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 1wmk_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPFKQQKVED FYDIGEELGS GQFAIVKKCR EKSTGLEYAA KFIKKRQSRA DATA SEQUENCE SRRGVSREEI EREVSILRQV LHHNVITLHD VYENRTDVVL ILELVSGGEL DATA SEQUENCE FDFLAQKESL SEEEATSFIK QILDGVNYLH TKKIAHFDLK PENIMLLDKN DATA SEQUENCE IPIPHIKLID FGLAHEIEDG VEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANITA VSYDFDEEFF SQTSELAKDF DATA SEQUENCE IRKLLVKETR KRLTIQEALR HPWITPVDNQ QAMVRRESVV NLENFRKQYV DATA SEQUENCE RRRWKLDFSI VSLC 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.689 176.600 0.148 0.000 1.382 2 E CA 0.000 56.480 56.400 0.134 0.000 0.976 2 E CB 0.000 29.806 29.700 0.176 0.000 0.812 3 P HA 0.483 nan 4.420 nan 0.000 0.256 3 P C -0.996 176.142 177.300 -0.270 0.000 1.689 3 P CA 0.017 63.064 63.100 -0.089 0.000 1.124 3 P CB -0.499 31.097 31.700 -0.174 0.000 1.766 4 F N 0.547 120.445 119.950 -0.086 0.000 2.626 4 F HA 0.420 4.951 4.527 0.006 0.000 0.311 4 F C 0.556 176.286 175.800 -0.116 0.000 1.088 4 F CA -0.912 57.024 58.000 -0.106 0.000 0.949 4 F CB 2.499 41.457 39.000 -0.071 0.000 1.322 4 F HN -0.157 nan 8.300 nan 0.000 0.461 5 K N 1.058 121.473 120.400 0.025 0.000 2.185 5 K HA 0.297 4.621 4.320 0.007 0.000 0.269 5 K C -0.475 176.162 176.600 0.061 0.000 0.987 5 K CA -0.714 55.535 56.287 -0.063 0.000 0.865 5 K CB 1.724 34.018 32.500 -0.342 0.000 1.090 5 K HN 0.443 nan 8.250 nan 0.000 0.450 6 Q N 2.389 122.236 119.800 0.079 0.000 2.286 6 Q HA 0.074 4.418 4.340 0.007 0.000 0.281 6 Q C -0.974 175.120 176.000 0.157 0.000 0.897 6 Q CA 0.080 55.950 55.803 0.112 0.000 1.023 6 Q CB 0.376 29.162 28.738 0.080 0.000 1.151 6 Q HN 0.380 nan 8.270 nan 0.000 0.445 7 Q N 0.036 119.977 119.800 0.234 0.000 2.266 7 Q HA 0.380 4.724 4.340 0.007 0.000 0.261 7 Q C -0.951 175.234 176.000 0.308 0.000 0.985 7 Q CA -0.517 55.468 55.803 0.303 0.000 0.873 7 Q CB 1.533 30.488 28.738 0.363 0.000 1.306 7 Q HN 0.046 nan 8.270 nan 0.000 0.447 8 K N 0.781 121.332 120.400 0.252 0.000 2.379 8 K HA 0.044 4.367 4.320 0.007 0.000 0.284 8 K C 0.415 177.092 176.600 0.130 0.000 1.044 8 K CA -0.135 56.256 56.287 0.173 0.000 0.974 8 K CB 0.864 33.447 32.500 0.138 0.000 0.962 8 K HN 0.353 nan 8.250 nan 0.000 0.474 9 V N 3.332 123.248 119.914 0.004 0.000 3.217 9 V HA -0.134 3.990 4.120 0.007 0.000 0.264 9 V C 1.136 177.269 176.094 0.065 0.000 1.135 9 V CA 1.665 63.859 62.300 -0.176 0.000 1.142 9 V CB -0.275 31.407 31.823 -0.234 0.000 0.754 9 V HN 0.691 nan 8.190 nan 0.000 0.484 10 E N -0.192 120.071 120.200 0.105 0.000 2.158 10 E HA -0.101 4.253 4.350 0.007 0.000 0.191 10 E C 1.853 178.499 176.600 0.077 0.000 0.982 10 E CA 0.985 57.450 56.400 0.108 0.000 0.823 10 E CB -0.151 29.598 29.700 0.082 0.000 0.766 10 E HN 0.572 nan 8.360 nan 0.000 0.468 11 D N -0.764 119.675 120.400 0.064 0.000 2.269 11 D HA -0.080 4.564 4.640 0.007 0.000 0.208 11 D C 0.981 177.149 176.300 -0.220 0.000 0.963 11 D CA 0.852 54.810 54.000 -0.070 0.000 0.864 11 D CB 0.091 40.834 40.800 -0.095 0.000 0.936 11 D HN 0.223 nan 8.370 nan 0.000 0.505 12 F N -1.253 118.673 119.950 -0.040 0.000 2.653 12 F HA 0.149 4.680 4.527 0.006 0.000 0.288 12 F C 0.266 175.884 175.800 -0.303 0.000 1.121 12 F CA 0.058 57.973 58.000 -0.142 0.000 1.384 12 F CB 0.481 39.419 39.000 -0.103 0.000 1.115 12 F HN -0.211 nan 8.300 nan 0.000 0.599 13 Y N 0.054 120.414 120.300 0.100 0.000 2.442 13 Y HA 0.342 4.895 4.550 0.006 0.000 0.344 13 Y C -0.671 175.265 175.900 0.059 0.000 0.976 13 Y CA -1.603 56.541 58.100 0.072 0.000 1.040 13 Y CB 1.112 39.598 38.460 0.043 0.000 1.228 13 Y HN -0.256 nan 8.280 nan 0.000 0.451 14 D N 4.231 124.744 120.400 0.189 0.000 2.347 14 D HA 0.325 4.969 4.640 0.007 0.000 0.235 14 D C -0.078 176.315 176.300 0.156 0.000 1.149 14 D CA 0.041 54.121 54.000 0.134 0.000 0.850 14 D CB 1.148 41.995 40.800 0.078 0.000 1.061 14 D HN 0.413 nan 8.370 nan 0.000 0.487 15 I N 1.132 121.794 120.570 0.154 0.000 2.662 15 I HA 0.417 4.591 4.170 0.007 0.000 0.291 15 I C 1.466 177.650 176.117 0.112 0.000 1.046 15 I CA -0.052 61.347 61.300 0.165 0.000 1.361 15 I CB 1.318 39.436 38.000 0.196 0.000 1.429 15 I HN 0.358 nan 8.210 nan 0.000 0.558 16 G N 2.823 111.689 108.800 0.111 0.000 3.265 16 G HA2 0.206 4.170 3.960 0.007 0.000 0.171 16 G HA3 0.206 4.170 3.960 0.007 0.000 0.171 16 G C -0.918 174.025 174.900 0.072 0.000 1.110 16 G CA -0.399 44.748 45.100 0.078 0.000 0.855 16 G HN 0.574 nan 8.290 nan 0.000 0.658 17 E N 1.067 121.305 120.200 0.064 0.000 2.417 17 E HA 0.065 4.419 4.350 0.007 0.000 0.261 17 E C -0.248 176.393 176.600 0.068 0.000 1.000 17 E CA 0.021 56.455 56.400 0.056 0.000 0.919 17 E CB 0.458 30.187 29.700 0.049 0.000 0.955 17 E HN 0.335 nan 8.360 nan 0.000 0.455 18 E N 5.124 125.358 120.200 0.058 0.000 2.029 18 E HA -0.037 4.317 4.350 0.007 0.000 0.276 18 E C 0.639 177.276 176.600 0.062 0.000 1.163 18 E CA -0.328 56.111 56.400 0.064 0.000 0.909 18 E CB 0.532 30.259 29.700 0.045 0.000 1.046 18 E HN 0.600 nan 8.360 nan 0.000 0.406 19 L N 4.401 125.668 121.223 0.073 0.000 2.005 19 L HA 0.084 4.428 4.340 0.007 0.000 0.207 19 L C 0.879 177.786 176.870 0.062 0.000 1.072 19 L CA 1.934 56.814 54.840 0.067 0.000 0.744 19 L CB 0.150 42.253 42.059 0.074 0.000 0.895 19 L HN 0.618 nan 8.230 nan 0.000 0.433 20 G N -1.269 107.572 108.800 0.067 0.000 2.193 20 G HA2 0.376 4.340 3.960 0.007 0.000 0.305 20 G HA3 0.376 4.340 3.960 0.007 0.000 0.305 20 G C -1.160 173.779 174.900 0.065 0.000 1.427 20 G CA 0.004 45.140 45.100 0.060 0.000 1.137 20 G HN 0.240 nan 8.290 nan 0.000 0.576 21 S N 1.535 117.267 115.700 0.052 0.000 2.537 21 S HA 0.762 5.236 4.470 0.007 0.000 0.275 21 S C 1.197 175.822 174.600 0.040 0.000 1.272 21 S CA 0.186 58.416 58.200 0.051 0.000 1.050 21 S CB 1.974 65.193 63.200 0.032 0.000 0.961 21 S HN 1.226 nan 8.310 nan 0.000 0.496 22 G N 1.265 110.096 108.800 0.052 0.000 3.197 22 G HA2 0.232 4.195 3.960 0.007 0.000 0.167 22 G HA3 0.232 4.195 3.960 0.007 0.000 0.167 22 G C 0.567 175.456 174.900 -0.018 0.000 1.914 22 G CA 0.107 45.233 45.100 0.044 0.000 0.956 22 G HN 0.730 nan 8.290 nan 0.000 0.480 23 Q N -1.762 118.004 119.800 -0.057 0.000 2.599 23 Q HA 0.243 4.587 4.340 0.007 0.000 0.229 23 Q C 1.805 177.537 176.000 -0.447 0.000 0.800 23 Q CA 0.119 55.737 55.803 -0.307 0.000 0.937 23 Q CB 0.702 29.153 28.738 -0.478 0.000 1.285 23 Q HN 0.442 nan 8.270 nan 0.000 0.600 24 F N 0.279 120.254 119.950 0.042 0.000 2.695 24 F HA 0.485 5.017 4.527 0.007 0.000 0.303 24 F C 0.390 176.225 175.800 0.058 0.000 1.091 24 F CA -0.260 57.766 58.000 0.043 0.000 1.300 24 F CB 1.157 40.179 39.000 0.038 0.000 1.071 24 F HN -0.091 nan 8.300 nan 0.000 0.578 25 A N 0.338 123.271 122.820 0.188 0.000 2.520 25 A HA 0.751 5.075 4.320 0.007 0.000 0.298 25 A C -1.364 176.299 177.584 0.132 0.000 1.051 25 A CA -0.463 51.675 52.037 0.168 0.000 0.690 25 A CB 0.984 20.089 19.000 0.175 0.000 1.281 25 A HN 0.049 nan 8.150 nan 0.000 0.402 26 I N 1.478 122.141 120.570 0.156 0.000 2.378 26 I HA 0.450 4.624 4.170 0.007 0.000 0.291 26 I C -0.430 175.813 176.117 0.211 0.000 0.992 26 I CA -0.445 60.941 61.300 0.142 0.000 1.154 26 I CB 2.076 40.133 38.000 0.094 0.000 1.315 26 I HN 0.337 nan 8.210 nan 0.000 0.448 27 V N 6.610 126.621 119.914 0.161 0.000 2.350 27 V HA 0.448 4.572 4.120 0.007 0.000 0.276 27 V C -0.018 176.173 176.094 0.162 0.000 1.028 27 V CA -0.824 61.572 62.300 0.160 0.000 0.860 27 V CB 0.856 32.746 31.823 0.112 0.000 0.990 27 V HN 0.576 nan 8.190 nan 0.000 0.453 28 K N 3.441 123.968 120.400 0.212 0.000 2.345 28 K HA 0.398 4.722 4.320 0.007 0.000 0.255 28 K C -0.282 176.407 176.600 0.148 0.000 0.934 28 K CA -0.892 55.511 56.287 0.193 0.000 0.801 28 K CB 2.361 35.029 32.500 0.280 0.000 1.137 28 K HN 0.572 nan 8.250 nan 0.000 0.424 29 K N 4.130 124.598 120.400 0.114 0.000 2.361 29 K HA -0.008 4.316 4.320 0.007 0.000 0.283 29 K C 0.181 176.850 176.600 0.115 0.000 1.078 29 K CA -0.223 56.123 56.287 0.098 0.000 1.041 29 K CB -0.284 32.262 32.500 0.076 0.000 0.932 29 K HN 0.745 nan 8.250 nan 0.000 0.462 30 C N 2.710 122.086 119.300 0.127 0.000 2.576 30 C HA 0.752 5.216 4.460 0.007 0.000 0.394 30 C C -0.231 174.872 174.990 0.188 0.000 1.876 30 C CA -0.957 58.160 59.018 0.164 0.000 1.858 30 C CB 0.905 28.737 27.740 0.153 0.000 1.943 30 C HN 1.035 nan 8.230 nan 0.000 0.479 31 R N 0.088 120.742 120.500 0.256 0.000 2.594 31 R HA 0.364 4.708 4.340 0.007 0.000 0.265 31 R C -1.447 175.006 176.300 0.254 0.000 1.070 31 R CA -0.191 56.043 56.100 0.224 0.000 0.909 31 R CB 1.498 31.864 30.300 0.110 0.000 1.243 31 R HN 0.968 nan 8.270 nan 0.000 0.455 32 E N 2.365 122.672 120.200 0.179 0.000 2.354 32 E HA 0.086 4.440 4.350 0.007 0.000 0.269 32 E C 0.248 176.799 176.600 -0.082 0.000 1.036 32 E CA -0.073 56.255 56.400 -0.119 0.000 0.876 32 E CB 1.177 30.833 29.700 -0.074 0.000 1.009 32 E HN 0.456 nan 8.360 nan 0.000 0.416 33 K N 1.318 121.630 120.400 -0.146 0.000 2.031 33 K HA -0.113 4.211 4.320 0.007 0.000 0.205 33 K C 2.134 178.697 176.600 -0.061 0.000 1.049 33 K CA 1.495 57.732 56.287 -0.084 0.000 0.939 33 K CB -0.020 32.412 32.500 -0.113 0.000 0.717 33 K HN 0.559 nan 8.250 nan 0.000 0.438 34 S N 0.452 116.114 115.700 -0.063 0.000 2.368 34 S HA -0.129 4.345 4.470 0.007 0.000 0.224 34 S C 2.152 176.753 174.600 0.002 0.000 1.029 34 S CA 1.746 59.934 58.200 -0.021 0.000 0.988 34 S CB -0.596 62.611 63.200 0.013 0.000 0.838 34 S HN 0.408 nan 8.310 nan 0.000 0.462 35 T N -3.330 111.233 114.554 0.014 0.000 3.015 35 T HA 0.492 4.846 4.350 0.007 0.000 0.250 35 T C 1.704 176.416 174.700 0.020 0.000 1.057 35 T CA 0.758 62.880 62.100 0.036 0.000 1.066 35 T CB -0.313 68.605 68.868 0.084 0.000 0.959 35 T HN 1.275 nan 8.240 nan 0.000 0.488 36 G N 1.546 110.352 108.800 0.011 0.000 2.148 36 G HA2 -0.215 3.749 3.960 0.007 0.000 0.254 36 G HA3 -0.215 3.749 3.960 0.007 0.000 0.254 36 G C -0.065 174.828 174.900 -0.012 0.000 0.981 36 G CA 0.265 45.367 45.100 0.003 0.000 0.670 36 G HN 0.645 nan 8.290 nan 0.000 0.528 37 L N 1.095 122.311 121.223 -0.011 0.000 2.380 37 L HA 0.318 4.661 4.340 0.007 0.000 0.273 37 L C 0.715 177.450 176.870 -0.225 0.000 1.138 37 L CA -0.644 54.112 54.840 -0.139 0.000 0.832 37 L CB 0.661 42.625 42.059 -0.157 0.000 1.124 37 L HN 0.118 nan 8.230 nan 0.000 0.454 38 E N 3.391 123.407 120.200 -0.305 0.000 2.299 38 E HA 0.141 4.495 4.350 0.007 0.000 0.272 38 E C -1.235 175.093 176.600 -0.454 0.000 1.043 38 E CA 0.373 56.631 56.400 -0.238 0.000 0.895 38 E CB 0.671 30.275 29.700 -0.161 0.000 1.011 38 E HN 0.275 nan 8.360 nan 0.000 0.432 39 Y N -0.059 120.246 120.300 0.009 0.000 2.638 39 Y HA 0.509 5.064 4.550 0.008 0.000 0.339 39 Y C 0.163 176.059 175.900 -0.007 0.000 1.084 39 Y CA -0.981 57.106 58.100 -0.022 0.000 1.068 39 Y CB 1.569 39.990 38.460 -0.066 0.000 1.294 39 Y HN 0.506 nan 8.280 nan 0.000 0.480 40 A N 0.715 123.650 122.820 0.192 0.000 2.306 40 A HA 0.915 5.239 4.320 0.007 0.000 0.330 40 A C -1.199 176.385 177.584 -0.001 0.000 1.146 40 A CA -0.251 51.839 52.037 