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 1i9b_1_E DATA FIRST_RESID 1 DATA SEQUENCE FDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.793 175.800 -0.011 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.003 39.000 0.006 0.000 1.145 2 D N 1.562 122.069 120.400 0.178 0.000 2.363 2 D HA 0.129 4.769 4.640 0.000 0.000 0.240 2 D C 0.896 177.201 176.300 0.008 0.000 1.236 2 D CA -0.500 53.543 54.000 0.071 0.000 0.927 2 D CB 1.027 41.847 40.800 0.034 0.000 1.150 2 D HN 0.429 nan 8.370 nan 0.000 0.458 3 R N 0.352 120.841 120.500 -0.018 0.000 2.133 3 R HA -0.182 4.158 4.340 0.000 0.000 0.247 3 R C 2.068 178.315 176.300 -0.087 0.000 1.151 3 R CA 1.704 57.765 56.100 -0.065 0.000 0.971 3 R CB -1.137 29.139 30.300 -0.041 0.000 0.866 3 R HN 0.692 nan 8.270 nan 0.000 0.447 4 A N 1.496 124.285 122.820 -0.052 0.000 1.877 4 A HA -0.175 4.145 4.320 0.000 0.000 0.216 4 A C 1.741 179.303 177.584 -0.037 0.000 1.186 4 A CA 1.791 53.801 52.037 -0.045 0.000 0.620 4 A CB -0.387 18.587 19.000 -0.044 0.000 0.822 4 A HN 0.232 nan 8.150 nan 0.000 0.443 5 D N 0.128 120.505 120.400 -0.038 0.000 2.144 5 D HA -0.128 4.512 4.640 0.000 0.000 0.199 5 D C 1.931 178.125 176.300 -0.176 0.000 0.984 5 D CA 1.310 55.293 54.000 -0.027 0.000 0.834 5 D CB -0.345 40.485 40.800 0.051 0.000 0.955 5 D HN 0.560 nan 8.370 nan 0.000 0.465 6 I N 0.656 121.033 120.570 -0.322 0.000 2.163 6 I HA -0.231 3.939 4.170 0.000 0.000 0.240 6 I C 2.555 178.421 176.117 -0.418 0.000 1.081 6 I CA 0.753 61.703 61.300 -0.583 0.000 1.353 6 I CB -0.314 37.228 38.000 -0.764 0.000 1.054 6 I HN -0.059 nan 8.210 nan 0.000 0.407 7 L N -0.318 120.748 121.223 -0.261 0.000 2.046 7 L HA -0.271 4.069 4.340 0.000 0.000 0.208 7 L C 2.764 179.573 176.870 -0.102 0.000 1.077 7 L CA 1.541 56.279 54.840 -0.170 0.000 0.747 7 L CB -0.844 41.154 42.059 -0.101 0.000 0.896 7 L HN 0.248 nan 8.230 nan 0.000 0.432 8 Y N 1.394 121.594 120.300 -0.167 0.000 2.165 8 Y HA -0.298 4.252 4.550 0.000 0.000 0.286 8 Y C 2.388 178.211 175.900 -0.128 0.000 1.155 8 Y CA 1.802 59.828 58.100 -0.124 0.000 1.164 8 Y CB -0.286 38.112 38.460 -0.104 0.000 0.978 8 Y HN 0.235 nan 8.280 nan 0.000 0.513 9 N N 0.478 119.009 118.700 -0.281 0.000 2.080 9 N HA -0.166 4.574 4.740 0.000 0.000 0.189 9 N C 2.003 177.341 175.510 -0.286 0.000 1.036 9 N CA 2.024 54.869 53.050 -0.342 0.000 0.846 9 N CB -0.653 37.668 38.487 -0.277 0.000 1.015 9 N HN 0.435 nan 8.380 nan 0.000 0.423 10 I N 0.914 121.343 120.570 -0.235 0.000 2.194 10 I HA -0.293 3.877 4.170 0.000 0.000 0.246 10 I C 2.597 178.631 176.117 -0.139 0.000 1.093 10 I CA 1.099 62.305 61.300 -0.156 0.000 1.355 10 I CB -0.204 37.710 38.000 -0.143 0.000 1.046 10 I HN 0.165 nan 8.210 nan 0.000 0.413 11 R N 0.676 121.075 120.500 -0.169 0.000 2.073 11 R HA -0.234 4.106 4.340 0.000 0.000 0.234 11 R C 2.317 178.512 176.300 -0.175 0.000 1.134 11 R CA 1.705 57.720 56.100 -0.142 0.000 0.952 11 R CB -0.137 30.091 30.300 -0.120 0.000 0.850 11 R HN 0.227 nan 8.270 nan 0.000 0.433 12 Q N -0.504 119.112 119.800 -0.306 0.000 2.230 12 Q HA -0.061 4.280 4.340 0.000 0.000 0.202 12 Q C 1.593 177.482 176.000 -0.186 0.000 0.963 12 Q CA 1.976 57.598 55.803 -0.302 0.000 0.866 12 Q CB 0.353 28.760 28.738 -0.552 0.000 0.931 12 Q HN 0.595 nan 8.270 nan 0.000 0.452 13 T N -4.744 109.715 114.554 -0.159 0.000 2.990 13 T HA 0.253 4.603 4.350 0.000 0.000 0.249 13 T C 0.976 175.647 174.700 -0.049 0.000 1.039 13 T CA 0.057 62.102 62.100 -0.092 0.000 1.036 13 T CB 0.141 68.959 68.868 -0.084 0.000 0.994 13 T HN 0.031 nan 8.240 nan 0.000 0.489 14 S N 1.289 116.962 115.700 -0.045 0.000 2.584 14 S HA 0.403 4.873 4.470 0.000 0.000 0.270 14 S C -0.194 174.415 174.600 0.014 0.000 1.346 14 S CA -0.533 57.667 58.200 0.000 0.000 1.018 14 S CB 0.188 63.395 63.200 0.011 0.000 0.899 14 S HN 0.479 nan 8.310 nan 0.000 0.542 15 R N 3.152 123.681 120.500 0.050 0.000 2.576 15 R HA 0.234 4.574 4.340 0.000 0.000 0.283 15 R C -2.375 173.999 176.300 0.124 0.000 1.493 15 R CA -1.525 54.612 56.100 0.061 0.000 1.170 15 R CB 1.346 31.671 30.300 0.042 0.000 1.189 15 R HN 0.422 nan 8.270 nan 0.000 0.542 16 P HA -0.146 nan 4.420 nan 0.000 0.221 16 P C 0.253 177.695 177.300 0.235 0.000 1.145 16 P CA 1.091 64.287 63.100 0.160 0.000 0.795 16 P CB 0.332 32.068 31.700 0.060 0.000 0.775 17 D N -1.474 119.038 120.400 0.187 0.000 2.339 17 D HA 0.054 4.694 4.640 0.000 0.000 0.217 17 D C 0.036 176.479 176.300 0.239 0.000 1.050 17 D CA 0.445 54.568 54.000 0.205 0.000 0.856 17 D CB 0.349 41.215 40.800 0.111 0.000 0.922 17 D HN 0.040 nan 8.370 nan 0.000 0.518 18 V N 2.066 122.103 119.914 0.205 0.000 2.378 18 V HA 0.257 4.377 4.120 0.000 0.000 0.288 18 V C 0.322 176.209 176.094 -0.345 0.000 1.016 18 V CA -1.045 61.259 62.300 0.007 0.000 0.840 18 V CB 2.391 34.202 31.823 -0.022 0.000 0.994 18 V HN -0.014 nan 8.190 nan 0.000 0.431 19 I N 7.456 127.645 120.570 -0.636 0.000 2.598 19 I HA 0.188 4.358 4.170 0.000 0.000 0.284 19 I C -1.557 174.044 176.117 -0.860 0.000 1.140 19 I CA -1.491 58.956 61.300 -1.423 0.000 1.420 19 I CB 1.575 38.978 38.000 -0.994 0.000 1.387 19 I HN 0.504 nan 8.210 nan 0.000 0.553 20 P HA -0.008 nan 4.420 nan 0.000 0.262 20 P C -0.275 176.849 177.300 -0.293 0.000 1.647 20 P CA 0.179 63.048 63.100 -0.384 0.000 0.865 20 P CB -0.517 31.062 31.700 -0.201 0.000 1.834 21 T N 0.673 115.044 114.554 -0.306 0.000 2.884 21 T HA 0.165 4.516 4.350 0.000 0.000 0.298 21 T C -0.058 174.570 174.700 -0.119 0.000 0.998 21 T CA -0.219 61.759 62.100 -0.203 0.000 1.124 21 T CB 0.188 68.936 68.868 -0.200 0.000 0.931 21 T HN 0.118 nan 8.240 nan 0.000 0.531 22 Q N 4.314 124.066 119.800 -0.081 0.000 2.394 22 Q HA 0.579 4.919 4.340 0.000 0.000 0.259 22 Q C 0.128 176.105 176.000 -0.038 0.000 1.021 22 Q CA -0.757 55.016 55.803 -0.050 0.000 0.805 22 Q CB 1.291 30.008 28.738 -0.035 0.000 1.226 22 Q HN 0.766 nan 8.270 nan 0.000 0.476 23 R N 0.483 120.963 120.500 -0.034 0.000 3.906 23 R HA -0.208 4.132 4.340 0.000 0.000 0.449 23 R C -0.101 176.186 176.300 -0.022 0.000 0.241 23 R CA 1.509 57.595 56.100 -0.023 0.000 1.420 23 R CB -1.019 29.271 30.300 -0.015 0.000 1.053 23 R HN 0.806 nan 8.270 nan 0.000 0.539 24 D N 1.405 121.798 120.400 -0.011 0.000 2.378 24 D HA -0.059 4.581 4.640 0.000 0.000 0.227 24 D C 0.037 176.334 176.300 -0.005 0.000 1.012 24 D CA 0.644 54.642 54.000 -0.003 0.000 0.905 24 D CB -0.174 40.628 40.800 0.002 0.000 0.895 24 D HN 0.181 nan 8.370 nan 0.000 0.532 25 R N 1.767 122.259 120.500 -0.014 0.000 2.449 25 R HA 0.183 4.523 4.340 0.000 0.000 0.296 25 R C -2.247 174.038 176.300 -0.025 0.000 1.047 25 R CA -1.164 54.928 56.100 -0.013 0.000 1.018 25 R CB 0.212 30.504 30.300 -0.014 0.000 0.962 25 R HN 0.014 nan 8.270 nan 0.000 0.428 26 P HA 0.029 nan 4.420 nan 0.000 0.274 26 P C -0.585 176.695 177.300 -0.034 0.000 1.256 26 P CA -0.392 62.694 63.100 -0.023 0.000 0.795 26 P CB 0.595 32.303 31.700 0.013 0.000 1.038 27 V N 1.019 120.898 119.914 -0.058 0.000 2.432 27 V HA 0.408 4.528 4.120 0.000 0.000 0.275 27 V C 0.424 176.551 176.094 0.056 0.000 1.043 27 V CA -0.404 61.877 62.300 -0.033 0.000 0.925 27 V CB 0.571 32.311 31.823 -0.138 0.000 0.985 27 V HN 0.604 nan 8.190 nan 0.000 0.466 28 A N 6.015 128.893 122.820 0.097 0.000 2.343 28 A HA 0.606 4.926 4.320 0.000 0.000 0.305 28 A C -0.384 177.320 177.584 0.199 0.000 1.308 28 A CA -0.251 51.859 52.037 0.122 0.000 0.949 28 A CB 0.097 19.155 19.000 0.097 0.000 1.148 28 A HN 0.639 nan 8.150 nan 0.000 0.545 29 V N 3.479 123.512 119.914 0.197 0.000 2.398 29 V HA 0.494 4.614 4.120 0.000 0.000 0.286 29 V C 0.426 176.636 176.094 0.194 0.000 1.026 29 V CA -0.273 62.181 62.300 0.257 0.000 0.868 29 V CB 1.597 33.547 31.823 0.211 0.000 0.982 29 V HN 0.971 nan 8.190 nan 0.000 0.443 30 S N 4.542 120.367 115.700 0.207 0.000 2.451 30 S HA 0.820 5.290 4.470 0.000 0.000 0.301 30 S C -0.768 173.921 174.600 0.147 0.000 1.116 30 S CA -0.669 57.619 58.200 0.147 0.000 1.093 30 S CB 1.703 64.976 63.200 0.122 0.000 1.017 30 S HN 0.400 nan 8.310 nan 0.000 0.482 31 V N 2.127 122.104 119.914 0.105 0.000 2.628 31 V HA 0.852 4.972 4.120 0.000 0.000 0.306 31 V C -0.081 176.045 176.094 0.054 0.000 1.045 31 V CA -0.621 61.728 62.300 0.083 0.000 0.905 31 V CB 1.754 33.610 31.823 0.055 0.000 0.997 31 V HN 1.009 nan 8.190 nan 0.000 0.436 32 S N 4.445 120.172 115.700 0.046 0.000 2.706 32 S HA 0.567 5.037 4.470 0.000 0.000 0.270 32 S C -1.190 173.410 174.600 -0.000 0.000 1.163 32 S CA -0.569 57.648 58.200 0.029 0.000 1.042 32 S CB 0.504 63.742 63.200 0.063 0.000 1.079 32 S HN 0.592 nan 8.310 nan 0.000 0.474 33 L N 4.665 125.826 121.223 -0.104 0.000 2.305 33 L HA 0.600 4.940 4.340 0.000 0.000 0.281 33 L C -0.034 176.687 176.870 -0.249 0.000 1.085 33 L CA -0.685 53.996 54.840 -0.266 0.000 0.813 33 L CB 0.878 42.522 42.059 -0.692 0.000 1.157 33 L HN 0.441 nan 8.230 nan 0.000 0.436 34 K N 4.329 124.617 120.400 -0.187 0.000 2.507 34 K HA 0.399 4.719 4.320 0.000 0.000 0.253 34 K C -0.829 175.624 176.600 -0.246 0.000 0.969 34 K CA -0.462 55.761 56.287 -0.107 0.000 0.908 34 K CB 1.312 33.815 32.500 0.005 0.000 1.127 34 K HN 0.216 nan 8.250 nan 0.000 0.437 35 F N 2.920 122.899 119.950 0.048 0.000 2.538 35 F HA 0.051 4.578 4.527 0.000 0.000 0.371 35 F C 1.753 177.626 175.800 0.122 0.000 1.087 35 F CA -0.217 57.859 58.000 0.126 0.000 1.250 35 F CB 0.442 39.527 39.000 0.141 0.000 1.110 35 F HN 0.354 nan 8.300 nan 0.000 0.570 36 I N 1.227 121.858 120.570 0.102 0.000 3.790 36 I HA 0.117 4.287 4.170 0.000 0.000 0.305 36 I C 0.433 176.376 176.117 -0.290 0.000 1.253 36 I CA 0.668 61.882 61.300 -0.144 0.000 1.355 36 I CB -0.500 37.341 38.000 -0.265 0.000 1.137 36 I HN 0.547 nan 8.210 nan 0.000 0.435 37 N N 0.151 118.789 118.700 -0.104 0.000 3.043 37 N HA 0.377 5.117 4.740 0.000 0.000 0.243 37 N C -1.701 173.856 175.510 0.078 0.000 1.347 37 N CA -0.345 52.550 53.050 -0.259 0.000 0.896 37 N CB 2.242 40.615 38.487 -0.190 0.000 1.501 37 N HN -0.165 nan 8.380 nan 0.000 0.504 38 I N 3.262 123.888 120.570 0.092 0.000 2.411 38 I HA 0.288 4.458 4.170 0.000 0.000 0.284 38 I C 1.087 177.240 176.117 0.061 0.000 1.012 38 I CA -0.395 60.914 61.300 0.015 0.000 1.119 38 I CB 1.702 39.609 38.000 -0.154 0.000 1.261 38 I HN 0.457 nan 8.210 nan 0.000 0.448 39 L N 4.369 125.619 121.223 0.044 0.000 2.221 39 L HA 0.297 4.637 4.340 0.000 0.000 0.202 39 L C 0.382 177.336 176.870 0.140 0.000 1.074 39 L CA 0.713 55.618 54.840 0.108 0.000 0.795 39 L CB 0.086 42.190 42.059 0.075 0.000 0.960 39 L HN 0.545 nan 8.230 nan 0.000 0.458 40 E N -0.310 119.928 120.200 0.063 0.000 2.308 40 E HA 0.551 4.901 4.350 0.000 0.000 0.275 40 E C -1.507 175.111 176.600 0.030 0.000 0.890 40 E CA -0.375 56.082 56.400 0.096 0.000 0.754 40 E CB 3.443 33.194 29.700 0.086 0.000 1.207 40 E HN -0.232 nan 8.360 nan 0.000 0.426 41 V N 2.504 122.476 119.914 0.097 0.000 2.876 41 V HA 0.474 4.594 4.120 0.000 0.000 0.312 41 V C -0.715 175.458 176.094 0.131 0.000 1.085 41 V CA -0.847 61.501 62.300 0.079 0.000 0.945 41 V CB 2.216 34.075 31.823 0.060 0.000 1.017 41 V HN 0.610 nan 8.190 nan 0.000 0.428 42 N N 2.212 120.975 118.700 0.104 0.000 2.581 42 N HA 0.225 4.965 4.740 0.000 0.000 0.279 42 N C 0.377 175.935 175.510 0.080 0.000 1.124 42 N CA -0.285 52.819 53.050 0.091 0.000 0.833 42 N CB 2.203 40.734 38.487 0.073 0.000 1.338 42 N HN 0.843 nan 8.380 nan 0.000 0.533 43 E N 3.306 123.552 120.200 0.078 0.000 2.274 43 E HA -0.020 4.330 4.350 0.000 0.000 0.194 43 E C 1.391 178.019 176.600 0.046 0.000 0.996 43 E CA 0.548 56.983 56.400 0.058 0.000 0.840 43 E CB 0.372 30.100 29.700 0.048 0.000 0.772 43 E HN 0.575 nan 8.360 nan 0.000 0.491 44 I N 0.895 121.492 120.570 0.046 0.000 2.286 44 I HA -0.179 3.991 4.170 0.000 0.000 0.245 44 I C 2.517 178.657 176.117 0.038 0.000 1.104 44 I CA 1.636 62.958 61.300 0.038 0.000 1.397 44 I CB -1.275 36.746 38.000 0.036 0.000 1.072 44 I HN 0.218 nan 8.210 nan 0.000 0.417 45 T N -3.249 111.331 114.554 0.044 0.000 3.060 45 T HA 0.134 4.484 4.350 0.000 0.000 0.249 45 T C 0.686 175.417 174.700 0.051 0.000 1.079 45 T CA -0.101 62.026 62.100 0.044 0.000 1.013 45 T CB -0.550 68.344 68.868 0.042 0.000 0.975 45 T HN 0.347 nan 8.240 nan 0.000 0.518 46 N N 1.705 120.440 118.700 0.058 0.000 2.727 46 N HA -0.134 4.606 4.740 0.000 0.000 0.251 46 N C -1.216 174.342 175.510 0.080 0.000 1.040 46 N CA 0.397 53.487 53.050 0.067 0.000 0.712 46 N CB -0.667 37.856 38.487 0.060 0.000 0.912 46 N HN 0.694 nan 8.380 nan 0.000 0.545 47 E N 0.025 120.275 120.200 0.082 0.000 2.272 47 E HA 0.574 4.924 4.350 0.000 0.000 0.269 47 E C -0.858 175.798 176.600 0.092 0.000 0.877 47 E CA -0.806 55.647 56.400 0.088 0.000 0.755 47 E CB 2.664 32.403 29.700 0.066 0.000 1.192 47 E HN -0.065 nan 8.360 nan 0.000 0.422 48 V N 2.012 121.997 119.914 0.120 0.000 2.680 48 V HA 0.283 4.403 4.120 0.000 0.000 0.309 48 V C -0.845 175.329 176.094 0.134 0.000 1.052 48 V CA -0.733 61.624 62.300 0.095 0.000 0.908 48 V CB 2.135 33.996 31.823 0.063 0.000 1.001 48 V HN 0.661 nan 8.190 nan 0.000 0.431 49 D N 2.947 123.393 120.400 0.077 0.000 2.453 49 D HA 0.511 5.151 4.640 0.000 0.000 0.238 49 D C -1.220 175.143 176.300 0.106 0.000 1.088 49 D CA 0.100 54.156 54.000 0.094 0.000 0.854 49 D CB 1.834 42.667 40.800 0.055 0.000 1.076 49 D HN 0.323 nan 8.370 nan 0.000 0.533 50 V N 3.585 123.635 119.914 0.226 0.000 3.001 50 V HA 0.599 4.719 4.120 0.000 0.000 0.314 50 V C -0.960 175.315 176.094 0.301 0.000 1.099 50 V CA -0.513 61.945 62.300 0.262 0.000 0.989 50 V CB 2.442 34.466 31.823 0.334 0.000 1.040 50 V HN 0.281 nan 8.190 nan 0.000 0.434 51 V N 5.508 125.568 119.914 0.244 0.000 2.555 51 V HA 0.766 4.886 4.120 0.000 0.000 0.302 51 V C -0.680 175.505 176.094 0.152 0.000 1.038 51 V CA -0.383 61.964 62.300 0.079 0.000 0.887 51 V CB 1.390 33.219 31.823 0.010 0.000 0.991 51 V HN 0.909 nan 8.190 nan 0.000 0.434 52 F N 1.443 121.386 119.950 -0.010 0.000 2.741 52 F HA 0.721 5.248 4.527 0.000 0.000 0.311 52 F C -2.117 173.705 175.800 0.037 0.000 1.149 52 F CA -1.536 56.363 58.000 -0.168 0.000 0.930 52 F CB 1.199 39.916 39.000 -0.470 0.000 1.312 52 F HN 0.325 nan 8.300 nan 0.000 0.450 53 W N 