0.000 0.000 0.286 110 A C 1.049 178.621 177.584 -0.021 0.000 1.306 110 A CA 0.555 52.586 52.037 -0.011 0.000 0.942 110 A CB -1.102 17.884 19.000 -0.022 0.000 1.112 110 A HN 1.548 nan 8.150 nan 0.000 0.527 111 G N -0.615 108.201 108.800 0.026 0.000 2.384 111 G HA2 0.293 4.253 3.960 -0.000 0.000 0.204 111 G HA3 0.293 4.253 3.960 -0.000 0.000 0.204 111 G C -0.504 174.438 174.900 0.070 0.000 1.237 111 G CA -0.282 44.829 45.100 0.018 0.000 1.060 111 G HN 1.599 nan 8.290 nan 0.000 0.514 112 F N -2.787 117.109 119.950 -0.090 0.000 2.711 112 F HA 0.844 5.371 4.527 -0.000 0.000 0.313 112 F C -0.710 174.934 175.800 -0.259 0.000 1.141 112 F CA -1.502 56.377 58.000 -0.201 0.000 0.941 112 F CB 1.557 40.555 39.000 -0.004 0.000 1.349 112 F HN 0.698 nan 8.300 nan 0.000 0.464 113 V N 1.575 121.325 119.914 -0.273 0.000 2.483 113 V HA 0.330 4.450 4.120 -0.000 0.000 0.297 113 V C -1.178 174.804 176.094 -0.187 0.000 1.027 113 V CA -0.703 61.354 62.300 -0.406 0.000 0.855 113 V CB 1.544 32.872 31.823 -0.825 0.000 0.995 113 V HN 0.749 nan 8.190 nan 0.000 0.424 114 D N 4.636 125.035 120.400 -0.001 0.000 2.210 114 D HA 0.510 5.150 4.640 -0.000 0.000 0.249 114 D C -0.319 176.002 176.300 0.036 0.000 1.078 114 D CA -0.047 53.992 54.000 0.064 0.000 0.875 114 D CB 2.603 43.470 40.800 0.112 0.000 1.175 114 D HN 0.318 nan 8.370 nan 0.000 0.440 115 I N 2.745 123.354 120.570 0.065 0.000 2.428 115 I HA 0.190 4.360 4.170 -0.000 0.000 0.296 115 I C -1.992 174.157 176.117 0.054 0.000 0.985 115 I CA -1.909 59.441 61.300 0.082 0.000 1.260 115 I CB 1.212 39.283 38.000 0.118 0.000 1.389 115 I HN 0.045 nan 8.210 nan 0.000 0.484 116 P HA -0.000 nan 4.420 nan 0.000 0.267 116 P C -0.733 176.588 177.300 0.035 0.000 1.201 116 P CA -0.147 62.977 63.100 0.040 0.000 0.775 116 P CB 0.315 32.040 31.700 0.042 0.000 0.854 117 K N 1.865 122.281 120.400 0.027 0.000 3.277 117 K HA 0.069 4.389 4.320 -0.000 0.000 0.280 117 K C -0.059 176.561 176.600 0.033 0.000 1.182 117 K CA 0.122 56.422 56.287 0.021 0.000 1.219 117 K CB -0.277 32.232 32.500 0.014 0.000 1.373 117 K HN 0.465 nan 8.250 nan 0.000 0.392 118 Q N -0.512 119.314 119.800 0.045 0.000 2.423 118 Q HA 0.190 4.530 4.340 -0.000 0.000 0.278 118 Q C 0.073 176.127 176.000 0.091 0.000 1.097 118 Q CA -0.601 55.240 55.803 0.064 0.000 0.809 118 Q CB 1.766 30.540 28.738 0.059 0.000 1.391 118 Q HN 0.084 nan 8.270 nan 0.000 0.428 119 E N 0.691 120.973 120.200 0.138 0.000 2.274 119 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 119 E C 1.180 177.920 176.600 0.233 0.000 0.996 119 E CA 0.481 57.030 56.400 0.249 0.000 0.840 119 E CB 0.280 30.198 29.700 0.364 0.000 0.772 119 E HN 0.386 nan 8.360 nan 0.000 0.491 120 K N 0.860 121.336 120.400 0.128 0.000 2.057 120 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 120 K C 2.053 178.707 176.600 0.090 0.000 1.050 120 K CA 1.103 57.438 56.287 0.080 0.000 0.935 120 K CB -0.018 32.510 32.500 0.047 0.000 0.715 120 K HN 0.060 nan 8.250 nan 0.000 0.439 121 A N 1.249 124.124 122.820 0.092 0.000 1.929 121 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 121 A C 2.011 179.661 177.584 0.110 0.000 1.176 121 A CA 0.892 52.983 52.037 0.090 0.000 0.628 121 A CB -0.452 18.593 19.000 0.074 0.000 0.816 121 A HN 0.335 nan 8.150 nan 0.000 0.444 122 L N -0.517 120.773 121.223 0.112 0.000 2.046 122 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 122 L C 2.471 179.472 176.870 0.218 0.000 1.077 122 L CA 2.549 57.438 54.840 0.082 0.000 0.747 122 L CB -0.463 41.523 42.059 -0.123 0.000 0.896 122 L HN 0.542 nan 8.230 nan 0.000 0.432 123 M N -1.064 118.733 119.600 0.329 0.000 2.159 123 M HA -0.265 4.215 4.480 -0.000 0.000 0.263 123 M C 2.176 178.582 176.300 0.176 0.000 1.063 123 M CA 1.795 57.226 55.300 0.219 0.000 1.110 123 M CB -0.119 32.409 32.600 -0.121 0.000 1.374 123 M HN 0.201 nan 8.290 nan 0.000 0.411 124 K N 0.258 120.739 120.400 0.136 0.000 2.026 124 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 124 K C 2.044 178.735 176.600 0.151 0.000 1.048 124 K CA 1.558 57.923 56.287 0.129 0.000 0.929 124 K CB -0.350 32.208 32.500 0.096 0.000 0.713 124 K HN 0.460 nan 8.250 nan 0.000 0.439 125 A N 1.004 123.911 122.820 0.144 0.000 1.877 125 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 125 A C 2.396 180.052 177.584 0.119 0.000 1.186 125 A CA 1.529 53.623 52.037 0.096 0.000 0.620 125 A CB -0.753 18.318 19.000 0.118 0.000 0.822 125 A HN 0.073 nan 8.150 nan 0.000 0.443 126 V N -0.054 120.013 119.914 0.254 0.000 2.287 126 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 126 V C 3.048 179.476 176.094 0.557 0.000 1.053 126 V CA 2.034 64.588 62.300 0.423 0.000 1.027 126 V CB -1.300 30.880 31.823 0.595 0.000 0.646 126 V HN 0.619 nan 8.190 nan 0.000 0.447 127 A N 0.474 123.567 122.820 0.455 0.000 1.972 127 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 127 A C 2.376 180.180 177.584 0.366 0.000 1.169 127 A CA 2.485 54.738 52.037 0.360 0.000 0.635 127 A CB -0.660 18.515 19.000 0.292 0.000 0.810 127 A HN 0.656 nan 8.150 nan 0.000 0.446 128 T N -5.056 109.657 114.554 0.265 0.000 2.990 128 T HA 0.259 4.609 4.350 -0.000 0.000 0.250 128 T C 1.333 176.074 174.700 0.069 0.000 1.041 128 T CA 0.899 63.104 62.100 0.175 0.000 1.010 128 T CB 0.373 69.304 68.868 0.104 0.000 1.003 128 T HN 0.037 nan 8.240 nan 0.000 0.499 129 V N 0.539 120.421 119.914 -0.053 0.000 2.806 129 V HA 0.647 4.767 4.120 -0.000 0.000 0.239 129 V C 1.545 177.335 176.094 -0.508 0.000 1.113 129 V CA 0.836 62.944 62.300 -0.321 0.000 1.137 129 V CB -0.035 31.381 31.823 -0.678 0.000 0.865 129 V HN 0.921 nan 8.190 nan 0.000 0.482 130 G N -0.086 108.293 108.800 -0.702 0.000 2.293 130 G HA2 0.049 4.009 3.960 -0.000 0.000 0.282 130 G HA3 0.049 4.009 3.960 -0.000 0.000 0.282 130 G C -3.258 171.192 174.900 -0.750 0.000 1.299 130 G CA -0.717 43.436 45.100 -1.579 0.000 1.018 130 G HN 0.117 nan 8.290 nan 0.000 0.478 131 P HA 0.415 nan 4.420 nan 0.000 0.265 131 P C -0.263 177.028 177.300 -0.015 0.000 1.187 131 P CA 0.100 63.164 63.100 -0.060 0.000 0.766 131 P CB 0.388 32.109 31.700 0.035 0.000 0.820 132 I N 1.579 122.186 120.570 0.062 0.000 2.436 132 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 132 I C 0.334 176.504 176.117 0.088 0.000 1.010 132 I CA -0.628 60.725 61.300 0.087 0.000 1.098 132 I CB 1.350 39.394 38.000 0.074 0.000 1.266 132 I HN 0.169 nan 8.210 nan 0.000 0.434 133 S N 5.294 121.080 115.700 0.144 0.000 2.533 133 S HA 0.417 4.887 4.470 -0.000 0.000 0.282 133 S C 0.133 174.746 174.600 0.022 0.000 1.304 133 S CA -0.451 57.809 58.200 0.100 0.000 1.063 133 S CB 0.637 63.956 63.200 0.197 0.000 0.881 133 S HN 0.503 nan 8.310 nan 0.000 0.493 134 V N 0.203 120.084 119.914 -0.056 0.000 3.007 134 V HA 0.992 5.112 4.120 -0.000 0.000 0.311 134 V C -0.306 175.707 176.094 -0.136 0.000 1.120 134 V CA -1.381 60.856 62.300 -0.105 0.000 0.980 134 V CB 1.552 33.279 31.823 -0.162 0.000 1.033 134 V HN 0.861 nan 8.190 nan 0.000 0.429 135 A N 4.151 126.892 122.820 -0.132 0.000 2.306 135 A HA 0.960 5.280 4.320 -0.000 0.000 0.314 135 A C -0.293 177.205 177.584 -0.143 0.000 1.164 135 A CA -0.527 51.427 52.037 -0.138 0.000 0.822 135 A CB 0.638 19.569 19.000 -0.116 0.000 1.130 135 A HN 1.855 nan 8.150 nan 0.000 0.496 136 I N -1.409 119.066 120.570 -0.157 0.000 2.969 136 I HA 0.556 