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 1p1b_1_A DATA FIRST_RESID 43 DATA SEQUENCE RWETPYMHSL AAAAASRGGR VLEVGFGMAI AASRVQQAPI KEHWIIECND DATA SEQUENCE GVFQRLQNWA LKQPHKVVPL KGLWEEVAPT LPDGHFDGIL YDTYPLSEET DATA SEQUENCE WHTHQFNFIK THAFRLLKPG GILTYCNLTS WGELMKSKYT DITAMFEETQ DATA SEQUENCE VPALLEAGFQ RENICTEVMA LVPPADCRYY AFPQMITPLV TKH 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 43 R HA 0.000 nan 4.340 nan 0.000 0.208 43 R C 0.000 176.286 176.300 -0.023 0.000 0.893 43 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 43 R CB 0.000 30.225 30.300 -0.125 0.000 0.687 44 W N 4.248 125.545 121.300 -0.004 0.000 2.525 44 W HA -0.049 3.834 4.660 -1.294 0.000 0.259 44 W C 0.203 176.709 176.519 -0.022 0.000 1.253 44 W CA 1.208 58.545 57.345 -0.014 0.000 1.262 44 W CB 0.234 29.685 29.460 -0.015 0.000 1.122 44 W HN 0.555 nan 8.180 nan 0.000 0.607 45 E N 0.929 120.685 120.200 -0.739 0.000 2.444 45 E HA 0.039 3.640 4.350 -1.249 0.000 0.191 45 E C 1.331 177.728 176.600 -0.337 0.000 1.041 45 E CA 0.309 56.282 56.400 -0.711 0.000 0.883 45 E CB -0.728 28.368 29.700 -1.008 0.000 1.024 45 E HN -0.009 nan 8.360 nan 0.000 0.470 46 T N 2.595 116.978 114.554 -0.286 0.000 2.665 46 T HA -0.107 3.494 4.350 -1.249 0.000 0.268 46 T C -0.861 173.563 174.700 -0.461 0.000 1.035 46 T CA 1.873 63.741 62.100 -0.387 0.000 1.151 46 T CB -1.022 67.653 68.868 -0.321 0.000 0.862 46 T HN 0.237 nan 8.240 nan 0.000 0.438 47 P HA -0.109 nan 4.420 nan 0.000 0.216 47 P C 1.087 178.393 177.300 0.009 0.000 1.150 47 P CA 1.084 64.151 63.100 -0.054 0.000 0.843 47 P CB -0.136 31.590 31.700 0.045 0.000 0.787 48 Y N -1.179 119.037 120.300 -0.140 0.000 2.263 48 Y HA -0.144 3.651 4.550 -1.258 0.000 0.292 48 Y C 2.201 178.036 175.900 -0.108 0.000 1.130 48 Y CA 1.033 59.068 58.100 -0.109 0.000 1.179 48 Y CB -0.366 37.997 38.460 -0.161 0.000 0.998 48 Y HN -0.214 nan 8.280 nan 0.000 0.532 49 M N -0.068 119.395 119.600 -0.228 0.000 2.213 49 M HA -0.215 3.515 4.480 -1.249 0.000 0.263 49 M C 1.801 178.026 176.300 -0.126 0.000 1.062 49 M CA 1.647 56.793 55.300 -0.256 0.000 1.105 49 M CB -1.184 31.275 32.600 -0.235 0.000 1.385 49 M HN 0.418 nan 8.290 nan 0.000 0.417 50 H N -2.058 116.936 119.070 -0.128 0.000 2.428 50 H HA -0.044 3.766 4.556 -1.243 0.000 0.296 50 H C 2.283 177.550 175.328 -0.102 0.000 1.062 50 H CA 1.172 57.169 56.048 -0.086 0.000 1.350 50 H CB 0.188 29.927 29.762 -0.039 0.000 1.403 50 H HN 0.416 nan 8.280 nan 0.000 0.533 51 S N 0.758 116.451 115.700 -0.011 0.000 2.368 51 S HA -0.104 3.617 4.470 -1.249 0.000 0.224 51 S C 2.073 176.595 174.600 -0.130 0.000 1.029 51 S CA 0.674 58.839 58.200 -0.058 0.000 0.988 51 S CB -0.257 62.917 63.200 -0.043 0.000 0.838 51 S HN 0.312 nan 8.310 nan 0.000 0.462 52 L N 1.196 122.262 121.223 -0.262 0.000 2.056 52 L HA 0.014 3.604 4.340 -1.249 0.000 0.207 52 L C 3.172 179.979 176.870 -0.105 0.000 1.078 52 L CA 1.191 55.894 54.840 -0.229 0.000 0.749 52 L CB -0.856 40.998 42.059 -0.343 0.000 0.901 52 L HN 0.458 nan 8.230 nan 0.000 0.433 53 A N 0.243 123.019 122.820 -0.073 0.000 1.877 53 A HA -0.171 3.399 4.320 -1.249 0.000 0.216 53 A C 2.556 180.117 177.584 -0.037 0.000 1.186 53 A CA 1.789 53.809 52.037 -0.028 0.000 0.620 53 A CB -0.808 18.200 19.000 0.014 0.000 0.822 53 A HN 0.384 nan 8.150 nan 0.000 0.443 54 A N -0.209 122.588 122.820 -0.037 0.000 1.940 54 A HA 0.129 3.700 4.320 -1.249 0.000 0.219 54 A C 2.486 180.048 177.584 -0.036 0.000 1.176 54 A CA 2.190 54.204 52.037 -0.039 0.000 0.631 54 A CB -0.970 18.012 19.000 -0.030 0.000 0.814 54 A HN 1.067 nan 8.150 nan 0.000 0.446 55 A N -0.223 122.576 122.820 -0.036 0.000 1.898 55 A HA 0.194 3.765 4.320 -1.249 0.000 0.216 55 A C 2.469 180.043 177.584 -0.016 0.000 1.181 55 A CA 1.956 53.977 52.037 -0.028 0.000 0.620 55 A CB -0.949 18.031 19.000 -0.034 0.000 0.819 55 A HN 1.078 nan 8.150 nan 0.000 0.442 56 A N -0.708 122.103 122.820 -0.015 0.000 2.015 56 A HA 0.315 3.886 4.320 -1.249 0.000 0.219 56 A C 2.125 179.700 177.584 -0.015 0.000 1.163 56 A CA 1.654 53.692 52.037 0.001 0.000 0.646 56 A CB -0.525 18.482 19.000 0.011 0.000 0.806 56 A HN 1.055 nan 8.150 nan 0.000 0.448 57 A N -0.027 122.769 122.820 -0.039 0.000 2.308 57 A HA 0.272 3.843 4.320 -1.249 0.000 0.217 57 A C 1.941 179.495 177.584 -0.051 0.000 1.216 57 A CA 0.954 52.954 52.037 -0.062 0.000 0.864 57 A CB -0.638 18.306 19.000 -0.094 0.000 0.902 57 A HN 0.852 nan 8.150 nan 0.000 0.499 58 S N 0.312 115.992 115.700 -0.034 0.000 2.528 58 S HA -0.114 3.607 4.470 -1.249 0.000 0.244 58 S C 1.340 175.924 174.600 -0.026 0.000 0.982 58 S CA 0.967 59.150 58.200 -0.028 0.000 0.953 58 S CB -0.277 62.912 63.200 -0.019 0.000 0.754 58 S HN 0.599 nan 8.310 nan 0.000 0.529 59 R N 0.433 120.916 120.500 -0.028 0.000 2.509 59 R HA 0.359 3.949 4.340 -1.249 0.000 0.297 59 R C 1.452 177.728 176.300 -0.040 0.000 0.951 59 R CA 0.292 56.376 56.100 -0.027 0.000 1.103 59 R CB -0.390 29.900 30.300 -0.017 0.000 1.283 59 R HN 0.454 nan 8.270 nan 0.000 0.534 60 G N 1.157 109.925 108.800 -0.054 0.000 2.575 60 G HA2 -0.219 2.992 3.960 -1.249 0.000 0.267 60 G HA3 -0.219 2.992 3.960 -1.249 0.000 0.267 60 G C 0.579 175.441 174.900 -0.062 0.000 1.264 60 G CA 0.365 45.420 45.100 -0.075 0.000 0.935 60 G HN 0.653 nan 8.290 nan 0.000 0.568 61 G N -0.534 108.228 108.800 -0.065 0.000 2.550 61 G HA2 -0.059 3.151 3.960 -1.249 0.000 0.277 61 G HA3 -0.059 3.151 3.960 -1.249 0.000 0.277 61 G C 0.387 175.262 174.900 -0.042 0.000 1.190 61 G CA 1.445 46.510 45.100 -0.060 0.000 0.971 61 G HN 1.669 nan 8.290 nan 0.000 0.559 62 R N -0.450 120.009 120.500 -0.067 0.000 2.265 62 R HA 0.585 4.176 4.340 -1.249 0.000 0.319 62 R C -0.608 175.761 176.300 0.114 0.000 1.006 62 R CA -0.453 55.628 56.100 -0.032 0.000 0.880 62 R CB 1.216 31.326 30.300 -0.317 0.000 1.077 62 R HN 0.490 nan 8.270 nan 0.000 0.454 63 V N 6.288 126.328 119.914 0.210 0.000 2.448 63 V HA 0.335 3.706 4.120 -1.249 0.000 0.295 63 V C -0.755 175.519 176.094 0.299 0.000 1.025 63 V CA -0.901 61.526 62.300 0.211 0.000 0.859 63 V CB 1.620 33.478 31.823 0.058 0.000 0.988 63 V HN 0.617 nan 8.190 nan 0.000 0.431 64 L N 4.769 126.019 121.223 0.045 0.000 2.272 64 L HA 0.622 4.213 4.340 -1.249 0.000 0.289 64 L C -0.176 176.686 176.870 -0.014 0.000 1.032 64 L CA 0.317 55.050 54.840 -0.177 0.000 0.810 64 L CB 1.293 42.736 42.059 -1.027 0.000 1.205 64 L HN 0.820 nan 8.230 nan 0.000 0.422 65 E N 4.056 124.313 120.200 0.096 0.000 2.199 65 E HA 0.474 4.075 4.350 -1.249 0.000 0.265 65 E C -1.705 174.888 176.600 -0.012 0.000 0.882 65 E CA -0.830 55.617 56.400 0.080 0.000 0.759 65 E CB 1.792 31.629 29.700 0.228 0.000 1.148 65 E HN 0.482 nan 8.360 nan 0.000 0.412 66 V N 4.279 124.126 119.914 -0.113 0.000 