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 2po1_1_B DATA FIRST_RESID 8 DATA SEQUENCE AGIMRDHIIN LLKEGKRIDD RGFEDYRPIE IEVGVIEKAE GSALVKLGST DATA SEQUENCE QVLVGIKTSL GEPFPDTPNM GVMTTNVELV PLASPTFEPG PPDERAIELA DATA SEQUENCE RVIDRGIRES KALNLEKMVI VPGKIVRVVF IDVHVLDHDG NLMDAIGIAA DATA SEQUENCE IAALLNARVP KVRYNEETGE VETLDETEPL PVEKIPVPVT FAKIGNILVV DATA SEQUENCE DPSLDEELVM DGKITITTDE TGHISAVQKS EGGAFKLEEV MYAVETAFKK DATA SEQUENCE AEEIRKLILE AVEKAKQ 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.582 177.584 -0.004 0.000 1.274 8 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 8 A CB 0.000 18.992 19.000 -0.012 0.000 0.831 9 G N 0.761 109.561 108.800 0.000 0.000 2.363 9 G HA2 -0.271 3.689 3.960 0.000 0.000 0.238 9 G HA3 -0.271 3.689 3.960 0.000 0.000 0.238 9 G C 1.081 175.986 174.900 0.008 0.000 1.062 9 G CA 0.554 45.655 45.100 0.002 0.000 0.629 9 G HN 1.107 nan 8.290 nan 0.000 0.514 10 I N 0.317 120.891 120.570 0.006 0.000 2.335 10 I HA -0.039 4.131 4.170 0.000 0.000 0.251 10 I C 2.628 178.766 176.117 0.035 0.000 1.129 10 I CA 1.970 63.277 61.300 0.011 0.000 1.402 10 I CB -1.098 36.900 38.000 -0.004 0.000 1.069 10 I HN 0.332 nan 8.210 nan 0.000 0.424 11 M N 0.555 120.175 119.600 0.034 0.000 2.193 11 M HA -0.059 4.421 4.480 0.000 0.000 0.265 11 M C 2.368 178.702 176.300 0.057 0.000 1.071 11 M CA 1.366 56.702 55.300 0.058 0.000 1.140 11 M CB -0.670 31.949 32.600 0.031 0.000 1.369 11 M HN 0.090 nan 8.290 nan 0.000 0.423 12 R N 0.215 120.731 120.500 0.027 0.000 2.096 12 R HA -0.191 4.149 4.340 0.000 0.000 0.240 12 R C 1.583 177.894 176.300 0.018 0.000 1.139 12 R CA 2.243 58.350 56.100 0.011 0.000 0.952 12 R CB -0.421 29.877 30.300 -0.002 0.000 0.854 12 R HN 0.333 nan 8.270 nan 0.000 0.436 13 D N -1.035 119.388 120.400 0.037 0.000 2.144 13 D HA -0.162 4.478 4.640 0.000 0.000 0.200 13 D C 1.716 178.062 176.300 0.076 0.000 0.978 13 D CA 1.277 55.302 54.000 0.042 0.000 0.833 13 D CB -0.275 40.550 40.800 0.042 0.000 0.961 13 D HN 0.401 nan 8.370 nan 0.000 0.470 14 H N 0.922 119.989 119.070 -0.006 0.000 2.326 14 H HA 0.034 4.590 4.556 0.000 0.000 0.301 14 H C 2.192 177.521 175.328 0.002 0.000 1.081 14 H CA 1.136 57.184 56.048 -0.001 0.000 1.334 14 H CB -0.401 29.360 29.762 -0.002 0.000 1.385 14 H HN 0.039 nan 8.280 nan 0.000 0.504 15 I N -0.141 120.376 120.570 -0.088 0.000 2.163 15 I HA -0.279 3.891 4.170 0.000 0.000 0.243 15 I C 2.399 178.448 176.117 -0.113 0.000 1.085 15 I CA 1.518 62.736 61.300 -0.136 0.000 1.347 15 I CB -0.337 37.629 38.000 -0.058 0.000 1.044 15 I HN 0.270 nan 8.210 nan 0.000 0.408 16 I N 0.874 121.404 120.570 -0.067 0.000 2.208 16 I HA -0.320 3.850 4.170 0.000 0.000 0.245 16 I C 2.181 178.267 176.117 -0.051 0.000 1.097 16 I CA 1.528 62.792 61.300 -0.059 0.000 1.363 16 I CB -0.388 37.588 38.000 -0.040 0.000 1.051 16 I HN 0.321 nan 8.210 nan 0.000 0.413 17 N N 0.598 119.270 118.700 -0.048 0.000 2.142 17 N HA -0.097 4.643 4.740 0.000 0.000 0.186 17 N C 1.890 177.373 175.510 -0.045 0.000 1.023 17 N CA 1.045 54.078 53.050 -0.027 0.000 0.852 17 N CB -0.422 38.069 38.487 0.008 0.000 0.998 17 N HN 0.261 nan 8.380 nan 0.000 0.424 18 L N 0.550 121.695 121.223 -0.129 0.000 2.042 18 L HA -0.155 4.185 4.340 0.000 0.000 0.210 18 L C 2.142 179.015 176.870 0.006 0.000 1.076 18 L CA 0.954 55.728 54.840 -0.110 0.000 0.749 18 L CB -0.375 41.542 42.059 -0.236 0.000 0.893 18 L HN 0.222 nan 8.230 nan 0.000 0.432 19 L N -0.574 120.650 121.223 0.003 0.000 2.042 19 L HA -0.262 4.078 4.340 0.000 0.000 0.210 19 L C 2.556 179.519 176.870 0.156 0.000 1.076 19 L CA 1.225 56.113 54.840 0.081 0.000 0.749 19 L CB -0.388 41.622 42.059 -0.081 0.000 0.893 19 L HN 0.200 nan 8.230 nan 0.000 0.432 20 K N 0.386 120.823 120.400 0.062 0.000 2.211 20 K HA -0.167 4.153 4.320 0.000 0.000 0.204 20 K C 1.446 178.089 176.600 0.072 0.000 1.047 20 K CA 1.125 57.449 56.287 0.061 0.000 0.935 20 K CB -0.180 32.334 32.500 0.022 0.000 0.728 20 K HN 0.418 nan 8.250 nan 0.000 0.452 21 E N -1.037 119.203 120.200 0.067 0.000 2.465 21 E HA 0.188 4.538 4.350 0.000 0.000 0.195 21 E C 0.364 176.981 176.600 0.029 0.000 1.028 21 E CA 0.253 56.676 56.400 0.038 0.000 0.899 21 E CB 0.485 30.197 29.700 0.019 0.000 1.032 21 E HN 0.324 nan 8.360 nan 0.000 0.468 22 G N 2.047 110.908 108.800 0.101 0.000 2.147 22 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 22 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 22 G C -0.027 174.812 174.900 -0.101 0.000 1.005 22 G CA 0.272 45.325 45.100 -0.079 0.000 0.713 22 G HN 0.175 nan 8.290 nan 0.000 0.515 23 K N -0.608 119.878 120.400 0.143 0.000 2.328 23 K HA 0.745 5.065 4.320 0.000 0.000 0.246 23 K C 0.316 177.020 176.600 0.173 0.000 0.955 23 K CA -0.931 55.417 56.287 0.102 0.000 0.817 23 K CB 1.780 34.297 32.500 0.028 0.000 1.208 23 K HN 0.202 nan 8.250 nan 0.000 0.432 24 R N 0.924 121.497 120.500 0.122 0.000 2.873 24 R HA 0.342 4.682 4.340 0.000 0.000 0.264 24 R C 1.416 177.731 176.300 0.024 0.000 1.026 24 R CA -0.612 55.536 56.100 0.080 0.000 1.002 24 R CB 0.956 31.323 30.300 0.112 0.000 1.174 24 R HN 0.655 nan 8.270 nan 0.000 0.488 25 I N -1.382 119.189 120.570 0.002 0.000 2.454 25 I HA -0.173 3.997 4.170 0.000 0.000 0.254 25 I C 0.731 176.871 176.117 0.038 0.000 1.156 25 I CA 1.389 62.699 61.300 0.018 0.000 1.433 25 I CB -0.317 37.706 38.000 0.038 0.000 1.082 25 I HN 0.540 nan 8.210 nan 0.000 0.432 26 D N -0.751 119.668 120.400 0.032 0.000 2.424 26 D HA 0.002 4.643 4.640 0.000 0.000 0.220 26 D C 0.317 176.635 176.300 0.031 0.000 1.150 26 D CA -0.148 53.870 54.000 0.031 0.000 0.831 26 D CB -0.381 40.434 40.800 0.025 0.000 0.981 26 D HN 0.327 nan 8.370 nan 0.000 0.500 27 D N -0.196 120.224 120.400 0.033 0.000 3.028 27 D HA -0.174 4.466 4.640 0.000 0.000 0.207 27 D C 0.119 176.437 176.300 0.030 0.000 1.100 27 D CA 0.462 54.479 54.000 0.028 0.000 0.995 27 D CB -0.964 39.849 40.800 0.022 0.000 1.108 27 D HN 0.429 nan 8.370 nan 0.000 0.421 28 R N 0.566 121.091 120.500 0.043 0.000 2.641 28 R HA 0.420 4.760 4.340 0.000 0.000 0.269 28 R C 1.226 177.566 176.300 0.067 0.000 1.074 28 R CA 0.561 56.692 56.100 0.051 0.000 1.133 28 R CB 0.504 30.836 30.300 0.053 0.000 1.029 28 R HN 0.060 nan 8.270 nan 0.000 0.488 29 G N 0.691 109.525 108.800 0.057 0.000 2.599 29 G HA2 0.067 4.027 3.960 0.000 0.000 0.264 29 G HA3 0.067 4.027 3.960 0.000 0.000 0.264 29 G C 0.615 175.639 174.900 0.206 0.000 1.200 29 G CA -0.595 44.528 45.100 0.038 0.000 0.896 29 G HN 0.653 nan 8.290 nan 0.000 0.536 30 F N -1.021 118.963 119.950 0.056 0.000 2.333 30 F HA -0.038 4.489 4.527 0.000 0.000 0.300 30 F C 2.304 178.173 175.800 0.115 0.000 1.083 30 F CA 0.806 58.855 58.000 0.081 0.000 1.395 30 F CB 0.362 39.422 39.000 0.100 0.000 1.056 30 F HN 0.428 nan 8.300 nan 0.000 0.529 31 E N -0.576 119.804 120.200 0.300 0.000 2.501 31 E HA 0.026 4.376 4.350 0.000 0.000 0.200 31 E C -0.656 176.037 176.600 0.155 0.000 1.016 31 E CA -0.240 56.304 56.400 0.240 0.000 0.921 31 E CB 0.269 30.132 29.700 0.272 0.000 1.034 31 E HN 0.177 nan 8.360 nan 0.000 0.468 32 D N 0.180 120.649 120.400 0.115 0.000 2.177 32 D HA 0.142 4.782 4.640 0.000 0.000 0.247 32 D C -0.434 175.887 176.300 0.034 0.000 1.063 32 D CA -0.214 53.851 54.000 0.109 0.000 0.867 32 D CB 0.723 41.576 40.800 0.089 0.000 1.168 32 D HN -0.043 nan 8.370 nan 0.000 0.445 33 Y N 0.963 121.265 120.300 0.003 0.000 2.314 33 Y HA 0.168 4.718 4.550 0.000 0.000 0.334 33 Y C 1.613 177.517 175.900 0.006 0.000 1.266 33 Y CA 0.060 58.154 58.100 -0.009 0.000 1.391 33 Y CB 0.737 39.185 38.460 -0.019 0.000 1.306 33 Y HN 0.056 nan 8.280 nan 0.000 0.558 34 R N 2.135 122.700 120.500 0.108 0.000 2.822 34 R HA 0.177 4.518 4.340 0.000 0.000 0.277 34 R C -2.370 173.999 176.300 0.115 0.000 1.102 34 R CA -1.511 54.639 56.100 0.083 0.000 1.207 34 R CB -0.488 29.845 30.300 0.054 0.000 1.139 34 R HN 0.373 nan 8.270 nan 0.000 0.557 35 P HA 0.006 nan 4.420 nan 0.000 0.265 35 P C -0.693 176.647 177.300 0.067 0.000 1.193 35 P CA 0.610 63.749 63.100 0.065 0.000 0.765 35 P CB 0.410 32.137 31.700 0.044 0.000 0.823 36 I N 2.566 123.167 120.570 0.051 0.000 2.441 36 I HA 0.291 4.461 4.170 0.000 0.000 0.295 36 I C 0.557 176.686 176.117 0.020 0.000 0.994 36 I CA -0.379 60.943 61.300 0.036 0.000 1.144 36 I CB 1.475 39.474 38.000 -0.001 0.000 1.314 36 I HN 0.208 nan 8.210 nan 0.000 0.445 37 E N 6.741 126.954 120.200 0.022 0.000 2.191 37 E HA 0.568 4.919 4.350 0.000 0.000 0.263 37 E C -1.214 175.393 176.600 0.012 0.000 0.881 37 E CA -0.545 55.865 56.400 0.016 0.000 0.757 37 E CB 2.533 32.246 29.700 0.021 0.000 1.147 37 E HN 0.420 nan 8.360 nan 0.000 0.414 38 I N 2.530 123.103 120.570 0.005 0.000 2.436 38 I HA 0.309 4.479 4.170 0.000 0.000 0.289 38 I C -0.402 175.718 176.117 0.005 0.000 1.010 38 I CA -0.438 60.864 61.300 0.003 0.000 1.098 38 I CB 1.795 39.791 38.000 -0.007 0.000 1.266 38 I HN 0.415 nan 8.210 nan 0.000 0.434 39 E N 5.602 125.807 120.200 0.009 0.000 2.260 39 E HA 0.527 4.877 4.350 0.000 0.000 0.266 39 E C -1.806 174.800 176.600 0.009 0.000 0.887 39 E CA -0.528 55.877 56.400 0.009 0.000 0.777 39 E CB 2.745 32.451 29.700 0.011 0.000 1.205 39 E HN 0.318 nan 8.360 nan 0.000 0.414 40 V N 3.040 122.958 119.914 0.006 0.000 2.630 40 V HA 0.588 4.708 4.120 0.000 0.000 0.305 40 V C 0.835 176.932 176.094 