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 3g6j_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFSFT SSSVSWVRQA PGKGLEWVGL DATA SEQUENCE IPYNGFNYYA DSVKGRFTIS ANTSKNTAYL QLRAEDTAVY YcARNALYGM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.593 176.600 -0.011 0.000 1.382 1 E CA 0.000 56.414 56.400 0.023 0.000 0.976 1 E CB 0.000 29.729 29.700 0.048 0.000 0.812 2 V N 4.393 124.230 119.914 -0.129 0.000 2.479 2 V HA 0.198 4.318 4.120 -0.000 0.000 0.281 2 V C -0.071 175.914 176.094 -0.182 0.000 1.031 2 V CA 0.608 62.724 62.300 -0.305 0.000 1.038 2 V CB 0.578 31.736 31.823 -1.109 0.000 0.981 2 V HN 0.610 nan 8.190 nan 0.000 0.478 3 Q N 4.707 124.509 119.800 0.003 0.000 2.386 3 Q HA 0.758 5.098 4.340 -0.000 0.000 0.274 3 Q C -2.187 173.881 176.000 0.113 0.000 1.011 3 Q CA -1.072 54.786 55.803 0.093 0.000 0.867 3 Q CB 2.121 30.913 28.738 0.090 0.000 1.409 3 Q HN 0.394 nan 8.270 nan 0.000 0.395 4 L N 1.385 122.685 121.223 0.129 0.000 2.362 4 L HA 0.747 5.087 4.340 -0.000 0.000 0.271 4 L C -1.067 175.855 176.870 0.087 0.000 1.002 4 L CA -0.821 54.079 54.840 0.100 0.000 0.818 4 L CB 2.482 44.599 42.059 0.097 0.000 1.298 4 L HN 0.666 nan 8.230 nan 0.000 0.420 5 V N 1.605 121.548 119.914 0.049 0.000 2.488 5 V HA 0.432 4.552 4.120 -0.000 0.000 0.293 5 V C -0.401 175.729 176.094 0.060 0.000 1.027 5 V CA -0.834 61.502 62.300 0.059 0.000 0.862 5 V CB 1.528 33.375 31.823 0.041 0.000 1.008 5 V HN 0.679 nan 8.190 nan 0.000 0.428 6 E N 2.442 122.702 120.200 0.100 0.000 2.345 6 E HA 0.799 5.149 4.350 -0.000 0.000 0.259 6 E C 0.087 176.760 176.600 0.122 0.000 1.117 6 E CA -0.124 56.370 56.400 0.156 0.000 0.913 6 E CB 1.375 31.212 29.700 0.227 0.000 1.057 6 E HN 0.913 nan 8.360 nan 0.000 0.432 7 S N -1.117 114.665 115.700 0.136 0.000 2.615 7 S HA 0.640 5.110 4.470 -0.000 0.000 0.268 7 S C 0.476 175.111 174.600 0.059 0.000 1.146 7 S CA -0.610 57.637 58.200 0.078 0.000 0.818 7 S CB 1.258 64.494 63.200 0.060 0.000 1.111 7 S HN 1.026 nan 8.310 nan 0.000 0.465 8 G N -0.438 108.372 108.800 0.018 0.000 2.176 8 G HA2 0.053 4.013 3.960 -0.000 0.000 0.232 8 G HA3 0.053 4.013 3.960 -0.000 0.000 0.232 8 G C 0.682 175.549 174.900 -0.054 0.000 0.986 8 G CA 0.186 45.276 45.100 -0.018 0.000 0.643 8 G HN 1.651 nan 8.290 nan 0.000 0.522 9 G N -0.311 108.463 108.800 -0.043 0.000 2.594 9 G HA2 0.707 4.667 3.960 -0.000 0.000 0.243 9 G HA3 0.707 4.667 3.960 -0.000 0.000 0.243 9 G C 0.675 175.542 174.900 -0.055 0.000 1.229 9 G CA 1.102 46.166 45.100 -0.060 0.000 0.843 9 G HN 1.711 nan 8.290 nan 0.000 0.578 10 G N -0.764 108.003 108.800 -0.055 0.000 2.360 10 G HA2 0.326 4.286 3.960 -0.000 0.000 0.276 10 G HA3 0.326 4.286 3.960 -0.000 0.000 0.276 10 G C -1.292 173.593 174.900 -0.024 0.000 1.256 10 G CA -0.885 44.189 45.100 -0.043 0.000 0.890 10 G HN 0.790 nan 8.290 nan 0.000 0.486 11 L N 0.828 122.049 121.223 -0.003 0.000 2.350 11 L HA 0.692 5.032 4.340 -0.000 0.000 0.275 11 L C -0.025 176.858 176.870 0.021 0.000 1.099 11 L CA -0.808 54.054 54.840 0.036 0.000 0.808 11 L CB 1.291 43.403 42.059 0.088 0.000 1.149 11 L HN 0.658 nan 8.230 nan 0.000 0.442 12 V N 1.192 121.124 119.914 0.031 0.000 2.841 12 V HA 0.424 4.544 4.120 -0.000 0.000 0.310 12 V C -0.638 175.475 176.094 0.033 0.000 1.090 12 V CA -1.180 61.127 62.300 0.012 0.000 0.930 12 V CB 1.644 33.454 31.823 -0.023 0.000 1.014 12 V HN 0.641 nan 8.190 nan 0.000 0.425 13 Q N 2.176 121.988 119.800 0.021 0.000 2.392 13 Q HA 0.333 4.673 4.340 -0.000 0.000 0.262 13 Q C -2.463 173.549 176.000 0.021 0.000 1.003 13 Q CA -1.403 54.414 55.803 0.023 0.000 0.888 13 Q CB 0.843 29.587 28.738 0.011 0.000 1.260 13 Q HN 0.543 nan 8.270 nan 0.000 0.435 14 P HA 0.012 nan 4.420 nan 0.000 0.268 14 P C 0.726 178.035 177.300 0.016 0.000 1.205 14 P CA 0.807 63.924 63.100 0.028 0.000 0.771 14 P CB 0.475 32.193 31.700 0.030 0.000 0.858 15 G N 1.276 110.087 108.800 0.017 0.000 2.320 15 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 15 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 15 G C 0.731 175.628 174.900 -0.004 0.000 1.033 15 G CA 0.081 45.186 45.100 0.008 0.000 0.620 15 G HN 0.896 nan 8.290 nan 0.000 0.517 16 G N -0.121 108.673 108.800 -0.010 0.000 2.583 16 G HA2 0.522 4.482 3.960 -0.000 0.000 0.275 16 G HA3 0.522 4.482 3.960 -0.000 0.000 0.275 16 G C 0.159 175.028 174.900 -0.053 0.000 1.342 16 G CA 1.012 46.095 45.100 -0.029 0.000 1.030 16 G HN 1.156 nan 8.290 nan 0.000 0.520 17 S N -1.624 114.030 115.700 -0.077 0.000 2.634 17 S HA 0.759 5.229 4.470 -0.000 0.000 0.296 17 S C -0.825 173.686 174.600 -0.149 0.000 1.104 17 S CA -0.471 57.656 58.200 -0.121 0.000 0.920 17 S CB 1.857 64.990 63.200 -0.112 0.000 1.111 17 S HN 0.548 nan 8.310 nan 0.000 0.493 18 L N 1.257 122.351 121.223 -0.216 0.000 2.556 18 L HA 0.558 4.898 4.340 -0.000 0.000 0.257 18 L C -1.322 175.377 176.870 -0.285 0.000 0.955 18 L CA -0.470 54.231 54.840 -0.231 0.000 0.850 18 L CB 2.133 44.038 42.059 -0.256 0.000 1.398 18 L HN 0.647 nan 8.230 nan 0.000 0.412 19 R N 4.213 124.579 120.500 -0.225 0.000 2.422 19 R HA 0.593 4.933 4.340 -0.000 0.000 0.307 19 R C -1.736 174.471 176.300 -0.156 0.000 1.004 19 R CA -0.552 55.425 56.100 -0.205 0.000 0.882 19 R CB 0.935 31.148 30.300 -0.144 0.000 1.164 19 R HN 0.578 nan 8.270 nan 0.000 0.489 20 L N 2.745 123.820 121.223 -0.246 0.000 2.399 20 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 20 L C 0.277 177.194 176.870 0.079 0.000 1.114 20 L CA -0.613 54.132 54.840 -0.159 0.000 0.804 20 L CB 1.685 43.501 42.059 -0.406 0.000 1.146 20 L HN 0.720 nan 8.230 nan 0.000 0.451 21 S N 0.265 116.105 115.700 0.234 0.000 2.570 21 S HA 0.568 5.038 4.470 -0.000 0.000 0.286 21 S C -1.005 173.755 174.600 0.265 0.000 1.099 21 S CA -0.858 57.499 58.200 0.262 0.000 0.913 21 S CB 1.912 65.254 63.200 0.237 0.000 1.085 21 S HN 0.728 nan 8.310 nan 0.000 0.480 22 c N 2.675 121.334 118.600 0.099 0.000 2.383 22 c HA 0.817 5.387 4.570 -0.000 0.000 0.330 22 c C 0.297 174.319 174.090 -0.115 0.000 1.168 22 c CA -0.121 56.204 56.329 -0.007 0.000 1.374 22 c CB -0.455 41.931 42.510 -0.206 0.000 2.014 22 c HN 1.184 nan 8.230 nan 0.000 0.439 23 A N 5.264 128.032 122.820 -0.087 0.000 2.506 23 A HA 0.671 4.991 4.320 -0.000 0.000 0.320 23 A C 0.618 178.126 177.584 -0.127 0.000 1.424 23 A CA 0.208 52.164 52.037 -0.136 0.000 1.044 23 A CB -0.160 18.789 19.000 -0.084 0.000 1.140 23 A HN 1.661 nan 8.150 nan 0.000 0.538 24 A N 2.694 125.383 122.820 -0.219 0.000 2.354 24 A HA 0.716 5.036 4.320 -0.000 0.000 0.269 24 A C 0.571 177.985 177.584 -0.284 0.000 1.109 24 A CA 0.342 52.284 52.037 -0.158 0.000 0.800 24 A CB 0.186 19.115 19.000 -0.119 0.000 1.045 24 A HN 1.960 nan 8.150 nan 0.000 0.489 25 S N 0.146 115.754 115.700 -0.154 0.000 2.547 25 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 25 S C 0.222 174.803 174.600 -0.031 0.000 1.150 25 S CA 0.230 58.327 58.200 -0.171 0.000 0.850 25 S CB 1.129 64.269 63.200 -0.099 0.000 1.118 25 S HN 2.617 nan 8.310 nan 0.000 0.461 26 G N 0.444 109.211 108.800 -0.054 0.000 2.176 26 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.232 26 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.232 26 G C -0.264 174.739 174.900 0.172 0.000 0.986 26 G CA 0.363 45.496 45.100 0.056 0.000 0.643 26 G HN 2.056 nan 8.290 nan 0.000 0.522 