2.333 66 V HA 0.623 3.994 4.120 -1.249 0.000 0.274 66 V C 0.342 176.414 176.094 -0.035 0.000 1.028 66 V CA 0.381 62.573 62.300 -0.180 0.000 0.851 66 V CB 0.584 32.017 31.823 -0.649 0.000 1.000 66 V HN 0.929 nan 8.190 nan 0.000 0.456 67 G N 4.034 112.839 108.800 0.007 0.000 3.409 67 G HA2 -0.212 2.999 3.960 -1.249 0.000 0.686 67 G HA3 -0.212 2.999 3.960 -1.249 0.000 0.686 67 G C -0.312 174.595 174.900 0.011 0.000 1.017 67 G CA 0.028 45.126 45.100 -0.003 0.000 0.854 67 G HN 0.697 nan 8.290 nan 0.000 0.508 68 F N 2.969 122.821 119.950 -0.163 0.000 2.219 68 F HA 0.328 4.110 4.527 -1.243 0.000 0.294 68 F C 2.278 177.924 175.800 -0.256 0.000 1.086 68 F CA 2.220 60.078 58.000 -0.238 0.000 1.330 68 F CB 0.011 38.858 39.000 -0.255 0.000 1.047 68 F HN 1.689 nan 8.300 nan 0.000 0.495 69 G N 1.128 109.764 108.800 -0.274 0.000 2.622 69 G HA2 -0.368 2.843 3.960 -1.249 0.000 0.307 69 G HA3 -0.368 2.843 3.960 -1.249 0.000 0.307 69 G C 0.515 175.109 174.900 -0.509 0.000 1.226 69 G CA 0.464 45.345 45.100 -0.365 0.000 0.997 69 G HN 0.217 nan 8.290 nan 0.000 0.551 70 M N 1.710 121.020 119.600 -0.484 0.000 2.453 70 M HA 0.483 4.214 4.480 -1.249 0.000 0.239 70 M C 1.933 177.855 176.300 -0.629 0.000 1.151 70 M CA 0.820 55.846 55.300 -0.456 0.000 0.989 70 M CB -0.830 31.616 32.600 -0.257 0.000 1.548 70 M HN 2.154 nan 8.290 nan 0.000 0.479 71 A N 0.144 122.365 122.820 -0.999 0.000 2.847 71 A HA -0.205 3.366 4.320 -1.249 0.000 0.263 71 A C 1.323 178.667 177.584 -0.400 0.000 1.391 71 A CA 0.863 52.297 52.037 -1.004 0.000 0.866 71 A CB -2.126 16.125 19.000 -1.249 0.000 1.057 71 A HN 0.417 nan 8.150 nan 0.000 0.673 72 I N -1.102 119.298 120.570 -0.283 0.000 2.142 72 I HA -0.249 3.172 4.170 -1.249 0.000 0.240 72 I C 2.866 178.988 176.117 0.007 0.000 1.078 72 I CA 2.124 63.356 61.300 -0.112 0.000 1.343 72 I CB -1.711 36.190 38.000 -0.164 0.000 1.046 72 I HN 0.622 nan 8.210 nan 0.000 0.405 73 A N 0.786 123.573 122.820 -0.055 0.000 1.897 73 A HA 0.052 3.623 4.320 -1.249 0.000 0.215 73 A C 2.535 180.169 177.584 0.083 0.000 1.181 73 A CA 1.470 53.523 52.037 0.027 0.000 0.620 73 A CB -0.735 18.241 19.000 -0.041 0.000 0.821 73 A HN 0.398 nan 8.150 nan 0.000 0.443 74 A N -0.582 122.261 122.820 0.039 0.000 2.019 74 A HA -0.053 3.518 4.320 -1.249 0.000 0.219 74 A C 2.337 180.196 177.584 0.459 0.000 1.164 74 A CA 2.008 54.199 52.037 0.258 0.000 0.644 74 A CB -0.599 18.372 19.000 -0.048 0.000 0.805 74 A HN 0.422 nan 8.150 nan 0.000 0.449 75 S N -1.124 114.762 115.700 0.310 0.000 2.425 75 S HA -0.043 3.678 4.470 -1.249 0.000 0.225 75 S C 2.060 176.792 174.600 0.220 0.000 1.024 75 S CA 1.161 59.609 58.200 0.412 0.000 0.951 75 S CB -0.160 63.232 63.200 0.320 0.000 0.796 75 S HN 0.651 nan 8.310 nan 0.000 0.498 76 R N 1.831 122.398 120.500 0.112 0.000 2.073 76 R HA 0.080 3.671 4.340 -1.249 0.000 0.229 76 R C 1.869 178.167 176.300 -0.003 0.000 1.120 76 R CA 1.273 57.342 56.100 -0.052 0.000 0.967 76 R CB -1.127 29.087 30.300 -0.144 0.000 0.862 76 R HN 0.213 nan 8.270 nan 0.000 0.436 77 V N 1.073 121.013 119.914 0.043 0.000 2.287 77 V HA -0.254 3.117 4.120 -1.249 0.000 0.248 77 V C 2.259 178.326 176.094 -0.044 0.000 1.053 77 V CA 1.970 64.240 62.300 -0.049 0.000 1.027 77 V CB -0.536 31.200 31.823 -0.145 0.000 0.646 77 V HN 0.397 nan 8.190 nan 0.000 0.447 78 Q N 0.327 120.202 119.800 0.125 0.000 2.297 78 Q HA -0.191 3.400 4.340 -1.249 0.000 0.208 78 Q C 1.847 177.966 176.000 0.198 0.000 0.981 78 Q CA 1.278 57.212 55.803 0.219 0.000 0.876 78 Q CB -0.261 28.673 28.738 0.326 0.000 0.921 78 Q HN 0.923 nan 8.270 nan 0.000 0.446 79 Q N -0.967 118.893 119.800 0.100 0.000 2.375 79 Q HA 0.574 4.164 4.340 -1.249 0.000 0.316 79 Q C -0.433 175.582 176.000 0.024 0.000 0.927 79 Q CA -0.335 55.514 55.803 0.076 0.000 1.029 79 Q CB 0.516 29.271 28.738 0.029 0.000 1.202 79 Q HN -0.005 nan 8.270 nan 0.000 0.431 80 A N 1.237 124.046 122.820 -0.019 0.000 2.469 80 A HA 0.649 4.219 4.320 -1.249 0.000 0.299 80 A C -2.613 174.869 177.584 -0.169 0.000 1.098 80 A CA -2.018 49.971 52.037 -0.081 0.000 0.737 80 A CB 1.216 20.152 19.000 -0.107 0.000 1.312 80 A HN 0.132 nan 8.150 nan 0.000 0.414 81 P HA 0.149 nan 4.420 nan 0.000 0.246 81 P C -0.323 176.841 177.300 -0.227 0.000 1.675 81 P CA 0.218 63.243 63.100 -0.124 0.000 0.908 81 P CB -0.636 31.034 31.700 -0.050 0.000 1.890 82 I N 0.294 120.580 120.570 -0.474 0.000 2.886 82 I HA 0.110 3.530 4.170 -1.249 0.000 0.299 82 I C 1.659 177.580 176.117 -0.325 0.000 1.044 82 I CA 0.097 61.159 61.300 -0.396 0.000 1.310 82 I CB 0.789 38.547 38.000 -0.403 0.000 1.441 82 I HN -0.083 nan 8.210 nan 0.000 0.578 83 K N 1.855 122.191 120.400 -0.106 0.000 2.218 83 K HA 0.243 3.814 4.320 -1.249 0.000 0.214 83 K C -0.260 176.412 176.600 0.120 0.000 1.033 83 K CA 0.464 56.763 56.287 0.020 0.000 0.949 83 K CB 0.323 32.830 32.500 0.011 0.000 0.993 83 K HN 0.598 nan 8.250 nan 0.000 0.464 84 E N -0.362 119.935 120.200 0.161 0.000 2.288 84 E HA 0.187 3.787 4.350 -1.249 0.000 0.268 84 E C -1.458 175.409 176.600 0.444 0.000 0.885 84 E CA -0.457 56.140 56.400 0.329 0.000 0.767 84 E CB 2.369 32.343 29.700 0.458 0.000 1.220 84 E HN 0.226 nan 8.360 nan 0.000 0.427 85 H N 2.373 121.682 119.070 0.398 0.000 2.786 85 H HA 0.200 4.005 4.556 -1.251 0.000 0.284 85 H C -1.327 174.297 175.328 0.493 0.000 1.104 85 H CA -0.953 55.335 56.048 0.400 0.000 1.339 85 H CB 0.535 30.488 29.762 0.318 0.000 1.427 85 H HN 0.383 nan 8.280 nan 0.000 0.497 86 W N 6.479 127.992 121.300 0.356 0.000 2.331 86 W HA 0.268 4.177 4.660 -1.251 0.000 0.306 86 W C -0.343 176.235 176.519 0.098 0.000 1.162 86 W CA -0.875 56.608 57.345 0.229 0.000 1.232 86 W CB 0.214 29.897 29.460 0.371 0.000 1.235 86 W HN 0.457 nan 8.180 nan 0.000 0.479 87 I N 4.165 124.830 120.570 0.159 0.000 2.466 87 I HA 0.564 3.985 4.170 -1.249 0.000 0.289 87 I C -1.053 175.112 176.117 0.079 0.000 1.026 87 I CA -1.091 60.243 61.300 0.057 0.000 1.078 87 I CB 0.883 38.824 38.000 -0.099 0.000 1.249 87 I HN 0.273 nan 8.210 nan 0.000 0.429 88 I N 5.930 126.553 120.570 0.088 0.000 2.396 88 I HA 0.588 4.009 4.170 -1.249 0.000 0.292 88 I C -0.304 175.879 176.117 0.109 0.000 0.999 88 I CA -0.282 61.081 61.300 0.105 0.000 1.310 88 I CB 1.413 39.463 38.000 0.083 0.000 1.404 88 I HN 0.651 nan 8.210 nan 0.000 0.496 89 E N 4.088 124.379 120.200 0.152 0.000 2.335 89 E HA 0.293 3.893 4.350 -1.249 0.000 0.280 89 E C -0.301 176.349 176.600 0.083 0.000 0.918 89 E CA -0.776 55.722 56.400 0.163 0.000 0.765 89 E CB 1.424 31.290 29.700 0.277 0.000 1.218 89 E HN 0.694 nan 8.360 nan 0.000 0.425 90 C N 3.124 122.444 119.300 0.033 0.000 2.700 90 C HA 0.427 4.138 4.460 -1.249 0.000 0.297 90 C C 0.865 175.841 174.990 -0.023 0.000 1.293 90 C CA -0.410 58.587 