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 1zvm_1_A DATA FIRST_RESID 46 DATA SEQUENCE WRQQWSGPGT TKRFPETVLA RcVKYTEIHP EMRHVDcQSV WDAFKGAFIS DATA SEQUENCE KHPcDITEED YQPLMKLGTQ TVPcNKILLW SRIKDLAHQF TQVQRDMFTL DATA SEQUENCE EDTLLGYLAD DLTWcGEFAT SKINYQScPD WRKDcSNNPV SVFWKTVSRR DATA SEQUENCE FAEAAcDVVH VMLDGSRSKI FDKDSTFGSV EVHNLQPEKV QTLEAWVIHG DATA SEQUENCE GREDSRDLcQ DPTIKELESI ISKRNIQFSc KNIYRPDKFL QcVKNPEDSS DATA SEQUENCE cT 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 46 W HA 0.000 nan 4.660 nan 0.000 0.303 46 W C 0.000 176.483 176.519 -0.060 0.000 1.175 46 W CA 0.000 57.323 57.345 -0.036 0.000 1.226 46 W CB 0.000 29.443 29.460 -0.029 0.000 1.126 47 R N 3.070 123.129 120.500 -0.736 0.000 2.522 47 R HA 0.099 4.439 4.340 -0.000 0.000 0.284 47 R C 0.894 176.988 176.300 -0.343 0.000 1.032 47 R CA 1.200 56.910 56.100 -0.650 0.000 1.049 47 R CB 0.893 30.488 30.300 -1.174 0.000 0.956 47 R HN 0.268 nan 8.270 nan 0.000 0.422 48 Q N 1.829 121.509 119.800 -0.200 0.000 2.431 48 Q HA 0.114 4.454 4.340 -0.000 0.000 0.244 48 Q C -0.076 175.795 176.000 -0.215 0.000 0.880 48 Q CA 0.471 56.181 55.803 -0.155 0.000 0.954 48 Q CB 1.011 29.722 28.738 -0.045 0.000 1.105 48 Q HN 0.612 nan 8.270 nan 0.000 0.558 49 Q N -1.251 118.406 119.800 -0.239 0.000 2.511 49 Q HA 0.299 4.639 4.340 -0.000 0.000 0.289 49 Q C -1.537 174.322 176.000 -0.234 0.000 1.021 49 Q CA -0.674 54.993 55.803 -0.226 0.000 0.785 49 Q CB 1.636 30.347 28.738 -0.045 0.000 1.472 49 Q HN 0.056 nan 8.270 nan 0.000 0.411 50 W N -0.211 121.091 121.300 0.005 0.000 2.166 50 W HA 0.254 4.914 4.660 -0.000 0.000 0.364 50 W C 1.081 177.613 176.519 0.021 0.000 1.344 50 W CA -0.378 56.967 57.345 0.001 0.000 1.471 50 W CB 0.765 30.208 29.460 -0.027 0.000 1.220 50 W HN 0.576 nan 8.180 nan 0.000 0.666 51 S N -0.077 115.815 115.700 0.319 0.000 2.524 51 S HA 0.162 4.632 4.470 -0.000 0.000 0.216 51 S C 0.566 175.245 174.600 0.131 0.000 0.987 51 S CA 0.042 58.351 58.200 0.182 0.000 0.909 51 S CB -0.003 63.289 63.200 0.154 0.000 0.781 51 S HN 0.546 nan 8.310 nan 0.000 0.521 52 G N 2.030 110.904 108.800 0.124 0.000 2.521 52 G HA2 0.566 4.526 3.960 -0.000 0.000 0.323 52 G HA3 0.566 4.526 3.960 -0.000 0.000 0.323 52 G C -3.136 171.799 174.900 0.058 0.000 1.211 52 G CA -1.842 43.295 45.100 0.062 0.000 0.979 52 G HN 0.016 nan 8.290 nan 0.000 0.490 53 P HA 0.208 nan 4.420 nan 0.000 0.269 53 P C 0.692 178.002 177.300 0.018 0.000 1.215 53 P CA 0.085 63.205 63.100 0.034 0.000 0.780 53 P CB 0.746 32.460 31.700 0.024 0.000 0.898 54 G N 0.961 109.789 108.800 0.047 0.000 2.621 54 G HA2 0.212 4.172 3.960 -0.000 0.000 0.271 54 G HA3 0.212 4.172 3.960 -0.000 0.000 0.271 54 G C -0.437 174.452 174.900 -0.018 0.000 1.236 54 G CA -0.320 44.802 45.100 0.036 0.000 0.958 54 G HN 0.393 nan 8.290 nan 0.000 0.512 55 T N 1.051 115.542 114.554 -0.105 0.000 2.934 55 T HA 0.197 4.547 4.350 -0.000 0.000 0.306 55 T C 0.927 175.646 174.700 0.031 0.000 1.042 55 T CA 0.356 62.333 62.100 -0.204 0.000 1.145 55 T CB 0.237 68.794 68.868 -0.518 0.000 0.982 55 T HN 0.493 nan 8.240 nan 0.000 0.544 56 T N 4.007 118.603 114.554 0.070 0.000 2.946 56 T HA 0.034 4.384 4.350 -0.000 0.000 0.312 56 T C 0.613 175.521 174.700 0.348 0.000 1.066 56 T CA 0.047 62.273 62.100 0.209 0.000 1.138 56 T CB 0.290 69.311 68.868 0.255 0.000 1.014 56 T HN 0.445 nan 8.240 nan 0.000 0.544 57 K N 2.377 122.943 120.400 0.276 0.000 2.379 57 K HA 0.089 4.409 4.320 -0.000 0.000 0.284 57 K C 0.278 176.988 176.600 0.184 0.000 1.044 57 K CA -0.404 56.025 56.287 0.236 0.000 0.974 57 K CB 0.249 32.808 32.500 0.098 0.000 0.962 57 K HN 0.468 nan 8.250 nan 0.000 0.474 58 R N 2.713 123.320 120.500 0.178 0.000 3.527 58 R HA -0.200 4.140 4.340 -0.000 0.000 0.288 58 R C 0.438 176.784 176.300 0.077 0.000 1.146 58 R CA 0.733 56.877 56.100 0.074 0.000 0.778 58 R CB -2.709 27.592 30.300 0.002 0.000 1.289 58 R HN 0.808 nan 8.270 nan 0.000 0.454 59 F N 1.946 121.937 119.950 0.070 0.000 2.171 59 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 59 F C -0.700 174.935 175.800 -0.275 0.000 1.090 59 F CA 1.422 59.401 58.000 -0.036 0.000 1.293 59 F CB -0.479 38.558 39.000 0.061 0.000 1.013 59 F HN 0.075 nan 8.300 nan 0.000 0.486 60 P HA -0.119 nan 4.420 nan 0.000 0.216 60 P C 1.187 177.896 177.300 -0.984 0.000 1.153 60 P CA 1.800 64.166 63.100 -1.223 0.000 0.844 60 P CB 0.033 31.286 31.700 -0.744 0.000 0.787 61 E N -1.124 118.762 120.200 -0.524 0.000 2.106 61 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 61 E C 1.917 178.315 176.600 -0.336 0.000 0.984 61 E CA 1.480 57.659 56.400 -0.369 0.000 0.806 61 E CB -1.132 28.442 29.700 -0.211 0.000 0.750 61 E HN 0.195 nan 8.360 nan 0.000 0.458 62 T N 0.140 114.494 114.554 -0.333 0.000 2.777 62 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 62 T C 2.019 176.506 174.700 -0.355 0.000 1.040 62 T CA 1.068 63.005 62.100 -0.272 0.000 1.141 62 T CB -0.245 68.506 68.868 -0.195 0.000 0.868 62 T HN -0.031 nan 8.240 nan 0.000 0.444 63 V N 1.456 121.017 119.914 -0.589 0.000 2.307 63 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 63 V C 2.386 178.296 176.094 -0.307 0.000 1.045 63 V CA 1.278 63.263 62.300 -0.526 0.000 1.024 63 V CB -0.635 30.701 31.823 -0.811 0.000 0.651 63 V HN 0.311 nan 8.190 nan 0.000 0.449 64 L N 0.783 121.771 121.223 -0.391 0.000 2.017 64 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 64 L C 2.462 179.259 176.870 -0.122 0.000 1.073 64 L CA 2.410 57.113 54.840 -0.228 0.000 0.745 64 L CB -0.965 40.904 42.059 -0.316 0.000 0.894 64 L HN 0.219 nan 8.230 nan 0.000 0.432 65 A N -0.291 122.444 122.820 -0.142 0.000 1.865 65 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 65 A C 2.416 180.015 177.584 0.024 0.000 1.191 65 A CA 2.024 54.025 52.037 -0.059 0.000 0.623 65 A CB -0.637 18.319 19.000 -0.073 0.000 0.826 65 A HN 0.509 nan 8.150 nan 0.000 0.444 66 R N -1.223 119.286 120.500 0.015 0.000 2.091 66 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 66 R C 2.389 178.872 176.300 0.306 0.000 1.136 66 R CA 1.507 57.715 56.100 0.181 0.000 0.959 66 R CB -1.022 29.238 30.300 -0.065 0.000 0.856 66 R HN 0.696 nan 8.270 nan 0.000 0.437 67 c N 0.411 119.103 118.600 0.152 0.000 2.413 67 c HA -0.069 4.501 4.570 -0.000 0.000 0.276 67 c C 2.607 176.794 174.090 0.161 0.000 1.248 67 c CA 0.674 57.096 56.329 0.156 0.000 1.742 67 c CB -0.723 41.836 42.510 0.082 0.000 2.017 67 c HN 0.292 nan 8.230 nan 0.000 0.481 68 V N 1.108 121.087 119.914 0.109 0.000 2.307 68 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 68 V C 2.830 178.991 176.094 0.112 0.000 1.045 68 V CA 1.997 64.348 62.300 0.086 0.000 1.024 68 V CB -0.778 31.072 31.823 0.044 0.000 0.651 68 V HN 0.465 nan 8.190 nan 0.000 0.449 69 K N -0.775 119.711 120.400 0.143 0.000 2.097 69 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 69 K C 2.142 178.818 176.600 0.127 0.000 1.049 69 K CA 1.797 58.165 56.287 0.135 0.000 0.933 69 K CB -0.446 32.168 32.500 0.189 0.000 0.717 69 K HN 0.611 nan 8.250 nan 0.000 0.442 70 Y N 1.483 121.820 120.300 0.062 0.000 2.163 70 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 70 Y C 2.371 178.318 175.900 0.078 0.000 1.136 70 Y CA 2.509 60.602 58.100 -0.012 0.000 1.147 70 Y CB -0.412 38.020 38.460 -0.047 0.000 0.987 70 Y HN 0.225 nan 8.280 nan 0.000 0.509 71 T N -1.510 113.197 114.554 0.255 0.000 3.007 71 T HA -0.204 4.146 4.350 -0.000 0.000 0.270 71 T C 1.439 176.182 174.700 0.073 0.000 1.107 71 T CA 1.355 63.554 62.100 0.166 0.000 1.118 71 T CB -0.521 68.420 68.868 0.122 0.000 0.889 71 T HN 0.750 nan 8.240 nan 0.000 0.506 72 E N 0.972 121.196 120.200 0.041 0.000 2.086 72 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 72 E C 2.203 178.771 176.600 -0.053 0.000 0.975 72 E CA 0.375 56.776 56.400 0.002 0.000 0.813 72 E CB -0.495 29.208 29.700 0.004 0.000 0.768 72 E HN 0.508 nan 8.360 nan 0.000 0.457 73 I N 0.630 121.138 120.570 -0.103 0.000 2.315 73 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 73 I C 0.489 176.378 176.117 -0.380 0.000 1.117 73 I CA 0.895 62.051 61.300 -0.240 0.000 1.404 73 I CB -0.178 37.642 38.000 -0.300 0.000 1.071 73 I HN 0.149 nan 8.210 nan 0.000 0.419 74 H N 0.372 119.278 119.070 -0.274 0.000 2.643 74 H HA 0.204 4.760 4.556 -0.000 0.000 0.259 74 H C -1.849 173.446 175.328 -0.054 0.000 1.298 74 H CA -1.914 54.022 56.048 -0.186 0.000 1.301 74 H CB 0.484 30.074 29.762 -0.287 0.000 1.422 74 H HN -0.080 nan 8.280 nan 0.000 0.521 75 P HA -0.261 nan 4.420 nan 0.000 0.217 75 P C 1.450 178.812 177.300 0.103 0.000 1.148 75 P CA 1.300 64.432 63.100 0.052 0.000 0.834 75 P CB 0.419 32.131 31.700 0.020 0.000 0.783 76 E N -0.991 119.288 120.200 0.130 0.000 2.204 76 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 76 E C 1.227 177.967 176.600 0.235 0.000 0.990 76 E CA 1.176 57.670 56.400 0.156 0.000 0.821 76 E CB -0.808 28.984 29.700 0.153 0.000 0.750 76 E HN 0.261 nan 8.360 nan 0.000 0.477 77 M N 0.708 120.451 119.600 0.239 0.000 2.431 77 M HA 0.164 