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 2oc0_1_C DATA FIRST_RESID 29 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.090 176.094 -0.007 0.000 1.182 29 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 29 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 30 E N 2.011 122.208 120.200 -0.005 0.000 2.212 30 E HA 0.724 5.074 4.350 -0.000 0.000 0.268 30 E C 0.024 176.623 176.600 -0.002 0.000 0.902 30 E CA -0.697 55.700 56.400 -0.005 0.000 0.779 30 E CB 2.800 32.498 29.700 -0.004 0.000 1.172 30 E HN 0.867 nan 8.360 nan 0.000 0.409 31 G N 1.117 109.915 108.800 -0.003 0.000 2.400 31 G HA2 0.243 4.203 3.960 -0.000 0.000 0.333 31 G HA3 0.243 4.203 3.960 -0.000 0.000 0.333 31 G C -0.010 174.897 174.900 0.011 0.000 1.143 31 G CA -0.373 44.728 45.100 0.002 0.000 0.914 31 G HN 0.440 nan 8.290 nan 0.000 0.480 32 E N -0.084 120.129 120.200 0.021 0.000 2.318 32 E HA 0.081 4.431 4.350 -0.000 0.000 0.193 32 E C 0.687 177.318 176.600 0.051 0.000 0.998 32 E CA 0.327 56.750 56.400 0.038 0.000 0.859 32 E CB 0.621 30.345 29.700 0.041 0.000 0.812 32 E HN 0.222 nan 8.360 nan 0.000 0.492 33 V N 1.834 121.771 119.914 0.038 0.000 2.417 33 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 33 V C -0.660 175.443 176.094 0.014 0.000 1.024 33 V CA -0.879 61.447 62.300 0.042 0.000 0.861 33 V CB 1.581 33.428 31.823 0.040 0.000 0.985 33 V HN -0.003 nan 8.190 nan 0.000 0.436 34 Q N 3.860 123.666 119.800 0.011 0.000 2.293 34 Q HA 0.609 4.949 4.340 -0.000 0.000 0.261 34 Q C -0.679 175.284 176.000 -0.062 0.000 0.960 34 Q CA -0.192 55.591 55.803 -0.034 0.000 0.882 34 Q CB 2.169 30.877 28.738 -0.051 0.000 1.275 34 Q HN 0.667 nan 8.270 nan 0.000 0.445 35 I N 3.315 123.830 120.570 -0.091 0.000 2.301 35 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 35 I C -0.153 175.851 176.117 -0.189 0.000 1.046 35 I CA -0.865 60.361 61.300 -0.124 0.000 1.282 35 I CB 0.201 38.137 38.000 -0.107 0.000 1.409 35 I HN 0.352 nan 8.210 nan 0.000 0.484 36 V N 3.046 122.775 119.914 -0.307 0.000 3.019 36 V HA 0.940 5.059 4.120 -0.000 0.000 0.317 36 V C -0.154 175.610 176.094 -0.550 0.000 1.094 36 V CA -0.449 61.598 62.300 -0.423 0.000 1.000 36 V CB 1.959 33.480 31.823 -0.503 0.000 1.060 36 V HN 0.763 nan 8.190 nan 0.000 0.443 37 S N 0.647 116.107 115.700 -0.399 0.000 2.537 37 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 37 S C -0.329 174.211 174.600 -0.100 0.000 1.142 37 S CA -0.081 57.969 58.200 -0.250 0.000 0.870 37 S CB 1.435 64.563 63.200 -0.121 0.000 1.112 37 S HN 1.716 nan 8.310 nan 0.000 0.466 38 T N -0.871 113.715 114.554 0.052 0.000 2.893 38 T HA 0.792 5.142 4.350 -0.000 0.000 0.281 38 T C 1.470 176.203 174.700 0.055 0.000 1.027 38 T CA -0.339 61.812 62.100 0.084 0.000 0.953 38 T CB 0.444 69.416 68.868 0.175 0.000 1.434 38 T HN 1.182 nan 8.240 nan 0.000 0.597 39 A N 0.079 122.928 122.820 0.049 0.000 2.014 39 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 39 A C 2.286 179.897 177.584 0.045 0.000 1.163 39 A CA 1.625 53.683 52.037 0.034 0.000 0.652 39 A CB -1.518 17.497 19.000 0.025 0.000 0.808 39 A HN 0.882 nan 8.150 nan 0.000 0.449 40 T N -0.415 114.177 114.554 0.063 0.000 2.814 40 T HA 0.064 4.414 4.350 -0.000 0.000 0.254 40 T C 1.028 175.779 174.700 0.084 0.000 1.037 40 T CA 1.143 63.281 62.100 0.064 0.000 1.143 40 T CB -0.118 68.786 68.868 0.060 0.000 0.866 40 T HN 0.734 nan 8.240 nan 0.000 0.431 41 Q N 0.495 120.374 119.800 0.132 0.000 2.814 41 Q HA 0.440 4.780 4.340 -0.000 0.000 0.322 41 Q C -1.823 174.310 176.000 0.222 0.000 0.888 41 Q CA -0.755 55.146 55.803 0.163 0.000 0.768 41 Q CB 1.121 29.959 28.738 0.166 0.000 1.443 41 Q HN 0.139 nan 8.270 nan 0.000 0.497 42 T N 1.178 115.865 114.554 0.222 0.000 2.887 42 T HA 0.815 5.165 4.350 -0.000 0.000 0.288 42 T C -0.641 174.242 174.700 0.305 0.000 1.021 42 T CA -0.288 61.891 62.100 0.132 0.000 1.000 42 T CB 0.666 69.549 68.868 0.025 0.000 1.034 42 T HN 0.548 nan 8.240 nan 0.000 0.467 43 F N -0.378 119.577 119.950 0.007 0.000 3.360 43 F HA 0.825 5.352 4.527 -0.000 0.000 0.327 43 F C -2.215 173.599 175.800 0.023 0.000 1.186 43 F CA -1.606 56.403 58.000 0.016 0.000 0.903 43 F CB 0.663 39.663 39.000 0.001 0.000 1.533 43 F HN 0.406 nan 8.300 nan 0.000 0.515 44 L N 0.786 122.135 121.223 0.210 0.000 2.283 44 L HA 0.970 5.310 4.340 -0.000 0.000 0.259 44 L C -0.811 176.178 176.870 0.197 0.000 1.027 44 L CA -1.265 53.634 54.840 0.099 0.000 0.828 44 L CB 1.975 44.112 42.059 0.130 0.000 1.380 44 L HN 1.006 nan 8.230 nan 0.000 0.425 45 A N -0.010 122.899 122.820 0.148 0.000 2.515 45 A HA 0.854 5.174 4.320 -0.000 0.000 0.298 45 A C -1.032 176.667 177.584 0.192 0.000 1.059 45 A CA -0.428 51.747 52.037 0.231 0.000 0.698 45 A CB 1.978 21.127 19.000 0.248 0.000 1.289 45 A HN 0.562 nan 8.150 nan 0.000 0.404 46 T N 0.857 115.561 114.554 0.249 0.000 2.848 46 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 46 T C -0.708 174.158 174.700 0.277 0.000 0.995 46 T CA -0.230 62.002 62.100 0.220 0.000 0.970 46 T CB 0.916 69.908 68.868 0.207 0.000 0.976 46 T HN 0.697 nan 8.240 nan 0.000 0.441 47 C N 4.358 123.774 119.300 0.193 0.000 2.303 47 C HA 0.582 5.042 4.460 -0.000 0.000 0.341 47 C C 0.226 175.349 174.990 0.221 0.000 1.244 47 C CA -0.733 58.395 59.018 