0.006 0.000 1.046 40 V CA 0.843 63.147 62.300 0.006 0.000 0.934 40 V CB 1.629 33.455 31.823 0.004 0.000 1.003 40 V HN 1.016 nan 8.190 nan 0.000 0.451 41 G N 3.269 112.073 108.800 0.006 0.000 2.147 41 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 41 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 41 G C 0.545 175.447 174.900 0.004 0.000 1.005 41 G CA 0.736 45.839 45.100 0.005 0.000 0.713 41 G HN 1.521 nan 8.290 nan 0.000 0.515 42 V N -2.415 117.502 119.914 0.005 0.000 2.719 42 V HA 0.332 4.452 4.120 0.000 0.000 0.252 42 V C 1.268 177.363 176.094 0.001 0.000 1.065 42 V CA 0.925 63.228 62.300 0.005 0.000 1.086 42 V CB -0.129 31.699 31.823 0.009 0.000 0.700 42 V HN 0.355 nan 8.190 nan 0.000 0.467 43 I N 3.414 123.983 120.570 -0.002 0.000 2.313 43 I HA 0.288 4.458 4.170 0.000 0.000 0.286 43 I C 1.528 177.640 176.117 -0.008 0.000 1.091 43 I CA -0.281 61.014 61.300 -0.009 0.000 1.216 43 I CB 0.693 38.682 38.000 -0.019 0.000 1.434 43 I HN 0.474 nan 8.210 nan 0.000 0.487 44 E N 5.805 126.001 120.200 -0.006 0.000 2.274 44 E HA -0.142 4.208 4.350 0.000 0.000 0.194 44 E C 1.054 177.651 176.600 -0.006 0.000 0.996 44 E CA 0.777 57.175 56.400 -0.004 0.000 0.840 44 E CB 0.155 29.853 29.700 -0.002 0.000 0.772 44 E HN 0.508 nan 8.360 nan 0.000 0.491 45 K N 1.024 121.418 120.400 -0.010 0.000 2.057 45 K HA 0.037 4.357 4.320 0.000 0.000 0.206 45 K C 1.327 177.921 176.600 -0.010 0.000 1.050 45 K CA 0.870 57.150 56.287 -0.012 0.000 0.935 45 K CB -0.119 32.370 32.500 -0.018 0.000 0.715 45 K HN 0.157 nan 8.250 nan 0.000 0.439 46 A N 1.351 124.164 122.820 -0.011 0.000 2.366 46 A HA -0.010 4.310 4.320 0.000 0.000 0.250 46 A C 0.776 178.362 177.584 0.004 0.000 1.099 46 A CA -0.008 52.026 52.037 -0.005 0.000 0.794 46 A CB 0.301 19.297 19.000 -0.006 0.000 1.056 46 A HN 0.124 nan 8.150 nan 0.000 0.499 47 E N -0.358 119.850 120.200 0.013 0.000 2.112 47 E HA 0.245 4.595 4.350 0.000 0.000 0.190 47 E C 0.910 177.518 176.600 0.014 0.000 0.979 47 E CA 1.362 57.771 56.400 0.016 0.000 0.814 47 E CB 0.096 29.812 29.700 0.026 0.000 0.762 47 E HN 0.820 nan 8.360 nan 0.000 0.460 48 G N -1.001 107.809 108.800 0.016 0.000 2.690 48 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 48 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 48 G C -1.117 173.791 174.900 0.013 0.000 1.403 48 G CA -0.223 44.885 45.100 0.013 0.000 0.864 48 G HN 0.119 nan 8.290 nan 0.000 0.480 49 S N -1.584 114.122 115.700 0.011 0.000 2.567 49 S HA 0.894 5.364 4.470 0.000 0.000 0.270 49 S C -0.886 173.721 174.600 0.012 0.000 1.152 49 S CA -0.226 57.981 58.200 0.011 0.000 0.835 49 S CB 1.582 64.785 63.200 0.006 0.000 1.115 49 S HN 2.423 nan 8.310 nan 0.000 0.459 50 A N 0.789 123.618 122.820 0.016 0.000 2.488 50 A HA 0.719 5.039 4.320 0.000 0.000 0.295 50 A C -1.639 175.959 177.584 0.022 0.000 1.045 50 A CA -0.589 51.457 52.037 0.015 0.000 0.703 50 A CB 1.410 20.418 19.000 0.013 0.000 1.271 50 A HN 1.384 nan 8.150 nan 0.000 0.400 51 L N 3.223 124.459 121.223 0.022 0.000 2.272 51 L HA 0.718 5.058 4.340 0.000 0.000 0.289 51 L C -0.972 175.914 176.870 0.027 0.000 1.032 51 L CA -0.173 54.685 54.840 0.029 0.000 0.810 51 L CB 1.358 43.434 42.059 0.028 0.000 1.205 51 L HN 0.456 nan 8.230 nan 0.000 0.422 52 V N 5.464 125.397 119.914 0.032 0.000 2.495 52 V HA 0.515 4.635 4.120 0.000 0.000 0.298 52 V C -0.328 175.791 176.094 0.042 0.000 1.031 52 V CA -0.812 61.507 62.300 0.031 0.000 0.871 52 V CB 1.785 33.624 31.823 0.026 0.000 0.988 52 V HN 0.664 nan 8.190 nan 0.000 0.432 53 K N 4.818 125.243 120.400 0.041 0.000 2.413 53 K HA 0.587 4.907 4.320 0.000 0.000 0.257 53 K C -1.587 175.049 176.600 0.059 0.000 0.946 53 K CA -0.823 55.493 56.287 0.049 0.000 0.823 53 K CB 2.103 34.628 32.500 0.042 0.000 1.109 53 K HN 0.301 nan 8.250 nan 0.000 0.427 54 L N 3.199 124.468 121.223 0.075 0.000 2.297 54 L HA 0.275 4.615 4.340 0.000 0.000 0.277 54 L C 0.997 177.912 176.870 0.076 0.000 1.040 54 L CA 0.790 55.690 54.840 0.100 0.000 0.867 54 L CB 0.401 42.537 42.059 0.127 0.000 1.244 54 L HN 1.006 nan 8.230 nan 0.000 0.433 55 G N 3.011 111.850 108.800 0.066 0.000 2.629 55 G HA2 -0.377 3.583 3.960 0.000 0.000 0.313 55 G HA3 -0.377 3.583 3.960 0.000 0.000 0.313 55 G C 1.014 175.940 174.900 0.042 0.000 1.217 55 G CA 0.545 45.673 45.100 0.047 0.000 0.994 55 G HN 0.459 nan 8.290 nan 0.000 0.549 56 S N 0.663 116.384 115.700 0.036 0.000 2.535 56 S HA 0.296 4.766 4.470 0.000 0.000 0.214 56 S C 1.033 175.661 174.600 0.046 0.000 0.980 56 S CA 1.013 59.232 58.200 0.032 0.000 0.907 56 S CB 0.195 63.404 63.200 0.016 0.000 0.790 56 S HN 0.764 nan 8.310 nan 0.000 0.510 57 T N 3.657 118.249 114.554 0.064 0.000 2.853 57 T HA 0.175 4.525 4.350 0.000 0.000 0.298 57 T C -0.180 174.569 174.700 0.082 0.000 0.978 57 T CA 0.448 62.605 62.100 0.094 0.000 1.152 57 T CB 0.347 69.284 68.868 0.116 0.000 0.914 57 T HN 0.285 nan 8.240 nan 0.000 0.539 58 Q N 1.890 121.742 119.800 0.087 0.000 2.323 58 Q HA 0.648 4.988 4.340 0.000 0.000 0.271 58 Q C -1.010 175.038 176.000 0.080 0.000 1.048 58 Q CA -0.960 54.887 55.803 0.073 0.000 0.792 58 Q CB 2.751 31.529 28.738 0.066 0.000 1.280 58 Q HN 0.559 nan 8.270 nan 0.000 0.441 59 V N 1.124 121.080 119.914 0.069 0.000 2.760 59 V HA 0.646 4.766 4.120 0.000 0.000 0.309 59 V C -1.563 174.572 176.094 0.068 0.000 1.077 59 V CA -0.796 61.547 62.300 0.071 0.000 0.910 59 V CB 1.966 33.823 31.823 0.056 0.000 1.008 59 V HN 0.788 nan 8.190 nan 0.000 0.424 60 L N 5.124 126.401 121.223 0.088 0.000 2.317 60 L HA 0.786 5.126 4.340 0.000 0.000 0.281 60 L C -0.953 175.963 176.870 0.077 0.000 1.024 60 L CA -0.704 54.183 54.840 0.077 0.000 0.810 60 L CB 1.967 44.082 42.059 0.093 0.000 1.240 60 L HN 0.705 nan 8.230 nan 0.000 0.427 61 V N 3.104 123.047 119.914 0.049 0.000 2.604 61 V HA 0.668 4.788 4.120 0.000 0.000 0.305 61 V C 0.299 176.410 176.094 0.028 0.000 1.043 61 V CA -0.525 61.801 62.300 0.043 0.000 0.888 61 V CB 1.810 33.654 31.823 0.036 0.000 0.995 61 V HN 0.868 nan 8.190 nan 0.000 0.429 62 G N 4.373 113.187 108.800 0.023 0.000 2.452 62 G HA2 0.712 4.672 3.960 0.000 0.000 0.324 62 G HA3 0.712 4.672 3.960 0.000 0.000 0.324 62 G C -1.080 173.841 174.900 0.035 0.000 1.214 62 G CA -0.517 44.590 45.100 0.012 0.000 0.947 62 G HN 0.428 nan 8.290 nan 0.000 0.478 63 I N 1.993 122.586 120.570 0.037 0.000 2.362 63 I HA 0.430 4.600 4.170 0.000 0.000 0.289 63 I C -0.501 175.657 176.117 0.068 0.000 0.994 63 I CA -0.891 60.445 61.300 0.061 0.000 1.158 63 I CB 1.578 39.604 38.000 0.043 0.000 1.315 63 I HN 0.199 nan 8.210 nan 0.000 0.451 64 K N 4.478 124.951 120.400 0.122 0.000 2.378 64 K HA 0.608 4.928 4.320 0.000 0.000 0.252 64 K C -0.190 176.543 176.600 0.220 0.000 0.931 64 K CA -0.555 55.806 56.287 0.123 0.000 0.794 64 K CB 2.919 35.463 32.500 0.073 0.000 1.181 64 K HN 0.736 nan 8.250 nan 0.000 0.425 65 T N -1.698 112.945 114.554 0.150 0.000 2.887 65 T HA 0.729 5.079 4.350 0.000 0.000 0.288 65 T C 0.103 174.882 174.700 0.133 0.000 1.021 65 T CA -0.592 61.592 62.100 0.139 0.000 1.000 65 T CB 1.553 70.457 68.868 0.061 0.000 1.034 65 T HN 0.564 nan 8.240 nan 0.000 0.467 66 S N 1.610 117.390 115.700 0.133 0.000 2.840 66 S HA 0.775 5.245 4.470 0.000 0.000 0.307 66 S C -1.186 173.439 174.600 0.042 0.000 1.180 66 S CA -1.184 57.070 58.200 0.090 0.000 0.846 66 S CB 0.763 64.040 63.200 0.128 0.000 1.233 66 S HN 0.774 nan 8.310 nan 0.000 0.548 67 L N 0.733 121.972 121.223 0.026 0.000 2.329 67 L HA 0.821 5.162 4.340 0.000 0.000 0.279 67 L C 0.476 177.339 176.870 -0.013 0.000 1.014 67 L CA -0.342 54.496 54.840 -0.003 0.000 0.814 67 L CB 1.624 43.683 42.059 0.001 0.000 1.257 67 L HN 1.081 nan 8.230 nan 0.000 0.424 68 G N 1.568 110.338 108.800 -0.051 0.000 2.721 68 G HA2 0.433 4.393 3.960 0.000 0.000 0.296 68 G HA3 0.433 4.393 3.960 0.000 0.000 0.296 68 G C -1.535 173.299 174.900 -0.111 0.000 1.383 68 G CA -0.612 44.446 45.100 -0.070 0.000 0.788 68 G HN 0.508 nan 8.290 nan 0.000 0.500 69 E N 1.142 121.263 120.200 -0.131 0.000 2.354 69 E HA 0.304 4.654 4.350 0.000 0.000 0.269 69 E C -1.990 174.457 176.600 -0.255 0.000 1.036 69 E CA -1.254 55.055 56.400 -0.152 0.000 0.876 69 E CB 1.297 30.925 29.700 -0.120 0.000 1.009 69 E HN 0.248 nan 8.360 nan 0.000 0.416 70 P HA 0.093 nan 4.420 nan 0.000 0.279 70 P C -0.717 176.396 177.300 -0.312 0.000 1.282 70 P CA -0.384 62.539 63.100 -0.294 0.000 0.788 70 P CB 0.434 32.053 31.700 -0.134 0.000 1.139 71 F N -0.394 119.535 119.950 -0.035 0.000 2.443 71 F HA 0.185 4.712 4.527 0.000 0.000 0.353 71 F C -0.934 174.852 175.800 -0.025 0.000 1.101 71 F CA -1.511 56.473 58.000 -0.028 0.000 1.226 71 F CB -0.894 38.088 39.000 -0.030 0.000 1.140 71 F HN 0.281 nan 8.300 nan 0.000 0.557 72 P HA -0.266 nan 4.420 nan 0.000 0.219 72 P C 1.102 178.441 177.300 0.065 0.000 1.158 72 P CA 2.072 65.218 63.100 0.076 0.000 0.895 72 P CB 0.027 31.769 31.700 0.070 0.000 0.792 73 D N -1.534 118.915 120.400 0.082 0.000 2.264 73 D HA -0.077 4.563 4.640 0.000 0.000 0.208 73 D C 0.587 176.916 176.300 0.049 0.000 0.966 73 D CA 1.332 55.362 54.000 0.049 0.000 0.864 73 D CB -1.052 39.767 40.800 0.032 0.000 0.933 73 D HN 0.274 nan 8.370 nan 0.000 0.499 74 T N -1.976 112.626 114.554 0.081 0.000 3.410 74 T HA 0.299 4.649 4.350 0.000 0.000 0.328 74 T C -2.289 172.434 174.700 0.039 0.000 