2.495 123.806 121.300 0.018 0.000 2.314 53 W HA 0.467 5.127 4.660 0.000 0.000 0.310 53 W C -0.095 176.457 176.519 0.055 0.000 1.075 53 W CA -0.945 56.357 57.345 -0.071 0.000 1.253 53 W CB 1.428 30.807 29.460 -0.134 0.000 1.238 53 W HN 0.738 nan 8.180 nan 0.000 0.440 54 Q N 2.756 122.703 119.800 0.246 0.000 3.027 54 Q HA 0.037 4.377 4.340 0.000 0.000 0.260 54 Q C 0.415 176.441 176.000 0.044 0.000 1.379 54 Q CA -0.119 55.805 55.803 0.200 0.000 1.038 54 Q CB 0.193 29.061 28.738 0.217 0.000 1.578 54 Q HN 0.448 nan 8.270 nan 0.000 0.571 55 Q N 2.005 121.852 119.800 0.079 0.000 2.257 55 Q HA 0.043 4.383 4.340 0.000 0.000 0.273 55 Q C -1.046 175.004 176.000 0.082 0.000 1.153 55 Q CA 0.471 56.304 55.803 0.049 0.000 0.922 55 Q CB 0.482 29.274 28.738 0.091 0.000 1.242 55 Q HN 0.364 nan 8.270 nan 0.000 0.409 56 T N 3.304 117.926 114.554 0.113 0.000 2.885 56 T HA 0.582 4.932 4.350 0.000 0.000 0.285 56 T C -0.757 174.111 174.700 0.279 0.000 1.019 56 T CA -0.559 61.691 62.100 0.249 0.000 1.010 56 T CB 1.913 71.012 68.868 0.385 0.000 1.022 56 T HN 0.478 nan 8.240 nan 0.000 0.466 57 T N 2.461 117.218 114.554 0.338 0.000 2.993 57 T HA 0.671 5.021 4.350 0.000 0.000 0.312 57 T C -1.571 173.367 174.700 0.397 0.000 1.115 57 T CA -0.908 61.312 62.100 0.201 0.000 1.027 57 T CB 1.083 69.998 68.868 0.079 0.000 1.116 57 T HN 0.815 nan 8.240 nan 0.000 0.464 58 W N 0.585 121.955 121.300 0.117 0.000 2.895 58 W HA 0.806 5.466 4.660 0.000 0.000 0.377 58 W C -1.557 175.025 176.519 0.105 0.000 1.191 58 W CA -0.944 56.477 57.345 0.127 0.000 1.179 58 W CB 0.846 30.432 29.460 0.210 0.000 1.469 58 W HN 0.599 nan 8.180 nan 0.000 0.577 59 S N 1.069 116.938 115.700 0.282 0.000 2.532 59 S HA 0.397 4.867 4.470 0.000 0.000 0.299 59 S C -1.906 172.818 174.600 0.207 0.000 1.105 59 S CA -0.423 57.843 58.200 0.110 0.000 1.018 59 S CB 1.001 64.241 63.200 0.066 0.000 1.021 59 S HN 0.485 nan 8.310 nan 0.000 0.483 60 D N 3.175 123.652 120.400 0.129 0.000 2.389 60 D HA 0.311 4.951 4.640 0.000 0.000 0.256 60 D C 0.858 177.202 176.300 0.073 0.000 1.239 60 D CA -0.407 53.679 54.000 0.143 0.000 0.925 60 D CB 0.742 41.690 40.800 0.245 0.000 1.145 60 D HN 0.548 nan 8.370 nan 0.000 0.542 61 R N 0.457 120.981 120.500 0.040 0.000 2.241 61 R HA -0.070 4.270 4.340 0.000 0.000 0.224 61 R C 1.751 178.074 176.300 0.039 0.000 1.101 61 R CA 1.479 57.593 56.100 0.024 0.000 0.995 61 R CB 0.055 30.359 30.300 0.007 0.000 0.870 61 R HN 0.427 nan 8.270 nan 0.000 0.463 62 T N -2.016 112.565 114.554 0.045 0.000 3.113 62 T HA 0.038 4.388 4.350 0.000 0.000 0.263 62 T C 1.567 176.312 174.700 0.075 0.000 1.143 62 T CA 0.567 62.695 62.100 0.047 0.000 1.090 62 T CB 0.003 68.888 68.868 0.029 0.000 0.922 62 T HN 0.158 nan 8.240 nan 0.000 0.521 63 L N 0.222 121.509 121.223 0.108 0.000 2.590 63 L HA 0.486 4.826 4.340 0.000 0.000 0.227 63 L C 1.650 178.710 176.870 0.317 0.000 1.099 63 L CA -0.382 54.561 54.840 0.172 0.000 0.872 63 L CB -0.387 41.776 42.059 0.173 0.000 1.088 63 L HN 0.252 nan 8.230 nan 0.000 0.479 64 A N 0.742 123.671 122.820 0.181 0.000 2.483 64 A HA 0.255 4.575 4.320 0.000 0.000 0.238 64 A C -0.595 177.144 177.584 0.259 0.000 1.070 64 A CA -0.007 52.088 52.037 0.097 0.000 0.770 64 A CB -0.120 18.863 19.000 -0.028 0.000 1.008 64 A HN 0.420 nan 8.150 nan 0.000 0.497 65 W N 0.632 121.931 121.300 -0.001 0.000 3.274 65 W HA 0.561 5.222 4.660 0.000 0.000 0.353 65 W C -0.632 175.948 176.519 0.102 0.000 1.147 65 W CA -0.941 56.417 57.345 0.022 0.000 1.054 65 W CB 1.008 30.424 29.460 -0.074 0.000 1.510 65 W HN 0.566 nan 8.180 nan 0.000 0.602 66 N N 1.165 120.129 118.700 0.441 0.000 2.527 66 N HA 0.159 4.899 4.740 0.000 0.000 0.236 66 N C 0.356 176.092 175.510 0.377 0.000 0.999 66 N CA -0.016 53.193 53.050 0.265 0.000 0.935 66 N CB 0.994 39.634 38.487 0.254 0.000 1.132 66 N HN 0.548 nan 8.380 nan 0.000 0.511 67 S N 0.893 116.642 115.700 0.083 0.000 2.575 67 S HA -0.005 4.465 4.470 0.000 0.000 0.215 67 S C 1.357 176.042 174.600 0.142 0.000 0.966 67 S CA -0.305 58.002 58.200 0.178 0.000 0.911 67 S CB 0.269 63.447 63.200 -0.037 0.000 0.780 67 S HN 0.391 nan 8.310 nan 0.000 0.514 68 S N 1.429 117.198 115.700 0.114 0.000 2.547 68 S HA -0.147 4.323 4.470 0.000 0.000 0.255 68 S C 0.935 175.650 174.600 0.192 0.000 0.977 68 S CA 1.570 59.832 58.200 0.104 0.000 0.960 68 S CB -0.326 62.916 63.200 0.070 0.000 0.746 68 S HN 0.864 nan 8.310 nan 0.000 0.532 69 H N -0.790 118.314 119.070 0.058 0.000 3.676 69 H HA 0.207 4.763 4.556 0.000 0.000 0.268 69 H C -0.243 175.130 175.328 0.075 0.000 1.127 69 H CA 0.178 56.248 56.048 0.037 0.000 1.162 69 H CB 0.076 29.831 29.762 -0.010 0.000 1.967 69 H HN 0.280 nan 8.280 nan 0.000 0.850 70 S N -0.619 115.171 115.700 0.151 0.000 2.634 70 S HA 0.706 5.176 4.470 0.000 0.000 0.296 70 S C -2.866 171.873 174.600 0.232 0.000 1.104 70 S CA -1.763 56.563 58.200 0.210 0.000 0.920 70 S CB 2.604 66.080 63.200 0.460 0.000 1.111 70 S HN -0.054 nan 8.310 nan 0.000 0.493 71 P HA 0.117 nan 4.420 nan 0.000 0.266 71 P C -0.289 177.229 177.300 0.364 0.000 1.193 71 P CA 0.155 63.377 63.100 0.203 0.000 0.770 71 P CB 0.314 32.103 31.700 0.147 0.000 0.836 72 D N 0.056 120.610 120.400 0.257 0.000 2.366 72 D HA 0.015 4.655 4.640 0.000 0.000 0.205 72 D C 0.270 176.758 176.300 0.313 0.000 1.022 72 D CA 0.763 54.889 54.000 0.211 0.000 0.868 72 D CB -0.022 40.792 40.800 0.024 0.000 0.953 72 D HN 0.363 nan 8.370 nan 0.000 0.514 73 Q N 0.030 120.009 119.800 0.298 0.000 2.413 73 Q HA 0.645 4.985 4.340 0.000 0.000 0.276 73 Q C -1.182 174.935 176.000 0.194 0.000 1.099 73 Q CA -1.096 54.865 55.803 0.262 0.000 0.814 73 Q CB 3.523 32.330 28.738 0.115 0.000 1.379 73 Q HN 0.072 nan 8.270 nan 0.000 0.436 74 V N -2.161 117.836 119.914 0.139 0.000 3.147 74 V HA 0.646 4.766 4.120 0.000 0.000 0.306 74 V C -0.820 175.277 176.094 0.006 0.000 1.209 74 V CA -0.879 61.433 62.300 0.021 0.000 1.023 74 V CB 2.168 33.935 31.823 -0.093 0.000 1.059 74 V HN 0.646 nan 8.190 nan 0.000 0.435 75 S N 1.423 117.112 115.700 -0.019 0.000 2.422 75 S HA 0.734 5.204 4.470 0.000 0.000 0.298 75 S C -0.344 174.233 174.600 -0.037 0.000 1.118 75 S CA -0.426 57.761 58.200 -0.022 0.000 1.083 75 S CB 1.105 64.292 63.200 -0.022 0.000 0.971 75 S HN 0.758 nan 8.310 nan 0.000 0.478 76 V N 6.271 126.163 119.914 -0.037 0.000 2.513 76 V HA 0.416 4.536 4.120 0.000 0.000 0.299 76 V C -2.393 173.670 176.094 -0.052 0.000 1.035 76 V CA -2.373 59.898 62.300 -0.047 0.000 0.889 76 V CB 1.642 33.439 31.823 -0.043 0.000 0.988 76 V HN 0.568 nan 8.190 nan 0.000 0.440 77 P HA 0.194 nan 4.420 nan 0.000 0.271 77 P C 1.003 178.248 177.300 -0.092 0.000 1.216 77 P CA -0.229 62.832 63.100 -0.064 0.000 0.771 77 P CB 0.539 32.209 31.700 -0.050 0.000 0.864 78 I N 2.005 122.485 120.570 -0.150 0.000 2.315 78 I HA -0.228 3.942 4.170 0.000 0.000 0.251 78 I C 1.863 177.895 176.117 -0.140 0.000 1.125 78 I CA 2.043 63.206 61.300 -0.228 0.000 1.392 78 I CB -1.635 36.142 38.000 -0.372 0.000 1.065 78 I HN 0.356 nan 8.210 nan 0.000 0.424 79 S N -0.990 114.651 115.700 -0.098 0.000 2.515 79 