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 1de7_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.143 176.117 0.043 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.011 38.000 0.019 0.000 1.214 17 V N 5.864 125.811 119.914 0.055 0.000 2.509 17 V HA 0.434 5.149 4.120 0.992 0.000 0.284 17 V C 0.903 177.028 176.094 0.051 0.000 1.047 17 V CA -0.352 61.977 62.300 0.048 0.000 0.952 17 V CB 1.207 33.060 31.823 0.051 0.000 0.988 17 V HN 0.843 nan 8.190 nan 0.000 0.469 18 E N 1.243 121.465 120.200 0.036 0.000 2.722 18 E HA -0.190 4.755 4.350 0.992 0.000 0.265 18 E C 0.660 177.279 176.600 0.033 0.000 1.081 18 E CA 1.063 57.481 56.400 0.031 0.000 0.781 18 E CB -1.334 28.385 29.700 0.033 0.000 1.372 18 E HN 1.016 nan 8.360 nan 0.000 0.423 19 G N 0.019 108.835 108.800 0.026 0.000 2.510 19 G HA2 0.598 5.153 3.960 0.992 0.000 0.280 19 G HA3 0.598 5.153 3.960 0.992 0.000 0.280 19 G C 0.127 175.026 174.900 -0.001 0.000 1.386 19 G CA 0.363 45.472 45.100 0.014 0.000 1.047 19 G HN 0.334 nan 8.290 nan 0.000 0.527 20 S N -1.398 114.293 115.700 -0.015 0.000 2.661 20 S HA 0.505 5.570 4.470 0.992 0.000 0.285 20 S C -1.503 173.074 174.600 -0.040 0.000 1.138 20 S CA -0.889 57.300 58.200 -0.018 0.000 0.855 20 S CB 2.044 65.239 63.200 -0.008 0.000 1.136 20 S HN 0.351 nan 8.310 nan 0.000 0.484 21 D N 1.735 122.117 120.400 -0.030 0.000 2.390 21 D HA 0.520 5.755 4.640 0.992 0.000 0.249 21 D C 0.474 176.761 176.300 -0.022 0.000 1.144 21 D CA 0.325 54.300 54.000 -0.041 0.000 0.880 21 D CB 1.012 41.808 40.800 -0.008 0.000 1.182 21 D HN 0.846 nan 8.370 nan 0.000 0.451 22 A N 3.083 125.873 122.820 -0.051 0.000 2.445 22 A HA 0.156 5.071 4.320 0.992 0.000 0.242 22 A C 0.546 178.202 177.584 0.119 0.000 1.075 22 A CA -0.261 51.765 52.037 -0.018 0.000 0.777 22 A CB 0.239 19.187 19.000 -0.087 0.000 1.013 22 A HN 0.545 nan 8.150 nan 0.000 0.493 23 E N 0.491 120.703 120.200 0.019 0.000 2.371 23 E HA 0.313 5.258 4.350 0.992 0.000 0.257 23 E C -0.498 176.027 176.600 -0.126 0.000 1.134 23 E CA -0.278 56.101 56.400 -0.034 0.000 0.919 23 E CB 0.748 30.410 29.700 -0.064 0.000 1.025 23 E HN 0.571 nan 8.360 nan 0.000 0.438 24 I N 1.622 122.030 120.570 -0.271 0.000 2.618 24 I HA 0.020 4.785 4.170 0.992 0.000 0.284 24 I C 1.356 177.383 176.117 -0.149 0.000 1.146 24 I CA 0.758 61.888 61.300 -0.282 0.000 1.425 24 I CB 0.212 38.055 38.000 -0.262 0.000 1.383 24 I HN 0.887 nan 8.210 nan 0.000 0.562 25 G N 5.016 113.754 108.800 -0.103 0.000 2.168 25 G HA2 -0.340 4.215 3.960 0.992 0.000 0.263 25 G HA3 -0.340 4.215 3.960 0.992 0.000 0.263 25 G C 0.909 175.626 174.900 -0.304 0.000 0.977 25 G CA 0.608 45.588 45.100 -0.199 0.000 0.659 25 G HN 0.682 nan 8.290 nan 0.000 0.533 26 M N 0.045 119.476 119.600 -0.282 0.000 2.175 26 M HA 0.150 5.225 4.480 0.992 0.000 0.264 26 M C 1.477 177.427 176.300 -0.584 0.000 1.063 26 M CA 1.974 57.066 55.300 -0.347 0.000 1.119 26 M CB 0.190 32.652 32.600 -0.230 0.000 1.377 26 M HN 0.370 nan 8.290 nan 0.000 0.415 27 S N 0.629 115.966 115.700 -0.606 0.000 2.060 27 S HA 0.339 5.404 4.470 0.992 0.000 0.156 27 S C -1.945 172.063 174.600 -0.986 0.000 1.690 27 S CA -1.443 56.181 58.200 -0.960 0.000 1.238 27 S CB 0.601 63.497 63.200 -0.507 0.000 1.150 27 S HN 0.218 nan 8.310 nan 0.000 0.437 28 P HA 0.063 nan 4.420 nan 0.000 0.237 28 P C 0.613 177.768 177.300 -0.242 0.000 1.178 28 P CA 0.244 63.050 63.100 -0.491 0.000 0.766 28 P CB -0.309 31.171 31.700 -0.367 0.000 0.876 29 W N -0.948 120.350 121.300 -0.003 0.000 3.256 29 W HA 0.395 5.056 4.660 0.003 0.000 0.269 29 W C 0.621 177.179 176.519 0.065 0.000 1.310 29 W CA -0.620 56.735 57.345 0.017 0.000 1.673 29 W CB -1.420 28.036 29.460 -0.008 0.000 1.115 29 W HN -0.148 nan 8.180 nan 0.000 0.686 30 Q N 1.928 121.774 119.800 0.076 0.000 2.289 30 Q HA 0.301 5.236 4.340 0.992 0.000 0.273 30 Q C -0.748 175.393 176.000 0.236 0.000 1.029 30 Q CA 0.279 56.183 55.803 0.170 0.000 0.896 30 Q CB 0.902 29.694 28.738 0.090 0.000 1.182 30 Q HN 0.096 nan 8.270 nan 0.000 0.385 31 V N 5.445 125.514 119.914 0.259 0.000 2.656 31 V HA 0.466 5.181 4.120 0.992 0.000 0.307 31 V C -0.409 175.827 176.094 0.238 0.000 1.051 31 V CA -0.761 61.681 62.300 0.236 0.000 0.893 31 V CB 2.021 33.967 31.823 0.204 0.000 0.999 31 V HN 0.845 nan 8.190 nan 0.000 0.426 32 M N 4.841 124.562 119.600 0.202 0.000 2.180 32 M HA 0.502 5.577 4.480 0.992 0.000 0.350 32 M C -1.039 175.317 176.300 0.094 0.000 1.125 32 M CA -0.644 54.714 55.300 0.097 0.000 1.031 32 M CB 1.658 34.290 32.600 0.054 0.000 1.623 32 M HN 0.448 nan 8.290 nan 0.000 0.451 33 L N 4.532 125.736 121.223 -0.032 0.000 2.265 33 L HA 0.591 5.526 4.340 0.992 0.000 0.289 33 L C -1.714 175.081 176.870 -0.125 0.000 1.033 33 L CA 0.235 55.080 54.840 0.007 0.000 0.814 33 L CB 0.206 42.270 42.059 0.009 0.000 1.203 33 L HN 0.447 nan 8.230 nan 0.000 0.423 34 F N 4.252 124.201 119.950 -0.002 0.000 2.480 34 F HA 0.592 5.710 4.527 0.985 0.000 0.329 34 F C 0.736 176.530 175.800 -0.010 0.000 1.091 34 F CA -0.501 57.490 58.000 -0.015 0.000 0.972 34 F CB 1.510 40.492 39.000 -0.029 0.000 1.150 34 F HN 0.491 nan 8.300 nan 0.000 0.467 35 R N 0.256 120.867 120.500 0.184 0.000 2.611 35 R HA 0.308 5.243 4.340 0.992 0.000 0.243 35 R C 0.062 176.434 176.300 0.119 0.000 1.260 35 R CA -0.507 55.661 56.100 0.114 0.000 1.095 35 R CB 0.646 30.988 30.300 0.071 0.000 1.259 35 R HN 0.612 nan 8.270 nan 0.000 0.575 36 S N 1.218 116.928 115.700 0.017 0.000 2.571 36 S HA 0.111 5.176 4.470 0.992 0.000 0.297 36 S C -2.066 172.542 174.600 0.013 0.000 1.234 36 S CA -1.266 56.939 58.200 0.009 0.000 1.120 36 S CB 0.043 63.241 63.200 -0.002 0.000 0.923 36 S HN 0.265 nan 8.310 nan 0.000 0.504 37 P HA 0.182 nan 4.420 nan 0.000 0.271 37 P C -0.692 176.631 177.300 0.038 0.000 1.216 37 P CA -0.390 62.721 63.100 0.019 0.000 0.776 37 P CB 0.376 32.086 31.700 0.017 0.000 0.881 38 Q N 2.196 122.019 119.800 0.038 0.000 2.244 38 Q HA 0.042 4.977 4.340 0.992 0.000 0.278 38 Q C -0.401 175.674 176.000 0.125 0.000 1.093 38 Q CA 0.933 56.780 55.803 0.074 0.000 0.916 38 Q CB 0.009 28.761 28.738 0.022 0.000 1.159 38 Q HN 0.363 nan 8.270 nan 0.000 0.384 39 E N 3.890 124.207 120.200 0.195 0.000 2.304 39 E HA 0.230 5.175 4.350 0.992 0.000 0.277 39 E C -1.668 174.971 176.600 0.064 0.000 0.898 39 E CA -1.016 55.460 56.400 0.128 0.000 0.764 39 E CB 0.930 30.663 29.700 0.055 0.000 1.216 39 E HN 0.599 nan 8.360 nan 0.000 0.419 40 L N 6.230 127.354 121.223 -0.165 0.000 2.485 40 L HA 0.153 5.089 4.340 0.992 0.000 0.279 40 L C 0.124 176.814 176.870 -0.300 0.000 1.124 40 L CA 0.625 55.081 54.840 -0.639 0.000 0.888 40 L CB 0.142 41.821 42.059 -0.634 0.000 1.217 40 L HN 0.808 nan 8.230 nan 0.000 0.464 41 L N 3.742 124.808 121.223 -0.261 0.000 2.127 41 L HA 0.117 5.052 4.340 0.992 0.000 0.203 41 L C 0.545 177.366 176.870 -0.081 0.000 1.080 41 L CA 0.409 55.182 54.840 -0.112 0.000 0.768 41 L CB -0.058 41.962 42.059 -0.065 0.000 0.924 41 L HN 0.607 nan 8.230 nan 0.000 0.444 42 c N -2.054 116.485 118.600 -0.102 0.000 3.306 42 c HA 0.571 5.736 4.570 0.992 0.000 0.335 42 c C 0.474 174.563 174.090 -0.001 0.000 1.382 42 c CA -1.142 55.168 56.329 -0.033 0.000 1.254 42 c CB 0.972 43.456 42.510 -0.043 0.000 1.555 42 c HN 0.432 nan 8.230 nan 0.000 0.463 43 G N 0.190 109.032 108.800 0.070 0.000 2.557 43 G HA2 0.849 5.404 3.960 0.992 0.000 0.292 43 G HA3 0.849 5.404 3.960 0.992 0.000 0.292 43 G C -0.501 174.471 174.900 0.119 0.000 1.237 43 G CA 0.478 45.657 45.100 0.131 0.000 0.978 43 G HN 1.680 nan 8.290 nan 0.000 0.498 44 A N -1.257 121.660 122.820 0.162 0.000 2.511 44 A HA 0.829 5.744 4.320 0.992 0.000 0.293 44 A C -0.478 177.230 177.584 0.206 0.000 1.098 44 A CA 0.184 