27 F N -0.675 119.248 119.950 -0.044 0.000 2.693 27 F HA 0.742 5.269 4.527 -0.000 0.000 0.309 27 F C 0.009 175.833 175.800 0.041 0.000 1.129 27 F CA -1.317 56.674 58.000 -0.015 0.000 0.948 27 F CB 0.816 39.793 39.000 -0.038 0.000 1.315 27 F HN 0.578 nan 8.300 nan 0.000 0.447 28 S N 2.446 118.213 115.700 0.113 0.000 2.503 28 S HA 0.102 4.572 4.470 -0.000 0.000 0.317 28 S C 0.865 175.540 174.600 0.125 0.000 1.162 28 S CA -0.412 57.822 58.200 0.057 0.000 1.124 28 S CB -0.700 62.554 63.200 0.089 0.000 1.207 28 S HN 0.663 nan 8.310 nan 0.000 0.538 29 F N 4.546 124.336 119.950 -0.267 0.000 2.106 29 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 29 F C 2.420 178.250 175.800 0.050 0.000 1.082 29 F CA 2.330 60.232 58.000 -0.163 0.000 1.244 29 F CB -1.127 37.747 39.000 -0.211 0.000 0.997 29 F HN 0.597 nan 8.300 nan 0.000 0.486 30 T N -1.361 113.290 114.554 0.162 0.000 2.915 30 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 30 T C 2.089 176.866 174.700 0.128 0.000 1.071 30 T CA 1.374 63.566 62.100 0.153 0.000 1.132 30 T CB -0.453 68.537 68.868 0.204 0.000 0.878 30 T HN 0.427 nan 8.240 nan 0.000 0.479 31 S N 0.809 116.571 115.700 0.105 0.000 2.558 31 S HA 0.157 4.627 4.470 -0.000 0.000 0.217 31 S C 1.084 175.709 174.600 0.042 0.000 0.975 31 S CA 0.187 58.420 58.200 0.055 0.000 0.912 31 S CB -0.090 63.149 63.200 0.065 0.000 0.776 31 S HN 0.478 nan 8.310 nan 0.000 0.526 32 S N 0.782 116.525 115.700 0.071 0.000 2.874 32 S HA 0.842 5.312 4.470 -0.000 0.000 0.318 32 S C -0.397 174.184 174.600 -0.032 0.000 1.109 32 S CA -0.015 58.209 58.200 0.040 0.000 0.878 32 S CB 1.415 64.678 63.200 0.105 0.000 1.307 32 S HN 0.779 nan 8.310 nan 0.000 0.592 33 S N -0.804 114.872 115.700 -0.040 0.000 2.651 33 S HA 0.834 5.304 4.470 -0.000 0.000 0.279 33 S C -1.408 173.152 174.600 -0.066 0.000 1.148 33 S CA -0.717 57.439 58.200 -0.073 0.000 0.837 33 S CB 1.141 64.343 63.200 0.003 0.000 1.138 33 S HN 1.018 nan 8.310 nan 0.000 0.478 34 V N 1.034 120.904 119.914 -0.072 0.000 2.760 34 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 34 V C -0.407 175.650 176.094 -0.063 0.000 1.077 34 V CA -0.554 61.694 62.300 -0.085 0.000 0.910 34 V CB 1.986 33.754 31.823 -0.092 0.000 1.008 34 V HN 0.988 nan 8.190 nan 0.000 0.424 35 S N 2.159 117.791 115.700 -0.113 0.000 2.593 35 S HA 0.643 5.112 4.470 -0.000 0.000 0.297 35 S C -1.381 173.087 174.600 -0.221 0.000 1.112 35 S CA -0.493 57.702 58.200 -0.007 0.000 1.043 35 S CB 1.282 64.606 63.200 0.208 0.000 1.054 35 S HN 0.635 nan 8.310 nan 0.000 0.516 36 W N 1.862 123.111 121.300 -0.086 0.000 2.329 36 W HA 0.589 5.249 4.660 -0.000 0.000 0.312 36 W C -0.782 175.689 176.519 -0.080 0.000 1.054 36 W CA -0.516 56.814 57.345 -0.026 0.000 1.245 36 W CB 0.981 30.470 29.460 0.047 0.000 1.255 36 W HN 0.276 nan 8.180 nan 0.000 0.436 37 V N 4.494 124.581 119.914 0.289 0.000 2.769 37 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 37 V C -0.046 176.245 176.094 0.329 0.000 1.058 37 V CA -1.288 61.195 62.300 0.305 0.000 0.952 37 V CB 1.839 33.905 31.823 0.406 0.000 1.019 37 V HN 0.567 nan 8.190 nan 0.000 0.445 38 R N 2.291 122.884 120.500 0.155 0.000 2.771 38 R HA 0.756 5.096 4.340 -0.000 0.000 0.274 38 R C -1.329 174.983 176.300 0.021 0.000 0.987 38 R CA -0.925 55.113 56.100 -0.103 0.000 0.908 38 R CB 2.230 32.112 30.300 -0.697 0.000 1.213 38 R HN 0.633 nan 8.270 nan 0.000 0.468 39 Q N 1.819 121.621 119.800 0.002 0.000 2.337 39 Q HA 0.465 4.805 4.340 -0.000 0.000 0.264 39 Q C -1.150 174.864 176.000 0.024 0.000 1.007 39 Q CA -0.560 55.288 55.803 0.074 0.000 0.727 39 Q CB 2.164 31.020 28.738 0.197 0.000 1.256 39 Q HN 0.838 nan 8.270 nan 0.000 0.467 40 A N 4.748 127.582 122.820 0.023 0.000 2.483 40 A HA 0.376 4.696 4.320 -0.000 0.000 0.238 40 A C -2.234 175.379 177.584 0.048 0.000 1.070 40 A CA -0.921 51.137 52.037 0.036 0.000 0.770 40 A CB -0.248 18.777 19.000 0.041 0.000 1.008 40 A HN 0.563 nan 8.150 nan 0.000 0.497 41 P HA 0.134 nan 4.420 nan 0.000 0.256 41 P C 0.897 178.226 177.300 0.048 0.000 1.173 41 P CA 2.122 65.252 63.100 0.050 0.000 0.768 41 P CB 0.133 31.867 31.700 0.056 0.000 0.758 42 G N 2.262 111.089 108.800 0.045 0.000 2.283 42 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.280 42 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.280 42 G C 0.115 175.039 174.900 0.040 0.000 1.029 42 G CA 0.201 45.326 45.100 0.041 0.000 0.840 42 G HN 0.532 nan 8.290 nan 0.000 0.505 43 K N -1.090 119.336 120.400 0.044 0.000 2.197 43 K HA 0.676 4.996 4.320 -0.000 0.000 0.247 43 K C 0.876 177.504 176.600 0.046 0.000 1.077 43 K CA -0.571 55.741 56.287 0.042 0.000 0.882 43 K CB 0.872 33.397 32.500 0.042 0.000 1.396 43 K HN 0.280 nan 8.250 nan 0.000 0.482 44 G N 0.604 109.431 108.800 0.046 0.000 2.634 44 G HA2 0.313 4.273 3.960 -0.000 0.000 0.255 44 G HA3 0.313 4.273 3.960 -0.000 0.000 0.255 44 G C -0.135 174.809 174.900 0.073 0.000 1.205 44 G CA -0.628 44.503 45.100 0.051 0.000 0.884 44 G HN 0.293 nan 8.290 nan 0.000 0.549 45 L N 0.038 121.314 121.223 0.089 0.000 2.416 45 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 45 L C 0.537 177.498 176.870 0.151 0.000 1.161 45 L CA 0.077 55.001 54.840 0.140 0.000 0.845 45 L CB 0.969 43.127 42.059 0.166 0.000 1.119 45 L HN 0.581 nan 8.230 nan 0.000 0.464 46 E N 2.983 123.281 120.200 0.164 0.000 2.216 46 E HA 0.118 4.468 4.350 -0.000 0.000 0.260 46 E C -1.320 175.426 176.600 0.243 0.000 0.880 46 E CA -0.804 55.703 56.400 0.177 0.000 0.765 46 E CB 1.045 30.807 29.700 0.102 0.000 1.174 46 E HN 0.474 nan 8.360 nan 0.000 0.417 47 W N 5.782 127.154 121.300 0.120 0.000 2.251 47 W HA 0.127 4.787 4.660 0.000 0.000 0.327 47 W C -0.211 176.401 176.519 0.155 0.000 1.361 47 W CA -0.007 57.423 57.345 0.142 0.000 1.234 47 W CB 0.885 30.410 29.460 0.108 0.000 1.212 47 W HN 0.400 nan 8.180 nan 0.000 0.557 48 V N 5.350 124.960 119.914 -0.506 0.000 2.521 48 V HA 0.487 4.606 4.120 -0.000 0.000 0.239 48 V C 1.051 176.602 176.094 -0.905 0.000 1.053 48 V CA 0.991 63.035 62.300 -0.427 0.000 1.073 48 V CB -0.537 31.276 31.823 -0.016 0.000 0.746 48 V HN 0.791 nan 8.190 nan 0.000 0.476 49 G N -0.738 107.298 108.800 -1.273 0.000 2.519 49 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 49 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 49 G C -1.613 173.180 174.900 -0.178 0.000 1.507 49 G CA -0.702 43.904 45.100 -0.825 0.000 0.806 49 G HN 0.079 nan 8.290 nan 0.000 0.523 50 L N 0.477 121.852 121.223 0.253 0.000 2.431 50 L HA 0.755 5.095 4.340 -0.000 0.000 0.260 50 L C 0.446 177.410 176.870 0.157 0.000 1.098 50 L CA -0.783 54.252 54.840 0.324 0.000 0.800 50 L CB 1.683 44.014 42.059 0.452 0.000 1.210 50 L HN 0.671 nan 8.230 nan 0.000 0.465 51 I N -0.531 120.119 120.570 0.133 0.000 3.848 51 I HA 0.371 4.541 4.170 -0.000 0.000 0.280 51 I C -2.422 173.723 176.117 0.047 0.000 1.127 51 I CA -1.188 60.161 61.300 0.082 0.000 1.295 51 I CB 2.549 40.614 38.000 0.109 0.000 1.270 51 I HN 0.357 nan 8.210 nan 0.000 0.418 52 P HA 0.138 nan 4.420 nan 0.000 0.501 52 P C 0.456 177.781 177.300 0.043 0.000 1.067 52 P CA 0.036 63.081 63.100 -0.091 0.000 2.185 52 P CB 0.503 31.935 31.700 -0.446 0.000 1.236 53 Y N 3.241 123.518 120.300 -0.039 0.000 2.040 53 Y HA -0.253 4.297 4.550 -0.000 0.000 0.275 53 Y C 1.124 177.036 175.900 0.021 