1.567 74 T CA -1.343 60.794 62.100 0.063 0.000 1.626 74 T CB 1.874 70.797 68.868 0.091 0.000 0.939 74 T HN -0.169 nan 8.240 nan 0.000 0.656 75 P HA 0.006 nan 4.420 nan 0.000 0.237 75 P C 0.799 178.083 177.300 -0.027 0.000 1.178 75 P CA 0.488 63.578 63.100 -0.016 0.000 0.766 75 P CB 0.126 31.815 31.700 -0.019 0.000 0.876 76 N N -0.908 117.783 118.700 -0.015 0.000 2.270 76 N HA 0.089 4.829 4.740 0.000 0.000 0.198 76 N C 0.186 175.686 175.510 -0.016 0.000 1.117 76 N CA 0.059 53.098 53.050 -0.019 0.000 0.845 76 N CB 0.035 38.514 38.487 -0.012 0.000 0.980 76 N HN 0.197 nan 8.380 nan 0.000 0.486 77 M N 0.479 120.073 119.600 -0.011 0.000 2.393 77 M HA 0.419 4.899 4.480 0.000 0.000 0.299 77 M C 0.383 176.669 176.300 -0.024 0.000 1.103 77 M CA -0.778 54.518 55.300 -0.006 0.000 0.910 77 M CB 2.752 35.365 32.600 0.022 0.000 1.659 77 M HN 0.001 nan 8.290 nan 0.000 0.445 78 G N 1.408 110.187 108.800 -0.034 0.000 2.631 78 G HA2 0.461 4.421 3.960 0.000 0.000 0.271 78 G HA3 0.461 4.421 3.960 0.000 0.000 0.271 78 G C -0.825 174.044 174.900 -0.052 0.000 1.302 78 G CA -0.414 44.650 45.100 -0.059 0.000 1.002 78 G HN 0.508 nan 8.290 nan 0.000 0.519 79 V N 0.627 120.483 119.914 -0.098 0.000 2.555 79 V HA 0.594 4.715 4.120 0.000 0.000 0.302 79 V C 0.049 176.077 176.094 -0.108 0.000 1.038 79 V CA -0.502 61.747 62.300 -0.085 0.000 0.887 79 V CB 1.602 33.282 31.823 -0.238 0.000 0.991 79 V HN 0.768 nan 8.190 nan 0.000 0.434 80 M N 3.848 123.421 119.600 -0.045 0.000 2.393 80 M HA 0.650 5.130 4.480 0.000 0.000 0.299 80 M C -1.109 175.149 176.300 -0.070 0.000 1.103 80 M CA -0.105 55.142 55.300 -0.089 0.000 0.910 80 M CB 2.266 34.839 32.600 -0.045 0.000 1.659 80 M HN 0.734 nan 8.290 nan 0.000 0.445 81 T N 2.466 116.948 114.554 -0.119 0.000 2.952 81 T HA 0.636 4.986 4.350 0.000 0.000 0.305 81 T C -1.399 173.311 174.700 0.017 0.000 1.064 81 T CA -0.250 61.822 62.100 -0.047 0.000 1.008 81 T CB 1.585 70.416 68.868 -0.061 0.000 1.078 81 T HN 0.734 nan 8.240 nan 0.000 0.459 82 T N 5.213 119.787 114.554 0.034 0.000 2.812 82 T HA 0.512 4.863 4.350 0.000 0.000 0.282 82 T C -0.681 174.049 174.700 0.050 0.000 0.990 82 T CA -0.794 61.331 62.100 0.042 0.000 0.960 82 T CB 0.789 69.666 68.868 0.015 0.000 0.948 82 T HN 0.612 nan 8.240 nan 0.000 0.438 83 N N 2.367 121.106 118.700 0.065 0.000 2.258 83 N HA 0.525 5.266 4.740 0.000 0.000 0.299 83 N C -1.621 173.907 175.510 0.030 0.000 1.047 83 N CA -0.435 52.644 53.050 0.049 0.000 0.814 83 N CB 2.061 40.592 38.487 0.073 0.000 1.413 83 N HN 0.263 nan 8.380 nan 0.000 0.478 84 V N 2.874 122.784 119.914 -0.008 0.000 2.409 84 V HA 0.307 4.427 4.120 0.000 0.000 0.291 84 V C -0.510 175.537 176.094 -0.078 0.000 1.020 84 V CA -0.705 61.571 62.300 -0.040 0.000 0.848 84 V CB 1.528 33.307 31.823 -0.073 0.000 0.990 84 V HN 0.581 nan 8.190 nan 0.000 0.430 85 E N 4.634 124.785 120.200 -0.081 0.000 2.115 85 E HA 0.316 4.666 4.350 0.000 0.000 0.282 85 E C -0.922 175.502 176.600 -0.293 0.000 0.987 85 E CA -0.828 55.476 56.400 -0.159 0.000 0.797 85 E CB 1.903 31.535 29.700 -0.113 0.000 1.086 85 E HN 0.287 nan 8.360 nan 0.000 0.397 86 L N 4.404 125.384 121.223 -0.406 0.000 2.389 86 L HA 0.086 4.427 4.340 0.000 0.000 0.265 86 L C 0.168 176.787 176.870 -0.418 0.000 1.167 86 L CA -0.525 53.845 54.840 -0.783 0.000 1.045 86 L CB -0.052 41.220 42.059 -1.313 0.000 1.351 86 L HN 0.240 nan 8.230 nan 0.000 0.419 87 V N 2.564 122.372 119.914 -0.177 0.000 2.686 87 V HA 0.314 4.434 4.120 0.000 0.000 0.295 87 V C -1.556 174.641 176.094 0.171 0.000 1.055 87 V CA -1.156 61.098 62.300 -0.076 0.000 1.050 87 V CB 0.834 32.510 31.823 -0.246 0.000 0.984 87 V HN 0.451 nan 8.190 nan 0.000 0.482 88 P HA -0.134 nan 4.420 nan 0.000 0.218 88 P C 1.503 178.873 177.300 0.116 0.000 1.146 88 P CA 1.479 64.676 63.100 0.162 0.000 0.813 88 P CB -0.075 31.677 31.700 0.086 0.000 0.778 89 L N -2.954 118.321 121.223 0.087 0.000 2.376 89 L HA 0.130 4.470 4.340 0.000 0.000 0.219 89 L C 1.978 178.880 176.870 0.054 0.000 1.133 89 L CA 1.715 56.588 54.840 0.056 0.000 0.816 89 L CB -2.001 40.087 42.059 0.048 0.000 0.933 89 L HN -0.190 nan 8.230 nan 0.000 0.449 90 A N -1.222 121.673 122.820 0.124 0.000 2.119 90 A HA 0.320 4.640 4.320 0.000 0.000 0.216 90 A C 1.180 178.683 177.584 -0.134 0.000 1.152 90 A CA 0.793 52.896 52.037 0.110 0.000 0.708 90 A CB -0.312 18.894 19.000 0.344 0.000 0.805 90 A HN 0.535 nan 8.150 nan 0.000 0.460 91 S N -2.094 113.433 115.700 -0.287 0.000 2.579 91 S HA 0.396 4.866 4.470 0.000 0.000 0.290 91 S C -2.789 171.614 174.600 -0.328 0.000 1.123 91 S CA -0.418 57.465 58.200 -0.529 0.000 0.894 91 S CB 1.414 63.799 63.200 -1.357 0.000 1.095 91 S HN -0.059 nan 8.310 nan 0.000 0.450 92 P HA 0.006 nan 4.420 nan 0.000 0.230 92 P C 1.256 178.510 177.300 -0.077 0.000 1.158 92 P CA 1.218 64.253 63.100 -0.108 0.000 0.769 92 P CB -0.551 31.098 31.700 -0.085 0.000 0.807 93 T N -4.721 109.747 114.554 -0.143 0.000 3.148 93 T HA 0.070 4.420 4.350 0.000 0.000 0.253 93 T C 0.420 175.252 174.700 0.221 0.000 1.134 93 T CA -0.117 61.985 62.100 0.002 0.000 1.051 93 T CB -0.936 67.945 68.868 0.021 0.000 0.959 93 T HN 0.003 nan 8.240 nan 0.000 0.525 94 F N 1.806 121.775 119.950 0.033 0.000 2.385 94 F HA 0.476 5.003 4.527 0.000 0.000 0.360 94 F C 0.588 176.391 175.800 0.005 0.000 1.122 94 F CA -1.381 56.629 58.000 0.016 0.000 1.090 94 F CB 1.121 40.125 39.000 0.007 0.000 1.150 94 F HN 0.088 nan 8.300 nan 0.000 0.472 95 E N 4.220 124.531 120.200 0.184 0.000 2.212 95 E HA 0.353 4.703 4.350 0.000 0.000 0.270 95 E C -2.312 174.324 176.600 0.060 0.000 0.956 95 E CA -2.121 54.338 56.400 0.098 0.000 0.825 95 E CB 1.414 31.155 29.700 0.069 0.000 1.167 95 E HN 0.290 nan 8.360 nan 0.000 0.400 96 P HA 0.261 nan 4.420 nan 0.000 0.269 96 P C -0.229 177.079 177.300 0.013 0.000 1.215 96 P CA 0.002 63.116 63.100 0.024 0.000 0.780 96 P CB 0.656 32.370 31.700 0.024 0.000 0.898 97 G N 0.962 109.763 108.800 0.002 0.000 2.359 97 G HA2 0.188 4.149 3.960 0.000 0.000 0.303 97 G HA3 0.188 4.149 3.960 0.000 0.000 0.303 97 G C -3.072 171.821 174.900 -0.011 0.000 1.293 97 G CA -0.874 44.225 45.100 -0.001 0.000 0.964 97 G HN 0.579 nan 8.290 nan 0.000 0.531 98 P HA 0.423 nan 4.420 nan 0.000 0.271 98 P C -2.597 174.686 177.300 -0.029 0.000 1.233 98 P CA -0.735 62.356 63.100 -0.014 0.000 0.789 98 P CB -0.562 31.134 31.700 -0.007 0.000 0.951 99 P HA 0.000 nan 4.420 nan 0.000 0.262 99 P C 0.053 177.325 177.300 -0.047 0.000 1.182 99 P CA 0.453 63.519 63.100 -0.058 0.000 0.761 99 P CB 0.172 31.841 31.700 -0.051 0.000 0.795 100 D N 1.891 122.254 120.400 -0.060 0.000 2.451 100 D HA -0.005 4.635 4.640 0.000 0.000 0.259 100 D C 1.078 177.355 176.300 -0.039 0.000 1.201 100 D CA -0.515 53.462 54.000 -0.038 0.000 1.028 100 D CB 0.452 41.235 40.800 -0.029 0.000 1.095 100 D HN 0.520 nan 8.370 nan 0.000 0.539 101 E N 0.054 120.240 120.200 -0.022 0.000 2.209 101 E HA -0.244 4.106 4.350 0.000 0.000 0.196 101 E C 1.795 178.379 176.600 -0.027 0.000 0.993 101 E CA 0.823 57.212 56.400 -0.018 0.000 0.819 101 E CB -0.202 29.495 29.700 -0.005 0.000 0.745 101 E HN 0.364 nan 8.360 nan 0.000 0.477 102 R N 0.790 121.270 120.500 -0.033 0.000 2.075 102 R HA -0.020 4.320 4.340 0.000 0.000 0.232 102 R C 2.556 178.804 176.300 -0.085 0.000 1.126 102 R CA 1.397 57.470 56.100 -0.046 0.000 0.963 102 R CB -0.392 29.886 30.300 -0.038 0.000 0.858 102 R HN 0.286 nan 8.270 nan 0.000 0.435 103 A N 1.051 123.798 122.820 -0.121 0.000 1.898 103 A HA -0.105 4.215 4.320 0.000 0.000 0.216 103 A C 2.150 179.685 177.584 -0.082 0.000 1.181 103 A CA 1.128 53.082 52.037 -0.140 0.000 0.620 103 A CB -0.422 18.480 19.000 -0.163 0.000 0.819 103 A HN 0.174 nan 8.150 nan 0.000 0.442 104 I N -0.538 119.996 120.570 -0.060 0.000 2.252 104 I HA -0.241 3.929 4.170 0.000 0.000 0.245 104 I C 2.573 178.670 176.117 -0.033 0.000 1.102 104 I CA 1.769 63.046 61.300 -0.039 0.000 1.385 104 I CB -0.206 37.777 38.000 -0.029 0.000 1.064 104 I HN 0.567 nan 8.210 nan 0.000 0.414 105 E N 1.373 121.554 120.200 -0.032 0.000 2.107 105 E HA -0.194 4.156 4.350 0.000 0.000 0.191 105 E C 2.369 178.952 176.600 -0.027 0.000 0.982 105 E CA 0.933 57.319 56.400 -0.024 0.000 0.809 105 E CB 0.005 29.695 29.700 -0.016 0.000 0.756 105 E HN 0.439 nan 8.360 nan 0.000 0.459 106 L N 0.741 121.940 121.223 -0.039 0.000 1.989 106 L HA -0.200 4.140 4.340 0.000 0.000 0.211 106 L C 2.779 179.629 176.870 -0.032 0.000 1.071 106 L CA 1.346 56.162 54.840 -0.040 0.000 0.749 106 L CB -0.567 41.453 42.059 -0.065 0.000 0.890 106 L HN 0.241 nan 8.230 nan 0.000 0.431 107 A N 0.013 122.813 122.820 -0.034 0.000 1.908 107 A HA -0.233 4.088 4.320 0.000 0.000 0.218 107 A C 2.380 179.954 177.584 -0.017 0.000 1.181 107 A CA 1.803 53.828 52.037 -0.021 0.000 0.627 107 A CB -0.507 18.482 19.000 -0.017 0.000 0.818 107 A HN 0.353 nan 8.150 nan 0.000 0.445 108 R N -0.997 119.491 120.500 -0.020 0.000 2.090 108 R HA -0.005 4.335 4.340 0.000 0.000 0.228 108 R C 1.997 178.285 176.300 -0.020 0.000 1.110 108 R CA 1.237 57.325 56.100 -0.020 0.000 0.973 108 R CB -0.403 29.884 30.300 -0.022 0.000 0.869 108 R HN 0.390 nan 8.270 nan 0.000 0.440 109 V N 1.197 121.099 119.914 -0.019 0.000 2.427 109 V HA -0.190 3.930 4.120 0.000 0.000 0.248 109 V C 2.130 178.213 176.094 -0.018 0.000 1.051 109 V CA 1.266 63.555 