59.018 -0.035 0.000 1.756 90 C CB -0.685 27.030 27.740 -0.041 0.000 2.210 90 C HN 0.686 nan 8.230 nan 0.000 0.553 91 N N 2.174 120.890 118.700 0.027 0.000 2.475 91 N HA 0.021 4.012 4.740 -1.249 0.000 0.267 91 N C -0.247 175.313 175.510 0.082 0.000 1.169 91 N CA 0.355 53.426 53.050 0.035 0.000 0.947 91 N CB 0.803 39.308 38.487 0.030 0.000 1.061 91 N HN 0.395 nan 8.380 nan 0.000 0.466 92 D N 3.001 123.431 120.400 0.050 0.000 2.117 92 D HA -0.100 3.791 4.640 -1.249 0.000 0.197 92 D C 1.814 178.179 176.300 0.108 0.000 0.987 92 D CA 1.387 55.434 54.000 0.078 0.000 0.829 92 D CB -0.174 40.645 40.800 0.032 0.000 0.961 92 D HN 0.750 nan 8.370 nan 0.000 0.460 93 G N 0.408 109.250 108.800 0.070 0.000 2.402 93 G HA2 -0.190 3.021 3.960 -1.249 0.000 0.216 93 G HA3 -0.190 3.021 3.960 -1.249 0.000 0.216 93 G C 1.698 176.640 174.900 0.071 0.000 1.162 93 G CA 0.618 45.754 45.100 0.060 0.000 0.777 93 G HN 0.244 nan 8.290 nan 0.000 0.539 94 V N -0.005 119.960 119.914 0.086 0.000 2.591 94 V HA 0.021 3.392 4.120 -1.249 0.000 0.249 94 V C 2.234 178.388 176.094 0.100 0.000 1.053 94 V CA 1.119 63.483 62.300 0.106 0.000 1.068 94 V CB -0.512 31.372 31.823 0.102 0.000 0.689 94 V HN 0.360 nan 8.190 nan 0.000 0.462 95 F N 0.821 120.763 119.950 -0.015 0.000 2.293 95 F HA -0.171 3.605 4.527 -1.252 0.000 0.300 95 F C 2.476 178.235 175.800 -0.069 0.000 1.086 95 F CA 1.947 59.909 58.000 -0.064 0.000 1.375 95 F CB 0.049 39.015 39.000 -0.057 0.000 1.045 95 F HN 0.151 nan 8.300 nan 0.000 0.516 96 Q N -0.018 119.777 119.800 -0.007 0.000 2.137 96 Q HA -0.126 3.465 4.340 -1.249 0.000 0.198 96 Q C 2.341 178.280 176.000 -0.102 0.000 0.960 96 Q CA 0.879 56.651 55.803 -0.052 0.000 0.847 96 Q CB -0.112 28.646 28.738 0.034 0.000 0.915 96 Q HN 0.328 nan 8.270 nan 0.000 0.448 97 R N 0.115 120.588 120.500 -0.046 0.000 2.081 97 R HA -0.141 3.450 4.340 -1.249 0.000 0.235 97 R C 2.397 178.662 176.300 -0.059 0.000 1.131 97 R CA 1.211 57.327 56.100 0.026 0.000 0.960 97 R CB -0.368 30.005 30.300 0.122 0.000 0.856 97 R HN 0.296 nan 8.270 nan 0.000 0.436 98 L N 1.472 122.474 121.223 -0.370 0.000 1.994 98 L HA -0.206 3.385 4.340 -1.249 0.000 0.208 98 L C 2.093 178.646 176.870 -0.528 0.000 1.071 98 L CA 1.809 56.105 54.840 -0.907 0.000 0.745 98 L CB -0.724 40.630 42.059 -1.175 0.000 0.892 98 L HN 0.123 nan 8.230 nan 0.000 0.431 99 Q N -0.369 119.083 119.800 -0.581 0.000 2.096 99 Q HA -0.252 3.338 4.340 -1.249 0.000 0.208 99 Q C 2.085 177.979 176.000 -0.177 0.000 0.993 99 Q CA 2.201 57.769 55.803 -0.391 0.000 0.862 99 Q CB -0.276 28.262 28.738 -0.334 0.000 0.915 99 Q HN 0.679 nan 8.270 nan 0.000 0.416 100 N N -0.706 117.936 118.700 -0.098 0.000 2.171 100 N HA -0.159 3.831 4.740 -1.249 0.000 0.184 100 N C 1.413 176.945 175.510 0.036 0.000 1.021 100 N CA 1.008 54.046 53.050 -0.020 0.000 0.854 100 N CB -0.290 38.206 38.487 0.015 0.000 0.994 100 N HN 0.347 nan 8.380 nan 0.000 0.426 101 W N 2.533 123.766 121.300 -0.112 0.000 2.335 101 W HA -0.134 3.783 4.660 -1.239 0.000 0.311 101 W C 2.436 178.909 176.519 -0.077 0.000 1.213 101 W CA 2.182 59.502 57.345 -0.043 0.000 1.274 101 W CB -0.375 29.115 29.460 0.050 0.000 1.148 101 W HN 0.040 nan 8.180 nan 0.000 0.498 102 A N -0.120 122.701 122.820 0.002 0.000 1.986 102 A HA -0.200 3.370 4.320 -1.249 0.000 0.220 102 A C 1.784 179.226 177.584 -0.238 0.000 1.171 102 A CA 1.691 53.619 52.037 -0.181 0.000 0.640 102 A CB -0.956 17.979 19.000 -0.109 0.000 0.811 102 A HN 0.306 nan 8.150 nan 0.000 0.451 103 L N -0.367 120.753 121.223 -0.172 0.000 2.551 103 L HA -0.046 3.545 4.340 -1.249 0.000 0.228 103 L C 2.002 178.771 176.870 -0.168 0.000 1.153 103 L CA 2.034 56.788 54.840 -0.144 0.000 0.851 103 L CB -0.596 41.406 42.059 -0.096 0.000 0.959 103 L HN 0.736 nan 8.230 nan 0.000 0.451 104 K N -2.937 117.313 120.400 -0.249 0.000 2.483 104 K HA 0.177 3.748 4.320 -1.249 0.000 0.206 104 K C 0.150 176.559 176.600 -0.318 0.000 1.086 104 K CA -0.425 55.720 56.287 -0.237 0.000 1.052 104 K CB 0.575 32.963 32.500 -0.187 0.000 0.904 104 K HN -0.018 nan 8.250 nan 0.000 0.557 105 Q N 2.259 121.796 119.800 -0.439 0.000 2.340 105 Q HA 0.146 3.737 4.340 -1.249 0.000 0.249 105 Q C -1.634 174.204 176.000 -0.270 0.000 0.957 105 Q CA -2.127 53.409 55.803 -0.444 0.000 0.882 105 Q CB 0.879 29.255 28.738 -0.604 0.000 1.235 105 Q HN 0.066 nan 8.270 nan 0.000 0.439 106 P HA -0.040 nan 4.420 nan 0.000 0.237 106 P C -0.707 176.247 177.300 -0.577 0.000 1.178 106 P CA 0.811 63.678 63.100 -0.387 0.000 0.766 106 P CB 0.421 31.869 31.700 -0.420 0.000 0.876 107 H N -0.700 118.348 119.070 -0.037 0.000 2.840 107 H HA 0.310 4.117 4.556 -1.249 0.000 0.340 107 H C -0.188 175.165 175.328 0.041 0.000 1.004 107 H CA -1.037 55.020 56.048 0.015 0.000 1.288 107 H CB 1.353 31.142 29.762 0.044 0.000 1.607 107 H HN -0.241 nan 8.280 nan 0.000 0.522 108 K N 2.612 123.096 120.400 0.140 0.000 2.359 108 K HA -0.066 3.505 4.320 -1.249 0.000 0.256 108 K C -0.986 175.704 176.600 0.150 0.000 1.194 108 K CA 0.200 56.549 56.287 0.103 0.000 1.234 108 K CB -0.270 32.297 32.500 0.112 0.000 0.776 108 K HN 0.323 nan 8.250 nan 0.000 0.504 109 V N 5.543 125.497 119.914 0.066 0.000 2.481 109 V HA 0.253 3.624 4.120 -1.249 0.000 0.286 109 V C -0.252 175.819 176.094 -0.038 0.000 1.042 109 V CA -0.803 61.543 62.300 0.076 0.000 0.928 109 V CB 1.766 33.600 31.823 0.019 0.000 0.986 109 V HN 0.536 nan 8.190 nan 0.000 0.462 110 V N 6.964 126.821 119.914 -0.095 0.000 2.276 110 V HA 0.304 3.674 4.120 -1.249 0.000 0.268 110 V C -2.470 173.496 176.094 -0.212 0.000 1.032 110 V CA -1.741 60.371 62.300 -0.313 0.000 0.810 110 V CB 1.209 32.486 31.823 -0.910 0.000 1.060 110 V HN 0.759 nan 8.190 nan 0.000 0.446 111 P HA 0.303 nan 4.420 nan 0.000 0.276 111 P C -0.873 176.506 177.300 0.131 0.000 1.235 111 P CA -0.243 62.834 63.100 -0.039 0.000 0.772 111 P CB 0.790 32.358 31.700 -0.219 0.000 0.871 112 L N 3.613 124.967 121.223 0.218 0.000 2.353 112 L HA 0.374 3.965 4.340 -1.249 0.000 0.270 112 L C 0.409 177.329 176.870 0.082 0.000 1.003 112 L CA -0.710 54.208 54.840 0.130 0.000 0.862 112 L CB 1.087 43.206 42.059 0.100 0.000 1.221 112 L HN 0.237 nan 8.230 nan 0.000 0.430 113 K N 2.505 122.744 120.400 -0.269 0.000 2.298 113 K HA 0.701 4.272 4.320 -1.249 0.000 0.280 113 K C 0.293 176.682 176.600 -0.351 0.000 1.032 113 K CA 0.600 56.421 56.287 -0.777 0.000 0.958 113 K CB 0.693 32.287 32.500 -1.510 0.000 0.978 113 K HN 0.734 nan 8.250 nan 0.000 0.472 114 G N 1.999 110.646 108.800 -0.255 0.000 2.354 114 G HA2 -0.007 3.203 3.960 -1.249 0.000 0.582 114 G HA3 -0.007 3.203 3.960 -1.249 0.000 0.582 114 G C -1.418 173.432 174.900 -0.083 0.000 1.316 114 G CA -0.905 44.104 45.100 -0.151 0.000 0.995 114 G HN 0.567 nan 8.290 nan 0.000 