0.000 1.171 53 Y CA 2.679 60.779 58.100 -0.001 0.000 1.123 53 Y CB -0.391 38.062 38.460 -0.012 0.000 0.963 53 Y HN -0.044 nan 8.280 nan 0.000 0.493 54 N N -1.389 117.365 118.700 0.091 0.000 2.194 54 N HA 0.187 4.927 4.740 -0.000 0.000 0.231 54 N C 0.911 176.471 175.510 0.083 0.000 1.247 54 N CA 0.530 53.587 53.050 0.012 0.000 0.884 54 N CB 0.337 38.900 38.487 0.127 0.000 1.146 54 N HN 0.482 nan 8.380 nan 0.000 0.516 55 G N 0.338 109.195 108.800 0.096 0.000 2.153 55 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 55 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 55 G C -0.360 174.598 174.900 0.097 0.000 0.994 55 G CA 0.158 45.313 45.100 0.090 0.000 0.698 55 G HN 0.474 nan 8.290 nan 0.000 0.521 56 F N 1.846 121.779 119.950 -0.028 0.000 2.484 56 F HA 0.516 5.043 4.527 -0.000 0.000 0.360 56 F C 0.410 176.114 175.800 -0.159 0.000 1.101 56 F CA -0.453 57.486 58.000 -0.101 0.000 1.251 56 F CB 0.538 39.467 39.000 -0.119 0.000 1.132 56 F HN 0.144 nan 8.300 nan 0.000 0.570 57 N N 4.402 122.561 118.700 -0.902 0.000 2.381 57 N HA 0.383 5.123 4.740 -0.000 0.000 0.294 57 N C -1.844 173.033 175.510 -1.054 0.000 1.216 57 N CA -0.501 52.096 53.050 -0.755 0.000 0.803 57 N CB 1.598 39.691 38.487 -0.656 0.000 1.372 57 N HN 0.458 nan 8.380 nan 0.000 0.500 58 Y N 0.121 120.052 120.300 -0.615 0.000 2.504 58 Y HA 0.440 4.990 4.550 -0.000 0.000 0.344 58 Y C -1.101 174.523 175.900 -0.460 0.000 1.023 58 Y CA -0.639 57.251 58.100 -0.350 0.000 1.020 58 Y CB 1.423 39.974 38.460 0.152 0.000 1.282 58 Y HN 0.402 nan 8.280 nan 0.000 0.454 59 Y N 0.628 121.138 120.300 0.350 0.000 2.457 59 Y HA 0.682 5.232 4.550 -0.000 0.000 0.343 59 Y C 0.079 176.111 175.900 0.220 0.000 0.994 59 Y CA -1.683 56.509 58.100 0.154 0.000 1.031 59 Y CB 1.739 40.236 38.460 0.063 0.000 1.246 59 Y HN 0.734 nan 8.280 nan 0.000 0.449 60 A N 1.689 124.705 122.820 0.327 0.000 2.540 60 A HA 0.030 4.350 4.320 -0.000 0.000 0.239 60 A C 0.432 178.104 177.584 0.148 0.000 1.061 60 A CA 0.047 52.251 52.037 0.278 0.000 0.758 60 A CB -0.013 19.112 19.000 0.208 0.000 0.991 60 A HN 0.967 nan 8.150 nan 0.000 0.502 61 D N 1.423 121.897 120.400 0.123 0.000 2.149 61 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 61 D C 2.082 178.384 176.300 0.003 0.000 0.990 61 D CA 1.965 56.005 54.000 0.067 0.000 0.839 61 D CB -0.171 40.666 40.800 0.060 0.000 0.948 61 D HN 0.689 nan 8.370 nan 0.000 0.460 62 S N -0.513 115.179 115.700 -0.013 0.000 2.528 62 S HA -0.089 4.381 4.470 -0.000 0.000 0.244 62 S C 1.607 176.088 174.600 -0.198 0.000 0.982 62 S CA 0.444 58.599 58.200 -0.075 0.000 0.953 62 S CB 0.076 63.243 63.200 -0.056 0.000 0.754 62 S HN 0.200 nan 8.310 nan 0.000 0.529 63 V N -0.420 119.357 119.914 -0.229 0.000 3.426 63 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 63 V C 0.543 176.465 176.094 -0.286 0.000 1.530 63 V CA -0.332 61.690 62.300 -0.463 0.000 1.021 63 V CB 0.261 31.706 31.823 -0.629 0.000 0.824 63 V HN 0.280 nan 8.190 nan 0.000 0.432 64 K N 0.527 120.848 120.400 -0.131 0.000 2.489 64 K HA 0.316 4.636 4.320 -0.000 0.000 0.278 64 K C 1.242 177.787 176.600 -0.091 0.000 1.000 64 K CA 1.247 57.483 56.287 -0.085 0.000 1.012 64 K CB 0.404 32.928 32.500 0.039 0.000 0.903 64 K HN 0.446 nan 8.250 nan 0.000 0.485 65 G N 3.006 111.742 108.800 -0.106 0.000 2.179 65 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 65 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 65 G C 0.816 175.686 174.900 -0.049 0.000 0.977 65 G CA 0.681 45.743 45.100 -0.063 0.000 0.641 65 G HN 0.702 nan 8.290 nan 0.000 0.533 66 R N -1.789 118.683 120.500 -0.046 0.000 2.437 66 R HA 0.453 4.793 4.340 -0.000 0.000 0.184 66 R C 0.411 176.836 176.300 0.209 0.000 0.850 66 R CA 0.095 56.244 56.100 0.082 0.000 1.073 66 R CB 0.285 30.651 30.300 0.111 0.000 1.336 66 R HN 0.205 nan 8.270 nan 0.000 0.640 67 F N 0.176 119.960 119.950 -0.277 0.000 2.450 67 F HA 0.568 5.095 4.527 -0.000 0.000 0.328 67 F C 0.191 175.706 175.800 -0.476 0.000 1.068 67 F CA -0.780 57.029 58.000 -0.318 0.000 1.007 67 F CB 1.926 40.762 39.000 -0.272 0.000 1.251 67 F HN -0.261 nan 8.300 nan 0.000 0.492 68 T N 2.265 116.720 114.554 -0.164 0.000 3.012 68 T HA 0.568 4.918 4.350 -0.000 0.000 0.330 68 T C -1.107 173.633 174.700 0.066 0.000 1.321 68 T CA -0.490 61.554 62.100 -0.094 0.000 1.067 68 T CB 1.466 70.287 68.868 -0.078 0.000 1.235 68 T HN 0.290 nan 8.240 nan 0.000 0.479 69 I N 3.081 123.813 120.570 0.271 0.000 2.406 69 I HA 0.596 4.766 4.170 -0.000 0.000 0.290 69 I C 0.340 176.601 176.117 0.241 0.000 0.999 69 I CA -0.575 60.887 61.300 0.270 0.000 1.124 69 I CB 1.923 40.143 38.000 0.366 0.000 1.289 69 I HN 0.703 nan 8.210 nan 0.000 0.441 70 S N 4.573 120.436 115.700 0.270 0.000 2.745 70 S HA 0.981 5.451 4.470 -0.000 0.000 0.306 70 S C -0.753 174.075 174.600 0.380 0.000 1.137 70 S CA -0.803 57.556 58.200 0.266 0.000 0.900 70 S CB 2.514 65.834 63.200 0.199 0.000 1.176 70 S HN 0.818 nan 8.310 nan 0.000 0.520 71 A N 0.923 123.957 122.820 0.356 0.000 2.547 71 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 71 A C -1.362 176.428 177.584 0.344 0.000 1.056 71 A CA -0.719 51.550 52.037 0.386 0.000 0.688 71 A CB 1.263 20.479 19.000 0.361 0.000 1.282 71 A HN 0.773 nan 8.150 nan 0.000 0.400 72 N N 1.660 120.567 118.700 0.344 0.000 2.457 72 N HA 0.193 4.933 4.740 -0.000 0.000 0.250 72 N C 1.052 176.632 175.510 0.117 0.000 0.982 72 N CA 0.535 53.714 53.050 0.214 0.000 0.941 72 N CB 1.621 40.244 38.487 0.228 0.000 1.120 72 N HN 0.768 nan 8.380 nan 0.000 0.505 73 T N -0.395 114.234 114.554 0.125 0.000 3.023 73 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 73 T C 1.777 176.489 174.700 0.021 0.000 1.093 73 T CA 1.246 63.429 62.100 0.140 0.000 1.129 73 T CB -0.107 68.846 68.868 0.142 0.000 0.899 73 T HN 0.413 nan 8.240 nan 0.000 0.491 74 S N 0.778 116.476 115.700 -0.004 0.000 2.425 74 S HA 0.166 4.636 4.470 -0.000 0.000 0.225 74 S C 1.651 176.202 174.600 -0.083 0.000 1.024 74 S CA 0.104 58.283 58.200 -0.034 0.000 0.951 74 S CB -0.262 62.928 63.200 -0.016 0.000 0.796 74 S HN 0.290 nan 8.310 nan 0.000 0.498 75 K N 1.836 122.178 120.400 -0.097 0.000 2.446 75 K HA 0.365 4.685 4.320 -0.000 0.000 0.203 75 K C -0.289 176.130 176.600 -0.300 0.000 1.027 75 K CA -0.334 55.869 56.287 -0.139 0.000 1.166 75 K CB -1.062 31.402 32.500 -0.060 0.000 0.869 75 K HN 0.566 nan 8.250 nan 0.000 0.504 76 N N 0.393 118.821 118.700 -0.454 0.000 2.701 76 N HA -0.201 4.539 4.740 -0.000 0.000 0.257 76 N C -0.918 173.908 175.510 -1.141 0.000 0.969 76 N CA 0.877 53.311 53.050 -1.027 0.000 0.786 76 N CB -0.744 37.252 38.487 -0.820 0.000 0.917 76 N HN 0.092 nan 8.380 nan 0.000 0.541 77 T N -0.178 113.932 114.554 -0.740 0.000 2.885 77 T HA 0.749 5.098 4.350 -0.000 0.000 0.285 77 T C 0.090 174.595 174.700 -0.326 0.000 1.019 77 T CA -0.457 61.318 62.100 -0.542 0.000 1.010 77 T CB 1.970 70.549 68.868 -0.481 0.000 1.022 77 T HN 0.289 nan 8.240 nan 0.000 0.466 78 A N 1.998 124.705 122.820 -0.190 0.000 2.330 78 A HA 0.875 5.195 4.320 -0.000 0.000 0.329 78 A C -1.761 175.724 177.584 -0.166 0.000 1.135 78 A CA -0.664 51.398 52.037 0.042 0.000 0.817 78 A CB 0.855 20.026 19.000 0.285 0.000 1.269 78 A HN 0.796 nan 8.150 nan 0.000 0.469 79 Y N -0.327 120.202 120.300 0.381 0.000 2.477 79 Y HA 0.557 5.107 4.550 -0.000 