0.089 0.000 0.827 40 A CB 0.590 19.641 19.000 0.085 0.000 1.178 40 A HN 0.952 nan 8.150 nan 0.000 0.490 41 A N 1.435 124.232 122.820 -0.040 0.000 2.411 41 A HA 0.597 4.921 4.320 0.007 0.000 0.285 41 A C -0.494 176.974 177.584 -0.193 0.000 1.129 41 A CA -0.505 51.406 52.037 -0.210 0.000 0.736 41 A CB 0.670 19.481 19.000 -0.315 0.000 1.186 41 A HN 0.741 nan 8.150 nan 0.000 0.445 42 K N 3.513 123.796 120.400 -0.195 0.000 2.296 42 K HA 0.413 4.737 4.320 0.007 0.000 0.257 42 K C -1.417 175.125 176.600 -0.097 0.000 1.088 42 K CA -0.365 55.887 56.287 -0.059 0.000 0.980 42 K CB -0.065 32.440 32.500 0.008 0.000 1.430 42 K HN 0.540 nan 8.250 nan 0.000 0.441 43 F N 5.235 125.213 119.950 0.046 0.000 2.487 43 F HA 0.159 4.689 4.527 0.006 0.000 0.364 43 F C 0.438 176.275 175.800 0.063 0.000 1.126 43 F CA -0.148 57.881 58.000 0.049 0.000 1.135 43 F CB 0.155 39.179 39.000 0.040 0.000 1.127 43 F HN 0.261 nan 8.300 nan 0.000 0.559 44 I N 3.915 124.596 120.570 0.186 0.000 2.321 44 I HA 0.191 4.365 4.170 0.007 0.000 0.291 44 I C 0.105 176.314 176.117 0.153 0.000 0.998 44 I CA -1.035 60.360 61.300 0.159 0.000 1.227 44 I CB 1.260 39.329 38.000 0.116 0.000 1.368 44 I HN 0.330 nan 8.210 nan 0.000 0.466 45 K N 6.387 126.880 120.400 0.156 0.000 2.383 45 K HA 0.118 4.442 4.320 0.007 0.000 0.286 45 K C -0.128 176.530 176.600 0.097 0.000 1.051 45 K CA -0.014 56.351 56.287 0.129 0.000 0.974 45 K CB 0.426 33.009 32.500 0.138 0.000 0.968 45 K HN 0.376 nan 8.250 nan 0.000 0.475 46 K N 3.057 123.499 120.400 0.070 0.000 2.237 46 K HA 0.131 4.455 4.320 0.007 0.000 0.270 46 K C 0.023 176.642 176.600 0.031 0.000 1.015 46 K CA -0.476 55.834 56.287 0.038 0.000 0.949 46 K CB 0.725 33.238 32.500 0.021 0.000 0.976 46 K HN 0.502 nan 8.250 nan 0.000 0.472 47 R N 1.801 122.307 120.500 0.011 0.000 2.560 47 R HA 0.022 4.366 4.340 0.007 0.000 0.270 47 R C 1.003 177.306 176.300 0.005 0.000 1.074 47 R CA -0.241 55.863 56.100 0.007 0.000 1.140 47 R CB 0.921 31.212 30.300 -0.015 0.000 1.073 47 R HN 0.715 nan 8.270 nan 0.000 0.527 48 Q N 0.420 120.225 119.800 0.008 0.000 1.864 48 Q HA 0.006 4.349 4.340 0.007 0.000 0.219 48 Q C 0.944 176.942 176.000 -0.002 0.000 0.975 48 Q CA 1.655 57.461 55.803 0.006 0.000 0.862 48 Q CB -0.087 28.657 28.738 0.010 0.000 0.913 48 Q HN 0.604 nan 8.270 nan 0.000 0.431 49 S N -1.795 113.903 115.700 -0.003 0.000 3.640 49 S HA 0.241 4.714 4.470 0.007 0.000 0.246 49 S C 1.212 175.806 174.600 -0.009 0.000 1.133 49 S CA -0.299 57.897 58.200 -0.007 0.000 0.882 49 S CB 1.020 64.217 63.200 -0.005 0.000 1.015 49 S HN 0.045 nan 8.310 nan 0.000 0.469 50 R N 1.114 121.610 120.500 -0.008 0.000 2.546 50 R HA 0.533 4.877 4.340 0.007 0.000 0.110 50 R C 0.276 176.569 176.300 -0.012 0.000 1.422 50 R CA 0.453 56.547 56.100 -0.011 0.000 1.204 50 R CB -0.923 29.371 30.300 -0.009 0.000 1.036 50 R HN 0.187 nan 8.270 nan 0.000 0.417 51 A N 2.144 124.959 122.820 -0.009 0.000 2.929 51 A HA 0.283 4.606 4.320 0.007 0.000 0.279 51 A C -0.347 177.238 177.584 0.000 0.000 1.418 51 A CA -0.096 51.936 52.037 -0.009 0.000 1.035 51 A CB -0.456 18.539 19.000 -0.008 0.000 1.047 51 A HN 0.284 nan 8.150 nan 0.000 0.609 52 S N -0.077 115.625 115.700 0.003 0.000 2.549 52 S HA 0.189 4.663 4.470 0.007 0.000 0.279 52 S C 1.274 175.894 174.600 0.034 0.000 1.321 52 S CA -0.494 57.717 58.200 0.018 0.000 1.054 52 S CB 1.118 64.329 63.200 0.018 0.000 0.899 52 S HN 0.664 nan 8.310 nan 0.000 0.497 53 R N 1.357 121.891 120.500 0.057 0.000 2.090 53 R HA 0.044 4.388 4.340 0.007 0.000 0.228 53 R C 0.394 176.807 176.300 0.189 0.000 1.110 53 R CA 0.927 57.090 56.100 0.104 0.000 0.973 53 R CB 0.111 30.462 30.300 0.086 0.000 0.869 53 R HN 0.495 nan 8.270 nan 0.000 0.440 54 R N 0.162 120.751 120.500 0.148 0.000 2.312 54 R HA 0.396 4.740 4.340 0.007 0.000 0.311 54 R C -0.357 176.035 176.300 0.154 0.000 1.004 54 R CA 0.121 56.343 56.100 0.202 0.000 0.902 54 R CB 1.861 32.235 30.300 0.123 0.000 1.073 54 R HN 0.277 nan 8.270 nan 0.000 0.457 55 G N 0.723 109.650 108.800 0.212 0.000 2.617 55 G HA2 -0.120 3.844 3.960 0.007 0.000 0.686 55 G HA3 -0.120 3.844 3.960 0.007 0.000 0.686 55 G C -1.111 173.764 174.900 -0.042 0.000 1.214 55 G CA -1.084 44.073 45.100 0.095 0.000 0.796 55 G HN 0.396 nan 8.290 nan 0.000 0.654 56 V N 1.116 121.005 119.914 -0.042 0.000 2.732 56 V HA 0.731 4.854 4.120 0.007 0.000 0.310 56 V C 1.225 177.285 176.094 -0.056 0.000 1.053 56 V CA -0.353 61.884 62.300 -0.105 0.000 0.957 56 V CB 1.740 33.523 31.823 -0.067 0.000 1.018 56 V HN 1.104 nan 8.190 nan 0.000 0.452 57 S N 1.300 116.962 115.700 -0.063 0.000 2.566 57 S HA 0.062 4.536 4.470 0.007 0.000 0.280 57 S C 1.177 175.762 174.600 -0.025 0.000 1.343 57 S CA -0.169 58.007 58.200 -0.040 0.000 1.036 57 S CB 0.380 63.560 63.200 -0.033 0.000 0.866 57 S HN 0.737 nan 8.310 nan 0.000 0.526 58 R N 1.362 121.845 120.500 -0.028 0.000 2.148 58 R HA 0.000 4.344 4.340 0.007 0.000 0.223 58 R C 2.039 178.324 176.300 -0.025 0.000 1.088 58 R CA 1.529 57.606 56.100 -0.038 0.000 0.985 58 R CB -0.120 30.151 30.300 -0.049 0.000 0.880 58 R HN 0.809 nan 8.270 nan 0.000 0.451 59 E N -0.335 119.858 120.200 -0.010 0.000 2.122 59 E HA -0.134 4.220 4.350 0.007 0.000 0.190 59 E C 1.341 177.953 176.600 0.020 0.000 0.977 59 E CA 0.722 57.126 56.400 0.006 0.000 0.820 59 E CB 0.114 29.820 29.700 0.011 0.000 0.770 59 E HN 0.394 nan 8.360 nan 0.000 0.462 60 E N -0.032 120.178 120.200 0.017 0.000 2.371 60 E HA -0.090 4.264 4.350 0.007 0.000 0.194 60 E C 1.835 178.456 176.600 0.036 0.000 1.012 60 E CA 0.089 56.508 56.400 0.031 0.000 0.860 60 E CB 0.207 29.917 29.700 0.016 0.000 0.811 60 E HN 0.213 nan 8.360 nan 0.000 0.502 61 I N 1.714 122.302 120.570 0.030 0.000 2.406 61 I HA -0.174 4.000 4.170 0.007 0.000 0.249 61 I C 1.935 178.100 176.117 0.080 0.000 1.122 61 I CA 1.250 62.580 61.300 0.049 0.000 1.431 61 I CB -0.004 38.018 38.000 0.037 0.000 1.087 61 I HN 0.115 nan 8.210 nan 0.000 0.424 62 E N 0.134 120.386 120.200 0.086 0.000 2.482 62 E HA -0.184 4.170 4.350 0.007 0.000 0.196 62 E C 2.142 178.776 176.600 0.057 0.000 1.047 62 E CA 0.212 56.690 56.400 0.131 0.000 0.869 62 E CB -0.354 29.442 29.700 0.161 0.000 0.836 62 E HN 0.486 nan 8.360 nan 0.000 0.520 63 R N 1.420 121.938 120.500 0.031 0.000 2.055 63 R HA -0.100 4.244 4.340 0.007 0.000 0.226 63 R C 2.270 178.568 176.300 -0.005 0.000 1.135 63 R CA 1.386 57.481 56.100 -0.008 0.000 0.959 63 R CB -0.061 30.238 30.300 -0.001 0.000 0.854 63 R HN 0.216 nan 8.270 nan 0.000 0.431 64 E N -0.037 120.183 120.200 0.033 0.000 2.160 64 E HA -0.159 4.195 4.350 0.007 0.000 0.195 64 E C 1.749 178.349 176.600 0.000 0.000 0.991 64 E CA 1.362 57.789 56.400 0.045 0.000 0.810 64 E CB 0.187 29.934 29.700 0.079 0.000 0.742 64 E HN 0.224 nan 8.360 nan 0.000 0.466 65 V N 0.142 120.055 119.914 -0.002 0.000 2.323 65 V HA -0.199 3.925 4.120 0.007 0.000 0.244 65 V C 2.381 178.421 176.094 -0.090 0.000 1.041 65 V CA 1.760 64.032 62.300 -0.046 0.000 1.025 65 V CB -0.426 31.383 31.823 -0.023 0.000 0.656 65 V HN 0.272 nan 8.190 nan 0.000 0.451 66 S N -0.483 115.174 115.700 -0.072 0.000 2.440 66 S HA -0.136 4.338 4.470 0.007 0.000 0.238 66 S C 1.859 176.391 174.600 -0.112 0.000 1.010 66 S CA 1.138 59.282 58.200 -0.093 0.000 0.972 66 S CB -0.236 62.917 63.200 -0.078 0.000 0.774 66 S HN 0.405 nan 8.310 nan 0.000 0.501 67 I N 1.038 121.539 120.570 -0.116 0.000 2.235 67 I HA -0.047 4.127 4.170 0.007 0.000 0.241 67 I C 2.213 178.204 176.117 -0.211 0.000 1.085 67 I CA 1.071 62.282 61.300 -0.148 0.000 1.378 67 I CB -1.386 36.542 38.000 -0.119 0.000 1.076 67 I HN 0.328 nan 8.210 nan 0.000 0.415 68 L N 0.197 121.282 121.223 -0.231 0.000 2.201 68 L HA -0.146 4.198 4.340 0.007 0.000 0.212 68 L C 2.759 179.522 176.870 -0.179 0.000 1.105 68 L CA 1.011 55.692 54.840 -0.265 0.000 0.775 68 L CB -0.449 41.483 42.059 -0.212 0.000 0.913 68 L HN 0.202 nan 8.230 nan 0.000 0.440 69 R N -0.485 119.924 120.500 -0.152 0.000 2.092 69 R HA -0.135 4.209 4.340 0.007 0.000 0.231 69 R C 2.066 178.307 176.300 -0.098 0.000 1.119 69 R CA 0.974 56.995 56.100 -0.132 0.000 0.970 69 R CB -0.136 30.077 30.300 -0.145 0.000 0.864 69 R HN 0.459 nan 8.270 nan 0.000 0.440 70 Q N 0.134 119.875 119.800 -0.098 0.000 2.472 70 Q HA 0.034 4.378 4.340 0.007 0.000 0.208 70 Q C -0.337 175.665 176.000 0.003 0.000 0.958 70 Q CA 0.355 56.120 55.803 -0.063 0.000 0.932 70 Q CB 0.693 29.377 28.738 -0.090 0.000 1.007 70 Q HN 0.047 nan 8.270 nan 0.000 0.508 71 V N 1.981 121.889 119.914 -0.011 0.000 2.318 71 V HA 0.249 4.373 4.120 0.007 0.000 0.271 71 V C -0.474 175.663 176.094 0.072 0.000 1.030 71 V CA -0.126 62.242 62.300 0.114 0.000 0.844 71 V CB 1.068 32.847 31.823 -0.074 0.000 1.015 71 V HN 0.150 nan 8.190 nan 0.000 0.460 72 L N 6.253 127.559 121.223 0.138 0.000 2.401 72 L HA 0.621 4.965 4.340 0.007 0.000 0.263 72 L C -0.496 176.249 176.870 -0.209 0.000 1.004 72 L CA -0.127 54.710 54.840 -0.004 0.000 0.881 72 L CB 0.730 42.814 42.059 0.042 0.000 1.219 72 L HN 0.650 nan 8.230 nan 0.000 0.441 73 H N 1.749 120.595 119.070 -0.373 0.000 3.064 73 H HA 0.172 4.732 4.556 0.006 0.000 0.352 73 H C -0.054 175.152 175.328 -0.203 0.000 1.260 73 H CA -0.476 55.279 56.048 -0.489 0.000 1.160 73 H CB 1.969 31.115 29.762 -1.027 0.000 1.879 73 H HN 0.733 nan 8.280 nan 0.000 0.544 74 H N 2.565 121.313 119.070 -0.536 0.000 2.462 74 H HA -0.003 4.557 4.556 0.006 0.000 0.292 74 H C 0.232 175.660 175.328 0.168 0.000 1.049 74 H CA 1.161 57.108 56.048 -0.170 0.000 1.334 74 H CB 0.192 29.863 29.762 -0.152 0.000 1.404 74 H HN 0.482 nan 8.280 nan 0.000 0.544 75 N N 0.673 119.174 118.700 -0.332 0.000 2.353 75 N HA 0.060 4.804 4.740 0.007 0.000 0.185 75 N C 0.255 175.865 175.510 0.166 0.000 1.098 75 N CA 0.231 53.281 53.050 -0.001 0.000 0.872 75 N CB 0.807 39.206 38.487 -0.147 0.000 0.970 75 N HN 0.230 nan 8.380 nan 0.000 0.467 76 V N -1.650 118.382 119.914 0.196 0.000 3.019 76 V HA 0.488 4.612 4.120 0.007 0.000 0.317 76 V C 0.226 176.425 176.094 0.175 0.000 1.094 76 V CA -1.292 61.145 62.300 0.228 0.000 1.000 76 V CB 1.768 33.760 31.823 0.281 0.000 1.060 76 V HN -0.088 nan 8.190 nan 0.000 0.443 77 I N 2.195 122.897 120.570 0.220 0.000 2.882 77 I HA 0.465 4.639 4.170 0.007 0.000 0.286 77 I C 0.399 176.550 176.117 0.055 0.000 1.139 77 I CA 0.477 61.866 61.300 0.149 0.000 1.379 77 I CB 1.480 39.600 38.000 0.200 0.000 1.410 77 I HN 1.090 nan 8.210 nan 0.000 0.594 78 T N 5.671 120.253 114.554 0.047 0.000 2.841 78 T HA 0.393 4.747 4.350 0.007 0.000 0.285 78 T C -0.561 174.150 174.700 0.018 0.000 0.991 78 T CA -0.755 61.351 62.100 0.010 0.000 0.966 78 T CB 1.396 70.278 68.868 0.024 0.000 0.962 78 T HN 0.480 nan 8.240 nan 0.000 0.438 79 L N 3.677 124.879 121.223 -0.035 0.000 2.360 79 L HA 0.293 4.637 4.340 0.007 0.000 0.276 79 L C 1.325 178.166 176.870 -0.048 0.000 1.121 79 L CA 0.171 54.985 54.840 -0.044 0.000 0.845 79 L CB 0.140 42.143 42.059 -0.094 0.000 1.143 79 L HN 0.865 nan 8.230 nan 0.000 0.452 80 H N 2.938 121.916 119.070 -0.153 0.000 2.320 