52.321 52.037 0.166 0.000 0.643 44 A CB 0.918 20.009 19.000 0.151 0.000 1.302 44 A HN 2.105 nan 8.150 nan 0.000 0.446 45 S N -0.734 115.092 115.700 0.211 0.000 2.546 45 S HA 0.670 5.735 4.470 0.992 0.000 0.274 45 S C -1.303 173.435 174.600 0.229 0.000 1.121 45 S CA -0.563 57.782 58.200 0.243 0.000 0.887 45 S CB 1.399 64.738 63.200 0.232 0.000 1.094 45 S HN 1.768 nan 8.310 nan 0.000 0.474 46 L N 3.195 124.569 121.223 0.252 0.000 2.281 46 L HA 0.544 5.479 4.340 0.992 0.000 0.285 46 L C 0.631 177.611 176.870 0.184 0.000 1.074 46 L CA -0.334 54.643 54.840 0.229 0.000 0.817 46 L CB 0.487 42.688 42.059 0.236 0.000 1.168 46 L HN 0.874 nan 8.230 nan 0.000 0.434 47 I N 0.740 121.422 120.570 0.186 0.000 4.035 47 I HA 0.356 5.121 4.170 0.992 0.000 0.321 47 I C 0.473 176.679 176.117 0.148 0.000 1.289 47 I CA 0.310 61.687 61.300 0.129 0.000 1.236 47 I CB 0.133 38.200 38.000 0.112 0.000 1.076 47 I HN 0.600 nan 8.210 nan 0.000 0.418 48 S N 0.640 116.490 115.700 0.251 0.000 2.929 48 S HA 0.237 5.302 4.470 0.992 0.000 0.311 48 S C 0.193 175.056 174.600 0.438 0.000 1.213 48 S CA 0.090 58.480 58.200 0.317 0.000 0.908 48 S CB 0.849 64.239 63.200 0.317 0.000 1.287 48 S HN 0.273 nan 8.310 nan 0.000 0.594 49 D N 0.332 120.962 120.400 0.383 0.000 2.312 49 D HA -0.077 5.158 4.640 0.992 0.000 0.211 49 D C 1.178 177.519 176.300 0.068 0.000 0.964 49 D CA 0.832 54.906 54.000 0.123 0.000 0.877 49 D CB -0.314 40.324 40.800 -0.269 0.000 0.924 49 D HN 0.740 nan 8.370 nan 0.000 0.515 50 R N -2.144 118.403 120.500 0.079 0.000 2.566 50 R HA 0.292 5.227 4.340 0.992 0.000 0.388 50 R C -0.904 175.257 176.300 -0.232 0.000 0.989 50 R CA -0.729 55.315 56.100 -0.093 0.000 1.164 50 R CB -0.524 29.665 30.300 -0.186 0.000 1.459 50 R HN -0.035 nan 8.270 nan 0.000 0.553 51 W N 1.082 122.433 121.300 0.085 0.000 2.683 51 W HA 0.558 5.799 4.660 0.970 0.000 0.329 51 W C -0.838 175.739 176.519 0.097 0.000 1.037 51 W CA -0.752 56.638 57.345 0.074 0.000 1.232 51 W CB 2.300 31.781 29.460 0.035 0.000 1.390 51 W HN -0.279 nan 8.180 nan 0.000 0.465 52 V N 4.845 124.966 119.914 0.345 0.000 2.604 52 V HA 0.464 5.179 4.120 0.992 0.000 0.305 52 V C -0.960 175.300 176.094 0.278 0.000 1.043 52 V CA -1.050 61.408 62.300 0.263 0.000 0.888 52 V CB 1.763 33.701 31.823 0.191 0.000 0.995 52 V HN 0.308 nan 8.190 nan 0.000 0.429 53 L N 3.793 125.159 121.223 0.238 0.000 2.317 53 L HA 0.878 5.813 4.340 0.992 0.000 0.281 53 L C -0.006 176.980 176.870 0.193 0.000 1.024 53 L CA 0.812 55.790 54.840 0.230 0.000 0.810 53 L CB 1.925 44.111 42.059 0.211 0.000 1.240 53 L HN 0.866 nan 8.230 nan 0.000 0.427 54 T N 2.521 117.180 114.554 0.174 0.000 2.754 54 T HA 0.794 5.739 4.350 0.992 0.000 0.296 54 T C -1.284 173.458 174.700 0.070 0.000 1.205 54 T CA -0.085 62.082 62.100 0.112 0.000 1.009 54 T CB 1.249 70.165 68.868 0.080 0.000 1.368 54 T HN 0.822 nan 8.240 nan 0.000 0.509 55 A N 0.871 123.682 122.820 -0.014 0.000 2.401 55 A HA 0.657 5.572 4.320 0.992 0.000 0.259 55 A C 1.558 179.035 177.584 -0.179 0.000 1.103 55 A CA 0.331 52.318 52.037 -0.084 0.000 0.789 55 A CB -0.005 18.885 19.000 -0.184 0.000 1.035 55 A HN 1.196 nan 8.150 nan 0.000 0.491 56 A N 1.662 124.341 122.820 -0.234 0.000 1.978 56 A HA -0.189 4.726 4.320 0.992 0.000 0.220 56 A C 1.796 179.181 177.584 -0.331 0.000 1.170 56 A CA 1.832 53.622 52.037 -0.412 0.000 0.636 56 A CB -1.004 17.398 19.000 -0.995 0.000 0.810 56 A HN 1.106 nan 8.150 nan 0.000 0.448 57 H N -1.808 117.173 119.070 -0.148 0.000 2.545 57 H HA -0.067 5.086 4.556 0.995 0.000 0.282 57 H C 1.778 177.132 175.328 0.044 0.000 1.020 57 H CA 1.282 57.377 56.048 0.079 0.000 1.243 57 H CB -0.773 29.110 29.762 0.201 0.000 1.377 57 H HN 0.439 nan 8.280 nan 0.000 0.581 58 c N 1.227 119.647 118.600 -0.300 0.000 2.432 58 c HA 0.151 5.316 4.570 0.992 0.000 0.280 58 c C 1.571 175.631 174.090 -0.050 0.000 1.353 58 c CA -0.064 56.165 56.329 -0.166 0.000 1.766 58 c CB -0.692 41.704 42.510 -0.190 0.000 1.924 58 c HN 0.351 nan 8.230 nan 0.000 0.509 59 L N -0.278 120.918 121.223 -0.045 0.000 2.358 59 L HA 0.407 5.342 4.340 0.992 0.000 0.268 59 L C 0.464 177.333 176.870 -0.001 0.000 1.032 59 L CA 0.020 54.850 54.840 -0.016 0.000 0.805 59 L CB 0.956 43.008 42.059 -0.012 0.000 1.253 59 L HN -0.035 nan 8.230 nan 0.000 0.452 60 T N -1.060 113.490 114.554 -0.007 0.000 2.897 60 T HA 0.157 5.102 4.350 0.992 0.000 0.278 60 T C 0.844 175.538 174.700 -0.010 0.000 0.981 60 T CA -0.350 61.743 62.100 -0.012 0.000 0.973 60 T CB 1.231 70.091 68.868 -0.014 0.000 1.092 60 T HN 0.645 nan 8.240 nan 0.000 0.543 61 E N 0.950 121.138 120.200 -0.019 0.000 2.085 61 E HA -0.104 4.841 4.350 0.992 0.000 0.194 61 E C 1.821 178.414 176.600 -0.012 0.000 0.994 61 E CA 1.777 58.166 56.400 -0.019 0.000 0.801 61 E CB -0.209 29.470 29.700 -0.036 0.000 0.743 61 E HN 0.619 nan 8.360 nan 0.000 0.453 62 N N 0.423 119.115 118.700 -0.013 0.000 2.550 62 N HA -0.078 5.257 4.740 0.992 0.000 0.186 62 N C 0.399 175.906 175.510 -0.004 0.000 1.110 62 N CA 0.377 53.421 53.050 -0.010 0.000 0.912 62 N CB 0.197 38.676 38.487 -0.014 0.000 0.968 62 N HN 0.113 nan 8.380 nan 0.000 0.448 63 D N 0.352 120.752 120.400 0.001 0.000 2.347 63 D HA 0.068 5.303 4.640 0.992 0.000 0.215 63 D C 0.266 176.579 176.300 0.021 0.000 0.976 63 D CA 0.716 54.720 54.000 0.008 0.000 0.884 63 D CB 0.519 41.323 40.800 0.008 0.000 0.915 63 D HN 0.249 nan 8.370 nan 0.000 0.526 64 L N 0.178 121.415 121.223 0.024 0.000 2.333 64 L HA 0.518 5.453 4.340 0.992 0.000 0.263 64 L C -0.695 176.203 176.870 0.047 0.000 1.014 64 L CA -1.252 53.616 54.840 0.046 0.000 0.820 64 L CB 2.039 44.123 42.059 0.043 0.000 1.352 64 L HN -0.209 nan 8.230 nan 0.000 0.421 65 L N 0.115 121.388 121.223 0.084 0.000 2.341 65 L HA 0.957 5.892 4.340 0.992 0.000 0.254 65 L C -0.736 176.217 176.870 0.137 0.000 1.040 65 L CA -0.895 53.990 54.840 0.075 0.000 0.837 65 L CB 1.761 43.836 42.059 0.027 0.000 1.425 65 L HN 0.318 nan 8.230 nan 0.000 0.414 66 V N -1.421 118.562 119.914 0.114 0.000 2.628 66 V HA 0.743 5.458 4.120 0.992 0.000 0.306 66 V C -0.323 175.856 176.094 0.142 0.000 1.045 66 V CA -0.714 61.683 62.300 0.161 0.000 0.905 66 V CB 1.541 33.442 31.823 0.130 0.000 0.997 66 V HN 0.857 nan 8.190 nan 0.000 0.436 67 R N 3.523 124.145 120.500 0.203 0.000 2.393 67 R HA 0.797 5.732 4.340 0.992 0.000 0.310 67 R C -1.170 175.219 176.300 0.147 0.000 0.968 67 R CA -0.556 55.624 56.100 0.133 0.000 0.867 67 R CB 1.996 32.360 30.300 0.106 0.000 1.124 67 R HN 0.784 nan 8.270 nan 0.000 0.450 68 I N 0.312 120.954 120.570 0.120 0.000 2.608 68 I HA 0.385 5.150 4.170 0.992 0.000 0.295 68 I C 0.850 177.042 176.117 0.124 0.000 1.049 68 I CA -0.443 60.943 61.300 0.144 0.000 1.063 68 I CB 2.279 40.368 38.000 0.149 0.000 1.248 68 I HN 0.882 nan 8.210 nan 0.000 0.424 69 G N 3.387 112.276 108.800 0.148 0.000 2.141 69 G HA2 -0.208 4.347 3.960 0.992 0.000 0.231 69 G HA3 -0.208 4.347 3.960 0.992 0.000 0.231 69 G C 0.073 175.041 174.900 0.113 0.000 0.984 69 G CA -0.451 44.729 45.100 0.134 0.000 0.660 69 G HN 0.550 nan 8.290 nan 0.000 0.525 70 K N -0.294 120.213 120.400 0.179 0.000 2.218 70 K HA 0.425 5.340 4.320 0.992 0.000 0.276 70 K C 0.949 177.806 176.600 0.428 0.000 1.022 70 K CA -0.499 55.917 56.287 0.214 0.000 0.946 70 K CB 1.027 33.589 32.500 0.103 0.000 1.000 70 K HN 0.385 nan 8.250 nan 0.000 0.468 71 H N 0.350 119.559 119.070 0.231 0.000 2.430 71 H HA 0.111 5.259 4.556 0.986 0.000 0.297 71 H C -0.219 175.330 175.328 0.368 0.000 1.016 71 H CA 0.271 56.460 56.048 0.234 0.000 1.294 71 H CB 1.074 30.887 29.762 0.086 0.000 1.465 71 H HN 0.445 nan 8.280 nan 0.000 0.547 72 S N -0.395 115.428 115.700 0.205 0.000 2.536 72 S HA 0.370 5.435 4.470 