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 1i33_1_D DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 P HA 0.153 nan 4.420 nan 0.000 0.258 2 P C 0.016 177.299 177.300 -0.029 0.000 1.172 2 P CA 0.427 63.504 63.100 -0.038 0.000 0.762 2 P CB 0.145 31.829 31.700 -0.027 0.000 0.764 3 I N 3.598 124.127 120.570 -0.068 0.000 2.598 3 I HA -0.014 4.157 4.170 0.000 0.000 0.284 3 I C 0.992 177.102 176.117 -0.012 0.000 1.140 3 I CA 0.033 61.287 61.300 -0.076 0.000 1.420 3 I CB 0.241 38.109 38.000 -0.220 0.000 1.387 3 I HN 0.083 nan 8.210 nan 0.000 0.553 4 K N 7.423 127.864 120.400 0.070 0.000 2.219 4 K HA 0.305 4.625 4.320 0.000 0.000 0.280 4 K C -0.445 176.211 176.600 0.092 0.000 1.104 4 K CA -0.272 56.066 56.287 0.086 0.000 0.925 4 K CB 0.638 33.194 32.500 0.093 0.000 1.261 4 K HN 0.522 nan 8.250 nan 0.000 0.445 5 V N -0.913 119.029 119.914 0.048 0.000 2.769 5 V HA 0.950 5.070 4.120 0.000 0.000 0.312 5 V C 0.296 176.378 176.094 -0.021 0.000 1.058 5 V CA -0.916 61.388 62.300 0.005 0.000 0.952 5 V CB 1.939 33.753 31.823 -0.015 0.000 1.019 5 V HN 0.592 nan 8.190 nan 0.000 0.445 6 G N 2.929 111.633 108.800 -0.159 0.000 2.524 6 G HA2 0.703 4.663 3.960 0.000 0.000 0.310 6 G HA3 0.703 4.663 3.960 0.000 0.000 0.310 6 G C -1.246 173.581 174.900 -0.121 0.000 1.279 6 G CA -0.770 44.250 45.100 -0.133 0.000 0.974 6 G HN 0.650 nan 8.290 nan 0.000 0.484 7 I N 1.809 122.428 120.570 0.082 0.000 2.382 7 I HA 0.246 4.416 4.170 0.000 0.000 0.286 7 I C -0.608 175.653 176.117 0.239 0.000 1.002 7 I CA -1.184 60.186 61.300 0.117 0.000 1.135 7 I CB 1.291 39.393 38.000 0.169 0.000 1.288 7 I HN 0.414 nan 8.210 nan 0.000 0.448 8 N N 5.073 123.919 118.700 0.244 0.000 2.462 8 N HA 0.568 5.308 4.740 0.000 0.000 0.242 8 N C -0.023 175.665 175.510 0.298 0.000 1.010 8 N CA 0.240 53.508 53.050 0.363 0.000 0.939 8 N CB 0.820 39.608 38.487 0.501 0.000 1.127 8 N HN 0.876 nan 8.380 nan 0.000 0.509 9 G N 2.880 111.843 108.800 0.271 0.000 3.380 9 G HA2 -0.151 3.809 3.960 0.000 0.000 0.685 9 G HA3 -0.151 3.809 3.960 0.000 0.000 0.685 9 G C -0.992 174.054 174.900 0.243 0.000 1.136 9 G CA -0.843 44.398 45.100 0.235 0.000 1.011 9 G HN 0.446 nan 8.290 nan 0.000 0.471 10 F N 3.684 123.620 119.950 -0.023 0.000 2.732 10 F HA 0.565 5.092 4.527 0.000 0.000 0.312 10 F C 1.095 176.842 175.800 -0.088 0.000 1.240 10 F CA -0.028 57.877 58.000 -0.158 0.000 1.211 10 F CB 0.270 38.978 39.000 -0.487 0.000 1.331 10 F HN 0.676 nan 8.300 nan 0.000 0.537 11 G N 0.832 109.595 108.800 -0.062 0.000 2.736 11 G HA2 0.197 4.157 3.960 0.000 0.000 0.229 11 G HA3 0.197 4.157 3.960 0.000 0.000 0.229 11 G C 1.018 175.852 174.900 -0.111 0.000 1.380 11 G CA -0.380 44.697 45.100 -0.039 0.000 1.040 11 G HN 0.078 nan 8.290 nan 0.000 0.568 12 R N -0.676 119.813 120.500 -0.018 0.000 2.115 12 R HA -0.127 4.213 4.340 0.000 0.000 0.239 12 R C 2.527 178.822 176.300 -0.008 0.000 1.133 12 R CA 1.176 57.278 56.100 0.003 0.000 0.935 12 R CB -1.012 29.327 30.300 0.066 0.000 0.853 12 R HN 0.482 nan 8.270 nan 0.000 0.433 13 I N -0.213 120.374 120.570 0.028 0.000 2.099 13 I HA -0.187 3.983 4.170 0.000 0.000 0.239 13 I C 2.468 178.579 176.117 -0.010 0.000 1.066 13 I CA 1.754 63.089 61.300 0.058 0.000 1.324 13 I CB -2.064 35.996 38.000 0.102 0.000 1.037 13 I HN 0.233 nan 8.210 nan 0.000 0.401 14 G N 1.161 109.928 108.800 -0.055 0.000 2.628 14 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 14 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 14 G C 1.871 176.593 174.900 -0.296 0.000 1.240 14 G CA 0.978 46.015 45.100 -0.105 0.000 0.792 14 G HN 0.326 nan 8.290 nan 0.000 0.593 15 R N -0.755 119.332 120.500 -0.689 0.000 2.094 15 R HA -0.101 4.239 4.340 0.000 0.000 0.239 15 R C 2.832 179.036 176.300 -0.158 0.000 1.137 15 R CA 1.699 57.401 56.100 -0.663 0.000 0.943 15 R CB -0.495 29.452 30.300 -0.588 0.000 0.850 15 R HN 0.284 nan 8.270 nan 0.000 0.433 16 M N 0.318 119.858 119.600 -0.101 0.000 2.113 16 M HA -0.205 4.275 4.480 0.000 0.000 0.255 16 M C 2.455 178.676 176.300 -0.133 0.000 1.073 16 M CA 1.694 56.966 55.300 -0.047 0.000 1.091 16 M CB -0.970 31.640 32.600 0.018 0.000 1.309 16 M HN 0.039 nan 8.290 nan 0.000 0.407 17 V N -0.145 119.707 119.914 -0.103 0.000 2.287 17 V HA -0.290 3.831 4.120 0.000 0.000 0.248 17 V C 2.213 178.239 176.094 -0.114 0.000 1.053 17 V CA 2.050 64.263 62.300 -0.144 0.000 1.027 17 V CB -0.990 30.789 31.823 -0.074 0.000 0.646 17 V HN 0.295 nan 8.190 nan 0.000 0.447 18 F N 1.133 121.011 119.950 -0.121 0.000 2.065 18 F HA -0.258 4.269 4.527 0.000 0.000 0.298 18 F C 2.599 178.314 175.800 -0.143 0.000 1.112 18 F CA 2.130 60.091 58.000 -0.065 0.000 1.212 18 F CB -0.580 38.492 39.000 0.120 0.000 0.975 18 F HN 0.181 nan 8.300 nan 0.000 0.476 19 Q N -0.038 119.668 119.800 -0.157 0.000 2.135 19 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 19 Q C 2.436 178.223 176.000 -0.356 0.000 0.981 19 Q CA 1.458 57.152 55.803 -0.182 0.000 0.856 19 Q CB -0.587 28.220 28.738 0.115 0.000 0.902 19 Q HN 0.562 nan 8.270 nan 0.000 0.425 20 A N 1.050 123.557 122.820 -0.522 0.000 1.902 20 A HA -0.175 4.145 4.320 0.000 0.000 0.217 20 A C 2.033 179.232 177.584 -0.642 0.000 1.181 20 A CA 1.123 52.639 52.037 -0.868 0.000 0.623 20 A CB -0.578 17.792 19.000 -1.051 0.000 0.818 20 A HN 0.287 nan 8.150 nan 0.000 0.443 21 I N -0.386 119.872 120.570 -0.521 0.000 2.090 21 I HA -0.338 3.832 4.170 0.000 0.000 0.236 21 I C 2.600 178.440 176.117 -0.461 0.000 1.064 21 I CA 1.421 62.455 61.300 -0.443 0.000 1.324 21 I CB -0.879 36.879 38.000 -0.404 0.000 1.044 21 I HN 0.387 nan 8.210 nan 0.000 0.399 22 C N 0.716 119.617 119.300 -0.666 0.000 2.385 22 C HA -0.260 4.200 4.460 0.000 0.000 0.275 22 C C 2.596 177.373 174.990 -0.357 0.000 1.207 22 C CA 1.384 59.984 59.018 -0.697 0.000 1.760 22 C CB -1.257 25.673 27.740 -1.349 0.000 2.051 22 C HN 0.583 nan 8.230 nan 0.000 0.467 23 D N -0.021 120.253 120.400 -0.210 0.000 2.158 23 D HA -0.170 4.471 4.640 0.000 0.000 0.197 23 D C 2.155 178.454 176.300 -0.001 0.000 0.995 23 D CA 1.318 55.342 54.000 0.040 0.000 0.846 23 D CB -0.245 40.616 40.800 0.101 0.000 0.941 23 D HN 0.588 nan 8.370 nan 0.000 0.456 24 Q N -1.135 118.600 119.800 -0.109 0.000 2.444 24 Q HA 0.149 4.489 4.340 0.000 0.000 0.206 24 Q C 1.105 177.056 176.000 -0.081 0.000 0.948 24 Q CA 0.470 56.229 55.803 -0.073 0.000 0.946 24 Q CB 0.428 29.098 28.738 -0.115 0.000 1.027 24 Q HN 0.421 nan 8.270 nan 0.000 0.513 25 G N 0.755 109.492 108.800 -0.105 0.000 2.198 25 G HA2 -0.248 3.713 3.960 0.000 0.000 0.260 25 G HA3 -0.248 3.713 3.960 0.000 0.000 0.260 25 G C 0.350 175.176 174.900 -0.124 0.000 1.025 25 G CA 0.139 45.181 45.100 -0.097 0.000 0.769 25 G HN 0.269 nan 8.290 nan 0.000 0.507 26 L N -0.418 120.704 121.223 -0.169 0.000 2.477 26 L HA 0.453 4.793 4.340 0.000 0.000 0.220 26 L C 1.574 178.315 176.870 -0.215 0.000 1.106 26 L CA -0.275 54.461 54.840 -0.173 0.000 0.851 26 L CB -0.154 41.797 42.059 -0.180 0.000 0.994 26 L HN 0.450 nan 8.230 nan 0.000 0.462 27 I N 0.884 121.296 120.570 -0.263 0.000 2.742 27 I HA 0.296 4.466 4.170 0.000 0.000 0.287 27 I C 1.438 177.354 176.117 -0.335 0.000 1.186 27 I CA 1.047 62.157 61.300 -0.318 0.000 1.417 27 I CB -0.167 37.634 38.000 -0.332 0.000 1.377 27 I HN 0.420 nan 8.210 nan 0.000 0.556 28 G N 3.966 112.439 108.800 -0.545 0.000 2.900 28 G HA2 -0.422 3.539 3.960 0.000 0.000 0.223 28 G HA3 -0.422 3.539 3.960 0.000 0.000 0.223 28 G C 0.926 175.693 174.900 -0.221 0.000 1.293 28 G CA 1.101 45.909 45.100 -0.487 0.000 0.792 28 G HN 0.928 nan 8.290 nan 0.000 0.527 29 T N -1.473 112.984 114.554 -0.163 0.000 2.612 29 T HA 0.178 4.528 4.350 0.000 0.000 0.251 29 T C 1.841 176.478 174.700 -0.105 0.000 1.090 29 T CA 1.868 63.906 62.100 -0.104 0.000 1.198 29 T CB -0.324 68.493 68.868 -0.084 0.000 0.878 29 T HN 0.339 nan 8.240 nan 0.000 0.401 30 E N 1.238 121.368 120.200 -0.116 0.000 2.016 30 E HA 0.173 4.523 4.350 0.000 0.000 0.190 30 E C 0.943 177.465 176.600 -0.130 0.000 0.985 30 E CA 0.662 56.995 56.400 -0.113 0.000 0.802 30 E CB -0.133 29.499 29.700 -0.114 0.000 0.762 30 E HN 0.594 nan 8.360 nan 0.000 0.448 31 I N 1.761 122.236 120.570 -0.159 0.000 2.412 31 I HA 0.136 4.307 4.170 0.000 0.000 0.296 31 I C -0.061 175.952 176.117 -0.174 0.000 0.987 31 I CA -0.574 60.633 61.300 -0.154 0.000 1.180 31 I CB 1.469 39.373 38.000 -0.160 0.000 1.340 31 I HN -0.164 nan 8.210 nan 0.000 0.455 32 D N 6.664 127.006 120.400 -0.097 0.000 2.460 32 D HA 0.200 4.841 4.640 0.000 0.000 0.232 32 D C -0.757 175.617 176.300 0.123 0.000 1.079 32 D CA -0.390 53.587 54.000 -0.038 0.000 0.864 32 D CB 1.533 42.366 40.800 0.055 0.000 1.048 32 D HN 0.101 nan 8.370 nan 0.000 0.523 33 V N 5.278 125.326 119.914 0.223 0.000 2.370 33 V HA 0.005 4.126 4.120 0.000 0.000 0.257 33 V C 1.829 178.078 176.094 0.257 0.000 1.064 33 V CA -0.363 62.085 62.300 0.247 0.000 0.975 33 V CB 0.820 32.852 31.823 0.349 0.000 1.067 33 V HN 0.422 nan 8.190 nan 0.000 0.485 34 V N 3.897 123.912 119.914 0.169 0.000 2.307 34 V HA 0.071 4.192 4.120 0.000 0.000 0.245 34 V C 1.034 177.172 176.094 0.072 0.000 1.045 34 V CA 1.888 64.261 62.300 0.122 0.000 1.024 34 V CB -0.518 31.383 31.823 0.131 0.000 0.651 34 V HN 0.974 nan 8.190 nan 0.000 0.449 35 A N -0.894 121.981 122.820 0.092 0.000 2.597 35 A HA 0.654 4.974 4.320 0.000 0.000 0.292 35 A C -1.085 176.517 177.584 0.029 0.000 1.057 35 A CA 0.037 52.092 52.037 0.030 0.000 0.674 35 A CB 1.564 20.596 19.000 0.054 0.000 1.278 35 A HN 0.746 nan 8.150 nan 0.000 0.416 36 V N -0.956 118.883 119.914 -0.125 0.000 2.667 36 V HA 0.932 5.052 4.120 0.000 0.000 0.308 36 V C -0.521 175.532 176.094 -0.069 0.000 1.048 36 V CA -0.766 61.424 62.300 -0.183 0.000 0.928 36 V CB 1.406 32.775 31.823 -0.757 0.000 1.004 36 V HN 0.991 nan 8.190 nan 0.000 0.444 37 V N 3.331 123.277 119.914 0.053 0.000 2.540 37 V HA 0.741 4.861 4.120 0.000 0.000 0.302 37 V C -0.547 175.633 176.094 0.143 0.000 1.035 37 V CA -0.111 62.241 62.300 0.086 0.000 0.873 37 V CB 1.394 33.283 31.823 0.109 0.000 0.992 37 V HN 1.176 nan 8.190 nan 0.000 0.428 38 D N 2.856 123.354 120.400 0.163 0.000 2.694 38 D HA 0.212 4.852 4.640 0.000 0.000 0.260 38 D C 0.583 177.006 176.300 0.204 0.000 1.250 38 D CA -0.540 53.594 54.000 0.223 0.000 0.763 38 D CB 1.980 42.971 40.800 0.318 0.000 1.311 38 D HN 0.292 nan 8.370 nan 0.000 0.420 39 M N 0.089 119.803 119.600 0.191 0.000 2.521 39 M HA -0.066 4.414 4.480 0.000 0.000 0.260 39 M C 0.993 177.372 176.300 0.131 0.000 1.068 39 M CA 1.226 56.611 55.300 0.141 0.000 1.060 39 M CB -1.128 31.549 32.600 0.128 0.000 1.398 39 M HN 0.195 nan 8.290 nan 0.000 0.473 40 S N -0.423 115.394 115.700 0.195 0.000 2.570 40 S HA 0.480 4.950 4.470 0.000 0.000 0.286 40 S C 0.570 175.230 174.600 0.099 0.000 1.099 40 S CA -0.487 57.781 58.200 0.114 0.000 0.913 40 S CB 1.723 64.975 63.200 0.088 0.000 1.085 40 S HN 0.376 nan 8.310 nan 0.000 0.480 41 T N -0.095 114.430 114.554 -0.050 0.000 3.145 41 T HA 0.281 4.631 4.350 0.000 0.000 0.281 41 T C 0.188 174.737 174.700 -0.251 0.000 1.003 41 T CA -0.393 61.656 62.100 -0.085 0.000 0.901 41 T CB -0.403 68.449 68.868 -0.027 0.000 1.112 41 T HN 0.444 nan 8.240 nan 0.000 0.535 42 N N 2.115 120.593 118.700 -0.370 0.000 2.454 42 N HA 0.248 4.988 4.740 0.000 0.000 0.285 42 N C 1.456 176.686 175.510 -0.468 0.000 1.233 42 N CA 0.345 53.204 53.050 -0.317 0.000 1.036 42 N CB 0.681 39.041 38.487 -0.212 0.000 1.423 42 N HN 0.482 nan 8.380 nan 0.000 0.495 43 A N 3.877 126.539 122.820 -0.265 0.000 1.978 43 A HA -0.175 4.146 4.320 0.000 0.000 0.220 43 A C 1.920 179.510 177.584 0.011 0.000 1.170 43 A CA 1.274 53.247 52.037 -0.107 0.000 0.636 43 A CB -0.232 18.768 19.000 0.001 0.000 0.810 43 A HN 0.762 nan 8.150 nan 0.000 0.448 44 E N -1.536 118.674 120.200 0.016 0.000 2.058 44 E HA -0.242 4.108 4.350 0.000 0.000 0.194 44 E C 1.929 178.652 176.600 0.206 0.000 0.997 44 E CA 1.587 58.050 56.400 0.105 0.000 0.801 44 E CB -0.385 29.362 29.700 0.078 0.000 0.746 44 E HN 0.766 nan 8.360 nan 0.000 0.450 45 Y N 0.989 121.293 120.300 0.006 0.000 2.097 45 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 45 Y C 2.062 178.164 175.900 0.335 0.000 1.152 45 Y CA 1.310 59.483 58.100 0.122 0.000 1.136 45 Y CB -0.489 37.969 38.460 -0.004 0.000 0.975 45 Y HN -0.042 nan 8.280 nan 0.000 0.498 46 F N -0.093 119.980 119.950 0.204 0.000 2.091 46 F HA -0.238 4.289 4.527 0.000 0.000 0.299 46 F C 2.707 178.597 175.800 0.151 0.000 1.103 46 F CA 1.009 59.110 58.000 0.168 0.000 1.228 46 F CB -1.721 37.405 39.000 0.210 0.000 0.984 46 F HN 0.143 nan 8.300 nan 0.000 0.477 47 A N -0.661 122.368 122.820 0.348 0.000 1.883 47 A HA -0.284 4.036 4.320 0.000 0.000 0.217 47 A C 2.178 179.882 177.584 0.201 0.000 1.186 47 A CA 1.762 53.954 52.037 0.257 0.000 0.624 47 A CB -1.616 17.513 19.000 0.215 0.000 0.822 47 A HN 0.458 nan 8.150 nan 0.000 0.444 48 Y N 0.429 120.805 120.300 0.127 0.000 2.097 48 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 48 Y C 2.461 178.415 175.900 0.089 0.000 1.152 48 Y CA 2.427 60.609 58.100 0.137 0.000 1.136 48 Y CB -0.698 37.852 38.460 0.150 0.000 0.975 48 Y HN 0.433 nan 8.280 nan 0.000 0.498 49 Q N -0.615 119.095 119.800 -0.150 0.000 2.234 49 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 49 Q C 2.167 178.097 176.000 -0.117 0.000 0.980 49 Q CA 1.915 57.586 55.803 -0.219 0.000 0.869 49 Q CB -0.131 28.517 28.738 -0.150 0.000 0.912 49 Q HN 0.610 nan 8.270 nan 0.000 0.436 50 M N -0.690 118.903 119.600 -0.012 0.000 2.357 50 M HA -0.057 4.423 4.480 0.000 0.000 0.266 50 M C 1.708 177.961 176.300 -0.079 0.000 1.095 50 M CA 0.984 56.318 55.300 0.057 0.000 1.156 50 M CB 0.133 32.883 32.600 0.250 0.000 1.365 50 M HN -0.068 nan 8.290 nan 0.000 0.447 51 K N -0.329 119.942 120.400 -0.214 0.000 2.365 51 K HA -0.036 4.284 4.320 0.000 0.000 0.199 51 K C -0.175 175.961 176.600 -0.775 0.000 1.045 51 K CA 0.712 56.710 56.287 -0.482 0.000 0.962 51 K CB 0.110 32.283 32.500 -0.545 0.000 0.759 51 K HN 0.358 nan 8.250 nan 0.000 0.469 52 H N -0.126 118.819 119.070 -0.208 0.000 2.924 52 H HA 0.209 4.766 4.556 0.000 0.000 0.333 52 H C -1.342 173.885 175.328 -0.168 0.000 0.979 52 H CA -0.690 55.234 56.048 -0.206 0.000 1.326 52 H CB 1.493 31.073 29.762 -0.303 0.000 1.600 52 H HN -0.010 nan 8.280 nan 0.000 0.520 53 D N 2.177 122.581 120.400 0.008 0.000 2.593 53 D HA 0.133 4.773 4.640 0.000 0.000 0.251 53 D C 0.691 176.985 176.300 -0.010 0.000 1.140 53 D CA -0.411 53.596 54.000 0.012 0.000 0.855 53 D CB 1.941 42.778 40.800 0.061 0.000 1.267 53 D HN 0.408 nan 8.370 nan 0.000 0.532 54 T N 1.927 116.474 114.554 -0.012 0.000 2.759 54 T HA -0.088 4.262 4.350 0.000 0.000 0.269 54 T C 1.783 176.427 174.700 -0.092 0.000 1.042 54 T CA 0.981 63.063 62.100 -0.030 0.000 1.140 54 T CB 0.333 69.197 68.868 -0.007 0.000 0.864 54 T HN 0.292 nan 8.240 nan 0.000 0.455 55 V N 0.058 119.872 119.914 -0.166 0.000 2.672 55 V HA 0.019 4.139 4.120 0.000 0.000 0.242 55 V C 2.093 177.900 176.094 -0.478 0.000 1.059 55 V CA 0.922 63.015 62.300 -0.344 0.000 1.081 55 V CB -0.266 31.262 31.823 -0.491 0.000 0.752 55 V HN 0.505 nan 8.190 nan 0.000 0.472 56 H N -0.072 118.918 119.070 -0.134 0.000 2.562 56 H HA 0.402 4.959 4.556 0.000 0.000 0.267 56 H C 1.339 176.539 175.328 -0.214 0.000 0.959 56 H CA 0.960 56.857 56.048 -0.252 0.000 1.204 56 H CB 0.602 30.183 29.762 -0.301 0.000 1.430 56 H HN 0.487 nan 8.280 nan 0.000 0.545 57 G N 1.203 109.969 108.800 -0.057 0.000 2.545 57 G HA2 -0.247 3.714 3.960 0.000 0.000 0.216 57 G HA3 -0.247 3.714 3.960 0.000 0.000 0.216 57 G C -0.469 174.394 174.900 -0.062 0.000 1.314 57 G CA -0.543 44.520 45.100 -0.062 0.000 0.906 57 G HN 0.328 nan 8.290 nan 0.000 0.563 58 R N 1.784 122.234 120.500 -0.084 0.000 2.357 58 R HA 0.575 4.915 4.340 0.000 0.000 0.296 58 R C -1.488 174.699 176.300 -0.188 0.000 1.052 58 R CA -0.846 55.170 56.100 -0.139 0.000 0.988 58 R CB 0.764 30.994 30.300 -0.116 0.000 1.025 58 R HN 0.580 nan 8.270 nan 0.000 0.469 59 P HA 0.072 nan 4.420 nan 0.000 0.274 59 P C -0.786 176.221 177.300 -0.488 0.000 1.237 59 P CA -0.268 62.509 63.100 -0.538 0.000 0.793 59 P CB 0.813 31.808 31.700 -1.175 0.000 0.977 60 K N 0.949 121.153 120.400 -0.327 0.000 2.522 60 K HA 0.090 4.410 4.320 0.000 0.000 0.194 60 K C 0.472 177.054 176.600 -0.029 0.000 1.026 60 K CA 0.328 56.554 56.287 -0.101 0.000 1.119 60 K CB -0.809 31.718 32.500 0.044 0.000 0.856 60 K HN 0.591 nan 8.250 nan 0.000 0.513 61 Y N -1.777 118.527 120.300 0.008 0.000 2.662 61 Y HA 0.535 5.085 4.550 0.000 0.000 0.335 61 Y C 0.113 176.025 175.900 0.019 0.000 1.066 61 Y CA -1.697 56.409 58.100 0.010 0.000 1.116 61 Y CB 0.314 38.774 38.460 -0.000 0.000 1.308 61 Y HN -0.109 nan 8.280 nan 0.000 0.502 62 T N -0.174 114.516 114.554 0.226 0.000 2.767 62 T HA 0.705 5.055 4.350 0.000 0.000 0.284 62 T C -0.941 173.899 174.700 0.232 0.000 0.973 62 T CA -0.647 61.542 62.100 0.149 0.000 0.996 62 T CB 0.908 69.838 68.868 0.104 0.000 0.927 62 T HN 0.628 nan 8.240 nan 0.000 0.456 63 V N 3.273 123.304 119.914 0.194 0.000 2.495 63 V HA 0.669 4.790 4.120 0.000 0.000 0.298 63 V C -0.109 176.078 176.094 0.156 0.000 1.031 63 V CA -0.720 61.716 62.300 0.226 0.000 0.871 63 V CB 1.503 33.495 31.823 0.282 0.000 0.988 63 V HN 1.066 nan 8.190 nan 0.000 0.432 64 E N 2.970 123.259 120.200 0.148 0.000 2.383 64 E HA 0.796 5.146 4.350 0.000 0.000 0.275 64 E C -1.224 175.442 176.600 0.110 0.000 0.918 64 E CA -0.785 55.685 56.400 0.117 0.000 0.764 64 E CB 2.473 32.229 29.700 0.093 0.000 1.252 64 E HN 0.801 nan 8.360 nan 0.000 0.449 65 A N 2.147 125.025 122.820 0.096 0.000 2.324 65 A HA 0.735 5.055 4.320 0.000 0.000 0.330 65 A C -0.492 177.123 177.584 0.052 0.000 1.165 65 A CA -0.338 51.745 52.037 0.077 0.000 0.813 65 A CB 1.054 20.102 19.000 0.079 0.000 1.197 65 A HN 0.590 nan 8.150 nan 0.000 0.484 66 V N -0.771 119.164 119.914 0.036 0.000 3.182 66 V HA 0.706 4.826 4.120 0.000 0.000 0.308 66 V C -0.926 175.174 176.094 0.010 0.000 1.240 66 V CA -1.222 61.092 62.300 0.023 0.000 1.063 66 V CB 1.711 33.547 31.823 0.022 0.000 1.076 66 V HN 0.818 nan 8.190 nan 0.000 0.446 67 K N 0.913 121.316 120.400 0.005 0.000 2.182 67 K HA 0.492 4.812 4.320 0.000 0.000 0.262 67 K C 1.129 177.726 176.600 -0.004 0.000 0.957 67 K CA 0.119 56.405 56.287 -0.002 0.000 0.842 67 K CB 1.891 34.390 32.500 -0.002 0.000 1.099 67 K HN 0.923 nan 8.250 nan 0.000 0.438 68 S N 0.623 116.317 115.700 -0.009 0.000 2.382 68 S HA -0.074 4.396 4.470 0.000 0.000 0.228 68 S C 0.586 175.181 174.600 -0.008 0.000 1.027 68 S CA 0.497 58.690 58.200 -0.011 0.000 0.991 68 S CB 0.049 63.240 63.200 -0.015 0.000 0.823 68 S HN 0.411 nan 8.310 nan 0.000 0.469 69 S N 2.209 117.904 115.700 -0.008 0.000 2.571 69 S HA 0.460 4.930 4.470 0.000 0.000 0.284 69 S C -2.426 172.171 174.600 -0.005 0.000 1.128 69 S CA -1.251 56.946 58.200 -0.006 0.000 0.970 69 S CB 2.277 65.472 63.200 -0.007 0.000 1.039 69 S HN 0.142 nan 8.310 nan 0.000 0.485 70 P HA -0.098 nan 4.420 nan 0.000 0.231 70 P C 0.800 178.098 177.300 -0.003 0.000 1.154 70 P CA 0.920 64.019 63.100 -0.001 0.000 0.762 70 P CB -0.054 31.646 31.700 0.000 0.000 0.790 71 S N -0.040 115.657 115.700 -0.005 0.000 2.387 71 S HA -0.020 4.450 4.470 0.000 0.000 0.226 71 S C 1.348 175.944 174.600 -0.008 0.000 1.026 71 S CA 0.495 58.691 58.200 -0.006 0.000 0.972 71 S CB -1.105 62.091 63.200 -0.007 0.000 0.814 71 S HN 0.218 nan 8.310 nan 0.000 0.477 72 V N 2.537 122.446 119.914 -0.009 0.000 2.843 72 V HA 0.195 4.316 4.120 0.000 0.000 0.305 72 V C 1.579 177.666 176.094 -0.012 0.000 1.065 72 V CA -0.373 61.919 62.300 -0.012 0.000 1.116 72 V CB 0.661 32.475 31.823 -0.015 0.000 0.968 72 V HN 0.352 nan 8.190 nan 0.000 0.487 73 E N 3.299 123.490 120.200 -0.015 0.000 2.076 73 E HA -0.035 4.315 4.350 0.000 0.000 0.190 73 E C 0.902 177.493 176.600 -0.016 0.000 0.979 73 E CA 1.467 57.858 56.400 -0.015 0.000 0.807 73 E CB -0.722 28.968 29.700 -0.017 0.000 0.761 73 E HN 1.005 nan 8.360 nan 0.000 0.454 74 T N -1.193 113.348 114.554 -0.022 0.000 2.841 74 T HA 0.752 5.102 4.350 0.000 0.000 0.283 74 T C 0.084 174.768 174.700 -0.027 0.000 1.000 74 T CA -0.433 61.652 62.100 -0.026 0.000 0.977 74 T CB 1.944 70.789 68.868 -0.039 0.000 0.979 74 T HN 0.379 nan 8.240 nan 0.000 0.446 75 A N 2.953 125.761 122.820 -0.019 0.000 2.632 75 A HA 0.304 4.624 4.320 0.000 0.000 0.229 75 A C 0.955 178.520 177.584 -0.032 0.000 1.047 75 A CA 0.471 52.500 52.037 -0.015 0.000 0.754 75 A CB -0.195 18.806 19.000 0.002 0.000 0.969 75 A HN 1.043 nan 8.150 nan 0.000 0.509 76 D N -0.220 120.166 120.400 -0.024 0.000 2.651 76 D HA 0.300 4.940 4.640 0.000 0.000 0.280 76 D C -0.661 175.629 176.300 -0.017 0.000 1.496 76 D CA 0.001 53.983 54.000 -0.030 0.000 0.792 76 D CB -0.517 40.267 40.800 -0.028 0.000 1.144 76 D HN 0.239 nan 8.370 nan 0.000 0.470 77 V N 0.714 120.624 119.914 -0.006 0.000 2.808 77 V HA 0.381 4.501 4.120 0.000 0.000 0.308 77 V C -1.079 175.025 176.094 0.017 0.000 1.099 77 V CA -0.829 61.468 62.300 -0.006 0.000 0.920 77 V CB 2.388 34.203 31.823 -0.013 0.000 1.014 77 V HN 0.011 nan 8.190 nan 0.000 0.425 78 L N 4.417 125.647 121.223 0.011 0.000 2.309 78 L HA 0.676 5.016 4.340 0.000 0.000 0.282 78 L C -0.248 176.657 176.870 0.058 0.000 1.036 78 L CA -0.154 54.717 54.840 0.052 0.000 0.806 78 L CB 1.918 43.993 42.059 0.027 0.000 1.220 78 L HN 0.477 nan 8.230 nan 0.000 0.429 79 V N 4.643 124.616 119.914 0.099 0.000 2.325 79 V HA 0.426 4.546 4.120 0.000 0.000 0.280 79 V C -0.401 175.788 176.094 0.159 0.000 1.016 79 V CA -0.720 61.640 62.300 0.101 0.000 0.818 79 V CB 1.617 33.484 31.823 0.074 0.000 1.019 79 V HN 0.403 nan 8.190 nan 0.000 0.434 80 V N 4.827 124.859 119.914 0.196 0.000 2.370 80 V HA 0.436 4.556 4.120 0.000 0.000 0.283 80 V C 0.730 176.910 176.094 0.143 0.000 1.023 80 V CA -0.720 61.697 62.300 0.196 0.000 0.857 80 V CB 1.300 33.244 31.823 0.200 0.000 0.985 80 V HN 0.959 nan 8.190 nan 0.000 0.443 81 N N 4.364 123.142 118.700 0.129 0.000 2.701 81 N HA -0.257 4.484 4.740 0.000 0.000 0.250 81 N C 1.244 176.812 175.510 0.097 0.000 1.046 81 N CA 1.592 54.700 53.050 0.097 0.000 0.733 81 N CB -0.916 37.604 38.487 0.054 0.000 0.973 81 N HN 1.416 nan 8.380 nan 0.000 0.541 82 G N -1.186 107.678 108.800 0.107 0.000 2.454 82 G HA2 -0.377 3.583 3.960 0.000 0.000 0.225 82 G HA3 -0.377 3.583 3.960 0.000 0.000 0.225 82 G C 0.021 174.991 174.900 0.117 0.000 1.138 82 G CA 0.568 45.725 45.100 0.096 0.000 0.667 82 G HN 0.797 nan 8.290 nan 0.000 0.512 83 H N 2.444 121.539 119.070 0.042 0.000 3.001 83 H HA 0.527 5.083 4.556 0.000 0.000 0.334 83 H C 0.906 176.270 175.328 0.060 0.000 1.034 83 H CA 0.511 56.586 56.048 0.045 0.000 1.420 83 H CB 0.294 30.080 29.762 0.041 0.000 1.405 83 H HN 0.415 nan 8.280 nan 0.000 0.593 84 R N 4.763 125.025 120.500 -0.396 0.000 2.265 84 R HA 0.306 4.646 4.340 0.000 0.000 0.319 84 R C -0.733 175.377 176.300 -0.317 0.000 1.006 84 R CA -0.816 55.132 56.100 -0.253 0.000 0.880 84 R CB 0.753 30.951 30.300 -0.170 0.000 1.077 84 R HN 0.483 nan 8.270 nan 0.000 0.454 85 I N 3.254 123.742 120.570 -0.136 0.000 2.406 85 I HA 0.222 4.392 4.170 0.000 0.000 0.290 85 I C 0.107 176.166 176.117 -0.096 0.000 0.999 85 I CA -0.561 60.672 61.300 -0.111 0.000 1.124 85 I CB 1.489 39.421 38.000 -0.114 0.000 1.289 85 I HN 0.131 nan 8.210 nan 0.000 0.441 86 K N 3.828 124.181 120.400 -0.078 0.000 2.218 86 K HA 0.349 4.669 4.320 0.000 0.000 0.276 86 K C -0.902 175.660 176.600 -0.063 0.000 1.022 86 K CA -0.288 55.966 56.287 -0.055 0.000 0.946 86 K CB 1.224 33.703 32.500 -0.034 0.000 1.000 86 K HN 0.603 nan 8.250 nan 0.000 0.468 87 C N 3.922 123.202 119.300 -0.034 0.000 2.185 87 C HA 0.223 4.684 4.460 0.000 0.000 0.357 87 C C 0.561 175.552 174.990 0.001 0.000 1.053 87 C CA -1.001 58.018 59.018 0.001 0.000 1.552 87 C CB -0.833 26.943 27.740 0.060 0.000 1.679 87 C HN 0.383 nan 8.230 nan 0.000 0.453 88 V N 3.008 122.909 119.914 -0.022 0.000 2.924 88 V HA 0.130 4.250 4.120 0.000 0.000 0.305 88 V C 0.484 176.569 176.094 -0.015 0.000 1.073 88 V CA -0.068 62.206 62.300 -0.044 0.000 1.098 88 V CB 0.839 32.597 31.823 -0.109 0.000 1.000 88 V HN 0.689 nan 8.190 nan 0.000 0.484 89 K N 3.151 123.534 120.400 -0.027 0.000 2.237 89 K HA 0.530 4.850 4.320 0.000 0.000 0.270 89 K C 0.036 176.632 176.600 -0.007 0.000 1.015 89 K CA 0.237 56.523 56.287 -0.002 0.000 0.949 89 K CB 0.836 33.329 32.500 -0.013 0.000 0.976 89 K HN 0.855 nan 8.250 nan 0.000 0.472 90 A N 3.505 126.348 122.820 0.037 0.000 2.366 90 A HA 0.300 4.621 4.320 0.000 0.000 0.249 90 A C -0.558 177.046 177.584 0.033 0.000 1.084 90 A CA -0.197 51.874 52.037 0.057 0.000 0.794 90 A CB 0.306 19.371 19.000 0.109 0.000 1.034 90 A HN 0.702 nan 8.150 nan 0.000 0.491 91 Q N -0.395 119.430 119.800 0.042 0.000 2.458 91 Q HA 0.384 4.724 4.340 0.000 0.000 0.282 91 Q C 0.713 176.762 176.000 0.082 0.000 1.106 91 Q CA -0.815 55.002 55.803 0.023 0.000 0.814 91 Q CB 1.689 30.401 28.738 -0.042 0.000 1.425 91 Q HN 0.832 nan 8.270 nan 0.000 0.437 92 R N 0.366 120.906 120.500 