62.300 -0.018 0.000 1.048 109 V CB -0.278 31.535 31.823 -0.017 0.000 0.666 109 V HN 0.229 nan 8.190 nan 0.000 0.456 110 I N 0.095 120.655 120.570 -0.016 0.000 2.406 110 I HA -0.142 4.028 4.170 0.000 0.000 0.249 110 I C 2.385 178.494 176.117 -0.013 0.000 1.122 110 I CA 1.365 62.656 61.300 -0.014 0.000 1.431 110 I CB -1.141 36.853 38.000 -0.011 0.000 1.087 110 I HN 0.423 nan 8.210 nan 0.000 0.424 111 D N 1.118 121.510 120.400 -0.013 0.000 2.117 111 D HA -0.211 4.429 4.640 0.000 0.000 0.197 111 D C 2.218 178.507 176.300 -0.017 0.000 0.987 111 D CA 1.154 55.146 54.000 -0.014 0.000 0.829 111 D CB 0.191 40.982 40.800 -0.015 0.000 0.961 111 D HN 0.290 nan 8.370 nan 0.000 0.460 112 R N -0.068 120.421 120.500 -0.019 0.000 2.081 112 R HA -0.091 4.250 4.340 0.000 0.000 0.235 112 R C 2.544 178.833 176.300 -0.019 0.000 1.131 112 R CA 1.154 57.242 56.100 -0.020 0.000 0.960 112 R CB -0.591 29.697 30.300 -0.021 0.000 0.856 112 R HN 0.209 nan 8.270 nan 0.000 0.436 113 G N 1.029 109.818 108.800 -0.019 0.000 2.442 113 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 113 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 113 G C 1.417 176.306 174.900 -0.017 0.000 1.141 113 G CA 0.707 45.795 45.100 -0.020 0.000 0.763 113 G HN 0.186 nan 8.290 nan 0.000 0.554 114 I N -0.676 119.885 120.570 -0.016 0.000 2.385 114 I HA 0.064 4.234 4.170 0.000 0.000 0.244 114 I C 2.726 178.834 176.117 -0.015 0.000 1.089 114 I CA 0.539 61.831 61.300 -0.014 0.000 1.410 114 I CB -0.252 37.741 38.000 -0.012 0.000 1.117 114 I HN 0.034 nan 8.210 nan 0.000 0.429 115 R N 1.063 121.553 120.500 -0.017 0.000 2.094 115 R HA -0.196 4.144 4.340 0.000 0.000 0.239 115 R C 1.960 178.248 176.300 -0.019 0.000 1.137 115 R CA 1.683 57.773 56.100 -0.018 0.000 0.943 115 R CB -0.013 30.275 30.300 -0.020 0.000 0.850 115 R HN 0.240 nan 8.270 nan 0.000 0.433 116 E N -0.171 120.018 120.200 -0.018 0.000 2.435 116 E HA -0.042 4.309 4.350 0.000 0.000 0.195 116 E C 1.567 178.154 176.600 -0.021 0.000 1.029 116 E CA 0.968 57.357 56.400 -0.019 0.000 0.865 116 E CB 0.513 30.204 29.700 -0.015 0.000 0.833 116 E HN 0.438 nan 8.360 nan 0.000 0.510 117 S N 0.185 115.874 115.700 -0.018 0.000 2.575 117 S HA 0.088 4.558 4.470 0.000 0.000 0.215 117 S C 0.740 175.323 174.600 -0.028 0.000 0.966 117 S CA -0.256 57.931 58.200 -0.021 0.000 0.911 117 S CB -0.036 63.159 63.200 -0.008 0.000 0.780 117 S HN 0.074 nan 8.310 nan 0.000 0.514 118 K N 0.304 120.689 120.400 -0.025 0.000 3.016 118 K HA -0.238 4.082 4.320 0.000 0.000 0.262 118 K C 1.154 177.744 176.600 -0.018 0.000 1.043 118 K CA 0.452 56.725 56.287 -0.023 0.000 0.761 118 K CB -2.069 30.414 32.500 -0.028 0.000 1.230 118 K HN 0.594 nan 8.250 nan 0.000 0.485 119 A N 0.464 123.275 122.820 -0.015 0.000 1.933 119 A HA -0.064 4.257 4.320 0.000 0.000 0.218 119 A C 1.071 178.649 177.584 -0.010 0.000 1.175 119 A CA 0.841 52.872 52.037 -0.010 0.000 0.628 119 A CB 0.149 19.144 19.000 -0.009 0.000 0.814 119 A HN 0.381 nan 8.150 nan 0.000 0.444 120 L N 1.214 122.430 121.223 -0.012 0.000 2.262 120 L HA 0.236 4.576 4.340 0.000 0.000 0.288 120 L C -0.729 176.133 176.870 -0.014 0.000 1.035 120 L CA -0.636 54.196 54.840 -0.012 0.000 0.820 120 L CB 0.750 42.801 42.059 -0.014 0.000 1.204 120 L HN 0.224 nan 8.230 nan 0.000 0.424 121 N N 5.233 123.925 118.700 -0.013 0.000 2.415 121 N HA 0.093 4.833 4.740 0.000 0.000 0.250 121 N C 0.922 176.423 175.510 -0.015 0.000 1.127 121 N CA -0.044 52.998 53.050 -0.014 0.000 0.945 121 N CB 0.864 39.343 38.487 -0.013 0.000 1.196 121 N HN 0.677 nan 8.380 nan 0.000 0.499 122 L N 2.274 123.489 121.223 -0.014 0.000 2.275 122 L HA -0.072 4.269 4.340 0.000 0.000 0.215 122 L C 1.533 178.393 176.870 -0.016 0.000 1.119 122 L CA 0.853 55.684 54.840 -0.015 0.000 0.790 122 L CB -0.049 42.006 42.059 -0.006 0.000 0.919 122 L HN 0.481 nan 8.230 nan 0.000 0.443 123 E N 0.400 120.592 120.200 -0.014 0.000 2.274 123 E HA -0.122 4.229 4.350 0.000 0.000 0.194 123 E C 1.193 177.783 176.600 -0.017 0.000 0.996 123 E CA 0.688 57.079 56.400 -0.015 0.000 0.840 123 E CB 0.183 29.875 29.700 -0.014 0.000 0.772 123 E HN 0.349 nan 8.360 nan 0.000 0.491 124 K N -0.218 120.173 120.400 -0.015 0.000 2.577 124 K HA 0.238 4.558 4.320 0.000 0.000 0.210 124 K C 0.429 177.020 176.600 -0.016 0.000 1.048 124 K CA 0.036 56.315 56.287 -0.014 0.000 1.188 124 K CB 0.456 32.950 32.500 -0.010 0.000 0.910 124 K HN 0.091 nan 8.250 nan 0.000 0.483 125 M N 0.730 120.317 119.600 -0.022 0.000 2.511 125 M HA 0.126 4.607 4.480 0.000 0.000 0.387 125 M C -0.697 175.582 176.300 -0.035 0.000 1.112 125 M CA -0.115 55.169 55.300 -0.027 0.000 0.921 125 M CB 1.614 34.195 32.600 -0.032 0.000 1.501 125 M HN -0.203 nan 8.290 nan 0.000 0.538 126 V N 1.506 121.400 119.914 -0.034 0.000 2.439 126 V HA 0.252 4.372 4.120 0.000 0.000 0.282 126 V C 0.865 176.934 176.094 -0.042 0.000 1.039 126 V CA -0.222 62.051 62.300 -0.044 0.000 0.913 126 V CB 1.666 33.462 31.823 -0.045 0.000 0.983 126 V HN 0.281 nan 8.190 nan 0.000 0.460 127 I N 4.293 124.831 120.570 -0.053 0.000 3.136 127 I HA 0.205 4.375 4.170 0.000 0.000 0.262 127 I C 0.490 176.538 176.117 -0.116 0.000 1.132 127 I CA 1.114 62.386 61.300 -0.046 0.000 1.450 127 I CB 0.267 38.256 38.000 -0.018 0.000 1.315 127 I HN 0.310 nan 8.210 nan 0.000 0.460 128 V N 3.424 123.242 119.914 -0.159 0.000 2.409 128 V HA 0.340 4.460 4.120 0.000 0.000 0.290 128 V C -2.456 173.540 176.094 -0.164 0.000 1.017 128 V CA -1.648 60.498 62.300 -0.258 0.000 0.841 128 V CB 1.426 33.038 31.823 -0.350 0.000 1.003 128 V HN 0.018 nan 8.190 nan 0.000 0.426 129 P HA 0.119 nan 4.420 nan 0.000 0.261 129 P C 1.100 178.348 177.300 -0.086 0.000 1.173 129 P CA 1.719 64.764 63.100 -0.092 0.000 0.760 129 P CB 0.487 32.142 31.700 -0.076 0.000 0.783 130 G N 2.691 111.449 108.800 -0.070 0.000 2.184 130 G HA2 -0.283 3.677 3.960 0.000 0.000 0.264 130 G HA3 -0.283 3.677 3.960 0.000 0.000 0.264 130 G C 0.872 175.731 174.900 -0.068 0.000 0.975 130 G CA 0.447 45.511 45.100 -0.059 0.000 0.642 130 G HN 0.555 nan 8.290 nan 0.000 0.536 131 K N -1.324 119.025 120.400 -0.085 0.000 2.770 131 K HA 0.382 4.702 4.320 0.000 0.000 0.195 131 K C 0.399 176.949 176.600 -0.084 0.000 1.515 131 K CA 0.462 56.700 56.287 -0.081 0.000 1.199 131 K CB 1.286 33.734 32.500 -0.087 0.000 1.681 131 K HN 0.380 nan 8.250 nan 0.000 0.586 132 I N 2.683 123.198 120.570 -0.092 0.000 2.563 132 I HA 0.173 4.343 4.170 0.000 0.000 0.285 132 I C -0.836 175.235 176.117 -0.078 0.000 1.123 132 I CA -0.971 60.283 61.300 -0.077 0.000 1.059 132 I CB 2.289 40.256 38.000 -0.055 0.000 1.229 132 I HN -0.201 nan 8.210 nan 0.000 0.442 133 V N 2.368 122.232 119.914 -0.084 0.000 3.074 133 V HA 0.630 4.750 4.120 0.000 0.000 0.314 133 V C -0.161 175.889 176.094 -0.074 0.000 1.117 133 V CA -1.065 61.187 62.300 -0.081 0.000 1.014 133 V CB 2.023 33.786 31.823 -0.099 0.000 1.057 133 V HN 0.708 nan 8.190 nan 0.000 0.438 134 R N 0.938 121.402 120.500 -0.060 0.000 2.491 134 R HA 0.587 4.927 4.340 0.000 0.000 0.283 134 R C -1.056 175.188 176.300 -0.094 0.000 1.072 134 R CA -0.143 55.924 56.100 -0.055 0.000 1.048 134 R CB 1.208 31.486 30.300 -0.035 0.000 0.983 134 R HN 0.737 nan 8.270 nan 0.000 0.450 135 V N 5.179 125.032 119.914 -0.102 0.000 2.384 135 V HA 0.277 4.397 4.120 0.000 0.000 0.287 135 V C -0.416 175.550 176.094 -0.214 0.000 1.020 135 V CA -0.703 61.472 62.300 -0.209 0.000 0.850 135 V CB 1.807 33.498 31.823 -0.221 0.000 0.987 135 V HN 0.448 nan 8.190 nan 0.000 0.436 136 V N 5.827 125.574 119.914 -0.278 0.000 2.350 136 V HA 0.474 4.594 4.120 0.000 0.000 0.285 136 V C -0.592 175.339 176.094 -0.272 0.000 1.014 136 V CA -0.445 61.758 62.300 -0.162 0.000 0.831 136 V CB 1.246 33.025 31.823 -0.074 0.000 1.000 136 V HN 0.672 nan 8.190 nan 0.000 0.433 137 F N 5.194 125.148 119.950 0.006 0.000 2.404 137 F HA 0.520 5.047 4.527 0.000 0.000 0.358 137 F C 0.498 176.302 175.800 0.006 0.000 1.120 137 F CA -0.470 57.535 58.000 0.009 0.000 1.144 137 F CB 0.868 39.871 39.000 0.005 0.000 1.133 137 F HN 0.282 nan 8.300 nan 0.000 0.495 138 I N 4.290 124.950 120.570 0.149 0.000 2.287 138 I HA 0.181 4.351 4.170 0.000 0.000 0.290 138 I C -0.591 175.592 176.117 0.109 0.000 1.069 138 I CA -0.262 61.096 61.300 0.097 0.000 1.237 138 I CB 0.349 38.379 38.000 0.051 0.000 1.418 138 I HN 0.463 nan 8.210 nan 0.000 0.481 139 D N 6.616 127.075 120.400 0.099 0.000 2.381 139 D HA 0.317 4.957 4.640 0.000 0.000 0.235 139 D C -0.555 175.792 176.300 0.079 0.000 1.068 139 D CA -0.180 53.873 54.000 0.087 0.000 0.832 139 D CB 2.931 43.766 40.800 0.059 0.000 1.101 139 D HN 0.089 nan 8.370 nan 0.000 0.515 140 V N 3.268 123.233 119.914 0.086 0.000 2.357 140 V HA 0.128 4.248 4.120 0.000 0.000 0.284 140 V C -0.399 175.773 176.094 0.130 0.000 1.018 140 V CA -0.612 61.737 62.300 0.081 0.000 0.841 140 V CB 1.269 33.112 31.823 0.034 0.000 0.991 140 V HN 0.462 nan 8.190 nan 0.000 0.437 141 H N 3.312 122.382 119.070 -0.001 0.000 2.661 141 H HA 0.489 5.045 4.556 0.000 0.000 0.290 141 H C -0.410 174.929 175.328 0.018 0.000 1.082 141 H CA -0.212 55.837 56.048 0.002 0.000 1.234 141 H CB 1.364 31.132 29.762 0.010 0.000 1.387 141 H HN 0.446 nan 8.280 nan 0.000 0.476 142 V N 7.155 127.040 119.914 -0.049 0.000 2.470 142 V HA -0.013 4.108 4.120 0.000 0.000 0.276 142 V C 1.180 177.308 