4.644 4.480 -0.000 0.000 0.237 77 M C 1.889 178.262 176.300 0.122 0.000 1.130 77 M CA 0.058 55.500 55.300 0.237 0.000 1.002 77 M CB -0.414 32.321 32.600 0.225 0.000 1.524 77 M HN 0.093 nan 8.290 nan 0.000 0.482 78 R N 1.332 121.930 120.500 0.162 0.000 2.154 78 R HA -0.216 4.124 4.340 -0.000 0.000 0.248 78 R C 1.936 178.284 176.300 0.079 0.000 1.155 78 R CA 1.957 58.119 56.100 0.104 0.000 0.979 78 R CB -0.415 29.948 30.300 0.105 0.000 0.869 78 R HN 0.544 nan 8.270 nan 0.000 0.452 79 H N -0.921 118.183 119.070 0.057 0.000 2.559 79 H HA 0.047 4.603 4.556 0.000 0.000 0.273 79 H C 0.234 175.592 175.328 0.051 0.000 1.000 79 H CA 0.269 56.345 56.048 0.048 0.000 1.195 79 H CB -0.574 29.213 29.762 0.042 0.000 1.368 79 H HN -0.040 nan 8.280 nan 0.000 0.592 80 V N 2.823 122.412 119.914 -0.542 0.000 2.521 80 V HA -0.049 4.071 4.120 -0.000 0.000 0.286 80 V C 0.275 176.302 176.094 -0.111 0.000 1.034 80 V CA -0.058 62.022 62.300 -0.367 0.000 1.045 80 V CB 1.079 32.732 31.823 -0.283 0.000 0.974 80 V HN 0.285 nan 8.190 nan 0.000 0.480 81 D N 3.712 124.080 120.400 -0.053 0.000 2.411 81 D HA 0.193 4.833 4.640 -0.000 0.000 0.225 81 D C 0.848 177.161 176.300 0.020 0.000 1.156 81 D CA -0.264 53.736 54.000 0.000 0.000 0.874 81 D CB 0.972 41.783 40.800 0.018 0.000 1.034 81 D HN 0.555 nan 8.370 nan 0.000 0.502 82 c N 2.764 121.382 118.600 0.029 0.000 2.422 82 c HA -0.125 4.445 4.570 -0.000 0.000 0.279 82 c C 2.356 176.502 174.090 0.094 0.000 1.305 82 c CA 0.518 56.880 56.329 0.055 0.000 1.757 82 c CB -0.661 41.876 42.510 0.045 0.000 1.962 82 c HN 0.701 nan 8.230 nan 0.000 0.499 83 Q N 1.418 121.269 119.800 0.086 0.000 2.124 83 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 83 Q C 2.177 178.266 176.000 0.148 0.000 0.977 83 Q CA 2.157 58.039 55.803 0.132 0.000 0.850 83 Q CB -0.408 28.386 28.738 0.093 0.000 0.901 83 Q HN 0.584 nan 8.270 nan 0.000 0.429 84 S N -0.875 114.878 115.700 0.089 0.000 2.382 84 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 84 S C 1.867 176.509 174.600 0.069 0.000 1.027 84 S CA 1.092 59.328 58.200 0.060 0.000 0.991 84 S CB -0.335 62.888 63.200 0.039 0.000 0.823 84 S HN 0.271 nan 8.310 nan 0.000 0.469 85 V N 1.621 121.592 119.914 0.096 0.000 2.255 85 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 85 V C 1.952 178.162 176.094 0.193 0.000 1.051 85 V CA 1.829 64.199 62.300 0.118 0.000 1.018 85 V CB -0.756 31.137 31.823 0.116 0.000 0.641 85 V HN 0.743 nan 8.190 nan 0.000 0.445 86 W N 1.348 122.668 121.300 0.034 0.000 2.317 86 W HA -0.261 4.399 4.660 0.000 0.000 0.318 86 W C 2.167 178.712 176.519 0.045 0.000 1.227 86 W CA 2.083 59.433 57.345 0.008 0.000 1.269 86 W CB -0.353 29.066 29.460 -0.069 0.000 1.155 86 W HN 0.347 nan 8.180 nan 0.000 0.484 87 D N 0.694 120.972 120.400 -0.203 0.000 2.133 87 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 87 D C 2.316 178.454 176.300 -0.269 0.000 0.997 87 D CA 2.152 55.952 54.000 -0.333 0.000 0.840 87 D CB -0.820 39.912 40.800 -0.112 0.000 0.947 87 D HN 0.251 nan 8.370 nan 0.000 0.452 88 A N 0.022 122.774 122.820 -0.113 0.000 1.929 88 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 88 A C 2.149 179.716 177.584 -0.030 0.000 1.176 88 A CA 0.654 52.653 52.037 -0.064 0.000 0.628 88 A CB -0.915 18.079 19.000 -0.009 0.000 0.816 88 A HN 0.262 nan 8.150 nan 0.000 0.444 89 F N 0.463 120.309 119.950 -0.174 0.000 2.051 89 F HA -0.188 4.339 4.527 0.000 0.000 0.296 89 F C 2.453 178.136 175.800 -0.195 0.000 1.122 89 F CA 1.915 59.859 58.000 -0.093 0.000 1.201 89 F CB -0.013 38.934 39.000 -0.090 0.000 0.978 89 F HN 0.209 nan 8.300 nan 0.000 0.472 90 K N 0.332 120.497 120.400 -0.391 0.000 2.032 90 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 90 K C 2.145 178.378 176.600 -0.611 0.000 1.048 90 K CA 1.612 57.430 56.287 -0.781 0.000 0.927 90 K CB -0.829 30.910 32.500 -1.267 0.000 0.712 90 K HN 0.376 nan 8.250 nan 0.000 0.441 91 G N 0.208 108.771 108.800 -0.394 0.000 2.479 91 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 91 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 91 G C 1.501 176.264 174.900 -0.229 0.000 1.115 91 G CA 0.888 45.821 45.100 -0.279 0.000 0.757 91 G HN 0.469 nan 8.290 nan 0.000 0.560 92 A N 0.475 123.186 122.820 -0.182 0.000 1.969 92 A HA 0.214 4.534 4.320 -0.000 0.000 0.218 92 A C 1.956 179.482 177.584 -0.097 0.000 1.169 92 A CA 1.619 53.526 52.037 -0.217 0.000 0.635 92 A CB -0.310 18.417 19.000 -0.454 0.000 0.810 92 A HN 0.867 nan 8.150 nan 0.000 0.445 93 F N -1.055 118.848 119.950 -0.078 0.000 2.834 93 F HA 0.416 4.943 4.527 -0.000 0.000 0.332 93 F C 0.389 176.202 175.800 0.022 0.000 1.056 93 F CA -1.173 56.831 58.000 0.006 0.000 1.178 93 F CB -0.286 38.808 39.000 0.156 0.000 1.037 93 F HN 0.073 nan 8.300 nan 0.000 0.580 94 I N 0.134 120.290 120.570 -0.689 0.000 2.754 94 I HA 0.362 4.532 4.170 -0.000 0.000 0.285 94 I C 0.909 176.942 176.117 -0.140 0.000 1.166 94 I CA 0.080 61.140 61.300 -0.400 0.000 1.417 94 I CB 0.712 38.446 38.000 -0.443 0.000 1.382 94 I HN 0.304 nan 8.210 nan 0.000 0.588 95 S N 1.587 117.261 115.700 -0.043 0.000 3.261 95 S HA -0.196 4.274 4.470 -0.000 0.000 0.287 95 S C -0.030 174.630 174.600 0.099 0.000 1.281 95 S CA 1.104 59.312 58.200 0.014 0.000 1.053 95 S CB -1.592 61.596 63.200 -0.020 0.000 1.251 95 S HN 0.849 nan 8.310 nan 0.000 0.659 96 K N 0.878 121.354 120.400 0.128 0.000 2.259 96 K HA 0.363 4.683 4.320 -0.000 0.000 0.249 96 K C -0.134 176.631 176.600 0.276 0.000 0.942 96 K CA -0.826 55.574 56.287 0.189 0.000 0.816 96 K CB 1.093 33.663 32.500 0.116 0.000 1.155 96 K HN 0.318 nan 8.250 nan 0.000 0.428 97 H N 5.012 124.212 119.070 0.216 0.000 2.975 97 H HA 0.039 4.595 4.556 -0.000 0.000 0.303 97 H C -1.711 173.686 175.328 0.116 0.000 1.023 97 H CA -1.251 54.920 56.048 0.206 0.000 1.473 97 H CB 1.059 30.820 29.762 -0.002 0.000 1.498 97 H HN 0.328 nan 8.280 nan 0.000 0.549 98 P HA -0.055 nan 4.420 nan 0.000 0.250 98 P C 0.283 177.323 177.300 -0.434 0.000 1.239 98 P CA 0.495 63.383 63.100 -0.353 0.000 0.756 98 P CB -0.402 31.013 31.700 -0.476 0.000 1.013 99 c N -1.157 117.277 118.600 -0.277 0.000 3.525 99 c HA 0.249 4.819 4.570 -0.000 0.000 0.289 99 c C 0.802 174.951 174.090 0.098 0.000 1.496 99 c CA -0.193 56.098 56.329 -0.062 0.000 1.804 99 c CB -0.165 42.400 42.510 0.092 0.000 2.708 99 c HN 0.194 nan 8.230 nan 0.000 0.642 100 D N 0.930 121.404 120.400 0.123 0.000 2.720 100 D HA 0.234 4.874 4.640 -0.000 0.000 0.285 100 D C 0.091 176.437 176.300 0.076 0.000 1.359 100 D CA 0.045 54.105 54.000 0.101 0.000 0.818 100 D CB 0.508 41.373 40.800 0.108 0.000 1.108 100 D HN 0.258 nan 8.370 nan 0.000 0.474 101 I N 1.976 122.589 120.570 0.072 0.000 2.519 101 I HA 0.149 4.319 4.170 -0.000 0.000 0.287 101 I C 1.336 177.513 176.117 0.099 0.000 1.047 101 I CA 0.103 61.455 61.300 0.087 0.000 1.381 101 I CB 0.967 39.045 38.000 0.130 0.000 1.417 101 I HN -0.066 nan 8.210 nan 0.000 0.540 102 T N 0.984 115.591 114.554 0.089 0.000 2.888 102 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 102 T C 0.750 175.533 174.700 0.139 0.000 1.063 102 T CA -0.719 61.438 62.100 0.096 0.000 1.010 102 T CB 2.012 70.914 68.868 0.057 0.000 1.214 102 T HN 0.554 nan 8.240 nan 0.000 0.533 103 E N -0.045 120.230 120.200 0.125 0.000 2.150 103 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 103 E C 1.860 178.529 176.600 0.116 0.000 0.985 103 E CA 0.725 57.213 56.400 0.146 0.000 0.814 103 E CB 0.054 29.800 29.700 0.078 0.000 0.752 103 E HN 0.559 nan 8.360 nan 0.000 0.466 104 E N 1.098 121.335 120.200 0.062 0.000 2.118 104 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 104 E C 1.613 178.218 176.600 0.009 0.000 0.992 104 E CA 0.836 57.255 56.400 0.032 0.000 0.804 104 E CB -0.198 29.511 29.700 0.016 0.000 0.741 104 E HN 0.266 nan 8.360 nan 0.000 0.458 105 D N -0.379 120.009 120.400 -0.020 0.000 2.158 105 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 105 D C 1.427 177.589 176.300 -0.230 0.000 0.995 105 D CA 1.053 54.970 54.000 -0.139 0.000 0.846 105 D CB -0.213 40.467 40.800 -0.201 0.000 0.941 105 D HN 0.371 nan 8.370 nan 0.000 0.456 106 Y N 0.386 120.706 120.300 0.033 0.000 2.466 106 Y HA 0.037 4.587 4.550 -0.000 0.000 0.272 106 Y C 2.332 178.211 175.900 -0.035 0.000 1.169 106 Y CA -0.181 57.919 58.100 0.000 0.000 1.285 106 Y CB 0.275 38.730 38.460 -0.007 0.000 1.078 106 Y HN -0.143 nan 8.280 nan 0.000 0.523 107 Q N 1.305 121.152 119.800 0.078 0.000 2.077 107 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 107 Q C -0.876 175.137 176.000 0.023 0.000 0.989 107 Q CA 1.986 57.812 55.803 0.039 0.000 0.853 107 Q CB -1.205 27.545 28.738 0.020 0.000 0.907 107 Q HN 0.317 nan 8.270 nan 0.000 0.418 108 P HA -0.128 nan 4.420 nan 0.000 0.217 108 P C 1.458 178.764 177.300 0.010 0.000 1.150 108 P CA 0.858 63.959 63.100 0.002 0.000 0.832 108 P CB -0.174 31.516 31.700 -0.017 0.000 0.787 109 L N -1.734 119.502 121.223 0.021 0.000 2.109 109 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 109 L C 2.076 