0.183 0.000 1.765 47 C CB -1.834 25.963 27.740 0.096 0.000 2.379 47 C HN 0.712 nan 8.230 nan 0.000 0.530 48 I N 3.738 124.525 120.570 0.362 0.000 2.478 48 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 48 I C 0.119 176.443 176.117 0.344 0.000 1.042 48 I CA -0.285 61.201 61.300 0.310 0.000 1.067 48 I CB 1.136 39.297 38.000 0.268 0.000 1.233 48 I HN 0.789 nan 8.210 nan 0.000 0.431 49 N N 4.556 123.366 118.700 0.183 0.000 2.738 49 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 49 N C 0.894 176.489 175.510 0.142 0.000 1.047 49 N CA 0.540 53.681 53.050 0.151 0.000 0.707 49 N CB -0.601 37.985 38.487 0.165 0.000 0.937 49 N HN 1.199 nan 8.380 nan 0.000 0.545 50 G N -2.274 106.587 108.800 0.101 0.000 2.184 50 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 50 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 50 G C 0.064 174.975 174.900 0.018 0.000 0.975 50 G CA 0.432 45.568 45.100 0.060 0.000 0.642 50 G HN 0.443 nan 8.290 nan 0.000 0.536 51 V N 0.057 119.961 119.914 -0.016 0.000 2.628 51 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 51 V C 0.586 176.474 176.094 -0.344 0.000 1.045 51 V CA -0.559 61.563 62.300 -0.296 0.000 0.905 51 V CB 1.881 33.257 31.823 -0.745 0.000 0.997 51 V HN 0.559 nan 8.190 nan 0.000 0.436 52 C N 6.026 125.184 119.300 -0.237 0.000 2.225 52 C HA 0.584 5.044 4.460 -0.000 0.000 0.328 52 C C -0.460 174.523 174.990 -0.011 0.000 1.187 52 C CA -0.894 58.129 59.018 0.009 0.000 1.665 52 C CB -1.445 26.397 27.740 0.170 0.000 2.253 52 C HN 0.809 nan 8.230 nan 0.000 0.497 53 W N 4.150 125.562 121.300 0.186 0.000 2.449 53 W HA 0.652 5.312 4.660 -0.000 0.000 0.331 53 W C 0.639 177.245 176.519 0.145 0.000 1.119 53 W CA -0.225 57.188 57.345 0.115 0.000 1.240 53 W CB 1.347 30.848 29.460 0.069 0.000 1.251 53 W HN 0.630 nan 8.180 nan 0.000 0.576 54 T N -0.202 114.552 114.554 0.334 0.000 2.711 54 T HA 0.428 4.778 4.350 -0.000 0.000 0.302 54 T C -1.313 173.459 174.700 0.120 0.000 1.373 54 T CA -0.796 61.470 62.100 0.277 0.000 1.000 54 T CB 0.515 69.654 68.868 0.452 0.000 1.483 54 T HN 0.466 nan 8.240 nan 0.000 0.499 55 V N 2.740 122.643 119.914 -0.019 0.000 2.488 55 V HA 0.396 4.516 4.120 -0.000 0.000 0.277 55 V C 1.139 177.065 176.094 -0.280 0.000 1.046 55 V CA -0.293 61.870 62.300 -0.229 0.000 0.986 55 V CB 0.179 31.613 31.823 -0.648 0.000 0.989 55 V HN 0.926 nan 8.190 nan 0.000 0.475 56 Y N 4.959 125.144 120.300 -0.191 0.000 2.256 56 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 56 Y C 2.447 178.261 175.900 -0.143 0.000 1.155 56 Y CA 2.421 60.441 58.100 -0.133 0.000 1.203 56 Y CB -0.159 38.270 38.460 -0.053 0.000 0.980 56 Y HN 0.923 nan 8.280 nan 0.000 0.530 57 H N -2.514 116.537 119.070 -0.030 0.000 2.559 57 H HA 0.115 4.671 4.556 -0.000 0.000 0.273 57 H C 1.732 176.875 175.328 -0.309 0.000 1.000 57 H CA 0.931 56.910 56.048 -0.116 0.000 1.195 57 H CB -0.196 29.525 29.762 -0.069 0.000 1.368 57 H HN 0.472 nan 8.280 nan 0.000 0.592 58 G N 0.123 108.477 108.800 -0.742 0.000 2.798 58 G HA2 0.205 4.165 3.960 -0.000 0.000 0.200 58 G HA3 0.205 4.165 3.960 -0.000 0.000 0.200 58 G C 1.691 176.221 174.900 -0.616 0.000 1.092 58 G CA 0.394 44.844 45.100 -1.083 0.000 0.800 58 G HN 0.489 nan 8.290 nan 0.000 0.566 59 A N -0.170 122.438 122.820 -0.354 0.000 2.044 59 A HA 0.518 4.838 4.320 -0.000 0.000 0.213 59 A C 1.958 179.441 177.584 -0.167 0.000 1.169 59 A CA 1.501 53.577 52.037 0.065 0.000 0.724 59 A CB -0.628 18.533 19.000 0.269 0.000 0.840 59 A HN 1.689 nan 8.150 nan 0.000 0.463 60 G N -0.453 108.006 108.800 -0.567 0.000 2.556 60 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.283 60 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.283 60 G C 0.770 175.286 174.900 -0.641 0.000 1.177 60 G CA 1.572 46.137 45.100 -0.892 0.000 0.978 60 G HN 1.323 nan 8.290 nan 0.000 0.554 61 T N -0.979 113.435 114.554 -0.233 0.000 3.174 61 T HA 0.517 4.867 4.350 -0.000 0.000 0.269 61 T C 0.927 175.659 174.700 0.052 0.000 1.017 61 T CA 0.386 62.471 62.100 -0.025 0.000 0.899 61 T CB 0.162 69.070 68.868 0.067 0.000 1.077 61 T HN 0.743 nan 8.240 nan 0.000 0.552 62 R N 2.239 122.792 120.500 0.087 0.000 2.827 62 R HA 0.375 4.715 4.340 -0.000 0.000 0.269 62 R C 0.635 177.149 176.300 0.355 0.000 1.048 62 R CA 0.147 56.356 56.100 0.180 0.000 1.173 62 R CB 0.108 30.520 30.300 0.187 0.000 1.070 62 R HN 0.450 nan 8.270 nan 0.000 0.498 63 T N -1.178 113.526 114.554 0.249 0.000 2.902 63 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 63 T C 0.323 175.013 174.700 -0.017 0.000 0.992 63 T CA -0.866 61.377 62.100 0.238 0.000 1.015 63 T CB 1.083 69.999 68.868 0.080 0.000 1.044 63 T HN 0.467 nan 8.240 nan 0.000 0.520 64 I N 0.960 121.273 120.570 -0.429 0.000 2.437 64 I HA 0.607 4.777 4.170 -0.000 0.000 0.298 64 I C 0.450 176.332 176.117 -0.392 0.000 0.984 64 I CA -1.133 59.717 61.300 -0.750 0.000 1.214 64 I CB 1.226 38.310 38.000 -1.527 0.000 1.365 64 I HN 0.986 nan 8.210 nan 0.000 0.469 65 A N 5.086 127.718 122.820 -0.313 0.000 2.386 65 A HA 0.568 4.888 4.320 -0.000 0.000 0.248 65 A C -0.188 177.282 177.584 -0.190 0.000 1.082 65 A CA 0.287 52.203 52.037 -0.201 0.000 0.789 65 A CB 0.317 19.219 19.000 -0.163 0.000 1.025 65 A HN 0.821 nan 8.150 nan 0.000 0.490 66 S N 0.699 