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 1vq9_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 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 Q N 1.268 121.027 119.800 -0.068 0.000 2.257 2 Q HA 0.873 5.213 4.340 -0.000 0.000 0.262 2 Q C -1.287 174.656 176.000 -0.095 0.000 0.997 2 Q CA -0.690 55.067 55.803 -0.078 0.000 0.873 2 Q CB 1.804 30.508 28.738 -0.057 0.000 1.312 2 Q HN 0.696 nan 8.270 nan 0.000 0.450 3 A N 1.259 124.014 122.820 -0.108 0.000 2.332 3 A HA 0.590 4.910 4.320 -0.000 0.000 0.300 3 A C -0.645 176.898 177.584 -0.068 0.000 1.153 3 A CA -0.831 51.142 52.037 -0.106 0.000 0.764 3 A CB 0.819 19.710 19.000 -0.182 0.000 1.174 3 A HN 0.675 nan 8.150 nan 0.000 0.467 4 T N 3.737 118.273 114.554 -0.031 0.000 2.793 4 T HA 0.221 4.571 4.350 -0.000 0.000 0.289 4 T C 0.436 175.089 174.700 -0.078 0.000 0.956 4 T CA 0.836 62.886 62.100 -0.083 0.000 1.177 4 T CB -0.623 68.197 68.868 -0.079 0.000 0.897 4 T HN 0.419 nan 8.240 nan 0.000 0.533 5 I N 3.765 124.247 120.570 -0.147 0.000 2.474 5 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 5 I C -0.286 175.709 176.117 -0.203 0.000 1.048 5 I CA -0.567 60.693 61.300 -0.067 0.000 1.383 5 I CB 0.539 38.511 38.000 -0.048 0.000 1.412 5 I HN 0.539 nan 8.210 nan 0.000 0.531 6 Y N 3.598 123.892 120.300 -0.010 0.000 2.487 6 Y HA 0.313 4.863 4.550 -0.000 0.000 0.337 6 Y C 0.167 176.079 175.900 0.019 0.000 1.076 6 Y CA -0.990 57.111 58.100 0.002 0.000 1.115 6 Y CB 1.161 39.619 38.460 -0.002 0.000 1.235 6 Y HN 0.533 nan 8.280 nan 0.000 0.468 7 D N 0.751 121.250 120.400 0.166 0.000 2.326 7 D HA 0.149 4.789 4.640 -0.000 0.000 0.248 7 D C 0.544 176.928 176.300 0.140 0.000 1.001 7 D CA -0.564 53.508 54.000 0.120 0.000 0.961 7 D CB 1.189 42.030 40.800 0.069 0.000 1.183 7 D HN 0.611 nan 8.370 nan 0.000 0.502 8 L N -0.034 121.265 121.223 0.127 0.000 2.671 8 L HA -0.143 4.197 4.340 -0.000 0.000 0.236 8 L C 0.771 177.704 176.870 0.104 0.000 1.178 8 L CA 1.008 55.926 54.840 0.130 0.000 0.829 8 L CB -0.455 41.672 42.059 0.113 0.000 0.956 8 L HN 0.381 nan 8.230 nan 0.000 0.455 9 D N -0.509 119.949 120.400 0.095 0.000 2.379 9 D HA 0.115 4.755 4.640 -0.000 0.000 0.208 9 D C 1.636 177.993 176.300 0.094 0.000 1.065 9 D CA 0.982 55.029 54.000 0.078 0.000 0.848 9 D CB 1.041 41.877 40.800 0.060 0.000 0.949 9 D HN 0.343 nan 8.370 nan 0.000 0.509 10 G N 1.392 110.273 108.800 0.135 0.000 2.157 10 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.239 10 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.239 10 G C 0.190 175.254 174.900 0.272 0.000 0.982 10 G CA -0.400 44.807 45.100 0.179 0.000 0.650 10 G HN 0.184 nan 8.290 nan 0.000 0.527 11 N N 1.385 120.192 118.700 0.179 0.000 2.509 11 N HA 0.465 5.205 4.740 -0.000 0.000 0.287 11 N C 0.659 176.160 175.510 -0.016 0.000 1.121 11 N CA 0.506 53.615 53.050 0.099 0.000 0.977 11 N CB 1.072 39.585 38.487 0.043 0.000 1.167 11 N HN 0.479 nan 8.380 nan 0.000 0.476 12 T N -1.929 112.519 114.554 -0.176 0.000 2.930 12 T HA 0.070 4.420 4.350 -0.000 0.000 0.306 12 T C 0.131 174.700 174.700 -0.218 0.000 1.045 12 T CA -0.327 61.521 62.100 -0.421 0.000 1.134 12 T CB 0.934 69.580 68.868 -0.371 0.000 0.961 12 T HN 0.415 nan 8.240 nan 0.000 0.545 13 D N 1.533 121.802 120.400 -0.218 0.000 2.997 13 D HA 0.380 5.020 4.640 -0.000 0.000 0.362 13 D C 0.713 176.953 176.300 -0.100 0.000 1.298 13 D CA 0.424 54.358 54.000 -0.110 0.000 0.756 13 D CB -0.062 40.705 40.800 -0.056 0.000 1.216 13 D HN 1.162 nan 8.370 nan 0.000 0.496 14 G N 1.477 110.205 108.800 -0.119 0.000 2.428 14 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.202 14 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.202 14 G C -1.019 173.816 174.900 -0.109 0.000 1.247 14 G CA -0.099 44.945 45.100 -0.092 0.000 1.020 14 G HN 0.443 nan 8.290 nan 0.000 0.529 15 E N -2.442 117.710 120.200 -0.080 0.000 2.389 15 E HA 0.572 4.922 4.350 -0.000 0.000 0.281 15 E C -0.823 175.739 176.600 -0.064 0.000 1.111 15 E CA -0.844 55.509 56.400 -0.079 0.000 0.869 15 E CB 1.474 31.125 29.700 -0.083 0.000 1.259 15 E HN 1.632 nan 8.360 nan 0.000 0.434 16 V N -1.322 118.549 119.914 -0.070 0.000 3.167 16 V HA 0.503 4.623 4.120 -0.000 0.000 0.310 16 V C -0.732 175.311 176.094 -0.085 0.000 1.207 16 V CA -1.278 60.982 62.300 -0.068 0.000 1.059 16 V CB 1.756 33.541 31.823 -0.064 0.000 1.079 16 V HN 0.739 nan 8.190 nan 0.000 0.446 17 D N 1.659 122.014 120.400 -0.076 0.000 2.390 17 D HA 0.322 4.962 4.640 -0.000 0.000 0.249 17 D C -0.428 175.796 176.300 -0.127 0.000 1.144 17 D CA 0.030 53.980 54.000 -0.083 0.000 0.880 17 D CB 1.958 42.725 40.800 -0.054 0.000 1.182 17 D HN 0.468 nan 8.370 nan 0.000 0.451 18 L N 5.483 126.608 121.223 -0.164 0.000 2.283 18 L HA 0.244 4.584 4.340 -0.000 0.000 0.287 18 L C -2.162 174.624 176.870 -0.139 0.000 1.073 18 L CA -1.367 53.301 54.840 -0.286 0.000 0.822 18 L CB 0.406 42.262 42.059 -0.338 0.000 1.186 18 L HN 0.118 nan 8.230 nan 0.000 0.436 19 P HA -0.059 nan 4.420 nan 0.000 0.268 19 P C -0.072 177.313 177.300 0.143 0.000 1.189 19 P CA 0.060 63.200 63.100 0.067 0.000 0.771 19 P CB 0.659 32.429 31.700 0.117 0.000 0.822 20 D N 0.902 121.352 120.400 0.083 0.000 2.158 20 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 20 D C 1.862 178.207 176.300 0.075 0.000 0.995 20 D CA 1.580 55.621 54.000 0.068 0.000 0.846 20 D CB -0.579 40.241 40.800 0.033 0.000 0.941 20 D HN 0.292 nan 8.370 nan 0.000 0.456 21 V N -0.579 119.368 119.914 0.055 0.000 2.317 21 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 21 V C 2.103 178.143 176.094 -0.091 0.000 1.065 21 V CA 1.521 63.791 62.300 -0.050 0.000 1.049 21 V CB -1.513 30.223 31.823 -0.145 0.000 0.651 21 V HN -0.023 nan 8.190 nan 0.000 0.450 22 F N 1.212 121.127 119.950 -0.059 0.000 2.664 22 F HA 0.038 4.565 4.527 -0.000 0.000 0.297 22 F C 2.285 178.061 175.800 -0.039 0.000 1.164 22 F CA 1.551 59.515 58.000 -0.060 0.000 1.472 22 F CB -0.567 38.375 39.000 -0.096 0.000 1.108 22 F HN 0.314 nan 8.300 nan 0.000 0.596 23 E N -1.303 118.952 120.200 0.092 0.000 2.489 23 E HA 0.047 4.397 4.350 -0.000 0.000 0.204 23 E C 0.543 177.153 176.600 0.017 0.000 1.006 23 E CA -0.020 56.412 56.400 0.054 0.000 0.936 23 E CB 0.292 30.019 29.700 0.044 0.000 1.002 23 E HN 0.064 nan 8.360 nan 0.000 0.488 24 T N 4.647 119.196 114.554 -0.010 0.000 2.866 24 T HA 0.005 4.355 4.350 -0.000 0.000 0.293 24 T C -2.265 172.425 174.700 -0.016 0.000 1.005 24 T CA -0.671 61.414 62.100 -0.024 0.000 1.162 24 T CB 0.372 69.207 68.868 -0.055 0.000 0.968 24 T HN 0.057 nan 8.240 nan 0.000 0.530 25 P HA 0.099 nan 4.420 nan 0.000 0.267 25 P C -0.130 177.165 177.300 -0.007 0.000 1.209 25 P CA -0.322 62.776 63.100 -0.003 0.000 0.763 25 P CB 0.342 32.041 31.700 -0.001 0.000 0.816 26 V N 5.193 125.106 119.914 -0.002 0.000 2.584 26 V HA -0.077 4.043 4.120 -0.000 0.000 0.303 26 V C 1.316 177.409 176.094 -0.003 0.000 1.035 26 V CA 0.903 63.201 62.300 -0.003 0.000 1.172 26 V CB -0.732 31.095 31.823 0.007 0.000 0.896 26 V HN 0.566 nan 8.190 nan 0.000 0.486 27 R N 3.333 123.829 120.500 -0.006 0.000 2.585 27 R HA 0.260 4.600 4.340 -0.000 0.000 0.278 27 R C 1.291 177.589 176.300 -0.003 0.000 1.663 27 R CA 0.463 56.560 56.100 -0.004 0.000 1.592 27 R CB 0.655 30.950 30.300 -0.008 0.000 1.200 27 R HN 0.852 nan 8.270 nan 0.000 0.611 28 S N 0.882 116.583 115.700 0.001 0.000 2.402 28 S HA -0.254 4.216 4.470 -0.000 0.000 0.233 28 S C 1.474 176.076 174.600 0.002 0.000 1.030 28 S CA 1.561 59.763 58.200 0.003 0.000 1.003 28 S CB -0.262 62.943 63.200 0.007 0.000 0.813 28 S HN 0.705 nan 8.310 nan 0.000 0.477 29 D N 2.422 122.822 120.400 0.001 0.000 2.097 29 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 29 D C 2.088 178.387 176.300 -0.001 0.000 0.989 29 D CA 1.166 55.166 54.000 0.001 0.000 0.827 29 D CB -0.782 40.019 40.800 0.000 0.000 0.966 29 D HN 0.495 nan 8.370 nan 0.000 0.456 30 L N 0.089 121.310 121.223 -0.003 0.000 2.131 30 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 30 L C 2.822 179.689 176.870 -0.005 0.000 1.092 30 L CA 0.623 55.461 54.840 -0.004 0.000 0.759 30 L CB -0.268 41.786 42.059 -0.007 0.000 0.903 30 L HN 0.025 nan 8.230 nan 0.000 0.435 31 I N -0.428 120.140 120.570 -0.004 0.000 2.133 31 I HA -0.173 3.997 4.170 -0.000 0.000 0.238 31 I C 2.694 178.810 176.117 -0.001 0.000 1.074 31 I CA 1.393 62.691 61.300 -0.004 0.000 1.342 31 I CB -1.027 36.971 38.000 -0.003 0.000 1.053 31 I HN 0.241 nan 8.210 nan 0.000 0.404 32 G N 1.059 109.859 108.800 0.001 0.000 2.469 32 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 32 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 32 G C 1.711 176.613 174.900 0.002 0.000 1.150 32 