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 1pop_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNQGA LLYSIANQPV SVVLQAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.180 176.117 0.105 0.000 1.063 1 I CA 0.000 61.373 61.300 0.121 0.000 1.566 1 I CB 0.000 38.116 38.000 0.193 0.000 1.214 2 P HA 0.175 nan 4.420 nan 0.000 0.273 2 P C 0.084 177.441 177.300 0.095 0.000 1.250 2 P CA -0.904 62.223 63.100 0.044 0.000 0.793 2 P CB 1.107 32.784 31.700 -0.038 0.000 1.011 3 E N -0.826 119.398 120.200 0.039 0.000 2.072 3 E HA -0.202 nan 4.350 nan 0.000 0.190 3 E C -0.490 175.970 176.600 -0.232 0.000 0.982 3 E CA 1.662 58.030 56.400 -0.053 0.000 0.803 3 E CB 0.621 30.294 29.700 -0.045 0.000 0.755 3 E HN 0.355 8.743 8.360 0.046 0.000 0.453 4 Y N -5.864 114.380 120.300 -0.094 0.000 2.376 4 Y HA 0.218 nan 4.550 nan 0.000 0.340 4 Y C -0.922 174.705 175.900 -0.455 0.000 0.965 4 Y CA -1.030 56.922 58.100 -0.247 0.000 1.078 4 Y CB 2.085 40.459 38.460 -0.144 0.000 1.193 4 Y HN -0.771 7.565 8.280 0.094 0.000 0.452 5 V N 5.144 124.690 119.914 -0.614 0.000 2.656 5 V HA 0.216 nan 4.120 nan 0.000 0.307 5 V C -2.007 173.820 176.094 -0.445 0.000 1.051 5 V CA -1.236 60.666 62.300 -0.662 0.000 0.893 5 V CB 3.382 34.612 31.823 -0.989 0.000 0.999 5 V HN 0.517 8.292 8.190 -0.692 0.000 0.426 6 D N 4.808 124.960 120.400 -0.412 0.000 2.375 6 D HA 0.210 nan 4.640 nan 0.000 0.241 6 D C 0.168 176.330 176.300 -0.229 0.000 1.361 6 D CA -0.751 53.118 54.000 -0.219 0.000 0.995 6 D CB 1.156 41.889 40.800 -0.112 0.000 1.312 6 D HN -0.059 8.003 8.370 -0.513 0.000 0.576 7 W N 5.112 126.399 121.300 -0.021 0.000 2.525 7 W HA -0.279 nan 4.660 nan 0.000 0.259 7 W C 1.098 177.620 176.519 0.005 0.000 1.253 7 W CA 2.416 59.759 57.345 -0.004 0.000 1.262 7 W CB 0.131 29.602 29.460 0.018 0.000 1.122 7 W HN 0.845 9.093 8.180 0.114 0.000 0.607 8 R N -1.852 118.756 120.500 0.180 0.000 2.092 8 R HA -0.385 nan 4.340 nan 0.000 0.231 8 R C 2.903 179.239 176.300 0.061 0.000 1.119 8 R CA 3.611 59.775 56.100 0.107 0.000 0.970 8 R CB -0.589 29.718 30.300 0.012 0.000 0.864 8 R HN -0.284 8.247 8.270 0.140 -0.177 0.440 9 Q N -0.033 119.771 119.800 0.006 0.000 2.224 9 Q HA -0.194 nan 4.340 nan 0.000 0.203 9 Q C 1.630 177.631 176.000 0.001 0.000 0.970 9 Q CA 2.489 58.278 55.803 -0.023 0.000 0.865 9 Q CB -0.201 28.492 28.738 -0.075 0.000 0.922 9 Q HN -0.388 7.981 8.270 -0.015 -0.108 0.445 10 K N -2.778 117.644 120.400 0.036 0.000 2.444 10 K HA 0.022 nan 4.320 nan 0.000 0.193 10 K C 0.032 176.724 176.600 0.153 0.000 1.024 10 K CA -0.217 56.123 56.287 0.088 0.000 1.077 10 K CB 0.169 32.732 32.500 0.105 0.000 0.833 10 K HN -0.530 7.612 8.250 0.047 0.137 0.517 11 G N -2.007 106.872 108.800 0.132 0.000 2.147 11 G HA2 -0.331 nan 3.960 nan 0.000 0.244 11 G HA3 -0.331 nan 3.960 nan 0.000 0.244 11 G C -0.667 174.313 174.900 0.133 0.000 1.005 11 G CA 0.403 45.571 45.100 0.113 0.000 0.713 11 G HN -0.219 7.950 8.290 0.112 0.188 0.515 12 A N -2.305 120.626 122.820 0.186 0.000 2.470 12 A HA 0.269 nan 4.320 nan 0.000 0.251 12 A C -1.244 176.404 177.584 0.107 0.000 1.245 12 A CA -0.514 51.599 52.037 0.126 0.000 0.932 12 A CB 1.010 20.064 19.000 0.090 0.000 1.037 12 A HN -0.296 8.006 8.150 0.252 0.000 0.522 13 V N -1.581 118.417 119.914 0.140 0.000 2.540 13 V HA 0.141 nan 4.120 nan 0.000 0.302 13 V C 0.287 176.456 176.094 0.124 0.000 1.035 13 V CA -0.954 61.433 62.300 0.145 0.000 0.873 13 V CB 1.366 33.315 31.823 0.211 0.000 0.992 13 V HN -0.425 7.854 8.190 0.149 0.000 0.428 14 T N 4.602 119.219 114.554 0.104 0.000 2.824 14 T HA 0.472 nan 4.350 nan 0.000 0.277 14 T C -1.966 172.798 174.700 0.107 0.000 0.975 14 T CA -2.746 59.403 62.100 0.082 0.000 0.966 14 T CB -0.472 68.425 68.868 0.049 0.000 1.054 14 T HN 0.349 8.648 8.240 0.099 0.000 0.533 15 P HA -0.078 nan 4.420 nan 0.000 0.269 15 P C -0.980 176.376 177.300 0.092 0.000 1.211 15 P CA 0.144 63.305 63.100 0.101 0.000 0.781 15 P CB 0.300 32.045 31.700 0.076 0.000 0.877 16 V N -0.001 119.964 119.914 0.084 0.000 2.686 16 V HA -0.022 nan 4.120 nan 0.000 0.295 16 V C 0.233 176.359 176.094 0.053 0.000 1.055 16 V CA 0.403 62.718 62.300 0.026 0.000 1.050 16 V CB -0.336 31.473 31.823 -0.023 0.000 0.984 16 V HN 0.216 8.471 8.190 0.107 0.000 0.482 17 K N 5.161 125.592 120.400 0.051 0.000 2.238 17 K HA 0.265 nan 4.320 nan 0.000 0.239 17 K C -1.894 174.695 176.600 -0.019 0.000 0.987 17 K CA -3.294 53.047 56.287 0.090 0.000 0.857 17 K CB 2.611 35.269 32.500 0.263 0.000 1.154 17 K HN 0.251 8.515 8.250 0.023 0.000 0.439 18 N N 0.242 118.925 118.700 -0.027 0.000 2.399 18 N HA 0.267 nan 4.740 nan 0.000 0.284 18 N C 0.035 175.414 175.510 -0.219 0.000 1.025 18 N CA -0.893 52.100 53.050 -0.095 0.000 0.885 18 N CB 1.669 40.173 38.487 0.028 0.000 1.339 18 N HN -0.068 8.354 8.380 0.070 0.000 0.487 19 Q N 3.318 122.826 119.800 -0.488 0.000 2.378 19 Q HA -0.044 nan 4.340 nan 0.000 0.205 19 Q C 1.026 177.087 176.000 0.102 0.000 0.954 19 Q CA 0.802 56.321 55.803 -0.473 0.000 0.901 19 Q CB 0.751 29.084 28.738 -0.676 0.000 0.981 19 Q HN 0.427 8.461 8.270 -0.394 0.000 0.483 20 G N 0.803 109.628 108.800 0.042 0.000 2.562 20 G HA2 -0.362 nan 3.960 nan 0.000 0.250 20 G HA3 -0.362 nan 3.960 nan 0.000 0.250 20 G C -1.476 173.426 174.900 0.005 0.000 1.269 20 G CA -0.104 45.026 45.100 0.050 0.000 0.919 20 G HN -0.232 8.312 8.290 -0.026 -0.269 0.574 21 S N 0.955 116.660 115.700 0.009 0.000 2.447 21 S HA -0.132 nan 4.470 nan 0.000 0.233 21 S C 0.127 174.747 174.600 0.033 0.000 1.006 21 S CA 0.642 58.838 58.200 -0.007 0.000 0.957 21 S CB 0.142 63.339 63.200 -0.006 0.000 0.773 21 S HN -0.023 8.296 8.310 0.016 0.000 0.507 22 c N 2.649 121.300 118.600 0.085 0.000 2.632 22 c HA 0.002 nan 4.570 nan 0.000 0.415 22 c C 1.011 175.191 174.090 0.149 0.000 1.332 22 c CA -0.298 56.111 56.329 0.132 0.000 1.874 22 c CB 0.296 42.921 42.510 0.192 0.000 2.596 22 c HN -0.498 7.724 8.230 0.101 0.068 0.590 23 G N 7.442 116.342 108.800 0.166 0.000 3.213 23 G HA2 0.104 nan 3.960 nan 0.000 0.263 23 G HA3 0.104 nan 3.960 nan 0.000 0.263 23 G C -1.137 173.941 174.900 0.298 0.000 0.829 23 G CA 0.014 45.237 45.100 0.205 0.000 1.983 23 G HN 0.410 8.709 8.290 0.157 0.086 0.616 24 S N 0.021 115.833 115.700 0.187 0.000 2.582 24 S HA 0.265 nan 4.470 nan 0.000 0.234 24 S C 1.261 175.748 174.600 -0.187 0.000 0.961 24 S CA -0.244 57.928 58.200 -0.047 0.000 0.953 24 S CB 0.626 63.906 63.200 0.134 0.000 0.800 24 S HN -0.224 8.131 8.310 0.158 0.050 0.471 25 C N -0.578 118.738 119.300 0.026 0.000 2.411 25 C HA -0.106 nan 4.460 nan 0.000 0.279 25 C C 1.928 176.907 174.990 -0.020 0.000 1.288 25 C CA 1.770 60.778 59.018 -0.018 0.000 1.764 25 C CB -1.775 25.945 27.740 -0.032 0.000 1.974 25 C HN 0.419 8.678 8.230 0.158 0.065 0.498 26 W N 0.534 121.830 121.300 -0.007 0.000 2.363 26 W HA -0.352 nan 4.660 nan 0.000 0.296 26 W C 1.321 177.821 176.519 -0.031 0.000 1.212 26 W CA 1.459 58.776 57.345 -0.046 0.000 1.260 26 W CB -1.374 28.028 29.460 -0.097 0.000 1.131 26 W HN -0.490 7.855 8.180 0.311 0.022 0.530 27 A N 0.998 123.352 122.820 -0.777 0.000 1.872 27 A HA -0.266 nan 4.320 nan 0.000 0.214 27 A C 1.957 179.296 177.584 -0.407 0.000 1.187 27 A CA 2.674 54.268 52.037 -0.738 0.000 0.614 27 A CB -0.889 17.398 19.000 -1.188 0.000 0.826 27 A HN -0.268 6.940 8.150 -1.377 0.116 0.442 28 F N -1.807 117.898 119.950 -0.407 0.000 