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 1vqn_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 Q N 0.953 120.708 119.800 -0.074 0.000 2.353 2 Q HA 0.854 5.194 4.340 -0.000 0.000 0.268 2 Q C -1.376 174.566 176.000 -0.097 0.000 1.045 2 Q CA -0.666 55.089 55.803 -0.081 0.000 0.811 2 Q CB 1.980 30.683 28.738 -0.058 0.000 1.305 2 Q HN 0.684 nan 8.270 nan 0.000 0.447 3 A N 1.650 124.401 122.820 -0.115 0.000 2.330 3 A HA 0.690 5.010 4.320 -0.000 0.000 0.313 3 A C -0.541 177.001 177.584 -0.070 0.000 1.124 3 A CA -0.782 51.187 52.037 -0.113 0.000 0.774 3 A CB 1.008 19.891 19.000 -0.196 0.000 1.198 3 A HN 0.687 nan 8.150 nan 0.000 0.465 4 T N 3.511 118.052 114.554 -0.023 0.000 2.834 4 T HA 0.346 4.696 4.350 -0.000 0.000 0.298 4 T C 0.368 175.049 174.700 -0.032 0.000 0.966 4 T CA 0.573 62.636 62.100 -0.061 0.000 1.141 4 T CB -0.263 68.570 68.868 -0.057 0.000 0.905 4 T HN 0.419 nan 8.240 nan 0.000 0.535 5 I N 3.179 123.667 120.570 -0.136 0.000 2.532 5 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 5 I C -0.517 175.482 176.117 -0.197 0.000 1.014 5 I CA -0.687 60.583 61.300 -0.049 0.000 1.340 5 I CB 0.712 38.684 38.000 -0.047 0.000 1.422 5 I HN 0.547 nan 8.210 nan 0.000 0.528 6 Y N 2.650 122.941 120.300 -0.015 0.000 2.536 6 Y HA 0.340 4.890 4.550 -0.000 0.000 0.347 6 Y C -0.112 175.797 175.900 0.016 0.000 1.000 6 Y CA -1.123 56.975 58.100 -0.003 0.000 1.051 6 Y CB 1.368 39.822 38.460 -0.010 0.000 1.259 6 Y HN 0.530 nan 8.280 nan 0.000 0.468 7 D N 0.690 121.192 120.400 0.170 0.000 2.326 7 D HA 0.187 4.827 4.640 -0.000 0.000 0.248 7 D C 0.614 176.999 176.300 0.141 0.000 1.001 7 D CA -0.564 53.510 54.000 0.123 0.000 0.961 7 D CB 1.327 42.170 40.800 0.072 0.000 1.183 7 D HN 0.610 nan 8.370 nan 0.000 0.502 8 L N -0.177 121.124 121.223 0.129 0.000 2.456 8 L HA -0.176 4.164 4.340 -0.000 0.000 0.225 8 L C 0.978 177.911 176.870 0.106 0.000 1.142 8 L CA 1.152 56.071 54.840 0.133 0.000 0.796 8 L CB -0.476 41.649 42.059 0.111 0.000 0.920 8 L HN 0.378 nan 8.230 nan 0.000 0.446 9 D N -0.340 120.117 120.400 0.095 0.000 2.367 9 D HA 0.092 4.732 4.640 -0.000 0.000 0.207 9 D C 1.614 177.971 176.300 0.095 0.000 1.034 9 D CA 1.021 55.068 54.000 0.079 0.000 0.861 9 D CB 0.814 41.650 40.800 0.060 0.000 0.943 9 D HN 0.366 nan 8.370 nan 0.000 0.515 10 G N 1.397 110.279 108.800 0.136 0.000 2.131 10 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.223 10 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.223 10 G C 0.040 175.101 174.900 0.268 0.000 0.990 10 G CA -0.442 44.770 45.100 0.187 0.000 0.671 10 G HN 0.158 nan 8.290 nan 0.000 0.521 11 N N 1.219 120.026 118.700 0.177 0.000 2.443 11 N HA 0.503 5.243 4.740 -0.000 0.000 0.295 11 N C 0.691 176.166 175.510 -0.058 0.000 1.076 11 N CA 0.407 53.508 53.050 0.084 0.000 0.919 11 N CB 1.333 39.842 38.487 0.037 0.000 1.176 11 N HN 0.493 nan 8.380 nan 0.000 0.487 12 T N -1.555 112.874 114.554 -0.209 0.000 2.934 12 T HA -0.015 4.335 4.350 -0.000 0.000 0.306 12 T C 0.181 174.738 174.700 -0.237 0.000 1.042 12 T CA -0.049 61.789 62.100 -0.435 0.000 1.145 12 T CB 0.665 69.335 68.868 -0.329 0.000 0.982 12 T HN 0.400 nan 8.240 nan 0.000 0.544 13 D N 1.932 122.187 120.400 -0.242 0.000 2.945 13 D HA 0.378 5.018 4.640 -0.000 0.000 0.369 13 D C 0.797 177.031 176.300 -0.110 0.000 1.294 13 D CA 0.534 54.460 54.000 -0.123 0.000 0.778 13 D CB -0.065 40.694 40.800 -0.068 0.000 1.188 13 D HN 1.183 nan 8.370 nan 0.000 0.479 14 G N 1.450 110.174 108.800 -0.127 0.000 2.451 14 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.208 14 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.208 14 G C -0.958 173.875 174.900 -0.113 0.000 1.248 14 G CA -0.072 44.970 45.100 -0.097 0.000 0.989 14 G HN 0.454 nan 8.290 nan 0.000 0.559 15 E N -2.393 117.757 120.200 -0.083 0.000 2.393 15 E HA 0.538 4.888 4.350 -0.000 0.000 0.282 15 E C -0.825 175.735 176.600 -0.066 0.000 1.096 15 E CA -0.789 55.562 56.400 -0.081 0.000 0.866 15 E CB 1.377 31.027 29.700 -0.083 0.000 1.232 15 E HN 1.680 nan 8.360 nan 0.000 0.431 16 V N -1.357 118.513 119.914 -0.073 0.000 3.126 16 V HA 0.518 4.638 4.120 -0.000 0.000 0.314 16 V C -0.580 175.459 176.094 -0.092 0.000 1.138 16 V CA -1.238 61.019 62.300 -0.072 0.000 1.034 16 V CB 1.757 33.538 31.823 -0.069 0.000 1.075 16 V HN 0.727 nan 8.190 nan 0.000 0.442 17 D N 1.981 122.332 120.400 -0.082 0.000 2.383 17 D HA 0.286 4.926 4.640 -0.000 0.000 0.252 17 D C -0.277 175.941 176.300 -0.137 0.000 1.166 17 D CA 0.039 53.985 54.000 -0.089 0.000 0.879 17 D CB 1.874 42.639 40.800 -0.059 0.000 1.164 17 D HN 0.500 nan 8.370 nan 0.000 0.462 18 L N 5.827 126.941 121.223 -0.181 0.000 2.418 18 L HA 0.202 4.542 4.340 -0.000 0.000 0.274 18 L C -2.124 174.639 176.870 -0.178 0.000 1.135 18 L CA -1.053 53.598 54.840 -0.315 0.000 0.870 18 L CB 0.288 42.131 42.059 -0.359 0.000 1.154 18 L HN 0.153 nan 8.230 nan 0.000 0.462 19 P HA -0.015 nan 4.420 nan 0.000 0.269 19 P C -0.212 177.170 177.300 0.137 0.000 1.211 19 P CA -0.053 63.078 63.100 0.050 0.000 0.781 19 P CB 0.597 32.372 31.700 0.126 0.000 0.877 20 D N 0.651 121.104 120.400 0.088 0.000 2.182 20 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 20 D C 1.808 178.159 176.300 0.085 0.000 0.986 20 D CA 1.334 55.377 54.000 0.073 0.000 0.847 20 D CB -0.448 40.374 40.800 0.037 0.000 0.942 20 D HN 0.247 nan 8.370 nan 0.000 0.467 21 V N -0.781 119.182 119.914 0.081 0.000 2.380 21 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 21 V C 2.084 178.145 176.094 -0.055 0.000 1.063 21 V CA 1.334 63.624 62.300 -0.016 0.000 1.055 21 V CB -1.429 30.336 31.823 -0.097 0.000 0.657 21 V HN -0.053 nan 8.190 nan 0.000 0.455 22 F N 1.307 121.223 119.950 -0.057 0.000 2.664 22 F HA 0.043 4.570 4.527 -0.000 0.000 0.297 22 F C 2.193 177.968 175.800 -0.041 0.000 1.164 22 F CA 1.473 59.435 58.000 -0.062 0.000 1.472 22 F CB -0.583 38.357 39.000 -0.101 0.000 1.108 22 F HN 0.309 nan 8.300 nan 0.000 0.596 23 E N -1.391 118.868 120.200 0.099 0.000 2.498 23 E HA 0.062 4.412 4.350 -0.000 0.000 0.203 23 E C 0.475 177.087 176.600 0.020 0.000 1.013 23 E CA -0.052 56.382 56.400 0.056 0.000 0.927 23 E CB 0.302 30.031 29.700 0.048 0.000 1.012 23 E HN 0.049 nan 8.360 nan 0.000 0.482 24 T N 4.351 118.903 114.554 -0.004 0.000 2.908 24 T HA 0.038 4.388 4.350 -0.000 0.000 0.301 24 T C -2.224 172.469 174.700 -0.013 0.000 1.019 24 T CA -0.860 61.228 62.100 -0.019 0.000 1.152 24 T CB 0.413 69.253 68.868 -0.047 0.000 0.966 24 T HN 0.042 nan 8.240 nan 0.000 0.540 25 P HA 0.099 nan 4.420 nan 0.000 0.267 25 P C -0.269 177.027 177.300 -0.007 0.000 1.205 25 P CA -0.316 62.783 63.100 -0.002 0.000 0.765 25 P CB 0.365 32.065 31.700 -0.000 0.000 0.828 26 V N 5.216 125.129 119.914 -0.002 0.000 2.493 26 V HA -0.025 4.095 4.120 -0.000 0.000 0.292 26 V C 1.241 177.335 176.094 -0.002 0.000 1.016 26 V CA 0.720 63.018 62.300 -0.003 0.000 1.097 26 V CB -0.623 31.204 31.823 0.006 0.000 0.947 26 V HN 0.521 nan 8.190 nan 0.000 0.479 27 R N 3.621 124.118 120.500 -0.005 0.000 2.443 27 R HA 0.271 4.611 4.340 -0.000 0.000 0.287 27 R C 1.246 177.545 176.300 -0.002 0.000 1.425 27 R CA 0.393 56.491 56.100 -0.003 0.000 1.300 27 R CB 0.762 31.058 30.300 -0.006 0.000 1.129 27 R HN 0.813 nan 8.270 nan 0.000 0.577 28 S N 1.209 116.910 115.700 0.002 0.000 2.442 28 S HA -0.178 4.292 4.470 -0.000 0.000 0.236 28 S C 1.253 175.855 174.600 0.003 0.000 1.007 28 S CA 1.259 59.462 58.200 0.004 0.000 0.965 28 S CB -0.161 63.044 63.200 0.008 0.000 0.773 28 S HN 0.706 nan 8.310 nan 0.000 0.504 29 D N 2.016 122.417 120.400 0.002 0.000 2.123 29 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 29 D C 2.063 178.363 176.300 -0.000 0.000 0.976 29 D CA 0.685 54.685 54.000 0.001 0.000 0.831 29 D CB -0.596 40.205 40.800 0.001 0.000 0.974 29 D HN 0.465 nan 8.370 nan 0.000 0.469 30 L N 0.201 121.423 121.223 -0.002 0.000 2.109 30 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 30 L C 2.814 179.682 176.870 -0.004 0.000 1.086 30 L CA 0.552 55.390 54.840 -0.003 0.000 0.760 30 L CB -0.243 41.812 42.059 -0.006 0.000 0.910 30 L HN -0.045 nan 8.230 nan 0.000 0.437 31 I N -0.178 120.390 120.570 -0.004 0.000 2.179 31 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 31 I C 2.658 178.776 176.117 0.000 0.000 1.088 31 I CA 1.433 62.731 61.300 -0.003 0.000 1.357 31 I CB -0.903 37.096 38.000 -0.002 0.000 1.051 31 I HN 0.256 nan 8.210 nan 0.000 0.409 32 G N 0.913 109.714 108.800 0.002 0.000 2.446 32 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 32 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 32 G C 1.703 176.605 174.900 0.003 0.000 1.168 32 G CA 1.022 46.124 45.100 0.003 0.000 0.771 