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 1cs8_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSMWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDA GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESTESDNN 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 0.084 0.000 1.274 1 A CA 0.000 52.087 52.037 0.083 0.000 0.836 1 A CB 0.000 19.065 19.000 0.109 0.000 0.831 2 P HA 0.235 nan 4.420 nan 0.000 0.271 2 P C -0.965 176.401 177.300 0.110 0.000 1.233 2 P CA -0.009 63.122 63.100 0.052 0.000 0.789 2 P CB 1.049 32.737 31.700 -0.022 0.000 0.951 3 R N 1.525 122.055 120.500 0.050 0.000 2.148 3 R HA -0.116 nan 4.340 nan 0.000 0.227 3 R C -0.660 175.725 176.300 0.143 0.000 1.103 3 R CA 1.151 57.291 56.100 0.068 0.000 0.983 3 R CB 0.571 30.863 30.300 -0.012 0.000 0.874 3 R HN 0.277 8.555 8.270 0.013 0.000 0.451 4 S N -2.162 113.511 115.700 -0.045 0.000 2.556 4 S HA 0.161 nan 4.470 nan 0.000 0.271 4 S C -1.938 172.297 174.600 -0.608 0.000 1.135 4 S CA -0.994 57.012 58.200 -0.323 0.000 0.858 4 S CB 3.668 66.775 63.200 -0.155 0.000 1.114 4 S HN -0.545 7.699 8.310 -0.071 0.023 0.468 5 V N 2.544 121.913 119.914 -0.909 0.000 2.851 5 V HA 0.125 nan 4.120 nan 0.000 0.307 5 V C -2.339 173.366 176.094 -0.647 0.000 1.129 5 V CA -0.168 61.629 62.300 -0.838 0.000 0.932 5 V CB 3.812 35.036 31.823 -0.998 0.000 1.024 5 V HN 0.771 8.373 8.190 -0.981 0.000 0.426 6 D N 3.444 123.494 120.400 -0.584 0.000 2.336 6 D HA 0.248 nan 4.640 nan 0.000 0.248 6 D C 1.032 177.123 176.300 -0.349 0.000 1.326 6 D CA -1.093 52.697 54.000 -0.351 0.000 0.973 6 D CB 0.757 41.429 40.800 -0.213 0.000 1.255 6 D HN 0.112 8.090 8.370 -0.654 0.000 0.558 7 W N 6.648 127.869 121.300 -0.132 0.000 2.525 7 W HA -0.281 nan 4.660 nan 0.000 0.259 7 W C 0.558 177.033 176.519 -0.073 0.000 1.253 7 W CA 2.294 59.528 57.345 -0.185 0.000 1.262 7 W CB -0.043 29.253 29.460 -0.273 0.000 1.122 7 W HN 0.960 9.068 8.180 -0.121 0.000 0.607 8 R N -3.821 116.757 120.500 0.130 0.000 2.081 8 R HA -0.341 nan 4.340 nan 0.000 0.235 8 R C 1.972 178.298 176.300 0.043 0.000 1.131 8 R CA 3.023 59.170 56.100 0.078 0.000 0.960 8 R CB -0.212 30.079 30.300 -0.014 0.000 0.856 8 R HN -0.186 8.301 8.270 0.082 -0.167 0.436 9 E N -1.075 119.129 120.200 0.007 0.000 2.482 9 E HA -0.090 nan 4.350 nan 0.000 0.196 9 E C 1.135 177.770 176.600 0.058 0.000 1.047 9 E CA 1.732 58.134 56.400 0.004 0.000 0.869 9 E CB -0.637 29.039 29.700 -0.040 0.000 0.836 9 E HN -0.286 8.057 8.360 -0.028 0.000 0.520 10 K N -0.357 120.127 120.400 0.140 0.000 2.374 10 K HA 0.034 nan 4.320 nan 0.000 0.196 10 K C 0.445 177.221 176.600 0.294 0.000 1.023 10 K CA -1.372 55.089 56.287 0.290 0.000 1.103 10 K CB -0.121 32.660 32.500 0.467 0.000 0.848 10 K HN -0.468 7.688 8.250 0.148 0.183 0.528 11 G N -0.186 108.643 108.800 0.049 0.000 2.141 11 G HA2 -0.269 nan 3.960 nan 0.000 0.242 11 G HA3 -0.269 nan 3.960 nan 0.000 0.242 11 G C 0.394 174.744 174.900 -0.917 0.000 0.982 11 G CA 1.002 45.880 45.100 -0.369 0.000 0.662 11 G HN -0.108 8.165 8.290 0.074 0.061 0.527 12 Y N 0.393 120.361 120.300 -0.554 0.000 2.523 12 Y HA -0.102 nan 4.550 nan 0.000 0.279 12 Y C -0.649 175.143 175.900 -0.180 0.000 1.139 12 Y CA 0.395 58.253 58.100 -0.404 0.000 1.296 12 Y CB 0.473 38.886 38.460 -0.079 0.000 1.045 12 Y HN -0.457 7.967 8.280 0.239 0.000 0.538 13 V N -0.059 119.875 119.914 0.032 0.000 2.540 13 V HA 0.167 nan 4.120 nan 0.000 0.302 13 V C -0.161 175.963 176.094 0.051 0.000 1.035 13 V CA -1.425 60.925 62.300 0.083 0.000 0.873 13 V CB 2.159 34.088 31.823 0.176 0.000 0.992 13 V HN -0.743 7.391 8.190 -0.009 0.051 0.428 14 T N 3.818 118.406 114.554 0.057 0.000 2.816 14 T HA 0.360 nan 4.350 nan 0.000 0.282 14 T C -0.780 173.969 174.700 0.082 0.000 0.993 14 T CA -2.047 60.084 62.100 0.053 0.000 0.994 14 T CB -0.618 68.277 68.868 0.045 0.000 1.025 14 T HN 0.039 8.318 8.240 0.065 0.000 0.529 15 P HA -0.100 nan 4.420 nan 0.000 0.269 15 P C -1.002 176.342 177.300 0.073 0.000 1.217 15 P CA -0.260 62.894 63.100 0.089 0.000 0.783 15 P CB 0.316 32.057 31.700 0.069 0.000 0.898 16 V N 3.105 123.062 119.914 0.071 0.000 2.673 16 V HA -0.144 nan 4.120 nan 0.000 0.303 16 V C -0.130 175.957 176.094 -0.011 0.000 1.046 16 V CA 0.579 62.876 62.300 -0.006 0.000 1.126 16 V CB -0.477 31.337 31.823 -0.015 0.000 0.934 16 V HN 0.138 8.396 8.190 0.113 0.000 0.487 17 K N 6.698 127.062 120.400 -0.059 0.000 2.288 17 K HA 0.227 nan 4.320 nan 0.000 0.234 17 K C -1.345 175.121 176.600 -0.224 0.000 1.037 17 K CA -1.568 54.676 56.287 -0.072 0.000 0.914 17 K CB 1.532 34.068 32.500 0.060 0.000 1.197 17 K HN -0.152 8.039 8.250 -0.097 0.000 0.471 18 N N 0.602 119.141 118.700 -0.268 0.000 2.519 18 N HA 0.160 nan 4.740 nan 0.000 0.286 18 N C -0.192 175.070 175.510 -0.413 0.000 1.079 18 N CA -0.489 52.394 53.050 -0.278 0.000 0.878 18 N CB 1.124 39.568 38.487 -0.070 0.000 1.375 18 N HN 0.252 8.532 8.380 -0.167 0.000 0.514 19 Q N 2.869 122.290 119.800 -0.631 0.000 2.437 19 Q HA -0.097 nan 4.340 nan 0.000 0.210 19 Q C 0.723 176.783 176.000 0.101 0.000 0.972 19 Q CA 1.032 56.569 55.803 -0.444 0.000 0.903 19 Q CB 0.561 29.038 28.738 -0.434 0.000 0.967 19 Q HN 0.518 8.444 8.270 -0.574 0.000 0.486 20 G N -0.402 108.412 108.800 0.024 0.000 2.601 20 G HA2 -0.482 nan 3.960 nan 0.000 0.252 20 G HA3 -0.482 nan 3.960 nan 0.000 0.252 20 G C -0.971 173.921 174.900 -0.014 0.000 1.294 20 G CA -0.186 44.938 45.100 0.040 0.000 0.912 20 G HN -0.487 8.023 8.290 -0.060 -0.256 0.574 21 Q N 2.633 122.423 119.800 -0.016 0.000 3.027 21 Q HA 0.098 nan 4.340 nan 0.000 0.260 21 Q C -1.358 174.642 176.000 -0.000 0.000 1.379 21 Q CA -0.358 55.421 55.803 -0.040 0.000 1.038 21 Q CB -1.729 26.983 28.738 -0.044 0.000 1.578 21 Q HN 0.036 8.304 8.270 -0.004 0.000 0.571 22 c N -1.120 117.498 118.600 0.031 0.000 3.090 22 c HA 0.202 nan 4.570 nan 0.000 0.347 22 c C -0.033 174.118 174.090 0.102 0.000 1.147 22 c CA -0.568 55.808 56.329 0.079 0.000 1.305 22 c CB 2.771 45.359 42.510 0.129 0.000 1.692 22 c HN -0.181 8.015 8.230 0.016 0.044 0.506 23 G N 5.012 113.887 108.800 0.125 0.000 3.455 23 G HA2 0.213 nan 3.960 nan 0.000 0.250 23 G HA3 0.213 nan 3.960 nan 0.000 0.250 23 G C -1.052 173.994 174.900 0.244 0.000 1.071 23 G CA 0.221 45.424 45.100 0.171 0.000 1.812 23 G HN 0.303 8.664 8.290 0.118 0.000 0.643 24 S N -0.020 115.749 115.700 0.115 0.000 2.499 24 S HA -0.038 nan 4.470 nan 0.000 0.225 24 S C 1.326 175.717 174.600 -0.348 0.000 1.050 24 S CA 0.886 58.947 58.200 -0.231 0.000 0.928 24 S CB 0.918 64.082 63.200 -0.060 0.000 0.803 24 S HN -0.419 7.893 8.310 0.138 0.081 0.506 25 M N 0.749 120.348 119.600 -0.001 0.000 2.872 25 M HA -0.348 nan 4.480 nan 0.000 0.201 25 M C -1.038 175.261 176.300 -0.001 0.000 0.829 25 M CA 1.280 56.579 55.300 -0.001 0.000 1.236 25 M CB -2.738 29.861 32.600 -0.001 0.000 1.253 25 M HN 0.186 8.475 8.290 -0.001 0.000 0.554 26 W N -8.172 113.127 121.300 -0.003 0.000 0.377 26 W HA -0.344 nan 4.660 nan 0.000 0.217 26 W C -1.002 175.436 176.519 -0.136 0.000 0.925 26 W CA 0.981 58.261 57.345 -0.107 0.000 0.330 26 W CB -3.017 26.366 29.460 -0.128 0.000 1.920 26 W HN 0.186 8.323 8.180 -0.038 0.021 0.983 27 A N 1.312 123.527 122.820 -1.009 0.000 1.897 27 A HA -0.169 nan 4.320 nan 0.000 0.215 27 A C 1.038 178.268 177.584 -0.590 0.000 1.181 27 A CA 3.027 54.500 52.037 -0.940 0.000 0.620 27 A CB -0.652 17.509 19.000 -1.398 0.000 0.821 27 A HN 0.086 7.115 8.150 -1.685 0.111 0.443 28 F N -2.612 117.077 119.950 -0.435 0.000 2.146 28 F HA -0.240 nan 4.527 nan 0.000 0.298 28 F C 1.916 177.589 175.800 -0.211 0.000 1.096 28 F CA 3.705 61.520 58.000 -0.308 0.000 1.275 28 F CB -0.499 38.309 39.000 -0.320 0.000 