2.126 28 F HA -0.438 nan 4.527 nan 0.000 0.299 28 F C 1.967 177.657 175.800 -0.183 0.000 1.096 28 F CA 4.219 62.049 58.000 -0.283 0.000 1.255 28 F CB -0.348 38.481 39.000 -0.284 0.000 0.997 28 F HN -0.367 7.906 8.300 -0.043 0.000 0.479 29 S N -1.080 114.631 115.700 0.018 0.000 2.348 29 S HA -0.399 nan 4.470 nan 0.000 0.221 29 S C 1.851 176.460 174.600 0.015 0.000 1.033 29 S CA 3.548 61.754 58.200 0.010 0.000 1.010 29 S CB -0.123 63.083 63.200 0.011 0.000 0.891 29 S HN 0.172 8.480 8.310 0.013 0.010 0.442 30 A N 0.886 123.707 122.820 0.001 0.000 1.883 30 A HA -0.277 nan 4.320 nan 0.000 0.217 30 A C 1.989 179.550 177.584 -0.037 0.000 1.186 30 A CA 3.074 55.108 52.037 -0.004 0.000 0.624 30 A CB -0.765 18.227 19.000 -0.014 0.000 0.822 30 A HN -0.505 7.644 8.150 -0.002 0.000 0.444 31 V N -0.759 119.106 119.914 -0.083 0.000 2.332 31 V HA -0.439 nan 4.120 nan 0.000 0.248 31 V C 1.638 177.732 176.094 0.001 0.000 1.055 31 V CA 4.703 66.964 62.300 -0.065 0.000 1.038 31 V CB -0.759 30.976 31.823 -0.147 0.000 0.651 31 V HN -0.130 7.983 8.190 -0.127 0.000 0.450 32 V N -2.526 117.393 119.914 0.007 0.000 2.626 32 V HA -0.328 nan 4.120 nan 0.000 0.252 32 V C 0.998 177.105 176.094 0.022 0.000 1.067 32 V CA 4.112 66.433 62.300 0.035 0.000 1.081 32 V CB -0.690 31.164 31.823 0.051 0.000 0.686 32 V HN -0.250 7.937 8.190 -0.006 0.000 0.468 33 T N -0.055 114.507 114.554 0.014 0.000 2.857 33 T HA -0.232 nan 4.350 nan 0.000 0.266 33 T C 1.628 176.314 174.700 -0.023 0.000 1.048 33 T CA 3.498 65.598 62.100 0.000 0.000 1.139 33 T CB -0.759 68.136 68.868 0.045 0.000 0.874 33 T HN -0.481 7.655 8.240 0.017 0.114 0.455 34 I N 2.643 123.195 120.570 -0.029 0.000 2.179 34 I HA -0.600 nan 4.170 nan 0.000 0.242 34 I C 1.525 177.641 176.117 -0.002 0.000 1.088 34 I CA 4.635 65.888 61.300 -0.078 0.000 1.357 34 I CB -0.297 37.601 38.000 -0.170 0.000 1.051 34 I HN -0.344 7.853 8.210 -0.022 0.000 0.409 35 E N -1.074 119.195 120.200 0.116 0.000 2.118 35 E HA -0.418 nan 4.350 nan 0.000 0.195 35 E C 2.966 179.613 176.600 0.077 0.000 0.992 35 E CA 3.333 59.857 56.400 0.207 0.000 0.804 35 E CB -0.453 29.348 29.700 0.168 0.000 0.741 35 E HN 0.331 8.751 8.360 0.100 0.000 0.458 36 G N -0.701 108.088 108.800 -0.018 0.000 2.394 36 G HA2 -0.190 nan 3.960 nan 0.000 0.214 36 G HA3 -0.190 nan 3.960 nan 0.000 0.214 36 G C 1.027 175.824 174.900 -0.172 0.000 1.176 36 G CA 1.582 46.599 45.100 -0.139 0.000 0.786 36 G HN -0.366 7.827 8.290 -0.013 0.089 0.533 37 I N 2.625 123.118 120.570 -0.128 0.000 2.315 37 I HA -0.257 nan 4.170 nan 0.000 0.248 37 I C 1.287 177.370 176.117 -0.057 0.000 1.117 37 I CA 1.259 62.493 61.300 -0.110 0.000 1.404 37 I CB 0.101 38.060 38.000 -0.068 0.000 1.071 37 I HN 0.055 8.208 8.210 -0.095 0.000 0.419 38 I N -0.128 120.435 120.570 -0.013 0.000 2.226 38 I HA -0.562 nan 4.170 nan 0.000 0.245 38 I C 1.888 178.030 176.117 0.042 0.000 1.100 38 I CA 2.887 64.210 61.300 0.038 0.000 1.374 38 I CB -1.650 36.431 38.000 0.136 0.000 1.057 38 I HN 0.013 8.219 8.210 -0.006 0.000 0.413 39 K N 0.445 120.865 120.400 0.033 0.000 2.032 39 K HA -0.270 nan 4.320 nan 0.000 0.209 39 K C 2.880 179.487 176.600 0.011 0.000 1.048 39 K CA 2.707 59.011 56.287 0.029 0.000 0.927 39 K CB -0.542 31.972 32.500 0.024 0.000 0.712 39 K HN -0.758 7.512 8.250 0.033 0.000 0.441 40 I N -0.585 119.960 120.570 -0.042 0.000 2.252 40 I HA -0.426 nan 4.170 nan 0.000 0.245 40 I C 2.335 178.453 176.117 0.001 0.000 1.102 40 I CA 3.118 64.399 61.300 -0.032 0.000 1.385 40 I CB -0.022 37.897 38.000 -0.135 0.000 1.064 40 I HN -0.350 7.807 8.210 -0.088 0.000 0.414 41 R N -2.295 118.203 120.500 -0.005 0.000 2.127 41 R HA -0.033 nan 4.340 nan 0.000 0.217 41 R C 1.861 178.174 176.300 0.021 0.000 1.074 41 R CA 1.727 57.831 56.100 0.008 0.000 0.991 41 R CB 0.225 30.526 30.300 0.001 0.000 0.895 41 R HN -0.087 8.172 8.270 -0.018 0.000 0.450 42 T N -9.885 104.687 114.554 0.030 0.000 2.975 42 T HA 0.336 nan 4.350 nan 0.000 0.257 42 T C 1.335 176.060 174.700 0.043 0.000 1.003 42 T CA -0.120 62.003 62.100 0.038 0.000 0.932 42 T CB 1.311 70.209 68.868 0.050 0.000 1.087 42 T HN 0.092 8.351 8.240 0.031 0.000 0.512 43 G N 3.259 112.085 108.800 0.044 0.000 2.179 43 G HA2 -0.438 nan 3.960 nan 0.000 0.260 43 G HA3 -0.438 nan 3.960 nan 0.000 0.260 43 G C -1.224 173.705 174.900 0.048 0.000 0.977 43 G CA 0.164 45.291 45.100 0.046 0.000 0.641 43 G HN 0.133 8.354 8.290 0.041 0.093 0.533 44 N N 0.685 119.419 118.700 0.058 0.000 2.425 44 N HA 0.262 nan 4.740 nan 0.000 0.268 44 N C -1.495 174.053 175.510 0.064 0.000 0.991 44 N CA -0.482 52.603 53.050 0.059 0.000 0.931 44 N CB 1.376 39.910 38.487 0.079 0.000 1.130 44 N HN -0.543 7.831 8.380 0.063 0.044 0.493 45 L N 4.327 125.573 121.223 0.038 0.000 2.257 45 L HA 0.094 nan 4.340 nan 0.000 0.290 45 L C -1.209 175.650 176.870 -0.019 0.000 1.044 45 L CA -0.606 54.252 54.840 0.029 0.000 0.810 45 L CB 0.602 42.676 42.059 0.025 0.000 1.193 45 L HN 0.230 8.475 8.230 0.024 0.000 0.425 46 N N 4.450 123.124 118.700 -0.043 0.000 2.284 46 N HA 0.194 nan 4.740 nan 0.000 0.289 46 N C -1.999 173.304 175.510 -0.345 0.000 1.179 46 N CA -1.145 51.770 53.050 -0.224 0.000 0.774 46 N CB 3.530 41.858 38.487 -0.264 0.000 1.548 46 N HN 0.146 8.544 8.380 0.029 0.000 0.473 47 Q N 0.215 119.794 119.800 -0.370 0.000 2.257 47 Q HA 0.220 nan 4.340 nan 0.000 0.255 47 Q C -0.861 174.904 176.000 -0.390 0.000 0.920 47 Q CA -0.583 55.063 55.803 -0.262 0.000 0.927 47 Q CB 1.872 30.541 28.738 -0.115 0.000 1.229 47 Q HN 0.259 8.337 8.270 -0.320 0.000 0.433 48 Y N 3.120 123.450 120.300 0.050 0.000 2.602 48 Y HA 0.436 nan 4.550 nan 0.000 0.330 48 Y C -0.650 175.216 175.900 -0.057 0.000 1.114 48 Y CA -1.889 56.230 58.100 0.032 0.000 1.182 48 Y CB 2.702 41.155 38.460 -0.012 0.000 1.305 48 Y HN 0.074 8.640 8.280 0.056 -0.253 0.502 49 S N 1.045 116.820 115.700 0.126 0.000 2.411 49 S HA 0.039 nan 4.470 nan 0.000 0.294 49 S C 0.689 175.153 174.600 -0.227 0.000 1.115 49 S CA -1.282 56.883 58.200 -0.058 0.000 1.071 49 S CB 0.208 63.383 63.200 -0.043 0.000 0.967 49 S HN -0.151 8.301 8.310 0.236 0.000 0.488 50 E N 8.647 128.625 120.200 -0.370 0.000 2.107 50 E HA -0.286 nan 4.350 nan 0.000 0.191 50 E C 1.672 178.043 176.600 -0.382 0.000 0.982 50 E CA 3.523 59.583 56.400 -0.567 0.000 0.809 50 E CB -0.259 28.729 29.700 -1.188 0.000 0.756 50 E HN 0.583 8.724 8.360 -0.364 0.000 0.459 51 Q N -0.368 119.323 119.800 -0.182 0.000 2.112 51 Q HA -0.375 nan 4.340 nan 0.000 0.206 51 Q C 2.038 177.822 176.000 -0.361 0.000 0.987 51 Q CA 3.155 58.908 55.803 -0.082 0.000 0.858 51 Q CB -0.503 28.285 28.738 0.083 0.000 0.905 51 Q HN 0.197 8.389 8.270 -0.130 0.000 0.420 52 E N -0.443 119.313 120.200 -0.739 0.000 2.110 52 E HA -0.330 nan 4.350 nan 0.000 0.193 52 E C 2.030 178.427 176.600 -0.338 0.000 0.988 52 E CA 3.368 59.231 56.400 -0.894 0.000 0.804 52 E CB -0.727 28.483 29.700 -0.817 0.000 0.745 52 E HN -0.240 7.729 8.360 -0.606 0.028 0.458 53 L N -1.451 119.610 121.223 -0.270 0.000 2.109 53 L HA -0.197 nan 4.340 nan 0.000 0.207 53 L C 2.366 179.208 176.870 -0.046 0.000 1.086 53 L CA 2.747 57.500 54.840 -0.146 0.000 0.760 53 L CB -0.343 41.586 42.059 -0.217 0.000 0.910 53 L HN -0.517 7.442 8.230 -0.324 0.076 0.437 54 L N -0.824 120.299 121.223 -0.167 0.000 2.042 54 L HA -0.497 nan 4.340 nan 0.000 0.210 54 L C 1.129 178.076 176.870 0.127 0.000 