32 G HN 0.318 nan 8.290 nan 0.000 0.551 33 K N 0.539 120.940 120.400 0.002 0.000 2.103 33 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 33 K C 2.759 179.360 176.600 0.002 0.000 1.048 33 K CA 1.336 57.624 56.287 0.001 0.000 0.930 33 K CB -0.295 32.205 32.500 0.000 0.000 0.716 33 K HN 0.239 nan 8.250 nan 0.000 0.444 34 A N 0.380 123.201 122.820 0.000 0.000 1.898 34 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 34 A C 2.200 179.785 177.584 0.002 0.000 1.181 34 A CA 1.450 53.487 52.037 0.000 0.000 0.620 34 A CB -0.499 18.500 19.000 -0.002 0.000 0.819 34 A HN 0.164 nan 8.150 nan 0.000 0.442 35 V N -0.077 119.839 119.914 0.003 0.000 2.427 35 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 35 V C 2.603 178.700 176.094 0.006 0.000 1.051 35 V CA 2.167 64.470 62.300 0.005 0.000 1.048 35 V CB -0.809 31.018 31.823 0.006 0.000 0.666 35 V HN 0.629 nan 8.190 nan 0.000 0.456 36 R N 0.205 120.709 120.500 0.006 0.000 2.083 36 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 36 R C 2.308 178.613 176.300 0.008 0.000 1.137 36 R CA 1.785 57.889 56.100 0.007 0.000 0.951 36 R CB -0.449 29.855 30.300 0.006 0.000 0.851 36 R HN 0.500 nan 8.270 nan 0.000 0.434 37 A N 0.391 123.215 122.820 0.006 0.000 1.898 37 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 37 A C 2.308 179.897 177.584 0.008 0.000 1.181 37 A CA 1.596 53.637 52.037 0.007 0.000 0.620 37 A CB -0.711 18.292 19.000 0.005 0.000 0.819 37 A HN 0.527 nan 8.150 nan 0.000 0.442 38 A N -0.845 121.979 122.820 0.007 0.000 1.930 38 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 38 A C 2.119 179.709 177.584 0.010 0.000 1.175 38 A CA 1.576 53.618 52.037 0.008 0.000 0.627 38 A CB -0.500 18.505 19.000 0.007 0.000 0.815 38 A HN 0.642 nan 8.150 nan 0.000 0.443 39 Q N -0.837 118.969 119.800 0.010 0.000 2.119 39 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 39 Q C 2.369 178.378 176.000 0.015 0.000 0.972 39 Q CA 1.217 57.027 55.803 0.012 0.000 0.847 39 Q CB -0.294 28.451 28.738 0.010 0.000 0.903 39 Q HN 0.687 nan 8.270 nan 0.000 0.433 40 A N 1.215 124.044 122.820 0.015 0.000 1.968 40 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 40 A C 1.640 179.237 177.584 0.022 0.000 1.169 40 A CA 1.027 53.076 52.037 0.020 0.000 0.638 40 A CB -0.257 18.754 19.000 0.018 0.000 0.812 40 A HN 0.267 nan 8.150 nan 0.000 0.446 41 N N 0.264 118.974 118.700 0.017 0.000 2.453 41 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 41 N C 1.447 176.968 175.510 0.018 0.000 1.041 41 N CA 1.351 54.411 53.050 0.017 0.000 0.900 41 N CB -0.270 38.225 38.487 0.012 0.000 0.961 41 N HN 0.801 nan 8.380 nan 0.000 0.443 42 R N -0.531 119.980 120.500 0.019 0.000 2.393 42 R HA 0.266 4.606 4.340 -0.000 0.000 0.244 42 R C -0.070 176.244 176.300 0.023 0.000 0.920 42 R CA -0.328 55.783 56.100 0.019 0.000 1.076 42 R CB 0.202 30.511 30.300 0.015 0.000 1.119 42 R HN -0.249 nan 8.270 nan 0.000 0.524 43 K N 2.340 122.758 120.400 0.030 0.000 2.298 43 K HA 0.108 4.428 4.320 -0.000 0.000 0.280 43 K C -0.408 176.227 176.600 0.059 0.000 1.032 43 K CA 0.069 56.381 56.287 0.042 0.000 0.958 43 K CB 1.038 33.570 32.500 0.054 0.000 0.978 43 K HN 0.199 nan 8.250 nan 0.000 0.472 44 Q N 1.679 121.520 119.800 0.069 0.000 2.235 44 Q HA 0.175 4.515 4.340 -0.000 0.000 0.250 44 Q C -0.626 175.472 176.000 0.164 0.000 0.909 44 Q CA -0.830 55.026 55.803 0.087 0.000 0.910 44 Q CB 1.085 29.862 28.738 0.065 0.000 1.223 44 Q HN 0.468 nan 8.270 nan 0.000 0.432 45 D N 1.529 122.003 120.400 0.123 0.000 2.423 45 D HA 0.132 4.772 4.640 -0.000 0.000 0.238 45 D C -0.661 175.757 176.300 0.195 0.000 1.142 45 D CA 0.752 54.819 54.000 0.111 0.000 0.884 45 D CB 0.382 41.201 40.800 0.032 0.000 1.199 45 D HN 0.398 nan 8.370 nan 0.000 0.438 46 Y N -1.438 118.864 120.300 0.003 0.000 2.840 46 Y HA 0.715 5.265 4.550 -0.000 0.000 0.324 46 Y C -0.313 175.589 175.900 0.002 0.000 1.378 46 Y CA -1.103 56.999 58.100 0.003 0.000 1.077 46 Y CB 1.240 39.703 38.460 0.004 0.000 1.361 46 Y HN 0.550 nan 8.280 nan 0.000 0.459 47 G N 0.423 109.253 108.800 0.050 0.000 2.343 47 G HA2 0.445 4.405 3.960 -0.000 0.000 0.298 47 G HA3 0.445 4.405 3.960 -0.000 0.000 0.298 47 G C -1.335 173.590 174.900 0.042 0.000 1.644 47 G CA -0.596 44.471 45.100 -0.055 0.000 0.958 47 G HN 1.268 nan 8.290 nan 0.000 0.702 48 S N 0.801 116.521 115.700 0.033 0.000 2.593 48 S HA 0.454 4.924 4.470 -0.000 0.000 0.269 48 S C 0.289 174.897 174.600 0.014 0.000 1.334 48 S CA -0.247 57.975 58.200 0.037 0.000 1.015 48 S CB 1.555 64.774 63.200 0.032 0.000 0.912 48 S HN 0.819 nan 8.310 nan 0.000 0.541 49 D N 0.819 121.235 120.400 0.026 0.000 2.531 49 D HA -0.042 4.598 4.640 -0.000 0.000 0.239 49 D C 0.984 177.282 176.300 -0.004 0.000 1.144 49 D CA 0.338 54.355 54.000 0.029 0.000 0.869 49 D CB 0.458 41.292 40.800 0.057 0.000 1.160 49 D HN 0.695 nan 8.370 nan 0.000 0.484 50 E N 2.759 122.929 120.200 -0.051 0.000 2.338 50 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 50 E C 0.696 177.127 176.600 -0.282 0.000 1.007 50 E CA 0.739 57.032 56.400 -0.178 0.000 0.849 50 E CB 0.058 29.604 29.700 -0.257 0.000 0.774 50 E HN 0.655 nan 8.360 nan 0.000 0.506 51 Y N 0.073 120.372 120.300 -0.002 0.000 2.458 51 Y HA 0.279 4.829 4.550 -0.000 0.000 0.256 51 Y C 0.770 176.668 175.900 -0.003 0.000 1.159 51 Y CA -0.668 57.430 58.100 -0.004 0.000 1.261 51 Y CB 0.722 39.180 38.460 -0.003 0.000 1.119 51 Y HN -0.126 nan 8.280 nan 0.000 0.524 52 A N 0.561 123.444 122.820 0.104 0.000 2.545 52 A HA 0.347 4.667 4.320 -0.000 0.000 0.253 52 A C 1.592 179.208 177.584 0.054 0.000 1.074 52 A CA 1.106 53.185 52.037 0.069 0.000 0.760 52 A CB -0.909 18.115 19.000 0.040 0.000 1.005 52 A HN 0.901 nan 8.150 nan 0.000 0.506 53 G N 1.379 110.212 108.800 0.054 0.000 2.205 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 53 G C 0.582 175.511 174.900 0.049 0.000 0.980 53 G CA 0.549 45.672 45.100 0.039 0.000 0.632 53 G HN 0.868 nan 8.290 nan 0.000 0.533 54 L N -0.286 120.989 121.223 0.086 0.000 2.640 54 L HA 0.306 4.646 4.340 -0.000 0.000 0.230 54 L C 1.555 178.476 176.870 0.085 0.000 1.123 54 L CA -0.173 54.731 54.840 0.106 0.000 0.900 54 L CB 0.277 42.452 42.059 0.193 0.000 1.146 54 L HN 0.077 nan 8.230 nan 0.000 0.484 55 R N 0.464 120.998 120.500 0.056 0.000 3.701 55 R HA 0.216 4.556 4.340 -0.000 0.000 0.210 55 R C -0.267 176.034 176.300 0.002 0.000 1.598 55 R CA 0.110 56.215 56.100 0.009 0.000 1.427 55 R CB 0.193 30.492 30.300 -0.001 0.000 1.339 55 R HN -0.107 nan 8.270 nan 0.000 0.720 56 T N -0.051 114.504 114.554 0.001 0.000 3.087 56 T HA 0.218 4.568 4.350 -0.000 0.000 0.351 56 T C -2.333 172.360 174.700 -0.011 0.000 1.520 56 T CA -1.169 60.929 62.100 -0.004 0.000 1.111 56 T CB 1.458 70.328 68.868 0.003 0.000 1.353 56 T HN 0.189 nan 8.240 nan 0.000 0.481 57 P HA 0.322 nan 4.420 nan 0.000 0.255 57 P C 0.510 177.785 177.300 -0.041 0.000 1.248 57 P CA -0.100 62.982 63.100 -0.030 0.000 0.807 57 P CB -0.300 31.380 31.700 -0.033 0.000 1.150 58 A N 1.078 123.878 122.820 -0.033 0.000 2.622 58 A HA -0.098 4.222 4.320 -0.000 0.000 0.236 58 A C 0.302 177.844 177.584 -0.070 0.000 1.003 58 A CA 0.893 52.904 52.037 -0.044 0.000 0.781 58 A CB -0.340 18.650 19.000 -0.016 0.000 0.902 58 A HN 0.329 nan 8.150 nan 0.000 0.496 59 E N 0.758 120.882 120.200 -0.126 0.000 2.393 59 E HA 0.464 4.814 4.350 -0.000 0.000 0.273 59 E C -0.761 175.710 176.600 -0.214 0.000 0.918 59 E CA -0.734 55.568 56.400 -0.163 0.000 0.773 59 E CB 2.055 31.629 29.700 -0.210 0.000 1.275 59 E HN 0.638 nan 8.360 nan 0.000 0.451 60 S N 0.492 116.099 115.700 -0.154 0.000 2.586 60 S HA 0.244 4.714 4.470 -0.000 0.000 0.274 60 S C 0.145 174.633 174.600 -0.187 0.000 1.281 60 S CA -0.349 57.798 58.200 -0.088 0.000 1.035 60 S CB 0.255 63.442 63.200 -0.022 0.000 0.962 60 S HN 0.468 nan 8.310 nan 0.000 0.512 61 F N 3.086 122.999 119.950 -0.060 0.000 2.743 61 F HA 0.298 4.825 4.527 -0.000 0.000 0.297 61 F C 1.845 177.555 175.800 -0.150 0.000 1.131 61 F CA 0.809 58.765 58.000 -0.074 0.000 1.426 61 F CB -0.475 38.502 39.000 -0.039 0.000 1.116 61 F HN 0.976 nan 8.300 nan 0.000 0.583 62 G N 0.034 108.751 108.800 -0.138 0.000 2.593 62 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.237 62 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.237 62 G C -0.078 174.586 174.900 -0.394 0.000 1.312 62 G CA -0.446 44.332 45.100 -0.536 0.000 0.896 62 G HN 0.197 nan 8.290 nan 0.000 0.574 63 S N 0.069 115.634 115.700 -0.225 0.000 2.632 63 S HA 0.609 5.079 4.470 -0.000 0.000 0.267 63 S C 1.381 176.013 174.600 0.053 0.000 1.276 63 S CA 1.336 59.593 58.200 0.096 0.000 0.998 63 S CB 1.145 64.440 63.200 0.158 0.000 0.953 63 S HN 2.562 nan 