116.320 115.700 -0.133 0.000 2.565 66 S HA 0.619 5.089 4.470 -0.000 0.000 0.269 66 S C -2.731 171.821 174.600 -0.079 0.000 1.153 66 S CA -0.809 57.325 58.200 -0.110 0.000 0.835 66 S CB 1.153 64.290 63.200 -0.105 0.000 1.122 66 S HN 0.253 nan 8.310 nan 0.000 0.462 67 P HA 0.102 nan 4.420 nan 0.000 0.228 67 P C 0.324 177.597 177.300 -0.044 0.000 1.151 67 P CA 0.909 63.978 63.100 -0.052 0.000 0.770 67 P CB 0.019 31.691 31.700 -0.046 0.000 0.786 68 K N -1.065 119.308 120.400 -0.046 0.000 2.399 68 K HA 0.420 4.740 4.320 -0.000 0.000 0.204 68 K C 0.645 177.222 176.600 -0.039 0.000 1.023 68 K CA 0.116 56.380 56.287 -0.038 0.000 1.127 68 K CB 0.635 33.115 32.500 -0.034 0.000 0.856 68 K HN 0.114 nan 8.250 nan 0.000 0.514 69 G N 2.747 111.519 108.800 -0.047 0.000 2.541 69 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.686 69 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.686 69 G C -3.091 171.774 174.900 -0.058 0.000 1.286 69 G CA -1.276 43.796 45.100 -0.046 0.000 0.894 69 G HN -0.102 nan 8.290 nan 0.000 0.575 70 P HA 0.401 nan 4.420 nan 0.000 0.267 70 P C 0.252 177.526 177.300 -0.043 0.000 1.205 70 P CA 0.343 63.408 63.100 -0.059 0.000 0.765 70 P CB 1.341 33.020 31.700 -0.034 0.000 0.828 71 V N 4.670 124.546 119.914 -0.063 0.000 2.459 71 V HA 0.516 4.635 4.120 -0.000 0.000 0.295 71 V C 0.229 176.366 176.094 0.071 0.000 1.029 71 V CA -1.149 61.140 62.300 -0.018 0.000 0.874 71 V CB 0.972 32.770 31.823 -0.043 0.000 0.985 71 V HN 0.517 nan 8.190 nan 0.000 0.438 72 I N 3.011 123.643 120.570 0.103 0.000 2.886 72 I HA 0.472 4.642 4.170 -0.000 0.000 0.299 72 I C 0.402 176.668 176.117 0.248 0.000 1.044 72 I CA -0.562 60.841 61.300 0.171 0.000 1.310 72 I CB 0.668 38.712 38.000 0.073 0.000 1.441 72 I HN 0.741 nan 8.210 nan 0.000 0.578 73 Q N 3.191 123.096 119.800 0.176 0.000 2.395 73 Q HA 0.121 4.461 4.340 -0.000 0.000 0.271 73 Q C 0.242 176.152 176.000 -0.151 0.000 1.026 73 Q CA 0.224 55.964 55.803 -0.105 0.000 0.900 73 Q CB 1.340 29.912 28.738 -0.277 0.000 1.266 73 Q HN 0.737 nan 8.270 nan 0.000 0.430 74 M N 0.696 120.121 119.600 -0.291 0.000 2.545 74 M HA 0.081 4.561 4.480 -0.000 0.000 0.264 74 M C -0.637 175.167 176.300 -0.827 0.000 1.155 74 M CA 0.806 55.772 55.300 -0.558 0.000 1.162 74 M CB 0.691 32.863 32.600 -0.714 0.000 1.330 74 M HN 0.507 nan 8.290 nan 0.000 0.479 75 Y N -0.869 119.355 120.300 -0.127 0.000 2.457 75 Y HA 0.421 4.971 4.550 -0.000 0.000 0.343 75 Y C -0.616 175.256 175.900 -0.047 0.000 0.994 75 Y CA -1.369 56.709 58.100 -0.036 0.000 1.031 75 Y CB 1.733 40.236 38.460 0.073 0.000 1.246 75 Y HN -0.254 nan 8.280 nan 0.000 0.449 76 T N 2.637 117.278 114.554 0.145 0.000 2.949 76 T HA 0.262 4.612 4.350 -0.000 0.000 0.300 76 T C -1.153 173.592 174.700 0.075 0.000 0.988 76 T CA -0.898 61.266 62.100 0.107 0.000 0.993 76 T CB 0.707 69.630 68.868 0.091 0.000 0.984 76 T HN 0.507 nan 8.240 nan 0.000 0.442 77 N N 3.336 122.065 118.700 0.048 0.000 2.746 77 N HA 0.202 4.942 4.740 -0.000 0.000 0.250 77 N C 0.996 176.408 175.510 -0.163 0.000 1.146 77 N CA -0.336 52.696 53.050 -0.030 0.000 0.828 77 N CB 1.142 39.641 38.487 0.021 0.000 1.158 77 N HN 0.295 nan 8.380 nan 0.000 0.519 78 V N 1.647 121.347 119.914 -0.357 0.000 2.407 78 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 78 V C 1.645 177.552 176.094 -0.311 0.000 1.055 78 V CA 1.478 63.394 62.300 -0.640 0.000 1.049 78 V CB -0.201 31.209 31.823 -0.687 0.000 0.662 78 V HN 0.491 nan 8.190 nan 0.000 0.455 79 D N 0.018 120.305 120.400 -0.188 0.000 2.097 79 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 79 D C 2.279 178.527 176.300 -0.086 0.000 0.989 79 D CA 1.365 55.296 54.000 -0.116 0.000 0.827 79 D CB -0.208 40.540 40.800 -0.086 0.000 0.966 79 D HN 0.512 nan 8.370 nan 0.000 0.456 80 Q N -0.019 119.736 119.800 -0.074 0.000 2.444 80 Q HA -0.019 4.321 4.340 -0.000 0.000 0.206 80 Q C -0.293 175.694 176.000 -0.022 0.000 0.948 80 Q CA 0.115 55.887 55.803 -0.052 0.000 0.946 80 Q CB 0.421 29.125 28.738 -0.056 0.000 1.027 80 Q HN 0.100 nan 8.270 nan 0.000 0.513 81 D N 0.049 120.438 120.400 -0.020 0.000 2.746 81 D HA -0.177 4.463 4.640 -0.000 0.000 0.236 81 D C -1.570 174.789 176.300 0.098 0.000 1.129 81 D CA 0.395 54.435 54.000 0.068 0.000 0.691 81 D CB -0.961 39.904 40.800 0.107 0.000 1.077 81 D HN 0.152 nan 8.370 nan 0.000 0.432 82 L N 0.223 121.500 121.223 0.089 0.000 2.385 82 L HA 0.762 5.101 4.340 -0.000 0.000 0.273 82 L C -0.745 176.235 176.870 0.183 0.000 0.990 82 L CA -0.840 54.078 54.840 0.130 0.000 0.821 82 L CB 2.050 44.154 42.059 0.075 0.000 1.279 82 L HN 0.073 nan 8.230 nan 0.000 0.412 83 V N 1.075 121.081 119.914 0.154 0.000 3.040 83 V HA 1.100 5.220 4.120 -0.000 0.000 0.312 83 V C -0.379 175.645 176.094 -0.117 0.000 1.115 83 V CA -0.052 62.230 62.300 -0.029 0.000 0.998 83 V CB 1.557 33.201 31.823 -0.298 0.000 1.042 83 V HN 1.027 nan 8.190 nan 0.000 0.433 84 G N 1.770 110.360 108.800 -0.350 0.000 2.746 84 G HA2 0.640 4.600 3.960 -0.000 0.000 0.297 84 G HA3 0.640 4.600 3.960 -0.000 0.000 0.297 84 G C -1.607 173.014 174.900 -0.464 0.000 1.426 84 G CA -0.566 44.218 45.100 -0.526 0.000 0.989 84 G HN 0.759 nan 8.290 nan 0.000 0.520 85 W N 0.302 121.465 121.300 -0.228 0.000 2.850 85 W HA 0.460 5.120 4.660 -0.000 