80 H HA 0.151 4.711 4.556 0.007 0.000 0.309 80 H C -0.365 174.842 175.328 -0.203 0.000 1.057 80 H CA 0.927 56.844 56.048 -0.219 0.000 1.374 80 H CB 0.791 30.280 29.762 -0.455 0.000 1.421 80 H HN 0.737 nan 8.280 nan 0.000 0.532 81 D N -0.531 119.820 120.400 -0.081 0.000 2.661 81 D HA 0.284 4.928 4.640 0.007 0.000 0.228 81 D C -1.392 174.809 176.300 -0.165 0.000 1.210 81 D CA -0.505 53.406 54.000 -0.148 0.000 0.826 81 D CB 2.828 43.632 40.800 0.006 0.000 1.542 81 D HN -0.053 nan 8.370 nan 0.000 0.447 82 V N 2.883 122.627 119.914 -0.283 0.000 2.444 82 V HA 0.477 4.601 4.120 0.007 0.000 0.294 82 V C -0.945 174.958 176.094 -0.318 0.000 1.022 82 V CA -0.572 61.598 62.300 -0.217 0.000 0.850 82 V CB 1.087 32.762 31.823 -0.246 0.000 0.992 82 V HN 0.448 nan 8.190 nan 0.000 0.426 83 Y N 2.958 123.234 120.300 -0.041 0.000 2.485 83 Y HA 0.688 5.242 4.550 0.007 0.000 0.345 83 Y C 0.265 176.205 175.900 0.068 0.000 0.998 83 Y CA -0.709 57.397 58.100 0.010 0.000 1.059 83 Y CB 2.256 40.693 38.460 -0.037 0.000 1.234 83 Y HN 0.803 nan 8.280 nan 0.000 0.461 84 E N 0.658 121.009 120.200 0.251 0.000 2.383 84 E HA 0.438 4.792 4.350 0.007 0.000 0.275 84 E C -1.030 175.651 176.600 0.135 0.000 0.918 84 E CA -0.856 55.636 56.400 0.154 0.000 0.764 84 E CB 1.897 31.629 29.700 0.053 0.000 1.252 84 E HN 0.578 nan 8.360 nan 0.000 0.449 85 N N 1.777 120.536 118.700 0.099 0.000 3.166 85 N HA 0.230 4.974 4.740 0.007 0.000 0.242 85 N C 0.984 176.521 175.510 0.045 0.000 1.017 85 N CA -0.130 52.971 53.050 0.085 0.000 1.113 85 N CB 0.723 39.271 38.487 0.103 0.000 1.629 85 N HN 0.595 nan 8.380 nan 0.000 0.601 86 R N -1.119 119.406 120.500 0.042 0.000 3.352 86 R HA 0.083 4.426 4.340 0.007 0.000 0.036 86 R C 1.196 177.514 176.300 0.030 0.000 0.806 86 R CA 0.885 56.998 56.100 0.022 0.000 2.826 86 R CB -0.501 29.813 30.300 0.023 0.000 1.183 86 R HN 0.149 nan 8.270 nan 0.000 0.505 87 T N 1.475 116.057 114.554 0.047 0.000 2.643 87 T HA -0.007 4.347 4.350 0.007 0.000 0.264 87 T C 0.203 174.946 174.700 0.072 0.000 1.045 87 T CA 1.366 63.498 62.100 0.053 0.000 1.155 87 T CB -0.154 68.746 68.868 0.053 0.000 0.863 87 T HN 0.290 nan 8.240 nan 0.000 0.420 88 D N -0.137 120.326 120.400 0.104 0.000 2.477 88 D HA 0.533 5.177 4.640 0.007 0.000 0.234 88 D C -1.114 175.258 176.300 0.121 0.000 1.048 88 D CA -0.493 53.590 54.000 0.139 0.000 0.959 88 D CB 2.507 43.453 40.800 0.243 0.000 1.408 88 D HN -0.070 nan 8.370 nan 0.000 0.496 89 V N 1.362 121.340 119.914 0.108 0.000 2.326 89 V HA 0.206 4.329 4.120 0.007 0.000 0.281 89 V C 0.026 176.159 176.094 0.065 0.000 1.015 89 V CA -0.787 61.568 62.300 0.092 0.000 0.823 89 V CB 1.596 33.465 31.823 0.077 0.000 1.009 89 V HN 0.311 nan 8.190 nan 0.000 0.436 90 V N 7.650 127.571 119.914 0.011 0.000 2.465 90 V HA 0.534 4.657 4.120 0.007 0.000 0.279 90 V C -0.307 175.708 176.094 -0.132 0.000 1.045 90 V CA -0.223 61.956 62.300 -0.201 0.000 0.938 90 V CB 1.463 32.928 31.823 -0.596 0.000 0.986 90 V HN 0.737 nan 8.190 nan 0.000 0.467 91 L N 7.515 128.646 121.223 -0.154 0.000 2.298 91 L HA 0.488 4.832 4.340 0.007 0.000 0.284 91 L C -0.709 176.069 176.870 -0.154 0.000 1.013 91 L CA -0.796 53.981 54.840 -0.105 0.000 0.824 91 L CB 1.577 43.609 42.059 -0.046 0.000 1.221 91 L HN 0.470 nan 8.230 nan 0.000 0.418 92 I N 4.923 125.393 120.570 -0.168 0.000 2.436 92 I HA 0.228 4.402 4.170 0.007 0.000 0.289 92 I C 0.300 176.356 176.117 -0.102 0.000 1.083 92 I CA 0.296 61.469 61.300 -0.211 0.000 1.372 92 I CB 0.281 38.081 38.000 -0.334 0.000 1.408 92 I HN 0.394 nan 8.210 nan 0.000 0.516 93 L N 4.403 125.600 121.223 -0.044 0.000 2.298 93 L HA 0.491 4.835 4.340 0.007 0.000 0.268 93 L C 0.640 177.587 176.870 0.128 0.000 1.010 93 L CA -1.059 53.802 54.840 0.034 0.000 0.812 93 L CB 0.961 43.052 42.059 0.052 0.000 1.331 93 L HN 0.461 nan 8.230 nan 0.000 0.450 94 E N 1.560 121.857 120.200 0.161 0.000 2.265 94 E HA 0.094 4.448 4.350 0.007 0.000 0.272 94 E C -0.836 175.859 176.600 0.159 0.000 1.067 94 E CA -0.633 55.900 56.400 0.222 0.000 0.900 94 E CB 0.955 30.751 29.700 0.160 0.000 1.017 94 E HN 0.290 nan 8.360 nan 0.000 0.431 95 L N 5.589 126.903 121.223 0.152 0.000 2.513 95 L HA 0.058 4.402 4.340 0.007 0.000 0.272 95 L C -1.130 175.773 176.870 0.056 0.000 1.187 95 L CA 0.323 55.213 54.840 0.083 0.000 0.895 95 L CB 0.853 42.931 42.059 0.031 0.000 1.147 95 L HN 0.283 nan 8.230 nan 0.000 0.483 96 V N 4.457 124.410 119.914 0.064 0.000 2.483 96 V HA 0.522 4.646 4.120 0.007 0.000 0.297 96 V C -0.295 175.834 176.094 0.057 0.000 1.027 96 V CA -0.127 62.209 62.300 0.060 0.000 0.855 96 V CB 1.592 33.463 31.823 0.079 0.000 0.995 96 V HN 0.875 nan 8.190 nan 0.000 0.424 97 S N 1.822 117.550 115.700 0.047 0.000 2.317 97 S HA 0.549 5.023 4.470 0.007 0.000 0.144 97 S C 0.337 174.968 174.600 0.051 0.000 1.660 97 S CA 0.121 58.351 58.200 0.050 0.000 1.273 97 S CB 0.973 64.197 63.200 0.040 0.000 1.330 97 S HN 1.065 nan 8.310 nan 0.000 0.395 98 G N 0.197 109.033 108.800 0.060 0.000 4.385 98 G HA2 0.612 4.576 3.960 0.007 0.000 0.283 98 G HA3 0.612 4.576 3.960 0.007 0.000 0.283 98 G C 0.715 175.665 174.900 0.084 0.000 1.020 98 G CA 0.179 45.317 45.100 0.063 0.000 0.790 98 G HN 1.441 nan 8.290 nan 0.000 0.420 99 G N 0.335 109.190 108.800 0.093 0.000 2.855 99 G HA2 -0.184 3.780 3.960 0.007 0.000 0.352 99 G HA3 -0.184 3.780 3.960 0.007 0.000 0.352 99 G C -0.184 174.788 174.900 0.120 0.000 1.415 99 G CA -0.377 44.792 45.100 0.116 0.000 0.871 99 G HN 0.490 nan 8.290 nan 0.000 0.543 100 E N -0.701 119.588 120.200 0.148 0.000 2.392 100 E HA 0.325 4.679 4.350 0.007 0.000 0.259 100 E C 1.627 178.326 176.600 0.165 0.000 1.108 100 E CA -0.146 56.347 56.400 0.155 0.000 0.916 100 E CB 0.998 30.814 29.700 0.193 0.000 0.989 100 E HN 0.627 nan 8.360 nan 0.000 0.432 101 L N 1.579 122.907 121.223 0.176 0.000 2.017 101 L HA -0.165 4.179 4.340 0.007 0.000 0.208 101 L C 1.690 178.655 176.870 0.158 0.000 1.073 101 L CA 1.774 56.693 54.840 0.132 0.000 0.745 101 L CB -0.281 41.871 42.059 0.155 0.000 0.894 101 L HN 0.541 nan 8.230 nan 0.000 0.432 102 F N 0.383 120.310 119.950 -0.038 0.000 2.216 102 F HA -0.165 4.365 4.527 0.006 0.000 0.300 102 F C 2.309 177.888 175.800 -0.369 0.000 1.085 102 F CA 1.560 59.489 58.000 -0.119 0.000 1.326 102 F CB -0.954 37.952 39.000 -0.156 0.000 1.027 102 F HN 0.319 nan 8.300 nan 0.000 0.497 103 D N -0.597 119.799 120.400 -0.008 0.000 2.097 103 D HA -0.260 4.384 4.640 0.007 0.000 0.195 103 D C 2.173 178.510 176.300 0.062 0.000 0.989 103 D CA 1.099 55.130 54.000 0.051 0.000 0.827 103 D CB -0.326 40.608 40.800 0.224 0.000 0.966 103 D HN 0.220 nan 8.370 nan 0.000 0.456 104 F N 0.458 120.375 119.950 -0.056 0.000 2.186 104 F HA -0.011 4.519 4.527 0.005 0.000 0.299 104 F C 1.765 177.479 175.800 -0.143 0.000 1.090 104 F CA 1.030 58.979 58.000 -0.085 0.000 1.307 104 F CB 0.023 38.954 39.000 -0.116 0.000 1.019 104 F HN -0.015 nan 8.300 nan 0.000 0.489 105 L N -0.251 120.875 121.223 -0.162 0.000 2.291 105 L HA -0.077 4.267 4.340 0.007 0.000 0.214 105 L C 2.671 179.414 176.870 -0.211 0.000 1.120 105 L CA 0.753 55.402 54.840 -0.318 0.000 0.799 105 L CB -1.071 40.696 42.059 -0.486 0.000 0.925 105 L HN 0.216 nan 8.230 nan 0.000 0.446 106 A N -0.384 122.398 122.820 -0.063 0.000 1.969 106 A HA -0.223 4.101 4.320 0.007 0.000 0.218 106 A C 2.231 179.793 177.584 -0.038 0.000 1.169 106 A CA 1.301 53.364 52.037 0.044 0.000 0.635 106 A CB -0.285 18.736 19.000 0.036 0.000 0.810 106 A HN 0.333 nan 8.150 nan 0.000 0.445 107 Q N 0.332 120.041 119.800 -0.152 0.000 2.079 107 Q HA -0.034 4.310 4.340 0.007 0.000 0.200 107 Q C 0.350 176.223 176.000 -0.211 0.000 0.974 107 Q CA 0.838 56.529 55.803 -0.187 0.000 0.840 107 Q CB -0.067 28.495 28.738 -0.293 0.000 0.898 107 Q HN 0.324 nan 8.270 nan 0.000 0.430 108 K N 1.778 121.997 120.400 -0.301 0.000 2.524 108 K HA -0.103 4.221 4.320 0.007 0.000 0.279 108 K C 0.826 177.349 176.600 -0.129 0.000 0.993 108 K CA 0.494 56.641 56.287 -0.233 0.000 1.030 108 K CB 0.480 32.834 32.500 -0.244 0.000 0.891 108 K HN 0.430 nan 8.250 nan 0.000 0.488 109 E N 1.172 121.316 120.200 -0.092 0.000 2.415 109 E HA -0.052 4.302 4.350 0.007 0.000 0.197 109 E C 0.742 177.315 176.600 -0.046 0.000 1.007 109 E CA 0.512 56.879 56.400 -0.055 0.000 0.890 109 E CB 0.300 29.976 29.700 -0.040 0.000 0.891 109 E HN 0.507 nan 8.360 nan 0.000 0.496 110 S N 0.697 116.366 115.700 -0.053 0.000 3.627 110 S HA 0.217 4.691 4.470 0.007 0.000 0.190 110 S C 0.557 175.126 174.600 -0.052 0.000 0.880 110 S CA 0.077 58.252 58.200 -0.042 0.000 0.894 110 S CB 0.166 63.349 63.200 -0.029 0.000 1.095 110 S HN 0.197 nan 8.310 nan 0.000 0.655 111 L N 2.486 123.682 121.223 -0.045 0.000 3.010 111 L HA -0.114 4.230 4.340 0.007 0.000 0.571 111 L C 0.093 176.944 176.870 -0.032 0.000 1.001 111 L CA 0.422 55.239 54.840 -0.037 0.000 1.301 111 L CB -0.949 41.063 42.059 -0.079 0.000 1.494 111 L HN 0.858 nan 8.230 nan 0.000 0.722 112 S N 2.158 117.847 115.700 -0.017 0.000 2.686 112 S HA 0.345 4.819 4.470 0.007 0.000 0.270 112 S C 0.826 175.423 174.600 -0.005 0.000 1.194 112 S CA 0.102 58.294 58.200 -0.013 0.000 0.990 112 S CB 1.509 64.697 63.200 -0.021 0.000 1.029 112 S HN 0.770 nan 8.310 nan 0.000 0.560 113 E N -0.270 119.939 120.200 0.015 0.000 2.285 113 E HA -0.070 4.284 4.350 0.007 0.000 0.194 113 E C 1.814 178.356 176.600 -0.097 0.000 0.997 113 E CA 0.506 56.939 56.400 0.056 0.000 0.845 113 E CB -0.010 29.795 29.700 0.175 0.000 0.782 113 E HN 0.799 nan 8.360 nan 0.000 0.491 114 E N 0.549 120.677 120.200 -0.120 0.000 2.051 114 E HA -0.169 4.185 4.350 0.007 0.000 0.189 114 E C 1.745 178.227 176.600 -0.197 0.000 0.979 114 E CA 0.699 56.980 56.400 -0.198 0.000 0.803 114 E CB 0.145 29.759 29.700 -0.142 0.000 0.761 114 E HN 0.255 nan 8.360 nan 0.000 0.451 115 E N 0.073 120.201 120.200 -0.121 0.000 2.118 115 E HA -0.221 4.133 4.350 0.007 0.000 0.195 115 E C 1.942 178.495 176.600 -0.078 0.000 0.992 115 E CA 0.875 57.212 56.400 -0.105 0.000 0.804 115 E CB -0.077 29.616 29.700 -0.011 0.000 0.741 115 E HN 0.276 nan 8.360 nan 0.000 0.458 116 A N 0.735 123.546 122.820 -0.015 0.000 1.898 116 A HA -0.141 4.183 4.320 0.007 0.000 0.216 116 A C 2.345 179.916 177.584 -0.021 0.000 1.181 116 A CA 1.685 53.776 52.037 0.089 0.000 0.620 116 A CB -0.710 18.333 19.000 0.072 0.000 0.819 116 A HN 0.173 nan 8.150 nan 0.000 0.442 117 T N -0.223 114.162 114.554 -0.282 0.000 2.881 117 T HA -0.136 4.218 4.350 0.007 0.000 0.270 117 T C 2.144 176.653 174.700 -0.318 0.000 1.068 117 T CA 1.461 63.281 62.100 -0.466 0.000 1.131 117 T CB -0.344 68.069 68.868 -0.759 0.000 0.871 117 T HN 0.549 nan 8.240 nan 0.000 0.479 118 S N 0.635 116.123 115.700 -0.354 0.000 2.365 118 S HA -0.136 4.338 4.470 0.007 0.000 0.225 118 S C 1.647 175.988 174.600 -0.433 0.000 1.039 118 S CA 1.335 59.259 58.200 -0.461 0.000 1.033 118 S CB -0.525 62.261 63.200 -0.690 0.000 0.887 118 S HN 0.559 nan 8.310 nan 0.000 0.447 119 F N 1.336 121.236 119.950 -0.084 0.000 2.149 119 F HA 0.101 4.632 4.527 0.007 