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 3lcf_1_C DATA FIRST_RESID 3 DATA SEQUENCE TNLRGVMAAL LTPFDQQQAL DKASLRRLVQ FNIQQGIDGL YVGGSTGEAF DATA SEQUENCE VQSLSEREQV LEIVAEEAKG KIKLIAHVGC VSTAESQQLA ASAKRYGFDA DATA SEQUENCE VSAVTPFYYP FSFEEHCDHY RAIIDSADGL PMVVYNIPAL SGVKLTLDQI DATA SEQUENCE NTLVTLPGVG ALKQTSGDLY QMEQIRREHP DLVLYNGYDE IFASGLLAGA DATA SEQUENCE DGGIGSTYNI MGWRYQGIVK ALKEGDIQTA QKLQTECNKV IDLLIKTGIF DATA SEQUENCE RGLKTVLHYM DVVSVPLCRK PFGPVDEKYL PELKALAQQL MQER 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.716 174.700 0.027 0.000 1.109 3 T CA 0.000 62.114 62.100 0.022 0.000 1.349 3 T CB 0.000 68.882 68.868 0.024 0.000 0.612 4 N N 0.011 118.731 118.700 0.033 0.000 3.157 4 N HA 0.646 5.385 4.740 -0.001 0.000 0.291 4 N C -0.451 175.095 175.510 0.060 0.000 1.515 4 N CA -1.180 51.893 53.050 0.038 0.000 0.807 4 N CB 0.611 39.113 38.487 0.024 0.000 1.672 4 N HN 0.523 nan 8.380 nan 0.000 0.592 5 L N -1.010 120.255 121.223 0.071 0.000 2.728 5 L HA 0.382 4.721 4.340 -0.001 0.000 0.238 5 L C 0.228 177.192 176.870 0.158 0.000 1.143 5 L CA -0.343 54.580 54.840 0.137 0.000 0.937 5 L CB -0.228 41.939 42.059 0.180 0.000 1.225 5 L HN 0.281 nan 8.230 nan 0.000 0.507 6 R N 0.773 121.312 120.500 0.065 0.000 2.594 6 R HA 0.552 4.892 4.340 -0.001 0.000 0.272 6 R C 0.401 176.782 176.300 0.136 0.000 1.074 6 R CA 0.470 56.593 56.100 0.038 0.000 1.105 6 R CB 0.668 30.965 30.300 -0.006 0.000 1.008 6 R HN 0.175 nan 8.270 nan 0.000 0.472 7 G N 0.015 108.930 108.800 0.191 0.000 2.357 7 G HA2 0.013 3.973 3.960 -0.001 0.000 0.289 7 G HA3 0.013 3.973 3.960 -0.001 0.000 0.289 7 G C -1.639 173.430 174.900 0.282 0.000 1.302 7 G CA -1.054 44.170 45.100 0.207 0.000 0.936 7 G HN 0.381 nan 8.290 nan 0.000 0.513 8 V N 2.026 122.062 119.914 0.204 0.000 2.348 8 V HA 0.602 4.722 4.120 -0.001 0.000 0.270 8 V C 0.199 176.398 176.094 0.174 0.000 1.037 8 V CA -0.282 62.125 62.300 0.178 0.000 0.872 8 V CB 0.997 32.817 31.823 -0.005 0.000 1.002 8 V HN 0.611 nan 8.190 nan 0.000 0.464 9 M N 4.292 124.021 119.600 0.215 0.000 2.243 9 M HA 0.627 5.107 4.480 -0.001 0.000 0.324 9 M C -0.026 176.318 176.300 0.073 0.000 1.031 9 M CA -0.509 54.849 55.300 0.098 0.000 0.949 9 M CB 1.698 34.262 32.600 -0.060 0.000 1.615 9 M HN 0.569 nan 8.290 nan 0.000 0.430 10 A N 2.628 125.500 122.820 0.088 0.000 2.401 10 A HA 0.705 5.024 4.320 -0.001 0.000 0.259 10 A C 0.348 177.861 177.584 -0.118 0.000 1.103 10 A CA -0.493 51.523 52.037 -0.035 0.000 0.789 10 A CB 0.283 19.323 19.000 0.066 0.000 1.035 10 A HN 0.943 nan 8.150 nan 0.000 0.491 11 A N 2.719 125.398 122.820 -0.236 0.000 2.343 11 A HA 0.493 4.812 4.320 -0.001 0.000 0.305 11 A C 0.013 177.537 177.584 -0.101 0.000 1.308 11 A CA -0.376 51.586 52.037 -0.124 0.000 0.949 11 A CB -0.455 18.431 19.000 -0.191 0.000 1.148 11 A HN 1.053 nan 8.150 nan 0.000 0.545 12 L N 3.204 124.391 121.223 -0.060 0.000 2.490 12 L HA 0.252 4.592 4.340 -0.001 0.000 0.274 12 L C -0.057 176.722 176.870 -0.153 0.000 1.201 12 L CA 0.574 55.366 54.840 -0.079 0.000 0.869 12 L CB 0.230 42.258 42.059 -0.051 0.000 1.123 12 L HN 0.617 nan 8.230 nan 0.000 0.484 13 L N 3.737 124.862 121.223 -0.163 0.000 2.399 13 L HA 0.429 4.769 4.340 -0.001 0.000 0.265 13 L C 0.282 176.991 176.870 -0.268 0.000 1.089 13 L CA -0.434 54.257 54.840 -0.248 0.000 0.802 13 L CB 1.147 43.087 42.059 -0.198 0.000 1.180 13 L HN 0.541 nan 8.230 nan 0.000 0.454 14 T N 2.273 116.595 114.554 -0.387 0.000 2.874 14 T HA 0.335 4.685 4.350 -0.001 0.000 0.321 14 T C -2.482 171.717 174.700 -0.836 0.000 1.075 14 T CA -1.225 60.555 62.100 -0.533 0.000 0.966 14 T CB 1.114 69.645 68.868 -0.562 0.000 1.001 14 T HN 0.228 nan 8.240 nan 0.000 0.476 15 P HA 0.369 nan 4.420 nan 0.000 0.271 15 P C -0.855 176.132 177.300 -0.521 0.000 1.216 15 P CA -0.284 62.553 63.100 -0.439 0.000 0.771 15 P CB 0.373 31.945 31.700 -0.214 0.000 0.864 16 F N 1.091 121.020 119.950 -0.036 0.000 2.598 16 F HA 0.375 4.901 4.527 -0.001 0.000 0.327 16 F C 0.866 176.650 175.800 -0.028 0.000 1.057 16 F CA -0.675 57.309 58.000 -0.025 0.000 0.957 16 F CB 0.806 39.796 39.000 -0.016 0.000 1.278 16 F HN 0.269 nan 8.300 nan 0.000 0.484 17 D N -0.584 119.936 120.400 0.199 0.000 2.506 17 D HA 0.146 4.786 4.640 -0.001 0.000 0.272 17 D C 0.725 177.067 176.300 0.070 0.000 1.214 17 D CA -0.396 53.659 54.000 0.091 0.000 1.067 17 D CB 0.350 41.187 40.800 0.062 0.000 1.117 17 D HN 0.320 nan 8.370 nan 0.000 0.578 18 Q N -1.140 118.679 119.800 0.032 0.000 2.234 18 Q HA -0.126 4.213 4.340 -0.001 0.000 0.206 18 Q C 0.961 176.967 176.000 0.010 0.000 0.980 18 Q CA 1.197 57.010 55.803 0.016 0.000 0.869 18 Q CB -0.137 28.605 28.738 0.006 0.000 0.912 18 Q HN 0.530 nan 8.270 nan 0.000 0.436 19 Q N 0.096 119.903 119.800 0.012 0.000 2.212 19 Q HA 0.060 4.399 4.340 -0.001 0.000 0.213 19 Q C -0.015 175.966 176.000 -0.032 0.000 0.874 19 Q CA -0.044 55.755 55.803 -0.005 0.000 0.965 19 Q CB 0.699 29.437 28.738 -0.000 0.000 1.074 19 Q HN 0.313 nan 8.270 nan 0.000 0.473 20 Q N -2.101 117.674 119.800 -0.042 0.000 2.416 20 Q HA -0.194 4.146 4.340 -0.001 0.000 0.235 20 Q C -0.182 175.709 176.000 -0.182 0.000 0.773 20 Q CA 1.108 56.799 55.803 -0.187 0.000 1.286 20 Q CB -2.131 26.472 28.738 -0.225 0.000 1.556 20 Q HN 0.391 nan 8.270 nan 0.000 0.650 21 A N 0.661 123.496 122.820 0.026 0.000 2.295 21 A HA 0.613 4.933 4.320 -0.001 0.000 0.318 21 A C 0.185 177.939 177.584 0.283 0.000 1.134 21 A CA -0.551 51.548 52.037 0.104 0.000 0.827 21 A CB 0.694 19.729 19.000 0.059 0.000 1.136 21 A HN 0.247 nan 8.150 nan 0.000 0.493 22 L N 1.197 122.594 121.223 0.291 0.000 2.601 22 L HA 0.066 4.406 4.340 -0.001 0.000 0.277 22 L C -0.066 176.862 176.870 0.096 0.000 1.219 22 L CA 0.621 55.591 54.840 0.217 0.000 0.915 22 L CB 0.116 42.243 42.059 0.112 0.000 1.160 22 L HN 0.643 nan 8.230 nan 0.000 0.494 23 D N 4.381 124.799 120.400 0.030 0.000 2.500 23 D HA 0.120 4.759 4.640 -0.001 0.000 0.219 23 D C 0.892 177.174 176.300 -0.030 0.000 1.137 23 D CA -0.160 53.842 54.000 0.003 0.000 0.946 23 D CB 0.526 41.321 40.800 -0.009 0.000 1.022 23 D HN 0.632 nan 8.370 nan 0.000 0.518 24 K N 1.612 122.002 120.400 -0.017 0.000 2.059 24 K HA -0.217 4.103 4.320 -0.001 0.000 0.212 24 K C 1.861 178.443 176.600 -0.029 0.000 1.050 24 K CA 1.610 57.881 56.287 -0.026 0.000 0.927 24 K CB -0.020 32.469 32.500 -0.017 0.000 0.714 24 K HN 0.391 nan 8.250 nan 0.000 0.447 25 A N 1.113 123.920 122.820 -0.021 0.000 1.908 25 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 25 A C 2.256 179.824 177.584 -0.028 0.000 1.181 25 A CA 1.990 54.015 52.037 -0.020 0.000 0.627 25 A CB -0.533 18.459 19.000 -0.014 0.000 0.818 25 A HN 0.204 nan 8.150 nan 0.000 0.445 26 S N -0.729 114.949 115.700 -0.036 0.000 2.406 26 S HA -0.074 4.395 4.470 -0.001 0.000 0.228 26 S C 1.821 176.386 174.600 -0.058 0.000 1.020 26 S CA 1.148 59.319 58.200 -0.048 0.000 0.965 26 S CB -0.344 62.823 63.200 -0.056 0.000 0.798 26 S HN 0.497 nan 8.310 nan 0.000 0.488 27 L N 2.415 123.598 121.223 -0.067 0.000 2.017 27 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 27 L C 2.178 179.025 176.870 -0.038 0.000 1.073 27 L CA 1.759 56.556 54.840 -0.072 0.000 0.745 27 L CB -0.523 41.487 42.059 -0.082 0.000 0.894 27 L HN 0.113 nan 8.230 nan 0.000 0.432 28 R N -0.789 119.693 120.500 -0.030 0.000 2.081 28 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 28 R C 2.392 178.694 176.300 0.004 0.000 1.131 28 R CA 1.571 57.662 56.100 -0.015 0.000 0.960 28 R CB -0.389 29.900 30.300 -0.017 0.000 0.856 28 R HN 0.409 nan 8.270 nan 0.000 0.436 29 R N 0.357 120.857 120.500 -0.000 0.000 2.096 29 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 29 R C 2.255 178.592 176.300 0.062 0.000 1.127 29 R CA 0.974 57.084 56.100 0.016 0.000 0.968 29 R CB -0.340 29.946 