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 2r8w_1_A DATA FIRST_RESID 30 DATA SEQUENCE DXATRFKGLS AFPITPADEA GRVDIEAFSA LIARLDAAEV DSVGILGSTG DATA SEQUENCE IYXYLTREER RRAIEAAATI LRGRRTLXAG IGALRTDEAV ALAKDAEAAG DATA SEQUENCE ADALLLAPVS YTPLTQEEAY HHFAAVAGAT ALPLAIYNNP TTTRFTFSDE DATA SEQUENCE LLVRLAYIPN IRAIKXPLPA DADYAGELAR LRPKLSDDFA IGYSGDWGCT DATA SEQUENCE DATLAGGDTW YSVVAGLLPV PALQLXRAAQ AGNAEEAKRL DATFQPLWAL DATA SEQUENCE FKEFGSIRVI YAAANILSLT VSEPPRPILP LTSAERQRVE EALEALS 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.329 176.300 0.048 0.000 2.045 30 D CA 0.000 54.022 54.000 0.037 0.000 0.868 30 D CB 0.000 40.821 40.800 0.035 0.000 0.688 33 T N 1.620 116.226 114.554 0.086 0.000 2.699 33 T HA -0.213 4.135 4.350 -0.003 0.000 0.268 33 T C 1.949 176.645 174.700 -0.006 0.000 1.036 33 T CA 2.020 64.139 62.100 0.033 0.000 1.147 33 T CB -0.483 68.389 68.868 0.007 0.000 0.862 33 T HN 0.723 nan 8.240 nan 0.000 0.446 34 R N 0.352 120.811 120.500 -0.067 0.000 2.280 34 R HA 0.044 4.382 4.340 -0.003 0.000 0.207 34 R C 1.442 177.537 176.300 -0.342 0.000 1.043 34 R CA 1.118 57.077 56.100 -0.235 0.000 1.006 34 R CB -0.665 29.431 30.300 -0.339 0.000 0.885 34 R HN 0.348 nan 8.270 nan 0.000 0.467 35 F N 1.482 121.386 119.950 -0.077 0.000 2.743 35 F HA 0.240 4.765 4.527 -0.004 0.000 0.297 35 F C 0.719 176.434 175.800 -0.141 0.000 1.131 35 F CA 0.107 58.052 58.000 -0.093 0.000 1.426 35 F CB 0.165 39.124 39.000 -0.068 0.000 1.116 35 F HN -0.187 nan 8.300 nan 0.000 0.583 36 K N 0.412 120.827 120.400 0.026 0.000 2.168 36 K HA 0.460 4.778 4.320 -0.003 0.000 0.258 36 K C 0.828 177.396 176.600 -0.053 0.000 1.010 36 K CA 0.465 56.744 56.287 -0.014 0.000 0.929 36 K CB 0.547 33.047 32.500 0.000 0.000 0.998 36 K HN 0.239 nan 8.250 nan 0.000 0.479 37 G N 1.129 109.907 108.800 -0.037 0.000 2.499 37 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.232 37 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.232 37 G C -1.013 173.866 174.900 -0.035 0.000 1.251 37 G CA -0.560 44.526 45.100 -0.022 0.000 0.917 37 G HN 0.549 nan 8.290 nan 0.000 0.580 38 L N 1.221 122.420 121.223 -0.041 0.000 2.261 38 L HA 0.650 4.988 4.340 -0.003 0.000 0.289 38 L C 0.555 177.337 176.870 -0.147 0.000 1.059 38 L CA -0.042 54.748 54.840 -0.083 0.000 0.816 38 L CB 1.078 43.092 42.059 -0.074 0.000 1.191 38 L HN 0.747 nan 8.230 nan 0.000 0.431 39 S N 4.540 120.135 115.700 -0.176 0.000 2.448 39 S HA 0.684 5.152 4.470 -0.003 0.000 0.320 39 S C -0.093 174.484 174.600 -0.038 0.000 1.071 39 S CA -0.603 57.519 58.200 -0.130 0.000 1.113 39 S CB 0.906 64.041 63.200 -0.108 0.000 0.972 39 S HN 0.754 nan 8.310 nan 0.000 0.465 40 A N 4.813 127.552 122.820 -0.136 0.000 2.289 40 A HA 0.703 5.021 4.320 -0.003 0.000 0.298 40 A C -0.879 176.630 177.584 -0.126 0.000 1.208 40 A CA -0.397 51.588 52.037 -0.086 0.000 0.845 40 A CB -0.026 18.900 19.000 -0.123 0.000 1.125 40 A HN 0.774 nan 8.150 nan 0.000 0.517 41 F N 4.938 124.862 119.950 -0.043 0.000 2.307 41 F HA 0.345 4.870 4.527 -0.004 0.000 0.369 41 F C -1.908 173.909 175.800 0.030 0.000 1.076 41 F CA -2.266 55.748 58.000 0.022 0.000 1.149 41 F CB 1.536 40.575 39.000 0.066 0.000 1.410 41 F HN 0.383 nan 8.300 nan 0.000 0.481 42 P HA 0.234 nan 4.420 nan 0.000 0.276 42 P C 0.180 177.566 177.300 0.143 0.000 1.244 42 P CA -0.339 62.812 63.100 0.085 0.000 0.801 42 P CB 1.393 33.103 31.700 0.017 0.000 1.006 43 I N -1.623 118.985 120.570 0.064 0.000 3.194 43 I HA 0.238 4.406 4.170 -0.003 0.000 0.283 43 I C -0.227 175.983 176.117 0.154 0.000 1.199 43 I CA 0.079 61.385 61.300 0.010 0.000 1.328 43 I CB -0.221 37.580 38.000 -0.332 0.000 1.404 43 I HN 0.127 nan 8.210 nan 0.000 0.618 44 T N 4.050 118.662 114.554 0.098 0.000 3.053 44 T HA 0.385 4.733 4.350 -0.003 0.000 0.363 44 T C -2.410 172.310 174.700 0.032 0.000 1.239 44 T CA -1.003 61.104 62.100 0.011 0.000 1.071 44 T CB 0.516 69.296 68.868 -0.148 0.000 1.089 44 T HN 0.484 nan 8.240 nan 0.000 0.527 45 P HA 0.407 nan 4.420 nan 0.000 0.264 45 P C -0.862 176.474 177.300 0.060 0.000 1.193 45 P CA 0.021 63.177 63.100 0.093 0.000 0.763 45 P CB 0.450 32.214 31.700 0.106 0.000 0.810 46 A N 2.580 125.451 122.820 0.085 0.000 2.594 46 A HA 0.572 4.890 4.320 -0.003 0.000 0.295 46 A C -0.718 176.898 177.584 0.053 0.000 1.071 46 A CA -0.674 51.391 52.037 0.048 0.000 0.685 46 A CB 1.077 20.096 19.000 0.032 0.000 1.285 46 A HN 0.523 nan 8.150 nan 0.000 0.405 47 D N 0.289 120.709 120.400 0.034 0.000 2.414 47 D HA 0.164 4.802 4.640 -0.003 0.000 0.259 47 D C 0.620 176.930 176.300 0.018 0.000 1.269 47 D CA -0.001 54.016 54.000 0.027 0.000 1.028 47 D CB 0.262 41.074 40.800 0.021 0.000 1.093 47 D HN 0.554 nan 8.370 nan 0.000 0.545 48 E N -1.064 119.142 120.200 0.010 0.000 2.265 48 E HA -0.095 4.253 4.350 -0.003 0.000 0.196 48 E C 1.497 178.099 176.600 0.004 0.000 0.996 48 E CA 1.100 57.501 56.400 0.001 0.000 0.832 48 E CB -0.145 29.554 29.700 -0.002 0.000 0.756 48 E HN 0.542 nan 8.360 nan 0.000 0.491 49 A N -0.132 122.693 122.820 0.008 0.000 2.251 49 A HA 0.304 4.622 4.320 -0.003 0.000 0.209 49 A C 1.634 179.225 177.584 0.011 0.000 1.187 49 A CA 0.678 52.720 52.037 0.008 0.000 0.823 49 A CB -0.062 18.941 19.000 0.006 0.000 0.846 49 A HN 0.298 nan 8.150 nan 0.000 0.486 50 G N -0.724 108.085 108.800 0.015 0.000 2.141 50 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.242 50 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.242 50 G C 0.272 175.177 174.900 0.008 0.000 0.982 50 G CA 0.301 45.413 45.100 0.020 0.000 0.662 50 G HN 0.729 nan 8.290 nan 0.000 0.527 51 R N 0.779 121.283 120.500 0.005 0.000 2.296 51 R HA 0.510 4.848 4.340 -0.003 0.000 0.323 51 R C 0.604 176.900 176.300 -0.006 0.000 1.067 51 R CA -0.254 55.845 56.100 -0.001 0.000 0.946 51 R CB 0.519 30.821 30.300 0.003 0.000 0.991 51 R HN 0.205 nan 8.270 nan 0.000 0.448 52 V N 4.885 124.782 119.914 -0.028 0.000 2.585 52 V HA -0.022 4.096 4.120 -0.003 0.000 0.296 52 V C 0.429 176.515 176.094 -0.013 0.000 1.035 52 V CA 0.161 62.429 62.300 -0.054 0.000 1.084 52 V CB 0.889 32.627 31.823 -0.141 0.000 0.953 52 V HN 0.748 nan 8.190 nan 0.000 0.483 53 D N 4.964 125.373 120.400 0.015 0.000 2.435 53 D HA 0.111 4.749 4.640 -0.003 0.000 0.230 53 D C 0.972 177.325 176.300 0.088 0.000 1.215 53 D CA -0.250 53.779 54.000 0.048 0.000 0.947 53 D CB 0.655 41.491 40.800 0.060 0.000 1.048 53 D HN 0.335 nan 8.370 nan 0.000 0.512 54 I N 2.643 123.262 120.570 0.081 0.000 2.546 54 I HA -0.155 4.013 4.170 -0.003 0.000 0.255 54 I C 2.057 178.255 176.117 0.136 0.000 1.163 54 I CA 0.660 62.041 61.300 0.136 0.000 1.457 54 I CB -0.494 37.564 38.000 0.097 0.000 1.092 54 I HN 0.564 nan 8.210 nan 0.000 0.434 55 E N 1.498 121.749 120.200 0.085 0.000 2.038 55 E HA -0.229 4.119 4.350 -0.003 0.000 0.195 55 E C 2.317 178.956 176.600 0.066 0.000 1.000 55 E CA 1.670 58.106 56.400 0.060 0.000 0.803 55 E CB 0.099 29.824 29.700 0.041 0.000 0.750 55 E HN 0.394 nan 8.360 nan 0.000 0.448 56 A N 0.538 123.407 122.820 0.083 0.000 1.902 56 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 56 A C 2.016 179.670 177.584 0.117 0.000 1.181 56 A CA 1.332 53.418 52.037 0.081 0.000 0.623 56 A CB -0.891 18.160 19.000 0.084 0.000 0.818 56 A HN 0.501 nan 8.150 nan 0.000 0.443 57 F N 1.407 121.353 119.950 -0.006 0.000 2.102 57 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 57 F C 2.595 178.384 175.800 -0.018 0.000 1.105 57 F CA 1.668 59.660 58.000 -0.012 0.000 1.239 57 F CB -0.555 38.441 39.000 -0.005 0.000 0.991 57 F HN 0.201 nan 8.300 nan 0.000 0.474 58 S N 0.293 115.987 115.700 -0.009 0.000 2.383 58 S HA -0.180 4.288 4.470 -0.003 0.000 0.229 58 S C 2.327 176.848 174.600 -0.132 0.000 1.030 58 S CA 1.047 59.181 58.200 -0.109 0.000 1.002 58 S CB -0.854 62.338 63.200 -0.014 0.000 0.829 58 S HN 0.518 nan 8.310 nan 0.000 0.467 59 A N 1.264 124.040 122.820 -0.074 0.000 1.933 59 A HA -0.010 4.309 4.320 -0.003 0.000 0.218 59 A C 2.105 179.628 177.584 -0.102 0.000 1.175 59 A CA 1.129 53.126 52.037 -0.067 0.000 0.628 59 A CB -0.655 18.328 19.000 -0.028 0.000 0.814 59 A HN 0.454 nan 8.150 nan 0.000 0.444 60 L N -0.275 120.866 121.223 -0.138 0.000 2.056 60 L HA -0.163 4.175 4.340 -0.003 0.000 0.207 60 L C 2.386 179.117 176.870 -0.233 0.000 1.078 60 L CA 0.744 55.487 54.840 -0.162 0.000 0.749 60 L CB -0.436 41.534 42.059 -0.149 0.000 0.901 60 L HN 0.315 nan 8.230 nan 0.000 0.433 61 I N 0.213 120.565 120.570 -0.363 0.000 2.179 61 I HA -0.244 3.924 4.170 -0.003 0.000 0.242 61 I C 2.862 178.858 176.117 -0.202 0.000 1.088 61 I CA 1.601 62.698 61.300 -0.338 0.000 1.357 61 I CB -1.605 36.130 38.000 -0.442 0.000 1.051 61 I HN 0.182 nan 8.210 nan 0.000 0.409 62 A N 0.967 123.689 122.820 -0.163 0.000 1.908 62 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 62 A C 2.562 180.091 177.584 -0.091 0.000 1.181 62 A CA 2.017 53.989 52.037 -0.108 0.000 0.627 62 A CB -0.754 18.196 19.000 -0.083 0.000 0.818 62 A HN 0.400 nan 8.150 nan 0.000 0.445 63 R N -0.288 120.158 120.500 -0.091 0.000 2.081 63 R HA -0.074 4.264 4.340 -0.003 0.000 0.235 63 R C 1.945 178.202 176.300 -0.072 0.000 1.131 63 R CA 1.647 57.705 56.100 -0.069 0.000 0.960 63 R CB -0.409 29.855 30.300 -0.060 0.000 0.856 63 R HN 0.523 nan 8.270 nan 0.000 0.436 64 L N 0.336 121.501 121.223 -0.096 0.000 2.093 64 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 64 L C 2.189 179.003 176.870 -0.092 0.000 1.085 64 L CA 1.461 56.243 54.840 -0.097 0.000 0.755 64 L CB -0.544 41.438 42.059 -0.127 0.000 0.904 64 L HN 0.288 nan 8.230 nan 0.000 0.435 65 D N 0.215 120.557 120.400 -0.098 0.000 2.117 65 D HA -0.166 4.472 4.640 -0.003 0.000 0.197 65 D C 2.172 178.434 176.300 -0.065 0.000 0.987 65 D CA 1.362 55.311 54.000 -0.085 0.000 0.829 65 D CB 0.156 40.904 40.800 -0.086 0.000 0.961 65 D HN 0.229 nan 8.370 nan 0.000 0.460 66 A N 0.275 123.060 122.820 -0.059 0.000 1.933 66 A HA 0.046 4.364 4.320 -0.003 0.000 0.218 66 A C 2.271 179.832 177.584 -0.038 0.000 