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 1l9w_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKTVTVKNLI IGEGMPKIIV SLMGRDINSV KAEALAYREA TFDILEWRVD DATA SEQUENCE HFMDIASTQS VLTAARVIRD AMPDIPLLFT FRSAKEGGEQ TITTQHYLTL DATA SEQUENCE NRAAIDSGLV DMIDLELFTG DADVKATVDY AHAHNVYVVM SNHDFHQTPS DATA SEQUENCE AEEMVSRLRK MQALGADIPK IAVMPQSKHD VLTLLTATLE MQQHYADRPV DATA SEQUENCE ITMSMAKEGV ISRLAGEVFG SAATFGAVKQ ASAPGQIAVN DLRSVLMILH DATA SEQUENCE NA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N -0.026 120.386 120.400 0.019 0.000 2.579 2 K HA 0.707 5.027 4.320 -0.001 0.000 0.284 2 K C -1.573 175.029 176.600 0.004 0.000 0.990 2 K CA -0.508 55.786 56.287 0.012 0.000 0.880 2 K CB 2.235 34.745 32.500 0.017 0.000 1.488 2 K HN 0.722 nan 8.250 nan 0.000 0.425 3 T N -1.428 113.121 114.554 -0.008 0.000 2.938 3 T HA 0.664 5.014 4.350 -0.001 0.000 0.285 3 T C -0.617 174.052 174.700 -0.052 0.000 1.028 3 T CA -0.770 61.314 62.100 -0.026 0.000 1.005 3 T CB 1.506 70.357 68.868 -0.029 0.000 1.157 3 T HN 0.292 nan 8.240 nan 0.000 0.550 4 V N 1.091 120.947 119.914 -0.095 0.000 2.531 4 V HA 0.535 4.655 4.120 -0.001 0.000 0.301 4 V C -0.261 175.701 176.094 -0.220 0.000 1.034 4 V CA -0.762 61.419 62.300 -0.198 0.000 0.865 4 V CB 1.922 33.575 31.823 -0.284 0.000 0.995 4 V HN 1.144 nan 8.190 nan 0.000 0.424 5 T N 4.373 118.788 114.554 -0.231 0.000 2.756 5 T HA 0.592 4.942 4.350 -0.001 0.000 0.290 5 T C -0.438 174.156 174.700 -0.177 0.000 0.985 5 T CA -0.362 61.651 62.100 -0.145 0.000 0.955 5 T CB 1.353 70.186 68.868 -0.058 0.000 0.930 5 T HN 0.344 nan 8.240 nan 0.000 0.451 6 V N 5.376 125.212 119.914 -0.130 0.000 2.444 6 V HA 0.439 4.558 4.120 -0.001 0.000 0.294 6 V C 0.640 176.741 176.094 0.012 0.000 1.022 6 V CA -0.773 61.499 62.300 -0.047 0.000 0.850 6 V CB 1.257 33.041 31.823 -0.065 0.000 0.992 6 V HN 0.921 nan 8.190 nan 0.000 0.426 7 K N 3.057 123.489 120.400 0.054 0.000 1.795 7 K HA -0.269 4.051 4.320 -0.001 0.000 0.138 7 K C 0.606 177.215 176.600 0.016 0.000 1.027 7 K CA 1.955 58.265 56.287 0.039 0.000 0.303 7 K CB -0.824 31.697 32.500 0.035 0.000 0.699 7 K HN 0.921 nan 8.250 nan 0.000 0.789 8 N N 1.746 120.447 118.700 0.003 0.000 2.275 8 N HA 0.160 4.899 4.740 -0.001 0.000 0.236 8 N C -0.567 174.932 175.510 -0.019 0.000 1.154 8 N CA -0.062 52.984 53.050 -0.008 0.000 0.866 8 N CB 0.221 38.703 38.487 -0.009 0.000 1.093 8 N HN 0.269 nan 8.380 nan 0.000 0.515 9 L N 1.113 122.322 121.223 -0.024 0.000 2.305 9 L HA 0.549 4.889 4.340 -0.001 0.000 0.284 9 L C -0.705 176.135 176.870 -0.050 0.000 1.013 9 L CA -0.711 54.108 54.840 -0.035 0.000 0.819 9 L CB 1.182 43.223 42.059 -0.030 0.000 1.227 9 L HN 0.035 nan 8.230 nan 0.000 0.417 10 I N 6.578 127.119 120.570 -0.047 0.000 2.301 10 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 10 I C -0.229 175.855 176.117 -0.055 0.000 1.046 10 I CA -0.112 61.157 61.300 -0.053 0.000 1.282 10 I CB 0.517 38.494 38.000 -0.039 0.000 1.409 10 I HN 0.464 nan 8.210 nan 0.000 0.484 11 I N 5.892 126.421 120.570 -0.068 0.000 2.331 11 I HA 0.397 4.567 4.170 -0.001 0.000 0.292 11 I C 1.059 177.150 176.117 -0.043 0.000 0.998 11 I CA -0.074 61.191 61.300 -0.058 0.000 1.267 11 I CB 1.268 39.227 38.000 -0.068 0.000 1.386 11 I HN 0.894 nan 8.210 nan 0.000 0.476 12 G N 4.302 113.084 108.800 -0.029 0.000 2.143 12 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.175 12 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.175 12 G C -0.252 174.640 174.900 -0.013 0.000 1.004 12 G CA -0.008 45.083 45.100 -0.015 0.000 0.671 12 G HN 0.778 nan 8.290 nan 0.000 0.512 13 E N -0.607 119.581 120.200 -0.019 0.000 2.412 13 E HA 0.561 4.911 4.350 -0.001 0.000 0.279 13 E C 0.700 177.288 176.600 -0.020 0.000 0.984 13 E CA 0.152 56.546 56.400 -0.011 0.000 0.788 13 E CB 1.455 31.150 29.700 -0.009 0.000 1.277 13 E HN 1.790 nan 8.360 nan 0.000 0.455 14 G N 2.067 110.868 108.800 0.002 0.000 2.601 14 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.252 14 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.252 14 G C -0.053 174.798 174.900 -0.082 0.000 1.294 14 G CA 0.001 45.094 45.100 -0.012 0.000 0.912 14 G HN 0.709 nan 8.290 nan 0.000 0.574 15 M N 2.186 121.623 119.600 -0.271 0.000 2.249 15 M HA 0.336 4.815 4.480 -0.001 0.000 0.340 15 M C -1.607 174.615 176.300 -0.131 0.000 1.166 15 M CA -0.990 54.153 55.300 -0.262 0.000 1.115 15 M CB 0.512 32.827 32.600 -0.476 0.000 1.606 15 M HN 0.400 nan 8.290 nan 0.000 0.448 16 P HA -0.024 nan 4.420 nan 0.000 0.265 16 P C -1.343 175.921 177.300 -0.059 0.000 1.187 16 P CA 0.285 63.355 63.100 -0.050 0.000 0.766 16 P CB 0.203 31.889 31.700 -0.024 0.000 0.820 17 K N 3.153 123.521 120.400 -0.053 0.000 2.234 17 K HA 0.361 4.681 4.320 -0.001 0.000 0.282 17 K C 0.353 176.913 176.600 -0.067 0.000 1.039 17 K CA -0.434 55.819 56.287 -0.057 0.000 0.928 17 K CB 0.506 32.974 32.500 -0.054 0.000 1.039 17 K HN 0.456 nan 8.250 nan 0.000 0.470 18 I N 4.744 125.284 120.570 -0.049 0.000 2.371 18 I HA 0.233 4.402 4.170 -0.001 0.000 0.290 18 I C 0.340 176.397 176.117 -0.100 0.000 1.028 18 I CA -0.397 60.867 61.300 -0.059 0.000 1.345 18 I CB 0.473 38.477 38.000 0.006 0.000 1.407 18 I HN 0.274 nan 8.210 nan 0.000 0.501 19 I N 7.127 127.518 120.570 -0.299 0.000 2.404 19 I HA 0.425 4.594 4.170 -0.001 0.000 0.293 19 I C -0.196 175.669 176.117 -0.420 0.000 0.992 19 I CA -0.917 60.107 61.300 -0.460 0.000 1.149 19 I CB 1.866 39.253 38.000 -1.021 0.000 1.315 19 I HN 0.296 nan 8.210 nan 0.000 0.446 20 V N 1.601 121.312 119.914 -0.338 0.000 2.815 20 V HA 0.650 4.770 4.120 -0.001 0.000 0.314 20 V C -0.190 175.864 176.094 -0.068 0.000 1.064 20 V CA -0.452 61.711 62.300 -0.228 0.000 0.952 20 V CB 1.781 33.342 31.823 -0.437 0.000 1.020 20 V HN 0.688 nan 8.190 nan 0.000 0.439 21 S N 3.146 118.905 115.700 0.098 0.000 2.454 21 S HA 0.701 5.171 4.470 -0.001 0.000 0.306 21 S C -0.581 174.074 174.600 0.093 0.000 1.100 21 S CA -0.479 57.790 58.200 0.115 0.000 1.087 21 S CB 1.321 64.602 63.200 0.135 0.000 1.019 21 S HN 0.932 nan 8.310 nan 0.000 0.480 22 L N 4.123 125.326 121.223 -0.033 0.000 2.309 22 L HA 0.677 5.017 4.340 -0.001 0.000 0.282 22 L C -1.172 175.657 176.870 -0.070 0.000 1.036 22 L CA -0.481 54.204 54.840 -0.258 0.000 0.806 22 L CB 0.875 42.615 42.059 -0.531 0.000 1.220 22 L HN 0.658 nan 8.230 nan 0.000 0.429 23 M N 4.683 124.205 119.600 -0.130 0.000 2.259 23 M HA 0.625 5.105 4.480 -0.001 0.000 0.304 23 M C -0.370 175.934 176.300 0.006 0.000 1.019 23 M CA -0.341 54.875 55.300 -0.139 0.000 0.922 23 M CB 2.115 34.420 32.600 -0.492 0.000 1.600 23 M HN 0.683 nan 8.290 nan 0.000 0.433 24 G N 1.245 110.146 108.800 0.169 0.000 2.719 24 G HA2 0.523 4.483 3.960 -0.001 0.000 0.298 24 G HA3 0.523 4.483 3.960 -0.001 0.000 0.298 24 G C -0.432 174.649 174.900 0.301 0.000 1.411 24 G CA -0.552 44.660 45.100 0.186 0.000 0.991 24 G HN 0.708 nan 8.290 nan 0.000 0.509 25 R N -0.314 120.301 120.500 0.192 0.000 2.153 25 R HA 0.191 4.531 4.340 -0.001 0.000 0.218 25 R C 0.306 176.608 176.300 0.004 0.000 1.072 25 R CA 1.634 57.806 56.100 0.120 0.000 0.990 25 R CB 0.179 30.512 30.300 0.055 0.000 0.889 25 R HN 0.792 nan 8.270 nan 0.000 0.452 26 D N -3.573 116.878 120.400 0.085 0.000 2.677 26 D HA 0.096 4.735 4.640 -0.001 0.000 0.298 26 D C 0.585 177.049 176.300 0.274 0.000 1.250 26 D CA -0.724 53.270 54.000 -0.009 0.000 0.888 26 D CB -0.092 40.654 40.800 -0.090 0.000 1.397 26 D HN -0.174 nan 8.370 nan 0.000 0.461 27 I N -0.062 120.679 120.570 0.285 0.000 2.151 27 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 27 I C 1.725 177.909 176.117 0.112 0.000 1.080 27 I CA 1.226 62.668 61.300 0.236 0.000 1.339 27 I CB -0.423 37.694 38.000 0.196 0.000 1.039 27 I HN 0.352 nan 8.210 nan 0.000 0.409 28 N N 0.237 118.982 118.700 0.076 0.000 2.104 28 N HA -0.158 4.581 4.740 -0.001 0.000 0.190 28 N C 2.054 177.589 175.510 0.041 0.000 1.024 28 N CA 1.498 54.575 53.050 0.045 0.000 0.853 28 N CB -0.402 38.104 38.487 0.033 0.000 1.008 28 N HN 0.225 nan 8.380 nan 0.000 0.424 29 S N 0.437 116.172 115.700 0.058 0.000 2.356 29 S HA -0.053 4.417 4.470 -0.001 0.000 0.223 29 S C 2.240 176.860 174.600 0.033 0.000 1.032 29 S CA 0.701 58.934 58.200 0.055 0.000 1.005 29 S CB -0.240 63.012 63.200 0.086 0.000 0.867 29 S HN 0.070 nan 8.310 nan 0.000 0.449 30 V N 1.947 121.896 119.914 0.059 0.000 2.282 30 V HA -0.242 3.878 4.120 -0.001 0.000 0.249 30 V C 2.403 178.433 176.094 -0.107 0.000 1.057 30 V CA 2.079 64.347 62.300 -0.054 0.000 1.032 30 V CB -0.551 31.207 31.823 -0.108 0.000 0.645 30 V HN 0.459 nan 8.190 nan 0.000 0.447 31 K N -0.006 120.360 120.400 -0.057 0.000 2.026 31 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 31 K C 2.194 178.775 176.600 -0.031 0.000 1.048 31 K CA 1.618 57.875 56.287 -0.051 0.000 0.929 31 K CB -0.350 32.137 32.500 -0.022 0.000 0.713 31 K HN 0.429 nan 8.250 nan 0.000 0.439 32 A N 1.464 124.279 122.820 -0.009 0.000 1.902 32 