30.300 -0.022 0.000 0.861 29 R HN 0.105 nan 8.270 nan 0.000 0.440 30 L N 0.581 121.827 121.223 0.039 0.000 2.093 30 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 30 L C 2.018 178.968 176.870 0.134 0.000 1.085 30 L CA 1.458 56.356 54.840 0.097 0.000 0.755 30 L CB -0.274 41.801 42.059 0.027 0.000 0.904 30 L HN -0.113 nan 8.230 nan 0.000 0.435 31 V N -0.401 119.553 119.914 0.065 0.000 2.295 31 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 31 V C 2.662 178.796 176.094 0.066 0.000 1.049 31 V CA 1.729 64.058 62.300 0.048 0.000 1.024 31 V CB -0.667 31.162 31.823 0.009 0.000 0.648 31 V HN 0.500 nan 8.190 nan 0.000 0.447 32 Q N -1.107 118.739 119.800 0.076 0.000 2.119 32 Q HA -0.165 4.175 4.340 -0.001 0.000 0.201 32 Q C 2.065 178.144 176.000 0.131 0.000 0.972 32 Q CA 1.552 57.402 55.803 0.079 0.000 0.847 32 Q CB -0.606 28.173 28.738 0.069 0.000 0.903 32 Q HN 0.654 nan 8.270 nan 0.000 0.433 33 F N 2.341 122.302 119.950 0.019 0.000 2.134 33 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 33 F C 1.814 177.652 175.800 0.064 0.000 1.097 33 F CA 1.140 59.164 58.000 0.040 0.000 1.264 33 F CB -0.236 38.791 39.000 0.044 0.000 1.001 33 F HN 0.093 nan 8.300 nan 0.000 0.479 34 N N 0.780 119.506 118.700 0.043 0.000 2.142 34 N HA -0.166 4.573 4.740 -0.001 0.000 0.186 34 N C 2.151 177.632 175.510 -0.047 0.000 1.023 34 N CA 1.821 54.850 53.050 -0.035 0.000 0.852 34 N CB -0.362 38.151 38.487 0.045 0.000 0.998 34 N HN 0.348 nan 8.380 nan 0.000 0.424 35 I N 1.616 122.178 120.570 -0.013 0.000 2.208 35 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 35 I C 2.097 178.193 176.117 -0.034 0.000 1.097 35 I CA 1.067 62.359 61.300 -0.014 0.000 1.363 35 I CB -0.201 37.798 38.000 -0.002 0.000 1.051 35 I HN 0.095 nan 8.210 nan 0.000 0.413 36 Q N 0.382 120.148 119.800 -0.056 0.000 2.364 36 Q HA -0.179 4.160 4.340 -0.001 0.000 0.207 36 Q C 1.899 177.830 176.000 -0.114 0.000 0.970 36 Q CA 1.119 56.877 55.803 -0.075 0.000 0.888 36 Q CB -0.216 28.486 28.738 -0.060 0.000 0.951 36 Q HN 0.641 nan 8.270 nan 0.000 0.469 37 Q N -0.973 118.744 119.800 -0.138 0.000 2.451 37 Q HA 0.097 4.436 4.340 -0.001 0.000 0.206 37 Q C 0.617 176.634 176.000 0.028 0.000 0.947 37 Q CA 0.522 56.294 55.803 -0.052 0.000 0.937 37 Q CB 0.469 29.195 28.738 -0.020 0.000 1.025 37 Q HN 0.517 nan 8.270 nan 0.000 0.511 38 G N 1.400 110.199 108.800 -0.001 0.000 2.131 38 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.223 38 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.223 38 G C -0.007 174.908 174.900 0.026 0.000 0.990 38 G CA -0.210 44.900 45.100 0.017 0.000 0.671 38 G HN 0.290 nan 8.290 nan 0.000 0.521 39 I N 1.069 121.651 120.570 0.021 0.000 2.813 39 I HA 0.248 4.418 4.170 -0.001 0.000 0.287 39 I C 1.205 177.343 176.117 0.036 0.000 1.196 39 I CA 0.037 61.356 61.300 0.030 0.000 1.421 39 I CB 0.637 38.659 38.000 0.037 0.000 1.365 39 I HN 0.144 nan 8.210 nan 0.000 0.591 40 D N 4.635 125.067 120.400 0.053 0.000 2.289 40 D HA 0.190 4.830 4.640 -0.001 0.000 0.207 40 D C 0.574 176.907 176.300 0.055 0.000 0.966 40 D CA 0.966 55.001 54.000 0.059 0.000 0.868 40 D CB 0.342 41.193 40.800 0.085 0.000 0.943 40 D HN 0.679 nan 8.370 nan 0.000 0.514 41 G N -0.606 108.227 108.800 0.055 0.000 2.342 41 G HA2 0.487 4.446 3.960 -0.001 0.000 0.297 41 G HA3 0.487 4.446 3.960 -0.001 0.000 0.297 41 G C -2.011 172.915 174.900 0.043 0.000 1.313 41 G CA -0.823 44.303 45.100 0.043 0.000 0.830 41 G HN 0.028 nan 8.290 nan 0.000 0.506 42 L N -0.174 121.073 121.223 0.041 0.000 2.401 42 L HA 0.514 4.854 4.340 -0.001 0.000 0.266 42 L C -1.483 175.446 176.870 0.098 0.000 0.991 42 L CA -0.961 53.910 54.840 0.052 0.000 0.818 42 L CB 2.695 44.774 42.059 0.035 0.000 1.321 42 L HN 0.630 nan 8.230 nan 0.000 0.413 43 Y N 3.063 123.315 120.300 -0.080 0.000 2.417 43 Y HA 0.571 5.121 4.550 -0.000 0.000 0.336 43 Y C -0.715 175.149 175.900 -0.059 0.000 0.961 43 Y CA -0.623 57.418 58.100 -0.099 0.000 1.215 43 Y CB 1.123 39.445 38.460 -0.230 0.000 1.120 43 Y HN 0.208 nan 8.280 nan 0.000 0.499 44 V N 5.207 125.003 119.914 -0.197 0.000 2.483 44 V HA 0.614 4.734 4.120 -0.001 0.000 0.295 44 V C 0.676 176.622 176.094 -0.248 0.000 1.035 44 V CA -0.178 62.036 62.300 -0.143 0.000 0.896 44 V CB 1.138 32.987 31.823 0.043 0.000 0.986 44 V HN 1.006 nan 8.190 nan 0.000 0.447 45 G N 3.086 111.776 108.800 -0.183 0.000 2.132 45 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.234 45 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.234 45 G C 0.423 175.244 174.900 -0.132 0.000 0.989 45 G CA 0.081 45.088 45.100 -0.155 0.000 0.676 45 G HN 1.315 nan 8.290 nan 0.000 0.522 46 G N -0.469 108.205 108.800 -0.209 0.000 2.543 46 G HA2 0.588 4.547 3.960 -0.001 0.000 0.267 46 G HA3 0.588 4.547 3.960 -0.001 0.000 0.267 46 G C 1.317 176.103 174.900 -0.191 0.000 1.406 46 G CA 0.966 45.904 45.100 -0.270 0.000 1.048 46 G HN 0.639 nan 8.290 nan 0.000 0.548 47 S N -0.531 115.202 115.700 0.054 0.000 2.365 47 S HA -0.167 4.302 4.470 -0.001 0.000 0.225 47 S C 2.458 177.021 174.600 -0.062 0.000 1.039 47 S CA 2.061 60.389 58.200 0.213 0.000 1.033 47 S CB -0.594 62.839 63.200 0.389 0.000 0.887 47 S HN 0.594 nan 8.310 nan 0.000 0.447 48 T N 1.274 115.692 114.554 -0.226 0.000 2.929 48 T HA -0.020 4.330 4.350 -0.001 0.000 0.271 48 T C 1.727 175.985 174.700 -0.736 0.000 1.085 48 T CA 1.203 62.833 62.100 -0.784 0.000 1.125 48 T CB -0.455 68.204 68.868 -0.349 0.000 0.874 48 T HN 0.563 nan 8.240 nan 0.000 0.494 49 G N 0.423 108.987 108.800 -0.393 0.000 3.088 49 G HA2 0.152 4.111 3.960 -0.001 0.000 0.212 49 G HA3 0.152 4.111 3.960 -0.001 0.000 0.212 49 G C 0.204 174.974 174.900 -0.215 0.000 1.173 49 G CA -0.240 44.680 45.100 -0.300 0.000 0.779 49 G HN 0.561 nan 8.290 nan 0.000 0.540 50 E N -1.403 118.672 120.200 -0.209 0.000 2.586 50 E HA -0.309 4.041 4.350 -0.001 0.000 0.259 50 E C 1.736 178.362 176.600 0.042 0.000 1.107 50 E CA 0.071 56.503 56.400 0.053 0.000 0.754 50 E CB -1.400 28.433 29.700 0.222 0.000 1.335 50 E HN 0.521 nan 8.360 nan 0.000 0.411 51 A N -0.164 122.552 122.820 -0.172 0.000 1.978 51 A HA -0.142 4.178 4.320 -0.001 0.000 0.220 51 A C 1.449 178.886 177.584 -0.244 0.000 1.170 51 A CA 1.441 53.311 52.037 -0.279 0.000 0.636 51 A CB -0.394 18.312 19.000 -0.490 0.000 0.810 51 A HN 0.307 nan 8.150 nan 0.000 0.448 52 F N -0.574 119.487 119.950 0.185 0.000 2.802 52 F HA 0.103 4.630 4.527 -0.001 0.000 0.300 52 F C 1.431 177.323 175.800 0.152 0.000 1.168 52 F CA 0.726 58.843 58.000 0.195 0.000 1.433 52 F CB -0.013 39.117 39.000 0.217 0.000 1.115 52 F HN 0.146 nan 8.300 nan 0.000 0.582 53 V N -3.174 116.881 119.914 0.235 0.000 3.078 53 V HA 0.371 4.490 4.120 -0.001 0.000 0.344 53 V C -0.108 176.048 176.094 0.103 0.000 1.409 53 V CA -0.331 62.068 62.300 0.165 0.000 1.146 53 V CB -0.669 31.259 31.823 0.176 0.000 1.126 53 V HN 0.119 nan 8.190 nan 0.000 0.513 54 Q N 1.132 120.992 119.800 0.100 0.000 2.433 54 Q HA 0.678 5.017 4.340 -0.001 0.000 0.279 54 Q C -0.126 175.910 176.000 0.059 0.000 1.105 54 Q CA -0.344 55.503 55.803 0.073 0.000 0.815 54 Q CB 2.644 31.429 28.738 0.079 0.000 1.403 54 Q HN 0.628 nan 8.270 nan 0.000 0.435 55 S N 0.269 115.996 115.700 0.045 0.000 2.669 55 S HA 0.318 4.788 4.470 -0.001 0.000 0.270 55 S C 1.137 175.754 174.600 0.030 0.000 1.225 55 S CA -0.669 57.553 58.200 0.037 0.000 0.991 55 S CB 0.484 63.701 63.200 0.027 0.000 0.987 55 S HN 0.671 nan 8.310 nan 0.000 0.552 56 L N 0.982 122.219 121.223 0.023 0.000 2.042 56 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 56 L C 3.079 179.957 176.870 0.014 0.000 1.076 56 L CA 1.686 56.533 54.840 0.012 0.000 0.749 56 L CB -0.916 41.145 42.059 0.004 0.000 0.893 56 L HN 0.921 nan 8.230 nan 0.000 0.432 57 S N -0.221 115.491 115.700 0.020 0.000 2.370 57 S HA -0.220 4.250 4.470 -0.001 0.000 0.226 57 S C 1.818 176.436 174.600 0.031 0.000 1.033 57 S CA 1.621 59.837 58.200 0.027 0.000 1.011 57 S CB -0.113 63.102 63.200 0.024 0.000 0.852 57 S HN 0.457 nan 8.310 nan 0.000 0.457 58 E N 0.247 120.466 120.200 0.032 0.000 2.106 58 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 58 E C 2.501 179.119 176.600 0.029 0.000 0.984 58 E CA 0.832 57.256 56.400 0.040 0.000 0.806 58 E CB -0.102 29.634 29.700 0.061 0.000 0.750 58 E HN 0.476 nan 8.360 nan 0.000 0.458 59 R N 0.942 121.451 120.500 0.015 0.000 2.075 59 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 59 R C 2.195 178.493 176.300 -0.003 0.000 1.126 59 R CA 1.262 57.355 56.100 -0.012 0.000 0.963 59 R CB -0.121 30.159 30.300 -0.034 0.000 0.858 59 R HN 0.234 nan 8.270 nan 0.000 0.435 60 E N 0.621 120.839 120.200 0.030 0.000 2.077 60 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 60 E C 2.065 178.709 176.600 0.074 0.000 0.989 60 E CA 0.996 57.462 56.400 0.110 0.000 0.800 60 E CB -0.071 29.714 29.700 0.142 0.000 0.746 60 E HN 0.369 nan 8.360 nan 0.000 0.452 61 Q N 0.951 120.764 119.800 0.023 0.000 2.096 61 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 61 Q C 2.254 178.223 176.000 -0.052 0.000 0.982 61 Q CA 1.400 57.188 55.803 -0.025 0.000 0.850 61 Q CB 0.125 28.861 28.738 -0.004 0.000 0.901 61 Q HN 0.135 nan 8.270 nan 0.000 0.422 62 V N 1.014 120.912 119.914 -0.027 0.000 2.358 62 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 62 V C 2.354 178.446 176.094 -0.003 0.000 1.047 62 V CA 1.492 63.773 62.300 -0.031 0.000 1.035 62 V CB -0.511 31.288 31.823 -0.040 0.000 0.658 62 V HN 0.396 nan 8.190 nan 0.000 0.452 63 L N -0.135 121.097 121.223 0.016 0.000 1.989 63 L HA -0.251 4.088 4.340 -0.001 0.000 0.211 63 L C 2.619 179.562 176.870 0.120 0.000 1.071 63 L CA 2.296 57.217 54.840 0.134 0.000 0.749 63 L CB -0.650 41.432 42.059 0.038 0.000 0.890 63 L HN 0.435 nan 8.230 nan 0.000 0.431 64 E N 0.750 120.760 120.200 -0.317 0.000 2.058 64 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 64 E C 2.280 178.714 176.600 -0.276 0.000 0.997 64 E CA 1.469 57.448 56.400 -0.702 0.000 0.801 64 E CB -0.063 29.087 29.700 -0.917 0.000 0.746 64 E HN 0.444 nan 8.360 nan 0.000 0.450 65 I N 0.349 120.821 120.570 -0.162 0.000 2.179 65 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 65 I C 2.389 178.467 176.117 -0.066 0.000 1.088 65 I CA 0.702 61.943 61.300 -0.098 0.000 1.357 65 I CB -0.180 37.778 38.000 -0.071 0.000 1.051 65 I HN 0.089 nan 8.210 nan 0.000 0.409 66 V N 1.164 121.063 119.914 -0.026 0.000 2.392 66 V HA -0.313 3.807 4.120 -0.001 0.000 0.249 66 V C 2.724 178.761 176.094 -0.096 0.000 1.059 66 V CA 2.006 64.292 62.300 -0.023 0.000 1.051 66 V CB -1.036 30.821 31.823 0.056 0.000 0.658 66 V HN 0.503 nan 8.190 nan 0.000 0.455 67 A N -0.356 122.393 122.820 -0.118 0.000 1.902 67 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 67 A C 2.170 179.674 177.584 -0.135 0.000 1.181 67 A CA 1.862 53.767 52.037 -0.220 0.000 0.623 67 A CB -0.476 18.444 19.000 -0.133 0.000 0.818 67 A HN 0.625 nan 8.150 nan 0.000 0.443 68 E N -0.407 119.733 120.200 -0.100 0.000 2.118 68 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 68 E C 1.904 178.466 176.600 -0.064 0.000 0.992 68 E CA 1.256 57.611 56.400 -0.075 0.000 0.804 68 E CB -0.099 29.558 29.700 -0.071 0.000 0.741 68 E HN 0.565 nan 8.360 nan 0.000 0.458 69 E N -0.373 119.788 120.200 -0.065 0.000 2.158 69 E HA -0.037 4.313 4.350 -0.001 0.000 0.191 69 E C 1.418 177.986 176.600 -0.054 0.000 0.982 69 E CA 0.934 57.305 56.400 -0.049 0.000 0.823 69 E CB 0.314 29.991 29.700 -0.038 0.000 0.766 69 E HN 0.222 nan 8.360 nan 0.000 0.468 70 A N 0.548 123.318 122.820 -0.082 0.000 2.390 70 A HA 0.094 4.413 4.320 -0.001 0.000 0.225 70 A C 0.971 178.489 177.584 -0.109 0.000 1.232 70 A CA -0.342 51.644 52.037 -0.085 0.000 0.964 70 A CB 0.189 19.140 19.000 -0.082 0.000 1.064 70 A HN -0.017 nan 8.150 nan 0.000 0.525 71 K N 0.604 120.918 120.400 -0.143 0.000 2.491 71 K HA 0.255 4.575 4.320 -0.001 0.000 0.279 71 K C 1.212 177.762 176.600 -0.083 0.000 1.026 71 K CA 1.227 57.428 56.287 -0.144 0.000 1.070 71 K CB -0.203 32.214 32.500 -0.139 0.000 0.887 71 K HN 0.882 nan 8.250 nan 0.000 0.481 72 G N 3.800 112.558 108.800 -0.070 0.000 2.241 72 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.244 72 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.244 72 G C 0.795 175.676 174.900 -0.032 0.000 0.998 72 G CA 0.499 45.574 45.100 -0.041 0.000 0.621 72 G HN 0.679 nan 8.290 nan 0.000 0.519 73 K N -0.086 120.290 120.400 -0.039 0.000 2.214 73 K HA 0.470 4.790 4.320 -0.001 0.000 0.201 73 K C 1.361 177.949 176.600 -0.021 0.000 1.049 73 K CA 1.283 57.554 56.287 -0.026 0.000 0.978 73 K CB 0.336 32.819 32.500 -0.027 0.000 0.842 73 K HN 0.729 nan 8.250 nan 0.000 0.474 74 I N -2.362 118.190 120.570 -0.030 0.000 3.279 74 I HA 0.415 4.584 4.170 -0.001 0.000 0.315 74 I C -1.180 174.922 176.117 -0.025 0.000 1.187 74 I CA -1.480 59.810 61.300 -0.016 0.000 0.953 74 I CB 1.510 39.505 38.000 -0.009 0.000 1.279 74 I HN -0.347 nan 8.210 nan 0.000 0.465 75 K N 2.473 122.874 120.400 0.002 0.000 2.270 75 K HA 0.559 4.878 4.320 -0.001 0.000 0.276 75 K C -0.945 175.650 176.600 -0.007 0.000 1.023 75 K CA -0.187 56.107 56.287 0.011 0.000 0.955 75 K CB 1.061 33.597 32.500 0.059 0.000 0.975 75 K HN 0.537 nan 8.250 nan 0.000 0.471 76 L N 4.561 125.767 121.223 -0.028 0.000 2.372 76 L HA 0.501 4.841 4.340 -0.001 0.000 0.274 76 L C -0.248 176.749 176.870 0.213 0.000 0.988 76 L CA -0.581 54.237 54.840 -0.038 0.000 0.833 76 L CB 1.170 42.936 42.059 -0.490 0.000 1.236 76 L HN 0.392 nan 8.230 nan 0.000 0.410 77 I N 2.888 123.614 120.570 0.261 0.000 2.362 77 I HA 0.521 4.691 4.170 -0.001 0.000 0.289 77 I C 0.179 176.346 176.117 0.083 0.000 0.994 77 I CA -0.486 60.944 61.300 0.217 0.000 1.158 77 I CB 2.059 40.162 38.000 0.171 0.000 1.315 77 I HN 0.618 nan 8.210 nan 0.000 0.451 78 A N 5.901 128.681 122.820 -0.066 0.000 2.249 78 A HA 0.292 4.611 4.320 -0.001 0.000 0.314 78 A C -0.423 176.933 177.584 -0.380 0.000 1.290 78 A CA -0.409 51.367 52.037 -0.435 0.000 0.893 78 A CB 0.107 18.548 19.000 -0.932 0.000 1.165 78 A HN 0.792 nan 8.150 nan 0.000 0.530 79 H N 3.715 122.465 119.070 -0.534 0.000 2.864 79 H HA 0.287 4.843 4.556 -0.001 0.000 0.281 79 H C 0.400 175.599 175.328 -0.216 0.000 1.093 79 H CA 0.592 56.412 56.048 -0.380 0.000 1.453 79 H CB 1.297 30.784 29.762 -0.459 0.000 1.462 79 H HN 0.544 nan 8.280 nan 0.000 0.480 80 V N 2.647 122.212 119.914 -0.582 0.000 3.483 80 V HA 0.398 4.518 4.120 -0.001 0.000 0.301 80 V C 1.074 176.948 176.094 -0.367 0.000 1.389 80 V CA 0.061 62.127 62.300 -0.389 0.000 1.101 80 V CB -0.041 31.619 31.823 -0.272 0.000 0.971 80 V HN 0.684 nan 8.190 nan 0.000 0.434 81 G N -0.056 108.328 108.800 -0.692 0.000 2.340 81 G HA2 0.409 4.368 3.960 -0.001 0.000 0.245 81 G HA3 0.409 4.368 3.960 -0.001 0.000 0.245 81 G C -0.319 174.741 174.900 0.266 0.000 1.294 81 G CA 0.435 45.459 45.100 -0.127 0.000 0.896 81 G HN 0.550 nan 8.290 nan 0.000 0.522 82 C N 0.934 120.371 119.300 0.228 0.000 3.213 82 C HA 0.366 4.826 4.460 -0.001 0.000 0.319 82 C C 1.675 176.686 174.990 0.034 0.000 1.386 82 C CA -0.540 58.609 59.018 0.219 0.000 1.494 82 C CB 1.493 29.302 27.740 0.115 0.000 1.905 82 C HN 0.543 nan 8.230 nan 0.000 0.456 83 V N 1.108 120.928 119.914 -0.156 0.000 2.427 83 V HA -0.074 4.045 4.120 -0.001 0.000 0.248 83 V C 1.345 177.364 176.094 -0.125 0.000 1.051 83 V CA 1.939 64.067 62.300 -0.285 0.000 1.048 83 V CB -0.354 31.287 31.823 -0.303 0.000 0.666 83 V HN 0.875 nan 8.190 nan 0.000 0.456 84 S N -0.289 115.393 115.700 -0.030 0.000 2.531 84 S HA 0.042 4.512 4.470 -0.001 0.000 0.279 84 S C 1.344 175.972 174.600 0.046 0.000 1.305 84 S CA 0.151 58.349 58.200 -0.005 