0.000 0.347 79 Y C -0.582 175.387 175.900 0.116 0.000 0.981 79 Y CA -0.744 57.509 58.100 0.254 0.000 1.033 79 Y CB 2.198 40.718 38.460 0.100 0.000 1.245 79 Y HN 0.549 nan 8.280 nan 0.000 0.455 80 L N 3.608 124.757 121.223 -0.123 0.000 2.295 80 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 80 L C -0.702 175.904 176.870 -0.440 0.000 1.018 80 L CA -0.614 53.911 54.840 -0.525 0.000 0.841 80 L CB 0.981 42.222 42.059 -1.363 0.000 1.218 80 L HN 0.679 nan 8.230 nan 0.000 0.424 81 Q N 4.413 124.030 119.800 -0.304 0.000 2.235 81 Q HA 0.807 5.147 4.340 -0.000 0.000 0.250 81 Q C -1.744 173.978 176.000 -0.463 0.000 0.909 81 Q CA 0.061 55.675 55.803 -0.315 0.000 0.910 81 Q CB 1.126 29.751 28.738 -0.188 0.000 1.223 81 Q HN 0.754 nan 8.270 nan 0.000 0.432 82 L N 2.997 124.256 121.223 0.059 0.000 2.700 82 L HA 0.492 4.832 4.340 -0.000 0.000 0.255 82 L C -0.762 176.156 176.870 0.079 0.000 0.933 82 L CA -0.627 54.269 54.840 0.095 0.000 0.920 82 L CB 2.066 44.150 42.059 0.040 0.000 1.472 82 L HN 0.670 nan 8.230 nan 0.000 0.426 83 R N 0.501 121.060 120.500 0.098 0.000 2.875 83 R HA 0.679 5.019 4.340 -0.000 0.000 0.251 83 R C 0.728 177.078 176.300 0.082 0.000 1.123 83 R CA -0.150 55.994 56.100 0.073 0.000 1.064 83 R CB 1.549 31.884 30.300 0.058 0.000 1.205 83 R HN 0.769 nan 8.270 nan 0.000 0.503 84 A N 1.236 124.098 122.820 0.069 0.000 1.883 84 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 84 A C 1.537 179.172 177.584 0.085 0.000 1.186 84 A CA 1.748 53.831 52.037 0.077 0.000 0.624 84 A CB -0.500 18.538 19.000 0.063 0.000 0.822 84 A HN 0.815 nan 8.150 nan 0.000 0.444 85 E N -0.061 120.182 120.200 0.072 0.000 2.526 85 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 85 E C -0.272 176.380 176.600 0.088 0.000 1.091 85 E CA 0.866 57.307 56.400 0.068 0.000 0.880 85 E CB -0.311 29.416 29.700 0.046 0.000 0.873 85 E HN 0.504 nan 8.360 nan 0.000 0.527 86 D N 1.274 121.752 120.400 0.129 0.000 2.339 86 D HA 0.022 4.662 4.640 -0.000 0.000 0.217 86 D C -0.171 176.291 176.300 0.271 0.000 1.050 86 D CA 0.267 54.398 54.000 0.219 0.000 0.856 86 D CB 0.266 41.244 40.800 0.297 0.000 0.922 86 D HN 0.014 nan 8.370 nan 0.000 0.518 87 T N 1.447 116.111 114.554 0.184 0.000 2.817 87 T HA 0.488 4.838 4.350 -0.000 0.000 0.295 87 T C 0.203 175.000 174.700 0.161 0.000 0.958 87 T CA 0.015 62.223 62.100 0.180 0.000 1.157 87 T CB 0.802 69.749 68.868 0.131 0.000 0.898 87 T HN 0.129 nan 8.240 nan 0.000 0.536 88 A N 3.180 126.127 122.820 0.211 0.000 2.540 88 A HA 0.635 4.955 4.320 -0.000 0.000 0.291 88 A C -1.031 176.621 177.584 0.113 0.000 1.083 88 A CA -0.793 51.288 52.037 0.072 0.000 0.650 88 A CB 0.827 19.747 19.000 -0.133 0.000 1.292 88 A HN 0.547 nan 8.150 nan 0.000 0.435 89 V N 0.928 120.839 119.914 -0.006 0.000 2.498 89 V HA 0.387 4.506 4.120 -0.000 0.000 0.279 89 V C -1.139 174.868 176.094 -0.146 0.000 1.048 89 V CA 0.114 62.390 62.300 -0.041 0.000 0.967 89 V CB 0.608 32.331 31.823 -0.166 0.000 0.988 89 V HN 0.636 nan 8.190 nan 0.000 0.473 90 Y N 4.600 124.855 120.300 -0.076 0.000 2.342 90 Y HA 0.541 5.091 4.550 -0.000 0.000 0.338 90 Y C -0.166 175.829 175.900 0.159 0.000 0.965 90 Y CA -0.628 57.545 58.100 0.123 0.000 1.159 90 Y CB 0.871 39.424 38.460 0.155 0.000 1.157 90 Y HN 0.525 nan 8.280 nan 0.000 0.486 91 Y N 1.825 122.397 120.300 0.452 0.000 2.419 91 Y HA 0.546 5.096 4.550 -0.000 0.000 0.328 91 Y C 0.367 176.343 175.900 0.126 0.000 1.162 91 Y CA -1.059 57.247 58.100 0.343 0.000 1.174 91 Y CB 1.226 39.957 38.460 0.451 0.000 1.228 91 Y HN 0.643 nan 8.280 nan 0.000 0.473 92 c N 0.654 119.223 118.600 -0.052 0.000 2.455 92 c HA 1.004 5.574 4.570 -0.000 0.000 0.320 92 c C -0.304 173.559 174.090 -0.378 0.000 1.226 92 c CA -0.776 55.222 56.329 -0.550 0.000 1.569 92 c CB 0.100 41.937 42.510 -1.122 0.000 2.200 92 c HN 0.994 nan 8.230 nan 0.000 0.491 93 A N 3.162 125.666 122.820 -0.528 0.000 2.454 93 A HA 0.876 5.195 4.320 -0.000 0.000 0.302 93 A C -0.546 176.814 177.584 -0.373 0.000 1.079 93 A CA -0.783 50.862 52.037 -0.655 0.000 0.731 93 A CB 1.150 19.286 19.000 -1.440 0.000 1.299 93 A HN 1.081 nan 8.150 nan 0.000 0.413 94 R N 1.538 121.876 120.500 -0.269 0.000 2.340 94 R HA 0.263 4.603 4.340 -0.000 0.000 0.300 94 R C -0.967 175.242 176.300 -0.152 0.000 1.069 94 R CA -0.353 55.631 56.100 -0.193 0.000 0.984 94 R CB 0.349 30.480 30.300 -0.281 0.000 1.003 94 R HN 0.745 nan 8.270 nan 0.000 0.459 95 N N 2.740 121.379 118.700 -0.102 0.000 2.422 95 N HA 0.249 4.989 4.740 -0.000 0.000 0.264 95 N C -1.092 174.390 175.510 -0.046 0.000 1.063 95 N CA -0.137 52.882 53.050 -0.052 0.000 0.959 95 N CB 1.905 40.382 38.487 -0.017 0.000 1.087 95 N HN 0.619 nan 8.380 nan 0.000 0.483 96 A N 2.141 124.957 122.820 -0.007 0.000 2.350 96 A HA 0.501 4.821 4.320 -0.000 0.000 0.324 96 A C 0.598 178.198 177.584 0.027 0.000 1.118 96 A CA -0.615 51.428 52.037 0.010 0.000 0.783 96 A CB 0.749 19.773 19.000 0.041 0.000 1.236 96 A HN 0.718 nan 8.150 nan 0.000 0.457 97 L N 2.608 123.821 121.223 -0.017 0.000 2.685 97 L HA 0.071 4.411 4.340 -0.000 0.000 0.233 97 L C 1.575 178.340 176.870 -0.175 0.000 1.173 97 L CA 0.116 54.882 54.840 -0.122 0.000 0.961 97 L CB -0.826 41.170 42.059 -0.104 0.000 1.217 97 L HN 1.077 nan 8.230 nan 0.000 0.478 98 Y N -0.909 119.378 120.300 -0.022 0.000 2.362 98 Y HA -0.473 4.076 4.550 -0.000 0.000 0.206 98 Y C 1.965 177.853 175.900 -0.021 0.000 1.341 98 Y CA 1.864 59.953 58.100 -0.019 0.000 0.910 98 Y CB -1.939 36.510 38.460 -0.018 0.000 0.696 98 Y HN 0.098 nan 8.280 nan 0.000 0.560 99 G N 1.030 109.754 108.800 -0.127 0.000 2.572 99 G HA2 0.127 4.086 3.960 -0.000 0.000 0.216 99 G HA3 0.127 4.086 3.960 -0.000 0.000 0.216 99 G C 0.554 175.425 174.900 -0.048 0.000 1.133 99 G CA 0.506 45.613 45.100 0.013 0.000 0.791 99 G HN 0.436 nan 8.290 nan 0.000 0.538 100 M N 2.324 122.001 119.600 0.128 0.000 2.055 100 M HA 0.256 4.736 4.480 -0.000 0.000 0.346 100 M C -0.100 176.306 176.300 0.178 0.000 1.074 100 M CA -0.447 54.884 55.300 0.052 0.000 1.009 100 M CB 1.579 34.140 32.600 -0.065 0.000 1.423 100 M HN 0.076 nan 8.290 nan 0.000 0.410 101 D N 1.255 121.716 120.400 0.102 0.000 2.277 101 D HA -0.030 4.610 4.640 -0.000 0.000 0.209 101 D C -0.233 176.064 176.300 -0.005 0.000 0.970 101 D CA 1.060 55.103 54.000 0.072 0.000 0.874 101 D CB 0.043 40.866 40.800 0.038 0.000 0.982 101 D HN 0.396 nan 8.370 nan 0.000 0.504 102 Y N -0.948 119.388 120.300 0.060 0.000 2.393 102 Y HA 0.473 5.023 4.550 -0.000 0.000 0.341 102 Y C -0.706 175.254 175.900 0.100 0.000 0.988 102 Y CA -1.095 57.074 58.100 0.115 0.000 1.078 102 Y CB 1.431 39.887 38.460 -0.006 0.000 1.203 102 Y HN -0.204 nan 8.280 nan 0.000 0.453 103 W N 0.762 122.123 121.300 0.102 0.000 2.844 103 W HA 0.686 5.346 4.660 -0.000 0.000 0.340 103 W C 0.293 176.883 176.519 0.119 0.000 1.093 103 W CA -1.324 56.064 57.345 0.070 0.000 1.212 103 W CB 1.432 30.876 29.460 -0.026 0.000 1.422 103 W HN 0.692 nan 8.180 nan 0.000 0.515 104 G N 0.713 109.725 108.800 0.353 0.000 2.621 104 G HA2 0.315 4.275 3.960 -0.000 0.000 0.271 104 G HA3 0.315 4.275 3.960 -0.000 0.000 0.271 104 G C 0.278 175.420 174.900 0.404 0.000 1.236 104 G CA -0.324 44.953 45.100 0.296 0.000 0.958 104 G HN 0.501 nan 8.290 nan 0.000 0.512 105 Q N -0.811 119.164 119.800 0.291 0.000 2.245 105 Q HA 