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 32 A C 1.885 179.477 177.584 0.013 0.000 1.181 32 A CA 1.548 53.591 52.037 0.009 0.000 0.623 32 A CB -0.417 18.595 19.000 0.021 0.000 0.818 32 A HN 0.366 nan 8.150 nan 0.000 0.443 33 E N 0.118 120.303 120.200 -0.024 0.000 2.077 33 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 33 E C 2.358 178.904 176.600 -0.091 0.000 0.989 33 E CA 1.273 57.635 56.400 -0.064 0.000 0.800 33 E CB -0.736 28.837 29.700 -0.212 0.000 0.746 33 E HN 0.577 nan 8.360 nan 0.000 0.452 34 A N 1.432 124.176 122.820 -0.128 0.000 1.908 34 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 34 A C 2.408 180.015 177.584 0.039 0.000 1.181 34 A CA 1.183 53.170 52.037 -0.083 0.000 0.627 34 A CB -0.716 18.219 19.000 -0.108 0.000 0.818 34 A HN 0.171 nan 8.150 nan 0.000 0.445 35 L N -1.091 120.154 121.223 0.036 0.000 2.056 35 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 35 L C 3.110 180.041 176.870 0.102 0.000 1.078 35 L CA 1.088 55.961 54.840 0.056 0.000 0.749 35 L CB -0.582 41.497 42.059 0.034 0.000 0.901 35 L HN 0.456 nan 8.230 nan 0.000 0.433 36 A N -0.845 122.061 122.820 0.142 0.000 1.930 36 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 36 A C 1.965 179.700 177.584 0.251 0.000 1.175 36 A CA 1.234 53.376 52.037 0.175 0.000 0.627 36 A CB -0.708 18.405 19.000 0.189 0.000 0.815 36 A HN 0.355 nan 8.150 nan 0.000 0.443 37 Y N -0.279 120.065 120.300 0.072 0.000 2.509 37 Y HA -0.011 4.538 4.550 -0.001 0.000 0.293 37 Y C 2.387 178.419 175.900 0.219 0.000 1.133 37 Y CA 0.630 58.825 58.100 0.160 0.000 1.283 37 Y CB -0.489 38.053 38.460 0.137 0.000 1.001 37 Y HN 0.270 nan 8.280 nan 0.000 0.555 38 R N 0.331 120.982 120.500 0.253 0.000 2.120 38 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 38 R C 1.243 177.576 176.300 0.054 0.000 1.123 38 R CA 1.309 57.484 56.100 0.125 0.000 0.975 38 R CB 0.049 30.395 30.300 0.076 0.000 0.866 38 R HN 0.282 nan 8.270 nan 0.000 0.446 39 E N -0.353 119.885 120.200 0.065 0.000 2.494 39 E HA 0.088 4.438 4.350 -0.001 0.000 0.193 39 E C -0.079 176.529 176.600 0.013 0.000 1.074 39 E CA 0.133 56.546 56.400 0.023 0.000 0.867 39 E CB 0.555 30.271 29.700 0.027 0.000 0.924 39 E HN 0.243 nan 8.360 nan 0.000 0.502 40 A N 0.504 123.353 122.820 0.047 0.000 2.299 40 A HA 0.579 4.899 4.320 -0.001 0.000 0.332 40 A C -0.102 177.459 177.584 -0.039 0.000 1.131 40 A CA -0.427 51.647 52.037 0.061 0.000 0.844 40 A CB 1.208 20.282 19.000 0.123 0.000 1.251 40 A HN -0.041 nan 8.150 nan 0.000 0.486 41 T N 1.661 116.203 114.554 -0.020 0.000 2.758 41 T HA 0.657 5.007 4.350 -0.001 0.000 0.285 41 T C -0.985 173.695 174.700 -0.034 0.000 0.981 41 T CA 0.179 62.185 62.100 -0.158 0.000 0.965 41 T CB -0.277 68.540 68.868 -0.085 0.000 0.927 41 T HN 0.676 nan 8.240 nan 0.000 0.448 42 F N 0.360 120.280 119.950 -0.049 0.000 2.817 42 F HA 0.573 5.100 4.527 -0.001 0.000 0.317 42 F C -0.080 175.690 175.800 -0.049 0.000 1.168 42 F CA -1.198 56.768 58.000 -0.056 0.000 0.911 42 F CB 0.701 39.665 39.000 -0.060 0.000 1.337 42 F HN 0.275 nan 8.300 nan 0.000 0.464 43 D N 0.438 120.948 120.400 0.184 0.000 2.394 43 D HA 0.296 4.936 4.640 -0.001 0.000 0.226 43 D C 0.202 176.592 176.300 0.151 0.000 0.990 43 D CA 1.239 55.281 54.000 0.070 0.000 0.902 43 D CB 1.369 42.175 40.800 0.011 0.000 1.038 43 D HN 0.333 nan 8.370 nan 0.000 0.499 44 I N 1.303 122.008 120.570 0.225 0.000 2.569 44 I HA 0.220 4.390 4.170 -0.001 0.000 0.290 44 I C -1.228 174.974 176.117 0.141 0.000 1.088 44 I CA -0.993 60.396 61.300 0.147 0.000 1.047 44 I CB 3.032 41.043 38.000 0.019 0.000 1.237 44 I HN -0.218 nan 8.210 nan 0.000 0.421 45 L N 5.916 127.236 121.223 0.162 0.000 2.282 45 L HA 0.458 4.798 4.340 -0.001 0.000 0.288 45 L C -0.144 176.765 176.870 0.065 0.000 1.033 45 L CA 0.126 54.998 54.840 0.054 0.000 0.807 45 L CB 1.318 43.465 42.059 0.147 0.000 1.209 45 L HN 0.626 nan 8.230 nan 0.000 0.423 46 E N 4.264 124.492 120.200 0.046 0.000 2.175 46 E HA 0.177 4.527 4.350 -0.001 0.000 0.278 46 E C -1.782 174.915 176.600 0.162 0.000 0.969 46 E CA -0.765 55.708 56.400 0.122 0.000 0.796 46 E CB 0.781 30.584 29.700 0.172 0.000 1.104 46 E HN 0.636 nan 8.360 nan 0.000 0.395 47 W N 6.138 127.407 121.300 -0.051 0.000 2.314 47 W HA 0.312 4.971 4.660 -0.001 0.000 0.310 47 W C -0.762 175.650 176.519 -0.178 0.000 1.075 47 W CA -1.320 55.948 57.345 -0.129 0.000 1.253 47 W CB 0.871 30.257 29.460 -0.124 0.000 1.238 47 W HN 0.461 nan 8.180 nan 0.000 0.440 48 R N 5.969 126.373 120.500 -0.160 0.000 2.891 48 R HA 0.095 4.434 4.340 -0.001 0.000 0.248 48 R C 0.883 176.808 176.300 -0.625 0.000 1.439 48 R CA -0.066 55.830 56.100 -0.341 0.000 1.288 48 R CB -0.031 30.170 30.300 -0.165 0.000 1.212 48 R HN 0.551 nan 8.270 nan 0.000 0.605 49 V N 1.427 120.689 119.914 -1.086 0.000 2.594 49 V HA -0.249 3.871 4.120 -0.001 0.000 0.253 49 V C 1.975 177.760 176.094 -0.515 0.000 1.069 49 V CA 1.987 63.589 62.300 -1.164 0.000 1.082 49 V CB -0.475 30.575 31.823 -1.287 0.000 0.680 49 V HN 0.601 nan 8.190 nan 0.000 0.469 50 D N -0.495 119.445 120.400 -0.768 0.000 2.265 50 D HA -0.261 4.378 4.640 -0.001 0.000 0.208 50 D C 1.695 177.803 176.300 -0.320 0.000 0.977 50 D CA 1.349 54.814 54.000 -0.892 0.000 0.871 50 D CB -0.542 39.450 40.800 -1.346 0.000 0.925 50 D HN 0.579 nan 8.370 nan 0.000 0.485 51 H N -1.064 117.868 119.070 -0.230 0.000 2.548 51 H HA 0.041 4.597 4.556 -0.001 0.000 0.268 51 H C -0.039 175.340 175.328 0.085 0.000 0.975 51 H CA -0.104 55.907 56.048 -0.062 0.000 1.195 51 H CB 0.074 29.822 29.762 -0.023 0.000 1.397 51 H HN 0.102 nan 8.280 nan 0.000 0.572 52 F N 1.562 121.546 119.950 0.057 0.000 2.445 52 F HA 0.057 4.584 4.527 -0.001 0.000 0.359 52 F C 1.264 177.125 175.800 0.101 0.000 1.101 52 F CA -0.241 57.837 58.000 0.129 0.000 1.177 52 F CB 0.651 39.760 39.000 0.183 0.000 1.110 52 F HN -0.096 nan 8.300 nan 0.000 0.522 53 M N 2.724 122.211 119.600 -0.188 0.000 2.394 53 M HA -0.070 4.410 4.480 -0.001 0.000 0.264 53 M C 0.234 176.420 176.300 -0.189 0.000 1.073 53 M CA 0.928 56.136 55.300 -0.154 0.000 1.111 53 M CB -0.117 32.382 32.600 -0.169 0.000 1.401 53 M HN 0.414 nan 8.290 nan 0.000 0.448 54 D N 1.239 121.367 120.400 -0.453 0.000 3.072 54 D HA 0.153 4.793 4.640 -0.001 0.000 0.250 54 D C 1.182 177.575 176.300 0.155 0.000 1.304 54 D CA 0.145 54.027 54.000 -0.197 0.000 0.861 54 D CB -0.216 40.394 40.800 -0.316 0.000 1.062 54 D HN 0.476 nan 8.370 nan 0.000 0.481 55 I N -2.753 117.962 120.570 0.240 0.000 3.428 55 I HA 0.086 4.255 4.170 -0.001 0.000 0.286 55 I C 1.998 178.346 176.117 0.386 0.000 1.287 55 I CA 0.092 61.616 61.300 0.372 0.000 1.396 55 I CB -0.009 38.205 38.000 0.357 0.000 1.062 55 I HN -0.084 nan 8.210 nan 0.000 0.471 56 A N 0.565 123.521 122.820 0.226 0.000 2.014 56 A HA 0.015 4.335 4.320 -0.001 0.000 0.218 56 A C 1.616 179.272 177.584 0.120 0.000 1.163 56 A CA 0.903 53.001 52.037 0.101 0.000 0.652 56 A CB -0.278 18.733 19.000 0.018 0.000 0.808 56 A HN 0.429 nan 8.150 nan 0.000 0.449 57 S N -0.948 114.853 115.700 0.167 0.000 2.429 57 S HA 0.374 4.844 4.470 -0.001 0.000 0.302 57 S C 1.002 175.725 174.600 0.205 0.000 1.115 57 S CA -0.076 58.217 58.200 0.155 0.000 1.095 57 S CB 0.917 64.199 63.200 0.137 0.000 0.987 57 S HN 0.338 nan 8.310 nan 0.000 0.474 58 T N 3.978 118.636 114.554 0.173 0.000 2.821 58 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 58 T C 1.780 176.565 174.700 0.142 0.000 1.046 58 T CA 1.225 63.418 62.100 0.155 0.000 1.139 58 T CB -0.200 68.729 68.868 0.102 0.000 0.871 58 T HN 0.558 nan 8.240 nan 0.000 0.454 59 Q N 1.183 121.057 119.800 0.123 0.000 2.167 59 Q HA 0.023 4.362 4.340 -0.001 0.000 0.202 59 Q C 2.411 178.505 176.000 0.156 0.000 0.970 59 Q CA 1.265 57.135 55.803 0.112 0.000 0.855 59 Q CB -0.514 28.274 28.738 0.083 0.000 0.911 59 Q HN 0.452 nan 8.270 nan 0.000 0.438 60 S N -0.881 114.947 115.700 0.214 0.000 2.402 60 S HA -0.085 4.385 4.470 -0.001 0.000 0.229 60 S C 1.951 176.782 174.600 0.385 0.000 1.021 60 S CA 1.041 59.428 58.200 0.312 0.000 0.974 60 S CB -0.262 63.164 63.200 0.378 0.000 0.800 60 S HN 0.210 nan 8.310 nan 0.000 0.484 61 V N 2.237 122.364 119.914 0.355 0.000 2.295 61 V HA -0.132 3.988 4.120 -0.001 0.000 0.246 61 V C 2.163 178.403 176.094 0.244 0.000 1.049 61 V CA 1.511 63.971 62.300 0.267 0.000 1.024 61 V CB -0.698 31.295 31.823 0.284 0.000 0.648 61 V HN 0.437 nan 8.190 nan 0.000 0.447 62 L N -0.514 120.814 121.223 0.174 0.000 2.217 62 L HA -0.121 4.218 4.340 -0.001 0.000 0.211 62 L C 2.564 179.472 176.870 0.062 0.000 1.107 62 L CA 1.501 56.407 54.840 0.111 0.000 0.783 62 L CB -0.818 41.278 42.059 0.062 0.000 0.919 62 L HN 0.356 nan 8.230 nan 0.000 0.442 63 T N -0.081 114.517 114.554 0.074 0.000 2.777 63 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 63 T C 2.031 176.713 174.700 -0.031 0.000 1.040 63 T CA 1.248 63.372 62.100 0.039 0.000 1.141 63 T CB -0.095 68.823 68.868 0.082 0.000 0.868 63 T HN 0.430 nan 8.240 nan 0.000 