0.000 1.058 84 S CB 1.267 64.468 63.200 0.001 0.000 0.899 84 S HN 0.479 nan 8.310 nan 0.000 0.493 85 T N 5.203 119.776 114.554 0.031 0.000 2.770 85 T HA -0.016 4.334 4.350 -0.001 0.000 0.263 85 T C 2.159 176.803 174.700 -0.093 0.000 1.039 85 T CA 1.323 63.412 62.100 -0.020 0.000 1.142 85 T CB -0.595 68.250 68.868 -0.039 0.000 0.868 85 T HN 0.789 nan 8.240 nan 0.000 0.435 86 A N 1.864 124.645 122.820 -0.064 0.000 1.908 86 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 86 A C 2.198 179.745 177.584 -0.062 0.000 1.181 86 A CA 1.688 53.686 52.037 -0.065 0.000 0.627 86 A CB -0.552 18.419 19.000 -0.048 0.000 0.818 86 A HN 0.587 nan 8.150 nan 0.000 0.445 87 E N -0.134 120.041 120.200 -0.042 0.000 2.072 87 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 87 E C 2.288 178.854 176.600 -0.057 0.000 0.985 87 E CA 1.241 57.620 56.400 -0.035 0.000 0.801 87 E CB -0.192 29.504 29.700 -0.006 0.000 0.750 87 E HN 0.584 nan 8.360 nan 0.000 0.452 88 S N 1.243 116.902 115.700 -0.069 0.000 2.382 88 S HA -0.196 4.273 4.470 -0.001 0.000 0.228 88 S C 1.960 176.469 174.600 -0.151 0.000 1.027 88 S CA 1.050 59.180 58.200 -0.117 0.000 0.991 88 S CB -0.171 62.930 63.200 -0.165 0.000 0.823 88 S HN 0.269 nan 8.310 nan 0.000 0.469 89 Q N 0.784 120.495 119.800 -0.148 0.000 2.084 89 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 89 Q C 2.424 178.353 176.000 -0.119 0.000 0.978 89 Q CA 1.246 56.966 55.803 -0.139 0.000 0.844 89 Q CB -0.198 28.465 28.738 -0.124 0.000 0.898 89 Q HN 0.601 nan 8.270 nan 0.000 0.426 90 Q N 0.714 120.453 119.800 -0.101 0.000 2.061 90 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 90 Q C 2.026 177.956 176.000 -0.117 0.000 0.984 90 Q CA 1.139 56.886 55.803 -0.094 0.000 0.846 90 Q CB -0.032 28.665 28.738 -0.068 0.000 0.902 90 Q HN 0.401 nan 8.270 nan 0.000 0.421 91 L N 0.050 121.200 121.223 -0.122 0.000 2.141 91 L HA -0.124 4.216 4.340 -0.001 0.000 0.209 91 L C 2.569 179.323 176.870 -0.193 0.000 1.094 91 L CA 0.762 55.512 54.840 -0.150 0.000 0.763 91 L CB -0.582 41.389 42.059 -0.147 0.000 0.908 91 L HN 0.296 nan 8.230 nan 0.000 0.437 92 A N 0.298 123.013 122.820 -0.175 0.000 1.877 92 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 92 A C 2.553 180.037 177.584 -0.166 0.000 1.186 92 A CA 1.760 53.695 52.037 -0.169 0.000 0.620 92 A CB -0.699 18.216 19.000 -0.142 0.000 0.822 92 A HN 0.386 nan 8.150 nan 0.000 0.443 93 A N -0.643 122.083 122.820 -0.156 0.000 1.933 93 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 93 A C 2.428 179.871 177.584 -0.235 0.000 1.175 93 A CA 2.118 54.060 52.037 -0.157 0.000 0.628 93 A CB -0.780 18.143 19.000 -0.130 0.000 0.814 93 A HN 0.457 nan 8.150 nan 0.000 0.444 94 S N -0.267 115.253 115.700 -0.300 0.000 2.387 94 S HA 0.039 4.509 4.470 -0.001 0.000 0.226 94 S C 2.299 176.496 174.600 -0.673 0.000 1.026 94 S CA 0.982 58.847 58.200 -0.558 0.000 0.972 94 S CB -0.403 62.543 63.200 -0.423 0.000 0.814 94 S HN 0.791 nan 8.310 nan 0.000 0.477 95 A N 1.897 124.493 122.820 -0.373 0.000 1.933 95 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 95 A C 1.993 179.551 177.584 -0.043 0.000 1.175 95 A CA 2.038 53.915 52.037 -0.266 0.000 0.628 95 A CB -0.510 18.271 19.000 -0.365 0.000 0.814 95 A HN 0.381 nan 8.150 nan 0.000 0.444 96 K N 0.307 120.644 120.400 -0.105 0.000 2.026 96 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 96 K C 2.160 178.735 176.600 -0.041 0.000 1.048 96 K CA 1.854 58.119 56.287 -0.037 0.000 0.929 96 K CB -0.424 32.038 32.500 -0.064 0.000 0.713 96 K HN 0.402 nan 8.250 nan 0.000 0.439 97 R N -0.928 119.472 120.500 -0.168 0.000 2.105 97 R HA -0.153 4.186 4.340 -0.001 0.000 0.239 97 R C 1.311 177.614 176.300 0.006 0.000 1.135 97 R CA 1.602 57.608 56.100 -0.158 0.000 0.967 97 R CB -0.260 29.844 30.300 -0.327 0.000 0.861 97 R HN 0.287 nan 8.270 nan 0.000 0.442 98 Y N -0.655 119.713 120.300 0.113 0.000 2.529 98 Y HA 0.263 4.813 4.550 -0.001 0.000 0.290 98 Y C 1.448 177.431 175.900 0.139 0.000 1.177 98 Y CA 0.337 58.530 58.100 0.155 0.000 1.305 98 Y CB -0.002 38.622 38.460 0.273 0.000 1.047 98 Y HN 0.367 nan 8.280 nan 0.000 0.522 99 G N -0.599 108.354 108.800 0.254 0.000 2.149 99 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.235 99 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.235 99 G C -0.097 174.864 174.900 0.101 0.000 1.018 99 G CA -0.502 44.679 45.100 0.135 0.000 0.728 99 G HN 0.141 nan 8.290 nan 0.000 0.508 100 F N 0.570 120.548 119.950 0.047 0.000 2.444 100 F HA 0.339 4.865 4.527 -0.001 0.000 0.331 100 F C 1.649 177.462 175.800 0.021 0.000 1.167 100 F CA 0.137 58.156 58.000 0.031 0.000 1.262 100 F CB 0.585 39.597 39.000 0.021 0.000 1.196 100 F HN 0.037 nan 8.300 nan 0.000 0.583 101 D N 0.671 121.168 120.400 0.160 0.000 2.305 101 D HA 0.243 4.882 4.640 -0.001 0.000 0.206 101 D C 0.254 176.632 176.300 0.130 0.000 0.974 101 D CA 0.788 54.854 54.000 0.110 0.000 0.871 101 D CB 0.375 41.219 40.800 0.074 0.000 0.947 101 D HN 0.401 nan 8.370 nan 0.000 0.516 102 A N 0.008 122.932 122.820 0.172 0.000 2.566 102 A HA 0.519 4.839 4.320 -0.001 0.000 0.290 102 A C -0.964 176.680 177.584 0.101 0.000 1.071 102 A CA -0.676 51.438 52.037 0.129 0.000 0.658 102 A CB 1.060 20.143 19.000 0.138 0.000 1.285 102 A HN -0.041 nan 8.150 nan 0.000 0.427 103 V N -1.836 118.111 119.914 0.055 0.000 3.103 103 V HA 1.014 5.134 4.120 -0.001 0.000 0.318 103 V C -0.034 176.089 176.094 0.049 0.000 1.114 103 V CA -0.176 62.116 62.300 -0.013 0.000 1.020 103 V CB 1.520 33.312 31.823 -0.052 0.000 1.085 103 V HN 1.883 nan 8.190 nan 0.000 0.446 104 S N 0.120 115.830 115.700 0.017 0.000 2.550 104 S HA 0.889 5.359 4.470 -0.001 0.000 0.270 104 S C -1.002 173.674 174.600 0.127 0.000 1.145 104 S CA 0.079 58.386 58.200 0.179 0.000 0.852 104 S CB 1.652 65.041 63.200 0.316 0.000 1.119 104 S HN 2.359 nan 8.310 nan 0.000 0.465 105 A N 2.229 125.281 122.820 0.386 0.000 2.465 105 A HA 0.676 4.995 4.320 -0.001 0.000 0.292 105 A C -0.596 177.399 177.584 0.686 0.000 1.041 105 A CA -0.486 51.748 52.037 0.328 0.000 0.718 105 A CB 1.248 20.310 19.000 0.103 0.000 1.266 105 A HN 1.273 nan 8.150 nan 0.000 0.403 106 V N 2.726 123.155 119.914 0.859 0.000 2.924 106 V HA 0.499 4.619 4.120 -0.001 0.000 0.305 106 V C 0.997 177.342 176.094 0.418 0.000 1.073 106 V CA 0.674 63.319 62.300 0.576 0.000 1.098 106 V CB 1.294 33.383 31.823 0.444 0.000 1.000 106 V HN 1.391 nan 8.190 nan 0.000 0.484 107 T N 6.272 121.026 114.554 0.334 0.000 2.871 107 T HA 0.194 4.544 4.350 -0.001 0.000 0.296 107 T C -2.329 172.550 174.700 0.298 0.000 0.998 107 T CA -0.910 61.363 62.100 0.288 0.000 1.162 107 T CB 0.468 69.421 68.868 0.141 0.000 0.947 107 T HN 0.754 nan 8.240 nan 0.000 0.536 108 P HA 0.110 nan 4.420 nan 0.000 0.262 108 P C -0.381 177.099 177.300 0.299 0.000 1.182 108 P CA -0.176 62.902 63.100 -0.036 0.000 0.761 108 P CB 0.166 31.522 31.700 -0.573 0.000 0.795 109 F N 1.768 121.843 119.950 0.207 0.000 2.656 109 F HA 0.512 5.039 4.527 -0.001 0.000 0.394 109 F C 1.706 177.615 175.800 0.180 0.000 1.168 109 F CA -1.299 56.799 58.000 0.162 0.000 1.135 109 F CB -0.523 38.485 39.000 0.014 0.000 1.480 109 F HN 0.439 nan 8.300 nan 0.000 0.500 110 Y N -1.223 119.187 120.300 0.184 0.000 2.736 110 Y HA -0.394 4.156 4.550 -0.000 0.000 0.479 110 Y C -0.291 175.466 175.900 -0.239 0.000 1.110 110 Y CA 1.500 59.544 58.100 -0.093 0.000 2.900 110 Y CB -1.724 36.565 38.460 -0.284 0.000 1.048 110 Y HN 0.517 nan 8.280 nan 0.000 0.588 111 Y N 3.843 124.100 120.300 -0.071 0.000 2.411 111 Y HA 0.363 4.913 4.550 -0.001 0.000 0.333 111 Y C -1.989 173.467 175.900 -0.740 0.000 1.186 111 Y CA -1.990 55.828 58.100 -0.470 0.000 1.381 111 Y CB -0.175 37.867 38.460 -0.696 0.000 1.273 111 Y HN -0.008 nan 8.280 nan 0.000 0.546 112 P HA 0.185 nan 4.420 nan 0.000 0.287 