0.000 0.349 85 W C -2.455 173.944 176.519 -0.201 0.000 1.133 85 W CA -1.959 55.282 57.345 -0.175 0.000 1.117 85 W CB 1.754 31.146 29.460 -0.112 0.000 1.442 85 W HN 0.268 nan 8.180 nan 0.000 0.575 86 P HA 0.113 nan 4.420 nan 0.000 0.271 86 P C -0.286 177.021 177.300 0.013 0.000 1.216 86 P CA 0.179 63.286 63.100 0.011 0.000 0.776 86 P CB 0.440 32.140 31.700 -0.001 0.000 0.881 87 A N 5.779 128.594 122.820 -0.008 0.000 2.567 87 A HA 0.212 4.532 4.320 -0.000 0.000 0.240 87 A C -1.451 176.119 177.584 -0.023 0.000 1.053 87 A CA -0.413 51.620 52.037 -0.006 0.000 0.755 87 A CB -1.190 17.811 19.000 0.002 0.000 0.978 87 A HN 0.441 nan 8.150 nan 0.000 0.507 88 P HA 0.160 nan 4.420 nan 0.000 0.289 88 P C -0.597 176.674 177.300 -0.049 0.000 1.299 88 P CA -0.384 62.675 63.100 -0.068 0.000 0.766 88 P CB 0.499 32.135 31.700 -0.107 0.000 1.226 89 Q N -1.382 118.386 119.800 -0.054 0.000 2.299 89 Q HA 0.428 4.768 4.340 -0.000 0.000 0.246 89 Q C 0.869 176.845 176.000 -0.039 0.000 0.935 89 Q CA 0.285 56.063 55.803 -0.041 0.000 0.887 89 Q CB 0.437 29.150 28.738 -0.043 0.000 1.223 89 Q HN 0.869 nan 8.270 nan 0.000 0.439 90 G N 1.070 109.853 108.800 -0.028 0.000 2.141 90 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 90 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 90 G C 0.075 174.963 174.900 -0.020 0.000 0.982 90 G CA 0.311 45.396 45.100 -0.025 0.000 0.662 90 G HN 0.720 nan 8.290 nan 0.000 0.527 91 S N -0.841 114.849 115.700 -0.016 0.000 2.648 91 S HA 0.919 5.389 4.470 -0.000 0.000 0.305 91 S C -0.242 174.360 174.600 0.003 0.000 1.094 91 S CA -0.020 58.177 58.200 -0.005 0.000 0.983 91 S CB 2.158 65.356 63.200 -0.003 0.000 1.101 91 S HN 1.283 nan 8.310 nan 0.000 0.514 92 R N 0.228 120.735 120.500 0.012 0.000 2.651 92 R HA 0.694 5.034 4.340 -0.000 0.000 0.278 92 R C -1.102 175.214 176.300 0.026 0.000 1.010 92 R CA -0.670 55.439 56.100 0.014 0.000 0.896 92 R CB 1.333 31.639 30.300 0.009 0.000 1.211 92 R HN 0.491 nan 8.270 nan 0.000 0.456 93 S N 1.756 117.473 115.700 0.028 0.000 2.601 93 S HA 0.288 4.758 4.470 -0.000 0.000 0.271 93 S C -0.429 174.184 174.600 0.022 0.000 1.305 93 S CA -0.626 57.599 58.200 0.042 0.000 1.022 93 S CB 0.728 63.959 63.200 0.052 0.000 0.940 93 S HN 0.420 nan 8.310 nan 0.000 0.525 94 L N 2.593 123.836 121.223 0.033 0.000 2.325 94 L HA 0.438 4.778 4.340 -0.000 0.000 0.279 94 L C 0.079 176.919 176.870 -0.050 0.000 1.054 94 L CA 0.142 54.980 54.840 -0.003 0.000 0.804 94 L CB 1.255 43.334 42.059 0.034 0.000 1.200 94 L HN 0.601 nan 8.230 nan 0.000 0.436 95 T N 5.941 120.389 114.554 -0.176 0.000 2.817 95 T HA 0.387 4.737 4.350 -0.000 0.000 0.293 95 T C -2.506 172.062 174.700 -0.219 0.000 0.964 95 T CA -1.007 60.923 62.100 -0.283 0.000 1.085 95 T CB 0.828 69.310 68.868 -0.643 0.000 0.921 95 T HN 0.460 nan 8.240 nan 0.000 0.502 96 P HA 0.127 nan 4.420 nan 0.000 0.271 96 P C 0.139 177.484 177.300 0.076 0.000 1.218 96 P CA -0.574 62.521 63.100 -0.009 0.000 0.780 96 P CB 0.498 32.193 31.700 -0.009 0.000 0.901 97 C N 3.432 122.801 119.300 0.114 0.000 2.662 97 C HA 0.257 4.716 4.460 -0.000 0.000 0.420 97 C C 1.671 176.723 174.990 0.104 0.000 1.314 97 C CA 0.951 60.063 59.018 0.157 0.000 1.963 97 C CB -1.060 26.732 27.740 0.087 0.000 2.686 97 C HN 0.778 nan 8.230 nan 0.000 0.609 98 T N 0.189 114.805 114.554 0.104 0.000 3.262 98 T HA 0.073 4.423 4.350 -0.000 0.000 0.300 98 T C 0.664 175.384 174.700 0.033 0.000 0.959 98 T CA 0.403 62.541 62.100 0.063 0.000 0.936 98 T CB -0.950 67.962 68.868 0.073 0.000 1.169 98 T HN 0.973 nan 8.240 nan 0.000 0.532 99 C N 0.449 119.758 119.300 0.015 0.000 2.906 99 C HA 0.706 5.166 4.460 -0.000 0.000 0.274 99 C C 2.153 177.145 174.990 0.003 0.000 1.257 99 C CA -0.100 58.916 59.018 -0.004 0.000 1.695 99 C CB -1.322 26.398 27.740 -0.033 0.000 1.958 99 C HN 0.880 nan 8.230 nan 0.000 0.619 100 G N 2.067 110.874 108.800 0.012 0.000 2.321 100 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.287 100 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.287 100 G C 0.184 175.090 174.900 0.011 0.000 1.018 100 G CA 0.820 45.930 45.100 0.016 0.000 0.855 100 G HN 0.949 nan 8.290 nan 0.000 0.507 101 S N -1.303 114.400 115.700 0.005 0.000 2.593 101 S HA 0.556 5.026 4.470 -0.000 0.000 0.269 101 S C 1.509 176.105 174.600 -0.006 0.000 1.334 101 S CA 0.480 58.681 58.200 0.001 0.000 1.015 101 S CB 1.002 64.204 63.200 0.005 0.000 0.912 101 S HN 0.458 nan 8.310 nan 0.000 0.541 102 S N 1.301 116.993 115.700 -0.014 0.000 2.539 102 S HA 0.196 4.666 4.470 -0.000 0.000 0.221 102 S C -0.651 173.906 174.600 -0.072 0.000 0.987 102 S CA -0.358 57.828 58.200 -0.023 0.000 0.929 102 S CB 0.091 63.287 63.200 -0.007 0.000 0.832 102 S HN 0.677 nan 8.310 nan 0.000 0.492 103 D N 2.465 122.811 120.400 -0.090 0.000 2.456 103 D HA 0.314 4.954 4.640 -0.000 0.000 0.219 103 D C -0.631 175.463 176.300 -0.343 0.000 1.126 103 D CA -0.206 53.675 54.000 -0.197 0.000 0.890 103 D CB 0.934 41.685 40.800 -0.083 0.000 1.025 103 D HN 0.081 nan 8.370 nan 0.000 0.511 104 L N 1.701 122.649 121.223 -0.459 0.000 2.400 104 L HA 0.443 4.783 4.340 -0.000 0.000 0.264 104 L C -0.513 175.852 176.870 -0.841 0.000 1.061 104 L CA -0.828 53.743 54.840 -0.449 0.000 0.799 104 L CB 0.277 42.155 42.059 -0.302 