0.444 64 A N 1.375 124.154 122.820 -0.069 0.000 1.933 64 A HA 0.191 4.511 4.320 -0.001 0.000 0.218 64 A C 2.602 179.843 177.584 -0.572 0.000 1.175 64 A CA 1.710 53.555 52.037 -0.320 0.000 0.628 64 A CB -0.972 17.712 19.000 -0.528 0.000 0.814 64 A HN 0.493 nan 8.150 nan 0.000 0.444 65 A N -0.400 122.202 122.820 -0.363 0.000 1.972 65 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 65 A C 2.224 179.706 177.584 -0.171 0.000 1.169 65 A CA 1.660 53.548 52.037 -0.250 0.000 0.635 65 A CB -0.433 18.642 19.000 0.124 0.000 0.810 65 A HN 0.548 nan 8.150 nan 0.000 0.446 66 R N -0.526 119.907 120.500 -0.112 0.000 2.090 66 R HA -0.044 4.296 4.340 -0.001 0.000 0.228 66 R C 1.867 178.110 176.300 -0.095 0.000 1.110 66 R CA 1.374 57.429 56.100 -0.074 0.000 0.973 66 R CB -0.324 29.955 30.300 -0.036 0.000 0.869 66 R HN 0.284 nan 8.270 nan 0.000 0.440 67 V N 1.226 121.060 119.914 -0.132 0.000 2.332 67 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 67 V C 2.260 178.263 176.094 -0.153 0.000 1.055 67 V CA 1.922 64.145 62.300 -0.129 0.000 1.038 67 V CB -0.315 31.422 31.823 -0.143 0.000 0.651 67 V HN 0.340 nan 8.190 nan 0.000 0.450 68 I N -0.191 120.237 120.570 -0.237 0.000 2.202 68 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 68 I C 2.716 178.770 176.117 -0.105 0.000 1.091 68 I CA 1.957 63.127 61.300 -0.217 0.000 1.368 68 I CB -0.425 37.364 38.000 -0.351 0.000 1.058 68 I HN 0.248 nan 8.210 nan 0.000 0.410 69 R N 1.215 121.663 120.500 -0.086 0.000 2.096 69 R HA -0.190 4.149 4.340 -0.001 0.000 0.235 69 R C 1.764 178.049 176.300 -0.024 0.000 1.127 69 R CA 1.877 57.958 56.100 -0.032 0.000 0.968 69 R CB -0.303 29.986 30.300 -0.019 0.000 0.861 69 R HN 0.254 nan 8.270 nan 0.000 0.440 70 D N 0.098 120.477 120.400 -0.036 0.000 2.183 70 D HA -0.044 4.596 4.640 -0.001 0.000 0.203 70 D C 1.640 177.929 176.300 -0.018 0.000 0.969 70 D CA 1.473 55.459 54.000 -0.023 0.000 0.842 70 D CB -0.117 40.668 40.800 -0.026 0.000 0.957 70 D HN 0.442 nan 8.370 nan 0.000 0.484 71 A N -0.204 122.601 122.820 -0.024 0.000 2.014 71 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 71 A C 1.379 178.966 177.584 0.005 0.000 1.163 71 A CA 0.746 52.777 52.037 -0.011 0.000 0.652 71 A CB -0.012 18.979 19.000 -0.015 0.000 0.808 71 A HN 0.163 nan 8.150 nan 0.000 0.449 72 M N -0.153 119.453 119.600 0.009 0.000 2.720 72 M HA 0.199 4.679 4.480 -0.001 0.000 0.250 72 M C -2.207 174.105 176.300 0.021 0.000 1.280 72 M CA -1.208 54.108 55.300 0.026 0.000 0.579 72 M CB 2.112 34.755 32.600 0.071 0.000 1.469 72 M HN 0.046 nan 8.290 nan 0.000 0.416 73 P HA -0.070 nan 4.420 nan 0.000 0.221 73 P C -0.038 177.270 177.300 0.014 0.000 1.150 73 P CA 1.282 64.388 63.100 0.010 0.000 0.800 73 P CB 0.257 31.959 31.700 0.003 0.000 0.787 74 D N -0.413 119.991 120.400 0.007 0.000 2.463 74 D HA 0.162 4.802 4.640 -0.001 0.000 0.224 74 D C 0.392 176.697 176.300 0.008 0.000 1.174 74 D CA 0.006 54.008 54.000 0.005 0.000 0.829 74 D CB 0.743 41.538 40.800 -0.008 0.000 0.993 74 D HN 0.184 nan 8.370 nan 0.000 0.497 75 I N 1.686 122.272 120.570 0.028 0.000 2.377 75 I HA 0.262 4.431 4.170 -0.001 0.000 0.293 75 I C -2.333 173.830 176.117 0.077 0.000 0.987 75 I CA -2.562 58.768 61.300 0.049 0.000 1.185 75 I CB 1.382 39.437 38.000 0.091 0.000 1.341 75 I HN -0.438 nan 8.210 nan 0.000 0.455 76 P HA 0.071 nan 4.420 nan 0.000 0.262 76 P C -0.680 176.690 177.300 0.116 0.000 1.182 76 P CA -0.014 63.139 63.100 0.089 0.000 0.761 76 P CB 0.446 32.188 31.700 0.071 0.000 0.795 77 L N 5.423 126.721 121.223 0.125 0.000 2.341 77 L HA 0.588 4.928 4.340 -0.001 0.000 0.278 77 L C -1.447 175.530 176.870 0.179 0.000 1.005 77 L CA -0.814 54.115 54.840 0.148 0.000 0.818 77 L CB 1.513 43.651 42.059 0.132 0.000 1.259 77 L HN 0.111 nan 8.230 nan 0.000 0.418 78 L N 5.685 127.025 121.223 0.195 0.000 2.298 78 L HA 0.510 4.850 4.340 -0.001 0.000 0.284 78 L C -1.358 175.682 176.870 0.283 0.000 1.013 78 L CA -0.127 54.843 54.840 0.217 0.000 0.824 78 L CB 0.998 43.156 42.059 0.165 0.000 1.221 78 L HN 0.619 nan 8.230 nan 0.000 0.418 79 F N 4.558 124.585 119.950 0.129 0.000 2.411 79 F HA 0.599 5.126 4.527 -0.001 0.000 0.355 79 F C -0.291 175.534 175.800 0.042 0.000 1.117 79 F CA 0.111 58.172 58.000 0.102 0.000 1.139 79 F CB 0.896 39.951 39.000 0.093 0.000 1.120 79 F HN 0.540 nan 8.300 nan 0.000 0.493 80 T N 7.789 122.148 114.554 -0.325 0.000 2.985 80 T HA 0.218 4.568 4.350 -0.001 0.000 0.315 80 T C -1.159 173.329 174.700 -0.353 0.000 1.001 80 T CA -0.290 61.691 62.100 -0.198 0.000 1.016 80 T CB 0.235 69.070 68.868 -0.055 0.000 0.993 80 T HN 0.461 nan 8.240 nan 0.000 0.454 81 F N 4.084 123.844 119.950 -0.317 0.000 2.375 81 F HA 0.598 5.124 4.527 -0.001 0.000 0.362 81 F C 0.460 176.246 175.800 -0.023 0.000 1.129 81 F CA -0.991 56.891 58.000 -0.196 0.000 1.154 81 F CB 0.439 39.400 39.000 -0.065 0.000 1.205 81 F HN 0.293 nan 8.300 nan 0.000 0.513 82 R N 4.413 124.652 120.500 -0.435 0.000 2.202 82 R HA 0.288 4.627 4.340 -0.001 0.000 0.334 82 R C -0.471 175.651 176.300 -0.297 0.000 1.036 82 R CA -0.341 55.594 56.100 -0.275 0.000 0.878 82 R CB 0.442 30.543 30.300 -0.332 0.000 1.067 82 R HN 0.665 nan 8.270 nan 0.000 0.457 83 S N 3.133 118.793 115.700 -0.066 0.000 2.576 83 S HA 0.285 4.755 4.470 -0.001 0.000 0.276 83 S C 1.310 175.831 174.600 -0.132 0.000 1.339 83 S CA -0.236 57.964 58.200 -0.001 0.000 1.039 83 S CB 1.654 64.816 63.200 -0.063 0.000 0.902 83 S HN 0.695 nan 8.310 nan 0.000 0.516 84 A N 2.553 125.312 122.820 -0.102 0.000 1.978 84 A HA -0.148 4.172 4.320 -0.001 0.000 0.220 84 A C 2.053 179.541 177.584 -0.159 0.000 1.170 84 A CA 1.765 53.709 52.037 -0.155 0.000 0.636 84 A CB -0.910 18.031 19.000 -0.098 0.000 0.810 84 A HN 1.045 nan 8.150 nan 0.000 0.448 85 K N -0.221 120.120 120.400 -0.098 0.000 2.362 85 K HA -0.026 4.293 4.320 -0.001 0.000 0.200 85 K C 0.891 177.445 176.600 -0.077 0.000 1.046 85 K CA 1.587 57.839 56.287 -0.058 0.000 0.952 85 K CB -0.002 32.496 32.500 -0.004 0.000 0.753 85 K HN 0.472 nan 8.250 nan 0.000 0.466 86 E N -0.091 120.021 120.200 -0.146 0.000 2.569 86 E HA 0.140 4.489 4.350 -0.001 0.000 0.205 86 E C 0.114 176.458 176.600 -0.427 0.000 1.006 86 E CA 0.202 56.520 56.400 -0.136 0.000 0.985 86 E CB 1.029 30.699 29.700 -0.050 0.000 1.060 86 E HN 0.596 nan 8.360 nan 0.000 0.460 87 G N 0.812 109.212 108.800 -0.665 0.000 2.211 87 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.201 87 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.201 87 G C 0.626 175.167 174.900 -0.599 0.000 0.997 87 G CA -0.368 44.077 45.100 -1.091 0.000 0.652 87 G HN 0.446 nan 8.290 nan 0.000 0.500 88 G N -0.401 108.140 108.800 -0.433 0.000 2.621 88 G HA2 0.496 4.455 3.960 -0.001 0.000 0.271 88 G HA3 0.496 4.455 3.960 -0.001 0.000 0.271 88 G C 0.774 175.465 174.900 -0.349 0.000 1.236 88 G CA 0.429 45.300 45.100 -0.381 0.000 0.958 88 G HN 0.108 nan 8.290 nan 0.000 0.512 89 E N -0.462 119.497 120.200 -0.402 0.000 2.170 89 E HA 0.010 4.360 4.350 -0.001 0.000 0.191 89 E C 0.830 177.294 176.600 -0.226 0.000 0.981 89 E CA 0.869 57.052 56.400 -0.363 0.000 0.830 89 E CB 0.284 29.661 29.700 -0.539 0.000 0.775 89 E HN 0.534 nan 8.360 nan 0.000 0.470 90 Q N 0.056 119.756 119.800 -0.167 0.000 2.451 90 Q HA 0.370 4.710 4.340 -0.001 0.000 0.281 90 Q C -0.972 175.097 176.000 0.116 0.000 1.099 90 Q CA -0.534 55.272 55.803 0.004 0.000 0.806 90 Q CB 2.351 31.161 28.738 0.119 0.000 1.419 90 Q HN -0.092 nan 8.270 nan 0.000 0.427 91 T N 0.417 115.029 114.554 0.097 0.000 2.794 91 T HA 0.769 5.118 4.350 -0.001 0.000 0.280 91 T C 0.002 174.757 174.700 0.091 0.000 0.987 91 T CA -0.644 61.508 62.100 0.086 0.000 0.993 91 T CB 0.412 69.295 68.868 0.024 0.000 0.939 91 T HN 0.559 nan 8.240 nan 0.000 0.449 92 I N -1.213 119.386 120.570 0.049 0.000 3.174 92 I HA 0.742 4.912 4.170 -0.001 0.000 0.313 92 I C 0.218 176.330 176.117 -0.010 0.000 1.155 92 I CA -1.420 59.888 61.300 0.014 0.000 0.977 92 I CB 2.028 39.988 38.000 -0.066 0.000 1.248 92 I HN 0.647 nan 8.210 nan 0.000 0.453 93 T N -1.382 113.193 114.554 0.035 0.000 2.766 93 T HA 0.205 4.555 4.350 -0.001 0.000 0.295 93 T C 0.925 175.643 174.700 0.031 0.000 1.024 93 T CA 0.095 62.211 62.100 0.027 0.000 1.018 93 T CB 1.016 69.907 68.868 0.038 0.000 1.002 93 T HN 0.719 nan 8.240 nan 0.000 0.532 94 T N 0.599 115.169 114.554 0.027 0.000 2.708 94 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 94 T C 2.009 176.773 174.700 0.107 0.000 1.037 94 T CA 1.650 63.788 62.100 0.062 0.000 1.146 94 T CB -0.499 68.398 68.868 0.048 0.000 0.865 94 T HN 0.736 nan 8.240 nan 0.000 0.435 95 Q N 0.942 120.783 119.800 0.069 0.000 2.014 95 Q HA -0.221 4.118 4.340 -0.001 0.000 0.207 95 Q C 2.052 178.104 176.000 0.087 0.000 0.993 95 Q CA 2.144 57.983 55.803 0.060 0.000 0.850 95 Q CB -0.773 27.992 28.738 0.045 0.000 0.916 95 Q HN 0.651 nan 8.270 nan 0.000 0.417 96 H N -0.972 118.084 119.070 -0.024 0.000 2.389 96 H HA -0.128 4.427 4.556 -0.001 