0.065 0.000 2.062 92 R HA -0.017 4.323 4.340 0.000 0.000 0.229 92 R C 0.425 176.802 176.300 0.128 0.000 1.128 92 R CA 0.886 57.054 56.100 0.113 0.000 0.960 92 R CB 0.069 30.412 30.300 0.071 0.000 0.855 92 R HN 0.509 nan 8.270 nan 0.000 0.432 93 N N 0.361 119.065 118.700 0.007 0.000 2.392 93 N HA 0.141 4.882 4.740 0.000 0.000 0.283 93 N C -2.245 173.128 175.510 -0.227 0.000 1.003 93 N CA -2.028 50.959 53.050 -0.105 0.000 0.892 93 N CB 1.946 40.389 38.487 -0.073 0.000 1.193 93 N HN -0.300 nan 8.380 nan 0.000 0.487 94 P HA -0.160 nan 4.420 nan 0.000 0.217 94 P C 0.584 177.746 177.300 -0.229 0.000 1.148 94 P CA 1.447 64.229 63.100 -0.530 0.000 0.834 94 P CB 0.155 31.155 31.700 -1.167 0.000 0.783 95 A N -0.526 122.182 122.820 -0.187 0.000 2.121 95 A HA -0.154 4.167 4.320 0.000 0.000 0.218 95 A C 1.589 179.127 177.584 -0.077 0.000 1.154 95 A CA 1.423 53.412 52.037 -0.081 0.000 0.679 95 A CB -0.967 17.991 19.000 -0.070 0.000 0.795 95 A HN 0.121 nan 8.150 nan 0.000 0.458 96 D N -0.204 120.131 120.400 -0.107 0.000 2.319 96 D HA 0.152 4.792 4.640 0.000 0.000 0.230 96 D C 0.077 176.281 176.300 -0.161 0.000 1.094 96 D CA 0.237 54.175 54.000 -0.103 0.000 0.856 96 D CB 0.064 40.815 40.800 -0.081 0.000 0.915 96 D HN 0.387 nan 8.370 nan 0.000 0.517 97 L N 2.121 123.200 121.223 -0.240 0.000 2.312 97 L HA 0.223 4.563 4.340 0.000 0.000 0.281 97 L C -1.610 175.010 176.870 -0.417 0.000 1.070 97 L CA -1.688 52.864 54.840 -0.480 0.000 0.805 97 L CB 1.383 42.879 42.059 -0.940 0.000 1.174 97 L HN -0.274 nan 8.230 nan 0.000 0.434 98 P HA -0.043 nan 4.420 nan 0.000 0.246 98 P C 0.651 177.914 177.300 -0.062 0.000 1.686 98 P CA 0.115 63.110 63.100 -0.176 0.000 0.867 98 P CB -0.193 31.420 31.700 -0.144 0.000 1.733 99 W N 0.766 122.074 121.300 0.013 0.000 2.338 99 W HA -0.135 4.525 4.660 0.000 0.000 0.304 99 W C 2.515 179.034 176.519 -0.001 0.000 1.212 99 W CA 0.888 58.238 57.345 0.008 0.000 1.264 99 W CB -0.937 28.532 29.460 0.014 0.000 1.142 99 W HN 0.142 nan 8.180 nan 0.000 0.512 100 G N 0.457 109.394 108.800 0.229 0.000 2.414 100 G HA2 -0.289 3.671 3.960 0.000 0.000 0.215 100 G HA3 -0.289 3.671 3.960 0.000 0.000 0.215 100 G C 1.380 176.333 174.900 0.088 0.000 1.188 100 G CA 1.214 46.389 45.100 0.125 0.000 0.783 100 G HN 0.233 nan 8.290 nan 0.000 0.537 101 K N 0.141 120.578 120.400 0.063 0.000 2.152 101 K HA 0.030 4.350 4.320 0.000 0.000 0.206 101 K C 2.305 178.935 176.600 0.050 0.000 1.048 101 K CA 0.956 57.265 56.287 0.037 0.000 0.933 101 K CB -0.259 32.246 32.500 0.008 0.000 0.721 101 K HN 0.360 nan 8.250 nan 0.000 0.447 102 L N -0.375 120.898 121.223 0.084 0.000 2.341 102 L HA 0.085 4.426 4.340 0.000 0.000 0.214 102 L C 1.134 178.070 176.870 0.111 0.000 1.115 102 L CA 0.689 55.589 54.840 0.101 0.000 0.820 102 L CB -0.004 42.149 42.059 0.156 0.000 0.944 102 L HN 0.628 nan 8.230 nan 0.000 0.452 103 G N 0.363 109.233 108.800 0.117 0.000 2.165 103 G HA2 -0.209 3.752 3.960 0.000 0.000 0.226 103 G HA3 -0.209 3.752 3.960 0.000 0.000 0.226 103 G C -0.095 174.866 174.900 0.101 0.000 1.035 103 G CA -0.107 45.048 45.100 0.092 0.000 0.744 103 G HN 0.067 nan 8.290 nan 0.000 0.501 104 V N 0.856 120.852 119.914 0.137 0.000 2.364 104 V HA 0.357 4.477 4.120 0.000 0.000 0.272 104 V C 0.844 176.918 176.094 -0.033 0.000 1.036 104 V CA -0.079 62.264 62.300 0.071 0.000 0.880 104 V CB 1.497 33.383 31.823 0.106 0.000 0.991 104 V HN 0.271 nan 8.190 nan 0.000 0.460 105 D N 2.507 122.888 120.400 -0.031 0.000 2.269 105 D HA 0.044 4.684 4.640 0.000 0.000 0.220 105 D C -0.002 176.080 176.300 -0.363 0.000 0.962 105 D CA 1.302 55.217 54.000 -0.143 0.000 0.884 105 D CB 0.220 41.005 40.800 -0.025 0.000 1.023 105 D HN 0.531 nan 8.370 nan 0.000 0.484 106 Y N 0.740 120.933 120.300 -0.178 0.000 2.353 106 Y HA 0.414 4.964 4.550 0.000 0.000 0.340 106 Y C -0.004 175.684 175.900 -0.354 0.000 0.972 106 Y CA -0.694 57.278 58.100 -0.213 0.000 1.157 106 Y CB 1.673 40.046 38.460 -0.144 0.000 1.157 106 Y HN -0.368 nan 8.280 nan 0.000 0.495 107 V N 5.882 125.567 119.914 -0.382 0.000 2.384 107 V HA 0.337 4.457 4.120 0.000 0.000 0.287 107 V C 0.034 175.910 176.094 -0.364 0.000 1.020 107 V CA -0.919 61.008 62.300 -0.621 0.000 0.850 107 V CB 1.347 32.447 31.823 -1.204 0.000 0.987 107 V HN 0.614 nan 8.190 nan 0.000 0.436 108 I N 4.204 124.627 120.570 -0.244 0.000 2.322 108 I HA 0.242 4.412 4.170 0.000 0.000 0.292 108 I C 0.305 176.385 176.117 -0.061 0.000 1.060 108 I CA -0.190 61.045 61.300 -0.108 0.000 1.309 108 I CB 0.990 38.960 38.000 -0.049 0.000 1.415 108 I HN 0.594 nan 8.210 nan 0.000 0.492 109 E N 5.882 126.081 120.200 -0.002 0.000 2.001 109 E HA 0.156 4.506 4.350 0.000 0.000 0.279 109 E C 0.055 176.758 176.600 0.172 0.000 1.045 109 E CA -0.379 56.107 56.400 0.143 0.000 0.833 109 E CB 0.595 30.441 29.700 0.243 0.000 1.077 109 E HN 0.530 nan 8.360 nan 0.000 0.397 110 S N 1.492 117.301 115.700 0.182 0.000 2.809 110 S HA 0.053 4.524 4.470 0.000 0.000 0.248 110 S C 0.952 175.641 174.600 0.148 0.000 1.071 110 S CA 0.059 58.350 58.200 0.152 0.000 1.059 110 S CB -0.146 63.127 63.200 0.121 0.000 0.923 110 S HN 0.438 nan 8.310 nan 0.000 0.516 111 T N -2.608 112.051 114.554 0.175 0.000 3.035 111 T HA 0.420 4.771 4.350 0.000 0.000 0.259 111 T C 1.841 176.552 174.700 0.018 0.000 1.078 111 T CA 1.023 63.188 62.100 0.108 0.000 1.132 111 T CB -0.519 68.417 68.868 0.114 0.000 0.900 111 T HN 1.380 nan 8.240 nan 0.000 0.480 112 G N 1.377 110.191 108.800 0.024 0.000 2.179 112 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 112 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 112 G C 0.659 175.491 174.900 -0.112 0.000 0.977 112 G CA 0.396 45.488 45.100 -0.013 0.000 0.641 112 G HN 0.574 nan 8.290 nan 0.000 0.533 113 L N -0.869 120.172 121.223 -0.304 0.000 2.607 113 L HA 0.460 4.800 4.340 0.000 0.000 0.228 113 L C 0.431 176.830 176.870 -0.786 0.000 1.123 113 L CA 0.135 54.620 54.840 -0.591 0.000 0.890 113 L CB 0.096 41.640 42.059 -0.860 0.000 1.103 113 L HN 0.158 nan 8.230 nan 0.000 0.468 114 F N -1.045 118.951 119.950 0.077 0.000 2.576 114 F HA 0.144 4.671 4.527 0.000 0.000 0.365 114 F C 1.439 177.285 175.800 0.077 0.000 1.506 114 F CA -0.766 57.276 58.000 0.071 0.000 1.113 114 F CB -0.185 38.864 39.000 0.083 0.000 1.293 114 F HN -0.143 nan 8.300 nan 0.000 0.540 115 T N -4.305 110.342 114.554 0.154 0.000 3.194 115 T HA 0.035 4.385 4.350 0.000 0.000 0.251 115 T C 0.147 174.911 174.700 0.106 0.000 1.132 115 T CA 0.054 62.224 62.100 0.116 0.000 1.028 115 T CB -0.195 68.712 68.868 0.064 0.000 0.976 115 T HN 0.172 nan 8.240 nan 0.000 0.535 116 D N 0.761 121.238 120.400 0.127 0.000 2.280 116 D HA 0.341 4.981 4.640 0.000 0.000 0.236 116 D C 1.197 177.557 176.300 0.101 0.000 1.082 116 D CA -0.719 53.341 54.000 0.099 0.000 0.834 116 D CB 1.618 42.473 40.800 0.091 0.000 1.100 116 D HN -0.061 nan 8.370 nan 0.000 0.486 117 K N 3.311 123.758 120.400 0.079 0.000 2.117 117 K HA -0.263 4.057 4.320 0.000 0.000 0.215 117 K C 1.163 177.806 176.600 0.071 0.000 1.053 117 K CA 1.886 58.217 56.287 0.074 0.000 0.935 117 K CB -0.502 32.034 32.500 0.059 0.000 0.719 117 K HN 0.513 nan 8.250 nan 0.000 0.460 118 L N 0.952 122.212 121.223 0.062 0.000 1.948 118 L HA -0.124 4.216 4.340 0.000 0.000 0.212 118 L C 2.356 179.249 176.870 0.040 0.000 1.074 118 L CA 2.153 57.022 54.840 0.049 0.000 0.753 118 L CB -0.878 41.208 42.059 0.045 0.000 0.888 118 L HN 0.163 nan 8.230 nan 0.000 0.432 119 K N -0.347 120.089 120.400 0.059 0.000 2.089 119 K HA -0.255 4.065 4.320 0.000 0.000 0.210 119 K C 2.111 178.683 176.600 -0.047 0.000 1.048 119 K CA 1.651 57.964 56.287 0.044 0.000 0.926 119 K CB -0.557 32.060 32.500 0.195 0.000 0.714 119 K HN 0.384 nan 8.250 nan 0.000 0.448 120 A N 1.635 124.484 122.820 0.049 0.000 1.940 120 A HA -0.224 4.096 4.320 0.000 0.000 0.219 120 A C 1.802 179.403 177.584 0.028 0.000 1.176 120 A CA 1.590 53.666 52.037 0.064 0.000 0.631 120 A CB -0.422 18.673 19.000 0.157 0.000 0.814 120 A HN 0.352 nan 8.150 nan 0.000 0.446 121 E N -0.512 119.706 120.200 0.029 0.000 2.331 121 E HA -0.113 4.238 4.350 0.000 0.000 0.199 121 E C 1.962 178.558 176.600 -0.007 0.000 1.008 121 E CA 0.387 56.808 56.400 0.035 0.000 0.843 121 E CB -0.371 29.352 29.700 0.039 0.000 0.761 121 E HN 0.663 nan 8.360 nan 0.000 0.507 122 G N 1.370 110.108 108.800 -0.103 0.000 2.505 122 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 122 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 122 G C 1.220 176.077 174.900 -0.071 0.000 1.145 122 G CA 1.013 46.020 45.100 -0.155 0.000 0.761 122 G HN 0.325 nan 8.290 nan 0.000 0.571 123 H N 0.574 119.663 119.070 0.032 0.000 2.319 123 H HA -0.065 4.491 4.556 0.000 0.000 0.297 123 H C 2.747 178.156 175.328 0.135 0.000 1.097 123 H CA 1.431 57.583 56.048 0.175 0.000 1.285 123 H CB -0.341 29.450 29.762 0.048 0.000 1.368 123 H HN 0.368 nan 8.280 nan 0.000 0.495 124 I N 0.849 121.508 120.570 0.149 0.000 2.226 124 I HA -0.253 3.917 4.170 0.000 0.000 0.245 124 I C 2.291 178.444 176.117 0.060 0.000 1.100 124 I CA 1.239 62.574 61.300 0.058 0.000 1.374 124 I CB -0.218 37.783 38.000 0.003 0.000 1.057 124 I HN 0.143 nan 8.210 nan 0.000 0.413 125 K N 0.673 121.101 120.400 0.047 0.000 2.442 125 K HA -0.088 4.232 4.320 0.000 0.000 0.198 125 K C 1.802 178.432 176.600 0.050 0.000 1.044 125 K CA 1.080 57.384 56.287 0.027 0.000 0.948 125 K CB -0.262 32.239 32.500 0.002 0.000 0.762 125 K HN 0.443 nan 8.250 nan 0.000 0.472 126 G N -0.356 108.514 108.800 0.118 0.000 3.042 126 G HA2 0.157 4.118 3.960 0.000 0.000 0.212 126 G HA3 0.157 4.118 3.960 0.000 0.000 0.212 126 G C 0.802 175.816 174.900 0.189 0.000 1.166 126 G CA 0.380 45.566 45.100 0.144 0.000 0.767 126 G HN 0.374 nan 8.290 nan 0.000 0.546 127 G N -1.542 107.353 108.800 0.158 0.000 2.205 127 G HA2 0.185 4.146 3.960 0.000 0.000 0.180 127 G HA3 0.185 4.146 3.960 0.000 0.000 0.180 127 G C 0.462 175.425 174.900 0.105 0.000 1.004 127 G CA 0.049 45.225 45.100 0.127 0.000 0.670 127 G HN 1.154 nan 8.290 nan 0.000 0.496 128 A N 0.181 123.062 122.820 0.102 0.000 2.340 128 A HA 0.767 5.087 4.320 0.000 0.000 0.268 128 A C 1.145 178.656 177.584 -0.122 0.000 1.100 128 A CA 1.018 53.010 52.037 -0.076 0.000 0.803 128 A CB 0.919 19.786 19.000 -0.222 0.000 1.043 128 A HN 0.378 nan 8.150 nan 0.000 0.488 129 K N 0.236 120.503 120.400 -0.222 0.000 2.121 129 K HA 0.079 4.399 4.320 0.000 0.000 0.203 129 K C 0.001 176.448 176.600 -0.254 0.000 1.041 129 K CA 0.808 56.945 56.287 -0.251 0.000 0.969 129 K CB 0.003 32.306 32.500 -0.327 0.000 0.799 129 K HN 0.581 nan 8.250 nan 0.000 0.456 130 K N 0.787 120.957 120.400 -0.382 0.000 2.395 130 K HA 0.403 4.724 4.320 0.000 0.000 0.247 130 K C -1.273 175.220 176.600 -0.179 0.000 0.973 130 K CA -0.833 55.315 56.287 -0.232 0.000 0.828 130 K CB 2.518 34.827 32.500 -0.318 0.000 1.272 130 K HN -0.107 nan 8.250 nan 0.000 0.439 131 V N 1.256 121.139 119.914 -0.052 0.000 2.577 131 V HA 0.345 4.465 4.120 0.000 0.000 0.303 131 V C -0.697 175.394 176.094 -0.005 0.000 1.042 131 V CA -1.011 61.258 62.300 -0.053 0.000 0.872 131 V CB 2.085 33.919 31.823 0.018 0.000 0.998 131 V HN 0.421 nan 8.190 nan 0.000 0.423 132 V N 6.064 125.963 119.914 -0.025 0.000 2.313 132 V HA 0.443 4.564 4.120 0.000 0.000 0.278 132 V C 0.091 176.189 176.094 0.006 0.000 1.017 132 V CA -0.357 61.933 62.300 -0.017 0.000 0.823 132 V CB 1.473 33.270 31.823 -0.043 0.000 1.010 132 V HN 0.694 nan 8.190 nan 0.000 0.443 133 I N 4.416 125.009 120.570 0.039 0.000 2.452 133 I HA 0.105 4.276 4.170 0.000 0.000 0.287 133 I C 1.246 177.420 176.117 0.095 0.000 1.079 133 I CA 0.193 61.543 61.300 0.083 0.000 1.387 133 I CB 1.491 39.550 38.000 0.098 0.000 1.404 133 I HN 0.728 nan 8.210 nan 0.000 0.522 134 S N 5.247 121.022 115.700 0.125 0.000 2.930 134 S HA 0.569 5.039 4.470 0.000 0.000 0.257 134 S C 0.130 174.924 174.600 0.324 0.000 1.208 134 S CA -0.255 58.073 58.200 0.214 0.000 1.233 134 S CB -0.294 63.015 63.200 0.182 0.000 0.900 134 S HN 0.771 nan 8.310 nan 0.000 0.472 135 A N 0.616 123.574 122.820 0.230 0.000 2.544 135 A HA 0.706 5.027 4.320 0.000 0.000 0.291 135 A C -3.389 174.249 177.584 0.090 0.000 1.055 135 A CA -1.471 50.645 52.037 0.132 0.000 0.651 135 A CB -0.052 18.996 19.000 0.080 0.000 1.296 135 A HN 0.279 nan 8.150 nan 0.000 0.431 136 P HA 0.446 nan 4.420 nan 0.000 0.268 136 P C -0.400 176.921 177.300 0.035 0.000 1.205 136 P CA 0.580 63.696 63.100 0.027 0.000 0.771 136 P CB 1.033 32.733 31.700 -0.000 0.000 0.858 137 A N 2.295 125.134 122.820 