0.381 4.721 4.340 -0.000 0.000 0.201 105 Q C 1.193 177.350 176.000 0.262 0.000 0.955 105 Q CA 0.489 56.459 55.803 0.279 0.000 0.870 105 Q CB -0.381 28.454 28.738 0.161 0.000 0.945 105 Q HN 1.582 nan 8.270 nan 0.000 0.461 106 G N -0.048 108.846 108.800 0.156 0.000 2.663 106 G HA2 0.073 4.033 3.960 -0.000 0.000 0.686 106 G HA3 0.073 4.033 3.960 -0.000 0.000 0.686 106 G C -0.523 174.359 174.900 -0.029 0.000 1.246 106 G CA -0.530 44.499 45.100 -0.118 0.000 0.795 106 G HN 0.576 nan 8.290 nan 0.000 0.627 107 T N -0.558 114.004 114.554 0.013 0.000 2.876 107 T HA 0.703 5.053 4.350 -0.000 0.000 0.289 107 T C 0.041 174.773 174.700 0.053 0.000 1.014 107 T CA -0.875 61.247 62.100 0.036 0.000 0.986 107 T CB 2.312 71.216 68.868 0.060 0.000 1.021 107 T HN 1.057 nan 8.240 nan 0.000 0.458 108 L N 3.067 124.308 121.223 0.031 0.000 2.276 108 L HA 0.603 4.943 4.340 -0.000 0.000 0.286 108 L C -1.008 175.893 176.870 0.052 0.000 1.061 108 L CA -0.686 54.187 54.840 0.054 0.000 0.807 108 L CB 0.969 43.039 42.059 0.019 0.000 1.177 108 L HN 0.570 nan 8.230 nan 0.000 0.429 109 V N 3.727 123.706 119.914 0.108 0.000 2.448 109 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 109 V C 0.105 176.249 176.094 0.082 0.000 1.025 109 V CA -0.438 61.883 62.300 0.035 0.000 0.859 109 V CB 2.019 33.781 31.823 -0.103 0.000 0.988 109 V HN 0.819 nan 8.190 nan 0.000 0.431 110 T N 4.335 118.915 114.554 0.044 0.000 2.840 110 T HA 0.564 4.914 4.350 -0.000 0.000 0.287 110 T C -0.996 173.752 174.700 0.080 0.000 0.991 110 T CA -0.431 61.708 62.100 0.065 0.000 0.964 110 T CB 1.311 70.190 68.868 0.018 0.000 0.954 110 T HN 0.308 nan 8.240 nan 0.000 0.438 111 V N 4.996 124.971 119.914 0.102 0.000 2.259 111 V HA 0.621 4.741 4.120 -0.000 0.000 0.267 111 V C 0.256 176.420 176.094 0.117 0.000 1.051 111 V CA -0.413 61.943 62.300 0.094 0.000 0.830 111 V CB 0.385 32.259 31.823 0.086 0.000 1.080 111 V HN 0.957 nan 8.190 nan 0.000 0.467 112 S N 2.244 118.029 115.700 0.141 0.000 2.588 112 S HA 0.450 4.920 4.470 -0.000 0.000 0.275 112 S C 1.075 175.737 174.600 0.103 0.000 1.130 112 S CA -0.293 58.001 58.200 0.156 0.000 0.855 112 S CB 2.410 65.796 63.200 0.309 0.000 1.116 112 S HN 0.507 nan 8.310 nan 0.000 0.472 113 S N 1.679 117.406 115.700 0.046 0.000 2.402 113 S HA 0.143 4.612 4.470 -0.000 0.000 0.229 113 S C 1.164 175.753 174.600 -0.018 0.000 1.021 113 S CA 0.769 58.973 58.200 0.008 0.000 0.974 113 S CB -0.542 62.648 63.200 -0.017 0.000 0.800 113 S HN 0.956 nan 8.310 nan 0.000 0.484 114 A N 1.641 124.413 122.820 -0.080 0.000 2.552 114 A HA 0.304 4.623 4.320 -0.000 0.000 0.241 114 A C 0.500 178.057 177.584 -0.045 0.000 1.103 114 A CA 0.082 51.991 52.037 -0.213 0.000 0.789 114 A CB 0.046 18.589 19.000 -0.761 0.000 1.050 114 A HN 0.323 nan 8.150 nan 0.000 0.515 115 S N -0.499 115.163 115.700 -0.062 0.000 2.565 115 S HA 0.450 4.920 4.470 -0.000 0.000 0.290 115 S C 0.212 174.907 174.600 0.159 0.000 1.150 115 S CA -0.439 57.789 58.200 0.047 0.000 1.058 115 S CB 1.392 64.600 63.200 0.012 0.000 1.032 115 S HN 0.762 nan 8.310 nan 0.000 0.510 116 T N 3.772 118.436 114.554 0.183 0.000 2.908 116 T HA 0.115 4.465 4.350 -0.000 0.000 0.301 116 T C -0.022 174.807 174.700 0.214 0.000 1.019 116 T CA 0.509 62.750 62.100 0.235 0.000 1.152 116 T CB -0.045 68.916 68.868 0.155 0.000 0.966 116 T HN 0.244 nan 8.240 nan 0.000 0.540 117 K N 2.136 122.711 120.400 0.292 0.000 2.513 117 K HA 0.468 4.788 4.320 -0.000 0.000 0.251 117 K C -0.060 176.686 176.600 0.244 0.000 0.939 117 K CA -0.558 55.861 56.287 0.220 0.000 0.793 117 K CB 2.015 34.624 32.500 0.182 0.000 1.241 117 K HN 0.760 nan 8.250 nan 0.000 0.431 118 G N 3.660 112.563 108.800 0.173 0.000 2.476 118 G HA2 0.420 4.380 3.960 -0.000 0.000 0.269 118 G HA3 0.420 4.380 3.960 -0.000 0.000 0.269 118 G C -2.424 172.485 174.900 0.015 0.000 1.195 118 G CA -0.921 44.251 45.100 0.120 0.000 0.843 118 G HN 0.317 nan 8.290 nan 0.000 0.545 119 P HA 0.247 nan 4.420 nan 0.000 0.277 119 P C -0.443 176.786 177.300 -0.119 0.000 1.240 119 P CA -0.387 62.666 63.100 -0.079 0.000 0.798 119 P CB 1.491 33.040 31.700 -0.253 0.000 0.979 120 S N 0.732 116.344 115.700 -0.146 0.000 2.475 120 S HA 0.343 4.813 4.470 -0.000 0.000 0.281 120 S C 0.028 174.243 174.600 -0.642 0.000 1.198 120 S CA -0.562 57.401 58.200 -0.395 0.000 1.063 120 S CB 0.473 63.465 63.200 -0.347 0.000 0.972 120 S HN 0.195 nan 8.310 nan 0.000 0.486 121 V N 4.910 124.401 119.914 -0.704 0.000 2.357 121 V HA 0.522 4.642 4.120 -0.000 0.000 0.284 121 V C -1.001 174.747 176.094 -0.576 0.000 1.018 121 V CA -0.566 61.426 62.300 -0.513 0.000 0.841 121 V CB 0.248 31.905 31.823 -0.276 0.000 0.991 121 V HN 0.705 nan 8.190 nan 0.000 0.437 122 F N 5.222 125.185 119.950 0.021 0.000 2.532 122 F HA 0.649 5.176 4.527 -0.000 0.000 0.321 122 F C -2.332 173.495 175.800 0.044 0.000 1.089 122 F CA -3.148 54.870 58.000 0.030 0.000 0.926 122 F CB 1.676 40.697 39.000 0.035 0.000 1.168 122 F HN 0.281 nan 8.300 nan 0.000 0.459 123 P HA 0.192 nan 4.420 nan 0.000 0.271 123 P C -0.735 176.668 177.300 0.172 0.000 1.216 123 P CA -0.010 63.198 63.100 0.180 0.000 0.771 123 P CB 0.582 32.370 31.700 0.147 0.000 0.864 124 L N 2.411 123.736 121.223 0.170 0.000 2.297 124 L HA 0.480 4.820 4.340 -0.000 0.000 0.277 124 L C 0.605 177.535 176.870 0.100 0.000 1.040 124 L CA -0.809 54.109 54.840 0.130 0.000 0.867 124 L CB 0.696 42.840 42.059 0.142 0.000 1.244 124 L HN 0.377 nan 8.230 nan 0.000 0.433 125 A N 5.790 128.654 122.820 0.073 0.000 2.388 125 A HA 0.596 4.916 4.320 -0.000 0.000 0.257 125 A C -2.191 175.408 177.584 0.025 0.000 1.095 125 A CA -1.006 51.062 52.037 0.052 0.000 0.791 125 A CB -0.224 18.803 19.000 0.045 0.000 1.029 125 A HN 0.410 nan 8.150 nan 0.000 0.489 126 P HA 0.174 nan 4.420 nan 0.000 0.276 126 P C -0.334 176.963 177.300 -0.005 0.000 1.230 126 P CA -0.156 62.934 63.100 -0.017 0.000 0.776 126 P CB 1.106 32.777 31.700 -0.049 0.000 0.888 127 S N 2.657 118.353 115.700 -0.006 0.000 2.400 127 S HA 0.243 4.713 4.470 -0.000 0.000 0.295 127 S C 0.404 175.002 174.600 -0.004 0.000 1.113 127 S CA -0.317 57.882 58.200 -0.002 0.000 1.064 127 S CB -0.677 62.522 63.200 -0.001 0.000 0.990 127 S HN 0.426 nan 8.310 nan 0.000 0.502 135 T N 1.584 116.130 114.554 -0.014 0.000 2.779 135 T HA 0.708 5.058 4.350 -0.000 0.000 0.280 135 T C -0.229 174.451 174.700 -0.033 0.000 0.987 135 T CA 0.262 62.347 62.100 -0.024 0.000 0.966 135 T CB 1.963 70.818 68.868 -0.022 0.000 0.933 135 T HN 0.730 nan 8.240 nan 0.000 0.442 136 A N 2.481 125.269 122.820 -0.053 0.000 2.287 136 A HA 0.806 5.126 4.320 -0.000 0.000 0.317 136 A C 0.223 177.743 177.584 -0.106 0.000 1.220 136 A CA -0.856 51.140 52.037 -0.068 0.000 0.835 136 A CB 0.473 19.431 19.000 -0.070 0.000 1.180 136 A HN 1.028 nan 8.150 nan 0.000 0.500 137 A N 2.414 125.184 122.820 -0.083 0.000 2.331 137 A HA 0.701 5.021 4.320 -0.000 0.000 0.283 137 A C -0.300 177.216 177.584 -0.114 0.000 1.142 137 A CA -0.228 51.751 52.037 -0.096 0.000 0.812 137 A CB -0.056 18.923 19.000 -0.035 0.000 1.074 137 A HN 1.834 nan 8.150 nan 0.000 0.497 138 L N -0.042 121.075 121.223 -0.177 0.000 2.409 138 L HA 1.074 5.414 4.340 -0.000 0.000 0.255 138 L C 0.039 176.850 176.870 -0.098 0.000 1.027 138 L CA 0.017 54.778 54.840 -0.131 0.000 0.834 138 L CB 1.368 43.307 42.059 -0.199 0.000 1.426 138 L HN 1.096 nan 8.230 nan 0.000 0.411 139 G N -1.417 107.455 108.800 0.119 0.000 2.650 139 G HA2 0.612 4.572 3.960 -0.000 0.000 0.310 139 G HA3 0.612 4.572 3.960 -0.000 0.000 0.310 139 G C -1.952 173.235 174.900 0.479 0.000 1.270 139 G CA -0.324 44.989 45.100 0.356 0.000 0.810 139 G HN 0.814 nan 8.290 nan 0.000 0.493 140 c N -0.735 118.111 118.600 0.410 0.000 2.782 140 c HA 0.678 5.248 4.570 -0.000 0.000 0.328 140 c C -1.099 173.104 174.090 0.188 0.000 1.145 140 c CA -0.562 55.905 56.329 0.230 0.000 1.358 140 c CB 0.965 43.511 42.510 0.060 0.000 1.841 140 c HN 0.763 nan 8.230 nan 0.000 0.477 141 L N 4.679 126.002 121.223 0.166 0.000 2.280 141 L HA 0.697 5.037 4.340 -0.000 0.000 0.287 141 L C -0.601 176.327 176.870 0.097 0.000 1.023 141 L CA 0.120 55.064 54.840 0.173 0.000 0.819 141 L CB 1.287 43.495 42.059 0.247 0.000 1.212 141 L HN 0.493 nan 8.230 nan 0.000 0.420 142 V N 5.896 125.859 119.914 0.082 0.000 2.311 142 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 142 V C 0.098 176.283 176.094 0.151 0.000 1.022 142 V CA -0.634 61.673 62.300 0.011 0.000 0.830 142 V CB 0.840 32.619 31.823 -0.072 0.000 1.012 142 V HN 0.701 nan 8.190 nan 0.000 0.452 143 K N 2.782 123.255 120.400 0.121 0.000 2.318 143 K HA 0.407 4.727 4.320 -0.000 0.000 0.249 143 K C -0.912 175.806 176.600 0.196 0.000 0.942 143 K CA -0.641 55.769 56.287 0.204 0.000 0.808 143 K CB 1.338 33.986 32.500 0.247 0.000 1.189 143 K HN 0.681 nan 8.250 nan 0.000 0.428 144 D N 2.483 122.986 120.400 0.172 0.000 3.278 144 D HA -0.233 4.407 4.640 -0.000 0.000 0.233 144 D C -1.251 175.142 176.300 0.155 0.000 1.149 144 D CA 1.288 55.352 54.000 0.107 0.000 0.957 144 D CB -1.105 39.751 40.800 0.093 0.000 0.913 144 D HN 0.486 nan 8.370 nan 0.000 0.409 145 Y N -0.948 119.377 120.300 0.042 0.000 2.581 145 Y HA 0.798 5.348 4.550 -0.000 0.000 0.345 145 Y C -1.482 174.534 175.900 0.194 0.000 1.036 145 Y CA -1.707 56.388 58.100 -0.008 0.000 1.042 145 Y CB 1.661 39.953 38.460 -0.280 0.000 1.289 145 Y HN 0.005 nan 8.280 nan 0.000 0.471 146 F N 3.847 123.887 119.950 0.150 0.000 2.650 146 F HA 0.704 5.231 4.527 -0.000 0.000 0.310 146 F C -2.993 173.013 175.800 0.344 0.000 1.112 146 F CA -1.950 56.157 58.000 0.178 0.000 0.986 146 F CB 2.472 41.480 39.000 0.013 0.000 1.285 146 F HN 0.464 nan 8.300 nan 0.000 0.440 147 P HA 0.252 nan 4.420 nan 0.000 0.310 147 P C -0.943 176.374 177.300 0.028 0.000 1.309 147 P CA -0.259 62.393 63.100 -0.747 0.000 0.769 147 P CB 1.032 32.321 31.700 -0.686 0.000 1.327 148 E N 0.098 120.274 120.200 -0.040 0.000 2.409 148 E HA 0.183 4.533 4.350 -0.000 0.000 0.257 148 E C -1.824 174.822 176.600 0.078 0.000 1.150 148 E CA -0.780 55.658 56.400 0.064 0.000 0.942 148 E CB -0.382 29.231 29.700 -0.144 0.000 0.979 148 E HN 0.424 nan 8.360 nan 0.000 0.447 149 P HA 0.351 nan 4.420 nan 0.000 0.290 149 P C -0.899 176.475 177.300 0.124 0.000 1.302 149 P CA -0.627 62.531 63.100 0.096 0.000 0.893 149 P CB 1.241 32.956 31.700 0.025 0.000 1.272 150 V N -0.252 119.658 119.914 -0.006 0.000 2.815 150 V HA 0.625 4.745 4.120 -0.000 0.000 0.314 150 V C 0.109 176.163 176.094 -0.066 0.000 1.064 150 V CA -0.512 61.720 62.300 -0.113 0.000 0.952 150 V CB 1.808 33.377 31.823 -0.424 0.000 1.020 150 V HN 0.793 nan 8.190 nan 0.000 0.439 151 T N 0.093 114.607 114.554 -0.066 0.000 2.864 151 T HA 0.692 5.042 4.350 -0.000 0.000 0.310 151 T C -0.804 173.852 174.700 -0.073 0.000 1.040 151 T CA -0.565 61.507 62.100 -0.047 0.000 0.977 151 T CB 0.976 69.826 68.868 -0.029 0.000 0.976 151 T HN 0.319 nan 8.240 nan 0.000 0.459 152 V N 3.885 123.760 119.914 -0.064 0.000 2.439 152 V HA 0.796 4.916 4.120 -0.000 0.000 0.282 152 V C 0.488 176.534 176.094 -0.079 0.000 1.039 152 V CA -0.516 61.717 62.300 -0.111 0.000 0.913 152 V CB 1.180 32.955 31.823 -0.080 0.000 0.983 152 V HN 1.188 nan 8.190 nan 0.000 0.460 153 S N 3.048 118.648 115.700 -0.167 0.000 2.627 153 S HA 0.770 5.240 4.470 -0.000 0.000 0.283 153 S C -1.823 172.651 174.600 -0.211 0.000 1.127 153 S CA -0.859 57.303 58.200 -0.064 0.000 0.863 153 S CB 1.731 64.922 63.200 -0.014 0.000 1.121 153 S HN 0.517 nan 8.310 nan 0.000 0.479 154 W N 1.258 122.569 121.300 0.018 0.000 2.475 154 W HA 0.515 5.175 4.660 -0.000 0.000 0.320 154 W C -0.411 176.125 176.519 0.029 0.000 1.022 154 W CA -0.181 57.188 57.345 0.040 0.000 1.240 154 W CB 0.969 30.467 29.460 0.063 0.000 1.328 154 W HN 0.888 nan 8.180 nan 0.000 0.439 155 N N 1.986 120.802 118.700 0.193 0.000 2.738 155 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 155 N C 0.133 175.677 175.510 0.058 0.000 1.047 155 N CA 1.505 54.617 53.050 0.103 0.000 0.707 155 N CB -1.908 36.637 38.487 0.097 0.000 0.937 155 N HN 0.486 nan 8.380 nan 0.000 0.545 156 S N -2.713 113.004 115.700 0.030 0.000 3.587 156 S HA -0.113 4.357 4.470 -0.000 0.000 0.337 156 S C 1.397 176.016 174.600 0.032 0.000 1.119 156 S CA 1.736 59.945 58.200 0.015 0.000 0.976 156 S CB -1.648 61.556 63.200 0.006 0.000 0.922 156 S HN 1.879 nan 8.310 nan 0.000 0.503 157 G N -0.480 108.357 108.800 0.061 0.000 2.162 157 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.260 157 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.260 157 G C 0.926 175.863 174.900 0.061 0.000 0.976 157 G CA 0.999 46.139 45.100 0.067 0.000 0.655 157 G HN 1.667 nan 8.290 nan 0.000 0.533 158 A N -0.668 122.188 122.820 0.060 0.000 1.873 158 A HA 0.423 4.743 4.320 -0.000 0.000 0.215 158 A C 1.463 179.076 177.584 0.048 0.000 1.186 158 A CA 1.708 53.770 52.037 0.041 0.000 0.616 158 A CB -0.084 18.932 19.000 0.026 0.000 0.823 158 A HN 1.474 nan 8.150 nan 0.000 0.442 159 L N 1.683 122.956 121.223 0.084 0.000 2.295 159 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 159 L C 0.891 177.810 176.870 0.081 0.000 1.079 159 L CA 1.210 56.099 54.840 0.081 0.000 0.830 159 L CB 0.612 42.748 42.059 0.127 0.000 1.200 159 L HN 0.305 nan 8.230 nan 0.000 0.438 160 T N -0.753 113.818 114.554 0.030 0.000 3.003 160 T HA 0.171 4.521 4.350 -0.000 0.000 0.261 160 T C 0.781 175.453 174.700 -0.047 0.000 1.003 160 T CA 0.238 62.344 62.100 0.010 0.000 0.917 160 T CB -0.098 68.777 68.868 0.012 0.000 1.084 160 T HN 0.502 nan 8.240 nan 0.000 0.522 161 S N 1.358 117.025 115.700 -0.055 0.000 2.448 161 S HA 0.478 4.947 4.470 -0.000 0.000 0.279 161 S C 1.383 175.901 174.600 -0.137 0.000 1.195 161 S CA 0.420 58.573 58.200 -0.078 0.000 1.051 161 S CB -0.561 62.610 63.200 -0.049 0.000 0.948 161 S HN 1.199 nan 8.310 nan 0.000 0.493 162 G N 3.507 112.196 108.800 -0.184 0.000 2.246 162 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.273 162 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.273 162 G C -0.014 174.625 174.900 -0.435 0.000 1.055 162 G CA 0.176 45.109 45.100 -0.278 0.000 0.851 162 G HN 0.849 nan 8.290 nan 0.000 0.500 163 V N 1.309 120.960 119.914 -0.438 0.000 2.644 163 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 163 V C 0.211 175.956 176.094 -0.582 0.000 1.053 163 V CA -0.676 61.380 62.300 -0.407 0.000 0.987 163 V CB 1.623 33.330 31.823 -0.193 0.000 1.006 163 V HN 0.412 nan 8.190 nan 0.000 0.472 164 H N 1.760 120.742 119.070 -0.147 0.000 3.036 164 H HA 0.280 4.836 4.556 -0.000 0.000 0.295 164 H C -0.451 174.699 175.328 -0.296 0.000 1.124 164 H CA -0.440 55.426 56.048 -0.304 0.000 1.507 