4.726 4.170 -0.000 0.000 0.307 136 I C -1.004 175.014 176.117 -0.165 0.000 1.149 136 I CA -0.974 60.226 61.300 -0.166 0.000 1.008 136 I CB 2.221 40.095 38.000 -0.211 0.000 1.232 136 I HN 0.429 nan 8.210 nan 0.000 0.435 137 D N 3.686 123.992 120.400 -0.156 0.000 2.374 137 D HA 0.443 5.083 4.640 -0.000 0.000 0.240 137 D C 0.436 176.599 176.300 -0.229 0.000 1.229 137 D CA -0.041 53.879 54.000 -0.133 0.000 0.895 137 D CB 1.461 42.230 40.800 -0.051 0.000 1.046 137 D HN 0.737 nan 8.370 nan 0.000 0.498 138 A N 2.962 125.577 122.820 -0.341 0.000 2.465 138 A HA 0.361 4.681 4.320 -0.000 0.000 0.255 138 A C 1.450 178.886 177.584 -0.247 0.000 1.274 138 A CA -0.013 51.637 52.037 -0.645 0.000 0.920 138 A CB 0.191 18.587 19.000 -1.006 0.000 1.033 138 A HN 0.514 nan 8.150 nan 0.000 0.516 139 G N -0.006 108.667 108.800 -0.212 0.000 3.414 139 G HA2 0.392 4.352 3.960 -0.000 0.000 0.258 139 G HA3 0.392 4.352 3.960 -0.000 0.000 0.258 139 G C -0.181 174.403 174.900 -0.528 0.000 1.348 139 G CA -0.016 44.903 45.100 -0.302 0.000 1.319 139 G HN 0.621 nan 8.290 nan 0.000 0.555 140 H N -1.685 117.407 119.070 0.037 0.000 2.851 140 H HA 0.225 4.781 4.556 0.000 0.000 0.372 140 H C 1.007 176.365 175.328 0.051 0.000 1.158 140 H CA -0.684 55.400 56.048 0.061 0.000 1.159 140 H CB 1.705 31.535 29.762 0.114 0.000 1.757 140 H HN 0.262 nan 8.280 nan 0.000 0.546 141 E N 0.767 120.981 120.200 0.022 0.000 2.204 141 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 141 E C 1.394 177.731 176.600 -0.438 0.000 0.990 141 E CA 1.489 57.663 56.400 -0.376 0.000 0.821 141 E CB 0.052 29.439 29.700 -0.523 0.000 0.750 141 E HN 0.547 nan 8.360 nan 0.000 0.477 142 S N 0.596 116.321 115.700 0.042 0.000 2.387 142 S HA -0.244 4.226 4.470 -0.000 0.000 0.230 142 S C 1.846 176.759 174.600 0.522 0.000 1.035 142 S CA 1.091 59.471 58.200 0.301 0.000 1.014 142 S CB -0.778 62.642 63.200 0.367 0.000 0.836 142 S HN 0.425 nan 8.310 nan 0.000 0.466 143 F N 2.264 122.435 119.950 0.369 0.000 2.163 143 F HA 0.190 4.717 4.527 -0.000 0.000 0.297 143 F C 2.024 178.141 175.800 0.529 0.000 1.094 143 F CA 0.915 59.080 58.000 0.274 0.000 1.290 143 F CB -0.306 38.759 39.000 0.109 0.000 1.017 143 F HN 0.116 nan 8.300 nan 0.000 0.483 144 L N -1.021 120.477 121.223 0.458 0.000 2.081 144 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 144 L C 1.878 179.096 176.870 0.580 0.000 1.080 144 L CA 1.102 56.210 54.840 0.446 0.000 0.754 144 L CB -0.745 41.331 42.059 0.029 0.000 0.893 144 L HN 0.102 nan 8.230 nan 0.000 0.433 145 F N -2.127 118.009 119.950 0.310 0.000 2.765 145 F HA 0.105 4.632 4.527 -0.000 0.000 0.302 145 F C 0.952 176.758 175.800 0.010 0.000 1.111 145 F CA -1.597 56.490 58.000 0.144 0.000 1.359 145 F CB -1.362 37.714 39.000 0.126 0.000 1.097 145 F HN -0.067 nan 8.300 nan 0.000 0.577 146 Y N 2.470 122.778 120.300 0.013 0.000 2.810 146 Y HA -0.013 4.537 4.550 -0.000 0.000 0.332 146 Y C 1.090 176.711 175.900 -0.466 0.000 1.243 146 Y CA 0.481 58.437 58.100 -0.240 0.000 1.537 146 Y CB 0.483 38.668 38.460 -0.459 0.000 1.265 146 Y HN 0.047 nan 8.280 nan 0.000 0.572 147 K N 3.406 123.137 120.400 -1.115 0.000 2.485 147 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 147 K C -0.626 175.412 176.600 -0.937 0.000 1.344 147 K CA 0.558 56.366 56.287 -0.798 0.000 0.948 147 K CB 0.701 32.958 32.500 -0.405 0.000 1.454 147 K HN 0.817 nan 8.250 nan 0.000 0.502 148 E N -1.263 118.309 120.200 -1.046 0.000 2.439 148 E HA 0.544 4.894 4.350 -0.000 0.000 0.279 148 E C -0.490 175.915 176.600 -0.325 0.000 1.077 148 E CA -0.929 55.112 56.400 -0.598 0.000 0.849 148 E CB 1.368 30.898 29.700 -0.284 0.000 1.408 148 E HN 