1.076 54 L CA 3.085 57.932 54.840 0.010 0.000 0.749 54 L CB -0.127 41.927 42.059 -0.009 0.000 0.893 54 L HN 0.109 8.177 8.230 -0.269 0.000 0.432 55 D N -4.068 116.358 120.400 0.045 0.000 2.183 55 D HA -0.012 nan 4.640 nan 0.000 0.205 55 D C 2.295 178.603 176.300 0.014 0.000 0.962 55 D CA 2.769 56.804 54.000 0.058 0.000 0.849 55 D CB 0.637 41.501 40.800 0.108 0.000 0.978 55 D HN -0.185 8.168 8.370 -0.028 0.000 0.488 56 c N -2.988 115.607 118.600 -0.007 0.000 2.735 56 c HA 0.129 nan 4.570 nan 0.000 0.271 56 c C -0.348 173.718 174.090 -0.040 0.000 1.281 56 c CA -0.036 56.263 56.329 -0.050 0.000 1.719 56 c CB 0.151 42.624 42.510 -0.062 0.000 2.024 56 c HN -0.134 8.085 8.230 -0.019 0.000 0.566 57 D N 1.148 121.568 120.400 0.033 0.000 2.383 57 D HA -0.023 nan 4.640 nan 0.000 0.245 57 D C 0.242 176.501 176.300 -0.070 0.000 1.263 57 D CA -0.210 53.796 54.000 0.010 0.000 0.936 57 D CB -0.312 40.560 40.800 0.119 0.000 1.053 57 D HN -0.293 8.135 8.370 0.097 0.000 0.507 58 R N 5.038 125.473 120.500 -0.109 0.000 2.335 58 R HA 0.043 nan 4.340 nan 0.000 0.223 58 R C 0.948 177.116 176.300 -0.221 0.000 0.940 58 R CA -0.396 55.609 56.100 -0.158 0.000 1.086 58 R CB -0.618 29.607 30.300 -0.125 0.000 1.073 58 R HN -0.073 8.141 8.270 -0.092 0.000 0.504 59 R N -1.826 118.542 120.500 -0.221 0.000 2.189 59 R HA 0.030 nan 4.340 nan 0.000 0.203 59 R C -0.286 175.838 176.300 -0.294 0.000 1.012 59 R CA 1.052 57.018 56.100 -0.223 0.000 1.015 59 R CB 0.672 30.853 30.300 -0.199 0.000 0.938 59 R HN -0.508 7.828 8.270 -0.193 -0.182 0.472 60 S N -2.425 113.019 115.700 -0.426 0.000 2.645 60 S HA 0.040 nan 4.470 nan 0.000 0.266 60 S C -0.038 174.246 174.600 -0.527 0.000 1.258 60 S CA -0.067 57.762 58.200 -0.619 0.000 0.990 60 S CB 1.071 63.477 63.200 -1.324 0.000 0.967 60 S HN -0.785 7.432 8.310 -0.380 -0.136 0.556 61 Y N 0.636 120.727 120.300 -0.349 0.000 2.781 61 Y HA 0.175 nan 4.550 nan 0.000 0.326 61 Y C -0.210 175.693 175.900 0.005 0.000 1.019 61 Y CA -1.602 56.419 58.100 -0.131 0.000 1.372 61 Y CB -0.988 37.394 38.460 -0.131 0.000 1.260 61 Y HN 0.343 8.489 8.280 -0.223 0.000 0.546 62 G N 0.810 109.740 108.800 0.216 0.000 2.611 62 G HA2 -0.569 nan 3.960 nan 0.000 0.301 62 G HA3 -0.569 nan 3.960 nan 0.000 0.301 62 G C 0.814 175.962 174.900 0.412 0.000 1.233 62 G CA 1.237 46.541 45.100 0.340 0.000 0.993 62 G HN -0.100 8.210 8.290 0.140 0.064 0.553 63 c N 2.923 121.686 118.600 0.271 0.000 2.466 63 c HA -0.141 nan 4.570 nan 0.000 0.283 63 c C 1.710 175.919 174.090 0.197 0.000 1.472 63 c CA 1.379 57.848 56.329 0.233 0.000 1.765 63 c CB -1.489 41.113 42.510 0.153 0.000 1.724 63 c HN 0.139 8.497 8.230 0.212 0.000 0.560 64 N N -0.712 118.094 118.700 0.177 0.000 2.336 64 N HA -0.045 nan 4.740 nan 0.000 0.189 64 N C -0.190 175.351 175.510 0.051 0.000 1.113 64 N CA 0.759 53.867 53.050 0.097 0.000 0.858 64 N CB 0.774 39.301 38.487 0.068 0.000 0.970 64 N HN 0.231 8.562 8.380 0.206 0.173 0.471 65 G N -2.489 106.379 108.800 0.114 0.000 2.392 65 G HA2 -0.150 nan 3.960 nan 0.000 0.677 65 G HA3 -0.150 nan 3.960 nan 0.000 0.677 65 G C -2.742 171.871 174.900 -0.477 0.000 1.334 65 G CA -0.343 44.729 45.100 -0.046 0.000 0.961 65 G HN -0.556 7.834 8.290 0.253 0.052 0.616 66 G N -1.121 107.041 108.800 -1.064 0.000 2.494 66 G HA2 0.539 nan 3.960 nan 0.000 0.308 66 G HA3 0.539 nan 3.960 nan 0.000 0.308 66 G C -2.084 171.929 174.900 -1.479 0.000 1.263 66 G CA 0.294 44.345 45.100 -1.749 0.000 0.840 66 G HN -0.237 7.631 8.290 -0.703 0.000 0.479 67 Y N -1.745 117.996 120.300 -0.932 0.000 2.331 67 Y HA 0.460 nan 4.550 nan 0.000 0.334 67 Y C -1.810 173.783 175.900 -0.510 0.000 0.960 67 Y CA -2.765 54.906 58.100 -0.716 0.000 1.130 67 Y CB 1.413 39.096 38.460 -1.295 0.000 1.164 67 Y HN -0.050 7.453 8.280 -1.295 0.000 0.458 68 P HA -0.230 nan 4.420 nan 0.000 0.215 68 P C 0.545 177.783 177.300 -0.104 0.000 1.157 68 P CA 3.140 66.272 63.100 0.053 0.000 0.874 68 P CB 0.012 31.808 31.700 0.161 0.000 0.790 69 W N -5.458 115.665 121.300 -0.294 0.000 2.363 69 W HA -0.117 nan 4.660 nan 0.000 0.296 69 W C 1.125 177.481 176.519 -0.272 0.000 1.212 69 W CA 2.312 59.309 57.345 -0.579 0.000 1.260 69 W CB -1.839 26.913 29.460 -1.180 0.000 1.131 69 W HN 0.064 8.093 8.180 -0.253 0.000 0.530 70 S N 2.389 117.666 115.700 -0.704 0.000 2.383 70 S HA -0.295 nan 4.470 nan 0.000 0.227 70 S C 1.926 176.423 174.600 -0.171 0.000 1.026 70 S CA 3.653 61.580 58.200 -0.456 0.000 0.981 70 S CB -0.750 62.067 63.200 -0.638 0.000 0.818 70 S HN -0.749 6.711 8.310 -1.416 0.000 0.472 71 A N 1.973 124.742 122.820 -0.085 0.000 1.933 71 A HA -0.207 nan 4.320 nan 0.000 0.218 71 A C 2.069 179.642 177.584 -0.019 0.000 1.175 71 A CA 3.069 55.134 52.037 0.045 0.000 0.628 71 A CB -0.846 18.256 19.000 0.170 0.000 0.814 71 A HN -0.458 7.614 8.150 -0.129 0.000 0.444 72 L N -2.467 118.735 121.223 -0.035 0.000 2.109 72 L HA -0.418 nan 4.340 nan 0.000 0.207 72 L C 2.194 179.036 176.870 -0.047 0.000 1.086 72 L CA 2.708 57.524 54.840 -0.040 0.000 0.760 72 L CB -0.290 41.756 42.059 -0.022 0.000 0.910 72 L HN -0.212 7.990 8.230 -0.044 0.002 0.437 73 Q N -0.209 119.573 119.800 -0.029 0.000 2.079 73 Q HA -0.326 nan 4.340 nan 0.000 0.200 73 Q C 2.478 178.457 176.000 -0.034 0.000 0.974 73 Q CA 3.242 59.032 55.803 -0.022 0.000 0.840 73 Q CB 0.095 28.851 28.738 0.031 0.000 0.898 73 Q HN -0.239 7.936 8.270 -0.025 0.080 0.430 74 L N -0.577 120.643 121.223 -0.006 0.000 2.042 74 L HA -0.344 nan 4.340 nan 0.000 0.210 74 L C 2.017 178.880 176.870 -0.011 0.000 1.076 74 L CA 3.672 58.545 54.840 0.055 0.000 0.749 74 L CB -0.132 41.954 42.059 0.046 0.000 0.893 74 L HN 0.157 8.379 8.230 -0.013 0.000 0.432 75 V N -3.661 116.202 119.914 -0.085 0.000 2.759 75 V HA -0.321 nan 4.120 nan 0.000 0.256 75 V C 1.787 177.765 176.094 -0.193 0.000 1.080 75 V CA 3.720 65.919 62.300 -0.168 0.000 1.101 75 V CB -1.402 30.314 31.823 -0.178 0.000 0.698 75 V HN -0.324 7.744 8.190 -0.071 0.080 0.477 76 A N -0.411 122.316 122.820 -0.154 0.000 1.984 76 A HA -0.080 nan 4.320 nan 0.000 0.214 76 A C 1.174 178.630 177.584 -0.214 0.000 1.173 76 A CA 2.615 54.556 52.037 -0.161 0.000 0.673 76 A CB -0.251 18.678 19.000 -0.119 0.000 0.830 76 A HN -0.434 7.505 8.150 -0.119 0.140 0.453 77 Q N -3.683 115.959 119.800 -0.262 0.000 2.187 77 Q HA -0.220 nan 4.340 nan 0.000 0.199 77 Q C 2.263 177.820 176.000 -0.738 0.000 0.957 77 Q CA 2.866 58.372 55.803 -0.495 0.000 0.857 77 Q CB 0.879 29.269 28.738 -0.580 0.000 0.929 77 Q HN -0.098 8.058 8.270 -0.189 0.000 0.453 78 Y N -4.623 115.527 120.300 -0.249 0.000 2.921 78 Y HA -0.032 nan 4.550 nan 0.000 0.246 78 Y C -0.129 175.243 175.900 -0.880 0.000 1.030 78 Y CA 0.445 58.301 58.100 -0.406 0.000 1.338 78 Y CB 3.309 41.572 38.460 -0.329 0.000 1.493 78 Y HN -0.077 8.061 8.280 -0.237 0.000 0.452 79 G N -1.923 106.430 108.800 -0.746 0.000 2.315 79 G HA2 -0.094 nan 3.960 nan 0.000 0.296 79 G HA3 -0.094 nan 3.960 nan 0.000 0.296 79 G C -2.197 172.282 174.900 -0.702 0.000 1.289 79 G CA -0.377 44.223 45.100 -0.834 0.000 0.996 79 G HN -0.818 7.202 8.290 -0.449 0.000 0.487 80 I N -0.646 119.705 120.570 -0.364 0.000 2.918 80 I HA 0.454 nan 4.170 nan 0.000 0.301 80 I C -2.391 173.738 176.117 0.020 0.000 1.312 80 I CA -1.304 59.955 61.300 -0.067 0.000 1.007 80 I CB 4.360 42.245 38.000 -0.190 0.000 1.281 80 I HN 0.323 8.328 8.210 -0.342 0.000 0.440 81 H N 4.044 