0.992 0.000 0.287 72 S C 0.319 174.966 174.600 0.079 0.000 1.101 72 S CA -0.771 57.504 58.200 0.125 0.000 0.950 72 S CB 1.790 65.014 63.200 0.040 0.000 1.056 72 S HN 0.440 nan 8.310 nan 0.000 0.481 73 R N 1.073 121.602 120.500 0.049 0.000 2.310 73 R HA 0.047 4.982 4.340 0.992 0.000 0.202 73 R C 1.864 178.167 176.300 0.005 0.000 0.933 73 R CA 1.026 57.103 56.100 -0.038 0.000 1.054 73 R CB -0.385 29.852 30.300 -0.104 0.000 0.985 73 R HN 0.857 nan 8.270 nan 0.000 0.489 74 T N -0.030 114.541 114.554 0.029 0.000 2.720 74 T HA -0.193 4.752 4.350 0.992 0.000 0.268 74 T C 1.091 175.808 174.700 0.029 0.000 1.037 74 T CA 0.920 63.037 62.100 0.029 0.000 1.144 74 T CB -0.204 68.684 68.868 0.034 0.000 0.864 74 T HN 0.350 nan 8.240 nan 0.000 0.444 75 R N -1.481 119.038 120.500 0.031 0.000 2.781 75 R HA 0.509 5.444 4.340 0.992 0.000 0.269 75 R C -0.566 175.767 176.300 0.055 0.000 1.025 75 R CA -1.103 55.025 56.100 0.046 0.000 0.914 75 R CB 0.581 30.908 30.300 0.045 0.000 1.236 75 R HN 0.075 nan 8.270 nan 0.000 0.465 76 Y N 1.584 121.860 120.300 -0.041 0.000 2.527 76 Y HA 0.223 5.369 4.550 0.994 0.000 0.461 76 Y C -0.062 175.811 175.900 -0.046 0.000 1.330 76 Y CA 0.493 58.561 58.100 -0.053 0.000 2.062 76 Y CB 0.528 38.953 38.460 -0.057 0.000 1.757 76 Y HN 0.728 nan 8.280 nan 0.000 0.696 77 R N 0.432 120.591 120.500 -0.569 0.000 2.633 77 R HA 0.175 5.110 4.340 0.992 0.000 0.255 77 R C -0.825 175.343 176.300 -0.221 0.000 1.106 77 R CA 0.174 56.047 56.100 -0.378 0.000 0.959 77 R CB 0.524 30.803 30.300 -0.034 0.000 1.259 77 R HN 0.912 nan 8.270 nan 0.000 0.453 78 N N 1.671 120.288 118.700 -0.138 0.000 2.863 78 N HA -0.257 5.078 4.740 0.992 0.000 0.245 78 N C 0.335 175.770 175.510 -0.125 0.000 1.001 78 N CA 1.583 54.583 53.050 -0.083 0.000 0.901 78 N CB -0.778 37.684 38.487 -0.043 0.000 1.124 78 N HN 0.541 nan 8.380 nan 0.000 0.582 79 I N -0.096 120.330 120.570 -0.240 0.000 3.534 79 I HA 0.018 4.783 4.170 0.992 0.000 0.251 79 I C 0.896 176.891 176.117 -0.204 0.000 1.136 79 I CA -0.161 60.946 61.300 -0.321 0.000 1.475 79 I CB 0.063 37.704 38.000 -0.599 0.000 1.526 79 I HN 0.152 nan 8.210 nan 0.000 0.454 80 E N 3.190 123.243 120.200 -0.244 0.000 2.390 80 E HA 0.260 5.205 4.350 0.992 0.000 0.261 80 E C -0.853 175.720 176.600 -0.046 0.000 1.076 80 E CA -0.272 56.052 56.400 -0.127 0.000 0.905 80 E CB 0.858 30.467 29.700 -0.152 0.000 0.984 80 E HN 0.010 nan 8.360 nan 0.000 0.427 81 K N 1.781 122.193 120.400 0.020 0.000 2.444 81 K HA 0.591 5.507 4.320 0.992 0.000 0.252 81 K C -0.916 175.714 176.600 0.050 0.000 0.993 81 K CA -0.939 55.374 56.287 0.044 0.000 0.847 81 K CB 2.275 34.807 32.500 0.054 0.000 1.340 81 K HN 0.694 nan 8.250 nan 0.000 0.446 82 I N -0.535 120.059 120.570 0.040 0.000 2.802 82 I HA 0.402 5.167 4.170 0.992 0.000 0.298 82 I C -1.277 174.851 176.117 0.019 0.000 1.176 82 I CA -0.184 61.132 61.300 0.026 0.000 1.025 82 I CB 2.157 40.159 38.000 0.004 0.000 1.243 82 I HN 0.543 nan 8.210 nan 0.000 0.424 83 S N 6.626 122.338 115.700 0.020 0.000 2.541 83 S HA 0.645 5.710 4.470 0.992 0.000 0.271 83 S C -0.813 173.790 174.600 0.004 0.000 1.133 83 S CA -0.819 57.384 58.200 0.006 0.000 0.876 83 S CB 1.353 64.556 63.200 0.006 0.000 1.105 83 S HN 0.505 nan 8.310 nan 0.000 0.470 84 M N 3.062 122.656 119.600 -0.011 0.000 2.227 84 M HA 0.435 5.510 4.480 0.992 0.000 0.316 84 M C -0.515 175.773 176.300 -0.021 0.000 1.144 84 M CA -0.210 55.083 55.300 -0.013 0.000 1.121 84 M CB 0.063 32.650 32.600 -0.022 0.000 1.440 84 M HN 0.544 nan 8.290 nan 0.000 0.473 85 L N 0.894 122.105 121.223 -0.020 0.000 2.295 85 L HA 0.285 5.220 4.340 0.992 0.000 0.285 85 L C 1.359 178.199 176.870 -0.051 0.000 1.035 85 L CA -0.254 54.566 54.840 -0.034 0.000 0.806 85 L CB 1.114 43.164 42.059 -0.014 0.000 1.214 85 L HN 0.793 nan 8.230 nan 0.000 0.426 86 E N 2.181 122.334 120.200 -0.078 0.000 2.051 86 E HA -0.062 4.883 4.350 0.992 0.000 0.189 86 E C 0.080 176.631 176.600 -0.083 0.000 0.979 86 E CA 0.931 57.283 56.400 -0.080 0.000 0.803 86 E CB 0.593 30.231 29.700 -0.103 0.000 0.761 86 E HN 0.440 nan 8.360 nan 0.000 0.451 87 K N -0.088 120.253 120.400 -0.099 0.000 2.557 87 K HA 0.396 5.311 4.320 0.992 0.000 0.261 87 K C -1.805 174.709 176.600 -0.143 0.000 0.932 87 K CA -0.324 55.866 56.287 -0.161 0.000 0.829 87 K CB 1.422 33.810 32.500 -0.187 0.000 1.358 87 K HN -0.028 nan 8.250 nan 0.000 0.430 88 I N 4.233 124.675 120.570 -0.213 0.000 2.377 88 I HA 0.393 5.158 4.170 0.992 0.000 0.293 88 I C -0.994 174.987 176.117 -0.227 0.000 0.987 88 I CA -0.914 60.339 61.300 -0.079 0.000 1.185 88 I CB 1.147 39.133 38.000 -0.022 0.000 1.341 88 I HN 0.554 nan 8.210 nan 0.000 0.455 89 Y N 6.372 126.806 120.300 0.223 0.000 2.332 89 Y HA 0.520 5.664 4.550 0.989 0.000 0.326 89 Y C -0.133 176.007 175.900 0.400 0.000 0.978 89 Y CA -0.532 57.746 58.100 0.297 0.000 1.205 89 Y CB 1.233 39.870 38.460 0.296 0.000 1.131 89 Y HN 0.319 nan 8.280 nan 0.000 0.462 90 I N 3.239 124.045 120.570 0.394 0.000 2.437 90 I HA 0.166 4.931 4.170 0.992 0.000 0.298 90 I C 0.362 176.574 176.117 0.158 0.000 0.984 90 I CA -0.955 60.481 61.300 0.227 0.000 1.214 90 I CB 0.914 38.985 38.000 0.118 0.000 1.365 90 I HN 0.603 nan 8.210 nan 0.000 0.469 91 H N 7.930 126.841 119.070 -0.266 0.000 3.125 91 H HA 0.003 5.153 4.556 0.989 0.000 0.310 91 H C -1.825 173.434 175.328 -0.116 0.000 0.980 91 H CA -0.876 54.818 56.048 -0.590 0.000 1.422 91 H CB 1.180 30.474 29.762 -0.781 0.000 1.432 91 H HN 0.344 nan 8.280 nan 0.000 0.577 92 P HA -0.151 nan 4.420 nan 0.000 0.217 92 P C 0.771 178.171 177.300 0.168 0.000 1.151 92 P CA 1.430 64.556 63.100 0.043 0.000 0.849 92 P CB 0.362 32.059 31.700 -0.006 0.000 0.787 93 R N -2.098 118.611 120.500 0.348 0.000 2.552 93 R HA 0.163 5.098 4.340 0.992 0.000 0.314 93 R C 0.050 176.440 176.300 0.150 0.000 1.041 93 R CA -0.728 55.499 56.100 0.212 0.000 1.076 93 R CB -1.170 29.219 30.300 0.147 0.000 1.290 93 R HN 0.280 nan 8.270 nan 0.000 0.563 94 Y N 2.220 122.570 120.300 0.084 0.000 2.721 94 Y HA -0.021 5.128 4.550 0.997 0.000 0.329 94 Y C 0.111 176.026 175.900 0.026 0.000 1.211 94 Y CA -0.310 57.816 58.100 0.042 0.000 1.512 94 Y CB 0.251 38.782 38.460 0.118 0.000 1.249 94 Y HN -0.082 nan 8.280 nan 0.000 0.549 95 N N 8.309 126.813 118.700 -0.326 0.000 2.976 95 N HA 0.052 5.387 4.740 0.992 0.000 0.255 95 N C -0.036 175.066 175.510 -0.680 0.000 1.312 95 N CA -0.691 52.045 53.050 -0.524 0.000 0.897 95 N CB -0.204 38.096 38.487 -0.313 0.000 1.184 95 N HN 0.835 nan 8.380 nan 0.000 0.497 96 W N 2.537 123.308 121.300 -0.883 0.000 3.304 96 W HA 0.043 5.297 4.660 0.990 0.000 0.273 96 W C 0.892 177.214 176.519 -0.329 0.000 1.340 96 W CA -0.309 56.651 57.345 -0.641 0.000 1.496 96 W CB -0.895 28.217 29.460 -0.580 0.000 1.043 96 W HN 0.548 nan 8.180 nan 0.000 0.741 97 E N 2.979 122.920 120.200 -0.432 0.000 2.535 97 E HA -0.397 4.549 4.350 0.992 0.000 0.249 97 E C 1.172 177.586 176.600 -0.310 0.000 1.106 97 E CA 3.248 59.459 56.400 -0.316 0.000 1.212 97 E CB -0.315 29.220 29.700 -0.276 0.000 1.058 97 E HN 0.500 nan 8.360 nan 0.000 0.469 98 N N -1.908 116.602 118.700 -0.317 0.000 1.986 98 N HA 0.059 5.395 4.740 0.992 0.000 0.227 98 N C 0.229 175.536 175.510 -0.337 0.000 1.387 98 N CA 0.538 53.376 53.050 -0.352 0.000 0.810 98 N CB -0.096 38.251 38.487 -0.233 0.000 1.140 98 N HN 0.286 nan 8.380 nan 0.000 0.504 99 L N 0.211 121.295 121.223 -0.232 0.000 3.898 99 L HA -0.221 4.714 4.340 0.992 0.000 0.407 99 L C -0.662 176.281 176.870 0.122 0.000 1.207 99 L CA 0.651 55.477 54.840 -0.024 0.000 0.931 99 L CB -1.726 40.309 42.059 -0.041 0.000 2.014 99 L HN 0.238 nan 8.230 nan 0.000 0.858 100 D N 1.428 121.844 120.400 0.025 0.000 2.424 