G CA 1.186 46.288 45.100 0.003 0.000 0.763 32 G HN 0.332 nan 8.290 nan 0.000 0.561 33 K N 0.521 120.921 120.400 0.001 0.000 2.057 33 K HA 0.041 4.361 4.320 -0.000 0.000 0.207 33 K C 2.796 179.397 176.600 0.001 0.000 1.049 33 K CA 1.312 57.600 56.287 0.001 0.000 0.931 33 K CB -0.314 32.186 32.500 -0.000 0.000 0.714 33 K HN 0.230 nan 8.250 nan 0.000 0.440 34 A N 0.443 123.263 122.820 -0.000 0.000 1.898 34 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 34 A C 2.192 179.777 177.584 0.002 0.000 1.181 34 A CA 1.491 53.528 52.037 -0.000 0.000 0.620 34 A CB -0.494 18.504 19.000 -0.003 0.000 0.819 34 A HN 0.175 nan 8.150 nan 0.000 0.442 35 V N -0.310 119.606 119.914 0.002 0.000 2.515 35 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 35 V C 2.568 178.665 176.094 0.005 0.000 1.058 35 V CA 2.040 64.342 62.300 0.004 0.000 1.064 35 V CB -0.770 31.056 31.823 0.005 0.000 0.675 35 V HN 0.573 nan 8.190 nan 0.000 0.461 36 R N -0.034 120.469 120.500 0.005 0.000 2.096 36 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 36 R C 2.328 178.632 176.300 0.007 0.000 1.127 36 R CA 1.582 57.686 56.100 0.006 0.000 0.968 36 R CB -0.374 29.929 30.300 0.005 0.000 0.861 36 R HN 0.528 nan 8.270 nan 0.000 0.440 37 A N 0.440 123.264 122.820 0.006 0.000 1.873 37 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 37 A C 2.298 179.887 177.584 0.008 0.000 1.186 37 A CA 1.526 53.567 52.037 0.007 0.000 0.616 37 A CB -0.760 18.243 19.000 0.005 0.000 0.823 37 A HN 0.464 nan 8.150 nan 0.000 0.442 38 A N -0.822 122.002 122.820 0.007 0.000 1.933 38 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 38 A C 2.125 179.714 177.584 0.010 0.000 1.175 38 A CA 1.717 53.759 52.037 0.008 0.000 0.628 38 A CB -0.526 18.478 19.000 0.007 0.000 0.814 38 A HN 0.666 nan 8.150 nan 0.000 0.444 39 Q N -0.947 118.858 119.800 0.009 0.000 2.083 39 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 39 Q C 2.435 178.443 176.000 0.013 0.000 0.969 39 Q CA 1.204 57.014 55.803 0.010 0.000 0.838 39 Q CB -0.303 28.441 28.738 0.009 0.000 0.900 39 Q HN 0.687 nan 8.270 nan 0.000 0.436 40 A N 1.400 124.228 122.820 0.014 0.000 1.930 40 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 40 A C 1.653 179.249 177.584 0.021 0.000 1.175 40 A CA 1.176 53.225 52.037 0.019 0.000 0.627 40 A CB -0.361 18.650 19.000 0.018 0.000 0.815 40 A HN 0.289 nan 8.150 nan 0.000 0.443 41 N N 0.200 118.910 118.700 0.017 0.000 2.519 41 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 41 N C 1.362 176.883 175.510 0.018 0.000 1.062 41 N CA 1.378 54.438 53.050 0.017 0.000 0.910 41 N CB -0.261 38.234 38.487 0.013 0.000 0.958 41 N HN 0.806 nan 8.380 nan 0.000 0.445 42 R N -0.582 119.929 120.500 0.018 0.000 2.432 42 R HA 0.284 4.624 4.340 -0.000 0.000 0.260 42 R C -0.126 176.186 176.300 0.021 0.000 0.935 42 R CA -0.375 55.735 56.100 0.017 0.000 1.080 42 R CB 0.231 30.539 30.300 0.013 0.000 1.155 42 R HN -0.257 nan 8.270 nan 0.000 0.531 43 K N 2.193 122.609 120.400 0.027 0.000 2.249 43 K HA 0.142 4.462 4.320 -0.000 0.000 0.280 43 K C -0.425 176.207 176.600 0.053 0.000 1.033 43 K CA -0.038 56.271 56.287 0.037 0.000 0.946 43 K CB 1.128 33.657 32.500 0.048 0.000 1.005 43 K HN 0.194 nan 8.250 nan 0.000 0.469 44 Q N 1.483 121.319 119.800 0.061 0.000 2.235 44 Q HA 0.195 4.535 4.340 -0.000 0.000 0.250 44 Q C -0.640 175.455 176.000 0.158 0.000 0.909 44 Q CA -0.868 54.984 55.803 0.081 0.000 0.910 44 Q CB 1.119 29.892 28.738 0.059 0.000 1.223 44 Q HN 0.462 nan 8.270 nan 0.000 0.432 45 D N 1.349 121.825 120.400 0.127 0.000 2.423 45 D HA 0.141 4.781 4.640 -0.000 0.000 0.238 45 D C -0.648 175.782 176.300 0.216 0.000 1.142 45 D CA 0.736 54.813 54.000 0.128 0.000 0.884 45 D CB 0.390 41.218 40.800 0.047 0.000 1.199 45 D HN 0.409 nan 8.370 nan 0.000 0.438 46 Y N -1.284 119.019 120.300 0.004 0.000 2.900 46 Y HA 0.708 5.258 4.550 -0.000 0.000 0.318 46 Y C -0.263 175.639 175.900 0.004 0.000 1.457 46 Y CA -0.993 57.110 58.100 0.005 0.000 1.082 46 Y CB 1.092 39.555 38.460 0.005 0.000 1.419 46 Y HN 0.577 nan 8.280 nan 0.000 0.459 47 G N 0.421 109.232 108.800 0.019 0.000 2.312 47 G HA2 0.432 4.392 3.960 -0.000 0.000 0.347 47 G HA3 0.432 4.392 3.960 -0.000 0.000 0.347 47 G C -1.267 173.650 174.900 0.028 0.000 1.564 47 G CA -0.616 44.428 45.100 -0.094 0.000 0.981 47 G HN 1.313 nan 8.290 nan 0.000 0.678 48 S N 0.645 116.355 115.700 0.017 0.000 2.593 48 S HA 0.473 4.943 4.470 -0.000 0.000 0.269 48 S C 0.282 174.888 174.600 0.010 0.000 1.334 48 S CA -0.174 58.043 58.200 0.029 0.000 1.015 48 S CB 1.583 64.798 63.200 0.024 0.000 0.912 48 S HN 0.844 nan 8.310 nan 0.000 0.541 49 D N 0.700 121.115 120.400 0.025 0.000 2.533 49 D HA -0.032 4.608 4.640 -0.000 0.000 0.236 49 D C 0.938 177.238 176.300 0.000 0.000 1.137 49 D CA 0.368 54.387 54.000 0.030 0.000 0.867 49 D CB 0.474 41.308 40.800 0.056 0.000 1.170 49 D HN 0.713 nan 8.370 nan 0.000 0.474 50 E N 2.534 122.713 120.200 -0.034 0.000 2.333 50 E HA -0.201 4.148 4.350 -0.000 0.000 0.198 50 E C 0.668 177.109 176.600 -0.264 0.000 1.007 50 E CA 0.781 57.087 56.400 -0.156 0.000 0.845 50 E CB 0.089 29.656 29.700 -0.221 0.000 0.766 50 E HN 0.633 nan 8.360 nan 0.000 0.507 51 Y N -0.229 120.069 120.300 -0.004 0.000 2.467 51 Y HA 0.290 4.840 4.550 -0.000 0.000 0.250 51 Y C 0.716 176.613 175.900 -0.005 0.000 1.155 51 Y CA -0.567 57.530 58.100 -0.005 0.000 1.249 51 Y CB 0.708 39.166 38.460 -0.004 0.000 1.146 51 Y HN -0.129 nan 8.280 nan 0.000 0.524 52 A N 0.581 123.465 122.820 0.106 0.000 2.566 52 A HA 0.324 4.644 4.320 -0.000 0.000 0.245 52 A C 1.637 179.252 177.584 0.052 0.000 1.056 52 A CA 1.215 53.294 52.037 0.069 0.000 0.757 52 A CB -0.906 18.118 19.000 0.041 0.000 0.979 52 A HN 0.936 nan 8.150 nan 0.000 0.508 53 G N 1.258 110.088 108.800 0.051 0.000 2.225 53 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 53 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 53 G C 0.608 175.535 174.900 0.045 0.000 0.988 53 G CA 0.557 45.678 45.100 0.036 0.000 0.625 53 G HN 0.915 nan 8.290 nan 0.000 0.527 54 L N -0.144 121.128 121.223 0.081 0.000 2.607 54 L HA 0.310 4.650 4.340 -0.000 0.000 0.228 54 L C 1.538 178.462 176.870 0.089 0.000 1.123 54 L CA -0.176 54.724 54.840 0.102 0.000 0.890 54 L CB 0.249 42.416 42.059 0.179 0.000 1.103 54 L HN 0.076 nan 8.230 nan 0.000 0.468 55 R N 0.590 121.127 120.500 0.062 0.000 3.701 55 R HA 0.224 4.564 4.340 -0.000 0.000 0.210 55 R C -0.253 176.051 176.300 0.007 0.000 1.598 55 R CA 0.105 56.215 56.100 0.017 0.000 1.427 55 R CB 0.167 30.469 30.300 0.004 0.000 1.339 55 R HN -0.099 nan 8.270 nan 0.000 0.720 56 T N 0.127 114.684 114.554 0.006 0.000 3.087 56 T HA 0.226 4.576 4.350 -0.000 0.000 0.351 56 T C -2.322 172.373 174.700 -0.007 0.000 1.520 56 T CA -1.150 60.950 62.100 -0.001 0.000 1.111 56 T CB 1.504 70.375 68.868 0.006 0.000 1.353 56 T HN 0.195 nan 8.240 nan 0.000 0.481 57 P HA 0.326 nan 4.420 nan 0.000 0.255 57 P C 0.458 177.735 177.300 -0.039 0.000 1.248 57 P CA -0.113 62.971 63.100 -0.027 0.000 0.807 57 P CB -0.269 31.413 31.700 -0.030 0.000 1.150 58 A N 0.982 123.784 122.820 -0.031 0.000 2.616 58 A HA -0.102 4.218 4.320 -0.000 0.000 0.242 58 A C 0.311 177.853 177.584 -0.069 0.000 0.987 58 A CA 0.893 52.904 52.037 -0.042 0.000 0.800 58 A CB -0.367 18.624 19.000 -0.015 0.000 0.883 58 A HN 0.315 nan 8.150 nan 0.000 0.496 59 E N 0.633 120.757 120.200 -0.127 0.000 2.369 59 E HA 0.506 4.856 4.350 -0.000 0.000 0.270 59 E C -0.630 175.836 176.600 -0.224 0.000 0.909 59 E CA -0.684 55.615 56.400 -0.168 0.000 0.775 59 E CB 2.075 31.644 29.700 -0.220 0.000 1.270 59 E HN 0.664 nan 8.360 nan 0.000 0.445 60 S N 0.397 115.992 115.700 -0.175 0.000 2.616 60 S HA 0.279 4.749 4.470 -0.000 0.000 0.277 60 S C 0.074 174.546 174.600 -0.213 0.000 1.234 60 S CA -0.385 57.751 58.200 -0.107 0.000 1.028 60 S CB 0.329 63.516 63.200 -0.022 0.000 0.988 60 S HN 0.472 nan 8.310 nan 0.000 0.522 61 F N 2.753 122.677 119.950 -0.045 0.000 2.743 61 F HA 0.320 4.847 4.527 -0.000 0.000 0.297 61 F C 1.823 177.544 175.800 -0.130 0.000 1.131 61 F CA 0.771 58.735 58.000 -0.060 0.000 1.426 61 F CB -0.440 38.545 39.000 -0.027 0.000 1.116 61 F HN 0.982 nan 8.300 nan 0.000 0.583 62 G N 0.067 108.800 108.800 -0.111 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 -0.162 174.525 174.900 -0.355 0.000 1.312 62 G CA -0.486 44.318 45.100 -0.493 0.000 0.896 62 G HN 0.176 nan 8.290 nan 0.000 0.574 63 S N 0.316 115.883 115.700 -0.222 0.000 2.592 63 S HA 0.606 5.076 4.470 -0.000 0.000 0.271 63 S C 1.297 175.933 174.600 0.060 0.000 1.326 63 S CA 1.239 59.507 58.200 0.112 0.000 1.024 63 S CB 1.194 64.490 63.200 0.159 0.000 0.921 63 S HN 2.449 nan 