123.232 119.070 0.196 0.000 2.508 81 H HA 0.561 nan 4.556 nan 0.000 0.344 81 H C -0.669 174.773 175.328 0.189 0.000 1.192 81 H CA -0.899 55.230 56.048 0.135 0.000 1.290 81 H CB 2.577 32.466 29.762 0.211 0.000 1.571 81 H HN 0.140 8.827 8.280 0.312 -0.220 0.555 82 Y N -1.146 119.367 120.300 0.355 0.000 2.457 82 Y HA -0.184 nan 4.550 nan 0.000 0.341 82 Y C 1.152 177.132 175.900 0.133 0.000 1.240 82 Y CA 0.968 59.151 58.100 0.137 0.000 1.437 82 Y CB -0.029 38.457 38.460 0.043 0.000 1.328 82 Y HN 0.159 8.479 8.280 0.067 0.000 0.588 83 R N 3.592 124.220 120.500 0.213 0.000 2.120 83 R HA -0.414 nan 4.340 nan 0.000 0.234 83 R C 1.196 177.584 176.300 0.147 0.000 1.123 83 R CA 2.962 59.140 56.100 0.131 0.000 0.975 83 R CB -0.155 30.169 30.300 0.040 0.000 0.866 83 R HN 0.270 8.520 8.270 0.138 0.102 0.446 84 N N -3.359 115.421 118.700 0.134 0.000 2.120 84 N HA -0.155 nan 4.740 nan 0.000 0.188 84 N C 1.109 176.699 175.510 0.134 0.000 1.024 84 N CA 2.485 55.595 53.050 0.100 0.000 0.852 84 N CB 0.196 38.710 38.487 0.044 0.000 1.003 84 N HN 0.304 8.744 8.380 0.119 0.011 0.424 85 T N -4.917 109.760 114.554 0.205 0.000 3.043 85 T HA -0.048 nan 4.350 nan 0.000 0.263 85 T C -0.558 174.237 174.700 0.158 0.000 1.094 85 T CA 1.745 63.945 62.100 0.167 0.000 1.127 85 T CB 0.924 69.925 68.868 0.221 0.000 0.905 85 T HN -0.476 7.810 8.240 0.279 0.122 0.490 86 Y N 2.651 122.986 120.300 0.059 0.000 2.535 86 Y HA 0.487 nan 4.550 nan 0.000 0.351 86 Y C -2.922 173.011 175.900 0.055 0.000 1.050 86 Y CA -4.242 53.875 58.100 0.029 0.000 1.168 86 Y CB 0.870 39.340 38.460 0.017 0.000 1.116 86 Y HN -0.648 7.685 8.280 0.306 0.131 0.654 87 P HA -0.103 nan 4.420 nan 0.000 0.272 87 P C -1.816 175.619 177.300 0.224 0.000 1.240 87 P CA -0.665 62.553 63.100 0.197 0.000 0.791 87 P CB 0.854 32.632 31.700 0.130 0.000 0.978 88 Y N 0.662 121.001 120.300 0.065 0.000 2.393 88 Y HA -0.066 nan 4.550 nan 0.000 0.338 88 Y C -0.754 175.191 175.900 0.076 0.000 1.029 88 Y CA 0.085 58.218 58.100 0.056 0.000 1.239 88 Y CB 0.499 38.993 38.460 0.056 0.000 1.170 88 Y HN -0.035 8.417 8.280 0.288 0.000 0.515 89 E N 6.654 126.568 120.200 -0.477 0.000 2.413 89 E HA 0.092 nan 4.350 nan 0.000 0.203 89 E C 0.379 176.642 176.600 -0.562 0.000 0.957 89 E CA -0.159 56.015 56.400 -0.376 0.000 0.950 89 E CB 1.524 31.129 29.700 -0.159 0.000 0.957 89 E HN 0.863 9.374 8.360 -0.417 -0.401 0.497 90 G N -1.094 107.104 108.800 -1.003 0.000 2.159 90 G HA2 -0.406 nan 3.960 nan 0.000 0.256 90 G HA3 -0.406 nan 3.960 nan 0.000 0.256 90 G C -1.261 173.546 174.900 -0.155 0.000 0.977 90 G CA 0.491 45.258 45.100 -0.555 0.000 0.652 90 G HN -0.399 7.283 8.290 -1.354 -0.205 0.531 91 V N -2.821 117.016 119.914 -0.129 0.000 2.971 91 V HA 0.147 nan 4.120 nan 0.000 0.309 91 V C -1.610 174.493 176.094 0.015 0.000 1.130 91 V CA -2.235 60.052 62.300 -0.022 0.000 0.964 91 V CB 3.480 35.291 31.823 -0.021 0.000 1.029 91 V HN -0.729 7.289 8.190 -0.197 0.054 0.427 92 Q N 3.483 123.319 119.800 0.061 0.000 2.286 92 Q HA 0.067 nan 4.340 nan 0.000 0.257 92 Q C -0.928 175.118 176.000 0.078 0.000 0.941 92 Q CA 0.491 56.345 55.803 0.085 0.000 0.912 92 Q CB 0.885 29.688 28.738 0.108 0.000 1.192 92 Q HN 0.192 8.502 8.270 0.067 0.000 0.410 93 R N 6.143 126.701 120.500 0.097 0.000 3.076 93 R HA 0.272 nan 4.340 nan 0.000 0.239 93 R C -1.874 174.525 176.300 0.165 0.000 1.392 93 R CA -1.737 54.436 56.100 0.121 0.000 1.044 93 R CB 2.589 32.960 30.300 0.119 0.000 1.389 93 R HN 0.113 8.745 8.270 0.107 -0.298 0.498 94 Y N -0.268 120.056 120.300 0.039 0.000 2.397 94 Y HA -0.052 nan 4.550 nan 0.000 0.335 94 Y C -0.796 175.144 175.900 0.067 0.000 1.213 94 Y CA 0.156 58.276 58.100 0.033 0.000 1.391 94 Y CB 1.719 40.183 38.460 0.006 0.000 1.293 94 Y HN -0.128 8.317 8.280 0.274 0.000 0.557 95 c N 7.939 126.374 118.600 -0.276 0.000 2.610 95 c HA -0.007 nan 4.570 nan 0.000 0.382 95 c C 0.091 174.169 174.090 -0.019 0.000 1.287 95 c CA -0.725 55.536 56.329 -0.113 0.000 1.640 95 c CB -1.315 41.056 42.510 -0.233 0.000 2.335 95 c HN 0.731 8.571 8.230 -0.651 0.000 0.577 96 R N 8.094 128.701 120.500 0.178 0.000 2.586 96 R HA 0.167 nan 4.340 nan 0.000 0.306 96 R C 0.715 176.997 176.300 -0.030 0.000 1.079 96 R CA -0.654 55.468 56.100 0.036 0.000 1.083 96 R CB -0.670 29.524 30.300 -0.176 0.000 1.306 96 R HN 0.326 8.801 8.270 0.341 0.000 0.567 97 S N 0.625 116.407 115.700 0.138 0.000 2.368 97 S HA -0.275 nan 4.470 nan 0.000 0.225 97 S C 1.723 176.276 174.600 -0.078 0.000 1.030 97 S CA 3.669 61.925 58.200 0.092 0.000 0.999 97 S CB -0.038 63.297 63.200 0.226 0.000 0.844 97 S HN -0.241 8.103 8.310 0.162 0.063 0.459 98 R N 0.677 121.150 120.500 -0.046 0.000 2.096 98 R HA -0.210 nan 4.340 nan 0.000 0.235 98 R C 2.522 178.777 176.300 -0.074 0.000 1.127 98 R CA 2.857 58.925 56.100 -0.055 0.000 0.968 98 R CB -0.874 29.418 30.300 -0.015 0.000 0.861 98 R HN 0.416 8.678 8.270 -0.013 0.000 0.440 99 E N -0.660 119.487 120.200 -0.089 0.000 2.268 99 E HA -0.189 nan 4.350 nan 0.000 0.195 99 E C 0.976 177.479 176.600 -0.161 0.000 0.995 99 E CA 2.050 58.385 56.400 -0.109 0.000 0.836 99 E CB -0.519 29.111 29.700 -0.116 0.000 0.763 99 E HN -0.273 8.013 8.360 -0.079 0.027 0.491 100 K N -3.787 116.461 120.400 -0.252 0.000 2.374 100 K HA 0.074 nan 4.320 nan 0.000 0.196 100 K C 0.300 176.825 176.600 -0.125 0.000 1.023 100 K CA -1.099 55.001 56.287 -0.312 0.000 1.103 100 K CB -0.109 31.979 32.500 -0.687 0.000 0.848 100 K HN -0.475 7.440 8.250 -0.272 0.171 0.528 101 G N 0.478 109.250 108.800 -0.046 0.000 2.584 101 G HA2 -0.298 nan 3.960 nan 0.000 0.229 101 G HA3 -0.298 nan 3.960 nan 0.000 0.229 101 G C -2.544 172.405 174.900 0.082 0.000 1.320 101 G CA -0.541 44.576 45.100 0.028 0.000 0.891 101 G HN -0.734 7.445 8.290 -0.089 0.057 0.573 102 P HA 0.009 nan 4.420 nan 0.000 0.268 102 P C -1.225 175.907 177.300 -0.281 0.000 1.205 102 P CA 0.132 63.176 63.100 -0.095 0.000 0.771 102 P CB 0.409 32.096 31.700 -0.022 0.000 0.858 103 Y N 0.442 120.568 120.300 -0.291 0.000 2.578 103 Y HA -0.236 nan 4.550 nan 0.000 0.339 103 Y C 0.524 176.179 175.900 -0.409 0.000 1.231 103 Y CA 1.007 58.761 58.100 -0.577 0.000 1.461 103 Y CB 0.173 38.440 38.460 -0.322 0.000 1.323 103 Y HN -0.211 7.935 8.280 -0.224 0.000 0.590 104 A N 4.248 126.881 122.820 -0.311 0.000 1.984 104 A HA 0.017 nan 4.320 nan 0.000 0.214 104 A C -1.063 176.422 177.584 -0.164 0.000 1.173 104 A CA 0.995 52.817 52.037 -0.358 0.000 0.673 104 A CB 0.839 19.256 19.000 -0.971 0.000 0.830 104 A HN 0.568 8.385 8.150 -0.384 0.102 0.453 105 A N -2.641 120.069 122.820 -0.183 0.000 2.587 105 A HA 0.384 nan 4.320 nan 0.000 0.293 105 A C -2.721 174.719 177.584 -0.240 0.000 1.087 105 A CA -0.169 51.747 52.037 -0.202 0.000 0.692 105 A CB 2.594 21.374 19.000 -0.367 0.000 1.291 105 A HN -0.467 7.556 8.150 -0.213 0.000 0.407 106 K N -0.002 120.279 120.400 -0.200 0.000 2.543 106 K HA 0.478 nan 4.320 nan 0.000 0.255 106 K C -1.031 175.473 176.600 -0.160 0.000 0.934 106 K CA -0.946 55.219 56.287 -0.205 0.000 0.810 106 K CB 3.590 35.989 32.500 -0.168 0.000 1.315 106 K HN -0.136 8.016 8.250 -0.163 0.000 0.433 107 T N 0.324 114.781 114.554 -0.161 0.000 2.936 107 T HA 0.537 nan 4.350 nan 0.000 0.282 107 T C -0.055 174.584 174.700 -0.101 0.000 1.003 107 T CA -1.995 60.033 62.100 -0.119 0.000 1.005 107 T CB 1.648 70.445 68.868 -0.118 0.000 1.097 107 T HN 0.000 