0.000 0.294 119 F C 2.315 178.103 175.800 -0.021 0.000 1.095 119 F CA 0.429 58.400 58.000 -0.048 0.000 1.276 119 F CB -0.412 38.570 39.000 -0.030 0.000 1.023 119 F HN 0.179 nan 8.300 nan 0.000 0.480 120 I N 0.556 121.225 120.570 0.165 0.000 2.145 120 I HA -0.330 3.844 4.170 0.007 0.000 0.244 120 I C 2.470 178.634 176.117 0.079 0.000 1.075 120 I CA 1.579 62.963 61.300 0.141 0.000 1.332 120 I CB -1.153 36.925 38.000 0.130 0.000 1.033 120 I HN 0.178 nan 8.210 nan 0.000 0.410 121 K N 0.939 121.333 120.400 -0.011 0.000 2.063 121 K HA -0.197 4.127 4.320 0.007 0.000 0.208 121 K C 2.075 178.683 176.600 0.013 0.000 1.048 121 K CA 1.451 57.724 56.287 -0.024 0.000 0.928 121 K CB -0.163 32.282 32.500 -0.091 0.000 0.713 121 K HN 0.481 nan 8.250 nan 0.000 0.442 122 Q N 0.051 119.856 119.800 0.009 0.000 2.045 122 Q HA -0.194 4.150 4.340 0.007 0.000 0.206 122 Q C 2.275 178.306 176.000 0.051 0.000 0.991 122 Q CA 1.805 57.621 55.803 0.022 0.000 0.851 122 Q CB -0.291 28.456 28.738 0.014 0.000 0.911 122 Q HN 0.245 nan 8.270 nan 0.000 0.418 123 I N 0.707 121.324 120.570 0.079 0.000 2.127 123 I HA -0.322 3.852 4.170 0.007 0.000 0.241 123 I C 2.250 178.402 176.117 0.059 0.000 1.075 123 I CA 1.329 62.677 61.300 0.080 0.000 1.334 123 I CB -0.398 37.665 38.000 0.106 0.000 1.040 123 I HN 0.152 nan 8.210 nan 0.000 0.405 124 L N -0.035 121.227 121.223 0.066 0.000 2.129 124 L HA -0.283 4.061 4.340 0.007 0.000 0.212 124 L C 2.015 178.899 176.870 0.022 0.000 1.087 124 L CA 1.307 56.175 54.840 0.047 0.000 0.757 124 L CB -0.775 41.331 42.059 0.078 0.000 0.896 124 L HN 0.287 nan 8.230 nan 0.000 0.434 125 D N -0.069 120.356 120.400 0.041 0.000 2.084 125 D HA -0.123 4.521 4.640 0.007 0.000 0.196 125 D C 2.191 178.474 176.300 -0.028 0.000 0.985 125 D CA 1.481 55.516 54.000 0.058 0.000 0.826 125 D CB -0.388 40.487 40.800 0.125 0.000 0.978 125 D HN 0.272 nan 8.370 nan 0.000 0.456 126 G N 0.237 109.020 108.800 -0.028 0.000 2.422 126 G HA2 -0.209 3.755 3.960 0.007 0.000 0.218 126 G HA3 -0.209 3.755 3.960 0.007 0.000 0.218 126 G C 1.757 176.637 174.900 -0.033 0.000 1.146 126 G CA 0.823 45.854 45.100 -0.114 0.000 0.769 126 G HN 0.233 nan 8.290 nan 0.000 0.547 127 V N 1.276 121.193 119.914 0.004 0.000 2.427 127 V HA -0.168 3.956 4.120 0.007 0.000 0.248 127 V C 2.615 178.678 176.094 -0.051 0.000 1.051 127 V CA 1.905 64.207 62.300 0.004 0.000 1.048 127 V CB -0.462 31.320 31.823 -0.069 0.000 0.666 127 V HN 0.414 nan 8.190 nan 0.000 0.456 128 N N -0.188 118.467 118.700 -0.075 0.000 2.188 128 N HA -0.221 4.523 4.740 0.007 0.000 0.184 128 N C 1.779 177.299 175.510 0.017 0.000 1.018 128 N CA 1.580 54.597 53.050 -0.055 0.000 0.858 128 N CB -0.427 38.051 38.487 -0.015 0.000 0.989 128 N HN 0.587 nan 8.380 nan 0.000 0.426 129 Y N 0.797 121.003 120.300 -0.157 0.000 2.207 129 Y HA -0.113 4.442 4.550 0.007 0.000 0.287 129 Y C 1.910 177.773 175.900 -0.063 0.000 1.156 129 Y CA 1.533 59.524 58.100 -0.182 0.000 1.182 129 Y CB -0.280 37.858 38.460 -0.538 0.000 0.979 129 Y HN 0.084 nan 8.280 nan 0.000 0.521 130 L N -1.178 120.059 121.223 0.023 0.000 2.005 130 L HA -0.221 4.123 4.340 0.007 0.000 0.207 130 L C 2.363 179.239 176.870 0.009 0.000 1.072 130 L CA 1.539 56.393 54.840 0.023 0.000 0.744 130 L CB -0.858 41.324 42.059 0.206 0.000 0.895 130 L HN 0.158 nan 8.230 nan 0.000 0.433 131 H N -0.551 118.468 119.070 -0.086 0.000 2.422 131 H HA -0.146 4.414 4.556 0.006 0.000 0.298 131 H C 2.342 177.612 175.328 -0.098 0.000 1.098 131 H CA 1.768 57.769 56.048 -0.078 0.000 1.315 131 H CB -0.637 29.099 29.762 -0.044 0.000 1.382 131 H HN 0.246 nan 8.280 nan 0.000 0.523 132 T N 0.610 115.159 114.554 -0.008 0.000 2.746 132 T HA -0.087 4.267 4.350 0.007 0.000 0.267 132 T C 1.593 176.213 174.700 -0.133 0.000 1.039 132 T CA 1.020 63.077 62.100 -0.073 0.000 1.142 132 T CB 0.043 68.846 68.868 -0.108 0.000 0.866 132 T HN 0.238 nan 8.240 nan 0.000 0.444 133 K N 0.987 121.255 120.400 -0.221 0.000 2.522 133 K HA 0.150 4.474 4.320 0.007 0.000 0.194 133 K C 0.272 176.782 176.600 -0.151 0.000 1.026 133 K CA 0.111 56.270 56.287 -0.212 0.000 1.119 133 K CB 0.050 32.365 32.500 -0.308 0.000 0.856 133 K HN 0.287 nan 8.250 nan 0.000 0.513 134 K N 0.323 120.645 120.400 -0.131 0.000 3.071 134 K HA -0.166 4.158 4.320 0.007 0.000 0.265 134 K C -0.470 176.039 176.600 -0.152 0.000 1.060 134 K CA 0.488 56.696 56.287 -0.132 0.000 0.767 134 K CB -1.613 30.829 32.500 -0.095 0.000 1.241 134 K HN 0.233 nan 8.250 nan 0.000 0.486 135 I N 0.213 120.683 120.570 -0.167 0.000 2.460 135 I HA 0.520 4.694 4.170 0.007 0.000 0.298 135 I C 0.084 176.069 176.117 -0.220 0.000 0.989 135 I CA -0.909 60.307 61.300 -0.140 0.000 1.173 135 I CB 1.958 39.914 38.000 -0.073 0.000 1.338 135 I HN 0.151 nan 8.210 nan 0.000 0.456 136 A N 4.363 127.021 122.820 -0.270 0.000 2.310 136 A HA 0.400 4.724 4.320 0.007 0.000 0.304 136 A C -0.948 176.357 177.584 -0.464 0.000 1.231 136 A CA -0.457 51.258 52.037 -0.536 0.000 0.799 136 A CB 0.337 18.754 19.000 -0.973 0.000 1.162 136 A HN 0.702 nan 8.150 nan 0.000 0.486 137 H N 3.644 122.521 119.070 -0.321 0.000 2.969 137 H HA 0.332 4.892 4.556 0.006 0.000 0.269 137 H C -0.215 174.952 175.328 -0.269 0.000 1.223 137 H CA -0.813 55.101 56.048 -0.223 0.000 1.400 137 H CB -0.135 29.492 29.762 -0.225 0.000 1.500 137 H HN 0.612 nan 8.280 nan 0.000 0.486 138 F N 1.184 121.248 119.950 0.191 0.000 2.456 138 F HA -0.059 4.472 4.527 0.006 0.000 0.298 138 F C 1.279 177.087 175.800 0.012 0.000 1.104 138 F CA 0.413 58.385 58.000 -0.046 0.000 1.435 138 F CB 0.252 38.984 39.000 -0.447 0.000 1.078 138 F HN 0.403 nan 8.300 nan 0.000 0.546 139 D N 1.143 121.719 120.400 0.293 0.000 2.468 139 D HA 0.258 4.902 4.640 0.007 0.000 0.218 139 D C -0.787 175.310 176.300 -0.338 0.000 1.155 139 D CA 0.209 54.269 54.000 0.100 0.000 0.924 139 D CB 0.013 40.969 40.800 0.259 0.000 1.029 139 D HN 0.069 nan 8.370 nan 0.000 0.515 140 L N 4.985 126.064 121.223 -0.240 0.000 2.384 140 L HA 0.347 4.691 4.340 0.007 0.000 0.261 140 L C 0.236 176.882 176.870 -0.373 0.000 1.024 140 L CA -0.673 53.967 54.840 -0.334 0.000 0.899 140 L CB 0.484 42.410 42.059 -0.222 0.000 1.243 140 L HN 0.175 nan 8.230 nan 0.000 0.449 141 K N 0.931 121.048 120.400 -0.471 0.000 2.400 141 K HA 0.639 4.962 4.320 0.007 0.000 0.246 141 K C -2.570 173.675 176.600 -0.593 0.000 0.995 141 K CA -1.944 53.842 56.287 -0.835 0.000 0.840 141 K CB 2.002 34.088 32.500 -0.689 0.000 1.293 141 K HN -0.190 nan 8.250 nan 0.000 0.445 142 P HA -0.129 nan 4.420 nan 0.000 0.223 142 P C 0.210 177.309 177.300 -0.335 0.000 1.144 142 P CA 1.147 63.820 63.100 -0.712 0.000 0.783 142 P CB 0.193 31.036 31.700 -1.428 0.000 0.771 143 E N -1.343 118.713 120.200 -0.241 0.000 2.299 143 E HA -0.006 4.348 4.350 0.007 0.000 0.193 143 E C 1.527 178.096 176.600 -0.052 0.000 0.998 143 E CA 0.632 56.982 56.400 -0.084 0.000 0.851 143 E CB -0.708 28.966 29.700 -0.043 0.000 0.795 143 E HN 0.360 nan 8.360 nan 0.000 0.492 144 N N -0.122 118.514 118.700 -0.105 0.000 2.422 144 N HA 0.079 4.823 4.740 0.007 0.000 0.181 144 N C -0.279 175.210 175.510 -0.035 0.000 1.080 144 N CA 0.037 53.047 53.050 -0.067 0.000 0.893 144 N CB 0.410 38.810 38.487 -0.144 0.000 0.973 144 N HN 0.114 nan 8.380 nan 0.000 0.456 145 I N 2.093 122.641 120.570 -0.035 0.000 2.269 145 I HA 0.127 4.301 4.170 0.007 0.000 0.293 145 I C -0.081 176.081 176.117 0.074 0.000 1.106 145 I CA 0.020 61.339 61.300 0.032 0.000 1.248 145 I CB 0.433 38.469 38.000 0.061 0.000 1.444 145 I HN -0.039 nan 8.210 nan 0.000 0.497 146 M N 5.341 124.992 119.600 0.085 0.000 2.649 146 M HA 0.545 5.029 4.480 0.007 0.000 0.294 146 M C -0.583 175.774 176.300 0.095 0.000 1.206 146 M CA -0.869 54.486 55.300 0.092 0.000 0.928 146 M CB 1.759 34.416 32.600 0.096 0.000 1.571 146 M HN 0.224 nan 8.290 nan 0.000 0.501 147 L N 0.362 121.633 121.223 0.080 0.000 2.381 147 L HA 0.405 4.749 4.340 0.007 0.000 0.268 147 L C 0.695 177.603 176.870 0.063 0.000 0.997 147 L CA 0.005 54.882 54.840 0.061 0.000 0.818 147 L CB 1.725 43.782 42.059 -0.002 0.000 1.310 147 L HN 0.675 nan 8.230 nan 0.000 0.416 148 L N 0.742 122.008 121.223 0.072 0.000 2.023 148 L HA 0.060 4.404 4.340 0.007 0.000 0.205 148 L C -0.112 176.772 176.870 0.023 0.000 1.073 148 L CA 1.325 56.191 54.840 0.042 0.000 0.745 148 L CB 0.341 42.409 42.059 0.016 0.000 0.900 148 L HN 0.732 nan 8.230 nan 0.000 0.435 149 D N -2.481 117.927 120.400 0.013 0.000 2.819 149 D HA 0.149 4.793 4.640 0.007 0.000 0.232 149 D C 0.071 176.361 176.300 -0.017 0.000 1.160 149 D CA -0.440 53.564 54.000 0.007 0.000 0.858 149 D CB 1.930 42.733 40.800 0.006 0.000 1.610 149 D HN -0.160 nan 8.370 nan 0.000 0.481 150 K N 1.522 121.936 120.400 0.024 0.000 2.314 150 K HA 0.086 4.410 4.320 0.007 0.000 0.198 150 K C 0.882 177.554 176.600 0.119 0.000 1.045 150 K CA 0.294 56.623 56.287 0.069 0.000 0.988 150 K CB 0.250 32.835 32.500 0.141 0.000 0.783 150 K HN 0.323 nan 8.250 nan 0.000 0.484 151 N N 0.906 119.655 118.700 0.081 0.000 2.300 151 N HA -0.042 4.702 4.740 0.007 0.000 0.179 151 N C 0.542 176.108 175.510 0.094 0.000 1.016 151 N CA 0.616 53.724 53.050 0.096 0.000 0.876 151 N CB -0.004 38.520 38.487 0.061 0.000 0.979 151 N HN 0.149 nan 8.380 nan 0.000 0.432 152 I N 2.974 123.572 120.570 0.048 0.000 2.752 152 I HA -0.046 4.128 4.170 0.007 0.000 0.287 152 I C -0.800 175.364 176.117 0.078 0.000 1.188 152 I CA -1.207 60.116 61.300 0.039 0.000 1.427 152 I CB 0.337 38.341 38.000 0.005 0.000 1.365 152 I HN -0.029 nan 8.210 nan 0.000 0.585 153 P HA -0.151 nan 4.420 nan 0.000 0.215 153 P C 0.396 177.794 177.300 0.163 0.000 1.163 153 P CA 1.659 64.842 63.100 0.139 0.000 0.894 153 P CB 0.200 31.946 31.700 0.076 0.000 0.791 154 I N 0.786 121.394 120.570 0.062 0.000 2.405 154 I HA 0.282 4.455 4.170 0.007 0.000 0.280 154 I C -2.370 173.736 176.117 -0.017 0.000 1.027 154 I CA -2.484 58.834 61.300 0.030 0.000 1.161 154 I CB 1.724 39.678 38.000 -0.077 0.000 1.300 154 I HN -0.106 nan 8.210 nan 0.000 0.463 155 P HA 0.239 nan 4.420 nan 0.000 0.278 155 P C -0.943 176.371 177.300 0.023 0.000 1.258 155 P CA -0.399 62.643 63.100 -0.097 0.000 0.811 155 P CB 0.555 32.034 31.700 -0.369 0.000 1.063 156 H N -0.118 118.940 119.070 -0.020 0.000 2.525 156 H HA 0.452 5.012 4.556 0.006 0.000 0.339 156 H C -0.337 175.021 175.328 0.049 0.000 1.109 156 H CA -0.145 55.923 56.048 0.034 0.000 1.352 156 H CB 0.176 29.959 29.762 0.035 0.000 1.461 156 H HN 0.212 nan 8.280 nan 0.000 0.533 157 I N 5.105 125.728 120.570 0.089 0.000 2.359 157 I HA 0.235 4.409 4.170 0.007 0.000 0.294 157 I C -0.433 175.827 176.117 0.238 0.000 0.987 157 I CA -0.658 60.729 61.300 0.144 0.000 1.225 157 I CB 0.959 39.020 38.000 0.102 0.000 1.366 157 I HN 0.408 nan 8.210 nan 0.000 0.466 158 K N 7.151 127.673 120.400 0.204 0.000 2.316 158 K HA 0.611 4.935 4.320 0.007 0.000 0.251 158 K C -1.066 175.635 176.600 0.169 0.000 0.934 158 K CA -0.712 55.695 56.287 0.199 0.000 0.802 158 K CB 2.568 35.174 32.500 0.177 0.000 1.171 158 K HN 0.486 nan 8.250 nan 