1.175 66 A CA 1.982 53.992 52.037 -0.044 0.000 0.628 66 A CB -0.820 18.156 19.000 -0.040 0.000 0.814 66 A HN 0.304 nan 8.150 nan 0.000 0.444 67 A N -1.250 121.546 122.820 -0.040 0.000 2.119 67 A HA 0.198 4.517 4.320 -0.003 0.000 0.216 67 A C 0.702 178.267 177.584 -0.033 0.000 1.152 67 A CA 0.933 52.952 52.037 -0.030 0.000 0.708 67 A CB -0.401 18.582 19.000 -0.028 0.000 0.805 67 A HN 0.602 nan 8.150 nan 0.000 0.460 68 E N -0.705 119.468 120.200 -0.045 0.000 2.358 68 E HA -0.142 4.206 4.350 -0.003 0.000 0.246 68 E C 0.098 176.666 176.600 -0.053 0.000 1.127 68 E CA 0.221 56.592 56.400 -0.048 0.000 0.726 68 E CB -2.540 27.139 29.700 -0.036 0.000 1.272 68 E HN 0.860 nan 8.360 nan 0.000 0.390 69 V N -2.143 117.731 119.914 -0.068 0.000 3.139 69 V HA -0.027 4.091 4.120 -0.003 0.000 0.307 69 V C 1.455 177.496 176.094 -0.089 0.000 1.095 69 V CA 0.368 62.619 62.300 -0.081 0.000 1.160 69 V CB 0.974 32.734 31.823 -0.105 0.000 1.003 69 V HN 0.084 nan 8.190 nan 0.000 0.489 70 D N 1.386 121.731 120.400 -0.092 0.000 2.144 70 D HA 0.016 4.654 4.640 -0.003 0.000 0.200 70 D C 1.015 177.238 176.300 -0.129 0.000 0.978 70 D CA 1.828 55.770 54.000 -0.097 0.000 0.833 70 D CB 0.171 40.919 40.800 -0.086 0.000 0.961 70 D HN 0.944 nan 8.370 nan 0.000 0.470 71 S N -1.089 114.520 115.700 -0.152 0.000 2.570 71 S HA 0.525 4.993 4.470 -0.003 0.000 0.270 71 S C -0.927 173.548 174.600 -0.208 0.000 1.149 71 S CA -0.988 57.102 58.200 -0.183 0.000 0.837 71 S CB 2.502 65.577 63.200 -0.209 0.000 1.124 71 S HN -0.172 nan 8.310 nan 0.000 0.465 72 V N 1.417 121.194 119.914 -0.228 0.000 2.357 72 V HA 0.699 4.817 4.120 -0.003 0.000 0.284 72 V C 0.709 176.579 176.094 -0.373 0.000 1.018 72 V CA -0.191 61.945 62.300 -0.273 0.000 0.841 72 V CB 1.129 32.824 31.823 -0.214 0.000 0.991 72 V HN 1.159 nan 8.190 nan 0.000 0.437 73 G N 6.117 114.511 108.800 -0.677 0.000 2.696 73 G HA2 0.580 4.538 3.960 -0.003 0.000 0.329 73 G HA3 0.580 4.538 3.960 -0.003 0.000 0.329 73 G C -0.179 174.281 174.900 -0.734 0.000 0.973 73 G CA -0.366 44.097 45.100 -1.062 0.000 1.257 73 G HN 0.820 nan 8.290 nan 0.000 0.456 74 I N -0.359 120.044 120.570 -0.279 0.000 2.677 74 I HA 0.560 4.728 4.170 -0.003 0.000 0.305 74 I C 0.735 176.850 176.117 -0.003 0.000 0.988 74 I CA -0.957 60.327 61.300 -0.028 0.000 1.260 74 I CB 1.082 39.181 38.000 0.164 0.000 1.410 74 I HN 0.436 nan 8.210 nan 0.000 0.523 75 L N 2.768 124.035 121.223 0.075 0.000 3.717 75 L HA -0.202 4.136 4.340 -0.003 0.000 0.414 75 L C 0.806 177.604 176.870 -0.120 0.000 1.228 75 L CA 0.391 55.258 54.840 0.046 0.000 0.918 75 L CB -2.199 39.865 42.059 0.009 0.000 1.865 75 L HN 1.072 nan 8.230 nan 0.000 0.922 76 G N -1.050 107.811 108.800 0.101 0.000 2.509 76 G HA2 0.399 4.357 3.960 -0.003 0.000 0.269 76 G HA3 0.399 4.357 3.960 -0.003 0.000 0.269 76 G C 0.950 175.979 174.900 0.215 0.000 1.416 76 G CA 0.342 45.469 45.100 0.044 0.000 1.052 76 G HN 0.160 nan 8.290 nan 0.000 0.542 77 S N -0.743 115.108 115.700 0.251 0.000 2.368 77 S HA -0.132 4.336 4.470 -0.003 0.000 0.225 77 S C 2.545 177.337 174.600 0.319 0.000 1.030 77 S CA 1.881 60.308 58.200 0.378 0.000 0.999 77 S CB -0.466 62.939 63.200 0.341 0.000 0.844 77 S HN 0.597 nan 8.310 nan 0.000 0.459 78 T N 1.401 116.117 114.554 0.269 0.000 2.759 78 T HA -0.060 4.288 4.350 -0.003 0.000 0.269 78 T C 1.732 176.586 174.700 0.257 0.000 1.042 78 T CA 1.360 63.605 62.100 0.241 0.000 1.140 78 T CB -0.503 68.501 68.868 0.227 0.000 0.864 78 T HN 0.545 nan 8.240 nan 0.000 0.455 79 G N 1.523 110.497 108.800 0.290 0.000 3.314 79 G HA2 0.333 4.291 3.960 -0.003 0.000 0.238 79 G HA3 0.333 4.291 3.960 -0.003 0.000 0.238 79 G C 0.816 175.877 174.900 0.269 0.000 1.184 79 G CA -0.144 45.103 45.100 0.244 0.000 0.806 79 G HN 0.807 nan 8.290 nan 0.000 0.536 80 I N -2.215 118.559 120.570 0.341 0.000 6.450 80 I HA -0.301 3.868 4.170 -0.003 0.000 0.126 80 I C 0.664 177.004 176.117 0.372 0.000 1.777 80 I CA -0.130 61.401 61.300 0.386 0.000 2.236 80 I CB -2.601 35.551 38.000 0.254 0.000 3.397 80 I HN 0.415 nan 8.210 nan 0.000 0.226 84 L N 0.899 122.160 121.223 0.063 0.000 2.354 84 L HA 0.663 5.001 4.340 -0.003 0.000 0.269 84 L C 0.505 177.374 176.870 -0.002 0.000 1.005 84 L CA -1.076 53.785 54.840 0.036 0.000 0.819 84 L CB 2.101 44.183 42.059 0.038 0.000 1.311 84 L HN 0.141 nan 8.230 nan 0.000 0.423 85 T N -2.241 112.309 114.554 -0.006 0.000 2.813 85 T HA 0.141 4.489 4.350 -0.003 0.000 0.297 85 T C 1.106 175.798 174.700 -0.013 0.000 1.036 85 T CA -0.355 61.735 62.100 -0.016 0.000 1.044 85 T CB 1.174 70.034 68.868 -0.014 0.000 0.993 85 T HN 0.722 nan 8.240 nan 0.000 0.535 86 R N 0.431 120.922 120.500 -0.015 0.000 2.113 86 R HA -0.217 4.122 4.340 -0.003 0.000 0.244 86 R C 2.231 178.524 176.300 -0.011 0.000 1.142 86 R CA 2.185 58.279 56.100 -0.011 0.000 0.953 86 R CB -0.495 29.797 30.300 -0.013 0.000 0.860 86 R HN 0.826 nan 8.270 nan 0.000 0.438 87 E N 0.516 120.709 120.200 -0.013 0.000 2.077 87 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 87 E C 1.731 178.320 176.600 -0.017 0.000 0.989 87 E CA 1.621 58.013 56.400 -0.013 0.000 0.800 87 E CB -0.055 29.638 29.700 -0.011 0.000 0.746 87 E HN 0.336 nan 8.360 nan 0.000 0.452 88 E N 0.129 120.316 120.200 -0.021 0.000 2.152 88 E HA -0.094 4.254 4.350 -0.003 0.000 0.192 88 E C 2.223 178.792 176.600 -0.052 0.000 0.983 88 E CA 0.605 56.984 56.400 -0.035 0.000 0.818 88 E CB -0.183 29.498 29.700 -0.031 0.000 0.758 88 E HN 0.286 nan 8.360 nan 0.000 0.467 89 R N 0.467 120.948 120.500 -0.032 0.000 2.081 89 R HA -0.058 4.280 4.340 -0.003 0.000 0.235 89 R C 2.527 178.810 176.300 -0.029 0.000 1.131 89 R CA 1.258 57.341 56.100 -0.028 0.000 0.960 89 R CB -0.246 30.059 30.300 0.008 0.000 0.856 89 R HN 0.028 nan 8.270 nan 0.000 0.436 90 R N 1.024 121.513 120.500 -0.018 0.000 2.081 90 R HA -0.114 4.224 4.340 -0.003 0.000 0.235 90 R C 2.165 178.460 176.300 -0.009 0.000 1.131 90 R CA 1.451 57.544 56.100 -0.010 0.000 0.960 90 R CB -0.020 30.275 30.300 -0.008 0.000 0.856 90 R HN 0.160 nan 8.270 nan 0.000 0.436 91 R N -0.226 120.262 120.500 -0.019 0.000 2.081 91 R HA -0.111 4.227 4.340 -0.003 0.000 0.235 91 R C 2.324 178.620 176.300 -0.006 0.000 1.131 91 R CA 1.487 57.580 56.100 -0.012 0.000 0.960 91 R CB -0.326 29.959 30.300 -0.024 0.000 0.856 91 R HN 0.263 nan 8.270 nan 0.000 0.436 92 A N 1.169 123.947 122.820 -0.070 0.000 1.877 92 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 92 A C 2.145 179.801 177.584 0.120 0.000 1.186 92 A CA 1.250 53.215 52.037 -0.121 0.000 0.620 92 A CB -0.467 18.279 19.000 -0.423 0.000 0.822 92 A HN 0.182 nan 8.150 nan 0.000 0.443 93 I N -0.386 120.218 120.570 0.056 0.000 2.179 93 I HA -0.262 3.906 4.170 -0.003 0.000 0.242 93 I C 2.490 178.646 176.117 0.065 0.000 1.088 93 I CA 1.611 62.952 61.300 0.069 0.000 1.357 93 I CB -0.579 37.435 38.000 0.024 0.000 1.051 93 I HN 0.413 nan 8.210 nan 0.000 0.409 94 E N 1.140 121.367 120.200 0.046 0.000 2.058 94 E HA -0.261 4.087 4.350 -0.003 0.000 0.194 94 E C 2.370 179.001 176.600 0.053 0.000 0.997 94 E CA 1.490 57.911 56.400 0.036 0.000 0.801 94 E CB -0.260 29.455 29.700 0.024 0.000 0.746 94 E HN 0.548 nan 8.360 nan 0.000 0.450 95 A N 1.476 124.353 122.820 0.094 0.000 1.902 95 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 95 A C 2.404 180.035 177.584 0.079 0.000 1.181 95 A CA 1.736 53.839 52.037 0.110 0.000 0.623 95 A CB -0.639 18.481 19.000 0.200 0.000 0.818 95 A HN 0.298 nan 8.150 nan 0.000 0.443 96 A N -0.200 122.691 122.820 0.119 0.000 1.902 96 A HA 0.178 4.496 4.320 -0.003 0.000 0.217 96 A C 2.488 180.058 177.584 -0.023 0.000 1.181 96 A CA 2.030 54.069 52.037 0.004 0.000 0.623 96 A CB -0.961 18.066 19.000 0.044 0.000 0.818 96 A HN 1.046 nan 8.150 nan 0.000 0.443 97 A N -1.025 121.796 122.820 0.002 0.000 1.930 97 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 97 A C 2.258 179.829 177.584 -0.022 0.000 1.175 97 A CA 2.185 54.212 52.037 -0.017 0.000 0.627 97 A CB -1.184 17.811 19.000 -0.009 0.000 0.815 97 A HN 0.419 nan 8.150 nan 0.000 0.443 98 T N 0.142 114.689 114.554 -0.011 0.000 2.867 98 T HA -0.032 4.316 4.350 -0.003 0.000 0.268 98 T C 1.712 176.396 174.700 -0.026 0.000 1.057 98 T CA 1.422 63.514 62.100 -0.014 0.000 1.136 98 T CB -0.324 68.542 68.868 -0.003 0.000 0.874 98 T HN 0.447 nan 8.240 nan 0.000 0.466 99 I N 0.307 120.854 120.570 -0.038 0.000 2.277 99 I HA -0.002 4.166 4.170 -0.003 0.000 0.243 99 I C 2.062 178.143 176.117 -0.061 0.000 1.094 99 I CA 1.018 62.285 61.300 -0.055 0.000 1.393 99 I CB -0.194 37.758 38.000 -0.081 0.000 1.078 99 I HN 0.162 nan 8.210 nan 0.000 0.417 100 L N -0.082 121.102 121.223 -0.066 0.000 2.240 100 L HA 0.018 4.356 4.340 -0.003 0.000 0.211 100 L C 0.840 177.675 176.870 -0.058 0.000 1.106 100 L CA 0.415 55.212 54.840 -0.071 0.000 0.793 100 L CB -0.297 41.711 42.059 -0.084 0.000 0.927 100 L HN 0.217 nan 8.230 nan 0.000 0.446 101 R N -0.256 120.215 120.500 -0.047 0.000 3.525 101 R HA -0.211 4.127 4.340 -0.003 0.000 0.276 101 R C 1.081 177.356 176.300 -0.042 0.000 1.116 101 R CA 0.236 56.313 56.100 -0.039 0.000 0.745 101 R CB -2.389 27.890 30.300 -0.036 0.000 1.185 101 R HN 0.599 nan 8.270 nan 0.000 0.454 102 G N -0.201 108.571 108.800 -0.048 0.000 2.180 102 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.263 102 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.263 102 G C 0.728 175.594 174.900 -0.056 0.000 0.989 102 G CA 0.901 45.969 45.100 -0.052 0.000 0.692 102 G HN 0.537 nan 8.290 nan 0.000 0.526 103 R N -0.771 119.695 120.500 -0.057 0.000 2.362 103 R HA 0.305 4.643 4.340 -0.003 0.000 0.227 103 R C 0.987 177.246 176.300 -0.067 0.000 0.905 103 R CA 0.197 56.264 56.100 -0.056 0.000 1.067 103 R CB 0.606 30.877 30.300 -0.048 0.000 1.078 103 R HN 0.357 nan 8.270 nan 0.000 0.516 104 R N 0.143 120.595 120.500 -0.080 0.000 2.535 104 R HA 0.155 4.493 4.340 -0.003 0.000 0.274 104 R C -1.234 174.998 176.300 -0.114 0.000 1.090 104 R CA -0.332 55.711 56.100 -0.096 0.000 