8.310 nan 0.000 0.547 64 G N 1.294 110.132 108.800 0.064 0.000 2.481 64 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.200 64 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.200 64 G C 0.406 175.312 174.900 0.010 0.000 1.012 64 G CA -0.042 45.077 45.100 0.033 0.000 0.676 64 G HN 0.706 nan 8.290 nan 0.000 0.488 65 R N 0.752 121.251 120.500 -0.001 0.000 2.586 65 R HA 0.534 4.874 4.340 -0.000 0.000 0.336 65 R C 1.317 177.598 176.300 -0.032 0.000 1.060 65 R CA 0.511 56.583 56.100 -0.046 0.000 1.079 65 R CB 0.251 30.471 30.300 -0.134 0.000 1.317 65 R HN 1.474 nan 8.270 nan 0.000 0.568 66 G N 1.165 109.968 108.800 0.005 0.000 2.305 66 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.287 66 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.287 66 G C -0.343 174.565 174.900 0.012 0.000 1.036 66 G CA 0.707 45.812 45.100 0.009 0.000 0.887 66 G HN 0.536 nan 8.290 nan 0.000 0.505 67 Q N -0.986 118.839 119.800 0.042 0.000 2.413 67 Q HA 0.755 5.095 4.340 -0.000 0.000 0.276 67 Q C 0.257 176.329 176.000 0.120 0.000 1.099 67 Q CA -0.109 55.727 55.803 0.054 0.000 0.814 67 Q CB 1.689 30.442 28.738 0.026 0.000 1.379 67 Q HN 1.020 nan 8.270 nan 0.000 0.436 68 A N 1.764 124.635 122.820 0.085 0.000 2.477 68 A HA 0.132 4.452 4.320 -0.000 0.000 0.246 68 A C -0.814 176.892 177.584 0.204 0.000 1.078 68 A CA 0.076 52.158 52.037 0.074 0.000 0.770 68 A CB -0.132 18.886 19.000 0.031 0.000 1.011 68 A HN 0.883 nan 8.150 nan 0.000 0.494 69 H N 1.525 120.624 119.070 0.047 0.000 3.629 69 H HA 0.251 4.807 4.556 -0.000 0.000 0.245 69 H C -0.612 174.747 175.328 0.051 0.000 1.599 69 H CA -0.422 55.661 56.048 0.059 0.000 1.557 69 H CB -0.418 29.369 29.762 0.041 0.000 1.823 69 H HN 0.291 nan 8.280 nan 0.000 0.614 70 V N 4.024 124.045 119.914 0.179 0.000 2.495 70 V HA 0.189 4.309 4.120 -0.000 0.000 0.298 70 V C -2.048 174.106 176.094 0.101 0.000 1.031 70 V CA -2.370 59.998 62.300 0.113 0.000 0.871 70 V CB 1.964 33.841 31.823 0.090 0.000 0.988 70 V HN 0.441 nan 8.190 nan 0.000 0.432 71 P HA 0.206 nan 4.420 nan 0.000 0.263 71 P C -0.708 176.617 177.300 0.042 0.000 1.195 71 P CA 0.253 63.366 63.100 0.022 0.000 0.762 71 P CB 0.348 32.051 31.700 0.005 0.000 0.799 72 K N 2.476 122.899 120.400 0.038 0.000 2.385 72 K HA 0.731 5.051 4.320 -0.000 0.000 0.248 72 K C -1.266 175.358 176.600 0.039 0.000 0.955 72 K CA -0.962 55.377 56.287 0.087 0.000 0.816 72 K CB 2.043 34.684 32.500 0.235 0.000 1.250 72 K HN 0.206 nan 8.250 nan 0.000 0.434 73 L N 1.772 123.028 121.223 0.056 0.000 2.464 73 L HA 0.299 4.639 4.340 -0.000 0.000 0.266 73 L C -1.325 175.579 176.870 0.056 0.000 0.965 73 L CA -0.005 54.856 54.840 0.035 0.000 0.833 73 L CB 1.783 43.847 42.059 0.010 0.000 1.296 73 L HN 0.653 nan 8.230 nan 0.000 0.405 74 D N 4.163 124.600 120.400 0.062 0.000 2.708 74 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 74 D C 1.120 177.461 176.300 0.068 0.000 1.146 74 D CA 1.707 55.742 54.000 0.059 0.000 0.662 74 D CB -1.123 39.698 40.800 0.036 0.000 1.059 74 D HN 1.222 nan 8.370 nan 0.000 0.428 75 G N -0.736 108.128 108.800 0.108 0.000 2.166 75 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.260 75 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.260 75 G C 0.389 175.333 174.900 0.073 0.000 0.986 75 G CA 0.727 45.882 45.100 0.093 0.000 0.683 75 G HN 0.560 nan 8.290 nan 0.000 0.527 76 R N 0.236 120.780 120.500 0.073 0.000 2.445 76 R HA 0.715 5.055 4.340 -0.000 0.000 0.308 76 R C 0.556 176.892 176.300 0.060 0.000 0.961 76 R CA 0.310 56.443 56.100 0.054 0.000 0.862 76 R CB 1.279 31.602 30.300 0.038 0.000 1.144 76 R HN 0.582 nan 8.270 nan 0.000 0.447 77 A N 3.350 126.202 122.820 0.054 0.000 2.425 77 A HA 0.529 4.849 4.320 -0.000 0.000 0.249 77 A C -0.211 177.395 177.584 0.036 0.000 1.084 77 A CA 0.169 52.237 52.037 0.052 0.000 0.781 77 A CB 0.408 19.436 19.000 0.046 0.000 1.019 77 A HN 0.777 nan 8.150 nan 0.000 0.490 78 R N -0.511 120.008 120.500 0.031 0.000 2.747 78 R HA 0.577 4.917 4.340 -0.000 0.000 0.272 78 R C 0.732 177.042 176.300 0.017 0.000 1.032 78 R CA -0.273 55.840 56.100 0.022 0.000 0.896 78 R CB 1.129 31.441 30.300 0.019 0.000 1.253 78 R HN 0.980 nan 8.270 nan 0.000 0.461 79 R N -0.594 119.915 120.500 0.015 0.000 1.247 79 R HA -0.220 4.120 4.340 -0.000 0.000 0.031 79 R C -0.029 176.273 176.300 0.004 0.000 0.958 79 R CA 1.927 58.034 56.100 0.012 0.000 1.979 79 R CB -1.870 28.436 30.300 0.011 0.000 0.185 79 R HN 0.422 nan 8.270 nan 0.000 0.728 80 V N -0.203 119.713 119.914 0.004 0.000 2.901 80 V HA 0.095 4.215 4.120 -0.000 0.000 0.307 80 V C -1.502 174.587 176.094 -0.009 0.000 1.084 80 V CA -0.102 62.196 62.300 -0.004 0.000 1.184 80 V CB 0.617 32.443 31.823 0.005 0.000 0.941 80 V HN 0.317 nan 8.190 nan 0.000 0.493 81 P HA -0.183 nan 4.420 nan 0.000 0.217 81 P C 1.594 178.886 177.300 -0.013 0.000 1.148 81 P CA 1.720 64.803 63.100 -0.028 0.000 0.828 81 P CB -0.043 31.624 31.700 -0.054 0.000 0.783 82 Q N -0.711 119.085 119.800 -0.006 0.000 2.444 82 Q HA 0.095 4.435 4.340 -0.000 0.000 0.206 82 Q C 0.448 176.452 176.000 0.007 0.000 0.948 82 Q CA 0.380 56.183 55.803 0.001 0.000 0.946 82 Q CB -0.375 28.365 28.738 0.004 0.000 1.027 82 Q HN 0.049 nan 8.270 nan 0.000 0.513 83 A N 1.206 124.030 122.820 0.008 0.000 2.309 83 A HA 0.497 4.817 4.320 -0.000 0.000 0.298 83 A C -0.125 177.466 177.584 0.011 0.000 1.165 83 A CA -0.616 51.429 52.037 0.013 0.000 0.821 83 A CB 1.075 20.086 19.000 0.017 0.000 1.102 83 A HN 0.122 nan 8.150 nan 0.000 0.500 84 V N 4.095 124.016 119.914 0.013 0.000 2.673 84 V HA 0.128 4.248 4.120 -0.000 0.000 0.303 84 V C 0.625 176.727 176.094 0.013 0.000 1.046 84 V CA 0.457 62.764 62.300 0.012 0.000 1.126 84 V CB 0.508 32.338 31.823 0.012 0.000 0.934 84 V HN 1.051 nan 8.190 nan 0.000 0.487 85 K N 1.038 121.445 120.400 0.013 0.000 3.553 85 K HA -0.145 4.175 4.320 -0.000 0.000 0.303 85 K C 0.590 177.199 176.600 0.014 0.000 1.327 85 K CA 1.150 57.445 56.287 0.014 0.000 0.983 85 K CB -2.014 30.495 32.500 0.016 0.000 1.275 85 K HN 1.015 nan 8.250 nan 0.000 0.453 86 G N 1.290 110.096 108.800 0.011 0.000 2.616 86 G HA2 0.384 4.344 3.960 -0.000 0.000 0.268 86 G HA3 0.384 4.344 3.960 -0.000 0.000 0.268 86 G C 0.344 175.246 174.900 0.004 0.000 1.213 86 G CA -0.190 44.914 45.100 0.008 0.000 0.926 86 G HN 0.341 nan 8.290 nan 0.000 0.523 87 R N -1.241 119.257 120.500 -0.003 0.000 2.801 87 R HA 0.382 4.721 4.340 -0.000 0.000 0.273 87 R C -0.021 176.264 176.300 -0.024 0.000 1.080 87 R CA -0.263 55.830 56.100 -0.011 0.000 1.197 87 R CB 0.259 30.546 30.300 -0.022 0.000 1.109 87 R HN 0.286 nan 8.270 nan 0.000 0.535 88 S N -0.259 115.424 115.700 -0.028 0.000 2.489 88 S HA 0.326 4.796 4.470 -0.000 0.000 0.277 88 S C 1.058 175.611 174.600 -0.078 0.000 1.230 88 S CA -0.040 58.141 58.200 -0.032 0.000 1.053 88 S CB 1.200 64.394 63.200 -0.011 0.000 0.955 88 S HN 0.683 nan 8.310 nan 0.000 0.488 89 A N 4.544 127.295 122.820 -0.115 0.000 1.845 89 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 89 A C 0.790 178.109 177.584 -0.441 0.000 1.195 89 A CA 1.280 53.148 52.037 -0.282 0.000 0.616 89 A CB -0.349 18.480 19.000 -0.286 0.000 0.832 89 A HN 0.897 nan 8.150 nan 0.000 0.443 90 H N -0.624 118.438 119.070 -0.013 0.000 2.439 90 H HA 0.304 4.860 4.556 -0.000 0.000 0.228 90 H C -2.545 172.771 175.328 -0.020 0.000 1.423 90 H CA -1.702 54.334 56.048 -0.020 0.000 1.386 90 H CB 0.006 29.759 29.762 -0.016 0.000 1.641 90 H HN 0.483 nan 8.280 nan 0.000 0.508 91 P HA 0.267 nan 4.420 nan 0.000 0.277 91 P C -2.698 174.598 177.300 -0.007 0.000 1.271 91 P CA -1.544 61.572 63.100 0.028 0.000 0.795 91 P CB 0.567 32.271 31.700 0.006 0.000 1.101 92 P HA 0.188 nan 4.420 nan 0.000 0.266 92 P C -0.533 176.646 177.300 -0.201 0.000 1.195 92 P CA 0.492 63.488 63.100 -0.174 0.000 0.768 92 P CB 0.281 31.867 31.700 -0.190 0.000 0.838 93 K N 1.413 121.666 120.400 -0.246 0.000 2.397 93 K HA 0.266 4.586 4.320 -0.000 0.000 0.253 93 K C 1.024 177.503 176.600 -0.200 0.000 0.932 93 K CA -0.527 55.656 56.287 -0.175 0.000 0.795 93 K CB 1.437 33.871 32.500 -0.108 0.000 1.159 93 K HN 0.210 nan 8.250 nan 0.000 0.424 94 T N 1.890 116.358 114.554 -0.144 0.000 2.759 94 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 94 T C 0.928 175.580 174.700 -0.079 0.000 1.042 94 T CA 1.747 63.784 62.100 -0.105 0.000 1.140 94 T CB -0.002 68.834 68.868 -0.054 0.000 0.864 94 T HN 0.548 nan 8.240 nan 0.000 0.455 95 E N 1.156 121.315 120.200 -0.069 0.000 2.333 95 E HA 0.015 4.364 4.350 -0.000 0.000 0.198 95 E C 0.986 177.555 176.600 -0.052 0.000 1.007 95 E CA 0.478 56.847 56.400 -0.051 0.000 0.845 95 E CB -0.107 29.566 29.700 -0.045 0.000 0.766 95 E HN 0.426 