176.094 0.056 0.000 1.040 142 V CA 0.294 62.607 62.300 0.022 0.000 1.008 142 V CB 0.641 32.468 31.823 0.008 0.000 0.990 142 V HN 0.826 nan 8.190 nan 0.000 0.477 143 L N 2.719 124.000 121.223 0.096 0.000 2.515 143 L HA 0.424 4.765 4.340 0.000 0.000 0.223 143 L C 0.177 177.110 176.870 0.104 0.000 1.079 143 L CA 0.485 55.383 54.840 0.096 0.000 0.857 143 L CB 0.342 42.458 42.059 0.096 0.000 1.050 143 L HN 0.576 nan 8.230 nan 0.000 0.476 144 D N -1.113 119.363 120.400 0.125 0.000 2.804 144 D HA 0.139 4.779 4.640 0.000 0.000 0.209 144 D C -1.465 174.932 176.300 0.161 0.000 1.314 144 D CA -0.396 53.666 54.000 0.102 0.000 0.894 144 D CB 1.144 41.982 40.800 0.064 0.000 1.615 144 D HN -0.114 nan 8.370 nan 0.000 0.571 145 H N 2.476 121.545 119.070 -0.001 0.000 2.685 145 H HA 0.455 5.011 4.556 0.000 0.000 0.286 145 H C -0.813 174.493 175.328 -0.037 0.000 1.102 145 H CA -0.419 55.634 56.048 0.009 0.000 1.254 145 H CB 0.788 30.503 29.762 -0.078 0.000 1.397 145 H HN 0.168 nan 8.280 nan 0.000 0.473 146 D N 3.327 123.808 120.400 0.134 0.000 2.720 146 D HA 0.321 4.961 4.640 0.000 0.000 0.285 146 D C 0.067 176.389 176.300 0.037 0.000 1.359 146 D CA 0.707 54.687 54.000 -0.033 0.000 0.818 146 D CB -0.120 40.675 40.800 -0.008 0.000 1.108 146 D HN 0.983 nan 8.370 nan 0.000 0.474 147 G N 1.183 110.113 108.800 0.217 0.000 2.587 147 G HA2 -0.038 3.922 3.960 0.000 0.000 0.686 147 G HA3 -0.038 3.922 3.960 0.000 0.000 0.686 147 G C -0.067 174.937 174.900 0.173 0.000 1.236 147 G CA -0.503 44.724 45.100 0.213 0.000 0.820 147 G HN 0.291 nan 8.290 nan 0.000 0.645 148 N N -1.105 117.668 118.700 0.121 0.000 2.725 148 N HA -0.172 4.568 4.740 0.000 0.000 0.251 148 N C 1.563 177.109 175.510 0.060 0.000 1.031 148 N CA 1.393 54.478 53.050 0.060 0.000 0.720 148 N CB -1.099 37.391 38.487 0.004 0.000 0.930 148 N HN 0.896 nan 8.380 nan 0.000 0.543 149 L N -0.768 120.474 121.223 0.032 0.000 2.079 149 L HA -0.222 4.118 4.340 0.000 0.000 0.210 149 L C 2.449 179.319 176.870 -0.000 0.000 1.081 149 L CA 1.798 56.633 54.840 -0.008 0.000 0.752 149 L CB -0.344 41.649 42.059 -0.109 0.000 0.896 149 L HN 0.455 nan 8.230 nan 0.000 0.433 150 M N 0.516 120.116 119.600 -0.000 0.000 2.082 150 M HA -0.249 4.231 4.480 0.000 0.000 0.258 150 M C 1.576 177.885 176.300 0.014 0.000 1.069 150 M CA 2.027 57.328 55.300 0.001 0.000 1.102 150 M CB -0.300 32.303 32.600 0.003 0.000 1.336 150 M HN 0.105 nan 8.290 nan 0.000 0.404 151 D N 0.030 120.451 120.400 0.035 0.000 2.123 151 D HA 0.015 4.655 4.640 0.000 0.000 0.200 151 D C 2.041 178.372 176.300 0.051 0.000 0.976 151 D CA 1.625 55.659 54.000 0.056 0.000 0.831 151 D CB -0.561 40.321 40.800 0.137 0.000 0.974 151 D HN 0.504 nan 8.370 nan 0.000 0.469 152 A N 0.621 123.477 122.820 0.060 0.000 1.902 152 A HA -0.139 4.181 4.320 0.000 0.000 0.217 152 A C 2.295 179.898 177.584 0.031 0.000 1.181 152 A CA 0.984 53.053 52.037 0.053 0.000 0.623 152 A CB -0.731 18.307 19.000 0.064 0.000 0.818 152 A HN 0.197 nan 8.150 nan 0.000 0.443 153 I N -0.533 120.049 120.570 0.020 0.000 2.353 153 I HA -0.137 4.033 4.170 0.000 0.000 0.248 153 I C 2.644 178.766 176.117 0.007 0.000 1.119 153 I CA 1.038 62.345 61.300 0.011 0.000 1.417 153 I CB -0.451 37.547 38.000 -0.003 0.000 1.078 153 I HN 0.384 nan 8.210 nan 0.000 0.421 154 G N 0.903 109.705 108.800 0.003 0.000 2.408 154 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 154 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 154 G C 1.700 176.596 174.900 -0.008 0.000 1.150 154 G CA 0.426 45.523 45.100 -0.004 0.000 0.776 154 G HN 0.268 nan 8.290 nan 0.000 0.542 155 I N 1.384 121.949 120.570 -0.008 0.000 2.142 155 I HA -0.172 3.998 4.170 0.000 0.000 0.240 155 I C 3.301 179.414 176.117 -0.007 0.000 1.078 155 I CA 1.077 62.366 61.300 -0.018 0.000 1.343 155 I CB -0.210 37.775 38.000 -0.025 0.000 1.046 155 I HN 0.231 nan 8.210 nan 0.000 0.405 156 A N 0.604 123.427 122.820 0.005 0.000 1.940 156 A HA -0.213 4.107 4.320 0.000 0.000 0.219 156 A C 2.486 180.077 177.584 0.011 0.000 1.176 156 A CA 2.064 54.108 52.037 0.012 0.000 0.631 156 A CB -0.852 18.162 19.000 0.023 0.000 0.814 156 A HN 0.469 nan 8.150 nan 0.000 0.446 157 A N -0.606 122.219 122.820 0.009 0.000 1.872 157 A HA -0.002 4.318 4.320 0.000 0.000 0.214 157 A C 2.097 179.684 177.584 0.005 0.000 1.187 157 A CA 1.601 53.644 52.037 0.010 0.000 0.614 157 A CB -0.523 18.482 19.000 0.008 0.000 0.826 157 A HN 0.571 nan 8.150 nan 0.000 0.442 158 I N -0.349 120.220 120.570 -0.002 0.000 2.439 158 I HA -0.051 4.119 4.170 0.000 0.000 0.251 158 I C 2.480 178.595 176.117 -0.003 0.000 1.139 158 I CA 1.164 62.462 61.300 -0.004 0.000 1.438 158 I CB -0.238 37.755 38.000 -0.010 0.000 1.085 158 I HN 0.264 nan 8.210 nan 0.000 0.427 159 A N 0.258 123.076 122.820 -0.003 0.000 1.930 159 A HA -0.007 4.313 4.320 0.000 0.000 0.217 159 A C 2.461 180.047 177.584 0.003 0.000 1.175 159 A CA 1.484 53.520 52.037 -0.002 0.000 0.627 159 A CB -1.067 17.931 19.000 -0.004 0.000 0.815 159 A HN 0.479 nan 8.150 nan 0.000 0.443 160 A N -0.284 122.540 122.820 0.007 0.000 1.929 160 A HA 0.049 4.369 4.320 0.000 0.000 0.216 160 A C 2.129 179.719 177.584 0.011 0.000 1.176 160 A CA 1.280 53.324 52.037 0.011 0.000 0.628 160 A CB -0.522 18.488 19.000 0.017 0.000 0.816 160 A HN 0.448 nan 8.150 nan 0.000 0.444 161 L N -0.661 120.567 121.223 0.009 0.000 2.046 161 L HA -0.164 4.176 4.340 0.000 0.000 0.208 161 L C 2.481 179.354 176.870 0.004 0.000 1.077 161 L CA 0.990 55.834 54.840 0.007 0.000 0.747 161 L CB -0.460 41.601 42.059 0.004 0.000 0.896 161 L HN 0.368 nan 8.230 nan 0.000 0.432 162 L N -0.382 120.843 121.223 0.002 0.000 2.141 162 L HA -0.217 4.123 4.340 0.000 0.000 0.209 162 L C 2.320 179.192 176.870 0.003 0.000 1.094 162 L CA 1.220 56.061 54.840 0.001 0.000 0.763 162 L CB -0.592 41.467 42.059 -0.001 0.000 0.908 162 L HN 0.422 nan 8.230 nan 0.000 0.437 163 N N 0.577 119.280 118.700 0.004 0.000 2.494 163 N HA -0.039 4.702 4.740 0.000 0.000 0.182 163 N C 0.703 176.216 175.510 0.006 0.000 1.076 163 N CA 0.265 53.318 53.050 0.005 0.000 0.908 163 N CB 0.295 38.785 38.487 0.006 0.000 0.967 163 N HN 0.218 nan 8.380 nan 0.000 0.449 164 A N 1.233 124.057 122.820 0.008 0.000 2.440 164 A HA 0.327 4.647 4.320 0.000 0.000 0.251 164 A C -0.137 177.452 177.584 0.008 0.000 1.089 164 A CA -0.006 52.037 52.037 0.010 0.000 0.779 164 A CB 0.359 19.366 19.000 0.013 0.000 1.022 164 A HN 0.317 nan 8.150 nan 0.000 0.492 165 R N 1.136 121.641 120.500 0.009 0.000 2.513 165 R HA 0.528 4.869 4.340 0.000 0.000 0.301 165 R C -1.045 175.260 176.300 0.010 0.000 0.968 165 R CA -0.560 55.545 56.100 0.008 0.000 0.872 165 R CB 2.038 32.342 30.300 0.006 0.000 1.177 165 R HN 0.702 nan 8.270 nan 0.000 0.444 166 V N 0.288 120.208 119.914 0.010 0.000 2.864 166 V HA 0.634 4.754 4.120 0.000 0.000 0.314 166 V C -2.639 173.461 176.094 0.010 0.000 1.073 166 V CA -3.230 59.077 62.300 0.012 0.000 0.956 166 V CB 1.978 33.809 31.823 0.012 0.000 1.023 166 V HN 0.523 nan 8.190 nan 0.000 0.435 167 P HA 0.128 nan 4.420 nan 0.000 0.264 167 P C -0.380 176.926 177.300 0.010 0.000 1.193 167 P CA 0.152 63.258 63.100 0.010 0.000 0.763 167 P CB 0.207 31.913 31.700 0.011 0.000 0.810 168 K N 1.927 122.332 120.400 0.009 0.000 2.489 168 K HA 0.186 4.506 4.320 0.000 0.000 0.278 168 K C -0.244 176.364 176.600 0.013 0.000 1.000 168 K CA 0.121 56.413 56.287 0.010 0.000 1.012 168 K CB 0.314 32.819 32.500 0.008 0.000 0.903 168 K HN 0.231 nan 8.250 nan 0.000 0.485 169 V N 4.456 124.381 119.914 0.017 0.000 2.588 169 V HA 0.380 4.500 4.120 0.000 0.000 0.304 169 V C -0.588 175.527 176.094 0.036 0.000 1.042 169 V CA -0.894 61.421 62.300 0.025 0.000 0.877 169 V CB 1.820 33.658 31.823 0.025 0.000 0.996 169 V HN 0.792 nan 8.190 nan 0.000 0.425 170 R N 3.717 124.242 120.500 0.041 0.000 2.561 170 R HA 0.511 4.851 4.340 0.000 0.000 0.297 170 R C -1.175 175.178 176.300 0.088 0.000 0.969 170 R CA -0.781 55.352 56.100 0.055 0.000 0.879 170 R CB 1.639 31.953 30.300 0.023 0.000 1.178 170 R HN 0.707 nan 8.270 nan 0.000 0.445 171 Y N 3.482 123.777 120.300 -0.008 0.000 2.584 171 Y HA 0.048 4.598 4.550 0.000 0.000 0.351 171 Y C 0.052 175.948 175.900 -0.006 0.000 1.030 171 Y CA -0.444 57.651 58.100 -0.008 0.000 1.332 171 Y CB 0.558 39.012 38.460 -0.009 0.000 1.148 171 Y HN 0.650 nan 8.280 nan 0.000 0.528 172 N N 5.549 124.012 118.700 -0.395 0.000 2.427 172 N HA -0.076 4.664 4.740 0.000 0.000 0.269 172 N C 0.421 175.473 175.510 -0.763 0.000 1.235 172 N CA 0.521 53.317 53.050 -0.423 0.000 0.934 172 N CB 0.603 38.940 38.487 -0.250 0.000 1.121 172 N HN 0.849 nan 8.380 nan 0.000 0.480 173 E N 2.321 122.226 120.200 -0.492 0.000 2.409 173 E HA -0.129 4.221 4.350 0.000 0.000 0.198 173 E C 0.588 177.056 176.600 -0.219 0.000 1.024 173 E CA 0.908 57.095 56.400 -0.356 0.000 0.861 173 E CB 0.416 30.057 29.700 -0.098 0.000 0.788 173 E HN 0.705 nan 8.360 nan 0.000 0.521 174 E N -0.764 119.317 120.200 -0.200 0.000 2.175 174 E HA -0.048 4.302 4.350 0.000 0.000 0.195 174 E C 2.044 178.581 176.600 -0.105 0.000 0.934 174 E CA 1.198 57.530 56.400 -0.113 0.000 0.870 174 E CB 0.344 29.994 29.700 -0.082 0.000 0.838 174 E HN 0.212 nan 8.360 nan 0.000 0.474 175 T N -2.464 112.011 114.554 -0.132 0.000 3.067 175 T HA 0.143 4.493 4.350 0.000 0.000 0.261 175 T C 1.701 176.347 174.700 -0.090 0.000 1.110 175 T CA 0.630 62.675 62.100 -0.092 0.000 1.113 175 T CB 0.323 69.144 68.868 -0.077 0.000 0.917 175 T HN 0.303 nan 8.240 nan 0.000 0.499 176 G N 1.370 110.058 108.800 -0.187 0.000 2.184 176 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 176 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 176 G C -0.152 174.765 174.900 0.029 0.000 0.975 176 G CA 0.297 45.338 45.100 -0.099 0.000 0.642 176 G HN 0.675 nan 8.290 nan 0.000 0.536 177 E N -0.399 119.762 120.200 -0.065 0.000 2.349 177 E HA 0.495 4.845 4.350 0.000 0.000 0.265 177 E C 0.056 176.679 176.600 0.039 0.000 1.064 177 E CA -0.665 55.745 56.400 0.016 0.000 0.886 177 E CB 1.945 31.636 29.700 -0.014 0.000 1.036 177 E HN 0.073 nan 8.360 nan 0.000 0.413 178 V N 2.411 122.392 119.914 0.111 0.000 2.465 178 V HA 0.107 4.227 4.120 0.000 0.000 0.279 178 V C -0.238 175.883 176.094 0.045 0.000 1.045 178 V CA -0.216 62.153 62.300 0.115 0.000 0.938 178 V CB 1.133 33.029 31.823 0.122 0.000 0.986 178 V HN 0.616 nan 8.190 nan 0.000 0.467 179 E N 2.335 122.552 120.200 0.028 0.000 2.145 179 E HA 0.387 4.737 4.350 0.000 0.000 0.270 179 E C -0.701 175.908 176.600 0.016 0.000 0.906 179 E CA -0.455 55.951 56.400 0.011 0.000 0.761 179 E CB 1.669 31.365 29.700 -0.007 0.000 1.116 179 E HN 0.586 nan 8.360 nan 0.000 0.408 180 T N 4.206 118.768 114.554 0.013 0.000 2.728 180 T HA 0.292 4.642 4.350 0.000 0.000 0.296 180 T C 0.129 174.834 174.700 0.007 0.000 0.940 180 T CA -0.407 61.701 62.100 0.012 0.000 1.013 180 T CB 0.070 68.945 68.868 0.012 0.000 0.912 180 T HN 0.210 nan 8.240 nan 0.000 0.484 181 L N 2.454 123.681 121.223 0.007 0.000 2.431 181 L HA 0.464 4.804 4.340 0.000 0.000 0.260 181 L C 1.269 178.141 176.870 0.004 0.000 1.098 181 L CA -1.015 53.828 54.840 0.004 0.000 0.800 181 L CB 0.533 42.594 42.059 0.004 0.000 1.210 181 L HN 0.430 nan 8.230 nan 0.000 0.465 182 D N -0.372 120.029 120.400 0.002 0.000 2.123 182 D HA -0.087 4.553 4.640 0.000 0.000 0.200 182 D C 0.699 177.000 176.300 0.003 0.000 0.976 182 D CA 0.781 54.783 54.000 0.002 0.000 0.831 182 D CB 0.203 41.003 40.800 0.001 0.000 0.974 182 D HN 0.534 nan 8.370 nan 0.000 0.469 183 E N 0.968 121.169 120.200 0.003 0.000 2.502 183 E HA 0.022 4.373 4.350 0.000 0.000 0.261 183 E C -0.141 176.461 176.600 0.004 0.000 0.974 183 E CA 0.289 56.691 56.400 0.003 0.000 0.936 183 E CB 0.510 30.212 29.700 0.003 0.000 0.926 183 E HN 0.135 nan 8.360 nan 0.000 0.459 184 T N 1.240 115.796 114.554 0.004 0.000 2.940 184 T HA 0.604 4.954 4.350 0.000 0.000 0.288 184 T C -0.490 174.213 174.700 0.005 0.000 1.045 184 T CA -0.984 61.119 62.100 0.005 0.000 1.018 184 T CB 1.623 70.495 68.868 0.005 0.000 1.151 184 T HN 0.582 nan 8.240 nan 0.000 0.529 185 E N -0.701 119.503 120.200 0.005 0.000 2.433 185 E HA 0.623 4.973 4.350 0.000 0.000 0.278 185 E C -3.257 173.345 176.600 0.004 0.000 0.976 185 E CA -2.521 53.882 56.400 0.004 0.000 0.793 185 E CB 1.189 30.891 29.700 0.004 0.000 1.311 185 E HN 0.316 nan 8.360 nan 0.000 0.460 186 P HA 0.107 nan 4.420 nan 0.000 0.275 186 P C -0.758 176.544 177.300 0.002 0.000 1.266 186 P CA -0.662 62.440 63.100 0.003 0.000 0.793 186 P CB 0.393 32.095 31.700 0.002 0.000 1.074 187 L N 1.851 123.075 121.223 0.001 0.000 2.421 187 L HA 0.374 4.715 4.340 0.000 0.000 0.263 187 L C -1.960 174.909 176.870 -0.003 0.000 1.122 187 L CA -2.289 52.550 54.840 -0.001 0.000 0.804 187 L CB -0.368 41.690 42.059 -0.001 0.000 1.150 187 L HN 0.308 nan 8.230 nan 0.000 0.457 188 P HA 0.104 nan 4.420 nan 0.000 0.252 188 P C -0.902 176.394 177.300 -0.006 0.000 1.727 188 P CA -0.129 62.968 63.100 -0.005 0.000 1.134 188 P CB 0.037 31.733 31.700 -0.007 0.000 1.876 189 V N 3.526 123.438 119.914 -0.004 0.000 2.385 189 V HA 0.161 4.281 4.120 0.000 0.000 0.269 189 V C 1.247 177.340 176.094 -0.003 0.000 1.043 189 V CA 0.171 62.468 62.300 -0.004 0.000 0.906 189 V CB 1.029 32.851 31.823 -0.002 0.000 0.995 189 V HN 0.369 nan 8.190 nan 0.000 0.467 190 E N 2.889 123.087 120.200 -0.004 0.000 2.514 190 E HA 0.244 4.594 4.350 0.000 0.000 0.215 190 E C 0.081 176.682 176.600 0.001 0.000 0.946 190 E CA 0.003 56.402 56.400 -0.002 0.000 1.038 190 E CB 1.068 30.764 29.700 -0.006 0.000 1.069 190 E HN 0.568 nan 8.360 nan 0.000 0.503 191 K N 0.633 121.033 120.400 0.001 0.000 2.480 191 K HA 0.526 4.847 4.320 0.000 0.000 0.258 191 K C -1.010 175.592 176.600 0.004 0.000 0.990 191 K CA -0.644 55.647 56.287 0.007 0.000 0.857 191 K CB 2.212 34.716 32.500 0.007 0.000 1.384 191 K HN -0.144 nan 8.250 nan 0.000 0.446 192 I N 3.375 123.950 120.570 0.008 0.000 2.778 192 I HA 0.211 4.381 4.170 0.000 0.000 0.285 192 I C -2.249 173.863 176.117 -0.008 0.000 1.236 192 I CA -1.857 59.443 61.300 -0.001 0.000 1.089 192 I CB 1.035 39.034 38.000 -0.003 0.000 1.601 192 I HN 0.198 nan 8.210 nan 0.000 0.573 193 P HA 0.117 nan 4.420 nan 0.000 0.271 193 P C -0.493 176.785 177.300 -0.037 0.000 1.216 193 P CA 0.078 63.163 63.100 -0.026 0.000 0.771 193 P CB 1.972 33.658 31.700 -0.022 0.000 0.864 194 V N 5.716 125.596 119.914 -0.056 0.000 2.525 194 V HA 0.323 4.443 4.120 0.000 0.000 0.299 194 V C -2.365 173.690 176.094 -0.064 0.000 1.034 194 V CA -2.039 60.225 62.300 -0.061 0.000 0.863 194 V CB 2.220 33.996 31.823 -0.077 0.000 0.999 194 V HN 0.483 nan 8.190 nan 0.000 0.423 195 P HA 0.383 nan 4.420 nan 0.000 0.285 195 P C -0.928 176.367 177.300 -0.008 0.000 1.259 195 P CA -0.251 62.832 63.100 -0.029 0.000 0.794 195 P CB 1.320 33.012 31.700 -0.012 0.000 0.940 196 V N 3.575 123.487 119.914 -0.003 0.000 2.495 196 V HA 0.474 4.594 4.120 0.000 0.000 0.298 196 V C 0.137 176.197 176.094 -0.057 0.000 1.031 196 V CA -0.138 62.165 62.300 0.004 0.000 0.871 196 V CB 2.018 33.848 31.823 0.012 0.000 0.988 196 V HN 0.499 nan 8.190 nan 0.000 0.432 197 T N 5.242 119.676 114.554 -0.201 0.000 2.824 197 T HA 0.709 5.059 4.350 0.000 0.000 0.282 197 T C -0.989 173.494 174.700 -0.362 0.000 0.993 197 T CA -0.149 61.871 62.100 -0.133 0.000 0.967 197 T CB 0.861 69.703 68.868 -0.044 0.000 0.960 197 T HN 0.287 nan 8.240 nan 0.000 0.441 198 F N 1.483 121.450 119.950 0.028 0.000 2.508 198 F HA 0.722 5.249 4.527 0.000 0.000 0.325 198 F C 0.446 176.311 175.800 0.110 0.000 1.090 198 F CA -1.238 56.803 58.000 0.069 0.000 0.945 198 F CB 1.357 40.438 39.000 0.136 0.000 1.156 198 F HN 0.596 nan 8.300 nan 0.000 0.463 199 A N 2.754 125.708 122.820 0.225 0.000 2.290 199 A HA 0.540 4.860 4.320 0.000 0.000 0.310 199 A C -0.413 177.269 177.584 0.163 0.000 1.202 199 A CA -0.788 51.352 52.037 0.172 0.000 0.837 199 A CB 0.640 19.676 19.000 0.060 0.000 1.139 199 A HN 0.768 nan 8.150 nan 0.000 0.509 200 K N 3.158 123.632 120.400 0.123 0.000 2.248 200 K HA 0.552 4.872 4.320 0.000 0.000 0.281 200 K C -1.279 175.251 176.600 -0.117 0.000 1.054 200 K CA -0.104 56.138 56.287 -0.075 0.000 0.903 200 K CB 0.260 32.496 32.500 -0.440 0.000 1.077 200 K HN 0.638 nan 8.250 nan 0.000 0.474 201 I N 5.419 125.913 120.570 -0.128 0.000 2.411 201 I HA 0.270 4.440 4.170 0.000 0.000 0.284 201 I C 0.873 176.907 176.117 -0.138 0.000 1.012 201 I CA -0.520 60.705 61.300 -0.124 0.000 1.119 201 I CB 1.291 39.219 38.000 -0.120 0.000 1.261 201 I HN 1.063 nan 8.210 nan 0.000 0.448 202 G N 6.210 114.937 108.800 -0.123 0.000 2.629 202 G HA2 -0.342 3.618 3.960 0.000 0.000 0.313 202 G HA3 -0.342 3.618 3.960 0.000 0.000 0.313 202 G C 0.534 175.352 174.900 -0.137 0.000 1.217 202 G CA 0.400 45.432 45.100 -0.114 0.000 0.994 202 G HN 0.619 nan 8.290 nan 0.000 0.549 203 N N 1.132 119.760 118.700 -0.121 0.000 2.279 203 N HA 0.393 5.133 4.740 0.000 0.000 0.226 203 N C -0.069 175.357 175.510 -0.140 0.000 1.126 203 N CA 0.286 53.263 53.050 -0.121 0.000 0.846 203 N CB 0.177 38.612 38.487 -0.087 0.000 1.050 203 N HN 0.490 nan 8.380 nan 0.000 0.502 204 I N 1.070 121.535 120.570 -0.175 0.000 2.498 204 I HA 0.295 4.465 4.170 0.000 0.000 0.290 204 I C -0.527 175.463 176.117 -0.213 0.000 1.032 204 I CA -0.645 60.511 61.300 -0.241 0.000 1.073 204 I CB 2.193 39.969 38.000 -0.372 0.000 1.251 204 I HN -0.301 nan 8.210 nan 0.000 0.426 205 L N 6.500 127.635 121.223 -0.146 0.000 2.325 205 L HA 0.650 4.991 4.340 0.000 0.000 0.279 205 L C -0.599 176.314 176.870 0.073 0.000 1.054 205 L CA -0.891 53.982 54.840 0.055 0.000 0.804 205 L CB 1.781 43.987 42.059 0.244 0.000 1.200 205 L HN 0.270 nan 8.230 nan 0.000 0.436 206 V N 3.396 123.388 119.914 0.131 0.000 2.623 206 V HA 0.302 4.422 4.120 0.000 0.000 0.304 206 V C -0.244 175.893 176.094 0.071 0.000 1.054 206 V CA -0.530 61.804 62.300 0.057 0.000 0.882 206 V CB 2.954 34.699 31.823 -0.130 0.000 1.002 206 V HN 0.507 nan 8.190 nan 0.000 0.424 207 V N 5.320 125.223 119.914 -0.018 0.000 2.834 207 V HA 0.408 4.528 4.120 0.000 0.000 0.301 207 V C 0.455 176.264 176.094 -0.475 0.000 1.066 207 V CA 0.575 62.611 62.300 -0.440 0.000 1.052 207 V CB 1.352 32.841 31.823 -0.557 0.000 1.021 207 V HN 1.169 nan 8.190 nan 0.000 0.480 208 D N 3.753 123.765 120.400 -0.646 0.000 3.082 208 D HA -0.111 4.530 4.640 0.000 0.000 0.234 208 D C -2.500 173.631 176.300 -0.281 0.000 1.159 208 D CA 0.383 54.023 54.000 -0.599 0.000 0.875 208 D CB -0.244 39.889 40.800 -1.112 0.000 0.946 208 D HN 0.494 nan 8.370 nan 0.000 0.411 209 P HA 0.158 nan 4.420 nan 0.000 0.276 209 P C 0.104 177.378 177.300 -0.043 0.000 1.235 209 P CA -0.423 