0.573 115 L N 1.352 122.516 121.223 -0.099 0.000 2.371 115 L HA 0.259 3.850 4.340 -1.249 0.000 0.272 115 L C 2.168 178.984 176.870 -0.090 0.000 1.124 115 L CA -0.624 54.137 54.840 -0.132 0.000 0.816 115 L CB 0.814 42.734 42.059 -0.232 0.000 1.129 115 L HN 0.891 nan 8.230 nan 0.000 0.448 116 W N 1.429 122.696 121.300 -0.054 0.000 2.387 116 W HA -0.139 3.767 4.660 -1.257 0.000 0.272 116 W C 0.883 177.372 176.519 -0.050 0.000 1.224 116 W CA 0.461 57.756 57.345 -0.083 0.000 1.210 116 W CB -0.339 29.014 29.460 -0.178 0.000 1.125 116 W HN 0.643 nan 8.180 nan 0.000 0.572 117 E N 1.253 121.083 120.200 -0.617 0.000 2.150 117 E HA -0.214 3.387 4.350 -1.249 0.000 0.193 117 E C 2.241 178.762 176.600 -0.133 0.000 0.985 117 E CA 2.416 58.451 56.400 -0.608 0.000 0.814 117 E CB -0.250 29.000 29.700 -0.750 0.000 0.752 117 E HN 0.580 nan 8.360 nan 0.000 0.466 118 E N -0.350 119.785 120.200 -0.107 0.000 2.244 118 E HA 0.013 3.614 4.350 -1.249 0.000 0.196 118 E C 2.049 178.653 176.600 0.007 0.000 0.939 118 E CA 0.497 56.874 56.400 -0.037 0.000 0.884 118 E CB -0.006 29.656 29.700 -0.063 0.000 0.850 118 E HN 0.077 nan 8.360 nan 0.000 0.481 119 V N 2.318 122.241 119.914 0.015 0.000 2.323 119 V HA -0.157 3.214 4.120 -1.249 0.000 0.244 119 V C 2.674 178.807 176.094 0.065 0.000 1.041 119 V CA 1.816 64.144 62.300 0.046 0.000 1.025 119 V CB -0.699 31.159 31.823 0.059 0.000 0.656 119 V HN 0.371 nan 8.190 nan 0.000 0.451 120 A N 0.857 123.696 122.820 0.031 0.000 1.917 120 A HA -0.165 3.405 4.320 -1.249 0.000 0.219 120 A C 0.458 178.007 177.584 -0.059 0.000 1.182 120 A CA 2.261 54.221 52.037 -0.128 0.000 0.633 120 A CB -2.015 16.628 19.000 -0.595 0.000 0.819 120 A HN 0.545 nan 8.150 nan 0.000 0.448 121 P HA -0.109 nan 4.420 nan 0.000 0.226 121 P C 1.342 178.720 177.300 0.130 0.000 1.146 121 P CA 1.792 65.015 63.100 0.205 0.000 0.773 121 P CB -0.250 31.572 31.700 0.203 0.000 0.772 122 T N -4.803 109.812 114.554 0.101 0.000 3.060 122 T HA 0.121 3.721 4.350 -1.249 0.000 0.249 122 T C 0.565 175.327 174.700 0.104 0.000 1.079 122 T CA -0.035 62.118 62.100 0.089 0.000 1.013 122 T CB -0.401 68.512 68.868 0.075 0.000 0.975 122 T HN -0.233 nan 8.240 nan 0.000 0.518 123 L N 3.594 124.897 121.223 0.134 0.000 2.350 123 L HA 0.535 4.126 4.340 -1.249 0.000 0.275 123 L C -2.044 174.864 176.870 0.063 0.000 1.099 123 L CA -2.635 52.289 54.840 0.141 0.000 0.808 123 L CB 0.830 43.056 42.059 0.278 0.000 1.149 123 L HN 0.117 nan 8.230 nan 0.000 0.442 124 P HA 0.141 nan 4.420 nan 0.000 0.278 124 P C -0.758 176.551 177.300 0.015 0.000 1.238 124 P CA -0.640 62.426 63.100 -0.057 0.000 0.794 124 P CB 0.700 32.313 31.700 -0.145 0.000 0.955 125 D N 0.928 121.350 120.400 0.037 0.000 2.443 125 D HA 0.168 4.059 4.640 -1.249 0.000 0.234 125 D C 1.360 177.680 176.300 0.034 0.000 1.172 125 D CA 1.496 55.525 54.000 0.048 0.000 0.878 125 D CB -0.280 40.539 40.800 0.031 0.000 1.204 125 D HN 0.642 nan 8.370 nan 0.000 0.453 126 G N 1.010 109.825 108.800 0.025 0.000 2.424 126 G HA2 -0.348 2.863 3.960 -1.249 0.000 0.290 126 G HA3 -0.348 2.863 3.960 -1.249 0.000 0.290 126 G C 0.661 175.519 174.900 -0.070 0.000 0.912 126 G CA 1.193 46.282 45.100 -0.017 0.000 1.142 126 G HN 0.726 nan 8.290 nan 0.000 0.501 127 H N -1.138 117.777 119.070 -0.258 0.000 2.592 127 H HA 0.459 4.265 4.556 -1.250 0.000 0.265 127 H C 0.541 175.263 175.328 -1.011 0.000 0.955 127 H CA 0.283 55.934 56.048 -0.662 0.000 1.175 127 H CB 0.208 29.421 29.762 -0.915 0.000 1.433 127 H HN 0.394 nan 8.280 nan 0.000 0.537 128 F N -0.523 119.331 119.950 -0.159 0.000 2.546 128 F HA 0.254 4.034 4.527 -1.244 0.000 0.320 128 F C 0.885 176.614 175.800 -0.120 0.000 1.076 128 F CA -0.999 56.894 58.000 -0.180 0.000 0.928 128 F CB 1.692 40.622 39.000 -0.117 0.000 1.189 128 F HN -0.046 nan 8.300 nan 0.000 0.465 129 D N 1.084 121.515 120.400 0.052 0.000 2.333 129 D HA 0.181 4.072 4.640 -1.249 0.000 0.208 129 D C 0.639 176.972 176.300 0.055 0.000 0.984 129 D CA 0.663 54.673 54.000 0.016 0.000 0.873 129 D CB 0.728 41.514 40.800 -0.024 0.000 0.935 129 D HN 0.658 nan 8.370 nan 0.000 0.521 130 G N 0.329 109.191 108.800 0.104 0.000 2.732 130 G HA2 0.558 3.768 3.960 -1.249 0.000 0.296 130 G HA3 0.558 3.768 3.960 -1.249 0.000 0.296 130 G C -1.435 173.514 174.900 0.083 0.000 1.448 130 G CA -0.585 44.563 45.100 0.081 0.000 0.911 130 G HN -0.030 nan 8.290 nan 0.000 0.528 131 I N 1.006 121.622 120.570 0.077 0.000 2.608 131 I HA 0.492 3.913 4.170 -1.249 0.000 0.295 131 I C -1.246 174.927 176.117 0.093 0.000 1.049 131 I CA -1.077 60.261 61.300 0.062 0.000 1.063 131 I CB 2.398 40.469 38.000 0.119 0.000 1.248 131 I HN 0.349 nan 8.210 nan 0.000 0.424 132 L N 7.304 128.567 121.223 0.066 0.000 2.372 132 L HA 0.427 4.017 4.340 -1.249 0.000 0.274 132 L C -1.917 175.001 176.870 0.081 0.000 0.988 132 L CA -0.419 54.468 54.840 0.079 0.000 0.833 132 L CB 1.059 43.153 42.059 0.059 0.000 1.236 132 L HN 0.546 nan 8.230 nan 0.000 0.410 133 Y N 4.546 124.807 120.300 -0.065 0.000 2.526 133 Y HA 0.344 4.159 4.550 -1.225 0.000 0.328 133 Y C -0.575 175.272 175.900 -0.089 0.000 0.995 133 Y CA -0.897 57.092 58.100 -0.186 0.000 1.304 133 Y CB 1.109 39.385 38.460 -0.307 0.000 1.096 133 Y HN 0.712 nan 8.280 nan 0.000 0.499 134 D N 4.983 125.371 120.400 -0.019 0.000 2.468 134 D HA 0.036 3.927 4.640 -1.249 0.000 0.218 134 D C 0.004 176.185 176.300 -0.198 0.000 1.155 134 D CA 0.178 54.101 54.000 -0.128 0.000 0.924 134 D CB 0.711 41.496 40.800 -0.025 0.000 1.029 134 D HN 0.492 nan 8.370 nan 0.000 0.515 135 T N 2.986 117.149 114.554 -0.651 0.000 2.901 135 T HA 0.191 3.792 4.350 -1.249 0.000 0.301 135 T C -0.491 174.079 174.700 -0.217 0.000 1.012 135 T CA -0.065 61.616 62.100 -0.699 0.000 1.135 135 T CB 0.160 68.326 68.868 -1.171 0.000 0.936 135 T HN 0.300 nan 8.240 nan 0.000 0.539 136 Y N 5.881 126.029 120.300 -0.254 0.000 2.555 136 Y HA 0.335 4.244 4.550 -1.070 0.000 0.326 136 Y C -1.653 174.098 175.900 -0.249 0.000 0.984 136 Y CA -2.371 55.574 58.100 -0.258 0.000 1.298 136 Y CB 1.451 39.817 38.460 -0.156 0.000 1.094 136 Y HN 0.635 nan 8.280 nan 0.000 0.500 137 P HA -0.006 nan 4.420 nan 0.000 0.268 137 P C 0.176 177.252 177.300 -0.374 0.000 1.208 137 P CA 0.205 62.983 63.100 -0.536 0.000 0.777 137 P CB 1.487 32.667 31.700 -0.866 0.000 0.875 138 L N 0.810 121.800 121.223 -0.388 0.000 2.187 138 L HA 0.118 3.708 4.340 -1.249 0.000 0.197 138 L C 1.543 178.460 176.870 0.077 0.000 1.090 138 L CA 0.645 55.408 54.840 -0.128 0.000 0.781 138 L CB -1.388 40.568 42.059 -0.172 0.000 0.956 138 L HN 0.425 nan 8.230 nan 0.000 0.463 139 S N -0.032 115.718 115.700 0.084 0.000 2.730 139 S HA 0.204 3.925 4.470 -1.249 0.000 0.284 139 S C 0.660 175.462 174.600 0.337 0.000 1.153 139 S CA -0.357 