0.000 1.240 104 L HN 0.236 nan 8.230 nan 0.000 0.461 105 Y N 0.758 121.006 120.300 -0.087 0.000 2.330 105 Y HA 0.459 5.009 4.550 -0.000 0.000 0.324 105 Y C -0.612 175.233 175.900 -0.091 0.000 1.093 105 Y CA -0.746 57.313 58.100 -0.069 0.000 1.103 105 Y CB 1.645 40.078 38.460 -0.043 0.000 1.183 105 Y HN 0.300 nan 8.280 nan 0.000 0.433 106 L N 4.424 125.638 121.223 -0.015 0.000 2.305 106 L HA 0.729 5.069 4.340 -0.000 0.000 0.281 106 L C -0.972 175.877 176.870 -0.036 0.000 1.085 106 L CA -0.369 54.415 54.840 -0.093 0.000 0.813 106 L CB 0.890 42.802 42.059 -0.245 0.000 1.157 106 L HN 0.422 nan 8.230 nan 0.000 0.436 107 V N 4.297 124.194 119.914 -0.028 0.000 2.398 107 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 107 V C 0.541 176.620 176.094 -0.025 0.000 1.026 107 V CA -0.243 62.053 62.300 -0.006 0.000 0.868 107 V CB 1.316 33.149 31.823 0.017 0.000 0.982 107 V HN 0.961 nan 8.190 nan 0.000 0.443 108 T N 1.919 116.447 114.554 -0.044 0.000 2.862 108 T HA 0.334 4.684 4.350 -0.000 0.000 0.276 108 T C 1.155 175.815 174.700 -0.066 0.000 0.974 108 T CA -0.506 61.559 62.100 -0.058 0.000 0.966 108 T CB 0.877 69.668 68.868 -0.129 0.000 1.072 108 T HN 0.739 nan 8.240 nan 0.000 0.538 109 R N -0.301 120.118 120.500 -0.135 0.000 2.285 109 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 109 R C 0.980 177.057 176.300 -0.371 0.000 1.068 109 R CA 1.029 56.984 56.100 -0.242 0.000 1.004 109 R CB -0.560 29.558 30.300 -0.305 0.000 0.873 109 R HN 0.697 nan 8.270 nan 0.000 0.467 110 H N 0.109 119.140 119.070 -0.066 0.000 2.549 110 H HA 0.345 4.901 4.556 -0.000 0.000 0.279 110 H C 0.790 176.090 175.328 -0.047 0.000 1.018 110 H CA 0.330 56.341 56.048 -0.060 0.000 1.175 110 H CB 1.126 30.831 29.762 -0.094 0.000 1.485 110 H HN 0.392 nan 8.280 nan 0.000 0.543 111 A N 0.979 123.812 122.820 0.022 0.000 2.945 111 A HA -0.186 4.134 4.320 -0.000 0.000 0.251 111 A C -0.208 177.392 177.584 0.028 0.000 1.355 111 A CA 0.752 52.800 52.037 0.019 0.000 0.905 111 A CB -1.783 17.230 19.000 0.023 0.000 1.104 111 A HN 0.338 nan 8.150 nan 0.000 0.733 112 D N -0.272 120.139 120.400 0.019 0.000 2.302 112 D HA 0.473 5.113 4.640 -0.000 0.000 0.248 112 D C 0.158 176.479 176.300 0.036 0.000 1.094 112 D CA 0.231 54.250 54.000 0.032 0.000 0.897 112 D CB 1.560 42.339 40.800 -0.035 0.000 1.200 112 D HN 0.266 nan 8.370 nan 0.000 0.429 113 V N 3.329 123.289 119.914 0.076 0.000 2.459 113 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 113 V C 0.338 176.513 176.094 0.134 0.000 1.029 113 V CA -0.679 61.674 62.300 0.088 0.000 0.874 113 V CB 1.498 33.362 31.823 0.068 0.000 0.985 113 V HN 0.350 nan 8.190 nan 0.000 0.438 114 I N 7.077 127.720 120.570 0.122 0.000 2.411 114 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 114 I C -2.426 173.727 176.117 0.061 0.000 1.012 114 I CA -2.019 59.344 61.300 0.105 0.000 1.119 114 I CB 2.692 40.734 38.000 0.071 0.000 1.261 114 I HN 0.412 nan 8.210 nan 0.000 0.448 115 P HA 0.148 nan 4.420 nan 0.000 0.271 115 P C -0.708 176.484 177.300 -0.179 0.000 1.220 115 P CA -0.029 62.985 63.100 -0.143 0.000 0.768 115 P CB 1.504 33.188 31.700 -0.026 0.000 0.848 116 V N 4.498 124.240 119.914 -0.286 0.000 2.735 116 V HA 0.431 4.551 4.120 -0.000 0.000 0.310 116 V C 0.296 176.281 176.094 -0.182 0.000 1.061 116 V CA -0.839 61.356 62.300 -0.175 0.000 0.913 116 V CB 2.284 34.022 31.823 -0.142 0.000 1.005 116 V HN 0.406 nan 8.190 nan 0.000 0.428 117 R N 3.186 123.631 120.500 -0.093 0.000 2.207 117 R HA 0.389 4.729 4.340 -0.000 0.000 0.334 117 R C -0.067 176.227 176.300 -0.010 0.000 1.013 117 R CA -0.437 55.623 56.100 -0.066 0.000 0.858 117 R CB 0.453 30.728 30.300 -0.041 0.000 1.094 117 R HN 0.710 nan 8.270 nan 0.000 0.457 118 R N 3.656 124.157 120.500 0.003 0.000 2.421 118 R HA 0.053 4.393 4.340 -0.000 0.000 0.305 118 R C 0.083 176.424 176.300 0.068 0.000 1.039 118 R CA 0.059 56.212 56.100 0.087 0.000 1.003 118 R CB 0.552 30.912 30.300 0.100 0.000 0.959 118 R HN 0.560 nan 8.270 nan 0.000 0.427 119 R N 2.495 123.042 120.500 0.078 0.000 2.282 119 R HA 0.254 4.594 4.340 -0.000 0.000 0.195 119 R C 0.481 176.793 176.300 0.021 0.000 0.909 119 R CA 0.535 56.657 56.100 0.037 0.000 1.039 119 R CB 1.221 31.537 30.300 0.027 0.000 1.015 119 R HN 0.809 nan 8.270 nan 0.000 0.513 120 G N -0.418 108.397 108.800 0.024 0.000 2.488 120 G HA2 0.020 3.980 3.960 -0.000 0.000 0.301 120 G HA3 0.020 3.980 3.960 -0.000 0.000 0.301 120 G C -0.470 174.399 174.900 -0.051 0.000 1.339 120 G CA -0.186 44.903 45.100 -0.020 0.000 0.803 120 G HN -0.072 nan 8.290 nan 0.000 0.482 121 D N -0.574 119.776 120.400 -0.083 0.000 2.220 121 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 121 D C 1.672 177.769 176.300 -0.339 0.000 1.001 121 D CA 2.717 56.650 54.000 -0.112 0.000 0.875 121 D CB 0.145 40.886 40.800 -0.100 0.000 0.921 121 D HN 0.699 nan 8.370 nan 0.000 0.454 122 S N -2.173 113.197 115.700 -0.550 0.000 2.949 122 S HA 0.388 4.858 4.470 -0.000 0.000 0.246 122 S C -0.146 173.889 174.600 -0.941 0.000 0.899 122 S CA -0.978 56.528 58.200 -1.156 0.000 1.091 122 S CB 0.673 63.495 63.200 -0.630 0.000 1.199 122 S HN 0.215 nan 8.310 nan 0.000 0.507 123 R N 0.391 120.556 120.500 -0.558 0.000 2.668 123 R HA 0.826 5.166 4.340 -0.000 0.000 