62.633 63.100 -0.074 0.000 0.772 209 P CB 1.222 32.905 31.700 -0.028 0.000 0.871 210 S N 3.383 119.063 115.700 -0.034 0.000 2.641 210 S HA 0.151 4.621 4.470 0.000 0.000 0.261 210 S C 1.510 176.101 174.600 -0.015 0.000 1.257 210 S CA -0.752 57.437 58.200 -0.017 0.000 0.983 210 S CB 0.074 63.263 63.200 -0.020 0.000 0.990 210 S HN 0.429 nan 8.310 nan 0.000 0.572 211 L N 0.196 121.395 121.223 -0.041 0.000 2.042 211 L HA -0.147 4.193 4.340 0.000 0.000 0.210 211 L C 1.928 178.763 176.870 -0.059 0.000 1.076 211 L CA 1.927 56.715 54.840 -0.087 0.000 0.749 211 L CB -0.697 41.241 42.059 -0.202 0.000 0.893 211 L HN 0.722 nan 8.230 nan 0.000 0.432 212 D N -0.191 120.180 120.400 -0.047 0.000 2.144 212 D HA -0.209 4.431 4.640 0.000 0.000 0.199 212 D C 2.046 178.335 176.300 -0.019 0.000 0.984 212 D CA 1.227 55.210 54.000 -0.029 0.000 0.834 212 D CB 0.065 40.857 40.800 -0.014 0.000 0.955 212 D HN 0.467 nan 8.370 nan 0.000 0.465 213 E N 0.459 120.647 120.200 -0.020 0.000 2.107 213 E HA -0.099 4.251 4.350 0.000 0.000 0.191 213 E C 1.970 178.564 176.600 -0.009 0.000 0.982 213 E CA 0.523 56.910 56.400 -0.021 0.000 0.809 213 E CB 0.060 29.743 29.700 -0.028 0.000 0.756 213 E HN 0.352 nan 8.360 nan 0.000 0.459 214 E N 0.669 120.871 120.200 0.003 0.000 2.153 214 E HA -0.172 4.178 4.350 0.000 0.000 0.194 214 E C 2.066 178.677 176.600 0.017 0.000 0.988 214 E CA 0.646 57.061 56.400 0.026 0.000 0.811 214 E CB -0.052 29.683 29.700 0.059 0.000 0.746 214 E HN 0.248 nan 8.360 nan 0.000 0.466 215 L N 0.489 121.711 121.223 -0.001 0.000 2.127 215 L HA -0.138 4.203 4.340 0.000 0.000 0.211 215 L C 2.348 179.216 176.870 -0.004 0.000 1.089 215 L CA 0.877 55.715 54.840 -0.005 0.000 0.757 215 L CB -0.287 41.760 42.059 -0.019 0.000 0.899 215 L HN 0.183 nan 8.230 nan 0.000 0.434 216 V N -3.546 116.363 119.914 -0.008 0.000 3.528 216 V HA 0.172 4.292 4.120 0.000 0.000 0.294 216 V C 0.933 177.014 176.094 -0.022 0.000 1.404 216 V CA -0.454 61.838 62.300 -0.014 0.000 1.065 216 V CB -0.248 31.564 31.823 -0.018 0.000 0.904 216 V HN 0.275 nan 8.190 nan 0.000 0.435 217 M N -0.844 118.748 119.600 -0.014 0.000 2.226 217 M HA 0.394 4.874 4.480 0.000 0.000 0.324 217 M C 0.526 176.809 176.300 -0.027 0.000 1.112 217 M CA 0.353 55.641 55.300 -0.020 0.000 1.176 217 M CB 0.353 32.958 32.600 0.009 0.000 1.430 217 M HN -0.016 nan 8.290 nan 0.000 0.462 218 D N 0.931 121.295 120.400 -0.060 0.000 2.162 218 D HA 0.232 4.872 4.640 0.000 0.000 0.205 218 D C 0.832 177.098 176.300 -0.056 0.000 0.964 218 D CA 1.315 55.267 54.000 -0.079 0.000 0.847 218 D CB 0.514 41.227 40.800 -0.146 0.000 0.988 218 D HN 0.860 nan 8.370 nan 0.000 0.480 219 G N -0.467 108.308 108.800 -0.041 0.000 2.548 219 G HA2 0.468 4.428 3.960 0.000 0.000 0.301 219 G HA3 0.468 4.428 3.960 0.000 0.000 0.301 219 G C -1.683 173.380 174.900 0.271 0.000 1.349 219 G CA -0.584 44.569 45.100 0.087 0.000 0.792 219 G HN 0.033 nan 8.290 nan 0.000 0.481 220 K N -0.994 119.689 120.400 0.473 0.000 2.551 220 K HA 0.733 5.053 4.320 0.000 0.000 0.269 220 K C -2.114 174.620 176.600 0.223 0.000 0.949 220 K CA -0.850 55.670 56.287 0.388 0.000 0.849 220 K CB 2.724 35.340 32.500 0.192 0.000 1.411 220 K HN 0.654 nan 8.250 nan 0.000 0.432 221 I N 1.834 122.449 120.570 0.075 0.000 2.656 221 I HA 0.360 4.530 4.170 0.000 0.000 0.292 221 I C -1.568 174.574 176.117 0.041 0.000 1.144 221 I CA -0.299 60.903 61.300 -0.163 0.000 1.038 221 I CB 2.583 40.163 38.000 -0.699 0.000 1.244 221 I HN 0.649 nan 8.210 nan 0.000 0.420 222 T N 7.683 122.239 114.554 0.004 0.000 2.792 222 T HA 0.577 4.927 4.350 0.000 0.000 0.280 222 T C -0.560 174.148 174.700 0.013 0.000 0.990 222 T CA -0.368 61.757 62.100 0.042 0.000 0.960 222 T CB 1.109 69.985 68.868 0.013 0.000 0.939 222 T HN 0.215 nan 8.240 nan 0.000 0.439 223 I N 3.526 124.124 120.570 0.046 0.000 2.389 223 I HA 0.348 4.518 4.170 0.000 0.000 0.288 223 I C 0.302 176.379 176.117 -0.067 0.000 0.999 223 I CA -0.642 60.645 61.300 -0.022 0.000 1.129 223 I CB 1.205 39.194 38.000 -0.019 0.000 1.288 223 I HN 0.514 nan 8.210 nan 0.000 0.444 224 T N 5.150 119.647 114.554 -0.094 0.000 2.771 224 T HA 0.630 4.980 4.350 0.000 0.000 0.281 224 T C 0.317 174.915 174.700 -0.170 0.000 0.982 224 T CA -0.488 61.547 62.100 -0.109 0.000 0.978 224 T CB 1.470 70.301 68.868 -0.062 0.000 0.930 224 T HN 0.770 nan 8.240 nan 0.000 0.447 225 T N 0.058 114.474 114.554 -0.231 0.000 2.906 225 T HA 0.748 5.098 4.350 0.000 0.000 0.295 225 T C -1.031 173.596 174.700 -0.122 0.000 1.061 225 T CA -1.096 60.819 62.100 -0.309 0.000 1.000 225 T CB 1.931 70.245 68.868 -0.923 0.000 1.103 225 T HN 0.522 nan 8.240 nan 0.000 0.486 226 D N 0.290 120.694 120.400 0.007 0.000 2.592 226 D HA 0.379 5.020 4.640 0.000 0.000 0.259 226 D C 0.758 177.135 176.300 0.129 0.000 1.144 226 D CA -0.865 53.171 54.000 0.061 0.000 1.080 226 D CB 0.423 41.265 40.800 0.069 0.000 1.225 226 D HN 0.487 nan 8.370 nan 0.000 0.619 227 E N -1.286 118.975 120.200 0.101 0.000 2.333 227 E HA -0.064 4.286 4.350 0.000 0.000 0.198 227 E C 1.314 177.992 176.600 0.130 0.000 1.007 227 E CA 1.614 58.075 56.400 0.102 0.000 0.845 227 E CB -0.433 29.306 29.700 0.065 0.000 0.766 227 E HN 0.652 nan 8.360 nan 0.000 0.507 228 T N -3.643 111.017 114.554 0.178 0.000 3.105 228 T HA 0.344 4.694 4.350 0.000 0.000 0.253 228 T C 1.425 176.246 174.700 0.202 0.000 1.047 228 T CA 0.111 62.334 62.100 0.205 0.000 0.944 228 T CB 0.347 69.370 68.868 0.258 0.000 1.016 228 T HN 0.217 nan 8.240 nan 0.000 0.544 229 G N 1.005 109.937 108.800 0.220 0.000 2.147 229 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 229 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 229 G C -0.269 174.711 174.900 0.133 0.000 1.005 229 G CA 0.110 45.272 45.100 0.103 0.000 0.713 229 G HN 0.763 nan 8.290 nan 0.000 0.515 230 H N -1.030 118.242 119.070 0.337 0.000 2.533 230 H HA 0.690 5.246 4.556 0.000 0.000 0.343 230 H C 0.557 175.987 175.328 0.170 0.000 1.160 230 H CA -0.624 55.562 56.048 0.231 0.000 1.218 230 H CB 1.256 31.082 29.762 0.107 0.000 1.566 230 H HN 0.224 nan 8.280 nan 0.000 0.522 231 I N 1.385 122.091 120.570 0.227 0.000 2.331 231 I HA 0.119 4.289 4.170 0.000 0.000 0.292 231 I C 0.598 176.752 176.117 0.061 0.000 0.998 231 I CA -0.047 61.286 61.300 0.055 0.000 1.267 231 I CB 1.538 39.560 38.000 0.038 0.000 1.386 231 I HN 0.677 nan 8.210 nan 0.000 0.476 232 S N 3.606 119.312 115.700 0.009 0.000 2.540 232 S HA 0.647 5.117 4.470 0.000 0.000 0.222 232 S C 0.372 174.966 174.600 -0.010 0.000 1.008 232 S CA -0.099 58.106 58.200 0.008 0.000 0.939 232 S CB 0.582 63.783 63.200 0.001 0.000 0.865 232 S HN 0.740 nan 8.310 nan 0.000 0.499 233 A N 0.366 123.172 122.820 -0.024 0.000 2.605 233 A HA 0.713 5.033 4.320 0.000 0.000 0.294 233 A C -1.502 176.061 177.584 -0.034 0.000 1.062 233 A CA -0.633 51.389 52.037 -0.025 0.000 0.682 233 A CB 1.395 20.379 19.000 -0.026 0.000 1.278 233 A HN 0.461 nan 8.150 nan 0.000 0.410 234 V N 0.712 120.607 119.914 -0.032 0.000 2.888 234 V HA 0.774 4.894 4.120 0.000 0.000 0.309 234 V C -0.772 175.298 176.094 -0.041 0.000 1.114 234 V CA -0.358 61.916 62.300 -0.043 0.000 0.940 234 V CB 2.012 33.806 31.823 -0.049 0.000 1.021 234 V HN 1.051 nan 8.190 nan 0.000 0.426 235 Q N 3.117 122.888 119.800 -0.049 0.000 2.526 235 Q HA 0.314 4.654 4.340 0.000 0.000 0.238 235 Q C -0.891 175.073 176.000 -0.060 0.000 0.866 235 Q CA -0.407 55.372 55.803 -0.040 0.000 0.801 235 Q CB 1.430 30.155 28.738 -0.021 0.000 1.380 235 Q HN 0.639 nan 8.270 nan 0.000 0.446 236 K N 2.289 122.639 120.400 -0.083 0.000 2.416 236 K HA 0.297 4.617 4.320 0.000 0.000 0.283 236 K C -0.887 175.723 176.600 0.016 0.000 1.037 236 K CA 0.396 56.635 56.287 -0.081 0.000 0.995 236 K CB 0.420 32.879 32.500 -0.069 0.000 0.938 236 K HN 0.785 nan 8.250 nan 0.000 0.475 237 S N 3.030 118.766 115.700 0.061 0.000 2.634 237 S HA 0.582 5.052 4.470 0.000 0.000 0.296 237 S C -0.928 173.734 174.600 0.104 0.000 1.104 237 S CA -0.755 57.486 58.200 0.068 0.000 0.920 237 S CB 1.813 65.042 63.200 0.049 0.000 1.111 237 S HN 0.707 nan 8.310 nan 0.000 0.493 238 E N -0.447 119.800 120.200 0.078 0.000 6.574 238 E HA -0.152 4.198 4.350 0.000 0.000 0.171 238 E C 0.544 177.193 176.600 0.081 0.000 1.464 238 E CA 1.167 57.612 56.400 0.074 0.000 2.498 238 E CB -1.695 28.053 29.700 0.079 0.000 1.837 238 E HN 1.053 nan 8.360 nan 0.000 0.466 239 G N -0.671 108.166 108.800 0.062 0.000 2.666 239 G HA2 0.577 4.537 3.960 0.000 0.000 0.207 239 G HA3 0.577 4.537 3.960 0.000 0.000 0.207 239 G C 0.650 175.577 174.900 0.045 0.000 1.481 239 G CA 1.006 46.135 45.100 0.048 0.000 1.071 239 G HN 1.358 nan 8.290 nan 0.000 0.572 240 G N -2.031 106.767 108.800 -0.003 0.000 2.796 240 G HA2 0.434 4.394 3.960 0.000 0.000 0.226 240 G HA3 0.434 4.394 3.960 0.000 0.000 0.226 240 G C -0.150 174.725 174.900 -0.042 0.000 1.381 240 G CA 0.189 45.246 45.100 -0.071 0.000 0.867 240 G HN 2.141 nan 8.290 nan 0.000 0.552 241 A N -0.891 121.836 122.820 -0.155 0.000 2.549 241 A HA 0.869 5.189 4.320 0.000 0.000 0.297 241 A C -0.972 176.480 177.584 -0.219 0.000 1.061 241 A CA -0.467 51.541 52.037 -0.048 0.000 0.690 241 A CB 1.263 20.244 19.000 -0.032 0.000 1.287 241 A HN 1.396 nan 8.150 nan 0.000 0.402 242 F N 1.398 121.345 119.950 -0.005 0.000 2.538 242 F HA 0.525 5.052 4.527 0.000 0.000 0.325 