100 D HA 0.237 5.472 4.640 0.992 0.000 0.244 100 D C 0.867 177.217 176.300 0.084 0.000 1.134 100 D CA 0.375 54.404 54.000 0.048 0.000 0.881 100 D CB 0.445 41.224 40.800 -0.036 0.000 1.191 100 D HN 0.202 nan 8.370 nan 0.000 0.445 101 R N 1.785 122.303 120.500 0.030 0.000 3.336 101 R HA -0.206 4.729 4.340 0.992 0.000 0.260 101 R C -0.776 175.566 176.300 0.069 0.000 1.032 101 R CA 0.447 56.495 56.100 -0.086 0.000 0.693 101 R CB -1.674 28.366 30.300 -0.435 0.000 1.134 101 R HN 0.436 nan 8.270 nan 0.000 0.433 102 D N 1.408 121.900 120.400 0.154 0.000 2.551 102 D HA 0.318 5.553 4.640 0.992 0.000 0.223 102 D C -0.256 176.052 176.300 0.015 0.000 1.144 102 D CA 0.145 54.216 54.000 0.119 0.000 1.025 102 D CB 0.115 41.094 40.800 0.299 0.000 1.085 102 D HN 0.396 nan 8.370 nan 0.000 0.506 103 I N 1.041 121.556 120.570 -0.092 0.000 2.692 103 I HA 0.631 5.396 4.170 0.992 0.000 0.293 103 I C -1.749 174.361 176.117 -0.011 0.000 1.200 103 I CA -0.582 60.716 61.300 -0.003 0.000 1.036 103 I CB 1.677 39.711 38.000 0.057 0.000 1.258 103 I HN 0.241 nan 8.210 nan 0.000 0.421 104 A N 7.252 130.168 122.820 0.161 0.000 2.539 104 A HA 0.812 5.727 4.320 0.992 0.000 0.296 104 A C -1.944 175.904 177.584 0.440 0.000 1.073 104 A CA -0.562 51.671 52.037 0.326 0.000 0.700 104 A CB 1.766 20.864 19.000 0.165 0.000 1.296 104 A HN 0.649 nan 8.150 nan 0.000 0.405 105 L N 1.353 122.917 121.223 0.567 0.000 2.325 105 L HA 0.636 5.571 4.340 0.992 0.000 0.278 105 L C -0.382 176.794 176.870 0.510 0.000 1.023 105 L CA -0.233 54.896 54.840 0.482 0.000 0.811 105 L CB 1.719 43.976 42.059 0.330 0.000 1.249 105 L HN 0.729 nan 8.230 nan 0.000 0.431 106 M N 3.440 123.290 119.600 0.417 0.000 2.142 106 M HA 0.327 5.402 4.480 0.992 0.000 0.299 106 M C -0.828 175.497 176.300 0.042 0.000 0.960 106 M CA -0.817 54.625 55.300 0.236 0.000 0.920 106 M CB 1.968 34.656 32.600 0.146 0.000 1.541 106 M HN 0.206 nan 8.290 nan 0.000 0.429 107 K N 4.111 124.396 120.400 -0.192 0.000 2.297 107 K HA 0.468 5.383 4.320 0.992 0.000 0.286 107 K C -1.143 175.260 176.600 -0.329 0.000 1.053 107 K CA -0.077 55.811 56.287 -0.665 0.000 0.940 107 K CB 0.484 32.537 32.500 -0.745 0.000 1.019 107 K HN 0.693 nan 8.250 nan 0.000 0.475 108 L N 5.724 126.758 121.223 -0.314 0.000 2.380 108 L HA 0.159 5.095 4.340 0.992 0.000 0.273 108 L C 1.485 178.265 176.870 -0.150 0.000 1.138 108 L CA -0.280 54.463 54.840 -0.161 0.000 0.832 108 L CB 0.806 42.801 42.059 -0.106 0.000 1.124 108 L HN 0.771 nan 8.230 nan 0.000 0.454 109 K N 1.761 122.105 120.400 -0.094 0.000 2.009 109 K HA -0.129 4.787 4.320 0.992 0.000 0.210 109 K C 0.473 177.031 176.600 -0.069 0.000 1.049 109 K CA 1.607 57.849 56.287 -0.075 0.000 0.929 109 K CB 0.064 32.533 32.500 -0.051 0.000 0.714 109 K HN 0.360 nan 8.250 nan 0.000 0.440 110 K N 1.139 121.504 120.400 -0.059 0.000 2.358 110 K HA 0.205 5.120 4.320 0.992 0.000 0.260 110 K C -2.679 173.887 176.600 -0.057 0.000 0.956 110 K CA -2.485 53.770 56.287 -0.053 0.000 0.834 110 K CB 1.736 34.213 32.500 -0.038 0.000 1.102 110 K HN -0.151 nan 8.250 nan 0.000 0.431 111 P HA -0.124 nan 4.420 nan 0.000 0.261 111 P C -0.288 176.962 177.300 -0.084 0.000 1.183 111 P CA -0.126 62.925 63.100 -0.082 0.000 0.761 111 P CB 0.743 32.384 31.700 -0.098 0.000 0.785 112 V N 3.642 123.515 119.914 -0.067 0.000 2.614 112 V HA 0.352 5.067 4.120 0.992 0.000 0.291 112 V C 0.384 176.377 176.094 -0.168 0.000 1.049 112 V CA -0.394 61.879 62.300 -0.045 0.000 1.038 112 V CB 0.745 32.607 31.823 0.064 0.000 0.980 112 V HN 0.747 nan 8.190 nan 0.000 0.481 113 A N 6.974 129.733 122.820 -0.101 0.000 2.409 113 A HA 0.572 5.487 4.320 0.992 0.000 0.262 113 A C -0.358 177.219 177.584 -0.012 0.000 1.113 113 A CA -0.339 51.615 52.037 -0.140 0.000 0.790 113 A CB -0.132 18.845 19.000 -0.040 0.000 1.046 113 A HN 0.669 nan 8.150 nan 0.000 0.496 114 F N 1.919 121.901 119.950 0.054 0.000 2.459 114 F HA 0.422 5.576 4.527 1.046 0.000 0.346 114 F C 1.329 177.182 175.800 0.088 0.000 1.128 114 F CA 0.113 58.158 58.000 0.075 0.000 1.268 114 F CB 0.724 39.769 39.000 0.074 0.000 1.161 114 F HN 0.731 nan 8.300 nan 0.000 0.583 115 S N 0.011 115.899 115.700 0.313 0.000 2.880 115 S HA 0.370 5.435 4.470 0.992 0.000 0.308 115 S C 0.208 174.846 174.600 0.063 0.000 1.195 115 S CA -0.780 57.527 58.200 0.179 0.000 0.866 115 S CB 1.235 64.559 63.200 0.208 0.000 1.254 115 S HN 0.351 nan 8.310 nan 0.000 0.571 116 D N 0.055 120.376 120.400 -0.132 0.000 2.265 116 D HA -0.007 5.228 4.640 0.992 0.000 0.208 116 D C 0.839 176.828 176.300 -0.518 0.000 0.977 116 D CA 1.582 55.334 54.000 -0.415 0.000 0.871 116 D CB -0.324 40.060 40.800 -0.693 0.000 0.925 116 D HN 0.593 nan 8.370 nan 0.000 0.485 117 Y N -0.639 119.653 120.300 -0.013 0.000 2.481 117 Y HA 0.347 5.486 4.550 0.981 0.000 0.258 117 Y C 0.774 176.667 175.900 -0.012 0.000 1.103 117 Y CA -0.124 57.954 58.100 -0.036 0.000 1.287 117 Y CB 0.828 39.277 38.460 -0.018 0.000 1.108 117 Y HN -0.181 nan 8.280 nan 0.000 0.529 118 I N 0.303 120.973 120.570 0.167 0.000 2.468 118 I HA 0.334 5.099 4.170 0.992 0.000 0.284 118 I C -1.346 174.867 176.117 0.161 0.000 1.038 118 I CA -0.537 60.876 61.300 0.188 0.000 1.083 118 I CB 1.576 39.738 38.000 0.269 0.000 1.223 118 I HN 0.004 nan 8.210 nan 0.000 0.443 119 H N 7.114 126.135 119.070 -0.083 0.000 3.087 119 H HA 0.387 5.531 4.556 0.980 0.000 0.348 119 H C -2.899 172.347 175.328 -0.138 0.000 1.092 119 H CA -1.031 54.830 56.048 -0.311 0.000 1.285 119 H CB 3.066 32.728 29.762 -0.166 0.000 1.875 119 H HN 0.221 nan 8.280 nan 0.000 0.512 120 P HA 0.076 nan 4.420 nan 0.000 0.275 120 P C -0.459 176.829 177.300 -0.020 0.000 1.228 120 P CA -0.210 62.755 63.100 -0.226 0.000 0.786 120 P CB 1.704 33.204 31.700 -0.333 0.000 0.927 121 V N 3.422 123.282 119.914 -0.091 0.000 2.863 121 V HA 0.199 4.914 4.120 0.992 0.000 0.307 121 V C -0.012 175.899 176.094 -0.305 0.000 1.061 121 V CA -0.393 61.604 62.300 -0.504 0.000 1.024 121 V CB 1.104 32.343 31.823 -0.972 0.000 1.049 121 V HN 0.704 nan 8.190 nan 0.000 0.471 122 C N 5.782 124.849 119.300 -0.388 0.000 2.539 122 C HA 0.447 5.502 4.460 0.992 0.000 0.392 122 C C 0.302 175.238 174.990 -0.090 0.000 1.269 122 C CA -0.977 57.866 59.018 -0.292 0.000 2.250 122 C CB -0.230 27.127 27.740 -0.639 0.000 2.584 122 C HN 0.710 nan 8.230 nan 0.000 0.589 123 L N 5.164 126.419 121.223 0.054 0.000 2.371 123 L HA 0.321 5.256 4.340 0.992 0.000 0.272 123 L C -1.716 175.363 176.870 0.348 0.000 1.124 123 L CA -1.197 53.748 54.840 0.176 0.000 0.816 123 L CB 0.596 42.733 42.059 0.130 0.000 1.129 123 L HN 0.462 nan 8.230 nan 0.000 0.448 124 P HA 0.068 nan 4.420 nan 0.000 0.271 124 P C -1.363 176.046 177.300 0.181 0.000 1.216 124 P CA -0.429 62.792 63.100 0.202 0.000 0.771 124 P CB 0.817 32.574 31.700 0.096 0.000 0.864 125 D N 2.455 122.834 120.400 -0.034 0.000 2.466 125 D HA 0.180 5.415 4.640 0.992 0.000 0.262 125 D C 1.361 177.474 176.300 -0.311 0.000 1.177 125 D CA -0.733 53.252 54.000 -0.025 0.000 1.035 125 D CB 0.593 41.385 40.800 -0.014 0.000 1.105 125 D HN 0.195 nan 8.370 nan 0.000 0.551 126 R N -0.523 119.853 120.500 -0.206 0.000 2.091 126 R HA -0.179 4.756 4.340 0.992 0.000 0.238 126 R C 2.000 178.093 176.300 -0.345 0.000 1.136 126 R CA 1.759 57.660 56.100 -0.332 0.000 0.959 126 R CB -0.293 29.961 30.300 -0.077 0.000 0.856 126 R HN 0.699 nan 8.270 nan 0.000 0.437 127 E N 0.549 120.600 120.200 -0.248 0.000 2.051 127 E HA -0.088 4.857 4.350 0.992 0.000 0.192 127 E C -0.152 176.267 176.600 -0.303 0.000 0.991 127 E CA 1.016 57.278 56.400 -0.230 0.000 0.799 127 E CB 0.134 29.733 29.700 -0.168 0.000 0.748 127 E HN 0.093 nan 8.360 nan 0.000 0.449 128 T N 1.936 116.246 114.554 -0.406 0.000 2.761 