0.033 0.000 2.386 137 A HA 0.769 5.089 4.320 0.000 0.000 0.308 137 A C 0.099 177.700 177.584 0.028 0.000 1.128 137 A CA -0.235 51.827 52.037 0.040 0.000 0.789 137 A CB 1.122 20.152 19.000 0.051 0.000 1.325 137 A HN 0.521 nan 8.150 nan 0.000 0.437 138 S N -0.814 114.907 115.700 0.035 0.000 2.788 138 S HA 0.738 5.208 4.470 0.000 0.000 0.291 138 S C 1.078 175.698 174.600 0.034 0.000 1.061 138 S CA 0.240 58.457 58.200 0.028 0.000 0.923 138 S CB 0.472 63.689 63.200 0.027 0.000 1.339 138 S HN 2.643 nan 8.310 nan 0.000 0.591 139 G N -0.192 108.628 108.800 0.032 0.000 2.196 139 G HA2 0.152 4.112 3.960 0.000 0.000 0.268 139 G HA3 0.152 4.112 3.960 0.000 0.000 0.268 139 G C 1.270 176.190 174.900 0.032 0.000 0.975 139 G CA 0.728 45.849 45.100 0.036 0.000 0.648 139 G HN 2.410 nan 8.290 nan 0.000 0.538 140 G N -1.417 107.398 108.800 0.025 0.000 2.248 140 G HA2 0.303 4.263 3.960 0.000 0.000 0.252 140 G HA3 0.303 4.263 3.960 0.000 0.000 0.252 140 G C 0.381 175.291 174.900 0.017 0.000 1.085 140 G CA 0.934 46.046 45.100 0.019 0.000 0.845 140 G HN 2.236 nan 8.290 nan 0.000 0.494 141 A N -0.150 122.678 122.820 0.012 0.000 2.309 141 A HA 0.765 5.085 4.320 0.000 0.000 0.298 141 A C 0.616 178.173 177.584 -0.046 0.000 1.165 141 A CA -0.078 51.961 52.037 0.003 0.000 0.821 141 A CB 0.702 19.716 19.000 0.023 0.000 1.102 141 A HN 0.955 nan 8.150 nan 0.000 0.500 142 K N 1.978 122.310 120.400 -0.113 0.000 2.430 142 K HA 0.146 4.467 4.320 0.000 0.000 0.280 142 K C -0.262 176.246 176.600 -0.154 0.000 1.063 142 K CA 0.878 57.026 56.287 -0.231 0.000 1.071 142 K CB -0.281 31.841 32.500 -0.630 0.000 0.899 142 K HN 0.573 nan 8.250 nan 0.000 0.473 143 T N 6.009 120.494 114.554 -0.114 0.000 2.799 143 T HA 0.483 4.834 4.350 0.000 0.000 0.286 143 T C 0.030 174.673 174.700 -0.095 0.000 0.973 143 T CA -0.492 61.561 62.100 -0.078 0.000 1.035 143 T CB 0.281 69.122 68.868 -0.046 0.000 0.932 143 T HN 0.460 nan 8.240 nan 0.000 0.469 144 I N 2.360 122.875 120.570 -0.092 0.000 2.689 144 I HA 0.537 4.707 4.170 0.000 0.000 0.299 144 I C -0.839 175.219 176.117 -0.099 0.000 1.059 144 I CA -1.231 60.002 61.300 -0.113 0.000 1.055 144 I CB 2.451 40.366 38.000 -0.142 0.000 1.243 144 I HN 0.240 nan 8.210 nan 0.000 0.425 145 V N 5.763 125.609 119.914 -0.114 0.000 2.380 145 V HA 0.279 4.399 4.120 0.000 0.000 0.286 145 V C 0.144 176.153 176.094 -0.142 0.000 1.015 145 V CA -0.726 61.512 62.300 -0.102 0.000 0.834 145 V CB 1.474 33.247 31.823 -0.083 0.000 1.009 145 V HN 0.599 nan 8.190 nan 0.000 0.428 146 M N 3.498 123.008 119.600 -0.150 0.000 2.336 146 M HA 0.189 4.669 4.480 0.000 0.000 0.371 146 M C 1.414 177.626 176.300 -0.146 0.000 1.542 146 M CA 1.423 56.618 55.300 -0.175 0.000 0.959 146 M CB -0.889 31.619 32.600 -0.153 0.000 2.033 146 M HN 1.063 nan 8.290 nan 0.000 0.472 147 G N 2.695 111.400 108.800 -0.159 0.000 2.176 147 G HA2 -0.158 3.802 3.960 0.000 0.000 0.232 147 G HA3 -0.158 3.802 3.960 0.000 0.000 0.232 147 G C 0.408 175.173 174.900 -0.227 0.000 0.986 147 G CA 0.102 45.120 45.100 -0.136 0.000 0.643 147 G HN 0.564 nan 8.290 nan 0.000 0.522 148 V N 0.008 119.770 119.914 -0.254 0.000 3.229 148 V HA 0.260 4.380 4.120 0.000 0.000 0.239 148 V C 1.126 177.118 176.094 -0.170 0.000 1.390 148 V CA 1.363 63.414 62.300 -0.415 0.000 1.231 148 V CB 0.646 32.286 31.823 -0.306 0.000 1.025 148 V HN 0.725 nan 8.190 nan 0.000 0.461 149 N N 0.212 118.845 118.700 -0.112 0.000 2.361 149 N HA -0.042 4.698 4.740 0.000 0.000 0.253 149 N C 1.288 176.647 175.510 -0.253 0.000 1.413 149 N CA 0.231 53.192 53.050 -0.148 0.000 0.821 149 N CB -0.157 38.237 38.487 -0.156 0.000 1.380 149 N HN 0.439 nan 8.380 nan 0.000 0.493 150 Q N 1.453 121.132 119.800 -0.201 0.000 2.226 150 Q HA -0.209 4.132 4.340 0.000 0.000 0.204 150 Q C 1.297 177.230 176.000 -0.112 0.000 0.975 150 Q CA 1.415 57.020 55.803 -0.329 0.000 0.866 150 Q CB -1.200 27.064 28.738 -0.791 0.000 0.915 150 Q HN 0.725 nan 8.270 nan 0.000 0.440 151 H N 0.691 119.760 119.070 -0.000 0.000 2.543 151 H HA 0.056 4.612 4.556 0.000 0.000 0.286 151 H C 0.294 175.729 175.328 0.178 0.000 1.037 151 H CA 1.120 57.264 56.048 0.160 0.000 1.250 151 H CB -0.101 29.722 29.762 0.101 0.000 1.373 151 H HN 0.490 nan 8.280 nan 0.000 0.580 152 E N 0.294 120.275 120.200 -0.366 0.000 2.445 152 E HA -0.039 4.311 4.350 0.000 0.000 0.189 152 E C -0.512 176.194 176.600 0.177 0.000 1.069 152 E CA -0.441 55.869 56.400 -0.151 0.000 0.871 152 E CB -0.029 29.517 29.700 -0.257 0.000 0.991 152 E HN 0.335 nan 8.360 nan 0.000 0.481 153 Y N 1.900 122.285 120.300 0.140 0.000 2.436 153 Y HA 0.122 4.672 4.550 0.000 0.000 0.336 153 Y C -0.218 175.815 175.900 0.222 0.000 1.049 153 Y CA -1.056 57.226 58.100 0.303 0.000 1.294 153 Y CB 1.015 39.670 38.460 0.325 0.000 1.179 153 Y HN -0.249 nan 8.280 nan 0.000 0.520 154 S N 8.733 124.184 115.700 -0.414 0.000 2.461 154 S HA 0.375 4.846 4.470 0.000 0.000 0.322 154 S C -1.883 172.122 174.600 -0.992 0.000 1.063 154 S CA -1.734 56.000 58.200 -0.775 0.000 1.120 154 S CB 0.899 63.577 63.200 -0.871 0.000 0.968 154 S HN 0.613 nan 8.310 nan 0.000 0.467 155 P HA -0.084 nan 4.420 nan 0.000 0.216 155 P C 1.080 178.239 177.300 -0.236 0.000 1.150 155 P CA 1.255 64.050 63.100 -0.508 0.000 0.843 155 P CB 0.170 31.721 31.700 -0.249 0.000 0.787 156 A N -1.656 121.016 122.820 -0.246 0.000 2.123 156 A HA 0.031 4.351 4.320 0.000 0.000 0.214 156 A C 2.012 179.487 177.584 -0.182 0.000 1.152 156 A CA 1.397 53.371 52.037 -0.105 0.000 0.728 156 A CB -0.582 18.358 19.000 -0.100 0.000 0.814 156 A HN 0.142 nan 8.150 nan 0.000 0.464 157 S N -1.233 114.195 115.700 -0.452 0.000 2.641 157 S HA 0.120 4.590 4.470 0.000 0.000 0.239 157 S C 0.245 174.451 174.600 -0.657 0.000 1.081 157 S CA -0.272 57.626 58.200 -0.502 0.000 0.904 157 S CB -0.213 62.698 63.200 -0.481 0.000 0.803 157 S HN 0.728 nan 8.310 nan 0.000 0.510 158 H N 1.940 120.734 119.070 -0.459 0.000 2.911 158 H HA 0.303 4.859 4.556 0.000 0.000 0.273 158 H C 0.355 175.568 175.328 -0.191 0.000 1.157 158 H CA -0.288 55.630 56.048 -0.218 0.000 1.402 158 H CB 0.347 30.190 29.762 0.136 0.000 1.463 158 H HN 0.294 nan 8.280 nan 0.000 0.475 159 H N 2.016 121.216 119.070 0.216 0.000 2.740 159 H HA 0.181 4.737 4.556 0.000 0.000 0.265 159 H C -0.141 175.243 175.328 0.093 0.000 0.978 159 H CA 0.177 56.300 56.048 0.125 0.000 1.198 159 H CB 1.046 30.842 29.762 0.057 0.000 1.467 159 H HN 0.274 nan 8.280 nan 0.000 0.511 160 V N 2.340 122.357 119.914 0.173 0.000 2.419 160 V HA 0.256 4.376 4.120 0.000 0.000 0.287 160 V C -0.229 175.906 176.094 0.068 0.000 1.017 160 V CA -0.674 61.693 62.300 0.111 0.000 0.844 160 V CB 2.231 34.118 31.823 0.107 0.000 1.011 160 V HN -0.126 nan 8.190 nan 0.000 0.429 161 V N 3.026 122.962 119.914 0.037 0.000 2.769 161 V HA 0.681 4.801 4.120 0.000 0.000 0.312 161 V C 0.190 176.275 176.094 -0.014 0.000 1.058 161 V CA -0.503 61.786 62.300 -0.018 0.000 0.952 161 V CB 2.220 33.996 31.823 -0.078 0.000 1.019 161 V HN 0.792 nan 8.190 nan 0.000 0.445 162 S N 2.001 117.686 115.700 -0.025 0.000 2.498 162 S HA 0.295 4.765 4.470 0.000 0.000 0.317 162 S C 0.458 175.056 174.600 -0.004 0.000 1.090 162 S CA -0.664 57.539 58.200 0.005 0.000 1.089 162 S CB 0.597 63.808 63.200 0.018 0.000 0.997 162 S HN 0.839 nan 8.310 nan 0.000 0.470 163 N N 3.559 122.271 118.700 0.019 0.000 2.421 163 N HA 0.250 4.990 4.740 0.000 0.000 0.201 163 N C 0.751 176.352 175.510 0.152 0.000 1.198 163 N CA 0.402 53.459 53.050 0.011 0.000 0.838 163 N CB -0.278 38.142 38.487 -0.112 0.000 1.011 163 N HN 0.924 nan 8.380 nan 0.000 0.463 164 A N 0.142 123.036 122.820 0.123 0.000 6.219 164 A HA -0.240 4.081 4.320 0.000 0.000 0.263 164 A C 0.260 177.931 177.584 0.145 0.000 2.100 164 A CA 0.674 52.774 52.037 0.105 0.000 0.709 164 A CB -1.770 17.265 19.000 0.058 0.000 1.081 164 A HN 0.566 nan 8.150 nan 0.000 0.372 165 S N -1.284 114.421 115.700 0.008 0.000 2.690 165 S HA 0.491 4.962 4.470 0.000 0.000 0.291 165 S C 1.467 175.927 174.600 -0.232 0.000 1.138 165 S CA 0.177 58.269 58.200 -0.181 0.000 1.013 165 S CB 0.937 64.063 63.200 -0.124 0.000 1.053 165 S HN 2.401 nan 8.310 nan 0.000 0.539 166 C N 0.281 119.306 119.300 -0.457 0.000 2.413 166 C HA -0.038 4.423 4.460 0.000 0.000 0.276 166 C C 2.454 177.444 174.990 0.000 0.000 1.248 166 C CA 1.267 60.194 59.018 -0.152 0.000 1.742 166 C CB -2.288 25.445 27.740 -0.012 0.000 2.017 166 C HN 0.902 nan 8.230 nan 0.000 0.481 167 T N 1.218 115.776 114.554 0.006 0.000 2.777 167 T HA -0.103 4.248 4.350 0.000 0.000 0.266 167 T C 1.875 176.436 174.700 -0.232 0.000 1.040 167 T CA 2.256 64.263 62.100 -0.155 0.000 1.141 167 T CB -0.657 68.241 68.868 0.050 0.000 0.868 167 T HN 0.703 nan 8.240 nan 0.000 0.444 168 T N 2.579 117.061 114.554 -0.119 0.000 2.708 168 T HA -0.097 4.253 4.350 0.000 0.000 0.266 168 T C 1.870 176.509 174.700 -0.103 0.000 1.037 168 T CA 0.840 62.883 62.100 -0.095 0.000 1.146 168 T CB -0.407 68.433 68.868 -0.048 0.000 0.865 168 T HN 0.360 nan 8.240 nan 0.000 0.435 169 N N 0.464 119.127 118.700 -0.061 0.000 2.651 169 N HA -0.080 4.660 4.740 0.000 0.000 0.193 169 N C 1.791 177.236 175.510 -0.107 0.000 1.149 169 N CA 0.553 53.582 53.050 -0.034 0.000 0.933 169 N CB -0.222 38.317 38.487 0.086 0.000 0.974 169 N HN 0.447 nan 8.380 nan 0.000 0.448 170 C N -0.777 118.377 119.300 -0.243 0.000 2.535 170 C HA 0.222 4.682 4.460 0.000 0.000 0.310 170 C C 2.340 177.204 174.990 -0.210 0.000 1.344 170 C CA -0.266 58.564 59.018 -0.313 0.000 1.831 170 C CB -0.805 26.453 27.740 -0.802 0.000 2.284 170 C HN 0.276 nan 8.230 nan 0.000 0.523 171 L N 2.349 123.453 121.223 -0.198 0.000 2.102 171 L HA 0.343 4.683 4.340 0.000 0.000 0.202 171 L C 2.654 179.464 176.870 -0.100 0.000 1.076 171 L CA 2.413 57.171 54.840 -0.138 0.000 0.761 171 L CB -1.227 40.759 42.059 -0.122 0.000 0.921 171 L HN 0.346 nan 8.230 nan 0.000 0.444 172 A N 0.508 123.279 122.820 -0.083 0.000 1.884 172 A HA -0.198 4.122 4.320 0.000 0.000 0.219 172 A C 0.121 177.694 177.584 -0.019 0.000 1.197 172 A CA 2.426 54.435 52.037 -0.048 0.000 0.637 172 A CB -2.202 16.766 19.000 -0.053 0.000 0.827 172 A HN 0.420 nan 8.150 nan 0.000 0.450 173 P HA -0.182 nan 4.420 nan 0.000 0.214 173 P C 1.460 178.757 177.300 -0.004 0.000 1.163 173 P CA 1.310 64.402 63.100 -0.013 0.000 0.889 173 P CB -0.136 31.540 31.700 -0.041 0.000 0.790 174 I N -1.017 119.513 120.570 -0.067 0.000 2.127 174 I HA -0.183 3.987 4.170 0.000 0.000 0.241 174 I C 2.320 178.346 176.117 -0.152 0.000 1.075 174 I CA 1.717 62.937 61.300 -0.133 0.000 1.334 174 I CB -1.708 36.198 38.000 -0.156 0.000 1.040 174 I HN -0.142 nan 8.210 nan 0.000 0.405 175 V N 0.607 120.442 119.914 -0.132 0.000 2.392 175 V HA -0.320 3.800 4.120 0.000 0.000 0.249 175 V C 2.560 178.626 176.094 -0.047 0.000 1.059 175 V CA 2.168 64.386 62.300 -0.138 0.000 1.051 175 V CB -1.158 30.608 31.823 -0.096 0.000 0.658 175 V HN 0.469 nan 8.190 nan 0.000 0.455 176 H N 0.788 119.818 119.070 -0.068 0.000 2.253 176 H HA -0.186 4.371 4.556 0.000 0.000 0.296 176 H C 2.314 177.658 175.328 0.028 0.000 1.074 176 H CA 2.813 58.858 56.048 -0.006 0.000 1.263 176 H CB -0.492 29.281 29.762 0.017 0.000 1.363 176 H HN 0.231 nan 8.280 nan 0.000 0.489 177 V N 0.114 120.010 119.914 -0.029 0.000 2.287 177 V HA -0.211 3.909 4.120 0.000 0.000 0.248 177 V C 2.444 178.519 176.094 -0.033 0.000 1.053 177 V CA 2.134 64.414 62.300 -0.033 0.000 1.027 177 V CB -0.993 30.822 31.823 -0.013 0.000 0.646 177 V HN 0.501 nan 8.190 nan 0.000 0.447 178 L N 1.200 122.360 121.223 -0.106 0.000 2.137 178 L HA -0.198 4.142 4.340 0.000 0.000 0.213 178 L C 2.903 179.822 176.870 0.081 0.000 1.085 178 L CA 2.557 57.350 54.840 -0.080 0.000 0.760 178 L CB -0.938 40.921 42.059 -0.333 0.000 0.893 178 L HN 0.765 nan 8.230 nan 0.000 0.434 179 T N -3.635 110.909 114.554 -0.017 0.000 2.939 179 T HA -0.157 4.193 4.350 0.000 0.000 0.254 179 T C 1.867 176.544 174.700 -0.039 0.000 1.041 179 T CA 0.680 62.777 62.100 -0.005 0.000 1.142 179 T CB -0.056 68.794 68.868 -0.030 0.000 0.874 179 T HN 0.157 nan 8.240 nan 0.000 0.452 180 K N 0.879 121.202 120.400 -0.129 0.000 2.097 180 K HA -0.061 4.259 4.320 0.000 0.000 0.206 180 K C 1.699 178.253 176.600 -0.077 0.000 1.049 180 K CA 1.179 57.371 56.287 -0.158 0.000 0.933 180 K CB 0.001 32.320 32.500 -0.303 0.000 0.717 180 K HN 0.196 nan 8.250 nan 0.000 0.442 181 E N 1.400 121.614 120.200 0.024 0.000 2.438 181 E HA -0.048 4.302 4.350 0.000 0.000 0.192 181 E C -0.339 176.170 176.600 -0.152 0.000 1.110 181 E CA 0.103 56.520 