8.129 8.240 -0.185 0.000 0.532 108 D N 0.103 120.458 120.400 -0.074 0.000 2.339 108 D HA 0.254 nan 4.640 nan 0.000 0.217 108 D C -0.239 176.023 176.300 -0.064 0.000 1.050 108 D CA 0.364 54.326 54.000 -0.064 0.000 0.856 108 D CB 0.839 41.613 40.800 -0.043 0.000 0.922 108 D HN 0.201 8.533 8.370 -0.063 0.000 0.518 109 G N -3.462 105.297 108.800 -0.069 0.000 2.352 109 G HA2 -0.159 nan 3.960 nan 0.000 0.283 109 G HA3 -0.159 nan 3.960 nan 0.000 0.283 109 G C -3.645 171.211 174.900 -0.074 0.000 1.308 109 G CA -0.212 44.846 45.100 -0.069 0.000 0.892 109 G HN -0.957 7.245 8.290 -0.072 0.046 0.504 110 V N -0.676 119.189 119.914 -0.081 0.000 2.888 110 V HA 0.836 nan 4.120 nan 0.000 0.309 110 V C -2.032 173.977 176.094 -0.142 0.000 1.114 110 V CA -1.833 60.409 62.300 -0.096 0.000 0.940 110 V CB 2.898 34.702 31.823 -0.031 0.000 1.021 110 V HN -0.099 8.048 8.190 -0.072 0.000 0.426 111 R N 5.139 125.434 120.500 -0.341 0.000 2.744 111 R HA 0.419 nan 4.340 nan 0.000 0.279 111 R C -2.319 173.758 176.300 -0.373 0.000 0.977 111 R CA -2.827 53.018 56.100 -0.425 0.000 0.906 111 R CB 4.106 33.975 30.300 -0.718 0.000 1.197 111 R HN 0.834 8.818 8.270 -0.476 0.000 0.463 112 Q N 1.194 120.848 119.800 -0.243 0.000 2.241 112 Q HA 0.477 nan 4.340 nan 0.000 0.254 112 Q C -0.549 175.312 176.000 -0.232 0.000 0.917 112 Q CA -1.139 54.368 55.803 -0.493 0.000 0.919 112 Q CB 2.019 30.415 28.738 -0.570 0.000 1.237 112 Q HN 0.074 8.240 8.270 -0.173 0.000 0.434 113 V N 2.666 122.482 119.914 -0.162 0.000 2.785 113 V HA 0.265 nan 4.120 nan 0.000 0.300 113 V C -0.967 175.051 176.094 -0.127 0.000 1.062 113 V CA -1.726 60.563 62.300 -0.017 0.000 1.029 113 V CB 1.546 33.386 31.823 0.029 0.000 1.024 113 V HN 0.515 8.413 8.190 -0.309 0.106 0.477 114 Q N 3.195 122.948 119.800 -0.079 0.000 2.242 114 Q HA 0.120 nan 4.340 nan 0.000 0.284 114 Q C -1.154 174.765 176.000 -0.135 0.000 1.130 114 Q CA -1.943 53.803 55.803 -0.096 0.000 0.940 114 Q CB 0.278 28.981 28.738 -0.059 0.000 1.146 114 Q HN 0.288 8.539 8.270 -0.031 0.000 0.388 115 P HA -0.194 nan 4.420 nan 0.000 0.270 115 P C -0.884 176.294 177.300 -0.202 0.000 1.223 115 P CA 0.056 62.945 63.100 -0.352 0.000 0.785 115 P CB 0.478 31.852 31.700 -0.544 0.000 0.923 116 Y N -4.767 115.548 120.300 0.025 0.000 3.589 116 Y HA -0.523 nan 4.550 nan 0.000 0.218 116 Y C -1.462 174.434 175.900 -0.008 0.000 1.234 116 Y CA 0.846 58.963 58.100 0.028 0.000 1.576 116 Y CB -2.680 35.717 38.460 -0.105 0.000 1.487 116 Y HN 0.457 8.501 8.280 -0.395 0.000 0.616 117 N N -0.776 117.927 118.700 0.005 0.000 2.558 117 N HA 0.182 nan 4.740 nan 0.000 0.285 117 N C -0.417 174.889 175.510 -0.340 0.000 1.112 117 N CA -0.981 52.007 53.050 -0.103 0.000 0.857 117 N CB 1.674 40.112 38.487 -0.082 0.000 1.376 117 N HN -0.450 7.894 8.380 -0.060 0.000 0.526 118 Q N 7.500 127.039 119.800 -0.435 0.000 2.124 118 Q HA -0.251 nan 4.340 nan 0.000 0.202 118 Q C 1.116 176.882 176.000 -0.391 0.000 0.977 118 Q CA 3.149 58.544 55.803 -0.681 0.000 0.850 118 Q CB 0.078 28.595 28.738 -0.367 0.000 0.901 118 Q HN 0.694 8.828 8.270 -0.226 0.000 0.429 119 G N -2.441 106.214 108.800 -0.241 0.000 2.408 119 G HA2 -0.271 nan 3.960 nan 0.000 0.217 119 G HA3 -0.271 nan 3.960 nan 0.000 0.217 119 G C 0.411 175.235 174.900 -0.126 0.000 1.150 119 G CA 1.295 46.289 45.100 -0.177 0.000 0.776 119 G HN -0.157 8.133 8.290 -0.209 -0.126 0.542 120 A N 2.292 125.037 122.820 -0.125 0.000 1.902 120 A HA -0.189 nan 4.320 nan 0.000 0.217 120 A C 1.649 179.207 177.584 -0.042 0.000 1.181 120 A CA 2.809 54.814 52.037 -0.053 0.000 0.623 120 A CB -0.702 18.256 19.000 -0.071 0.000 0.818 120 A HN -0.399 7.953 8.150 -0.156 -0.296 0.443 121 L N -1.476 119.663 121.223 -0.141 0.000 2.027 121 L HA -0.265 nan 4.340 nan 0.000 0.206 121 L C 1.716 178.542 176.870 -0.073 0.000 1.074 121 L CA 2.947 57.719 54.840 -0.113 0.000 0.745 121 L CB -0.059 41.880 42.059 -0.199 0.000 0.898 121 L HN -0.772 7.321 8.230 -0.230 0.000 0.433 122 L N -1.954 119.178 121.223 -0.152 0.000 2.042 122 L HA -0.517 nan 4.340 nan 0.000 0.210 122 L C 1.960 178.821 176.870 -0.016 0.000 1.076 122 L CA 3.496 58.204 54.840 -0.220 0.000 0.749 122 L CB -0.683 41.084 42.059 -0.486 0.000 0.893 122 L HN -0.324 7.777 8.230 -0.215 0.000 0.432 123 Y N -0.638 119.597 120.300 -0.109 0.000 2.181 123 Y HA -0.507 nan 4.550 nan 0.000 0.288 123 Y C 1.873 177.753 175.900 -0.035 0.000 1.146 123 Y CA 3.007 61.077 58.100 -0.050 0.000 1.164 123 Y CB -0.012 38.405 38.460 -0.071 0.000 0.982 123 Y HN -0.063 8.269 8.280 0.087 0.000 0.515 124 S N 0.020 115.639 115.700 -0.136 0.000 2.368 124 S HA -0.355 nan 4.470 nan 0.000 0.224 124 S C 2.268 176.779 174.600 -0.150 0.000 1.029 124 S CA 4.215 62.236 58.200 -0.298 0.000 0.988 124 S CB -0.043 62.974 63.200 -0.306 0.000 0.838 124 S HN -0.320 7.978 8.310 -0.019 0.000 0.462 125 I N 1.412 122.006 120.570 0.041 0.000 2.286 125 I HA -0.470 nan 4.170 nan 0.000 0.248 125 I C 1.140 177.461 176.117 0.340 0.000 1.115 125 I CA 4.062 65.496 61.300 0.223 0.000 1.392 125 I CB -0.457 37.742 38.000 0.331 0.000 1.065 125 I HN 0.152 8.391 8.210 0.048 0.000 0.418 126 A N -1.994 120.977 122.820 0.252 0.000 2.125 126 A HA -0.222 nan 4.320 nan 0.000 0.219 126 A C 0.745 178.446 177.584 0.195 0.000 1.156 126 A CA 2.711 54.850 52.037 0.171 0.000 0.671 126 A CB -0.973 18.121 19.000 0.158 0.000 0.794 126 A HN -0.007 8.283 8.150 0.233 0.000 0.459 127 N N -4.756 114.005 118.700 0.103 0.000 2.432 127 N HA 0.069 nan 4.740 nan 0.000 0.174 127 N C -1.047 174.512 175.510 0.083 0.000 1.037 127 N CA 1.042 54.130 53.050 0.064 0.000 0.892 127 N CB 1.835 40.192 38.487 -0.217 0.000 1.049 127 N HN -0.317 7.882 8.380 -0.009 0.176 0.442 128 Q N -3.363 116.417 119.800 -0.033 0.000 2.776 128 Q HA 0.318 nan 4.340 nan 0.000 0.289 128 Q C -2.889 172.927 176.000 -0.307 0.000 0.912 128 Q CA -2.303 53.228 55.803 -0.453 0.000 0.789 128 Q CB 1.041 29.580 28.738 -0.333 0.000 1.498 128 Q HN -0.527 7.775 8.270 0.053 0.000 0.408 129 P HA -0.049 nan 4.420 nan 0.000 0.266 129 P C -1.401 175.891 177.300 -0.014 0.000 1.195 129 P CA 0.205 63.231 63.100 -0.122 0.000 0.768 129 P CB 0.363 31.983 31.700 -0.134 0.000 0.838 130 V N 3.910 123.869 119.914 0.076 0.000 2.876 130 V HA 0.276 nan 4.120 nan 0.000 0.312 130 V C -1.514 174.670 176.094 0.150 0.000 1.085 130 V CA -1.543 60.836 62.300 0.131 0.000 0.945 130 V CB 4.305 36.199 31.823 0.119 0.000 1.017 130 V HN 0.157 8.410 8.190 0.106 0.000 0.428 131 S N 3.455 119.270 115.700 0.191 0.000 2.452 131 S HA 0.610 nan 4.470 nan 0.000 0.284 131 S C -1.623 173.096 174.600 0.198 0.000 1.171 131 S CA -0.750 57.558 58.200 0.181 0.000 1.064 131 S CB 0.590 63.916 63.200 0.210 0.000 0.967 131 S HN 0.546 9.000 8.310 0.238 0.000 0.484 132 V N 2.030 122.033 119.914 0.148 0.000 2.960 132 V HA 0.969 nan 4.120 nan 0.000 0.315 132 V C -1.973 174.181 176.094 0.100 0.000 1.087 132 V CA -2.845 59.541 62.300 0.143 0.000 0.982 132 V CB 3.857 35.769 31.823 0.148 0.000 1.039 132 V HN 0.483 8.740 8.190 0.112 0.000 0.437 133 V N -2.773 117.205 119.914 0.107 0.000 2.919 133 V HA 1.053 nan 4.120 nan 0.000 0.316 133 V C -1.652 174.472 176.094 0.050 0.000 1.077 133 V CA -2.997 59.345 62.300 0.070 0.000 0.977 133 V CB 1.626 33.518 31.823 0.115 0.000 1.039 133 V HN -0.104 8.162 8.190 0.126 0.000 0.441 134 L N -5.339 115.887 121.223 0.006 0.000 2.838 134 L HA 0.581 nan 4.340 nan 