0.000 0.426 159 L N 4.699 126.044 121.223 0.203 0.000 2.282 159 L HA 0.546 4.890 4.340 0.007 0.000 0.288 159 L C 0.376 177.416 176.870 0.284 0.000 1.033 159 L CA -0.910 54.047 54.840 0.196 0.000 0.807 159 L CB 0.768 42.952 42.059 0.209 0.000 1.209 159 L HN 0.567 nan 8.230 nan 0.000 0.423 160 I N -1.430 119.254 120.570 0.189 0.000 3.170 160 I HA 0.591 4.765 4.170 0.007 0.000 0.312 160 I C -0.306 175.904 176.117 0.155 0.000 1.085 160 I CA -0.768 60.667 61.300 0.224 0.000 0.999 160 I CB 1.683 39.783 38.000 0.167 0.000 1.233 160 I HN 0.543 nan 8.210 nan 0.000 0.467 161 D N 1.181 121.700 120.400 0.198 0.000 3.357 161 D HA -0.216 4.428 4.640 0.007 0.000 0.238 161 D C -0.511 175.802 176.300 0.021 0.000 1.126 161 D CA 0.605 54.697 54.000 0.152 0.000 0.984 161 D CB -0.429 40.454 40.800 0.138 0.000 0.925 161 D HN 0.593 nan 8.370 nan 0.000 0.414 162 F N 0.292 120.216 119.950 -0.043 0.000 2.663 162 F HA 0.264 4.795 4.527 0.006 0.000 0.299 162 F C 2.290 178.063 175.800 -0.045 0.000 1.143 162 F CA 0.358 58.231 58.000 -0.213 0.000 1.387 162 F CB 0.410 39.292 39.000 -0.196 0.000 1.019 162 F HN 0.351 nan 8.300 nan 0.000 0.523 163 G N 0.182 109.077 108.800 0.159 0.000 2.442 163 G HA2 -0.219 3.745 3.960 0.007 0.000 0.219 163 G HA3 -0.219 3.745 3.960 0.007 0.000 0.219 163 G C 1.090 176.113 174.900 0.206 0.000 1.141 163 G CA 0.622 45.820 45.100 0.163 0.000 0.763 163 G HN 0.269 nan 8.290 nan 0.000 0.554 164 L N 1.152 122.535 121.223 0.266 0.000 3.064 164 L HA 0.632 4.976 4.340 0.007 0.000 0.233 164 L C 0.644 177.842 176.870 0.546 0.000 1.333 164 L CA -0.221 54.906 54.840 0.478 0.000 1.140 164 L CB 0.551 42.968 42.059 0.596 0.000 1.519 164 L HN 0.201 nan 8.230 nan 0.000 0.493 165 A N -0.914 122.128 122.820 0.370 0.000 2.355 165 A HA 0.765 5.089 4.320 0.007 0.000 0.324 165 A C -1.091 176.710 177.584 0.362 0.000 1.117 165 A CA -0.429 51.806 52.037 0.330 0.000 0.785 165 A CB 1.269 20.399 19.000 0.216 0.000 1.254 165 A HN 0.324 nan 8.150 nan 0.000 0.453 166 H N 1.020 120.211 119.070 0.202 0.000 2.947 166 H HA 0.256 4.816 4.556 0.006 0.000 0.354 166 H C -1.184 174.102 175.328 -0.070 0.000 1.085 166 H CA -0.282 55.786 56.048 0.034 0.000 1.253 166 H CB 1.536 31.227 29.762 -0.118 0.000 1.757 166 H HN 0.825 nan 8.280 nan 0.000 0.523 167 E N 5.110 125.091 120.200 -0.364 0.000 2.265 167 E HA 0.155 4.509 4.350 0.007 0.000 0.272 167 E C 0.235 176.781 176.600 -0.091 0.000 1.067 167 E CA -0.236 56.037 56.400 -0.213 0.000 0.900 167 E CB 0.728 30.285 29.700 -0.237 0.000 1.017 167 E HN 0.314 nan 8.360 nan 0.000 0.431 168 I N 4.002 124.557 120.570 -0.025 0.000 2.395 168 I HA 0.123 4.297 4.170 0.007 0.000 0.289 168 I C 0.874 176.988 176.117 -0.004 0.000 1.023 168 I CA -0.425 60.888 61.300 0.021 0.000 1.350 168 I CB 0.698 38.700 38.000 0.002 0.000 1.409 168 I HN 0.438 nan 8.210 nan 0.000 0.507 169 E N 4.490 124.703 120.200 0.022 0.000 2.602 169 E HA 0.192 4.546 4.350 0.007 0.000 0.255 169 E C 0.068 176.675 176.600 0.013 0.000 1.268 169 E CA -0.502 55.905 56.400 0.012 0.000 1.007 169 E CB 1.265 30.981 29.700 0.027 0.000 1.208 169 E HN 0.471 nan 8.360 nan 0.000 0.584 170 D N -0.280 120.126 120.400 0.009 0.000 2.414 170 D HA 0.025 4.669 4.640 0.007 0.000 0.237 170 D C 1.584 177.893 176.300 0.015 0.000 0.975 170 D CA 0.938 54.943 54.000 0.008 0.000 0.917 170 D CB -0.008 40.794 40.800 0.003 0.000 1.061 170 D HN 0.574 nan 8.370 nan 0.000 0.480 171 G N 0.754 109.564 108.800 0.016 0.000 2.492 171 G HA2 0.035 3.998 3.960 0.007 0.000 0.214 171 G HA3 0.035 3.998 3.960 0.007 0.000 0.214 171 G C 0.780 175.695 174.900 0.026 0.000 1.147 171 G CA 0.015 45.125 45.100 0.018 0.000 0.809 171 G HN 0.082 nan 8.290 nan 0.000 0.533 172 V N 1.453 121.388 119.914 0.035 0.000 2.521 172 V HA 0.163 4.287 4.120 0.007 0.000 0.286 172 V C 0.355 176.490 176.094 0.068 0.000 1.034 172 V CA -0.375 61.957 62.300 0.052 0.000 1.045 172 V CB 1.256 33.118 31.823 0.065 0.000 0.974 172 V HN 0.372 nan 8.190 nan 0.000 0.480 173 E N 3.307 123.543 120.200 0.061 0.000 2.349 173 E HA 0.426 4.780 4.350 0.007 0.000 0.265 173 E C -1.317 175.353 176.600 0.117 0.000 1.064 173 E CA -0.599 55.835 56.400 0.057 0.000 0.886 173 E CB 1.070 30.774 29.700 0.006 0.000 1.036 173 E HN 0.527 nan 8.360 nan 0.000 0.413 174 F N 3.296 123.179 119.950 -0.112 0.000 2.941 174 F HA 0.368 4.899 4.527 0.006 0.000 0.359 174 F C -1.318 174.332 175.800 -0.251 0.000 1.231 174 F CA -0.617 57.274 58.000 -0.182 0.000 1.089 174 F CB 0.660 39.529 39.000 -0.219 0.000 1.407 174 F HN 0.236 nan 8.300 nan 0.000 0.538 175 K N 3.982 123.938 120.400 -0.740 0.000 2.156 175 K HA 0.640 4.964 4.320 0.007 0.000 0.250 175 K C -1.061 174.913 176.600 -1.043 0.000 0.955 175 K CA -1.108 54.625 56.287 -0.923 0.000 0.855 175 K CB 1.990 33.825 32.500 -1.108 0.000 1.101 175 K HN 0.640 nan 8.250 nan 0.000 0.434 176 N N 0.680 118.897 118.700 -0.806 0.000 3.265 176 N HA 0.225 4.969 4.740 0.007 0.000 0.235 176 N C -2.009 173.442 175.510 -0.098 0.000 1.343 176 N CA -0.611 52.202 53.050 -0.394 0.000 0.904 176 N CB 0.951 39.161 38.487 -0.461 0.000 1.492 176 N HN 0.342 nan 8.380 nan 0.000 0.504 177 I N 2.885 123.453 120.570 -0.003 0.000 2.353 177 I HA 0.443 4.617 4.170 0.007 0.000 0.293 177 I C -0.575 175.517 176.117 -0.042 0.000 0.992 177 I CA -0.003 61.316 61.300 0.031 0.000 1.268 177 I CB 0.317 38.336 38.000 0.032 0.000 1.387 177 I HN 0.611 nan 8.210 nan 0.000 0.478 178 F N 3.819 123.722 119.950 -0.079 0.000 2.977 178 F HA 0.567 5.098 4.527 0.006 0.000 0.317 178 F C 1.456 177.261 175.800 0.008 0.000 1.425 178 F CA 0.281 58.253 58.000 -0.048 0.000 1.038 178 F CB 0.193 39.150 39.000 -0.072 0.000 1.797 178 F HN 0.457 nan 8.300 nan 0.000 0.442 179 G N -0.493 108.525 108.800 0.363 0.000 2.679 179 G HA2 0.113 4.077 3.960 0.007 0.000 0.185 179 G HA3 0.113 4.077 3.960 0.007 0.000 0.185 179 G C -0.467 174.538 174.900 0.175 0.000 1.656 179 G CA 0.242 45.486 45.100 0.241 0.000 0.892 179 G HN 0.390 nan 8.290 nan 0.000 0.389 180 T N 2.424 117.100 114.554 0.203 0.000 2.771 180 T HA 0.395 4.749 4.350 0.007 0.000 0.291 180 T C -1.479 173.273 174.700 0.087 0.000 0.954 180 T CA -0.942 61.263 62.100 0.173 0.000 1.045 180 T CB 2.040 71.092 68.868 0.306 0.000 0.917 180 T HN 0.009 nan 8.240 nan 0.000 0.484 181 P HA -0.206 nan 4.420 nan 0.000 0.219 181 P C 1.311 178.541 177.300 -0.116 0.000 1.158 181 P CA 1.384 64.459 63.100 -0.042 0.000 0.895 181 P CB 0.337 32.009 31.700 -0.046 0.000 0.792 182 E N -1.618 118.409 120.200 -0.287 0.000 2.016 182 E HA -0.084 4.270 4.350 0.007 0.000 0.190 182 E C 0.611 176.997 176.600 -0.357 0.000 0.985 182 E CA 0.821 56.909 56.400 -0.520 0.000 0.802 182 E CB -0.340 28.640 29.700 -1.200 0.000 0.762 182 E HN 0.287 nan 8.360 nan 0.000 0.448 183 F N 1.222 121.241 119.950 0.116 0.000 2.894 183 F HA 0.189 4.720 4.527 0.006 0.000 0.310 183 F C -0.176 175.733 175.800 0.181 0.000 1.204 183 F CA -0.766 57.328 58.000 0.157 0.000 1.290 183 F CB 0.148 39.205 39.000 0.094 0.000 1.317 183 F HN -0.209 nan 8.300 nan 0.000 0.545 184 V N -1.436 118.618 119.914 0.234 0.000 2.735 184 V HA 0.916 5.040 4.120 0.007 0.000 0.310 184 V C 0.092 175.956 176.094 -0.383 0.000 1.061 184 V CA -1.647 60.671 62.300 0.031 0.000 0.913 184 V CB 1.086 32.895 31.823 -0.024 0.000 1.005 184 V HN 0.248 nan 8.190 nan 0.000 0.428 185 A N 4.152 126.598 122.820 -0.624 0.000 2.386 185 A HA 0.676 5.000 4.320 0.007 0.000 0.248 185 A C -1.417 175.608 177.584 -0.932 0.000 1.082 185 A CA -1.198 50.061 52.037 -1.297 0.000 0.789 185 A CB 0.134 18.733 19.000 -0.668 0.000 1.025 185 A HN 0.787 nan 8.150 nan 0.000 0.490 186 P HA -0.170 nan 4.420 nan 0.000 0.220 186 P C 1.176 178.249 177.300 -0.379 0.000 1.148 186 P CA 1.553 64.289 63.100 -0.607 0.000 0.803 186 P CB 0.066 31.425 31.700 -0.568 0.000 0.782 187 E N -0.630 119.353 120.200 -0.362 0.000 2.265 187 E HA -0.146 4.208 4.350 0.007 0.000 0.196 187 E C 1.674 178.144 176.600 -0.217 0.000 0.996 187 E CA 0.890 57.149 56.400 -0.236 0.000 0.832 187 E CB -0.721 28.865 29.700 -0.190 0.000 0.756 187 E HN 0.153 nan 8.360 nan 0.000 0.491 188 I N 1.365 121.789 120.570 -0.244 0.000 2.480 188 I HA -0.126 4.047 4.170 0.007 0.000 0.251 188 I C 2.367 178.408 176.117 -0.128 0.000 1.124 188 I CA 0.460 61.650 61.300 -0.183 0.000 1.444 188 I CB -0.216 37.681 38.000 -0.170 0.000 1.098 188 I HN 0.041 nan 8.210 nan 0.000 0.428 189 V N 1.276 121.092 119.914 -0.164 0.000 2.270 189 V HA -0.190 3.934 4.120 0.007 0.000 0.245 189 V C 0.776 176.828 176.094 -0.070 0.000 1.043 189 V CA 1.137 63.367 62.300 -0.116 0.000 1.014 189 V CB -0.917 30.811 31.823 -0.158 0.000 0.645 189 V HN 0.408 nan 8.190 nan 0.000 0.447 190 N N -0.911 117.737 118.700 -0.086 0.000 2.467 190 N HA 0.131 4.875 4.740 0.007 0.000 0.262 190 N C -0.492 175.021 175.510 0.006 0.000 1.234 190 N CA -0.323 52.706 53.050 -0.035 0.000 0.952 190 N CB 0.027 38.480 38.487 -0.056 0.000 1.158 190 N HN 0.287 nan 8.380 nan 0.000 0.463 191 Y N 0.835 121.074 120.300 -0.101 0.000 2.724 191 Y HA 0.125 4.679 4.550 0.006 0.000 0.354 191 Y C -0.242 175.593 175.900 -0.108 0.000 1.270 191 Y CA 0.077 58.111 58.100 -0.111 0.000 1.902 191 Y CB -0.683 37.717 38.460 -0.100 0.000 1.981 191 Y HN 0.423 nan 8.280 nan 0.000 0.428 192 E N 3.894 123.972 120.200 -0.203 0.000 2.263 192 E HA 0.357 4.711 4.350 0.007 0.000 0.264 192 E C -2.483 173.970 176.600 -0.245 0.000 0.923 192 E CA -2.595 53.697 56.400 -0.180 0.000 0.802 192 E CB 1.370 30.997 29.700 -0.122 0.000 1.228 192 E HN 0.205 nan 8.360 nan 0.000 0.417 193 P HA 0.039 nan 4.420 nan 0.000 0.269 193 P C -0.785 176.452 177.300 -0.105 0.000 1.209 193 P CA 0.437 63.449 63.100 -0.146 0.000 0.776 193 P CB 0.631 32.284 31.700 -0.078 0.000 0.876 194 L N 1.254 122.444 121.223 -0.054 0.000 2.323 194 L HA 0.886 5.230 4.340 0.007 0.000 0.265 194 L C 0.949 177.902 176.870 0.139 0.000 1.012 194 L CA -0.527 54.331 54.840 0.029 0.000 0.820 194 L CB 2.182 44.240 42.059 -0.002 0.000 1.334 194 L HN 0.549 nan 8.230 nan 0.000 0.427 195 G N -0.196 108.706 108.800 0.170 0.000 2.753 195 G HA2 0.378 4.342 3.960 0.007 0.000 0.303 195 G HA3 0.378 4.342 3.960 0.007 0.000 0.303 195 G C 0.038 174.959 174.900 0.035 0.000 1.242 195 G CA -0.719 44.451 45.100 0.116 0.000 0.810 195 G HN 0.434 nan 8.290 nan 0.000 0.515 196 L N 0.172 121.342 121.223 -0.088 0.000 2.291 196 L HA 0.059 4.403 4.340 0.007 0.000 0.214 196 L C 2.602 179.476 176.870 0.005 0.000 1.120 196 L CA 1.064 55.767 54.840 -0.228 0.000 0.799 196 L CB -0.301 41.530 42.059 -0.381 0.000 0.925 196 L HN 0.532 nan 8.230 nan 0.000 0.446 197 E N 0.846 121.073 120.200 0.046 0.000 2.171 197 E HA -0.240 4.114 4.350 0.007 0.000 0.197 197 E C 2.333 178.992 176.600 0.098 0.000 0.997 197 E CA 1.356 57.806 56.400 0.083 0.000 0.810 197 E CB -0.360 29.374 29.700 0.057 0.000 0.738 197 E HN 0.485 nan 8.360 nan 0.000 0.467 198 A N 1.368 124.234 122.820 0.077 0.000 1.908 198 A HA -0.281 4.043 4.320 0.007 0.000 0.218 198 A C 1.629 179.289 177.584 0.126 0.000 1.181 198 A CA 2.079 54.169 52.037 0.089 0.000 0.627 