0.000 0.299 96 H C 1.649 176.937 175.328 -0.067 0.000 1.081 96 H CA 1.818 57.835 56.048 -0.052 0.000 1.345 96 H CB -0.610 29.112 29.762 -0.067 0.000 1.393 96 H HN 0.477 nan 8.280 nan 0.000 0.520 97 Y N 0.636 120.765 120.300 -0.285 0.000 2.181 97 Y HA -0.170 4.379 4.550 -0.001 0.000 0.288 97 Y C 2.122 177.900 175.900 -0.203 0.000 1.146 97 Y CA 1.787 59.673 58.100 -0.357 0.000 1.164 97 Y CB -0.497 37.810 38.460 -0.255 0.000 0.982 97 Y HN 0.215 nan 8.280 nan 0.000 0.515 98 L N -1.145 120.016 121.223 -0.103 0.000 2.217 98 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 98 L C 2.302 179.045 176.870 -0.211 0.000 1.107 98 L CA 1.419 56.138 54.840 -0.203 0.000 0.783 98 L CB -0.837 41.169 42.059 -0.088 0.000 0.919 98 L HN 0.152 nan 8.230 nan 0.000 0.442 99 T N 0.397 114.859 114.554 -0.153 0.000 2.737 99 T HA -0.110 4.240 4.350 -0.001 0.000 0.265 99 T C 1.955 176.559 174.700 -0.160 0.000 1.038 99 T CA 1.281 63.309 62.100 -0.121 0.000 1.144 99 T CB -0.165 68.702 68.868 -0.001 0.000 0.866 99 T HN 0.196 nan 8.240 nan 0.000 0.434 100 L N 1.015 122.105 121.223 -0.222 0.000 2.056 100 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 100 L C 2.623 179.391 176.870 -0.171 0.000 1.078 100 L CA 0.893 55.648 54.840 -0.142 0.000 0.749 100 L CB -0.564 41.431 42.059 -0.106 0.000 0.901 100 L HN 0.220 nan 8.230 nan 0.000 0.433 101 N N 0.321 118.895 118.700 -0.210 0.000 2.120 101 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 101 N C 1.997 177.336 175.510 -0.284 0.000 1.024 101 N CA 1.190 54.092 53.050 -0.245 0.000 0.852 101 N CB -0.122 38.206 38.487 -0.265 0.000 1.003 101 N HN 0.320 nan 8.380 nan 0.000 0.424 102 R N 0.772 121.118 120.500 -0.255 0.000 2.081 102 R HA -0.003 4.336 4.340 -0.001 0.000 0.235 102 R C 2.241 178.422 176.300 -0.199 0.000 1.131 102 R CA 1.291 57.240 56.100 -0.251 0.000 0.960 102 R CB -0.209 29.875 30.300 -0.360 0.000 0.856 102 R HN 0.176 nan 8.270 nan 0.000 0.436 103 A N 0.798 123.499 122.820 -0.198 0.000 1.930 103 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 103 A C 2.292 179.747 177.584 -0.216 0.000 1.175 103 A CA 1.582 53.526 52.037 -0.156 0.000 0.627 103 A CB -0.537 18.401 19.000 -0.102 0.000 0.815 103 A HN 0.414 nan 8.150 nan 0.000 0.443 104 A N 0.106 122.687 122.820 -0.398 0.000 1.877 104 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 104 A C 2.104 179.487 177.584 -0.334 0.000 1.186 104 A CA 1.516 53.218 52.037 -0.558 0.000 0.620 104 A CB -0.618 17.523 19.000 -1.432 0.000 0.822 104 A HN 0.482 nan 8.150 nan 0.000 0.443 105 I N -0.070 120.332 120.570 -0.279 0.000 2.208 105 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 105 I C 1.752 177.743 176.117 -0.210 0.000 1.097 105 I CA 1.559 62.739 61.300 -0.201 0.000 1.363 105 I CB -0.395 37.510 38.000 -0.158 0.000 1.051 105 I HN 0.242 nan 8.210 nan 0.000 0.413 106 D N 0.204 120.503 120.400 -0.168 0.000 2.219 106 D HA -0.128 4.512 4.640 -0.001 0.000 0.205 106 D C 2.382 178.654 176.300 -0.047 0.000 0.970 106 D CA 1.559 55.497 54.000 -0.105 0.000 0.851 106 D CB -0.108 40.672 40.800 -0.034 0.000 0.943 106 D HN 0.359 nan 8.370 nan 0.000 0.488 107 S N -0.374 115.285 115.700 -0.070 0.000 2.399 107 S HA -0.037 4.433 4.470 -0.001 0.000 0.231 107 S C 1.943 176.529 174.600 -0.023 0.000 1.022 107 S CA 1.559 59.733 58.200 -0.043 0.000 0.983 107 S CB -0.296 62.865 63.200 -0.066 0.000 0.803 107 S HN 0.324 nan 8.310 nan 0.000 0.480 108 G N 0.791 109.574 108.800 -0.028 0.000 2.184 108 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.264 108 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.264 108 G C 0.567 175.466 174.900 -0.002 0.000 0.975 108 G CA 0.507 45.605 45.100 -0.004 0.000 0.642 108 G HN 0.559 nan 8.290 nan 0.000 0.536 109 L N 0.034 121.250 121.223 -0.013 0.000 2.418 109 L HA 0.293 4.632 4.340 -0.001 0.000 0.218 109 L C 1.473 178.361 176.870 0.030 0.000 1.125 109 L CA 1.027 55.870 54.840 0.005 0.000 0.835 109 L CB 0.085 42.145 42.059 0.002 0.000 0.953 109 L HN 0.450 nan 8.230 nan 0.000 0.454 110 V N -5.445 114.482 119.914 0.023 0.000 2.864 110 V HA 0.393 4.513 4.120 -0.001 0.000 0.314 110 V C 0.034 176.176 176.094 0.079 0.000 1.073 110 V CA -0.812 61.532 62.300 0.072 0.000 0.956 110 V CB 2.035 33.912 31.823 0.090 0.000 1.023 110 V HN -0.026 nan 8.190 nan 0.000 0.435 111 D N 2.301 122.774 120.400 0.121 0.000 2.277 111 D HA 0.224 4.864 4.640 -0.001 0.000 0.209 111 D C 0.399 176.819 176.300 0.199 0.000 0.970 111 D CA 1.339 55.431 54.000 0.154 0.000 0.874 111 D CB 0.553 41.453 40.800 0.167 0.000 0.982 111 D HN 0.586 nan 8.370 nan 0.000 0.504 112 M N 0.461 120.176 119.600 0.192 0.000 2.575 112 M HA 0.443 4.923 4.480 -0.001 0.000 0.284 112 M C -0.965 175.451 176.300 0.194 0.000 1.253 112 M CA -0.868 54.556 55.300 0.208 0.000 0.861 112 M CB 3.501 36.237 32.600 0.226 0.000 1.733 112 M HN -0.211 nan 8.290 nan 0.000 0.462 113 I N -2.390 118.286 120.570 0.176 0.000 2.892 113 I HA 0.662 4.832 4.170 -0.001 0.000 0.306 113 I C -1.257 174.970 176.117 0.183 0.000 1.078 113 I CA -0.720 60.706 61.300 0.210 0.000 1.032 113 I CB 2.094 40.186 38.000 0.155 0.000 1.229 113 I HN 0.536 nan 8.210 nan 0.000 0.435 114 D N 4.187 124.703 120.400 0.194 0.000 2.233 114 D HA 0.451 5.091 4.640 -0.001 0.000 0.240 114 D C -1.630 174.780 176.300 0.183 0.000 1.074 114 D CA -0.211 53.895 54.000 0.177 0.000 0.838 114 D CB 1.966 42.872 40.800 0.177 0.000 1.124 114 D HN 0.349 nan 8.370 nan 0.000 0.475 115 L N 3.540 124.867 121.223 0.172 0.000 2.376 115 L HA 0.295 4.635 4.340 -0.001 0.000 0.275 115 L C -0.165 176.834 176.870 0.214 0.000 0.987 115 L CA -0.615 54.352 54.840 0.212 0.000 0.828 115 L CB 1.772 43.908 42.059 0.128 0.000 1.249 115 L HN 0.370 nan 8.230 nan 0.000 0.409 116 E N 4.273 124.632 120.200 0.264 0.000 2.217 116 E HA 0.082 4.432 4.350 -0.001 0.000 0.279 116 E C 1.158 177.824 176.600 0.110 0.000 1.068 116 E CA -0.143 56.343 56.400 0.143 0.000 0.882 116 E CB 1.044 30.805 29.700 0.103 0.000 1.039 116 E HN 0.583 nan 8.360 nan 0.000 0.418 117 L N 3.753 125.002 121.223 0.043 0.000 2.085 117 L HA -0.255 4.084 4.340 -0.001 0.000 0.218 117 L C 1.132 178.173 176.870 0.285 0.000 1.080 117 L CA 1.693 56.592 54.840 0.099 0.000 0.776 117 L CB -0.076 41.979 42.059 -0.007 0.000 0.891 117 L HN 0.715 nan 8.230 nan 0.000 0.437 118 F N -1.019 118.956 119.950 0.041 0.000 2.696 118 F HA -0.005 4.522 4.527 -0.001 0.000 0.296 118 F C 1.865 177.672 175.800 0.012 0.000 1.181 118 F CA -0.571 57.444 58.000 0.024 0.000 1.411 118 F CB -0.132 38.879 39.000 0.020 0.000 1.014 118 F HN 0.097 nan 8.300 nan 0.000 0.512 119 T N -0.355 114.317 114.554 0.196 0.000 2.857 119 T HA 0.131 4.480 4.350 -0.001 0.000 0.266 119 T C 0.999 175.759 174.700 0.099 0.000 1.048 119 T CA 1.110 63.280 62.100 0.118 0.000 1.139 119 T CB 0.013 68.983 68.868 0.171 0.000 0.874 119 T HN 0.484 nan 8.240 nan 0.000 0.455 120 G N 0.416 109.279 108.800 0.105 0.000 2.277 120 G HA2 0.200 4.160 3.960 -0.001 0.000 0.272 120 G HA3 0.200 4.160 3.960 -0.001 0.000 0.272 120 G C -0.674 174.268 174.900 0.070 0.000 1.692 120 G CA -0.587 44.554 45.100 0.067 0.000 0.926 120 G HN -0.065 nan 8.290 nan 0.000 0.720 121 D N 0.828 121.262 120.400 0.056 0.000 2.144 121 D HA 0.024 4.663 4.640 -0.001 0.000 0.200 121 D C 2.671 178.999 176.300 0.048 0.000 0.978 121 D CA 1.862 55.896 54.000 0.057 0.000 0.833 121 D CB -0.043 40.784 40.800 0.045 0.000 0.961 121 D HN 0.691 nan 8.370 nan 0.000 0.470 122 A N 1.338 124.181 122.820 0.038 0.000 1.845 122 A HA -0.195 4.125 4.320 -0.001 0.000 0.215 122 A C 1.855 179.460 177.584 0.034 0.000 1.195 122 A CA 1.760 53.816 52.037 0.032 0.000 0.616 122 A CB -0.557 18.457 19.000 0.024 0.000 0.832 122 A HN 0.047 nan 8.150 nan 0.000 0.443 123 D N -0.290 120.132 120.400 0.037 0.000 2.104 123 D HA -0.158 4.481 4.640 -0.001 0.000 0.194 123 D C 2.189 178.517 176.300 0.046 0.000 0.994 123 D CA 1.957 55.979 54.000 0.037 0.000 0.830 123 D CB -0.773 40.057 40.800 0.050 0.000 0.959 123 D HN 0.382 nan 8.370 nan 0.000 0.452 124 V N 0.859 120.814 119.914 0.067 0.000 2.343 124 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 124 V C 2.260 178.382 176.094 0.048 0.000 1.051 124 V CA 2.205 64.547 62.300 0.070 0.000 1.036 124 V CB -0.386 31.493 31.823 0.095 0.000 0.654 124 V HN -0.025 nan 8.190 nan 0.000 0.451 125 K N 0.634 121.062 120.400 0.047 0.000 2.148 125 K HA 0.050 4.370 4.320 -0.001 0.000 0.204 125 K C 2.123 178.746 176.600 0.039 0.000 1.050 125 K CA 1.621 57.933 56.287 0.042 0.000 0.942 125 K CB -0.656 31.872 32.500 0.046 0.000 0.724 125 K HN 0.631 nan 8.250 nan 0.000 0.446 126 A N -0.099 122.743 122.820 0.038 0.000 1.898 126 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 126 A C 2.163 179.778 177.584 0.051 0.000 1.181 126 A CA 2.096 54.159 52.037 0.043 0.000 0.620 126 A CB -1.010 18.004 19.000 0.024 0.000 0.819 126 A HN 0.416 nan 8.150 nan 0.000 0.442 127 T N -0.410 114.156 114.554 0.020 0.000 2.867 127 