178.946 176.870 0.001 0.000 1.086 109 L CA 1.921 56.768 54.840 0.012 0.000 0.760 109 L CB -1.033 41.025 42.059 -0.001 0.000 0.910 109 L HN -0.131 nan 8.230 nan 0.000 0.437 110 M N -0.429 119.175 119.600 0.006 0.000 2.117 110 M HA -0.237 4.243 4.480 -0.000 0.000 0.262 110 M C 2.299 178.598 176.300 -0.002 0.000 1.065 110 M CA 1.642 56.930 55.300 -0.020 0.000 1.114 110 M CB -1.134 31.453 32.600 -0.023 0.000 1.361 110 M HN 0.313 nan 8.290 nan 0.000 0.408 111 K N 0.686 121.091 120.400 0.010 0.000 2.002 111 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 111 K C 1.988 178.608 176.600 0.033 0.000 1.048 111 K CA 1.190 57.489 56.287 0.019 0.000 0.930 111 K CB -0.113 32.398 32.500 0.018 0.000 0.714 111 K HN 0.262 nan 8.250 nan 0.000 0.438 112 L N -0.415 120.825 121.223 0.028 0.000 2.201 112 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 112 L C 2.088 178.976 176.870 0.030 0.000 1.105 112 L CA 1.111 55.971 54.840 0.034 0.000 0.775 112 L CB -0.255 41.818 42.059 0.024 0.000 0.913 112 L HN 0.376 nan 8.230 nan 0.000 0.440 113 G N -1.145 107.664 108.800 0.015 0.000 3.284 113 G HA2 0.018 3.978 3.960 -0.000 0.000 0.236 113 G HA3 0.018 3.978 3.960 -0.000 0.000 0.236 113 G C 0.474 175.383 174.900 0.015 0.000 1.158 113 G CA -0.197 44.903 45.100 0.001 0.000 0.774 113 G HN 0.087 nan 8.290 nan 0.000 0.545 114 T N 0.941 115.520 114.554 0.042 0.000 2.866 114 T HA 0.215 4.565 4.350 -0.000 0.000 0.293 114 T C -0.056 174.686 174.700 0.071 0.000 1.005 114 T CA 0.775 62.903 62.100 0.046 0.000 1.162 114 T CB 0.843 69.742 68.868 0.051 0.000 0.968 114 T HN 0.474 nan 8.240 nan 0.000 0.530 115 Q N 2.295 122.123 119.800 0.048 0.000 2.315 115 Q HA 0.361 4.701 4.340 -0.000 0.000 0.273 115 Q C -1.355 174.657 176.000 0.021 0.000 1.053 115 Q CA -0.715 55.121 55.803 0.056 0.000 0.817 115 Q CB 1.614 30.383 28.738 0.051 0.000 1.326 115 Q HN 0.535 nan 8.270 nan 0.000 0.423 116 T N 2.763 117.322 114.554 0.009 0.000 2.728 116 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 116 T C -0.580 174.068 174.700 -0.087 0.000 0.940 116 T CA -0.322 61.761 62.100 -0.028 0.000 1.013 116 T CB 0.805 69.663 68.868 -0.015 0.000 0.912 116 T HN 0.348 nan 8.240 nan 0.000 0.484 117 V N 6.428 126.252 119.914 -0.150 0.000 2.459 117 V HA 0.330 4.450 4.120 -0.000 0.000 0.295 117 V C -2.122 173.838 176.094 -0.222 0.000 1.029 117 V CA -2.335 59.766 62.300 -0.331 0.000 0.874 117 V CB 1.429 33.011 31.823 -0.401 0.000 0.985 117 V HN 0.683 nan 8.190 nan 0.000 0.438 118 P HA -0.009 nan 4.420 nan 0.000 0.257 118 P C 0.975 178.253 177.300 -0.037 0.000 1.189 118 P CA 0.024 63.108 63.100 -0.026 0.000 0.780 118 P CB -0.012 31.744 31.700 0.094 0.000 0.772 119 c N 1.524 120.092 118.600 -0.053 0.000 2.430 119 c HA -0.057 4.513 4.570 -0.000 0.000 0.288 119 c C 1.428 175.497 174.090 -0.035 0.000 1.448 119 c CA 0.424 56.707 56.329 -0.077 0.000 1.784 119 c CB -1.540 40.922 42.510 -0.079 0.000 1.776 119 c HN 0.544 nan 8.230 nan 0.000 0.547 120 N N -0.334 118.378 118.700 0.020 0.000 2.235 120 N HA 0.103 4.843 4.740 -0.000 0.000 0.209 120 N C 0.380 175.962 175.510 0.121 0.000 1.122 120 N CA 0.133 53.214 53.050 0.051 0.000 0.845 120 N CB -0.273 38.247 38.487 0.055 0.000 1.004 120 N HN 0.369 nan 8.380 nan 0.000 0.499 121 K N 0.538 121.028 120.400 0.151 0.000 2.618 121 K HA 0.367 4.687 4.320 -0.000 0.000 0.207 121 K C -0.538 176.255 176.600 0.321 0.000 1.058 121 K CA -0.280 56.170 56.287 0.271 0.000 1.086 121 K CB 0.443 33.164 32.500 0.367 0.000 0.827 121 K HN 0.106 nan 8.250 nan 0.000 0.481 122 I N 1.305 121.988 120.570 0.189 0.000 2.365 122 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 122 I C -0.233 176.013 176.117 0.215 0.000 1.004 122 I CA -0.834 60.567 61.300 0.169 0.000 1.311 122 I CB 1.009 38.946 38.000 -0.105 0.000 1.401 122 I HN 0.042 nan 8.210 nan 0.000 0.491 123 L N 7.362 128.777 121.223 0.320 0.000 2.342 123 L HA 0.486 4.826 4.340 -0.000 0.000 0.276 123 L C -0.859 176.199 176.870 0.314 0.000 0.997 123 L CA -0.500 54.473 54.840 0.222 0.000 0.838 123 L CB 1.366 43.581 42.059 0.260 0.000 1.224 123 L HN 0.450 nan 8.230 nan 0.000 0.416 124 L N 4.967 126.282 121.223 0.154 0.000 2.399 124 L HA 0.592 4.932 4.340 -0.000 0.000 0.265 124 L C -0.630 176.259 176.870 0.032 0.000 1.089 124 L CA -0.577 54.327 54.840 0.107 0.000 0.802 124 L CB 1.490 43.588 42.059 0.065 0.000 1.180 124 L HN 0.598 nan 8.230 nan 0.000 0.454 125 W N 0.496 121.738 121.300 -0.097 0.000 3.137 125 W HA 0.609 5.269 4.660 -0.000 0.000 0.324 125 W C -1.637 174.780 176.519 -0.169 0.000 1.253 125 W CA -0.942 56.299 57.345 -0.174 0.000 1.183 125 W CB 1.512 30.918 29.460 -0.089 0.000 1.424 125 W HN 0.411 nan 8.180 nan 0.000 0.566 126 S N 1.792 117.525 115.700 0.055 0.000 2.779 126 S HA 0.478 4.948 4.470 -0.000 0.000 0.293 126 S C -0.086 174.629 174.600 0.190 0.000 1.150 126 S CA -0.467 57.723 58.200 -0.017 0.000 1.057 126 S CB 0.525 63.682 63.200 -0.071 0.000 1.021 126 S HN 0.624 nan 8.310 nan 0.000 0.485 127 R N 2.124 122.806 120.500 0.304 0.000 3.531 127 R HA -0.152 4.188 4.340 -0.000 0.000 0.280 127 R C -0.108 176.284 176.300 0.152 0.000 1.130 127 R CA 1.224 57.455 56.100 0.219 0.000 0.757 127 R CB -2.027 28.319 30.300 0.077 0.000 1.218 127 R HN 0.690 nan 8.270 nan 0.000 0.454 128 I N -1.453 119.216 120.570 0.165 0.000 2.727 128 I HA 0.062 4.232 4.170 -0.000 0.000 0.319 128 I C 1.162 177.050 176.117 -0.381 0.000 1.510 128 I CA -0.420 60.845 61.300 -0.058 0.000 0.795 128 I CB 0.041 38.048 38.000 0.012 0.000 1.827 128 I HN 0.187 nan 8.210 nan 0.000 0.624 129 K N 0.694 120.609 120.400 -0.808 0.000 2.044 129 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 129 K C 1.139 177.150 176.600 -0.983 0.000 1.049 129 K CA 2.505 57.848 56.287 -1.573 0.000 0.927 129 K CB 0.112 31.724 32.500 -1.481 0.000 0.713 129 K HN 0.463 nan 8.250 nan 0.000 0.443 130 D N 0.654 120.748 120.400 -0.510 0.000 2.133 130 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 130 D C 1.827 178.038 176.300 -0.149 0.000 0.997 130 D CA 0.946 54.789 54.000 -0.262 0.000 0.840 130 D CB -0.172 40.545 40.800 -0.137 0.000 0.947 130 D HN 0.173 nan 8.370 nan 0.000 0.452 131 L N 0.607 121.753 121.223 -0.128 0.000 2.072 131 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 131 L C 2.109 179.021 176.870 0.070 0.000 1.079 131 L CA 1.443 56.292 54.840 0.015 0.000 0.752 131 L CB -0.777 41.308 42.059 0.044 0.000 0.906 131 L HN -0.036 nan 8.230 nan 0.000 0.436 132 A N -1.300 121.461 122.820 -0.098 0.000 1.902 132 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 132 A C 2.105 179.825 177.584 0.227 0.000 1.181 132 A CA 1.862 53.907 52.037 0.015 0.000 0.623 132 A CB -0.882 17.935 19.000 -0.305 0.000 0.818 132 A HN 0.623 nan 8.150 nan 0.000 0.443 133 H N -0.393 118.630 119.070 -0.078 0.000 2.428 133 H HA -0.012 4.544 4.556 -0.000 0.000 0.296 133 H C 2.158 177.513 175.328 0.046 0.000 1.062 133 H CA 1.483 57.527 56.048 -0.006 0.000 1.350 133 H CB -0.340 29.387 29.762 -0.059 0.000 1.403 133 H HN 0.661 nan 8.280 nan 0.000 0.533 134 Q N -0.776 119.132 119.800 0.180 0.000 2.172 134 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 134 Q C 1.916 177.991 176.000 0.125 0.000 0.964 134 Q CA 0.927 56.801 55.803 0.120 0.000 0.855 134 Q CB -0.131 28.668 28.738 0.101 0.000 0.918 134 Q HN 0.370 nan 8.270 nan 0.000 0.444 135 F N 1.670 121.675 119.950 0.092 0.000 2.102 135 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 135 F C 2.439 178.279 175.800 0.067 0.000 1.105 135 F CA 1.934 59.995 58.000 0.102 0.000 1.239 135 F CB -0.466 38.684 39.000 0.250 0.000 0.991 135 F HN 0.048 nan 8.300 nan 0.000 0.474 136 T N -2.296 112.316 114.554 0.097 0.000 2.995 136 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 136 T C 1.722 176.331 174.700 -0.153 0.000 1.091 136 T CA 0.807 62.869 62.100 -0.063 0.000 1.128 136 T CB -0.366 68.562 68.868 0.100 0.000 0.891 136 T HN 0.288 nan 8.240 nan 0.000 0.492 137 Q N 0.482 120.226 119.800 -0.094 0.000 2.297 137 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 137 Q C 2.396 178.305 176.000 -0.151 0.000 0.962 137 Q CA 0.748 56.492 55.803 -0.098 0.000 0.879 137 Q CB -0.196 28.517 28.738 -0.041 0.000 0.947 137 Q HN 0.538 nan 8.270 nan 0.000 0.462 138 V N -0.242 119.539 119.914 -0.222 0.000 2.521 138 V HA -0.060 4.060 4.120 -0.000 0.000 0.239 138 V C 1.066 176.966 176.094 -0.323 0.000 1.053 138 V CA 0.612 62.760 62.300 -0.253 0.000 1.073 138 V CB 0.016 31.677 31.823 -0.270 0.000 0.746 138 V HN 0.161 nan 8.190 nan 0.000 0.476 139 Q N 0.659 120.151 119.800 -0.514 0.000 3.006 139 Q HA 0.199 4.539 4.340 -0.000 0.000 0.260 139 Q C 1.246 177.052 176.000 -0.324 0.000 1.356 139 Q CA 0.235 55.752 55.803 -0.477 0.000 1.070 139 Q CB -0.136 28.099 28.738 -0.839 0.000 1.507 139 Q HN 0.329 nan 8.270 nan 0.000 0.568 140 R N 0.584 120.939 120.500 -0.243 0.000 2.249 140 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 140 R C 0.775 176.919 176.300 -0.260 0.000 1.121 140 R CA 1.425 57.386 56.100 -0.232 0.000 0.997 140 R CB 