0.000 0.266 134 L C -1.894 174.919 176.870 -0.094 0.000 1.040 134 L CA -0.749 54.071 54.840 -0.032 0.000 0.906 134 L CB 2.065 44.089 42.059 -0.059 0.000 1.501 134 L HN 0.190 8.417 8.230 -0.005 0.000 0.407 135 Q N 1.139 120.870 119.800 -0.114 0.000 2.294 135 Q HA 0.019 nan 4.340 nan 0.000 0.257 135 Q C -1.103 174.684 176.000 -0.354 0.000 0.955 135 Q CA -0.359 55.364 55.803 -0.132 0.000 0.936 135 Q CB 1.241 29.953 28.738 -0.043 0.000 1.188 135 Q HN 0.127 8.355 8.270 -0.070 0.000 0.420 136 A N 6.249 128.841 122.820 -0.379 0.000 2.508 136 A HA 0.312 nan 4.320 nan 0.000 0.250 136 A C -0.324 177.195 177.584 -0.108 0.000 1.208 136 A CA -0.103 51.581 52.037 -0.590 0.000 0.960 136 A CB 0.630 19.180 19.000 -0.750 0.000 1.099 136 A HN 0.443 8.942 8.150 -0.207 -0.472 0.542 137 A N -0.962 121.832 122.820 -0.043 0.000 2.015 137 A HA -0.168 nan 4.320 nan 0.000 0.219 137 A C 0.783 178.411 177.584 0.073 0.000 1.163 137 A CA 1.826 53.875 52.037 0.019 0.000 0.646 137 A CB -0.094 18.912 19.000 0.010 0.000 0.806 137 A HN -0.671 7.578 8.150 -0.063 -0.137 0.448 138 G N -2.831 106.033 108.800 0.107 0.000 2.491 138 G HA2 -0.142 nan 3.960 nan 0.000 0.238 138 G HA3 -0.142 nan 3.960 nan 0.000 0.238 138 G C 0.112 175.144 174.900 0.219 0.000 1.277 138 G CA -1.019 44.177 45.100 0.160 0.000 0.851 138 G HN -0.321 7.981 8.290 0.078 0.036 0.573 139 K N 3.901 124.411 120.400 0.183 0.000 2.147 139 K HA -0.253 nan 4.320 nan 0.000 0.205 139 K C 1.922 178.677 176.600 0.259 0.000 1.049 139 K CA 2.404 58.803 56.287 0.186 0.000 0.936 139 K CB -0.209 32.369 32.500 0.130 0.000 0.722 139 K HN 0.381 8.720 8.250 0.148 0.000 0.446 140 D N -1.807 118.779 120.400 0.309 0.000 2.117 140 D HA -0.247 nan 4.640 nan 0.000 0.197 140 D C 1.551 178.167 176.300 0.527 0.000 0.987 140 D CA 3.322 57.570 54.000 0.413 0.000 0.829 140 D CB -0.378 40.684 40.800 0.438 0.000 0.961 140 D HN -0.028 8.477 8.370 0.280 0.032 0.460 141 F N -0.016 120.136 119.950 0.337 0.000 2.102 141 F HA -0.248 nan 4.527 nan 0.000 0.298 141 F C 1.482 177.531 175.800 0.415 0.000 1.105 141 F CA 3.280 61.337 58.000 0.094 0.000 1.239 141 F CB 0.420 39.447 39.000 0.045 0.000 0.991 141 F HN -0.811 7.848 8.300 0.599 0.000 0.474 142 Q N -1.291 118.880 119.800 0.618 0.000 2.124 142 Q HA -0.319 nan 4.340 nan 0.000 0.202 142 Q C 2.565 178.876 176.000 0.518 0.000 0.977 142 Q CA 3.228 59.378 55.803 0.579 0.000 0.850 142 Q CB 0.155 29.069 28.738 0.293 0.000 0.901 142 Q HN -0.517 8.080 8.270 0.544 0.000 0.429 143 L N -3.311 118.115 121.223 0.339 0.000 2.629 143 L HA -0.047 nan 4.340 nan 0.000 0.230 143 L C -0.727 176.210 176.870 0.112 0.000 1.151 143 L CA -0.836 54.127 54.840 0.205 0.000 0.924 143 L CB -0.229 41.920 42.059 0.150 0.000 1.137 143 L HN -0.552 7.875 8.230 0.329 0.000 0.457 144 Y N 1.054 121.309 120.300 -0.074 0.000 2.632 144 Y HA -0.261 nan 4.550 nan 0.000 0.329 144 Y C -0.638 174.942 175.900 -0.534 0.000 1.174 144 Y CA 1.147 59.061 58.100 -0.311 0.000 1.469 144 Y CB 0.923 39.051 38.460 -0.554 0.000 1.242 144 Y HN -0.700 7.591 8.280 0.310 0.174 0.540 145 R N 5.772 125.755 120.500 -0.861 0.000 2.373 145 R HA 0.074 nan 4.340 nan 0.000 0.221 145 R C -0.864 174.886 176.300 -0.916 0.000 0.893 145 R CA -0.559 55.095 56.100 -0.744 0.000 1.049 145 R CB 1.489 31.564 30.300 -0.375 0.000 1.119 145 R HN 0.275 8.174 8.270 -0.617 0.000 0.535 146 G N -5.083 102.896 108.800 -1.367 0.000 2.337 146 G HA2 -0.088 nan 3.960 nan 0.000 0.298 146 G HA3 -0.088 nan 3.960 nan 0.000 0.298 146 G C -1.681 172.980 174.900 -0.399 0.000 1.335 146 G CA -0.194 44.433 45.100 -0.789 0.000 0.875 146 G HN -0.853 6.508 8.290 -1.549 0.000 0.579 147 G N -1.262 107.480 108.800 -0.097 0.000 2.760 147 G HA2 -0.393 nan 3.960 nan 0.000 0.246 147 G HA3 -0.393 nan 3.960 nan 0.000 0.246 147 G C -1.860 173.162 174.900 0.204 0.000 1.359 147 G CA -0.611 44.516 45.100 0.045 0.000 0.861 147 G HN -0.237 8.253 8.290 -0.106 -0.263 0.541 148 I N 1.106 121.773 120.570 0.163 0.000 2.342 148 I HA 0.154 nan 4.170 nan 0.000 0.291 148 I C -0.803 175.465 176.117 0.253 0.000 1.010 148 I CA -0.215 61.199 61.300 0.189 0.000 1.308 148 I CB 0.556 38.640 38.000 0.140 0.000 1.400 148 I HN -0.038 8.240 8.210 0.113 0.000 0.488 149 F N 9.611 129.617 119.950 0.093 0.000 2.445 149 F HA 0.120 nan 4.527 nan 0.000 0.359 149 F C -1.621 174.222 175.800 0.071 0.000 1.101 149 F CA 0.391 58.420 58.000 0.049 0.000 1.177 149 F CB 1.310 40.202 39.000 -0.179 0.000 1.110 149 F HN 0.689 9.187 8.300 0.329 0.000 0.522 150 V N 6.210 125.846 119.914 -0.464 0.000 3.578 150 V HA 0.066 nan 4.120 nan 0.000 0.290 150 V C -1.003 174.806 176.094 -0.474 0.000 1.376 150 V CA -1.157 60.950 62.300 -0.321 0.000 1.083 150 V CB 0.306 32.032 31.823 -0.161 0.000 0.911 150 V HN 0.492 8.367 8.190 -0.526 0.000 0.433 151 G N -0.667 107.467 108.800 -1.111 0.000 2.472 151 G HA2 -0.184 nan 3.960 nan 0.000 0.205 151 G HA3 -0.184 nan 3.960 nan 0.000 0.205 151 G C -2.259 172.369 174.900 -0.454 0.000 1.270 151 G CA -0.837 43.839 45.100 -0.707 0.000 0.974 151 G HN -0.506 6.480 8.290 -2.073 0.061 0.542 152 P HA 0.227 nan 4.420 nan 0.000 0.274 152 P C -1.746 175.614 177.300 0.100 0.000 1.237 152 P CA -0.072 63.017 63.100 -0.018 0.000 0.793 152 P CB 1.010 32.715 31.700 0.009 0.000 0.977 153 c N -4.568 114.086 118.600 0.089 0.000 3.249 153 c HA 0.322 nan 4.570 nan 0.000 0.358 153 c C -0.356 173.766 174.090 0.052 0.000 1.187 153 c CA -2.241 54.161 56.329 0.123 0.000 1.170 153 c CB 2.928 45.575 42.510 0.229 0.000 1.478 153 c HN -0.130 8.126 8.230 0.043 0.000 0.508 154 G N 0.161 108.977 108.800 0.028 0.000 2.695 154 G HA2 0.268 nan 3.960 nan 0.000 0.213 154 G HA3 0.268 nan 3.960 nan 0.000 0.213 154 G C -1.963 172.916 174.900 -0.034 0.000 1.406 154 G CA -0.800 44.287 45.100 -0.023 0.000 1.049 154 G HN 0.288 8.974 8.290 0.042 -0.370 0.573 155 N N -3.437 115.218 118.700 -0.074 0.000 2.187 155 N HA 0.100 nan 4.740 nan 0.000 0.212 155 N C -0.617 174.888 175.510 -0.008 0.000 1.152 155 N CA -0.147 52.866 53.050 -0.062 0.000 0.872 155 N CB 1.064 39.433 38.487 -0.197 0.000 1.025 155 N HN 0.012 8.334 8.380 -0.096 0.000 0.514 156 K N 1.357 121.752 120.400 -0.008 0.000 2.121 156 K HA -0.028 nan 4.320 nan 0.000 0.235 156 K C -0.636 175.976 176.600 0.020 0.000 1.200 156 K CA -0.200 56.094 56.287 0.012 0.000 1.115 156 K CB -1.534 30.968 32.500 0.003 0.000 1.474 156 K HN -0.432 7.807 8.250 -0.019 0.000 0.295 157 V N -2.073 117.868 119.914 0.044 0.000 2.673 157 V HA -0.058 nan 4.120 nan 0.000 0.303 157 V C -0.177 175.945 176.094 0.046 0.000 1.046 157 V CA -0.028 62.300 62.300 0.046 0.000 1.126 157 V CB -0.218 31.656 31.823 0.084 0.000 0.934 157 V HN -0.252 7.950 8.190 0.064 0.027 0.487 158 D N 2.688 123.111 120.400 0.038 0.000 2.480 158 D HA 0.087 nan 4.640 nan 0.000 0.276 158 D C -1.288 175.081 176.300 0.115 0.000 1.294 158 D CA 0.287 54.318 54.000 0.053 0.000 0.829 158 D CB 1.273 42.090 40.800 0.028 0.000 1.242 158 D HN 0.312 8.591 8.370 0.020 0.103 0.513 159 H N 0.164 119.205 119.070 -0.049 0.000 2.894 159 H HA 0.180 nan 4.556 nan 0.000 0.367 159 H C -2.616 172.684 175.328 -0.046 0.000 1.144 159 H CA -0.253 55.757 56.048 -0.064 0.000 1.180 159 H CB 3.482 33.137 29.762 -0.177 0.000 1.758 159 H HN -0.508 7.820 8.280 0.081 0.000 0.541 160 A N 5.504 128.099 122.820 -0.375 0.000 2.318 160 A HA 0.846 nan 4.320 nan 0.000 0.324 160 A C -1.900 175.439 177.584 -0.409 0.000 1.170 160 A CA -1.429 50.472 52.037 -0.228 0.000 0.810 160 A CB 1.795 20.790 19.000 -0.009 0.000 1.198 160 A HN -0.302 7.625 8.150 -0.372 0.000 0.484 161 V N -3.709 116.058 119.914 -0.245 0.000 3.105 161 V HA 0.934 nan 4.120 nan 0.000 0.311 161 V C -2.232 173.842 176.094 -0.034 0.000 1.287 161 V CA -2.662 59.517 62.300 -0.202 0.000 1.066 161 V CB 3.943 35.655 31.823 -0.185 0.000 1.105 161 V HN 0.746 8.866 8.190 -0.117 0.000 0.462 162 A N -2.598 120.232 122.820 0.017 0.000 2.374 162 A HA 0.822 nan 4.320 nan 0.000 0.305 162 A C -2.323 175.343 177.584 0.136 0.000 1.053 162 A CA -1.999 50.086 52.037 0.081 0.000 0.726 162 A CB 2.947 21.992 19.000 0.074 0.000 1.229 162 A HN -0.168 7.981 8.150 -0.000 0.000 0.431 163 A N 3.198 126.116 122.820 0.164 0.000 2.354 163 A HA 0.645 nan 4.320 nan 0.000 0.281 163 A C -0.436 177.293 177.584 0.242 0.000 1.174 163 A CA -0.632 51.534 52.037 0.216 0.000 0.828 163 A CB 0.758 19.888 19.000 0.217 0.000 1.099 163 A HN 0.766 9.007 8.150 0.150 0.000 0.516 164 V N -3.970 116.121 119.914 0.295 0.000 3.176 164 V HA 0.640 nan 4.120 nan 0.000 0.332 164 V C -1.107 175.212 176.094 0.375 0.000 1.414 164 V CA -2.474 60.046 62.300 0.366 0.000 1.133 164 V CB -0.367 31.664 31.823 0.348 0.000 1.088 164 V HN 0.679 9.050 8.190 0.302 0.000 0.473 165 G N -0.891 108.075 108.800 0.278 0.000 2.315 165 G HA2 0.494 nan 3.960 nan 0.000 0.294 165 G HA3 0.494 nan 3.960 nan 0.000 0.294 165 G C -3.412 171.569 174.900 0.136 0.000 1.300 165 G CA 1.159 46.309 45.100 0.084 0.000 0.843 165 G HN -0.779 7.691 8.290 0.299 0.000 0.527 166 Y N -4.159 116.159 120.300 0.030 0.000 2.713 166 Y HA 0.874 nan 4.550 nan 0.000 0.335 166 Y C -2.321 173.309 175.900 -0.450 0.000 1.222 166 Y CA -2.238 55.764 58.100 -0.164 0.000 1.061 166 Y CB 1.790 40.172 38.460 -0.130 0.000 1.314 166 Y HN 0.688 8.746 8.280 -0.370 0.000 0.453 167 G N -2.236 106.129 108.800 -0.725 0.000 2.975 167 G HA2 0.513 nan 3.960 nan 0.000 0.291 167 G HA3 0.513 nan 3.960 nan 0.000 0.291 167 G C -2.823 171.712 174.900 -0.608 0.000 1.334 167 G CA -1.322 43.239 45.100 -0.899 0.000 0.843 167 G HN 0.162 8.060 8.290 -0.652 0.000 0.548 168 P HA -0.014 nan 4.420 nan 0.000 0.219 168 P C -1.107 176.110 177.300 -0.139 0.000 1.150 168 P CA 1.882 64.822 63.100 -0.268 0.000 0.814 168 P CB 0.435 32.017 31.700 -0.197 0.000 0.787 169 N N -6.698 111.958 118.700 -0.073 0.000 2.197 169 N HA 0.102 nan 4.740 nan 0.000 0.228 169 N C -1.891 173.732 175.510 0.188 0.000 1.212 169 N CA -0.684 52.410 53.050 0.072 0.000 0.883 169 N CB -0.104 38.470 38.487 0.144 0.000 1.107 169 N HN 0.358 8.677 8.380 -0.080 0.013 0.519 170 Y N -4.540 115.828 120.300 0.113 0.000 2.670 170 Y HA 0.609 nan 4.550 nan 0.000 0.334 170 Y C -2.800 173.216 175.900 0.194 0.000 1.185 170 Y CA -1.518 56.673 58.100 0.153 0.000 1.053 170 Y CB 1.926 40.481 38.460 0.158 0.000 1.298 170 Y HN -0.703 7.370 8.280 -0.346 0.000 0.459 171 I N -0.503 120.316 120.570 0.415 0.000 2.436 171 I HA 0.402 nan 4.170 nan 0.000 0.289 171 I C -2.026 174.378 176.117 0.478 0.000 1.010 171 I CA -1.622 59.907 61.300 0.382 0.000 1.098 171 I CB 3.413 41.605 38.000 0.320 0.000 1.266 171 I HN 0.482 8.968 8.210 0.460 0.000 0.434 172 L N 8.108 129.611 121.223 0.466 0.000 2.281 172 L HA 0.595 nan 4.340 nan 0.000 0.285 172 L C -2.042 175.034 176.870 0.343 0.000 1.074 172 L CA -0.317 54.765 54.840 0.403 0.000 0.817 172 L CB 1.255 43.537 42.059 0.372 0.000 1.168 172 L HN 0.450 8.817 8.230 0.412 0.110 0.434 173 I N 6.908 127.678 120.570 0.333 0.000 2.433 173 I HA 0.527 nan 4.170 nan 0.000 0.292 173 I C -2.035 174.252 176.117 0.284 0.000 1.001 173 I CA -2.288 59.177 61.300 0.275 0.000 1.119 173 I CB 1.684 39.813 38.000 0.216 0.000 1.289 173 I HN 0.912 9.322 8.210 0.332 0.000 0.438 174 K N 6.985 127.488 120.400 0.172 0.000 2.234 174 K HA 0.335 nan 4.320 nan 0.000 0.277 174 K C -1.663 174.849 176.600 -0.147 0.000 1.038 174 K CA -0.865 55.362 56.287 -0.101 0.000 0.888 174 K CB 1.583 34.077 32.500 -0.010 0.000 1.091 174 K HN 0.524 8.879 8.250 0.175 0.000 0.467 175 N N 5.537 124.099 118.700 -0.230 0.000 2.432 175 N HA 0.321 nan 4.740 nan 0.000 0.292 175 N C -0.792 174.531 175.510 -0.312 0.000 1.193 175 N CA -1.516 51.346 53.050 -0.314 0.000 0.878 175 N CB 3.052 41.261 38.487 -0.462 0.000 1.252 175 N HN 0.175 8.375 8.380 -0.301 0.000 0.520 176 S N 0.455 115.917 115.700 -0.396 0.000 2.506 176 S HA 0.275 nan 4.470 nan 0.000 0.245 176 S C -0.020 174.492 174.600 -0.146 0.000 1.088 176 S CA -0.328 57.669 58.200 -0.338 0.000 1.099 176 S CB -0.325 62.534 63.200 -0.567 0.000 0.805 176 S HN 0.552 8.563 8.310 -0.497 0.000 0.461 177 W N 0.463 121.615 121.300 -0.248 0.000 2.862 177 W HA 0.214 nan 4.660 nan 0.000 0.426 177 W C 0.115 176.591 176.519 -0.072 0.000 0.950 177 W CA -2.260 54.955 57.345 -0.216 0.000 2.150 177 W CB -1.437 27.804 29.460 -0.366 0.000 1.161 177 W HN -0.152 7.907 8.180 -0.097 0.063 0.696 178 G N -0.984 107.888 108.800 0.120 0.000 2.855 178 G HA2 -0.324 nan 3.960 nan 0.000 0.352 178 G HA3 -0.324 nan 3.960 nan 0.000 0.352 178 G C 0.435 175.428 174.900 0.155 0.000 1.415 178 G CA 0.045 45.212 45.100 0.112 0.000 0.871 178 G HN -0.487 7.753 8.290 0.039 0.074 0.543 179 T N -4.160 110.469 114.554 0.125 0.000 3.085 179 T HA -0.072 nan 4.350 nan 0.000 0.263 179 T C 1.090 175.875 174.700 0.141 0.000 1.127 179 T CA 1.510 63.687 62.100 0.128 0.000 1.103 179 T CB -0.367 68.559 68.868 0.098 0.000 0.921 179 T HN 0.371 8.672 8.240 0.102 0.000 0.510 180 G N 0.730 109.625 108.800 0.157 0.000 3.327 180 G HA2 -0.029 nan 3.960 nan 0.000 0.240 180 G HA3 -0.029 nan 3.960 nan 0.000 0.240 180 G C -1.478 173.546 174.900 0.205 0.000 1.222 180 G CA -0.550 44.632 45.100 0.137 0.000 0.871 180 G HN 0.072 8.406 8.290 0.161 0.052 0.525 181 W N 0.667 122.006 121.300 0.066 0.000 2.839 181 W HA 0.073 nan 4.660 nan 0.000 0.334 181 W C -1.326 175.238 176.519 0.075 0.000 1.064 181 W CA -0.109 57.293 57.345 0.096 0.000 1.236 181 W CB 2.141 31.728 29.460 0.212 0.000 1.405 181 W HN -0.906 7.378 8.180 0.337 0.098 0.478 182 G N 7.427 115.683 108.800 -0.907 0.000 2.574 182 G HA2 -0.525 nan 3.960 nan 0.000 0.282 182 G HA3 -0.525 nan 3.960 nan 0.000 0.282 182 G C -0.631 174.056 174.900 -0.356 0.000 1.257 182 G CA 0.222 44.806 45.100 -0.861 0.000 0.956 182 G HN -0.104 7.611 8.290 -0.959 0.000 0.560 183 E N 3.769 123.886 120.200 -0.137 0.000 1.856 183 E HA -0.083 nan 4.350 nan 0.000 0.263 183 E C -0.254 176.434 176.600 0.147 0.000 1.137 183 E CA -0.976 55.416 56.400 -0.014 0.000 1.007 183 E CB -0.854 28.867 29.700 0.035 0.000 1.117 183 E HN -0.030 8.313 8.360 -0.028 0.000 0.438 184 N N 3.712 122.470 118.700 0.096 0.000 2.725 184 N HA -0.414 nan 4.740 nan 0.000 0.249 184 N C -0.599 175.030 175.510 0.198 0.000 1.103 184 N CA 1.289 54.435 53.050 0.160 0.000 0.707 184 N CB -1.163 37.440 38.487 0.193 0.000 1.043 184 N HN 0.477 8.834 8.380 0.012 0.031 0.553 185 G N -8.581 100.327 108.800 0.180 0.000 2.179 185 G HA2 -0.379 nan 3.960 nan 0.000 0.220 185 G HA3 -0.379 nan 3.960 nan 0.000 0.220 185 G C -1.493 173.389 174.900 -0.031 0.000 0.990 185 G CA -0.107 45.066 45.100 0.123 0.000 0.646 185 G HN 0.116 8.489 8.290 0.170 0.019 0.517 186 Y N -0.422 120.013 120.300 0.225 0.000 2.496 186 Y HA 0.782 nan 4.550 nan 0.000 0.331 186 Y C -1.972 174.036 175.900 0.180 0.000 1.140 186 Y CA -0.632 57.586 58.100 0.197 