164 H CB 1.468 30.940 29.762 -0.483 0.000 1.591 164 H HN 0.514 nan 8.280 nan 0.000 0.510 165 T N 4.780 119.301 114.554 -0.056 0.000 2.739 165 T HA 0.196 4.546 4.350 -0.000 0.000 0.298 165 T C 0.635 175.323 174.700 -0.021 0.000 0.929 165 T CA -0.239 61.886 62.100 0.043 0.000 1.014 165 T CB -0.400 68.522 68.868 0.090 0.000 0.914 165 T HN 0.165 nan 8.240 nan 0.000 0.509 166 F N 4.010 124.030 119.950 0.118 0.000 2.444 166 F HA 0.314 4.841 4.527 -0.000 0.000 0.331 166 F C -1.418 174.424 175.800 0.070 0.000 1.167 166 F CA -2.152 55.900 58.000 0.086 0.000 1.262 166 F CB -0.128 38.919 39.000 0.077 0.000 1.196 166 F HN 0.345 nan 8.300 nan 0.000 0.583 167 P HA 0.105 nan 4.420 nan 0.000 0.267 167 P C -0.866 176.525 177.300 0.151 0.000 1.200 167 P CA -0.231 62.960 63.100 0.151 0.000 0.772 167 P CB 0.322 32.097 31.700 0.125 0.000 0.855 168 A N 2.482 125.350 122.820 0.080 0.000 2.429 168 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 168 A C -0.015 177.627 177.584 0.097 0.000 1.088 168 A CA -0.018 52.061 52.037 0.071 0.000 0.784 168 A CB -0.090 18.835 19.000 -0.126 0.000 1.038 168 A HN 0.466 nan 8.150 nan 0.000 0.501 169 V N -0.144 119.879 119.914 0.183 0.000 2.623 169 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 169 V C -0.281 175.983 176.094 0.283 0.000 1.054 169 V CA -0.794 61.627 62.300 0.200 0.000 0.882 169 V CB 1.372 33.264 31.823 0.116 0.000 1.002 169 V HN 0.867 nan 8.190 nan 0.000 0.424 170 L N 4.165 125.551 121.223 0.272 0.000 2.407 170 L HA 0.342 4.682 4.340 -0.000 0.000 0.282 170 L C 0.647 177.515 176.870 -0.004 0.000 1.110 170 L CA 0.163 55.041 54.840 0.064 0.000 0.863 170 L CB 0.846 42.929 42.059 0.040 0.000 1.207 170 L HN 0.882 nan 8.230 nan 0.000 0.454 171 Q N 1.605 121.376 119.800 -0.048 0.000 2.454 171 Q HA 0.013 4.353 4.340 -0.000 0.000 0.247 171 Q C 1.419 177.385 176.000 -0.056 0.000 1.028 171 Q CA 0.282 56.064 55.803 -0.034 0.000 0.910 171 Q CB 0.944 29.664 28.738 -0.030 0.000 1.276 171 Q HN 0.801 nan 8.270 nan 0.000 0.489 172 S N -0.461 115.217 115.700 -0.037 0.000 2.442 172 S HA -0.195 4.275 4.470 -0.000 0.000 0.236 172 S C 1.791 176.356 174.600 -0.058 0.000 1.007 172 S CA 1.254 59.429 58.200 -0.041 0.000 0.965 172 S CB -0.347 62.838 63.200 -0.026 0.000 0.773 172 S HN 0.688 nan 8.310 nan 0.000 0.504 173 S N 1.000 116.662 115.700 -0.063 0.000 2.447 173 S HA 0.309 4.779 4.470 -0.000 0.000 0.233 173 S C 1.815 176.343 174.600 -0.121 0.000 1.006 173 S CA 0.848 59.002 58.200 -0.076 0.000 0.957 173 S CB -0.815 62.350 63.200 -0.059 0.000 0.773 173 S HN 1.402 nan 8.310 nan 0.000 0.507 174 G N -0.085 108.623 108.800 -0.153 0.000 2.218 174 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.216 174 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.216 174 G C -0.222 174.498 174.900 -0.300 0.000 0.994 174 G CA -0.019 44.942 45.100 -0.232 0.000 0.637 174 G HN 0.456 nan 8.290 nan 0.000 0.505 175 L N 0.428 121.514 121.223 -0.228 0.000 2.375 175 L HA 0.780 5.120 4.340 -0.000 0.000 0.268 175 L C 0.315 177.007 176.870 -0.297 0.000 1.058 175 L CA -1.340 53.378 54.840 -0.204 0.000 0.803 175 L CB 0.495 42.501 42.059 -0.090 0.000 1.212 175 L HN 0.077 nan 8.230 nan 0.000 0.451 176 Y N -0.208 119.908 120.300 -0.307 0.000 2.335 176 Y HA 0.606 5.156 4.550 -0.000 0.000 0.323 176 Y C 0.442 176.124 175.900 -0.364 0.000 1.224 176 Y CA -0.594 57.230 58.100 -0.461 0.000 1.241 176 Y CB 1.810 39.735 38.460 -0.892 0.000 1.235 176 Y HN 0.586 nan 8.280 nan 0.000 0.492 177 S N 3.304 119.076 115.700 0.120 0.000 2.536 177 S HA 0.836 5.305 4.470 -0.000 0.000 0.271 177 S C -1.585 173.165 174.600 0.250 0.000 1.134 177 S CA -0.790 57.551 58.200 0.236 0.000 0.897 177 S CB 1.348 64.649 63.200 0.169 0.000 1.094 177 S HN 0.688 nan 8.310 nan 0.000 0.473 178 L N -0.356 121.040 121.223 0.289 0.000 2.359 178 L HA 0.981 5.321 4.340 -0.000 0.000 0.256 178 L C -0.743 176.253 176.870 0.211 0.000 1.026 178 L CA -0.601 54.380 54.840 0.235 0.000 0.828 178 L CB 1.576 43.784 42.059 0.248 0.000 1.406 178 L HN 0.592 nan 8.230 nan 0.000 0.413 179 S N 0.268 116.114 115.700 0.243 0.000 2.503 179 S HA 0.738 5.207 4.470 -0.000 0.000 0.301 179 S C -0.727 174.109 174.600 0.393 0.000 1.087 179 S CA -0.571 57.795 58.200 0.276 0.000 1.042 179 S CB 1.545 64.871 63.200 0.209 0.000 1.043 179 S HN 0.775 nan 8.310 nan 0.000 0.489 180 S N 2.016 117.927 115.700 0.352 0.000 2.498 180 S HA 0.660 5.130 4.470 -0.000 0.000 0.317 180 S C -0.906 173.977 174.600 0.472 0.000 1.090 180 S CA -0.491 57.956 58.200 0.412 0.000 1.089 180 S CB 0.800 64.246 63.200 0.409 0.000 0.997 180 S HN 0.523 nan 8.310 nan 0.000 0.470 181 V N 5.494 125.612 119.914 0.340 0.000 2.769 181 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 181 V C -0.962 175.078 176.094 -0.090 0.000 1.061 181 V CA -0.433 61.971 62.300 0.174 0.000 0.931 181 V CB 2.054 34.041 31.823 0.274 0.000 1.010 181 V HN 0.671 nan 8.190 nan 0.000 0.433 182 V N 5.681 125.396 119.914 -0.331 0.000 2.612 182 V HA 0.616 4.736 4.120 -0.000 0.000 0.301 182 V C -0.165 175.719 176.094 -0.349 0.000 1.059 182 V CA -0.039 61.973 62.300 -0.480 0.000 0.886 182 V CB 2.558 33.806 31.823 -0.958 0.000 1.007 182 V HN 1.080 nan 8.190 nan 0.000 0.426 183 T N 4.735 119.155 114.554 -0.224 0.000 2.780 183 T HA 0.700 5.049 4.350 -0.000 0.000 0.294 183 T C -0.253 174.349 174.700 -0.163 0.000 0.949 183 T CA -0.313 61.692 62.100 -0.158 0.000 1.074 183 T CB 1.128 69.952 68.868 -0.073 0.000 0.910 183 T HN 1.321 nan 8.240 nan 0.000 0.501 184 V N -0.364 119.451 119.914 -0.164 0.000 2.962 184 V HA 0.784 4.903 4.120 -0.000 0.000 0.313 184 V C -2.960 173.098 176.094 -0.061 0.000 1.099 184 V CA -3.338 58.899 62.300 -0.104 0.000 0.971 184 V CB 1.938 33.685 31.823 -0.126 0.000 1.028 184 V HN 0.662 nan 8.190 nan 0.000 0.430 185 P HA 0.116 nan 4.420 nan 0.000 0.266 185 P C 1.055 178.356 177.300 0.001 0.000 1.215 185 P CA 0.574 63.671 63.100 -0.005 0.000 0.763 185 P CB 1.223 32.929 31.700 0.011 0.000 0.806 186 S N 2.496 118.189 115.700 -0.010 0.000 2.420 186 S HA -0.225 4.245 4.470 -0.000 0.000 0.237 186 S C 1.886 176.495 174.600 0.015 0.000 1.023 186 S CA 1.658 59.853 58.200 -0.008 0.000 0.991 186 S CB -1.430 61.764 63.200 -0.010 0.000 0.792 186 S HN 0.590 nan 8.310 nan 0.000 0.488 187 S N 2.652 118.364 115.700 0.020 0.000 2.419 187 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 187 S C 1.963 176.591 174.600 0.046 0.000 1.016 187 S CA 1.209 59.425 58.200 0.027 0.000 0.974 187 S CB -1.111 62.102 63.200 0.021 0.000 0.786 187 S HN 0.842 nan 8.310 nan 0.000 0.492 188 S N 0.908 116.648 115.700 0.067 0.000 2.515 188 S HA 0.174 4.644 4.470 -0.000 0.000 0.231 188 S C 0.524 175.227 174.600 0.172 0.000 0.987 188 S CA -0.266 58.001 58.200 0.110 0.000 0.936 188 S CB -0.781 62.510 63.200 0.151 0.000 0.766 188 S HN 0.331 nan 8.310 nan 0.000 0.528 189 L N 1.848 123.158 121.223 0.145 0.000 2.467 189 L HA 0.523 4.863 4.340 -0.000 0.000 0.270 189 L C 1.726 178.658 176.870 0.104 0.000 1.205 189 L CA 1.581 56.513 54.840 0.153 0.000 0.828 189 L CB -0.057 42.050 42.059 0.080 0.000 1.101 189 L HN 0.411 nan 8.230 nan 0.000 0.479 190 G N 0.410 109.273 108.800 0.104 0.000 2.640 190 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.226 190 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.226 190 G C 1.019 