1.008 28 F HN -0.326 7.830 8.300 -0.240 0.000 0.480 29 S N -0.301 115.371 115.700 -0.048 0.000 2.368 29 S HA -0.365 nan 4.470 nan 0.000 0.225 29 S C 1.570 176.171 174.600 0.003 0.000 1.030 29 S CA 3.209 61.377 58.200 -0.053 0.000 0.999 29 S CB -0.611 62.530 63.200 -0.099 0.000 0.844 29 S HN -0.181 8.090 8.310 -0.065 0.000 0.459 30 A N -0.610 122.177 122.820 -0.054 0.000 1.877 30 A HA -0.278 nan 4.320 nan 0.000 0.216 30 A C 1.779 179.461 177.584 0.164 0.000 1.186 30 A CA 3.210 55.264 52.037 0.028 0.000 0.620 30 A CB -0.809 18.079 19.000 -0.186 0.000 0.822 30 A HN -0.381 7.697 8.150 -0.119 0.000 0.443 31 T N -3.182 111.371 114.554 -0.002 0.000 2.788 31 T HA -0.267 nan 4.350 nan 0.000 0.268 31 T C 2.212 176.939 174.700 0.045 0.000 1.044 31 T CA 4.104 66.205 62.100 0.001 0.000 1.139 31 T CB -0.517 68.272 68.868 -0.130 0.000 0.867 31 T HN 0.089 8.258 8.240 -0.118 0.000 0.454 32 G N 1.733 110.559 108.800 0.043 0.000 2.418 32 G HA2 -0.336 nan 3.960 nan 0.000 0.217 32 G HA3 -0.336 nan 3.960 nan 0.000 0.217 32 G C 1.758 176.714 174.900 0.093 0.000 1.158 32 G CA 1.480 46.618 45.100 0.062 0.000 0.771 32 G HN -0.082 8.210 8.290 0.017 0.008 0.545 33 A N 2.483 125.386 122.820 0.138 0.000 1.898 33 A HA -0.140 nan 4.320 nan 0.000 0.216 33 A C 2.251 179.896 177.584 0.101 0.000 1.181 33 A CA 2.334 54.456 52.037 0.142 0.000 0.620 33 A CB -0.392 18.754 19.000 0.243 0.000 0.819 33 A HN -0.293 7.955 8.150 0.163 0.000 0.442 34 L N -0.515 120.788 121.223 0.133 0.000 2.093 34 L HA -0.296 nan 4.340 nan 0.000 0.208 34 L C 1.633 178.544 176.870 0.068 0.000 1.085 34 L CA 2.631 57.523 54.840 0.087 0.000 0.755 34 L CB -0.220 41.918 42.059 0.131 0.000 0.904 34 L HN -0.080 8.272 8.230 0.204 0.000 0.435 35 E N -2.113 118.131 120.200 0.073 0.000 2.085 35 E HA -0.328 nan 4.350 nan 0.000 0.194 35 E C 2.875 179.518 176.600 0.073 0.000 0.994 35 E CA 2.818 59.258 56.400 0.067 0.000 0.801 35 E CB -0.513 29.221 29.700 0.058 0.000 0.743 35 E HN 0.356 8.764 8.360 0.080 0.000 0.453 36 G N -2.028 106.821 108.800 0.082 0.000 2.402 36 G HA2 -0.232 nan 3.960 nan 0.000 0.216 36 G HA3 -0.232 nan 3.960 nan 0.000 0.216 36 G C 0.792 175.728 174.900 0.060 0.000 1.162 36 G CA 1.707 46.878 45.100 0.118 0.000 0.777 36 G HN -0.084 8.254 8.290 0.081 0.000 0.539 37 Q N 1.059 120.877 119.800 0.030 0.000 2.172 37 Q HA -0.059 nan 4.340 nan 0.000 0.200 37 Q C 2.650 178.637 176.000 -0.023 0.000 0.964 37 Q CA 2.227 58.029 55.803 -0.002 0.000 0.855 37 Q CB -0.494 28.251 28.738 0.011 0.000 0.918 37 Q HN -0.581 7.712 8.270 0.039 0.000 0.444 38 M N -1.536 118.065 119.600 0.001 0.000 2.175 38 M HA -0.190 nan 4.480 nan 0.000 0.264 38 M C 2.146 178.415 176.300 -0.051 0.000 1.063 38 M CA 1.589 56.884 55.300 -0.010 0.000 1.119 38 M CB -1.264 31.352 32.600 0.026 0.000 1.377 38 M HN 0.299 8.604 8.290 0.025 0.000 0.415 39 F N 0.937 120.773 119.950 -0.190 0.000 2.146 39 F HA -0.338 nan 4.527 nan 0.000 0.298 39 F C 1.697 177.264 175.800 -0.388 0.000 1.096 39 F CA 3.751 61.570 58.000 -0.301 0.000 1.275 39 F CB -0.026 38.718 39.000 -0.426 0.000 1.008 39 F HN -0.296 8.052 8.300 0.080 0.000 0.480 40 R N -0.639 119.617 120.500 -0.406 0.000 2.091 40 R HA -0.354 nan 4.340 nan 0.000 0.238 40 R C 2.724 178.865 176.300 -0.265 0.000 1.136 40 R CA 3.204 59.103 56.100 -0.334 0.000 0.959 40 R CB -0.257 29.986 30.300 -0.096 0.000 0.856 40 R HN 0.022 8.149 8.270 -0.239 0.000 0.437 41 K N -1.808 118.474 120.400 -0.197 0.000 2.062 41 K HA -0.134 nan 4.320 nan 0.000 0.205 41 K C 1.824 178.322 176.600 -0.169 0.000 1.051 41 K CA 2.662 58.864 56.287 -0.141 0.000 0.941 41 K CB 0.412 32.862 32.500 -0.084 0.000 0.719 41 K HN -0.279 7.863 8.250 -0.169 0.006 0.440 42 T N -8.942 105.481 114.554 -0.218 0.000 2.971 42 T HA 0.178 nan 4.350 nan 0.000 0.252 42 T C 1.275 175.803 174.700 -0.286 0.000 1.022 42 T CA -0.215 61.767 62.100 -0.195 0.000 0.980 42 T CB 1.195 69.994 68.868 -0.116 0.000 1.044 42 T HN -0.170 7.923 8.240 -0.244 0.000 0.501 43 G N 3.296 111.757 108.800 -0.566 0.000 2.159 43 G HA2 -0.414 nan 3.960 nan 0.000 0.256 43 G HA3 -0.414 nan 3.960 nan 0.000 0.256 43 G C -1.248 173.430 174.900 -0.370 0.000 0.977 43 G CA 0.351 44.998 45.100 -0.756 0.000 0.652 43 G HN 0.245 8.014 8.290 -0.687 0.109 0.531 44 R N 0.264 120.677 120.500 -0.145 0.000 2.445 44 R HA 0.284 nan 4.340 nan 0.000 0.308 44 R C -1.772 174.686 176.300 0.263 0.000 0.961 44 R CA -1.050 55.111 56.100 0.102 0.000 0.862 44 R CB 1.709 32.032 30.300 0.039 0.000 1.144 44 R HN -0.308 7.779 8.270 -0.210 0.056 0.447 45 L N 6.514 127.911 121.223 0.289 0.000 2.280 45 L HA 0.283 nan 4.340 nan 0.000 0.287 45 L C -1.671 175.258 176.870 0.098 0.000 1.023 45 L CA -0.465 54.482 54.840 0.179 0.000 0.819 45 L CB 1.288 43.369 42.059 0.037 0.000 1.212 45 L HN 0.242 8.622 8.230 0.250 0.000 0.420 46 I N 4.186 124.805 120.570 0.082 0.000 2.533 46 I HA 0.191 nan 4.170 nan 0.000 0.290 46 I C -1.880 174.270 176.117 0.056 0.000 1.056 46 I CA -1.424 59.916 61.300 0.066 0.000 1.057 46 I CB 3.519 41.560 38.000 0.070 0.000 1.240 46 I HN -0.131 8.131 8.210 0.088 0.000 0.423 47 S N 4.569 120.297 115.700 0.047 0.000 2.516 47 S HA 0.022 nan 4.470 nan 0.000 0.282 47 S C -0.506 174.113 174.600 0.031 0.000 1.286 47 S CA -0.112 58.109 58.200 0.035 0.000 1.066 47 S CB 0.225 63.446 63.200 0.035 0.000 0.884 47 S HN -0.021 8.318 8.310 0.048 0.000 0.491 48 L N 5.763 126.992 121.223 0.011 0.000 2.375 48 L HA 0.432 nan 4.340 nan 0.000 0.268 48 L C -0.562 176.273 176.870 -0.059 0.000 1.058 48 L CA -1.475 53.367 54.840 0.003 0.000 0.803 48 L CB 1.485 43.552 42.059 0.013 0.000 1.212 48 L HN 0.335 8.919 8.230 0.002 -0.353 0.451 49 S N -0.239 115.429 115.700 -0.054 0.000 2.422 49 S HA -0.013 nan 4.470 nan 0.000 0.283 49 S C -0.472 173.963 174.600 -0.275 0.000 1.163 49 S CA -0.839 57.278 58.200 -0.138 0.000 1.054 49 S CB 0.779 63.914 63.200 -0.108 0.000 0.967 49 S HN 0.210 8.521 8.310 0.002 0.000 0.499 50 E N 5.525 125.481 120.200 -0.407 0.000 2.152 50 E HA -0.337 nan 4.350 nan 0.000 0.192 50 E C 1.516 177.888 176.600 -0.379 0.000 0.983 50 E CA 3.125 59.166 56.400 -0.598 0.000 0.818 50 E CB -0.399 28.548 29.700 -1.256 0.000 0.758 50 E HN 0.272 8.403 8.360 -0.382 0.000 0.467 51 Q N -0.322 119.336 119.800 -0.237 0.000 2.124 51 Q HA -0.348 nan 4.340 nan 0.000 0.202 51 Q C 2.201 177.879 176.000 -0.538 0.000 0.977 51 Q CA 3.133 58.783 55.803 -0.255 0.000 0.850 51 Q CB -0.585 28.042 28.738 -0.186 0.000 0.901 51 Q HN 0.347 8.488 8.270 -0.183 0.019 0.429 52 N N -1.358 116.866 118.700 -0.792 0.000 2.120 52 N HA -0.249 nan 4.740 nan 0.000 0.188 52 N C 2.170 177.480 175.510 -0.332 0.000 1.024 52 N CA 2.945 55.603 53.050 -0.653 0.000 0.852 52 N CB -0.226 38.059 38.487 -0.336 0.000 1.003 52 N HN 0.348 8.290 8.380 -0.708 0.013 0.424 53 L N -1.103 119.940 121.223 -0.301 0.000 2.056 53 L HA -0.314 nan 4.340 nan 0.000 0.207 53 L C 1.991 178.814 176.870 -0.079 0.000 1.078 53 L CA 2.659 57.349 54.840 -0.251 0.000 0.749 53 L CB -0.193 41.765 42.059 -0.168 0.000 0.901 53 L HN -0.125 7.832 8.230 -0.314 0.085 0.433 54 V N -0.772 119.090 119.914 -0.087 0.000 2.295 54 V HA -0.361 nan 4.120 nan 0.000 0.246 54 V C 3.374 179.496 176.094 0.047 0.000 1.049 54 V CA 3.657 66.002 62.300 0.076 0.000 1.024 54 V CB -0.830 30.998 31.823 0.008 0.000 0.648 54 V HN 0.172 8.234 8.190 -0.213 0.000 0.447 55 D N 0.167 120.551 120.400 -0.026 0.000 2.194 55 D HA -0.057 nan 4.640 nan 0.000 0.204 55 D C 1.851 178.149 176.300 -0.004 0.000 0.964 55 D CA 2.508 56.520 54.000 0.021 0.000 0.846 55 D CB 0.066 40.930 40.800 0.106 0.000 0.962 55 D HN 0.452 8.768 8.370 -0.090 0.000 0.490 56 c N -1.365 117.166 118.600 -0.115 0.000 3.065 56 c HA 0.214 nan 4.570 