128 T HA 0.138 5.083 4.350 0.992 0.000 0.287 128 T C 0.724 175.178 174.700 -0.409 0.000 0.931 128 T CA 0.586 62.402 62.100 -0.473 0.000 1.164 128 T CB 0.482 68.853 68.868 -0.828 0.000 0.876 128 T HN 0.346 nan 8.240 nan 0.000 0.534 129 L N 0.998 122.136 121.223 -0.142 0.000 2.614 129 L HA -0.132 4.803 4.340 0.992 0.000 0.457 129 L C 0.303 177.081 176.870 -0.153 0.000 0.720 129 L CA 0.175 55.002 54.840 -0.022 0.000 2.903 129 L CB -0.962 41.078 42.059 -0.031 0.000 0.873 129 L HN 0.436 nan 8.230 nan 0.000 0.686 130 L N 2.913 123.976 121.223 -0.268 0.000 2.384 130 L HA 0.302 5.238 4.340 0.992 0.000 0.258 130 L C 0.359 177.010 176.870 -0.366 0.000 1.266 130 L CA 1.393 56.029 54.840 -0.341 0.000 1.162 130 L CB -0.229 41.626 42.059 -0.340 0.000 1.375 130 L HN 0.162 nan 8.230 nan 0.000 0.420 131 Q N 1.041 120.572 119.800 -0.448 0.000 2.345 131 Q HA 0.653 5.588 4.340 0.992 0.000 0.275 131 Q C -0.411 175.371 176.000 -0.363 0.000 1.063 131 Q CA -0.951 54.546 55.803 -0.509 0.000 0.819 131 Q CB 2.153 30.341 28.738 -0.916 0.000 1.356 131 Q HN 0.472 nan 8.270 nan 0.000 0.418 132 A N 0.677 123.350 122.820 -0.244 0.000 2.546 132 A HA 0.416 5.331 4.320 0.992 0.000 0.243 132 A C 1.217 178.774 177.584 -0.044 0.000 1.063 132 A CA 1.393 53.347 52.037 -0.138 0.000 0.757 132 A CB -0.687 18.240 19.000 -0.123 0.000 0.991 132 A HN 1.096 nan 8.150 nan 0.000 0.503 133 G N 1.015 109.822 108.800 0.012 0.000 2.284 133 G HA2 -0.229 4.326 3.960 0.992 0.000 0.230 133 G HA3 -0.229 4.326 3.960 0.992 0.000 0.230 133 G C 0.102 175.114 174.900 0.187 0.000 1.021 133 G CA 0.279 45.432 45.100 0.087 0.000 0.619 133 G HN 0.792 nan 8.290 nan 0.000 0.510 134 Y N 2.401 122.659 120.300 -0.071 0.000 2.442 134 Y HA 0.501 5.644 4.550 0.989 0.000 0.330 134 Y C 1.236 177.109 175.900 -0.045 0.000 1.129 134 Y CA -0.512 57.549 58.100 -0.065 0.000 1.365 134 Y CB 0.524 38.934 38.460 -0.084 0.000 1.233 134 Y HN 0.158 nan 8.280 nan 0.000 0.529 135 K N 1.882 122.301 120.400 0.032 0.000 2.118 135 K HA 0.635 5.550 4.320 0.992 0.000 0.267 135 K C 0.415 176.984 176.600 -0.050 0.000 0.991 135 K CA -0.466 55.820 56.287 -0.002 0.000 0.916 135 K CB 1.208 33.692 32.500 -0.026 0.000 1.041 135 K HN 0.862 nan 8.250 nan 0.000 0.455 136 G N 0.900 109.582 108.800 -0.196 0.000 2.816 136 G HA2 0.516 5.071 3.960 0.992 0.000 0.288 136 G HA3 0.516 5.071 3.960 0.992 0.000 0.288 136 G C -1.425 173.077 174.900 -0.663 0.000 1.334 136 G CA -0.675 44.029 45.100 -0.659 0.000 0.978 136 G HN 0.515 nan 8.290 nan 0.000 0.493 137 R N -0.317 119.805 120.500 -0.631 0.000 2.480 137 R HA 0.603 5.538 4.340 0.992 0.000 0.306 137 R C -1.504 174.633 176.300 -0.271 0.000 0.958 137 R CA -0.419 55.515 56.100 -0.277 0.000 0.861 137 R CB 1.936 32.223 30.300 -0.021 0.000 1.171 137 R HN 0.309 nan 8.270 nan 0.000 0.445 138 V N 3.485 123.332 119.914 -0.111 0.000 2.459 138 V HA 0.476 5.191 4.120 0.992 0.000 0.295 138 V C -0.095 176.021 176.094 0.036 0.000 1.029 138 V CA -0.655 61.674 62.300 0.049 0.000 0.874 138 V CB 1.773 33.720 31.823 0.207 0.000 0.985 138 V HN 0.970 nan 8.190 nan 0.000 0.438 139 T N 0.833 115.414 114.554 0.046 0.000 2.863 139 T HA 0.942 5.887 4.350 0.992 0.000 0.285 139 T C -0.122 174.553 174.700 -0.041 0.000 1.009 139 T CA -0.340 61.736 62.100 -0.040 0.000 0.989 139 T CB 2.017 70.835 68.868 -0.084 0.000 1.004 139 T HN 1.328 nan 8.240 nan 0.000 0.455 140 G N 0.177 108.885 108.800 -0.153 0.000 2.356 140 G HA2 0.422 4.977 3.960 0.992 0.000 0.294 140 G HA3 0.422 4.977 3.960 0.992 0.000 0.294 140 G C -1.239 173.549 174.900 -0.185 0.000 1.423 140 G CA -0.856 44.183 45.100 -0.102 0.000 0.806 140 G HN 0.656 nan 8.290 nan 0.000 0.527 141 W N 1.262 122.564 121.300 0.004 0.000 3.067 141 W HA 0.372 5.617 4.660 0.974 0.000 0.417 141 W C 1.057 177.571 176.519 -0.008 0.000 1.029 141 W CA -0.128 57.211 57.345 -0.010 0.000 1.992 141 W CB 0.858 30.302 29.460 -0.025 0.000 1.122 141 W HN 0.803 nan 8.180 nan 0.000 0.681 142 G N 1.325 110.226 108.800 0.167 0.000 2.570 142 G HA2 -0.021 4.534 3.960 0.992 0.000 0.276 142 G HA3 -0.021 4.534 3.960 0.992 0.000 0.276 142 G C 0.180 175.135 174.900 0.092 0.000 1.346 142 G CA -0.476 44.693 45.100 0.114 0.000 1.034 142 G HN -0.093 nan 8.290 nan 0.000 0.512 143 N N -0.303 118.441 118.700 0.073 0.000 2.412 143 N HA 0.012 5.348 4.740 0.992 0.000 0.254 143 N C 1.483 177.026 175.510 0.054 0.000 1.232 143 N CA -0.080 53.006 53.050 0.061 0.000 0.880 143 N CB 1.154 39.672 38.487 0.053 0.000 1.076 143 N HN 0.331 nan 8.380 nan 0.000 0.458 144 L N 0.847 122.098 121.223 0.048 0.000 2.291 144 L HA 0.010 4.945 4.340 0.992 0.000 0.214 144 L C 0.718 177.610 176.870 0.037 0.000 1.120 144 L CA 1.122 55.986 54.840 0.040 0.000 0.799 144 L CB -0.067 42.013 42.059 0.035 0.000 0.925 144 L HN 0.387 nan 8.230 nan 0.000 0.446 145 K N -1.192 119.229 120.400 0.036 0.000 2.509 145 K HA 0.162 5.078 4.320 0.992 0.000 0.266 145 K C 0.317 176.938 176.600 0.035 0.000 0.987 145 K CA -0.574 55.733 56.287 0.033 0.000 0.868 145 K CB 2.528 35.044 32.500 0.027 0.000 1.421 145 K HN -0.234 nan 8.250 nan 0.000 0.444 146 E N 0.749 120.968 120.200 0.032 0.000 2.007 146 E HA -0.110 4.835 4.350 0.992 0.000 0.194 146 E C 0.457 177.074 176.600 0.029 0.000 0.999 146 E CA 1.717 58.137 56.400 0.033 0.000 0.811 146 E CB 0.207 29.925 29.700 0.030 0.000 0.762 146 E HN 0.673 nan 8.360 nan 0.000 0.450 151 Q N 1.391 121.223 119.800 0.053 0.000 2.306 151 Q HA 0.506 5.441 4.340 0.992 0.000 0.265 151 Q C -2.474 173.580 176.000 0.091 0.000 1.022 151 Q CA -1.695 54.153 55.803 0.076 0.000 0.853 151 Q CB 2.823 31.608 28.738 0.078 0.000 1.327 151 Q HN 0.297 nan 8.270 nan 0.000 0.449 152 P HA 0.058 nan 4.420 nan 0.000 0.276 152 P C -0.028 177.390 177.300 0.196 0.000 1.244 152 P CA -0.173 63.005 63.100 0.130 0.000 0.801 152 P CB 1.334 33.093 31.700 0.100 0.000 1.006 153 S N 0.499 116.281 115.700 0.137 0.000 2.388 153 S HA 0.028 5.093 4.470 0.992 0.000 0.223 153 S C 0.977 175.716 174.600 0.231 0.000 1.034 153 S CA 0.237 58.523 58.200 0.144 0.000 0.963 153 S CB -0.669 62.574 63.200 0.072 0.000 0.827 153 S HN 0.295 nan 8.310 nan 0.000 0.481 154 V N 3.593 123.563 119.914 0.093 0.000 2.546 154 V HA 0.355 5.070 4.120 0.992 0.000 0.284 154 V C 0.189 176.176 176.094 -0.179 0.000 1.050 154 V CA -0.967 61.286 62.300 -0.078 0.000 0.981 154 V CB 0.912 32.609 31.823 -0.211 0.000 0.990 154 V HN 0.509 nan 8.190 nan 0.000 0.474 155 L N 5.468 126.395 121.223 -0.494 0.000 2.640 155 L HA 0.022 4.957 4.340 0.992 0.000 0.280 155 L C 0.343 176.889 176.870 -0.540 0.000 1.229 155 L CA 1.062 55.245 54.840 -1.095 0.000 0.919 155 L CB 0.042 41.435 42.059 -1.110 0.000 1.168 155 L HN 0.651 nan 8.230 nan 0.000 0.496 156 Q N 4.047 123.566 119.800 -0.468 0.000 2.222 156 Q HA 0.508 5.443 4.340 0.992 0.000 0.252 156 Q C -0.913 174.973 176.000 -0.189 0.000 0.926 156 Q CA -0.439 55.225 55.803 -0.230 0.000 0.899 156 Q CB 2.209 30.867 28.738 -0.133 0.000 1.250 156 Q HN 0.583 nan 8.270 nan 0.000 0.441 157 V N 2.167 122.014 119.914 -0.111 0.000 2.638 157 V HA 0.664 5.379 4.120 0.992 0.000 0.306 157 V C -1.361 174.719 176.094 -0.023 0.000 1.052 157 V CA -0.659 61.596 62.300 -0.075 0.000 0.885 157 V CB 2.144 33.915 31.823 -0.086 0.000 0.999 157 V HN 0.533 nan 8.190 nan 0.000 0.424 158 V N 6.658 126.573 119.914 0.002 0.000 2.841 158 V HA 0.666 5.381 4.120 0.992 0.000 0.310 158 V C -0.971 175.142 176.094 0.032 0.000 1.090 158 V CA -0.710 61.614 62.300 0.040 0.000 0.930 158 V CB 2.629 34.497 31.823 0.076 0.000 1.014 158 V HN 0.967 nan 8.190 nan 0.000 0.425 159 N N 6.132 124.867 118.700 0.059 0.000 2.419 159 N HA 0.653 5.989 4.740 0.992 0.000 0.277 159 N C -1.215 174.346 175.510 0.086 0.000 1.006 159 N CA -0.179 52.891 53.050 0.033 0.000 0.923 159 N CB 1.903 40.417 38.487 0.046 0.000 1.140 159 N HN 0.542 nan 8.380 nan 0.000 0.488 160 L N 2.891 124.110 121.223 -0.006 0.000 2.408 160 L HA 0.539 5.474 4.340 0.992 0.000 0.268 160 L C -2.356 174.469 176.870 -0.074 0.000 0.986 160 L CA -1.955 52.859 54.840 -0.043 0.000 0.820 160 L CB 2.978 45.095 42.059 0.097 0.000 1.303 160 L HN 0.239 nan 8.230 nan 0.000 0.411 161 P HA 0.214 nan 4.420 nan 0.000 0.279 161 P C -0.313 176.966 177.300 -0.035 0.000 1.239 161 P CA -0.219 62.808 63.100 -0.122 0.000 0.789 161 P CB 1.045 32.607 31.700 -0.231 0.000 0.933 162 I N 2.178 122.764 120.570 0.026 0.000 2.752 162 I HA 0.022 4.787 4.170 0.992 0.000 0.287 162 I C 0.782 176.828 176.117 -0.119 0.000 1.188 162 I CA 0.155 61.418 61.300 -0.062 0.000 1.427 162 I CB 0.350 38.261 38.000 -0.147 0.000 1.365 162 I HN 0.073 nan 8.210 nan 0.000 0.585 163 V N 5.521 125.331 119.914 -0.172 0.000 2.630 163 V HA 0.172 4.887 4.120 0.992 0.000 0.305 163 V C -0.190 175.773 176.094 -0.218 0.000 1.046 163 V CA -0.812 61.337 62.300 -0.252 0.000 0.934 163 V CB 1.913 33.445 31.823 -0.484 0.000 1.003 163 V HN 0.672 nan 8.190 nan 0.000 0.451 164 E N 2.605 122.692 120.200 -0.188 0.000 2.415 164 E HA 0.077 5.022 4.350 0.992 0.000 0.263 164 E C 1.044 177.569 176.600 -0.125 0.000 0.995 164 E CA 0.094 56.412 56.400 -0.136 0.000 0.915 164 E CB 0.305 29.942 29.700 -0.105 0.000 0.951 164 E HN 0.497 nan 8.360 nan 0.000 0.449 165 R N 4.143 124.597 120.500 -0.077 0.000 2.103 165 R HA -0.148 4.787 4.340 0.992 0.000 0.242 165 R C -0.857 175.437 176.300 -0.010 0.000 1.142 165 R CA 1.549 57.631 56.100 -0.030 0.000 0.960 165 R CB -0.761 29.540 30.300 0.002 0.000 0.858 165 R HN 0.448 nan 8.270 nan 0.000 0.439 166 P HA -0.088 nan 4.420 nan 0.000 0.219 166 P C 1.202 178.503 177.300 0.002 0.000 1.150 166 P CA 0.869 63.971 63.100 0.003 0.000 0.814 166 P CB 0.131 31.829 31.700 -0.004 0.000 0.787 167 V N -0.674 119.212 119.914 -0.046 0.000 2.307 167 V HA -0.269 4.446 4.120 0.992 0.000 0.245 167 V C 2.454 178.510 176.094 -0.064 0.000 1.045 167 V CA 1.923 64.179 62.300 -0.074 0.000 1.024 167 V CB -1.382 30.336 31.823 -0.175 0.000 0.651 167 V HN 0.207 nan 8.190 nan 0.000 0.449 168 c N -0.279 118.258 118.600 -0.105 0.000 2.413 168 c HA -0.202 4.963 4.570 0.992 0.000 0.276 168 c C 2.780 177.032 174.090 0.270 0.000 1.236 168 c CA 1.559 57.907 56.329 0.032 0.000 1.735 168 c CB -0.952 41.538 42.510 -0.034 0.000 2.031 168 c HN 0.592 nan 8.230 nan 0.000 0.474 169 K N 0.711 121.217 120.400 0.177 0.000 2.026 169 K HA -0.167 4.748 4.320 0.992 0.000 0.208 169 K C 1.230 177.922 176.600 0.154 0.000 1.048 169 K CA 1.894 58.284 56.287 0.172 0.000 0.929 169 K CB -0.198 32.366 32.500 0.107 0.000 0.713 169 K HN 0.417 nan 8.250 nan 0.000 0.439 170 D N -0.176 120.301 120.400 0.127 0.000 2.363 170 D HA -0.068 5.167 4.640 0.992 0.000 0.220 170 D C 1.700 178.092 176.300 0.154 0.000 0.994 170 D CA 0.845 54.914 54.000 0.115 0.000 0.890 170 D CB 0.260 41.111 40.800 0.085 0.000 0.906 170 D HN 0.302 nan 8.370 nan 0.000 0.530 171 S N -1.300 114.537 115.700 0.228 0.000 2.496 171 S HA 0.002 5.067 4.470 0.992 0.000 0.224 171 S C 1.079 175.828 174.600 0.249 0.000 0.996 171 S CA 0.150 58.521 58.200 0.285 0.000 0.927 171 S CB 0.249 63.741 63.200 0.486 0.000 0.774 171 S HN 0.080 nan 8.310 nan 0.000 0.524 172 T N 0.194 114.889 114.554 0.234 0.000 2.907 172 T HA 0.515 5.460 4.350 0.992 0.000 0.292 172 T C 0.165 174.922 174.700 0.095 0.000 1.043 172 T CA -0.879 61.329 62.100 0.181 0.000 1.003 172 T CB 1.643 70.650 68.868 0.231 0.000 1.084 172 T HN 0.182 nan 8.240 nan 0.000 0.483 173 R N 1.795 122.317 120.500 0.036 0.000 2.300 173 R HA 0.285 5.220 4.340 0.992 0.000 0.199 173 R C 0.534 176.796 176.300 -0.063 0.000 0.920 173 R CA -0.185 55.909 56.100 -0.009 0.000 1.046 173 R CB 0.176 30.463 30.300 -0.022 0.000 0.984 173 R HN 0.471 nan 8.270 nan 0.000 0.493 174 I N 2.094 122.597 120.570 -0.112 0.000 2.648 174 I HA -0.043 4.722 4.170 0.992 0.000 0.284 174 I C 0.904 176.967 176.117 -0.090 0.000 1.153 174 I CA 0.223 61.400 61.300 -0.206 0.000 1.426 174 I CB 0.387 38.102 38.000 -0.475 0.000 1.381 174 I HN 0.018 nan 8.210 nan 0.000 0.571 175 R N 7.456 127.896 120.500 -0.099 0.000 2.459 175 R HA 0.192 5.128 4.340 0.992 0.000 0.301 175 R C 0.105 176.398 176.300 -0.011 0.000 1.286 175 R CA -0.306 55.767 56.100 -0.045 0.000 1.046 175 R CB -0.300 29.962 30.300 -0.064 0.000 1.071 175 R HN 0.599 nan 8.270 nan 0.000 0.512 176 I N 1.005 121.614 120.570 0.065 0.000 2.779 176 I HA 0.307 5.072 4.170 0.992 0.000 0.285 176 I C 0.277 176.463 176.117 0.116 0.000 1.134 176 I CA -0.433 60.958 61.300 0.152 0.000 1.398 176 I CB 1.433 39.595 38.000 0.270 0.000 1.404 176 I HN 0.470 nan 8.210 nan 0.000 0.587 177 T N -0.079 114.555 114.554 0.133 0.000 2.807 177 T HA 0.355 5.300 4.350 0.992 0.000 0.277 177 T C 0.427 175.186 174.700 0.098 0.000 1.006 177 T CA -0.601 61.547 62.100 0.082 0.000 1.006 177 T CB 1.495 70.388 68.868 0.042 0.000 1.274 177 T HN 0.627 nan 8.240 nan 0.000 0.569 178 D N 0.411 120.837 120.400 0.043 0.000 2.347 178 D HA 0.006 5.241 4.640 0.992 0.000 0.215 178 D C 1.047 177.339 176.300 -0.014 0.000 0.976 178 D CA 0.443 54.449 54.000 0.011 0.000 0.884 178 D CB -0.117 40.655 40.800 -0.047 0.000 0.915 178 D HN 0.446 nan 8.370 nan 0.000 0.526 179 N N 0.651 119.371 118.700 0.033 0.000 2.383 179 N HA 0.037 5.372 4.740 0.992 0.000 0.192 179 N C 0.634 176.267 175.510 0.205 0.000 1.141 179 N CA 0.205 53.296 53.050 0.068 0.000 0.851 179 N CB 0.380 38.871 38.487 0.006 0.000 0.976 179 N HN 0.425 nan 8.380 nan 0.000 0.465 180 M N -1.093 118.659 119.600 0.254 0.000 2.593 180 M HA 0.616 5.691 4.480 0.992 0.000 0.290 180 M C -1.334 175.179 176.300 0.356 0.000 1.244 180 M CA -1.079 54.390 55.300 0.280 0.000 0.857 180 M CB 2.342 35.120 32.600 0.297 0.000 1.738 180 M HN -0.148 nan 8.290 nan 0.000 0.461 181 F N 0.149 120.155 119.950 0.095 0.000 2.675 181 F HA 0.939 6.057 4.527 0.984 0.000 0.324 181 F C -0.988 174.613 175.800 -0.330 0.000 1.106 181 F CA -1.146 56.805 58.000 -0.081 0.000 0.970 181 F CB 0.995 39.903 39.000 -0.153 0.000 1.385 181 F HN 1.054 nan 8.300 nan 0.000 0.489 182 c N 1.355 119.794 118.600 -0.267 0.000 2.779 182 c HA 1.015 6.180 4.570 0.992 0.000 0.314 182 c C -0.665 173.320 174.090 -0.176 0.000 1.231 182 c CA -0.147 55.818 56.329 -0.606 0.000 1.652 182 c CB 0.740 42.463 42.510 -1.311 0.000 2.198 182 c HN 1.518 nan 8.230 nan 0.000 0.483 183 A N 1.694 124.476 122.820 -0.063 0.000 2.488 183 A HA 0.725 5.640 4.320 0.992 0.000 0.298 183 A C -1.520 176.168 177.584 0.174 0.000 1.044 183 A CA -0.458 51.606 52.037 0.046 0.000 0.693 183 A CB 0.635 19.662 19.000 0.046 0.000 1.272 183 A HN 0.914 nan 8.150 nan 0.000 0.402 184 Y N 1.437 121.858 120.300 0.201 0.000 2.346 184 Y HA 0.206 5.351 4.550 0.991 0.000 0.330 184 Y C 1.560 177.594 175.900 0.222 0.000 1.178 184 Y CA 0.344 58.550 58.100 0.177 0.000 1.331 184 Y CB 1.053 39.574 38.460 0.102 0.000 1.253 184 Y HN 0.763 nan 8.280 nan 0.000 0.529 185 K N 1.725 122.361 120.400 0.393 0.000 2.366 185 K HA -0.048 4.867 4.320 0.992 0.000 0.198 185 K C 0.480 177.201 176.600 0.202 0.000 1.044 185 K CA 0.286 56.769 56.287 0.325 0.000 0.973 185 K CB -0.008 32.645 32.500 0.254 0.000 0.767 185 K HN 0.632 nan 8.250 nan 0.000 0.475 186 K N 0.875 120.984 120.400 -0.485 0.000 2.435 186 K HA -0.277 4.638 4.320 0.992 0.000 0.217 186 K C 0.528 176.821 176.600 -0.512 0.000 1.149 186 K CA 1.449 57.352 56.287 -0.640 0.000 1.039 186 K CB -0.039 31.838 32.500 -1.039 0.000 0.675 186 K HN 0.332 nan 8.250 nan 0.000 0.635 187 R N -1.250 119.098 120.500 -0.254 0.000 3.145 187 R HA 0.743 5.679 4.340 