0.120 30.310 30.300 -0.183 0.000 0.867 140 R HN 0.636 nan 8.270 nan 0.000 0.465 141 D N -0.551 119.752 120.400 -0.161 0.000 2.349 141 D HA -0.067 4.573 4.640 -0.000 0.000 0.224 141 D C 0.588 176.873 176.300 -0.024 0.000 1.029 141 D CA 0.407 54.365 54.000 -0.071 0.000 0.879 141 D CB 0.205 41.022 40.800 0.028 0.000 0.906 141 D HN 0.133 nan 8.370 nan 0.000 0.528 142 M N 0.063 119.608 119.600 -0.092 0.000 2.537 142 M HA 0.437 4.917 4.480 -0.000 0.000 0.324 142 M C -1.204 175.091 176.300 -0.007 0.000 1.187 142 M CA -0.743 54.638 55.300 0.135 0.000 0.993 142 M CB 1.920 34.704 32.600 0.307 0.000 1.666 142 M HN -0.272 nan 8.290 nan 0.000 0.461 143 F N -0.217 119.913 119.950 0.299 0.000 2.551 143 F HA 0.570 5.097 4.527 -0.000 0.000 0.316 143 F C 0.541 176.625 175.800 0.473 0.000 1.089 143 F CA -0.808 57.406 58.000 0.357 0.000 0.915 143 F CB 1.944 41.187 39.000 0.404 0.000 1.186 143 F HN 0.489 nan 8.300 nan 0.000 0.456 144 T N -0.601 114.300 114.554 0.579 0.000 2.948 144 T HA 0.396 4.746 4.350 -0.000 0.000 0.285 144 T C 0.979 175.792 174.700 0.188 0.000 1.019 144 T CA -0.842 61.584 62.100 0.544 0.000 1.013 144 T CB 1.334 70.559 68.868 0.596 0.000 1.117 144 T HN 0.703 nan 8.240 nan 0.000 0.533 145 L N 0.210 121.348 121.223 -0.143 0.000 2.043 145 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 145 L C 2.123 178.946 176.870 -0.079 0.000 1.075 145 L CA 1.858 56.308 54.840 -0.649 0.000 0.752 145 L CB -0.432 41.479 42.059 -0.248 0.000 0.891 145 L HN 0.772 nan 8.230 nan 0.000 0.432 146 E N -0.374 119.965 120.200 0.232 0.000 2.516 146 E HA -0.124 4.226 4.350 -0.000 0.000 0.199 146 E C 1.051 177.769 176.600 0.197 0.000 1.069 146 E CA 0.408 56.975 56.400 0.277 0.000 0.876 146 E CB -0.080 29.819 29.700 0.332 0.000 0.843 146 E HN 0.453 nan 8.360 nan 0.000 0.530 147 D N -0.021 120.495 120.400 0.193 0.000 2.349 147 D HA -0.010 4.630 4.640 -0.000 0.000 0.214 147 D C 0.406 176.934 176.300 0.379 0.000 1.063 147 D CA 0.418 54.587 54.000 0.283 0.000 0.847 147 D CB 0.256 41.239 40.800 0.304 0.000 0.933 147 D HN 0.208 nan 8.370 nan 0.000 0.513 148 T N -1.382 113.285 114.554 0.189 0.000 2.918 148 T HA 0.221 4.571 4.350 -0.000 0.000 0.283 148 T C 1.389 175.895 174.700 -0.324 0.000 1.001 148 T CA -0.819 61.306 62.100 0.040 0.000 1.041 148 T CB 2.107 70.967 68.868 -0.014 0.000 1.028 148 T HN -0.165 nan 8.240 nan 0.000 0.511 149 L N 2.227 122.999 121.223 -0.753 0.000 1.978 149 L HA -0.098 4.242 4.340 -0.000 0.000 0.218 149 L C 2.323 178.975 176.870 -0.363 0.000 1.075 149 L CA 1.815 56.005 54.840 -1.084 0.000 0.767 149 L CB -1.197 40.479 42.059 -0.638 0.000 0.890 149 L HN 0.845 nan 8.230 nan 0.000 0.434 150 L N -0.566 120.550 121.223 -0.178 0.000 2.042 150 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 150 L C 2.532 179.441 176.870 0.065 0.000 1.076 150 L CA 1.403 56.223 54.840 -0.034 0.000 0.749 150 L CB -1.417 40.611 42.059 -0.052 0.000 0.893 150 L HN 0.555 nan 8.230 nan 0.000 0.432 151 G N -1.411 107.422 108.800 0.055 0.000 2.403 151 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 151 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 151 G C 1.474 176.565 174.900 0.319 0.000 1.154 151 G CA 0.453 45.694 45.100 0.234 0.000 0.784 151 G HN 0.351 nan 8.290 nan 0.000 0.538 152 Y N 1.278 121.607 120.300 0.049 0.000 2.242 152 Y HA 0.035 4.585 4.550 -0.000 0.000 0.291 152 Y C 2.500 178.445 175.900 0.075 0.000 1.137 152 Y CA 1.032 59.175 58.100 0.072 0.000 1.181 152 Y CB -0.169 38.292 38.460 0.002 0.000 0.989 152 Y HN 0.093 nan 8.280 nan 0.000 0.527 153 L N -0.357 120.877 121.223 0.018 0.000 2.042 153 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 153 L C 2.577 179.395 176.870 -0.086 0.000 1.076 153 L CA 1.497 56.291 54.840 -0.075 0.000 0.749 153 L CB -0.884 41.185 42.059 0.018 0.000 0.893 153 L HN 0.354 nan 8.230 nan 0.000 0.432 154 A N -1.606 121.206 122.820 -0.012 0.000 2.147 154 A HA -0.041 4.279 4.320 -0.000 0.000 0.211 154 A C 0.641 178.526 177.584 0.502 0.000 1.160 154 A CA -0.177 51.898 52.037 0.062 0.000 0.781 154 A CB -0.260 18.436 19.000 -0.508 0.000 0.842 154 A HN 0.271 nan 8.150 nan 0.000 0.475 155 D N 1.145 121.863 120.400 0.530 0.000 2.586 155 D HA 0.089 4.729 4.640 -0.000 0.000 0.234 155 D C -0.030 176.467 176.300 0.329 0.000 1.132 155 D CA 1.174 55.490 54.000 0.526 0.000 0.860 155 D CB 0.099 41.118 40.800 0.366 0.000 1.159 155 D HN 0.251 nan 8.370 nan 0.000 0.490 156 D N 1.015 121.592 120.400 0.295 0.000 3.046 156 D HA -0.198 4.442 4.640 -0.000 0.000 0.210 156 D C -0.254 176.181 176.300 0.226 0.000 1.124 156 D CA 0.706 54.823 54.000 0.195 0.000 0.986 156 D CB -1.188 39.692 40.800 0.133 0.000 1.118 156 D HN 0.381 nan 8.370 nan 0.000 0.416 157 L N -0.452 120.985 121.223 0.357 0.000 2.334 157 L HA 0.650 4.990 4.340 -0.000 0.000 0.270 157 L C 0.855 177.958 176.870 0.388 0.000 1.018 157 L CA -0.485 54.594 54.840 0.399 0.000 0.811 157 L CB 2.110 44.489 42.059 0.533 0.000 1.271 157 L HN -0.030 nan 8.230 nan 0.000 0.443 158 T N -0.041 114.636 114.554 0.204 0.000 2.900 158 T HA 0.701 5.051 4.350 -0.000 0.000 0.295 158 T C -1.708 172.832 174.700 -0.268 0.000 1.044 158 T CA -0.420 61.600 62.100 -0.132 0.000 0.995 158 T CB 1.342 70.118 68.868 -0.154 0.000 1.072 158 T HN 0.655 nan 8.240 nan 0.000 0.473 159 W N 2.245 123.174 121.300 -0.620 0.000 3.146 159 W HA 0.701 5.361 4.660 -0.000 0.000 0.319 159 W C -1.476 174.589 176.519 -0.756 0.000 1.258 159 W CA -0.934 55.850 57.345 -0.935 0.000 1.189 159 W CB 0.122 28.520 29.460 -1.770 0.000 1.412 159 W HN 1.037 nan 8.180 nan 0.000 0.567 160 c N 0.870 119.196 118.600 -0.456 0.000 3.275 160 c HA 0.955 5.525 4.570 -0.000 0.000 0.345 160 c C 0.188 174.419 174.090 0.236 0.000 1.257 160 c CA -0.009 56.205 56.329 -0.192 0.000 1.203 160 c CB 1.230 43.570 42.510 -0.284 0.000 1.492 160 c HN 1.686 nan 8.230 nan 0.000 0.484 161 G N 0.282 109.320 108.800 0.397 0.000 3.119 161 G HA2 0.853 4.813 3.960 -0.000 0.000 0.206 161 G HA3 0.853 4.813 3.960 -0.000 0.000 0.206 161 G C -1.313 173.707 174.900 0.201 0.000 1.313 161 G CA -0.610 44.659 45.100 0.282 0.000 1.010 161 G HN 0.984 nan 8.290 nan 0.000 0.578 162 E N -1.090 119.209 120.200 0.164 0.000 2.367 162 E HA 0.338 4.688 4.350 -0.000 0.000 0.273 162 E C -0.007 176.696 176.600 0.172 0.000 0.903 162 E CA -0.777 55.735 56.400 0.187 0.000 0.764 162 E CB 2.293 32.041 29.700 0.081 0.000 1.252 162 E HN 0.458 nan 8.360 nan 0.000 0.446 163 F N 0.017 120.052 119.950 0.141 0.000 2.615 163 F HA 0.313 4.840 4.527 0.000 0.000 0.297 163 F C 1.533 177.376 175.800 0.072 0.000 1.124 163 F CA 0.487 58.557 58.000 0.117 0.000 1.451 163 F CB 0.141 39.243 39.000 0.171 0.000 1.103 163 F HN 0.435 nan 8.300 nan 0.000 0.569 164 A N 0.329 122.608 122.820 -0.902 0.000 2.178 164 A HA 0.272 4.591 4.320 -0.000 0.000 0.211 164 A C 1.209 178.625 177.584 -0.280 0.000 1.157 164 A CA 0.961 52.575 52.037 -0.706 0.000 0.780 164 A CB -0.834 17.677 19.000 -0.816 0.000 0.828 164 A HN 0.517 nan 8.150 nan 0.000 0.476 165 T N -4.453 109.998 114.554 -0.172 0.000 2.626 165 T HA 0.467 4.817 4.350 -0.000 0.000 0.279 165 T C 0.393 175.067 174.700 -0.044 0.000 0.983 165 T CA 0.373 62.423 62.100 -0.083 0.000 1.059 165 T CB 1.117 69.953 68.868 -0.054 0.000 1.396 165 T HN 0.436 nan 8.240 nan 0.000 0.519 166 S N -1.484 114.201 115.700 -0.024 0.000 2.663 166 S HA 0.370 4.840 4.470 -0.000 0.000 0.243 166 S C 0.105 174.707 174.600 0.003 0.000 1.009 166 S CA -0.740 57.445 58.200 -0.026 0.000 0.988 166 S CB -0.426 62.759 63.200 -0.026 0.000 0.896 166 S HN 0.614 nan 8.310 nan 0.000 0.502 167 K N 1.172 121.590 120.400 0.030 0.000 2.098 167 K HA 0.501 4.821 4.320 -0.000 0.000 0.261 167 K C -0.505 176.156 176.600 0.100 0.000 0.987 167 K CA -0.612 55.725 56.287 0.084 0.000 0.916 167 K CB 1.176 33.733 32.500 0.095 0.000 1.039 167 K HN 0.273 nan 8.250 nan 0.000 0.455 168 I N 1.754 122.413 120.570 0.149 0.000 2.428 168 I HA 0.019 4.189 4.170 -0.000 0.000 0.289 168 I C 0.385 176.484 176.117 -0.031 0.000 1.019 168 I CA -0.235 61.104 61.300 0.065 0.000 1.351 168 I CB 0.819 38.816 38.000 -0.005 0.000 1.412 168 I HN 0.579 nan 8.210 nan 0.000 0.513 169 N N 4.782 123.449 118.700 -0.055 0.000 2.437 169 N HA 0.147 4.887 4.740 -0.000 0.000 0.243 169 N C -0.092 175.344 175.510 -0.123 0.000 1.041 169 N CA -0.291 52.762 53.050 0.006 0.000 0.940 169 N CB 0.498 39.047 38.487 0.103 0.000 1.133 169 N HN 0.473 nan 8.380 nan 0.000 0.506 170 Y N 1.410 121.770 120.300 0.100 0.000 2.462 170 Y HA 0.038 4.588 4.550 0.000 0.000 0.261 170 Y C 2.297 178.240 175.900 0.072 0.000 1.146 170 Y CA -0.021 58.128 58.100 0.081 0.000 1.283 170 Y CB 0.183 38.691 38.460 0.079 0.000 1.090 170 Y HN 0.652 nan 8.280 nan 0.000 0.526 171 Q N 0.934 120.853 119.800 0.198 0.000 2.049 171 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 171 Q C 0.202 176.280 176.000 0.130 0.000 0.971 171 Q CA 1.391 57.281 55.803 0.145 0.000 0.833 171 Q CB 0.300 29.107 28.738 0.115 0.000 0.896 171 Q HN 0.396 nan 8.270 nan 0.000 0.434 172 S N -2.390 113.401 115.700 0.152 0.000 2.595 172 S HA 0.552 5.022 4.470 -0.000 0.000 0.270 172 S C -1.268 173.458 174.600 0.211 0.000 1.145 172 S CA -1.083 57.221 58.200 0.173 0.000 0.825 172 S CB 1.609 64.936 63.200 0.212 0.000 1.107 172 S HN 0.253 nan 8.310 nan 0.000 0.461 173 c N 2.162 120.815 118.600 0.088 0.000 2.994 173 c HA 0.769 5.339 4.570 -0.000 0.000 0.305 173 c C -2.652 171.249 174.090 -0.315 0.000 1.251 173 c CA -1.285 54.927 56.329 -0.195 0.000 1.478 173 c CB 1.882 44.224 42.510 -0.279 0.000 1.922 173 c HN 0.821 nan 8.230 nan 0.000 0.472 174 P HA 0.045 nan 4.420 nan 0.000 0.264 174 P C -1.077 176.082 177.300 -0.235 0.000 1.183 174 P CA 0.646 63.373 63.100 -0.622 0.000 0.763 174 P CB 0.468 31.535 31.700 -1.056 0.000 0.807 175 D N 2.139 122.504 120.400 -0.058 0.000 2.249 175 D HA 0.084 4.724 4.640 -0.000 0.000 0.246 175 D C 1.056 177.391 176.300 0.058 0.000 1.114 175 D CA -0.500 53.517 54.000 0.028 0.000 0.854 175 D CB 0.321 41.164 40.800 0.072 0.000 1.132 175 D HN 0.330 nan 8.370 nan 0.000 0.461 176 W N 5.236 126.485 121.300 -0.085 0.000 2.305 176 W HA -0.255 4.405 4.660 -0.000 0.000 0.308 176 W C 1.933 178.433 176.519 -0.032 0.000 1.226 176 W CA 1.702 59.006 57.345 -0.067 0.000 1.253 176 W CB 0.022 29.447 29.460 -0.059 0.000 1.146 176 W HN 0.518 nan 8.180 nan 0.000 0.507 177 R N 0.181 120.638 120.500 -0.071 0.000 2.075 177 R HA -0.040 4.300 4.340 -0.000 0.000 0.220 177 R C 2.207 178.404 176.300 -0.172 0.000 1.118 177 R CA 1.392 57.312 56.100 -0.300 0.000 0.986 177 R CB -0.370 29.921 30.300 -0.015 0.000 0.884 177 R HN 0.112 nan 8.270 nan 0.000 0.439 178 K N -0.170 120.209 120.400 -0.035 0.000 2.228 178 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 178 K C 1.015 177.648 176.600 0.056 0.000 1.051 178 K CA 1.193 57.490 56.287 0.016 0.000 0.960 178 K CB 0.210 32.748 32.500 0.064 0.000 0.743 178 K HN 0.261 nan 8.250 nan 0.000 0.458 179 D N -0.405 120.024 120.400 0.048 0.000 2.943 179 D HA 0.048 4.688 4.640 -0.000 0.000 0.282 179 D C 0.797 177.118 176.300 0.034 0.000 1.148 179 D CA 0.695 54.767 54.000 0.121 0.000 1.006 179 D CB 0.332 41.231 40.800 0.166 0.000 1.168 179 D HN 0.273 nan 8.370 nan 0.000 0.450 180 c N -0.334 118.216 118.600 -0.084 0.000 3.283 180 c HA 0.487 5.057 4.570 -0.000 0.000 0.359 180 c C 1.481 175.478 174.090 -0.155 0.000 1.160 180 c CA -0.368 55.894 56.329 -0.112 0.000 1.232 180 c CB 0.963 43.438 42.510 -0.059 0.000 1.571 180 c HN 0.260 nan 8.230 nan 0.000 0.522 181 S N 0.680 116.271 115.700 -0.181 0.000 2.414 181 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 181 S C 0.604 175.290 174.600 0.143 0.000 1.022 181 S CA 1.105 59.267 58.200 -0.063 0.000 0.958 181 S CB -0.501 62.642 63.200 -0.095 0.000 0.797 181 S HN 0.829 nan 8.310 nan 0.000 0.493 182 N N 3.966 122.697 118.700 0.052 0.000 3.091 182 N HA 0.150 4.890 4.740 -0.000 0.000 0.301 182 N C -0.491 175.030 175.510 0.018 0.000 1.325 182 N CA -0.048 53.043 53.050 0.068 0.000 1.143 182 N CB -0.353 38.170 38.487 0.061 0.000 1.450 182 N HN 0.730 nan 8.380 nan 0.000 0.542 183 N N -0.592 118.100 118.700 -0.014 0.000 2.463 183 N HA 0.245 4.985 4.740 -0.000 0.000 0.270 183 N C -2.137 173.332 175.510 -0.068 0.000 1.205 183 N CA -1.278 51.692 53.050 -0.133 0.000 0.974 183 N CB 1.319 39.663 38.487 -0.239 0.000 1.197 183 N HN -0.210 nan 8.380 nan 0.000 0.504 184 P HA -0.188 nan 4.420 nan 0.000 0.216 184 P C 1.624 178.865 177.300 -0.098 0.000 1.157 184 P CA 1.077 64.166 63.100 -0.018 0.000 0.880 184 P CB 0.204 31.727 31.700 -0.295 0.000 0.791 185 V N -0.567 118.998 119.914 -0.582 0.000 2.270 185 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 185 V C 2.345 178.440 176.094 0.001 0.000 1.043 185 V CA 2.417 64.357 62.300 -0.600 0.000 1.014 185 V CB -1.439 29.953 31.823 -0.718 0.000 0.645 185 V HN 0.141 nan 8.190 nan 0.000 0.447 186 S N -0.051 115.657 115.700 0.013 0.000 2.382 186 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 186 S C 1.962 176.633 174.600 0.117 0.000 1.027 186 S CA 1.410 59.661 58.200 0.084 0.000 0.991 186 S CB -0.184 63.082 63.200 0.109 0.000 0.823 186 S HN 0.382 nan 8.310 nan 0.000 0.469 187 V N 1.219 121.215 119.914 0.137 0.000 2.453 187 V HA -0.091 4.028 4.120 -0.000 0.000 0.247 187 V C 1.805 177.895 176.094 -0.006 0.000 1.048 187 V CA 1.430 63.816 62.300 0.145 0.000 1.049 187 V CB -0.730 31.259 31.823 0.276 0.000 0.672 187 V HN 0.500 nan 8.190 nan 0.000 0.457 188 F N 0.249 120.024 119.950 -0.293 0.000 2.051 188 F HA -0.207 4.320 4.527 0.000 0.000 0.296 188 F C 2.054 177.574 175.800 -0.467 0.000 1.122 188 F CA 1.813 59.326 58.000 -0.811 0.000 1.201 188 F CB -0.475 38.077 39.000 -0.747 0.000 0.978 188 F HN 0.153 nan 8.300 nan 0.000 0.472 189 W N 1.076 122.309 121.300 -0.110 0.000 2.363 189 W HA -0.132 4.528 4.660 -0.000 0.000 0.296 189 W C 2.637 179.012 176.519 -0.240 0.000 1.212 189 W CA 1.318 58.556 57.345 -0.179 0.000 1.260 189 W CB -0.433 29.024 29.460 -0.005 0.000 1.131 189 W HN -0.044 nan 8.180 nan 0.000 0.530 190 K N 0.033 120.449 120.400 0.027 0.000 2.057 190 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 190 K C 1.676 178.226 176.600 -0.084 0.000 1.049 190 K CA 1.933 58.210 56.287 -0.017 0.000 0.931 190 K CB -0.412 32.095 32.500 0.011 0.000 0.714 190 K HN 0.067 nan 8.250 nan 0.000 0.440 191 T N 0.657 115.101 114.554 -0.183 0.000 2.737 191 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 191 T C 1.784 176.326 174.700 -0.263 0.000 1.038 191 T CA 1.182 63.157 62.100 -0.207 0.000 1.144 191 T CB -0.162 68.561 68.868 -0.242 0.000 0.866 191 T HN 0.051 nan 8.240 nan 0.000 0.434 192 V N 1.036 120.669 119.914 -0.469 0.000 2.667 192 V HA -0.083 4.037 4.120 -0.000 0.000 0.252 192 V C 2.470 178.489 176.094 -0.125 0.000 1.065 192 V CA 1.508 63.572 62.300 -0.393 0.000 1.083 192 V CB -0.467 30.904 31.823 -0.754 0.000 0.692 192 V HN 0.413 nan 8.190 nan 0.000 0.468 193 S N -0.332 115.331 115.700 -0.061 0.000 2.368 193 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 193 S C 2.004 176.646 174.600 0.070 0.000 1.029 193 S CA 1.661 59.891 58.200 0.051 0.000 0.988 193 S CB -0.355 62.864 63.200 0.032 0.000 0.838 193 S HN 0.625 nan 8.310 nan 0.000 0.462 194 R N 1.188 121.695 120.500 0.011 0.000 2.080 194 R HA -0.071 4.269 4.340 -0.000 0.000 0.236 194 R C 2.405 178.720 176.300 0.025 0.000 1.137 194 R CA 1.474 57.580 56.100 0.010 0.000 0.943 194 R CB -0.156 30.137 30.300 -0.013 0.000 0.846 194 R HN 0.264 nan 8.270 nan 0.000 0.431 195 R N -0.784 119.728 120.500 0.019 0.000 2.091 195 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 195 R C 2.215 178.568 176.300 0.088 0.000 1.136 195 R CA 1.745 57.864 56.100 0.031 0.000 0.959 195 R CB -0.451 29.853 30.300 0.007 0.000 0.856 195 R HN 0.224 nan 8.270 nan 0.000 0.437 196 F N 1.058 120.987 119.950 -0.037 0.000 2.113 196 F HA -0.119 4.408 4.527 0.000 0.000 0.297 196 F C 2.309 178.109 175.800 -0.001 0.000 1.103 196 F CA 1.342 59.336 58.000 -0.010 0.000 1.248 196 F CB -0.530 38.482 39.000 0.019 0.000 0.999 196 F HN -0.008 nan 8.300 nan 0.000 0.475 197 A N -0.398 122.461 122.820 0.064 0.000 1.902 197 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 197 A C 2.199 179.737 177.584 -0.076 0.000 1.181 197 A CA 1.692 53.713 52.037 -0.028 0.000 0.623 197 A CB -1.037 17.979 19.000 0.026 0.000 0.818 197 A HN 0.527 nan 8.150 nan 0.000 0.443 198 E N -0.220 119.954 120.200 -0.043 0.000 2.209 198 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 198 E C 1.814 178.370 176.600 -0.072 0.000 0.993 198 E CA 0.949 57.322 56.400 -0.046 0.000 0.819 198 E CB -0.181 29.505 29.700 -0.024 0.000 0.745 198 E HN 0.569 nan 8.360 nan 0.000 0.477 199 A N 0.694 123.447 122.820 -0.112 0.000 2.132 199 A HA 0.371 4.691 4.320 -0.000 0.000 0.213 199 A C 1.184 178.669 177.584 -0.165 0.000 1.154 199 A CA 0.505 52.463 52.037 -0.132 0.000 0.753 199 A CB -0.115 18.797 19.000 -0.147 0.000 0.826 199 A HN 0.313 nan 8.150 nan 0.000 0.469 200 A N -0.283 122.415 122.820 -0.204 0.000 2.520 200 A HA 0.387 4.707 4.320 -0.000 0.000 0.235 200 A C 0.570 178.090 177.584 -0.107 0.000 1.065 200 A CA 0.534 52.463 52.037 -0.179 0.000 0.764 200 A CB -0.765 18.132 19.000 -0.172 0.000 1.002 200 A HN 1.510 nan 8.150 nan 0.000 0.502 201 c N 0.416 118.965 118.600 -0.086 0.000 3.291 201 c HA 0.844 5.414 4.570 -0.000 0.000 0.316 201 c C 0.185 174.247 174.090 -0.047 0.000 1.391 201 c CA -0.003 56.292 56.329 -0.058 0.000 1.394 201 c CB 0.835 43.318 42.510 -0.044 0.000 1.744 201 c HN 1.060 nan 8.230 nan 0.000 0.461 202 D N 0.335 120.712 120.400 -0.037 0.000 4.072 202 D HA -0.221 4.419 4.640 -0.000 0.000 0.146 202 D C -0.109 176.157 176.300 -0.057 0.000 0.777 202 D CA 1.855 55.836 54.000 -0.031 0.000 1.099 202 D CB -1.384 39.410 40.800 -0.010 0.000 0.497 202 D HN 0.911 nan 8.370 nan 0.000 0.483 203 V N 1.447 121.320 119.914 -0.067 0.000 2.350 203 V HA 0.467 4.587 4.120 -0.000 0.000 0.276 203 V C 0.289 176.235 176.094 -0.246 0.000 1.028 203 V CA -0.570 61.633 62.300 -0.162 0.000 0.860 203 V CB 1.511 