nan 0.000 0.285 56 c C 0.447 174.336 174.090 -0.336 0.000 1.257 56 c CA -0.105 56.129 56.329 -0.159 0.000 1.691 56 c CB 0.319 42.792 42.510 -0.062 0.000 2.089 56 c HN -0.294 7.822 8.230 -0.189 0.000 0.630 57 S N -0.194 115.229 115.700 -0.462 0.000 2.710 57 S HA 0.023 nan 4.470 nan 0.000 0.224 57 S C 2.216 176.708 174.600 -0.179 0.000 0.948 57 S CA 1.235 59.212 58.200 -0.372 0.000 0.949 57 S CB -0.692 62.285 63.200 -0.371 0.000 0.778 57 S HN 0.075 8.166 8.310 -0.365 0.000 0.498 58 G N 4.580 113.307 108.800 -0.122 0.000 2.446 58 G HA2 -0.211 nan 3.960 nan 0.000 0.217 58 G HA3 -0.211 nan 3.960 nan 0.000 0.217 58 G C -0.946 173.882 174.900 -0.120 0.000 1.168 58 G CA 2.547 47.583 45.100 -0.106 0.000 0.771 58 G HN 0.729 8.873 8.290 -0.105 0.083 0.551 59 P HA -0.138 nan 4.420 nan 0.000 0.218 59 P C 1.113 178.325 177.300 -0.147 0.000 1.146 59 P CA 1.819 64.874 63.100 -0.075 0.000 0.813 59 P CB -0.109 31.585 31.700 -0.010 0.000 0.778 60 Q N -3.332 116.354 119.800 -0.190 0.000 2.432 60 Q HA -0.008 nan 4.340 nan 0.000 0.205 60 Q C 0.828 176.327 176.000 -0.835 0.000 0.945 60 Q CA 0.823 56.414 55.803 -0.353 0.000 0.924 60 Q CB 0.921 29.541 28.738 -0.196 0.000 1.016 60 Q HN -0.543 7.505 8.270 -0.137 0.140 0.503 61 G N -2.402 106.022 108.800 -0.626 0.000 2.227 61 G HA2 -0.242 nan 3.960 nan 0.000 0.168 61 G HA3 -0.242 nan 3.960 nan 0.000 0.168 61 G C -0.192 174.537 174.900 -0.285 0.000 1.006 61 G CA -0.505 44.203 45.100 -0.653 0.000 0.684 61 G HN -0.064 7.833 8.290 -0.381 0.164 0.489 62 N N 1.653 120.174 118.700 -0.299 0.000 2.503 62 N HA -0.009 nan 4.740 nan 0.000 0.267 62 N C -1.464 173.889 175.510 -0.262 0.000 1.214 62 N CA 0.448 53.263 53.050 -0.393 0.000 0.959 62 N CB 0.747 38.801 38.487 -0.722 0.000 1.142 62 N HN -0.409 7.763 8.380 -0.347 0.000 0.455 63 E N -0.270 119.783 120.200 -0.246 0.000 3.846 63 E HA 0.200 nan 4.350 nan 0.000 0.216 63 E C -0.181 176.451 176.600 0.053 0.000 1.092 63 E CA -1.594 54.760 56.400 -0.076 0.000 1.370 63 E CB 0.068 29.730 29.700 -0.062 0.000 1.227 63 E HN 0.259 8.377 8.360 -0.404 0.000 0.442 64 G N 0.725 109.621 108.800 0.160 0.000 2.672 64 G HA2 -0.510 nan 3.960 nan 0.000 0.324 64 G HA3 -0.510 nan 3.960 nan 0.000 0.324 64 G C 0.609 175.726 174.900 0.362 0.000 1.286 64 G CA 1.761 47.035 45.100 0.291 0.000 1.004 64 G HN -0.382 7.969 8.290 0.102 0.000 0.548 65 c N 5.306 124.033 118.600 0.211 0.000 2.511 65 c HA 0.013 nan 4.570 nan 0.000 0.277 65 c C 1.899 176.090 174.090 0.168 0.000 1.451 65 c CA 0.622 57.062 56.329 0.186 0.000 1.735 65 c CB -1.461 41.112 42.510 0.104 0.000 1.704 65 c HN 0.506 8.824 8.230 0.146 0.000 0.571 66 N N 0.057 118.847 118.700 0.150 0.000 2.299 66 N HA -0.048 nan 4.740 nan 0.000 0.187 66 N C -0.521 175.048 175.510 0.098 0.000 1.099 66 N CA 0.167 53.273 53.050 0.094 0.000 0.867 66 N CB 1.741 40.255 38.487 0.045 0.000 0.974 66 N HN 0.014 8.405 8.380 0.153 0.080 0.477 67 G N -2.676 106.232 108.800 0.180 0.000 2.354 67 G HA2 -0.128 nan 3.960 nan 0.000 0.582 67 G HA3 -0.128 nan 3.960 nan 0.000 0.582 67 G C -2.383 172.264 174.900 -0.422 0.000 1.316 67 G CA -0.724 44.424 45.100 0.080 0.000 0.995 67 G HN -0.655 7.778 8.290 0.310 0.043 0.573 68 G N -1.909 106.462 108.800 -0.715 0.000 2.335 68 G HA2 0.454 nan 3.960 nan 0.000 0.291 68 G HA3 0.454 nan 3.960 nan 0.000 0.291 68 G C -1.868 172.612 174.900 -0.700 0.000 1.261 68 G CA -0.065 44.381 45.100 -1.091 0.000 0.871 68 G HN -0.598 7.487 8.290 -0.342 0.000 0.491 69 L N 0.164 120.986 121.223 -0.668 0.000 2.388 69 L HA 0.398 nan 4.340 nan 0.000 0.264 69 L C 1.144 177.801 176.870 -0.355 0.000 0.998 69 L CA -0.651 53.889 54.840 -0.499 0.000 0.817 69 L CB 2.815 44.375 42.059 -0.830 0.000 1.338 69 L HN 0.433 8.555 8.230 -0.740 -0.337 0.414 70 M N 2.863 122.259 119.600 -0.341 0.000 2.159 70 M HA -0.208 nan 4.480 nan 0.000 0.263 70 M C 0.807 176.542 176.300 -0.942 0.000 1.063 70 M CA 3.199 58.166 55.300 -0.556 0.000 1.110 70 M CB -0.586 31.702 32.600 -0.521 0.000 1.374 70 M HN 0.495 8.602 8.290 -0.304 0.000 0.411 71 D N -2.123 117.828 120.400 -0.748 0.000 2.149 71 D HA -0.180 nan 4.640 nan 0.000 0.198 71 D C 2.490 178.591 176.300 -0.332 0.000 0.990 71 D CA 3.210 56.718 54.000 -0.820 0.000 0.839 71 D CB -0.146 40.083 40.800 -0.952 0.000 0.948 71 D HN -0.186 7.814 8.370 -0.617 0.000 0.460 72 Y N -0.600 119.503 120.300 -0.327 0.000 2.242 72 Y HA -0.298 nan 4.550 nan 0.000 0.291 72 Y C 0.403 176.250 175.900 -0.089 0.000 1.137 72 Y CA 0.884 58.879 58.100 -0.175 0.000 1.181 72 Y CB 0.135 38.441 38.460 -0.257 0.000 0.989 72 Y HN -0.444 7.509 8.280 -0.366 0.108 0.527 73 A N -0.734 122.088 122.820 0.003 0.000 1.930 73 A HA -0.313 nan 4.320 nan 0.000 0.217 73 A C 1.872 179.571 177.584 0.191 0.000 1.175 73 A CA 2.572 54.660 52.037 0.086 0.000 0.627 73 A CB -0.801 18.222 19.000 0.039 0.000 0.815 73 A HN -0.649 7.332 8.150 -0.139 0.086 0.443 74 F N -4.964 115.070 119.950 0.139 0.000 2.134 74 F HA -0.209 nan 4.527 nan 0.000 0.299 74 F C 1.585 177.511 175.800 0.209 0.000 1.097 74 F CA 1.622 59.719 58.000 0.160 0.000 1.264 74 F CB -1.247 37.847 39.000 0.157 0.000 1.001 74 F HN 0.086 8.183 8.300 -0.337 0.000 0.479 75 Q N -0.663 119.386 119.800 0.415 0.000 2.124 75 Q HA -0.317 nan 4.340 nan 0.000 0.202 75 Q C 1.872 177.991 176.000 0.198 0.000 0.977 75 Q CA 2.477 58.469 55.803 0.313 0.000 0.850 75 Q CB -0.787 28.135 28.738 0.306 0.000 0.901 75 Q HN -0.299 8.188 8.270 0.362 0.000 0.429 76 Y N -0.099 120.254 120.300 0.088 0.000 2.145 76 Y HA -0.439 nan 4.550 nan 0.000 0.286 76 Y C 1.759 177.666 175.900 0.010 0.000 1.145 76 Y CA 3.943 62.057 58.100 0.023 0.000 1.148 76 Y CB -0.019 38.446 38.460 0.009 0.000 0.981 76 Y HN -0.294 8.104 8.280 0.329 0.080 0.507 77 V N -2.784 117.124 119.914 -0.009 0.000 2.392 77 V HA -0.430 nan 4.120 nan 0.000 0.249 77 V C 3.075 179.077 176.094 -0.152 0.000 1.059 77 V CA 3.576 65.793 62.300 -0.138 0.000 1.051 77 V CB -1.240 30.639 31.823 0.092 0.000 0.658 77 V HN -0.306 8.045 8.190 0.268 0.000 0.455 78 Q N 0.611 120.385 119.800 -0.043 0.000 2.016 78 Q HA -0.280 nan 4.340 nan 0.000 0.200 78 Q C 2.105 178.047 176.000 -0.096 0.000 0.978 78 Q CA 3.060 58.839 55.803 -0.041 0.000 0.833 78 Q CB 0.020 28.768 28.738 0.018 0.000 0.895 78 Q HN -0.192 8.099 8.270 0.047 0.007 0.427 79 D N -0.743 119.590 120.400 -0.112 0.000 2.123 79 D HA -0.273 nan 4.640 nan 0.000 0.196 79 D C 1.728 177.911 176.300 -0.195 0.000 0.992 79 D CA 2.733 56.660 54.000 -0.122 0.000 0.833 79 D CB -0.276 40.470 40.800 -0.091 0.000 0.954 79 D HN -0.003 8.321 8.370 -0.077 0.000 0.455 80 N N -2.277 116.191 118.700 -0.388 0.000 2.416 80 N HA -0.113 nan 4.740 nan 0.000 0.177 80 N C 0.373 175.710 175.510 -0.289 0.000 1.036 80 N CA 0.812 53.578 53.050 -0.473 0.000 0.901 80 N CB 1.182 39.022 38.487 -1.079 0.000 0.976 80 N HN -0.114 7.956 8.380 -0.493 0.014 0.444 81 G N -2.086 106.587 108.800 -0.212 0.000 2.176 81 G HA2 -0.347 nan 3.960 nan 0.000 0.252 81 G HA3 -0.347 nan 3.960 nan 0.000 0.252 81 G C -1.124 173.751 174.900 -0.041 0.000 1.024 81 G CA 0.533 45.580 45.100 -0.090 0.000 0.755 81 G HN -0.393 7.617 8.290 -0.228 0.143 0.507 82 G N -2.522 106.211 108.800 -0.112 0.000 2.321 82 G HA2 0.107 nan 3.960 nan 0.000 0.298 82 G HA3 0.107 nan 3.960 nan 0.000 0.298 82 G C -1.934 172.946 174.900 -0.033 0.000 1.385 82 G CA 0.207 45.319 45.100 0.019 0.000 0.856 82 G HN -0.732 7.411 8.290 -0.245 0.000 0.584 83 L N 0.268 121.593 121.223 0.169 0.000 2.526 83 L HA 0.373 nan 4.340 nan 0.000 0.263 83 L C -2.192 174.866 176.870 0.314 0.000 0.943 83 L CA -0.108 54.866 54.840 0.224 0.000 0.859 83 L CB 4.058 46.207 42.059 0.150 0.000 1.313 83 L HN -0.083 8.271 8.230 0.207 0.000 0.406 84 D N 5.540 