175.950 174.900 0.051 0.000 1.222 190 G CA 1.063 46.203 45.100 0.066 0.000 0.729 190 G HN 0.781 nan 8.290 nan 0.000 0.516 191 T N -1.286 113.296 114.554 0.046 0.000 2.781 191 T HA 0.333 4.683 4.350 -0.000 0.000 0.252 191 T C 1.244 175.939 174.700 -0.009 0.000 1.039 191 T CA 1.728 63.839 62.100 0.019 0.000 1.147 191 T CB -0.138 68.740 68.868 0.016 0.000 0.865 191 T HN 0.684 nan 8.240 nan 0.000 0.423 192 Q N 2.206 121.991 119.800 -0.024 0.000 2.373 192 Q HA 0.357 4.697 4.340 -0.000 0.000 0.255 192 Q C -0.874 174.995 176.000 -0.219 0.000 0.980 192 Q CA 0.271 55.971 55.803 -0.170 0.000 0.882 192 Q CB 0.689 29.256 28.738 -0.284 0.000 1.249 192 Q HN 0.443 nan 8.270 nan 0.000 0.438 193 T N 3.995 118.377 114.554 -0.287 0.000 2.875 193 T HA 0.431 4.781 4.350 -0.000 0.000 0.284 193 T C -1.134 173.360 174.700 -0.343 0.000 0.995 193 T CA -0.124 61.871 62.100 -0.176 0.000 1.060 193 T CB 0.334 69.158 68.868 -0.072 0.000 0.967 193 T HN 0.409 nan 8.240 nan 0.000 0.476 194 Y N 2.934 123.304 120.300 0.117 0.000 2.426 194 Y HA 0.461 5.011 4.550 -0.000 0.000 0.325 194 Y C 0.197 176.236 175.900 0.232 0.000 0.989 194 Y CA -1.261 56.965 58.100 0.210 0.000 1.284 194 Y CB 0.628 39.214 38.460 0.210 0.000 1.104 194 Y HN 0.541 nan 8.280 nan 0.000 0.481 195 I N 1.019 121.764 120.570 0.293 0.000 2.404 195 I HA 0.712 4.881 4.170 -0.000 0.000 0.293 195 I C -0.248 175.822 176.117 -0.079 0.000 0.992 195 I CA -0.930 60.434 61.300 0.108 0.000 1.149 195 I CB 1.300 39.317 38.000 0.029 0.000 1.315 195 I HN 0.589 nan 8.210 nan 0.000 0.446 196 c N 3.840 122.189 118.600 -0.417 0.000 2.341 196 c HA 0.557 5.127 4.570 -0.000 0.000 0.338 196 c C -0.165 173.605 174.090 -0.533 0.000 1.257 196 c CA -0.483 55.241 56.329 -1.009 0.000 1.883 196 c CB -0.168 41.433 42.510 -1.515 0.000 2.334 196 c HN 0.931 nan 8.230 nan 0.000 0.524 197 N N 3.057 121.465 118.700 -0.486 0.000 2.936 197 N HA 0.418 5.158 4.740 -0.000 0.000 0.243 197 N C -0.641 174.730 175.510 -0.230 0.000 1.149 197 N CA -0.455 52.435 53.050 -0.265 0.000 0.914 197 N CB 1.329 39.711 38.487 -0.175 0.000 1.179 197 N HN 0.638 nan 8.380 nan 0.000 0.502 198 V N 1.609 121.393 119.914 -0.217 0.000 2.686 198 V HA 0.215 4.335 4.120 -0.000 0.000 0.295 198 V C 0.368 176.386 176.094 -0.125 0.000 1.055 198 V CA -0.335 61.858 62.300 -0.180 0.000 1.050 198 V CB 1.056 32.764 31.823 -0.192 0.000 0.984 198 V HN 0.691 nan 8.190 nan 0.000 0.482 199 N N 1.595 120.234 118.700 -0.100 0.000 2.478 199 N HA 0.273 5.013 4.740 -0.000 0.000 0.291 199 N C -1.823 173.680 175.510 -0.011 0.000 1.090 199 N CA -0.533 52.484 53.050 -0.055 0.000 0.911 199 N CB 1.621 40.076 38.487 -0.053 0.000 1.546 199 N HN 0.868 nan 8.380 nan 0.000 0.500 200 H N 2.873 121.876 119.070 -0.112 0.000 2.786 200 H HA 0.335 4.890 4.556 -0.000 0.000 0.284 200 H C 0.427 175.725 175.328 -0.051 0.000 1.104 200 H CA -0.306 55.679 56.048 -0.104 0.000 1.339 200 H CB 0.949 30.639 29.762 -0.119 0.000 1.427 200 H HN 0.474 nan 8.280 nan 0.000 0.497 201 K N 3.990 124.229 120.400 -0.268 0.000 2.001 201 K HA -0.076 4.243 4.320 -0.000 0.000 0.214 201 K C -0.891 175.530 176.600 -0.298 0.000 1.050 201 K CA 1.795 57.947 56.287 -0.224 0.000 0.934 201 K CB -1.032 31.378 32.500 -0.151 0.000 0.718 201 K HN 0.511 nan 8.250 nan 0.000 0.443 202 P HA -0.140 nan 4.420 nan 0.000 0.219 202 P C 0.431 177.640 177.300 -0.151 0.000 1.144 202 P CA 1.611 64.533 63.100 -0.297 0.000 0.806 202 P CB 0.060 31.570 31.700 -0.316 0.000 0.771 203 S N -3.414 112.203 115.700 -0.140 0.000 2.846 203 S HA 0.197 4.667 4.470 -0.000 0.000 0.249 203 S C 0.476 175.091 174.600 0.024 0.000 1.028 203 S CA -0.247 57.974 58.200 0.035 0.000 1.043 203 S CB -1.216 62.103 63.200 0.199 0.000 0.990 203 S HN 0.081 nan 8.310 nan 0.000 0.564 204 N N 0.473 119.159 118.700 -0.024 0.000 2.732 204 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 204 N C -0.877 174.636 175.510 0.005 0.000 1.097 204 N CA 1.157 54.198 53.050 -0.015 0.000 0.812 204 N CB -1.880 36.603 38.487 -0.007 0.000 1.148 204 N HN 0.470 nan 8.380 nan 0.000 0.572 205 T N 1.251 115.828 114.554 0.037 0.000 2.752 205 T HA 0.156 4.506 4.350 -0.000 0.000 0.295 205 T C 0.283 174.989 174.700 0.010 0.000 0.923 205 T CA 0.050 62.173 62.100 0.039 0.000 1.112 205 T CB 1.249 70.165 68.868 0.080 0.000 0.884 205 T HN 0.073 nan 8.240 nan 0.000 0.525 206 K N 3.403 123.794 120.400 -0.015 0.000 2.345 206 K HA 0.621 4.941 4.320 -0.000 0.000 0.255 206 K C -1.649 174.921 176.600 -0.049 0.000 0.934 206 K CA -0.653 55.612 56.287 -0.035 0.000 0.801 206 K CB 1.586 34.067 32.500 -0.032 0.000 1.137 206 K HN 0.369 nan 8.250 nan 0.000 0.424 207 V N 2.950 122.820 119.914 -0.073 0.000 2.808 207 V HA 0.259 4.379 4.120 -0.000 0.000 0.308 207 V C -1.497 174.537 176.094 -0.101 0.000 1.099 207 V CA -0.981 61.269 62.300 -0.085 0.000 0.920 207 V CB 2.206 33.965 31.823 -0.108 0.000 1.014 207 V HN 0.764 nan 8.190 nan 0.000 0.425 208 D N 2.945 123.294 120.400 -0.084 0.000 2.453 208 D HA 0.527 5.167 4.640 -0.000 0.000 0.238 208 D C -0.495 175.761 176.300 -0.074 0.000 1.088 208 D CA -0.416 53.529 54.000 -0.092 0.000 0.854 208 D CB 1.617 42.377 40.800 -0.066 0.000 1.076 208 D HN 0.318 nan 8.370 nan 0.000 0.533 209 K N 1.533 121.875 120.400 -0.097 0.000 2.206 209 K HA 0.320 4.640 4.320 -0.000 0.000 0.264 209 K C -0.443 176.146 176.600 -0.018 0.000 0.967 209 K CA -0.757 55.499 56.287 -0.052 0.000 0.844 209 K CB 1.073 33.537 32.500 -0.060 0.000 1.099 209 K HN 0.084 nan 8.250 nan 0.000 0.441 210 K N 2.957 123.377 120.400 0.034 0.000 2.174 210 K HA 0.328 4.648 4.320 -0.000 0.000 0.275 210 K C -1.114 175.561 176.600 0.125 0.000 1.015 210 K CA -0.589 55.752 56.287 0.089 0.000 0.933 210 K CB 0.923 33.473 32.500 0.084 0.000 1.025 210 K HN 0.348 nan 8.250 nan 0.000 0.463 211 V N 4.853 124.886 119.914 0.199 0.000 2.444 211 V HA 0.320 4.440 4.120 -0.000 0.000 0.294 211 V C -0.648 175.555 176.094 0.181 0.000 1.022 211 V CA -0.620 61.798 62.300 0.198 0.000 0.850 211 V CB 1.358 33.345 31.823 0.273 0.000 0.992 211 V HN 0.963 nan 8.190 nan 0.000 0.426 212 E N 4.887 125.163 120.200 0.126 0.000 2.449 212 E HA 0.684 5.033 4.350 -0.000 0.000 0.278 212 E C -3.068 173.573 176.600 0.068 0.000 0.992 212 E CA -2.151 54.311 56.400 0.103 0.000 0.807 212 E CB 1.723 31.488 29.700 0.108 0.000 1.350 212 E HN 0.354 nan 8.360 nan 0.000 0.462 213 P HA 0.128 nan 4.420 nan 0.000 0.282 213 P C -0.904 176.419 177.300 0.038 0.000 1.286 213 P CA -0.382 62.741 63.100 0.037 0.000 0.777 213 P CB 0.407 32.125 31.700 0.029 0.000 1.184 214 K N -0.747 119.670 120.400 0.029 0.000 2.168 214 K HA 0.465 4.785 4.320 -0.000 0.000 0.239 214 K C 0.931 177.545 176.600 0.023 0.000 0.999 214 K CA -0.575 55.728 56.287 0.027 0.000 0.900 214 K CB 0.879 33.392 32.500 0.021 0.000 1.111 214 K HN 0.171 nan 8.250 nan 0.000 0.452 215 S N -0.109 115.603 115.700 0.021 0.000 2.510 215 S HA 0.015 4.485 4.470 -0.000 0.000 0.230 215 S C 0.327 174.935 174.600 0.014 0.000 1.066 215 S CA 0.360 58.571 58.200 0.018 0.000 0.941 215 S CB -0.556 62.654 63.200 0.018 0.000 0.829 215 S HN 0.930 nan 8.310 nan 0.000 0.530 216 C N 0.000 119.308 119.300 0.013 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.024 59.018 0.009 0.000 1.963 216 C CB 0.000 27.745 27.740 0.008 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568