0.272 123 R C -0.762 175.632 176.300 0.156 0.000 1.019 123 R CA 0.229 56.261 56.100 -0.114 0.000 0.894 123 R CB 1.411 31.665 30.300 -0.077 0.000 1.228 123 R HN 0.451 nan 8.270 nan 0.000 0.460 124 G N 0.614 109.536 108.800 0.204 0.000 2.720 124 G HA2 0.459 4.419 3.960 -0.000 0.000 0.295 124 G HA3 0.459 4.419 3.960 -0.000 0.000 0.295 124 G C -1.652 173.305 174.900 0.095 0.000 1.437 124 G CA -0.482 44.721 45.100 0.171 0.000 0.886 124 G HN 0.738 nan 8.290 nan 0.000 0.509 125 S N 1.057 116.784 115.700 0.046 0.000 2.451 125 S HA 0.663 5.133 4.470 -0.000 0.000 0.301 125 S C 0.185 174.786 174.600 0.001 0.000 1.116 125 S CA -0.837 57.378 58.200 0.026 0.000 1.093 125 S CB 1.406 64.616 63.200 0.017 0.000 1.017 125 S HN 0.620 nan 8.310 nan 0.000 0.482 126 L N 3.404 124.629 121.223 0.005 0.000 2.485 126 L HA 0.090 4.430 4.340 -0.000 0.000 0.275 126 L C 1.445 178.306 176.870 -0.016 0.000 1.207 126 L CA -0.345 54.489 54.840 -0.011 0.000 0.855 126 L CB 0.046 42.108 42.059 0.005 0.000 1.114 126 L HN 0.776 nan 8.230 nan 0.000 0.485 127 L N 1.414 122.621 121.223 -0.027 0.000 2.217 127 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 127 L C 0.452 177.314 176.870 -0.013 0.000 1.107 127 L CA 0.991 55.818 54.840 -0.022 0.000 0.783 127 L CB -0.149 41.895 42.059 -0.026 0.000 0.919 127 L HN 0.613 nan 8.230 nan 0.000 0.442 128 S N -0.639 115.053 115.700 -0.012 0.000 2.746 128 S HA 0.377 4.847 4.470 -0.000 0.000 0.273 128 S C -2.384 172.203 174.600 -0.020 0.000 1.172 128 S CA -0.950 57.239 58.200 -0.018 0.000 1.116 128 S CB 1.846 65.031 63.200 -0.025 0.000 1.057 128 S HN -0.139 nan 8.310 nan 0.000 0.483 129 P HA 0.259 nan 4.420 nan 0.000 0.266 129 P C -0.244 177.040 177.300 -0.026 0.000 1.193 129 P CA -0.037 63.060 63.100 -0.005 0.000 0.770 129 P CB 0.485 32.185 31.700 0.000 0.000 0.836 130 R N 3.045 123.540 120.500 -0.007 0.000 2.795 130 R HA 0.550 4.890 4.340 -0.000 0.000 0.275 130 R C -2.547 173.766 176.300 0.022 0.000 0.981 130 R CA -2.256 53.816 56.100 -0.046 0.000 0.917 130 R CB 0.699 30.968 30.300 -0.053 0.000 1.202 130 R HN 0.236 nan 8.270 nan 0.000 0.469 131 P HA 0.039 nan 4.420 nan 0.000 0.266 131 P C 0.632 178.006 177.300 0.125 0.000 1.195 131 P CA 0.054 63.188 63.100 0.056 0.000 0.768 131 P CB 0.485 32.210 31.700 0.042 0.000 0.838 132 I N 2.437 123.074 120.570 0.113 0.000 2.315 132 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 132 I C 1.669 177.887 176.117 0.167 0.000 1.125 132 I CA 2.131 63.515 61.300 0.140 0.000 1.392 132 I CB -0.115 37.950 38.000 0.108 0.000 1.065 132 I HN 0.364 nan 8.210 nan 0.000 0.424 133 S N -0.065 115.727 115.700 0.153 0.000 2.419 133 S HA -0.296 4.174 4.470 -0.000 0.000 0.233 133 S C 2.027 176.755 174.600 0.214 0.000 1.016 133 S CA 1.100 59.395 58.200 0.158 0.000 0.974 133 S CB -0.992 62.283 63.200 0.125 0.000 0.786 133 S HN 0.670 nan 8.310 nan 0.000 0.492 134 Y N 1.532 121.881 120.300 0.081 0.000 2.293 134 Y HA 0.188 4.738 4.550 -0.000 0.000 0.291 134 Y C 1.568 177.552 175.900 0.141 0.000 1.137 134 Y CA 0.863 59.013 58.100 0.083 0.000 1.202 134 Y CB -0.152 38.336 38.460 0.046 0.000 0.990 134 Y HN 0.226 nan 8.280 nan 0.000 0.537 135 L N 0.011 121.370 121.223 0.226 0.000 2.607 135 L HA 0.129 4.469 4.340 -0.000 0.000 0.228 135 L C 0.501 177.527 176.870 0.259 0.000 1.123 135 L CA 0.291 55.250 54.840 0.200 0.000 0.890 135 L CB -0.432 41.785 42.059 0.263 0.000 1.103 135 L HN -0.174 nan 8.230 nan 0.000 0.468 136 K N 0.510 121.036 120.400 0.210 0.000 2.447 136 K HA 0.337 4.657 4.320 -0.000 0.000 0.281 136 K C 1.236 177.937 176.600 0.169 0.000 1.031 136 K CA 1.036 57.435 56.287 0.186 0.000 1.019 136 K CB -0.004 32.592 32.500 0.159 0.000 0.918 136 K HN 0.237 nan 8.250 nan 0.000 0.476 137 G N 2.401 111.303 108.800 0.170 0.000 2.143 137 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 137 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 137 G C 0.487 175.488 174.900 0.168 0.000 0.981 137 G CA 0.450 45.642 45.100 0.153 0.000 0.665 137 G HN 0.572 nan 8.290 nan 0.000 0.528 138 S N -0.129 115.725 115.700 0.258 0.000 2.539 138 S HA 0.363 4.833 4.470 -0.000 0.000 0.221 138 S C 1.168 176.049 174.600 0.469 0.000 0.987 138 S CA 0.434 58.833 58.200 0.333 0.000 0.929 138 S CB 0.566 63.966 63.200 0.333 0.000 0.832 138 S HN 0.536 nan 8.310 nan 0.000 0.492 139 S N 1.324 117.162 115.700 0.231 0.000 2.546 139 S HA 0.404 4.874 4.470 -0.000 0.000 0.290 139 S C 1.391 176.094 174.600 0.170 0.000 1.290 139 S CA 0.795 58.979 58.200 -0.027 0.000 1.069 139 S CB 0.625 63.723 63.200 -0.170 0.000 0.846 139 S HN 0.723 nan 8.310 nan 0.000 0.495 140 G N 2.397 111.305 108.800 0.181 0.000 2.232 140 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.226 140 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.226 140 G C 0.435 175.484 174.900 0.248 0.000 0.996 140 G CA -0.203 45.035 45.100 0.231 0.000 0.626 140 G HN 1.102 nan 8.290 nan 0.000 0.509 141 G N 1.024 109.994 108.800 0.283 0.000 2.667 141 G HA2 0.540 4.500 3.960 -0.000 0.000 0.250 141 G HA3 0.540 4.500 3.960 -0.000 0.000 0.250 141 G C -1.953 173.060 174.900 0.188 0.000 1.212 141 G CA -0.014 45.219 45.100 0.221 0.000 0.874 141 G HN 0.399 nan 8.290 nan 0.000 0.561 142 P HA 0.330 nan 4.420 nan 0.000 0.287 142 P C -0.972 176.334 