33.244 31.823 -0.150 0.000 0.990 203 V HN 0.292 nan 8.190 nan 0.000 0.453 204 V N 5.017 124.760 119.914 -0.285 0.000 2.513 204 V HA 0.498 4.618 4.120 -0.000 0.000 0.299 204 V C -0.498 175.357 176.094 -0.399 0.000 1.035 204 V CA -0.755 61.402 62.300 -0.239 0.000 0.889 204 V CB 1.660 33.415 31.823 -0.113 0.000 0.988 204 V HN 0.924 nan 8.190 nan 0.000 0.440 205 H N 1.786 120.730 119.070 -0.209 0.000 2.529 205 H HA 0.779 5.335 4.556 -0.000 0.000 0.348 205 H C -0.652 174.404 175.328 -0.454 0.000 1.152 205 H CA -0.624 55.141 56.048 -0.473 0.000 1.202 205 H CB 2.118 31.348 29.762 -0.886 0.000 1.562 205 H HN 0.490 nan 8.280 nan 0.000 0.515 206 V N 3.761 123.428 119.914 -0.411 0.000 2.623 206 V HA 0.324 4.444 4.120 -0.000 0.000 0.304 206 V C -0.896 174.976 176.094 -0.369 0.000 1.054 206 V CA -0.731 61.337 62.300 -0.386 0.000 0.882 206 V CB 1.581 33.090 31.823 -0.523 0.000 1.002 206 V HN 0.781 nan 8.190 nan 0.000 0.424 207 M N 6.879 126.341 119.600 -0.230 0.000 2.188 207 M HA 0.600 5.080 4.480 -0.000 0.000 0.357 207 M C -1.486 174.784 176.300 -0.050 0.000 1.204 207 M CA -0.224 55.032 55.300 -0.073 0.000 1.095 207 M CB 0.920 33.536 32.600 0.027 0.000 1.604 207 M HN 0.600 nan 8.290 nan 0.000 0.464 208 L N 2.835 124.048 121.223 -0.017 0.000 2.388 208 L HA 0.437 4.777 4.340 -0.000 0.000 0.264 208 L C -0.701 176.176 176.870 0.013 0.000 0.998 208 L CA -1.029 53.810 54.840 -0.002 0.000 0.817 208 L CB 2.065 44.130 42.059 0.010 0.000 1.338 208 L HN 0.535 nan 8.230 nan 0.000 0.414 209 D N 1.469 121.879 120.400 0.017 0.000 2.393 209 D HA 0.140 4.780 4.640 -0.000 0.000 0.232 209 D C 0.975 177.262 176.300 -0.022 0.000 1.192 209 D CA -0.019 53.981 54.000 0.000 0.000 0.882 209 D CB 1.798 42.603 40.800 0.008 0.000 1.038 209 D HN 0.716 nan 8.370 nan 0.000 0.499 210 G N 2.122 110.883 108.800 -0.063 0.000 2.882 210 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.206 210 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.206 210 G C 1.157 175.985 174.900 -0.120 0.000 1.155 210 G CA 0.549 45.572 45.100 -0.128 0.000 0.800 210 G HN 0.465 nan 8.290 nan 0.000 0.524 211 S N -0.815 114.845 115.700 -0.066 0.000 2.539 211 S HA 0.343 4.813 4.470 -0.000 0.000 0.221 211 S C 0.878 175.464 174.600 -0.024 0.000 0.987 211 S CA -0.613 57.561 58.200 -0.044 0.000 0.929 211 S CB 0.633 63.819 63.200 -0.024 0.000 0.832 211 S HN 0.073 nan 8.310 nan 0.000 0.492 212 R N 2.127 122.616 120.500 -0.020 0.000 2.528 212 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 212 R C 1.579 177.873 176.300 -0.009 0.000 1.056 212 R CA 0.319 56.413 56.100 -0.010 0.000 1.117 212 R CB 0.671 30.968 30.300 -0.005 0.000 1.085 212 R HN 0.429 nan 8.270 nan 0.000 0.530 213 S N 0.603 116.299 115.700 -0.007 0.000 2.419 213 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 213 S C 0.305 174.903 174.600 -0.003 0.000 1.016 213 S CA 0.989 59.186 58.200 -0.005 0.000 0.974 213 S CB 0.070 63.268 63.200 -0.004 0.000 0.786 213 S HN 0.468 nan 8.310 nan 0.000 0.492 214 K N 0.563 120.959 120.400 -0.007 0.000 2.579 214 K HA 0.460 4.780 4.320 -0.000 0.000 0.225 214 K C 0.092 176.699 176.600 0.011 0.000 0.992 214 K CA -0.225 56.058 56.287 -0.007 0.000 1.018 214 K CB 1.011 33.484 32.500 -0.045 0.000 1.249 214 K HN 0.151 nan 8.250 nan 0.000 0.489 215 I N 1.208 121.805 120.570 0.044 0.000 2.151 215 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 215 I C 0.821 177.025 176.117 0.146 0.000 1.080 215 I CA 1.524 62.865 61.300 0.068 0.000 1.339 215 I CB -0.014 38.024 38.000 0.063 0.000 1.039 215 I HN 0.383 nan 8.210 nan 0.000 0.409 216 F N 1.593 121.559 119.950 0.027 0.000 2.427 216 F HA 0.404 4.931 4.527 -0.000 0.000 0.346 216 F C -0.552 175.278 175.800 0.049 0.000 1.120 216 F CA -1.391 56.646 58.000 0.062 0.000 1.033 216 F CB 0.758 39.798 39.000 0.067 0.000 1.126 216 F HN -0.173 nan 8.300 nan 0.000 0.462 217 D N 5.960 125.928 120.400 -0.720 0.000 2.454 217 D HA 0.158 4.798 4.640 -0.000 0.000 0.247 217 D C 0.700 176.473 176.300 -0.879 0.000 1.129 217 D CA -0.396 53.231 54.000 -0.621 0.000 0.877 217 D CB 1.254 41.896 40.800 -0.263 0.000 1.082 217 D HN 0.763 nan 8.370 nan 0.000 0.537 218 K N 1.885 121.747 120.400 -0.895 0.000 2.362 218 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 218 K C -0.003 176.464 176.600 -0.221 0.000 1.045 218 K CA 1.024 57.006 56.287 -0.509 0.000 0.936 218 K CB 0.269 32.669 32.500 -0.166 0.000 0.747 218 K HN 0.157 nan 8.250 nan 0.000 0.467 219 D N 1.619 121.903 120.400 -0.192 0.000 2.342 219 D HA 0.019 4.659 4.640 -0.000 0.000 0.221 219 D C 0.219 176.470 176.300 -0.081 0.000 1.101 219 D CA 0.195 54.150 54.000 -0.076 0.000 0.837 219 D CB 0.541 41.329 40.800 -0.020 0.000 0.938 219 D HN 0.381 nan 8.370 nan 0.000 0.508 220 S N -1.270 114.349 115.700 -0.135 0.000 2.738 220 S HA 0.240 4.710 4.470 -0.000 0.000 0.284 220 S C 1.484 176.021 174.600 -0.105 0.000 1.146 220 S CA -0.453 57.671 58.200 -0.127 0.000 0.997 220 S CB 1.554 64.695 63.200 -0.098 0.000 1.081 220 S HN -0.124 nan 8.310 nan 0.000 0.553 221 T N 0.709 115.182 114.554 -0.134 0.000 2.746 221 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 221 T C 1.286 175.963 174.700 -0.038 0.000 1.039 221 T CA 1.646 63.678 62.100 -0.113 0.000 1.142 221 T CB -0.633 68.131 68.868 -0.174 0.000 0.866 221 T HN 0.552 nan 8.240 nan 0.000 0.444 222 F N 2.100 121.973 119.950 -0.130 0.000 2.102 222 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 222 F C 2.352 178.185 175.800 0.054 0.000 1.105 222 F CA 1.362 59.330 58.000 -0.053 0.000 1.239 222 F CB -0.828 38.156 39.000 -0.026 0.000 0.991 222 F HN 0.168 nan 8.300 nan 0.000 0.474 223 G N -1.403 107.354 108.800 -0.073 0.000 2.572 223 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 223 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 223 G C 1.524 176.417 174.900 -0.011 0.000 1.133 223 G CA 0.905 45.967 45.100 -0.064 0.000 0.791 223 G HN 0.532 nan 8.290 nan 0.000 0.538 224 S N -0.887 114.810 115.700 -0.005 0.000 2.591 224 S HA 0.132 4.602 4.470 -0.000 0.000 0.235 224 S C 2.044 176.713 174.600 0.114 0.000 1.074 224 S CA 0.846 59.100 58.200 0.091 0.000 0.925 224 S CB 0.112 63.329 63.200 0.029 0.000 0.818 224 S HN 0.009 nan 8.310 nan 0.000 0.535 225 V N 2.322 122.244 119.914 0.014 0.000 2.436 225 V HA 0.103 4.223 4.120 -0.000 0.000 0.240 225 V C 2.580 178.658 176.094 -0.026 0.000 1.040 225 V CA 1.452 63.757 62.300 0.008 0.000 1.052 225 V CB -0.697 31.120 31.823 -0.010 0.000 0.707 225 V HN 0.437 nan 8.190 nan 0.000 0.469 226 E N 0.982 121.131 120.200 -0.084 0.000 2.028 226 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 226 E C 2.267 178.720 176.600 -0.245 0.000 0.988 226 E CA 1.735 58.076 56.400 -0.099 0.000 0.799 226 E CB -0.386 29.337 29.700 0.039 0.000 0.755 226 E HN 0.548 nan 8.360 nan 0.000 0.447 227 V N -0.179 119.392 119.914 -0.571 0.000 2.332 227 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 227 V C 1.621 177.427 176.094 -0.480 0.000 1.055 227 V CA 2.146 64.063 62.300 -0.639 0.000 1.038 227 V CB -1.115 30.163 31.823 -0.909 0.000 0.651 227 V HN 0.242 nan 8.190 nan 0.000 0.450 228 H N 0.453 119.422 119.070 -0.168 0.000 2.559 228 H HA 0.175 4.731 4.556 -0.000 0.000 0.273 228 H C 1.555 176.835 175.328 -0.080 0.000 1.000 228 H CA 1.033 57.017 56.048 -0.106 0.000 1.195 228 H CB -0.159 29.553 29.762 -0.083 0.000 1.368 228 H HN 0.453 nan 8.280 nan 0.000 0.592 229 N N 0.508 119.191 118.700 -0.027 0.000 2.235 229 N HA 0.077 4.817 4.740 -0.000 0.000 0.209 229 N C -0.619 174.866 175.510 -0.041 0.000 1.122 229 N CA 0.086 53.125 53.050 -0.018 0.000 0.845 229 N CB 0.791 39.273 38.487 -0.009 0.000 1.004 229 N HN 0.278 nan 8.380 nan 0.000 0.499 230 L N 2.279 123.463 121.223 -0.065 0.000 2.283 230 L HA 0.181 4.521 4.340 -0.000 0.000 0.287 230 L C 0.149 176.990 176.870 -0.048 0.000 1.073 230 L CA -0.439 54.363 54.840 -0.063 0.000 0.822 230 L CB 0.675 42.689 42.059 -0.076 0.000 1.186 230 L HN -0.198 nan 8.230 nan 0.000 0.436 231 Q N 5.730 125.505 119.800 -0.041 0.000 2.295 231 Q HA 0.178 4.518 4.340 -0.000 0.000 0.259 231 Q C -1.614 174.367 176.000 -0.031 0.000 0.976 231 Q CA -2.090 53.694 55.803 -0.032 0.000 0.923 231 Q CB 1.082 29.802 28.738 -0.029 0.000 1.185 231 Q HN 0.375 nan 8.270 nan 0.000 0.410 232 P HA -0.153 nan 4.420 nan 0.000 0.222 232 P C 0.053 177.341 177.300 -0.020 0.000 1.147 232 P CA 1.057 64.144 63.100 -0.022 0.000 0.790 232 P CB 0.560 32.249 31.700 -0.017 0.000 0.780 233 E N 0.371 120.560 120.200 -0.019 0.000 2.347 233 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 233 E C 1.801 178.389 176.600 -0.020 0.000 1.008 233 E CA 1.091 57.481 56.400 -0.017 0.000 0.852 233 E CB -0.377 29.314 29.700 -0.016 0.000 0.783 233 E HN 0.416 nan 8.360 nan 0.000 0.505 234 K N -0.263 120.121 120.400 -0.026 0.000 2.344 234 K HA 0.208 4.528 4.320 -0.000 0.000 0.200 234 K C 0.060 176.640 176.600 -0.033 0.000 1.132 234 K CA 0.108 56.377 56.287 -0.030 0.000 0.935 234 K CB 0.840 33.316 32.500 -0.038 0.000 1.089 234 K HN -0.122 nan 8.250 