0.084 nan 8.360 nan 0.000 0.457 149 G N -0.126 108.644 108.800 -0.050 0.000 2.655 149 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.680 149 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.680 149 G C -0.838 174.183 174.900 0.202 0.000 1.302 149 G CA -0.501 44.629 45.100 0.051 0.000 0.872 149 G HN 0.620 nan 8.290 nan 0.000 0.540 150 I N 0.922 121.577 120.570 0.142 0.000 2.337 150 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 150 I C 0.351 176.653 176.117 0.309 0.000 1.046 150 I CA -0.514 60.901 61.300 0.192 0.000 1.324 150 I CB 0.952 39.030 38.000 0.130 0.000 1.409 150 I HN 0.521 nan 8.210 nan 0.000 0.494 151 Y N 8.202 128.654 120.300 0.253 0.000 2.496 151 Y HA 0.243 4.794 4.550 0.000 0.000 0.334 151 Y C -1.055 175.063 175.900 0.362 0.000 1.080 151 Y CA -0.034 58.238 58.100 0.286 0.000 1.355 151 Y CB 0.306 38.847 38.460 0.136 0.000 1.193 151 Y HN 0.423 nan 8.280 nan 0.000 0.523 152 F N 6.249 125.966 119.950 -0.389 0.000 2.573 152 F HA 0.390 4.917 4.527 0.000 0.000 0.316 152 F C -1.569 173.993 175.800 -0.396 0.000 1.148 152 F CA -0.758 57.038 58.000 -0.339 0.000 0.940 152 F CB 1.356 40.174 39.000 -0.303 0.000 1.214 152 F HN 0.470 nan 8.300 nan 0.000 0.448 153 E N 8.478 128.313 120.200 -0.610 0.000 2.235 153 E HA 0.451 4.801 4.350 -0.000 0.000 0.252 153 E C -2.370 173.970 176.600 -0.432 0.000 0.886 153 E CA -2.732 53.397 56.400 -0.451 0.000 0.767 153 E CB 1.626 31.091 29.700 -0.390 0.000 1.205 153 E HN 0.256 nan 8.360 nan 0.000 0.421 154 P HA -0.069 nan 4.420 nan 0.000 0.222 154 P C 0.267 177.503 177.300 -0.106 0.000 1.147 154 P CA 0.769 63.834 63.100 -0.058 0.000 0.790 154 P CB 0.469 32.245 31.700 0.127 0.000 0.780 155 D N -1.399 118.878 120.400 -0.206 0.000 2.349 155 D HA 0.000 4.640 4.640 -0.000 0.000 0.224 155 D C 0.187 176.300 176.300 -0.312 0.000 1.029 155 D CA -0.067 53.809 54.000 -0.206 0.000 0.879 155 D CB -0.585 40.120 40.800 -0.158 0.000 0.906 155 D HN 0.045 nan 8.370 nan 0.000 0.528 156 c N 0.324 118.660 118.600 -0.440 0.000 2.679 156 c HA 0.276 4.846 4.570 -0.000 0.000 0.417 156 c C 0.760 174.764 174.090 -0.142 0.000 1.302 156 c CA -0.249 55.886 56.329 -0.323 0.000 1.973 156 c CB -0.051 42.108 42.510 -0.586 0.000 2.715 156 c HN 0.230 nan 8.230 nan 0.000 0.628 157 S N 2.139 117.813 115.700 -0.043 0.000 2.525 157 S HA 0.287 4.757 4.470 -0.000 0.000 0.290 157 S C 0.704 175.268 174.600 -0.061 0.000 1.152 157 S CA -0.451 57.730 58.200 -0.033 0.000 1.072 157 S CB 1.356 64.557 63.200 0.001 0.000 1.027 157 S HN 0.799 nan 8.310 nan 0.000 0.500 158 S N 3.184 118.863 115.700 -0.036 0.000 2.558 158 S HA 0.155 4.625 4.470 -0.000 0.000 0.217 158 S C 1.068 175.655 174.600 -0.021 0.000 0.975 158 S CA 0.139 58.325 58.200 -0.024 0.000 0.912 158 S CB -0.038 63.169 63.200 0.012 0.000 0.776 158 S HN 0.823 nan 8.310 nan 0.000 0.526 159 E N 0.224 120.411 120.200 -0.022 0.000 2.441 159 E HA 0.077 4.427 4.350 -0.000 0.000 0.212 159 E C -0.769 175.813 176.600 -0.030 0.000 0.840 159 E CA 0.145 56.532 56.400 -0.021 0.000 1.143 159 E CB 0.539 30.233 29.700 -0.010 0.000 1.153 159 E HN 0.203 nan 8.360 nan 0.000 0.539 160 D N 1.436 121.816 120.400 -0.032 0.000 2.479 160 D HA 0.232 4.872 4.640 -0.000 0.000 0.247 160 D C -0.567 175.702 176.300 -0.052 0.000 1.119 160 D CA -0.085 53.891 54.000 -0.039 0.000 0.922 160 D CB 0.785 41.567 40.800 -0.031 0.000 1.014 160 D HN -0.041 nan 8.370 nan 0.000 0.510 161 M N 1.335 120.898 119.600 -0.062 0.000 2.409 161 M HA 0.228 4.708 4.480 -0.000 0.000 0.329 161 M C 0.677 176.938 176.300 -0.066 0.000 1.180 161 M CA -0.372 54.883 55.300 -0.075 0.000 1.053 161 M CB 1.276 33.825 32.600 -0.085 0.000 