126.183 120.400 0.406 0.000 2.360 84 D HA 0.443 nan 4.640 nan 0.000 0.242 84 D C -0.533 175.894 176.300 0.212 0.000 1.184 84 D CA -0.224 53.982 54.000 0.344 0.000 0.930 84 D CB 1.308 42.376 40.800 0.447 0.000 1.161 84 D HN 0.113 9.077 8.370 0.480 -0.306 0.447 85 S N -0.500 115.310 115.700 0.183 0.000 2.603 85 S HA 0.162 nan 4.470 nan 0.000 0.268 85 S C 1.048 175.707 174.600 0.098 0.000 1.317 85 S CA -0.151 58.120 58.200 0.118 0.000 1.012 85 S CB 1.505 64.769 63.200 0.106 0.000 0.926 85 S HN -0.346 8.091 8.310 0.212 0.000 0.539 86 E N 2.459 122.695 120.200 0.061 0.000 2.077 86 E HA -0.350 nan 4.350 nan 0.000 0.193 86 E C 2.399 179.038 176.600 0.065 0.000 0.989 86 E CA 3.216 59.647 56.400 0.052 0.000 0.800 86 E CB -0.149 29.571 29.700 0.034 0.000 0.746 86 E HN 0.421 8.715 8.360 0.053 0.097 0.452 87 E N -1.076 119.151 120.200 0.046 0.000 2.085 87 E HA -0.234 nan 4.350 nan 0.000 0.194 87 E C 2.436 179.022 176.600 -0.024 0.000 0.994 87 E CA 2.637 59.048 56.400 0.018 0.000 0.801 87 E CB -0.313 29.395 29.700 0.014 0.000 0.743 87 E HN 0.601 8.985 8.360 0.048 0.004 0.453 88 S N -1.373 114.300 115.700 -0.044 0.000 2.528 88 S HA -0.150 nan 4.470 nan 0.000 0.219 88 S C 0.102 174.679 174.600 -0.038 0.000 0.985 88 S CA 1.864 59.952 58.200 -0.186 0.000 0.914 88 S CB 1.238 64.210 63.200 -0.379 0.000 0.776 88 S HN -0.330 7.893 8.310 0.009 0.092 0.526 89 Y N 2.287 122.556 120.300 -0.052 0.000 2.516 89 Y HA 0.174 nan 4.550 nan 0.000 0.329 89 Y C -2.940 172.973 175.900 0.022 0.000 1.095 89 Y CA -3.203 54.894 58.100 -0.005 0.000 1.213 89 Y CB 0.006 38.492 38.460 0.044 0.000 1.109 89 Y HN -0.704 7.519 8.280 0.159 0.152 0.630 90 P HA -0.140 nan 4.420 nan 0.000 0.270 90 P C -2.432 174.985 177.300 0.194 0.000 1.223 90 P CA 0.034 63.236 63.100 0.171 0.000 0.785 90 P CB 0.959 32.727 31.700 0.114 0.000 0.923 91 Y N 0.441 120.765 120.300 0.039 0.000 2.377 91 Y HA -0.168 nan 4.550 nan 0.000 0.330 91 Y C -1.053 174.877 175.900 0.050 0.000 1.108 91 Y CA 0.113 58.230 58.100 0.029 0.000 1.308 91 Y CB 0.391 38.889 38.460 0.065 0.000 1.216 91 Y HN -0.101 8.341 8.280 0.270 0.000 0.518 92 E N 4.086 123.991 120.200 -0.492 0.000 2.490 92 E HA -0.058 nan 4.350 nan 0.000 0.209 92 E C -1.003 175.265 176.600 -0.553 0.000 0.971 92 E CA -0.604 55.575 56.400 -0.370 0.000 0.988 92 E CB 1.017 30.611 29.700 -0.177 0.000 1.029 92 E HN 0.713 9.152 8.360 -0.588 -0.432 0.496 93 A N -0.914 121.191 122.820 -1.193 0.000 2.869 93 A HA -0.321 nan 4.320 nan 0.000 0.280 93 A C -1.481 175.943 177.584 -0.267 0.000 1.458 93 A CA 1.073 52.677 52.037 -0.722 0.000 0.776 93 A CB -1.477 17.355 19.000 -0.280 0.000 1.028 93 A HN -0.443 6.614 8.150 -2.054 -0.138 0.547 94 T N -2.509 111.905 114.554 -0.233 0.000 2.977 94 T HA 0.040 nan 4.350 nan 0.000 0.345 94 T C -2.138 172.529 174.700 -0.055 0.000 1.562 94 T CA -0.240 61.805 62.100 -0.092 0.000 1.090 94 T CB 2.395 71.218 68.868 -0.076 0.000 1.383 94 T HN -0.529 7.514 8.240 -0.329 0.000 0.484 95 E N 3.410 123.609 120.200 -0.003 0.000 2.316 95 E HA -0.030 nan 4.350 nan 0.000 0.275 95 E C -0.906 175.704 176.600 0.017 0.000 1.029 95 E CA 0.207 56.619 56.400 0.020 0.000 0.871 95 E CB 0.483 30.209 29.700 0.043 0.000 1.022 95 E HN 0.340 8.704 8.360 0.007 0.000 0.418 96 E N 6.170 126.390 120.200 0.033 0.000 2.446 96 E HA 0.192 nan 4.350 nan 0.000 0.267 96 E C -1.737 174.901 176.600 0.062 0.000 0.955 96 E CA -1.429 54.997 56.400 0.043 0.000 0.842 96 E CB 3.455 33.184 29.700 0.050 0.000 1.504 96 E HN 0.044 8.729 8.360 0.042 -0.300 0.438 97 S N -0.601 115.137 115.700 0.062 0.000 2.564 97 S HA 0.012 nan 4.470 nan 0.000 0.278 97 S C 0.082 174.751 174.600 0.114 0.000 1.333 97 S CA -0.070 58.172 58.200 0.070 0.000 1.048 97 S CB 0.542 63.772 63.200 0.050 0.000 0.900 97 S HN 0.013 8.353 8.310 0.051 0.000 0.505 98 c N 4.246 122.921 118.600 0.125 0.000 2.590 98 c HA -0.110 nan 4.570 nan 0.000 0.411 98 c C 0.416 174.621 174.090 0.193 0.000 1.420 98 c CA 0.559 57.004 56.329 0.194 0.000 1.643 98 c CB -0.648 41.969 42.510 0.177 0.000 2.528 98 c HN 0.668 8.956 8.230 0.097 0.000 0.606 99 K N 8.745 129.300 120.400 0.258 0.000 2.792 99 K HA 0.139 nan 4.320 nan 0.000 0.207 99 K C -1.373 175.265 176.600 0.065 0.000 1.103 99 K CA -1.185 55.120 56.287 0.030 0.000 1.048 99 K CB 0.570 32.917 32.500 -0.255 0.000 0.777 99 K HN 0.154 8.697 8.250 0.489 0.000 0.468 100 Y N 1.209 121.646 120.300 0.228 0.000 2.632 100 Y HA -0.277 nan 4.550 nan 0.000 0.329 100 Y C -1.000 174.991 175.900 0.153 0.000 1.174 100 Y CA 0.675 58.940 58.100 0.274 0.000 1.469 100 Y CB 0.364 39.009 38.460 0.309 0.000 1.242 100 Y HN -0.751 7.809 8.280 0.467 0.000 0.540 101 N N 8.670 127.010 118.700 -0.601 0.000 2.483 101 N HA 0.462 nan 4.740 nan 0.000 0.267 101 N C -1.521 173.552 175.510 -0.730 0.000 0.998 101 N CA -3.615 49.128 53.050 -0.511 0.000 0.918 101 N CB 1.148 39.565 38.487 -0.117 0.000 1.215 101 N HN -0.169 8.268 8.380 -0.374 -0.281 0.500 102 P HA -0.273 nan 4.420 nan 0.000 0.220 102 P C 1.143 178.330 177.300 -0.188 0.000 1.144 102 P CA 1.730 64.630 63.100 -0.333 0.000 0.800 102 P CB 0.258 31.895 31.700 -0.105 0.000 0.772 103 K N -0.585 119.654 120.400 -0.269 0.000 2.209 103 K HA -0.230 nan 4.320 nan 0.000 0.204 103 K C 0.985 177.323 176.600 -0.436 0.000 1.048 103 K CA 2.344 58.405 56.287 -0.377 0.000 0.940 103 K CB 0.051 32.218 32.500 -0.554 0.000 0.729 103 K HN -0.239 8.119 8.250 -0.289 -0.281 0.451 104 Y N -4.355 115.911 120.300 -0.057 0.000 2.555 104 Y HA 0.163 nan 4.550 nan 0.000 0.259 104 Y C -1.748 174.187 175.900 0.058 0.000 1.179 104 Y CA -2.133 55.968 58.100 0.001 0.000 1.230 104 Y CB 0.134 38.597 38.460 0.004 0.000 1.146 104 Y HN -0.522 7.661 8.280 -0.107 0.033 0.526 105 S N -0.165 115.635 115.700 0.167 0.000 2.549 105 S HA 0.119 nan 4.470 nan 0.000 0.279 105 S C 0.931 175.622 174.600 0.152 0.000 1.321 105 S CA 1.021 59.352 58.200 0.218 0.000 1.054 105 S CB 0.556 63.907 63.200 0.251 0.000 0.899 105 S HN -0.742 7.444 8.310 0.069 0.166 0.497 106 V N -1.130 118.872 119.914 0.148 0.000 3.276 106 V HA 0.520 nan 4.120 nan 0.000 0.319 106 V C -2.069 174.077 176.094 0.086 0.000 1.476 106 V CA -1.384 60.979 62.300 0.106 0.000 1.097 106 V CB -0.012 31.873 31.823 0.104 0.000 0.988 106 V HN 0.362 8.656 8.190 0.173 0.000 0.473 107 A N -0.949 121.927 122.820 0.094 0.000 2.609 107 A HA 0.521 nan 4.320 nan 0.000 0.291 107 A C -2.966 174.656 177.584 0.063 0.000 1.096 107 A CA -0.241 51.839 52.037 0.072 0.000 0.684 107 A CB 2.963 22.010 19.000 0.078 0.000 1.282 107 A HN -0.809 7.411 8.150 0.117 0.000 0.412 108 N N -1.255 117.470 118.700 0.043 0.000 2.710 108 N HA 0.180 nan 4.740 nan 0.000 0.257 108 N C -2.561 172.960 175.510 0.018 0.000 1.327 108 N CA 0.475 53.540 53.050 0.025 0.000 0.861 108 N CB 3.938 42.434 38.487 0.015 0.000 1.532 108 N HN 0.110 8.513 8.380 0.038 0.000 0.499 109 D N -1.461 118.946 120.400 0.011 0.000 2.609 109 D HA 0.318 nan 4.640 nan 0.000 0.239 109 D C -1.821 174.477 176.300 -0.004 0.000 1.229 109 D CA -0.920 53.083 54.000 0.003 0.000 0.808 109 D CB 2.733 43.538 40.800 0.007 0.000 1.448 109 D HN -0.033 8.339 8.370 0.003 0.000 0.433 110 A N -0.635 122.172 122.820 -0.022 0.000 2.985 110 A HA 0.411 nan 4.320 nan 0.000 0.303 110 A C -1.046 176.503 177.584 -0.059 0.000 1.048 110 A CA -1.051 50.966 52.037 -0.034 0.000 1.016 110 A CB 0.859 19.834 19.000 -0.041 0.000 1.118 110 A HN 0.751 8.881 8.150 -0.032 0.000 0.529 111 G N -1.093 107.691 108.800 -0.027 0.000 2.409 111 G HA2 -0.194 nan 3.960 nan 0.000 0.421 111 G HA3 -0.194 nan 3.960 nan 0.000 0.421 111 G C -2.729 172.150 174.900 -0.036 0.000 1.259 111 G CA -0.249 44.800 45.100 -0.085 0.000 1.011 111 G HN -0.359 8.194 8.290 0.026 -0.247 0.497 112 F N -3.655 116.224 119.950 -0.118 0.000 2.643 112 F HA 0.747 nan 4.527 nan 0.000 0.314 112 F C -2.393 173.242 175.800 -0.275 0.000 1.096 112 F CA -3.249 54.610 58.000 -0.235 0.000 0.953 112 F CB 2.103 41.077 39.000 -0.044 0.000 1.345 112 F HN -0.326 7.521 8.300 -0.755 0.000 0.468 113 V N -0.468 119.286 119.914 -0.266 0.000 2.555 113 V HA 0.281 nan 4.120 nan 0.000 0.302 113 V C -1.271 174.761 176.094 -0.105 0.000 1.038 113 V CA -1.939 60.156 62.300 -0.342 0.000 0.887 113 V CB 2.217 33.566 31.823 -0.791 0.000 0.991 113 V HN 0.667 8.613 8.190 -0.405 0.000 0.434 114 D N 6.397 126.808 120.400 0.019 0.000 2.163 114 D HA 0.576 nan 4.640 nan 0.000 0.248 114 D C -1.847 174.499 176.300 0.077 0.000 1.035 114 D CA -1.117 52.934 54.000 0.086 0.000 0.872 114 D CB 1.765 42.625 40.800 0.100 0.000 1.183 114 D HN -0.112 8.250 8.370 -0.014 0.000 0.445 115 I N 1.471 122.096 120.570 0.091 0.000 2.392 115 I HA 0.243 nan 4.170 nan 0.000 0.295 115 I C -1.268 174.882 176.117 0.054 0.000 0.985 115 I CA -5.069 56.284 61.300 0.089 0.000 1.221 115 I CB -0.246 37.811 38.000 0.095 0.000 1.366 115 I HN 0.027 8.289 8.210 0.087 0.000 0.467 116 P HA 0.023 nan 4.420 nan 0.000 0.270 116 P C -0.818 176.499 177.300 0.028 0.000 1.223 116 P CA -0.487 62.634 63.100 0.036 0.000 0.785 116 P CB 0.549 32.272 31.700 0.038 0.000 0.923 117 K N 1.386 121.799 120.400 0.021 0.000 2.243 117 K HA -0.030 nan 4.320 nan 0.000 0.232 117 K C -0.830 175.788 176.600 0.030 0.000 1.237 117 K CA 0.215 56.511 56.287 0.016 0.000 1.161 117 K CB -0.780 31.726 32.500 0.011 0.000 1.505 117 K HN 0.213 8.476 8.250 0.021 0.000 0.271 118 Q N 2.533 122.357 119.800 0.039 0.000 2.281 118 Q HA 0.191 nan 4.340 nan 0.000 0.263 118 Q C -0.776 175.277 176.000 0.088 0.000 0.989 118 Q CA -1.062 54.776 55.803 0.059 0.000 0.852 118 Q CB 2.643 31.412 28.738 0.051 0.000 1.337 118 Q HN 0.069 8.316 8.270 0.033 0.043 0.418 119 E N 5.724 126.004 120.200 0.134 0.000 2.204 119 E HA -0.337 nan 4.350 nan 0.000 0.195 119 E C 1.282 178.018 176.600 0.227 0.000 0.990 119 E CA 3.255 59.808 56.400 0.256 0.000 0.821 119 E CB -0.068 29.836 29.700 0.341 0.000 0.750 119 E HN 0.579 9.011 8.360 0.120 0.000 0.477 120 K N -0.508 119.960 120.400 0.113 0.000 2.097 120 K HA -0.248 nan 4.320 nan 0.000 0.205 120 K C 1.532 178.175 176.600 0.071 0.000 1.050 120 K CA 3.277 59.599 56.287 0.059 0.000 0.938 120 K CB -0.232 32.286 32.500 0.030 0.000 0.718 120 K HN 0.148 8.437 8.250 0.095 0.018 0.442 121 A N -1.318 121.550 122.820 0.079 0.000 1.898 121 A HA -0.135 nan 4.320 nan 0.000 0.216 121 A C 2.163 179.805 177.584 0.095 0.000 1.181 121 A CA 2.618 54.701 52.037 0.076 0.000 0.620 121 A CB -0.948 18.090 19.000 0.064 0.000 0.819 121 A HN -0.660 7.453 8.150 0.078 0.084 0.442 122 L N -0.842 120.444 121.223 0.105 0.000 2.083 122 L HA -0.295 nan 4.340 nan 0.000 0.209 122 L C 1.511 178.506 176.870 0.210 0.000 1.083 122 L CA 2.956 57.843 54.840 0.078 0.000 0.752 122 L CB -0.213 41.783 42.059 -0.105 0.000 0.899 122 L HN -0.178 8.115 8.230 0.105 0.000 0.433 123 M N -1.080 118.701 119.600 0.302 0.000 2.086 123 M HA -0.536 nan 4.480 nan 0.000 0.261 123 M C 1.779 178.138 176.300 0.098 0.000 1.067 123 M CA 4.362 59.722 55.300 0.101 0.000 1.116 123 M CB -0.310 32.137 32.600 -0.255 0.000 1.348 123 M HN -0.206 8.263 8.290 0.298 0.000 0.407 124 K N -1.716 118.738 120.400 0.090 0.000 2.097 124 K HA -0.355 nan 4.320 nan 0.000 0.206 124 K C 2.241 178.925 176.600 0.140 0.000 1.049 124 K CA 3.061 59.413 56.287 0.108 0.000 0.933 124 K CB -0.251 32.295 32.500 0.078 0.000 0.717 124 K HN -0.469 7.826 8.250 0.076 0.000 0.442 125 A N -0.174 122.726 122.820 0.133 0.000 1.873 125 A HA -0.190 nan 4.320 nan 0.000 0.215 125 A C 2.157 179.814 177.584 0.123 0.000 1.186 125 A CA 3.182 55.282 52.037 0.105 0.000 0.616 125 A CB -0.633 18.427 19.000 0.101 0.000 0.823 125 A HN -0.138 8.013 8.150 0.127 0.076 0.442 126 V N -1.063 118.987 119.914 0.227 0.000 2.332 126 V HA -0.480 nan 4.120 nan 0.000 0.248 126 V C 2.354 178.761 176.094 0.521 0.000 1.055 126 V CA 4.260 66.782 62.300 0.370 0.000 1.038 126 V CB -1.247 30.903 31.823 0.545 0.000 0.651 126 V HN 0.101 8.430 8.190 0.231 0.000 0.450 127 A N -1.381 121.710 122.820 0.452 0.000 1.972 127 A HA -0.225 nan 4.320 nan 0.000 0.219 127 A C 1.448 179.255 177.584 0.372 0.000 1.169 127 A CA 3.223 55.493 52.037 0.389 0.000 0.635 127 A CB -0.234 18.951 19.000 0.308 0.000 0.810 127 A HN -0.008 8.385 8.150 0.405 0.000 0.446 128 T N -7.955 106.749 114.554 0.251 0.000 3.040 128 T HA 0.174 nan 4.350 nan 0.000 0.250 128 T C 0.608 175.345 174.700 0.062 0.000 1.058 128 T CA 0.290 62.491 62.100 0.168 0.000 0.988 128 T CB 0.696 69.630 68.868 0.110 0.000 0.993 128 T HN -0.358 7.918 8.240 0.211 0.091 0.519 129 V N -0.924 118.967 119.914 -0.038 0.000 2.911 129 V HA 0.352 nan 4.120 nan 0.000 0.237 129 V C -0.373 175.438 176.094 -0.472 0.000 1.156 129 V CA 0.702 62.833 62.300 -0.282 0.000 1.180 129 V CB 1.525 33.002 31.823 -0.576 0.000 0.932 129 V HN -0.126 8.096 8.190 0.053 0.000 0.483 130 G N -1.464 106.966 108.800 -0.617 0.000 2.298 130 G HA2 -0.057 nan 3.960 nan 0.000 0.309 130 G HA3 -0.057 nan 3.960 nan 0.000 0.309 130 G C -3.368 171.158 174.900 -0.624 0.000 1.279 130 G CA -0.741 43.544 45.100 -1.358 0.000 1.042 130 G HN -0.768 7.367 8.290 -0.257 0.000 0.480 131 P HA 0.031 nan 4.420 nan 0.000 0.266 131 P C -1.439 175.842 177.300 -0.032 0.000 1.195 131 P CA 0.522 63.590 63.100 -0.054 0.000 0.768 131 P CB 0.351 32.069 31.700 0.029 0.000 0.838 132 I N 2.623 123.216 120.570 0.038 0.000 2.509 132 I HA 0.170 nan 4.170 nan 0.000 0.293 132 I C -0.488 175.674 176.117 0.074 0.000 1.020 132 I CA -2.280 59.058 61.300 0.063 0.000 1.088 132 I CB 2.606 40.633 38.000 0.046 0.000 1.267 132 I HN 0.264 8.520 8.210 0.075 0.000 0.430 133 S N 6.047 121.826 115.700 0.131 0.000 2.528 133 S HA 0.504 nan 4.470 nan 0.000 0.277 133 S C -1.323 173.282 174.600 0.009 0.000 1.297 133 S CA 1.049 59.301 58.200 0.087 0.000 1.052 133 S CB -0.016 63.292 63.200 0.180 0.000 0.917 133 S HN -0.003 8.431 8.310 0.206 0.000 0.492 134 V N -2.972 116.902 119.914 -0.067 0.000 3.181 134 V HA 0.778 nan 4.120 nan 0.000 0.308 134 V C -2.669 173.335 176.094 -0.150 0.000 1.214 134 V CA -2.567 59.666 62.300 -0.113 0.000 1.053 134 V CB 4.520 36.248 31.823 -0.159 0.000 1.069 134 V HN 0.351 8.491 8.190 -0.083 0.000 0.441 135 A N -0.410 122.320 122.820 -0.150 0.000 2.386 135 A HA 1.067 nan 4.320 nan 0.000 0.311 135 A C -1.697 175.793 177.584 -0.156 0.000 1.068 135 A CA -1.370 50.571 52.037 -0.160 0.000 0.743 135 A CB 2.407 21.330 19.000 -0.129 0.000 1.258 135 A HN 0.075 8.142 8.150 -0.138 0.000 0.429 136 I N -5.431 115.037 120.570 -0.169 0.000 3.074 136 I HA 0.675 nan 4.170 nan 0.000 0.310 136 I C -1.871 174.147 176.117 -0.165 0.000 1.153 136 I CA -2.692 58.502 61.300 -0.177 0.000 0.993 136 I CB 3.899 41.756 38.000 -0.237 0.000 1.237 136 I HN 0.532 8.635 8.210 -0.178 0.000 0.443 137 D N 1.912 122.214 120.400 -0.163 0.000 2.374 137 D HA 0.010 nan 4.640 nan 0.000 0.240 137 D C -0.613 175.569 176.300 -0.196 0.000 1.229 137 D CA -0.634 53.296 54.000 -0.117 0.000 0.895 137 D CB -0.337 40.436 40.800 -0.044 0.000 1.046 137 D HN 0.042 8.313 8.370 -0.166 0.000 0.498 138 A N 5.463 128.142 122.820 -0.236 0.000 2.713 138 A HA 0.379 nan 4.320 nan 0.000 0.296 138 A C 0.058 177.605 177.584 -0.061 0.000 1.255 138 A CA -1.220 50.584 52.037 -0.387 0.000 0.955 138 A CB 0.226 18.941 19.000 -0.474 0.000 1.149 138 A HN 0.084 8.471 8.150 -0.143 -0.323 0.538 139 G N -1.301 107.443 108.800 -0.092 0.000 3.042 139 G HA2 0.020 nan 3.960 nan 0.000 0.212 139 G HA3 0.020 nan 3.960 nan 0.000 0.212 139 G C -1.088 