177.300 0.011 0.000 1.270 142 P CA -0.633 62.508 63.100 0.069 0.000 0.844 142 P CB 1.994 33.731 31.700 0.061 0.000 1.068 143 L N 3.403 124.592 121.223 -0.057 0.000 2.276 143 L HA 0.364 4.704 4.340 -0.000 0.000 0.286 143 L C -0.027 176.781 176.870 -0.103 0.000 1.024 143 L CA -0.714 54.032 54.840 -0.157 0.000 0.826 143 L CB 0.821 42.632 42.059 -0.414 0.000 1.211 143 L HN 0.308 nan 8.230 nan 0.000 0.422 144 L N 3.437 124.655 121.223 -0.008 0.000 2.344 144 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 144 L C 0.571 177.514 176.870 0.122 0.000 1.035 144 L CA -0.308 54.573 54.840 0.067 0.000 0.807 144 L CB 1.544 43.668 42.059 0.109 0.000 1.237 144 L HN 0.729 nan 8.230 nan 0.000 0.442 145 C N 0.581 119.946 119.300 0.109 0.000 2.365 145 C HA 0.561 5.021 4.460 -0.000 0.000 0.374 145 C C -1.272 173.824 174.990 0.175 0.000 1.318 145 C CA -1.384 57.702 59.018 0.113 0.000 2.239 145 C CB 0.668 28.429 27.740 0.034 0.000 2.144 145 C HN 0.754 nan 8.230 nan 0.000 0.581 146 P HA 0.045 nan 4.420 nan 0.000 0.226 146 P C 0.902 178.175 177.300 -0.044 0.000 1.146 146 P CA 2.053 65.207 63.100 0.090 0.000 0.773 146 P CB -0.089 31.661 31.700 0.084 0.000 0.772 147 A N -1.285 121.483 122.820 -0.086 0.000 2.387 147 A HA 0.527 4.847 4.320 -0.000 0.000 0.234 147 A C 1.589 179.135 177.584 -0.062 0.000 1.253 147 A CA 0.439 52.373 52.037 -0.172 0.000 0.894 147 A CB -0.921 17.818 19.000 -0.435 0.000 0.963 147 A HN 0.200 nan 8.150 nan 0.000 0.508 148 G N -0.547 108.261 108.800 0.014 0.000 2.155 148 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 148 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 148 G C 0.061 175.092 174.900 0.218 0.000 0.983 148 G CA 0.605 45.759 45.100 0.090 0.000 0.676 148 G HN 0.791 nan 8.290 nan 0.000 0.528 149 H N 0.259 119.336 119.070 0.012 0.000 2.511 149 H HA 0.532 5.088 4.556 -0.000 0.000 0.346 149 H C 0.864 176.194 175.328 0.003 0.000 1.128 149 H CA -0.515 55.539 56.048 0.011 0.000 1.342 149 H CB 1.324 31.092 29.762 0.010 0.000 1.470 149 H HN 0.442 nan 8.280 nan 0.000 0.546 150 A N 2.768 125.647 122.820 0.099 0.000 2.491 150 A HA 0.111 4.431 4.320 -0.000 0.000 0.261 150 A C 0.977 178.566 177.584 0.009 0.000 1.101 150 A CA -0.316 51.742 52.037 0.034 0.000 0.772 150 A CB 0.068 19.076 19.000 0.014 0.000 1.043 150 A HN 0.592 nan 8.150 nan 0.000 0.501 151 V N 2.667 122.552 119.914 -0.049 0.000 3.125 151 V HA 0.404 4.524 4.120 -0.000 0.000 0.249 151 V C 1.327 177.354 176.094 -0.112 0.000 1.113 151 V CA 1.500 63.744 62.300 -0.092 0.000 1.106 151 V CB -0.343 31.367 31.823 -0.188 0.000 0.768 151 V HN 1.306 nan 8.190 nan 0.000 0.468 152 G N -0.944 107.768 108.800 -0.147 0.000 2.322 152 G HA2 0.435 4.394 3.960 -0.000 0.000 0.295 152 G HA3 0.435 4.394 3.960 -0.000 0.000 0.295 152 G C -1.954 172.946 174.900 -0.001 0.000 1.369 152 G CA -0.797 44.284 45.100 -0.030 0.000 0.821 152 G HN -0.006 nan 8.290 nan 0.000 0.536 153 L N 0.711 122.004 121.223 0.117 0.000 2.307 153 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 153 L C -0.232 176.815 176.870 0.295 0.000 1.023 153 L CA -0.892 54.046 54.840 0.163 0.000 0.810 153 L CB 1.739 43.873 42.059 0.125 0.000 1.231 153 L HN 0.551 nan 8.230 nan 0.000 0.423 154 F N 3.828 123.849 119.950 0.118 0.000 2.538 154 F HA 0.048 4.575 4.527 -0.000 0.000 0.382 154 F C 1.215 177.115 175.800 0.167 0.000 1.069 154 F CA 0.364 58.453 58.000 0.150 0.000 1.138 154 F CB 0.185 39.252 39.000 0.111 0.000 1.068 154 F HN 0.494 nan 8.300 nan 0.000 0.556 155 R N 3.749 124.296 120.500 0.077 0.000 2.064 155 R HA 0.477 4.817 4.340 -0.000 0.000 0.221 155 R C -0.368 175.772 176.300 -0.267 0.000 1.136 155 R CA 0.931 57.002 56.100 -0.049 0.000 0.980 155 R CB 0.120 30.451 30.300 0.052 0.000 0.876 155 R HN 0.693 nan 8.270 nan 0.000 0.437 156 A N -0.502 122.113 122.820 -0.342 0.000 2.605 156 A HA 0.644 4.964 4.320 -0.000 0.000 0.294 156 A C -1.642 175.943 177.584 0.002 0.000 1.062 156 A CA -0.461 51.387 52.037 -0.316 0.000 0.682 156 A CB 1.208 20.103 19.000 -0.176 0.000 1.278 156 A HN 0.295 nan 8.150 nan 0.000 0.410 157 A N 0.419 123.308 122.820 0.115 0.000 2.327 157 A HA 0.615 4.934 4.320 -0.000 0.000 0.283 157 A C -0.334 177.342 177.584 0.152 0.000 1.127 157 A CA -0.296 51.928 52.037 0.312 0.000 0.810 157 A CB 0.398 19.603 19.000 0.342 0.000 1.066 157 A HN 1.473 nan 8.150 nan 0.000 0.492 158 V N 2.886 122.887 119.914 0.144 0.000 2.294 158 V HA 0.302 4.422 4.120 -0.000 0.000 0.272 158 V C 0.057 176.195 176.094 0.074 0.000 1.027 158 V CA -0.503 61.846 62.300 0.082 0.000 0.823 158 V CB -0.274 31.590 31.823 0.069 0.000 1.030 158 V HN 1.062 nan 8.190 nan 0.000 0.457 159 C N 2.134 121.470 119.300 0.060 0.000 2.562 159 C HA 0.917 5.377 4.460 -0.000 0.000 0.332 159 C C 0.253 175.264 174.990 0.035 0.000 1.201 159 C CA -0.639 58.411 59.018 0.053 0.000 1.803 159 C CB 1.281 29.059 27.740 0.063 0.000 2.328 159 C HN 0.655 nan 8.230 nan 0.000 0.500 160 T N 2.176 116.749 114.554 0.031 0.000 2.864 160 T HA 0.541 4.891 4.350 -0.000 0.000 0.299 160 T C -0.138 174.575 174.700 0.021 0.000 1.011 160 T CA -0.476 61.637 62.100 0.022 0.000 0.975 160 T CB 0.496 69.375 68.868 0.018 0.000 0.962 160 T HN 0.844 nan 8.240 nan 0.000 0.448 161 R N 1.990 122.502 120.500 0.019 0.000 3.336 161 R