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 127 T C 1.848 176.559 174.700 0.020 0.000 1.057 127 T CA 1.387 63.496 62.100 0.015 0.000 1.136 127 T CB -0.331 68.521 68.868 -0.027 0.000 0.874 127 T HN 0.148 nan 8.240 nan 0.000 0.466 128 V N 2.047 121.946 119.914 -0.026 0.000 2.295 128 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 128 V C 2.346 178.327 176.094 -0.189 0.000 1.049 128 V CA 1.804 64.013 62.300 -0.152 0.000 1.024 128 V CB -0.525 31.237 31.823 -0.102 0.000 0.648 128 V HN 0.407 nan 8.190 nan 0.000 0.447 129 D N -1.246 119.148 120.400 -0.012 0.000 2.117 129 D HA -0.191 4.449 4.640 -0.001 0.000 0.197 129 D C 1.927 178.288 176.300 0.101 0.000 0.987 129 D CA 1.375 55.418 54.000 0.071 0.000 0.829 129 D CB -0.363 40.494 40.800 0.095 0.000 0.961 129 D HN 0.534 nan 8.370 nan 0.000 0.460 130 Y N 1.629 121.934 120.300 0.009 0.000 2.128 130 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 130 Y C 2.323 178.278 175.900 0.093 0.000 1.154 130 Y CA 1.829 59.959 58.100 0.051 0.000 1.149 130 Y CB -0.401 38.045 38.460 -0.024 0.000 0.976 130 Y HN -0.037 nan 8.280 nan 0.000 0.505 131 A N -0.735 122.130 122.820 0.075 0.000 1.877 131 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 131 A C 1.960 179.555 177.584 0.018 0.000 1.186 131 A CA 2.061 54.088 52.037 -0.017 0.000 0.620 131 A CB -1.301 17.646 19.000 -0.088 0.000 0.822 131 A HN 0.745 nan 8.150 nan 0.000 0.443 132 H N -1.101 117.948 119.070 -0.036 0.000 2.491 132 H HA 0.061 4.617 4.556 -0.001 0.000 0.290 132 H C 2.279 177.541 175.328 -0.110 0.000 1.050 132 H CA 0.397 56.391 56.048 -0.090 0.000 1.309 132 H CB 0.081 29.816 29.762 -0.045 0.000 1.392 132 H HN 0.578 nan 8.280 nan 0.000 0.554 133 A N 0.319 123.143 122.820 0.007 0.000 2.119 133 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 133 A C 0.939 178.266 177.584 -0.428 0.000 1.153 133 A CA 1.009 52.933 52.037 -0.188 0.000 0.692 133 A CB -0.232 18.632 19.000 -0.227 0.000 0.799 133 A HN 0.425 nan 8.150 nan 0.000 0.458 134 H N -1.676 117.263 119.070 -0.218 0.000 2.520 134 H HA 0.211 4.767 4.556 -0.001 0.000 0.284 134 H C 0.537 175.777 175.328 -0.147 0.000 1.037 134 H CA 0.133 56.072 56.048 -0.182 0.000 1.168 134 H CB -0.005 29.634 29.762 -0.206 0.000 1.497 134 H HN 0.481 nan 8.280 nan 0.000 0.547 135 N N 0.210 118.857 118.700 -0.089 0.000 2.754 135 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 135 N C -1.324 174.027 175.510 -0.265 0.000 1.093 135 N CA 0.442 53.377 53.050 -0.190 0.000 0.699 135 N CB -1.342 37.063 38.487 -0.136 0.000 1.016 135 N HN 0.127 nan 8.380 nan 0.000 0.552 136 V N 1.844 121.652 119.914 -0.177 0.000 2.435 136 V HA 0.390 4.510 4.120 -0.001 0.000 0.290 136 V C 0.233 176.216 176.094 -0.184 0.000 1.030 136 V CA -0.618 61.602 62.300 -0.132 0.000 0.881 136 V CB 0.846 32.648 31.823 -0.035 0.000 0.983 136 V HN 0.126 nan 8.190 nan 0.000 0.445 137 Y N 2.976 123.360 120.300 0.141 0.000 2.299 137 Y HA 0.516 5.066 4.550 -0.001 0.000 0.326 137 Y C 0.295 176.264 175.900 0.114 0.000 1.164 137 Y CA -0.458 57.738 58.100 0.160 0.000 1.234 137 Y CB 1.393 39.927 38.460 0.123 0.000 1.219 137 Y HN 0.325 nan 8.280 nan 0.000 0.497 138 V N 4.044 124.124 119.914 0.277 0.000 2.409 138 V HA 0.287 4.407 4.120 -0.001 0.000 0.291 138 V C -0.588 175.607 176.094 0.168 0.000 1.020 138 V CA -0.971 61.421 62.300 0.153 0.000 0.848 138 V CB 1.550 33.395 31.823 0.036 0.000 0.990 138 V HN 0.489 nan 8.190 nan 0.000 0.430 139 V N 6.464 126.470 119.914 0.153 0.000 2.364 139 V HA 0.409 4.529 4.120 -0.001 0.000 0.272 139 V C 0.072 176.238 176.094 0.119 0.000 1.036 139 V CA -0.129 62.255 62.300 0.139 0.000 0.880 139 V CB 1.320 33.237 31.823 0.156 0.000 0.991 139 V HN 0.887 nan 8.190 nan 0.000 0.460 140 M N 5.934 125.591 119.600 0.094 0.000 2.227 140 M HA 0.583 5.062 4.480 -0.001 0.000 0.335 140 M C -0.111 176.209 176.300 0.033 0.000 1.053 140 M CA -0.121 55.224 55.300 0.076 0.000 0.973 140 M CB 1.541 34.183 32.600 0.069 0.000 1.623 140 M HN 0.740 nan 8.290 nan 0.000 0.434 141 S N 4.174 119.886 115.700 0.021 0.000 2.566 141 S HA 0.665 5.134 4.470 -0.001 0.000 0.298 141 S C -1.137 173.341 174.600 -0.203 0.000 1.083 141 S CA -0.875 57.279 58.200 -0.076 0.000 0.978 141 S CB 1.967 65.200 63.200 0.056 0.000 1.073 141 S HN 0.869 nan 8.310 nan 0.000 0.491 142 N N 0.729 119.156 118.700 -0.455 0.000 2.406 142 N HA 0.310 5.050 4.740 -0.001 0.000 0.283 142 N C -2.151 172.918 175.510 -0.735 0.000 1.074 142 N CA -0.299 52.438 53.050 -0.523 0.000 0.916 142 N CB 1.614 39.807 38.487 -0.490 0.000 1.639 142 N HN 0.843 nan 8.380 nan 0.000 0.485 143 H N 0.542 119.513 119.070 -0.164 0.000 2.572 143 H HA 0.379 4.935 4.556 -0.001 0.000 0.359 143 H C -1.140 174.155 175.328 -0.055 0.000 1.134 143 H CA -0.584 55.416 56.048 -0.081 0.000 1.187 143 H CB 1.989 31.818 29.762 0.111 0.000 1.597 143 H HN 0.330 nan 8.280 nan 0.000 0.524 144 D N 2.636 123.027 120.400 -0.015 0.000 2.389 144 D HA 0.095 4.734 4.640 -0.001 0.000 0.256 144 D C -0.328 175.877 176.300 -0.158 0.000 1.239 144 D CA -0.389 53.599 54.000 -0.020 0.000 0.925 144 D CB 0.380 41.165 40.800 -0.025 0.000 1.145 144 D HN 0.402 nan 8.370 nan 0.000 0.542 145 F N 1.291 121.057 119.950 -0.307 0.000 2.748 145 F HA 0.070 4.596 4.527 -0.001 0.000 0.299 145 F C 1.586 177.057 175.800 -0.547 0.000 1.154 145 F CA 0.816 58.561 58.000 -0.425 0.000 1.446 145 F CB 0.266 38.974 39.000 -0.486 0.000 1.112 145 F HN 0.528 nan 8.300 nan 0.000 0.584 146 H N -2.081 117.059 119.070 0.118 0.000 2.545 146 H HA 0.206 4.762 4.556 -0.001 0.000 0.283 146 H C 0.430 175.776 175.328 0.029 0.000 0.997 146 H CA 0.234 56.326 56.048 0.073 0.000 1.269 146 H CB 0.396 30.202 29.762 0.073 0.000 1.451 146 H HN 0.179 nan 8.280 nan 0.000 0.508 147 Q N -0.548 119.295 119.800 0.072 0.000 2.648 147 Q HA 0.483 4.823 4.340 -0.001 0.000 0.300 147 Q C -1.411 174.590 176.000 0.000 0.000 0.954 147 Q CA -1.100 54.729 55.803 0.043 0.000 0.757 147 Q CB 1.748 30.529 28.738 0.071 0.000 1.482 147 Q HN -0.133 nan 8.270 nan 0.000 0.437 148 T N 2.574 117.128 114.554 -0.000 0.000 2.772 148 T HA 0.502 4.852 4.350 -0.001 0.000 0.288 148 T C -2.432 172.268 174.700 -0.000 0.000 0.994 148 T CA -1.190 60.900 62.100 -0.017 0.000 0.951 148 T CB 0.967 69.820 68.868 -0.025 0.000 0.933 148 T HN 0.427 nan 8.240 nan 0.000 0.447 149 P HA 0.169 nan 4.420 nan 0.000 0.272 149 P C 0.279 177.582 177.300 0.006 0.000 1.254 149 P CA -0.552 62.555 63.100 0.010 0.000 0.795 149 P CB 0.343 32.051 31.700 0.013 0.000 1.022 150 S N -0.565 115.142 115.700 0.012 0.000 2.606 150 S HA 0.312 4.782 4.470 -0.001 0.000 0.257 150 S C 1.360 175.959 174.600 -0.001 0.000 1.327 150 S CA 0.127 58.335 58.200 0.013 0.000 0.984 150 S CB -0.024 63.186 63.200 0.017 0.000 0.941 150 S HN 0.480 nan 8.310 nan 0.000 0.576 151 A N 0.174 122.993 122.820 -0.001 0.000 1.898 151 A HA -0.035 4.285 4.320 -0.001 0.000 0.216 151 A C 2.199 179.776 177.584 -0.012 0.000 1.181 151 A CA 1.499 53.527 52.037 -0.014 0.000 0.620 151 A CB -1.239 17.752 19.000 -0.015 0.000 0.819 151 A HN 0.997 nan 8.150 nan 0.000 0.442 152 E N -0.315 119.884 120.200 -0.003 0.000 2.077 152 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 152 E C 1.970 178.558 176.600 -0.020 0.000 0.989 152 E CA 1.560 57.955 56.400 -0.009 0.000 0.800 152 E CB -0.111 29.591 29.700 0.003 0.000 0.746 152 E HN 0.624 nan 8.360 nan 0.000 0.452 153 E N 0.220 120.416 120.200 -0.008 0.000 2.150 153 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 153 E C 2.014 178.609 176.600 -0.008 0.000 0.985 153 E CA 1.282 57.681 56.400 -0.001 0.000 0.814 153 E CB -0.094 29.614 29.700 0.013 0.000 0.752 153 E HN 0.303 nan 8.360 nan 0.000 0.466 154 M N -0.659 118.930 119.600 -0.018 0.000 2.200 154 M HA -0.086 4.393 4.480 -0.001 0.000 0.265 154 M C 1.962 178.241 176.300 -0.036 0.000 1.066 154 M CA 0.839 56.121 55.300 -0.030 0.000 1.127 154 M CB 0.183 32.761 32.600 -0.038 0.000 1.379 154 M HN 0.071 nan 8.290 nan 0.000 0.420 155 V N -1.010 118.879 119.914 -0.042 0.000 2.515 155 V HA -0.190 3.930 4.120 -0.001 0.000 0.250 155 V C 2.285 178.316 176.094 -0.105 0.000 1.058 155 V CA 1.579 63.838 62.300 -0.069 0.000 1.064 155 V CB -0.417 31.360 31.823 -0.076 0.000 0.675 155 V HN 0.400 nan 8.190 nan 0.000 0.461 156 S N -0.540 115.111 115.700 -0.081 0.000 2.371 156 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 156 S C 2.151 176.731 174.600 -0.033 0.000 1.029 156 S CA 1.148 59.302 58.200 -0.077 0.000 0.978 156 S CB -0.189 62.982 63.200 -0.048 0.000 0.833 156 S HN 0.521 nan 8.310 nan 0.000 0.466 157 R N 0.555 121.052 120.500 -0.006 0.000 2.096 157 R HA -0.005 4.335 4.340 -0.001 0.000 0.235 157 R C 2.111 178.411 176.300 -0.001 0.000 1.127 157 R CA 1.025 57.137 56.100 0.020 0.000 0.968 157 R CB -0.426 29.883 30.300 0.015 0.000 0.861 157 R HN 0.374 nan 8.270 nan 0.000 0.440 158 L N 0.017 121.228 121.223 -0.020 0.000 2.109 158 L HA -0.101 4.239 4.340 -0.001 0.000 0.207 158 L C 2.417 179.290 176.870 0.005 0.000 1.086 