0.930 104 R CB 1.595 31.837 30.300 -0.097 0.000 1.223 104 R HN -0.127 nan 8.270 nan 0.000 0.441 105 T N 4.787 119.261 114.554 -0.135 0.000 2.822 105 T HA 0.042 4.390 4.350 -0.003 0.000 0.288 105 T C 0.037 174.636 174.700 -0.170 0.000 0.991 105 T CA 0.412 62.411 62.100 -0.168 0.000 1.176 105 T CB 0.097 68.832 68.868 -0.221 0.000 0.951 105 T HN 0.340 nan 8.240 nan 0.000 0.526 109 G N -0.005 108.694 108.800 -0.169 0.000 2.441 109 G HA2 0.496 4.454 3.960 -0.003 0.000 0.243 109 G HA3 0.496 4.454 3.960 -0.003 0.000 0.243 109 G C -0.023 174.721 174.900 -0.261 0.000 1.281 109 G CA 0.187 45.049 45.100 -0.396 0.000 0.854 109 G HN 1.079 nan 8.290 nan 0.000 0.560 110 I N 1.515 121.975 120.570 -0.183 0.000 3.597 110 I HA 0.298 4.466 4.170 -0.003 0.000 0.323 110 I C 1.173 177.319 176.117 0.048 0.000 1.535 110 I CA -0.204 61.078 61.300 -0.031 0.000 1.028 110 I CB 0.400 38.370 38.000 -0.051 0.000 1.354 110 I HN 0.558 nan 8.210 nan 0.000 0.544 111 G N 1.122 110.044 108.800 0.202 0.000 2.420 111 G HA2 0.732 4.690 3.960 -0.003 0.000 0.284 111 G HA3 0.732 4.690 3.960 -0.003 0.000 0.284 111 G C -0.718 174.243 174.900 0.101 0.000 1.177 111 G CA 0.226 45.441 45.100 0.193 0.000 0.841 111 G HN 0.419 nan 8.290 nan 0.000 0.527 112 A N 1.251 124.104 122.820 0.056 0.000 2.604 112 A HA 0.559 4.877 4.320 -0.003 0.000 0.295 112 A C 0.789 178.367 177.584 -0.010 0.000 1.067 112 A CA -0.678 51.361 52.037 0.003 0.000 0.683 112 A CB 0.642 19.650 19.000 0.014 0.000 1.281 112 A HN 0.616 nan 8.150 nan 0.000 0.407 113 L N 0.030 121.225 121.223 -0.047 0.000 2.083 113 L HA -0.071 4.267 4.340 -0.003 0.000 0.209 113 L C 1.282 178.126 176.870 -0.042 0.000 1.083 113 L CA 1.198 56.004 54.840 -0.057 0.000 0.752 113 L CB -0.219 41.806 42.059 -0.056 0.000 0.899 113 L HN 0.645 nan 8.230 nan 0.000 0.433 114 R N -0.989 119.511 120.500 -0.001 0.000 2.404 114 R HA 0.175 4.513 4.340 -0.003 0.000 0.291 114 R C 1.164 177.534 176.300 0.117 0.000 1.025 114 R CA -0.258 55.861 56.100 0.032 0.000 0.991 114 R CB 1.263 31.569 30.300 0.011 0.000 1.053 114 R HN -0.086 nan 8.270 nan 0.000 0.479 115 T N 1.237 115.888 114.554 0.161 0.000 2.746 115 T HA -0.177 4.171 4.350 -0.003 0.000 0.267 115 T C 1.281 175.998 174.700 0.028 0.000 1.039 115 T CA 1.935 64.139 62.100 0.174 0.000 1.142 115 T CB -0.222 68.753 68.868 0.178 0.000 0.866 115 T HN 0.741 nan 8.240 nan 0.000 0.444 116 D N 1.631 122.045 120.400 0.023 0.000 2.144 116 D HA -0.153 4.485 4.640 -0.003 0.000 0.199 116 D C 1.913 178.207 176.300 -0.010 0.000 0.984 116 D CA 1.351 55.349 54.000 -0.003 0.000 0.834 116 D CB -0.600 40.199 40.800 -0.001 0.000 0.955 116 D HN 0.575 nan 8.370 nan 0.000 0.465 117 E N 0.640 120.840 120.200 -0.000 0.000 2.107 117 E HA -0.059 4.289 4.350 -0.003 0.000 0.191 117 E C 2.059 178.652 176.600 -0.012 0.000 0.982 117 E CA 1.144 57.539 56.400 -0.007 0.000 0.809 117 E CB -0.281 29.414 29.700 -0.009 0.000 0.756 117 E HN 0.263 nan 8.360 nan 0.000 0.459 118 A N 0.641 123.457 122.820 -0.006 0.000 1.877 118 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 118 A C 2.463 179.995 177.584 -0.086 0.000 1.186 118 A CA 1.560 53.571 52.037 -0.043 0.000 0.620 118 A CB -0.898 18.061 19.000 -0.069 0.000 0.822 118 A HN 0.227 nan 8.150 nan 0.000 0.443 119 V N -0.057 119.799 119.914 -0.097 0.000 2.252 119 V HA -0.321 3.797 4.120 -0.003 0.000 0.249 119 V C 3.090 179.154 176.094 -0.050 0.000 1.056 119 V CA 2.211 64.462 62.300 -0.083 0.000 1.022 119 V CB -1.294 30.487 31.823 -0.071 0.000 0.641 119 V HN 0.644 nan 8.190 nan 0.000 0.445 120 A N -0.497 122.302 122.820 -0.035 0.000 1.908 120 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 120 A C 2.210 179.781 177.584 -0.022 0.000 1.181 120 A CA 2.038 54.060 52.037 -0.024 0.000 0.627 120 A CB -0.590 18.398 19.000 -0.019 0.000 0.818 120 A HN 0.519 nan 8.150 nan 0.000 0.445 121 L N -0.885 120.325 121.223 -0.022 0.000 2.046 121 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 121 L C 3.113 179.970 176.870 -0.022 0.000 1.077 121 L CA 1.037 55.867 54.840 -0.015 0.000 0.747 121 L CB -0.566 41.491 42.059 -0.004 0.000 0.896 121 L HN 0.450 nan 8.230 nan 0.000 0.432 122 A N 0.233 123.032 122.820 -0.035 0.000 1.877 122 A HA -0.232 4.086 4.320 -0.003 0.000 0.216 122 A C 2.333 179.902 177.584 -0.025 0.000 1.186 122 A CA 1.800 53.815 52.037 -0.036 0.000 0.620 122 A CB -0.380 18.587 19.000 -0.055 0.000 0.822 122 A HN 0.316 nan 8.150 nan 0.000 0.443 123 K N -0.503 119.883 120.400 -0.025 0.000 2.063 123 K HA -0.171 4.147 4.320 -0.003 0.000 0.208 123 K C 1.670 178.261 176.600 -0.014 0.000 1.048 123 K CA 1.538 57.815 56.287 -0.018 0.000 0.928 123 K CB -0.324 32.166 32.500 -0.017 0.000 0.713 123 K HN 0.382 nan 8.250 nan 0.000 0.442 124 D N 0.643 121.035 120.400 -0.014 0.000 2.116 124 D HA -0.171 4.467 4.640 -0.003 0.000 0.193 124 D C 1.828 178.123 176.300 -0.009 0.000 0.998 124 D CA 1.574 55.568 54.000 -0.010 0.000 0.836 124 D CB -0.251 40.544 40.800 -0.009 0.000 0.951 124 D HN 0.239 nan 8.370 nan 0.000 0.449 125 A N 0.566 123.379 122.820 -0.011 0.000 1.902 125 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 125 A C 2.122 179.700 177.584 -0.011 0.000 1.181 125 A CA 1.828 53.858 52.037 -0.011 0.000 0.623 125 A CB -0.612 18.380 19.000 -0.014 0.000 0.818 125 A HN 0.293 nan 8.150 nan 0.000 0.443 126 E N -0.088 120.105 120.200 -0.011 0.000 2.058 126 E HA -0.157 4.191 4.350 -0.003 0.000 0.194 126 E C 2.116 178.709 176.600 -0.010 0.000 0.997 126 E CA 1.149 57.542 56.400 -0.011 0.000 0.801 126 E CB -0.267 29.428 29.700 -0.009 0.000 0.746 126 E HN 0.524 nan 8.360 nan 0.000 0.450 127 A N 0.792 123.606 122.820 -0.009 0.000 1.972 127 A HA -0.022 4.296 4.320 -0.003 0.000 0.219 127 A C 2.229 179.809 177.584 -0.007 0.000 1.169 127 A CA 1.556 53.588 52.037 -0.008 0.000 0.635 127 A CB -0.441 18.555 19.000 -0.007 0.000 0.810 127 A HN 0.388 nan 8.150 nan 0.000 0.446 128 A N -2.126 120.691 122.820 -0.006 0.000 2.208 128 A HA 0.423 4.741 4.320 -0.003 0.000 0.209 128 A C 1.639 179.220 177.584 -0.005 0.000 1.161 128 A CA 1.268 53.303 52.037 -0.003 0.000 0.782 128 A CB -0.542 18.459 19.000 0.001 0.000 0.816 128 A HN 1.791 nan 8.150 nan 0.000 0.477 129 G N -2.287 106.507 108.800 -0.011 0.000 2.159 129 G HA2 0.214 4.172 3.960 -0.003 0.000 0.170 129 G HA3 0.214 4.172 3.960 -0.003 0.000 0.170 129 G C 0.316 175.201 174.900 -0.026 0.000 1.007 129 G CA 0.029 45.119 45.100 -0.018 0.000 0.672 129 G HN 1.391 nan 8.290 nan 0.000 0.507 130 A N 0.102 122.907 122.820 -0.025 0.000 2.445 130 A HA 0.563 4.881 4.320 -0.003 0.000 0.242 130 A C 1.030 178.587 177.584 -0.046 0.000 1.075 130 A CA 0.758 52.773 52.037 -0.037 0.000 0.777 130 A CB 0.360 19.343 19.000 -0.028 0.000 1.013 130 A HN 0.177 nan 8.150 nan 0.000 0.493 131 D N 0.128 120.485 120.400 -0.072 0.000 2.367 131 D HA 0.370 5.008 4.640 -0.003 0.000 0.207 131 D C 0.419 176.658 176.300 -0.100 0.000 1.034 131 D CA 1.412 55.358 54.000 -0.090 0.000 0.861 131 D CB 0.526 41.250 40.800 -0.128 0.000 0.943 131 D HN 0.715 nan 8.370 nan 0.000 0.515 132 A N 0.318 123.089 122.820 -0.081 0.000 2.612 132 A HA 0.642 4.960 4.320 -0.003 0.000 0.293 132 A C -1.665 175.950 177.584 0.053 0.000 1.075 132 A CA -0.619 51.403 52.037 -0.025 0.000 0.680 132 A CB 1.064 19.926 19.000 -0.230 0.000 1.279 132 A HN 0.028 nan 8.150 nan 0.000 0.411 133 L N 0.813 122.124 121.223 0.147 0.000 2.354 133 L HA 0.663 5.001 4.340 -0.003 0.000 0.269 133 L C -1.073 175.893 176.870 0.161 0.000 1.005 133 L CA -0.636 54.264 54.840 0.101 0.000 0.819 133 L CB 1.864 43.955 42.059 0.053 0.000 1.311 133 L HN 0.607 nan 8.230 nan 0.000 0.423 134 L N 4.046 125.325 121.223 0.093 0.000 2.343 134 L HA 0.492 4.830 4.340 -0.003 0.000 0.278 134 L C -1.017 175.863 176.870 0.016 0.000 0.996 134 L CA -0.519 54.390 54.840 0.116 0.000 0.831 134 L CB 1.953 44.108 42.059 0.160 0.000 1.232 134 L HN 0.335 nan 8.230 nan 0.000 0.413 135 L N 3.677 124.946 121.223 0.075 0.000 2.298 135 L HA 0.771 5.109 4.340 -0.003 0.000 0.284 135 L C -0.031 176.934 176.870 0.159 0.000 1.013 135 L CA -0.248 54.583 54.840 -0.015 0.000 0.824 135 L CB 1.391 43.305 42.059 -0.242 0.000 1.221 135 L HN 0.658 nan 8.230 nan 0.000 0.418 136 A N 7.003 129.907 122.820 0.139 0.000 2.301 136 A HA 0.771 5.089 4.320 -0.003 0.000 0.312 136 A C -2.282 175.442 177.584 0.234 0.000 1.182 136 A CA -1.352 50.880 52.037 0.324 0.000 0.826 136 A CB 0.333 19.490 19.000 0.261 0.000 1.134 136 A HN 0.633 nan 8.150 nan 0.000 0.501 137 P HA 0.140 nan 4.420 nan 0.000 0.226 137 P C 0.166 177.457 177.300 -0.015 0.000 1.783 137 P CA -0.004 63.128 63.100 0.054 0.000 0.980 137 P CB -0.745 30.878 31.700 -0.127 0.000 1.967 138 V N 0.188 120.109 119.914 0.011 0.000 2.673 138 V HA 0.394 4.512 4.120 -0.003 0.000 0.303 138 V C 0.413 176.480 176.094 -0.045 0.000 1.046 138 V CA -0.218 62.086 62.300 0.007 0.000 1.126 138 V CB 0.060 31.871 31.823 -0.020 0.000 0.934 138 V HN 0.510 nan 8.190 nan 0.000 0.487 139 S N 2.864 118.570 115.700 0.010 0.000 2.588 139 S HA 0.705 5.173 4.470 -0.003 0.000 0.275 139 S C -0.494 174.165 174.600 0.098 0.000 1.130 139 S CA -0.397 57.817 58.200 0.022 0.000 0.855 139 S CB 2.038 65.254 63.200 0.026 0.000 1.116 139 S HN 0.957 nan 8.310 nan 0.000 0.472 140 Y N 2.051 122.332 120.300 -0.032 0.000 2.972 140 Y HA 0.380 4.929 4.550 -0.001 0.000 0.211 140 Y C 0.890 176.785 175.900 -0.007 0.000 0.969 140 Y CA 0.497 58.585 58.100 -0.021 0.000 1.574 140 Y CB -0.182 38.259 38.460 -0.031 0.000 1.364 140 Y HN 0.687 nan 8.280 nan 0.000 0.467 141 T N 5.513 120.100 114.554 0.054 0.000 2.829 141 T HA 0.158 4.506 4.350 -0.003 0.000 0.293 141 T C -2.625 172.067 174.700 -0.012 0.000 0.970 141 T CA -0.771 61.316 62.100 -0.022 0.000 1.168 141 T CB 0.507 69.413 68.868 0.063 0.000 0.911 141 T HN 0.105 nan 8.240 nan 0.000 0.535 142 P HA 0.103 nan 4.420 nan 0.000 0.262 142 P C -0.414 176.921 177.300 0.058 0.000 1.182 142 P CA 0.040 63.151 63.100 0.019 0.000 0.761 142 P CB 0.339 32.035 31.700 -0.008 0.000 