57.938 58.200 0.158 0.000 0.995 139 S CB 1.464 64.714 63.200 0.083 0.000 1.058 139 S HN 0.430 nan 8.310 nan 0.000 0.552 140 E N -0.228 120.038 120.200 0.109 0.000 2.442 140 E HA 0.021 3.622 4.350 -1.249 0.000 0.195 140 E C 0.572 177.195 176.600 0.037 0.000 1.030 140 E CA 0.412 56.772 56.400 -0.067 0.000 0.869 140 E CB -0.332 29.124 29.700 -0.408 0.000 0.857 140 E HN 0.905 nan 8.360 nan 0.000 0.505 141 E N 0.719 120.961 120.200 0.071 0.000 2.336 141 E HA 0.161 3.762 4.350 -1.249 0.000 0.214 141 E C 0.470 177.148 176.600 0.129 0.000 1.144 141 E CA -0.034 56.415 56.400 0.082 0.000 1.294 141 E CB 0.840 30.573 29.700 0.056 0.000 1.263 141 E HN -0.013 nan 8.360 nan 0.000 0.439 142 T N -1.520 113.139 114.554 0.174 0.000 3.419 142 T HA -0.036 3.565 4.350 -1.249 0.000 0.291 142 T C 0.358 175.175 174.700 0.195 0.000 0.865 142 T CA -0.390 61.825 62.100 0.193 0.000 0.861 142 T CB -0.457 68.517 68.868 0.176 0.000 1.229 142 T HN 0.500 nan 8.240 nan 0.000 0.727 143 W N 2.035 123.265 121.300 -0.118 0.000 2.269 143 W HA -0.286 3.617 4.660 -1.261 0.000 0.336 143 W C 1.403 177.804 176.519 -0.197 0.000 1.333 143 W CA 1.847 59.039 57.345 -0.256 0.000 1.299 143 W CB -0.234 28.922 29.460 -0.507 0.000 1.126 143 W HN 0.458 nan 8.180 nan 0.000 0.474 144 H N -1.564 117.671 119.070 0.274 0.000 2.539 144 H HA 0.066 3.866 4.556 -1.260 0.000 0.269 144 H C 1.731 177.174 175.328 0.193 0.000 0.980 144 H CA 1.627 57.797 56.048 0.204 0.000 1.152 144 H CB -0.187 29.741 29.762 0.276 0.000 1.407 144 H HN 0.216 nan 8.280 nan 0.000 0.564 145 T N -4.310 110.405 114.554 0.267 0.000 2.986 145 T HA -0.037 3.564 4.350 -1.249 0.000 0.264 145 T C 1.586 176.387 174.700 0.169 0.000 0.964 145 T CA -0.101 62.186 62.100 0.312 0.000 0.895 145 T CB -0.078 69.011 68.868 0.370 0.000 1.163 145 T HN 0.153 nan 8.240 nan 0.000 0.517 146 H N 3.249 122.329 119.070 0.018 0.000 2.267 146 H HA -0.218 3.586 4.556 -1.253 0.000 0.291 146 H C 2.449 177.783 175.328 0.010 0.000 1.094 146 H CA 2.935 59.003 56.048 0.034 0.000 1.227 146 H CB -0.197 29.552 29.762 -0.021 0.000 1.351 146 H HN 0.527 nan 8.280 nan 0.000 0.483 147 Q N -0.153 119.459 119.800 -0.313 0.000 2.268 147 Q HA -0.221 3.370 4.340 -1.249 0.000 0.210 147 Q C 1.854 177.661 176.000 -0.322 0.000 0.988 147 Q CA 1.903 57.454 55.803 -0.420 0.000 0.883 147 Q CB -1.082 27.233 28.738 -0.705 0.000 0.911 147 Q HN 0.651 nan 8.270 nan 0.000 0.430 148 F N 1.263 121.199 119.950 -0.023 0.000 2.802 148 F HA 0.049 3.836 4.527 -1.234 0.000 0.300 148 F C 1.575 177.384 175.800 0.015 0.000 1.168 148 F CA -0.001 57.989 58.000 -0.016 0.000 1.433 148 F CB -0.014 38.988 39.000 0.004 0.000 1.115 148 F HN 0.108 nan 8.300 nan 0.000 0.582 149 N N 0.082 118.876 118.700 0.156 0.000 2.290 149 N HA -0.124 3.866 4.740 -1.249 0.000 0.179 149 N C 1.598 177.205 175.510 0.162 0.000 1.016 149 N CA 0.843 54.025 53.050 0.219 0.000 0.871 149 N CB -0.468 38.215 38.487 0.326 0.000 0.987 149 N HN 0.308 nan 8.380 nan 0.000 0.431 150 F N 1.283 121.044 119.950 -0.315 0.000 2.219 150 F HA 0.209 3.991 4.527 -1.242 0.000 0.294 150 F C 1.920 177.549 175.800 -0.285 0.000 1.086 150 F CA 0.571 58.108 58.000 -0.772 0.000 1.330 150 F CB -0.139 37.877 39.000 -1.640 0.000 1.047 150 F HN -0.149 nan 8.300 nan 0.000 0.495 151 I N 0.850 121.374 120.570 -0.076 0.000 2.113 151 I HA -0.314 3.107 4.170 -1.249 0.000 0.238 151 I C 2.387 178.493 176.117 -0.019 0.000 1.070 151 I CA 1.591 62.882 61.300 -0.015 0.000 1.332 151 I CB -0.572 37.540 38.000 0.186 0.000 1.044 151 I HN 0.068 nan 8.210 nan 0.000 0.402 152 K N 0.121 120.538 120.400 0.029 0.000 2.063 152 K HA -0.145 3.426 4.320 -1.249 0.000 0.208 152 K C 2.079 178.598 176.600 -0.134 0.000 1.048 152 K CA 1.984 58.255 56.287 -0.027 0.000 0.928 152 K CB -0.277 32.223 32.500 -0.000 0.000 0.713 152 K HN 0.391 nan 8.250 nan 0.000 0.442 153 T N -0.620 113.805 114.554 -0.215 0.000 2.937 153 T HA -0.029 3.572 4.350 -1.249 0.000 0.260 153 T C 1.238 175.562 174.700 -0.627 0.000 1.051 153 T CA 1.175 63.026 62.100 -0.417 0.000 1.141 153 T CB -0.064 68.509 68.868 -0.492 0.000 0.879 153 T HN 0.376 nan 8.240 nan 0.000 0.459 154 H N -0.095 118.744 119.070 -0.384 0.000 2.545 154 H HA 0.571 4.377 4.556 -1.250 0.000 0.251 154 H C 2.413 177.457 175.328 -0.474 0.000 0.934 154 H CA 0.303 56.074 56.048 -0.462 0.000 1.116 154 H CB -0.221 29.138 29.762 -0.671 0.000 1.439 154 H HN 0.258 nan 8.280 nan 0.000 0.445 155 A N 1.323 123.804 122.820 -0.565 0.000 1.869 155 A HA -0.276 3.295 4.320 -1.249 0.000 0.218 155 A C 2.035 179.667 177.584 0.079 0.000 1.203 155 A CA 2.094 54.013 52.037 -0.196 0.000 0.638 155 A CB -1.144 17.861 19.000 0.009 0.000 0.831 155 A HN 0.405 nan 8.150 nan 0.000 0.450 156 F N 1.334 121.253 119.950 -0.051 0.000 2.091 156 F HA -0.277 3.500 4.527 -1.251 0.000 0.299 156 F C 2.639 178.364 175.800 -0.124 0.000 1.103 156 F CA 2.476 60.355 58.000 -0.203 0.000 1.228 156 F CB -0.168 38.566 39.000 -0.445 0.000 0.984 156 F HN 0.372 nan 8.300 nan 0.000 0.477 157 R N -0.012 120.554 120.500 0.111 0.000 2.115 157 R HA -0.038 3.553 4.340 -1.249 0.000 0.226 157 R C 1.861 178.185 176.300 0.040 0.000 1.100 157 R CA 1.620 57.761 56.100 0.069 0.000 0.980 157 R CB -0.967 29.378 30.300 0.074 0.000 0.875 157 R HN 0.350 nan 8.270 nan 0.000 0.445 158 L N 1.147 122.411 121.223 0.069 0.000 2.478 158 L HA 0.137 3.728 4.340 -1.249 0.000 0.223 158 L C 0.669 177.653 176.870 0.190 0.000 1.140 158 L CA 0.167 55.115 54.840 0.180 0.000 0.842 158 L CB -0.132 42.060 42.059 0.222 0.000 0.953 158 L HN 0.125 nan 8.230 nan 0.000 0.452 159 L N 0.366 121.624 121.223 0.059 0.000 2.326 159 L HA 0.212 3.803 4.340 -1.249 0.000 0.278 159 L C 0.356 177.201 176.870 -0.042 0.000 1.092 159 L CA -0.224 54.636 54.840 0.034 0.000 0.810 159 L CB 1.059 43.125 42.059 0.012 0.000 1.153 159 L HN 0.008 nan 8.230 nan 0.000 0.439 160 K N 3.216 123.595 120.400 -0.036 0.000 2.168 160 K HA 0.287 3.857 4.320 -1.249 0.000 0.258 160 K C -2.320 174.233 176.600 -0.078 0.000 1.010 160 K CA -1.621 54.623 56.287 -0.073 0.000 0.929 160 K CB 0.404 32.854 32.500 -0.083 0.000 0.998 160 K HN 0.250 nan 8.250 nan 0.000 0.479 161 P HA -0.049 nan 4.420 nan 0.000 0.264 161 P C 0.445 177.705 177.300 -0.067 0.000 1.193 161 P CA 0.804 63.839 63.100 -0.107 0.000 0.763 161 P CB 0.532 32.148 31.700 -0.139 0.000 0.810 162 G N 1.911 110.690 108.800 -0.036 0.000 2.199 162 G HA2 -0.181 3.030 3.960 -1.249 0.000 0.254 162 G HA3 -0.181 3.030 3.960 -1.249 0.000 0.254 162 G C 0.660 175.563 174.900 0.005 0.000 0.982 162 G CA -0.160 44.936 45.100 -0.007 0.000 0.632 162 G HN 0.889 nan 8.290 nan 0.000 0.529 163 G N -0.329 108.473 108.800 0.003 0.000 2.614 163 G HA2 0.490 3.701 3.960 -1.249 0.000 0.239 163 G HA3 0.490 3.701 3.960 -1.249 