158 L CA 1.201 56.035 54.840 -0.010 0.000 0.760 158 L CB -0.205 41.849 42.059 -0.009 0.000 0.910 158 L HN 0.121 nan 8.230 nan 0.000 0.437 159 R N 0.172 120.660 120.500 -0.020 0.000 2.115 159 R HA -0.177 4.163 4.340 -0.001 0.000 0.230 159 R C 2.200 178.506 176.300 0.009 0.000 1.111 159 R CA 1.193 57.285 56.100 -0.014 0.000 0.976 159 R CB -0.260 29.983 30.300 -0.095 0.000 0.870 159 R HN 0.160 nan 8.270 nan 0.000 0.445 160 K N 1.394 121.800 120.400 0.010 0.000 2.057 160 K HA -0.082 4.238 4.320 -0.001 0.000 0.207 160 K C 1.924 178.553 176.600 0.049 0.000 1.049 160 K CA 1.517 57.824 56.287 0.034 0.000 0.931 160 K CB -0.075 32.453 32.500 0.048 0.000 0.714 160 K HN 0.047 nan 8.250 nan 0.000 0.440 161 M N 0.381 120.009 119.600 0.046 0.000 2.159 161 M HA -0.168 4.312 4.480 -0.001 0.000 0.263 161 M C 2.533 178.871 176.300 0.064 0.000 1.063 161 M CA 1.838 57.170 55.300 0.054 0.000 1.110 161 M CB -0.236 32.387 32.600 0.039 0.000 1.374 161 M HN 0.356 nan 8.290 nan 0.000 0.411 162 Q N 0.397 120.233 119.800 0.061 0.000 2.119 162 Q HA -0.141 4.199 4.340 -0.001 0.000 0.201 162 Q C 1.997 178.042 176.000 0.074 0.000 0.972 162 Q CA 1.726 57.573 55.803 0.073 0.000 0.847 162 Q CB -0.047 28.735 28.738 0.073 0.000 0.903 162 Q HN 0.533 nan 8.270 nan 0.000 0.433 163 A N 0.390 123.248 122.820 0.063 0.000 2.015 163 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 163 A C 1.833 179.457 177.584 0.066 0.000 1.163 163 A CA 0.730 52.803 52.037 0.061 0.000 0.646 163 A CB -0.423 18.606 19.000 0.049 0.000 0.806 163 A HN 0.451 nan 8.150 nan 0.000 0.448 164 L N -1.074 120.189 121.223 0.068 0.000 2.622 164 L HA 0.100 4.439 4.340 -0.001 0.000 0.233 164 L C 1.700 178.619 176.870 0.082 0.000 1.156 164 L CA 0.589 55.471 54.840 0.070 0.000 0.866 164 L CB -0.408 41.692 42.059 0.068 0.000 0.980 164 L HN 0.597 nan 8.230 nan 0.000 0.448 165 G N -0.150 108.712 108.800 0.103 0.000 2.157 165 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.248 165 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.248 165 G C 0.448 175.454 174.900 0.177 0.000 0.979 165 G CA -0.030 45.162 45.100 0.153 0.000 0.650 165 G HN 0.510 nan 8.290 nan 0.000 0.529 166 A N 0.260 123.155 122.820 0.125 0.000 2.540 166 A HA 0.457 4.777 4.320 -0.001 0.000 0.239 166 A C 1.328 179.016 177.584 0.174 0.000 1.061 166 A CA 0.981 53.096 52.037 0.130 0.000 0.758 166 A CB 0.267 19.326 19.000 0.098 0.000 0.991 166 A HN 0.288 nan 8.150 nan 0.000 0.502 167 D N 1.045 121.580 120.400 0.226 0.000 2.149 167 D HA 0.003 4.642 4.640 -0.001 0.000 0.201 167 D C 0.132 176.513 176.300 0.136 0.000 0.972 167 D CA 1.614 55.749 54.000 0.226 0.000 0.835 167 D CB 0.125 41.136 40.800 0.352 0.000 0.966 167 D HN 0.565 nan 8.370 nan 0.000 0.476 168 I N 1.255 121.899 120.570 0.124 0.000 2.540 168 I HA 0.184 4.354 4.170 -0.001 0.000 0.280 168 I C -2.686 173.479 176.117 0.080 0.000 1.083 168 I CA -1.947 59.406 61.300 0.087 0.000 1.080 168 I CB 2.809 40.856 38.000 0.079 0.000 1.205 168 I HN -0.365 nan 8.210 nan 0.000 0.459 169 P HA 0.174 nan 4.420 nan 0.000 0.271 169 P C -1.051 176.264 177.300 0.025 0.000 1.216 169 P CA -0.335 62.789 63.100 0.041 0.000 0.776 169 P CB 0.630 32.350 31.700 0.034 0.000 0.881 170 K N 3.112 123.506 120.400 -0.009 0.000 2.553 170 K HA 0.581 4.901 4.320 -0.001 0.000 0.250 170 K C -1.935 174.588 176.600 -0.128 0.000 0.953 170 K CA -0.652 55.618 56.287 -0.028 0.000 0.800 170 K CB 1.500 34.011 32.500 0.019 0.000 1.243 170 K HN 0.393 nan 8.250 nan 0.000 0.435 171 I N 2.907 123.394 120.570 -0.137 0.000 2.545 171 I HA 0.624 4.794 4.170 -0.001 0.000 0.292 171 I C -1.460 174.522 176.117 -0.224 0.000 1.040 171 I CA -0.657 60.509 61.300 -0.223 0.000 1.068 171 I CB 2.036 39.941 38.000 -0.157 0.000 1.251 171 I HN 0.861 nan 8.210 nan 0.000 0.424 172 A N 7.592 130.223 122.820 -0.315 0.000 2.335 172 A HA 0.741 5.060 4.320 -0.001 0.000 0.304 172 A C -1.038 176.397 177.584 -0.248 0.000 1.118 172 A CA -0.469 51.426 52.037 -0.236 0.000 0.757 172 A CB 1.255 20.143 19.000 -0.185 0.000 1.188 172 A HN 0.598 nan 8.150 nan 0.000 0.460 173 V N -0.029 119.757 119.914 -0.213 0.000 3.113 173 V HA 0.896 5.015 4.120 -0.001 0.000 0.316 173 V C -0.366 175.595 176.094 -0.222 0.000 1.125 173 V CA -1.093 61.083 62.300 -0.207 0.000 1.026 173 V CB 1.852 33.597 31.823 -0.130 0.000 1.080 173 V HN 0.941 nan 8.190 nan 0.000 0.444 174 M N 4.398 123.877 119.600 -0.202 0.000 2.101 174 M HA 0.651 5.131 4.480 -0.001 0.000 0.340 174 M C -2.796 173.453 176.300 -0.084 0.000 1.057 174 M CA -2.494 52.704 55.300 -0.170 0.000 0.984 174 M CB 1.619 34.113 32.600 -0.178 0.000 1.560 174 M HN 0.617 nan 8.290 nan 0.000 0.435 175 P HA 0.164 nan 4.420 nan 0.000 0.279 175 P C -0.967 176.326 177.300 -0.012 0.000 1.239 175 P CA 0.060 63.139 63.100 -0.035 0.000 0.789 175 P CB 0.919 32.597 31.700 -0.036 0.000 0.933 176 Q N 0.488 120.291 119.800 0.004 0.000 2.392 176 Q HA 0.111 4.451 4.340 -0.001 0.000 0.219 176 Q C 0.732 176.743 176.000 0.018 0.000 0.895 176 Q CA 0.484 56.296 55.803 0.016 0.000 0.929 176 Q CB 0.485 29.237 28.738 0.024 0.000 1.077 176 Q HN 0.660 nan 8.270 nan 0.000 0.532 177 S N -1.653 114.060 115.700 0.022 0.000 2.776 177 S HA 0.362 4.832 4.470 -0.001 0.000 0.292 177 S C 0.103 174.721 174.600 0.030 0.000 1.187 177 S CA -0.877 57.341 58.200 0.030 0.000 0.834 177 S CB 1.399 64.628 63.200 0.047 0.000 1.199 177 S HN -0.066 nan 8.310 nan 0.000 0.514 178 K N -0.153 120.270 120.400 0.037 0.000 2.097 178 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 178 K C 1.942 178.562 176.600 0.033 0.000 1.050 178 K CA 1.332 57.635 56.287 0.027 0.000 0.938 178 K CB -0.438 32.080 32.500 0.029 0.000 0.718 178 K HN 0.616 nan 8.250 nan 0.000 0.442 179 H N 1.106 120.161 119.070 -0.025 0.000 2.421 179 H HA -0.119 4.437 4.556 -0.001 0.000 0.298 179 H C 1.085 176.390 175.328 -0.038 0.000 1.087 179 H CA 1.392 57.421 56.048 -0.031 0.000 1.330 179 H CB 0.368 30.116 29.762 -0.024 0.000 1.388 179 H HN 0.194 nan 8.280 nan 0.000 0.526 180 D N -0.053 120.367 120.400 0.033 0.000 2.144 180 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 180 D C 2.437 178.690 176.300 -0.079 0.000 0.984 180 D CA 0.625 54.615 54.000 -0.016 0.000 0.834 180 D CB -0.121 40.678 40.800 -0.001 0.000 0.955 180 D HN 0.212 nan 8.370 nan 0.000 0.465 181 V N 1.096 120.963 119.914 -0.077 0.000 2.295 181 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 181 V C 2.616 178.618 176.094 -0.154 0.000 1.049 181 V CA 1.089 63.333 62.300 -0.095 0.000 1.024 181 V CB -0.384 31.400 31.823 -0.065 0.000 0.648 181 V HN 0.244 nan 8.190 nan 0.000 0.447 182 L N -0.366 120.727 121.223 -0.217 0.000 2.141 182 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 182 L C 2.593 179.276 176.870 -0.311 0.000 1.094 182 L CA 1.780 56.440 54.840 -0.299 0.000 0.763 182 L CB -0.503 41.318 42.059 -0.397 0.000 0.908 182 L HN 0.414 nan 8.230 nan 0.000 0.437 183 T N 0.235 114.613 114.554 -0.294 0.000 2.746 183 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 183 T C 1.847 176.459 174.700 -0.147 0.000 1.039 183 T CA 1.060 63.041 62.100 -0.198 0.000 1.142 183 T CB -0.165 68.632 68.868 -0.119 0.000 0.866 183 T HN 0.183 nan 8.240 nan 0.000 0.444 184 L N 1.171 122.313 121.223 -0.134 0.000 2.046 184 L HA 0.015 4.354 4.340 -0.001 0.000 0.208 184 L C 2.149 178.946 176.870 -0.120 0.000 1.077 184 L CA 1.738 56.514 54.840 -0.106 0.000 0.747 184 L CB -1.118 40.886 42.059 -0.091 0.000 0.896 184 L HN 0.336 nan 8.230 nan 0.000 0.432 185 L N -0.554 120.558 121.223 -0.185 0.000 2.131 185 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 185 L C 2.374 179.074 176.870 -0.283 0.000 1.092 185 L CA 1.513 56.188 54.840 -0.275 0.000 0.759 185 L CB -0.945 40.787 42.059 -0.544 0.000 0.903 185 L HN 0.278 nan 8.230 nan 0.000 0.435 186 T N -0.180 114.228 114.554 -0.243 0.000 2.851 186 T HA -0.033 4.317 4.350 -0.001 0.000 0.262 186 T C 2.089 176.724 174.700 -0.108 0.000 1.043 186 T CA 1.096 63.086 62.100 -0.184 0.000 1.140 186 T CB -0.125 68.649 68.868 -0.157 0.000 0.872 186 T HN 0.406 nan 8.240 nan 0.000 0.446 187 A N 1.558 124.325 122.820 -0.087 0.000 1.933 187 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 187 A C 2.525 180.090 177.584 -0.032 0.000 1.175 187 A CA 2.010 54.018 52.037 -0.049 0.000 0.628 187 A CB -1.306 17.668 19.000 -0.044 0.000 0.814 187 A HN 0.461 nan 8.150 nan 0.000 0.444 188 T N 0.045 114.578 114.554 -0.035 0.000 2.684 188 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 188 T C 1.814 176.527 174.700 0.022 0.000 1.036 188 T CA 1.654 63.757 62.100 0.006 0.000 1.148 188 T CB -0.354 68.533 68.868 0.031 0.000 0.863 188 T HN 0.307 nan 8.240 nan 0.000 0.436 189 L N 0.925 122.153 121.223 0.009 0.000 2.156 189 L HA 0.074 4.414 4.340 -0.001 0.000 0.208 189 L C 2.415 179.240 176.870 -0.075 0.000 1.095 189 L CA 1.641 56.493 54.840 0.021 0.000 0.770 189 L CB -0.479 41.626 42.059 0.077 0.000 0.914 189 L HN 0.231 nan 8.230 nan 0.000 0.439 190 E N -0.999 119.135 120.200 -0.111 0.000 2.051 190 E HA -0.301 4.048 4.350 -0.001 0.000 0.192 190 E C 2.138 178.679 176.600 -0.098 0.000 0.991 190 E CA 1.742 58.008 56.400 -0.223 0.000 0.799 190 E CB -0.115 29.546 29.700 -0.065 0.000 0.748 190 E HN 0.451 nan 8.360 nan 0.000 0.449 191 M N 1.066 120.690 119.600 0.039 0.000 2.065 191 M HA -0.261 4.218 4.480 -0.001 0.000 0.259 191 M C 2.255 178.610 176.300 0.092 0.000 1.071 191 M CA 2.285 57.663 55.300 0.130 0.000 1.109 191 M CB -0.256 32.396 32.600 0.087 0.000 1.313 191 M HN 0.053 nan 8.290 nan 0.000 0.408 192 Q N -0.933 118.896 119.800 0.047 0.000 2.167 192 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 192 Q C 1.833 177.858 176.000 0.041 0.000 0.970 192 Q CA 1.768 57.600 55.803 0.049 0.000 0.855 192 Q CB -0.597 28.168 28.738 0.045 0.000 0.911 192 Q HN 0.679 nan 8.270 nan 0.000 0.438 193 Q N -1.106 118.700 119.800 0.010 0.000 2.212 193 Q HA -0.059 4.281 4.340 -0.001 0.000 0.199 193 Q C 1.259 177.362 176.000 0.172 0.000 0.950 193 Q CA 1.147 56.985 55.803 0.060 0.000 0.863 193 Q CB 0.311 29.061 28.738 0.021 0.000 0.944 193 Q HN 0.645 nan 8.270 nan 0.000 0.465 194 H N -2.091 116.909 119.070 -0.118 0.000 2.501 194 H HA 0.088 4.644 4.556 -0.001 0.000 0.281 194 H C 0.896 175.938 175.328 -0.477 0.000 0.988 194 H CA 0.591 56.430 56.048 -0.347 0.000 1.232 194 H CB -0.061 29.357 29.762 -0.574 0.000 1.455 194 H HN 0.192 nan 8.280 nan 0.000 0.501 195 Y N 0.476 120.862 120.300 0.143 0.000 2.524 195 Y HA 0.511 5.061 4.550 -0.001 0.000 0.270 195 Y C 1.389 177.327 175.900 0.063 0.000 1.094 195 Y CA 0.105 58.259 58.100 0.088 0.000 1.276 195 Y CB 0.399 38.902 38.460 0.072 0.000 1.130 195 Y HN 0.029 nan 8.280 nan 0.000 0.536 196 A N 1.425 124.355 122.820 0.183 0.000 2.477 196 A HA 0.164 4.484 4.320 -0.001 0.000 0.246 196 A C 0.047 177.683 177.584 0.087 0.000 1.078 196 A CA 0.284 52.395 52.037 0.123 0.000 0.770 196 A CB -0.188 18.868 19.000 0.093 0.000 1.011 196 A HN 0.470 nan 8.150 nan 0.000 0.494 197 D N 0.718 121.165 120.400 0.079 0.000 2.535 197 D HA 0.163 4.803 4.640 -0.001 0.000 0.229 197 D C 0.298 176.629 176.300 0.052 0.000 1.238 197 D CA -0.219 53.816 54.000 0.058 0.000 0.824 197 D CB -0.021 40.812 40.800 0.056 0.000 1.045 197 D HN 0.686 nan 8.370 nan 0.000 0.500 198 R N -1.275 119.258 120.500 0.055 0.000 2.734 198 R HA 0.603 4.943 4.340 -0.001 0.000 0.271 198 R C -3.325 173.000 176.300 0.043 0.000 1.021 198 R CA -1.726 54.402 56.100 0.047 0.000 0.893 198 R CB 0.476 30.812 30.300 0.059 0.000 1.244 198 R HN -0.293 nan 8.270 nan 0.000 0.464 199 P HA 0.128 nan 4.420 nan 0.000 0.271 199 P C -0.604 176.719 177.300 0.039 0.000 1.218 199 P CA -0.343 62.773 63.100 0.027 0.000 0.780 199 P CB 0.897 32.602 31.700 0.010 0.000 0.901 200 V N 3.549 123.488 119.914 0.040 0.000 3.074 200 V HA 0.515 4.635 4.120 -0.001 0.000 0.314 200 V C 0.196 176.318 176.094 0.046 0.000 1.117 200 V CA -0.760 61.567 62.300 0.043 0.000 1.014 200 V CB 2.201 34.049 31.823 0.042 0.000 1.057 200 V HN 0.365 nan 8.190 nan 0.000 0.438 201 I N 2.295 122.893 120.570 0.048 0.000 2.478 201 I HA 0.564 4.733 4.170 -0.001 0.000 0.287 201 I C -0.423 175.717 176.117 0.039 0.000 1.042 201 I CA -0.173 61.166 61.300 0.066 0.000 1.067 201 I CB 2.313 40.381 38.000 0.112 0.000 1.233 201 I HN 0.825 nan 8.210 nan 0.000 0.431 202 T N 4.755 119.331 114.554 0.037 0.000 2.906 202 T HA 0.882 5.232 4.350 -0.001 0.000 0.295 202 T C -0.648 174.054 174.700 0.004 0.000 1.075 202 T CA -0.788 61.311 62.100 -0.001 0.000 1.005 202 T CB 2.381 71.243 68.868 -0.009 0.000 1.136 202 T HN 0.565 nan 8.240 nan 0.000 0.498 203 M N 0.110 119.687 119.600 -0.039 0.000 2.490 203 M HA 0.584 5.064 4.480 -0.001 0.000 0.286 203 M C -1.642 174.609 176.300 -0.081 0.000 1.185 203 M CA -0.697 54.581 55.300 -0.037 0.000 0.912 203 M CB 1.452 34.038 32.600 -0.022 0.000 1.744 203 M HN 0.693 nan 8.290 nan 0.000 0.494 204 S N 2.633 118.292 115.700 -0.068 0.000 2.437 204 S HA 0.761 5.231 4.470 -0.001 0.000 0.305 204 S C -0.166 174.375 174.600 -0.099 0.000 1.109 204 S CA -0.687 57.459 58.200 -0.091 0.000 1.099 204 S CB 0.699 63.858 63.200 -0.068 0.000 1.004 204 S HN 0.742 nan 8.310 nan 0.000 0.475 205 M N 3.662 123.174 119.600 -0.148 0.000 2.012 205 M HA 0.607 5.087 4.480 -0.001 0.000 0.248 205 M C 0.902 177.146 176.300 -0.093 0.000 1.238 205 M CA -0.032 55.180 55.300 -0.147 0.000 0.980 205 M CB 0.050 32.490 32.600 -0.266 0.000 1.346 205 M HN 0.964 nan 8.290 nan 0.000 0.511 206 A N 0.301 123.080 122.820 -0.069 0.000 6.507 206 A HA -0.256 4.064 4.320 -0.001 0.000 0.242 206 A C 0.966 178.539 177.584 -0.018 0.000 2.201 206 A CA 1.277 53.294 52.037 -0.032 0.000 0.699 206 A CB -1.233 17.750 19.000 -0.029 0.000 0.971 206 A HN 1.057 nan 8.150 nan 0.000 0.369 207 K N 0.048 120.444 120.400 -0.006 0.000 2.057 207 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 207 K C 1.424 178.022 176.600 -0.003 0.000 1.050 207 K CA 2.148 58.434 56.287 -0.001 0.000 0.935 207 K CB -0.341 32.161 32.500 0.005 0.000 0.715 207 K HN 0.739 nan 8.250 nan 0.000 0.439 208 E N 0.204 120.400 120.200 -0.007 0.000 2.268 208 E HA -0.080 4.269 4.350 -0.001 0.000 0.195 208 E C 1.916 178.508 176.600 -0.014 0.000 0.995 208 E CA 0.913 57.308 56.400 -0.008 0.000 0.836 208 E CB -0.084 29.611 29.700 -0.007 0.000 0.763 208 E HN 0.615 nan 8.360 nan 0.000 0.491 209 G N 0.999 109.786 108.800 -0.022 0.000 2.880 209 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.209 209 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.209 209 G C 1.563 176.456 174.900 -0.011 0.000 1.157 209 G CA -0.217 44.867 45.100 -0.027 0.000 0.779 209 G HN 0.087 nan 8.290 nan 0.000 0.539 210 V N 1.048 120.961 119.914 -0.003 0.000 2.511 210 V HA -0.259 3.860 4.120 -0.001 0.000 0.257 210 V C 2.572 178.679 176.094 0.022 0.000 1.088 210 V CA 1.782 64.088 62.300 0.010 0.000 1.098 210 V CB -0.334 31.496 31.823 0.012 0.000 0.674 210 V HN 0.464 nan 8.190 nan 0.000 0.470 211 I N 0.860 121.444 120.570 0.024 0.000 2.546 211 I HA -0.153 4.017 4.170 -0.001 0.000 0.255 211 I C 2.575 178.730 176.117 0.064 0.000 1.163 211 I CA 1.809 63.136 61.300 0.044 0.000 1.457 211 I CB -0.320 37.708 38.000 0.047 0.000 1.092 211 I HN 0.435 nan 8.210 nan 0.000 0.434 212 S N 0.435 116.163 115.700 0.046 0.000 2.474 212 S HA -0.124 4.345 4.470 -0.001 0.000 0.235 212 S C 1.998 176.634 174.600 0.060 0.000 0.997 212 S CA 0.633 58.867 58.200 0.056 0.000 0.949 212 S CB -0.603 62.606 63.200 0.015 0.000 0.766 212 S HN 0.559 nan 8.310 nan 0.000 0.517 213 R N 0.337 120.868 120.500 0.051 0.000 2.276 213 R HA 0.353 4.692 4.340 -0.001 0.000 0.196 213 R C 1.551 177.883 176.300 0.053 0.000 0.961 213 R CA 0.521 56.657 56.100 0.059 0.000 1.024 213 R CB -0.247 30.089 30.300 0.060 0.000 0.940 213 R HN 0.428 nan 8.270 nan 0.000 0.480 214 L N -0.604 120.649 121.223 0.050 0.000 2.515 214 L HA 0.290 4.630 4.340 -0.001 0.000 0.223 214 L C 1.540 178.430 176.870 0.034 0.000 1.079 214 L CA 0.098 54.961 54.840 0.039 0.000 0.857 214 L CB 0.304 42.384 42.059 0.035 0.000 1.050 214 L HN 0.024 nan 8.230 nan 0.000 0.476 215 A N 0.015 122.867 122.820 0.055 0.000 2.610 215 A HA 0.426 4.745 4.320 -0.001 0.000 0.286 215 A C 1.783 179.369 177.584 0.003 0.000 1.306 215 A CA 0.361 52.412 52.037 0.024 0.000 0.942 215 A CB -0.439 18.648 19.000 0.145 0.000 1.112 215 A HN 0.288 nan 8.150 nan 0.000 0.527 216 G N -0.084 108.730 108.800 0.025 0.000 2.443 216 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.219 216 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.219 216 G C 1.194 176.083 174.900 -0.018 0.000 1.131 216 G CA 0.986 46.105 45.100 0.031 0.000 0.775 216 G HN 0.646 nan 8.290 nan 0.000 0.547 217 E N -0.160 120.013 120.200 -0.045 0.000 2.265 217 E HA -0.074 4.276 4.350 -0.001 0.000 0.196 217 E C 2.263 178.786 176.600 -0.128 0.000 0.996 217 E CA 0.858 57.225 56.400 -0.055 0.000 0.832 217 E CB 0.097 29.788 29.700 -0.016 0.000 0.756 217 E HN 0.350 nan 8.360 nan 0.000 0.491 218 V N -0.651 119.096 119.914 -0.278 0.000 2.581 218 V HA -0.025 4.095 4.120 -0.001 0.000 0.240 218 V C 1.345 177.095 176.094 -0.574 0.000 1.054 218 V CA 0.953 62.938 62.300 -0.525 0.000 1.076 218 V CB -0.248 31.000 31.823 -0.958 0.000 0.748 218 V HN 0.238 nan 8.190 nan 0.000 0.474 219 F N 0.809 120.758 119.950 -0.002 0.000 2.693 219 F HA 0.543 5.070 4.527 -0.001 0.000 0.303 219 F C 1.696 177.490 175.800 -0.009 0.000 1.097 219 F CA 0.635 58.629 58.000 -0.010 0.000 1.330 219 F CB 0.541 39.531 39.000 -0.017 0.000 1.067 219 F HN 0.291 nan 8.300 nan 0.000 0.565 220 G N 0.458 109.313 108.800 0.091 0.000 2.148 220 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.203 220 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.203 220 G C 0.050 174.985 174.900 0.058 0.000 0.993 220 G CA 0.015 45.156 45.100 0.067 0.000 0.661 220 G HN 0.319 nan 8.290 nan 0.000 0.518 221 S N 0.073 115.810 115.700 0.061 0.000 2.438 221 S HA 0.713 5.182 4.470 -0.001 0.000 0.293 221 