nan 8.360 nan 0.000 0.507 96 K N 1.838 122.195 120.400 -0.073 0.000 2.436 96 K HA -0.057 4.263 4.320 -0.000 0.000 0.275 96 K C -0.436 176.137 176.600 -0.046 0.000 0.999 96 K CA -0.135 56.113 56.287 -0.065 0.000 0.980 96 K CB 0.465 32.909 32.500 -0.093 0.000 0.919 96 K HN -0.140 nan 8.250 nan 0.000 0.484 97 D N 3.775 124.156 120.400 -0.031 0.000 2.339 97 D HA 0.091 4.731 4.640 -0.000 0.000 0.241 97 D C 0.000 176.294 176.300 -0.010 0.000 1.183 97 D CA -0.033 53.957 54.000 -0.017 0.000 0.859 97 D CB 0.623 41.415 40.800 -0.013 0.000 1.067 97 D HN 0.487 nan 8.370 nan 0.000 0.484 98 R N 1.541 122.041 120.500 -0.000 0.000 2.427 98 R HA 0.124 4.464 4.340 -0.000 0.000 0.262 98 R C 0.671 176.982 176.300 0.018 0.000 0.943 98 R CA -0.289 55.820 56.100 0.015 0.000 1.081 98 R CB 0.362 30.683 30.300 0.036 0.000 1.166 98 R HN 0.361 nan 8.270 nan 0.000 0.534 99 S N 0.041 115.748 115.700 0.011 0.000 2.654 99 S HA 0.512 4.982 4.470 -0.000 0.000 0.283 99 S C -0.112 174.492 174.600 0.007 0.000 1.180 99 S CA -0.777 57.430 58.200 0.011 0.000 1.021 99 S CB 1.309 64.515 63.200 0.009 0.000 1.018 99 S HN 0.067 nan 8.310 nan 0.000 0.532 100 L N 1.760 122.988 121.223 0.008 0.000 2.341 100 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 100 L C -0.648 176.224 176.870 0.004 0.000 1.005 100 L CA -0.872 53.971 54.840 0.005 0.000 0.818 100 L CB 1.810 43.873 42.059 0.006 0.000 1.259 100 L HN 0.666 nan 8.230 nan 0.000 0.418 101 D N 2.068 122.470 120.400 0.002 0.000 2.348 101 D HA 0.673 5.313 4.640 -0.000 0.000 0.249 101 D C -1.005 175.296 176.300 0.001 0.000 1.110 101 D CA 0.055 54.056 54.000 0.002 0.000 0.967 101 D CB 1.569 42.370 40.800 0.001 0.000 1.139 101 D HN 0.105 nan 8.370 nan 0.000 0.466 102 L N 1.775 122.998 121.223 0.001 0.000 2.710 102 L HA 0.285 4.625 4.340 -0.000 0.000 0.262 102 L C -1.598 175.272 176.870 0.000 0.000 0.940 102 L CA -0.641 54.199 54.840 0.000 0.000 0.944 102 L CB 1.377 43.436 42.059 0.001 0.000 1.348 102 L HN 0.229 nan 8.230 nan 0.000 0.425 103 N N 2.997 121.697 118.700 -0.001 0.000 2.407 103 N HA 0.036 4.776 4.740 -0.000 0.000 0.250 103 N C 0.582 176.092 175.510 -0.001 0.000 1.236 103 N CA 0.037 53.086 53.050 -0.001 0.000 0.879 103 N CB 0.645 39.132 38.487 -0.001 0.000 1.088 103 N HN 0.567 nan 8.380 nan 0.000 0.450 104 D N 1.858 122.258 120.400 -0.001 0.000 2.123 104 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 104 D C 1.267 177.566 176.300 -0.002 0.000 0.992 104 D CA 1.371 55.370 54.000 -0.001 0.000 0.833 104 D CB 0.177 40.977 40.800 0.000 0.000 0.954 104 D HN 0.508 nan 8.370 nan 0.000 0.455 105 K N 0.668 121.067 120.400 -0.002 0.000 2.032 105 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 105 K C 2.142 178.739 176.600 -0.005 0.000 1.048 105 K CA 0.967 57.252 56.287 -0.004 0.000 0.927 105 K CB -0.092 32.406 32.500 -0.003 0.000 0.712 105 K HN 0.121 nan 8.250 nan 0.000 0.441 106 E N 0.554 120.752 120.200 -0.004 0.000 2.153 106 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 106 E C 2.161 178.757 176.600 -0.006 0.000 0.988 106 E CA 0.909 57.306 56.400 -0.005 0.000 0.811 106 E CB 0.147 29.845 29.700 -0.003 0.000 0.746 106 E HN 0.155 nan 8.360 nan 0.000 0.466 107 R N 0.221 120.718 120.500 -0.005 0.000 2.062 107 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 107 R C 2.275 178.570 176.300 -0.009 0.000 1.128 107 R CA 1.571 57.667 56.100 -0.005 0.000 0.960 107 R CB 0.018 30.316 30.300 -0.003 0.000 0.855 107 R HN 0.207 nan 8.270 nan 0.000 0.432 108 Q N 0.300 120.095 119.800 -0.009 0.000 2.124 108 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 108 Q C 2.086 178.075 176.000 -0.018 0.000 0.977 108 Q CA 1.251 57.047 55.803 -0.012 0.000 0.850 108 Q CB -0.161 28.572 28.738 -0.009 0.000 0.901 108 Q HN 0.222 nan 8.270 nan 0.000 0.429 109 L N 0.628 121.841 121.223 -0.016 0.000 2.127 109 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 109 L C 2.030 178.886 176.870 -0.024 0.000 1.089 109 L CA 1.969 56.798 54.840 -0.019 0.000 0.757 109 L CB -0.662 41.389 42.059 -0.014 0.000 0.899 109 L HN 0.124 nan 8.230 nan 0.000 0.434 110 A N -1.565 121.244 122.820 -0.020 0.000 1.970 110 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 110 A C 2.209 179.776 177.584 -0.029 0.000 1.170 110 A CA 1.401 53.426 52.037 -0.020 0.000 0.645 110 A CB -0.796 18.196 19.000 -0.013 0.000 0.816 110 A HN 0.267 nan 8.150 nan 0.000 0.447 111 V N 0.206 120.102 119.914 -0.030 0.000 2.295 111 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 111 V C 2.624 178.679 176.094 -0.066 0.000 1.049 111 V CA 2.313 64.590 62.300 -0.037 0.000 1.024 111 V CB -0.852 30.954 31.823 -0.028 0.000 0.648 111 V HN 0.532 nan 8.190 nan 0.000 0.447 112 R N 0.042 120.500 120.500 -0.071 0.000 2.083 112 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 112 R C 2.671 178.899 176.300 -0.121 0.000 1.137 112 R CA 1.769 57.805 56.100 -0.107 0.000 0.951 112 R CB -0.704 29.550 30.300 -0.077 0.000 0.851 112 R HN 0.467 nan 8.270 nan 0.000 0.434 113 S N 0.078 115.733 115.700 -0.076 0.000 2.399 113 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 113 S C 1.966 176.527 174.600 -0.065 0.000 1.022 113 S CA 1.147 59.311 58.200 -0.061 0.000 0.983 113 S CB -0.101 63.078 63.200 -0.035 0.000 0.803 113 S HN 0.457 nan 8.310 nan 0.000 0.480 114 A N 0.856 123.638 122.820 -0.063 0.000 1.968 114 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 114 A C 2.029 179.566 177.584 -0.079 0.000 1.169 114 A CA 0.978 52.985 52.037 -0.050 0.000 0.638 114 A CB -0.598 18.382 19.000 -0.034 0.000 0.812 114 A HN 0.502 nan 8.150 nan 0.000 0.446 115 L N -0.166 120.965 121.223 -0.154 0.000 2.005 115 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 115 L C 2.864 179.513 176.870 -0.369 0.000 1.072 115 L CA 2.026 56.686 54.840 -0.299 0.000 0.744 115 L CB -1.153 40.615 42.059 -0.485 0.000 0.895 115 L HN 0.374 nan 8.230 nan 0.000 0.433 116 A N -0.975 121.660 122.820 -0.308 0.000 2.024 116 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 116 A C 2.320 179.896 177.584 -0.014 0.000 1.164 116 A CA 1.674 53.624 52.037 -0.144 0.000 0.643 116 A CB -0.835 18.113 19.000 -0.087 0.000 0.806 116 A HN 0.469 nan 8.150 nan 0.000 0.451 117 A N -1.610 121.197 122.820 -0.021 0.000 2.119 117 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 117 A C 2.068 179.676 177.584 0.041 0.000 1.152 117 A CA 1.685 53.732 52.037 0.017 0.000 0.708 117 A CB -0.758 18.249 19.000 0.011 0.000 0.805 117 A HN 0.369 nan 8.150 nan 0.000 0.460 118 T N -0.092 114.497 114.554 0.059 0.000 3.035 118 T HA 0.146 4.496 4.350 -0.000 0.000 0.268 118 T C 1.507 176.285 174.700 0.129 0.000 1.109 118 T CA 1.081 63.241 62.100 0.100 0.000 1.119 118 T CB -0.119 68.874 68.868 0.209 0.000 0.900 118 T HN 0.492 nan 8.240 nan 0.000 0.503 119 A N 0.952 123.878 122.820 0.177 0.000 2.462 119 A HA 0.231 4.551 4.320 -0.000 0.000 0.261 119 A C 0.477 178.104 177.584 0.072 0.000 1.323 119 A CA -0.241 51.877 52.037 0.134 0.000 0.913 119 A CB 0.131 19.269 19.000 0.229 0.000 1.028 119 A HN 0.220 nan 8.150 nan 0.000 0.511 120 D N 0.242 120.680 120.400 0.063 0.000 2.412 120 D HA 0.488 5.128 4.640 -0.000 0.000 0.276 120 D C 1.205 177.554 176.300 0.081 0.000 1.196 120 D CA 0.365 54.402 54.000 0.062 0.000 0.905 120 D CB 0.857 41.692 40.800 0.059 0.000 1.081 120 D HN 0.107 nan 8.370 nan 0.000 0.502 121 A N 3.228 126.107 122.820 0.098 0.000 1.985 121 A HA -0.272 4.048 4.320 -0.000 0.000 0.223 121 A C 1.726 179.439 177.584 0.216 0.000 1.189 121 A CA 1.745 53.901 52.037 0.198 0.000 0.658 121 A CB -0.157 18.973 19.000 0.216 0.000 0.820 121 A HN 0.562 nan 8.150 nan 0.000 0.464 122 D N -0.302 120.173 120.400 0.125 0.000 2.084 122 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 122 D C 2.056 178.417 176.300 0.103 0.000 0.990 122 D CA 1.323 55.379 54.000 0.094 0.000 0.826 122 D CB -0.301 40.535 40.800 0.059 0.000 0.971 122 D HN 0.488 nan 8.370 nan 0.000 0.453 123 L N 0.906 122.186 121.223 0.095 0.000 1.994 123 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 123 L C 2.727 179.678 176.870 0.135 0.000 1.071 123 L CA 0.780 55.675 54.840 0.091 0.000 0.745 123 L CB -0.502 41.600 42.059 0.071 0.000 0.892 123 L HN -0.071 nan 8.230 nan 0.000 0.431 124 V N 0.217 120.226 119.914 0.160 0.000 2.317 124 V HA -0.362 3.758 4.120 -0.000 0.000 0.251 124 V C 2.687 179.011 176.094 0.383 0.000 1.065 124 V CA 2.007 64.439 62.300 0.219 0.000 1.049 124 V CB -0.985 30.891 31.823 0.087 0.000 0.651 124 V HN 0.535 nan 8.190 nan 0.000 0.450 125 A N -0.697 122.328 122.820 0.343 0.000 1.968 125 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 125 A C 2.009 179.666 177.584 0.121 0.000 1.169 125 A CA 1.596 53.757 52.037 