0.795 143 L N 2.409 123.707 121.223 0.125 0.000 2.357 143 L HA 0.397 4.735 4.340 -0.003 0.000 0.273 143 L C 1.332 178.329 176.870 0.212 0.000 1.080 143 L CA -0.710 54.209 54.840 0.132 0.000 0.803 143 L CB 0.965 43.050 42.059 0.043 0.000 1.174 143 L HN 0.366 nan 8.230 nan 0.000 0.443 144 T N -1.831 112.815 114.554 0.153 0.000 2.828 144 T HA 0.081 4.429 4.350 -0.003 0.000 0.290 144 T C 0.913 175.751 174.700 0.231 0.000 1.019 144 T CA -0.699 61.487 62.100 0.145 0.000 1.031 144 T CB 1.123 70.048 68.868 0.096 0.000 1.001 144 T HN 0.508 nan 8.240 nan 0.000 0.531 145 Q N 0.533 120.437 119.800 0.174 0.000 2.096 145 Q HA -0.176 4.162 4.340 -0.003 0.000 0.204 145 Q C 2.136 178.239 176.000 0.173 0.000 0.982 145 Q CA 2.155 58.081 55.803 0.206 0.000 0.850 145 Q CB -0.456 28.337 28.738 0.091 0.000 0.901 145 Q HN 1.004 nan 8.270 nan 0.000 0.422 146 E N 0.959 121.229 120.200 0.116 0.000 2.072 146 E HA -0.187 4.161 4.350 -0.003 0.000 0.191 146 E C 1.678 178.376 176.600 0.164 0.000 0.985 146 E CA 1.011 57.463 56.400 0.086 0.000 0.801 146 E CB 0.125 29.879 29.700 0.091 0.000 0.750 146 E HN 0.399 nan 8.360 nan 0.000 0.452 147 E N 0.211 120.527 120.200 0.192 0.000 2.085 147 E HA -0.222 4.126 4.350 -0.003 0.000 0.194 147 E C 2.055 178.755 176.600 0.167 0.000 0.994 147 E CA 1.064 57.585 56.400 0.202 0.000 0.801 147 E CB -0.182 29.592 29.700 0.125 0.000 0.743 147 E HN 0.401 nan 8.360 nan 0.000 0.453 148 A N 0.698 123.566 122.820 0.080 0.000 1.902 148 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 148 A C 2.022 179.756 177.584 0.248 0.000 1.181 148 A CA 1.490 53.535 52.037 0.013 0.000 0.623 148 A CB -0.867 17.906 19.000 -0.378 0.000 0.818 148 A HN 0.418 nan 8.150 nan 0.000 0.443 149 Y N 0.292 120.632 120.300 0.067 0.000 2.081 149 Y HA -0.324 4.224 4.550 -0.003 0.000 0.280 149 Y C 2.639 178.585 175.900 0.076 0.000 1.163 149 Y CA 2.501 60.609 58.100 0.013 0.000 1.135 149 Y CB -0.369 37.983 38.460 -0.180 0.000 0.970 149 Y HN 0.491 nan 8.280 nan 0.000 0.498 150 H N -1.804 117.479 119.070 0.355 0.000 2.387 150 H HA -0.166 4.388 4.556 -0.004 0.000 0.299 150 H C 2.105 177.514 175.328 0.136 0.000 1.090 150 H CA 1.833 58.029 56.048 0.247 0.000 1.332 150 H CB -0.767 29.130 29.762 0.225 0.000 1.386 150 H HN 0.568 nan 8.280 nan 0.000 0.516 151 H N 0.059 119.229 119.070 0.166 0.000 2.293 151 H HA -0.132 4.422 4.556 -0.004 0.000 0.300 151 H C 1.962 177.274 175.328 -0.027 0.000 1.082 151 H CA 1.695 57.770 56.048 0.046 0.000 1.308 151 H CB -0.435 29.330 29.762 0.005 0.000 1.375 151 H HN 0.082 nan 8.280 nan 0.000 0.495 152 F N 0.471 120.379 119.950 -0.071 0.000 2.095 152 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 152 F C 2.787 178.458 175.800 -0.215 0.000 1.104 152 F CA 1.379 59.286 58.000 -0.156 0.000 1.232 152 F CB -0.889 38.038 39.000 -0.122 0.000 0.987 152 F HN 0.366 nan 8.300 nan 0.000 0.475 153 A N -0.181 122.577 122.820 -0.103 0.000 1.902 153 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 153 A C 2.401 179.961 177.584 -0.041 0.000 1.181 153 A CA 1.857 53.828 52.037 -0.110 0.000 0.623 153 A CB -1.345 17.591 19.000 -0.106 0.000 0.818 153 A HN 0.330 nan 8.150 nan 0.000 0.443 154 A N -0.598 122.194 122.820 -0.046 0.000 1.877 154 A HA -0.002 4.316 4.320 -0.003 0.000 0.216 154 A C 2.240 179.756 177.584 -0.114 0.000 1.186 154 A CA 1.849 53.849 52.037 -0.060 0.000 0.620 154 A CB -0.963 18.001 19.000 -0.060 0.000 0.822 154 A HN 0.410 nan 8.150 nan 0.000 0.443 155 V N -0.116 119.669 119.914 -0.215 0.000 2.358 155 V HA -0.219 3.899 4.120 -0.003 0.000 0.246 155 V C 3.042 179.067 176.094 -0.116 0.000 1.047 155 V CA 1.854 64.024 62.300 -0.216 0.000 1.035 155 V CB -1.268 30.336 31.823 -0.366 0.000 0.658 155 V HN 0.607 nan 8.190 nan 0.000 0.452 156 A N 0.610 123.381 122.820 -0.081 0.000 1.972 156 A HA -0.096 4.222 4.320 -0.003 0.000 0.219 156 A C 2.306 179.885 177.584 -0.008 0.000 1.169 156 A CA 1.852 53.877 52.037 -0.019 0.000 0.635 156 A CB -1.006 18.003 19.000 0.015 0.000 0.810 156 A HN 0.560 nan 8.150 nan 0.000 0.446 157 G N -1.293 107.498 108.800 -0.014 0.000 2.650 157 G HA2 0.206 4.164 3.960 -0.003 0.000 0.214 157 G HA3 0.206 4.164 3.960 -0.003 0.000 0.214 157 G C 1.410 176.306 174.900 -0.007 0.000 1.136 157 G CA 0.960 46.060 45.100 0.000 0.000 0.789 157 G HN 0.714 nan 8.290 nan 0.000 0.536 158 A N -0.063 122.743 122.820 -0.023 0.000 2.016 158 A HA 0.355 4.673 4.320 -0.003 0.000 0.217 158 A C 1.595 179.170 177.584 -0.015 0.000 1.162 158 A CA 1.710 53.732 52.037 -0.025 0.000 0.662 158 A CB -0.178 18.795 19.000 -0.045 0.000 0.812 158 A HN 0.597 nan 8.150 nan 0.000 0.450 159 T N -6.346 108.203 114.554 -0.009 0.000 2.841 159 T HA 0.613 4.961 4.350 -0.003 0.000 0.296 159 T C 0.432 175.137 174.700 0.009 0.000 1.166 159 T CA 0.039 62.138 62.100 -0.002 0.000 1.007 159 T CB 1.467 70.332 68.868 -0.004 0.000 1.253 159 T HN 0.565 nan 8.240 nan 0.000 0.511 160 A N 0.561 123.387 122.820 0.010 0.000 2.251 160 A HA 0.460 4.778 4.320 -0.003 0.000 0.209 160 A C 0.898 178.497 177.584 0.024 0.000 1.187 160 A CA -0.184 51.863 52.037 0.017 0.000 0.823 160 A CB -0.758 18.249 19.000 0.011 0.000 0.846 160 A HN 0.734 nan 8.150 nan 0.000 0.486 161 L N 1.445 122.683 121.223 0.025 0.000 2.417 161 L HA 0.266 4.604 4.340 -0.003 0.000 0.268 161 L C -1.997 174.920 176.870 0.077 0.000 1.158 161 L CA -1.944 52.919 54.840 0.038 0.000 0.819 161 L CB 0.588 42.663 42.059 0.028 0.000 1.112 161 L HN 0.112 nan 8.230 nan 0.000 0.458 162 P HA 0.234 nan 4.420 nan 0.000 0.277 162 P C -1.133 176.348 177.300 0.303 0.000 1.240 162 P CA -0.386 62.846 63.100 0.221 0.000 0.798 162 P CB 1.600 33.511 31.700 0.353 0.000 0.979 163 L N 1.279 122.622 121.223 0.200 0.000 2.381 163 L HA 0.758 5.096 4.340 -0.003 0.000 0.268 163 L C -0.919 175.886 176.870 -0.107 0.000 0.997 163 L CA -0.738 54.181 54.840 0.131 0.000 0.818 163 L CB 1.869 43.982 42.059 0.090 0.000 1.310 163 L HN 0.438 nan 8.230 nan 0.000 0.416 164 A N 5.130 127.906 122.820 -0.074 0.000 2.330 164 A HA 0.667 4.985 4.320 -0.003 0.000 0.327 164 A C -0.599 176.993 177.584 0.013 0.000 1.155 164 A CA -0.641 51.252 52.037 -0.239 0.000 0.803 164 A CB 0.702 19.584 19.000 -0.196 0.000 1.208 164 A HN 0.683 nan 8.150 nan 0.000 0.477 165 I N 1.879 122.440 120.570 -0.015 0.000 2.452 165 I HA 0.005 4.173 4.170 -0.003 0.000 0.287 165 I C -0.543 175.570 176.117 -0.007 0.000 1.079 165 I CA 0.250 61.599 61.300 0.081 0.000 1.387 165 I CB 0.335 38.212 38.000 -0.205 0.000 1.404 165 I HN 0.685 nan 8.210 nan 0.000 0.522 166 Y N 7.384 127.707 120.300 0.039 0.000 2.650 166 Y HA 0.211 4.760 4.550 -0.001 0.000 0.343 166 Y C 0.351 176.288 175.900 0.061 0.000 1.078 166 Y CA -0.512 57.570 58.100 -0.030 0.000 1.356 166 Y CB 0.099 38.578 38.460 0.032 0.000 1.204 166 Y HN 0.512 nan 8.280 nan 0.000 0.508 167 N N 5.004 123.566 118.700 -0.229 0.000 2.602 167 N HA 0.058 4.796 4.740 -0.003 0.000 0.238 167 N C -1.422 174.038 175.510 -0.084 0.000 1.084 167 N CA 0.051 53.054 53.050 -0.078 0.000 0.952 167 N CB -0.109 38.194 38.487 -0.307 0.000 1.244 167 N HN 0.597 nan 8.380 nan 0.000 0.512 168 N N 4.619 123.390 118.700 0.119 0.000 2.727 168 N HA 0.369 5.107 4.740 -0.003 0.000 0.252 168 N C -2.296 173.337 175.510 0.205 0.000 1.283 168 N CA -1.728 51.369 53.050 0.079 0.000 0.782 168 N CB 1.457 39.980 38.487 0.062 0.000 1.199 168 N HN 0.229 nan 8.380 nan 0.000 0.520 169 P HA -0.055 nan 4.420 nan 0.000 0.219 169 P C 1.068 178.448 177.300 0.132 0.000 1.146 169 P CA 1.201 64.394 63.100 0.154 0.000 0.808 169 P CB 0.377 32.135 31.700 0.096 0.000 0.779 170 T N -0.814 113.816 114.554 0.127 0.000 2.665 170 T HA -0.173 4.175 4.350 -0.003 0.000 0.268 170 T C 1.813 176.596 174.700 0.139 0.000 1.035 170 T CA 2.451 64.625 62.100 0.123 0.000 1.151 170 T CB -1.241 67.705 68.868 0.129 0.000 0.862 170 T HN 0.355 nan 8.240 nan 0.000 0.438 171 T N 0.010 114.672 114.554 0.180 0.000 3.031 171 T HA -0.001 4.348 4.350 -0.003 0.000 0.254 171 T C 2.160 176.959 174.700 0.165 0.000 1.060 171 T CA 1.212 63.422 62.100 0.184 0.000 1.135 171 T CB -0.501 68.513 68.868 0.243 0.000 0.896 171 T HN 0.531 nan 8.240 nan 0.000 0.472 172 T N -0.755 113.919 114.554 0.200 0.000 3.037 172 T HA 0.248 4.596 4.350 -0.003 0.000 0.252 172 T C 1.125 175.923 174.700 0.164 0.000 1.073 172 T CA -0.125 62.091 62.100 0.193 0.000 1.091 172 T CB -0.406 68.628 68.868 0.277 0.000 0.935 172 T HN 0.423 nan 8.240 nan 0.000 0.488 173 R N -0.348 120.238 120.500 0.143 0.000 3.758 173 R HA -0.155 4.183 4.340 -0.003 0.000 0.299 173 R C -0.808 175.565 176.300 0.122 0.000 1.182 173 R CA 0.645 56.804 56.100 0.099 0.000 0.809 173 R CB -2.493 27.841 30.300 0.057 0.000 1.249 173 R HN 0.592 nan 8.270 nan 0.000 0.497 174 F N -0.146 119.798 119.950 -0.010 0.000 2.482 174 F HA 0.400 4.925 4.527 -0.002 0.000 0.331 174 F C -0.070 175.670 175.800 -0.099 0.000 1.115 174 F CA -0.456 57.488 58.000 -0.093 0.000 0.955 174 F CB 1.780 40.688 39.000 -0.154 0.000 1.136 174 F HN -0.181 nan 8.300 nan 0.000 0.452 175 T N 6.809 120.847 114.554 -0.860 0.000 2.770 175 T HA 0.392 4.740 4.350 -0.003 0.000 0.283 175 T C -0.751 173.487 174.700 -0.769 0.000 0.988 175 T CA -0.203 61.580 62.100 -0.528 0.000 0.957 175 T CB 0.230 68.919 68.868 -0.299 0.000 0.930 175 T HN 0.297 nan 8.240 nan 0.000 0.443 176 F N 3.270 123.081 119.950 -0.232 0.000 2.471 176 F HA 0.270 4.795 4.527 -0.004 0.000 0.365 176 F C 1.576 177.314 175.800 -0.104 0.000 1.095 176 F CA -0.661 57.289 58.000 -0.083 0.000 1.174 176 F CB 0.423 39.445 39.000 0.036 0.000 1.105 176 F HN 0.533 nan 8.300 nan 0.000 0.535 177 S N 1.342 117.057 115.700 0.026 0.000 2.579 177 S HA 0.018 4.486 4.470 -0.003 0.000 0.275 177 S C 0.860 175.496 174.600 0.060 0.000 1.345 177 S CA -0.831 57.379 58.200 0.017 0.000 1.031 177 S CB 0.902 64.094 63.200 -0.013 0.000 0.892 177 S HN 0.608 nan 8.310 nan 0.000 0.529 178 D N 0.968 121.384 120.400 0.025 0.000 2.133 178 D HA -0.156 4.482 4.640 -0.003 0.000 0.195 178 D C 1.784 178.091 176.300 