173.695 174.900 -0.195 0.000 1.166 139 G CA -0.351 44.654 45.100 -0.159 0.000 0.767 139 G HN -0.683 7.741 8.290 -0.107 -0.198 0.546 140 H N -1.509 117.650 119.070 0.149 0.000 2.487 140 H HA 0.198 nan 4.556 nan 0.000 0.333 140 H C 0.908 176.402 175.328 0.276 0.000 1.114 140 H CA -0.535 55.637 56.048 0.207 0.000 1.310 140 H CB 1.768 31.674 29.762 0.239 0.000 1.462 140 H HN -0.488 7.875 8.280 0.230 0.055 0.516 141 E N 4.220 124.633 120.200 0.354 0.000 2.209 141 E HA -0.411 nan 4.350 nan 0.000 0.196 141 E C 1.225 178.109 176.600 0.473 0.000 0.993 141 E CA 3.362 59.987 56.400 0.376 0.000 0.819 141 E CB -0.645 29.268 29.700 0.355 0.000 0.745 141 E HN 0.640 9.190 8.360 0.315 0.000 0.477 142 S N -1.449 114.543 115.700 0.487 0.000 2.399 142 S HA -0.350 nan 4.470 nan 0.000 0.231 142 S C 0.783 175.784 174.600 0.668 0.000 1.022 142 S CA 2.759 61.282 58.200 0.539 0.000 0.983 142 S CB -0.366 63.131 63.200 0.494 0.000 0.803 142 S HN 0.011 8.582 8.310 0.466 0.019 0.480 143 F N -0.291 119.944 119.950 0.476 0.000 2.219 143 F HA -0.045 nan 4.527 nan 0.000 0.294 143 F C 1.561 177.640 175.800 0.466 0.000 1.086 143 F CA 2.566 60.725 58.000 0.266 0.000 1.330 143 F CB 1.021 40.060 39.000 0.064 0.000 1.047 143 F HN -0.690 7.908 8.300 0.722 0.135 0.495 144 L N -0.426 121.029 121.223 0.387 0.000 2.079 144 L HA -0.370 nan 4.340 nan 0.000 0.210 144 L C 0.960 177.718 176.870 -0.186 0.000 1.081 144 L CA 3.228 58.075 54.840 0.013 0.000 0.752 144 L CB -0.134 41.668 42.059 -0.428 0.000 0.896 144 L HN -0.368 8.111 8.230 0.415 0.000 0.433 145 F N -6.201 113.924 119.950 0.291 0.000 2.708 145 F HA 0.057 nan 4.527 nan 0.000 0.300 145 F C -1.289 174.512 175.800 0.001 0.000 1.118 145 F CA -1.057 57.024 58.000 0.135 0.000 1.307 145 F CB -0.028 39.028 39.000 0.095 0.000 0.986 145 F HN -0.799 7.650 8.300 0.273 0.015 0.522 146 Y N 1.048 121.282 120.300 -0.109 0.000 2.702 146 Y HA -0.397 nan 4.550 nan 0.000 0.336 146 Y C -1.410 174.183 175.900 -0.511 0.000 1.235 146 Y CA 1.511 59.430 58.100 -0.302 0.000 1.492 146 Y CB 0.978 39.123 38.460 -0.524 0.000 1.308 146 Y HN -0.538 7.676 8.280 0.179 0.173 0.589 147 K N 5.293 125.072 120.400 -1.036 0.000 2.363 147 K HA 0.086 nan 4.320 nan 0.000 0.215 147 K C -1.264 174.702 176.600 -1.056 0.000 1.179 147 K CA -0.721 55.063 56.287 -0.839 0.000 0.856 147 K CB 2.907 35.156 32.500 -0.419 0.000 1.371 147 K HN -0.018 7.666 8.250 -0.944 0.000 0.455 148 E N -3.957 115.640 120.200 -1.005 0.000 2.416 148 E HA 0.056 nan 4.350 nan 0.000 0.280 148 E C -1.888 174.530 176.600 -0.302 0.000 1.055 148 E CA -1.172 54.869 56.400 -0.598 0.000 0.825 148 E CB 2.951 32.475 29.700 -0.294 0.000 1.312 148 E HN -0.718 7.135 8.360 -0.845 0.000 0.452 149 G N -1.380 107.392 108.800 -0.047 0.000 2.498 149 G HA2 -0.277 nan 3.960 nan 0.000 0.651 149 G HA3 -0.277 nan 3.960 nan 0.000 0.651 149 G C -2.219 172.799 174.900 0.198 0.000 1.284 149 G CA -0.685 44.443 45.100 0.048 0.000 0.950 149 G HN -0.289 7.985 8.290 -0.027 0.000 0.511 150 I N 1.941 122.597 120.570 0.142 0.000 2.337 150 I HA 0.056 nan 4.170 nan 0.000 0.291 150 I C -0.505 175.792 176.117 0.299 0.000 1.046 150 I CA -0.425 60.986 61.300 0.185 0.000 1.324 150 I CB 0.114 38.191 38.000 0.128 0.000 1.409 150 I HN -0.294 7.968 8.210 0.087 0.000 0.494 151 Y N 10.263 130.702 120.300 0.232 0.000 2.436 151 Y HA -0.036 nan 4.550 nan 0.000 0.336 151 Y C -2.633 173.421 175.900 0.256 0.000 1.049 151 Y CA 0.109 58.368 58.100 0.266 0.000 1.294 151 Y CB 1.179 39.749 38.460 0.183 0.000 1.179 151 Y HN 0.867 9.289 8.280 0.412 0.105 0.520 152 F N 9.058 128.728 119.950 -0.466 0.000 2.585 152 F HA 0.135 nan 4.527 nan 0.000 0.319 152 F C -3.219 172.325 175.800 -0.426 0.000 1.165 152 F CA -1.405 56.291 58.000 -0.506 0.000 0.949 152 F CB 3.748 42.547 39.000 -0.335 0.000 1.218 152 F HN -0.073 8.089 8.300 -0.230 0.000 0.453 153 E N 7.240 126.976 120.200 -0.774 0.000 2.220 153 E HA 0.415 nan 4.350 nan 0.000 0.256 153 E C -1.495 174.745 176.600 -0.601 0.000 0.881 153 E CA -3.997 52.073 56.400 -0.550 0.000 0.766 153 E CB 1.273 30.711 29.700 -0.437 0.000 1.187 153 E HN 0.081 8.175 8.360 -0.443 0.000 0.419 154 P HA -0.194 nan 4.420 nan 0.000 0.217 154 P C -0.191 176.998 177.300 -0.185 0.000 1.148 154 P CA 1.960 64.933 63.100 -0.211 0.000 0.828 154 P CB 0.183 31.878 31.700 -0.008 0.000 0.783 155 D N -3.666 116.591 120.400 -0.237 0.000 2.340 155 D HA 0.067 nan 4.640 nan 0.000 0.220 155 D C -0.030 176.120 176.300 -0.250 0.000 1.039 155 D CA -0.333 53.551 54.000 -0.192 0.000 0.866 155 D CB 0.054 40.778 40.800 -0.126 0.000 0.913 155 D HN -0.233 8.276 8.370 -0.277 -0.305 0.523 156 c N -0.268 118.119 118.600 -0.354 0.000 2.676 156 c HA -0.117 nan 4.570 nan 0.000 0.416 156 c C -0.558 173.472 174.090 -0.099 0.000 1.299 156 c CA 1.477 57.667 56.329 -0.231 0.000 2.048 156 c CB -0.238 42.023 42.510 -0.415 0.000 2.713 156 c HN -0.440 7.491 8.230 -0.387 0.067 0.624 157 S N 3.606 119.290 115.700 -0.026 0.000 2.509 157 S HA 0.172 nan 4.470 nan 0.000 0.297 157 S C -0.119 174.449 174.600 -0.055 0.000 1.118 157 S CA -1.160 57.026 58.200 -0.023 0.000 1.074 157 S CB 1.791 64.997 63.200 0.009 0.000 1.038 157 S HN 0.273 8.869 8.310 0.016 -0.277 0.498 158 S N 5.268 120.947 115.700 -0.036 0.000 2.556 158 S HA 0.220 nan 4.470 nan 0.000 0.216 158 S C 0.579 175.164 174.600 -0.025 0.000 0.970 158 S CA 1.606 59.788 58.200 -0.031 0.000 0.912 158 S CB 0.353 63.552 63.200 -0.002 0.000 0.790 158 S HN 0.569 8.867 8.310 -0.020 0.000 0.504 159 E N 0.136 120.323 120.200 -0.022 0.000 2.364 159 E HA 0.225 nan 4.350 nan 0.000 0.203 159 E C -0.100 176.483 176.600 -0.028 0.000 0.888 159 E CA 0.461 56.848 56.400 -0.020 0.000 0.989 159 E CB 1.306 31.000 29.700 -0.011 0.000 0.985 159 E HN -0.389 7.881 8.360 -0.021 0.077 0.499 160 D N 1.445 121.828 120.400 -0.028 0.000 2.477 160 D HA 0.184 nan 4.640 nan 0.000 0.239 160 D C -1.592 174.682 176.300 -0.043 0.000 1.102 160 D CA -0.589 53.392 54.000 -0.032 0.000 0.901 160 D CB -0.256 40.531 40.800 -0.023 0.000 1.026 160 D HN -0.224 8.132 8.370 -0.024 0.000 0.515 161 M N 1.743 121.311 119.600 -0.054 0.000 2.423 161 M HA 0.137 nan 4.480 nan 0.000 0.335 161 M C -0.826 175.444 176.300 -0.051 0.000 1.177 161 M CA -0.923 54.339 55.300 -0.065 0.000 1.038 161 M CB 2.651 35.202 32.600 -0.081 0.000 1.641 161 M HN -0.224 8.034 8.290 -0.053 0.000 0.455 162 D N -2.215 118.164 120.400 -0.036 0.000 2.538 162 D HA 0.106 nan 4.640 nan 0.000 0.241 162 D C -0.964 175.384 176.300 0.079 0.000 1.297 162 D CA -0.475 53.526 54.000 0.001 0.000 0.804 162 D CB 2.206 43.001 40.800 -0.009 0.000 1.122 162 D HN 0.311 8.653 8.370 -0.046 0.000 0.519 163 H N 0.493 119.509 119.070 -0.089 0.000 2.840 163 H HA 0.278 nan 4.556 nan 0.000 0.340 163 H C -1.705 173.549 175.328 -0.123 0.000 1.004 163 H CA -0.596 55.400 56.048 -0.087 0.000 1.288 163 H CB 3.296 32.983 29.762 -0.126 0.000 1.607 163 H HN -0.436 7.851 8.280 0.012 0.000 0.522 164 G N 4.564 113.156 108.800 -0.348 0.000 2.353 164 G HA2 0.393 nan 3.960 nan 0.000 0.284 164 G HA3 0.393 nan 3.960 nan 0.000 0.284 164 G C -2.199 172.358 174.900 -0.572 0.000 1.172 164 G CA -0.569 44.323 45.100 -0.347 0.000 0.854 164 G HN 0.180 8.371 8.290 -0.166 0.000 0.485 165 V N -1.445 118.217 119.914 -0.420 0.000 3.087 165 V HA 1.074 nan 4.120 nan 0.000 0.311 165 V C -2.305 173.680 176.094 -0.182 0.000 1.333 165 V CA -2.826 59.251 62.300 -0.371 0.000 1.054 165 V CB 3.573 35.162 31.823 -0.391 0.000 1.123 165 V HN 0.646 8.652 8.190 -0.307 0.000 0.473 166 L N -0.977 120.172 121.223 -0.122 0.000 2.406 166 L HA 0.658 nan 4.340 nan 0.000 0.272 166 L C -1.915 174.982 176.870 0.045 0.000 0.980 166 L CA -0.907 53.918 54.840 -0.024 0.000 0.831 