198 A CB -0.647 18.445 19.000 0.155 0.000 0.818 198 A HN 0.151 nan 8.150 nan 0.000 0.445 199 D N -0.485 119.957 120.400 0.071 0.000 2.123 199 D HA -0.156 4.487 4.640 0.007 0.000 0.196 199 D C 1.992 178.363 176.300 0.117 0.000 0.992 199 D CA 1.371 55.416 54.000 0.076 0.000 0.833 199 D CB -0.283 40.581 40.800 0.106 0.000 0.954 199 D HN 0.294 nan 8.370 nan 0.000 0.455 200 M N -0.586 119.093 119.600 0.132 0.000 2.159 200 M HA -0.134 4.350 4.480 0.007 0.000 0.263 200 M C 2.105 178.460 176.300 0.091 0.000 1.063 200 M CA 0.892 56.240 55.300 0.080 0.000 1.110 200 M CB -1.288 31.353 32.600 0.068 0.000 1.374 200 M HN 0.365 nan 8.290 nan 0.000 0.411 201 W N 1.822 123.105 121.300 -0.030 0.000 2.317 201 W HA -0.246 4.418 4.660 0.006 0.000 0.318 201 W C 2.131 178.650 176.519 0.001 0.000 1.227 201 W CA 2.267 59.588 57.345 -0.041 0.000 1.269 201 W CB -0.639 28.786 29.460 -0.059 0.000 1.155 201 W HN 0.252 nan 8.180 nan 0.000 0.484 202 S N 1.336 117.204 115.700 0.281 0.000 2.368 202 S HA -0.263 4.211 4.470 0.007 0.000 0.226 202 S C 1.802 176.450 174.600 0.080 0.000 1.044 202 S CA 2.049 60.373 58.200 0.206 0.000 1.062 202 S CB -0.840 62.458 63.200 0.162 0.000 0.931 202 S HN 0.183 nan 8.310 nan 0.000 0.440 203 I N 1.999 122.599 120.570 0.050 0.000 2.145 203 I HA -0.206 3.968 4.170 0.007 0.000 0.244 203 I C 2.734 178.881 176.117 0.050 0.000 1.075 203 I CA 1.845 63.181 61.300 0.060 0.000 1.332 203 I CB -2.251 35.781 38.000 0.053 0.000 1.033 203 I HN 0.405 nan 8.210 nan 0.000 0.410 204 G N 0.647 109.392 108.800 -0.091 0.000 2.422 204 G HA2 -0.140 3.824 3.960 0.007 0.000 0.218 204 G HA3 -0.140 3.824 3.960 0.007 0.000 0.218 204 G C 1.828 176.694 174.900 -0.057 0.000 1.146 204 G CA 1.060 46.063 45.100 -0.162 0.000 0.769 204 G HN 0.322 nan 8.290 nan 0.000 0.547 205 V N 1.640 121.507 119.914 -0.078 0.000 2.358 205 V HA -0.111 4.013 4.120 0.007 0.000 0.246 205 V C 2.786 179.058 176.094 0.297 0.000 1.047 205 V CA 0.974 63.321 62.300 0.078 0.000 1.035 205 V CB -0.365 31.555 31.823 0.163 0.000 0.658 205 V HN 0.266 nan 8.190 nan 0.000 0.452 206 I N 0.698 121.437 120.570 0.282 0.000 2.179 206 I HA -0.213 3.961 4.170 0.007 0.000 0.242 206 I C 2.552 178.930 176.117 0.435 0.000 1.088 206 I CA 2.025 63.535 61.300 0.349 0.000 1.357 206 I CB -1.812 36.323 38.000 0.225 0.000 1.051 206 I HN 0.343 nan 8.210 nan 0.000 0.409 207 T N 0.393 115.153 114.554 0.344 0.000 2.708 207 T HA -0.242 4.112 4.350 0.007 0.000 0.266 207 T C 1.890 176.794 174.700 0.340 0.000 1.037 207 T CA 1.456 63.762 62.100 0.344 0.000 1.146 207 T CB -0.668 68.414 68.868 0.357 0.000 0.865 207 T HN 0.259 nan 8.240 nan 0.000 0.435 208 Y N 1.622 122.046 120.300 0.207 0.000 2.069 208 Y HA -0.210 4.344 4.550 0.006 0.000 0.278 208 Y C 2.087 178.155 175.900 0.281 0.000 1.175 208 Y CA 1.320 59.563 58.100 0.237 0.000 1.134 208 Y CB -0.475 38.044 38.460 0.099 0.000 0.965 208 Y HN 0.174 nan 8.280 nan 0.000 0.498 209 I N -0.689 120.201 120.570 0.535 0.000 2.353 209 I HA -0.266 3.908 4.170 0.007 0.000 0.248 209 I C 2.392 178.822 176.117 0.521 0.000 1.119 209 I CA 1.018 62.620 61.300 0.502 0.000 1.417 209 I CB -0.340 38.000 38.000 0.567 0.000 1.078 209 I HN 0.273 nan 8.210 nan 0.000 0.421 210 L N 0.295 121.781 121.223 0.438 0.000 2.083 210 L HA -0.175 4.169 4.340 0.007 0.000 0.209 210 L C 2.299 179.141 176.870 -0.045 0.000 1.083 210 L CA 1.439 56.345 54.840 0.110 0.000 0.752 210 L CB -0.015 42.054 42.059 0.016 0.000 0.899 210 L HN 0.217 nan 8.230 nan 0.000 0.433 211 L N -1.675 119.594 121.223 0.077 0.000 2.270 211 L HA -0.041 4.303 4.340 0.007 0.000 0.210 211 L C 2.217 179.030 176.870 -0.095 0.000 1.104 211 L CA 1.029 55.875 54.840 0.011 0.000 0.804 211 L CB -0.159 41.965 42.059 0.108 0.000 0.937 211 L HN 0.412 nan 8.230 nan 0.000 0.450 212 S N -2.479 113.158 115.700 -0.105 0.000 3.039 212 S HA 0.391 4.865 4.470 0.007 0.000 0.251 212 S C 1.386 176.005 174.600 0.030 0.000 1.064 212 S CA 0.484 58.524 58.200 -0.265 0.000 0.822 212 S CB 1.383 64.060 63.200 -0.872 0.000 0.802 212 S HN 0.299 nan 8.310 nan 0.000 0.519 213 G N 1.527 110.410 108.800 0.138 0.000 2.481 213 G HA2 0.108 4.072 3.960 0.007 0.000 0.200 213 G HA3 0.108 4.072 3.960 0.007 0.000 0.200 213 G C 0.206 175.123 174.900 0.028 0.000 1.012 213 G CA -0.114 45.074 45.100 0.147 0.000 0.676 213 G HN 1.278 nan 8.290 nan 0.000 0.488 214 A N 0.661 123.406 122.820 -0.124 0.000 2.331 214 A HA 0.784 5.108 4.320 0.007 0.000 0.283 214 A C 0.602 178.235 177.584 0.083 0.000 1.142 214 A CA 0.946 52.882 52.037 -0.170 0.000 0.812 214 A CB 1.018 19.650 19.000 -0.613 0.000 1.074 214 A HN 1.360 nan 8.150 nan 0.000 0.497 215 S N 2.111 117.827 115.700 0.028 0.000 2.565 215 S HA 0.416 4.890 4.470 0.007 0.000 0.276 215 S C -1.157 173.313 174.600 -0.217 0.000 1.326 215 S CA -1.222 56.974 58.200 -0.006 0.000 1.045 215 S CB 0.595 63.760 63.200 -0.059 0.000 0.918 215 S HN 0.588 nan 8.310 nan 0.000 0.505 216 P HA 0.099 nan 4.420 nan 0.000 0.231 216 P C 0.267 176.986 177.300 -0.969 0.000 1.168 216 P CA 0.926 63.302 63.100 -1.207 0.000 0.779 216 P CB 0.037 30.526 31.700 -2.018 0.000 0.844 217 F N -1.583 118.221 119.950 -0.244 0.000 2.789 217 F HA 0.287 4.817 4.527 0.006 0.000 0.320 217 F C 1.167 176.908 175.800 -0.099 0.000 1.079 217 F CA -0.537 57.384 58.000 -0.131 0.000 1.205 217 F CB -0.209 38.740 39.000 -0.085 0.000 1.046 217 F HN -0.250 nan 8.300 nan 0.000 0.586 218 L N 0.650 121.888 121.223 0.025 0.000 2.455 218 L HA 0.465 4.809 4.340 0.007 0.000 0.272 218 L C 0.913 177.778 176.870 -0.009 0.000 1.174 218 L CA 0.284 55.118 54.840 -0.010 0.000 0.869 218 L CB 0.759 42.785 42.059 -0.055 0.000 1.130 218 L HN 0.246 nan 8.230 nan 0.000 0.474 219 G N 2.630 111.432 108.800 0.003 0.000 2.601 219 G HA2 0.117 4.081 3.960 0.007 0.000 0.214 219 G HA3 0.117 4.081 3.960 0.007 0.000 0.214 219 G C 0.228 175.129 174.900 0.002 0.000 2.067 219 G CA 0.541 45.645 45.100 0.006 0.000 0.774 219 G HN 0.654 nan 8.290 nan 0.000 0.729 220 D N -0.840 119.562 120.400 0.004 0.000 2.760 220 D HA 0.130 4.774 4.640 0.007 0.000 0.285 220 D C 1.005 177.304 176.300 -0.001 0.000 1.178 220 D CA 1.044 55.045 54.000 0.002 0.000 1.031 220 D CB 0.476 41.280 40.800 0.006 0.000 1.544 220 D HN 0.438 nan 8.370 nan 0.000 0.468 221 T N -1.099 113.455 114.554 0.000 0.000 2.943 221 T HA 0.317 4.671 4.350 0.007 0.000 0.284 221 T C 0.979 175.677 174.700 -0.004 0.000 1.015 221 T CA -0.618 61.481 62.100 -0.002 0.000 1.042 221 T CB 2.940 71.808 68.868 -0.001 0.000 1.055 221 T HN -0.165 nan 8.240 nan 0.000 0.500 222 K N 0.073 120.469 120.400 -0.007 0.000 2.063 222 K HA -0.211 4.113 4.320 0.007 0.000 0.208 222 K C 2.254 178.849 176.600 -0.009 0.000 1.048 222 K CA 1.281 57.562 56.287 -0.010 0.000 0.928 222 K CB -0.193 32.300 32.500 -0.011 0.000 0.713 222 K HN 0.687 nan 8.250 nan 0.000 0.442 223 Q N 0.924 120.720 119.800 -0.007 0.000 2.077 223 Q HA -0.245 4.099 4.340 0.007 0.000 0.206 223 Q C 1.780 177.780 176.000 -0.001 0.000 0.989 223 Q CA 2.046 57.845 55.803 -0.006 0.000 0.853 223 Q CB -0.055 28.680 28.738 -0.005 0.000 0.907 223 Q HN 0.476 nan 8.270 nan 0.000 0.418 224 E N -0.946 119.256 120.200 0.005 0.000 2.051 224 E HA -0.138 4.216 4.350 0.007 0.000 0.192 224 E C 2.038 178.653 176.600 0.024 0.000 0.991 224 E CA 1.631 58.040 56.400 0.015 0.000 0.799 224 E CB -0.040 29.669 29.700 0.016 0.000 0.748 224 E HN 0.370 nan 8.360 nan 0.000 0.449 225 T N 1.557 116.121 114.554 0.017 0.000 2.720 225 T HA -0.158 4.196 4.350 0.007 0.000 0.268 225 T C 1.939 176.649 174.700 0.017 0.000 1.037 225 T CA 0.967 63.083 62.100 0.027 0.000 1.144 225 T CB -0.192 68.675 68.868 -0.000 0.000 0.864 225 T HN 0.075 nan 8.240 nan 0.000 0.444 226 L N 0.452 121.669 121.223 -0.010 0.000 2.156 226 L HA 0.031 4.375 4.340 0.007 0.000 0.208 226 L C 2.925 179.777 176.870 -0.031 0.000 1.095 226 L CA 0.948 55.766 54.840 -0.037 0.000 0.770 226 L CB -0.506 41.531 42.059 -0.037 0.000 0.914 226 L HN 0.229 nan 8.230 nan 0.000 0.439 227 A N -0.058 122.760 122.820 -0.003 0.000 1.968 227 A HA -0.163 4.161 4.320 0.007 0.000 0.217 227 A C 1.997 179.604 177.584 0.038 0.000 1.169 227 A CA 1.519 53.560 52.037 0.008 0.000 0.638 227 A CB -0.445 18.563 19.000 0.014 0.000 0.812 227 A HN 0.381 nan 8.150 nan 0.000 0.446 228 N N 0.316 119.061 118.700 0.075 0.000 2.120 228 N HA -0.078 4.666 4.740 0.007 0.000 0.188 228 N C 1.532 177.172 175.510 0.217 0.000 1.024 228 N CA 1.442 54.595 53.050 0.172 0.000 0.852 228 N CB -0.418 38.207 38.487 0.230 0.000 1.003 228 N HN 0.561 nan 8.380 nan 0.000 0.424 229 I N 0.297 120.885 120.570 0.031 0.000 2.202 229 I HA -0.221 3.953 4.170 0.007 0.000 0.242 229 I C 1.708 177.728 176.117 -0.162 0.000 1.091 229 I CA 1.114 62.265 61.300 -0.249 0.000 1.368 229 I CB -0.443 37.330 38.000 -0.378 0.000 1.058 229 I HN 0.125 nan 8.210 nan 0.000 0.410 230 T N 0.614 115.104 114.554 -0.106 0.000 2.867 230 T HA -0.041 4.313 4.350 0.007 0.000 0.268 230 T C 1.888 176.582 174.700 -0.011 0.000 1.057 230 T CA 1.237 63.284 62.100 -0.088 0.000 1.136 230 T CB -0.195 68.629 68.868 -0.072 0.000 0.874 230 T HN 0.442 nan 8.240 nan 0.000 0.466 231 A N 0.944 123.789 122.820 0.042 0.000 2.167 231 A HA 0.360 4.684 4.320 0.007 0.000 0.214 231 A C 1.024 178.699 177.584 0.153 0.000 1.151 231 A CA -0.019 52.067 52.037 0.082 0.000 0.735 231 A CB -0.408 18.642 19.000 0.082 0.000 0.802 231 A HN 0.416 nan 8.150 nan 0.000 0.467 232 V N 0.336 120.385 119.914 0.224 0.000 5.981 232 V HA -0.188 3.936 4.120 0.007 0.000 0.233 232 V C -0.105 176.255 176.094 0.444 0.000 0.653 232 V CA 0.922 63.469 62.300 0.412 0.000 0.677 232 V CB -2.789 29.235 31.823 0.335 0.000 0.632 232 V HN 0.479 nan 8.190 nan 0.000 0.464 233 S N 3.961 119.936 115.700 0.457 0.000 2.669 233 S HA 0.796 5.270 4.470 0.007 0.000 0.315 233 S C -0.666 173.987 174.600 0.088 0.000 1.106 233 S CA -0.623 57.720 58.200 0.238 0.000 1.107 233 S CB 1.432 64.718 63.200 0.143 0.000 0.990 233 S HN 1.087 nan 8.310 nan 0.000 0.471 234 Y N -0.698 119.439 120.300 -0.272 0.000 2.362 234 Y HA 0.743 5.297 4.550 0.006 0.000 0.326 234 Y C -1.603 174.074 175.900 -0.373 0.000 1.083 234 Y CA -1.673 56.106 58.100 -0.535 0.000 1.073 234 Y CB 0.483 38.378 38.460 -0.941 0.000 1.211 234 Y HN 0.258 nan 8.280 nan 0.000 0.433 235 D N 3.962 124.176 120.400 -0.310 0.000 2.217 235 D HA 0.345 4.989 4.640 0.007 0.000 0.243 235 D C -1.224 174.953 176.300 -0.205 0.000 1.054 235 D CA -0.237 53.631 54.000 -0.220 0.000 0.838 235 D CB 1.011 41.782 40.800 -0.049 0.000 1.162 235 D HN 0.464 nan 8.370 nan 0.000 0.472 236 F N 1.685 121.548 119.950 -0.145 0.000 2.566 236 F HA 0.171 4.702 4.527 0.006 0.000 0.349 236 F C 0.744 176.583 175.800 0.065 0.000 1.245 236 F CA -0.502 57.336 58.000 -0.271 0.000 1.169 236 F CB -0.042 38.669 39.000 -0.483 0.000 1.470 236 F HN 0.097 nan 8.300 nan 0.000 0.634 237 D N 2.197 122.876 120.400 0.465 0.000 2.389 237 D HA 0.030 4.673 4.640 0.007 0.000 0.247 237 D C 1.255 177.787 176.300 0.386 0.000 1.128 237 D CA 0.117 54.362 54.000 0.407 0.000 0.884 237 D CB 0.849 