0.208 0.000 0.638 125 A CB -0.449 18.570 19.000 0.032 0.000 0.812 125 A HN 0.529 nan 8.150 nan 0.000 0.446 126 D N -0.538 119.926 120.400 0.107 0.000 2.144 126 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 126 D C 2.032 178.370 176.300 0.064 0.000 0.978 126 D CA 1.068 55.106 54.000 0.064 0.000 0.833 126 D CB -0.290 40.543 40.800 0.054 0.000 0.961 126 D HN 0.497 nan 8.370 nan 0.000 0.470 127 R N -0.246 120.318 120.500 0.106 0.000 2.159 127 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 127 R C 1.317 177.611 176.300 -0.009 0.000 1.131 127 R CA 1.764 57.911 56.100 0.079 0.000 0.982 127 R CB 0.098 30.505 30.300 0.178 0.000 0.868 127 R HN 0.305 nan 8.270 nan 0.000 0.453 128 G N -1.618 107.196 108.800 0.022 0.000 2.480 128 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.193 128 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.193 128 G C -0.546 174.337 174.900 -0.029 0.000 1.004 128 G CA -0.018 45.051 45.100 -0.052 0.000 0.696 128 G HN 0.485 nan 8.290 nan 0.000 0.478 129 H N 1.840 120.985 119.070 0.125 0.000 3.038 129 H HA 0.424 4.980 4.556 -0.000 0.000 0.338 129 H C 0.038 175.515 175.328 0.249 0.000 1.041 129 H CA 0.776 56.937 56.048 0.187 0.000 1.394 129 H CB 0.613 30.499 29.762 0.207 0.000 1.357 129 H HN 0.109 nan 8.280 nan 0.000 0.600 130 E N 3.601 123.994 120.200 0.321 0.000 2.133 130 E HA 0.287 4.637 4.350 -0.000 0.000 0.274 130 E C -0.813 175.967 176.600 0.301 0.000 0.930 130 E CA -0.458 56.042 56.400 0.167 0.000 0.770 130 E CB 0.956 30.697 29.700 0.067 0.000 1.104 130 E HN 0.518 nan 8.360 nan 0.000 0.403 131 F N -0.850 119.113 119.950 0.021 0.000 2.719 131 F HA 0.435 4.962 4.527 -0.000 0.000 0.309 131 F C -0.257 175.546 175.800 0.005 0.000 1.138 131 F CA -0.938 57.066 58.000 0.006 0.000 0.943 131 F CB 1.327 40.320 39.000 -0.012 0.000 1.304 131 F HN -0.004 nan 8.300 nan 0.000 0.445 132 D N 1.075 121.540 120.400 0.108 0.000 2.538 132 D HA 0.117 4.757 4.640 -0.000 0.000 0.231 132 D C 0.028 176.384 176.300 0.094 0.000 1.229 132 D CA 0.013 54.025 54.000 0.019 0.000 0.828 132 D CB 0.679 41.492 40.800 0.021 0.000 1.035 132 D HN 0.523 nan 8.370 nan 0.000 0.495 133 R N 0.650 121.301 120.500 0.251 0.000 2.607 133 R HA 0.181 4.521 4.340 -0.000 0.000 0.261 133 R C 0.089 176.523 176.300 0.225 0.000 1.051 133 R CA -0.283 55.945 56.100 0.213 0.000 1.110 133 R CB 1.295 31.701 30.300 0.177 0.000 1.158 133 R HN -0.242 nan 8.270 nan 0.000 0.543 134 D N -0.023 120.462 120.400 0.142 0.000 2.531 134 D HA 0.042 4.682 4.640 -0.000 0.000 0.263 134 D C -0.445 175.915 176.300 0.100 0.000 1.057 134 D CA 0.493 54.565 54.000 0.121 0.000 0.909 134 D CB 0.543 41.388 40.800 0.075 0.000 1.236 134 D HN 0.496 nan 8.370 nan 0.000 0.494 135 E N 0.995 121.235 120.200 0.067 0.000 2.283 135 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 135 E C -0.799 175.790 176.600 -0.018 0.000 1.027 135 E CA -0.256 56.163 56.400 0.031 0.000 0.843 135 E CB 2.825 32.554 29.700 0.048 0.000 1.062 135 E HN -0.229 nan 8.360 nan 0.000 0.401 136 V N 4.259 124.149 119.914 -0.040 0.000 3.000 136 V HA 0.348 4.468 4.120 -0.000 0.000 0.300 136 V C -2.368 173.685 176.094 -0.068 0.000 1.251 136 V CA -1.886 60.357 62.300 -0.095 0.000 0.972 136 V CB 2.511 34.248 31.823 -0.144 0.000 1.065 136 V HN 0.612 nan 8.190 nan 0.000 0.431 137 P HA 0.215 nan 4.420 nan 0.000 0.275 137 P C -0.764 176.487 177.300 -0.082 0.000 1.270 137 P CA -0.036 63.040 63.100 -0.039 0.000 0.791 137 P CB 0.853 32.655 31.700 0.171 0.000 1.089 138 V N 0.856 120.715 119.914 -0.092 0.000 2.383 138 V HA 0.152 4.272 4.120 -0.000 0.000 0.275 138 V C 0.558 176.626 176.094 -0.044 0.000 1.036 138 V CA -0.429 61.786 62.300 -0.142 0.000 0.889 138 V CB 1.201 32.866 31.823 -0.263 0.000 0.985 138 V HN 0.216 nan 8.190 nan 0.000 0.459 139 V N 6.012 125.930 119.914 0.007 0.000 2.532 139 V HA 0.654 4.774 4.120 -0.000 0.000 0.295 139 V C -0.064 176.090 176.094 0.101 0.000 1.041 139 V CA -0.386 61.947 62.300 0.055 0.000 0.926 139 V CB 1.911 33.746 31.823 0.019 0.000 0.992 139 V HN 0.607 nan 8.190 nan 0.000 0.457 140 V N 2.248 122.200 119.914 0.063 0.000 3.049 140 V HA 0.466 4.586 4.120 -0.000 0.000 0.309 140 V C 0.039 176.190 176.094 0.096 0.000 1.148 140 V CA -0.745 61.602 62.300 0.078 0.000 0.990 140 V CB 2.749 34.547 31.823 -0.042 0.000 1.039 140 V HN 1.014 nan 8.190 nan 0.000 0.430 141 S N 0.789 116.559 115.700 0.116 0.000 2.563 141 S HA 0.036 4.506 4.470 -0.000 0.000 0.284 141 S C 0.601 175.289 174.600 0.146 0.000 1.331 141 S CA -0.153 58.112 58.200 0.109 0.000 1.047 141 S CB 0.365 63.622 63.200 0.096 0.000 0.859 141 S HN 0.744 nan 8.310 nan 0.000 0.514 142 D N 1.079 121.552 120.400 0.121 0.000 2.411 142 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 142 D C 0.586 176.968 176.300 0.137 0.000 0.988 142 D CA 0.711 54.792 54.000 0.135 0.000 0.938 142 D CB -0.218 40.639 40.800 0.094 0.000 0.883 142 D HN 0.617 nan 8.370 nan 0.000 0.525 143 D N -0.129 120.350 120.400 0.132 0.000 2.348 143 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 143 D C 1.677 178.053 176.300 0.127 0.000 0.970 143 D CA 0.008 54.069 54.000 0.102 0.000 0.889 143 D CB -0.210 40.641 40.800 0.085 0.000 0.912 143 D HN 0.229 nan 8.370 nan 0.000 0.524 144 F N 2.425 122.402 119.950 0.044 0.000 2.161 144 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 144 F C 2.044 177.859 175.800 0.024 0.000 1.089 144 F CA 1.334 59.361 58.000 0.045 0.000 1.282 144 F CB 0.034 39.079 39.000 0.074 0.000 1.010 144 F HN -0.133 nan 8.300 nan 0.000 0.485 145 E N -0.171 120.037 120.200 0.013 0.000 2.160 145 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 145 E C 1.509 178.023 176.600 -0.143 0.000 0.991 145 E CA 1.428 57.776 56.400 -0.087 0.000 0.810 145 E CB -0.364 29.352 29.700 0.026 0.000 0.742 145 E HN 0.550 nan 8.360 nan 0.000 0.466 146 D N 0.417 120.759 120.400 -0.095 0.000 2.363 146 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 146 D C 0.844 177.069 176.300 -0.124 0.000 0.994 146 D CA 0.234 54.183 54.000 -0.085 0.000 0.890 146 D CB 0.155 40.933 40.800 -0.037 0.000 0.906 146 D HN 0.132 nan 8.370 nan 0.000 0.530 147 L N 0.215 121.313 121.223 -0.209 0.000 2.479 147 L HA 0.001 4.341 4.340 -0.000 0.000 0.270 147 L C 1.518 178.270 176.870 -0.198 0.000 1.236 147 L CA -0.200 54.512 54.840 -0.214 0.000 0.823 147 L CB 1.120 42.977 42.059 -0.336 0.000 1.098 147 L HN -0.199 nan 8.230 nan 0.000 0.500 148 V N -1.357 118.469 119.914 -0.147 0.000 3.177 148 V HA 0.092 4.212 4.120 -0.000 0.000 0.219 148 V C 0.249 176.277 176.094 -0.110 0.000 1.344 148 V CA 0.076 62.303 62.300 -0.122 0.000 1.324 148 V CB 0.430 32.203 31.823 -0.083 0.000 1.165 148 V HN 0.570 nan 8.190 nan 0.000 0.510 149 K N 1.453 121.800 120.400 -0.087 0.000 2.298 149 K HA 0.282 4.602 4.320 -0.000 0.000 0.280 149 K C 1.106 177.660 176.600 -0.076 0.000 1.032 149 K CA 0.162 56.408 56.287 -0.069 0.000 0.958 149 K CB 1.130 33.602 32.500 -0.047 0.000 0.978 149 K HN 0.216 nan 8.250 nan 0.000 0.472 150 T N 2.284 116.797 114.554 -0.067 0.000 2.684 150 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 150 T C 1.648 176.331 174.700 -0.030 0.000 1.036 150 T CA 1.332 63.394 62.100 -0.063 0.000 1.148 150 T CB 0.073 68.913 68.868 -0.046 0.000 0.863 150 T HN 0.471 nan 8.240 nan 0.000 0.436 151 Q N 0.771 120.560 119.800 -0.020 0.000 2.197 151 Q HA -0.171 4.169 4.340 -0.000 0.000 0.207 151 Q C 2.217 178.215 176.000 -0.003 0.000 0.984 151 Q CA 1.246 57.045 55.803 -0.007 0.000 0.869 151 Q CB -0.269 28.462 28.738 -0.012 0.000 0.906 151 Q HN 0.659 nan 8.270 nan 0.000 0.426 152 E N -0.058 120.135 120.200 -0.011 0.000 2.150 152 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 152 E C 2.033 178.656 176.600 0.038 0.000 0.985 152 E CA 0.823 57.224 56.400 0.003 0.000 0.814 152 E CB 0.218 29.908 29.700 -0.017 0.000 0.752 152 E HN 0.106 nan 8.360 nan 0.000 0.466 153 V N 0.514 120.449 119.914 0.035 0.000 2.667 153 V HA -0.180 3.940 4.120 -0.000 0.000 0.252 153 V C 2.187 178.366 176.094 0.141 0.000 1.065 153 V CA 0.924 63.296 62.300 0.121 0.000 1.083 153 V CB -0.080 31.773 31.823 0.049 0.000 0.692 153 V HN 0.136 nan 8.190 nan 0.000 0.468 154 V N -0.354 119.611 119.914 0.086 0.000 2.307 154 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 154 V C 2.570 178.675 176.094 0.017 0.000 1.045 154 V CA 2.287 64.634 62.300 0.078 0.000 1.024 154 V CB -0.671 31.165 31.823 0.022 0.000 0.651 154 V HN 0.540 nan 8.190 nan 0.000 0.449 155 S N 0.090 115.796 115.700 0.010 0.000 2.353 155 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 155 S C 1.921 176.541 174.600 0.035 0.000 1.035 155 S CA 1.934 60.135 58.200 0.001 0.000 1.025 155 S CB -0.489 62.717 