0.992 0.000 0.253 187 R C -0.383 176.017 176.300 0.166 0.000 1.289 187 R CA -0.596 55.532 56.100 0.047 0.000 1.030 187 R CB 1.154 31.472 30.300 0.030 0.000 1.387 187 R HN 0.878 nan 8.270 nan 0.000 0.466 188 G N 0.111 109.005 108.800 0.157 0.000 2.465 188 G HA2 0.263 4.819 3.960 0.992 0.000 0.681 188 G HA3 0.263 4.819 3.960 0.992 0.000 0.681 188 G C -1.967 173.030 174.900 0.163 0.000 1.340 188 G CA -0.115 45.076 45.100 0.152 0.000 0.884 188 G HN 0.758 nan 8.290 nan 0.000 0.650 189 D N -0.911 119.569 120.400 0.135 0.000 2.710 189 D HA 0.740 5.975 4.640 0.992 0.000 0.276 189 D C 0.431 176.810 176.300 0.131 0.000 1.267 189 D CA 0.657 54.741 54.000 0.140 0.000 0.772 189 D CB 1.590 42.447 40.800 0.094 0.000 1.299 189 D HN 1.273 nan 8.370 nan 0.000 0.421 190 A N 0.042 122.950 122.820 0.146 0.000 2.296 190 A HA 0.665 5.580 4.320 0.992 0.000 0.264 190 A C 0.207 177.836 177.584 0.074 0.000 1.097 190 A CA -0.062 52.042 52.037 0.112 0.000 0.811 190 A CB 0.542 19.605 19.000 0.104 0.000 1.072 190 A HN 0.653 nan 8.150 nan 0.000 0.495 191 c N -1.274 117.369 118.600 0.071 0.000 3.258 191 c HA 0.535 5.701 4.570 0.992 0.000 0.376 191 c C -0.091 174.044 174.090 0.075 0.000 1.869 191 c CA -0.479 55.890 56.329 0.066 0.000 1.189 191 c CB 0.621 43.168 42.510 0.061 0.000 2.230 191 c HN 1.018 nan 8.230 nan 0.000 0.432 192 E N 0.036 120.278 120.200 0.072 0.000 2.465 192 E HA 0.361 5.306 4.350 0.992 0.000 0.260 192 E C 1.040 177.688 176.600 0.079 0.000 0.980 192 E CA 1.448 57.895 56.400 0.077 0.000 0.927 192 E CB 0.193 29.930 29.700 0.062 0.000 0.934 192 E HN 1.392 nan 8.360 nan 0.000 0.459 193 G N 4.613 113.465 108.800 0.088 0.000 2.241 193 G HA2 -0.268 4.287 3.960 0.992 0.000 0.244 193 G HA3 -0.268 4.287 3.960 0.992 0.000 0.244 193 G C 0.657 175.610 174.900 0.090 0.000 0.998 193 G CA 0.338 45.483 45.100 0.075 0.000 0.621 193 G HN 0.692 nan 8.290 nan 0.000 0.519 194 D N 1.192 121.653 120.400 0.101 0.000 2.347 194 D HA 0.162 5.398 4.640 0.992 0.000 0.213 194 D C 1.457 177.823 176.300 0.111 0.000 0.985 194 D CA 0.815 54.880 54.000 0.108 0.000 0.879 194 D CB 0.046 40.908 40.800 0.104 0.000 0.919 194 D HN 0.429 nan 8.370 nan 0.000 0.526 195 S N -0.579 115.189 115.700 0.113 0.000 2.558 195 S HA 0.277 5.342 4.470 0.992 0.000 0.287 195 S C 1.662 176.290 174.600 0.046 0.000 1.321 195 S CA 0.633 58.892 58.200 0.098 0.000 1.048 195 S CB 1.031 64.285 63.200 0.090 0.000 0.844 195 S HN 0.448 nan 8.310 nan 0.000 0.512 196 G N 1.525 110.356 108.800 0.052 0.000 2.304 196 G HA2 -0.227 4.328 3.960 0.992 0.000 0.252 196 G HA3 -0.227 4.328 3.960 0.992 0.000 0.252 196 G C 0.475 175.458 174.900 0.137 0.000 1.014 196 G CA 0.087 45.232 45.100 0.075 0.000 0.619 196 G HN 1.201 nan 8.290 nan 0.000 0.525 197 G N 1.516 110.408 108.800 0.153 0.000 2.554 197 G HA2 0.505 5.060 3.960 0.992 0.000 0.238 197 G HA3 0.505 5.060 3.960 0.992 0.000 0.238 197 G C -1.730 173.308 174.900 0.231 0.000 1.259 197 G CA 0.072 45.283 45.100 0.185 0.000 0.843 197 G HN 0.421 nan 8.290 nan 0.000 0.582 198 P HA 0.224 nan 4.420 nan 0.000 0.285 198 P C -1.185 176.290 177.300 0.292 0.000 1.259 198 P CA -0.488 62.768 63.100 0.260 0.000 0.794 198 P CB 1.271 33.106 31.700 0.226 0.000 0.940 199 F N 5.402 125.446 119.950 0.158 0.000 2.371 199 F HA 0.335 5.454 4.527 0.988 0.000 0.363 199 F C -0.234 175.631 175.800 0.108 0.000 1.122 199 F CA -0.476 57.570 58.000 0.077 0.000 1.129 199 F CB 0.559 39.509 39.000 -0.083 0.000 1.173 199 F HN 0.151 nan 8.300 nan 0.000 0.489 200 V N 4.488 124.396 119.914 -0.010 0.000 2.769 200 V HA 0.698 5.413 4.120 0.992 0.000 0.312 200 V C -0.620 175.535 176.094 0.100 0.000 1.058 200 V CA -0.946 61.429 62.300 0.125 0.000 0.952 200 V CB 2.039 33.980 31.823 0.197 0.000 1.019 200 V HN 0.797 nan 8.190 nan 0.000 0.445 201 M N 2.786 122.494 119.600 0.181 0.000 2.393 201 M HA 0.493 5.568 4.480 0.992 0.000 0.299 201 M C -0.737 175.483 176.300 -0.133 0.000 1.103 201 M CA -0.503 54.821 55.300 0.040 0.000 0.910 201 M CB 2.565 35.180 32.600 0.025 0.000 1.659 201 M HN 0.783 nan 8.290 nan 0.000 0.445 202 K N 1.748 121.788 120.400 -0.600 0.000 2.284 202 K HA 0.268 5.184 4.320 0.992 0.000 0.287 202 K C 0.462 176.811 176.600 -0.418 0.000 1.081 202 K CA -0.089 55.625 56.287 -0.955 0.000 0.910 202 K CB 1.111 32.707 32.500 -1.506 0.000 1.088 202 K HN 0.769 nan 8.250 nan 0.000 0.478 203 S N 4.091 119.674 115.700 -0.196 0.000 2.138 203 S HA -0.190 4.875 4.470 0.992 0.000 0.186 203 S C 0.907 175.420 174.600 -0.144 0.000 1.409 203 S CA 1.473 59.610 58.200 -0.106 0.000 2.447 203 S CB -0.217 63.013 63.200 0.050 0.000 0.289 203 S HN 1.027 nan 8.310 nan 0.000 0.349 204 N N 1.814 120.508 118.700 -0.011 0.000 2.231 204 N HA -0.326 5.009 4.740 0.992 0.000 0.232 204 N C -0.071 175.436 175.510 -0.006 0.000 1.357 204 N CA 1.790 54.845 53.050 0.008 0.000 0.795 204 N CB -2.358 36.158 38.487 0.049 0.000 1.266 204 N HN 0.667 nan 8.380 nan 0.000 0.616 205 N N -2.255 116.418 118.700 -0.046 0.000 2.741 205 N HA -0.215 5.120 4.740 0.992 0.000 0.251 205 N C -0.813 174.634 175.510 -0.105 0.000 1.112 205 N CA 1.279 54.273 53.050 -0.094 0.000 0.750 205 N CB -1.185 37.269 38.487 -0.056 0.000 1.119 205 N HN 0.691 nan 8.380 nan 0.000 0.561 206 R N -0.662 119.791 120.500 -0.078 0.000 2.428 206 R HA 0.301 5.236 4.340 0.992 0.000 0.294 206 R C -0.125 176.032 176.300 -0.237 0.000 1.000 206 R CA -0.524 55.506 56.100 -0.117 0.000 0.960 206 R CB 0.629 30.805 30.300 -0.207 0.000 1.076 206 R HN 0.049 nan 8.270 nan 0.000 0.475 207 W N 2.167 123.337 121.300 -0.216 0.000 2.287 207 W HA 0.209 5.480 4.660 1.018 0.000 0.313 207 W C -0.361 175.822 176.519 -0.560 0.000 1.267 207 W CA 0.188 57.366 57.345 -0.279 0.000 1.201 207 W CB 0.380 29.662 29.460 -0.297 0.000 1.196 207 W HN 0.410 nan 8.180 nan 0.000 0.536 208 Y N 1.379 121.660 120.300 -0.032 0.000 2.409 208 Y HA 0.212 5.370 4.550 1.012 0.000 0.343 208 Y C 0.167 176.043 175.900 -0.040 0.000 0.973 208 Y CA -1.313 56.747 58.100 -0.066 0.000 1.064 208 Y CB 1.794 40.225 38.460 -0.049 0.000 1.207 208 Y HN 0.299 nan 8.280 nan 0.000 0.452 209 Q N 3.557 123.400 119.800 0.072 0.000 2.337 209 Q HA 0.211 5.146 4.340 0.992 0.000 0.255 209 Q C -0.007 176.117 176.000 0.207 0.000 0.997 209 Q CA -0.383 55.486 55.803 0.109 0.000 0.925 209 Q CB 0.700 29.468 28.738 0.049 0.000 1.212 209 Q HN 0.775 nan 8.270 nan 0.000 0.436 210 M N 1.923 121.684 119.600 0.269 0.000 2.466 210 M HA 0.282 5.357 4.480 0.992 0.000 0.265 210 M C 0.735 177.226 176.300 0.318 0.000 1.122 210 M CA 0.555 55.993 55.300 0.229 0.000 1.157 210 M CB 0.085 32.778 32.600 0.155 0.000 1.352 210 M HN 0.562 nan 8.290 nan 0.000 0.464 211 G N 0.208 109.267 108.800 0.432 0.000 2.694 211 G HA2 0.736 5.291 3.960 0.992 0.000 0.290 211 G HA3 0.736 5.291 3.960 0.992 0.000 0.290 211 G C -1.475 173.620 174.900 0.325 0.000 1.386 211 G CA -0.593 44.721 45.100 0.356 0.000 0.872 211 G HN 0.124 nan 8.290 nan 0.000 0.475 212 I N 0.816 121.543 120.570 0.261 0.000 2.436 212 I HA 0.245 5.010 4.170 0.992 0.000 0.289 212 I C 0.119 176.366 176.117 0.217 0.000 1.010 212 I CA -1.015 60.434 61.300 0.249 0.000 1.098 212 I CB 2.210 40.321 38.000 0.185 0.000 1.266 212 I HN 0.140 nan 8.210 nan 0.000 0.434 213 V N 5.043 125.091 119.914 0.225 0.000 2.625 213 V HA -0.094 4.621 4.120 0.992 0.000 0.305 213 V C 0.936 177.030 176.094 -0.001 0.000 1.055 213 V CA 0.985 63.271 62.300 -0.024 0.000 1.209 213 V CB 0.730 32.600 31.823 0.078 0.000 0.877 213 V HN 1.000 nan 8.190 nan 0.000 0.489 214 S N 4.778 120.413 115.700 -0.108 0.000 3.313 214 S HA 0.315 5.380 4.470 0.992 0.000 0.247 214 S C -0.131 174.628 174.600 0.265 0.000 1.058 214 S CA 0.064 58.365 58.200 0.168 0.000 0.794 214 S CB 0.580 63.882 