nan 0.000 0.496 235 V N 3.203 123.095 119.914 -0.037 0.000 2.432 235 V HA 0.052 4.172 4.120 -0.000 0.000 0.271 235 V C 0.749 176.823 176.094 -0.034 0.000 1.046 235 V CA 0.068 62.343 62.300 -0.042 0.000 0.945 235 V CB 1.221 33.015 31.823 -0.048 0.000 0.992 235 V HN 0.255 nan 8.190 nan 0.000 0.471 236 Q N 2.327 122.106 119.800 -0.035 0.000 2.134 236 Q HA 0.113 4.453 4.340 -0.000 0.000 0.195 236 Q C 0.939 176.921 176.000 -0.030 0.000 0.958 236 Q CA 1.081 56.867 55.803 -0.027 0.000 0.840 236 Q CB 0.399 29.123 28.738 -0.023 0.000 0.918 236 Q HN 0.864 nan 8.270 nan 0.000 0.467 237 T N -1.391 113.133 114.554 -0.050 0.000 2.932 237 T HA 0.499 4.849 4.350 -0.000 0.000 0.318 237 T C -2.059 172.584 174.700 -0.094 0.000 1.265 237 T CA -0.903 61.164 62.100 -0.055 0.000 1.036 237 T CB 1.285 70.117 68.868 -0.061 0.000 1.209 237 T HN 0.047 nan 8.240 nan 0.000 0.484 238 L N 2.741 123.935 121.223 -0.049 0.000 2.287 238 L HA 0.732 5.072 4.340 -0.000 0.000 0.287 238 L C -0.295 176.499 176.870 -0.126 0.000 1.022 238 L CA -0.201 54.608 54.840 -0.052 0.000 0.814 238 L CB 1.294 43.411 42.059 0.097 0.000 1.217 238 L HN 0.871 nan 8.230 nan 0.000 0.420 239 E N 4.388 124.449 120.200 -0.232 0.000 2.155 239 E HA 0.675 5.025 4.350 -0.000 0.000 0.264 239 E C -1.183 175.308 176.600 -0.182 0.000 0.886 239 E CA -0.821 55.448 56.400 -0.218 0.000 0.752 239 E CB 1.430 31.097 29.700 -0.054 0.000 1.133 239 E HN 0.857 nan 8.360 nan 0.000 0.414 240 A N 4.577 127.317 122.820 -0.132 0.000 2.331 240 A HA 0.382 4.702 4.320 -0.000 0.000 0.283 240 A C -1.248 176.413 177.584 0.128 0.000 1.142 240 A CA -0.501 51.514 52.037 -0.036 0.000 0.812 240 A CB 0.368 19.457 19.000 0.148 0.000 1.074 240 A HN 0.603 nan 8.150 nan 0.000 0.497 241 W N 2.764 124.007 121.300 -0.095 0.000 2.296 241 W HA 0.458 5.118 4.660 -0.000 0.000 0.316 241 W C -0.828 175.603 176.519 -0.146 0.000 1.022 241 W CA -1.180 56.067 57.345 -0.165 0.000 1.324 241 W CB 0.966 30.270 29.460 -0.261 0.000 1.227 241 W HN 0.333 nan 8.180 nan 0.000 0.409 242 V N 6.562 126.524 119.914 0.081 0.000 2.389 242 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 242 V C 0.542 176.639 176.094 0.004 0.000 1.049 242 V CA -0.551 61.762 62.300 0.023 0.000 0.932 242 V CB 0.144 31.971 31.823 0.007 0.000 1.011 242 V HN 0.125 nan 8.190 nan 0.000 0.475 243 I N 4.926 125.492 120.570 -0.007 0.000 2.416 243 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 243 I C 0.730 176.863 176.117 0.028 0.000 1.051 243 I CA -0.016 61.282 61.300 -0.003 0.000 1.375 243 I CB -0.033 37.957 38.000 -0.016 0.000 1.407 243 I HN 0.565 nan 8.210 nan 0.000 0.516 244 H N 3.849 122.854 119.070 -0.109 0.000 2.511 244 H HA 0.253 4.809 4.556 -0.000 0.000 0.346 244 H C 0.888 176.206 175.328 -0.017 0.000 1.128 244 H CA -0.155 55.857 56.048 -0.059 0.000 1.342 244 H CB 1.862 31.594 29.762 -0.049 0.000 1.470 244 H HN 0.811 nan 8.280 nan 0.000 0.546 245 G N 0.552 109.402 108.800 0.083 0.000 2.656 245 G HA2 0.233 4.193 3.960 -0.000 0.000 0.211 245 G HA3 0.233 4.193 3.960 -0.000 0.000 0.211 245 G C 1.045 175.987 174.900 0.071 0.000 1.137 245 G CA 0.631 45.765 45.100 0.057 0.000 0.802 245 G HN 0.859 nan 8.290 nan 0.000 0.527 246 G N -0.930 107.926 108.800 0.094 0.000 2.612 246 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.200 246 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.200 246 G C 1.430 176.371 174.900 0.068 0.000 1.053 246 G CA 1.022 46.172 45.100 0.084 0.000 0.707 246 G HN 0.819 nan 8.290 nan 0.000 0.497 247 R N 0.500 121.029 120.500 0.049 0.000 2.081 247 R HA 0.551 4.891 4.340 -0.000 0.000 0.235 247 R C 1.571 177.897 176.300 0.044 0.000 1.131 247 R CA 2.935 59.057 56.100 0.038 0.000 0.960 247 R CB -1.706 28.608 30.300 0.025 0.000 0.856 247 R HN 1.888 nan 8.270 nan 0.000 0.436 248 E N 0.633 120.862 120.200 0.049 0.000 2.390 248 E HA 0.439 4.789 4.350 -0.000 0.000 0.261 248 E C 0.322 176.983 176.600 0.102 0.000 1.076 248 E CA 0.086 56.519 56.400 0.054 0.000 0.905 248 E CB -0.479 29.231 29.700 0.018 0.000 0.984 248 E HN 0.892 nan 8.360 nan 0.000 0.427 249 D N -0.326 120.132 120.400 0.097 0.000 2.372 249 D HA 0.511 5.151 4.640 -0.000 0.000 0.243 249 D C 1.102 177.523 176.300 0.202 0.000 1.297 249 D CA 0.289 54.356 54.000 0.112 0.000 0.958 249 D CB 0.125 40.973 40.800 0.079 0.000 1.114 249 D HN 1.144 nan 8.370 nan 0.000 0.496 250 S N -0.803 115.005 115.700 0.180 0.000 3.227 250 S HA 0.521 4.991 4.470 -0.000 0.000 0.249 250 S C 1.087 175.892 174.600 0.342 0.000 1.322 250 S CA 0.616 58.980 58.200 0.275 0.000 1.253 250 S CB -1.174 62.010 63.200 -0.028 0.000 1.076 250 S HN 0.954 nan 8.310 nan 0.000 0.471 251 R N 0.717 121.414 120.500 0.328 0.000 2.615 251 R HA 0.424 4.764 4.340 -0.000 0.000 0.270 251 R C -0.080 176.409 176.300 0.315 0.000 1.081 251 R CA -0.398 55.848 56.100 0.243 0.000 1.154 251 R CB -0.248 30.134 30.300 0.138 0.000 1.063 251 R HN 0.441 nan 8.270 nan 0.000 0.519 252 D N 1.927 122.453 120.400 0.210 0.000 2.455 252 D HA 0.063 4.703 4.640 -0.000 0.000 0.234 252 D C 0.927 177.293 176.300 0.109 0.000 1.224 252 D CA -0.141 53.966 54.000 0.178 0.000 0.999 252 D CB -0.098 40.782 40.800 0.134 0.000 1.072 252 D HN 0.512 nan 8.370 nan 0.000 0.514 253 L N 1.840 123.112 121.223 0.081 0.000 2.450 253 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 253 L C 2.109 179.003 176.870 0.041 0.000 1.149 253 L CA 0.254 55.095 54.840 0.002 0.000 0.816 253 L CB -0.237 41.735 42.059 -0.144 0.000 0.932 253 L HN 0.469 nan 8.230 nan 0.000 0.449 254 c N -0.190 118.451 118.600 0.068 0.000 2.491 254 c HA -0.052 4.518 4.570 -0.000 0.000 0.277 254 c C 2.352 176.504 174.090 0.103 0.000 1.455 254 c CA 0.225 56.612 56.329 0.097 0.000 1.758 254 c CB -0.767 41.795 42.510 0.088 0.000 1.745 254 c HN 0.533 nan 8.230 nan 0.000 0.558 255 Q N 0.287 120.134 119.800 0.078 0.000 2.356 255 Q HA 0.128 4.468 4.340 -0.000 0.000 0.205 255 Q C 0.230 176.264 176.000 0.057 0.000 0.901 255 Q CA 0.223 56.067 55.803 0.069 0.000 0.938 255 Q CB -0.290 28.485 28.738 0.061 0.000 1.081 255 Q HN 0.702 nan 8.270 nan 0.000 0.517 256 D N 1.125 121.558 120.400 0.054 0.000 2.478 256 D HA -0.053 4.587 4.640 -0.000 0.000 0.234 256 D C -1.519 174.810 176.300 0.049 0.000 1.154 256 D CA -1.072 52.955 54.000 0.045 0.000 0.874 256 D CB 1.283 42.108 40.800 0.041 0.000 1.198 256 D HN -0.115 nan 8.370 nan 0.000 0.455 257 P HA -0.155 nan 4.420 nan 0.000 0.216 257 P C 1.126 178.461 177.300 0.059 0.000 1.150 257 P CA 1.595 64.720 63.100 0.042 0.000 0.837 257 P CB -0.014 31.706 31.700 0.034 0.000 0.786 258 T N -3.540 111.066 114.554 0.086 0.000 2.951 258 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 258 T C 1.725 176.527 174.700 0.171 0.000 1.073 258 T CA 0.827 63.027 62.100 0.166 0.000 1.134 258 T CB -0.868 68.110 68.868 0.183 0.000 0.884 258 T HN -0.093 nan 8.240 nan 0.000 0.479 259 I N 1.001 121.621 120.570 0.085 0.000 2.500 259 I HA 0.046 4.216 4.170 -0.000 0.000 0.252 259 I C 2.341 178.391 176.117 -0.111 0.000 1.142 259 I CA 0.895 62.197 61.300 0.004 0.000 1.451 259 I CB -0.714 37.343 38.000 0.095 0.000 1.093 259 I HN 0.209 nan 8.210 nan 0.000 0.430 260 K N 0.763 121.141 120.400 -0.037 0.000 2.155 260 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 260 K C 1.859 178.391 176.600 -0.112 0.000 1.052 260 K CA 0.836 57.086 56.287 -0.062 0.000 0.948 260 K CB -0.269 32.228 32.500 -0.006 0.000 0.728 260 K HN 0.440 nan 8.250 nan 0.000 0.448 261 E N 0.889 121.056 120.200 -0.054 0.000 2.051 261 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 261 E C 1.989 178.482 176.600 -0.179 0.000 0.991 261 E CA 0.796 57.184 56.400 -0.021 0.000 0.799 261 E CB -0.057 29.725 29.700 0.137 0.000 0.748 261 E HN 0.066 nan 8.360 nan 0.000 0.449 262 L N 1.852 122.831 121.223 -0.406 0.000 2.012 262 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 262 L C 2.289 178.666 176.870 -0.821 0.000 1.073 262 L CA 2.437 56.740 54.840 -0.895 0.000 0.748 262 L CB -0.719 40.631 42.059 -1.182 0.000 0.891 262 L HN 0.275 nan 8.230 nan 0.000 0.431 263 E N -0.966 118.690 120.200 -0.907 0.000 2.085 263 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 263 E C 1.999 178.385 176.600 -0.356 0.000 0.994 263 E CA 1.578 57.480 56.400 -0.829 0.000 0.801 263 E CB -0.082 29.325 29.700 -0.488 0.000 0.743 263 E HN 0.647 nan 8.360 nan 0.000 0.453 264 S N 0.673 116.228 115.700 -0.242 0.000 2.356 264 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 264 S C 2.007 176.530 174.600 -0.130 0.000 1.032 264 S CA 1.239 59.361 58.200 -0.130 0.000 1.005 264 S CB -0.314 62.839 63.200 -0.078 0.000 0.867 264 S HN 0.297 nan 8.310 nan 0.000 0.449 265 I N 1.746 122.215 120.570 -0.169 0.000 2.118 265 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 265 I C 2.061 178.081 176.117 -0.162 0.000 1.070 265 I CA 1.109 62.324 61.300 -0.143 0.000 1.327 265 I CB -0.485 37.397 38.000 -0.197 0.000 1.034 265 I HN 0.254 nan 8.210 nan 0.000 0.405 266 I N 0.296 120.729 120.570 -0.228 0.000 2.226 266 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 