56.400 0.028 0.000 0.893 181 E CB -0.267 29.611 29.700 0.297 0.000 0.990 181 E HN 0.308 nan 8.360 nan 0.000 0.490 182 N N -0.082 118.566 118.700 -0.087 0.000 2.721 182 N HA -0.224 4.516 4.740 0.000 0.000 0.249 182 N C 0.231 175.638 175.510 -0.173 0.000 1.072 182 N CA 0.519 53.497 53.050 -0.120 0.000 0.710 182 N CB -1.673 36.721 38.487 -0.155 0.000 0.993 182 N HN 0.228 nan 8.380 nan 0.000 0.547 183 F N 0.545 120.504 119.950 0.015 0.000 2.615 183 F HA 0.154 4.681 4.527 0.000 0.000 0.297 183 F C 1.996 177.871 175.800 0.124 0.000 1.124 183 F CA 1.229 59.272 58.000 0.071 0.000 1.451 183 F CB 0.030 39.087 39.000 0.095 0.000 1.103 183 F HN 0.294 nan 8.300 nan 0.000 0.569 184 G N 1.328 110.268 108.800 0.233 0.000 2.825 184 G HA2 -0.264 3.696 3.960 0.000 0.000 0.684 184 G HA3 -0.264 3.696 3.960 0.000 0.000 0.684 184 G C -0.723 174.344 174.900 0.277 0.000 1.528 184 G CA -0.247 44.965 45.100 0.186 0.000 0.963 184 G HN 0.384 nan 8.290 nan 0.000 0.577 185 I N 1.035 121.729 120.570 0.206 0.000 2.649 185 I HA 0.297 4.467 4.170 0.000 0.000 0.275 185 I C 1.062 177.279 176.117 0.166 0.000 1.180 185 I CA -0.377 61.081 61.300 0.262 0.000 1.049 185 I CB 0.632 38.732 38.000 0.166 0.000 1.234 185 I HN 0.974 nan 8.210 nan 0.000 0.506 186 E N 3.627 123.916 120.200 0.148 0.000 2.021 186 E HA -0.178 4.172 4.350 0.000 0.000 0.200 186 E C 0.381 177.031 176.600 0.083 0.000 1.015 186 E CA 2.202 58.657 56.400 0.092 0.000 0.824 186 E CB 0.238 29.980 29.700 0.071 0.000 0.762 186 E HN 0.690 nan 8.360 nan 0.000 0.454 187 T N -3.513 111.097 114.554 0.093 0.000 2.792 187 T HA 0.691 5.042 4.350 0.000 0.000 0.303 187 T C -0.391 174.368 174.700 0.097 0.000 1.310 187 T CA -0.472 61.674 62.100 0.077 0.000 1.007 187 T CB 2.044 70.945 68.868 0.056 0.000 1.335 187 T HN 0.271 nan 8.240 nan 0.000 0.504 188 G N 0.256 109.100 108.800 0.073 0.000 2.702 188 G HA2 0.550 4.510 3.960 0.000 0.000 0.296 188 G HA3 0.550 4.510 3.960 0.000 0.000 0.296 188 G C -2.461 172.464 174.900 0.041 0.000 1.463 188 G CA -0.754 44.392 45.100 0.077 0.000 0.890 188 G HN 0.726 nan 8.290 nan 0.000 0.534 189 L N 1.547 122.790 121.223 0.033 0.000 2.381 189 L HA 0.820 5.160 4.340 0.000 0.000 0.274 189 L C 0.038 176.926 176.870 0.030 0.000 0.988 189 L CA -0.890 53.968 54.840 0.030 0.000 0.824 189 L CB 1.751 43.835 42.059 0.041 0.000 1.263 189 L HN 0.832 nan 8.230 nan 0.000 0.410 190 M N 1.209 120.822 119.600 0.023 0.000 2.383 190 M HA 0.794 5.274 4.480 0.000 0.000 0.325 190 M C -0.548 175.779 176.300 0.044 0.000 1.092 190 M CA -0.012 55.303 55.300 0.024 0.000 0.961 190 M CB 1.914 34.513 32.600 -0.001 0.000 1.672 190 M HN 0.336 nan 8.290 nan 0.000 0.438 191 T N 1.744 116.338 114.554 0.067 0.000 2.797 191 T HA 0.605 4.955 4.350 0.000 0.000 0.279 191 T C -0.801 173.966 174.700 0.112 0.000 0.991 191 T CA -0.540 61.634 62.100 0.123 0.000 0.979 191 T CB 1.377 70.353 68.868 0.181 0.000 0.943 191 T HN 0.812 nan 8.240 nan 0.000 0.444 192 T N 3.355 117.998 114.554 0.149 0.000 2.786 192 T HA 0.546 4.897 4.350 0.000 0.000 0.283 192 T C -0.490 174.330 174.700 0.199 0.000 0.992 192 T CA -0.688 61.504 62.100 0.154 0.000 0.954 192 T CB -0.024 68.961 68.868 0.196 0.000 0.934 192 T HN 0.322 nan 8.240 nan 0.000 0.440 193 I N 6.576 127.208 120.570 0.104 0.000 2.294 193 I HA 0.279 4.449 4.170 0.000 0.000 0.295 193 I C 0.741 176.884 176.117 0.043 0.000 1.098 193 I CA -0.252 61.100 61.300 0.087 0.000 1.277 193 I CB 0.089 38.063 38.000 -0.044 0.000 1.434 193 I HN 0.572 nan 8.210 nan 0.000 0.498 194 H N 4.766 123.855 119.070 0.033 0.000 2.479 194 H HA 0.467 5.024 4.556 0.000 0.000 0.335 194 H C -0.305 175.003 175.328 -0.033 0.000 1.142 194 H CA -0.470 55.566 56.048 -0.019 0.000 1.234 194 H CB 1.549 31.327 29.762 0.026 0.000 1.503 194 H HN 0.474 nan 8.280 nan 0.000 0.510 195 S N 3.403 118.974 115.700 -0.215 0.000 2.592 195 S HA 0.079 4.549 4.470 0.000 0.000 0.271 195 S C -0.447 174.171 174.600 0.030 0.000 1.326 195 S CA -0.643 57.452 58.200 -0.175 0.000 1.024 195 S CB 0.148 63.145 63.200 -0.339 0.000 0.921 195 S HN 0.477 nan 8.310 nan 0.000 0.527 196 Y N 0.363 120.722 120.300 0.098 0.000 2.511 196 Y HA 0.463 5.013 4.550 0.000 0.000 0.347 196 Y C 0.859 176.823 175.900 0.107 0.000 1.257 196 Y CA -0.746 57.416 58.100 0.104 0.000 1.469 196 Y CB -0.452 38.048 38.460 0.067 0.000 1.353 196 Y HN 0.657 nan 8.280 nan 0.000 0.617 197 T N -2.165 112.581 114.554 0.320 0.000 2.883 197 T HA 0.672 5.023 4.350 0.000 0.000 0.284 197 T C 1.008 175.823 174.700 0.193 0.000 1.041 197 T CA -0.604 61.627 62.100 0.217 0.000 1.007 197 T CB 1.268 70.220 68.868 0.140 0.000 1.220 197 T HN 0.947 nan 8.240 nan 0.000 0.552 198 A N 0.609 123.514 122.820 0.141 0.000 1.978 198 A HA -0.015 4.305 4.320 0.000 0.000 0.220 198 A C 2.447 180.081 177.584 0.083 0.000 1.170 198 A CA 2.491 54.595 52.037 0.112 0.000 0.636 198 A CB -1.812 17.245 19.000 0.096 0.000 0.810 198 A HN 1.191 nan 8.150 nan 0.000 0.448 199 T N -2.316 112.280 114.554 0.071 0.000 2.995 199 T HA -0.020 4.330 4.350 0.000 0.000 0.269 199 T C 0.998 175.725 174.700 0.046 0.000 1.091 199 T CA 0.782 62.911 62.100 0.049 0.000 1.128 199 T CB -0.304 68.584 68.868 0.034 0.000 0.891 199 T HN 0.594 nan 8.240 nan 0.000 0.492 200 Q N 0.747 120.582 119.800 0.058 0.000 2.396 200 Q HA 0.454 4.794 4.340 0.000 0.000 0.221 200 Q C -0.738 175.264 176.000 0.004 0.000 1.025 200 Q CA -0.363 55.462 55.803 0.036 0.000 0.946 200 Q CB 0.587 29.357 28.738 0.054 0.000 1.224 200 Q HN 0.160 nan 8.270 nan 0.000 0.539 201 K N -0.167 120.221 120.400 -0.021 0.000 2.164 201 K HA 0.156 4.476 4.320 0.000 0.000 0.258 201 K C 0.736 177.290 176.600 -0.078 0.000 0.951 201 K CA -0.162 56.104 56.287 -0.035 0.000 0.844 201 K CB 1.447 33.934 32.500 -0.022 0.000 1.099 201 K HN 0.689 nan 8.250 nan 0.000 0.435 202 T N -1.635 112.875 114.554 -0.074 0.000 2.737 202 T HA -0.061 4.289 4.350 0.000 0.000 0.265 202 T C 1.004 175.658 174.700 -0.076 0.000 1.038 202 T CA 1.067 63.109 62.100 -0.098 0.000 1.144 202 T CB -0.400 68.430 68.868 -0.064 0.000 0.866 202 T HN 0.327 nan 8.240 nan 0.000 0.434 203 V N -1.392 118.493 119.914 -0.049 0.000 3.046 203 V HA 0.523 4.643 4.120 0.000 0.000 0.316 203 V C -1.011 175.064 176.094 -0.032 0.000 1.104 203 V CA -1.543 60.735 62.300 -0.037 0.000 1.006 203 V CB 1.495 33.302 31.823 -0.028 0.000 1.058 203 V HN 0.070 nan 8.190 nan 0.000 0.440 204 D N 2.256 122.639 120.400 -0.028 0.000 2.554 204 D HA 0.361 5.001 4.640 0.000 0.000 0.251 204 D C 0.421 176.701 176.300 -0.032 0.000 1.213 204 D CA 1.510 55.493 54.000 -0.028 0.000 0.900 204 D CB 0.725 41.508 40.800 -0.028 0.000 1.135 204 D HN 1.040 nan 8.370 nan 0.000 0.522 205 G N 0.731 109.512 108.800 -0.031 0.000 3.211 205 G HA2 0.506 4.467 3.960 0.000 0.000 0.262 205 G HA3 0.506 4.467 3.960 0.000 0.000 0.262 205 G C -0.634 174.241 174.900 -0.042 0.000 1.352 205 G CA -0.512 44.569 45.100 -0.033 0.000 1.004 205 G HN 0.300 nan 8.290 nan 0.000 0.559 206 V N 0.458 120.350 119.914 -0.037 0.000 2.498 206 V HA 0.563 4.683 4.120 0.000 0.000 0.279 206 V C 0.416 176.499 176.094 -0.018 0.000 1.048 206 V CA 0.052 62.325 62.300 -0.045 0.000 0.967 206 V CB 1.214 33.016 31.823 -0.036 0.000 0.988 206 V HN 0.671 nan 8.190 nan 0.000 0.473 207 S N 4.176 119.867 115.700 -0.016 0.000 2.680 207 S HA 0.327 4.797 4.470 0.000 0.000 0.140 207 S C 0.619 175.293 174.600 0.122 0.000 1.357 207 S CA -0.523 57.707 58.200 0.049 0.000 1.201 207 S CB 0.061 63.303 63.200 0.069 0.000 1.547 207 S HN 0.635 nan 8.310 nan 0.000 0.411 208 L N 1.805 123.090 121.223 0.103 0.000 2.261 208 L HA -0.086 4.254 4.340 0.000 0.000 0.216 208 L C 2.225 179.270 176.870 0.292 0.000 1.114 208 L CA 1.260 56.222 54.840 0.203 0.000 0.777 208 L CB -0.104 42.028 42.059 0.122 0.000 0.910 208 L HN 0.494 nan 8.230 nan 0.000 0.440 209 K N -0.954 119.555 120.400 0.181 0.000 2.128 209 K HA -0.033 4.287 4.320 0.000 0.000 0.202 209 K C 0.348 177.011 176.600 0.105 0.000 1.050 209 K CA 0.576 56.932 56.287 0.114 0.000 0.966 209 K CB 0.173 32.709 32.500 0.059 0.000 0.759 209 K HN -0.011 nan 8.250 nan 0.000 0.454 210 D N -0.460 120.028 120.400 0.147 0.000 2.434 210 D HA 0.060 4.700 4.640 0.000 0.000 0.275 210 D C 0.176 176.623 176.300 0.244 0.000 1.172 210 D CA -0.561 53.512 54.000 0.122 0.000 0.916 210 D CB 0.172 41.007 40.800 0.059 0.000 1.041 210 D HN -0.033 nan 8.370 nan 0.000 0.501 211 W N 2.243 123.535 121.300 -0.012 0.000 2.302 211 W HA -0.175 4.485 4.660 0.001 0.000 0.320 211 W C 2.040 178.555 176.519 -0.007 0.000 1.241 211 W CA 0.855 58.195 57.345 -0.008 0.000 1.264 211 W CB -0.654 28.802 29.460 -0.007 0.000 1.154 211 W HN 0.417 nan 8.180 nan 0.000 0.483 212 R N -0.803 119.836 120.500 0.231 0.000 2.073 212 R HA -0.091 4.249 4.340 0.000 0.000 0.234 212 R C 2.474 178.829 176.300 0.091 0.000 1.134 212 R CA 1.529 57.707 56.100 0.130 0.000 0.952 212 R CB -1.429 28.919 30.300 0.080 0.000 0.850 212 R HN 0.266 nan 8.270 nan 0.000 0.433 213 G N 0.254 109.102 108.800 0.081 0.000 2.537 213 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 213 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 213 G C 1.163 176.094 174.900 0.052 0.000 1.111 213 G CA 0.864 45.998 45.100 0.058 0.000 0.748 213 G HN 0.480 nan 8.290 nan 0.000 0.564 214 G N -0.411 108.424 108.800 0.059 0.000 3.141 214 G HA2 0.188 4.148 3.960 0.000 0.000 0.218 214 G HA3 0.188 4.148 3.960 0.000 0.000 0.218 214 G C 0.755 175.660 174.900 0.010 0.000 1.170 214 G CA -0.540 44.577 45.100 0.028 0.000 0.769 214 G HN 0.185 nan 8.290 nan 0.000 0.546 215 R N 0.467 120.980 120.500 0.020 0.000 2.486 215 R HA 0.500 4.840 4.340 0.000 0.000 0.286 215 R C 0.263 176.560 176.300 -0.006 0.000 0.999 215 R CA -0.625 55.480 56.100 0.009 0.000 0.993 215 R CB 0.953 31.269 30.300 0.027 0.000 1.084 215 R HN 0.061 nan 8.270 nan 0.000 0.487 216 A N 1.877 124.685 122.820 -0.019 0.000 2.550 216 A HA 0.019 4.339 4.320 0.000 0.000 0.273 216 A C 1.436 178.987 177.584 -0.055 0.000 1.017 216 A CA 0.940 52.951 52.037 -0.043 0.000 0.910 216 A CB -0.309 18.671 19.000 -0.033 0.000 0.891 216 A HN 0.884 nan 8.150 nan 0.000 0.507 217 A N 3.425 126.174 122.820 -0.117 0.000 1.898 217 A HA 0.183 4.504 4.320 0.000 0.000 0.216 217 A C 2.148 179.620 177.584 -0.186 0.000 1.181 217 A CA 1.823 53.764 52.037 -0.159 0.000 0.620 217 A CB -0.510 18.306 19.000 -0.305 0.000 0.819 217 A HN 1.867 nan 8.150 nan 0.000 0.442 218 A N -1.309 121.338 122.820 -0.288 0.000 2.278 218 A HA 0.430 4.751 4.320 0.000 0.000 0.212 218 A C 1.205 178.793 177.584 0.006 0.000 1.213 218 A CA 0.939 52.904 52.037 -0.120 0.000 0.840 218 A CB -0.171 18.737 19.000 -0.154 0.000 0.866 218 A HN 0.770 nan 8.150 nan 0.000 0.489 219 V N -0.239 119.673 119.914 -0.002 0.000 3.199 219 V HA 0.297 4.417 4.120 0.000 0.000 0.331 219 V C -0.869 175.245 176.094 0.033 0.000 1.446 219 V CA -0.177 62.134 62.300 0.019 0.000 1.120 219 V CB -0.270 31.554 31.823 0.002 0.000 1.051 219 V HN 0.526 nan 8.190 nan 0.000 0.495 220 N N -0.014 118.715 118.700 0.050 0.000 2.610 220 N HA 0.537 5.277 4.740 0.000 0.000 0.264 220 N C -1.190 174.376 175.510 0.093 0.000 1.348 220 N CA -0.418 52.670 53.050 0.062 0.000 0.819 220 N CB 2.480 41.001 38.487 0.055 0.000 1.521 220 N HN 0.044 nan 8.380 nan 0.000 0.497 221 I N 2.017 122.648 120.570 0.102 0.000 2.307 221 I HA 0.401 4.571 4.170 0.000 0.000 0.289 221 I C -0.242 175.981 176.117 0.177 0.000 1.021 221 I CA -0.351 61.036 61.300 0.146 0.000 1.224 221 I CB 0.680 38.756 38.000 0.128 0.000 1.376 221 I HN 0.246 nan 8.210 nan 0.000 0.470 222 I N 8.641 129.319 120.570 0.178 0.000 2.359 222 I HA 0.333 4.503 4.170 0.000 0.000 0.284 222 I C -2.287 173.878 176.117 0.080 0.000 1.018 222 I CA -1.952 59.424 61.300 0.126 0.000 1.173 222 I CB 1.324 39.380 38.000 0.093 0.000 1.326 222 I HN 0.218 nan 8.210 nan 0.000 0.462 223 P HA 0.188 nan 4.420 nan 0.000 0.271 223 P C -0.607 176.585 177.300 -0.179 0.000 1.233 223 P CA -0.138 62.809 63.100 -0.255 0.000 0.789 223 P CB 0.839 32.388 31.700 -0.251 0.000 0.951 224 S N -1.531 114.020 115.700 -0.249 0.000 2.611 224 S HA 0.534 5.004 4.470 0.000 0.000 0.270 224 S C -0.656 173.844 174.600 -0.167 0.000 1.131 224 S CA -0.722 57.385 58.200 -0.155 0.000 0.826 224 S CB 0.443 63.581 63.200 -0.103 0.000 1.095 224 S HN 0.518 nan 8.310 nan 0.000 0.461 225 T N -0.942 113.540 114.554 -0.120 0.000 2.847 225 T HA 0.761 5.111 4.350 0.000 0.000 0.279 225 T C 0.023 174.668 174.700 -0.091 0.000 0.984 225 T CA -0.188 61.849 62.100 -0.104 0.000 0.988 225 T CB 1.371 70.189 68.868 -0.084 0.000 