41.952 40.800 0.504 0.000 1.194 237 D HN 0.386 nan 8.370 nan 0.000 0.441 238 E N 1.681 121.993 120.200 0.188 0.000 2.338 238 E HA -0.170 4.184 4.350 0.007 0.000 0.197 238 E C 1.270 177.874 176.600 0.006 0.000 1.007 238 E CA 0.419 56.888 56.400 0.114 0.000 0.849 238 E CB 0.202 29.935 29.700 0.056 0.000 0.774 238 E HN 0.627 nan 8.360 nan 0.000 0.506 239 E N -0.659 119.467 120.200 -0.123 0.000 2.204 239 E HA -0.117 4.237 4.350 0.007 0.000 0.194 239 E C 0.986 177.233 176.600 -0.589 0.000 0.989 239 E CA 0.729 56.865 56.400 -0.440 0.000 0.824 239 E CB 0.126 29.387 29.700 -0.732 0.000 0.756 239 E HN 0.211 nan 8.360 nan 0.000 0.477 240 F N -2.038 117.910 119.950 -0.004 0.000 2.680 240 F HA 0.202 4.733 4.527 0.006 0.000 0.290 240 F C 0.820 176.388 175.800 -0.387 0.000 1.114 240 F CA -0.195 57.672 58.000 -0.223 0.000 1.333 240 F CB 0.539 39.320 39.000 -0.364 0.000 1.091 240 F HN -0.099 nan 8.300 nan 0.000 0.606 241 F N 0.027 120.077 119.950 0.168 0.000 2.855 241 F HA 0.172 4.703 4.527 0.007 0.000 0.317 241 F C 1.952 177.780 175.800 0.046 0.000 1.169 241 F CA -0.345 57.717 58.000 0.102 0.000 1.299 241 F CB -0.204 38.884 39.000 0.145 0.000 0.962 241 F HN -0.098 nan 8.300 nan 0.000 0.506 242 S N 0.192 115.969 115.700 0.128 0.000 2.382 242 S HA -0.213 4.261 4.470 0.007 0.000 0.228 242 S C 1.211 175.847 174.600 0.061 0.000 1.027 242 S CA 1.096 59.340 58.200 0.072 0.000 0.991 242 S CB -0.357 62.855 63.200 0.020 0.000 0.823 242 S HN 0.618 nan 8.310 nan 0.000 0.469 243 Q N 0.720 120.556 119.800 0.059 0.000 2.318 243 Q HA 0.397 4.741 4.340 0.007 0.000 0.371 243 Q C -1.043 174.998 176.000 0.067 0.000 0.896 243 Q CA -0.438 55.394 55.803 0.048 0.000 1.134 243 Q CB 0.383 29.137 28.738 0.027 0.000 1.329 243 Q HN 0.204 nan 8.270 nan 0.000 0.413 244 T N 1.240 115.853 114.554 0.098 0.000 2.885 244 T HA 0.385 4.739 4.350 0.007 0.000 0.285 244 T C 0.098 174.834 174.700 0.062 0.000 1.019 244 T CA -0.480 61.689 62.100 0.115 0.000 1.010 244 T CB 1.784 70.784 68.868 0.220 0.000 1.022 244 T HN 0.462 nan 8.240 nan 0.000 0.466 245 S N 1.783 117.522 115.700 0.064 0.000 2.593 245 S HA 0.150 4.623 4.470 0.007 0.000 0.269 245 S C 0.966 175.536 174.600 -0.050 0.000 1.334 245 S CA -0.502 57.722 58.200 0.040 0.000 1.015 245 S CB 0.609 63.888 63.200 0.133 0.000 0.912 245 S HN 0.618 nan 8.310 nan 0.000 0.541 246 E N 0.737 120.911 120.200 -0.044 0.000 2.347 246 E HA 0.055 4.409 4.350 0.007 0.000 0.196 246 E C 1.585 178.143 176.600 -0.070 0.000 1.008 246 E CA 0.482 56.827 56.400 -0.092 0.000 0.852 246 E CB -0.313 29.352 29.700 -0.059 0.000 0.783 246 E HN 0.669 nan 8.360 nan 0.000 0.505 247 L N -0.134 121.089 121.223 0.001 0.000 2.307 247 L HA 0.075 4.419 4.340 0.007 0.000 0.211 247 L C 2.336 179.134 176.870 -0.119 0.000 1.099 247 L CA 0.563 55.454 54.840 0.085 0.000 0.816 247 L CB -0.204 42.005 42.059 0.250 0.000 0.952 247 L HN 0.014 nan 8.230 nan 0.000 0.455 248 A N 0.445 122.990 122.820 -0.458 0.000 1.897 248 A HA -0.178 4.146 4.320 0.007 0.000 0.215 248 A C 2.269 179.536 177.584 -0.528 0.000 1.181 248 A CA 1.361 52.737 52.037 -1.102 0.000 0.620 248 A CB -0.218 18.317 19.000 -0.775 0.000 0.821 248 A HN 0.245 nan 8.150 nan 0.000 0.443 249 K N -0.495 119.679 120.400 -0.376 0.000 2.063 249 K HA -0.200 4.123 4.320 0.007 0.000 0.208 249 K C 1.781 178.244 176.600 -0.228 0.000 1.048 249 K CA 1.723 57.732 56.287 -0.463 0.000 0.928 249 K CB -0.247 31.759 32.500 -0.823 0.000 0.713 249 K HN 0.581 nan 8.250 nan 0.000 0.442 250 D N -0.021 120.300 120.400 -0.130 0.000 2.178 250 D HA -0.153 4.491 4.640 0.007 0.000 0.202 250 D C 1.626 177.959 176.300 0.056 0.000 0.974 250 D CA 0.665 54.678 54.000 0.022 0.000 0.841 250 D CB 0.012 40.885 40.800 0.121 0.000 0.953 250 D HN 0.172 nan 8.370 nan 0.000 0.478 251 F N 0.474 120.298 119.950 -0.210 0.000 2.075 251 F HA -0.095 4.436 4.527 0.006 0.000 0.297 251 F C 1.933 177.580 175.800 -0.255 0.000 1.113 251 F CA 1.303 59.017 58.000 -0.478 0.000 1.218 251 F CB -0.106 38.606 39.000 -0.480 0.000 0.984 251 F HN -0.038 nan 8.300 nan 0.000 0.472 252 I N 0.284 120.747 120.570 -0.179 0.000 2.226 252 I HA -0.290 3.884 4.170 0.007 0.000 0.245 252 I C 2.636 178.717 176.117 -0.059 0.000 1.100 252 I CA 1.455 62.678 61.300 -0.129 0.000 1.374 252 I CB -0.519 37.570 38.000 0.148 0.000 1.057 252 I HN 0.103 nan 8.210 nan 0.000 0.413 253 R N 1.304 121.868 120.500 0.106 0.000 2.105 253 R HA -0.188 4.156 4.340 0.007 0.000 0.239 253 R C 1.969 178.313 176.300 0.073 0.000 1.135 253 R CA 1.552 57.779 56.100 0.212 0.000 0.967 253 R CB 0.008 30.424 30.300 0.194 0.000 0.861 253 R HN 0.282 nan 8.270 nan 0.000 0.442 254 K N -0.244 120.138 120.400 -0.030 0.000 2.400 254 K HA 0.057 4.381 4.320 0.007 0.000 0.194 254 K C 1.724 178.260 176.600 -0.107 0.000 1.033 254 K CA 0.240 56.507 56.287 -0.032 0.000 1.021 254 K CB 0.311 32.814 32.500 0.006 0.000 0.808 254 K HN 0.214 nan 8.250 nan 0.000 0.505 255 L N 0.461 121.546 121.223 -0.231 0.000 2.249 255 L HA 0.039 4.383 4.340 0.007 0.000 0.207 255 L C 0.697 177.456 176.870 -0.185 0.000 1.090 255 L CA 0.527 55.218 54.840 -0.249 0.000 0.802 255 L CB 0.221 42.029 42.059 -0.419 0.000 0.947 255 L HN 0.087 nan 8.230 nan 0.000 0.453 256 L N 1.321 122.379 121.223 -0.275 0.000 2.512 256 L HA 0.265 4.609 4.340 0.007 0.000 0.247 256 L C -0.834 176.038 176.870 0.002 0.000 1.204 256 L CA -0.398 54.182 54.840 -0.433 0.000 1.153 256 L CB 0.286 41.805 42.059 -0.899 0.000 1.415 256 L HN -0.127 nan 8.230 nan 0.000 0.406 257 V N 0.968 121.011 119.914 0.215 0.000 2.581 257 V HA 0.185 4.309 4.120 0.007 0.000 0.303 257 V C 1.154 177.400 176.094 0.252 0.000 1.041 257 V CA -0.785 61.643 62.300 0.214 0.000 0.907 257 V CB 2.340 34.243 31.823 0.133 0.000 0.994 257 V HN 0.520 nan 8.190 nan 0.000 0.442 258 K N 2.311 122.818 120.400 0.178 0.000 2.032 258 K HA -0.097 4.227 4.320 0.007 0.000 0.209 258 K C 0.879 177.495 176.600 0.027 0.000 1.048 258 K CA 1.418 57.756 56.287 0.085 0.000 0.927 258 K CB 0.177 32.720 32.500 0.072 0.000 0.712 258 K HN 0.814 nan 8.250 nan 0.000 0.441 259 E N -0.947 119.281 120.200 0.047 0.000 2.421 259 E HA -0.037 4.317 4.350 0.007 0.000 0.253 259 E C 1.063 177.680 176.600 0.027 0.000 1.277 259 E CA 0.564 56.980 56.400 0.025 0.000 0.968 259 E CB 0.854 30.575 29.700 0.034 0.000 1.040 259 E HN 0.398 nan 8.360 nan 0.000 0.512 260 T N -2.552 112.012 114.554 0.017 0.000 2.999 260 T HA 0.115 4.469 4.350 0.007 0.000 0.247 260 T C 1.609 176.329 174.700 0.034 0.000 1.012 260 T CA -0.213 61.900 62.100 0.023 0.000 1.048 260 T CB 0.127 68.999 68.868 0.005 0.000 1.020 260 T HN 0.208 nan 8.240 nan 0.000 0.478 261 R N 1.326 121.844 120.500 0.030 0.000 2.066 261 R HA 0.149 4.493 4.340 0.007 0.000 0.232 261 R C 2.493 178.817 176.300 0.041 0.000 1.131 261 R CA 1.258 57.378 56.100 0.033 0.000 0.955 261 R CB -0.197 30.119 30.300 0.027 0.000 0.851 261 R HN 0.289 nan 8.270 nan 0.000 0.432 262 K N 0.864 121.291 120.400 0.045 0.000 2.432 262 K HA -0.016 4.308 4.320 0.007 0.000 0.196 262 K C 0.583 177.218 176.600 0.058 0.000 1.038 262 K CA 0.025 56.343 56.287 0.052 0.000 0.986 262 K CB 0.226 32.758 32.500 0.054 0.000 0.782 262 K HN -0.054 nan 8.250 nan 0.000 0.485 263 R N 1.539 122.076 120.500 0.062 0.000 2.389 263 R HA 0.056 4.400 4.340 0.007 0.000 0.295 263 R C -0.598 175.733 176.300 0.052 0.000 1.075 263 R CA -0.550 55.590 56.100 0.065 0.000 1.005 263 R CB 0.413 30.768 30.300 0.092 0.000 0.987 263 R HN -0.056 nan 8.270 nan 0.000 0.452 264 L N 3.343 124.584 121.223 0.031 0.000 2.514 264 L HA -0.023 4.321 4.340 0.007 0.000 0.280 264 L C 0.891 177.787 176.870 0.043 0.000 1.223 264 L CA 0.932 55.791 54.840 0.031 0.000 0.864 264 L CB 0.672 42.727 42.059 -0.006 0.000 1.118 264 L HN 0.776 nan 8.230 nan 0.000 0.494 265 T N -0.118 114.470 114.554 0.056 0.000 2.847 265 T HA 0.254 4.608 4.350 0.007 0.000 0.279 265 T C 1.242 175.965 174.700 0.038 0.000 0.984 265 T CA -0.591 61.547 62.100 0.063 0.000 0.988 265 T CB 0.675 69.585 68.868 0.071 0.000 1.040 265 T HN 0.443 nan 8.240 nan 0.000 0.528 266 I N 0.792 121.360 120.570 -0.004 0.000 2.286 266 I HA -0.099 4.075 4.170 0.007 0.000 0.248 266 I C 2.454 178.579 176.117 0.012 0.000 1.115 266 I CA 1.584 62.843 61.300 -0.068 0.000 1.392 266 I CB -0.643 37.184 38.000 -0.288 0.000 1.065 266 I HN 0.687 nan 8.210 nan 0.000 0.418 267 Q N 0.499 120.319 119.800 0.033 0.000 2.084 267 Q HA -0.211 4.133 4.340 0.007 0.000 0.202 267 Q C 2.169 178.219 176.000 0.083 0.000 0.978 267 Q CA 2.058 57.894 55.803 0.055 0.000 0.844 267 Q CB -0.285 28.485 28.738 0.052 0.000 0.898 267 Q HN 0.576 nan 8.270 nan 0.000 0.426 268 E N -0.278 119.977 120.200 0.091 0.000 2.204 268 E HA -0.145 4.209 4.350 0.007 0.000 0.195 268 E C 1.784 178.503 176.600 0.198 0.000 0.990 268 E CA 0.798 57.275 56.400 0.127 0.000 0.821 268 E CB -0.109 29.657 29.700 0.110 0.000 0.750 268 E HN 0.392 nan 8.360 nan 0.000 0.477 269 A N 0.792 123.723 122.820 0.185 0.000 1.929 269 A HA -0.093 4.231 4.320 0.007 0.000 0.216 269 A C 2.100 179.888 177.584 0.341 0.000 1.176 269 A CA 0.802 53.028 52.037 0.315 0.000 0.628 269 A CB -0.357 18.789 19.000 0.243 0.000 0.816 269 A HN 0.121 nan 8.150 nan 0.000 0.444 270 L N -1.431 119.909 121.223 0.196 0.000 2.156 270 L HA 0.005 4.349 4.340 0.007 0.000 0.208 270 L C 2.242 179.189 176.870 0.128 0.000 1.095 270 L CA 0.806 55.727 54.840 0.134 0.000 0.770 270 L CB -0.198 41.911 42.059 0.084 0.000 0.914 270 L HN 0.224 nan 8.230 nan 0.000 0.439 271 R N -0.979 119.607 120.500 0.143 0.000 2.547 271 R HA 0.047 4.390 4.340 0.007 0.000 0.258 271 R C 0.104 176.500 176.300 0.160 0.000 1.115 271 R CA -0.139 56.031 56.100 0.116 0.000 1.152 271 R CB -0.237 30.115 30.300 0.087 0.000 1.221 271 R HN 0.225 nan 8.270 nan 0.000 0.539 272 H N 0.123 119.277 119.070 0.141 0.000 2.473 272 H HA 0.141 4.701 4.556 0.007 0.000 0.327 272 H C -1.862 173.546 175.328 0.133 0.000 1.105 272 H CA -2.213 53.948 56.048 0.188 0.000 1.280 272 H CB 2.077 32.061 29.762 0.370 0.000 1.450 272 H HN -0.144 nan 8.280 nan 0.000 0.492 273 P HA -0.221 nan 4.420 nan 0.000 0.217 273 P C 1.353 178.725 177.300 0.120 0.000 1.162 273 P CA 1.503 64.573 63.100 -0.049 0.000 0.901 273 P CB -0.184 31.437 31.700 -0.132 0.000 0.793 274 W N -0.273 121.111 121.300 0.140 0.000 2.350 274 W HA -0.153 4.511 4.660 0.006 0.000 0.289 274 W C 1.814 178.257 176.519 -0.126 0.000 1.215 274 W CA 1.297 58.657 57.345 0.025 0.000 1.236 274 W CB -0.439 29.037 29.460 0.026 0.000 1.130 274 W HN -0.174 nan 8.180 nan 0.000 0.541 275 I N -1.096 119.425 120.570 -0.082 0.000 2.385 275 I HA -0.005 4.168 4.170 0.007 0.000 0.244 275 I C 0.511 176.531 176.117 -0.161 0.000 1.089 275 I CA 1.219 62.378 61.300 -0.236 0.000 1.410 275 I CB -1.489 36.446 38.000 -0.109 0.000 1.117 275 I HN -0.312 nan 8.210 nan 0.000 0.429 276 T N 3.652 118.174 114.554 -0.053 0.000 2.934 276 T HA 0.416 4.770 4.350 0.007 0.000 0.328 276 T C -2.447 172.232 174.700 -0.034 0.000 1.068 276 T CA -1.079 60.991 62.100 -0.050 0.000 1.018 276 T CB 2.075 70.932 68.868 -0.017 0.000 