112 P C -1.213 175.835 177.300 -0.421 0.000 1.294 112 P CA -0.046 62.889 63.100 -0.275 0.000 0.776 112 P CB 0.262 31.880 31.700 -0.137 0.000 0.889 113 F N 0.526 120.494 119.950 0.029 0.000 2.492 113 F HA 0.428 4.955 4.527 -0.001 0.000 0.327 113 F C 1.218 177.020 175.800 0.003 0.000 1.079 113 F CA -0.635 57.298 58.000 -0.112 0.000 0.967 113 F CB 1.231 39.952 39.000 -0.465 0.000 1.169 113 F HN 0.186 nan 8.300 nan 0.000 0.472 114 S N 1.565 117.390 115.700 0.207 0.000 2.614 114 S HA 0.133 4.602 4.470 -0.001 0.000 0.265 114 S C 0.828 175.625 174.600 0.328 0.000 1.303 114 S CA -0.426 57.911 58.200 0.227 0.000 1.000 114 S CB 0.364 63.656 63.200 0.153 0.000 0.935 114 S HN 0.593 nan 8.310 nan 0.000 0.551 115 F N 1.196 121.282 119.950 0.226 0.000 2.171 115 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 115 F C 2.392 178.314 175.800 0.203 0.000 1.090 115 F CA 1.907 60.062 58.000 0.258 0.000 1.293 115 F CB -0.552 38.544 39.000 0.160 0.000 1.013 115 F HN 0.952 nan 8.300 nan 0.000 0.486 116 E N 0.110 120.350 120.200 0.067 0.000 2.110 116 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 116 E C 1.961 178.510 176.600 -0.086 0.000 0.988 116 E CA 1.679 58.049 56.400 -0.050 0.000 0.804 116 E CB -0.225 29.495 29.700 0.034 0.000 0.745 116 E HN 0.608 nan 8.360 nan 0.000 0.458 117 E N -0.556 119.612 120.200 -0.053 0.000 2.150 117 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 117 E C 2.166 178.642 176.600 -0.207 0.000 0.985 117 E CA 0.759 57.079 56.400 -0.134 0.000 0.814 117 E CB -0.087 29.535 29.700 -0.129 0.000 0.752 117 E HN 0.426 nan 8.360 nan 0.000 0.466 118 H N -0.074 118.933 119.070 -0.105 0.000 2.357 118 H HA -0.074 4.482 4.556 -0.001 0.000 0.301 118 H C 2.349 177.671 175.328 -0.010 0.000 1.082 118 H CA 1.082 57.088 56.048 -0.071 0.000 1.342 118 H CB -0.300 29.489 29.762 0.046 0.000 1.389 118 H HN 0.267 nan 8.280 nan 0.000 0.511 119 C N 0.888 120.131 119.300 -0.095 0.000 2.432 119 C HA -0.115 4.345 4.460 -0.001 0.000 0.277 119 C C 2.441 177.444 174.990 0.021 0.000 1.249 119 C CA 0.798 59.766 59.018 -0.083 0.000 1.725 119 C CB -0.537 27.030 27.740 -0.288 0.000 2.028 119 C HN 0.555 nan 8.230 nan 0.000 0.477 120 D N -0.762 119.618 120.400 -0.032 0.000 2.218 120 D HA -0.133 4.507 4.640 -0.001 0.000 0.204 120 D C 1.719 178.004 176.300 -0.026 0.000 0.976 120 D CA 1.392 55.374 54.000 -0.030 0.000 0.853 120 D CB -0.555 40.213 40.800 -0.052 0.000 0.939 120 D HN 0.671 nan 8.370 nan 0.000 0.481 121 H N -0.434 118.544 119.070 -0.153 0.000 2.321 121 H HA -0.154 4.402 4.556 -0.001 0.000 0.300 121 H C 1.701 176.909 175.328 -0.201 0.000 1.087 121 H CA 1.665 57.569 56.048 -0.240 0.000 1.319 121 H CB -0.295 29.243 29.762 -0.373 0.000 1.379 121 H HN 0.098 nan 8.280 nan 0.000 0.501 122 Y N 0.550 120.842 120.300 -0.013 0.000 2.224 122 Y HA -0.120 4.430 4.550 -0.001 0.000 0.289 122 Y C 2.763 178.610 175.900 -0.089 0.000 1.146 122 Y CA 1.497 59.564 58.100 -0.055 0.000 1.182 122 Y CB -0.184 38.290 38.460 0.023 0.000 0.983 122 Y HN 0.151 nan 8.280 nan 0.000 0.524 123 R N -0.399 120.144 120.500 0.072 0.000 2.073 123 R HA -0.175 4.165 4.340 -0.001 0.000 0.234 123 R C 2.519 178.794 176.300 -0.041 0.000 1.134 123 R CA 1.278 57.386 56.100 0.014 0.000 0.952 123 R CB -0.684 29.616 30.300 0.000 0.000 0.850 123 R HN 0.319 nan 8.270 nan 0.000 0.433 124 A N 1.088 123.854 122.820 -0.091 0.000 1.933 124 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 124 A C 2.139 179.636 177.584 -0.145 0.000 1.175 124 A CA 1.241 53.206 52.037 -0.120 0.000 0.628 124 A CB -0.449 18.461 19.000 -0.149 0.000 0.814 124 A HN 0.199 nan 8.150 nan 0.000 0.444 125 I N -0.593 119.857 120.570 -0.201 0.000 2.353 125 I HA -0.194 3.976 4.170 -0.001 0.000 0.248 125 I C 2.196 178.256 176.117 -0.096 0.000 1.119 125 I CA 0.976 62.163 61.300 -0.189 0.000 1.417 125 I CB -0.268 37.574 38.000 -0.263 0.000 1.078 125 I HN 0.279 nan 8.210 nan 0.000 0.421 126 I N 0.875 121.416 120.570 -0.047 0.000 2.286 126 I HA -0.306 3.864 4.170 -0.001 0.000 0.248 126 I C 2.261 178.360 176.117 -0.030 0.000 1.115 126 I CA 1.535 62.827 61.300 -0.015 0.000 1.392 126 I CB -0.368 37.641 38.000 0.015 0.000 1.065 126 I HN 0.274 nan 8.210 nan 0.000 0.418 127 D N 0.583 120.958 120.400 -0.041 0.000 2.097 127 D HA -0.174 4.466 4.640 -0.001 0.000 0.195 127 D C 2.162 178.432 176.300 -0.050 0.000 0.989 127 D CA 1.614 55.590 54.000 -0.041 0.000 0.827 127 D CB 0.075 40.848 40.800 -0.046 0.000 0.966 127 D HN 0.096 nan 8.370 nan 0.000 0.456 128 S N -0.614 115.045 115.700 -0.068 0.000 2.453 128 S HA 0.051 4.520 4.470 -0.001 0.000 0.231 128 S C 1.924 176.480 174.600 -0.075 0.000 1.005 128 S CA 0.667 58.821 58.200 -0.076 0.000 0.949 128 S CB -0.138 63.004 63.200 -0.097 0.000 0.774 128 S HN 0.464 nan 8.310 nan 0.000 0.510 129 A N 1.198 123.978 122.820 -0.065 0.000 2.172 129 A HA 0.039 4.358 4.320 -0.001 0.000 0.216 129 A C 0.841 178.403 177.584 -0.038 0.000 1.154 129 A CA 0.806 52.810 52.037 -0.055 0.000 0.701 129 A CB -0.522 18.456 19.000 -0.037 0.000 0.789 129 A HN 0.409 nan 8.150 nan 0.000 0.465 130 D N -2.687 117.692 120.400 -0.035 0.000 2.740 130 D HA -0.089 4.551 4.640 -0.001 0.000 0.231 130 D C 0.992 177.285 176.300 -0.012 0.000 1.194 130 D CA 1.890 55.875 54.000 -0.025 0.000 0.673 130 D CB -1.354 39.426 40.800 -0.032 0.000 0.995 130 D HN 1.244 nan 8.370 nan 0.000 0.411 131 G N -0.811 107.986 108.800 -0.005 0.000 2.284 131 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 131 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 131 G C 0.464 175.373 174.900 0.015 0.000 1.009 131 G CA -0.043 45.060 45.100 0.005 0.000 0.625 131 G HN 0.542 nan 8.290 nan 0.000 0.501 132 L N 3.616 124.849 121.223 0.017 0.000 2.410 132 L HA 0.332 4.671 4.340 -0.001 0.000 0.273 132 L C -1.291 175.600 176.870 0.036 0.000 1.152 132 L CA -1.542 53.318 54.840 0.034 0.000 0.855 132 L CB 0.408 42.491 42.059 0.039 0.000 1.129 132 L HN 0.121 nan 8.230 nan 0.000 0.463 133 P HA 0.051 nan 4.420 nan 0.000 0.271 133 P C -0.683 176.657 177.300 0.067 0.000 1.216 133 P CA -0.546 62.585 63.100 0.051 0.000 0.776 133 P CB 1.113 32.847 31.700 0.056 0.000 0.881 134 M N 3.927 123.565 119.600 0.064 0.000 2.233 134 M HA 0.253 4.733 4.480 -0.001 0.000 0.355 134 M C -1.297 175.068 176.300 0.107 0.000 1.191 134 M CA -0.397 54.958 55.300 0.091 0.000 1.101 134 M CB 0.689 33.347 32.600 0.097 0.000 1.592 134 M HN 0.030 nan 8.290 nan 0.000 0.461 135 V N 6.571 126.582 119.914 0.162 0.000 2.311 135 V HA 0.342 4.462 4.120 -0.001 0.000 0.275 135 V C -0.268 175.957 176.094 0.219 0.000 1.022 135 V CA -0.902 61.516 62.300 0.196 0.000 0.830 135 V CB 0.841 32.828 31.823 0.273 0.000 1.012 135 V HN 0.750 nan 8.190 nan 0.000 0.452 136 V N 5.116 125.097 119.914 0.112 0.000 2.740 136 V HA 0.079 4.199 4.120 -0.001 0.000 0.303 136 V C -0.284 175.982 176.094 0.287 0.000 1.054 136 V CA 0.018 62.364 62.300 0.076 0.000 1.106 136 V CB 0.637 32.357 31.823 -0.173 0.000 0.957 136 V HN 0.723 nan 8.190 nan 0.000 0.486 137 Y N 5.266 125.714 120.300 0.247 0.000 2.376 137 Y HA 0.347 4.897 4.550 -0.001 0.000 0.326 137 Y C 0.011 176.025 175.900 0.189 0.000 0.970 137 Y CA -1.762 56.478 58.100 0.234 0.000 1.248 137 Y CB 1.065 39.740 38.460 0.358 0.000 1.117 137 Y HN 0.757 nan 8.280 nan 0.000 0.476 138 N N 7.131 126.023 118.700 0.319 0.000 2.485 138 N HA 0.344 5.084 4.740 -0.001 0.000 0.243 138 N C -1.150 174.361 175.510 0.002 0.000 0.987 138 N CA -0.072 53.041 53.050 0.106 0.000 0.940 138 N CB 0.530 39.074 38.487 0.096 0.000 1.122 138 N HN 0.784 nan 8.380 nan 0.000 0.509 139 I N 6.713 127.193 120.570 -0.150 0.000 2.867 139 I HA 0.303 4.472 4.170 -0.001 0.000 0.282 139 I C -1.887 174.162 176.117 -0.113 0.000 1.437 139 I CA -2.017 59.170 61.300 -0.187 0.000 0.918 139 I CB 1.329 39.068 38.000 -0.435 0.000 