1.040 225 T HN 1.456 nan 8.240 nan 0.000 0.528 226 T N -0.665 113.844 114.554 -0.075 0.000 3.767 226 T HA 0.486 4.837 4.350 0.000 0.000 0.360 226 T C 1.037 175.706 174.700 -0.051 0.000 1.181 226 T CA -0.047 62.013 62.100 -0.067 0.000 1.110 226 T CB 0.559 69.386 68.868 -0.068 0.000 1.201 226 T HN 0.954 nan 8.240 nan 0.000 0.474 227 G N 2.098 110.870 108.800 -0.047 0.000 2.598 227 G HA2 0.213 4.173 3.960 0.000 0.000 0.215 227 G HA3 0.213 4.173 3.960 0.000 0.000 0.215 227 G C 1.762 176.641 174.900 -0.036 0.000 1.131 227 G CA 0.874 45.951 45.100 -0.037 0.000 0.785 227 G HN 1.126 nan 8.290 nan 0.000 0.539 228 A N 1.194 123.989 122.820 -0.042 0.000 1.971 228 A HA -0.014 4.306 4.320 0.000 0.000 0.222 228 A C 2.733 180.293 177.584 -0.040 0.000 1.182 228 A CA 2.597 54.608 52.037 -0.044 0.000 0.649 228 A CB -0.743 18.230 19.000 -0.044 0.000 0.818 228 A HN 0.770 nan 8.150 nan 0.000 0.458 229 A N 0.612 123.412 122.820 -0.034 0.000 1.826 229 A HA -0.116 4.205 4.320 0.000 0.000 0.214 229 A C 2.100 179.670 177.584 -0.024 0.000 1.212 229 A CA 2.024 54.043 52.037 -0.029 0.000 0.605 229 A CB -0.664 18.323 19.000 -0.022 0.000 0.861 229 A HN 0.691 nan 8.150 nan 0.000 0.447 230 K N -0.027 120.361 120.400 -0.020 0.000 2.127 230 K HA -0.147 4.173 4.320 0.000 0.000 0.208 230 K C 1.924 178.514 176.600 -0.016 0.000 1.047 230 K CA 1.828 58.105 56.287 -0.015 0.000 0.927 230 K CB -0.601 31.890 32.500 -0.015 0.000 0.716 230 K HN 0.303 nan 8.250 nan 0.000 0.450 231 A N 1.707 124.515 122.820 -0.021 0.000 1.940 231 A HA -0.109 4.211 4.320 0.000 0.000 0.219 231 A C 2.352 179.924 177.584 -0.021 0.000 1.176 231 A CA 1.551 53.576 52.037 -0.021 0.000 0.631 231 A CB -0.790 18.195 19.000 -0.024 0.000 0.814 231 A HN 0.248 nan 8.150 nan 0.000 0.446 232 V N 0.229 120.128 119.914 -0.025 0.000 2.828 232 V HA -0.156 3.964 4.120 0.000 0.000 0.260 232 V C 2.240 178.326 176.094 -0.012 0.000 1.101 232 V CA 2.071 64.357 62.300 -0.024 0.000 1.123 232 V CB -0.835 30.969 31.823 -0.031 0.000 0.704 232 V HN 0.575 nan 8.190 nan 0.000 0.493 233 G N -0.833 107.961 108.800 -0.010 0.000 2.408 233 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 233 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 233 G C 1.522 176.421 174.900 -0.002 0.000 1.150 233 G CA 0.977 46.076 45.100 -0.002 0.000 0.776 233 G HN 0.501 nan 8.290 nan 0.000 0.542 234 M N 0.028 119.622 119.600 -0.009 0.000 2.296 234 M HA 0.007 4.487 4.480 0.000 0.000 0.265 234 M C 2.398 178.686 176.300 -0.020 0.000 1.064 234 M CA 0.701 55.993 55.300 -0.014 0.000 1.109 234 M CB 0.100 32.688 32.600 -0.020 0.000 1.396 234 M HN 0.124 nan 8.290 nan 0.000 0.430 235 V N -0.383 119.519 119.914 -0.019 0.000 2.725 235 V HA 0.034 4.154 4.120 0.000 0.000 0.247 235 V C 1.062 177.159 176.094 0.004 0.000 1.058 235 V CA 0.950 63.234 62.300 -0.025 0.000 1.080 235 V CB 0.215 32.016 31.823 -0.036 0.000 0.713 235 V HN 0.317 nan 8.190 nan 0.000 0.465 236 I N 0.764 121.345 120.570 0.019 0.000 2.668 236 I HA 0.233 4.404 4.170 0.000 0.000 0.276 236 I C -1.834 174.303 176.117 0.033 0.000 1.139 236 I CA -1.576 59.753 61.300 0.048 0.000 1.133 236 I CB 1.751 39.789 38.000 0.063 0.000 1.327 236 I HN 0.103 nan 8.210 nan 0.000 0.520 237 P HA -0.270 nan 4.420 nan 0.000 0.219 237 P C 1.609 178.924 177.300 0.025 0.000 1.161 237 P CA 1.677 64.792 63.100 0.025 0.000 0.909 237 P CB 0.067 31.784 31.700 0.029 0.000 0.793 238 S N -2.016 113.703 115.700 0.031 0.000 2.571 238 S HA -0.114 4.356 4.470 0.000 0.000 0.245 238 S C 1.354 175.970 174.600 0.027 0.000 0.976 238 S CA 1.523 59.740 58.200 0.028 0.000 0.954 238 S CB -1.661 61.557 63.200 0.030 0.000 0.756 238 S HN 0.368 nan 8.310 nan 0.000 0.535 239 T N -2.334 112.234 114.554 0.023 0.000 3.132 239 T HA 0.304 4.654 4.350 0.000 0.000 0.274 239 T C 0.216 174.925 174.700 0.015 0.000 1.011 239 T CA -0.704 61.407 62.100 0.019 0.000 0.899 239 T CB -0.017 68.857 68.868 0.011 0.000 1.089 239 T HN 0.041 nan 8.240 nan 0.000 0.543 240 K N 1.637 122.046 120.400 0.015 0.000 2.448 240 K HA 0.342 4.662 4.320 0.000 0.000 0.278 240 K C 1.474 178.082 176.600 0.013 0.000 1.009 240 K CA 1.023 57.316 56.287 0.011 0.000 0.995 240 K CB 0.531 33.037 32.500 0.010 0.000 0.917 240 K HN 0.496 nan 8.250 nan 0.000 0.481 241 G N 2.851 111.657 108.800 0.010 0.000 2.196 241 G HA2 -0.352 3.608 3.960 0.000 0.000 0.268 241 G HA3 -0.352 3.608 3.960 0.000 0.000 0.268 241 G C 0.825 175.735 174.900 0.017 0.000 0.975 241 G CA 0.929 46.036 45.100 0.011 0.000 0.648 241 G HN 0.661 nan 8.290 nan 0.000 0.538 242 K N -1.477 118.934 120.400 0.019 0.000 2.348 242 K HA 0.390 4.710 4.320 0.000 0.000 0.194 242 K C 0.360 176.977 176.600 0.027 0.000 1.052 242 K CA 0.146 56.450 56.287 0.028 0.000 1.004 242 K CB 0.496 33.018 32.500 0.036 0.000 0.873 242 K HN 0.261 nan 8.250 nan 0.000 0.523 243 L N 0.115 121.348 121.223 0.016 0.000 2.333 243 L HA 0.480 4.820 4.340 0.000 0.000 0.269 243 L C -0.295 176.577 176.870 0.003 0.000 1.010 243 L CA -0.161 54.684 54.840 0.009 0.000 0.818 243 L CB 2.079 44.136 42.059 -0.003 0.000 1.306 243 L HN -0.144 nan 8.230 nan 0.000 0.430 244 T N 0.309 114.864 114.554 0.002 0.000 2.907 244 T HA 0.736 5.087 4.350 0.000 0.000 0.344 244 T C -1.068 173.630 174.700 -0.003 0.000 1.675 244 T CA 0.016 62.114 62.100 -0.004 0.000 1.076 244 T CB 1.290 70.157 68.868 -0.001 0.000 1.483 244 T HN 0.973 nan 8.240 nan 0.000 0.487 245 G N 1.930 110.723 108.800 -0.011 0.000 2.608 245 G HA2 0.701 4.661 3.960 0.000 0.000 0.291 245 G HA3 0.701 4.661 3.960 0.000 0.000 0.291 245 G C -1.170 173.713 174.900 -0.029 0.000 1.425 245 G CA -0.498 44.598 45.100 -0.007 0.000 0.787 245 G HN 1.029 nan 8.290 nan 0.000 0.484 246 M N -0.940 118.641 119.600 -0.032 0.000 2.719 246 M HA 0.890 5.371 4.480 0.000 0.000 0.291 246 M C -0.617 175.623 176.300 -0.099 0.000 1.264 246 M CA -0.894 54.345 55.300 -0.101 0.000 0.811 246 M CB 2.204 34.702 32.600 -0.169 0.000 1.756 246 M HN 0.757 nan 8.290 nan 0.000 0.464 247 S N -0.164 115.416 115.700 -0.200 0.000 2.599 247 S HA 0.835 5.305 4.470 0.000 0.000 0.294 247 S C -1.937 172.491 174.600 -0.287 0.000 1.094 247 S CA -0.589 57.545 58.200 -0.109 0.000 0.931 247 S CB 1.376 64.544 63.200 -0.054 0.000 1.093 247 S HN 0.590 nan 8.310 nan 0.000 0.488 248 F N 2.884 122.863 119.950 0.048 0.000 2.610 248 F HA 0.489 5.016 4.527 0.000 0.000 0.355 248 F C 0.371 176.216 175.800 0.074 0.000 1.140 248 F CA -0.813 57.216 58.000 0.048 0.000 1.037 248 F CB 1.332 40.351 39.000 0.032 0.000 1.287 248 F HN 0.351 nan 8.300 nan 0.000 0.457 249 R N 2.884 123.515 120.500 0.218 0.000 2.370 249 R HA 0.458 4.798 4.340 0.000 0.000 0.309 249 R C -0.390 176.036 176.300 0.211 0.000 1.059 249 R CA -0.244 55.980 56.100 0.207 0.000 0.981 249 R CB 0.690 31.090 30.300 0.166 0.000 0.972 249 R HN 0.474 nan 8.270 nan 0.000 0.437 250 V N 0.497 120.524 119.914 0.189 0.000 3.001 250 V HA 0.488 4.608 4.120 0.000 0.000 0.314 250 V C -2.314 173.903 176.094 0.206 0.000 1.099 250 V CA -2.820 59.578 62.300 0.162 0.000 0.989 250 V CB 2.329 34.209 31.823 0.096 0.000 1.040 250 V HN 0.403 nan 8.190 nan 0.000 0.434 251 P HA 0.043 nan 4.420 nan 0.000 0.236 251 P C 0.016 177.434 177.300 0.196 0.000 1.360 251 P CA 1.169 64.459 63.100 0.315 0.000 0.829 251 P CB -1.012 30.797 31.700 0.181 0.000 1.635 252 T N -4.625 109.872 114.554 -0.094 0.000 2.893 252 T HA 0.414 4.764 4.350 0.000 0.000 0.293 252 T C -2.228 171.962 174.700 -0.850 0.000 1.027 252 T CA -2.492 59.432 62.100 -0.293 0.000 0.988 252 T CB 2.550 71.318 68.868 -0.167 0.000 1.043 252 T HN -0.205 nan 8.240 nan 0.000 0.461 253 P HA 0.126 nan 4.420 nan 0.000 0.223 253 P C -0.103 176.974 177.300 -0.371 0.000 1.151 253 P CA 0.964 63.726 63.100 -0.563 0.000 0.787 253 P CB 0.130 31.719 31.700 -0.184 0.000 0.788 254 D N -2.446 117.772 120.400 -0.303 0.000 2.694 254 D HA 0.331 4.971 4.640 0.000 0.000 0.260 254 D C -1.606 174.576 176.300 -0.197 0.000 1.250 254 D CA -0.406 53.464 54.000 -0.218 0.000 0.763 254 D CB 1.204 41.902 40.800 -0.170 0.000 1.311 254 D HN -0.240 nan 8.370 nan 0.000 0.420 255 V N 0.469 120.259 119.914 -0.206 0.000 3.322 255 V HA 0.035 4.155 4.120 0.000 0.000 0.477 255 V C -0.597 175.287 176.094 -0.349 0.000 0.682 255 V CA 0.538 62.715 62.300 -0.204 0.000 2.020 255 V CB -1.036 30.770 31.823 -0.028 0.000 2.473 255 V HN 0.658 nan 8.190 nan 0.000 0.500 256 S N 2.817 118.126 115.700 -0.653 0.000 2.634 256 S HA 0.902 5.373 4.470 0.000 0.000 0.296 256 S C -0.498 173.780 174.600 -0.537 0.000 1.104 256 S CA -0.337 57.428 58.200 -0.725 0.000 0.920 256 S CB 2.589 65.074 63.200 -1.191 0.000 1.111 256 S HN 1.471 nan 8.310 nan 0.000 0.493 257 V N 1.453 121.150 119.914 -0.361 0.000 2.735 257 V HA 0.717 4.837 4.120 0.000 0.000 0.310 257 V C -1.357 174.663 176.094 -0.123 0.000 1.061 257 V CA -0.516 61.531 62.300 -0.422 0.000 0.913 257 V CB 1.948 33.133 31.823 -1.063 0.000 1.005 257 V HN 0.679 nan 8.190 nan 0.000 0.428 258 V N 5.021 124.881 119.914 -0.089 0.000 2.370 258 V HA 0.440 4.561 4.120 0.000 0.000 0.283 258 V C -0.647 175.395 176.094 -0.087 0.000 1.023 258 V CA -0.370 61.907 62.300 -0.039 0.000 0.857 258 V CB 1.716 33.511 31.823 -0.048 0.000 0.985 258 V HN 1.003 nan 8.190 nan 0.000 0.443 259 D N 4.794 125.166 120.400 -0.047 0.000 2.477 259 D HA 0.365 5.005 4.640 0.000 0.000 0.239 259 D C -0.757 175.548 176.300 0.007 0.000 1.102 259 D CA -0.376 53.606 54.000 -0.029 0.000 0.901 259 D CB 1.093 41.877 40.800 -0.028 0.000 1.026 259 D HN 0.337 nan 8.370 nan 0.000 0.515 260 L N 3.477 124.706 121.223 0.011 0.000 2.275 260 L HA 0.556 4.896 4.340 0.000 0.000 0.288 260 L C -0.668 176.254 176.870 0.086 0.000 1.046 260 L CA 0.049 54.902 54.840 0.022 0.000 0.805 260 L CB 1.497 43.534 42.059 -0.036 0.000 1.193 260 L HN 0.277 nan 8.230 nan 0.000 0.426 261 T N 6.874 121.470 114.554 0.069 0.000 2.770 261 T HA 0.689 5.040 4.350 0.000 0.000 0.283 261 T C -0.868 173.850 174.700 0.030 0.000 0.988 261 T CA -0.063 62.040 62.100 0.005 0.000 0.957 261 T CB 0.462 69.280 68.868 -0.082 0.000 0.930 261 T HN 0.473 nan 8.240 nan 0.000 0.443 262 F N 0.658 120.425 119.950 -0.304 0.000 2.686 262 F HA 0.762 5.289 4.527 0.000 0.000 0.311 262 F C -1.108 174.533 175.800 -0.266 0.000 1.128 262 F CA -1.822 56.038 58.000 -0.234 0.000 0.946 262 F CB 1.485 40.431 39.000 -0.090 0.000 1.336 262 F HN 0.394 nan 8.300 nan 0.000 0.457 263 R N 2.083 122.355 120.500 -0.380 0.000 2.338 263 R HA 0.830 5.170 4.340 0.000 0.000 0.317 263 R C -0.404 175.804 176.300 -0.153 0.000 0.968 263 R CA -0.592 55.287 56.100 -0.368 0.000 0.849 263 R CB 1.468 31.700 30.300 -0.114 0.000 1.128 263 R HN 1.119 nan 8.270 nan 0.000 0.448 264 A N 2.410 125.143 122.820 -0.144 0.000 2.280 264 A HA 0.210 4.531 4.320 0.000 0.000 0.268 264 A C 0.690 178.350 177.584 0.126 0.000 1.111 264 A CA -0.275 51.850 52.037 0.146 0.000 0.814 264 A CB 0.602 19.768 19.000 0.277 0.000 1.093 264 A HN 0.860 nan 8.150 nan 0.000 0.498 265 T N -0.091 114.554 114.554 0.153 0.000 2.976 265 T HA 0.083 4.434 4.350 0.000 0.000 0.257 265 T C 0.926 175.670 174.700 0.073 0.000 1.051 265 T CA 1.377 63.534 62.100 0.096 0.000 1.141 265 T CB -0.139 68.780 68.868 0.084 0.000 0.881 265 T HN 0.810 nan 8.240 nan 0.000 0.461 266 R N 0.917 121.468 120.500 0.085 0.000 2.892 266 R HA 0.556 4.896 4.340 0.000 0.000 0.265 266 R C -1.592 174.767 176.300 0.098 0.000 1.025 266 R CA -0.950 55.187 56.100 0.061 0.000 0.982 266 R CB 0.802 31.114 30.300 0.020 0.000 1.185 266 R HN -0.145 nan 8.270 nan 0.000 0.484 267 D N 0.664 121.112 120.400 0.079 0.000 2.424 267 D HA 0.194 4.834 4.640 0.000 0.000 0.244 267 D C -0.223 176.158 176.300 0.135 0.000 1.134 267 D CA 0.726 54.793 54.000 0.112 0.000 0.881 267 D CB 1.613 42.459 40.800 0.076 0.000 1.191 267 D HN 0.551 nan 8.370 nan 0.000 0.445 268 T N -0.643 114.044 114.554 0.221 0.000 2.648 268 T HA 0.542 4.893 4.350 0.000 0.000 0.304 268 T C -1.453 173.380 174.700 0.221 0.000 1.312 268 T CA -0.513 61.708 62.100 0.202 0.000 1.023 268 T CB 0.850 69.882 68.868 0.272 0.000 1.612 268 T HN 0.368 nan 8.240 nan 0.000 0.487 269 S N 0.177 115.919 115.700 0.070 0.000 2.627 269 S HA 0.588 5.058 4.470 0.000 0.000 0.283 269 S C 0.717 175.137 174.600 -0.299 0.000 1.127 269 S CA -0.674 57.528 58.200 0.004 0.000 0.863 269 S CB 1.309 64.549 63.200 0.066 0.000 1.121 269 S HN 0.634 nan 8.310 nan 0.000 0.479 270 I N 1.257 121.690 120.570 -0.228 0.000 2.454 270 I HA -0.086 4.084 4.170 0.000 0.000 0.254 270 I C 2.203 178.235 176.117 -0.141 0.000 1.156 270 I CA 1.726 62.865 61.300 -0.268 