1.586 161 M HN 0.059 nan 8.290 nan 0.000 0.461 162 D N -1.191 119.174 120.400 -0.059 0.000 2.563 162 D HA 0.146 4.786 4.640 -0.000 0.000 0.256 162 D C -0.690 175.640 176.300 0.051 0.000 1.400 162 D CA -0.081 53.902 54.000 -0.027 0.000 0.800 162 D CB -0.089 40.681 40.800 -0.051 0.000 1.145 162 D HN 0.530 nan 8.370 nan 0.000 0.501 163 H N -0.378 118.617 119.070 -0.124 0.000 3.029 163 H HA 0.644 5.200 4.556 -0.000 0.000 0.358 163 H C -0.896 174.348 175.328 -0.140 0.000 1.129 163 H CA -0.541 55.427 56.048 -0.132 0.000 1.230 163 H CB 2.110 31.726 29.762 -0.245 0.000 1.827 163 H HN 0.055 nan 8.280 nan 0.000 0.530 164 G N 2.950 111.539 108.800 -0.352 0.000 2.368 164 G HA2 0.578 4.538 3.960 -0.000 0.000 0.320 164 G HA3 0.578 4.538 3.960 -0.000 0.000 0.320 164 G C -0.696 173.881 174.900 -0.539 0.000 1.158 164 G CA -0.007 44.896 45.100 -0.328 0.000 0.912 164 G HN 0.680 nan 8.290 nan 0.000 0.456 165 V N 0.271 119.947 119.914 -0.397 0.000 3.087 165 V HA 0.871 4.991 4.120 -0.000 0.000 0.311 165 V C -1.162 174.833 176.094 -0.164 0.000 1.333 165 V CA -1.329 60.762 62.300 -0.349 0.000 1.054 165 V CB 1.656 33.260 31.823 -0.365 0.000 1.123 165 V HN 0.739 nan 8.190 nan 0.000 0.473 166 L N 0.485 121.647 121.223 -0.101 0.000 2.439 166 L HA 0.738 5.078 4.340 -0.000 0.000 0.270 166 L C -0.841 176.066 176.870 0.062 0.000 0.972 166 L CA -0.291 54.544 54.840 -0.007 0.000 0.836 166 L CB 1.801 43.870 42.059 0.017 0.000 1.255 166 L HN 0.616 nan 8.230 nan 0.000 0.404 167 V N 5.902 125.861 119.914 0.076 0.000 2.427 167 V HA 0.174 4.294 4.120 -0.000 0.000 0.268 167 V C 0.910 177.153 176.094 0.248 0.000 1.046 167 V CA 0.306 62.703 62.300 0.163 0.000 0.970 167 V CB 1.254 33.121 31.823 0.073 0.000 1.001 167 V HN 0.684 nan 8.190 nan 0.000 0.476 168 V N 2.231 122.338 119.914 0.322 0.000 3.528 168 V HA 0.833 4.953 4.120 -0.000 0.000 0.294 168 V C 0.593 176.895 176.094 0.348 0.000 1.404 168 V CA 0.763 63.285 62.300 0.369 0.000 1.065 168 V CB -0.078 31.957 31.823 0.353 0.000 0.904 168 V HN 1.018 nan 8.190 nan 0.000 0.435 169 G N 0.002 108.986 108.800 0.308 0.000 2.323 169 G HA2 0.513 4.473 3.960 -0.000 0.000 0.291 169 G HA3 0.513 4.473 3.960 -0.000 0.000 0.291 169 G C -1.549 173.480 174.900 0.216 0.000 1.278 169 G CA -0.035 45.106 45.100 0.070 0.000 0.860 169 G HN 1.250 nan 8.290 nan 0.000 0.504 170 Y N -2.497 117.790 120.300 -0.022 0.000 2.702 170 Y HA 0.853 5.403 4.550 -0.000 0.000 0.336 170 Y C 0.130 175.749 175.900 -0.468 0.000 1.203 170 Y CA -0.591 57.365 58.100 -0.241 0.000 1.072 170 Y CB 0.977 39.254 38.460 -0.305 0.000 1.327 170 Y HN 1.880 nan 8.280 nan 0.000 0.456 171 G N 0.317 108.711 108.800 -0.677 0.000 2.570 171 G HA2 0.622 4.582 3.960 -0.000 0.000 0.310 171 G HA3 0.622 4.582 3.960 -0.000 0.000 0.310 171 G C -2.010 172.607 174.900 -0.471 0.000 1.266 171 G CA -0.375 44.356 45.100 -0.614 0.000 0.825 171 G HN 1.168 nan 8.290 nan 0.000 0.483 180 N N 0.807 119.519 118.700 0.019 0.000 2.714 180 N HA -0.255 4.485 4.740 -0.000 0.000 0.252 180 N C -0.822 174.775 175.510 0.145 0.000 1.014 180 N CA 0.845 53.932 53.050 0.062 0.000 0.735 180 N CB -0.454 38.065 38.487 0.054 0.000 0.924 180 N HN 0.538 nan 8.380 nan 0.000 0.540 181 K N 0.618 121.070 120.400 0.086 0.000 2.168 181 K HA 0.352 4.672 4.320 -0.000 0.000 0.258 181 K C -0.111 176.539 176.600 0.083 0.000 1.010 181 K CA -0.089 56.226 56.287 0.046 0.000 0.929 181 K CB 0.463 32.900 32.500 -0.106 0.000 0.998 181 K HN 0.296 nan 8.250 nan 0.000 0.479 182 Y N -2.436 117.815 120.300 -0.082 0.000 2.588 182 Y HA 0.496 5.046 4.550 -0.000 0.000 0.343 182 Y C -1.608 174.219 175.900 -0.121 0.000 1.065 182 Y CA -1.614 56.455 