8.310 nan 0.000 0.527 64 G N 2.090 110.933 108.800 0.071 0.000 3.465 64 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.196 64 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.196 64 G C 0.480 175.387 174.900 0.013 0.000 1.170 64 G CA -0.193 44.929 45.100 0.037 0.000 0.887 64 G HN 0.678 nan 8.290 nan 0.000 0.444 65 R N 1.368 121.866 120.500 -0.003 0.000 2.480 65 R HA 0.508 4.848 4.340 -0.000 0.000 0.277 65 R C 1.344 177.623 176.300 -0.036 0.000 1.008 65 R CA 0.660 56.728 56.100 -0.054 0.000 1.090 65 R CB 0.048 30.252 30.300 -0.159 0.000 1.234 65 R HN 1.513 nan 8.270 nan 0.000 0.549 66 G N 1.092 109.895 108.800 0.005 0.000 2.273 66 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 66 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 66 G C -0.464 174.443 174.900 0.012 0.000 1.047 66 G CA 0.385 45.491 45.100 0.009 0.000 0.869 66 G HN 0.553 nan 8.290 nan 0.000 0.502 67 Q N -1.143 118.682 119.800 0.042 0.000 2.451 67 Q HA 0.720 5.060 4.340 -0.000 0.000 0.281 67 Q C 0.217 176.284 176.000 0.111 0.000 1.099 67 Q CA -0.513 55.321 55.803 0.052 0.000 0.806 67 Q CB 2.033 30.788 28.738 0.029 0.000 1.419 67 Q HN 0.807 nan 8.270 nan 0.000 0.427 68 A N 0.639 123.502 122.820 0.071 0.000 2.462 68 A HA 0.105 4.425 4.320 -0.000 0.000 0.243 68 A C -0.618 177.077 177.584 0.186 0.000 1.076 68 A CA 0.000 52.065 52.037 0.047 0.000 0.773 68 A CB -0.214 18.792 19.000 0.010 0.000 1.010 68 A HN 0.766 nan 8.150 nan 0.000 0.493 69 H N 1.380 120.479 119.070 0.048 0.000 3.792 69 H HA 0.262 4.818 4.556 -0.000 0.000 0.229 69 H C -0.612 174.745 175.328 0.048 0.000 1.632 69 H CA -0.490 55.593 56.048 0.057 0.000 1.522 69 H CB -0.442 29.343 29.762 0.040 0.000 1.822 69 H HN 0.280 nan 8.280 nan 0.000 0.672 70 V N 3.698 123.717 119.914 0.174 0.000 2.459 70 V HA 0.188 4.308 4.120 -0.000 0.000 0.295 70 V C -2.015 174.137 176.094 0.097 0.000 1.029 70 V CA -2.371 59.993 62.300 0.108 0.000 0.874 70 V CB 1.902 33.776 31.823 0.085 0.000 0.985 70 V HN 0.429 nan 8.190 nan 0.000 0.438 71 P HA 0.215 nan 4.420 nan 0.000 0.264 71 P C -0.729 176.596 177.300 0.041 0.000 1.193 71 P CA 0.173 63.285 63.100 0.020 0.000 0.763 71 P CB 0.375 32.077 31.700 0.003 0.000 0.810 72 K N 2.338 122.761 120.400 0.038 0.000 2.435 72 K HA 0.724 5.044 4.320 -0.000 0.000 0.251 72 K C -1.319 175.305 176.600 0.041 0.000 0.954 72 K CA -0.973 55.365 56.287 0.086 0.000 0.820 72 K CB 2.154 34.791 32.500 0.229 0.000 1.292 72 K HN 0.201 nan 8.250 nan 0.000 0.436 73 L N 1.804 123.060 121.223 0.056 0.000 2.470 73 L HA 0.298 4.638 4.340 -0.000 0.000 0.268 73 L C -1.225 175.680 176.870 0.058 0.000 0.964 73 L CA 0.070 54.931 54.840 0.036 0.000 0.839 73 L CB 1.660 43.726 42.059 0.011 0.000 1.276 73 L HN 0.654 nan 8.230 nan 0.000 0.403 74 D N 4.231 124.671 120.400 0.067 0.000 2.708 74 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 74 D C 1.097 177.441 176.300 0.072 0.000 1.146 74 D CA 1.660 55.699 54.000 0.063 0.000 0.662 74 D CB -1.023 39.800 40.800 0.038 0.000 1.059 74 D HN 1.241 nan 8.370 nan 0.000 0.428 75 G N -0.549 108.319 108.800 0.113 0.000 2.166 75 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.260 75 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.260 75 G C 0.369 175.314 174.900 0.074 0.000 0.986 75 G CA 0.747 45.905 45.100 0.096 0.000 0.683 75 G HN 0.539 nan 8.290 nan 0.000 0.527 76 R N 0.212 120.755 120.500 0.072 0.000 2.445 76 R HA 0.716 5.056 4.340 -0.000 0.000 0.308 76 R C 0.551 176.887 176.300 0.060 0.000 0.961 76 R CA 0.313 56.445 56.100 0.053 0.000 0.862 76 R CB 1.300 31.623 30.300 0.038 0.000 1.144 76 R HN 0.567 nan 8.270 nan 0.000 0.447 77 A N 3.281 126.133 122.820 0.053 0.000 2.371 77 A HA 0.581 4.901 4.320 -0.000 0.000 0.257 77 A C -0.228 177.377 177.584 0.036 0.000 1.089 77 A CA 0.065 52.133 52.037 0.052 0.000 0.794 77 A CB 0.479 19.507 19.000 0.048 0.000 1.029 77 A HN 0.781 nan 8.150 nan 0.000 0.488 78 R N -0.712 119.807 120.500 0.031 0.000 2.762 78 R HA 0.580 4.920 4.340 -0.000 0.000 0.271 78 R C 0.741 177.050 176.300 0.016 0.000 1.038 78 R CA -0.251 55.861 56.100 0.021 0.000 0.906 78 R CB 1.106 31.418 30.300 0.019 0.000 1.259 78 R HN 0.981 nan 8.270 nan 0.000 0.457 79 R N -0.563 119.945 120.500 0.013 0.000 1.200 79 R HA -0.221 4.119 4.340 -0.000 0.000 0.019 79 R C -0.071 176.230 176.300 0.001 0.000 0.961 79 R CA 1.948 58.054 56.100 0.010 0.000 1.980 79 R CB -1.888 28.418 30.300 0.009 0.000 0.141 79 R HN 0.429 nan 8.270 nan 0.000 0.730 80 V N -0.067 119.848 119.914 0.001 0.000 2.814 80 V HA 0.067 4.187 4.120 -0.000 0.000 0.307 80 V C -1.447 174.641 176.094 -0.011 0.000 1.089 80 V CA -0.058 62.239 62.300 -0.006 0.000 1.212 80 V CB 0.580 32.404 31.823 0.003 0.000 0.912 80 V HN 0.342 nan 8.190 nan 0.000 0.497 81 P HA -0.219 nan 4.420 nan 0.000 0.217 81 P C 1.649 178.940 177.300 -0.014 0.000 1.151 81 P CA 1.955 65.037 63.100 -0.030 0.000 0.849 81 P CB -0.060 31.607 31.700 -0.055 0.000 0.787 82 Q N -0.768 119.027 119.800 -0.007 0.000 2.472 82 Q HA 0.081 4.421 4.340 -0.000 0.000 0.208 82 Q C 0.502 176.505 176.000 0.005 0.000 0.958 82 Q CA 0.466 56.269 55.803 0.000 0.000 0.932 82 Q CB -0.449 28.290 28.738 0.002 0.000 1.007 82 Q HN 0.062 nan 8.270 nan 0.000 0.508 83 A N 1.286 124.110 122.820 0.007 0.000 2.331 83 A HA 0.471 4.791 4.320 -0.000 0.000 0.283 83 A C -0.134 177.457 177.584 0.011 0.000 1.142 83 A CA -0.596 51.448 52.037 0.012 0.000 0.812 83 A CB 0.993 20.003 19.000 0.016 0.000 1.074 83 A HN 0.127 nan 8.150 nan 0.000 0.497 84 V N 4.372 124.294 119.914 0.012 0.000 2.599 84 V HA 0.132 4.252 4.120 -0.000 0.000 0.300 84 V C 0.534 176.636 176.094 0.013 0.000 1.034 84 V CA 0.560 62.867 62.300 0.012 0.000 1.115 84 V CB 0.422 32.252 31.823 0.012 0.000 0.934 84 V HN 1.047 nan 8.190 nan 0.000 0.485 85 K N 1.453 121.861 120.400 0.012 0.000 3.509 85 K HA -0.134 4.186 4.320 -0.000 0.000 0.302 85 K C 0.530 177.138 176.600 0.014 0.000 1.355 85 K CA 1.078 57.373 56.287 0.014 0.000 0.953 85 K CB -1.959 30.550 32.500 0.015 0.000 1.321 85 K HN 0.979 nan 8.250 nan 0.000 0.461 86 G N 1.100 109.906 108.800 0.010 0.000 2.563 86 G HA2 0.442 4.402 3.960 -0.000 0.000 0.283 86 G HA3 0.442 4.402 3.960 -0.000 0.000 0.283 86 G C 0.278 175.180 174.900 0.002 0.000 1.309 86 G CA -0.282 44.822 45.100 0.007 0.000 1.022 86 G HN 0.310 nan 8.290 nan 0.000 0.501 87 R N -1.307 119.190 120.500 -0.006 0.000 2.649 87 R HA 0.489 4.829 4.340 -0.000 0.000 0.270 87 R C -0.420 175.863 176.300 -0.028 0.000 1.105 87 R CA -0.437 55.655 56.100 -0.014 0.000 1.193 87 R CB 0.406 30.691 30.300 -0.026 0.000 1.120 87 R HN 0.240 nan 8.270 nan 0.000 0.561 88 S N 0.145 115.826 115.700 -0.032 0.000 2.513 88 S HA 0.265 4.735 4.470 -0.000 0.000 0.276 88 S C 1.005 175.552 174.600 -0.088 0.000 1.254 88 S CA -0.198 57.979 58.200 -0.038 0.000 1.053 88 S CB 1.615 64.805 63.200 -0.016 0.000 0.958 88 S HN 0.716 nan 8.310 nan 0.000 0.491 89 A N 3.090 125.834 122.820 -0.126 0.000 1.858 89 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 89 A C 0.690 177.991 177.584 -0.471 0.000 1.190 89 A CA 1.252 53.105 52.037 -0.306 0.000 0.617 89 A CB -0.248 18.572 19.000 -0.300 0.000 0.827 89 A HN 0.844 nan 8.150 nan 0.000 0.443 90 H N -0.656 118.404 119.070 -0.016 0.000 2.429 90 H HA 0.297 4.853 4.556 -0.000 0.000 0.231 90 H C -2.565 172.748 175.328 -0.025 0.000 1.416 90 H CA -1.640 54.394 56.048 -0.023 0.000 1.443 90 H CB 0.061 29.812 29.762 -0.019 0.000 1.591 90 H HN 0.480 nan 8.280 nan 0.000 0.507 91 P HA 0.286 nan 4.420 nan 0.000 0.277 91 P C -2.695 174.593 177.300 -0.021 0.000 1.271 91 P CA -1.538 61.573 63.100 0.018 0.000 0.795 91 P CB 0.587 32.285 31.700 -0.003 0.000 1.101 92 P HA 0.198 nan 4.420 nan 0.000 0.267 92 P C -0.548 176.614 177.300 -0.229 0.000 1.200 92 P CA 0.445 63.416 63.100 -0.215 0.000 0.772 92 P CB 0.309 31.842 31.700 -0.279 0.000 0.855 93 K N 1.034 121.267 120.400 -0.279 0.000 2.427 93 K HA 0.283 4.603 4.320 -0.000 0.000 0.252 93 K C 0.873 177.350 176.600 -0.206 0.000 0.931 93 K CA -0.556 55.617 56.287 -0.190 0.000 0.793 93 K CB 1.534 33.965 32.500 -0.115 0.000 1.211 93 K HN 0.183 nan 8.250 nan 0.000 0.426 94 T N 1.628 116.098 114.554 -0.140 0.000 2.788 94 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 94 T C 0.883 175.542 174.700 -0.069 0.000 1.044 94 T CA 1.686 63.730 62.100 -0.094 0.000 1.139 94 T CB 0.004 68.843 68.868 -0.049 0.000 0.867 94 T HN 0.541 nan 8.240 nan 0.000 0.454 95 E N 1.123 121.285 120.200 -0.063 0.000 2.401 95 E HA 0.033 4.382 4.350 -0.000 0.000 0.199 95 E C 0.916 177.488 176.600 -0.046 0.000 1.023 95 E CA 0.423 56.796 56.400 -0.045 0.000 0.859 95 E CB -0.066 29.609 29.700 -0.041 0.000 0.780 95 E HN 0.377 nan 8.360 