S HA -0.016 4.454 4.470 0.000 0.000 0.231 79 S C 1.713 176.288 174.600 -0.040 0.000 0.987 79 S CA 0.743 58.903 58.200 -0.067 0.000 0.936 79 S CB -0.250 62.919 63.200 -0.053 0.000 0.766 79 S HN 0.337 nan 8.310 nan 0.000 0.528 80 S N 0.713 116.392 115.700 -0.035 0.000 2.540 80 S HA 0.467 4.937 4.470 0.000 0.000 0.218 80 S C 0.173 174.784 174.600 0.019 0.000 0.977 80 S CA -0.362 57.829 58.200 -0.016 0.000 0.918 80 S CB -0.077 63.104 63.200 -0.031 0.000 0.806 80 S HN 0.403 nan 8.310 nan 0.000 0.496 81 L N -0.450 120.795 121.223 0.037 0.000 2.309 81 L HA 0.608 4.948 4.340 0.000 0.000 0.261 81 L C -0.758 176.208 176.870 0.161 0.000 1.021 81 L CA -1.114 53.804 54.840 0.130 0.000 0.823 81 L CB 1.132 43.289 42.059 0.164 0.000 1.366 81 L HN 0.296 nan 8.230 nan 0.000 0.423 82 W N 1.543 122.898 121.300 0.090 0.000 2.316 82 W HA 0.615 5.275 4.660 -0.000 0.000 0.321 82 W C -1.307 175.207 176.519 -0.008 0.000 1.203 82 W CA -0.235 57.124 57.345 0.023 0.000 1.214 82 W CB 0.985 30.451 29.460 0.010 0.000 1.169 82 W HN 0.085 nan 8.180 nan 0.000 0.561 83 V N 7.200 126.376 119.914 -1.230 0.000 2.841 83 V HA 0.355 4.475 4.120 0.000 0.000 0.310 83 V C -2.038 172.883 176.094 -1.955 0.000 1.090 83 V CA -2.265 59.225 62.300 -1.351 0.000 0.930 83 V CB 2.077 33.538 31.823 -0.604 0.000 1.014 83 V HN 0.471 nan 8.190 nan 0.000 0.425 84 P HA 0.089 nan 4.420 nan 0.000 0.264 84 P C -0.493 176.520 177.300 -0.478 0.000 1.193 84 P CA -0.027 62.479 63.100 -0.991 0.000 0.763 84 P CB 0.261 31.605 31.700 -0.594 0.000 0.810 85 D N 4.409 124.692 120.400 -0.196 0.000 2.994 85 D HA 0.030 4.670 4.640 0.000 0.000 0.240 85 D C -0.005 176.332 176.300 0.061 0.000 1.195 85 D CA 0.016 53.989 54.000 -0.044 0.000 0.957 85 D CB -0.465 40.384 40.800 0.082 0.000 1.105 85 D HN 0.257 nan 8.370 nan 0.000 0.477 86 L N 0.329 121.556 121.223 0.008 0.000 2.452 86 L HA 0.459 4.799 4.340 0.000 0.000 0.267 86 L C 0.578 177.484 176.870 0.060 0.000 1.188 86 L CA -0.336 54.540 54.840 0.060 0.000 0.821 86 L CB 0.780 42.857 42.059 0.030 0.000 1.102 86 L HN 0.291 nan 8.230 nan 0.000 0.470 87 A N 1.804 124.679 122.820 0.091 0.000 2.517 87 A HA 0.723 5.043 4.320 0.000 0.000 0.297 87 A C -0.708 176.907 177.584 0.051 0.000 1.050 87 A CA -0.513 51.564 52.037 0.066 0.000 0.694 87 A CB 1.519 20.563 19.000 0.075 0.000 1.277 87 A HN 0.727 nan 8.150 nan 0.000 0.400 88 A N 1.703 124.571 122.820 0.081 0.000 2.343 88 A HA 0.522 4.842 4.320 0.000 0.000 0.305 88 A C 0.372 178.101 177.584 0.242 0.000 1.308 88 A CA -0.358 51.759 52.037 0.133 0.000 0.949 88 A CB -0.517 18.695 19.000 0.354 0.000 1.148 88 A HN 0.842 nan 8.150 nan 0.000 0.545 89 Y N 2.128 122.549 120.300 0.201 0.000 2.181 89 Y HA -0.232 4.319 4.550 0.000 0.000 0.284 89 Y C 1.940 177.941 175.900 0.170 0.000 1.179 89 Y CA 1.928 60.150 58.100 0.203 0.000 1.179 89 Y CB -0.388 38.186 38.460 0.189 0.000 0.973 89 Y HN 0.835 nan 8.280 nan 0.000 0.519 90 N N -0.207 118.709 118.700 0.359 0.000 2.273 90 N HA 0.285 5.025 4.740 0.000 0.000 0.231 90 N C -0.033 175.639 175.510 0.270 0.000 1.134 90 N CA 0.326 53.547 53.050 0.286 0.000 0.856 90 N CB -0.130 38.520 38.487 0.272 0.000 1.068 90 N HN 0.071 nan 8.380 nan 0.000 0.510 91 A N 0.640 123.559 122.820 0.166 0.000 2.440 91 A HA 0.334 4.654 4.320 0.000 0.000 0.251 91 A C 0.961 178.463 177.584 -0.136 0.000 1.089 91 A CA -0.408 51.520 52.037 -0.183 0.000 0.779 91 A CB 0.184 19.058 19.000 -0.211 0.000 1.022 91 A HN 0.391 nan 8.150 nan 0.000 0.492 92 I N 1.122 121.567 120.570 -0.208 0.000 3.941 92 I HA 0.032 4.202 4.170 0.000 0.000 0.321 92 I C 0.719 176.761 176.117 -0.125 0.000 1.284 92 I CA 0.828 62.062 61.300 -0.109 0.000 1.226 92 I CB 0.157 38.120 38.000 -0.062 0.000 1.045 92 I HN 0.798 nan 8.210 nan 0.000 0.420 93 S N 0.023 115.611 115.700 -0.187 0.000 2.651 93 S HA 0.469 4.939 4.470 0.000 0.000 0.279 93 S C -0.638 173.862 174.600 -0.166 0.000 1.148 93 S CA -0.990 57.121 58.200 -0.149 0.000 0.837 93 S CB 1.939 65.057 63.200 -0.136 0.000 1.138 93 S HN 0.111 nan 8.310 nan 0.000 0.478 94 K N -0.437 119.886 120.400 -0.129 0.000 2.107 94 K HA 0.551 4.871 4.320 0.000 0.000 0.251 94 K C -2.968 173.564 176.600 -0.115 0.000 1.012 94 K CA -1.804 54.409 56.287 -0.123 0.000 0.920 94 K CB -0.751 31.686 32.500 -0.105 0.000 1.033 94 K HN 0.270 nan 8.250 nan 0.000 0.478 95 P HA 0.002 nan 4.420 nan 0.000 0.271 95 P C -1.164 176.086 177.300 -0.083 0.000 1.226 95 P CA 0.027 63.078 63.100 -0.083 0.000 0.765 95 P CB 0.504 32.174 31.700 -0.050 0.000 0.835 96 E N 3.387 123.530 120.200 -0.095 0.000 2.042 96 E HA 0.214 4.564 4.350 0.000 0.000 0.260 96 E C -0.853 175.692 176.600 -0.093 0.000 0.975 96 E CA -0.657 55.695 56.400 -0.080 0.000 0.799 96 E CB 0.291 29.948 29.700 -0.072 0.000 1.131 96 E HN 0.110 nan 8.360 nan 0.000 0.423 97 V N 6.871 126.740 119.914 -0.075 0.000 2.446 97 V HA -0.034 4.086 4.120 0.000 0.000 0.276 97 V C 1.280 177.335 176.094 -0.065 0.000 1.030 97 V CA 0.361 62.616 62.300 -0.075 0.000 1.033 97 V CB 0.567 32.371 31.823 -0.033 0.000 0.993 97 V HN 0.808 nan 8.190 nan 0.000 0.477 98 L N 4.123 125.299 121.223 -0.078 0.000 2.509 98 L HA 0.112 4.453 4.340 0.000 0.000 0.222 98 L C 1.194 178.032 176.870 -0.054 0.000 1.123 98 L CA 0.403 55.209 54.840 -0.057 0.000 0.856 98 L CB -0.265 41.764 42.059 -0.049 0.000 0.985 98 L HN 0.844 nan 8.230 nan 0.000 0.456 99 T N -3.851 110.661 114.554 -0.069 0.000 2.942 99 T HA 0.541 4.891 4.350 0.000 0.000 0.289 99 T C -2.634 172.043 174.700 -0.038 0.000 1.044 99 T CA -2.164 59.893 62.100 -0.072 0.000 1.023 99 T CB 1.430 70.217 68.868 -0.134 0.000 1.123 99 T HN -0.296 nan 8.240 nan 0.000 0.512 100 P HA 0.131 nan 4.420 nan 0.000 0.264 100 P C -0.439 176.884 177.300 0.038 0.000 1.183 100 P CA 0.038 63.133 63.100 -0.008 0.000 0.763 100 P CB 0.152 31.839 31.700 -0.021 0.000 0.807 101 Q N 2.218 122.047 119.800 0.048 0.000 3.247 101 Q HA 0.229 4.570 4.340 0.000 0.000 0.326 101 Q C -0.443 175.576 176.000 0.030 0.000 1.402 101 Q CA -0.050 55.816 55.803 0.104 0.000 0.994 101 Q CB -0.313 28.454 28.738 0.049 0.000 1.647 101 Q HN 0.404 nan 8.270 nan 0.000 0.523 102 L N 0.181 121.450 121.223 0.077 0.000 2.334 102 L HA 0.813 5.153 4.340 0.000 0.000 0.273 102 L C -0.160 176.755 176.870 0.075 0.000 1.013 102 L CA -0.970 53.881 54.840 0.018 0.000 0.816 102 L CB 1.600 43.662 42.059 0.004 0.000 1.278 102 L HN 0.241 nan 8.230 nan 0.000 0.431 103 A N 2.141 124.959 122.820 -0.003 0.000 2.313 103 A HA 0.872 5.192 4.320 0.000 0.000 0.323 103 A C -0.912 176.670 177.584 -0.004 0.000 1.133 103 A CA -0.622 51.434 52.037 0.032 0.000 0.847 103 A CB 1.650 20.614 19.000 -0.060 0.000 1.308 103 A HN 0.650 nan 8.150 nan 0.000 0.475 104 R N -0.134 120.354 120.500 -0.021 0.000 2.437 104 R HA 0.594 4.934 4.340 0.000 0.000 0.310 104 R C -1.780 174.499 176.300 -0.035 0.000 0.955 104 R CA -0.197 55.889 56.100 -0.022 0.000 0.851 104 R CB 1.289 31.574 30.300 -0.025 0.000 1.161 104 R HN 0.460 nan 8.270 nan 0.000 0.446 105 V N 5.312 125.244 119.914 0.030 0.000 2.409 105 V HA 0.433 4.553 4.120 0.000 0.000 0.291 105 V C -0.338 175.881 