1.612 139 I HN 0.443 nan 8.210 nan 0.000 0.592 140 P HA -0.230 nan 4.420 nan 0.000 0.216 140 P C 1.413 178.710 177.300 -0.006 0.000 1.150 140 P CA 1.876 64.971 63.100 -0.009 0.000 0.843 140 P CB 0.224 31.936 31.700 0.020 0.000 0.787 141 A N -0.174 122.662 122.820 0.027 0.000 1.940 141 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 141 A C 2.417 179.989 177.584 -0.019 0.000 1.176 141 A CA 1.584 53.642 52.037 0.035 0.000 0.631 141 A CB -1.323 17.750 19.000 0.122 0.000 0.814 141 A HN 0.192 nan 8.150 nan 0.000 0.446 142 L N -0.763 120.420 121.223 -0.066 0.000 2.316 142 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 142 L C 2.819 179.550 176.870 -0.233 0.000 1.070 142 L CA 1.117 55.871 54.840 -0.143 0.000 0.820 142 L CB -0.347 41.617 42.059 -0.158 0.000 0.992 142 L HN 0.538 nan 8.230 nan 0.000 0.466 143 S N -0.309 115.273 115.700 -0.198 0.000 2.414 143 S HA 0.031 4.500 4.470 -0.001 0.000 0.227 143 S C 1.716 176.306 174.600 -0.016 0.000 1.022 143 S CA 0.785 58.901 58.200 -0.140 0.000 0.958 143 S CB 0.149 63.327 63.200 -0.037 0.000 0.797 143 S HN 0.516 nan 8.310 nan 0.000 0.493 144 G N 0.241 109.026 108.800 -0.024 0.000 2.179 144 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 144 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 144 G C 0.048 174.966 174.900 0.030 0.000 0.977 144 G CA 0.127 45.226 45.100 -0.002 0.000 0.641 144 G HN 0.807 nan 8.290 nan 0.000 0.533 145 V N 1.438 121.381 119.914 0.047 0.000 2.385 145 V HA 0.412 4.532 4.120 -0.001 0.000 0.269 145 V C 0.428 176.536 176.094 0.024 0.000 1.043 145 V CA -0.202 62.133 62.300 0.058 0.000 0.906 145 V CB 1.325 33.185 31.823 0.062 0.000 0.995 145 V HN 0.302 nan 8.190 nan 0.000 0.467 146 K N 6.439 126.854 120.400 0.025 0.000 2.334 146 K HA 0.584 4.904 4.320 -0.001 0.000 0.265 146 K C -0.892 175.708 176.600 0.000 0.000 1.039 146 K CA -0.336 55.958 56.287 0.012 0.000 0.920 146 K CB 1.301 33.808 32.500 0.011 0.000 1.160 146 K HN 0.524 nan 8.250 nan 0.000 0.451 147 L N 2.039 123.255 121.223 -0.011 0.000 2.360 147 L HA 0.369 4.708 4.340 -0.001 0.000 0.271 147 L C 0.976 177.807 176.870 -0.064 0.000 1.057 147 L CA -0.753 54.061 54.840 -0.042 0.000 0.803 147 L CB 1.385 43.433 42.059 -0.018 0.000 1.207 147 L HN 0.652 nan 8.230 nan 0.000 0.445 148 T N -1.536 112.947 114.554 -0.120 0.000 2.881 148 T HA 0.220 4.570 4.350 -0.001 0.000 0.278 148 T C 0.808 175.444 174.700 -0.106 0.000 0.982 148 T CA -0.753 61.282 62.100 -0.108 0.000 0.989 148 T CB 1.303 70.092 68.868 -0.131 0.000 1.058 148 T HN 0.463 nan 8.240 nan 0.000 0.529 149 L N 0.549 121.718 121.223 -0.090 0.000 2.083 149 L HA -0.019 4.321 4.340 -0.001 0.000 0.209 149 L C 1.943 178.774 176.870 -0.065 0.000 1.083 149 L CA 1.940 56.734 54.840 -0.076 0.000 0.752 149 L CB -1.141 40.859 42.059 -0.098 0.000 0.899 149 L HN 0.709 nan 8.230 nan 0.000 0.433 150 D N -0.700 119.646 120.400 -0.091 0.000 2.117 150 D HA -0.212 4.428 4.640 -0.001 0.000 0.197 150 D C 2.148 178.374 176.300 -0.123 0.000 0.987 150 D CA 1.464 55.413 54.000 -0.085 0.000 0.829 150 D CB -0.068 40.674 40.800 -0.096 0.000 0.961 150 D HN 0.570 nan 8.370 nan 0.000 0.460 151 Q N 0.084 119.717 119.800 -0.278 0.000 2.079 151 Q HA -0.055 4.285 4.340 -0.001 0.000 0.200 151 Q C 2.516 178.484 176.000 -0.053 0.000 0.974 151 Q CA 0.659 56.148 55.803 -0.524 0.000 0.840 151 Q CB 0.055 28.209 28.738 -0.972 0.000 0.898 151 Q HN 0.341 nan 8.270 nan 0.000 0.430 152 I N 1.243 121.794 120.570 -0.031 0.000 2.226 152 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 152 I C 1.785 177.932 176.117 0.050 0.000 1.100 152 I CA 0.761 62.080 61.300 0.032 0.000 1.374 152 I CB -0.339 37.667 38.000 0.010 0.000 1.057 152 I HN 0.240 nan 8.210 nan 0.000 0.413 153 N N 0.399 119.149 118.700 0.083 0.000 2.149 153 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 153 N C 1.842 177.425 175.510 0.122 0.000 1.019 153 N CA 1.762 54.917 53.050 0.175 0.000 0.857 153 N CB -0.599 38.007 38.487 0.197 0.000 0.997 153 N HN 0.319 nan 8.380 nan 0.000 0.426 154 T N 1.968 116.608 114.554 0.144 0.000 2.777 154 T HA 0.025 4.374 4.350 -0.001 0.000 0.266 154 T C 2.159 176.944 174.700 0.142 0.000 1.040 154 T CA 0.578 62.792 62.100 0.189 0.000 1.141 154 T CB -0.180 68.899 68.868 0.351 0.000 0.868 154 T HN 0.132 nan 8.240 nan 0.000 0.444 155 L N 1.416 122.733 121.223 0.156 0.000 2.046 155 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 155 L C 2.711 179.517 176.870 -0.108 0.000 1.077 155 L CA 1.119 55.955 54.840 -0.007 0.000 0.747 155 L CB -0.796 41.236 42.059 -0.045 0.000 0.896 155 L HN 0.257 nan 8.230 nan 0.000 0.432 156 V N -3.677 116.164 119.914 -0.122 0.000 3.305 156 V HA -0.080 4.039 4.120 -0.001 0.000 0.269 156 V C 1.886 177.878 176.094 -0.169 0.000 1.157 156 V CA 1.571 63.753 62.300 -0.196 0.000 1.157 156 V CB -1.117 30.505 31.823 -0.336 0.000 0.772 156 V HN 0.591 nan 8.190 nan 0.000 0.498 157 T N -2.407 112.096 114.554 -0.085 0.000 3.092 157 T HA 0.414 4.763 4.350 -0.001 0.000 0.258 157 T C 0.468 175.165 174.700 -0.005 0.000 1.031 157 T CA -0.303 61.782 62.100 -0.024 0.000 0.925 157 T CB -0.357 68.541 68.868 0.049 0.000 1.036 157 T HN 0.395 nan 8.240 nan 0.000 0.544 158 L N 2.068 123.280 121.223 -0.019 0.000 2.461 158 L HA 0.299 4.639 4.340 -0.001 0.000 0.272 158 L C -2.145 174.723 176.870 -0.005 0.000 1.197 158 L CA -2.132 52.704 54.840 -0.006 0.000 0.836 158 L CB 0.083 42.133 42.059 -0.016 0.000 1.105 158 L HN -0.023 nan 8.230 nan 0.000 0.477 159 P HA 0.042 nan 4.420 nan 0.000 0.263 159 P C 0.620 177.924 177.300 0.006 0.000 1.195 159 P CA 0.826 63.930 63.100 0.006 0.000 0.762 159 P CB 0.679 32.384 31.700 0.007 0.000 0.799 160 G N 1.564 110.367 108.800 0.006 0.000 2.213 160 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.236 160 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.236 160 G C 0.087 174.994 174.900 0.012 0.000 0.991 160 G CA -0.264 44.842 45.100 0.011 0.000 0.629 160 G HN 0.521 nan 8.290 nan 0.000 0.517 161 V N 1.276 121.189 119.914 -0.002 0.000 2.530 161 V HA 0.587 4.707 4.120 -0.001 0.000 0.282 161 V C 1.426 177.513 176.094 -0.013 0.000 1.048 161 V CA 1.073 63.365 62.300 -0.013 0.000 0.997 161 V CB 1.431 33.218 31.823 -0.059 0.000 0.987 161 V HN 0.736 nan 8.190 nan 0.000 0.477 162 G N 2.802 111.607 108.800 0.007 0.000 3.274 162 G HA2 0.662 4.622 3.960 -0.001 0.000 0.250 162 G HA3 0.662 4.622 3.960 -0.001 0.000 0.250 162 G C 0.099 174.998 174.900 -0.003 0.000 1.024 162 G CA 0.709 45.813 45.100 0.006 0.000 0.840 162 G HN 1.077 nan 8.290 nan 0.000 0.522 163 A N -0.635 122.189 122.820 0.007 0.000 2.540 163 A HA 0.723 5.042 4.320 -0.001 0.000 0.291 163 A C -2.460 175.140 177.584 0.028 0.000 1.083 163 A CA -0.589 51.446 52.037 -0.003 0.000 0.650 163 A CB 1.255 20.299 19.000 0.073 0.000 1.292 163 A HN 0.839 nan 8.150 nan 0.000 0.435 164 L N 0.217 121.455 121.223 0.026 0.000 2.438 164 L HA 0.663 5.003 4.340 -0.001 0.000 0.270 164 L C -0.557 176.411 176.870 0.164 0.000 0.972 164 L CA -0.232 54.651 54.840 0.071 0.000 0.831 164 L CB 1.817 43.875 42.059 -0.002 0.000 1.273 164 L HN 0.716 nan 8.230 nan 0.000 0.405 165 K N 3.579 124.091 120.400 0.187 0.000 2.264 165 K HA 0.355 4.675 4.320 -0.001 0.000 0.277 165 K C -0.763 175.925 176.600 0.146 0.000 1.067 165 K CA -0.473 55.887 56.287 0.120 0.000 0.900 165 K CB 0.980 33.325 32.500 -0.258 0.000 1.124 165 K HN 0.706 nan 8.250 nan 0.000 0.469 166 Q N 3.195 123.056 119.800 0.103 0.000 2.569 166 Q HA 0.146 4.486 4.340 -0.001 0.000 0.226 166 Q C -1.206 174.809 176.000 0.025 0.000 1.136 166 Q CA -0.113 55.738 55.803 0.080 0.000 0.947 166 Q CB 0.894 29.671 28.738 0.064 0.000 1.218 166 Q HN 0.456 nan 8.270 nan 0.000 0.547 167 T N 2.377 116.927 114.554 -0.006 0.000 3.579 167 T HA 0.379 4.729 4.350 -0.001 0.000 0.328 167 T C -0.837 173.752 