nan 0.000 0.523 96 K N 1.865 122.225 120.400 -0.067 0.000 2.401 96 K HA -0.044 4.276 4.320 -0.000 0.000 0.278 96 K C -0.485 176.093 176.600 -0.037 0.000 1.018 96 K CA -0.172 56.079 56.287 -0.059 0.000 0.981 96 K CB 0.465 32.912 32.500 -0.089 0.000 0.933 96 K HN -0.137 nan 8.250 nan 0.000 0.477 97 D N 3.839 124.224 120.400 -0.024 0.000 2.393 97 D HA 0.089 4.729 4.640 -0.000 0.000 0.232 97 D C -0.098 176.200 176.300 -0.003 0.000 1.192 97 D CA -0.111 53.883 54.000 -0.010 0.000 0.882 97 D CB 0.602 41.397 40.800 -0.008 0.000 1.038 97 D HN 0.401 nan 8.370 nan 0.000 0.499 98 R N 1.311 121.816 120.500 0.009 0.000 2.426 98 R HA 0.151 4.491 4.340 -0.000 0.000 0.263 98 R C 0.490 176.804 176.300 0.023 0.000 0.961 98 R CA -0.280 55.834 56.100 0.023 0.000 1.086 98 R CB 0.236 30.566 30.300 0.050 0.000 1.186 98 R HN 0.324 nan 8.270 nan 0.000 0.537 99 S N -0.623 115.085 115.700 0.015 0.000 2.651 99 S HA 0.591 5.061 4.470 -0.000 0.000 0.291 99 S C -0.225 174.381 174.600 0.009 0.000 1.141 99 S CA -0.837 57.370 58.200 0.013 0.000 1.027 99 S CB 1.383 64.590 63.200 0.011 0.000 1.043 99 S HN 0.086 nan 8.310 nan 0.000 0.530 100 L N 1.713 122.941 121.223 0.009 0.000 2.365 100 L HA 0.560 4.900 4.340 -0.000 0.000 0.273 100 L C -0.940 175.933 176.870 0.005 0.000 1.000 100 L CA -0.899 53.945 54.840 0.006 0.000 0.819 100 L CB 1.903 43.966 42.059 0.007 0.000 1.284 100 L HN 0.666 nan 8.230 nan 0.000 0.418 101 D N 2.247 122.648 120.400 0.003 0.000 2.388 101 D HA 0.708 5.348 4.640 -0.000 0.000 0.254 101 D C -0.985 175.316 176.300 0.002 0.000 1.111 101 D CA -0.202 53.799 54.000 0.002 0.000 0.993 101 D CB 1.795 42.596 40.800 0.001 0.000 1.118 101 D HN 0.077 nan 8.370 nan 0.000 0.502 102 L N 1.476 122.699 121.223 0.001 0.000 2.710 102 L HA 0.288 4.628 4.340 -0.000 0.000 0.262 102 L C -1.577 175.293 176.870 -0.000 0.000 0.940 102 L CA -0.597 54.243 54.840 0.000 0.000 0.944 102 L CB 1.326 43.386 42.059 0.001 0.000 1.348 102 L HN 0.201 nan 8.230 nan 0.000 0.425 103 N N 3.020 121.719 118.700 -0.001 0.000 2.293 103 N HA -0.013 4.727 4.740 -0.000 0.000 0.253 103 N C 0.698 176.207 175.510 -0.001 0.000 1.248 103 N CA 0.222 53.271 53.050 -0.001 0.000 0.845 103 N CB 0.591 39.078 38.487 -0.002 0.000 1.073 103 N HN 0.566 nan 8.380 nan 0.000 0.464 104 D N 1.996 122.396 120.400 -0.001 0.000 2.149 104 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 104 D C 1.215 177.513 176.300 -0.003 0.000 0.990 104 D CA 1.344 55.343 54.000 -0.001 0.000 0.839 104 D CB 0.211 41.011 40.800 -0.000 0.000 0.948 104 D HN 0.509 nan 8.370 nan 0.000 0.460 105 K N 0.616 121.014 120.400 -0.003 0.000 2.026 105 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 105 K C 2.129 178.725 176.600 -0.006 0.000 1.048 105 K CA 0.829 57.113 56.287 -0.005 0.000 0.929 105 K CB -0.063 32.435 32.500 -0.004 0.000 0.713 105 K HN 0.106 nan 8.250 nan 0.000 0.439 106 E N 0.578 120.775 120.200 -0.005 0.000 2.110 106 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 106 E C 2.147 178.742 176.600 -0.007 0.000 0.988 106 E CA 0.978 57.375 56.400 -0.006 0.000 0.804 106 E CB 0.138 29.836 29.700 -0.004 0.000 0.745 106 E HN 0.153 nan 8.360 nan 0.000 0.458 107 R N 0.258 120.755 120.500 -0.006 0.000 2.062 107 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 107 R C 2.248 178.542 176.300 -0.010 0.000 1.128 107 R CA 1.550 57.646 56.100 -0.006 0.000 0.960 107 R CB 0.018 30.316 30.300 -0.004 0.000 0.855 107 R HN 0.189 nan 8.270 nan 0.000 0.432 108 Q N 0.365 120.159 119.800 -0.010 0.000 2.084 108 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 108 Q C 2.109 178.096 176.000 -0.021 0.000 0.978 108 Q CA 1.363 57.158 55.803 -0.014 0.000 0.844 108 Q CB -0.195 28.537 28.738 -0.011 0.000 0.898 108 Q HN 0.230 nan 8.270 nan 0.000 0.426 109 L N 0.767 121.979 121.223 -0.018 0.000 2.079 109 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 109 L C 2.059 178.913 176.870 -0.026 0.000 1.081 109 L CA 2.162 56.989 54.840 -0.022 0.000 0.752 109 L CB -0.827 41.223 42.059 -0.016 0.000 0.896 109 L HN 0.138 nan 8.230 nan 0.000 0.433 110 A N -1.354 121.453 122.820 -0.022 0.000 1.897 110 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 110 A C 2.219 179.784 177.584 -0.031 0.000 1.181 110 A CA 1.600 53.623 52.037 -0.022 0.000 0.620 110 A CB -0.939 18.052 19.000 -0.015 0.000 0.821 110 A HN 0.293 nan 8.150 nan 0.000 0.443 111 V N 0.270 120.165 119.914 -0.031 0.000 2.233 111 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 111 V C 2.596 178.648 176.094 -0.069 0.000 1.050 111 V CA 2.408 64.685 62.300 -0.039 0.000 1.010 111 V CB -0.973 30.833 31.823 -0.029 0.000 0.637 111 V HN 0.545 nan 8.190 nan 0.000 0.444 112 R N 0.139 120.593 120.500 -0.076 0.000 2.113 112 R HA -0.216 4.124 4.340 -0.000 0.000 0.244 112 R C 2.673 178.894 176.300 -0.131 0.000 1.142 112 R CA 1.910 57.940 56.100 -0.116 0.000 0.953 112 R CB -0.773 29.477 30.300 -0.083 0.000 0.860 112 R HN 0.490 nan 8.270 nan 0.000 0.438 113 S N -0.049 115.602 115.700 -0.082 0.000 2.382 113 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 113 S C 1.982 176.540 174.600 -0.070 0.000 1.027 113 S CA 1.169 59.330 58.200 -0.067 0.000 0.991 113 S CB -0.120 63.057 63.200 -0.038 0.000 0.823 113 S HN 0.475 nan 8.310 nan 0.000 0.469 114 A N 0.862 123.642 122.820 -0.067 0.000 1.968 114 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 114 A C 2.022 179.557 177.584 -0.081 0.000 1.169 114 A CA 0.999 53.005 52.037 -0.052 0.000 0.638 114 A CB -0.597 18.382 19.000 -0.036 0.000 0.812 114 A HN 0.496 nan 8.150 nan 0.000 0.446 115 L N -0.177 120.950 121.223 -0.160 0.000 1.976 115 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 115 L C 2.943 179.591 176.870 -0.371 0.000 1.071 115 L CA 2.065 56.716 54.840 -0.315 0.000 0.746 115 L CB -1.198 40.544 42.059 -0.529 0.000 0.890 115 L HN 0.383 nan 8.230 nan 0.000 0.432 116 A N -0.855 121.774 122.820 -0.319 0.000 1.986 116 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 116 A C 2.363 179.950 177.584 0.005 0.000 1.171 116 A CA 1.888 53.847 52.037 -0.130 0.000 0.640 116 A CB -0.969 17.984 19.000 -0.079 0.000 0.811 116 A HN 0.474 nan 8.150 nan 0.000 0.451 117 A N -1.381 121.431 122.820 -0.013 0.000 2.121 117 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 117 A C 2.091 179.701 177.584 0.045 0.000 1.154 117 A CA 1.895 53.944 52.037 0.021 0.000 0.679 117 A CB -0.906 18.101 19.000 0.010 0.000 0.795 117 A HN 0.416 nan 8.150 nan 0.000 0.458 118 T N -0.257 114.340 114.554 0.071 0.000 3.055 118 T HA 0.171 4.521 4.350 -0.000 0.000 0.265 118 T C 1.663 176.448 174.700 0.142 0.000 1.111 118 T CA 1.010 63.177 62.100 0.112 0.000 1.118 118 T CB -0.083 68.928 68.868 0.237 0.000 0.909 118 T HN 0.524 nan 8.240 nan 0.000 0.501 119 A N 0.950 123.891 122.820 0.202 0.000 2.345 119 A HA 0.180 4.500 4.320 -0.000 0.000 0.225 119 A C 0.686 178.312 177.584 0.071 0.000 1.243 119 A CA -0.148 51.973 52.037 0.140 0.000 0.875 119 A CB 0.131 19.268 19.000 0.229 0.000 0.929 119 A HN 0.254 nan 8.150 nan 0.000 0.502 120 D N 0.297 120.736 120.400 0.065 0.000 2.477 120 D HA 0.517 5.157 4.640 -0.000 0.000 0.239 120 D C 1.159 177.506 176.300 0.078 0.000 1.102 120 D CA 0.311 54.349 54.000 0.062 0.000 0.901 120 D CB 1.040 41.876 40.800 0.060 0.000 1.026 120 D HN 0.078 nan 8.370 nan 0.000 0.515 121 A N 3.860 126.739 122.820 0.099 0.000 1.997 121 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 121 A C 1.689 179.424 177.584 0.251 0.000 1.172 121 A CA 1.534 53.697 52.037 0.211 0.000 0.645 121 A CB -0.112 19.038 19.000 0.250 0.000 0.813 121 A HN 0.577 nan 8.150 nan 0.000 0.454 122 D N -0.173 120.313 120.400 0.143 0.000 2.097 122 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 122 D C 2.046 178.417 176.300 0.119 0.000 0.984 122 D CA 1.113 55.180 54.000 0.111 0.000 0.826 122 D CB -0.313 40.528 40.800 0.068 0.000 0.973 122 D HN 0.468 nan 8.370 nan 0.000 0.460 123 L N 0.885 122.170 121.223 0.103 0.000 1.970 123 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 123 L C 2.727 179.679 176.870 0.137 0.000 1.071 123 L CA 0.868 55.764 54.840 0.095 0.000 0.751 123 L CB -0.540 41.561 42.059 0.070 0.000 0.889 123 L HN -0.079 nan 8.230 nan 0.000 0.432 124 V N 0.265 120.265 119.914 0.143 0.000 2.313 124 V HA -0.399 3.721 4.120 -0.000 0.000 0.253 124 V C 2.668 178.989 176.094 0.378 0.000 1.070 124 V CA 2.128 64.528 62.300 0.166 0.000 1.057 124 V CB -1.056 30.740 31.823 -0.045 0.000 0.653 124 V HN 0.569 nan 8.190 nan 0.000 0.450 125 A N -0.900 122.177 122.820 0.428 0.000 2.014 125 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 125 A C 1.986 179.670 177.584 0.167 0.000 1.163 125 A CA 1.676 53.905 52.037 0.321 