242 F C 0.629 176.422 175.800 -0.011 0.000 1.066 242 F CA -0.750 57.244 58.000 -0.010 0.000 0.946 242 F CB 1.918 40.914 39.000 -0.006 0.000 1.199 242 F HN 0.326 nan 8.300 nan 0.000 0.473 243 K N 2.491 122.982 120.400 0.152 0.000 2.154 243 K HA 0.180 4.500 4.320 0.000 0.000 0.264 243 K C 0.951 177.614 176.600 0.104 0.000 1.008 243 K CA -0.411 55.929 56.287 0.089 0.000 0.937 243 K CB 1.043 33.567 32.500 0.040 0.000 1.002 243 K HN 0.637 nan 8.250 nan 0.000 0.469 244 L N 2.471 123.734 121.223 0.066 0.000 2.079 244 L HA -0.214 4.127 4.340 0.000 0.000 0.210 244 L C 1.747 178.646 176.870 0.049 0.000 1.081 244 L CA 2.053 56.923 54.840 0.050 0.000 0.752 244 L CB -0.181 41.898 42.059 0.033 0.000 0.896 244 L HN 0.646 nan 8.230 nan 0.000 0.433 245 E N -0.261 119.968 120.200 0.048 0.000 2.274 245 E HA -0.230 4.120 4.350 0.000 0.000 0.194 245 E C 1.679 178.326 176.600 0.077 0.000 0.996 245 E CA 0.907 57.338 56.400 0.051 0.000 0.840 245 E CB -0.310 29.410 29.700 0.034 0.000 0.772 245 E HN 0.650 nan 8.360 nan 0.000 0.491 246 E N 1.068 121.321 120.200 0.088 0.000 2.072 246 E HA -0.075 4.275 4.350 0.000 0.000 0.190 246 E C 2.316 178.984 176.600 0.114 0.000 0.982 246 E CA 0.989 57.468 56.400 0.131 0.000 0.803 246 E CB 0.025 29.847 29.700 0.204 0.000 0.755 246 E HN 0.024 nan 8.360 nan 0.000 0.453 247 V N 1.536 121.483 119.914 0.056 0.000 2.255 247 V HA -0.348 3.773 4.120 0.000 0.000 0.247 247 V C 2.351 178.418 176.094 -0.045 0.000 1.051 247 V CA 1.990 64.258 62.300 -0.053 0.000 1.018 247 V CB -0.504 31.291 31.823 -0.047 0.000 0.641 247 V HN 0.316 nan 8.190 nan 0.000 0.445 248 M N -1.135 118.471 119.600 0.010 0.000 2.082 248 M HA -0.271 4.209 4.480 0.000 0.000 0.258 248 M C 2.262 178.569 176.300 0.013 0.000 1.069 248 M CA 2.679 57.990 55.300 0.019 0.000 1.102 248 M CB -0.792 31.831 32.600 0.039 0.000 1.336 248 M HN 0.494 nan 8.290 nan 0.000 0.404 249 Y N 0.997 121.255 120.300 -0.070 0.000 2.114 249 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 249 Y C 2.392 178.169 175.900 -0.206 0.000 1.165 249 Y CA 1.934 59.979 58.100 -0.093 0.000 1.148 249 Y CB -0.410 37.998 38.460 -0.087 0.000 0.972 249 Y HN 0.180 nan 8.280 nan 0.000 0.504 250 A N -0.442 122.118 122.820 -0.433 0.000 1.902 250 A HA -0.156 4.165 4.320 0.000 0.000 0.217 250 A C 2.330 179.660 177.584 -0.423 0.000 1.181 250 A CA 2.010 53.507 52.037 -0.900 0.000 0.623 250 A CB -1.338 17.235 19.000 -0.712 0.000 0.818 250 A HN 0.381 nan 8.150 nan 0.000 0.443 251 V N 0.008 119.811 119.914 -0.186 0.000 2.295 251 V HA -0.280 3.840 4.120 0.000 0.000 0.246 251 V C 2.577 178.748 176.094 0.128 0.000 1.049 251 V CA 2.442 64.737 62.300 -0.009 0.000 1.024 251 V CB -0.707 31.155 31.823 0.066 0.000 0.648 251 V HN 0.832 nan 8.190 nan 0.000 0.447 252 E N 0.007 120.234 120.200 0.044 0.000 2.051 252 E HA -0.221 4.129 4.350 0.000 0.000 0.192 252 E C 2.150 178.789 176.600 0.064 0.000 0.991 252 E CA 2.004 58.456 56.400 0.087 0.000 0.799 252 E CB -0.227 29.465 29.700 -0.013 0.000 0.748 252 E HN 0.605 nan 8.360 nan 0.000 0.449 253 T N 0.693 115.168 114.554 -0.132 0.000 2.821 253 T HA -0.103 4.247 4.350 0.000 0.000 0.267 253 T C 1.874 176.685 174.700 0.185 0.000 1.046 253 T CA 1.095 63.171 62.100 -0.040 0.000 1.139 253 T CB -0.425 68.280 68.868 -0.272 0.000 0.871 253 T HN 0.382 nan 8.240 nan 0.000 0.454 254 A N 1.294 124.259 122.820 0.241 0.000 1.884 254 A HA -0.149 4.171 4.320 0.000 0.000 0.219 254 A C 1.994 179.592 177.584 0.024 0.000 1.197 254 A CA 1.742 53.874 52.037 0.157 0.000 0.637 254 A CB -1.263 17.766 19.000 0.048 0.000 0.827 254 A HN 0.496 nan 8.150 nan 0.000 0.450 255 F N -0.228 119.744 119.950 0.037 0.000 2.216 255 F HA -0.154 4.373 4.527 0.000 0.000 0.300 255 F C 2.384 178.190 175.800 0.010 0.000 1.085 255 F CA 2.014 60.021 58.000 0.011 0.000 1.326 255 F CB -0.009 38.985 39.000 -0.010 0.000 1.027 255 F HN 0.238 nan 8.300 nan 0.000 0.497 256 K N 0.327 120.852 120.400 0.209 0.000 2.044 256 K HA -0.123 4.197 4.320 0.000 0.000 0.204 256 K C 2.084 178.734 176.600 0.083 0.000 1.049 256 K CA 0.972 57.335 56.287 0.127 0.000 0.945 256 K CB 0.061 32.625 32.500 0.107 0.000 0.724 256 K HN -0.005 nan 8.250 nan 0.000 0.440 257 K N 0.332 120.784 120.400 0.086 0.000 2.103 257 K HA -0.042 4.278 4.320 0.000 0.000 0.204 257 K C 2.127 178.695 176.600 -0.053 0.000 1.052 257 K CA 1.053 57.364 56.287 0.040 0.000 0.945 257 K CB -0.130 32.449 32.500 0.131 0.000 0.722 257 K HN 0.208 nan 8.250 nan 0.000 0.443 258 A N 1.627 124.427 122.820 -0.032 0.000 1.933 258 A HA -0.203 4.117 4.320 0.000 0.000 0.218 258 A C 2.142 179.700 177.584 -0.045 0.000 1.175 258 A CA 1.780 53.775 52.037 -0.071 0.000 0.628 258 A CB -0.322 18.628 19.000 -0.084 0.000 0.814 258 A HN 0.238 nan 8.150 nan 0.000 0.444 259 E N 0.430 120.634 120.200 0.006 0.000 2.106 259 E HA -0.145 4.205 4.350 0.000 0.000 0.192 259 E C 1.855 178.447 176.600 -0.014 0.000 0.984 259 E CA 1.642 58.051 56.400 0.016 0.000 0.806 259 E CB -0.335 29.396 29.700 0.051 0.000 0.750 259 E HN 0.716 nan 8.360 nan 0.000 0.458 260 E N -0.154 120.030 120.200 -0.028 0.000 2.110 260 E HA -0.135 4.216 4.350 0.000 0.000 0.193 260 E C 2.153 178.701 176.600 -0.086 0.000 0.988 260 E CA 1.098 57.471 56.400 -0.044 0.000 0.804 260 E CB -0.103 29.573 29.700 -0.041 0.000 0.745 260 E HN 0.369 nan 8.360 nan 0.000 0.458 261 I N 0.429 120.917 120.570 -0.137 0.000 2.286 261 I HA -0.199 3.971 4.170 0.000 0.000 0.245 261 I C 2.628 178.686 176.117 -0.098 0.000 1.104 261 I CA 0.728 61.927 61.300 -0.169 0.000 1.397 261 I CB -0.225 37.616 38.000 -0.265 0.000 1.072 261 I HN 0.012 nan 8.210 nan 0.000 0.417 262 R N 1.746 122.205 120.500 -0.068 0.000 2.096 262 R HA -0.197 4.143 4.340 0.000 0.000 0.240 262 R C 2.265 178.547 176.300 -0.030 0.000 1.139 262 R CA 1.661 57.738 56.100 -0.039 0.000 0.952 262 R CB -0.085 30.203 30.300 -0.019 0.000 0.854 262 R HN 0.233 nan 8.270 nan 0.000 0.436 263 K N 0.035 120.419 120.400 -0.027 0.000 2.074 263 K HA -0.189 4.131 4.320 0.000 0.000 0.209 263 K C 2.071 178.657 176.600 -0.024 0.000 1.048 263 K CA 1.734 58.009 56.287 -0.020 0.000 0.926 263 K CB -0.238 32.253 32.500 -0.016 0.000 0.713 263 K HN 0.247 nan 8.250 nan 0.000 0.444 264 L N 0.657 121.858 121.223 -0.037 0.000 2.056 264 L HA -0.154 4.187 4.340 0.000 0.000 0.207 264 L C 2.370 179.223 176.870 -0.028 0.000 1.078 264 L CA 0.965 55.785 54.840 -0.034 0.000 0.749 264 L CB -0.428 41.601 42.059 -0.050 0.000 0.901 264 L HN 0.141 nan 8.230 nan 0.000 0.433 265 I N -0.566 119.984 120.570 -0.034 0.000 2.118 265 I HA -0.329 3.841 4.170 0.000 0.000 0.241 265 I C 2.394 178.502 176.117 -0.015 0.000 1.070 265 I CA 1.142 62.427 61.300 -0.025 0.000 1.327 265 I CB -0.307 37.677 38.000 -0.028 0.000 1.034 265 I HN 0.212 nan 8.210 nan 0.000 0.405 266 L N 0.512 121.727 121.223 -0.014 0.000 2.083 266 L HA -0.205 4.135 4.340 0.000 0.000 0.209 266 L C 2.484 179.350 176.870 -0.006 0.000 1.083 266 L CA 1.735 56.570 54.840 -0.008 0.000 0.752 266 L CB -1.296 40.759 42.059 -0.006 0.000 0.899 266 L HN 0.348 nan 8.230 nan 0.000 0.433 267 E N -0.503 119.692 120.200 -0.008 0.000 2.051 267 E HA -0.211 4.139 4.350 0.000 0.000 0.192 267 E C 2.216 178.814 176.600 -0.004 0.000 0.991 267 E CA 1.322 57.719 56.400 -0.006 0.000 0.799 267 E CB 0.056 29.752 29.700 -0.007 0.000 0.748 267 E HN 0.411 nan 8.360 nan 0.000 0.449 268 A N 0.401 123.217 122.820 -0.006 0.000 1.902 268 A HA -0.145 4.175 4.320 0.000 0.000 0.217 268 A C 2.427 180.010 177.584 -0.002 0.000 1.181 268 A CA 1.514 53.549 52.037 -0.003 0.000 0.623 268 A CB -0.741 18.257 19.000 -0.004 0.000 0.818 268 A HN 0.240 nan 8.150 nan 0.000 0.443 269 V N 0.217 120.130 119.914 -0.003 0.000 2.261 269 V HA -0.214 3.906 4.120 0.000 0.000 0.246 269 V C 2.616 178.710 176.094 -0.000 0.000 1.047 269 V CA 2.192 64.491 62.300 -0.001 0.000 1.015 269 V CB -0.688 31.134 31.823 -0.002 0.000 0.642 269 V HN 0.509 nan 8.190 nan 0.000 0.446 270 E N 0.026 120.226 120.200 -0.001 0.000 2.110 270 E HA -0.234 4.117 4.350 0.000 0.000 0.193 270 E C 2.189 178.789 176.600 0.001 0.000 0.988 270 E CA 1.198 57.599 56.400 0.000 0.000 0.804 270 E CB -0.310 29.390 29.700 -0.000 0.000 0.745 270 E HN 0.574 nan 8.360 nan 0.000 0.458 271 K N 0.565 120.965 120.400 0.001 0.000 2.097 271 K HA -0.077 4.243 4.320 0.000 0.000 0.206 271 K C 1.926 178.527 176.600 0.002 0.000 1.049 271 K CA 1.199 57.487 56.287 0.001 0.000 0.933 271 K CB -0.035 32.466 32.500 0.001 0.000 0.717 271 K HN 0.052 nan 8.250 nan 0.000 0.442 272 A N 1.155 123.976 122.820 0.002 0.000 2.119 272 A HA -0.087 4.233 4.320 0.000 0.000 0.217 272 A C 1.514 179.100 177.584 0.002 0.000 1.153 272 A CA 1.067 53.105 52.037 0.002 0.000 0.692 272 A CB -0.156 18.846 19.000 0.003 0.000 0.799 272 A HN 0.319 nan 8.150 nan 0.000 0.458 273 K N -0.447 119.954 120.400 0.002 0.000 2.459 273 K HA 0.046 4.367 4.320 0.000 0.000 0.193 273 K C 0.813 177.414 176.600 0.002 0.000 1.030 273 K CA 0.018 56.306 56.287 0.002 0.000 1.026 273 K CB 0.043 32.544 32.500 0.002 0.000 0.809 273 K HN 0.431 nan 8.250 nan 0.000 0.504 274 Q N 0.000 119.801 119.800 0.002 0.000 2.315 274 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 274 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 274 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 274 Q HN 0.000 nan 8.270 nan 0.000 0.481