58.100 -0.053 0.000 1.038 182 Y CB 0.708 39.217 38.460 0.082 0.000 1.297 182 Y HN 0.486 nan 8.280 nan 0.000 0.467 183 W N 3.379 124.888 121.300 0.348 0.000 2.390 183 W HA 0.584 5.244 4.660 -0.000 0.000 0.312 183 W C -0.725 176.025 176.519 0.385 0.000 1.123 183 W CA -0.860 56.663 57.345 0.297 0.000 1.202 183 W CB 1.644 31.248 29.460 0.240 0.000 1.251 183 W HN 0.513 nan 8.180 nan 0.000 0.511 184 L N 5.002 126.578 121.223 0.588 0.000 2.260 184 L HA 0.556 4.896 4.340 -0.000 0.000 0.289 184 L C -0.911 176.224 176.870 0.441 0.000 1.057 184 L CA -0.497 54.631 54.840 0.479 0.000 0.811 184 L CB 0.361 42.627 42.059 0.344 0.000 1.184 184 L HN 0.189 nan 8.230 nan 0.000 0.429 185 V N 5.636 125.802 119.914 0.420 0.000 2.444 185 V HA 0.292 4.412 4.120 -0.000 0.000 0.294 185 V C -0.069 176.158 176.094 0.221 0.000 1.022 185 V CA -0.846 61.632 62.300 0.296 0.000 0.850 185 V CB 1.842 33.792 31.823 0.212 0.000 0.992 185 V HN 0.649 nan 8.190 nan 0.000 0.426 186 K N 4.008 124.433 120.400 0.043 0.000 2.312 186 K HA 0.286 4.606 4.320 -0.000 0.000 0.287 186 K C -0.170 176.235 176.600 -0.324 0.000 1.062 186 K CA -0.276 55.765 56.287 -0.411 0.000 0.934 186 K CB 0.540 32.874 32.500 -0.277 0.000 1.027 186 K HN 0.695 nan 8.250 nan 0.000 0.478 187 N N 0.747 119.213 118.700 -0.389 0.000 2.478 187 N HA 0.187 4.927 4.740 -0.000 0.000 0.275 187 N C -0.722 174.519 175.510 -0.448 0.000 1.221 187 N CA -0.467 52.290 53.050 -0.488 0.000 0.979 187 N CB 1.387 39.406 38.487 -0.779 0.000 1.202 187 N HN 0.527 nan 8.380 nan 0.000 0.564 188 S N -0.228 115.147 115.700 -0.542 0.000 2.499 188 S HA 0.299 4.768 4.470 -0.000 0.000 0.238 188 S C -0.574 173.874 174.600 -0.253 0.000 1.205 188 S CA -0.677 57.242 58.200 -0.470 0.000 1.203 188 S CB -0.526 62.267 63.200 -0.679 0.000 0.954 188 S HN 0.540 nan 8.310 nan 0.000 0.484 189 W N 1.851 122.932 121.300 -0.364 0.000 2.599 189 W HA 0.600 5.260 4.660 -0.000 0.000 0.396 189 W C 1.062 177.504 176.519 -0.128 0.000 0.944 189 W CA -0.493 56.667 57.345 -0.308 0.000 2.042 189 W CB -0.161 28.998 29.460 -0.501 0.000 1.184 189 W HN 0.776 nan 8.180 nan 0.000 0.604 190 G N 0.976 109.820 108.800 0.074 0.000 2.796 190 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.571 190 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.571 190 G C 0.617 175.610 174.900 0.156 0.000 1.370 190 G CA -0.159 44.994 45.100 0.088 0.000 0.856 190 G HN 0.210 nan 8.290 nan 0.000 0.538 191 E N -0.313 119.966 120.200 0.131 0.000 2.358 191 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 191 E C 2.116 178.808 176.600 0.154 0.000 1.010 191 E CA 0.851 57.338 56.400 0.144 0.000 0.856 191 E CB 0.163 29.928 29.700 0.107 0.000 0.795 191 E HN 0.634 nan 8.360 nan 0.000 0.504 192 E N 0.278 120.574 120.200 0.160 0.000 2.107 192 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 192 E C 0.335 177.047 176.600 0.186 0.000 0.982 192 E CA 0.180 56.664 56.400 0.139 0.000 0.809 192 E CB 0.086 29.858 29.700 0.120 0.000 0.756 192 E HN 0.122 nan 8.360 nan 0.000 0.459 193 W N 1.427 122.783 121.300 0.093 0.000 2.181 193 W HA 0.263 4.923 4.660 0.000 0.000 0.335 193 W C 1.087 177.677 176.519 0.117 0.000 1.310 193 W CA 1.478 58.900 57.345 0.130 0.000 1.226 193 W CB 0.264 29.858 29.460 0.223 0.000 1.155 193 W HN 0.426 nan 8.180 nan 0.000 0.565 194 G N 4.470 112.784 108.800 -0.809 0.000 2.627 194 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.312 194 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.312 194 G C -0.094 174.672 174.900 -0.223 0.000 1.299 194 G CA 0.571 45.257 45.100 -0.690 0.000 0.989 194 G HN 0.948 nan 8.290 nan 0.000 0.547 195 M N 2.089 121.683 119.600 -0.010 