0.012 0.000 0.997 178 D CA 1.826 55.833 54.000 0.012 0.000 0.840 178 D CB -0.312 40.487 40.800 -0.001 0.000 0.947 178 D HN 0.892 nan 8.370 nan 0.000 0.452 179 E N -0.286 119.921 120.200 0.012 0.000 2.058 179 E HA -0.197 4.151 4.350 -0.003 0.000 0.194 179 E C 2.052 178.670 176.600 0.030 0.000 0.997 179 E CA 0.652 57.056 56.400 0.007 0.000 0.801 179 E CB -0.121 29.576 29.700 -0.005 0.000 0.746 179 E HN 0.143 nan 8.360 nan 0.000 0.450 180 L N 0.969 122.233 121.223 0.068 0.000 2.056 180 L HA -0.128 4.210 4.340 -0.003 0.000 0.207 180 L C 2.179 179.121 176.870 0.120 0.000 1.078 180 L CA 1.426 56.345 54.840 0.132 0.000 0.749 180 L CB -0.433 41.752 42.059 0.210 0.000 0.901 180 L HN 0.236 nan 8.230 nan 0.000 0.433 181 L N -1.697 119.572 121.223 0.076 0.000 2.042 181 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 181 L C 2.455 179.258 176.870 -0.111 0.000 1.076 181 L CA 1.246 56.052 54.840 -0.057 0.000 0.749 181 L CB -0.713 41.288 42.059 -0.097 0.000 0.893 181 L HN 0.135 nan 8.230 nan 0.000 0.432 182 V N -0.090 119.798 119.914 -0.044 0.000 2.287 182 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 182 V C 2.619 178.771 176.094 0.098 0.000 1.053 182 V CA 1.844 64.146 62.300 0.003 0.000 1.027 182 V CB -0.659 31.178 31.823 0.024 0.000 0.646 182 V HN 0.441 nan 8.190 nan 0.000 0.447 183 R N -0.280 120.278 120.500 0.097 0.000 2.073 183 R HA -0.114 4.224 4.340 -0.003 0.000 0.234 183 R C 2.300 178.770 176.300 0.284 0.000 1.134 183 R CA 1.505 57.719 56.100 0.190 0.000 0.952 183 R CB -0.498 29.897 30.300 0.160 0.000 0.850 183 R HN 0.409 nan 8.270 nan 0.000 0.433 184 L N 0.203 121.509 121.223 0.138 0.000 2.093 184 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 184 L C 2.571 179.397 176.870 -0.074 0.000 1.085 184 L CA 0.959 55.794 54.840 -0.008 0.000 0.755 184 L CB -0.513 41.442 42.059 -0.174 0.000 0.904 184 L HN 0.249 nan 8.230 nan 0.000 0.435 185 A N -1.221 121.447 122.820 -0.253 0.000 2.172 185 A HA -0.173 4.145 4.320 -0.003 0.000 0.216 185 A C 1.655 178.972 177.584 -0.445 0.000 1.154 185 A CA 1.090 52.751 52.037 -0.627 0.000 0.701 185 A CB -0.578 17.693 19.000 -1.215 0.000 0.789 185 A HN 0.459 nan 8.150 nan 0.000 0.465 186 Y N -0.643 119.610 120.300 -0.079 0.000 2.457 186 Y HA 0.352 4.900 4.550 -0.003 0.000 0.263 186 Y C 0.385 176.320 175.900 0.058 0.000 1.164 186 Y CA -0.450 57.651 58.100 0.001 0.000 1.274 186 Y CB 0.151 38.612 38.460 0.001 0.000 1.097 186 Y HN 0.121 nan 8.280 nan 0.000 0.523 187 I N 2.266 122.920 120.570 0.141 0.000 2.452 187 I HA 0.040 4.208 4.170 -0.003 0.000 0.287 187 I C -1.375 174.796 176.117 0.089 0.000 1.079 187 I CA -1.663 59.704 61.300 0.111 0.000 1.387 187 I CB 0.979 39.003 38.000 0.040 0.000 1.404 187 I HN -0.008 nan 8.210 nan 0.000 0.522 188 P HA -0.237 nan 4.420 nan 0.000 0.219 188 P C 0.575 177.917 177.300 0.070 0.000 1.161 188 P CA 1.862 65.010 63.100 0.079 0.000 0.909 188 P CB -0.098 31.646 31.700 0.075 0.000 0.793 189 N N -1.410 117.330 118.700 0.067 0.000 2.398 189 N HA 0.078 4.816 4.740 -0.003 0.000 0.188 189 N C 0.152 175.703 175.510 0.069 0.000 1.122 189 N CA -0.097 52.995 53.050 0.069 0.000 0.866 189 N CB -0.125 38.401 38.487 0.065 0.000 0.970 189 N HN 0.168 nan 8.380 nan 0.000 0.462 190 I N 1.923 122.539 120.570 0.076 0.000 2.322 190 I HA 0.168 4.336 4.170 -0.003 0.000 0.292 190 I C 0.594 176.773 176.117 0.102 0.000 1.060 190 I CA -0.269 61.079 61.300 0.081 0.000 1.309 190 I CB 0.833 38.914 38.000 0.134 0.000 1.415 190 I HN 0.086 nan 8.210 nan 0.000 0.492 191 R N 4.577 124.954 120.500 -0.205 0.000 2.531 191 R HA 0.528 4.866 4.340 -0.003 0.000 0.316 191 R C -0.277 175.276 176.300 -1.246 0.000 0.955 191 R CA -0.122 55.721 56.100 -0.428 0.000 1.120 191 R CB 1.062 31.261 30.300 -0.169 0.000 1.361 191 R HN 0.658 nan 8.270 nan 0.000 0.534 192 A N 0.546 122.468 122.820 -1.495 0.000 2.610 192 A HA 0.751 5.069 4.320 -0.003 0.000 0.291 192 A C -1.627 175.454 177.584 -0.839 0.000 1.086 192 A CA -0.605 50.593 52.037 -1.399 0.000 0.677 192 A CB 1.648 19.877 19.000 -1.284 0.000 1.278 192 A HN 0.128 nan 8.150 nan 0.000 0.414 193 I N 0.394 120.674 120.570 -0.483 0.000 2.656 193 I HA 0.466 4.634 4.170 -0.003 0.000 0.292 193 I C -0.427 175.498 176.117 -0.320 0.000 1.144 193 I CA -0.480 60.656 61.300 -0.273 0.000 1.038 193 I CB 1.699 39.641 38.000 -0.097 0.000 1.244 193 I HN 0.825 nan 8.210 nan 0.000 0.420 197 L N 1.986 123.297 121.223 0.147 0.000 2.513 197 L HA 0.271 4.609 4.340 -0.003 0.000 0.272 197 L C -1.619 175.305 176.870 0.091 0.000 1.187 197 L CA -1.357 53.587 54.840 0.174 0.000 0.895 197 L CB -0.261 41.852 42.059 0.091 0.000 1.147 197 L HN 0.224 nan 8.230 nan 0.000 0.483 198 P HA 0.025 nan 4.420 nan 0.000 0.267 198 P C 0.424 177.673 177.300 -0.086 0.000 1.205 198 P CA -0.219 62.855 63.100 -0.043 0.000 0.765 198 P CB 1.249 32.885 31.700 -0.107 0.000 0.828 199 A N 3.530 126.329 122.820 -0.035 0.000 1.997 199 A HA -0.264 4.054 4.320 -0.003 0.000 0.221 199 A C 1.896 179.440 177.584 -0.067 0.000 1.172 199 A CA 2.021 54.043 52.037 -0.025 0.000 0.645 199 A CB -1.174 17.820 19.000 -0.010 0.000 0.813 199 A HN 0.482 nan 8.150 nan 0.000 0.454 200 D N -0.791 119.544 120.400 -0.109 0.000 2.190 200 D HA -0.060 4.578 4.640 -0.003 0.000 0.200 200 D C 1.476 177.641 176.300 -0.225 0.000 0.992 200 D CA 1.504 55.416 54.000 -0.146 0.000 0.854 200 D CB -0.339 40.366 40.800 -0.159 0.000 0.936 200 D HN 0.781 nan 8.370 nan 0.000 0.462 201 A N 0.635 123.235 122.820 -0.366 0.000 2.765 201 A HA -0.269 4.049 4.320 -0.003 0.000 0.286 201 A C 0.604 177.701 177.584 -0.811 0.000 1.457 201 A CA 1.203 52.820 52.037 -0.699 0.000 0.899 201 A CB -1.924 16.913 19.000 -0.271 0.000 0.983 201 A HN 0.286 nan 8.150 nan 0.000 0.584 202 D N -1.018 119.046 120.400 -0.560 0.000 2.631 202 D HA 0.478 5.116 4.640 -0.003 0.000 0.227 202 D C 0.823 176.930 176.300 -0.321 0.000 1.146 202 D CA -0.366 53.432 54.000 -0.336 0.000 1.009 202 D CB -0.380 40.318 40.800 -0.170 0.000 1.057 202 D HN 0.472 nan 8.370 nan 0.000 0.509 203 Y N 1.364 121.595 120.300 -0.116 0.000 2.200 203 Y HA -0.074 4.474 4.550 -0.003 0.000 0.290 203 Y C 2.498 178.367 175.900 -0.052 0.000 1.137 203 Y CA 1.042 59.050 58.100 -0.154 0.000 1.163 203 Y CB -0.698 37.575 38.460 -0.312 0.000 0.988 203 Y HN 0.388 nan 8.280 nan 0.000 0.518 204 A N 0.538 123.416 122.820 0.097 0.000 1.883 204 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 204 A C 2.604 180.214 177.584 0.044 0.000 1.186 204 A CA 1.958 54.033 52.037 0.064 0.000 0.624 204 A CB -1.545 17.479 19.000 0.041 0.000 0.822 204 A HN 0.483 nan 8.150 nan 0.000 0.444 205 G N -0.744 108.064 108.800 0.013 0.000 2.418 205 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.217 205 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.217 205 G C 1.487 176.400 174.900 0.022 0.000 1.158 205 G CA 1.135 46.238 45.100 0.005 0.000 0.771 205 G HN 0.672 nan 8.290 nan 0.000 0.545 206 E N -0.077 120.144 120.200 0.035 0.000 2.051 206 E HA -0.060 4.288 4.350 -0.003 0.000 0.192 206 E C 2.527 179.184 176.600 0.096 0.000 0.991 206 E CA 0.630 57.072 56.400 0.071 0.000 0.799 206 E CB -0.186 29.588 29.700 0.123 0.000 0.748 206 E HN 0.454 nan 8.360 nan 0.000 0.449 207 L N 0.287 121.585 121.223 0.125 0.000 2.056 207 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 207 L C 2.655 179.568 176.870 0.071 0.000 1.078 207 L CA 0.991 55.901 54.840 0.116 0.000 0.749 207 L CB -0.447 41.695 42.059 0.137 0.000 0.901 207 L HN 0.204 nan 8.230 nan 0.000 0.433 208 A N -0.057 122.795 122.820 0.055 0.000 1.972 208 A HA -0.243 4.075 4.320 -0.003 0.000 0.219 208 A C 2.452 180.054 177.584 0.029 0.000 1.169 208 A CA 1.768 53.828 52.037 0.037 0.000 0.635 208 A CB -0.547 18.470 19.000 0.028 0.000 0.810 208 A HN 0.350 nan 8.150 nan 0.000 0.446 209 R N -0.647 119.870 120.500 0.028 0.000 2.062 209 R HA 0.054 4.392 4.340 -0.003 0.000 0.229 209 R C 1.933 178.243 176.300 0.016 0.000 1.128 209 R CA 1.300 57.411 56.100 0.018 0.000 0.960 209 R CB -0.256 30.053 30.300 0.014 0.000 0.855 209 R HN 0.519 nan 8.270 nan 0.000 0.432 210 L N -0.170 121.067 121.223 0.023 0.000 2.127 210 L HA 0.003 4.341 4.340 -0.003 0.000 0.203 210 L C 2.687 179.562 176.870 0.008 0.000 1.080 210 L CA 0.747 55.593 54.840 0.009 0.000 0.768 210 L CB -0.373 41.693 42.059 0.010 0.000 0.924 210 L HN 0.159 nan 8.230 nan 0.000 0.444 211 R N 0.288 120.806 120.500 0.031 0.000 2.096 211 R HA -0.183 4.155 4.340 -0.003 0.000 0.240 211 R C -0.219 176.096 176.300 0.025 0.000 1.139 211 R CA 1.759 57.880 56.100 0.036 0.000 0.952 211 R CB -1.640 28.690 30.300 0.049 0.000 0.854 211 R HN 0.346 nan 8.270 nan 0.000 0.436 212 P HA -0.102 nan 4.420 nan 0.000 0.220 212 P C 0.688 178.006 177.300 0.029 0.000 1.148 212 P CA 1.273 64.389 63.100 0.027 0.000 0.803 212 P CB 0.053 31.766 31.700 0.022 0.000 0.782 213 K N -1.138 119.271 120.400 0.016 0.000 2.137 213 K HA 0.078 4.396 4.320 -0.003 0.000 0.202 213 K C 1.027 177.647 176.600 0.033 0.000 1.052 213 K CA 0.419 56.717 56.287 0.019 0.000 0.961 213 K CB -0.213 32.284 32.500 -0.004 0.000 0.741 213 K HN 0.159 nan 8.250 nan 0.000 0.452 214 L N 1.361 122.553 121.223 -0.052 0.000 2.479 214 L HA 0.085 4.423 4.340 -0.003 0.000 0.249 214 L C 0.737 177.483 176.870 -0.207 0.000 1.178 214 L CA -0.688 54.025 54.840 -0.212 0.000 0.811 214 L CB 0.678 42.485 42.059 -0.420 0.000 1.187 214 L HN 0.119 nan 8.230 nan 0.000 0.480 215 S N -0.835 114.515 115.700 -0.583 0.000 2.568 215 S HA 0.042 4.510 4.470 -0.003 0.000 0.282 215 S C -0.393 174.118 174.600 -0.149 0.000 1.338 215 S CA -0.966 56.873 58.200 -0.602 0.000 1.045 215 S CB 0.330 62.950 63.200 -0.968 0.000 0.873 215 S HN 0.424 nan 8.310 nan 0.000 0.516 216 D N 1.799 122.173 120.400 -0.043 0.000 2.525 216 D HA 0.124 4.762 4.640 -0.003 0.000 0.235 216 D C 0.406 176.733 176.300 0.044 0.000 1.137 216 D CA 0.958 54.973 54.000 0.025 0.000 0.868 216 D CB -0.065 40.760 40.800 0.042 0.000 1.180 216 D HN 0.622 nan 8.370 nan 0.000 0.465 217 D N 