1.009 276 T HN -0.072 nan 8.240 nan 0.000 0.471 277 P HA 0.376 nan 4.420 nan 0.000 0.277 277 P C 0.511 177.792 177.300 -0.032 0.000 1.271 277 P CA -0.585 62.492 63.100 -0.039 0.000 0.795 277 P CB 0.923 32.593 31.700 -0.050 0.000 1.101 278 V N -1.607 118.291 119.914 -0.026 0.000 2.788 278 V HA 0.108 4.232 4.120 0.007 0.000 0.241 278 V C 0.683 176.764 176.094 -0.021 0.000 1.083 278 V CA 1.293 63.581 62.300 -0.021 0.000 1.103 278 V CB -0.702 31.111 31.823 -0.017 0.000 0.800 278 V HN 0.617 nan 8.190 nan 0.000 0.476 279 D N -1.852 118.536 120.400 -0.020 0.000 2.614 279 D HA 0.189 4.832 4.640 0.007 0.000 0.264 279 D C 0.226 176.514 176.300 -0.020 0.000 1.092 279 D CA -0.710 53.279 54.000 -0.018 0.000 1.071 279 D CB 0.662 41.454 40.800 -0.014 0.000 1.443 279 D HN -0.189 nan 8.370 nan 0.000 0.528 280 N N -0.506 118.183 118.700 -0.018 0.000 2.331 280 N HA -0.137 4.607 4.740 0.007 0.000 0.180 280 N C 1.441 176.943 175.510 -0.013 0.000 1.019 280 N CA 0.580 53.619 53.050 -0.019 0.000 0.881 280 N CB -0.017 38.460 38.487 -0.017 0.000 0.972 280 N HN 0.443 nan 8.380 nan 0.000 0.435 281 Q N 1.301 121.095 119.800 -0.009 0.000 2.124 281 Q HA -0.119 4.225 4.340 0.007 0.000 0.202 281 Q C 1.463 177.464 176.000 0.001 0.000 0.977 281 Q CA 1.425 57.226 55.803 -0.004 0.000 0.850 281 Q CB 0.134 28.870 28.738 -0.004 0.000 0.901 281 Q HN 0.539 nan 8.270 nan 0.000 0.429 282 Q N -1.136 118.663 119.800 -0.001 0.000 2.163 282 Q HA 0.067 4.411 4.340 0.007 0.000 0.198 282 Q C 1.865 177.867 176.000 0.002 0.000 0.954 282 Q CA 0.904 56.713 55.803 0.010 0.000 0.851 282 Q CB 0.046 28.788 28.738 0.006 0.000 0.928 282 Q HN 0.339 nan 8.270 nan 0.000 0.459 283 A N 0.647 123.457 122.820 -0.018 0.000 2.119 283 A HA -0.091 4.233 4.320 0.007 0.000 0.217 283 A C 1.891 179.459 177.584 -0.028 0.000 1.153 283 A CA 0.726 52.741 52.037 -0.037 0.000 0.692 283 A CB -0.349 18.623 19.000 -0.046 0.000 0.799 283 A HN 0.361 nan 8.150 nan 0.000 0.458 284 M N -0.614 118.977 119.600 -0.014 0.000 2.193 284 M HA -0.061 4.423 4.480 0.007 0.000 0.265 284 M C 1.789 178.090 176.300 0.002 0.000 1.071 284 M CA 1.449 56.743 55.300 -0.009 0.000 1.140 284 M CB -0.058 32.538 32.600 -0.006 0.000 1.369 284 M HN 0.205 nan 8.290 nan 0.000 0.423 285 V N 0.611 120.534 119.914 0.015 0.000 2.261 285 V HA -0.282 3.842 4.120 0.007 0.000 0.246 285 V C 2.409 178.533 176.094 0.050 0.000 1.047 285 V CA 2.308 64.629 62.300 0.035 0.000 1.015 285 V CB -1.062 30.791 31.823 0.050 0.000 0.642 285 V HN 0.556 nan 8.190 nan 0.000 0.446 286 R N 0.049 120.578 120.500 0.048 0.000 2.117 286 R HA -0.233 4.111 4.340 0.007 0.000 0.243 286 R C 2.472 178.767 176.300 -0.009 0.000 1.143 286 R CA 2.078 58.196 56.100 0.031 0.000 0.968 286 R CB -0.255 30.006 30.300 -0.066 0.000 0.863 286 R HN 0.422 nan 8.270 nan 0.000 0.444 287 R N 0.338 120.825 120.500 -0.022 0.000 2.073 287 R HA -0.055 4.289 4.340 0.007 0.000 0.229 287 R C 1.157 177.452 176.300 -0.009 0.000 1.120 287 R CA 1.633 57.715 56.100 -0.030 0.000 0.967 287 R CB 0.122 30.402 30.300 -0.034 0.000 0.862 287 R HN 0.319 nan 8.270 nan 0.000 0.436 288 E N -0.046 120.156 120.200 0.004 0.000 2.445 288 E HA 0.070 4.424 4.350 0.007 0.000 0.189 288 E C -0.472 176.141 176.600 0.022 0.000 1.069 288 E CA -0.193 56.212 56.400 0.009 0.000 0.871 288 E CB 0.730 30.435 29.700 0.008 0.000 0.991 288 E HN 0.077 nan 8.360 nan 0.000 0.481 289 S N 0.252 115.974 115.700 0.037 0.000 2.638 289 S HA 0.492 4.966 4.470 0.007 0.000 0.298 289 S C -0.282 174.347 174.600 0.047 0.000 1.111 289 S CA -0.839 57.395 58.200 0.057 0.000 1.027 289 S CB 1.738 65.001 63.200 0.104 0.000 1.064 289 S HN 0.097 nan 8.310 nan 0.000 0.525 290 V N -0.291 119.650 119.914 0.044 0.000 3.141 290 V HA 0.773 4.896 4.120 0.007 0.000 0.312 290 V C -0.694 175.413 176.094 0.022 0.000 1.157 290 V CA -0.915 61.398 62.300 0.023 0.000 1.041 290 V CB 1.466 33.291 31.823 0.003 0.000 1.071 290 V HN 0.509 nan 8.190 nan 0.000 0.441 291 V N 1.621 121.526 119.914 -0.015 0.000 2.439 291 V HA 0.322 4.446 4.120 0.007 0.000 0.282 291 V C 0.681 176.739 176.094 -0.061 0.000 1.039 291 V CA -0.397 61.871 62.300 -0.053 0.000 0.913 291 V CB 1.278 33.020 31.823 -0.135 0.000 0.983 291 V HN 1.003 nan 8.190 nan 0.000 0.460 292 N N 4.634 123.302 118.700 -0.053 0.000 2.498 292 N HA 0.029 4.773 4.740 0.007 0.000 0.277 292 N C 0.783 176.310 175.510 0.028 0.000 1.208 292 N CA -0.444 52.596 53.050 -0.017 0.000 1.029 292 N CB 0.377 38.848 38.487 -0.026 0.000 1.403 292 N HN 0.571 nan 8.380 nan 0.000 0.500 293 L N 2.253 123.483 121.223 0.013 0.000 2.291 293 L HA -0.059 4.285 4.340 0.007 0.000 0.214 293 L C 2.059 178.996 176.870 0.111 0.000 1.120 293 L CA 1.159 56.033 54.840 0.056 0.000 0.799 293 L CB -0.639 41.418 42.059 -0.004 0.000 0.925 293 L HN 0.604 nan 8.230 nan 0.000 0.446 294 E N 0.064 120.309 120.200 0.075 0.000 2.023 294 E HA -0.291 4.063 4.350 0.007 0.000 0.196 294 E C 1.806 178.474 176.600 0.113 0.000 1.003 294 E CA 1.812 58.257 56.400 0.076 0.000 0.809 294 E CB 0.006 29.734 29.700 0.047 0.000 0.755 294 E HN 0.417 nan 8.360 nan 0.000 0.449 295 N N 0.071 118.854 118.700 0.140 0.000 2.188 295 N HA -0.160 4.584 4.740 0.007 0.000 0.184 295 N C 1.596 177.209 175.510 0.172 0.000 1.018 295 N CA 0.803 53.960 53.050 0.179 0.000 0.858 295 N CB -0.263 38.389 38.487 0.276 0.000 0.989 295 N HN 0.070 nan 8.380 nan 0.000 0.426 296 F N 0.914 120.889 119.950 0.043 0.000 2.269 296 F HA 0.013 4.544 4.527 0.006 0.000 0.301 296 F C 2.425 178.281 175.800 0.094 0.000 1.082 296 F CA 1.025 59.052 58.000 0.045 0.000 1.360 296 F CB -0.038 38.946 39.000 -0.027 0.000 1.041 296 F HN 0.004 nan 8.300 nan 0.000 0.512 297 R N 0.299 120.924 120.500 0.207 0.000 2.062 297 R HA -0.102 4.241 4.340 0.007 0.000 0.226 297 R C 2.410 178.765 176.300 0.090 0.000 1.125 297 R CA 1.305 57.495 56.100 0.150 0.000 0.966 297 R CB -0.269 30.117 30.300 0.144 0.000 0.861 297 R HN 0.170 nan 8.270 nan 0.000 0.433 298 K N -0.140 120.307 120.400 0.079 0.000 2.097 298 K HA -0.161 4.162 4.320 0.007 0.000 0.206 298 K C 2.060 178.679 176.600 0.031 0.000 1.049 298 K CA 1.372 57.693 56.287 0.057 0.000 0.933 298 K CB 0.201 32.743 32.500 0.070 0.000 0.717 298 K HN 0.144 nan 8.250 nan 0.000 0.442 299 Q N -0.778 119.033 119.800 0.018 0.000 2.096 299 Q HA -0.153 4.191 4.340 0.007 0.000 0.197 299 Q C 1.885 177.867 176.000 -0.030 0.000 0.964 299 Q CA 1.234 57.030 55.803 -0.010 0.000 0.838 299 Q CB -0.338 28.387 28.738 -0.021 0.000 0.906 299 Q HN 0.438 nan 8.270 nan 0.000 0.444 300 Y N 1.079 121.256 120.300 -0.205 0.000 2.421 300 Y HA -0.125 4.428 4.550 0.005 0.000 0.292 300 Y C 2.053 177.901 175.900 -0.087 0.000 1.136 300 Y CA 0.517 58.498 58.100 -0.197 0.000 1.255 300 Y CB 0.038 38.277 38.460 -0.369 0.000 0.991 300 Y HN -0.177 nan 8.280 nan 0.000 0.552 301 V N 0.670 120.536 119.914 -0.080 0.000 2.407 301 V HA -0.289 3.835 4.120 0.007 0.000 0.248 301 V C 2.101 178.104 176.094 -0.151 0.000 1.055 301 V CA 2.181 64.417 62.300 -0.107 0.000 1.049 301 V CB -0.419 31.398 31.823 -0.009 0.000 0.662 301 V HN 0.347 nan 8.190 nan 0.000 0.455 302 R N -0.296 120.134 120.500 -0.116 0.000 2.339 302 R HA 0.047 4.391 4.340 0.007 0.000 0.199 302 R C 1.262 177.489 176.300 -0.122 0.000 1.018 302 R CA 0.320 56.364 56.100 -0.093 0.000 1.036 302 R CB -0.127 30.142 30.300 -0.052 0.000 0.899 302 R HN 0.433 nan 8.270 nan 0.000 0.473 303 R N 0.836 121.211 120.500 -0.208 0.000 3.351 303 R HA 0.218 4.562 4.340 0.007 0.000 0.296 303 R C -0.169 175.997 176.300 -0.224 0.000 1.427 303 R CA -0.045 55.932 56.100 -0.205 0.000 1.257 303 R CB 0.572 30.731 30.300 -0.235 0.000 1.378 303 R HN 0.034 nan 8.270 nan 0.000 0.610 304 R N -0.101 120.301 120.500 -0.164 0.000 2.563 304 R HA 0.469 4.813 4.340 0.007 0.000 0.262 304 R C -0.776 175.481 176.300 -0.072 0.000 1.128 304 R CA -0.356 55.671 56.100 -0.120 0.000 0.969 304 R CB -0.813 29.399 30.300 -0.147 0.000 1.251 304 R HN 0.627 nan 8.270 nan 0.000 0.442 305 W N -1.354 119.917 121.300 -0.048 0.000 3.078 305 W HA 0.378 5.042 4.660 0.007 0.000 0.408 305 W C 0.373 176.876 176.519 -0.027 0.000 1.029 305 W CA -0.207 57.120 57.345 -0.030 0.000 0.459 305 W CB -1.584 27.861 29.460 -0.025 0.000 2.859 305 W HN 2.487 nan 8.180 nan 0.000 0.416 306 K N 0.974 121.363 120.400 -0.018 0.000 2.249 306 K HA 1.084 5.408 4.320 0.007 0.000 0.280 306 K C 1.701 178.293 176.600 -0.013 0.000 1.033 306 K CA 1.074 57.351 56.287 -0.015 0.000 0.946 306 K CB 0.315 32.808 32.500 -0.012 0.000 1.005 306 K HN 3.016 nan 8.250 nan 0.000 0.469 307 L N 0.127 121.342 121.223 -0.012 0.000 3.713 307 L HA -0.058 4.286 4.340 0.007 0.000 0.499 307 L C 1.113 177.975 176.870 -0.012 0.000 1.281 307 L CA 2.702 57.536 54.840 -0.010 0.000 0.796 307 L CB -3.009 39.046 42.059 -0.007 0.000 1.535 307 L HN 1.534 nan 8.230 nan 0.000 0.851 308 D N -0.760 119.630 120.400 -0.017 0.000 2.087 308 D HA 0.407 5.051 4.640 0.007 0.000 0.210 308 D C 1.850 178.140 176.300 -0.017 0.000 0.973 308 D CA 2.936 56.922 54.000 -0.023 0.000 0.882 308 D CB -0.262 40.517 40.800 -0.036 0.000 1.019 308 D HN 2.280 nan 8.370 nan 0.000 0.450 309 F N 0.332 120.274 119.950 -0.015 0.000 2.730 309 F HA 0.712 5.243 4.527 0.007 0.000 0.295 309 F C 2.569 178.368 175.800 -0.002 0.000 1.143 309 F CA 1.161 59.157 58.000 -0.006 0.000 1.367 309 F CB -1.040 37.957 39.000 -0.005 0.000 0.970 309 F HN 0.573 nan 8.300 nan 0.000 0.514 310 S N 0.830 116.528 115.700 -0.003 0.000 2.343 310 S HA 0.054 4.528 4.470 0.007 0.000 0.219 310 S C 2.288 176.889 174.600 0.001 0.000 1.033 310 S CA 2.484 60.683 58.200 -0.001 0.000 1.014 310 S CB -1.043 62.155 63.200 -0.003 0.000 0.915 310 S HN 1.394 nan 8.310 nan 0.000 0.435 311 I N 1.127 121.698 120.570 0.001 0.000 3.001 311 I HA 0.470 4.644 4.170 0.007 0.000 0.268 311 I C 2.710 178.830 176.117 0.004 0.000 1.267 311 I CA 1.579 62.880 61.300 0.002 0.000 1.472 311 I CB -1.919 36.082 38.000 0.002 0.000 1.089 311 I HN 0.550 nan 8.210 nan 0.000 0.468 312 V N 0.174 120.091 119.914 0.005 0.000 2.490 312 V HA -0.114 4.010 4.120 0.007 0.000 0.250 312 V C 2.840 178.939 176.094 0.008 0.000 1.061 312 V CA 3.153 65.457 62.300 0.007 0.000 1.064 312 V CB -1.256 30.572 31.823 0.008 0.000 0.670 312 V HN 0.731 nan 8.190 nan 0.000 0.461 313 S N 0.171 115.875 115.700 0.007 0.000 2.374 313 S HA 0.162 4.636 4.470 0.007 0.000 0.227 313 S C 1.503 176.107 174.600 0.007 0.000 1.037 313 S CA 2.445 60.650 58.200 0.008 0.000 1.024 313 S CB -0.833 62.371 63.200 0.007 0.000 0.861 313 S HN 1.692 nan 8.310 nan 0.000 0.456 314 L N -0.023 121.204 121.223 0.006 0.000 2.556 314 L HA 0.680 5.024 4.340 0.007 0.000 0.245 314 L C 0.495 177.368 176.870 0.006 0.000 1.174 314 L CA -0.301 54.542 54.840 0.006 0.000 1.117 314 L CB -1.265 40.797 42.059 0.005 0.000 1.409 314 L HN 0.888 nan 8.230 nan 0.000 0.411 315 C N 0.000 119.304 119.300 0.007 0.000 2.653 315 C HA 0.000 4.464 4.460 0.007 0.000 0.325 315 C CA 0.000 59.023 59.018 0.007 0.000 1.963 315 C CB 0.000 27.745 27.740 0.009 0.000 2.134 315 C HN 0.000 nan 8.230 nan 0.000 0.568