176.094 0.208 0.000 1.020 105 V CA -0.946 61.406 62.300 0.086 0.000 0.848 105 V CB 1.771 33.683 31.823 0.148 0.000 0.990 105 V HN 0.507 nan 8.190 nan 0.000 0.430 106 V N 3.872 123.819 119.914 0.054 0.000 2.567 106 V HA 0.189 4.309 4.120 0.000 0.000 0.289 106 V C 1.575 177.424 176.094 -0.407 0.000 1.049 106 V CA 0.335 62.593 62.300 -0.069 0.000 0.969 106 V CB 1.563 33.319 31.823 -0.113 0.000 0.995 106 V HN 1.084 nan 8.190 nan 0.000 0.471 107 S N 2.075 117.196 115.700 -0.964 0.000 2.441 107 S HA -0.243 4.227 4.470 0.000 0.000 0.242 107 S C 1.182 175.212 174.600 -0.951 0.000 1.018 107 S CA 1.606 58.601 58.200 -2.008 0.000 0.988 107 S CB -0.504 61.692 63.200 -1.673 0.000 0.778 107 S HN 0.974 nan 8.310 nan 0.000 0.498 108 D N 0.488 120.593 120.400 -0.492 0.000 2.328 108 D HA 0.205 4.845 4.640 0.000 0.000 0.226 108 D C 1.314 177.514 176.300 -0.167 0.000 1.066 108 D CA 0.584 54.422 54.000 -0.271 0.000 0.861 108 D CB -0.543 40.147 40.800 -0.184 0.000 0.912 108 D HN 0.620 nan 8.370 nan 0.000 0.521 109 G N 0.554 109.261 108.800 -0.155 0.000 2.157 109 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 109 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 109 G C 0.011 174.871 174.900 -0.068 0.000 0.979 109 G CA 0.136 45.208 45.100 -0.047 0.000 0.650 109 G HN 0.498 nan 8.290 nan 0.000 0.529 110 E N 0.258 120.392 120.200 -0.109 0.000 2.313 110 E HA 0.556 4.906 4.350 0.000 0.000 0.276 110 E C 0.131 176.602 176.600 -0.215 0.000 1.031 110 E CA -0.266 56.049 56.400 -0.142 0.000 0.857 110 E CB 1.257 30.889 29.700 -0.113 0.000 1.040 110 E HN 0.350 nan 8.360 nan 0.000 0.408 111 V N 5.529 125.190 119.914 -0.421 0.000 2.495 111 V HA 0.406 4.526 4.120 0.000 0.000 0.298 111 V C -0.975 174.740 176.094 -0.631 0.000 1.031 111 V CA -0.982 60.941 62.300 -0.629 0.000 0.871 111 V CB 1.447 32.569 31.823 -1.169 0.000 0.988 111 V HN 0.486 nan 8.190 nan 0.000 0.432 112 L N 5.220 126.225 121.223 -0.364 0.000 2.372 112 L HA 0.518 4.858 4.340 0.000 0.000 0.274 112 L C -1.079 175.764 176.870 -0.045 0.000 0.988 112 L CA -0.614 54.111 54.840 -0.191 0.000 0.833 112 L CB 1.016 43.015 42.059 -0.101 0.000 1.236 112 L HN 0.735 nan 8.230 nan 0.000 0.410 113 Y N 4.779 125.012 120.300 -0.110 0.000 2.326 113 Y HA 0.610 5.160 4.550 0.000 0.000 0.331 113 Y C -0.610 175.298 175.900 0.014 0.000 0.962 113 Y CA -1.269 56.828 58.100 -0.005 0.000 1.167 113 Y CB 1.917 40.472 38.460 0.158 0.000 1.148 113 Y HN 0.662 nan 8.280 nan 0.000 0.463 114 M N 10.810 130.220 119.600 -0.316 0.000 1.986 114 M HA 0.394 4.874 4.480 0.000 0.000 0.247 114 M C -3.074 172.896 176.300 -0.550 0.000 0.851 114 M CA -1.651 53.411 55.300 -0.396 0.000 0.785 114 M CB 0.931 33.365 32.600 -0.276 0.000 1.554 114 M HN 0.398 nan 8.290 nan 0.000 0.361 115 P HA 0.218 nan 4.420 nan 0.000 0.281 115 P C -0.893 176.208 177.300 -0.330 0.000 1.249 115 P CA -0.272 62.523 63.100 -0.508 0.000 0.810 115 P CB 1.607 32.974 31.700 -0.556 0.000 1.008 116 S N 1.968 117.516 115.700 -0.254 0.000 2.452 116 S HA 0.472 4.942 4.470 0.000 0.000 0.284 116 S C -0.168 174.314 174.600 -0.196 0.000 1.171 116 S CA -0.672 57.482 58.200 -0.078 0.000 1.064 116 S CB -0.780 62.443 63.200 0.038 0.000 0.967 116 S HN 0.250 nan 8.310 nan 0.000 0.484 117 I N 4.667 124.984 120.570 -0.421 0.000 2.474 117 I HA 0.501 4.671 4.170 0.000 0.000 0.294 117 I C 0.142 175.924 176.117 -0.557 0.000 1.005 117 I CA -0.775 60.204 61.300 -0.535 0.000 1.113 117 I CB 1.930 39.513 38.000 -0.695 0.000 1.289 117 I HN 0.511 nan 8.210 nan 0.000 0.436 118 R N 5.785 126.126 120.500 -0.266 0.000 2.393 118 R HA 0.606 4.946 4.340 0.000 0.000 0.310 118 R C -1.101 175.150 176.300 -0.083 0.000 0.968 118 R CA -0.327 55.697 56.100 -0.128 0.000 0.867 118 R CB 1.505 31.766 30.300 -0.066 0.000 1.124 118 R HN 0.759 nan 8.270 nan 0.000 0.450 119 Q N 3.073 122.889 119.800 0.027 0.000 2.527 119 Q HA 0.310 4.650 4.340 0.000 0.000 0.280 119 Q C -1.441 174.474 176.000 -0.143 0.000 0.977 119 Q CA -0.888 54.863 55.803 -0.086 0.000 0.837 119 Q CB 1.705 30.375 28.738 -0.113 0.000 1.454 119 Q HN 0.586 nan 8.270 nan 0.000 0.387 120 R N 1.672 121.981 120.500 -0.319 0.000 2.486 120 R HA 0.606 4.946 4.340 0.000 0.000 0.286 120 R C -0.976 175.008 176.300 -0.527 0.000 0.999 120 R CA -0.204 55.764 56.100 -0.220 0.000 0.993 120 R CB 0.857 31.097 30.300 -0.101 0.000 1.084 120 R HN 0.391 nan 8.270 nan 0.000 0.487 121 F N -0.963 119.018 119.950 0.053 0.000 2.613 121 F HA 0.274 4.802 4.527 0.000 0.000 0.314 121 F C 0.316 176.143 175.800 0.045 0.000 1.075 121 F CA -0.870 57.162 58.000 0.053 0.000 0.945 121 F CB 2.070 41.103 39.000 0.055 0.000 1.310 121 F HN 0.259 nan 8.300 nan 0.000 0.467 122 S N 1.740 117.590 115.700 0.249 0.000 2.448 122 S HA 0.761 5.231 4.470 0.000 0.000 0.320 122 S C -0.747 173.948 174.600 0.158 0.000 1.071 122 S CA -0.335 57.961 58.200 0.159 0.000 1.113 122 S CB -0.368 62.901 63.200 0.116 0.000 0.972 122 S HN 0.846 nan 8.310 nan 0.000 0.465 123 c N 2.268 120.945 118.600 0.128 0.000 3.314 123 c HA 0.606 5.176 4.570 0.000 0.000 0.344 123 c C -0.713 173.426 174.090 0.081 0.000 1.461 123 c CA -1.011 55.376 56.329 0.097 0.000 1.249 123 c CB 0.626 43.183 42.510 0.079 0.000 1.632 123 c HN 0.601 nan 8.230 nan 0.000 0.452 124 D N 0.801 121.239 120.400 0.064 0.000 2.342 124 D HA 0.321 4.961 4.640 0.000 0.000 0.260 124 D C 0.847 177.180 176.300 0.056 0.000 1.278 124 D CA 0.350 54.379 54.000 0.049 0.000 0.910 124 D CB 1.261 42.078 40.800 0.029 0.000 1.079 124 D HN 0.455 nan 8.370 nan 0.000 0.496 125 V N 2.564 122.510 119.914 0.054 0.000 3.307 125 V HA -0.061 4.059 4.120 0.000 0.000 0.253 125 V C 1.052 177.138 176.094 -0.014 0.000 1.149 125 V CA 0.360 62.691 62.300 0.052 0.000 1.112 125 V CB -0.255 31.618 31.823 0.084 0.000 0.777 125 V HN 0.647 nan 8.190 nan 0.000 0.464 126 S N 1.518 117.214 115.700 -0.007 0.000 2.626 126 S HA 0.304 4.774 4.470 0.000 0.000 0.303 126 S C 1.270 175.834 174.600 -0.060 0.000 1.256 126 S CA 0.562 58.749 58.200 -0.022 0.000 1.069 126 S CB 0.279 63.473 63.200 -0.010 0.000 0.807 126 S HN 1.352 nan 8.310 nan 0.000 0.500 127 G N 1.667 110.428 108.800 -0.065 0.000 2.179 127 G HA2 -0.276 3.685 3.960 0.000 0.000 0.220 127 G HA3 -0.276 3.685 3.960 0.000 0.000 0.220 127 G C 0.594 175.405 174.900 -0.149 0.000 0.990 127 G CA -0.030 45.014 45.100 -0.093 0.000 0.646 127 G HN 0.990 nan 8.290 nan 0.000 0.517 128 V N 0.881 120.694 119.914 -0.168 0.000 2.250 128 V HA -0.122 3.998 4.120 0.000 0.000 0.250 128 V C 1.668 177.697 176.094 -0.109 0.000 1.060 128 V CA 2.440 64.602 62.300 -0.231 0.000 1.030 128 V CB -0.202 31.580 31.823 -0.069 0.000 0.643 128 V HN 0.484 nan 8.190 nan 0.000 0.445 129 D N 0.374 120.749 120.400 -0.042 0.000 2.741 129 D HA 0.244 4.884 4.640 0.000 0.000 0.233 129 D C -0.118 176.156 176.300 -0.044 0.000 1.160 129 D CA 0.341 54.324 54.000 -0.028 0.000 1.003 129 D CB -0.082 40.714 40.800 -0.006 0.000 1.064 129 D HN 0.373 nan 8.370 nan 0.000 0.503 130 T N 0.091 114.606 114.554 -0.065 0.000 2.843 130 T HA 0.144 4.494 4.350 0.000 0.000 0.302 130 T C 1.029 175.691 174.700 -0.064 0.000 1.232 130 T CA -0.571 61.493 62.100 -0.060 0.000 1.009 130 T CB 2.268 71.096 68.868 -0.067 0.000 1.254 130 T HN -0.078 nan 8.240 nan 0.000 0.504 131 E N 1.036 121.205 120.200 -0.051 0.000 2.106 131 E HA -0.082 4.268 4.350 0.000 0.000 0.192 131 E C 2.234 178.799 176.600 -0.058 0.000 0.984 131 E CA 1.492 57.863 56.400 -0.048 0.000 0.806 131 E CB -0.173 29.505 29.700 -0.037 0.000 0.750 131 E HN 0.650 nan 8.360 nan 0.000 0.458 132 S N -0.301 115.362 115.700 -0.061 0.000 2.527 132 S HA 0.137 4.607 4.470 0.000 0.000 0.222 132 S C 1.281 175.823 174.600 -0.098 0.000 0.985 132 S CA 0.653 58.813 58.200 -0.066 0.000 0.921 132 S CB -0.149 63.019 63.200 -0.055 0.000 0.772 132 S HN 0.336 nan 8.310 nan 0.000 0.529 133 G N 1.375 110.102 108.800 -0.122 0.000 2.682 133 G HA2 0.117 4.078 3.960 0.000 0.000 0.256 133 G HA3 0.117 4.078 3.960 0.000 0.000 0.256 133 G C -0.002 174.758 174.900 -0.233 0.000 1.333 133 G CA -0.310 44.667 45.100 -0.205 0.000 0.904 133 G HN 1.472 nan 8.290 nan 0.000 0.569 134 A N -1.615 120.964 122.820 -0.402 0.000 2.299 134 A HA 0.890 5.210 4.320 0.000 0.000 0.332 134 A C 0.194 177.664 177.584 -0.189 0.000 1.131 134 A CA 0.576 52.428 52.037 -0.308 0.000 0.844 134 A CB 1.576 20.352 19.000 -0.374 0.000 1.251 134 A HN 1.528 nan 8.150 nan 0.000 0.486 135 T N 0.986 115.506 114.554 -0.057 0.000 2.934 135 T HA 0.343 4.693 4.350 0.000 0.000 0.328 135 T C -0.868 173.856 174.700 0.040 0.000 1.068 135 T CA -0.180 61.923 62.100 0.005 0.000 1.018 135 T CB 0.362 69.219 68.868 -0.018 0.000 1.009 135 T HN 0.802 nan 8.240 nan 0.000 0.471 136 c N 5.797 124.446 118.600 0.082 0.000 2.255 136 c HA 0.605 5.175 4.570 0.000 0.000 0.326 136 c C 0.229 174.289 174.090 -0.051 0.000 1.258 136 c CA -0.765 55.585 56.329 0.034 0.000 1.676 136 c CB -0.953 41.586 42.510 0.049 0.000 2.314 136 c HN 0.852 nan 8.230 nan 0.000 0.509 137 R N 5.315 125.798 120.500 -0.029 0.000 2.346 137 R HA 0.691 5.031 4.340 0.000 0.000 0.311 137 R C -0.919 175.347 176.300 -0.056 0.000 0.983 137 R CA -0.277 55.800 56.100 -0.038 0.000 0.880 137 R CB 1.263 31.565 30.300 0.003 0.000 1.100 137 R HN 0.703 nan 8.270 nan 0.000 0.453 138 I N 3.073 123.575 120.570 -0.112 0.000 2.410 138 I HA 0.285 4.455 4.170 0.000 0.000 0.286 138 I C -0.333 175.733 176.117 -0.085 0.000 1.009 138 I CA -0.679 60.529 61.300 -0.154 0.000 1.111 138 I CB 1.714 39.450 38.000 -0.439 0.000 1.262 138 I HN 0.340 nan 8.210 nan 0.000 0.443 139 K N 8.081 128.475 120.400 -0.010 0.000 2.265 139 K HA 0.656 4.976 4.320 0.000 0.000 0.267 139 K C -0.776 175.624 176.600 -0.333 0.000 0.994 139 K CA -0.565 55.681 56.287 -0.068 0.000 0.860 139 K CB 2.221 34.799 32.500 0.129 0.000 1.099 139 K HN 0.602 nan 8.250 nan 0.000 0.448 140 I N -1.172 119.178 120.570 -0.366 0.000 2.533 140 I HA 0.787 4.957 4.170 0.000 0.000 0.290 140 I C -0.543 175.364 176.117 -0.349 0.000 1.056 140 I CA -0.572 60.466 61.300 -0.436 0.000 1.057 140 I CB 2.216 40.121 38.000 -0.158 0.000 1.240 140 I HN 0.658 nan 8.210 nan 0.000 0.423 141 G N 2.831 111.419 108.800 -0.353 0.000 2.649 141 G HA2 0.408 4.368 3.960 0.000 0.000 0.290 141 G HA3 0.408 4.368 3.960 0.000 0.000 0.290 141 G C -1.352 173.674 174.900 0.210 0.000 1.426 141 G CA -0.693 44.415 45.100 0.013 0.000 0.794 141 G HN 0.775 nan 8.290 nan 0.000 0.483 142 S N -0.669 115.196 115.700 0.274 0.000 2.558 142 S HA 0.027 4.497 4.470 0.000 0.000 0.288 142 S C 0.885 175.726 174.600 0.403 0.000 1.318 142 S CA 0.019 58.415 58.200 0.327 0.000 1.056 142 S CB 0.246 63.658 63.200 0.354 0.000 0.853 142 S HN 0.577 nan 8.310 nan 0.000 0.505 143 W N 3.331 124.708 121.300 0.128 0.000 2.576 143 W HA -0.022 4.638 4.660 -0.000 0.000 0.275 143 W C 1.544 178.039 176.519 -0.040 0.000 1.241 143 W CA 1.199 58.565 57.345 0.034 0.000 1.328 143 W CB -0.209 29.254 29.460 0.004 0.000 1.092 143 W HN 0.930 nan 8.180 nan 0.000 0.586 144 T N -3.773 110.831 114.554 0.083 0.000 2.975 144 T HA 0.166 4.516 4.350 0.000 0.000 0.257 144 T C -0.339 174.306 174.700 -0.091 0.000 1.003 144 T CA 0.006 62.048 62.100 -0.096 0.000 0.932 144 T CB -0.125 68.637 68.868 -0.176 0.000 1.087 144 T HN -0.071 nan 8.240 nan 0.000 0.512 145 H N 2.744 121.938 119.070 0.207 0.000 2.488 145 H HA 0.447 5.003 4.556 0.000 0.000 0.322 145 H C 0.545 175.901 175.328 0.045 0.000 1.078 145 H CA -0.929 55.143 56.048 0.041 0.000 1.260 145 H CB 0.742 30.526 29.762 0.037 0.000 1.425 145 H HN 0.446 nan 8.280 nan 0.000 0.471 146 H N 0.136 119.200 119.070 -0.010 0.000 2.509 146 H HA 0.089 4.645 4.556 0.000 0.000 0.360 146 H C 0.872 176.111 175.328 -0.149 0.000 1.398 146 H CA -0.085 55.680 56.048 -0.471 0.000 1.429 146 H CB 0.824 30.169 29.762 -0.694 0.000 1.611 146 H HN 0.690 nan 8.280 nan 0.000 0.606 147 S N 0.408 116.148 115.700 0.067 0.000 2.440 147 S HA -0.212 4.258 4.470 0.000 0.000 0.240 147 S C 1.707 176.379 174.600 0.120 0.000 1.014 147 S CA 1.268 59.517 58.200 0.080 0.000 0.980 147 S CB -0.453 62.759 63.200 0.020 0.000 0.775 147 S HN 0.640 nan 8.310 nan 0.000 0.499 148 R N 1.027 121.686 120.500 0.266 0.000 2.236 148 R HA 0.141 4.481 4.340 0.000 0.000 0.208 148 R C 2.038 178.410 176.300 0.121 0.000 1.036 148 R CA 1.241 57.451 56.100 0.184 0.000 1.001 148 R CB -0.078 30.332 30.300 0.184 0.000 0.896 148 R HN 0.663 nan 8.270 nan 0.000 0.464 149 E N -0.189 120.059 120.200 0.080 0.000 2.228 149 E HA 0.200 4.550 4.350 0.000 0.000 0.197 149 E C 0.310 176.862 176.600 -0.080 0.000 0.909 149 E CA 0.323 56.685 56.400 -0.063 0.000 0.911 149 E CB 0.770 30.383 29.700 -0.146 0.000 0.887 149 E HN 0.070 nan 8.360 nan 0.000 0.481 150 I N 1.520 122.090 120.570 0.000 0.000 2.545 150 I HA 0.208 4.378 4.170 0.000 0.000 0.292 150 I C -0.860 175.310 176.117 0.089 0.000 1.040 150 I CA -0.782 60.545 61.300 0.044 0.000 1.068 150 I CB 2.174 40.242 38.000 0.112 0.000 1.251 150 I HN -0.018 nan 8.210 nan 0.000 0.424 151 S N 5.512 121.264 115.700 0.087 0.000 2.557 151 S HA 0.770 5.240 4.470 0.000 0.000 0.291 151 S C -0.705 173.959 174.600 0.105 0.000 1.116 151 S CA -0.721 57.535 58.200 0.093 0.000 0.992 151 S CB 1.811 65.053 63.200 0.071 0.000 1.028 151 S HN 0.482 nan 8.310 nan 0.000 0.484 152 V N -0.575 119.404 119.914 0.108 0.000 2.581 152 V HA 0.803 4.923 4.120 0.000 0.000 0.303 152 V C -1.179 174.967 176.094 0.087 0.000 1.041 152 V CA -0.528 61.834 62.300 0.104 0.000 0.907 152 V CB 1.545 33.428 31.823 0.100 0.000 0.994 152 V HN 0.962 nan 8.190 nan 0.000 0.442 153 D N 3.766 124.216 120.400 0.084 0.000 2.857 153 D HA 0.493 5.133 4.640 0.000 0.000 0.227 153 D C -2.949 173.390 176.300 0.064 0.000 1.192 153 D CA -1.002 53.039 54.000 0.069 0.000 0.857 153 D CB 2.964 43.804 40.800 0.068 0.000 1.645 153 D HN 0.388 nan 8.370 nan 0.000 0.482 154 P HA 0.210 nan 4.420 nan 0.000 0.286 154 P C 0.038 177.368 177.300 0.050 0.000 1.293 154 P CA 0.091 63.218 63.100 0.046 0.000 0.770 154 P CB 0.725 32.447 31.700 0.036 0.000 1.206 155 T N -5.479 109.104 114.554 0.049 0.000 2.572 155 T HA 0.271 4.621 4.350 0.000 0.000 0.274 155 T C -0.568 174.161 174.700 0.048 0.000 0.949 155 T CA -0.661 61.469 62.100 