0.000 0.239 163 G C -0.126 174.802 174.900 0.047 0.000 1.240 163 G CA 0.366 45.479 45.100 0.022 0.000 0.842 163 G HN 1.175 nan 8.290 nan 0.000 0.584 164 I N 0.698 121.297 120.570 0.048 0.000 2.474 164 I HA 0.600 4.021 4.170 -1.249 0.000 0.294 164 I C -0.902 175.255 176.117 0.067 0.000 1.005 164 I CA -1.166 60.162 61.300 0.047 0.000 1.113 164 I CB 1.835 39.851 38.000 0.027 0.000 1.289 164 I HN 0.394 nan 8.210 nan 0.000 0.436 165 L N 7.462 128.723 121.223 0.063 0.000 2.325 165 L HA 0.665 4.256 4.340 -1.249 0.000 0.281 165 L C -0.812 176.143 176.870 0.140 0.000 1.004 165 L CA 0.304 55.211 54.840 0.111 0.000 0.823 165 L CB 1.721 43.846 42.059 0.110 0.000 1.236 165 L HN 0.670 nan 8.230 nan 0.000 0.415 166 T N 4.158 118.811 114.554 0.166 0.000 2.887 166 T HA 0.771 4.372 4.350 -1.249 0.000 0.288 166 T C -1.227 173.628 174.700 0.259 0.000 1.021 166 T CA -0.116 62.076 62.100 0.154 0.000 1.000 166 T CB 0.789 69.681 68.868 0.039 0.000 1.034 166 T HN 0.689 nan 8.240 nan 0.000 0.467 167 Y N 0.689 121.056 120.300 0.112 0.000 2.853 167 Y HA 0.760 4.556 4.550 -1.256 0.000 0.326 167 Y C -1.134 174.792 175.900 0.042 0.000 1.384 167 Y CA -1.509 56.621 58.100 0.049 0.000 1.077 167 Y CB 0.519 39.024 38.460 0.074 0.000 1.395 167 Y HN 0.988 nan 8.280 nan 0.000 0.451 168 C N 1.068 120.261 119.300 -0.179 0.000 3.289 168 C HA 0.619 4.330 4.460 -1.249 0.000 0.354 168 C C -2.072 172.420 174.990 -0.830 0.000 1.201 168 C CA -0.845 57.778 59.018 -0.659 0.000 1.199 168 C CB 1.382 28.960 27.740 -0.271 0.000 1.511 168 C HN 1.104 nan 8.230 nan 0.000 0.506 169 N N 1.992 119.773 118.700 -1.530 0.000 2.750 169 N HA 0.344 4.335 4.740 -1.249 0.000 0.253 169 N C 0.433 175.315 175.510 -1.046 0.000 1.408 169 N CA -0.526 51.863 53.050 -1.101 0.000 0.780 169 N CB 0.714 38.662 38.487 -0.897 0.000 1.191 169 N HN 0.720 nan 8.380 nan 0.000 0.511 170 L N 1.185 122.047 121.223 -0.601 0.000 2.013 170 L HA -0.140 3.450 4.340 -1.249 0.000 0.212 170 L C 2.656 179.637 176.870 0.185 0.000 1.073 170 L CA 2.220 57.002 54.840 -0.096 0.000 0.753 170 L CB -1.311 40.723 42.059 -0.041 0.000 0.890 170 L HN 0.674 nan 8.230 nan 0.000 0.432 171 T N -4.550 109.949 114.554 -0.091 0.000 2.788 171 T HA -0.190 3.410 4.350 -1.249 0.000 0.268 171 T C 2.147 177.016 174.700 0.281 0.000 1.044 171 T CA 1.538 63.724 62.100 0.143 0.000 1.139 171 T CB -0.580 68.252 68.868 -0.060 0.000 0.867 171 T HN 0.311 nan 8.240 nan 0.000 0.454 172 S N -0.307 115.412 115.700 0.033 0.000 2.357 172 S HA -0.068 3.652 4.470 -1.249 0.000 0.221 172 S C 1.792 176.708 174.600 0.525 0.000 1.031 172 S CA 0.895 59.308 58.200 0.354 0.000 0.982 172 S CB -0.795 62.522 63.200 0.195 0.000 0.853 172 S HN 0.694 nan 8.310 nan 0.000 0.458 173 W N 1.867 123.290 121.300 0.205 0.000 2.425 173 W HA 0.286 4.224 4.660 -1.203 0.000 0.277 173 W C 2.616 179.173 176.519 0.062 0.000 1.231 173 W CA 0.178 57.613 57.345 0.149 0.000 1.248 173 W CB -1.547 28.040 29.460 0.212 0.000 1.117 173 W HN 0.515 nan 8.180 nan 0.000 0.568 174 G N -0.298 108.729 108.800 0.379 0.000 2.421 174 G HA2 -0.201 3.009 3.960 -1.249 0.000 0.217 174 G HA3 -0.201 3.009 3.960 -1.249 0.000 0.217 174 G C 1.452 176.406 174.900 0.090 0.000 1.143 174 G CA 0.835 45.965 45.100 0.051 0.000 0.784 174 G HN 0.292 nan 8.290 nan 0.000 0.541 175 E N -0.511 119.846 120.200 0.263 0.000 2.016 175 E HA -0.035 3.566 4.350 -1.249 0.000 0.190 175 E C 2.444 179.134 176.600 0.151 0.000 0.985 175 E CA 0.368 56.919 56.400 0.253 0.000 0.802 175 E CB -0.089 29.891 29.700 0.467 0.000 0.762 175 E HN 0.186 nan 8.360 nan 0.000 0.448 176 L N 0.433 121.751 121.223 0.158 0.000 2.079 176 L HA -0.171 3.419 4.340 -1.249 0.000 0.210 176 L C 2.092 179.014 176.870 0.086 0.000 1.081 176 L CA 1.535 56.443 54.840 0.113 0.000 0.752 176 L CB -0.460 41.668 42.059 0.115 0.000 0.896 176 L HN 0.328 nan 8.230 nan 0.000 0.433 177 M N -1.332 118.234 119.600 -0.057 0.000 2.595 177 M HA -0.060 3.671 4.480 -1.249 0.000 0.248 177 M C 1.991 178.205 176.300 -0.143 0.000 1.119 177 M CA 0.778 55.921 55.300 -0.262 0.000 1.079 177 M CB -0.733 31.512 32.600 -0.592 0.000 1.472 177 M HN 0.245 nan 8.290 nan 0.000 0.501 178 K N -0.097 120.272 120.400 -0.053 0.000 2.128 178 K HA -0.031 3.540 4.320 -1.249 0.000 0.202 178 K C 1.769 178.366 176.600 -0.004 0.000 1.050 178 K CA 1.440 57.721 56.287 -0.010 0.000 0.966 178 K CB 0.410 32.914 32.500 0.007 0.000 0.759 178 K HN 0.259 nan 8.250 nan 0.000 0.454 179 S N 0.023 115.714 115.700 -0.015 0.000 3.036 179 S HA 0.172 3.893 4.470 -1.249 0.000 0.194 179 S C 1.642 176.182 174.600 -0.100 0.000 0.797 179 S CA -0.473 57.704 58.200 -0.039 0.000 0.822 179 S CB -0.353 62.830 63.200 -0.029 0.000 0.810 179 S HN 0.017 nan 8.310 nan 0.000 0.629 180 K N 1.053 121.356 120.400 -0.161 0.000 2.059 180 K HA -0.023 3.547 4.320 -1.249 0.000 0.212 180 K C -0.043 176.183 176.600 -0.623 0.000 1.050 180 K CA 1.494 57.526 56.287 -0.425 0.000 0.927 180 K CB -0.355 31.809 32.500 -0.560 0.000 0.714 180 K HN 0.524 nan 8.250 nan 0.000 0.447 181 Y N -1.250 118.984 120.300 -0.109 0.000 2.549 181 Y HA 0.126 3.925 4.550 -1.253 0.000 0.339 181 Y C 1.439 177.256 175.900 -0.138 0.000 1.053 181 Y CA -0.581 57.442 58.100 -0.128 0.000 1.105 181 Y CB 1.819 40.172 38.460 -0.179 0.000 1.258 181 Y HN 0.010 nan 8.280 nan 0.000 0.478 182 T N -4.142 110.464 114.554 0.086 0.000 2.958 182 T HA 0.115 3.715 4.350 -1.249 0.000 0.256 182 T C -0.269 174.528 174.700 0.163 0.000 0.983 182 T CA 0.034 62.206 62.100 0.121 0.000 0.924 182 T CB 0.244 69.182 68.868 0.117 0.000 1.136 182 T HN 0.551 nan 8.240 nan 0.000 0.506 183 D N 0.744 121.191 120.400 0.079 0.000 2.381 183 D HA 0.290 4.181 4.640 -1.249 0.000 0.235 183 D C 0.770 177.021 176.300 -0.083 0.000 1.068 183 D CA -0.584 53.456 54.000 0.068 0.000 0.832 183 D CB 1.886 42.722 40.800 0.061 0.000 1.101 183 D HN 0.146 nan 8.370 nan 0.000 0.515 184 I N 3.406 123.921 120.570 -0.091 0.000 2.361 184 I HA -0.240 3.180 4.170 -1.249 0.000 0.251 184 I C 2.203 178.199 176.117 -0.203 0.000 1.133 184 I CA 1.705 62.870 61.300 -0.226 0.000 1.413 184 I CB 0.240 38.202 38.000 -0.065 0.000 1.073 184 I HN 0.548 nan 8.210 nan 0.000 0.424 185 T N -2.061 112.424 114.554 -0.116 0.000 3.067 185 T HA 0.167 3.767 4.350 -1.249 0.000 0.261 185 T C 1.785 176.436 174.700 -0.081 0.000 1.110 185 T CA 0.571 62.606 62.100 -0.109 0.000 1.113 185 T CB -0.222 68.595 68.868 -0.085 0.000 0.917 185 T HN 0.301 nan 8.240 nan 0.000 0.499 186 A N 2.387 125.146 122.820 -0.102 0.000 1.898 186 A HA 0.196 3.766 4.320 -1.249 0.000 0.214 186 A C 2.355 179.761 177.584 -0.295 0.000 1.183 186 A CA 1.566 53.551 52.037 -0.087 0.000 0.622 186 A CB -0.678 18.336 19.000 0.023 0.000 0.824 186 A HN 0.681 nan 8.150 nan 0.000 0.444 187 M N -2.153 