63.200 0.011 0.000 0.902 155 S HN 0.443 nan 8.310 nan 0.000 0.440 156 L N 1.991 123.262 121.223 0.079 0.000 2.012 156 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 156 L C 1.946 178.864 176.870 0.080 0.000 1.073 156 L CA 1.699 56.598 54.840 0.099 0.000 0.748 156 L CB -0.788 41.372 42.059 0.168 0.000 0.891 156 L HN 0.312 nan 8.230 nan 0.000 0.431 157 L N -0.875 120.418 121.223 0.117 0.000 2.083 157 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 157 L C 2.503 179.434 176.870 0.102 0.000 1.083 157 L CA 1.423 56.338 54.840 0.124 0.000 0.752 157 L CB -0.640 41.560 42.059 0.234 0.000 0.899 157 L HN 0.375 nan 8.230 nan 0.000 0.433 158 E N 0.312 120.549 120.200 0.061 0.000 2.072 158 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 158 E C 2.309 178.926 176.600 0.028 0.000 0.985 158 E CA 1.038 57.453 56.400 0.026 0.000 0.801 158 E CB -0.148 29.500 29.700 -0.086 0.000 0.750 158 E HN 0.479 nan 8.360 nan 0.000 0.452 159 A N 1.003 123.837 122.820 0.024 0.000 2.070 159 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 159 A C 1.953 179.548 177.584 0.019 0.000 1.159 159 A CA 0.865 52.920 52.037 0.030 0.000 0.656 159 A CB -0.281 18.744 19.000 0.042 0.000 0.800 159 A HN 0.139 nan 8.150 nan 0.000 0.453 160 L N -0.577 120.642 121.223 -0.008 0.000 2.628 160 L HA 0.085 4.425 4.340 -0.000 0.000 0.229 160 L C -0.370 176.478 176.870 -0.036 0.000 1.137 160 L CA -0.092 54.699 54.840 -0.081 0.000 0.909 160 L CB -0.227 41.734 42.059 -0.164 0.000 1.137 160 L HN 0.309 nan 8.230 nan 0.000 0.470 161 D N 0.083 120.499 120.400 0.027 0.000 2.708 161 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 161 D C 0.739 177.096 176.300 0.095 0.000 1.146 161 D CA 0.636 54.675 54.000 0.065 0.000 0.662 161 D CB -0.897 39.938 40.800 0.059 0.000 1.059 161 D HN 0.181 nan 8.370 nan 0.000 0.428 162 V N -0.633 119.336 119.914 0.092 0.000 3.411 162 V HA -0.031 4.089 4.120 -0.000 0.000 0.287 162 V C 1.629 177.793 176.094 0.117 0.000 1.543 162 V CA 0.454 62.804 62.300 0.084 0.000 1.028 162 V CB 0.466 32.266 31.823 -0.038 0.000 0.840 162 V HN 0.345 nan 8.190 nan 0.000 0.435 163 H N 1.194 120.300 119.070 0.059 0.000 2.489 163 H HA 0.010 4.566 4.556 -0.000 0.000 0.293 163 H C 2.025 177.398 175.328 0.074 0.000 1.066 163 H CA 1.776 57.866 56.048 0.069 0.000 1.305 163 H CB 0.226 30.024 29.762 0.060 0.000 1.386 163 H HN 0.441 nan 8.280 nan 0.000 0.551 164 A N 0.096 122.948 122.820 0.054 0.000 2.024 164 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 164 A C 2.099 179.666 177.584 -0.028 0.000 1.164 164 A CA 1.864 53.906 52.037 0.007 0.000 0.643 164 A CB -0.473 18.567 19.000 0.065 0.000 0.806 164 A HN 0.575 nan 8.150 nan 0.000 0.451 165 D N -0.268 120.140 120.400 0.014 0.000 2.183 165 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 165 D C 1.671 177.958 176.300 -0.021 0.000 0.969 165 D CA 0.913 54.943 54.000 0.050 0.000 0.842 165 D CB -0.181 40.694 40.800 0.125 0.000 0.957 165 D HN 0.515 nan 8.370 nan 0.000 0.484 166 I N 0.323 120.819 120.570 -0.123 0.000 2.353 166 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 166 I C 1.523 177.545 176.117 -0.159 0.000 1.119 166 I CA 0.793 62.007 61.300 -0.144 0.000 1.417 166 I CB -0.109 37.747 38.000 -0.241 0.000 1.078 166 I HN -0.090 nan 8.210 nan 0.000 0.421 167 D N 0.527 120.794 120.400 -0.222 0.000 2.219 167 D HA -0.155 4.485 4.640 -0.000 0.000 0.205 167 D C 2.168 178.440 176.300 -0.047 0.000 0.970 167 D CA 0.796 54.730 54.000 -0.111 0.000 0.851 167 D CB -0.184 40.572 40.800 -0.073 0.000 0.943 167 D HN 0.243 nan 8.370 nan 0.000 0.488 168 R N 0.634 121.110 120.500 -0.039 0.000 2.062 168 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 168 R C 1.882 178.173 176.300 -0.015 0.000 1.136 168 R CA 1.368 57.458 56.100 -0.018 0.000 0.948 168 R CB -0.132 30.163 30.300 -0.008 0.000 0.845 168 R HN 0.062 nan 8.270 nan 0.000 0.430 169 A N 0.365 123.177 122.820 -0.014 0.000 2.209 169 A HA -0.099 4.221 4.320 -0.000 0.000 0.212 169 A C 0.862 178.443 177.584 -0.004 0.000 1.158 169 A CA 0.985 53.020 52.037 -0.004 0.000 0.742 169 A CB -0.222 18.784 19.000 0.009 0.000 0.790 169 A HN 0.411 nan 8.150 nan 0.000 0.472 170 D N 0.824 121.218 120.400 -0.011 0.000 2.856 170 D HA 0.151 4.791 4.640 -0.000 0.000 0.242 170 D C -0.435 175.866 176.300 0.001 0.000 1.226 170 D CA 0.182 54.179 54.000 -0.006 0.000 0.855 170 D CB -0.385 40.411 40.800 -0.006 0.000 1.065 170 D HN 0.517 nan 8.370 nan 0.000 0.462 171 E N -0.046 120.157 120.200 0.006 0.000 2.317 171 E HA 0.190 4.540 4.350 -0.000 0.000 0.270 171 E C -0.632 175.986 176.600 0.030 0.000 0.899 171 E CA -0.684 55.726 56.400 0.017 0.000 0.814 171 E CB 1.357 31.066 29.700 0.014 0.000 1.296 171 E HN 0.188 nan 8.360 nan 0.000 0.404 172 T N 0.214 114.797 114.554 0.048 0.000 2.909 172 T HA 0.386 4.736 4.350 -0.000 0.000 0.286 172 T C -0.056 174.724 174.700 0.133 0.000 1.002 172 T CA -0.854 61.303 62.100 0.094 0.000 1.074 172 T CB 1.780 70.708 68.868 0.100 0.000 0.984 172 T HN 0.270 nan 8.240 nan 0.000 0.495 173 K N 2.656 123.135 120.400 0.132 0.000 2.206 173 K HA 0.459 4.779 4.320 -0.000 0.000 0.264 173 K C -0.932 175.708 176.600 0.066 0.000 0.967 173 K CA -0.889 55.447 56.287 0.082 0.000 0.844 173 K CB 1.016 33.541 32.500 0.040 0.000 1.099 173 K HN 0.705 nan 8.250 nan 0.000 0.441 174 I N 5.505 126.066 120.570 -0.016 0.000 2.291 174 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 174 I C 0.044 176.092 176.117 -0.115 0.000 1.050 174 I CA -0.565 60.629 61.300 -0.176 0.000 1.245 174 I CB 0.945 38.814 38.000 -0.218 0.000 1.405 174 I HN 0.503 nan 8.210 nan 0.000 0.478 175 K N 4.500 124.834 120.400 -0.109 0.000 2.440 175 K HA 0.358 4.678 4.320 -0.000 0.000 0.270 175 K C 0.233 176.792 176.600 -0.069 0.000 0.980 175 K CA -0.330 55.916 56.287 -0.069 0.000 0.953 175 K CB 0.489 32.956 32.500 -0.055 0.000 0.925 175 K HN 0.644 nan 8.250 nan 0.000 0.497 176 A N 1.217 124.009 122.820 -0.047 0.000 2.316 176 A HA 0.693 5.013 4.320 -0.000 0.000 0.284 176 A C 0.443 178.003 177.584 -0.039 0.000 1.115 176 A CA 0.364 52.376 52.037 -0.041 0.000 0.812 176 A CB 0.390 19.372 19.000 -0.029 0.000 1.064 176 A HN 0.811 nan 8.150 nan 0.000 0.489 177 G N 0.116 108.893 108.800 -0.038 0.000 2.525 177 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.685 177 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.685 177 G C -0.024 174.853 174.900 -0.039 0.000 1.290 177 G CA -0.026 45.054 45.100 -0.034 0.000 0.915 177 G HN 0.748 nan 8.290 nan 0.000 0.548 178 Q N 0.018 119.797 119.800 -0.034 0.000 2.415 178 Q HA 0.159 4.499 4.340 -0.000 0.000 0.206 178 Q C 2.446 178.423 176.000 -0.039 0.000 0.946 178 Q CA 0.734 56.516 55.803 -0.035 0.000 0.951 178 Q CB 0.124 28.844 28.738 -0.030 0.000 1.026 178 Q HN 0.923 nan 8.270 nan 0.000 0.510 179 G N 0.780 109.555 108.800 -0.042 0.000 2.469 179 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 179 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 179 G C 1.403 176.277 174.900 -0.043 0.000 1.136 179 G CA 1.138 46.213 45.100 -0.041 0.000 0.759 179 G HN 0.402 nan 8.290 nan 0.000 0.562 180 S N 1.020 116.686 115.700 -0.056 0.000 2.387 180 S HA -0.068 4.402 4.470 -0.000 0.000 0.230 180 S C 2.613 177.187 174.600 -0.043 0.000 1.035 180 S CA 1.792 59.952 58.200 -0.066 0.000 1.014 180 S CB -0.451 62.697 63.200 -0.087 0.000 0.836 180 S HN 0.634 nan 8.310 nan 0.000 0.466 181 A N 0.972 123.771 122.820 -0.036 0.000 2.121 181 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 181 A C 1.994 179.565 177.584 -0.021 0.000 1.154 181 A CA 0.787 52.809 52.037 -0.026 0.000 0.679 181 A CB -0.275 18.710 19.000 -0.025 0.000 0.795 181 A HN 0.672 nan 8.150 nan 0.000 0.458 182 R N -1.514 118.972 120.500 -0.025 0.000 2.546 182 R HA 0.323 4.663 4.340 -0.000 0.000 0.320 182 R C 0.872 177.165 176.300 -0.012 0.000 1.021 182 R CA 0.411 56.498 56.100 -0.022 0.000 1.088 182 R CB 0.218 30.498 30.300 -0.033 0.000 1.278 182 R HN 0.556 nan 8.270 nan 0.000 0.557 183 G N 2.090 110.886 108.800 -0.006 0.000 2.132 183 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.234 183 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.234 183 G C 0.239 175.151 174.900 0.021 0.000 0.989 183 G CA -0.343 44.764 45.100 0.012 0.000 0.676 183 G HN 0.343 nan 8.290 nan 0.000 0.522 184 R N -0.080 120.421 120.500 0.001 0.000 2.989 184 R HA 0.349 4.689 4.340 -0.000 0.000 0.340 184 R C 1.460 177.743 176.300 -0.027 0.000 1.205 184 R CA -0.060 56.044 56.100 0.006 0.000 1.235 184 R CB 0.556 30.851 30.300 -0.007 0.000 1.394 184 R HN 0.295 nan 8.270 nan 0.000 0.598 185 K N 0.430 120.799 120.400 -0.052 0.000 2.031 185 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 