174.700 -0.184 0.000 1.481 167 T CA -0.122 61.814 62.100 -0.272 0.000 1.144 167 T CB -0.158 68.537 68.868 -0.288 0.000 1.205 167 T HN 0.417 nan 8.240 nan 0.000 0.812 168 S N 0.772 116.497 115.700 0.043 0.000 2.536 168 S HA 0.597 5.067 4.470 -0.001 0.000 0.271 168 S C 0.993 175.807 174.600 0.358 0.000 1.134 168 S CA -0.565 57.786 58.200 0.253 0.000 0.897 168 S CB 1.483 64.762 63.200 0.132 0.000 1.094 168 S HN 0.485 nan 8.310 nan 0.000 0.473 169 G N 1.497 110.494 108.800 0.328 0.000 3.141 169 G HA2 0.121 4.081 3.960 -0.001 0.000 0.218 169 G HA3 0.121 4.081 3.960 -0.001 0.000 0.218 169 G C 0.065 175.040 174.900 0.124 0.000 1.170 169 G CA -0.127 45.087 45.100 0.190 0.000 0.769 169 G HN 0.679 nan 8.290 nan 0.000 0.546 170 D N 1.120 121.594 120.400 0.124 0.000 2.402 170 D HA 0.139 4.779 4.640 -0.001 0.000 0.235 170 D C 1.441 177.807 176.300 0.109 0.000 1.226 170 D CA -0.320 53.744 54.000 0.106 0.000 0.918 170 D CB 0.404 41.257 40.800 0.089 0.000 1.043 170 D HN 0.079 nan 8.370 nan 0.000 0.506 171 L N 3.456 124.749 121.223 0.115 0.000 2.599 171 L HA -0.082 4.258 4.340 -0.001 0.000 0.230 171 L C 1.539 178.503 176.870 0.157 0.000 1.141 171 L CA 0.141 55.046 54.840 0.109 0.000 0.877 171 L CB -0.322 41.788 42.059 0.085 0.000 1.009 171 L HN 0.439 nan 8.230 nan 0.000 0.447 172 Y N 1.179 121.491 120.300 0.021 0.000 2.243 172 Y HA -0.199 4.350 4.550 -0.000 0.000 0.293 172 Y C 2.549 178.459 175.900 0.016 0.000 1.124 172 Y CA 1.438 59.546 58.100 0.013 0.000 1.159 172 Y CB -0.350 38.116 38.460 0.010 0.000 1.008 172 Y HN 0.171 nan 8.280 nan 0.000 0.527 173 Q N -0.507 119.262 119.800 -0.051 0.000 2.167 173 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 173 Q C 2.236 178.204 176.000 -0.053 0.000 0.970 173 Q CA 1.789 57.499 55.803 -0.155 0.000 0.855 173 Q CB -0.163 28.524 28.738 -0.086 0.000 0.911 173 Q HN 0.520 nan 8.270 nan 0.000 0.438 174 M N 0.751 120.360 119.600 0.015 0.000 2.117 174 M HA -0.187 4.292 4.480 -0.001 0.000 0.262 174 M C 1.886 178.198 176.300 0.020 0.000 1.065 174 M CA 1.711 57.027 55.300 0.027 0.000 1.114 174 M CB -0.230 32.396 32.600 0.044 0.000 1.361 174 M HN 0.175 nan 8.290 nan 0.000 0.408 175 E N -0.197 120.026 120.200 0.039 0.000 2.106 175 E HA -0.221 4.129 4.350 -0.001 0.000 0.192 175 E C 1.905 178.511 176.600 0.011 0.000 0.984 175 E CA 1.525 57.952 56.400 0.044 0.000 0.806 175 E CB -0.218 29.542 29.700 0.100 0.000 0.750 175 E HN 0.729 nan 8.360 nan 0.000 0.458 176 Q N 0.005 119.780 119.800 -0.042 0.000 2.124 176 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 176 Q C 2.443 178.411 176.000 -0.054 0.000 0.977 176 Q CA 1.354 57.102 55.803 -0.092 0.000 0.850 176 Q CB -0.033 28.564 28.738 -0.235 0.000 0.901 176 Q HN 0.358 nan 8.270 nan 0.000 0.429 177 I N 0.262 120.825 120.570 -0.012 0.000 2.202 177 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 177 I C 2.514 178.684 176.117 0.088 0.000 1.091 177 I CA 0.905 62.253 61.300 0.079 0.000 1.368 177 I CB -0.158 37.889 38.000 0.077 0.000 1.058 177 I HN 0.098 nan 8.210 nan 0.000 0.410 178 R N 1.618 122.140 120.500 0.037 0.000 2.081 178 R HA -0.197 4.142 4.340 -0.001 0.000 0.235 178 R C 2.278 178.577 176.300 -0.002 0.000 1.131 178 R CA 1.705 57.820 56.100 0.025 0.000 0.960 178 R CB -0.592 29.713 30.300 0.008 0.000 0.856 178 R HN 0.199 nan 8.270 nan 0.000 0.436 179 R N -0.116 120.370 120.500 -0.023 0.000 2.081 179 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 179 R C 1.927 178.165 176.300 -0.103 0.000 1.131 179 R CA 1.923 57.996 56.100 -0.045 0.000 0.960 179 R CB -0.269 30.012 30.300 -0.033 0.000 0.856 179 R HN 0.300 nan 8.270 nan 0.000 0.436 180 E N -0.407 119.681 120.200 -0.187 0.000 2.216 180 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 180 E C -0.339 175.898 176.600 -0.605 0.000 0.988 180 E CA 0.955 57.106 56.400 -0.416 0.000 0.834 180 E CB 0.338 29.700 29.700 -0.564 0.000 0.772 180 E HN 0.449 nan 8.360 nan 0.000 0.479 181 H N -0.108 118.950 119.070 -0.020 0.000 2.448 181 H HA 0.176 4.731 4.556 -0.001 0.000 0.237 181 H C -1.986 173.328 175.328 -0.024 0.000 1.391 181 H CA -1.649 54.387 56.048 -0.020 0.000 1.477 181 H CB 1.192 30.940 29.762 -0.023 0.000 1.520 181 H HN 0.172 nan 8.280 nan 0.000 0.502 182 P HA -0.142 nan 4.420 nan 0.000 0.219 182 P C 0.528 177.841 177.300 0.021 0.000 1.146 182 P CA 1.133 64.245 63.100 0.020 0.000 0.808 182 P CB 0.598 32.299 31.700 0.002 0.000 0.779 183 D N -0.906 119.513 120.400 0.032 0.000 2.349 183 D HA 0.080 4.720 4.640 -0.001 0.000 0.214 183 D C 0.821 177.121 176.300 -0.001 0.000 1.063 183 D CA -0.243 53.764 54.000 0.013 0.000 0.847 183 D CB -0.166 40.643 40.800 0.014 0.000 0.933 183 D HN 0.152 nan 8.370 nan 0.000 0.513 184 L N 1.585 122.816 121.223 0.012 0.000 2.453 184 L HA 0.039 4.379 4.340 -0.001 0.000 0.272 184 L C -0.227 176.591 176.870 -0.088 0.000 1.182 184 L CA -0.054 54.765 54.840 -0.035 0.000 0.858 184 L CB 0.967 43.006 42.059 -0.033 0.000 1.120 184 L HN -0.286 nan 8.230 nan 0.000 0.474 185 V N 6.796 126.628 119.914 -0.138 0.000 2.470 185 V HA 0.157 4.277 4.120 -0.001 0.000 0.276 185 V C -0.034 175.848 176.094 -0.353 0.000 1.040 185 V CA -0.207 61.935 62.300 -0.264 0.000 1.008 185 V CB 0.846 32.495 31.823 -0.289 0.000 0.990 185 V HN 0.587 nan 8.190 nan 0.000 0.477 186 L N 7.787 128.796 121.223 -0.357 0.000 2.377 186 L HA 0.526 4.866 4.340 -0.001 0.000 0.270 186 L C -0.986 175.745 176.870 -0.231 0.000 0.991 186 L CA -0.255 54.437 54.840 -0.247 0.000 0.851 186 L CB 1.064 43.061 42.059 -0.104 0.000 1.218 186 L HN 0.510 nan 8.230 nan 0.000 0.420 187 Y N 2.910 123.206 120.300 -0.006 0.000 2.336 187 Y HA 0.325 4.875 4.550 -0.001 0.000 0.335 187 Y C 0.774 176.675 175.900 0.001 0.000 1.046 187 Y CA -0.362 57.737 58.100 -0.002 0.000 1.198 187 Y CB 0.588 39.010 38.460 -0.064 0.000 1.182 187 Y HN 0.654 nan 8.280 nan 0.000 0.502 188 N N 1.420 120.243 118.700 0.205 0.000 2.497 188 N HA 0.180 4.920 4.740 -0.001 0.000 0.268 188 N C 0.989 176.581 175.510 0.136 0.000 1.171 188 N CA 0.444 53.590 53.050 0.162 0.000 0.948 188 N CB 0.906 39.505 38.487 0.187 0.000 1.069 188 N HN 0.875 nan 8.380 nan 0.000 0.460 189 G N 2.060 110.878 108.800 0.031 0.000 2.656 189 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.211 189 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.211 189 G C -0.397 174.406 174.900 -0.162 0.000 1.137 189 G CA 0.170 45.194 45.100 -0.128 0.000 0.802 189 G HN 0.539 nan 8.290 nan 0.000 0.527 190 Y N 2.189 122.544 120.300 0.091 0.000 2.454 190 Y HA 0.284 4.834 4.550 -0.000 0.000 0.345 190 Y C 0.800 176.785 175.900 0.141 0.000 0.970 190 Y CA -1.663 56.490 58.100 0.088 0.000 1.204 190 Y CB 1.268 39.779 38.460 0.085 0.000 1.122 190 Y HN 0.021 nan 8.280 nan 0.000 0.514 191 D N 0.957 121.517 120.400 0.266 0.000 2.158 191 D HA -0.237 4.402 4.640 -0.001 0.000 0.197 191 D C 1.760 178.279 176.300 0.365 0.000 0.995 191 D CA 1.666 55.827 54.000 0.269 0.000 0.846 191 D CB 0.043 40.953 40.800 0.183 0.000 0.941 191 D HN 0.694 nan 8.370 nan 0.000 0.456 192 E N 1.076 121.441 120.200 0.274 0.000 2.463 192 E HA -0.148 4.202 4.350 -0.001 0.000 0.201 192 E C 1.682 178.398 176.600 0.194 0.000 1.045 192 E CA 0.597 57.118 56.400 0.201 0.000 0.872 192 E CB -0.447 29.317 29.700 0.106 0.000 0.797 192 E HN 0.574 nan 8.360 nan 0.000 0.538 193 I N -4.411 116.307 120.570 0.247 0.000 3.994 193 I HA 0.290 4.460 4.170 -0.001 0.000 0.323 193 I C 1.255 177.517 176.117 0.243 0.000 1.501 193 I CA -0.762 60.658 61.300 0.200 0.000 1.112 193 I CB -0.221 37.869 38.000 0.151 0.000 1.254 193 I HN -0.259 nan 8.210 nan 0.000 0.495 194 F N 3.184 123.242 119.950 0.180 0.000 2.045 194 F HA -0.321 4.206 4.527 -0.001 0.000 0.297 194 F C 2.510 178.389 175.800 0.130 0.000 1.114 194 F CA 2.605 60.715 58.000 0.184 0.000 1.207 194 F CB -0.271 38.906 39.000 