0.000 1.433 270 I CB -0.665 37.343 38.000 0.013 0.000 1.082 270 I HN 0.765 nan 8.210 nan 0.000 0.432 271 Q N 0.240 120.007 119.800 -0.054 0.000 2.079 271 Q HA -0.163 4.178 4.340 0.000 0.000 0.200 271 Q C 2.161 178.143 176.000 -0.031 0.000 0.974 271 Q CA 1.704 57.496 55.803 -0.018 0.000 0.840 271 Q CB -0.301 28.445 28.738 0.014 0.000 0.898 271 Q HN 0.524 nan 8.270 nan 0.000 0.430 272 E N 0.133 120.327 120.200 -0.010 0.000 2.070 272 E HA -0.208 4.142 4.350 0.000 0.000 0.197 272 E C 1.910 178.522 176.600 0.019 0.000 1.004 272 E CA 1.236 57.687 56.400 0.085 0.000 0.805 272 E CB -0.215 29.623 29.700 0.230 0.000 0.744 272 E HN 0.354 nan 8.360 nan 0.000 0.451 273 I N 0.938 121.349 120.570 -0.265 0.000 2.179 273 I HA -0.275 3.895 4.170 0.000 0.000 0.242 273 I C 2.344 178.222 176.117 -0.398 0.000 1.088 273 I CA 1.464 62.382 61.300 -0.636 0.000 1.357 273 I CB -0.305 37.274 38.000 -0.702 0.000 1.051 273 I HN 0.116 nan 8.210 nan 0.000 0.409 274 D N 1.040 121.313 120.400 -0.211 0.000 2.123 274 D HA -0.212 4.428 4.640 0.000 0.000 0.196 274 D C 2.167 178.387 176.300 -0.133 0.000 0.992 274 D CA 1.570 55.519 54.000 -0.085 0.000 0.833 274 D CB 0.113 40.950 40.800 0.062 0.000 0.954 274 D HN 0.180 nan 8.370 nan 0.000 0.455 275 K N -0.150 120.190 120.400 -0.099 0.000 2.062 275 K HA 0.009 4.329 4.320 0.000 0.000 0.205 275 K C 2.236 178.770 176.600 -0.111 0.000 1.051 275 K CA 0.924 57.157 56.287 -0.091 0.000 0.941 275 K CB -0.121 32.362 32.500 -0.028 0.000 0.719 275 K HN 0.140 nan 8.250 nan 0.000 0.440 276 A N 1.632 124.405 122.820 -0.078 0.000 1.933 276 A HA -0.149 4.171 4.320 0.000 0.000 0.218 276 A C 2.105 179.602 177.584 -0.146 0.000 1.175 276 A CA 1.282 53.305 52.037 -0.023 0.000 0.628 276 A CB -0.574 18.511 19.000 0.141 0.000 0.814 276 A HN 0.162 nan 8.150 nan 0.000 0.444 277 I N -0.650 119.729 120.570 -0.318 0.000 2.202 277 I HA -0.256 3.915 4.170 0.000 0.000 0.242 277 I C 2.466 178.375 176.117 -0.346 0.000 1.091 277 I CA 1.553 62.607 61.300 -0.410 0.000 1.368 277 I CB -0.363 37.148 38.000 -0.814 0.000 1.058 277 I HN 0.288 nan 8.210 nan 0.000 0.410 278 K N 0.724 120.855 120.400 -0.449 0.000 2.032 278 K HA -0.222 4.098 4.320 0.000 0.000 0.209 278 K C 2.259 178.650 176.600 -0.349 0.000 1.048 278 K CA 1.177 57.020 56.287 -0.741 0.000 0.927 278 K CB -0.227 31.691 32.500 -0.970 0.000 0.712 278 K HN 0.104 nan 8.250 nan 0.000 0.441 279 K N 1.212 121.490 120.400 -0.204 0.000 2.063 279 K HA -0.145 4.175 4.320 0.000 0.000 0.208 279 K C 2.029 178.608 176.600 -0.035 0.000 1.048 279 K CA 1.690 57.937 56.287 -0.067 0.000 0.928 279 K CB -0.194 32.299 32.500 -0.011 0.000 0.713 279 K HN 0.158 nan 8.250 nan 0.000 0.442 280 A N 0.752 123.515 122.820 -0.095 0.000 1.930 280 A HA -0.016 4.304 4.320 0.000 0.000 0.217 280 A C 2.312 179.714 177.584 -0.304 0.000 1.175 280 A CA 1.797 53.664 52.037 -0.283 0.000 0.627 280 A CB -0.554 18.209 19.000 -0.395 0.000 0.815 280 A HN 0.409 nan 8.150 nan 0.000 0.443 281 A N -0.689 122.045 122.820 -0.143 0.000 2.070 281 A HA -0.152 4.168 4.320 0.000 0.000 0.220 281 A C 1.936 179.564 177.584 0.074 0.000 1.159 281 A CA 1.525 53.568 52.037 0.008 0.000 0.656 281 A CB -0.385 18.752 19.000 0.228 0.000 0.800 281 A HN 0.666 nan 8.150 nan 0.000 0.453 282 Q N -0.828 119.014 119.800 0.070 0.000 2.319 282 Q HA 0.072 4.412 4.340 0.000 0.000 0.202 282 Q C 1.294 177.331 176.000 0.061 0.000 0.896 282 Q CA 0.891 56.754 55.803 0.100 0.000 0.942 282 Q CB 0.373 29.186 28.738 0.125 0.000 1.083 282 Q HN 0.865 nan 8.270 nan 0.000 0.510 283 T N -2.897 111.675 114.554 0.031 0.000 2.206 283 T HA -0.034 4.316 4.350 0.000 0.000 0.168 283 T C 1.206 175.962 174.700 0.092 0.000 0.753 283 T CA -0.031 62.124 62.100 0.092 0.000 1.041 283 T CB -0.884 68.099 68.868 0.192 0.000 2.919 283 T HN 0.178 nan 8.240 nan 0.000 0.392 284 Y N 1.130 121.451 120.300 0.035 0.000 2.680 284 Y HA 0.438 4.988 4.550 0.000 0.000 0.303 284 Y C 1.675 177.600 175.900 0.042 0.000 1.166 284 Y CA 0.018 58.140 58.100 0.037 0.000 1.344 284 Y CB -0.746 37.739 38.460 0.042 0.000 1.002 284 Y HN 0.098 nan 8.280 nan 0.000 0.537 285 M N 0.338 119.735 119.600 -0.338 0.000 2.306 285 M HA 0.191 4.671 4.480 0.000 0.000 0.292 285 M C 0.265 176.506 176.300 -0.099 0.000 1.018 285 M CA -0.254 54.893 55.300 -0.254 0.000 1.007 285 M CB -0.101 32.265 32.600 -0.390 0.000 1.510 285 M HN 0.128 nan 8.290 nan 0.000 0.537 286 K N 0.807 121.177 120.400 -0.050 0.000 2.484 286 K HA 0.244 4.564 4.320 0.000 0.000 0.280 286 K C 1.202 177.801 176.600 -0.003 0.000 1.013 286 K CA 1.405 57.691 56.287 -0.001 0.000 1.029 286 K CB 0.337 32.850 32.500 0.020 0.000 0.902 286 K HN 0.441 nan 8.250 nan 0.000 0.481 287 G N 3.696 112.497 108.800 0.002 0.000 2.308 287 G HA2 -0.230 3.731 3.960 0.000 0.000 0.221 287 G HA3 -0.230 3.731 3.960 0.000 0.000 0.221 287 G C 0.608 175.502 174.900 -0.011 0.000 1.032 287 G CA 0.155 45.251 45.100 -0.007 0.000 0.623 287 G HN 0.530 nan 8.290 nan 0.000 0.506 288 I N 0.114 120.675 120.570 -0.014 0.000 2.947 288 I HA 0.418 4.588 4.170 0.000 0.000 0.263 288 I C 0.887 177.008 176.117 0.007 0.000 1.130 288 I CA 0.574 61.864 61.300 -0.016 0.000 1.448 288 I CB -0.054 37.920 38.000 -0.044 0.000 1.222 288 I HN 0.271 nan 8.210 nan 0.000 0.453 289 L N 1.763 122.989 121.223 0.004 0.000 2.343 289 L HA 0.664 5.004 4.340 0.000 0.000 0.278 289 L C -0.389 176.543 176.870 0.103 0.000 0.996 289 L CA -0.071 54.793 54.840 0.041 0.000 0.831 289 L CB 1.054 43.105 42.059 -0.014 0.000 1.232 289 L HN 0.123 nan 8.230 nan 0.000 0.413 290 G N 3.365 112.265 108.800 0.167 0.000 2.932 290 G HA2 0.729 4.690 3.960 0.000 0.000 0.283 290 G HA3 0.729 4.690 3.960 0.000 0.000 0.283 290 G C -1.310 173.821 174.900 0.385 0.000 1.336 290 G CA -0.556 44.679 45.100 0.225 0.000 1.056 290 G HN 0.644 nan 8.290 nan 0.000 0.522 291 F N -2.525 117.516 119.950 0.151 0.000 2.869 291 F HA 0.885 5.412 4.527 0.000 0.000 0.325 291 F C -0.637 175.230 175.800 0.112 0.000 1.184 291 F CA -1.319 56.798 58.000 0.194 0.000 0.951 291 F CB 1.813 40.984 39.000 0.284 0.000 1.421 291 F HN 0.723 nan 8.300 nan 0.000 0.501 292 T N -0.407 114.211 114.554 0.107 0.000 3.159 292 T HA 0.261 4.612 4.350 0.000 0.000 0.343 292 T C -1.316 173.425 174.700 0.068 0.000 1.364 292 T CA -0.514 61.548 62.100 -0.063 0.000 1.102 292 T CB 1.226 70.052 68.868 -0.070 0.000 1.263 292 T HN 0.735 nan 8.240 nan 0.000 0.477 293 D N 2.683 123.107 120.400 0.040 0.000 2.340 293 D HA 0.163 4.803 4.640 0.000 0.000 0.217 293 D C 0.336 176.640 176.300 0.008 0.000 1.081 293 D CA 0.191 54.227 54.000 0.061 0.000 0.842 293 D CB 0.821 41.673 40.800 0.087 0.000 0.934 293 D HN 0.614 nan 8.370 nan 0.000 0.511 294 E N 0.974 121.154 120.200 -0.033 0.000 2.283 294 E HA 0.128 4.478 4.350 0.000 0.000 0.271 294 E C 0.074 176.650 176.600 -0.041 0.000 1.031 294 E CA -0.532 55.833 56.400 -0.057 0.000 0.868 294 E CB 1.186 30.816 29.700 -0.117 0.000 1.094 294 E HN -0.123 nan 8.360 nan 0.000 0.401 295 E N 2.340 122.516 120.200 -0.040 0.000 2.222 295 E HA 0.074 4.424 4.350 0.000 0.000 0.312 295 E C -0.201 176.368 176.600 -0.052 0.000 1.263 295 E CA 0.177 56.566 56.400 -0.018 0.000 1.356 295 E CB -0.621 29.070 29.700 -0.014 0.000 1.180 295 E HN 0.312 nan 8.360 nan 0.000 0.494 296 L N 0.467 121.645 121.223 -0.075 0.000 2.454 296 L HA 0.469 4.809 4.340 0.000 0.000 0.256 296 L C 0.671 177.458 176.870 -0.139 0.000 1.136 296 L CA -0.987 53.742 54.840 -0.185 0.000 0.804 296 L CB 0.779 42.602 42.059 -0.392 0.000 1.181 296 L HN 0.028 nan 8.230 nan 0.000 0.469 297 V N -3.182 116.593 119.914 -0.231 0.000 3.130 297 V HA 0.370 4.490 4.120 0.000 0.000 0.310 297 V C 0.759 176.657 176.094 -0.327 0.000 1.158 297 V CA -0.096 62.084 62.300 -0.199 0.000 1.029 297 V CB 1.417 33.212 31.823 -0.046 0.000 1.057 297 V HN 0.901 nan 8.190 nan 0.000 0.436 298 S N 1.968 117.555 115.700 -0.187 0.000 2.407 298 S HA -0.333 4.138 4.470 0.000 0.000 0.244 298 S C 2.038 176.650 174.600 0.021 0.000 1.077 298 S CA 2.534 60.744 58.200 0.017 0.000 1.159 298 S CB -1.446 61.883 63.200 0.216 0.000 1.045 298 S HN 2.080 nan 8.310 nan 0.000 0.438 299 A N 2.586 125.384 122.820 -0.037 0.000 1.958 299 A HA -0.224 4.096 4.320 0.000 0.000 0.221 299 A C 1.890 179.397 177.584 -0.129 0.000 1.178 299 A CA 1.989 53.980 52.037 -0.076 0.000 0.642 299 A CB -1.115 17.832 19.000 -0.088 0.000 0.816 299 A HN 0.614 nan 8.150 nan 0.000 0.453 300 D N -1.319 118.950 120.400 -0.218 0.000 2.351 300 D HA -0.077 4.564 4.640 0.000 0.000 0.216 300 D C 0.673 176.617 176.300 -0.594 0.000 0.968 300 D CA 0.889 54.628 54.000 -0.435 0.000 0.899 300 D CB -0.248 40.181 40.800 -0.618 0.000 0.907 300 D HN 0.636 nan 8.370 nan 0.000 0.514 301 F N 0.168 119.961 119.950 -0.261 0.000 2.653 301 F HA 0.272 4.799 4.527 0.000 0.000 0.304 301 F C 1.119 176.856 175.800 -0.104 0.000 1.092 301 F CA -0.524 57.373 58.000 -0.171 0.000 1.279 301 F CB 0.320 39.237 39.000 -0.139 0.000 1.044 301 F HN -0.259 nan 8.300 nan 0.000 0.564 302 I N 1.872 122.436 120.570 -0.009 0.000 2.710 302 I HA -0.143 4.028 4.170 0.000 0.000 0.286 302 I C 0.547 176.583 176.117 -0.136 0.000 1.181 302 I CA 0.468 61.730 61.300 -0.063 0.000 1.430 302 I CB 0.130 38.044 38.000 -0.144 0.000 1.367 302 I HN 0.345 nan 8.210 nan 0.000 0.577 303 N N 2.738 121.303 118.700 -0.226 0.000 2.800 303 N HA -0.192 4.548 4.740 0.000 0.000 0.250 303 N C -0.175 175.281 175.510 -0.090 0.000 1.078 303 N CA 0.807 53.465 53.050 -0.654 0.000 0.804 303 N CB -1.056 37.044 38.487 -0.646 0.000 1.135 303 N HN 0.647 nan 8.380 nan 0.000 0.565 304 D N 1.234 121.704 120.400 0.117 0.000 2.393 304 D HA 0.108 4.748 4.640 0.000 0.000 0.232 304 D C 1.099 177.569 176.300 0.283 0.000 1.192 304 D CA -0.267 53.838 54.000 0.174 0.000 0.882 304 D CB -0.120 40.791 40.800 0.185 0.000 1.038 304 D HN 0.456 nan 8.370 nan 0.000 0.499 305 N N 2.639 121.452 118.700 0.188 0.000 2.515 305 N HA -0.067 4.673 4.740 0.000 0.000 0.191 305 N C 0.171 175.663 175.510 -0.030 0.000 1.182 305 N CA -0.402 52.610 53.050 -0.063 0.000 0.879 305 N CB 0.336 38.410 38.487 -0.688 0.000 0.984 305 N HN -0.005 nan 8.380 nan 0.000 0.453 306 R N 0.665 121.202 120.500 0.063 0.000 2.491 306 R HA 0.153 4.494 4.340 0.000 0.000 0.283 306 R C 1.008 177.375 176.300 0.111 0.000 1.072 306 R CA -0.059 56.083 56.100 0.070 0.000 1.048 306 R CB 0.885 31.244 30.300 0.099 0.000 0.983 306 R HN 0.027 nan 8.270 nan 0.000 0.450 307 S N 0.173 115.917 115.700 0.074 0.000 2.382 307 S HA -0.091 4.380 4.470 0.000 0.000 0.228 307 S C 0.530 175.186 174.600 0.094 0.000 1.027 307 S CA 1.334 59.583 58.200 0.082 0.000 0.991 307 S CB 0.031 63.248 63.200 0.027 0.000 0.823 307 S HN 0.574 nan 8.310 nan 0.000 0.469 308 S N 0.035 115.793 115.700 0.095 0.000 2.649 308 S HA 0.454 4.924 4.470 0.000 0.000 0.274 308 S C -1.318 173.390 174.600 0.180 0.000 1.176 308 S CA -0.631 57.637 58.200 0.112 0.000 0.988 308 S CB 1.761 64.977 63.200 0.027 0.000 1.071 308 S HN 0.059 nan 8.310 nan 0.000 0.478 309 V N 7.692 127.759 119.914 0.256 0.000 2.284 309 V HA 0.516 4.636 4.120 0.000 0.000 0.274 309 V C -0.767 175.560 176.094 0.388 0.000 1.023 309 V CA -0.632 61.865 62.300 0.327 0.000 0.808 309 V CB 0.356 32.415 31.823 0.393 0.000 1.035 309 V HN 0.919 nan 8.190 nan 0.000 0.445 310 Y N 5.321 125.765 120.300 0.239 0.000 2.810 310 Y HA 0.159 4.709 4.550 0.000 0.000 0.332 310 Y C 0.487 176.567 175.900 0.300 0.000 1.243 310 Y CA 0.310 58.538 58.100 0.214 0.000 1.537 310 Y CB 0.566 39.120 38.460 0.156 0.000 1.265 310 Y HN 0.768 nan 8.280 nan 0.000 0.572 311 D N 4.802 125.057 120.400 -0.242 0.000 2.479 311 D HA 0.070 4.710 4.640 0.000 0.000 0.218 311 D C 0.824 176.758 176.300 -0.610 0.000 1.131 311 D CA 0.243 54.134 54.000 -0.182 0.000 0.916 311 D CB 1.168 42.086 40.800 0.197 0.000 1.022 311 D HN 0.766 nan 8.370 nan 0.000 0.515 312 S N 3.850 119.172 115.700 -0.630 0.000 2.351 312 S HA -0.168 4.302 4.470 0.000 0.000 0.220 312 S C 1.786 176.313 174.600 -0.123 0.000 1.035 312 S CA 1.036 58.993 58.200 -0.405 0.000 1.031 312 S CB 0.095 63.274 63.200 -0.035 0.000 0.928 312 S HN 0.386 nan 8.310 nan 0.000 0.433 313 K N 1.360 121.737 120.400 -0.038 0.000 2.044 313 K HA -0.037 4.284 4.320 0.000 0.000 0.210 313 K C 2.384 178.996 176.600 0.020 0.000 1.049 313 K CA 1.401 57.696 56.287 0.012 0.000 0.927 313 K CB -1.178 31.341 32.500 0.030 0.000 0.713 313 K HN 0.475 nan 8.250 nan 0.000 0.443 314 A N 0.883 123.716 122.820 0.022 0.000 1.883 314 A HA -0.171 4.150 4.320 0.000 0.000 0.217 314 A C 2.407 180.011 177.584 0.033 0.000 1.186 314 