117.073 119.600 -0.624 0.000 2.229 187 M HA 0.065 3.796 4.480 -1.249 0.000 0.264 187 M C 1.783 177.697 176.300 -0.643 0.000 1.063 187 M CA 1.889 56.411 55.300 -1.297 0.000 1.114 187 M CB -0.880 30.918 32.600 -1.337 0.000 1.387 187 M HN 0.192 nan 8.290 nan 0.000 0.420 188 F N 0.981 120.618 119.950 -0.521 0.000 2.186 188 F HA -0.043 3.730 4.527 -1.257 0.000 0.299 188 F C 2.253 177.937 175.800 -0.192 0.000 1.090 188 F CA 1.822 59.604 58.000 -0.364 0.000 1.307 188 F CB -0.213 38.574 39.000 -0.355 0.000 1.019 188 F HN 0.246 nan 8.300 nan 0.000 0.489 189 E N 0.672 120.892 120.200 0.032 0.000 2.051 189 E HA -0.190 3.411 4.350 -1.249 0.000 0.192 189 E C 2.108 178.680 176.600 -0.046 0.000 0.991 189 E CA 1.848 58.266 56.400 0.030 0.000 0.799 189 E CB -0.253 29.462 29.700 0.025 0.000 0.748 189 E HN 0.518 nan 8.360 nan 0.000 0.449 190 E N -1.018 119.126 120.200 -0.092 0.000 2.046 190 E HA -0.097 3.503 4.350 -1.249 0.000 0.190 190 E C 1.986 178.553 176.600 -0.054 0.000 0.982 190 E CA 1.684 58.060 56.400 -0.040 0.000 0.800 190 E CB -0.094 29.638 29.700 0.053 0.000 0.756 190 E HN 0.430 nan 8.360 nan 0.000 0.449 191 T N -1.747 112.729 114.554 -0.131 0.000 3.037 191 T HA 0.057 3.657 4.350 -1.249 0.000 0.251 191 T C 1.653 176.341 174.700 -0.020 0.000 1.079 191 T CA 0.144 62.217 62.100 -0.046 0.000 1.067 191 T CB 0.395 69.247 68.868 -0.027 0.000 0.948 191 T HN -0.096 nan 8.240 nan 0.000 0.496 192 Q N 0.550 120.217 119.800 -0.220 0.000 2.499 192 Q HA 0.311 3.902 4.340 -1.249 0.000 0.213 192 Q C 2.603 178.445 176.000 -0.264 0.000 0.929 192 Q CA 0.601 56.269 55.803 -0.225 0.000 0.904 192 Q CB -0.662 27.484 28.738 -0.986 0.000 1.052 192 Q HN 0.390 nan 8.270 nan 0.000 0.589 193 V N 2.905 122.678 119.914 -0.234 0.000 2.250 193 V HA -0.235 3.136 4.120 -1.249 0.000 0.250 193 V C -0.669 175.368 176.094 -0.095 0.000 1.060 193 V CA 2.516 64.780 62.300 -0.060 0.000 1.030 193 V CB -1.770 30.074 31.823 0.035 0.000 0.643 193 V HN 0.199 nan 8.190 nan 0.000 0.445 194 P HA -0.223 nan 4.420 nan 0.000 0.216 194 P C 1.611 178.784 177.300 -0.210 0.000 1.154 194 P CA 2.352 65.376 63.100 -0.128 0.000 0.865 194 P CB -0.175 31.461 31.700 -0.107 0.000 0.789 195 A N -1.492 121.073 122.820 -0.425 0.000 1.968 195 A HA -0.098 3.473 4.320 -1.249 0.000 0.217 195 A C 2.032 179.373 177.584 -0.404 0.000 1.169 195 A CA 1.048 52.708 52.037 -0.627 0.000 0.638 195 A CB -1.391 16.677 19.000 -1.555 0.000 0.812 195 A HN 0.054 nan 8.150 nan 0.000 0.446 196 L N -0.791 120.279 121.223 -0.257 0.000 2.046 196 L HA -0.091 3.500 4.340 -1.249 0.000 0.208 196 L C 2.295 179.289 176.870 0.208 0.000 1.077 196 L CA 1.326 56.220 54.840 0.090 0.000 0.747 196 L CB -1.084 41.063 42.059 0.147 0.000 0.896 196 L HN 0.261 nan 8.230 nan 0.000 0.432 197 L N -0.623 120.647 121.223 0.078 0.000 2.056 197 L HA -0.173 3.417 4.340 -1.249 0.000 0.207 197 L C 2.549 179.405 176.870 -0.023 0.000 1.078 197 L CA 1.447 56.330 54.840 0.072 0.000 0.749 197 L CB -0.890 41.184 42.059 0.026 0.000 0.901 197 L HN 0.359 nan 8.230 nan 0.000 0.433 198 E N -0.581 119.575 120.200 -0.074 0.000 2.160 198 E HA -0.225 3.375 4.350 -1.249 0.000 0.195 198 E C 2.066 178.577 176.600 -0.149 0.000 0.991 198 E CA 1.072 57.403 56.400 -0.116 0.000 0.810 198 E CB -0.018 29.604 29.700 -0.131 0.000 0.742 198 E HN 0.465 nan 8.360 nan 0.000 0.466 199 A N -0.542 122.221 122.820 -0.096 0.000 2.172 199 A HA 0.118 3.688 4.320 -1.249 0.000 0.216 199 A C 1.818 179.115 177.584 -0.478 0.000 1.154 199 A CA 1.314 53.278 52.037 -0.122 0.000 0.701 199 A CB -0.304 18.792 19.000 0.160 0.000 0.789 199 A HN 0.507 nan 8.150 nan 0.000 0.465 200 G N -2.629 105.882 108.800 -0.481 0.000 2.284 200 G HA2 -0.155 3.056 3.960 -1.249 0.000 0.201 200 G HA3 -0.155 3.056 3.960 -1.249 0.000 0.201 200 G C 0.145 174.812 174.900 -0.388 0.000 0.998 200 G CA -0.126 44.409 45.100 -0.942 0.000 0.651 200 G HN 0.305 nan 8.290 nan 0.000 0.489 201 F N 1.861 121.923 119.950 0.187 0.000 2.426 201 F HA 0.577 4.356 4.527 -1.247 0.000 0.309 201 F C 1.185 177.071 175.800 0.142 0.000 1.246 201 F CA 0.131 58.323 58.000 0.320 0.000 1.229 201 F CB 0.458 39.624 39.000 0.276 0.000 1.255 201 F HN -0.004 nan 8.300 nan 0.000 0.558 202 Q N 0.243 120.245 119.800 0.336 0.000 2.365 202 Q HA 0.291 3.882 4.340 -1.249 0.000 0.269 202 Q C 0.610 176.700 176.000 0.151 0.000 1.061 202 Q CA -1.069 54.835 55.803 0.169 0.000 0.816 202 Q CB 2.117 30.911 28.738 0.094 0.000 1.325 202 Q HN 0.445 nan 8.270 nan 0.000 0.446 203 R N 2.322 122.883 120.500 0.102 0.000 2.165 203 R HA -0.246 3.345 4.340 -1.249 0.000 0.254 203 R C 1.789 178.138 176.300 0.082 0.000 1.153 203 R CA 2.464 58.617 56.100 0.088 0.000 0.971 203 R CB -0.196 30.139 30.300 0.058 0.000 0.878 203 R HN 0.822 nan 8.270 nan 0.000 0.449 204 E N -0.769 119.472 120.200 0.069 0.000 2.338 204 E HA -0.160 3.440 4.350 -1.249 0.000 0.197 204 E C 0.670 177.314 176.600 0.074 0.000 1.007 204 E CA 1.137 57.571 56.400 0.057 0.000 0.849 204 E CB -0.320 29.403 29.700 0.039 0.000 0.774 204 E HN 0.363 nan 8.360 nan 0.000 0.506 205 N N 1.214 119.982 118.700 0.113 0.000 2.446 205 N HA 0.045 4.036 4.740 -1.249 0.000 0.179 205 N C 0.929 176.487 175.510 0.081 0.000 1.054 205 N CA 0.453 53.583 53.050 0.132 0.000 0.905 205 N CB 0.155 38.795 38.487 0.255 0.000 0.973 205 N HN 0.405 nan 8.380 nan 0.000 0.448 206 I N -0.675 119.944 120.570 0.082 0.000 2.359 206 I HA 0.395 3.816 4.170 -1.249 0.000 0.294 206 I C -0.620 175.515 176.117 0.031 0.000 0.987 206 I CA -0.516 60.824 61.300 0.067 0.000 1.225 206 I CB 1.288 39.378 38.000 0.149 0.000 1.366 206 I HN -0.221 nan 8.210 nan 0.000 0.466 207 C N 3.694 122.980 119.300 -0.023 0.000 3.154 207 C HA 0.931 4.642 4.460 -1.249 0.000 0.312 207 C C -0.155 174.727 174.990 -0.181 0.000 1.349 207 C CA -0.026 58.948 59.018 -0.074 0.000 1.518 207 C CB 2.303 30.014 27.740 -0.048 0.000 1.934 207 C HN 0.953 nan 8.230 nan 0.000 0.462 208 T N -1.007 113.420 114.554 -0.213 0.000 2.916 208 T HA 0.680 4.280 4.350 -1.249 0.000 0.305 208 T C -1.469 173.122 174.700 -0.180 0.000 1.119 208 T CA -0.488 61.426 62.100 -0.311 0.000 1.008 208 T CB 1.766 70.318 68.868 -0.527 0.000 1.129 208 T HN 0.677 nan 8.240 nan 0.000 0.480 209 E N 1.395 121.509 120.200 -0.144 0.000 2.220 209 E HA 0.558 4.158 4.350 -1.249 0.000 0.256 209 E C -1.113 175.469 176.600 -0.031 0.000 0.881 209 E CA -0.741 55.620 56.400 -0.065 0.000 0.766 209 E CB 1.754 31.436 29.700 -0.031 0.000 1.187 209 E HN 0.588 nan 8.360 nan 0.000 0.419 210 V N 5.426 125.326 119.914 -0.023 0.000 2.465 210 V HA 0.412 3.783 4.120 -1.249 0.000 0.279 210 V C 0.249 176.368 176.094 0.042 0.000 1.045 210 V CA -0.334 61.975 62.300 0.014 0.000 0.938 210 V CB 0.920 32.750 31.823 0.012 0.000 0.986 210 V HN 0.691 nan 