0.093 120.530 120.400 0.061 0.000 3.079 217 D HA -0.259 4.379 4.640 -0.003 0.000 0.214 217 D C 0.065 176.411 176.300 0.078 0.000 1.145 217 D CA 0.410 54.446 54.000 0.060 0.000 0.958 217 D CB -1.697 39.128 40.800 0.041 0.000 1.117 217 D HN 0.363 nan 8.370 nan 0.000 0.416 218 F N 1.251 121.154 119.950 -0.079 0.000 2.608 218 F HA 0.269 4.794 4.527 -0.003 0.000 0.380 218 F C 0.938 176.693 175.800 -0.075 0.000 1.083 218 F CA 0.099 58.035 58.000 -0.107 0.000 1.266 218 F CB 0.500 39.411 39.000 -0.147 0.000 1.076 218 F HN 0.049 nan 8.300 nan 0.000 0.574 219 A N 8.277 130.820 122.820 -0.461 0.000 2.350 219 A HA 0.483 4.801 4.320 -0.003 0.000 0.293 219 A C -0.348 177.082 177.584 -0.256 0.000 1.231 219 A CA -0.475 51.403 52.037 -0.264 0.000 0.883 219 A CB -0.549 18.331 19.000 -0.201 0.000 1.133 219 A HN 0.700 nan 8.150 nan 0.000 0.533 220 I N 3.437 123.968 120.570 -0.066 0.000 2.328 220 I HA 0.509 4.677 4.170 -0.003 0.000 0.287 220 I C 0.863 176.936 176.117 -0.073 0.000 1.012 220 I CA -0.091 61.172 61.300 -0.062 0.000 1.195 220 I CB 1.608 39.614 38.000 0.010 0.000 1.350 220 I HN 0.690 nan 8.210 nan 0.000 0.464 221 G N 4.976 113.712 108.800 -0.107 0.000 3.042 221 G HA2 0.731 4.689 3.960 -0.003 0.000 0.278 221 G HA3 0.731 4.689 3.960 -0.003 0.000 0.278 221 G C -1.810 172.924 174.900 -0.275 0.000 1.371 221 G CA -0.418 44.696 45.100 0.024 0.000 1.009 221 G HN 0.366 nan 8.290 nan 0.000 0.523 222 Y N -0.755 119.667 120.300 0.204 0.000 2.553 222 Y HA 0.624 5.172 4.550 -0.003 0.000 0.347 222 Y C 0.472 176.447 175.900 0.125 0.000 1.019 222 Y CA -0.653 57.484 58.100 0.062 0.000 1.032 222 Y CB 2.721 41.128 38.460 -0.089 0.000 1.284 222 Y HN 0.781 nan 8.280 nan 0.000 0.466 223 S N -0.028 115.732 115.700 0.099 0.000 2.671 223 S HA 0.880 5.348 4.470 -0.003 0.000 0.299 223 S C -0.184 174.287 174.600 -0.216 0.000 1.116 223 S CA -0.547 57.646 58.200 -0.012 0.000 0.912 223 S CB 1.785 64.888 63.200 -0.162 0.000 1.130 223 S HN 1.750 nan 8.310 nan 0.000 0.501 224 G N 1.422 109.992 108.800 -0.383 0.000 2.780 224 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.364 224 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.364 224 G C -0.165 174.028 174.900 -1.178 0.000 1.045 224 G CA -0.197 44.283 45.100 -1.032 0.000 1.202 224 G HN 0.628 nan 8.290 nan 0.000 0.534 225 D N 0.357 120.317 120.400 -0.734 0.000 2.149 225 D HA -0.131 4.507 4.640 -0.003 0.000 0.198 225 D C 2.245 177.739 176.300 -1.344 0.000 0.990 225 D CA 2.153 55.820 54.000 -0.554 0.000 0.839 225 D CB -0.183 40.585 40.800 -0.054 0.000 0.948 225 D HN 0.890 nan 8.370 nan 0.000 0.460 226 W N 0.400 120.992 121.300 -1.180 0.000 2.611 226 W HA 0.165 4.823 4.660 -0.004 0.000 0.251 226 W C 1.672 177.793 176.519 -0.663 0.000 1.265 226 W CA 0.718 57.241 57.345 -1.371 0.000 1.295 226 W CB -0.579 28.489 29.460 -0.654 0.000 1.129 226 W HN -0.067 nan 8.180 nan 0.000 0.630 227 G N -1.061 107.251 108.800 -0.814 0.000 3.228 227 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.245 227 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.245 227 G C 0.771 175.216 174.900 -0.759 0.000 1.051 227 G CA 0.450 45.244 45.100 -0.510 0.000 0.809 227 G HN 0.279 nan 8.290 nan 0.000 0.531 228 C N 0.502 119.262 119.300 -0.899 0.000 2.448 228 C HA 0.033 4.491 4.460 -0.003 0.000 0.280 228 C C 3.294 177.744 174.990 -0.900 0.000 1.398 228 C CA 1.554 59.972 59.018 -1.000 0.000 1.774 228 C CB -0.481 26.398 27.740 -1.436 0.000 1.888 228 C HN 0.572 nan 8.230 nan 0.000 0.519 229 T N -0.324 113.776 114.554 -0.758 0.000 2.857 229 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 229 T C 1.316 175.779 174.700 -0.396 0.000 1.048 229 T CA 1.969 63.774 62.100 -0.492 0.000 1.139 229 T CB -0.396 68.287 68.868 -0.308 0.000 0.874 229 T HN 0.374 nan 8.240 nan 0.000 0.455 230 D N 1.516 121.663 120.400 -0.422 0.000 2.117 230 D HA 0.048 4.686 4.640 -0.003 0.000 0.197 230 D C 2.481 178.404 176.300 -0.628 0.000 0.987 230 D CA 1.432 55.207 54.000 -0.375 0.000 0.829 230 D CB -0.686 39.991 40.800 -0.206 0.000 0.961 230 D HN 0.599 nan 8.370 nan 0.000 0.460 231 A N 0.302 122.430 122.820 -1.152 0.000 1.902 231 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 231 A C 2.371 179.656 177.584 -0.497 0.000 1.181 231 A CA 2.074 53.377 52.037 -1.223 0.000 0.623 231 A CB -0.831 17.252 19.000 -1.528 0.000 0.818 231 A HN 0.217 nan 8.150 nan 0.000 0.443 232 T N 0.319 114.644 114.554 -0.381 0.000 2.812 232 T HA -0.019 4.329 4.350 -0.003 0.000 0.264 232 T C 1.809 176.432 174.700 -0.128 0.000 1.042 232 T CA 1.274 63.266 62.100 -0.180 0.000 1.140 232 T CB -0.354 68.420 68.868 -0.155 0.000 0.870 232 T HN 0.344 nan 8.240 nan 0.000 0.445 233 L N 0.883 122.012 121.223 -0.156 0.000 2.079 233 L HA -0.102 4.236 4.340 -0.003 0.000 0.210 233 L C 2.861 179.694 176.870 -0.061 0.000 1.081 233 L CA 1.153 55.938 54.840 -0.091 0.000 0.752 233 L CB -0.539 41.466 42.059 -0.090 0.000 0.896 233 L HN 0.248 nan 8.230 nan 0.000 0.433 234 A N -0.923 121.848 122.820 -0.080 0.000 2.168 234 A HA 0.177 4.495 4.320 -0.003 0.000 0.215 234 A C 1.747 179.336 177.584 0.008 0.000 1.152 234 A CA 1.178 53.204 52.037 -0.019 0.000 0.716 234 A CB -0.289 18.722 19.000 0.018 0.000 0.794 234 A HN 0.555 nan 8.150 nan 0.000 0.465 235 G N -2.570 106.228 108.800 -0.002 0.000 2.273 235 G HA2 0.100 4.058 3.960 -0.003 0.000 0.162 235 G HA3 0.100 4.058 3.960 -0.003 0.000 0.162 235 G C 0.642 175.579 174.900 0.062 0.000 1.006 235 G CA -0.013 45.105 45.100 0.031 0.000 0.704 235 G HN 1.264 nan 8.290 nan 0.000 0.487 236 G N 0.173 109.019 108.800 0.075 0.000 2.414 236 G HA2 0.380 4.339 3.960 -0.003 0.000 0.236 236 G HA3 0.380 4.339 3.960 -0.003 0.000 0.236 236 G C 0.528 175.484 174.900 0.094 0.000 1.293 236 G CA 0.545 45.743 45.100 0.164 0.000 0.869 236 G HN 0.092 nan 8.290 nan 0.000 0.556 237 D N -0.114 120.339 120.400 0.088 0.000 2.305 237 D HA 0.070 4.708 4.640 -0.003 0.000 0.206 237 D C 0.856 177.175 176.300 0.031 0.000 0.974 237 D CA 1.142 55.169 54.000 0.045 0.000 0.871 237 D CB 0.453 41.267 40.800 0.024 0.000 0.947 237 D HN 0.351 nan 8.370 nan 0.000 0.516 238 T N -0.227 114.355 114.554 0.048 0.000 2.956 238 T HA 0.201 4.549 4.350 -0.003 0.000 0.312 238 T C -1.715 173.044 174.700 0.100 0.000 1.151 238 T CA -0.719 61.362 62.100 -0.031 0.000 1.024 238 T CB 2.091 70.803 68.868 -0.259 0.000 1.140 238 T HN -0.036 nan 8.240 nan 0.000 0.473 239 W N 4.446 125.657 121.300 -0.148 0.000 2.296 239 W HA 0.539 5.198 4.660 -0.002 0.000 0.316 239 W C -1.756 174.704 176.519 -0.099 0.000 1.022 239 W CA -2.309 54.989 57.345 -0.077 0.000 1.324 239 W CB -0.143 29.277 29.460 -0.067 0.000 1.227 239 W HN 0.661 nan 8.180 nan 0.000 0.409 240 Y N 4.741 125.184 120.300 0.239 0.000 2.613 240 Y HA 0.223 4.770 4.550 -0.004 0.000 0.354 240 Y C 0.944 176.767 175.900 -0.129 0.000 1.063 240 Y CA 0.221 58.361 58.100 0.066 0.000 1.384 240 Y CB 0.495 38.906 38.460 -0.082 0.000 1.199 240 Y HN 0.264 nan 8.280 nan 0.000 0.517 241 S N 2.593 118.198 115.700 -0.158 0.000 2.456 241 S HA 0.370 4.838 4.470 -0.003 0.000 0.316 241 S C 0.688 175.246 174.600 -0.070 0.000 1.089 241 S CA -0.703 57.197 58.200 -0.499 0.000 1.101 241 S CB 0.827 63.144 63.200 -1.471 0.000 0.995 241 S HN 0.467 nan 8.310 nan 0.000 0.468 242 V N 5.823 125.773 119.914 0.060 0.000 2.283 242 V HA -0.055 4.063 4.120 -0.003 0.000 0.243 242 V C 2.374 178.613 176.094 0.242 0.000 1.039 242 V CA 1.779 64.172 62.300 0.156 0.000 1.016 242 V CB -0.637 31.234 31.823 0.080 0.000 0.650 242 V HN 0.768 nan 8.190 nan 0.000 0.449 243 V N 0.529 120.686 119.914 0.404 0.000 2.392 243 V HA -0.245 3.873 4.120 -0.003 0.000 0.249 243 V C 2.567 178.780 176.094 0.198 0.000 1.059 243 V CA 2.226 64.794 62.300 0.446 0.000 1.051 243 V CB -0.486 31.736 31.823 0.665 0.000 0.658 243 V HN 0.518 nan 8.190 nan 0.000 0.455 244 A N -0.115 122.695 122.820 -0.016 0.000 2.019 244 A HA -0.021 4.297 4.320 -0.003 0.000 0.219 244 A C 2.275 179.848 177.584 -0.019 0.000 1.164 244 A CA 1.584 53.567 52.037 -0.090 0.000 0.644 244 A CB -1.145 17.670 19.000 -0.307 0.000 0.805 244 A HN 0.688 nan 8.150 nan 0.000 0.449 245 G N -1.313 107.507 108.800 0.033 0.000 2.509 245 G HA2 0.069 4.027 3.960 -0.003 0.000 0.218 245 G HA3 0.069 4.027 3.960 -0.003 0.000 0.218 245 G C 1.245 176.165 174.900 0.032 0.000 1.124 245 G CA 1.253 46.375 45.100 0.037 0.000 0.776 245 G HN 0.466 nan 8.290 nan 0.000 0.547 246 L N -1.394 119.870 121.223 0.067 0.000 2.694 246 L HA 0.537 4.875 4.340 -0.003 0.000 0.228 246 L C 0.646 177.554 176.870 0.063 0.000 1.048 246 L CA 0.543 55.421 54.840 0.064 0.000 0.887 246 L CB 0.553 42.671 42.059 0.099 0.000 1.265 246 L HN -0.004 nan 8.230 nan 0.000 0.492 247 L N 1.910 123.190 121.223 0.096 0.000 2.637 247 L HA 0.342 4.680 4.340 -0.003 0.000 0.241 247 L C -1.629 175.298 176.870 0.095 0.000 1.398 247 L CA -1.009 53.890 54.840 0.099 0.000 0.895 247 L CB 0.944 43.088 42.059 0.142 0.000 1.183 247 L HN -0.019 nan 8.230 nan 0.000 0.497 248 P HA -0.127 nan 4.420 nan 0.000 0.217 248 P C 1.658 178.984 177.300 0.044 0.000 1.150 248 P CA 0.965 64.074 63.100 0.014 0.000 0.832 248 P CB 0.559 32.248 31.700 -0.019 0.000 0.787 249 V N 2.607 122.552 119.914 0.051 0.000 2.233 249 V HA -0.143 3.975 4.120 -0.003 0.000 0.247 249 V C 0.061 176.220 176.094 0.109 0.000 1.050 249 V CA 3.086 65.421 62.300 0.058 0.000 1.010 249 V CB -2.672 29.172 31.823 0.035 0.000 0.637 249 V HN 0.194 nan 8.190 nan 0.000 0.444 250 P HA -0.116 nan 4.420 nan 0.000 0.218 250 P C 1.576 179.143 177.300 0.444 0.000 1.149 250 P CA 2.044 65.300 63.100 0.259 0.000 0.817 250 P CB -0.079 31.735 31.700 0.190 0.000 0.785 251 A N 0.166 123.215 122.820 0.381 0.000 1.902 251 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 251 A C 2.414 180.125 177.584 0.212 0.000 1.181 251 A CA 1.266 53.462 52.037 0.264 0.000 0.623 251 A CB -1.614 17.394 19.000 0.013 0.000 0.818 251 A HN 0.116 nan 8.150 nan 0.000 0.443 252 L N -0.885 120.415 121.223 0.129 0.000 2.017 252 L HA -0.270 