A CA 2.455 54.517 52.037 0.043 0.000 0.624 314 A CB -1.018 18.025 19.000 0.071 0.000 0.822 314 A HN 0.367 nan 8.150 nan 0.000 0.444 315 T N 0.574 115.132 114.554 0.007 0.000 2.668 315 T HA -0.082 4.268 4.350 0.000 0.000 0.262 315 T C 1.866 176.621 174.700 0.092 0.000 1.045 315 T CA 1.501 63.646 62.100 0.075 0.000 1.152 315 T CB -0.485 68.474 68.868 0.151 0.000 0.864 315 T HN 0.352 nan 8.240 nan 0.000 0.419 316 L N 0.757 122.025 121.223 0.075 0.000 2.042 316 L HA -0.166 4.174 4.340 0.000 0.000 0.210 316 L C 2.771 179.684 176.870 0.071 0.000 1.076 316 L CA 1.468 56.355 54.840 0.077 0.000 0.749 316 L CB -0.593 41.505 42.059 0.064 0.000 0.893 316 L HN 0.325 nan 8.230 nan 0.000 0.432 317 Q N -0.530 119.305 119.800 0.059 0.000 2.435 317 Q HA -0.021 4.320 4.340 0.000 0.000 0.207 317 Q C 0.549 176.584 176.000 0.059 0.000 0.956 317 Q CA 0.481 56.317 55.803 0.054 0.000 0.917 317 Q CB 0.242 29.008 28.738 0.045 0.000 0.997 317 Q HN 0.457 nan 8.270 nan 0.000 0.497 318 N N 0.427 119.169 118.700 0.070 0.000 2.416 318 N HA 0.154 4.895 4.740 0.000 0.000 0.267 318 N C -0.903 174.663 175.510 0.094 0.000 1.294 318 N CA 0.039 53.131 53.050 0.071 0.000 0.891 318 N CB 0.624 39.147 38.487 0.059 0.000 1.238 318 N HN 0.122 nan 8.380 nan 0.000 0.508 319 N N 0.356 119.123 118.700 0.112 0.000 2.402 319 N HA 0.406 5.146 4.740 0.000 0.000 0.294 319 N C -0.242 175.341 175.510 0.122 0.000 1.203 319 N CA -0.512 52.627 53.050 0.148 0.000 0.838 319 N CB 2.172 40.791 38.487 0.219 0.000 1.306 319 N HN -0.009 nan 8.380 nan 0.000 0.510 320 L N 2.981 124.275 121.223 0.117 0.000 2.499 320 L HA 0.073 4.413 4.340 0.000 0.000 0.273 320 L C -0.675 176.251 176.870 0.094 0.000 1.195 320 L CA -1.050 53.836 54.840 0.076 0.000 0.882 320 L CB 0.438 42.517 42.059 0.033 0.000 1.133 320 L HN 0.438 nan 8.230 nan 0.000 0.483 321 P HA -0.187 nan 4.420 nan 0.000 0.217 321 P C 0.869 178.216 177.300 0.079 0.000 1.162 321 P CA 1.713 64.853 63.100 0.067 0.000 0.901 321 P CB 0.226 31.953 31.700 0.044 0.000 0.793 322 G N -1.132 107.709 108.800 0.068 0.000 3.774 322 G HA2 0.105 4.065 3.960 0.000 0.000 0.287 322 G HA3 0.105 4.065 3.960 0.000 0.000 0.287 322 G C 0.092 175.045 174.900 0.088 0.000 1.030 322 G CA -0.100 45.045 45.100 0.075 0.000 0.824 322 G HN 0.187 nan 8.290 nan 0.000 0.518 323 E N 0.882 121.141 120.200 0.098 0.000 2.437 323 E HA 0.200 4.550 4.350 0.000 0.000 0.263 323 E C 1.024 177.715 176.600 0.152 0.000 1.030 323 E CA 0.477 56.897 56.400 0.033 0.000 0.934 323 E CB 0.610 30.260 29.700 -0.083 0.000 0.943 323 E HN 0.197 nan 8.360 nan 0.000 0.444 324 K N 2.898 123.312 120.400 0.024 0.000 2.440 324 K HA 0.245 4.565 4.320 0.000 0.000 0.207 324 K C 0.720 177.398 176.600 0.131 0.000 1.112 324 K CA -0.233 56.188 56.287 0.223 0.000 1.036 324 K CB 0.898 33.473 32.500 0.125 0.000 0.935 324 K HN 0.263 nan 8.250 nan 0.000 0.564 325 R N -0.722 119.537 120.500 -0.403 0.000 2.769 325 R HA 0.172 4.512 4.340 0.000 0.000 0.191 325 R C -0.187 175.627 176.300 -0.809 0.000 0.881 325 R CA -0.025 55.864 56.100 -0.352 0.000 1.133 325 R CB 0.103 30.330 30.300 -0.122 0.000 1.607 325 R HN -0.041 nan 8.270 nan 0.000 0.613 326 F N 2.359 121.712 119.950 -0.994 0.000 2.405 326 F HA 0.403 4.930 4.527 0.000 0.000 0.358 326 F C -0.762 174.455 175.800 -0.971 0.000 1.151 326 F CA -0.423 57.117 58.000 -0.766 0.000 1.161 326 F CB 0.121 38.865 39.000 -0.426 0.000 1.245 326 F HN -0.233 nan 8.300 nan 0.000 0.545 327 F N 3.983 123.630 119.950 -0.505 0.000 2.593 327 F HA 0.499 5.026 4.527 0.000 0.000 0.320 327 F C -0.442 175.267 175.800 -0.152 0.000 1.060 327 F CA -1.254 56.593 58.000 -0.254 0.000 0.940 327 F CB 1.819 40.680 39.000 -0.231 0.000 1.268 327 F HN 0.124 nan 8.300 nan 0.000 0.475 328 K N 1.538 122.081 120.400 0.238 0.000 2.376 328 K HA 0.767 5.087 4.320 0.000 0.000 0.257 328 K C -2.121 174.603 176.600 0.207 0.000 0.939 328 K CA -0.493 55.902 56.287 0.180 0.000 0.809 328 K CB 1.849 34.424 32.500 0.124 0.000 1.121 328 K HN 0.536 nan 8.250 nan 0.000 0.425 329 V N 4.328 124.350 119.914 0.180 0.000 2.487 329 V HA 0.375 4.496 4.120 0.000 0.000 0.298 329 V C -0.610 175.554 176.094 0.117 0.000 1.028 329 V CA -0.930 61.474 62.300 0.173 0.000 0.860 329 V CB 1.779 33.660 31.823 0.097 0.000 0.991 329 V HN 0.545 nan 8.190 nan 0.000 0.427 330 V N 3.606 123.598 119.914 0.131 0.000 2.435 330 V HA 0.706 4.826 4.120 0.000 0.000 0.290 330 V C 0.035 176.149 176.094 0.035 0.000 1.030 330 V CA -0.082 62.220 62.300 0.004 0.000 0.881 330 V CB 1.873 33.657 31.823 -0.065 0.000 0.983 330 V HN 0.884 nan 8.190 nan 0.000 0.445 331 S N 3.652 119.312 115.700 -0.068 0.000 2.546 331 S HA 0.653 5.123 4.470 0.000 0.000 0.272 331 S C -1.538 172.993 174.600 -0.115 0.000 1.140 331 S CA -0.593 57.619 58.200 0.021 0.000 0.920 331 S CB 0.839 64.101 63.200 0.103 0.000 1.083 331 S HN 0.528 nan 8.310 nan 0.000 0.476 332 W N 3.494 124.713 121.300 -0.135 0.000 2.415 332 W HA 0.696 5.357 4.660 0.001 0.000 0.355 332 W C -0.443 176.082 176.519 0.011 0.000 1.161 332 W CA -0.196 56.968 57.345 -0.302 0.000 1.315 332 W CB 0.649 29.371 29.460 -1.229 0.000 1.261 332 W HN 0.669 nan 8.180 nan 0.000 0.636 333 Y N -1.123 119.197 120.300 0.034 0.000 2.465 333 Y HA 0.229 4.779 4.550 0.000 0.000 0.323 333 Y C -1.231 174.725 175.900 0.093 0.000 1.191 333 Y CA -1.930 56.217 58.100 0.079 0.000 1.082 333 Y CB 0.610 39.105 38.460 0.058 0.000 1.334 333 Y HN 0.368 nan 8.280 nan 0.000 0.449 334 D N 4.315 124.843 120.400 0.214 0.000 2.483 334 D HA 0.053 4.693 4.640 0.000 0.000 0.220 334 D C 0.662 177.081 176.300 0.199 0.000 1.173 334 D CA 0.178 54.273 54.000 0.158 0.000 0.964 334 D CB 0.288 41.271 40.800 0.304 0.000 1.046 334 D HN 0.804 nan 8.370 nan 0.000 0.517 335 N N 2.914 121.599 118.700 -0.025 0.000 2.242 335 N HA -0.251 4.489 4.740 0.000 0.000 0.191 335 N C 0.871 176.521 175.510 0.233 0.000 1.005 335 N CA 1.284 54.409 53.050 0.124 0.000 0.877 335 N CB 0.025 38.459 38.487 -0.089 0.000 0.983 335 N HN 0.571 nan 8.380 nan 0.000 0.439 336 E N -0.273 120.083 120.200 0.259 0.000 2.045 336 E HA -0.005 4.345 4.350 0.000 0.000 0.190 336 E C 1.774 178.604 176.600 0.383 0.000 0.968 336 E CA 0.024 56.623 56.400 0.332 0.000 0.813 336 E CB -0.246 29.706 29.700 0.419 0.000 0.780 336 E HN 0.351 nan 8.360 nan 0.000 0.455 337 W N 1.706 123.097 121.300 0.152 0.000 2.348 337 W HA -0.241 4.419 4.660 0.000 0.000 0.324 337 W C 2.452 179.096 176.519 0.207 0.000 1.209 337 W CA 1.671 59.065 57.345 0.081 0.000 1.275 337 W CB -0.235 29.261 29.460 0.061 0.000 1.175 337 W HN 0.099 nan 8.180 nan 0.000 0.461 338 A N -0.069 122.950 122.820 0.331 0.000 1.869 338 A HA -0.361 3.959 4.320 0.000 0.000 0.218 338 A C 1.768 179.455 177.584 0.172 0.000 1.203 338 A CA 2.236 54.382 52.037 0.181 0.000 0.638 338 A CB -1.976 17.165 19.000 0.234 0.000 0.831 338 A HN 0.593 nan 8.150 nan 0.000 0.450 339 Y N 1.368 121.737 120.300 0.115 0.000 2.139 339 Y HA -0.269 4.282 4.550 0.000 0.000 0.282 339 Y C 2.816 178.718 175.900 0.002 0.000 1.179 339 Y CA 1.766 59.906 58.100 0.066 0.000 1.161 339 Y CB -0.593 37.927 38.460 0.099 0.000 0.970 339 Y HN 0.310 nan 8.280 nan 0.000 0.511 340 S N -0.847 114.848 115.700 -0.008 0.000 2.370 340 S HA -0.248 4.222 4.470 0.000 0.000 0.226 340 S C 1.589 175.982 174.600 -0.345 0.000 1.033 340 S CA 1.655 59.725 58.200 -0.217 0.000 1.011 340 S CB -0.512 62.542 63.200 -0.243 0.000 0.852 340 S HN 0.648 nan 8.310 nan 0.000 0.457 341 H N 1.075 119.926 119.070 -0.366 0.000 2.357 341 H HA 0.119 4.675 4.556 0.000 0.000 0.301 341 H C 2.386 177.556 175.328 -0.264 0.000 1.082 341 H CA 1.157 57.003 56.048 -0.337 0.000 1.342 341 H CB 0.043 29.609 29.762 -0.326 0.000 1.389 341 H HN 0.076 nan 8.280 nan 0.000 0.511 342 R N 0.252 120.672 120.500 -0.132 0.000 2.081 342 R HA -0.090 4.250 4.340 0.000 0.000 0.235 342 R C 2.343 178.486 176.300 -0.261 0.000 1.131 342 R CA 0.869 56.862 56.100 -0.178 0.000 0.960 342 R CB -1.018 29.181 30.300 -0.168 0.000 0.856 342 R HN 0.249 nan 8.270 nan 0.000 0.436 343 V N 0.924 120.607 119.914 -0.386 0.000 2.324 343 V HA -0.227 3.893 4.120 0.000 0.000 0.250 343 V C 2.604 178.552 176.094 -0.243 0.000 1.060 343 V CA 1.749 63.839 62.300 -0.350 0.000 1.042 343 V CB -0.516 31.076 31.823 -0.385 0.000 0.650 343 V HN 0.033 nan 8.190 nan 0.000 0.450 344 V N 0.090 119.855 119.914 -0.248 0.000 2.295 344 V HA -0.256 3.864 4.120 0.000 0.000 0.246 344 V C 2.298 178.288 176.094 -0.174 0.000 1.049 344 V CA 2.198 64.368 62.300 -0.218 0.000 1.024 344 V CB -0.768 30.896 31.823 -0.264 0.000 0.648 344 V HN 0.548 nan 8.190 nan 0.000 0.447 345 D N -0.000 120.308 120.400 -0.152 0.000 2.104 345 D HA -0.179 4.461 4.640 0.000 0.000 0.194 345 D C 1.992 178.240 176.300 -0.087 0.000 0.994 345 D CA 1.319 55.257 54.000 -0.103 0.000 0.830 345 D CB -0.396 40.350 40.800 -0.091 0.000 0.959 345 D HN 0.343 nan 8.370 nan 0.000 0.452 346 L N 0.692 121.839 121.223 -0.127 0.000 2.012 346 L HA -0.156 4.184 4.340 0.000 0.000 0.210 346 L C 2.283 179.094 176.870 -0.099 0.000 1.073 346 L CA 1.335 56.104 54.840 -0.118 0.000 0.748 346 L CB -0.498 41.463 42.059 -0.163 0.000 0.891 346 L HN -0.115 nan 8.230 nan 0.000 0.431 347 V N -0.065 119.766 119.914 -0.138 0.000 2.343 347 V HA -0.307 3.813 4.120 0.000 0.000 0.247 347 V C 2.727 178.669 176.094 -0.253 0.000 1.051 347 V CA 2.201 64.392 62.300 -0.182 0.000 1.036 347 V CB -0.651 31.057 31.823 -0.191 0.000 0.654 347 V HN 0.472 nan 8.190 nan 0.000 0.451 348 R N -1.403 118.986 120.500 -0.185 0.000 2.081 348 R HA -0.185 4.155 4.340 0.000 0.000 0.235 348 R C 2.308 178.548 176.300 -0.100 0.000 1.131 348 R CA 1.993 57.990 56.100 -0.171 0.000 0.960 348 R CB -0.598 29.632 30.300 -0.116 0.000 0.856 348 R HN 0.591 nan 8.270 nan 0.000 0.436 349 Y N 1.626 121.842 120.300 -0.139 0.000 2.030 349 Y HA -0.303 4.247 4.550 0.000 0.000 0.274 349 Y C 2.317 178.189 175.900 -0.046 0.000 1.153 349 Y CA 1.963 60.016 58.100 -0.079 0.000 1.115 349 Y CB -0.327 38.085 38.460 -0.080 0.000 0.969 349 Y HN -0.084 nan 8.280 nan 0.000 0.488 350 M N -0.136 119.457 119.600 -0.012 0.000 2.089 350 M HA -0.317 4.163 4.480 0.000 0.000 0.257 350 M C 2.447 178.797 176.300 0.083 0.000 1.071 350 M CA 1.982 57.269 55.300 -0.021 0.000 1.096 350 M CB -0.756 31.741 32.600 -0.171 0.000 1.330 350 M HN 0.455 nan 8.290 nan 0.000 0.403 351 A N 0.445 123.182 122.820 -0.138 0.000 1.865 351 A HA -0.133 4.187 4.320 0.000 0.000 0.217 351 A C 2.414 179.951 177.584 -0.078 0.000 1.191 351 A CA 2.267 54.173 52.037 -0.219 0.000 0.623 351 A CB -1.141 17.537 19.000 -0.538 0.000 0.826 351 A HN 0.530 nan 8.150 nan 0.000 0.444 352 A N -0.611 122.129 122.820 -0.133 0.000 1.902 352 A HA -0.183 4.137 4.320 0.000 0.000 0.217 352 A C 2.159 179.676 177.584 -0.112 0.000 1.181 352 A CA 2.154 54.118 52.037 -0.122 0.000 0.623 352 A CB -0.433 18.475 19.000 -0.153 0.000 0.818 352 A HN 0.563 nan 8.150 nan 0.000 0.443 353 K N -0.633 119.672 120.400 -0.158 0.000 2.062 353 K HA -0.127 4.193 4.320 0.000 0.000 0.205 353 K C 1.328 177.928 176.600 -0.000 0.000 1.051 353 K CA 1.339 57.559 56.287 -0.111 0.000 0.941 353 K CB -0.122 32.283 32.500 -0.157 0.000 0.719 353 K HN 0.368 nan 8.250 nan 0.000 0.440 354 D N 0.298 120.762 120.400 0.105 0.000 2.218 354 D HA -0.145 4.496 4.640 0.000 0.000 0.204 354 D C 1.603 177.947 176.300 0.074 0.000 0.976 354 D CA 1.228 55.307 54.000 0.132 0.000 0.853 354 D CB 0.093 41.059 40.800 0.276 0.000 0.939 354 D HN 0.361 nan 8.370 nan 0.000 0.481 355 A N 0.880 123.731 122.820 0.052 0.000 1.935 355 A HA 0.158 4.479 4.320 0.000 0.000 0.214 355 A C 2.304 179.889 177.584 0.002 0.000 1.178 355 A CA 1.404 53.457 52.037 0.028 0.000 0.640 355 A CB -0.356 18.652 19.000 0.013 0.000 0.825 355 A HN 0.202 nan 8.150 nan 0.000 0.447 356 A N 0.580 123.391 122.820 -0.015 0.000 1.877 356 A HA -0.090 4.230 4.320 0.000 0.000 0.216 356 A C 2.344 179.916 177.584 -0.020 0.000 1.186 356 A CA 2.142 54.165 52.037 -0.024 0.000 0.620 356 A CB -0.985 17.992 19.000 -0.039 0.000 0.822 356 A HN 1.035 nan 8.150 nan 0.000 0.443 357 S N -0.638 115.048 115.700 -0.024 0.000 2.660 357 S HA 0.274 4.744 4.470 0.000 0.000 0.228 357 S C 0.637 175.227 174.600 -0.017 0.000 0.966 357 S CA 0.589 58.773 58.200 -0.027 0.000 0.940 357 S CB -0.907 62.266 63.200 -0.045 0.000 0.773 357 S HN 0.792 nan 8.310 nan 0.000 0.535 358 S N 0.000 115.696 115.700 -0.007 0.000 2.498 358 S HA 0.000 4.470 4.470 0.000 0.000 0.327 358 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 358 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517