S C 1.394 176.015 174.600 0.034 0.000 1.141 221 S CA 0.736 58.967 58.200 0.053 0.000 1.080 221 S CB 1.284 64.523 63.200 0.065 0.000 0.978 221 S HN 1.501 nan 8.310 nan 0.000 0.479 222 A N 3.980 126.818 122.820 0.030 0.000 2.169 222 A HA 0.645 4.965 4.320 -0.001 0.000 0.212 222 A C 0.941 178.526 177.584 0.001 0.000 1.153 222 A CA 0.694 52.737 52.037 0.010 0.000 0.756 222 A CB -0.310 18.696 19.000 0.009 0.000 0.813 222 A HN 1.214 nan 8.150 nan 0.000 0.471 223 A N -2.177 120.654 122.820 0.017 0.000 2.583 223 A HA 0.769 5.089 4.320 -0.001 0.000 0.289 223 A C -0.400 177.198 177.584 0.025 0.000 1.151 223 A CA 0.151 52.182 52.037 -0.009 0.000 0.695 223 A CB 0.939 19.921 19.000 -0.030 0.000 1.290 223 A HN 0.639 nan 8.150 nan 0.000 0.419 224 T N -0.755 113.791 114.554 -0.014 0.000 2.885 224 T HA 0.603 4.952 4.350 -0.001 0.000 0.322 224 T C -1.903 172.813 174.700 0.027 0.000 1.387 224 T CA -0.321 61.829 62.100 0.084 0.000 1.041 224 T CB 0.483 69.392 68.868 0.069 0.000 1.287 224 T HN 0.544 nan 8.240 nan 0.000 0.491 225 F N 1.833 121.788 119.950 0.008 0.000 2.404 225 F HA 0.730 5.256 4.527 -0.001 0.000 0.339 225 F C 1.145 176.943 175.800 -0.004 0.000 1.105 225 F CA 0.068 58.070 58.000 0.003 0.000 1.087 225 F CB 1.945 40.949 39.000 0.007 0.000 1.143 225 F HN 0.785 nan 8.300 nan 0.000 0.491 226 G N 0.546 109.402 108.800 0.095 0.000 2.569 226 G HA2 0.706 4.666 3.960 -0.001 0.000 0.300 226 G HA3 0.706 4.666 3.960 -0.001 0.000 0.300 226 G C -1.890 173.027 174.900 0.029 0.000 1.269 226 G CA -1.013 44.117 45.100 0.050 0.000 0.959 226 G HN 0.828 nan 8.290 nan 0.000 0.478 227 A N 0.322 123.147 122.820 0.009 0.000 2.288 227 A HA 0.635 4.954 4.320 -0.001 0.000 0.320 227 A C 0.789 178.331 177.584 -0.070 0.000 1.217 227 A CA -0.522 51.508 52.037 -0.011 0.000 0.840 227 A CB 1.574 20.581 19.000 0.012 0.000 1.179 227 A HN 0.716 nan 8.150 nan 0.000 0.504 228 V N 2.646 122.470 119.914 -0.149 0.000 2.273 228 V HA -0.134 3.985 4.120 -0.001 0.000 0.242 228 V C 2.028 178.041 176.094 -0.136 0.000 1.035 228 V CA 2.649 64.794 62.300 -0.257 0.000 1.013 228 V CB -0.555 30.843 31.823 -0.709 0.000 0.652 228 V HN 1.039 nan 8.190 nan 0.000 0.452 229 K N 0.470 120.827 120.400 -0.073 0.000 2.418 229 K HA 0.252 4.572 4.320 -0.001 0.000 0.208 229 K C 0.644 177.252 176.600 0.013 0.000 1.261 229 K CA -0.171 56.110 56.287 -0.010 0.000 0.874 229 K CB -0.017 32.502 32.500 0.031 0.000 1.451 229 K HN 0.520 nan 8.250 nan 0.000 0.466 230 Q N 1.251 121.070 119.800 0.033 0.000 2.345 230 Q HA 0.730 5.069 4.340 -0.001 0.000 0.268 230 Q C -0.944 175.076 176.000 0.032 0.000 1.054 230 Q CA -1.256 54.567 55.803 0.033 0.000 0.835 230 Q CB 2.011 30.772 28.738 0.038 0.000 1.339 230 Q HN 0.185 nan 8.270 nan 0.000 0.447 231 A N 1.361 124.200 122.820 0.032 0.000 2.386 231 A HA 0.308 4.628 4.320 -0.001 0.000 0.248 231 A C 0.750 178.356 177.584 0.037 0.000 1.082 231 A CA 0.010 52.070 52.037 0.038 0.000 0.789 231 A CB 0.403 19.425 19.000 0.036 0.000 1.025 231 A HN 0.960 nan 8.150 nan 0.000 0.490 232 S N 0.115 115.840 115.700 0.040 0.000 2.524 232 S HA 0.564 5.034 4.470 -0.001 0.000 0.215 232 S C 0.383 174.998 174.600 0.025 0.000 0.986 232 S CA 0.524 58.738 58.200 0.022 0.000 0.911 232 S CB -0.229 62.983 63.200 0.019 0.000 0.805 232 S HN 2.095 nan 8.310 nan 0.000 0.501 233 A N 0.995 123.832 122.820 0.028 0.000 2.597 233 A HA 0.714 5.033 4.320 -0.001 0.000 0.292 233 A C -3.346 174.255 177.584 0.029 0.000 1.057 233 A CA -1.463 50.602 52.037 0.046 0.000 0.674 233 A CB 0.019 19.027 19.000 0.013 0.000 1.278 233 A HN 0.147 nan 8.150 nan 0.000 0.416 234 P HA 0.368 nan 4.420 nan 0.000 0.265 234 P C 1.061 178.354 177.300 -0.012 0.000 1.193 234 P CA 2.132 65.241 63.100 0.016 0.000 0.765 234 P CB 0.679 32.388 31.700 0.015 0.000 0.823 235 G N 1.608 110.409 108.800 0.001 0.000 2.213 235 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.236 235 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.236 235 G C -0.013 174.896 174.900 0.014 0.000 0.991 235 G CA -0.378 44.722 45.100 -0.000 0.000 0.629 235 G HN 0.592 nan 8.290 nan 0.000 0.517 236 Q N 0.741 120.556 119.800 0.024 0.000 2.327 236 Q HA 0.633 4.973 4.340 -0.001 0.000 0.254 236 Q C 0.842 176.862 176.000 0.033 0.000 0.952 236 Q CA 0.250 56.080 55.803 0.045 0.000 0.884 236 Q CB 1.521 30.302 28.738 0.071 0.000 1.224 236 Q HN 0.822 nan 8.270 nan 0.000 0.422 237 I N -1.963 118.627 120.570 0.033 0.000 2.982 237 I HA 0.750 4.920 4.170 -0.001 0.000 0.312 237 I C -0.272 175.855 176.117 0.017 0.000 1.041 237 I CA -1.557 59.757 61.300 0.022 0.000 1.053 237 I CB 1.360 39.372 38.000 0.020 0.000 1.248 237 I HN 0.625 nan 8.210 nan 0.000 0.471 238 A N 2.933 125.757 122.820 0.008 0.000 2.598 238 A HA 0.066 4.386 4.320 -0.001 0.000 0.239 238 A C 1.192 178.775 177.584 -0.001 0.000 1.032 238 A CA 0.332 52.368 52.037 -0.002 0.000 0.760 238 A CB 0.200 19.198 19.000 -0.002 0.000 0.946 238 A HN 0.838 nan 8.150 nan 0.000 0.512 239 V N 3.325 123.232 119.914 -0.010 0.000 2.324 239 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 239 V C 2.133 178.230 176.094 0.005 0.000 1.060 239 V CA 2.710 65.009 62.300 -0.001 0.000 1.042 239 V CB -0.664 31.156 31.823 -0.004 0.000 0.650 239 V HN 0.953 nan 8.190 nan 0.000 0.450 240 N N -0.139 118.561 118.700 -0.001 0.000 2.188 240 N HA -0.135 4.604 4.740 -0.001 0.000 0.184 240 N C 1.500 177.010 175.510 0.002 0.000 1.018 240 N CA 1.643 54.693 53.050 -0.000 0.000 0.858 240 N CB -0.407 38.078 38.487 -0.004 0.000 0.989 240 N HN 0.523 nan 8.380 nan 0.000 0.426 241 D N 1.220 121.621 120.400 0.003 0.000 2.117 241 D HA -0.104 4.536 4.640 -0.001 0.000 0.197 241 D C 2.084 178.389 176.300 0.008 0.000 0.987 241 D CA 0.293 54.297 54.000 0.005 0.000 0.829 241 D CB -0.339 40.465 40.800 0.007 0.000 0.961 241 D HN 0.098 nan 8.370 nan 0.000 0.460 242 L N 1.356 122.585 121.223 0.010 0.000 1.990 242 L HA -0.182 4.157 4.340 -0.001 0.000 0.213 242 L C 2.287 179.161 176.870 0.007 0.000 1.072 242 L CA 1.841 56.688 54.840 0.012 0.000 0.755 242 L CB -0.541 41.526 42.059 0.015 0.000 0.889 242 L HN -0.113 nan 8.230 nan 0.000 0.432 243 R N -1.056 119.446 120.500 0.004 0.000 2.096 243 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 243 R C 2.125 178.425 176.300 -0.000 0.000 1.127 243 R CA 1.628 57.726 56.100 -0.003 0.000 0.968 243 R CB -0.193 30.104 30.300 -0.005 0.000 0.861 243 R HN 0.552 nan 8.270 nan 0.000 0.440 244 S N 0.000 115.702 115.700 0.003 0.000 2.368 244 S HA -0.087 4.382 4.470 -0.001 0.000 0.224 244 S C 1.994 176.600 174.600 0.010 0.000 1.029 244 S CA 1.252 59.455 58.200 0.006 0.000 0.988 244 S CB -0.180 63.024 63.200 0.005 0.000 0.838 244 S HN 0.142 nan 8.310 nan 0.000 0.462 245 V N 2.582 122.502 119.914 0.010 0.000 2.343 245 V HA -0.145 3.974 4.120 -0.001 0.000 0.247 245 V C 2.259 178.362 176.094 0.015 0.000 1.051 245 V CA 1.448 63.756 62.300 0.013 0.000 1.036 245 V CB -0.902 30.929 31.823 0.014 0.000 0.654 245 V HN 0.416 nan 8.190 nan 0.000 0.451 246 L N -1.136 120.093 121.223 0.011 0.000 2.079 246 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 246 L C 2.558 179.449 176.870 0.034 0.000 1.081 246 L CA 1.792 56.638 54.840 0.010 0.000 0.752 246 L CB -0.484 41.566 42.059 -0.015 0.000 0.896 246 L HN 0.330 nan 8.230 nan 0.000 0.433 247 M N -0.703 118.914 119.600 0.028 0.000 2.159 247 M HA -0.215 4.264 4.480 -0.001 0.000 0.263 247 M C 2.264 178.604 176.300 0.066 0.000 1.063 247 M CA 1.782 57.117 55.300 0.059 0.000 1.110 247 M CB -0.295 32.326 32.600 0.034 0.000 1.374 247 M HN 0.174 nan 8.290 nan 0.000 0.411 248 I N -0.169 120.423 120.570 0.036 0.000 2.286 248 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 248 I C 2.105 178.235 176.117 0.021 0.000 1.115 248 I CA 0.842 62.155 61.300 0.021 0.000 1.392 248 I CB -0.206 37.801 38.000 0.012 0.000 1.065 248 I HN 0.217 nan 8.210 nan 0.000 0.418 249 L N -0.210 121.031 121.223 0.031 0.000 2.093 249 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 249 L C 2.506 179.397 176.870 0.035 0.000 1.085 249 L CA 1.863 56.715 54.840 0.019 0.000 0.755 249 L CB -1.346 40.720 42.059 0.012 0.000 0.904 249 L HN 0.352 nan 8.230 nan 0.000 0.435 250 H N -0.681 118.368 119.070 -0.034 0.000 2.357 250 H HA -0.050 4.506 4.556 -0.001 0.000 0.301 250 H C 1.008 176.318 175.328 -0.029 0.000 1.082 250 H CA 1.242 57.269 56.048 -0.034 0.000 1.342 250 H CB 0.567 30.312 29.762 -0.028 0.000 1.389 250 H HN 0.315 nan 8.280 nan 0.000 0.511 251 N N 0.708 119.375 118.700 -0.055 0.000 2.280 251 N HA 0.096 4.835 4.740 -0.001 0.000 0.192 251 N C 0.326 175.787 175.510 -0.082 0.000 1.109 251 N CA 0.328 53.318 53.050 -0.101 0.000 0.855 251 N CB 0.487 38.966 38.487 -0.013 0.000 0.974 251 N HN 0.269 nan 8.380 nan 0.000 0.482 252 A N 0.000 122.779 122.820 -0.069 0.000 2.254 252 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 252 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 252 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486