8.190 nan 0.000 0.467 211 M N 3.805 123.448 119.600 0.072 0.000 2.602 211 M HA 0.936 4.667 4.480 -1.249 0.000 0.312 211 M C -0.500 175.840 176.300 0.067 0.000 1.181 211 M CA -0.707 54.637 55.300 0.073 0.000 0.910 211 M CB 2.215 34.879 32.600 0.106 0.000 1.723 211 M HN 0.519 nan 8.290 nan 0.000 0.459 212 A N 3.410 126.259 122.820 0.049 0.000 2.320 212 A HA 0.754 4.324 4.320 -1.249 0.000 0.287 212 A C -0.889 176.728 177.584 0.055 0.000 1.181 212 A CA -0.555 51.501 52.037 0.033 0.000 0.831 212 A CB 0.407 19.413 19.000 0.011 0.000 1.102 212 A HN 0.913 nan 8.150 nan 0.000 0.513 213 L N 3.895 125.156 121.223 0.063 0.000 2.639 213 L HA 0.327 3.918 4.340 -1.249 0.000 0.264 213 L C -1.423 175.493 176.870 0.077 0.000 0.948 213 L CA -0.556 54.350 54.840 0.111 0.000 0.912 213 L CB 2.129 44.294 42.059 0.177 0.000 1.294 213 L HN 0.455 nan 8.230 nan 0.000 0.412 214 V N 5.216 125.138 119.914 0.014 0.000 2.350 214 V HA 0.375 3.746 4.120 -1.249 0.000 0.276 214 V C -1.943 173.997 176.094 -0.256 0.000 1.028 214 V CA -1.424 60.819 62.300 -0.096 0.000 0.860 214 V CB 1.188 32.953 31.823 -0.097 0.000 0.990 214 V HN 0.605 nan 8.190 nan 0.000 0.453 215 P HA 0.328 nan 4.420 nan 0.000 0.272 215 P C -2.578 174.283 177.300 -0.732 0.000 1.230 215 P CA -1.245 61.150 63.100 -1.176 0.000 0.788 215 P CB -0.192 30.826 31.700 -1.137 0.000 0.949 216 P HA 0.068 nan 4.420 nan 0.000 0.272 216 P C 0.479 177.595 177.300 -0.305 0.000 1.240 216 P CA -0.124 62.730 63.100 -0.409 0.000 0.791 216 P CB 0.276 31.776 31.700 -0.334 0.000 0.978 217 A N 1.737 124.447 122.820 -0.184 0.000 2.019 217 A HA -0.175 3.396 4.320 -1.249 0.000 0.219 217 A C 1.298 178.816 177.584 -0.111 0.000 1.164 217 A CA 1.966 53.924 52.037 -0.132 0.000 0.644 217 A CB -1.136 17.811 19.000 -0.088 0.000 0.805 217 A HN 0.673 nan 8.150 nan 0.000 0.449 218 D N -1.609 118.729 120.400 -0.103 0.000 2.342 218 D HA 0.067 3.958 4.640 -1.249 0.000 0.221 218 D C 0.302 176.569 176.300 -0.055 0.000 1.101 218 D CA -0.413 53.551 54.000 -0.058 0.000 0.837 218 D CB -1.522 39.265 40.800 -0.023 0.000 0.938 218 D HN 0.183 nan 8.370 nan 0.000 0.508 219 C N 2.046 121.264 119.300 -0.136 0.000 2.648 219 C HA 0.142 3.853 4.460 -1.249 0.000 0.406 219 C C 1.811 176.766 174.990 -0.059 0.000 1.406 219 C CA -0.446 58.490 59.018 -0.136 0.000 1.610 219 C CB -0.676 26.845 27.740 -0.366 0.000 2.451 219 C HN 0.307 nan 8.230 nan 0.000 0.608 220 R N 3.386 123.922 120.500 0.061 0.000 2.240 220 R HA -0.021 3.570 4.340 -1.249 0.000 0.203 220 R C 0.810 177.229 176.300 0.198 0.000 1.011 220 R CA 1.227 57.401 56.100 0.124 0.000 1.007 220 R CB -0.130 30.273 30.300 0.172 0.000 0.911 220 R HN 1.016 nan 8.270 nan 0.000 0.468 221 Y N -3.243 117.173 120.300 0.193 0.000 2.453 221 Y HA 0.378 4.868 4.550 -0.100 0.000 0.247 221 Y C -0.321 175.770 175.900 0.318 0.000 1.124 221 Y CA -1.177 57.062 58.100 0.232 0.000 1.243 221 Y CB 0.412 39.007 38.460 0.225 0.000 1.213 221 Y HN -0.140 nan 8.280 nan 0.000 0.523 222 Y N 0.707 120.792 120.300 -0.358 0.000 2.401 222 Y HA 0.668 4.430 4.550 -1.313 0.000 0.330 222 Y C -0.006 175.807 175.900 -0.146 0.000 1.071 222 Y CA -0.852 57.158 58.100 -0.149 0.000 1.049 222 Y CB 2.268 40.651 38.460 -0.127 0.000 1.239 222 Y HN 0.040 nan 8.280 nan 0.000 0.437 223 A N 4.845 127.595 122.820 -0.116 0.000 2.456 223 A HA 0.212 3.783 4.320 -1.249 0.000 0.237 223 A C -0.507 177.073 177.584 -0.006 0.000 1.217 223 A CA -0.131 51.867 52.037 -0.065 0.000 0.962 223 A CB 0.092 19.058 19.000 -0.056 0.000 1.079 223 A HN 0.528 nan 8.150 nan 0.000 0.536 224 F N 2.016 121.819 119.950 -0.246 0.000 2.471 224 F HA 0.350 4.122 4.527 -1.257 0.000 0.353 224 F C -1.368 174.487 175.800 0.091 0.000 1.113 224 F CA -1.705 56.231 58.000 -0.106 0.000 1.262 224 F CB 1.229 40.110 39.000 -0.199 0.000 1.146 224 F HN 0.007 nan 8.300 nan 0.000 0.578 225 P HA -0.054 nan 4.420 nan 0.000 0.249 225 P C -1.325 175.902 177.300 -0.122 0.000 1.241 225 P CA 0.650 63.602 63.100 -0.248 0.000 0.781 225 P CB 0.001 31.501 31.700 -0.334 0.000 1.088 226 Q N -1.099 118.710 119.800 0.015 0.000 2.418 226 Q HA 0.619 4.210 4.340 -1.249 0.000 0.282 226 Q C -0.911 175.277 176.000 0.313 0.000 1.044 226 Q CA -1.143 54.749 55.803 0.149 0.000 0.813 226 Q CB 1.476 30.267 28.738 0.090 0.000 1.428 226 Q HN -0.218 nan 8.270 nan 0.000 0.402 227 M N 1.801 121.477 119.600 0.127 0.000 2.644 227 M HA 0.588 4.319 4.480 -1.249 0.000 0.316 227 M C -0.863 175.470 176.300 0.054 0.000 1.200 227 M CA -0.842 54.439 55.300 -0.031 0.000 0.944 227 M CB 1.735 34.048 32.600 -0.477 0.000 1.691 227 M HN 0.854 nan 8.290 nan 0.000 0.471 228 I N 0.591 121.201 120.570 0.067 0.000 2.465 228 I HA 0.400 3.821 4.170 -1.249 0.000 0.291 228 I C -0.902 175.337 176.117 0.203 0.000 1.014 228 I CA 0.014 61.337 61.300 0.038 0.000 1.093 228 I CB 1.881 39.767 38.000 -0.189 0.000 1.267 228 I HN 0.620 nan 8.210 nan 0.000 0.431 229 T N 8.429 123.039 114.554 0.094 0.000 2.791 229 T HA 0.466 4.067 4.350 -1.249 0.000 0.288 229 T C -2.646 171.989 174.700 -0.108 0.000 0.999 229 T CA -1.166 60.978 62.100 0.073 0.000 0.952 229 T CB 1.278 70.172 68.868 0.043 0.000 0.938 229 T HN 0.326 nan 8.240 nan 0.000 0.444 230 P HA 0.425 nan 4.420 nan 0.000 0.280 230 P C -0.980 176.291 177.300 -0.048 0.000 1.244 230 P CA -0.562 62.438 63.100 -0.166 0.000 0.784 230 P CB 0.577 32.276 31.700 -0.001 0.000 0.913 231 L N 3.479 124.669 121.223 -0.056 0.000 2.366 231 L HA 0.375 3.966 4.340 -1.249 0.000 0.266 231 L C -0.556 176.305 176.870 -0.014 0.000 1.010 231 L CA -0.733 54.094 54.840 -0.022 0.000 0.879 231 L CB 1.419 43.457 42.059 -0.035 0.000 1.228 231 L HN 0.043 nan 8.230 nan 0.000 0.439 232 V N 1.365 121.266 119.914 -0.021 0.000 2.311 232 V HA 0.328 3.699 4.120 -1.249 0.000 0.275 232 V C 0.480 176.510 176.094 -0.108 0.000 1.022 232 V CA -0.283 61.938 62.300 -0.132 0.000 0.830 232 V CB 1.268 32.882 31.823 -0.348 0.000 1.012 232 V HN 0.612 nan 8.190 nan 0.000 0.452 233 T N 4.799 119.352 114.554 -0.002 0.000 2.845 233 T HA 0.362 3.963 4.350 -1.249 0.000 0.288 233 T C 0.034 174.857 174.700 0.204 0.000 0.980 233 T CA -0.379 61.769 62.100 0.079 0.000 1.071 233 T CB 1.204 70.117 68.868 0.073 0.000 0.941 233 T HN 0.676 nan 8.240 nan 0.000 0.487 234 K N 2.509 123.021 120.400 0.188 0.000 2.205 234 K HA 0.203 3.774 4.320 -1.249 0.000 0.279 234 K C 0.227 176.882 176.600 0.092 0.000 1.027 234 K CA -0.522 55.855 56.287 0.149 0.000 0.932 234 K CB 0.489 32.979 32.500 -0.016 0.000 1.032 234 K HN 0.689 nan 8.250 nan 0.000 0.466 235 H N 0.000 119.063 119.070 -0.012 0.000 2.539 235 H HA 0.000 3.806 4.556 -1.249 0.000 0.296 235 H CA 0.000 56.051 56.048 0.005 0.000 1.023 235 H CB 0.000 29.791 29.762 0.049 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496