166 L CB 3.471 45.532 42.059 0.002 0.000 1.253 166 L HN -0.387 7.753 8.230 -0.151 0.000 0.406 167 V N 7.841 127.794 119.914 0.065 0.000 2.408 167 V HA 0.349 nan 4.120 nan 0.000 0.267 167 V C 0.161 176.398 176.094 0.238 0.000 1.047 167 V CA 0.481 62.874 62.300 0.154 0.000 0.937 167 V CB -0.526 31.345 31.823 0.080 0.000 0.999 167 V HN 0.503 8.712 8.190 0.030 0.000 0.472 168 V N 1.298 121.400 119.914 0.312 0.000 3.483 168 V HA 0.706 nan 4.120 nan 0.000 0.301 168 V C -1.018 175.296 176.094 0.367 0.000 1.389 168 V CA -1.616 60.901 62.300 0.362 0.000 1.101 168 V CB 0.079 32.111 31.823 0.348 0.000 0.971 168 V HN 0.781 9.168 8.190 0.328 0.000 0.434 169 G N -1.057 107.949 108.800 0.345 0.000 2.323 169 G HA2 0.458 nan 3.960 nan 0.000 0.291 169 G HA3 0.458 nan 3.960 nan 0.000 0.291 169 G C -3.289 171.799 174.900 0.314 0.000 1.278 169 G CA 1.062 46.256 45.100 0.156 0.000 0.860 169 G HN -0.793 7.745 8.290 0.413 0.000 0.504 170 Y N -4.458 115.863 120.300 0.035 0.000 2.677 170 Y HA 0.822 nan 4.550 nan 0.000 0.334 170 Y C -2.333 173.329 175.900 -0.398 0.000 1.196 170 Y CA -1.990 56.011 58.100 -0.166 0.000 1.059 170 Y CB 2.006 40.301 38.460 -0.275 0.000 1.315 170 Y HN 0.598 8.587 8.280 -0.486 0.000 0.455 171 G N -2.279 106.140 108.800 -0.635 0.000 2.500 171 G HA2 0.464 nan 3.960 nan 0.000 0.299 171 G HA3 0.464 nan 3.960 nan 0.000 0.299 171 G C -3.434 171.110 174.900 -0.593 0.000 1.242 171 G CA 0.225 44.962 45.100 -0.606 0.000 0.859 171 G HN 0.336 8.133 8.290 -0.822 0.000 0.481 172 F N -3.553 116.148 119.950 -0.415 0.000 2.711 172 F HA 0.712 nan 4.527 nan 0.000 0.313 172 F C -2.605 173.284 175.800 0.148 0.000 1.141 172 F CA -1.772 56.172 58.000 -0.093 0.000 0.941 172 F CB 3.220 42.164 39.000 -0.094 0.000 1.349 172 F HN 0.001 8.063 8.300 -0.398 0.000 0.464 173 E N -0.395 119.901 120.200 0.159 0.000 2.308 173 E HA 0.423 nan 4.350 nan 0.000 0.275 173 E C -2.106 174.583 176.600 0.148 0.000 0.890 173 E CA -0.865 55.556 56.400 0.035 0.000 0.754 173 E CB 3.811 33.552 29.700 0.069 0.000 1.207 173 E HN 0.194 8.749 8.360 0.325 0.000 0.426 174 S N 0.773 116.538 115.700 0.108 0.000 2.588 174 S HA 0.530 nan 4.470 nan 0.000 0.275 174 S C -1.232 173.407 174.600 0.064 0.000 1.130 174 S CA -0.736 57.541 58.200 0.127 0.000 0.855 174 S CB 1.836 65.166 63.200 0.217 0.000 1.116 174 S HN 0.031 8.357 8.310 0.028 0.000 0.472 175 T N -1.884 112.698 114.554 0.047 0.000 2.754 175 T HA 0.191 nan 4.350 nan 0.000 0.296 175 T C -0.695 174.017 174.700 0.020 0.000 1.205 175 T CA -1.069 61.046 62.100 0.025 0.000 1.009 175 T CB 1.931 70.806 68.868 0.012 0.000 1.368 175 T HN -0.080 8.190 8.240 0.050 0.000 0.509 176 E N -0.495 119.712 120.200 0.011 0.000 2.204 176 E HA -0.157 nan 4.350 nan 0.000 0.195 176 E C 0.179 176.780 176.600 0.002 0.000 0.990 176 E CA 1.754 58.157 56.400 0.006 0.000 0.821 176 E CB 0.221 29.922 29.700 0.001 0.000 0.750 176 E HN 0.287 8.652 8.360 0.008 0.000 0.477 177 S N -1.077 114.623 115.700 0.001 0.000 2.400 177 S HA 0.102 nan 4.470 nan 0.000 0.170 177 S C -0.386 174.212 174.600 -0.004 0.000 0.917 177 S CA 0.861 59.058 58.200 -0.005 0.000 1.028 177 S CB 1.081 64.276 63.200 -0.008 0.000 0.810 177 S HN -0.519 7.757 8.310 0.003 0.036 0.504 178 D N -1.546 118.852 120.400 -0.004 0.000 2.983 178 D HA 0.141 nan 4.640 nan 0.000 0.269 178 D C -1.569 174.728 176.300 -0.005 0.000 1.121 178 D CA 0.916 54.915 54.000 -0.002 0.000 0.724 178 D CB 1.312 42.100 40.800 -0.019 0.000 1.381 178 D HN -0.270 8.098 8.370 -0.005 0.000 0.442 179 N N 0.958 119.662 118.700 0.007 0.000 2.584 179 N HA 0.126 nan 4.740 nan 0.000 0.318 179 N C -0.111 175.413 175.510 0.023 0.000 0.669 179 N CA 0.640 53.694 53.050 0.007 0.000 1.248 179 N CB 2.163 40.669 38.487 0.031 0.000 1.659 179 N HN 0.377 8.770 8.380 0.022 0.000 1.460 180 N N -1.110 117.636 118.700 0.076 0.000 1.641 180 N HA -0.246 nan 4.740 nan 0.000 0.192 180 N C -1.444 174.164 175.510 0.163 0.000 0.900 180 N CA 0.927 54.037 53.050 0.100 0.000 1.099 180 N CB -1.068 37.433 38.487 0.022 0.000 1.455 180 N HN -0.113 8.325 8.380 0.097 0.000 0.487 181 K N 1.375 121.823 120.400 0.079 0.000 2.154 181 K HA 0.612 nan 4.320 nan 0.000 0.264 181 K C -0.598 176.040 176.600 0.064 0.000 1.008 181 K CA 0.400 56.696 56.287 0.015 0.000 0.937 181 K CB 1.181 33.605 32.500 -0.125 0.000 1.002 181 K HN 0.209 8.473 8.250 0.024 0.000 0.469 182 Y N -3.341 116.923 120.300 -0.059 0.000 2.609 182 Y HA 0.558 nan 4.550 nan 0.000 0.336 182 Y C -2.511 173.350 175.900 -0.064 0.000 1.129 182 Y CA -2.121 55.964 58.100 -0.024 0.000 1.040 182 Y CB 2.873 41.390 38.460 0.094 0.000 1.310 182 Y HN 0.409 8.406 8.280 -0.472 0.000 0.460 183 W N -0.787 120.749 121.300 0.392 0.000 2.433 183 W HA 0.282 nan 4.660 nan 0.000 0.315 183 W C -1.462 175.317 176.519 0.433 0.000 1.087 183 W CA -1.534 56.009 57.345 0.330 0.000 1.205 183 W CB 2.286 31.896 29.460 0.250 0.000 1.288 183 W HN 0.711 9.119 8.180 0.558 0.106 0.504 184 L N 5.250 126.847 121.223 0.624 0.000 2.278 184 L HA 0.556 nan 4.340 nan 0.000 0.287 184 L C -1.999 175.134 176.870 0.439 0.000 1.072 184 L CA -0.491 54.648 54.840 0.498 0.000 0.819 184 L CB 0.624 42.910 42.059 0.378 0.000 1.176 184 L HN 0.405 8.870 8.230 0.590 0.120 0.435 185 V N 7.881 128.037 119.914 0.403 0.000 2.495 185 V HA 0.499 nan 4.120 nan 0.000 0.298 185 V C -1.918 174.298 176.094 0.204 0.000 1.031 185 V CA -1.884 60.584 62.300 0.280 0.000 0.871 185 V CB 2.371 34.312 31.823 0.196 0.000 0.988 185 V HN 0.731 9.161 8.190 0.400 0.000 0.432 186 K N 6.655 127.065 120.400 0.016 0.000 2.248 186 K HA 0.397 nan 4.320 nan 0.000 0.281 186 K C -1.546 174.842 176.600 -0.354 0.000 1.054 186 K CA -0.638 55.397 56.287 -0.420 0.000 0.903 186 K CB 1.671 33.996 32.500 -0.291 0.000 1.077 186 K HN 0.575 8.871 8.250 0.076 0.000 0.474 187 N N 6.039 124.477 118.700 -0.437 0.000 2.502 187 N HA 0.196 nan 4.740 nan 0.000 0.280 187 N C -1.357 173.847 175.510 -0.510 0.000 1.223 187 N CA -1.383 51.340 53.050 -0.545 0.000 0.966 187 N CB 2.631 40.625 38.487 -0.821 0.000 1.203 187 N HN -0.063 8.021 8.380 -0.494 0.000 0.565 188 S N -0.347 114.986 115.700 -0.611 0.000 2.592 188 S HA 0.221 nan 4.470 nan 0.000 0.243 188 S C -0.171 174.240 174.600 -0.316 0.000 1.160 188 S CA -0.389 57.504 58.200 -0.511 0.000 1.145 188 S CB -0.104 62.694 63.200 -0.671 0.000 0.909 188 S HN 0.469 8.294 8.310 -0.808 0.000 0.487 189 W N 0.740 121.797 121.300 -0.405 0.000 2.862 189 W HA 0.233 nan 4.660 nan 0.000 0.426 189 W C -0.044 176.368 176.519 -0.178 0.000 0.950 189 W CA -2.205 54.922 57.345 -0.363 0.000 2.150 189 W CB -1.053 28.059 29.460 -0.579 0.000 1.161 189 W HN -0.014 7.971 8.180 -0.325 0.000 0.696 190 G N -0.487 108.328 108.800 0.025 0.000 2.795 190 G HA2 -0.327 nan 3.960 nan 0.000 0.664 190 G HA3 -0.327 nan 3.960 nan 0.000 0.664 190 G C 0.291 175.262 174.900 0.117 0.000 1.381 190 G CA -0.551 44.581 45.100 0.053 0.000 0.853 190 G HN -0.394 7.775 8.290 -0.078 0.075 0.545 191 E N 0.962 121.224 120.200 0.104 0.000 2.274 191 E HA -0.302 nan 4.350 nan 0.000 0.194 191 E C 0.908 177.596 176.600 0.146 0.000 0.996 191 E CA 2.410 58.886 56.400 0.127 0.000 0.840 191 E CB -0.147 29.612 29.700 0.098 0.000 0.772 191 E HN 0.545 8.952 8.360 0.079 0.000 0.491 192 E N -3.343 116.944 120.200 0.146 0.000 2.418 192 E HA -0.215 nan 4.350 nan 0.000 0.197 192 E C -0.244 176.465 176.600 0.182 0.000 1.026 192 E CA 0.038 56.517 56.400 0.133 0.000 0.862 192 E CB -0.322 29.442 29.700 0.106 0.000 0.799 192 E HN -0.002 8.404 8.360 0.135 0.035 0.518 193 W N 1.615 122.951 121.300 0.060 0.000 2.376 193 W HA -0.100 nan 4.660 nan 0.000 0.322 193 W C -0.306 176.261 176.519 0.079 0.000 1.160 193 W CA 0.807 58.200 57.345 0.080 0.000 