63.200 0.171 0.000 0.842 214 S HN 0.903 nan 8.310 nan 0.000 0.526 215 W N 0.044 121.306 121.300 -0.064 0.000 3.005 215 W HA 0.633 5.888 4.660 0.992 0.000 0.343 215 W C -0.619 175.895 176.519 -0.009 0.000 1.243 215 W CA -0.570 56.736 57.345 -0.065 0.000 1.186 215 W CB 0.380 29.776 29.460 -0.107 0.000 1.453 215 W HN 0.506 nan 8.180 nan 0.000 0.575 216 G N 0.516 109.572 108.800 0.427 0.000 2.523 216 G HA2 0.451 5.006 3.960 0.992 0.000 0.291 216 G HA3 0.451 5.006 3.960 0.992 0.000 0.291 216 G C -2.020 173.059 174.900 0.300 0.000 1.450 216 G CA -0.890 44.399 45.100 0.314 0.000 0.790 216 G HN 0.489 nan 8.290 nan 0.000 0.496 220 c N 0.864 119.490 118.600 0.042 0.000 3.370 220 c HA 0.816 5.981 4.570 0.992 0.000 0.190 220 c C 0.083 174.192 174.090 0.031 0.000 1.647 220 c CA -0.553 55.801 56.329 0.041 0.000 1.277 220 c CB -1.298 41.239 42.510 0.045 0.000 2.037 220 c HN 0.596 nan 8.230 nan 0.000 0.537 221 R N 0.245 120.734 120.500 -0.018 0.000 3.329 221 R HA 0.145 5.081 4.340 0.992 0.000 0.251 221 R C -2.115 174.146 176.300 -0.065 0.000 1.023 221 R CA -0.728 55.356 56.100 -0.026 0.000 1.009 221 R CB 0.684 30.975 30.300 -0.015 0.000 1.250 221 R HN 0.183 nan 8.270 nan 0.000 0.518 222 D N 0.989 121.366 120.400 -0.039 0.000 2.487 222 D HA 0.203 5.438 4.640 0.992 0.000 0.243 222 D C 1.413 177.675 176.300 -0.063 0.000 1.154 222 D CA 2.264 56.238 54.000 -0.043 0.000 0.876 222 D CB 0.847 41.644 40.800 -0.005 0.000 1.161 222 D HN 0.771 nan 8.370 nan 0.000 0.478 223 G N 1.872 110.604 108.800 -0.113 0.000 2.179 223 G HA2 -0.257 4.299 3.960 0.992 0.000 0.260 223 G HA3 -0.257 4.299 3.960 0.992 0.000 0.260 223 G C 0.389 175.143 174.900 -0.243 0.000 0.977 223 G CA 0.128 45.175 45.100 -0.089 0.000 0.641 223 G HN 0.423 nan 8.290 nan 0.000 0.533 224 K N -0.342 119.829 120.400 -0.381 0.000 2.166 224 K HA 0.760 5.675 4.320 0.992 0.000 0.245 224 K C -0.813 175.339 176.600 -0.747 0.000 0.967 224 K CA -0.628 55.450 56.287 -0.349 0.000 0.863 224 K CB 1.433 33.885 32.500 -0.081 0.000 1.107 224 K HN 0.244 nan 8.250 nan 0.000 0.436 225 Y N -1.440 118.919 120.300 0.099 0.000 2.512 225 Y HA 0.382 5.526 4.550 0.990 0.000 0.348 225 Y C 0.811 176.679 175.900 -0.053 0.000 0.990 225 Y CA -1.175 56.917 58.100 -0.013 0.000 1.033 225 Y CB 2.004 40.375 38.460 -0.149 0.000 1.259 225 Y HN 0.694 nan 8.280 nan 0.000 0.461 226 G N 1.841 110.648 108.800 0.012 0.000 2.378 226 G HA2 0.391 4.947 3.960 0.992 0.000 0.255 226 G HA3 0.391 4.947 3.960 0.992 0.000 0.255 226 G C -1.219 173.401 174.900 -0.466 0.000 1.270 226 G CA -0.046 44.969 45.100 -0.141 0.000 0.876 226 G HN 0.322 nan 8.290 nan 0.000 0.521 227 F N 0.728 120.166 119.950 -0.852 0.000 2.425 227 F HA 0.587 5.708 4.527 0.991 0.000 0.331 227 F C -0.225 174.921 175.800 -1.090 0.000 1.085 227 F CA -0.415 56.979 58.000 -1.011 0.000 1.028 227 F CB 1.869 39.805 39.000 -1.773 0.000 1.177 227 F HN 0.349 nan 8.300 nan 0.000 0.487 228 Y N -0.232 119.687 120.300 -0.635 0.000 2.492 228 Y HA 0.360 5.502 4.550 0.987 0.000 0.346 228 Y C 0.061 175.673 175.900 -0.479 0.000 0.997 228 Y CA -1.269 56.423 58.100 -0.681 0.000 1.025 228 Y CB 1.844 39.475 38.460 -1.381 0.000 1.263 228 Y HN 0.415 nan 8.280 nan 0.000 0.454 229 T N 2.844 117.375 114.554 -0.038 0.000 2.916 229 T HA -0.033 4.912 4.350 0.992 0.000 0.303 229 T C -0.320 174.498 174.700 0.196 0.000 1.025 229 T CA 0.006 62.169 62.100 0.106 0.000 1.142 229 T CB -0.108 68.845 68.868 0.141 0.000 0.947 229 T HN 0.451 nan 8.240 nan 0.000 0.544 230 H N 4.077 123.266 119.070 0.199 0.000 2.911 230 H HA 0.220 5.372 4.556 0.994 0.000 0.273 230 H C 0.843 176.318 175.328 0.244 0.000 1.157 230 H CA -0.499 55.747 56.048 0.329 0.000 1.402 230 H CB 0.277 30.216 29.762 0.295 0.000 1.463 230 H HN 0.373 nan 8.280 nan 0.000 0.475 231 V N 6.086 126.219 119.914 0.365 0.000 2.358 231 V HA -0.248 4.467 4.120 0.992 0.000 0.246 231 V C 2.168 178.450 176.094 0.313 0.000 1.047 231 V CA 1.593 64.076 62.300 0.306 0.000 1.035 231 V CB -0.863 31.117 31.823 0.262 0.000 0.658 231 V HN 0.586 nan 8.190 nan 0.000 0.452 232 F N 1.344 121.467 119.950 0.288 0.000 2.134 232 F HA -0.143 4.975 4.527 0.985 0.000 0.299 232 F C 2.567 178.495 175.800 0.213 0.000 1.097 232 F CA 1.529 59.670 58.000 0.235 0.000 1.264 232 F CB -0.270 38.848 39.000 0.197 0.000 1.001 232 F HN -0.028 nan 8.300 nan 0.000 0.479 233 R N 0.426 120.974 120.500 0.079 0.000 2.159 233 R HA -0.078 4.857 4.340 0.992 0.000 0.237 233 R C 1.814 178.046 176.300 -0.113 0.000 1.131 233 R CA 1.195 57.197 56.100 -0.165 0.000 0.982 233 R CB -0.992 29.188 30.300 -0.199 0.000 0.868 233 R HN 0.384 nan 8.270 nan 0.000 0.453 234 L N 0.145 121.377 121.223 0.015 0.000 2.769 234 L HA 0.193 5.128 4.340 0.992 0.000 0.240 234 L C 2.036 179.003 176.870 0.161 0.000 1.163 234 L CA -0.109 54.801 54.840 0.117 0.000 0.962 234 L CB 0.058 42.218 42.059 0.169 0.000 1.258 234 L HN -0.001 nan 8.230 nan 0.000 0.513 235 K N 1.100 121.495 120.400 -0.008 0.000 2.147 235 K HA -0.151 4.764 4.320 0.992 0.000 0.205 235 K C 1.813 178.396 176.600 -0.027 0.000 1.049 235 K CA 1.233 57.506 56.287 -0.024 0.000 0.936 235 K CB 0.225 32.647 32.500 -0.130 0.000 0.722 235 K HN 0.252 nan 8.250 nan 0.000 0.446 236 K N -0.633 119.746 120.400 -0.034 0.000 2.148 236 K HA -0.179 4.736 4.320 0.992 0.000 0.204 236 K C 1.752 178.367 176.600 0.025 0.000 1.050 236 K CA 1.324 57.602 56.287 -0.016 0.000 0.942 236 K CB -0.198 32.293 32.500 -0.015 0.000 0.724 236 K HN 0.284 nan 8.250 nan 0.000 0.446 237 W N 2.027 123.304 121.300 -0.038 0.000 2.354 237 W HA -0.162 5.089 4.660 0.986 0.000 0.315 237 W C 1.535 177.992 176.519 -0.103 0.000 1.206 237 W CA 1.323 58.644 57.345 -0.041 0.000 1.290 237 W CB -0.388 29.109 29.460 0.063 0.000 1.152 237 W HN -0.114 nan 8.180 nan 0.000 0.489 238 I N 0.664 121.121 120.570 -0.189 0.000 2.118 238 I HA -0.444 4.322 4.170 0.992 0.000 0.241 238 I C 2.554 178.356 176.117 -0.525 0.000 1.070 238 I CA 2.112 63.151 61.300 -0.434 0.000 1.327 238 I CB -0.906 37.032 38.000 -0.103 0.000 1.034 238 I HN 0.162 nan 8.210 nan 0.000 0.405 239 Q N 0.379 119.987 119.800 -0.320 0.000 2.084 239 Q HA -0.255 4.680 4.340 0.992 0.000 0.202 239 Q C 2.288 178.083 176.000 -0.341 0.000 0.978 239 Q CA 1.526 57.152 55.803 -0.295 0.000 0.844 239 Q CB -0.208 28.431 28.738 -0.164 0.000 0.898 239 Q HN 0.401 nan 8.270 nan 0.000 0.426 240 K N 0.540 120.747 120.400 -0.322 0.000 2.063 240 K HA -0.163 4.752 4.320 0.992 0.000 0.208 240 K C 1.995 178.343 176.600 -0.420 0.000 1.048 240 K CA 1.288 57.398 56.287 -0.295 0.000 0.928 240 K CB 0.008 32.382 32.500 -0.210 0.000 0.713 240 K HN 0.038 nan 8.250 nan 0.000 0.442 241 V N 1.822 121.321 119.914 -0.691 0.000 2.261 241 V HA -0.281 4.434 4.120 0.992 0.000 0.246 241 V C 2.341 177.946 176.094 -0.815 0.000 1.047 241 V CA 1.927 63.715 62.300 -0.854 0.000 1.015 241 V CB -0.355 30.703 31.823 -1.276 0.000 0.642 241 V HN 0.336 nan 8.190 nan 0.000 0.446 242 I N 0.299 120.273 120.570 -0.993 0.000 2.264 242 I HA -0.249 4.516 4.170 0.992 0.000 0.248 242 I C 2.104 177.981 176.117 -0.399 0.000 1.111 242 I CA 1.630 62.341 61.300 -0.981 0.000 1.382 242 I CB -0.494 36.870 38.000 -1.059 0.000 1.060 242 I HN 0.369 nan 8.210 nan 0.000 0.418 243 D N 0.259 120.469 120.400 -0.317 0.000 2.277 243 D HA -0.023 5.212 4.640 0.992 0.000 0.208 243 D C 1.156 177.391 176.300 -0.108 0.000 0.962 243 D CA 0.602 54.503 54.000 -0.166 0.000 0.865 243 D CB 0.028 40.741 40.800 -0.145 0.000 0.939 243 D HN 0.458 nan 8.370 nan 0.000 0.510 244 Q N 0.000 119.718 119.800 -0.136 0.000 2.315 244 Q HA 0.000 4.935 4.340 0.992 0.000 0.214 244 Q CA 0.000 55.764 55.803 -0.064 0.000 1.022 244 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481