HA -0.210 4.130 4.340 -0.000 0.000 0.260 161 R C 1.082 177.395 176.300 0.023 0.000 1.032 161 R CA 0.610 56.721 56.100 0.018 0.000 0.693 161 R CB -2.196 28.112 30.300 0.014 0.000 1.134 161 R HN 1.311 nan 8.270 nan 0.000 0.433 162 G N -1.335 107.483 108.800 0.030 0.000 2.153 162 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 162 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 162 G C 0.085 175.011 174.900 0.044 0.000 0.994 162 G CA 0.225 45.348 45.100 0.038 0.000 0.698 162 G HN 0.341 nan 8.290 nan 0.000 0.521 163 V N 0.311 120.250 119.914 0.040 0.000 2.444 163 V HA 0.773 4.893 4.120 -0.000 0.000 0.294 163 V C 0.530 176.655 176.094 0.051 0.000 1.022 163 V CA -0.556 61.768 62.300 0.040 0.000 0.850 163 V CB 1.643 33.480 31.823 0.024 0.000 0.992 163 V HN 1.097 nan 8.190 nan 0.000 0.426 164 A N 4.372 127.234 122.820 0.069 0.000 2.350 164 A HA 0.501 4.821 4.320 -0.000 0.000 0.293 164 A C 0.802 178.424 177.584 0.063 0.000 1.231 164 A CA -0.248 51.840 52.037 0.086 0.000 0.883 164 A CB 0.126 19.202 19.000 0.127 0.000 1.133 164 A HN 0.933 nan 8.150 nan 0.000 0.533 165 K N 1.455 121.888 120.400 0.055 0.000 2.360 165 K HA 0.442 4.762 4.320 -0.000 0.000 0.196 165 K C 0.436 177.063 176.600 0.044 0.000 1.049 165 K CA 0.856 57.166 56.287 0.038 0.000 1.049 165 K CB 0.761 33.278 32.500 0.028 0.000 0.881 165 K HN 0.745 nan 8.250 nan 0.000 0.542 166 A N 0.809 123.669 122.820 0.067 0.000 2.588 166 A HA 0.702 5.022 4.320 -0.000 0.000 0.290 166 A C -1.449 176.216 177.584 0.135 0.000 1.136 166 A CA -0.704 51.382 52.037 0.081 0.000 0.681 166 A CB 1.469 20.509 19.000 0.067 0.000 1.282 166 A HN -0.038 nan 8.150 nan 0.000 0.421 167 V N -1.912 118.107 119.914 0.176 0.000 3.087 167 V HA 0.751 4.871 4.120 -0.000 0.000 0.306 167 V C -1.588 174.682 176.094 0.292 0.000 1.187 167 V CA -0.874 61.612 62.300 0.310 0.000 0.999 167 V CB 1.920 33.957 31.823 0.357 0.000 1.049 167 V HN 0.732 nan 8.190 nan 0.000 0.431 168 D N 2.350 122.920 120.400 0.283 0.000 2.193 168 D HA 0.803 5.443 4.640 -0.000 0.000 0.249 168 D C -0.770 175.707 176.300 0.295 0.000 1.034 168 D CA 0.238 54.324 54.000 0.143 0.000 0.902 168 D CB 1.769 42.595 40.800 0.044 0.000 1.182 168 D HN 0.750 nan 8.370 nan 0.000 0.436 169 F N -0.388 119.623 119.950 0.101 0.000 2.654 169 F HA 0.547 5.074 4.527 -0.000 0.000 0.308 169 F C -1.366 174.457 175.800 0.037 0.000 1.108 169 F CA -1.216 56.847 58.000 0.104 0.000 0.957 169 F CB 0.623 39.701 39.000 0.131 0.000 1.309 169 F HN 0.103 nan 8.300 nan 0.000 0.446 170 I N 3.597 124.342 120.570 0.293 0.000 2.301 170 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 170 I C -2.357 173.897 176.117 0.229 0.000 1.046 170 I CA -1.914 59.462 61.300 0.126 0.000 1.282 170 I CB 0.929 38.953 38.000 0.039 0.000 1.409 170 I HN 0.325 nan 8.210 nan 0.000 0.484 171 P HA -0.060 nan 4.420 nan 0.000 0.266 171 P C 1.207 178.521 177.300 0.023 0.000 1.195 171 P CA -0.172 63.054 63.100 0.210 0.000 0.768 171 P CB 0.651 32.412 31.700 0.102 0.000 0.838 172 V N 1.032 120.945 119.914 -0.002 0.000 2.568 172 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 172 V C 1.595 177.608 176.094 -0.136 0.000 1.072 172 V CA 1.790 64.025 62.300 -0.109 0.000 1.084 172 V CB -1.491 30.288 31.823 -0.073 0.000 0.676 172 V HN 0.352 nan 8.190 nan 0.000 0.469 173 E N 1.559 121.714 120.200 -0.075 0.000 2.085 173 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 173 E C 2.065 178.592 176.600 -0.121 0.000 0.994 173 E CA 1.787 58.141 56.400 -0.077 0.000 0.801 173 E CB -0.626 29.050 29.700 -0.040 0.000 0.743 173 E HN 0.697 nan 8.360 nan 0.000 0.453 174 N N -0.118 118.501 118.700 -0.136 0.000 2.069 174 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 174 N C 1.439 176.784 175.510 -0.275 0.000 1.031 174 N CA 0.876 53.827 53.050 -0.166 0.000 0.852 174 N CB -0.294 38.104 38.487 -0.148 0.000 1.018 174 N HN 0.055 nan 8.380 nan 0.000 0.423 175 L N 1.355 122.318 121.223 -0.433 0.000 1.994 175 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 175 L C 2.033 178.632 176.870 -0.453 0.000 1.071 175 L CA 1.539 55.902 54.840 -0.794 0.000 0.745 175 L CB -0.869 40.481 42.059 -1.182 0.000 0.892 175 L HN 0.240 nan 8.230 nan 0.000 0.431 176 E N -1.172 118.866 120.200 -0.269 0.000 2.160 176 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 176 E C 2.021 178.562 176.600 -0.099 0.000 0.991 176 E CA 1.700 58.024 56.400 -0.127 0.000 0.810 176 E CB -0.191 29.460 29.700 -0.082 0.000 0.742 176 E HN 0.482 nan 8.360 nan 0.000 0.466 177 T N 0.028 114.512 114.554 -0.116 0.000 2.851 177 T HA -0.080 4.270 4.350 -0.000 0.000 0.262 177 T C 1.994 176.647 174.700 -0.078 0.000 1.043 177 T CA 1.382 63.436 62.100 -0.077 0.000 1.140 177 T CB -0.236 68.590 68.868 -0.071 0.000 0.872 177 T HN 0.153 nan 8.240 nan 0.000 0.446 178 T N 2.502 116.977 114.554 -0.132 0.000 2.759 178 T HA 0.029 4.379 4.350 -0.000 0.000 0.269 178 T C 1.152 175.745 174.700 -0.178 0.000 1.042 178 T CA 0.897 62.923 62.100 -0.122 0.000 1.140 178 T CB -0.280 68.497 68.868 -0.150 0.000 0.864 178 T HN 0.315 nan 8.240 nan 0.000 0.455 179 M N 0.000 119.450 119.600 -0.250 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.200 55.300 -0.167 0.000 0.988 179 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411