0.000 2.289 195 M HA 0.482 4.962 4.480 -0.000 0.000 0.354 195 M C 1.210 177.612 176.300 0.170 0.000 1.210 195 M CA 0.935 56.263 55.300 0.047 0.000 1.174 195 M CB -0.410 32.236 32.600 0.077 0.000 1.297 195 M HN 2.369 nan 8.290 nan 0.000 0.423 196 G N 2.709 111.590 108.800 0.135 0.000 2.321 196 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.287 196 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.287 196 G C 0.768 175.842 174.900 0.290 0.000 1.018 196 G CA 0.497 45.714 45.100 0.195 0.000 0.855 196 G HN 1.603 nan 8.290 nan 0.000 0.507 197 G N -2.929 106.044 108.800 0.289 0.000 2.176 197 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 197 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 197 G C 0.273 175.305 174.900 0.220 0.000 0.986 197 G CA 0.649 45.927 45.100 0.296 0.000 0.643 197 G HN 1.171 nan 8.290 nan 0.000 0.522 198 Y N -0.906 119.548 120.300 0.257 0.000 2.496 198 Y HA 0.710 5.260 4.550 -0.000 0.000 0.331 198 Y C 0.421 176.426 175.900 0.175 0.000 1.140 198 Y CA -0.488 57.744 58.100 0.219 0.000 1.166 198 Y CB 2.225 40.768 38.460 0.140 0.000 1.249 198 Y HN 0.339 nan 8.280 nan 0.000 0.479 199 V N 2.584 122.651 119.914 0.255 0.000 2.789 199 V HA 0.502 4.622 4.120 -0.000 0.000 0.311 199 V C -1.504 174.631 176.094 0.068 0.000 1.073 199 V CA -1.149 61.076 62.300 -0.125 0.000 0.921 199 V CB 1.889 33.397 31.823 -0.525 0.000 1.009 199 V HN 0.731 nan 8.190 nan 0.000 0.426 200 K N 7.067 127.498 120.400 0.050 0.000 2.253 200 K HA 0.607 4.927 4.320 -0.000 0.000 0.277 200 K C -0.734 176.014 176.600 0.246 0.000 1.053 200 K CA -0.187 56.196 56.287 0.160 0.000 0.892 200 K CB 1.435 33.845 32.500 -0.150 0.000 1.102 200 K HN 0.644 nan 8.250 nan 0.000 0.469 201 M N 1.962 121.805 119.600 0.404 0.000 2.404 201 M HA 0.344 4.824 4.480 -0.000 0.000 0.338 201 M C -0.026 176.595 176.300 0.535 0.000 1.150 201 M CA -0.911 54.686 55.300 0.495 0.000 1.016 201 M CB 1.943 34.842 32.600 0.499 0.000 1.672 201 M HN 0.646 nan 8.290 nan 0.000 0.448 202 A N 3.072 126.199 122.820 0.512 0.000 2.561 202 A HA 0.074 4.394 4.320 -0.000 0.000 0.251 202 A C -0.162 177.652 177.584 0.383 0.000 1.062 202 A CA 0.501 52.773 52.037 0.393 0.000 0.761 202 A CB -0.174 19.052 19.000 0.376 0.000 0.986 202 A HN 0.796 nan 8.150 nan 0.000 0.510 203 K N 2.370 122.838 120.400 0.113 0.000 2.182 203 K HA 0.383 4.703 4.320 -0.000 0.000 0.262 203 K C -0.704 175.887 176.600 -0.016 0.000 0.957 203 K CA -0.452 55.751 56.287 -0.141 0.000 0.842 203 K CB 0.665 32.648 32.500 -0.861 0.000 1.099 203 K HN 0.681 nan 8.250 nan 0.000 0.438 204 D N 2.493 122.948 120.400 0.092 0.000 2.870 204 D HA -0.158 4.482 4.640 -0.000 0.000 0.228 204 D C -0.781 175.571 176.300 0.086 0.000 1.147 204 D CA 0.863 54.903 54.000 0.066 0.000 0.757 204 D CB -0.578 40.199 40.800 -0.037 0.000 1.091 204 D HN 0.654 nan 8.370 nan 0.000 0.429 205 R N 0.145 120.740 120.500 0.159 0.000 3.194 205 R HA 0.340 4.680 4.340 -0.000 0.000 0.306 205 R C 0.206 176.646 176.300 0.234 0.000 1.347 205 R CA -0.604 55.597 56.100 0.168 0.000 1.540 205 R CB 0.458 30.863 30.300 0.175 0.000 1.352 205 R HN 0.078 nan 8.270 nan 0.000 0.621 206 R N 0.821 121.428 120.500 0.178 0.000 3.423 206 R HA -0.216 4.124 4.340 -0.000 0.000 0.271 206 R C -0.361 176.049 176.300 0.184 0.000 1.093 206 R CA 0.555 56.753 56.100 0.164 0.000 0.730 206 R CB -1.875 28.520 30.300 0.157 0.000 1.190 206 R HN 0.658 nan 8.270 nan 0.000 0.437 207 N N 0.502 119.325 118.700 0.205 0.000 2.696 207 N HA -0.258 4.482 4.740 -0.000 0.000 0.256 207 N C -0.476 175.153 175.510 0.198 0.000 1.031 207 N CA 1.235 54.400 53.050 0.192 0.000 0.730 207 N CB -0.655 37.900 38.487 0.113 