0.000 0.652 125 A CB -0.464 18.598 19.000 0.103 0.000 0.808 125 A HN 0.538 nan 8.150 nan 0.000 0.449 126 D N -0.561 119.922 120.400 0.137 0.000 2.123 126 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 126 D C 2.059 178.405 176.300 0.077 0.000 0.976 126 D CA 0.936 54.985 54.000 0.082 0.000 0.831 126 D CB -0.296 40.544 40.800 0.067 0.000 0.974 126 D HN 0.448 nan 8.370 nan 0.000 0.469 127 R N -0.446 120.122 120.500 0.113 0.000 2.159 127 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 127 R C 1.215 177.515 176.300 0.000 0.000 1.131 127 R CA 1.693 57.843 56.100 0.082 0.000 0.982 127 R CB 0.082 30.483 30.300 0.169 0.000 0.868 127 R HN 0.330 nan 8.270 nan 0.000 0.453 128 G N -1.532 107.292 108.800 0.040 0.000 2.421 128 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.188 128 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.188 128 G C -0.594 174.292 174.900 -0.024 0.000 1.001 128 G CA -0.052 45.024 45.100 -0.041 0.000 0.693 128 G HN 0.474 nan 8.290 nan 0.000 0.479 129 H N 1.775 120.921 119.070 0.128 0.000 2.972 129 H HA 0.431 4.987 4.556 -0.000 0.000 0.343 129 H C 0.029 175.521 175.328 0.273 0.000 1.054 129 H CA 0.577 56.727 56.048 0.170 0.000 1.412 129 H CB 0.677 30.519 29.762 0.132 0.000 1.385 129 H HN 0.061 nan 8.280 nan 0.000 0.600 130 E N 4.062 124.439 120.200 0.295 0.000 1.993 130 E HA 0.153 4.503 4.350 -0.000 0.000 0.271 130 E C -0.844 175.901 176.600 0.241 0.000 1.008 130 E CA -0.351 56.149 56.400 0.167 0.000 0.814 130 E CB 0.024 29.760 29.700 0.061 0.000 1.098 130 E HN 0.484 nan 8.360 nan 0.000 0.407 131 F N -0.761 119.201 119.950 0.020 0.000 2.576 131 F HA 0.521 5.048 4.527 -0.000 0.000 0.313 131 F C 0.245 176.045 175.800 -0.000 0.000 1.078 131 F CA -1.021 56.980 58.000 0.001 0.000 0.921 131 F CB 1.534 40.523 39.000 -0.019 0.000 1.232 131 F HN -0.116 nan 8.300 nan 0.000 0.459 132 D N 1.769 122.181 120.400 0.021 0.000 2.525 132 D HA 0.092 4.732 4.640 -0.000 0.000 0.229 132 D C 0.236 176.545 176.300 0.015 0.000 1.202 132 D CA 0.094 54.060 54.000 -0.056 0.000 0.828 132 D CB 0.456 41.246 40.800 -0.018 0.000 1.008 132 D HN 0.564 nan 8.370 nan 0.000 0.493 133 R N 0.576 121.160 120.500 0.140 0.000 2.606 133 R HA 0.178 4.518 4.340 -0.000 0.000 0.249 133 R C 0.042 176.449 176.300 0.179 0.000 1.127 133 R CA -0.369 55.831 56.100 0.168 0.000 1.133 133 R CB 1.398 31.817 30.300 0.198 0.000 1.243 133 R HN -0.238 nan 8.270 nan 0.000 0.558 134 D N -0.270 120.212 120.400 0.138 0.000 2.929 134 D HA 0.036 4.676 4.640 -0.000 0.000 0.291 134 D C -0.392 175.979 176.300 0.119 0.000 1.086 134 D CA 0.505 54.578 54.000 0.120 0.000 0.971 134 D CB 0.374 41.217 40.800 0.071 0.000 1.275 134 D HN 0.490 nan 8.370 nan 0.000 0.469 135 E N 0.955 121.205 120.200 0.083 0.000 2.354 135 E HA 0.420 4.770 4.350 -0.000 0.000 0.269 135 E C -0.622 175.982 176.600 0.007 0.000 1.036 135 E CA -0.092 56.336 56.400 0.048 0.000 0.876 135 E CB 2.484 32.219 29.700 0.059 0.000 1.009 135 E HN -0.207 nan 8.360 nan 0.000 0.416 136 V N 3.526 123.425 119.914 -0.026 0.000 3.000 136 V HA 0.312 4.432 4.120 -0.000 0.000 0.300 136 V C -2.380 173.670 176.094 -0.074 0.000 1.251 136 V CA -1.738 60.510 62.300 -0.087 0.000 0.972 136 V CB 2.545 34.281 31.823 -0.144 0.000 1.065 136 V HN 0.633 nan 8.190 nan 0.000 0.431 137 P HA 0.233 nan 4.420 nan 0.000 0.275 137 P C -0.712 176.547 177.300 -0.070 0.000 1.266 137 P CA -0.049 63.028 63.100 -0.039 0.000 0.793 137 P CB 0.939 32.748 31.700 0.181 0.000 1.074 138 V N 1.192 121.054 119.914 -0.087 0.000 2.432 138 V HA 0.123 4.243 4.120 -0.000 0.000 0.271 138 V C 0.611 176.688 176.094 -0.028 0.000 1.046 138 V CA -0.321 61.908 62.300 -0.118 0.000 0.945 138 V CB 1.085 32.771 31.823 -0.229 0.000 0.992 138 V HN 0.225 nan 8.190 nan 0.000 0.471 139 V N 6.254 126.184 119.914 0.026 0.000 2.472 139 V HA 0.601 4.721 4.120 -0.000 0.000 0.290 139 V C -0.029 176.125 176.094 0.101 0.000 1.037 139 V CA -0.327 62.010 62.300 0.062 0.000 0.908 139 V CB 1.933 33.771 31.823 0.025 0.000 0.985 139 V HN 0.625 nan 8.190 nan 0.000 0.454 140 V N 2.650 122.602 119.914 0.062 0.000 3.040 140 V HA 0.526 4.646 4.120 -0.000 0.000 0.312 140 V C 0.141 176.295 176.094 0.101 0.000 1.115 140 V CA -0.743 61.602 62.300 0.076 0.000 0.998 140 V CB 2.607 34.409 31.823 -0.035 0.000 1.042 140 V HN 0.981 nan 8.190 nan 0.000 0.433 141 S N 0.490 116.262 115.700 0.120 0.000 2.568 141 S HA 0.052 4.522 4.470 -0.000 0.000 0.282 141 S C 0.589 175.278 174.600 0.148 0.000 1.338 141 S CA -0.182 58.085 58.200 0.112 0.000 1.045 141 S CB 0.418 63.677 63.200 0.098 0.000 0.873 141 S HN 0.735 nan 8.310 nan 0.000 0.516 142 D N 1.126 121.598 120.400 0.120 0.000 2.411 142 D HA -0.075 4.565 4.640 -0.000 0.000 0.226 142 D C 0.456 176.835 176.300 0.131 0.000 0.988 142 D CA 0.704 54.783 54.000 0.131 0.000 0.938 142 D CB -0.173 40.681 40.800 0.090 0.000 0.883 142 D HN 0.615 nan 8.370 nan 0.000 0.525 143 D N -0.248 120.231 120.400 0.130 0.000 2.347 143 D HA -0.091 4.549 4.640 -0.000 0.000 0.215 143 D C 1.664 178.035 176.300 0.118 0.000 0.976 143 D CA -0.049 54.010 54.000 0.098 0.000 0.884 143 D CB -0.213 40.636 40.800 0.080 0.000 0.915 143 D HN 0.226 nan 8.370 nan 0.000 0.526 144 F N 2.396 122.373 119.950 0.045 0.000 2.161 144 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 144 F C 1.934 177.750 175.800 0.027 0.000 1.089 144 F CA 1.310 59.338 58.000 0.046 0.000 1.282 144 F CB 0.010 39.056 39.000 0.078 0.000 1.010 144 F HN -0.138 nan 8.300 nan 0.000 0.485 145 E N -0.328 119.879 120.200 0.012 0.000 2.401 145 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 145 E C 0.991 177.509 176.600 -0.137 0.000 1.023 145 E CA 0.995 57.344 56.400 -0.085 0.000 0.859 145 E CB -0.238 29.483 29.700 0.035 0.000 0.780 145 E HN 0.551 nan 8.360 nan 0.000 0.523 146 D N -0.023 120.307 120.400 -0.117 0.000 2.349 146 D HA 0.081 4.721 4.640 -0.000 0.000 0.214 146 D C 0.723 176.943 176.300 -0.133 0.000 1.063 146 D CA 0.077 54.019 54.000 -0.097 0.000 0.847 146 D CB 0.480 41.254 40.800 -0.043 0.000 0.933 146 D HN 0.114 nan 8.370 nan 0.000 0.513 147 L N 0.263 121.353 121.223 -0.222 0.000 2.476 147 L HA 0.068 4.408 4.340 -0.000 0.000 0.264 147 L C 1.478 178.231 176.870 -0.195 0.000 1.224 147 L CA -0.209 54.504 54.840 -0.211 0.000 0.821 147 L CB 1.175 43.051 42.059 -0.304 0.000 1.101 147 L HN -0.208 nan 8.230 nan 0.000 0.488 148 V N -1.571 118.257 119.914 -0.144 0.000 3.141 148 V HA 0.094 4.214 4.120 -0.000 0.000 0.225 148 V C 0.241 176.270 176.094 -0.108 0.000 1.352 148 V CA 0.107 62.335 62.300 -0.120 0.000 1.316 148 V CB 0.466 32.240 31.823 -0.082 0.000 1.126 148 V HN 0.565 nan 8.190 nan 0.000 0.493 149 K N 1.387 121.734 120.400 -0.088 0.000 2.276 149 K HA 0.322 4.642 4.320 -0.000 0.000 0.283 149 K C 1.069 177.624 176.600 -0.076 0.000 1.044 149 K CA 0.076 56.322 56.287 -0.069 0.000 0.944 149 K CB 1.263 33.735 32.500 -0.048 0.000 1.012 149 K HN 0.168 nan 8.250 nan 0.000 0.472 150 T N 2.248 116.762 114.554 -0.067 0.000 2.746 150 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 150 T C 1.634 176.315 174.700 -0.032 0.000 1.039 150 T CA 1.337 63.399 62.100 -0.062 0.000 1.142 150 T CB 0.092 68.931 68.868 -0.047 0.000 0.866 150 T HN 0.469 nan 8.240 nan 0.000 0.444 151 Q N 0.758 120.544 119.800 -0.024 0.000 2.181 151 Q HA -0.162 4.178 4.340 -0.000 0.000 0.205 151 Q C 2.207 178.201 176.000 -0.011 0.000 0.980 151 Q CA 1.213 57.007 55.803 -0.014 0.000 0.862 151 Q CB -0.264 28.464 28.738 -0.017 0.000 0.905 151 Q HN 0.649 nan 8.270 nan 0.000 0.429 152 E N -0.026 120.165 120.200 -0.016 0.000 2.150 152 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 152 E C 1.997 178.616 176.600 0.031 0.000 0.985 152 E CA 0.857 57.256 56.400 -0.003 0.000 0.814 152 E CB 0.235 29.923 29.700 -0.020 0.000 0.752 152 E HN 0.105 nan 8.360 nan 0.000 0.466 153 V N 0.257 120.188 119.914 0.029 0.000 2.667 153 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 153 V C 2.155 178.322 176.094 0.120 0.000 1.065 153 V CA 0.861 63.227 62.300 0.111 0.000 1.083 153 V CB -0.044 31.811 31.823 0.053 0.000 0.692 153 V HN 0.140 nan 8.190 nan 0.000 0.468 154 V N -0.181 119.769 119.914 0.061 0.000 2.307 154 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 154 V C 2.591 178.671 176.094 -0.023 0.000 1.045 154 V CA 2.338 64.656 62.300 0.030 0.000 1.024 154 V CB -0.677 31.125 31.823 -0.033 0.000 0.651 154 V HN 0.547 nan 8.190 nan 0.000 0.449 155 S N 0.123 115.814 115.700 -0.014 0.000 2.359 155 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 155 S C 1.927 176.541 174.600 0.023 0.000 1.039 155 S CA 2.021 60.213 58.200 -0.013 0.000 1.042 155 S CB -0.544 62.658 63.200 0.002 0.000 0.915 155 S HN 0.439 