266 I C 2.702 178.775 176.117 -0.074 0.000 1.100 266 I CA 1.444 62.653 61.300 -0.152 0.000 1.374 266 I CB -1.315 36.608 38.000 -0.128 0.000 1.057 266 I HN 0.186 nan 8.210 nan 0.000 0.413 267 S N 0.952 116.610 115.700 -0.070 0.000 2.370 267 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 267 S C 1.845 176.430 174.600 -0.025 0.000 1.033 267 S CA 1.336 59.520 58.200 -0.027 0.000 1.011 267 S CB -0.228 62.958 63.200 -0.024 0.000 0.852 267 S HN 0.458 nan 8.310 nan 0.000 0.457 268 K N 0.625 121.005 120.400 -0.033 0.000 2.442 268 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 268 K C 1.743 178.335 176.600 -0.015 0.000 1.042 268 K CA 0.530 56.806 56.287 -0.019 0.000 0.958 268 K CB -0.016 32.477 32.500 -0.013 0.000 0.766 268 K HN 0.199 nan 8.250 nan 0.000 0.474 269 R N 0.706 121.191 120.500 -0.026 0.000 2.310 269 R HA 0.068 4.408 4.340 -0.000 0.000 0.202 269 R C -0.171 176.118 176.300 -0.018 0.000 0.933 269 R CA 0.042 56.128 56.100 -0.023 0.000 1.054 269 R CB -0.025 30.247 30.300 -0.046 0.000 0.985 269 R HN 0.185 nan 8.270 nan 0.000 0.489 270 N N 0.773 119.465 118.700 -0.014 0.000 2.756 270 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 270 N C -0.948 174.558 175.510 -0.008 0.000 1.062 270 N CA 1.016 54.061 53.050 -0.008 0.000 0.696 270 N CB -1.269 37.214 38.487 -0.007 0.000 0.946 270 N HN 0.298 nan 8.380 nan 0.000 0.548 271 I N 0.415 120.982 120.570 -0.005 0.000 2.647 271 I HA 0.174 4.344 4.170 -0.000 0.000 0.295 271 I C 0.429 176.560 176.117 0.024 0.000 1.078 271 I CA -0.704 60.595 61.300 -0.001 0.000 1.048 271 I CB 2.134 40.127 38.000 -0.012 0.000 1.239 271 I HN -0.084 nan 8.210 nan 0.000 0.421 272 Q N 3.606 123.421 119.800 0.025 0.000 2.340 272 Q HA 0.362 4.702 4.340 -0.000 0.000 0.249 272 Q C -1.263 174.795 176.000 0.096 0.000 0.957 272 Q CA -0.125 55.706 55.803 0.047 0.000 0.882 272 Q CB 1.590 30.335 28.738 0.013 0.000 1.235 272 Q HN 0.389 nan 8.270 nan 0.000 0.439 273 F N 0.904 120.830 119.950 -0.040 0.000 2.495 273 F HA 0.524 5.051 4.527 -0.000 0.000 0.327 273 F C -0.659 175.128 175.800 -0.021 0.000 1.103 273 F CA -0.529 57.444 58.000 -0.044 0.000 0.949 273 F CB 1.845 40.812 39.000 -0.055 0.000 1.142 273 F HN 0.427 nan 8.300 nan 0.000 0.457 274 S N 5.244 120.328 115.700 -1.027 0.000 2.549 274 S HA 0.751 5.221 4.470 -0.000 0.000 0.280 274 S C -1.673 172.336 174.600 -0.985 0.000 1.109 274 S CA -0.496 57.266 58.200 -0.731 0.000 0.905 274 S CB 1.230 64.248 63.200 -0.303 0.000 1.081 274 S HN 1.006 nan 8.310 nan 0.000 0.477 275 c N 4.990 123.273 118.600 -0.528 0.000 2.686 275 c HA 0.845 5.415 4.570 -0.000 0.000 0.318 275 c C -1.794 172.260 174.090 -0.059 0.000 1.160 275 c CA -0.559 55.617 56.329 -0.256 0.000 1.396 275 c CB 1.017 43.465 42.510 -0.104 0.000 1.924 275 c HN 0.896 nan 8.230 nan 0.000 0.471 276 K N 4.464 124.879 120.400 0.025 0.000 2.378 276 K HA 0.441 4.761 4.320 -0.000 0.000 0.252 276 K C -0.781 175.775 176.600 -0.073 0.000 0.931 276 K CA -0.453 55.823 56.287 -0.018 0.000 0.794 276 K CB 1.730 34.202 32.500 -0.046 0.000 1.181 276 K HN 0.752 nan 8.250 nan 0.000 0.425 277 N N 2.088 120.695 118.700 -0.155 0.000 2.530 277 N HA 0.353 5.093 4.740 -0.000 0.000 0.277 277 N C -0.392 174.834 175.510 -0.474 0.000 1.168 277 N CA -0.105 52.748 53.050 -0.328 0.000 0.979 277 N CB 1.138 39.245 38.487 -0.634 0.000 1.141 277 N HN 0.411 nan 8.380 nan 0.000 0.459 278 I N 3.299 123.581 120.570 -0.480 0.000 2.623 278 I HA 0.106 4.276 4.170 -0.000 0.000 0.275 278 I C 0.152 176.012 176.117 -0.429 0.000 1.108 278 I CA -0.423 60.608 61.300 -0.448 0.000 1.120 278 I CB 0.493 38.181 38.000 -0.520 0.000 1.249 278 I HN 0.542 nan 8.210 nan 0.000 0.500 279 Y N 3.351 123.421 120.300 -0.383 0.000 2.274 279 Y HA -0.018 4.532 4.550 -0.000 0.000 0.290 279 Y C 1.153 176.960 175.900 -0.155 0.000 1.145 279 Y CA 0.799 58.639 58.100 -0.434 0.000 1.203 279 Y CB 0.045 38.281 38.460 -0.374 0.000 0.984 279 Y HN 0.310 nan 8.280 nan 0.000 0.533 280 R N 0.879 121.407 120.500 0.048 0.000 2.402 280 R HA 0.203 4.543 4.340 -0.000 0.000 0.290 280 R C -2.284 174.068 176.300 0.085 0.000 1.321 280 R CA -1.945 54.195 56.100 0.066 0.000 1.283 280 R CB 0.238 30.580 30.300 0.071 0.000 1.111 280 R HN 0.135 nan 8.270 nan 0.000 0.578 281 P HA -0.225 nan 4.420 nan 0.000 0.216 281 P C 0.401 177.821 177.300 0.200 0.000 1.150 281 P CA 1.530 64.707 63.100 0.129 0.000 0.837 281 P CB 0.392 32.141 31.700 0.081 0.000 0.786 282 D N 0.636 121.110 120.400 0.124 0.000 2.097 282 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 282 D C 1.916 178.272 176.300 0.092 0.000 0.984 282 D CA 1.183 55.241 54.000 0.097 0.000 0.826 282 D CB -0.850 39.987 40.800 0.062 0.000 0.973 282 D HN 0.125 nan 8.370 nan 0.000 0.460 283 K N -0.765 119.691 120.400 0.093 0.000 2.097 283 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 283 K C 1.927 178.585 176.600 0.097 0.000 1.049 283 K CA 0.884 57.214 56.287 0.072 0.000 0.933 283 K CB -0.396 32.143 32.500 0.064 0.000 0.717 283 K HN 0.143 nan 8.250 nan 0.000 0.442 284 F N 2.155 122.097 119.950 -0.012 0.000 2.065 284 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 284 F C 1.770 177.577 175.800 0.011 0.000 1.112 284 F CA 1.464 59.450 58.000 -0.023 0.000 1.212 284 F CB -0.402 38.573 39.000 -0.042 0.000 0.975 284 F HN -0.109 nan 8.300 nan 0.000 0.476 285 L N -0.171 120.996 121.223 -0.093 0.000 2.046 285 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 285 L C 2.559 179.326 176.870 -0.172 0.000 1.077 285 L CA 1.577 56.304 54.840 -0.188 0.000 0.747 285 L CB -0.898 41.158 42.059 -0.005 0.000 0.896 285 L HN 0.236 nan 8.230 nan 0.000 0.432 286 Q N -0.974 118.773 119.800 -0.088 0.000 2.135 286 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 286 Q C 2.385 178.324 176.000 -0.102 0.000 0.981 286 Q CA 1.810 57.569 55.803 -0.074 0.000 0.856 286 Q CB -0.255 28.463 28.738 -0.033 0.000 0.902 286 Q HN 0.574 nan 8.270 nan 0.000 0.425 287 c N -0.645 117.881 118.600 -0.123 0.000 2.468 287 c HA 0.024 4.594 4.570 -0.000 0.000 0.277 287 c C 2.505 176.490 174.090 -0.175 0.000 1.400 287 c CA -0.038 56.218 56.329 -0.121 0.000 1.770 287 c CB -0.476 41.986 42.510 -0.081 0.000 1.905 287 c HN 0.321 nan 8.230 nan 0.000 0.519 288 V N 1.188 120.934 119.914 -0.281 0.000 2.453 288 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 288 V C 2.467 178.434 176.094 -0.213 0.000 1.048 288 V CA 1.885 64.008 62.300 -0.295 0.000 1.049 288 V CB -0.527 31.032 31.823 -0.441 0.000 0.672 288 V HN 0.542 nan 8.190 nan 0.000 0.457 289 K N 0.704 120.993 120.400 -0.185 0.000 1.984 289 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 289 K C 1.261 177.798 176.600 -0.104 0.000 1.046 289 K CA 1.425 57.629 56.287 -0.139 0.000 0.934 289 K CB 0.001 32.432 32.500 -0.114 0.000 0.717 289 K HN 0.393 nan 8.250 nan 0.000 0.438 290 N N 0.390 119.036 118.700 -0.090 0.000 2.936 290 N HA 0.181 4.921 4.740 -0.000 0.000 0.243 290 N C -2.431 173.040 175.510 -0.064 0.000 1.149 290 N CA -1.985 51.025 53.050 -0.067 0.000 0.914 290 N CB 1.248 39.703 38.487 -0.053 0.000 1.179 290 N HN -0.042 nan 8.380 nan 0.000 0.502 291 P HA -0.133 nan 4.420 nan 0.000 0.216 291 P C -0.416 176.860 177.300 -0.039 0.000 1.154 291 P CA 1.419 64.485 63.100 -0.056 0.000 0.865 291 P CB 0.257 31.927 31.700 -0.050 0.000 0.789 292 E N -0.061 120.119 120.200 -0.034 0.000 2.122 292 E HA 0.141 4.491 4.350 -0.000 0.000 0.288 292 E C -0.517 176.068 176.600 -0.025 0.000 1.260 292 E CA -0.230 56.155 56.400 -0.025 0.000 1.344 292 E CB -0.444 29.243 29.700 -0.021 0.000 1.337 292 E HN 0.214 nan 8.360 nan 0.000 0.484 293 D N -0.378 120.006 120.400 -0.026 0.000 2.342 293 D HA 0.073 4.713 4.640 -0.000 0.000 0.243 293 D C 1.114 177.403 176.300 -0.018 0.000 1.019 293 D CA -0.572 53.414 54.000 -0.023 0.000 0.864 293 D CB 1.409 42.193 40.800 -0.027 0.000 1.315 293 D HN 0.044 nan 8.370 nan 0.000 0.468 294 S N 0.848 116.539 115.700 -0.016 0.000 2.442 294 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 294 S C 1.358 175.951 174.600 -0.012 0.000 1.007 294 S CA 0.741 58.933 58.200 -0.013 0.000 0.965 294 S CB -0.173 63.020 63.200 -0.012 0.000 0.773 294 S HN 0.296 nan 8.310 nan 0.000 0.504 295 S N 0.571 116.264 115.700 -0.012 0.000 2.603 295 S HA 0.235 4.705 4.470 -0.000 0.000 0.220 295 S C 0.566 175.163 174.600 -0.006 0.000 0.967 295 S CA -0.206 57.989 58.200 -0.009 0.000 0.920 295 S CB -0.621 62.575 63.200 -0.008 0.000 0.773 295 S HN 0.599 nan 8.310 nan 0.000 0.529 296 c N 2.769 121.363 118.600 -0.009 0.000 2.405 296 c HA 0.682 5.252 4.570 -0.000 0.000 0.365 296 c C 1.265 175.353 174.090 -0.003 0.000 1.233 296 c CA -0.988 55.338 56.329 -0.005 0.000 2.230 296 c CB 0.683 43.185 42.510 -0.014 0.000 2.443 296 c HN 0.558 nan 8.230 nan 0.000 0.556 297 T N 0.000 114.557 114.554 0.005 0.000 3.816 297 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 297 T CA 0.000 62.102 62.100 0.003 0.000 1.349 297 T CB 0.000 68.871 68.868 0.006 0.000 0.612 297 T HN 0.000 nan 8.240 nan 0.000 0.658