0.000 1.166 186 Y CB 2.787 41.319 38.460 0.120 0.000 1.249 186 Y HN -0.531 7.739 8.280 0.304 0.193 0.479 187 I N -1.057 119.687 120.570 0.289 0.000 2.730 187 I HA 0.548 nan 4.170 nan 0.000 0.298 187 I C -2.457 173.728 176.117 0.113 0.000 1.089 187 I CA -2.277 59.053 61.300 0.050 0.000 1.041 187 I CB 4.119 41.940 38.000 -0.297 0.000 1.235 187 I HN 0.384 8.797 8.210 0.338 0.000 0.423 188 R N 6.567 127.115 120.500 0.079 0.000 2.246 188 R HA 0.598 nan 4.340 nan 0.000 0.332 188 R C -1.193 175.212 176.300 0.174 0.000 0.974 188 R CA -1.303 54.858 56.100 0.101 0.000 0.837 188 R CB 1.136 31.332 30.300 -0.173 0.000 1.145 188 R HN -0.141 8.194 8.270 0.109 0.000 0.467 189 I N 5.340 126.064 120.570 0.258 0.000 2.392 189 I HA 0.368 nan 4.170 nan 0.000 0.295 189 I C -1.343 174.951 176.117 0.294 0.000 0.985 189 I CA -1.184 60.290 61.300 0.290 0.000 1.221 189 I CB 1.956 40.128 38.000 0.286 0.000 1.366 189 I HN 0.529 8.916 8.210 0.295 0.000 0.467 190 K N 7.774 128.318 120.400 0.240 0.000 2.489 190 K HA -0.191 nan 4.320 nan 0.000 0.278 190 K C -1.785 174.926 176.600 0.184 0.000 1.000 190 K CA 1.102 57.506 56.287 0.195 0.000 1.012 190 K CB 0.220 32.791 32.500 0.118 0.000 0.903 190 K HN 0.372 8.760 8.250 0.229 0.000 0.485 191 R N 3.558 124.162 120.500 0.174 0.000 3.029 191 R HA 0.373 nan 4.340 nan 0.000 0.239 191 R C 0.033 176.402 176.300 0.115 0.000 1.351 191 R CA -1.561 54.642 56.100 0.173 0.000 1.052 191 R CB 1.820 32.212 30.300 0.153 0.000 1.354 191 R HN -0.086 8.194 8.270 0.164 0.089 0.499 192 G N -1.174 107.689 108.800 0.104 0.000 2.221 192 G HA2 -0.312 nan 3.960 nan 0.000 0.265 192 G HA3 -0.312 nan 3.960 nan 0.000 0.265 192 G C -0.376 174.561 174.900 0.062 0.000 1.041 192 G CA 0.781 45.917 45.100 0.060 0.000 0.807 192 G HN 0.643 9.202 8.290 0.131 -0.191 0.502 193 T N -3.788 110.816 114.554 0.083 0.000 3.092 193 T HA 0.123 nan 4.350 nan 0.000 0.258 193 T C 1.098 175.837 174.700 0.065 0.000 1.031 193 T CA -1.096 61.043 62.100 0.065 0.000 0.925 193 T CB -0.130 68.776 68.868 0.063 0.000 1.036 193 T HN -0.140 8.168 8.240 0.113 0.000 0.544 194 G N 0.579 109.424 108.800 0.074 0.000 2.220 194 G HA2 -0.272 nan 3.960 nan 0.000 0.269 194 G HA3 -0.272 nan 3.960 nan 0.000 0.269 194 G C -0.726 174.223 174.900 0.083 0.000 0.977 194 G CA 0.211 45.350 45.100 0.065 0.000 0.634 194 G HN 0.064 8.345 8.290 0.085 0.060 0.539 195 N N 1.804 120.567 118.700 0.104 0.000 2.416 195 N HA -0.069 nan 4.740 nan 0.000 0.265 195 N C 1.167 176.776 175.510 0.166 0.000 1.195 195 N CA -0.733 52.391 53.050 0.123 0.000 0.943 195 N CB 0.165 38.719 38.487 0.111 0.000 1.115 195 N HN -0.627 7.704 8.380 0.101 0.110 0.481 196 S N 8.610 124.380 115.700 0.116 0.000 2.399 196 S HA -0.208 nan 4.470 nan 0.000 0.231 196 S C 0.650 175.365 174.600 0.192 0.000 1.022 196 S CA 2.923 61.183 58.200 0.101 0.000 0.983 196 S CB -0.092 63.036 63.200 -0.121 0.000 0.803 196 S HN 0.629 8.983 8.310 0.073 0.000 0.480 197 Y N -0.783 119.599 120.300 0.138 0.000 2.352 197 Y HA -0.245 nan 4.550 nan 0.000 0.292 197 Y C -0.139 175.724 175.900 -0.063 0.000 1.136 197 Y CA 1.551 59.747 58.100 0.160 0.000 1.227 197 Y CB 0.419 38.904 38.460 0.042 0.000 0.991 197 Y HN -0.830 7.751 8.280 0.238 -0.159 0.545 198 G N -4.411 104.288 108.800 -0.167 0.000 2.705 198 G HA2 -0.416 nan 3.960 nan 0.000 0.686 198 G HA3 -0.416 nan 3.960 nan 0.000 0.686 198 G C -1.631 173.126 174.900 -0.237 0.000 1.285 198 G CA -0.870 43.781 45.100 -0.748 0.000 0.800 198 G HN -0.749 7.529 8.290 0.044 0.038 0.611 199 V N -0.960 118.866 119.914 -0.147 0.000 2.572 199 V HA 0.190 nan 4.120 nan 0.000 0.291 199 V C 1.042 177.163 176.094 0.044 0.000 1.039 199 V CA 0.194 62.493 62.300 -0.001 0.000 1.055 199 V CB 0.554 32.410 31.823 0.054 0.000 0.969 199 V HN 0.469 8.543 8.190 -0.192 0.000 0.482 200 c N 6.148 124.793 118.600 0.074 0.000 4.358 200 c HA -0.301 nan 4.570 nan 0.000 0.287 200 c C 0.632 174.745 174.090 0.039 0.000 1.414 200 c CA 0.307 56.688 56.329 0.087 0.000 1.949 200 c CB -3.202 39.412 42.510 0.174 0.000 1.274 200 c HN 1.074 9.341 8.230 0.062 0.000 0.793 201 G N -2.872 105.947 108.800 0.031 0.000 2.137 201 G HA2 -0.462 nan 3.960 nan 0.000 0.237 201 G HA3 -0.462 nan 3.960 nan 0.000 0.237 201 G C 0.353 175.286 174.900 0.055 0.000 1.002 201 G CA 0.654 45.807 45.100 0.089 0.000 0.702 201 G HN 0.030 8.180 8.290 0.013 0.148 0.515 202 L N -0.488 120.695 121.223 -0.066 0.000 2.353 202 L HA -0.247 nan 4.340 nan 0.000 0.220 202 L C -0.547 176.394 176.870 0.119 0.000 1.133 202 L CA 2.036 56.862 54.840 -0.024 0.000 0.798 202 L CB 0.002 42.021 42.059 -0.066 0.000 0.922 202 L HN -0.802 7.353 8.230 -0.126 0.000 0.445 203 Y N -5.707 114.663 120.300 0.117 0.000 2.708 203 Y HA 0.207 nan 4.550 nan 0.000 0.287 203 Y C 1.270 177.076 175.900 -0.157 0.000 1.145 203 Y CA -2.933 55.179 58.100 0.021 0.000 1.249 203 Y CB -1.728 36.776 38.460 0.074 0.000 1.152 203 Y HN -0.275 7.938 8.280 -0.020 0.055 0.532 204 T N 2.219 116.785 114.554 0.019 0.000 2.809 204 T HA -0.074 nan 4.350 nan 0.000 0.260 204 T C -0.264 174.318 174.700 -0.195 0.000 1.039 204 T CA 3.231 65.245 62.100 -0.144 0.000 1.141 204 T CB 0.345 69.289 68.868 0.125 0.000 0.869 204 T HN -0.543 7.682 8.240 0.109 0.081 0.437 205 S N -0.233 115.439 115.700 -0.046 0.000 2.706 205 S HA 0.261 nan 4.470 nan 0.000 0.270 205 S C -2.365 172.231 174.600 -0.007 0.000 1.163 205 S CA 0.086 58.261 58.200 -0.042 0.000 1.042 205 S CB 2.333 65.651 63.200 0.197 0.000 1.079 205 S HN -0.228 8.098 8.310 0.027 0.000 0.474 206 S N 4.007 119.568 115.700 -0.231 0.000 2.538 206 S HA 0.674 nan 4.470 nan 0.000 0.288 206 S C -1.968 172.443 174.600 -0.315 0.000 1.108 206 S CA -0.318 57.834 58.200 -0.081 0.000 0.971 206 S CB 2.965 66.168 63.200 0.004 0.000 1.041 206 S HN 0.593 8.651 8.310 -0.420 0.000 0.483 207 F N 2.349 122.392 119.950 0.154 0.000 2.599 207 F HA 0.863 nan 4.527 nan 0.000 0.311 207 F C -2.126 173.792 175.800 0.196 0.000 1.076 207 F CA -1.013 57.059 58.000 0.121 0.000 0.937 207 F CB 4.505 43.563 39.000 0.096 0.000 1.282 207 F HN 0.519 9.037 8.300 0.364 0.000 0.460 208 Y N -3.973 116.463 120.300 0.228 0.000 2.534 208 Y HA 0.679 nan 4.550 nan 0.000 0.345 208 Y C -3.196 172.754 175.900 0.083 0.000 1.031 208 Y CA -3.372 54.793 58.100 0.108 0.000 1.022 208 Y CB 1.155 39.638 38.460 0.039 0.000 1.292 208 Y HN 0.711 8.956 8.280 -0.058 0.000 0.459 209 P HA 0.302 nan 4.420 nan 0.000 0.282 209 P C -1.499 175.842 177.300 0.070 0.000 1.249 209 P CA -0.774 62.343 63.100 0.028 0.000 0.806 209 P CB 0.985 32.682 31.700 -0.004 0.000 0.984 210 V N 2.425 122.343 119.914 0.008 0.000 2.435 210 V HA 0.134 nan 4.120 nan 0.000 0.290 210 V C -1.349 174.743 176.094 -0.004 0.000 1.030 210 V CA -0.829 61.489 62.300 0.030 0.000 0.881 210 V CB 1.530 33.355 31.823 0.004 0.000 0.983 210 V HN 0.600 8.677 8.190 -0.032 0.094 0.445 211 K N 5.695 126.096 120.400 0.001 0.000 2.541 211 K HA 0.383 nan 4.320 nan 0.000 0.250 211 K C -1.596 175.001 176.600 -0.005 0.000 0.950 211 K CA -1.840 54.437 56.287 -0.017 0.000 0.805 211 K CB 2.219 34.702 32.500 -0.029 0.000 1.166 211 K HN 0.198 8.460 8.250 0.019 0.000 0.430 212 N N 0.000 118.695 118.700 -0.008 0.000 1.763 212 N HA 0.000 nan 4.740 nan 0.000 0.220 212 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 212 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 212 N HN 0.000 8.618 8.380 -0.015 -0.247 0.667