nan 8.310 nan 0.000 0.439 156 L N 1.929 123.193 121.223 0.068 0.000 2.043 156 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 156 L C 1.955 178.870 176.870 0.075 0.000 1.075 156 L CA 1.677 56.572 54.840 0.092 0.000 0.752 156 L CB -0.820 41.336 42.059 0.161 0.000 0.891 156 L HN 0.319 nan 8.230 nan 0.000 0.432 157 L N -0.908 120.379 121.223 0.107 0.000 2.056 157 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 157 L C 2.511 179.437 176.870 0.094 0.000 1.078 157 L CA 1.453 56.364 54.840 0.119 0.000 0.749 157 L CB -0.596 41.601 42.059 0.230 0.000 0.901 157 L HN 0.359 nan 8.230 nan 0.000 0.433 158 E N 0.330 120.557 120.200 0.045 0.000 2.106 158 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 158 E C 2.184 178.798 176.600 0.024 0.000 0.984 158 E CA 1.086 57.496 56.400 0.017 0.000 0.806 158 E CB -0.164 29.483 29.700 -0.088 0.000 0.750 158 E HN 0.475 nan 8.360 nan 0.000 0.458 159 A N 0.672 123.504 122.820 0.019 0.000 2.216 159 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 159 A C 1.746 179.334 177.584 0.006 0.000 1.160 159 A CA 0.733 52.785 52.037 0.023 0.000 0.725 159 A CB -0.147 18.876 19.000 0.038 0.000 0.784 159 A HN 0.143 nan 8.150 nan 0.000 0.472 160 L N -0.822 120.391 121.223 -0.016 0.000 2.857 160 L HA 0.137 4.477 4.340 -0.000 0.000 0.249 160 L C -0.494 176.352 176.870 -0.040 0.000 1.172 160 L CA -0.157 54.629 54.840 -0.090 0.000 0.980 160 L CB -0.089 41.869 42.059 -0.167 0.000 1.299 160 L HN 0.266 nan 8.230 nan 0.000 0.535 161 D N 0.289 120.701 120.400 0.020 0.000 2.708 161 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 161 D C 0.825 177.177 176.300 0.087 0.000 1.146 161 D CA 0.604 54.637 54.000 0.055 0.000 0.662 161 D CB -1.157 39.669 40.800 0.042 0.000 1.059 161 D HN 0.178 nan 8.370 nan 0.000 0.428 162 V N -0.701 119.268 119.914 0.091 0.000 3.451 162 V HA -0.036 4.083 4.120 -0.000 0.000 0.288 162 V C 1.714 177.883 176.094 0.124 0.000 1.502 162 V CA 0.426 62.784 62.300 0.096 0.000 1.026 162 V CB 0.441 32.261 31.823 -0.005 0.000 0.840 162 V HN 0.320 nan 8.190 nan 0.000 0.437 163 H N 1.391 120.495 119.070 0.057 0.000 2.456 163 H HA -0.027 4.529 4.556 -0.000 0.000 0.296 163 H C 2.078 177.448 175.328 0.070 0.000 1.079 163 H CA 1.738 57.826 56.048 0.066 0.000 1.322 163 H CB 0.150 29.946 29.762 0.056 0.000 1.388 163 H HN 0.415 nan 8.280 nan 0.000 0.538 164 A N 0.248 123.088 122.820 0.033 0.000 1.997 164 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 164 A C 2.159 179.711 177.584 -0.053 0.000 1.172 164 A CA 2.084 54.111 52.037 -0.016 0.000 0.645 164 A CB -0.657 18.369 19.000 0.044 0.000 0.813 164 A HN 0.601 nan 8.150 nan 0.000 0.454 165 D N -0.285 120.111 120.400 -0.006 0.000 2.144 165 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 165 D C 1.715 177.991 176.300 -0.041 0.000 0.978 165 D CA 1.137 55.155 54.000 0.029 0.000 0.833 165 D CB -0.209 40.654 40.800 0.106 0.000 0.961 165 D HN 0.522 nan 8.370 nan 0.000 0.470 166 I N 0.412 120.896 120.570 -0.143 0.000 2.394 166 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 166 I C 1.518 177.533 176.117 -0.170 0.000 1.136 166 I CA 0.887 62.095 61.300 -0.154 0.000 1.425 166 I CB -0.188 37.678 38.000 -0.224 0.000 1.079 166 I HN -0.053 nan 8.210 nan 0.000 0.425 167 D N 0.487 120.739 120.400 -0.246 0.000 2.219 167 D HA -0.158 4.482 4.640 -0.000 0.000 0.205 167 D C 2.167 178.434 176.300 -0.056 0.000 0.970 167 D CA 0.810 54.736 54.000 -0.124 0.000 0.851 167 D CB -0.181 40.563 40.800 -0.094 0.000 0.943 167 D HN 0.258 nan 8.370 nan 0.000 0.488 168 R N 0.604 121.074 120.500 -0.050 0.000 2.062 168 R HA 0.005 4.344 4.340 -0.000 0.000 0.231 168 R C 1.829 178.117 176.300 -0.020 0.000 1.136 168 R CA 1.336 57.421 56.100 -0.025 0.000 0.948 168 R CB -0.152 30.138 30.300 -0.017 0.000 0.845 168 R HN 0.056 nan 8.270 nan 0.000 0.430 169 A N 0.413 123.223 122.820 -0.018 0.000 2.239 169 A HA -0.084 4.236 4.320 -0.000 0.000 0.209 169 A C 0.693 178.275 177.584 -0.005 0.000 1.171 169 A CA 0.869 52.903 52.037 -0.006 0.000 0.768 169 A CB -0.201 18.804 19.000 0.009 0.000 0.790 169 A HN 0.382 nan 8.150 nan 0.000 0.478 170 D N 0.885 121.278 120.400 -0.011 0.000 3.060 170 D HA 0.187 4.827 4.640 -0.000 0.000 0.245 170 D C -0.508 175.793 176.300 0.001 0.000 1.274 170 D CA 0.121 54.118 54.000 -0.005 0.000 0.864 170 D CB -0.394 40.403 40.800 -0.006 0.000 1.073 170 D HN 0.527 nan 8.370 nan 0.000 0.473 171 E N -0.170 120.034 120.200 0.006 0.000 2.317 171 E HA 0.211 4.561 4.350 -0.000 0.000 0.270 171 E C -0.606 176.012 176.600 0.031 0.000 0.899 171 E CA -0.716 55.694 56.400 0.017 0.000 0.814 171 E CB 1.400 31.108 29.700 0.014 0.000 1.296 171 E HN 0.159 nan 8.360 nan 0.000 0.404 172 T N 0.291 114.876 114.554 0.052 0.000 2.909 172 T HA 0.398 4.748 4.350 -0.000 0.000 0.286 172 T C -0.125 174.657 174.700 0.138 0.000 1.002 172 T CA -0.860 61.301 62.100 0.101 0.000 1.074 172 T CB 1.600 70.536 68.868 0.114 0.000 0.984 172 T HN 0.297 nan 8.240 nan 0.000 0.495 173 K N 3.002 123.483 120.400 0.135 0.000 2.206 173 K HA 0.473 4.793 4.320 -0.000 0.000 0.264 173 K C -0.874 175.760 176.600 0.057 0.000 0.967 173 K CA -0.908 55.427 56.287 0.079 0.000 0.844 173 K CB 1.008 33.531 32.500 0.039 0.000 1.099 173 K HN 0.710 nan 8.250 nan 0.000 0.441 174 I N 5.415 125.968 120.570 -0.028 0.000 2.287 174 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 174 I C 0.036 176.080 176.117 -0.121 0.000 1.069 174 I CA -0.504 60.685 61.300 -0.185 0.000 1.237 174 I CB 0.877 38.750 38.000 -0.211 0.000 1.418 174 I HN 0.512 nan 8.210 nan 0.000 0.481 175 K N 4.456 124.787 120.400 -0.114 0.000 2.469 175 K HA 0.277 4.597 4.320 -0.000 0.000 0.274 175 K C 0.251 176.808 176.600 -0.072 0.000 0.983 175 K CA -0.243 56.000 56.287 -0.072 0.000 0.974 175 K CB 0.528 32.993 32.500 -0.058 0.000 0.913 175 K HN 0.644 nan 8.250 nan 0.000 0.493 176 A N 1.634 124.425 122.820 -0.048 0.000 2.327 176 A HA 0.667 4.987 4.320 -0.000 0.000 0.283 176 A C 0.428 177.988 177.584 -0.039 0.000 1.127 176 A CA 0.394 52.406 52.037 -0.042 0.000 0.810 176 A CB 0.411 19.393 19.000 -0.030 0.000 1.066 176 A HN 0.816 nan 8.150 nan 0.000 0.492 177 G N 0.397 109.174 108.800 -0.038 0.000 2.541 177 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 177 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 177 G C 0.046 174.923 174.900 -0.038 0.000 1.286 177 G CA -0.092 44.989 45.100 -0.033 0.000 0.894 177 G HN 0.740 nan 8.290 nan 0.000 0.575 178 Q N 0.010 119.790 119.800 -0.032 0.000 2.515 178 Q HA 0.068 4.408 4.340 -0.000 0.000 0.212 178 Q C 2.477 178.455 176.000 -0.037 0.000 0.970 178 Q CA 0.924 56.707 55.803 -0.033 0.000 0.941 178 Q CB -0.052 28.670 28.738 -0.027 0.000 0.998 178 Q HN 0.922 nan 8.270 nan 0.000 0.518 179 G N 0.723 109.499 108.800 -0.040 0.000 2.442 179 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 179 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 179 G C 1.412 176.287 174.900 -0.042 0.000 1.141 179 G CA 1.079 46.155 45.100 -0.040 0.000 0.763 179 G HN 0.400 nan 8.290 nan 0.000 0.554 180 S N 1.170 116.837 115.700 -0.054 0.000 2.372 180 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 180 S C 2.662 177.238 174.600 -0.041 0.000 1.044 180 S CA 1.923 60.085 58.200 -0.064 0.000 1.050 180 S CB -0.571 62.579 63.200 -0.083 0.000 0.901 180 S HN 0.686 nan 8.310 nan 0.000 0.447 181 A N 0.923 123.722 122.820 -0.035 0.000 2.186 181 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 181 A C 2.022 179.594 177.584 -0.020 0.000 1.159 181 A CA 1.147 53.169 52.037 -0.025 0.000 0.680 181 A CB -0.371 18.615 19.000 -0.023 0.000 0.787 181 A HN 0.697 nan 8.150 nan 0.000 0.467 182 R N -1.931 118.555 120.500 -0.023 0.000 2.509 182 R HA 0.320 4.660 4.340 -0.000 0.000 0.300 182 R C 1.020 177.314 176.300 -0.011 0.000 0.985 182 R CA 0.450 56.538 56.100 -0.020 0.000 1.092 182 R CB 0.303 30.584 30.300 -0.031 0.000 1.237 182 R HN 0.581 nan 8.270 nan 0.000 0.546 183 G N 1.934 110.732 108.800 -0.004 0.000 2.176 183 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.232 183 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.232 183 G C 0.438 175.353 174.900 0.025 0.000 0.986 183 G CA -0.372 44.737 45.100 0.015 0.000 0.643 183 G HN 0.312 nan 8.290 nan 0.000 0.522 184 R N 0.309 120.812 120.500 0.005 0.000 3.311 184 R HA 0.338 4.678 4.340 -0.000 0.000 0.332 184 R C 1.626 177.916 176.300 -0.017 0.000 1.317 184 R CA 0.085 56.191 56.100 0.010 0.000 1.192 184 R CB 0.383 30.679 30.300 -0.005 0.000 1.454 184 R HN 0.337 nan 8.270 nan 0.000 0.605 185 K N 0.432 120.810 120.400 -0.036 0.000 2.057 185 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 185 K C -0.179 176.241 176.600 -0.299 