0.051 0.000 1.126 155 T CB -0.739 68.165 68.868 0.061 0.000 1.478 155 T HN 0.174 nan 8.240 nan 0.000 0.492 156 T N 2.134 116.719 114.554 0.052 0.000 2.276 156 T HA -0.038 4.312 4.350 0.000 0.000 0.202 156 T C 0.922 175.650 174.700 0.047 0.000 1.117 156 T CA 0.914 63.044 62.100 0.050 0.000 1.808 156 T CB -0.566 68.340 68.868 0.063 0.000 1.045 156 T HN 0.632 nan 8.240 nan 0.000 0.441 157 E N 2.133 122.354 120.200 0.036 0.000 2.442 157 E HA -0.051 4.299 4.350 0.000 0.000 0.195 157 E C 1.793 178.407 176.600 0.023 0.000 1.030 157 E CA -0.094 56.323 56.400 0.029 0.000 0.869 157 E CB 0.174 29.887 29.700 0.022 0.000 0.857 157 E HN 0.514 nan 8.360 nan 0.000 0.505 158 N N 1.738 120.452 118.700 0.024 0.000 2.030 158 N HA -0.112 4.628 4.740 0.000 0.000 0.194 158 N C 0.503 176.020 175.510 0.012 0.000 1.074 158 N CA 1.208 54.268 53.050 0.016 0.000 0.860 158 N CB -0.882 37.615 38.487 0.018 0.000 1.055 158 N HN 0.059 nan 8.380 nan 0.000 0.429 159 S N 1.757 117.468 115.700 0.018 0.000 4.263 159 S HA -0.216 4.254 4.470 0.000 0.000 0.508 159 S C -0.053 174.537 174.600 -0.017 0.000 1.062 159 S CA -0.095 58.109 58.200 0.006 0.000 0.854 159 S CB -0.583 62.645 63.200 0.048 0.000 0.878 159 S HN 0.420 nan 8.310 nan 0.000 0.448 160 D N 1.918 122.287 120.400 -0.053 0.000 2.520 160 D HA 0.024 4.664 4.640 0.000 0.000 0.243 160 D C 0.724 176.990 176.300 -0.057 0.000 1.160 160 D CA 0.027 53.990 54.000 -0.060 0.000 0.877 160 D CB 0.321 41.072 40.800 -0.083 0.000 1.150 160 D HN 0.471 nan 8.370 nan 0.000 0.494 161 D N 1.830 122.211 120.400 -0.032 0.000 2.357 161 D HA -0.145 4.495 4.640 0.000 0.000 0.216 161 D C 0.885 177.175 176.300 -0.016 0.000 0.973 161 D CA 1.258 55.252 54.000 -0.009 0.000 0.912 161 D CB -0.021 40.765 40.800 -0.024 0.000 0.900 161 D HN 0.404 nan 8.370 nan 0.000 0.501 162 S N -1.024 114.647 115.700 -0.048 0.000 2.902 162 S HA 0.086 4.556 4.470 0.000 0.000 0.250 162 S C 1.006 175.592 174.600 -0.023 0.000 1.046 162 S CA -0.603 57.591 58.200 -0.010 0.000 1.069 162 S CB -0.041 63.113 63.200 -0.075 0.000 0.967 162 S HN 0.263 nan 8.310 nan 0.000 0.530 163 E N 0.262 120.361 120.200 -0.168 0.000 2.418 163 E HA -0.076 4.274 4.350 0.000 0.000 0.197 163 E C 0.364 176.724 176.600 -0.400 0.000 1.026 163 E CA 0.659 56.872 56.400 -0.312 0.000 0.862 163 E CB -0.317 29.108 29.700 -0.459 0.000 0.799 163 E HN 0.692 nan 8.360 nan 0.000 0.518 164 Y N -0.798 119.483 120.300 -0.031 0.000 2.445 164 Y HA 0.268 4.819 4.550 0.000 0.000 0.247 164 Y C 0.195 176.034 175.900 -0.102 0.000 1.129 164 Y CA -1.288 56.721 58.100 -0.152 0.000 1.251 164 Y CB 0.129 38.315 38.460 -0.457 0.000 1.176 164 Y HN -0.008 nan 8.280 nan 0.000 0.522 165 F N 1.213 121.147 119.950 -0.026 0.000 2.563 165 F HA 0.183 4.710 4.527 0.000 0.000 0.363 165 F C 1.070 176.859 175.800 -0.018 0.000 1.123 165 F CA -0.241 57.750 58.000 -0.015 0.000 1.307 165 F CB 0.634 39.632 39.000 -0.002 0.000 1.115 165 F HN -0.203 nan 8.300 nan 0.000 0.592 166 S N 3.753 119.077 115.700 -0.625 0.000 2.564 166 S HA 0.076 4.546 4.470 0.000 0.000 0.278 166 S C 0.882 175.309 174.600 -0.289 0.000 1.333 166 S CA -0.306 57.672 58.200 -0.371 0.000 1.048 166 S CB 0.723 63.722 63.200 -0.335 0.000 0.900 166 S HN 0.780 nan 8.310 nan 0.000 0.505 167 Q N 3.347 122.957 119.800 -0.316 0.000 2.331 167 Q HA -0.033 4.307 4.340 0.000 0.000 0.203 167 Q C 0.347 176.086 176.000 -0.436 0.000 0.944 167 Q CA 1.097 56.675 55.803 -0.375 0.000 0.892 167 Q CB -0.302 28.106 28.738 -0.550 0.000 0.983 167 Q HN 0.892 nan 8.270 nan 0.000 0.482 168 Y N 1.461 121.756 120.300 -0.009 0.000 2.490 168 Y HA 0.230 4.780 4.550 0.000 0.000 0.281 168 Y C 1.012 176.916 175.900 0.007 0.000 1.174 168 Y CA -0.264 57.835 58.100 -0.001 0.000 1.295 168 Y CB 0.225 38.679 38.460 -0.010 0.000 1.062 168 Y HN 0.014 nan 8.280 nan 0.000 0.522 169 S N 0.788 116.527 115.700 0.064 0.000 2.560 169 S HA 0.004 4.474 4.470 0.000 0.000 0.284 169 S C 1.583 176.282 174.600 0.166 0.000 1.327 169 S CA -0.441 57.831 58.200 0.121 0.000 1.055 169 S CB 0.726 63.976 63.200 0.084 0.000 0.868 169 S HN 0.520 nan 8.310 nan 0.000 0.506 170 R N 1.902 122.496 120.500 0.157 0.000 2.237 170 R HA 0.074 4.414 4.340 0.000 0.000 0.219 170 R C -0.415 175.663 176.300 -0.370 0.000 1.080 170 R CA 1.031 57.046 56.100 -0.142 0.000 0.995 170 R CB 0.012 30.153 30.300 -0.265 0.000 0.875 170 R HN 0.608 nan 8.270 nan 0.000 0.462 171 F N -0.712 119.370 119.950 0.220 0.000 2.631 171 F HA 0.365 4.892 4.527 0.000 0.000 0.350 171 F C -0.172 175.800 175.800 0.288 0.000 1.080 171 F CA -1.221 56.934 58.000 0.259 0.000 1.026 171 F CB 1.057 40.279 39.000 0.371 0.000 1.347 171 F HN -0.077 nan 8.300 nan 0.000 0.501 172 E N -0.087 120.331 120.200 0.364 0.000 2.383 172 E HA 0.621 4.971 4.350 0.000 0.000 0.275 172 E C -1.762 174.794 176.600 -0.074 0.000 0.918 172 E CA -0.794 55.668 56.400 0.103 0.000 0.764 172 E CB 2.500 32.240 29.700 0.068 0.000 1.252 172 E HN 0.503 nan 8.360 nan 0.000 0.449 173 I N 3.020 123.388 120.570 -0.336 0.000 2.331 173 I HA 0.151 4.322 4.170 0.000 0.000 0.292 173 I C 0.922 176.942 176.117 -0.161 0.000 0.998 173 I CA -0.576 60.540 61.300 -0.306 0.000 1.267 173 I CB 1.071 38.756 38.000 -0.526 0.000 1.386 173 I HN 0.569 nan 8.210 nan 0.000 0.476 174 L N 3.710 124.872 121.223 -0.101 0.000 2.121 174 L HA 0.210 4.551 4.340 0.000 0.000 0.200 174 L C 0.282 177.105 176.870 -0.079 0.000 1.077 174 L CA 0.936 55.730 54.840 -0.078 0.000 0.766 174 L CB -0.092 41.929 42.059 -0.063 0.000 0.931 174 L HN 0.618 nan 8.230 nan 0.000 0.452 175 D N -2.086 118.265 120.400 -0.081 0.000 2.623 175 D HA 0.476 5.116 4.640 0.000 0.000 0.241 175 D C -1.541 174.715 176.300 -0.074 0.000 1.241 175 D CA -0.248 53.712 54.000 -0.068 0.000 0.788 175 D CB 2.572 43.344 40.800 -0.047 0.000 1.413 175 D HN -0.260 nan 8.370 nan 0.000 0.429 176 V N 1.626 121.512 119.914 -0.047 0.000 2.623 176 V HA 0.720 4.840 4.120 0.000 0.000 0.304 176 V C -0.423 175.674 176.094 0.005 0.000 1.054 176 V CA -0.574 61.712 62.300 -0.023 0.000 0.882 176 V CB 1.675 33.518 31.823 0.032 0.000 1.002 176 V HN 0.781 nan 8.190 nan 0.000 0.424 177 T N 1.799 116.355 114.554 0.004 0.000 2.900 177 T HA 0.753 5.103 4.350 0.000 0.000 0.295 177 T C -1.091 173.618 174.700 0.015 0.000 1.044 177 T CA -0.907 61.199 62.100 0.010 0.000 0.995 177 T CB 2.214 71.083 68.868 0.002 0.000 1.072 177 T HN 0.581 nan 8.240 nan 0.000 0.473 178 Q N 1.465 121.276 119.800 0.019 0.000 2.310 178 Q HA 0.522 4.862 4.340 0.000 0.000 0.270 178 Q C -1.325 174.686 176.000 0.019 0.000 1.025 178 Q CA -0.934 54.879 55.803 0.017 0.000 0.772 178 Q CB 2.778 31.528 28.738 0.019 0.000 1.253 178 Q HN 0.601 nan 8.270 nan 0.000 0.450 179 K N 2.170 122.582 120.400 0.020 0.000 2.502 179 K HA 0.267 4.587 4.320 0.000 0.000 0.254 179 K C -0.836 175.784 176.600 0.033 0.000 0.947 179 K CA -0.924 55.378 56.287 0.025 0.000 0.834 179 K CB 1.606 34.120 32.500 0.022 0.000 1.112 179 K HN 0.432 nan 8.250 nan 0.000 0.427 180 K N 1.904 122.327 120.400 0.038 0.000 2.276 180 K HA 0.210 4.530 4.320 0.000 0.000 0.259 180 K C -0.280 176.354 