4.068 4.340 -0.003 0.000 0.208 252 L C 2.930 179.878 176.870 0.129 0.000 1.073 252 L CA 1.964 56.864 54.840 0.101 0.000 0.745 252 L CB -0.459 41.632 42.059 0.053 0.000 0.894 252 L HN 0.596 nan 8.230 nan 0.000 0.432 253 Q N -0.065 119.820 119.800 0.142 0.000 2.061 253 Q HA -0.207 4.131 4.340 -0.003 0.000 0.204 253 Q C 1.214 177.305 176.000 0.151 0.000 0.984 253 Q CA 1.084 56.965 55.803 0.130 0.000 0.846 253 Q CB -0.086 28.729 28.738 0.130 0.000 0.902 253 Q HN 0.256 nan 8.270 nan 0.000 0.421 257 A N 1.526 124.376 122.820 0.050 0.000 1.877 257 A HA 0.089 4.407 4.320 -0.003 0.000 0.216 257 A C 2.126 179.719 177.584 0.016 0.000 1.186 257 A CA 2.415 54.472 52.037 0.034 0.000 0.620 257 A CB -0.648 18.377 19.000 0.042 0.000 0.822 257 A HN 0.321 nan 8.150 nan 0.000 0.443 258 A N -0.807 122.017 122.820 0.006 0.000 1.902 258 A HA -0.217 4.101 4.320 -0.003 0.000 0.217 258 A C 2.129 179.703 177.584 -0.016 0.000 1.181 258 A CA 1.687 53.707 52.037 -0.027 0.000 0.623 258 A CB -0.595 18.360 19.000 -0.074 0.000 0.818 258 A HN 0.653 nan 8.150 nan 0.000 0.443 259 Q N -0.815 118.989 119.800 0.006 0.000 2.124 259 Q HA -0.094 4.244 4.340 -0.003 0.000 0.202 259 Q C 2.249 178.254 176.000 0.008 0.000 0.977 259 Q CA 1.322 57.131 55.803 0.010 0.000 0.850 259 Q CB -0.349 28.402 28.738 0.023 0.000 0.901 259 Q HN 0.683 nan 8.270 nan 0.000 0.429 260 A N 0.068 122.894 122.820 0.010 0.000 2.168 260 A HA 0.139 4.457 4.320 -0.003 0.000 0.215 260 A C 1.543 179.130 177.584 0.005 0.000 1.152 260 A CA 0.940 52.983 52.037 0.009 0.000 0.716 260 A CB -0.530 18.477 19.000 0.013 0.000 0.794 260 A HN 0.500 nan 8.150 nan 0.000 0.465 261 G N -0.468 108.331 108.800 -0.001 0.000 2.160 261 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.251 261 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.251 261 G C -0.160 174.739 174.900 -0.001 0.000 1.008 261 G CA 0.166 45.263 45.100 -0.004 0.000 0.724 261 G HN 0.454 nan 8.290 nan 0.000 0.514 262 N N 0.809 119.510 118.700 0.002 0.000 2.895 262 N HA 0.477 5.215 4.740 -0.003 0.000 0.277 262 N C 1.538 177.051 175.510 0.004 0.000 1.185 262 N CA 0.662 53.716 53.050 0.006 0.000 1.106 262 N CB 0.718 39.212 38.487 0.012 0.000 1.422 262 N HN 0.524 nan 8.380 nan 0.000 0.521 263 A N 1.075 123.895 122.820 0.001 0.000 1.930 263 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 263 A C 2.064 179.652 177.584 0.007 0.000 1.175 263 A CA 1.147 53.183 52.037 -0.002 0.000 0.627 263 A CB -0.227 18.771 19.000 -0.003 0.000 0.815 263 A HN 0.594 nan 8.150 nan 0.000 0.443 264 E N -0.244 119.962 120.200 0.010 0.000 2.038 264 E HA -0.270 4.078 4.350 -0.003 0.000 0.195 264 E C 2.059 178.670 176.600 0.019 0.000 1.000 264 E CA 1.535 57.943 56.400 0.014 0.000 0.803 264 E CB -0.195 29.512 29.700 0.012 0.000 0.750 264 E HN 0.755 nan 8.360 nan 0.000 0.448 265 E N -0.208 120.004 120.200 0.020 0.000 2.047 265 E HA -0.199 4.149 4.350 -0.003 0.000 0.191 265 E C 1.960 178.582 176.600 0.036 0.000 0.987 265 E CA 1.012 57.428 56.400 0.027 0.000 0.799 265 E CB -0.182 29.534 29.700 0.027 0.000 0.752 265 E HN 0.328 nan 8.360 nan 0.000 0.449 266 A N 1.285 124.122 122.820 0.028 0.000 1.902 266 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 266 A C 2.049 179.656 177.584 0.039 0.000 1.181 266 A CA 1.767 53.821 52.037 0.028 0.000 0.623 266 A CB -0.379 18.619 19.000 -0.004 0.000 0.818 266 A HN 0.169 nan 8.150 nan 0.000 0.443 267 K N -0.952 119.467 120.400 0.031 0.000 2.097 267 K HA -0.107 4.211 4.320 -0.003 0.000 0.205 267 K C 2.346 178.981 176.600 0.059 0.000 1.050 267 K CA 1.258 57.571 56.287 0.044 0.000 0.938 267 K CB -0.139 32.380 32.500 0.032 0.000 0.718 267 K HN 0.489 nan 8.250 nan 0.000 0.442 268 R N 1.277 121.807 120.500 0.049 0.000 2.073 268 R HA -0.090 4.248 4.340 -0.003 0.000 0.234 268 R C 2.146 178.485 176.300 0.065 0.000 1.134 268 R CA 1.134 57.261 56.100 0.046 0.000 0.952 268 R CB -0.185 30.134 30.300 0.033 0.000 0.850 268 R HN 0.112 nan 8.270 nan 0.000 0.433 269 L N 0.305 121.582 121.223 0.090 0.000 2.093 269 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 269 L C 2.133 179.152 176.870 0.248 0.000 1.085 269 L CA 1.594 56.523 54.840 0.148 0.000 0.755 269 L CB -0.488 41.673 42.059 0.170 0.000 0.904 269 L HN 0.296 nan 8.230 nan 0.000 0.435 270 D N 0.054 120.578 120.400 0.208 0.000 2.144 270 D HA -0.188 4.450 4.640 -0.003 0.000 0.199 270 D C 2.169 178.594 176.300 0.207 0.000 0.984 270 D CA 1.194 55.352 54.000 0.264 0.000 0.834 270 D CB 0.163 41.085 40.800 0.204 0.000 0.955 270 D HN 0.268 nan 8.370 nan 0.000 0.465 271 A N -0.301 122.591 122.820 0.119 0.000 1.978 271 A HA -0.187 4.131 4.320 -0.003 0.000 0.220 271 A C 2.352 179.916 177.584 -0.034 0.000 1.170 271 A CA 2.440 54.507 52.037 0.049 0.000 0.636 271 A CB -1.394 17.627 19.000 0.036 0.000 0.810 271 A HN 0.473 nan 8.150 nan 0.000 0.448 272 T N -3.410 111.113 114.554 -0.052 0.000 2.881 272 T HA -0.111 4.238 4.350 -0.003 0.000 0.270 272 T C 1.388 175.844 174.700 -0.406 0.000 1.068 272 T CA 1.470 63.444 62.100 -0.210 0.000 1.131 272 T CB -0.583 68.130 68.868 -0.257 0.000 0.871 272 T HN 0.325 nan 8.240 nan 0.000 0.479 273 F N 1.107 120.771 119.950 -0.476 0.000 2.789 273 F HA 0.302 4.827 4.527 -0.004 0.000 0.300 273 F C 2.535 177.670 175.800 -1.108 0.000 1.132 273 F CA -0.165 57.261 58.000 -0.957 0.000 1.404 273 F CB -0.293 37.728 39.000 -1.632 0.000 1.114 273 F HN 0.148 nan 8.300 nan 0.000 0.584 274 Q N 1.713 121.238 119.800 -0.458 0.000 2.112 274 Q HA -0.158 4.180 4.340 -0.003 0.000 0.206 274 Q C -0.858 175.090 176.000 -0.087 0.000 0.987 274 Q CA 2.113 57.807 55.803 -0.183 0.000 0.858 274 Q CB -1.482 27.259 28.738 0.005 0.000 0.905 274 Q HN 0.154 nan 8.270 nan 0.000 0.420 275 P HA -0.139 nan 4.420 nan 0.000 0.215 275 P C 1.181 178.448 177.300 -0.056 0.000 1.153 275 P CA 0.915 63.975 63.100 -0.066 0.000 0.853 275 P CB -0.106 31.543 31.700 -0.086 0.000 0.788 276 L N -1.629 119.494 121.223 -0.167 0.000 2.046 276 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 276 L C 2.235 179.034 176.870 -0.117 0.000 1.077 276 L CA 1.727 56.449 54.840 -0.198 0.000 0.747 276 L CB -1.256 40.607 42.059 -0.326 0.000 0.896 276 L HN 0.022 nan 8.230 nan 0.000 0.432 277 W N -0.977 120.235 121.300 -0.147 0.000 2.338 277 W HA -0.258 4.399 4.660 -0.004 0.000 0.304 277 W C 2.474 178.976 176.519 -0.028 0.000 1.212 277 W CA 0.229 57.567 57.345 -0.012 0.000 1.264 277 W CB -0.382 29.167 29.460 0.147 0.000 1.142 277 W HN 0.291 nan 8.180 nan 0.000 0.512 278 A N 0.632 123.574 122.820 0.203 0.000 1.908 278 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 278 A C 1.917 179.553 177.584 0.087 0.000 1.181 278 A CA 1.481 53.564 52.037 0.077 0.000 0.627 278 A CB -1.031 18.003 19.000 0.058 0.000 0.818 278 A HN 0.304 nan 8.150 nan 0.000 0.445 279 L N -1.820 119.518 121.223 0.191 0.000 2.056 279 L HA -0.137 4.201 4.340 -0.003 0.000 0.207 279 L C 2.488 179.650 176.870 0.487 0.000 1.078 279 L CA 0.941 55.997 54.840 0.360 0.000 0.749 279 L CB -0.558 41.724 42.059 0.372 0.000 0.901 279 L HN 0.304 nan 8.230 nan 0.000 0.433 280 F N 0.929 121.035 119.950 0.259 0.000 2.091 280 F HA -0.258 4.268 4.527 -0.003 0.000 0.299 280 F C 2.530 178.315 175.800 -0.024 0.000 1.103 280 F CA 1.326 59.473 58.000 0.245 0.000 1.228 280 F CB -0.834 38.442 39.000 0.460 0.000 0.984 280 F HN 0.025 nan 8.300 nan 0.000 0.477 281 K N -0.223 120.115 120.400 -0.104 0.000 2.097 281 K HA -0.198 4.120 4.320 -0.003 0.000 0.205 281 K C 2.035 178.495 176.600 -0.234 0.000 1.050 281 K CA 1.483 57.519 56.287 -0.418 0.000 0.938 281 K CB -0.277 31.861 32.500 -0.603 0.000 0.718 281 K HN 0.298 nan 8.250 nan 0.000 0.442 282 E N -0.213 119.848 120.200 -0.233 0.000 2.072 282 E HA -0.123 4.225 4.350 -0.003 0.000 0.190 282 E C 1.000 177.295 176.600 -0.509 0.000 0.982 282 E CA 1.110 57.218 56.400 -0.486 0.000 0.803 282 E CB 0.171 29.379 29.700 -0.820 0.000 0.755 282 E HN 0.197 nan 8.360 nan 0.000 0.453 283 F N -0.586 119.409 119.950 0.075 0.000 2.724 283 F HA 0.380 4.905 4.527 -0.003 0.000 0.306 283 F C 0.560 176.413 175.800 0.089 0.000 1.100 283 F CA 0.519 58.569 58.000 0.084 0.000 1.255 283 F CB 1.471 40.535 39.000 0.105 0.000 1.072 283 F HN 0.094 nan 8.300 nan 0.000 0.589 284 G N 0.770 109.712 108.800 0.236 0.000 3.019 284 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.686 284 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.686 284 G C 0.716 175.702 174.900 0.145 0.000 1.056 284 G CA -0.082 45.125 45.100 0.177 0.000 0.774 284 G HN 0.376 nan 8.290 nan 0.000 0.583 285 S N 2.081 117.763 115.700 -0.030 0.000 2.400 285 S HA -0.153 4.315 4.470 -0.003 0.000 0.232 285 S C 2.389 176.893 174.600 -0.160 0.000 1.025 285 S CA 1.657 59.557 58.200 -0.500 0.000 0.993 285 S CB -0.174 62.435 63.200 -0.986 0.000 0.808 285 S HN 1.352 nan 8.310 nan 0.000 0.478 286 I N 1.569 122.148 120.570 0.016 0.000 2.226 286 I HA -0.228 3.940 4.170 -0.003 0.000 0.245 286 I C 2.819 179.082 176.117 0.242 0.000 1.100 286 I CA 1.391 62.781 61.300 0.150 0.000 1.374 286 I CB -0.079 38.019 38.000 0.164 0.000 1.057 286 I HN 0.245 nan 8.210 nan 0.000 0.413 287 R N -0.233 120.367 120.500 0.167 0.000 2.075 287 R HA -0.113 4.225 4.340 -0.003 0.000 0.232 287 R C 2.149 178.565 176.300 0.194 0.000 1.126 287 R CA 1.574 57.761 56.100 0.145 0.000 0.963 287 R CB -0.410 29.948 30.300 0.096 0.000 0.858 287 R HN 0.299 nan 8.270 nan 0.000 0.435 288 V N 1.037 121.096 119.914 0.242 0.000 2.358 288 V HA -0.219 3.899 4.120 -0.003 0.000 0.246 288 V C 2.138 178.423 176.094 0.319 0.000 1.047 288 V CA 1.498 63.988 62.300 0.317 0.000 1.035 288 V CB -0.361 31.802 31.823 0.567 0.000 0.658 288 V HN 0.205 nan 8.190 nan 0.000 0.452 289 I N -1.116 119.632 120.570 0.298 0.000 2.315 289 I HA -0.191 3.977 4.170 -0.003 0.000 0.248 289 I C 2.191 178.402 176.117 0.156 0.000 1.117 289 I CA 1.508 62.953 61.300 0.242 0.000 1.404 289 I CB -0.341 37.762 38.000 0.172 0.000 1.071 289 I HN 0.257 nan 8.210 nan 0.000 0.419 290 Y N 0.274 120.633 