0.000 1.050 185 K CA 1.322 57.486 56.287 -0.205 0.000 0.935 185 K CB 0.211 32.524 32.500 -0.312 0.000 0.715 185 K HN 0.105 nan 8.250 nan 0.000 0.439 186 Y N -0.255 120.042 120.300 -0.006 0.000 2.568 186 Y HA 0.370 4.919 4.550 -0.000 0.000 0.327 186 Y C 0.007 175.904 175.900 -0.005 0.000 1.163 186 Y CA -0.963 57.135 58.100 -0.005 0.000 1.219 186 Y CB 1.363 39.821 38.460 -0.003 0.000 1.308 186 Y HN 0.022 nan 8.280 nan 0.000 0.503 187 R N 0.695 121.306 120.500 0.185 0.000 2.692 187 R HA 0.755 5.095 4.340 -0.000 0.000 0.269 187 R C -1.946 174.404 176.300 0.084 0.000 1.030 187 R CA -1.031 55.126 56.100 0.095 0.000 0.882 187 R CB 1.847 32.177 30.300 0.050 0.000 1.250 187 R HN 0.842 nan 8.270 nan 0.000 0.465 188 R N 0.937 121.467 120.500 0.049 0.000 2.664 188 R HA 0.550 4.890 4.340 -0.000 0.000 0.266 188 R C -2.863 173.446 176.300 0.015 0.000 1.046 188 R CA -1.904 54.216 56.100 0.033 0.000 0.885 188 R CB 1.337 31.655 30.300 0.030 0.000 1.254 188 R HN 0.530 nan 8.270 nan 0.000 0.465 189 P HA 0.066 nan 4.420 nan 0.000 0.267 189 P C -0.919 176.377 177.300 -0.007 0.000 1.201 189 P CA -0.033 63.056 63.100 -0.018 0.000 0.775 189 P CB 0.633 32.314 31.700 -0.032 0.000 0.854 190 A N 1.998 124.807 122.820 -0.018 0.000 2.289 190 A HA 0.499 4.819 4.320 -0.000 0.000 0.298 190 A C 0.904 178.524 177.584 0.060 0.000 1.208 190 A CA 0.026 52.078 52.037 0.025 0.000 0.845 190 A CB -0.026 18.998 19.000 0.039 0.000 1.125 190 A HN 0.584 nan 8.150 nan 0.000 0.517 191 S N 3.430 119.191 115.700 0.102 0.000 3.997 191 S HA 0.585 5.055 4.470 -0.000 0.000 0.204 191 S C 0.409 175.086 174.600 0.128 0.000 1.001 191 S CA -0.432 57.861 58.200 0.155 0.000 1.662 191 S CB -0.534 62.725 63.200 0.098 0.000 0.765 191 S HN 0.558 nan 8.310 nan 0.000 0.681 192 I N 1.820 122.404 120.570 0.023 0.000 2.581 192 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 192 I C -0.700 175.284 176.117 -0.221 0.000 1.047 192 I CA -0.536 60.634 61.300 -0.217 0.000 1.374 192 I CB 1.012 38.749 38.000 -0.438 0.000 1.423 192 I HN 0.381 nan 8.210 nan 0.000 0.549 193 L N 7.053 128.046 121.223 -0.384 0.000 2.298 193 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 193 L C -1.233 175.367 176.870 -0.450 0.000 1.013 193 L CA 0.117 54.807 54.840 -0.250 0.000 0.824 193 L CB 0.589 42.517 42.059 -0.219 0.000 1.221 193 L HN 0.203 nan 8.230 nan 0.000 0.418 194 F N 5.211 125.085 119.950 -0.128 0.000 2.391 194 F HA 0.462 4.989 4.527 -0.000 0.000 0.359 194 F C 0.128 175.845 175.800 -0.139 0.000 1.122 194 F CA -0.718 57.202 58.000 -0.133 0.000 1.120 194 F CB 1.371 40.395 39.000 0.040 0.000 1.142 194 F HN 0.097 nan 8.300 nan 0.000 0.483 195 V N 3.619 123.433 119.914 -0.166 0.000 2.294 195 V HA 0.323 4.443 4.120 -0.000 0.000 0.272 195 V C 0.335 176.445 176.094 0.028 0.000 1.027 195 V CA -0.605 61.603 62.300 -0.153 0.000 0.823 195 V CB 0.580 32.112 31.823 -0.484 0.000 1.030 195 V HN 0.917 nan 8.190 nan 0.000 0.457 196 T N 1.073 115.698 114.554 0.120 0.000 2.902 196 T HA 0.407 4.757 4.350 -0.000 0.000 0.287 196 T C 0.973 175.749 174.700 0.127 0.000 1.048 196 T CA 0.217 62.419 62.100 0.169 0.000 0.941 196 T CB 1.812 70.800 68.868 0.199 0.000 1.432 196 T HN 0.385 nan 8.240 nan 0.000 0.586 197 S N -1.482 114.288 115.700 0.117 0.000 2.741 197 S HA 0.134 4.604 4.470 -0.000 0.000 0.245 197 S C 1.097 175.737 174.600 0.067 0.000 1.083 197 S CA 0.058 58.313 58.200 0.092 0.000 0.873 197 S CB -0.214 63.042 63.200 0.093 0.000 0.814 197 S HN 0.662 nan 8.310 nan 0.000 0.476 198 D N 1.353 121.788 120.400 0.059 0.000 2.214 198 D HA 0.181 4.821 4.640 -0.000 0.000 0.217 198 D C 0.153 176.472 176.300 0.031 0.000 0.973 198 D CA 0.902 54.925 54.000 0.039 0.000 0.880 198 D CB 0.197 41.015 40.800 0.031 0.000 1.031 198 D HN 0.564 nan 8.370 nan 0.000 0.468 199 E N 0.126 120.343 120.200 0.029 0.000 2.383 199 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 199 E C -2.749 173.865 176.600 0.023 0.000 0.918 199 E CA -2.029 54.382 56.400 0.018 0.000 0.764 199 E CB 2.393 32.093 29.700 0.000 0.000 1.252 199 E HN -0.196 nan 8.360 nan 0.000 0.449 200 P HA -0.071 nan 4.420 nan 0.000 0.267 200 P C -0.405 176.895 177.300 0.000 0.000 1.200 200 P CA -0.017 63.101 63.100 0.030 0.000 0.772 200 P CB 0.516 32.228 31.700 0.020 0.000 0.855 201 S N 1.670 117.375 115.700 0.009 0.000 2.437 201 S HA 0.028 4.498 4.470 -0.000 0.000 0.304 201 S C 1.119 175.642 174.600 -0.128 0.000 1.167 201 S CA -0.075 58.069 58.200 -0.093 0.000 1.106 201 S CB -0.920 62.224 63.200 -0.094 0.000 1.099 201 S HN 0.375 nan 8.310 nan 0.000 0.524 202 T N 4.944 119.424 114.554 -0.124 0.000 2.833 202 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 202 T C 2.100 176.716 174.700 -0.140 0.000 1.054 202 T CA 1.352 63.388 62.100 -0.107 0.000 1.135 202 T CB -0.354 68.461 68.868 -0.089 0.000 0.869 202 T HN 0.763 nan 8.240 nan 0.000 0.466 203 A N 1.154 123.853 122.820 -0.201 0.000 1.930 203 A HA 0.322 4.641 4.320 -0.000 0.000 0.217 203 A C 2.530 179.973 177.584 -0.235 0.000 1.175 203 A CA 1.532 53.439 52.037 -0.217 0.000 0.627 203 A CB -0.754 18.075 19.000 -0.285 0.000 0.815 203 A HN 0.519 nan 8.150 nan 0.000 0.443 204 A N 0.409 123.034 122.820 -0.325 0.000 1.997 204 A HA 0.044 4.363 4.320 -0.000 0.000 0.212 204 A C 2.096 179.500 177.584 -0.300 0.000 1.178 204 A CA 0.909 52.662 52.037 -0.473 0.000 0.698 204 A CB -0.426 17.905 19.000 -1.115 0.000 0.842 204 A HN 0.645 nan 8.150 nan 0.000 0.458 205 R N 0.171 120.563 120.500 -0.182 0.000 2.154 205 R HA -0.211 4.129 4.340 -0.000 0.000 0.248 205 R C 1.332 177.607 176.300 -0.041 0.000 1.155 205 R CA 2.114 58.170 56.100 -0.073 0.000 0.979 205 R CB -0.701 29.571 30.300 -0.047 0.000 0.869 205 R HN 0.420 nan 8.270 nan 0.000 0.452 206 N N 0.048 118.715 118.700 -0.055 0.000 2.398 206 N HA 0.119 4.859 4.740 -0.000 0.000 0.188 206 N C -0.209 175.295 175.510 -0.010 0.000 1.122 206 N CA -0.081 52.951 53.050 -0.029 0.000 0.866 206 N CB 0.172 38.638 38.487 -0.034 0.000 0.970 206 N HN 0.158 nan 8.380 nan 0.000 0.462 207 L N 1.118 122.338 121.223 -0.004 0.000 2.456 207 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 207 L C 0.647 177.548 176.870 0.051 0.000 1.189 207 L CA -0.772 54.092 54.840 0.039 0.000 0.846 207 L CB 0.347 42.453 42.059 0.078 0.000 1.111 207 L HN 0.095 nan 8.230 nan 0.000 0.475 208 A N 2.895 125.740 122.820 0.042 0.000 2.580 208 A HA 0.301 4.621 4.320 -0.000 0.000 0.244 208 A C 1.405 179.017 177.584 0.046 0.000 1.045 208 A CA 0.593 52.647 52.037 0.028 0.000 0.761 208 A CB -0.509 18.498 19.000 0.013 0.000 0.962 208 A HN 1.188 nan 8.150 nan 0.000 0.512 209 G N 1.185 110.009 108.800 0.041 0.000 2.205 209 G HA2 0.050 4.010 3.960 -0.000 0.000 0.269 209 G HA3 0.050 4.010 3.960 -0.000 0.000 0.269 209 G C 0.700 175.650 174.900 0.085 0.000 0.977 209 G CA 0.915 46.047 45.100 0.052 0.000 0.652 209 G HN 2.281 nan 8.290 nan 0.000 0.539 210 A N -0.364 122.525 122.820 0.116 0.000 2.386 210 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 210 A C 0.116 177.790 177.584 0.151 0.000 1.082 210 A CA 0.356 52.511 52.037 0.197 0.000 0.789 210 A CB 0.469 19.631 19.000 0.269 0.000 1.025 210 A HN 0.283 nan 8.150 nan 0.000 0.490 211 D N 0.255 120.766 120.400 0.185 0.000 2.780 211 D HA 0.460 5.100 4.640 -0.000 0.000 0.242 211 D C -0.836 175.569 176.300 0.175 0.000 1.135 211 D CA -0.041 54.033 54.000 0.123 0.000 0.859 211 D CB 2.141 42.980 40.800 0.066 0.000 1.530 211 D HN 0.489 nan 8.370 nan 0.000 0.493 212 V N -0.879 119.108 119.914 0.122 0.000 2.667 212 V HA 1.026 5.146 4.120 -0.000 0.000 0.308 212 V C -0.353 175.783 176.094 0.070 0.000 1.048 212 V CA -0.471 61.906 62.300 0.130 0.000 0.928 212 V CB 1.372 33.244 31.823 0.081 0.000 1.004 212 V HN 0.718 nan 8.190 nan 0.000 0.444 213 A N 2.320 125.177 122.820 0.061 0.000 2.581 213 A HA 0.876 5.196 4.320 -0.000 0.000 0.290 213 A C -0.451 177.154 177.584 0.035 0.000 1.119 213 A CA -0.557 51.497 52.037 0.028 0.000 0.670 213 A CB 1.626 20.624 19.000 -0.004 0.000 1.280 213 A HN 0.945 nan 8.150 nan 0.000 0.425 214 T N 0.619 115.192 114.554 0.032 0.000 2.841 214 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 214 T C 1.264 175.996 174.700 0.053 0.000 1.000 214 T CA 0.365 62.494 62.100 0.047 0.000 0.977 214 T CB 1.563 70.457 68.868 0.044 0.000 0.979 214 T HN 1.493 nan 8.240 nan 0.000 0.446 215 A N 2.278 125.147 122.820 0.082 0.000 2.084 215 A HA -0.103 4.217 4.320 -0.000 0.000 0.221 215 A C 2.340 179.972 177.584 0.080 0.000 1.161 215 A CA 2.278 54.381 52.037 0.110 0.000 0.653 215 A CB -0.719 18.371 19.000 0.150 0.000 0.802 215 A HN 0.846 nan 8.150 nan 0.000 0.457 216 S N -0.020 115.716 115.700 0.060 0.000 2.436 216 