176.600 0.057 0.000 1.001 180 K CA 0.091 56.408 56.287 0.051 0.000 0.927 180 K CB 0.468 33.000 32.500 0.054 0.000 0.969 180 K HN 0.367 nan 8.250 nan 0.000 0.490 181 N N -0.188 118.559 118.700 0.078 0.000 3.038 181 N HA 0.410 5.150 4.740 0.000 0.000 0.307 181 N C -1.413 174.155 175.510 0.097 0.000 1.441 181 N CA -0.941 52.158 53.050 0.081 0.000 0.772 181 N CB 1.951 40.497 38.487 0.098 0.000 1.651 181 N HN 0.613 nan 8.380 nan 0.000 0.593 182 S N 0.418 116.166 115.700 0.081 0.000 2.614 182 S HA 0.458 4.928 4.470 0.000 0.000 0.259 182 S C -1.584 173.038 174.600 0.036 0.000 1.118 182 S CA -0.525 57.724 58.200 0.081 0.000 1.065 182 S CB -0.008 63.221 63.200 0.048 0.000 1.121 182 S HN 0.243 nan 8.310 nan 0.000 0.458 183 V N 3.766 123.710 119.914 0.051 0.000 2.581 183 V HA 0.653 4.773 4.120 0.000 0.000 0.303 183 V C 0.191 176.160 176.094 -0.208 0.000 1.041 183 V CA -0.634 61.566 62.300 -0.167 0.000 0.907 183 V CB 2.120 33.711 31.823 -0.388 0.000 0.994 183 V HN 0.785 nan 8.190 nan 0.000 0.442 184 T N 3.700 118.067 114.554 -0.312 0.000 2.779 184 T HA 0.631 4.981 4.350 0.000 0.000 0.280 184 T C -1.080 173.432 174.700 -0.313 0.000 0.987 184 T CA -0.133 61.880 62.100 -0.144 0.000 0.966 184 T CB 0.504 69.331 68.868 -0.067 0.000 0.933 184 T HN 0.427 nan 8.240 nan 0.000 0.442 185 Y N 1.075 121.405 120.300 0.050 0.000 2.387 185 Y HA 0.290 4.840 4.550 0.000 0.000 0.336 185 Y C 1.924 177.818 175.900 -0.011 0.000 1.067 185 Y CA -1.149 56.945 58.100 -0.009 0.000 1.114 185 Y CB 1.207 39.621 38.460 -0.077 0.000 1.208 185 Y HN 0.731 nan 8.280 nan 0.000 0.458 186 S N -0.398 115.365 115.700 0.105 0.000 2.387 186 S HA -0.289 4.181 4.470 0.000 0.000 0.230 186 S C 1.955 176.589 174.600 0.057 0.000 1.035 186 S CA 1.479 59.713 58.200 0.057 0.000 1.014 186 S CB -1.285 61.935 63.200 0.034 0.000 0.836 186 S HN 0.942 nan 8.310 nan 0.000 0.466 187 C N 1.153 120.489 119.300 0.061 0.000 2.413 187 C HA 0.191 4.651 4.460 0.000 0.000 0.277 187 C C 1.258 176.258 174.990 0.017 0.000 1.265 187 C CA -0.852 58.169 59.018 0.006 0.000 1.752 187 C CB -1.946 25.753 27.740 -0.068 0.000 1.998 187 C HN 0.647 nan 8.230 nan 0.000 0.489 188 C N 0.769 120.115 119.300 0.077 0.000 2.396 188 C HA 0.471 4.931 4.460 0.000 0.000 0.321 188 C C -0.940 174.155 174.990 0.175 0.000 1.233 188 C CA -0.798 58.295 59.018 0.125 0.000 1.440 188 C CB 0.938 28.747 27.740 0.116 0.000 2.110 188 C HN 0.259 nan 8.230 nan 0.000 0.473 189 P HA -0.175 nan 4.420 nan 0.000 0.216 189 P C 0.615 177.931 177.300 0.026 0.000 1.167 189 P CA 1.616 64.751 63.100 0.058 0.000 0.914 189 P CB 0.205 31.928 31.700 0.038 0.000 0.793 190 E N -0.889 119.313 120.200 0.004 0.000 2.602 190 E HA 0.443 4.793 4.350 0.000 0.000 0.255 190 E C -0.047 176.486 176.600 -0.112 0.000 1.268 190 E CA -0.595 55.705 56.400 -0.166 0.000 1.007 190 E CB 0.433 29.852 29.700 -0.467 0.000 1.208 190 E HN -0.033 nan 8.360 nan 0.000 0.584 191 A N 0.634 123.328 122.820 -0.210 0.000 2.306 191 A HA 0.480 4.801 4.320 0.000 0.000 0.314 191 A C -1.357 176.101 177.584 -0.208 0.000 1.164 191 A CA -0.409 51.576 52.037 -0.087 0.000 0.822 191 A CB 0.197 19.164 19.000 -0.054 0.000 1.130 191 A HN 0.491 nan 8.150 nan 0.000 0.496 192 Y N 1.342 121.778 120.300 0.226 0.000 2.376 192 Y HA 0.285 4.835 4.550 0.000 0.000 0.326 192 Y C 0.458 176.516 175.900 0.264 0.000 0.970 192 Y CA -0.376 57.885 58.100 0.268 0.000 1.248 192 Y CB 1.126 39.760 38.460 0.290 0.000 1.117 192 Y HN 0.740 nan 8.280 nan 0.000 0.476 193 E N 2.564 122.931 120.200 0.279 0.000 2.404 193 E HA 0.243 4.593 4.350 0.000 0.000 0.261 193 E C -0.871 175.890 176.600 0.268 0.000 1.074 193 E CA 0.151 56.686 56.400 0.226 0.000 0.917 193 E CB 0.643 30.433 29.700 0.150 0.000 0.965 193 E HN 0.691 nan 8.360 nan 0.000 0.433 194 D N -1.564 118.959 120.400 0.207 0.000 2.663 194 D HA 0.271 4.911 4.640 0.000 0.000 0.233 194 D C -1.531 174.817 176.300 0.080 0.000 1.240 194 D CA -0.726 53.358 54.000 0.140 0.000 0.774 194 D CB 0.784 41.706 40.800 0.202 0.000 1.443 194 D HN 0.134 nan 8.370 nan 0.000 0.441 195 V N 0.660 120.585 119.914 0.018 0.000 2.394 195 V HA 0.403 4.523 4.120 0.000 0.000 0.282 195 V C -0.106 175.982 176.094 -0.011 0.000 1.031 195 V CA -0.576 61.732 62.300 0.013 0.000 0.881 195 V CB 1.233 33.058 31.823 0.005 0.000 0.982 195 V HN 0.639 nan 8.190 nan 0.000 0.451 196 E N 4.072 124.279 120.200 0.012 0.000 2.134 196 E HA 0.527 4.877 4.350 0.000 0.000 0.278 196 E C -1.463 175.132 176.600 -0.008 0.000 0.959 196 E CA -0.452 55.951 56.400 0.006 0.000 0.783 196 E CB 1.734 31.455 29.700 0.035 0.000 1.095 196 E HN 0.491 nan 8.360 nan 0.000 0.399 197 V N 3.670 123.565 119.914 -0.033 0.000 2.398 197 V HA 0.261 4.381 4.120 0.000 0.000 0.286 197 V C -0.266 175.811 176.094 -0.029 0.000 1.026 197 V CA -0.671 61.617 62.300 -0.020 0.000 0.868 197 V CB 1.707 33.515 31.823 -0.025 0.000 0.982 197 V HN 0.621 nan 8.190 nan 0.000 0.443 198 S N 5.295 120.982 115.700 -0.022 0.000 2.422 198 S HA 0.536 5.006 4.470 0.000 0.000 0.308 198 S C -0.498 174.051 174.600 -0.085 0.000 1.097 198 S CA -0.346 57.828 58.200 -0.044 0.000 1.099 198 S CB 1.043 64.228 63.200 -0.024 0.000 0.976 198 S HN 0.578 nan 8.310 nan 0.000 0.471 199 L N 4.917 126.047 121.223 -0.154 0.000 2.272 199 L HA 0.502 4.842 4.340 0.000 0.000 0.284 199 L C -0.387 176.453 176.870 -0.049 0.000 1.045 199 L CA -0.309 54.361 54.840 -0.283 0.000 0.842 199 L CB 0.304 41.957 42.059 -0.677 0.000 1.224 199 L HN 0.509 nan 8.230 nan 0.000 0.430 200 N N 5.143 123.819 118.700 -0.040 0.000 2.439 200 N HA 0.521 5.261 4.740 0.000 0.000 0.249 200 N C -1.096 174.448 175.510 0.058 0.000 1.003 200 N CA -0.305 52.752 53.050 0.011 0.000 0.942 200 N CB 0.336 38.797 38.487 -0.043 0.000 1.115 200 N HN 0.415 nan 8.380 nan 0.000 0.505 201 F N 1.038 120.882 119.950 -0.176 0.000 2.726 201 F HA 0.752 5.279 4.527 0.000 0.000 0.324 201 F C -0.842 174.928 175.800 -0.050 0.000 1.140 201 F CA -1.333 56.576 58.000 -0.152 0.000 0.964 201 F CB 1.069 39.944 39.000 -0.209 0.000 1.399 201 F HN 0.453 nan 8.300 nan 0.000 0.491 202 R N 0.724 121.133 120.500 -0.152 0.000 2.716 202 R HA 0.435 4.775 4.340 0.000 0.000 0.271 202 R C -1.685 174.711 176.300 0.160 0.000 1.028 202 R CA -1.177 54.821 56.100 -0.170 0.000 0.883 202 R CB 1.828 32.052 30.300 -0.127 0.000 1.250 202 R HN 0.881 nan 8.270 nan 0.000 0.465 203 K N 1.756 122.236 120.400 0.133 0.000 2.276 203 K HA 0.147 4.468 4.320 0.000 0.000 0.259 203 K C -0.548 176.021 176.600 -0.051 0.000 1.001 203 K CA -0.195 56.085 56.287 -0.012 0.000 0.927 203 K CB 0.751 33.189 32.500 -0.103 0.000 0.969 203 K HN 0.509 nan 8.250 nan 0.000 0.490 204 K N 0.410 120.743 120.400 -0.112 0.000 2.120 204 K HA 0.203 4.524 4.320 0.000 0.000 0.245 204 K C 0.348 176.912 176.600 -0.059 0.000 1.024 204 K CA -0.419 55.833 56.287 -0.058 0.000 0.906 204 K CB 0.989 33.458 32.500 -0.050 0.000 1.051 204 K HN 0.774 nan 8.250 nan 0.000 0.491 205 G N 0.000 108.777 108.800 -0.038 0.000 5.446 205 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 205 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925