185 K C -0.181 176.224 176.600 -0.324 0.000 1.049 185 K CA 1.331 57.474 56.287 -0.240 0.000 0.939 185 K CB 0.222 32.497 32.500 -0.376 0.000 0.717 185 K HN 0.116 nan 8.250 nan 0.000 0.438 186 Y N -0.148 120.149 120.300 -0.005 0.000 2.488 186 Y HA 0.372 4.922 4.550 -0.000 0.000 0.325 186 Y C -0.035 175.862 175.900 -0.005 0.000 1.204 186 Y CA -0.987 57.110 58.100 -0.004 0.000 1.229 186 Y CB 1.351 39.810 38.460 -0.003 0.000 1.274 186 Y HN 0.041 nan 8.280 nan 0.000 0.493 187 R N 0.707 121.317 120.500 0.184 0.000 2.692 187 R HA 0.743 5.083 4.340 -0.000 0.000 0.269 187 R C -1.934 174.415 176.300 0.082 0.000 1.030 187 R CA -1.037 55.121 56.100 0.095 0.000 0.882 187 R CB 1.771 32.101 30.300 0.051 0.000 1.250 187 R HN 0.843 nan 8.270 nan 0.000 0.465 188 R N 0.974 121.503 120.500 0.049 0.000 2.680 188 R HA 0.607 4.947 4.340 -0.000 0.000 0.269 188 R C -2.775 173.534 176.300 0.016 0.000 1.026 188 R CA -1.996 54.124 56.100 0.033 0.000 0.889 188 R CB 1.428 31.745 30.300 0.029 0.000 1.241 188 R HN 0.525 nan 8.270 nan 0.000 0.463 189 P HA 0.068 nan 4.420 nan 0.000 0.269 189 P C -0.958 176.339 177.300 -0.006 0.000 1.211 189 P CA -0.128 62.962 63.100 -0.016 0.000 0.781 189 P CB 0.568 32.252 31.700 -0.028 0.000 0.877 190 A N 1.524 124.334 122.820 -0.017 0.000 2.290 190 A HA 0.535 4.855 4.320 -0.000 0.000 0.310 190 A C 0.828 178.446 177.584 0.057 0.000 1.202 190 A CA 0.024 52.076 52.037 0.025 0.000 0.837 190 A CB 0.194 19.216 19.000 0.036 0.000 1.139 190 A HN 0.579 nan 8.150 nan 0.000 0.509 191 S N 3.159 118.919 115.700 0.101 0.000 4.213 191 S HA 0.559 5.029 4.470 -0.000 0.000 0.198 191 S C 0.331 175.007 174.600 0.127 0.000 0.970 191 S CA -0.380 57.913 58.200 0.156 0.000 1.707 191 S CB -0.576 62.682 63.200 0.097 0.000 0.685 191 S HN 0.566 nan 8.310 nan 0.000 0.736 192 I N 2.413 123.000 120.570 0.027 0.000 2.441 192 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 192 I C -0.711 175.285 176.117 -0.201 0.000 1.049 192 I CA -0.549 60.631 61.300 -0.201 0.000 1.381 192 I CB 1.020 38.775 38.000 -0.410 0.000 1.409 192 I HN 0.370 nan 8.210 nan 0.000 0.523 193 L N 7.819 128.844 121.223 -0.330 0.000 2.275 193 L HA 0.476 4.816 4.340 -0.000 0.000 0.288 193 L C -1.196 175.428 176.870 -0.411 0.000 1.046 193 L CA 0.241 54.950 54.840 -0.217 0.000 0.805 193 L CB 0.477 42.416 42.059 -0.201 0.000 1.193 193 L HN 0.218 nan 8.230 nan 0.000 0.426 194 F N 5.176 125.052 119.950 -0.124 0.000 2.388 194 F HA 0.487 5.014 4.527 -0.000 0.000 0.358 194 F C -0.034 175.683 175.800 -0.138 0.000 1.122 194 F CA -0.722 57.204 58.000 -0.124 0.000 1.056 194 F CB 1.549 40.578 39.000 0.048 0.000 1.155 194 F HN 0.107 nan 8.300 nan 0.000 0.461 195 V N 3.430 123.252 119.914 -0.154 0.000 2.328 195 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 195 V C 0.254 176.361 176.094 0.022 0.000 1.021 195 V CA -0.611 61.598 62.300 -0.152 0.000 0.838 195 V CB 0.897 32.441 31.823 -0.465 0.000 0.999 195 V HN 0.904 nan 8.190 nan 0.000 0.447 196 T N 1.159 115.776 114.554 0.105 0.000 2.864 196 T HA 0.438 4.788 4.350 -0.000 0.000 0.276 196 T C 0.884 175.654 174.700 0.116 0.000 1.006 196 T CA 0.136 62.329 62.100 0.155 0.000 0.970 196 T CB 1.848 70.820 68.868 0.174 0.000 1.420 196 T HN 0.397 nan 8.240 nan 0.000 0.601 197 S N -1.498 114.267 115.700 0.108 0.000 2.670 197 S HA 0.144 4.614 4.470 -0.000 0.000 0.241 197 S C 0.961 175.598 174.600 0.063 0.000 1.077 197 S CA 0.035 58.287 58.200 0.087 0.000 0.899 197 S CB -0.173 63.081 63.200 0.090 0.000 0.835 197 S HN 0.658 nan 8.310 nan 0.000 0.481 198 D N 1.232 121.665 120.400 0.055 0.000 2.290 198 D HA 0.208 4.848 4.640 -0.000 0.000 0.224 198 D C 0.095 176.412 176.300 0.027 0.000 0.967 198 D CA 0.810 54.832 54.000 0.037 0.000 0.893 198 D CB 0.299 41.117 40.800 0.029 0.000 1.037 198 D HN 0.541 nan 8.370 nan 0.000 0.477 199 E N 0.236 120.451 120.200 0.025 0.000 2.366 199 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 199 E C -2.767 173.843 176.600 0.017 0.000 0.923 199 E CA -2.003 54.405 56.400 0.013 0.000 0.761 199 E CB 2.487 32.185 29.700 -0.004 0.000 1.231 199 E HN -0.201 nan 8.360 nan 0.000 0.443 200 P HA -0.062 nan 4.420 nan 0.000 0.267 200 P C -0.402 176.892 177.300 -0.010 0.000 1.200 200 P CA -0.071 63.042 63.100 0.021 0.000 0.772 200 P CB 0.540 32.249 31.700 0.014 0.000 0.855 201 S N 1.667 117.363 115.700 -0.007 0.000 2.465 201 S HA 0.020 4.490 4.470 -0.000 0.000 0.307 201 S C 1.112 175.626 174.600 -0.143 0.000 1.187 201 S CA -0.017 58.116 58.200 -0.112 0.000 1.141 201 S CB -0.898 62.224 63.200 -0.131 0.000 1.108 201 S HN 0.373 nan 8.310 nan 0.000 0.525 202 T N 5.071 119.544 114.554 -0.135 0.000 2.867 202 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 202 T C 2.115 176.726 174.700 -0.148 0.000 1.057 202 T CA 1.297 63.328 62.100 -0.115 0.000 1.136 202 T CB -0.360 68.452 68.868 -0.094 0.000 0.874 202 T HN 0.770 nan 8.240 nan 0.000 0.466 203 A N 1.087 123.782 122.820 -0.208 0.000 1.969 203 A HA 0.323 4.643 4.320 -0.000 0.000 0.218 203 A C 2.466 179.903 177.584 -0.245 0.000 1.169 203 A CA 1.529 53.432 52.037 -0.223 0.000 0.635 203 A CB -0.658 18.169 19.000 -0.288 0.000 0.810 203 A HN 0.516 nan 8.150 nan 0.000 0.445 204 A N 0.220 122.839 122.820 -0.336 0.000 2.063 204 A HA 0.097 4.417 4.320 -0.000 0.000 0.211 204 A C 2.074 179.467 177.584 -0.319 0.000 1.177 204 A CA 0.792 52.541 52.037 -0.479 0.000 0.759 204 A CB -0.363 17.972 19.000 -1.108 0.000 0.857 204 A HN 0.638 nan 8.150 nan 0.000 0.468 205 R N 0.357 120.739 120.500 -0.197 0.000 2.119 205 R HA -0.215 4.125 4.340 -0.000 0.000 0.246 205 R C 1.418 177.688 176.300 -0.050 0.000 1.146 205 R CA 2.160 58.208 56.100 -0.087 0.000 0.962 205 R CB -0.761 29.505 30.300 -0.058 0.000 0.863 205 R HN 0.385 nan 8.270 nan 0.000 0.442 206 N N 0.211 118.875 118.700 -0.059 0.000 2.521 206 N HA 0.068 4.808 4.740 -0.000 0.000 0.188 206 N C -0.150 175.351 175.510 -0.015 0.000 1.146 206 N CA 0.047 53.077 53.050 -0.034 0.000 0.893 206 N CB 0.052 38.517 38.487 -0.037 0.000 0.975 206 N HN 0.187 nan 8.380 nan 0.000 0.451 207 L N 1.080 122.296 121.223 -0.012 0.000 2.490 207 L HA 0.113 4.453 4.340 -0.000 0.000 0.274 207 L C 0.604 177.500 176.870 0.044 0.000 1.201 207 L CA -0.742 54.116 54.840 0.031 0.000 0.869 207 L CB 0.310 42.410 42.059 0.069 0.000 1.123 207 L HN 0.117 nan 8.230 nan 0.000 0.484 208 A N 3.061 125.901 122.820 0.034 0.000 2.580 208 A HA 0.308 4.628 4.320 -0.000 0.000 0.244 208 A C 1.385 178.994 177.584 0.042 0.000 1.045 208 A CA 0.601 52.652 52.037 0.023 0.000 0.761 208 A CB -0.442 18.562 19.000 0.007 0.000 0.962 208 A HN 1.187 nan 8.150 nan 0.000 0.512 209 G N 1.195 110.018 108.800 0.039 0.000 2.196 209 G HA2 0.054 4.014 3.960 -0.000 0.000 0.268 209 G HA3 0.054 4.014 3.960 -0.000 0.000 0.268 209 G C 0.687 175.637 174.900 0.084 0.000 0.975 209 G CA 0.865 45.995 45.100 0.051 0.000 0.648 209 G HN 2.272 nan 8.290 nan 0.000 0.538 210 A N -0.319 122.569 122.820 0.114 0.000 2.407 210 A HA 0.569 4.889 4.320 -0.000 0.000 0.248 210 A C 0.093 177.766 177.584 0.149 0.000 1.082 210 A CA 0.324 52.477 52.037 0.194 0.000 0.785 210 A CB 0.483 19.645 19.000 0.269 0.000 1.020 210 A HN 0.270 nan 8.150 nan 0.000 0.489 211 D N 0.091 120.601 120.400 0.183 0.000 2.738 211 D HA 0.487 5.127 4.640 -0.000 0.000 0.237 211 D C -0.919 175.486 176.300 0.174 0.000 1.123 211 D CA -0.005 54.068 54.000 0.121 0.000 0.856 211 D CB 2.157 42.997 40.800 0.067 0.000 1.552 211 D HN 0.514 nan 8.370 nan 0.000 0.480 212 V N -1.127 118.855 119.914 0.114 0.000 2.628 212 V HA 1.022 5.142 4.120 -0.000 0.000 0.306 212 V C -0.511 175.622 176.094 0.064 0.000 1.045 212 V CA -0.516 61.857 62.300 0.121 0.000 0.905 212 V CB 1.314 33.181 31.823 0.073 0.000 0.997 212 V HN 0.715 nan 8.190 nan 0.000 0.436 213 A N 2.569 125.421 122.820 0.054 0.000 2.568 213 A HA 0.924 5.244 4.320 -0.000 0.000 0.291 213 A C -0.419 177.181 177.584 0.027 0.000 1.159 213 A CA -0.608 51.442 52.037 0.023 0.000 0.679 213 A CB 1.769 20.764 19.000 -0.008 0.000 1.285 213 A HN 0.958 nan 8.150 nan 0.000 0.428 214 T N 0.451 115.019 114.554 0.025 0.000 2.848 214 T HA 0.532 4.881 4.350 -0.000 0.000 0.285 214 T C 1.257 175.983 174.700 0.045 0.000 0.995 214 T CA 0.367 62.491 62.100 0.039 0.000 0.970 214 T CB 1.497 70.388 68.868 0.039 0.000 0.976 214 T HN 1.506 nan 8.240 nan 0.000 0.441 215 A N 2.625 125.487 122.820 0.071 0.000 2.009 215 A HA -0.149 4.171 4.320 -0.000 0.000 0.222 215 A C 2.393 180.021 177.584 0.075 0.000 1.175 215 A CA 2.671 54.768 52.037 0.100 0.000 0.651 215 A CB -0.871 18.211 19.000 0.138 0.000 0.815 215 A HN 0.902 nan 8.150 nan 0.000 0.459 216 S N -0.045 115.689 115.700 0.056 0.000 2.428 216 