120.300 0.098 0.000 2.181 290 Y HA -0.271 4.276 4.550 -0.005 0.000 0.288 290 Y C 2.512 178.449 175.900 0.061 0.000 1.146 290 Y CA 1.798 59.939 58.100 0.068 0.000 1.164 290 Y CB -0.801 37.683 38.460 0.039 0.000 0.982 290 Y HN 0.225 nan 8.280 nan 0.000 0.515 291 A N -0.095 122.858 122.820 0.222 0.000 1.877 291 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 291 A C 2.432 180.083 177.584 0.111 0.000 1.186 291 A CA 1.878 53.994 52.037 0.132 0.000 0.620 291 A CB -1.335 17.718 19.000 0.090 0.000 0.822 291 A HN 0.420 nan 8.150 nan 0.000 0.443 292 A N -0.138 122.761 122.820 0.133 0.000 1.908 292 A HA 0.121 4.439 4.320 -0.003 0.000 0.218 292 A C 2.507 180.138 177.584 0.079 0.000 1.181 292 A CA 2.242 54.345 52.037 0.111 0.000 0.627 292 A CB -1.051 18.041 19.000 0.154 0.000 0.818 292 A HN 1.118 nan 8.150 nan 0.000 0.445 293 A N 0.082 122.942 122.820 0.068 0.000 1.933 293 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 293 A C 1.950 179.558 177.584 0.040 0.000 1.175 293 A CA 2.128 54.184 52.037 0.031 0.000 0.628 293 A CB -0.732 18.250 19.000 -0.030 0.000 0.814 293 A HN 0.658 nan 8.150 nan 0.000 0.444 294 N N -0.004 118.733 118.700 0.062 0.000 2.171 294 N HA -0.068 4.670 4.740 -0.003 0.000 0.184 294 N C 1.450 176.986 175.510 0.043 0.000 1.021 294 N CA 1.572 54.657 53.050 0.058 0.000 0.854 294 N CB -0.392 38.139 38.487 0.073 0.000 0.994 294 N HN 0.477 nan 8.380 nan 0.000 0.426 295 I N 0.174 120.770 120.570 0.043 0.000 2.264 295 I HA -0.236 3.932 4.170 -0.003 0.000 0.248 295 I C 1.385 177.517 176.117 0.025 0.000 1.111 295 I CA 0.974 62.293 61.300 0.032 0.000 1.382 295 I CB -0.165 37.855 38.000 0.033 0.000 1.060 295 I HN 0.203 nan 8.210 nan 0.000 0.418 296 L N 0.023 121.262 121.223 0.027 0.000 2.612 296 L HA 0.106 4.444 4.340 -0.003 0.000 0.230 296 L C 0.748 177.627 176.870 0.016 0.000 1.140 296 L CA -0.051 54.800 54.840 0.019 0.000 0.896 296 L CB -0.241 41.830 42.059 0.021 0.000 1.065 296 L HN 0.171 nan 8.230 nan 0.000 0.447 297 S N 0.023 115.735 115.700 0.020 0.000 3.614 297 S HA -0.190 4.278 4.470 -0.003 0.000 0.360 297 S C 0.922 175.532 174.600 0.016 0.000 1.023 297 S CA 0.472 58.683 58.200 0.019 0.000 1.114 297 S CB -1.599 61.610 63.200 0.014 0.000 0.907 297 S HN 0.402 nan 8.310 nan 0.000 0.470 298 L N -0.588 120.645 121.223 0.017 0.000 2.590 298 L HA 0.282 4.620 4.340 -0.003 0.000 0.227 298 L C 1.081 177.961 176.870 0.017 0.000 1.099 298 L CA 0.710 55.557 54.840 0.011 0.000 0.872 298 L CB 0.866 42.927 42.059 0.004 0.000 1.088 298 L HN 0.407 nan 8.230 nan 0.000 0.479 299 T N -1.793 112.777 114.554 0.026 0.000 2.853 299 T HA 0.315 4.663 4.350 -0.003 0.000 0.311 299 T C 0.149 174.883 174.700 0.057 0.000 1.307 299 T CA -0.378 61.747 62.100 0.042 0.000 1.019 299 T CB 1.813 70.701 68.868 0.033 0.000 1.264 299 T HN -0.182 nan 8.240 nan 0.000 0.497 300 V N 0.272 120.225 119.914 0.065 0.000 3.528 300 V HA 0.470 4.588 4.120 -0.003 0.000 0.294 300 V C 0.816 176.963 176.094 0.088 0.000 1.404 300 V CA -0.073 62.266 62.300 0.066 0.000 1.065 300 V CB 0.166 32.017 31.823 0.047 0.000 0.904 300 V HN 0.603 nan 8.190 nan 0.000 0.435 301 S N 1.874 117.647 115.700 0.123 0.000 2.593 301 S HA 0.424 4.892 4.470 -0.003 0.000 0.269 301 S C 0.000 174.735 174.600 0.224 0.000 1.334 301 S CA -0.204 58.094 58.200 0.164 0.000 1.015 301 S CB 0.743 64.069 63.200 0.211 0.000 0.912 301 S HN 0.619 nan 8.310 nan 0.000 0.541 302 E N 0.941 121.205 120.200 0.106 0.000 2.281 302 E HA 0.449 4.797 4.350 -0.003 0.000 0.262 302 E C -2.602 173.747 176.600 -0.417 0.000 0.933 302 E CA -2.434 53.921 56.400 -0.075 0.000 0.809 302 E CB 0.431 30.080 29.700 -0.085 0.000 1.242 302 E HN 0.239 nan 8.360 nan 0.000 0.418 303 P HA 0.061 nan 4.420 nan 0.000 0.269 303 P C -2.410 174.622 177.300 -0.446 0.000 1.217 303 P CA -0.742 61.779 63.100 -0.965 0.000 0.783 303 P CB -0.354 30.890 31.700 -0.760 0.000 0.898 304 P HA 0.119 nan 4.420 nan 0.000 0.276 304 P C -0.278 176.871 177.300 -0.251 0.000 1.253 304 P CA 0.117 63.055 63.100 -0.270 0.000 0.766 304 P CB 0.563 32.071 31.700 -0.319 0.000 0.845 305 R N 4.902 125.324 120.500 -0.130 0.000 2.585 305 R HA 0.059 4.397 4.340 -0.003 0.000 0.275 305 R C -0.762 175.525 176.300 -0.022 0.000 1.018 305 R CA -0.792 55.260 56.100 -0.080 0.000 1.072 305 R CB -0.142 30.131 30.300 -0.044 0.000 0.953 305 R HN 0.482 nan 8.270 nan 0.000 0.419 306 P HA 0.030 nan 4.420 nan 0.000 0.249 306 P C 0.163 177.433 177.300 -0.050 0.000 1.229 306 P CA 0.405 63.498 63.100 -0.013 0.000 0.788 306 P CB 0.296 32.011 31.700 0.026 0.000 1.072 307 I N 0.906 121.407 120.570 -0.115 0.000 2.683 307 I HA -0.012 4.156 4.170 -0.003 0.000 0.286 307 I C 0.717 176.747 176.117 -0.144 0.000 1.175 307 I CA 0.206 61.422 61.300 -0.141 0.000 1.429 307 I CB 0.090 37.945 38.000 -0.241 0.000 1.371 307 I HN -0.172 nan 8.210 nan 0.000 0.569 308 L N 7.887 129.050 121.223 -0.099 0.000 2.342 308 L HA 0.575 4.913 4.340 -0.003 0.000 0.271 308 L C -2.090 174.724 176.870 -0.094 0.000 1.008 308 L CA -1.904 52.882 54.840 -0.090 0.000 0.818 308 L CB 1.756 43.786 42.059 -0.049 0.000 1.296 308 L HN 0.412 nan 8.230 nan 0.000 0.427 309 P HA 0.194 nan 4.420 nan 0.000 0.274 309 P C -0.674 176.581 177.300 -0.074 0.000 1.256 309 P CA -0.489 62.562 63.100 -0.081 0.000 0.795 309 P CB 0.755 32.417 31.700 -0.064 0.000 1.038 310 L N 0.220 121.386 121.223 -0.095 0.000 2.473 310 L HA 0.150 4.488 4.340 -0.003 0.000 0.268 310 L C 1.649 178.445 176.870 -0.123 0.000 1.215 310 L CA -0.286 54.451 54.840 -0.171 0.000 0.823 310 L CB -0.223 41.686 42.059 -0.250 0.000 1.099 310 L HN 0.518 nan 8.230 nan 0.000 0.483 311 T N -2.019 112.452 114.554 -0.138 0.000 2.748 311 T HA -0.020 4.328 4.350 -0.003 0.000 0.304 311 T C 1.237 175.895 174.700 -0.070 0.000 1.041 311 T CA -0.035 62.018 62.100 -0.079 0.000 1.033 311 T CB 1.185 70.019 68.868 -0.056 0.000 0.995 311 T HN 0.639 nan 8.240 nan 0.000 0.536 312 S N 0.641 116.318 115.700 -0.039 0.000 2.359 312 S HA -0.134 4.334 4.470 -0.003 0.000 0.224 312 S C 2.339 176.924 174.600 -0.026 0.000 1.035 312 S CA 1.436 59.620 58.200 -0.026 0.000 1.018 312 S CB -1.229 61.963 63.200 -0.013 0.000 0.876 312 S HN 0.929 nan 8.310 nan 0.000 0.448 313 A N 0.662 123.469 122.820 -0.023 0.000 1.930 313 A HA -0.029 4.289 4.320 -0.003 0.000 0.217 313 A C 1.956 179.527 177.584 -0.022 0.000 1.175 313 A CA 1.548 53.579 52.037 -0.010 0.000 0.627 313 A CB -0.605 18.400 19.000 0.007 0.000 0.815 313 A HN 0.701 nan 8.150 nan 0.000 0.443 314 E N -0.434 119.720 120.200 -0.075 0.000 2.072 314 E HA -0.132 4.216 4.350 -0.003 0.000 0.191 314 E C 2.262 178.795 176.600 -0.112 0.000 0.985 314 E CA 0.878 57.184 56.400 -0.157 0.000 0.801 314 E CB -0.141 29.294 29.700 -0.442 0.000 0.750 314 E HN 0.510 nan 8.360 nan 0.000 0.452 315 R N 0.492 120.941 120.500 -0.085 0.000 2.120 315 R HA -0.173 4.165 4.340 -0.003 0.000 0.234 315 R C 2.336 178.631 176.300 -0.008 0.000 1.123 315 R CA 1.196 57.275 56.100 -0.035 0.000 0.975 315 R CB -0.133 30.153 30.300 -0.022 0.000 0.866 315 R HN 0.057 nan 8.270 nan 0.000 0.446 316 Q N 0.983 120.778 119.800 -0.009 0.000 2.119 316 Q HA -0.080 4.258 4.340 -0.003 0.000 0.201 316 Q C 1.844 177.851 176.000 0.011 0.000 0.972 316 Q CA 1.535 57.340 55.803 0.003 0.000 0.847 316 Q CB 0.012 28.752 28.738 0.003 0.000 0.903 316 Q HN 0.168 nan 8.270 nan 0.000 0.433 317 R N -0.701 119.810 120.500 0.020 0.000 2.081 317 R HA -0.087 4.251 4.340 -0.003 0.000 0.235 317 R C 2.206 178.531 176.300 0.042 0.000 1.131 317 R CA 1.509 57.633 56.100 0.041 0.000 0.960 317 R CB -0.539 29.809 30.300 0.080 0.000 0.856 317 R HN 0.203 nan 8.270 nan 0.000 0.436 318 V N 1.130 121.070 119.914 0.044 0.000 2.295 318 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 318 V C 2.330 178.442 176.094 0.031 0.000 1.049 318 V CA 2.013 64.347 62.300 0.056 0.000 1.024 318 V CB -0.540 31.328 31.823 0.074 0.000 0.648 318 V HN 0.394 nan 8.190 nan 0.000 0.447 319 E N 0.159 120.371 120.200 0.020 0.000 2.085 319 E HA -0.274 4.074 4.350 -0.003 0.000 0.194 319 E C 2.181 178.778 176.600 -0.006 0.000 0.994 319 E CA 1.717 58.122 56.400 0.008 0.000 0.801 319 E CB -0.073 29.631 29.700 0.006 0.000 0.743 319 E HN 0.718 nan 8.360 nan 0.000 0.453 320 E N -0.170 120.027 120.200 -0.005 0.000 2.106 320 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 320 E C 1.979 178.558 176.600 -0.036 0.000 0.984 320 E CA 0.808 57.198 56.400 -0.017 0.000 0.806 320 E CB -0.089 29.607 29.700 -0.007 0.000 0.750 320 E HN 0.353 nan 8.360 nan 0.000 0.458 321 A N 1.033 123.834 122.820 -0.031 0.000 1.933 321 A HA -0.151 4.168 4.320 -0.003 0.000 0.218 321 A C 2.150 179.672 177.584 -0.103 0.000 1.175 321 A CA 1.007 53.004 52.037 -0.067 0.000 0.628 321 A CB -0.553 18.421 19.000 -0.043 0.000 0.814 321 A HN 0.136 nan 8.150 nan 0.000 0.444 322 L N -0.918 120.267 121.223 -0.064 0.000 2.093 322 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 322 L C 2.547 179.363 176.870 -0.089 0.000 1.085 322 L CA 1.491 56.288 54.840 -0.072 0.000 0.755 322 L CB -0.573 41.471 42.059 -0.025 0.000 0.904 322 L HN 0.455 nan 8.230 nan 0.000 0.435 323 E N 0.303 120.461 120.200 -0.070 0.000 2.077 323 E HA -0.224 4.124 4.350 -0.003 0.000 0.193 323 E C 2.339 178.882 176.600 -0.094 0.000 0.989 323 E CA 1.163 57.523 56.400 -0.068 0.000 0.800 323 E CB -0.188 29.483 29.700 -0.047 0.000 0.746 323 E HN 0.485 nan 8.360 nan 0.000 0.452 324 A N 0.860 123.613 122.820 -0.112 0.000 1.986 324 A HA -0.196 4.122 4.320 -0.003 0.000 0.220 324 A C 2.125 179.588 177.584 -0.202 0.000 1.171 324 A CA 1.210 53.162 52.037 -0.142 0.000 0.640 324 A CB -0.531 18.379 19.000 -0.150 0.000 0.811 324 A HN 0.161 nan 8.150 nan 0.000 0.451 325 L N -0.767 120.305 121.223 -0.251 0.000 2.095 325 L HA -0.016 4.322 4.340 -0.003 0.000 0.204 325 L C 1.418 178.158 176.870 -0.216 0.000 1.080 325 L CA 0.343 54.979 54.840 -0.340 0.000 0.759 325 L CB -0.257 41.545 42.059 -0.429 0.000 0.914 325 L HN 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