1.218 193 W CB 1.555 31.102 29.460 0.144 0.000 1.205 193 W HN -0.919 7.439 8.180 0.383 0.052 0.559 194 G N 6.554 114.916 108.800 -0.730 0.000 2.582 194 G HA2 -0.501 nan 3.960 nan 0.000 0.288 194 G HA3 -0.501 nan 3.960 nan 0.000 0.288 194 G C -0.148 174.632 174.900 -0.199 0.000 1.247 194 G CA 0.432 45.150 45.100 -0.638 0.000 0.972 194 G HN -0.240 7.439 8.290 -1.018 0.000 0.557 195 M N 3.836 123.435 119.600 -0.002 0.000 3.213 195 M HA -0.137 nan 4.480 nan 0.000 0.275 195 M C 0.473 176.872 176.300 0.164 0.000 1.424 195 M CA -0.291 55.039 55.300 0.050 0.000 1.561 195 M CB -1.444 31.202 32.600 0.077 0.000 1.109 195 M HN 0.038 8.401 8.290 0.122 0.000 0.552 196 G N 1.839 110.717 108.800 0.130 0.000 2.225 196 G HA2 -0.415 nan 3.960 nan 0.000 0.267 196 G HA3 -0.415 nan 3.960 nan 0.000 0.267 196 G C -0.209 174.859 174.900 0.280 0.000 1.024 196 G CA 0.314 45.525 45.100 0.184 0.000 0.784 196 G HN 0.370 8.699 8.290 0.065 0.000 0.507 197 G N -5.004 103.964 108.800 0.280 0.000 2.176 197 G HA2 -0.386 nan 3.960 nan 0.000 0.232 197 G HA3 -0.386 nan 3.960 nan 0.000 0.232 197 G C -1.080 173.915 174.900 0.158 0.000 0.986 197 G CA -0.239 45.010 45.100 0.248 0.000 0.643 197 G HN 0.046 8.469 8.290 0.252 0.019 0.522 198 Y N -0.910 119.536 120.300 0.245 0.000 2.567 198 Y HA 0.761 nan 4.550 nan 0.000 0.333 198 Y C -1.978 174.068 175.900 0.243 0.000 1.106 198 Y CA -0.270 57.963 58.100 0.222 0.000 1.157 198 Y CB 2.808 41.350 38.460 0.138 0.000 1.277 198 Y HN -0.724 7.653 8.280 0.474 0.187 0.490 199 V N -0.996 119.120 119.914 0.336 0.000 2.888 199 V HA 0.498 nan 4.120 nan 0.000 0.309 199 V C -2.442 173.742 176.094 0.150 0.000 1.114 199 V CA -2.095 60.251 62.300 0.076 0.000 0.940 199 V CB 3.945 35.627 31.823 -0.235 0.000 1.021 199 V HN 0.644 9.050 8.190 0.361 0.000 0.426 200 K N 8.368 128.835 120.400 0.112 0.000 2.264 200 K HA 0.535 nan 4.320 nan 0.000 0.277 200 K C -0.932 175.825 176.600 0.262 0.000 1.067 200 K CA -1.017 55.352 56.287 0.138 0.000 0.900 200 K CB 0.694 33.061 32.500 -0.222 0.000 1.124 200 K HN -0.236 8.095 8.250 0.134 0.000 0.469 201 M N 4.477 124.325 119.600 0.413 0.000 2.300 201 M HA 0.451 nan 4.480 nan 0.000 0.348 201 M C -0.527 176.076 176.300 0.504 0.000 1.151 201 M CA -1.301 54.300 55.300 0.501 0.000 1.046 201 M CB 2.297 35.213 32.600 0.527 0.000 1.647 201 M HN 0.488 9.067 8.290 0.481 0.000 0.451 202 A N 3.967 127.021 122.820 0.391 0.000 2.580 202 A HA -0.134 nan 4.320 nan 0.000 0.244 202 A C -1.940 175.842 177.584 0.329 0.000 1.045 202 A CA 1.069 53.259 52.037 0.255 0.000 0.761 202 A CB -0.195 18.846 19.000 0.069 0.000 0.962 202 A HN 0.300 8.669 8.150 0.366 0.000 0.512 203 K N 4.325 124.807 120.400 0.136 0.000 2.207 203 K HA 0.062 nan 4.320 nan 0.000 0.255 203 K C -0.825 175.774 176.600 -0.001 0.000 0.941 203 K CA -1.200 55.063 56.287 -0.040 0.000 0.825 203 K CB 1.789 33.869 32.500 -0.699 0.000 1.119 203 K HN -0.302 8.003 8.250 0.091 0.000 0.430 204 D N 2.291 122.742 120.400 0.086 0.000 2.800 204 D HA -0.244 nan 4.640 nan 0.000 0.232 204 D C -0.630 175.723 176.300 0.088 0.000 1.137 204 D CA 1.715 55.755 54.000 0.066 0.000 0.718 204 D CB -1.064 39.716 40.800 -0.034 0.000 1.084 204 D HN 0.201 9.112 8.370 0.217 -0.410 0.432 205 R N -1.006 119.593 120.500 0.164 0.000 2.983 205 R HA 0.186 nan 4.340 nan 0.000 0.300 205 R C -1.362 175.078 176.300 0.234 0.000 1.367 205 R CA -1.582 54.629 56.100 0.185 0.000 1.564 205 R CB -0.463 29.979 30.300 0.237 0.000 1.314 205 R HN -0.153 8.232 8.270 0.227 0.022 0.622 206 R N -2.861 117.740 120.500 0.170 0.000 3.336 206 R HA -0.402 nan 4.340 nan 0.000 0.260 206 R C -0.664 175.733 176.300 0.162 0.000 1.032 206 R CA 0.475 56.664 56.100 0.148 0.000 0.693 206 R CB -2.107 28.273 30.300 0.134 0.000 1.134 206 R HN 0.150 8.501 8.270 0.136 0.000 0.433 207 N N -3.513 115.300 118.700 0.188 0.000 2.727 207 N HA -0.381 nan 4.740 nan 0.000 0.251 207 N C -1.274 174.340 175.510 0.173 0.000 1.040 207 N CA 0.741 53.894 53.050 0.171 0.000 0.712 207 N CB -0.519 38.026 38.487 0.096 0.000 0.912 207 N HN -0.193 8.541 8.380 0.201 -0.234 0.545 208 H N -1.486 117.678 119.070 0.157 0.000 3.125 208 H HA -0.196 nan 4.556 nan 0.000 0.310 208 H C 0.951 176.331 175.328 0.086 0.000 0.980 208 H CA 1.930 58.051 56.048 0.121 0.000 1.422 208 H CB 0.454 30.333 29.762 0.195 0.000 1.432 208 H HN 0.072 8.589 8.280 0.394 0.000 0.577 209 c N 4.427 122.745 118.600 -0.471 0.000 4.320 209 c HA -0.385 nan 4.570 nan 0.000 0.281 209 c C 0.586 174.582 174.090 -0.156 0.000 1.432 209 c CA 0.530 56.651 56.329 -0.347 0.000 1.884 209 c CB -2.589 39.690 42.510 -0.386 0.000 1.378 209 c HN 1.321 9.280 8.230 -0.451 0.000 0.771 210 G N -1.807 106.939 108.800 -0.090 0.000 2.160 210 G HA2 -0.491 nan 3.960 nan 0.000 0.251 210 G HA3 -0.491 nan 3.960 nan 0.000 0.251 210 G C 0.729 175.581 174.900 -0.080 0.000 1.008 210 G CA 0.825 45.887 45.100 -0.064 0.000 0.724 210 G HN 0.187 8.373 8.290 -0.067 0.064 0.514 211 I N 1.480 122.004 120.570 -0.076 0.000 2.315 211 I HA -0.356 nan 4.170 nan 0.000 0.251 211 I C -0.344 175.646 176.117 -0.212 0.000 1.125 211 I CA 2.768 63.975 61.300 -0.155 0.000 1.392 211 I CB -0.101 37.794 38.000 -0.176 0.000 1.065 211 I HN -0.710 7.452 8.210 -0.031 0.029 0.424 212 A N -3.923 118.815 122.820 -0.135 0.000 2.308 212 A HA 0.167 nan 4.320 nan 0.000 0.217 212 A C 0.753 178.298 177.584 -0.065 0.000 1.216 212 A CA 0.412 52.379 52.037 -0.118 0.000 0.864 212 A CB -0.088 18.885 19.000 -0.045 0.000 0.902 212 A HN -0.107 8.335 8.150 -0.067 -0.332 0.499 213 S N 0.669 116.332 115.700 -0.063 0.000 2.414 213 S HA -0.182 nan 4.470 nan 0.000 0.227 213 S C 0.301 174.870 174.600 -0.051 0.000 1.022 213 S CA 2.321 60.493 58.200 -0.046 0.000 0.958 213 S CB 0.354 63.527 63.200 -0.045 0.000 0.797 213 S HN -0.297 7.789 8.310 -0.076 0.178 0.493 214 A N -0.479 122.299 122.820 -0.069 0.000 3.253 214 A HA 0.224 nan 4.320 nan 0.000 0.290 214 A C -2.066 175.479 177.584 -0.064 0.000 0.950 214 A CA -0.817 51.177 52.037 -0.071 0.000 0.986 214 A CB 0.676 19.619 19.000 -0.095 0.000 1.104 214 A HN -0.247 7.852 8.150 -0.085 0.000 0.481 215 A N 0.677 123.475 122.820 -0.037 0.000 2.292 215 A HA 0.526 nan 4.320 nan 0.000 0.319 215 A C -1.447 176.174 177.584 0.062 0.000 1.206 215 A CA -0.983 51.050 52.037 -0.006 0.000 0.835 215 A CB 0.962 19.945 19.000 -0.029 0.000 1.164 215 A HN -0.017 8.115 8.150 -0.030 0.000 0.505 216 S N 1.822 117.595 115.700 0.121 0.000 2.587 216 S HA 0.886 nan 4.470 nan 0.000 0.269 216 S C -2.405 172.369 174.600 0.291 0.000 1.154 216 S CA -0.236 58.074 58.200 0.183 0.000 0.824 216 S CB 2.800 66.086 63.200 0.144 0.000 1.118 216 S HN 0.460 8.841 8.310 0.119 0.000 0.462 217 Y N -5.657 114.676 120.300 0.056 0.000 2.597 217 Y HA 0.660 nan 4.550 nan 0.000 0.340 217 Y C -3.262 172.393 175.900 -0.408 0.000 1.097 217 Y CA -2.487 55.521 58.100 -0.153 0.000 1.037 217 Y CB 1.395 39.806 38.460 -0.081 0.000 1.305 217 Y HN 0.177 8.378 8.280 -0.131 0.000 0.463 218 P HA 0.216 nan 4.420 nan 0.000 0.284 218 P C -1.518 175.675 177.300 -0.180 0.000 1.253 218 P CA -1.046 61.697 63.100 -0.595 0.000 0.800 218 P CB 1.088 32.336 31.700 -0.754 0.000 0.961 219 T N 4.989 119.443 114.554 -0.166 0.000 2.729 219 T HA 0.213 nan 4.350 nan 0.000 0.296 219 T C -0.565 174.111 174.700 -0.040 0.000 0.928 219 T CA 0.852 62.908 62.100 -0.072 0.000 1.045 219 T CB 0.006 68.812 68.868 -0.103 0.000 0.902 219 T HN 0.052 8.071 8.240 -0.189 0.107 0.500 220 V N 0.000 119.910 119.914 -0.007 0.000 2.409 220 V HA 0.000 nan 4.120 nan 0.000 0.244 220 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 220 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 220 V HN 0.000 8.202 8.190 0.020 0.000 0.556