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 216 S C 1.318 175.937 174.600 0.033 0.000 1.014 216 S CA 1.170 59.396 58.200 0.043 0.000 0.957 216 S CB -0.268 62.954 63.200 0.036 0.000 0.784 216 S HN 0.848 nan 8.310 nan 0.000 0.499 217 E N 0.316 120.534 120.200 0.030 0.000 2.676 217 E HA 0.351 4.701 4.350 -0.000 0.000 0.222 217 E C -0.022 176.587 176.600 0.016 0.000 0.968 217 E CA -0.407 56.006 56.400 0.021 0.000 1.090 217 E CB 0.315 30.025 29.700 0.018 0.000 1.066 217 E HN 0.246 nan 8.360 nan 0.000 0.496 218 V N 3.115 123.039 119.914 0.018 0.000 2.557 218 V HA 0.022 4.142 4.120 -0.000 0.000 0.301 218 V C -0.447 175.649 176.094 0.004 0.000 1.026 218 V CA 0.207 62.510 62.300 0.005 0.000 1.137 218 V CB -0.183 31.637 31.823 -0.005 0.000 0.917 218 V HN 0.539 nan 8.190 nan 0.000 0.484 219 N N 3.628 122.327 118.700 -0.001 0.000 2.671 219 N HA 0.417 5.157 4.740 -0.000 0.000 0.303 219 N C 0.701 176.207 175.510 -0.006 0.000 1.277 219 N CA -0.091 52.957 53.050 -0.002 0.000 0.933 219 N CB 0.552 39.040 38.487 0.001 0.000 1.190 219 N HN 0.425 nan 8.380 nan 0.000 0.600 220 T N -0.605 113.945 114.554 -0.006 0.000 2.803 220 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 220 T C 1.110 175.808 174.700 -0.003 0.000 1.052 220 T CA 1.413 63.508 62.100 -0.007 0.000 1.136 220 T CB -0.333 68.531 68.868 -0.006 0.000 0.864 220 T HN 0.511 nan 8.240 nan 0.000 0.467 221 E N 1.073 121.273 120.200 0.001 0.000 2.106 221 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 221 E C 1.913 178.516 176.600 0.005 0.000 0.984 221 E CA 1.439 57.842 56.400 0.005 0.000 0.806 221 E CB -0.188 29.516 29.700 0.007 0.000 0.750 221 E HN 0.668 nan 8.360 nan 0.000 0.458 222 D N 0.618 121.017 120.400 -0.002 0.000 2.117 222 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 222 D C 1.730 178.020 176.300 -0.018 0.000 0.982 222 D CA 0.672 54.667 54.000 -0.009 0.000 0.828 222 D CB -0.043 40.743 40.800 -0.022 0.000 0.967 222 D HN 0.021 nan 8.370 nan 0.000 0.464 223 L N 0.183 121.394 121.223 -0.021 0.000 2.093 223 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 223 L C 1.158 178.028 176.870 0.000 0.000 1.085 223 L CA 0.938 55.766 54.840 -0.020 0.000 0.755 223 L CB -0.811 41.237 42.059 -0.018 0.000 0.904 223 L HN 0.054 nan 8.230 nan 0.000 0.435 224 A N -0.102 122.723 122.820 0.009 0.000 3.216 224 A HA 0.494 4.814 4.320 -0.000 0.000 0.321 224 A C -2.441 175.158 177.584 0.025 0.000 1.042 224 A CA -1.034 51.017 52.037 0.024 0.000 0.838 224 A CB -0.198 18.812 19.000 0.015 0.000 1.136 224 A HN -0.050 nan 8.150 nan 0.000 0.483 225 P HA 0.114 nan 4.420 nan 0.000 0.262 225 P C 1.083 178.395 177.300 0.020 0.000 1.182 225 P CA 2.090 65.205 63.100 0.026 0.000 0.761 225 P CB 0.693 32.413 31.700 0.034 0.000 0.795 226 G N 2.884 111.692 108.800 0.014 0.000 2.155 226 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.257 226 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.257 226 G C 0.873 175.779 174.900 0.010 0.000 0.983 226 G CA 0.436 45.542 45.100 0.010 0.000 0.676 226 G HN 1.049 nan 8.290 nan 0.000 0.528 227 G N -1.615 107.192 108.800 0.012 0.000 2.179 227 G HA2 0.179 4.139 3.960 -0.000 0.000 0.260 227 G HA3 0.179 4.139 3.960 -0.000 0.000 0.260 227 G C 0.660 175.568 174.900 0.014 0.000 0.977 227 G CA 1.244 46.350 45.100 0.011 0.000 0.641 227 G HN 2.332 nan 8.290 nan 0.000 0.533 228 A N 0.875 123.707 122.820 0.019 0.000 2.276 228 A HA 0.761 5.081 4.320 -0.000 0.000 0.300 228 A C -1.767 175.840 177.584 0.038 0.000 1.235 228 A CA -1.238 50.814 52.037 0.026 0.000 0.867 228 A CB 0.918 19.932 19.000 0.024 0.000 1.137 228 A HN 0.161 nan 8.150 nan 0.000 0.527 229 P HA 0.425 nan 4.420 nan 0.000 0.274 229 P C 0.599 177.935 177.300 0.060 0.000 1.237 229 P CA 1.005 64.127 63.100 0.037 0.000 0.793 229 P CB 0.803 32.517 31.700 0.024 0.000 0.977 230 G N 0.400 109.230 108.800 0.050 0.000 2.520 230 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.264 230 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.264 230 G C -0.212 174.719 174.900 0.051 0.000 1.140 230 G CA -0.640 44.493 45.100 0.055 0.000 1.012 230 G HN 0.672 nan 8.290 nan 0.000 0.511 231 R N 0.110 120.599 120.500 -0.018 0.000 2.357 231 R HA 0.550 4.890 4.340 -0.000 0.000 0.296 231 R C 0.585 176.590 176.300 -0.491 0.000 1.052 231 R CA -1.020 54.976 56.100 -0.173 0.000 0.988 231 R CB 0.483 30.754 30.300 -0.049 0.000 1.025 231 R HN 0.412 nan 8.270 nan 0.000 0.469 232 L N 4.452 125.016 121.223 -1.098 0.000 2.597 232 L HA 0.128 4.468 4.340 -0.000 0.000 0.271 232 L C -0.865 175.681 176.870 -0.540 0.000 1.157 232 L CA 1.202 55.568 54.840 -0.791 0.000 0.928 232 L CB 0.528 42.078 42.059 -0.849 0.000 1.216 232 L HN 0.674 nan 8.230 nan 0.000 0.481 233 T N 3.743 118.059 114.554 -0.398 0.000 2.927 233 T HA 0.677 5.027 4.350 -0.000 0.000 0.286 233 T C -0.935 173.536 174.700 -0.382 0.000 1.040 233 T CA -0.496 61.371 62.100 -0.387 0.000 1.010 233 T CB 2.042 70.761 68.868 -0.250 0.000 1.177 233 T HN 0.488 nan 8.240 nan 0.000 0.546 234 V N 1.888 121.509 119.914 -0.488 0.000 2.610 234 V HA 0.646 4.766 4.120 -0.000 0.000 0.298 234 V C -1.822 174.085 176.094 -0.312 0.000 1.067 234 V CA -0.731 61.344 62.300 -0.376 0.000 0.894 234 V CB 0.290 31.762 31.823 -0.585 0.000 1.015 234 V HN 0.726 nan 8.190 nan 0.000 0.432 235 F N 3.161 123.013 119.950 -0.163 0.000 2.410 235 F HA 0.739 5.266 4.527 0.000 0.000 0.324 235 F C 0.954 176.716 175.800 -0.063 0.000 1.093 235 F CA -0.381 57.578 58.000 -0.068 0.000 1.028 235 F CB 1.797 40.784 39.000 -0.021 0.000 1.309 235 F HN 0.440 nan 8.300 nan 0.000 0.499 236 T N 0.062 114.753 114.554 0.228 0.000 2.829 236 T HA 0.198 4.548 4.350 -0.000 0.000 0.280 236 T C 0.784 175.575 174.700 0.153 0.000 0.999 236 T CA -0.409 61.789 62.100 0.163 0.000 0.983 236 T CB 1.410 70.391 68.868 0.188 0.000 0.968 236 T HN 0.680 nan 8.240 nan 0.000 0.446 237 E N 2.644 122.908 120.200 0.107 0.000 2.119 237 E HA -0.218 4.132 4.350 -0.000 0.000 0.221 237 E C 1.927 178.571 176.600 0.073 0.000 1.062 237 E CA 2.785 59.227 56.400 0.070 0.000 0.894 237 E CB -0.408 29.328 29.700 0.060 0.000 0.785 237 E HN 0.584 nan 8.360 nan 0.000 0.472 238 S N -0.184 115.568 115.700 0.086 0.000 2.383 238 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 238 S C 1.943 176.608 174.600 0.109 0.000 1.026 238 S CA 0.887 59.136 58.200 0.082 0.000 0.981 238 S CB -0.454 62.792 63.200 0.077 0.000 0.818 238 S HN 0.546 nan 8.310 nan 0.000 0.472 239 A N 1.840 124.752 122.820 0.154 0.000 1.858 239 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 239 A C 2.088 179.828 177.584 0.261 0.000 1.190 239 A CA 1.190 53.357 52.037 0.218 0.000 0.617 239 A CB -0.954 18.205 19.000 0.265 0.000 0.827 239 A HN 0.441 nan 8.150 nan 0.000 0.443 240 L N -0.804 120.555 121.223 0.228 0.000 2.051 240 L HA -0.290 4.050 4.340 -0.000 0.000 0.214 240 L C 2.886 179.778 176.870 0.037 0.000 1.076 240 L CA 1.664 56.524 54.840 0.034 0.000 0.758 240 L CB -0.374 41.608 42.059 -0.127 0.000 0.890 240 L HN 0.475 nan 8.230 nan 0.000 0.433 241 A N -0.841 122.008 122.820 0.048 0.000 1.897 241 A HA -0.250 4.070 4.320 -0.000 0.000 0.215 241 A C 2.162 179.785 177.584 0.066 0.000 1.181 241 A CA 1.522 53.584 52.037 0.041 0.000 0.620 241 A CB -0.458 18.560 19.000 0.030 0.000 0.821 241 A HN 0.557 nan 8.150 nan 0.000 0.443 242 E N -0.410 119.841 120.200 0.086 0.000 2.208 242 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 242 E C 1.588 178.246 176.600 0.096 0.000 0.988 242 E CA 0.952 57.402 56.400 0.083 0.000 0.828 242 E CB -0.053 29.698 29.700 0.085 0.000 0.763 242 E HN 0.249 nan 8.360 nan 0.000 0.478 243 V N 0.605 120.602 119.914 0.140 0.000 2.809 243 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 243 V C 2.143 178.297 176.094 0.101 0.000 1.080 243 V CA 1.361 63.751 62.300 0.151 0.000 1.102 243 V CB -0.254 31.737 31.823 0.280 0.000 0.705 243 V HN 0.461 nan 8.190 nan 0.000 0.475 244 A N -0.227 122.655 122.820 0.104 0.000 1.978 244 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 244 A C 1.830 179.441 177.584 0.045 0.000 1.170 244 A CA 1.705 53.792 52.037 0.083 0.000 0.636 244 A CB -0.299 18.746 19.000 0.074 0.000 0.810 244 A HN 0.677 nan 8.150 nan 0.000 0.448 245 E N -0.223 120.000 120.200 0.039 0.000 2.394 245 E HA 0.077 4.426 4.350 -0.000 0.000 0.191 245 E C 0.196 176.807 176.600 0.018 0.000 1.044 245 E CA -0.482 55.933 56.400 0.025 0.000 0.939 245 E CB 0.297 30.012 29.700 0.025 0.000 1.089 245 E HN 0.364 nan 8.360 nan 0.000 0.456 246 R N 0.000 120.509 120.500 0.015 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.104 56.100 0.007 0.000 0.921 246 R CB 0.000 30.303 30.300 0.005 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535