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 216 S C 1.238 175.859 174.600 0.035 0.000 1.014 216 S CA 1.010 59.237 58.200 0.045 0.000 0.950 216 S CB -0.230 62.993 63.200 0.038 0.000 0.784 216 S HN 0.830 nan 8.310 nan 0.000 0.504 217 E N 0.441 120.661 120.200 0.033 0.000 2.810 217 E HA 0.362 4.712 4.350 -0.000 0.000 0.214 217 E C -0.105 176.507 176.600 0.019 0.000 0.980 217 E CA -0.447 55.967 56.400 0.024 0.000 1.159 217 E CB 0.418 30.130 29.700 0.020 0.000 1.047 217 E HN 0.244 nan 8.360 nan 0.000 0.484 218 V N 2.870 122.797 119.914 0.023 0.000 2.599 218 V HA 0.085 4.205 4.120 -0.000 0.000 0.300 218 V C -0.520 175.578 176.094 0.007 0.000 1.034 218 V CA 0.044 62.350 62.300 0.010 0.000 1.115 218 V CB 0.059 31.884 31.823 0.004 0.000 0.934 218 V HN 0.547 nan 8.190 nan 0.000 0.485 219 N N 3.591 122.291 118.700 0.000 0.000 2.741 219 N HA 0.431 5.171 4.740 -0.000 0.000 0.310 219 N C 0.681 176.187 175.510 -0.006 0.000 1.295 219 N CA -0.083 52.967 53.050 -0.001 0.000 0.893 219 N CB 0.545 39.033 38.487 0.002 0.000 1.247 219 N HN 0.425 nan 8.380 nan 0.000 0.596 220 T N -0.408 114.142 114.554 -0.006 0.000 2.720 220 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 220 T C 1.136 175.833 174.700 -0.004 0.000 1.037 220 T CA 1.468 63.563 62.100 -0.008 0.000 1.144 220 T CB -0.338 68.526 68.868 -0.007 0.000 0.864 220 T HN 0.519 nan 8.240 nan 0.000 0.444 221 E N 0.812 121.012 120.200 -0.000 0.000 2.153 221 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 221 E C 1.976 178.578 176.600 0.003 0.000 0.988 221 E CA 0.960 57.363 56.400 0.004 0.000 0.811 221 E CB -0.124 29.580 29.700 0.006 0.000 0.746 221 E HN 0.482 nan 8.360 nan 0.000 0.466 222 D N 0.648 121.046 120.400 -0.004 0.000 2.078 222 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 222 D C 1.912 178.198 176.300 -0.024 0.000 0.990 222 D CA 0.872 54.865 54.000 -0.013 0.000 0.827 222 D CB -0.106 40.680 40.800 -0.023 0.000 0.975 222 D HN 0.087 nan 8.370 nan 0.000 0.451 223 L N 0.134 121.342 121.223 -0.025 0.000 2.141 223 L HA 0.047 4.387 4.340 -0.000 0.000 0.209 223 L C 1.160 178.026 176.870 -0.007 0.000 1.094 223 L CA 0.720 55.543 54.840 -0.027 0.000 0.763 223 L CB -0.930 41.117 42.059 -0.021 0.000 0.908 223 L HN -0.083 nan 8.230 nan 0.000 0.437 224 A N 0.325 123.147 122.820 0.003 0.000 3.258 224 A HA 0.481 4.801 4.320 -0.000 0.000 0.318 224 A C -2.379 175.217 177.584 0.021 0.000 0.990 224 A CA -1.014 51.034 52.037 0.018 0.000 0.885 224 A CB -0.171 18.836 19.000 0.011 0.000 1.090 224 A HN -0.049 nan 8.150 nan 0.000 0.479 225 P HA 0.112 nan 4.420 nan 0.000 0.260 225 P C 1.044 178.356 177.300 0.019 0.000 1.185 225 P CA 2.117 65.232 63.100 0.025 0.000 0.763 225 P CB 0.555 32.276 31.700 0.035 0.000 0.776 226 G N 3.247 112.055 108.800 0.013 0.000 2.159 226 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.256 226 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.256 226 G C 0.818 175.723 174.900 0.009 0.000 0.977 226 G CA 0.258 45.364 45.100 0.009 0.000 0.652 226 G HN 1.015 nan 8.290 nan 0.000 0.531 227 G N -1.435 107.371 108.800 0.011 0.000 2.176 227 G HA2 0.205 4.165 3.960 -0.000 0.000 0.253 227 G HA3 0.205 4.165 3.960 -0.000 0.000 0.253 227 G C 0.638 175.546 174.900 0.013 0.000 0.979 227 G CA 1.191 46.297 45.100 0.009 0.000 0.641 227 G HN 2.319 nan 8.290 nan 0.000 0.530 228 A N 1.041 123.872 122.820 0.018 0.000 2.279 228 A HA 0.757 5.077 4.320 -0.000 0.000 0.306 228 A C -1.666 175.940 177.584 0.037 0.000 1.300 228 A CA -1.215 50.837 52.037 0.025 0.000 0.925 228 A CB 0.823 19.837 19.000 0.023 0.000 1.152 228 A HN 0.169 nan 8.150 nan 0.000 0.544 229 P HA 0.382 nan 4.420 nan 0.000 0.272 229 P C 0.715 178.047 177.300 0.053 0.000 1.240 229 P CA 1.102 64.222 63.100 0.033 0.000 0.791 229 P CB 0.650 32.362 31.700 0.021 0.000 0.978 230 G N 0.067 108.891 108.800 0.040 0.000 2.414 230 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.256 230 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.256 230 G C -0.149 174.764 174.900 0.022 0.000 1.128 230 G CA -0.577 44.546 45.100 0.039 0.000 0.944 230 G HN 0.679 nan 8.290 nan 0.000 0.500 231 R N -0.131 120.341 120.500 -0.046 0.000 2.357 231 R HA 0.534 4.874 4.340 -0.000 0.000 0.296 231 R C 0.557 176.543 176.300 -0.523 0.000 1.052 231 R CA -1.005 54.968 56.100 -0.211 0.000 0.988 231 R CB 0.422 30.671 30.300 -0.084 0.000 1.025 231 R HN 0.382 nan 8.270 nan 0.000 0.469 232 L N 4.701 125.250 121.223 -1.124 0.000 2.600 232 L HA 0.142 4.482 4.340 -0.000 0.000 0.278 232 L C -0.815 175.718 176.870 -0.562 0.000 1.139 232 L CA 1.037 55.385 54.840 -0.820 0.000 0.933 232 L CB 0.359 41.897 42.059 -0.870 0.000 1.266 232 L HN 0.662 nan 8.230 nan 0.000 0.471 233 T N 3.384 117.689 114.554 -0.416 0.000 2.937 233 T HA 0.632 4.982 4.350 -0.000 0.000 0.283 233 T C -0.754 173.704 174.700 -0.405 0.000 1.012 233 T CA -0.513 61.339 62.100 -0.414 0.000 0.997 233 T CB 2.025 70.711 68.868 -0.303 0.000 1.136 233 T HN 0.411 nan 8.240 nan 0.000 0.551 234 V N 2.106 121.715 119.914 -0.507 0.000 2.614 234 V HA 0.509 4.629 4.120 -0.000 0.000 0.281 234 V C -1.697 174.214 176.094 -0.305 0.000 1.031 234 V CA -0.750 61.319 62.300 -0.385 0.000 0.899 234 V CB -0.288 31.178 31.823 -0.595 0.000 1.037 234 V HN 0.711 nan 8.190 nan 0.000 0.456 235 F N 2.985 122.842 119.950 -0.155 0.000 2.368 235 F HA 0.644 5.171 4.527 0.000 0.000 0.315 235 F C 1.126 176.891 175.800 -0.059 0.000 1.145 235 F CA -0.142 57.819 58.000 -0.066 0.000 1.095 235 F CB 1.300 40.289 39.000 -0.017 0.000 1.286 235 F HN 0.365 nan 8.300 nan 0.000 0.530 236 T N 0.245 114.937 114.554 0.230 0.000 2.824 236 T HA 0.172 4.522 4.350 -0.000 0.000 0.280 236 T C 0.898 175.688 174.700 0.151 0.000 0.995 236 T CA -0.416 61.784 62.100 0.167 0.000 1.009 236 T CB 1.299 70.284 68.868 0.195 0.000 0.955 236 T HN 0.702 nan 8.240 nan 0.000 0.452 237 E N 2.875 123.139 120.200 0.107 0.000 2.132 237 E HA -0.218 4.132 4.350 -0.000 0.000 0.218 237 E C 1.922 178.563 176.600 0.069 0.000 1.058 237 E CA 2.762 59.203 56.400 0.068 0.000 0.882 237 E CB -0.424 29.311 29.700 0.058 0.000 0.774 237 E HN 0.571 nan 8.360 nan 0.000 0.467 238 S N -0.028 115.722 115.700 0.084 0.000 2.383 238 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 238 S C 1.988 176.650 174.600 0.103 0.000 1.026 238 S CA 0.912 59.160 58.200 0.079 0.000 0.981 238 S CB -0.541 62.705 63.200 0.076 0.000 0.818 238 S HN 0.561 nan 8.310 nan 0.000 0.472 239 A N 1.994 124.902 122.820 0.147 0.000 1.851 239 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 239 A C 2.098 179.821 177.584 0.232 0.000 1.195 239 A CA 1.413 53.575 52.037 0.207 0.000 0.622 239 A CB -1.046 18.114 19.000 0.267 0.000 0.831 239 A HN 0.445 nan 8.150 nan 0.000 0.444 240 L N -0.822 120.519 121.223 0.197 0.000 2.021 240 L HA -0.312 4.028 4.340 -0.000 0.000 0.215 240 L C 2.912 179.791 176.870 0.014 0.000 1.074 240 L CA 1.890 56.728 54.840 -0.003 0.000 0.760 240 L CB -0.449 41.526 42.059 -0.140 0.000 0.889 240 L HN 0.473 nan 8.230 nan 0.000 0.433 241 A N -0.830 122.008 122.820 0.029 0.000 1.898 241 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 241 A C 2.167 179.784 177.584 0.054 0.000 1.181 241 A CA 1.724 53.778 52.037 0.028 0.000 0.620 241 A CB -0.572 18.441 19.000 0.022 0.000 0.819 241 A HN 0.597 nan 8.150 nan 0.000 0.442 242 E N -0.372 119.872 120.200 0.074 0.000 2.150 242 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 242 E C 1.728 178.379 176.600 0.085 0.000 0.985 242 E CA 1.106 57.551 56.400 0.074 0.000 0.814 242 E CB -0.111 29.638 29.700 0.081 0.000 0.752 242 E HN 0.266 nan 8.360 nan 0.000 0.466 243 V N 0.857 120.845 119.914 0.122 0.000 2.594 243 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 243 V C 2.266 178.406 176.094 0.076 0.000 1.069 243 V CA 1.546 63.924 62.300 0.130 0.000 1.082 243 V CB -0.483 31.482 31.823 0.238 0.000 0.680 243 V HN 0.471 nan 8.190 nan 0.000 0.469 244 A N -0.547 122.320 122.820 0.079 0.000 1.986 244 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 244 A C 1.830 179.432 177.584 0.031 0.000 1.171 244 A CA 1.881 53.954 52.037 0.060 0.000 0.640 244 A CB -0.339 18.694 19.000 0.055 0.000 0.811 244 A HN 0.683 nan 8.150 nan 0.000 0.451 245 E N -0.392 119.826 120.200 0.029 0.000 2.423 245 E HA 0.091 4.441 4.350 -0.000 0.000 0.198 245 E C 0.060 176.668 176.600 0.013 0.000 1.038 245 E CA -0.440 55.971 56.400 0.018 0.000 1.011 245 E CB 0.327 30.039 29.700 0.020 0.000 1.118 245 E HN 0.393 nan 8.360 nan 0.000 0.451 246 R N 0.000 120.505 120.500 0.008 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.102 56.100 0.003 0.000 0.921 246 R CB 0.000 30.301 30.300 0.002 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535