0.000 0.894 207 N HN 0.601 nan 8.380 nan 0.000 0.544 208 H N 0.567 119.738 119.070 0.168 0.000 2.964 208 H HA 0.101 4.657 4.556 -0.000 0.000 0.328 208 H C 1.029 176.405 175.328 0.081 0.000 1.030 208 H CA 1.357 57.471 56.048 0.110 0.000 1.445 208 H CB 0.356 30.214 29.762 0.161 0.000 1.449 208 H HN 0.644 nan 8.280 nan 0.000 0.581 209 c N 2.906 121.243 118.600 -0.438 0.000 4.252 209 c HA -0.216 4.354 4.570 -0.000 0.000 0.285 209 c C 1.568 175.584 174.090 -0.123 0.000 1.466 209 c CA 0.982 57.144 56.329 -0.279 0.000 1.946 209 c CB -2.352 40.023 42.510 -0.225 0.000 1.366 209 c HN 1.262 nan 8.230 nan 0.000 0.783 210 G N -0.536 108.223 108.800 -0.067 0.000 2.160 210 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.244 210 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.244 210 G C 0.504 175.365 174.900 -0.066 0.000 1.022 210 G CA 0.425 45.496 45.100 -0.049 0.000 0.741 210 G HN 0.939 nan 8.290 nan 0.000 0.508 211 I N -0.382 120.149 120.570 -0.065 0.000 2.454 211 I HA 0.063 4.233 4.170 -0.000 0.000 0.254 211 I C 2.378 178.371 176.117 -0.207 0.000 1.156 211 I CA 2.006 63.211 61.300 -0.158 0.000 1.433 211 I CB 0.029 37.904 38.000 -0.210 0.000 1.082 211 I HN 0.420 nan 8.210 nan 0.000 0.432 212 A N -1.338 121.410 122.820 -0.119 0.000 2.348 212 A HA 0.156 4.476 4.320 -0.000 0.000 0.224 212 A C 2.018 179.573 177.584 -0.048 0.000 1.227 212 A CA 0.241 52.221 52.037 -0.095 0.000 0.885 212 A CB -0.104 18.881 19.000 -0.024 0.000 0.933 212 A HN 0.341 nan 8.150 nan 0.000 0.506 213 S N -0.086 115.584 115.700 -0.049 0.000 2.436 213 S HA 0.269 4.739 4.470 -0.000 0.000 0.228 213 S C 1.042 175.617 174.600 -0.041 0.000 1.014 213 S CA 0.925 59.105 58.200 -0.034 0.000 0.950 213 S CB 0.144 63.324 63.200 -0.035 0.000 0.784 213 S HN 0.891 nan 8.310 nan 0.000 0.504 214 A N 0.866 123.651 122.820 -0.057 0.000 3.453 214 A HA 0.733 5.053 4.320 -0.000 0.000 0.262 214 A C -0.188 177.366 177.584 -0.051 0.000 1.026 214 A CA -0.437 51.566 52.037 -0.057 0.000 0.938 214 A CB 0.104 19.054 19.000 -0.082 0.000 1.246 214 A HN 0.309 nan 8.150 nan 0.000 0.546 215 A N 0.960 123.765 122.820 -0.026 0.000 2.306 215 A HA 0.921 5.241 4.320 -0.000 0.000 0.314 215 A C 0.370 177.997 177.584 0.073 0.000 1.164 215 A CA 0.264 52.303 52.037 0.003 0.000 0.822 215 A CB 0.612 19.600 19.000 -0.020 0.000 1.130 215 A HN 1.931 nan 8.150 nan 0.000 0.496 216 S N 0.189 115.972 115.700 0.138 0.000 2.615 216 S HA 0.770 5.240 4.470 -0.000 0.000 0.268 216 S C -1.091 173.684 174.600 0.291 0.000 1.146 216 S CA -0.521 57.789 58.200 0.183 0.000 0.818 216 S CB 0.816 64.126 63.200 0.184 0.000 1.111 216 S HN 1.879 nan 8.310 nan 0.000 0.465 217 Y N -1.961 118.380 120.300 0.067 0.000 2.581 217 Y HA 0.875 5.425 4.550 -0.000 0.000 0.337 217 Y C -3.394 172.234 175.900 -0.454 0.000 1.108 217 Y CA -2.508 55.486 58.100 -0.177 0.000 1.033 217 Y CB 0.990 39.389 38.460 -0.102 0.000 1.318 217 Y HN 0.579 nan 8.280 nan 0.000 0.459 218 P HA 0.200 nan 4.420 nan 0.000 0.278 218 P C -0.630 176.564 177.300 -0.177 0.000 1.238 218 P CA -0.106 62.580 63.100 -0.690 0.000 0.794 218 P CB 1.528 32.738 31.700 -0.818 0.000 0.955 219 T N 2.058 116.541 114.554 -0.120 0.000 2.780 219 T HA 0.331 4.681 4.350 -0.000 0.000 0.294 219 T C 0.478 175.165 174.700 -0.021 0.000 0.949 219 T CA -0.131 61.950 62.100 -0.031 0.000 1.074 219 T CB 0.332 69.166 68.868 -0.055 0.000 0.910 219 T HN 0.091 nan 8.240 nan 0.000 0.501 220 V N 0.000 119.913 119.914 -0.001 0.000 2.409 220 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 220 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 220 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556