0.296 0.000 0.964 194 F HN 0.246 nan 8.300 nan 0.000 0.486 195 A N -0.651 122.256 122.820 0.144 0.000 1.873 195 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 195 A C 2.369 179.918 177.584 -0.057 0.000 1.193 195 A CA 2.416 54.451 52.037 -0.003 0.000 0.629 195 A CB -1.416 17.632 19.000 0.080 0.000 0.826 195 A HN 0.470 nan 8.150 nan 0.000 0.447 196 S N -0.558 115.146 115.700 0.006 0.000 2.399 196 S HA -0.033 4.436 4.470 -0.001 0.000 0.231 196 S C 2.021 176.610 174.600 -0.018 0.000 1.022 196 S CA 1.003 59.205 58.200 0.003 0.000 0.983 196 S CB -0.582 62.639 63.200 0.035 0.000 0.803 196 S HN 0.797 nan 8.310 nan 0.000 0.480 197 G N 1.725 110.507 108.800 -0.030 0.000 2.418 197 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.217 197 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.217 197 G C 1.317 176.152 174.900 -0.109 0.000 1.158 197 G CA 0.490 45.566 45.100 -0.039 0.000 0.771 197 G HN 0.428 nan 8.290 nan 0.000 0.545 198 L N -0.404 120.681 121.223 -0.230 0.000 2.046 198 L HA -0.018 4.322 4.340 -0.001 0.000 0.208 198 L C 2.702 179.503 176.870 -0.114 0.000 1.077 198 L CA 0.491 55.197 54.840 -0.225 0.000 0.747 198 L CB -0.453 41.400 42.059 -0.343 0.000 0.896 198 L HN 0.210 nan 8.230 nan 0.000 0.432 199 L N 0.370 121.541 121.223 -0.088 0.000 2.083 199 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 199 L C 2.560 179.415 176.870 -0.025 0.000 1.083 199 L CA 1.978 56.791 54.840 -0.045 0.000 0.752 199 L CB -0.638 41.404 42.059 -0.028 0.000 0.899 199 L HN 0.154 nan 8.230 nan 0.000 0.433 200 A N -1.757 121.053 122.820 -0.018 0.000 2.066 200 A HA 0.306 4.626 4.320 -0.001 0.000 0.218 200 A C 1.895 179.480 177.584 0.003 0.000 1.157 200 A CA 1.277 53.319 52.037 0.007 0.000 0.670 200 A CB -0.511 18.505 19.000 0.026 0.000 0.804 200 A HN 0.681 nan 8.150 nan 0.000 0.453 201 G N -2.928 105.861 108.800 -0.019 0.000 3.246 201 G HA2 0.323 4.283 3.960 -0.001 0.000 0.218 201 G HA3 0.323 4.283 3.960 -0.001 0.000 0.218 201 G C 0.401 175.280 174.900 -0.035 0.000 0.978 201 G CA 0.079 45.167 45.100 -0.019 0.000 0.825 201 G HN 1.196 nan 8.290 nan 0.000 0.546 202 A N 1.221 124.012 122.820 -0.048 0.000 2.483 202 A HA 0.500 4.820 4.320 -0.001 0.000 0.238 202 A C 0.827 178.363 177.584 -0.080 0.000 1.070 202 A CA 1.050 53.051 52.037 -0.060 0.000 0.770 202 A CB 0.242 19.210 19.000 -0.052 0.000 1.008 202 A HN 0.660 nan 8.150 nan 0.000 0.497 203 D N 0.109 120.461 120.400 -0.080 0.000 2.593 203 D HA 0.457 5.096 4.640 -0.001 0.000 0.241 203 D C 0.330 176.619 176.300 -0.019 0.000 1.257 203 D CA 0.491 54.454 54.000 -0.063 0.000 0.828 203 D CB -0.028 40.731 40.800 -0.067 0.000 1.049 203 D HN 0.936 nan 8.370 nan 0.000 0.490 204 G N -1.805 107.015 108.800 0.032 0.000 2.323 204 G HA2 0.558 4.518 3.960 -0.001 0.000 0.291 204 G HA3 0.558 4.518 3.960 -0.001 0.000 0.291 204 G C -1.060 174.074 174.900 0.391 0.000 1.278 204 G CA -0.343 44.890 45.100 0.221 0.000 0.860 204 G HN 0.635 nan 8.290 nan 0.000 0.504 205 G N -1.300 107.845 108.800 0.575 0.000 2.601 205 G HA2 0.641 4.601 3.960 -0.001 0.000 0.291 205 G HA3 0.641 4.601 3.960 -0.001 0.000 0.291 205 G C -1.825 173.265 174.900 0.316 0.000 1.456 205 G CA -0.577 44.852 45.100 0.549 0.000 0.804 205 G HN 0.849 nan 8.290 nan 0.000 0.499 206 I N 0.596 121.135 120.570 -0.051 0.000 2.499 206 I HA 0.694 4.863 4.170 -0.001 0.000 0.288 206 I C 0.268 175.907 176.117 -0.795 0.000 1.048 206 I CA -0.583 60.425 61.300 -0.488 0.000 1.062 206 I CB 2.371 39.925 38.000 -0.743 0.000 1.238 206 I HN 0.840 nan 8.210 nan 0.000 0.426 207 G N 2.532 110.436 108.800 -1.494 0.000 2.698 207 G HA2 0.369 4.328 3.960 -0.001 0.000 0.293 207 G HA3 0.369 4.328 3.960 -0.001 0.000 0.293 207 G C -0.055 174.307 174.900 -0.897 0.000 1.437 207 G CA -0.301 44.041 45.100 -1.263 0.000 0.852 207 G HN 0.477 nan 8.290 nan 0.000 0.499 208 S N -0.226 115.238 115.700 -0.393 0.000 2.368 208 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 208 S C 2.678 177.233 174.600 -0.074 0.000 1.029 208 S CA 2.004 60.113 58.200 -0.151 0.000 0.988 208 S CB -0.264 62.971 63.200 0.059 0.000 0.838 208 S HN 1.058 nan 8.310 nan 0.000 0.462 209 T N -0.737 113.801 114.554 -0.027 0.000 3.113 209 T HA -0.018 4.331 4.350 -0.001 0.000 0.263 209 T C 1.268 176.101 174.700 0.220 0.000 1.143 209 T CA 0.528 62.699 62.100 0.118 0.000 1.090 209 T CB -0.543 68.441 68.868 0.193 0.000 0.922 209 T HN 0.302 nan 8.240 nan 0.000 0.521 210 Y N 2.356 122.577 120.300 -0.131 0.000 2.403 210 Y HA 0.076 4.626 4.550 -0.001 0.000 0.291 210 Y C 2.364 178.229 175.900 -0.058 0.000 1.143 210 Y CA -0.559 57.461 58.100 -0.134 0.000 1.257 210 Y CB -1.052 37.265 38.460 -0.239 0.000 0.984 210 Y HN 0.350 nan 8.280 nan 0.000 0.550 211 N N 0.688 119.472 118.700 0.139 0.000 2.223 211 N HA -0.133 4.607 4.740 -0.001 0.000 0.185 211 N C 1.677 177.322 175.510 0.227 0.000 1.016 211 N CA 1.846 54.987 53.050 0.152 0.000 0.863 211 N CB -0.121 38.437 38.487 0.118 0.000 0.983 211 N HN 0.568 nan 8.380 nan 0.000 0.429 212 I N -2.696 117.969 120.570 0.157 0.000 4.181 212 I HA 0.257 4.427 4.170 -0.001 0.000 0.331 212 I C 0.953 177.007 176.117 -0.104 0.000 1.312 212 I CA 0.126 61.538 61.300 0.188 0.000 1.146 212 I CB 0.245 38.344 38.000 0.166 0.000 1.074 212 I HN -0.101 nan 8.210 nan 0.000 0.402 213 M N -0.618 118.747 119.600 -0.391 0.000 4.307 213 M HA 0.517 4.997 4.480 -0.001 0.000 0.538 213 M C 0.829 176.564 176.300 -0.942 0.000 1.979 213 M CA -0.106 54.455 55.300 -1.231 0.000 0.596 213 M CB -0.046 32.039 32.600 -0.859 0.000 1.471 213 M HN -0.064 nan 8.290 nan 0.000 0.585 214 G N 1.705 110.246 108.800 -0.431 0.000 2.475 214 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.220 214 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.220 214 G C 0.910 175.681 174.900 -0.215 0.000 1.125 214 G CA 1.547 46.529 45.100 -0.198 0.000 0.755 214 G HN 0.952 nan 8.290 nan 0.000 0.565 215 W N 0.738 121.985 121.300 -0.087 0.000 2.392 215 W HA 0.096 4.755 4.660 -0.000 0.000 0.279 215 W C 2.300 178.744 176.519 -0.125 0.000 1.225 215 W CA 0.592 57.880 57.345 -0.096 0.000 1.233 215 W CB -0.324 29.084 29.460 -0.086 0.000 1.122 215 W HN 0.035 nan 8.180 nan 0.000 0.561 216 R N -0.515 119.584 120.500 -0.669 0.000 2.092 216 R HA -0.140 4.200 4.340 -0.001 0.000 0.231 216 R C 2.091 178.099 176.300 -0.487 0.000 1.119 216 R CA 1.863 57.643 56.100 -0.533 0.000 0.970 216 R CB -0.861 28.967 30.300 -0.785 0.000 0.864 216 R HN 0.274 nan 8.270 nan 0.000 0.440 217 Y N 0.713 120.737 120.300 -0.459 0.000 2.263 217 Y HA -0.120 4.429 4.550 -0.001 0.000 0.292 217 Y C 2.566 178.311 175.900 -0.258 0.000 1.130 217 Y CA 0.854 58.602 58.100 -0.587 0.000 1.179 217 Y CB -0.105 37.607 38.460 -1.247 0.000 0.998 217 Y HN -0.022 nan 8.280 nan 0.000 0.532 218 Q N -0.452 119.310 119.800 -0.063 0.000 2.167 218 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 218 Q C 2.540 178.579 176.000 0.066 0.000 0.970 218 Q CA 1.302 57.125 55.803 0.034 0.000 0.855 218 Q CB -0.742 28.020 28.738 0.041 0.000 0.911 218 Q HN 0.603 nan 8.270 nan 0.000 0.438 219 G N 0.654 109.477 108.800 0.037 0.000 2.422 219 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.218 219 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.218 219 G C 1.544 176.481 174.900 0.061 0.000 1.140 219 G CA 0.218 45.348 45.100 0.049 0.000 0.775 219 G HN 0.261 nan 8.290 nan 0.000 0.545 220 I N 0.337 120.961 120.570 0.089 0.000 2.286 220 I HA -0.122 4.048 4.170 -0.001 0.000 0.245 220 I C 2.723 178.936 176.117 0.160 0.000 1.104 220 I CA 0.370 61.761 61.300 0.152 0.000 1.397 220 I CB -0.182 38.000 38.000 0.303 0.000 1.072 220 I HN 0.009 nan 8.210 nan 0.000 0.417 221 V N 1.188 121.233 119.914 0.218 0.000 2.287 221 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 221 V C 2.543 178.686 176.094 0.081 0.000 1.053 221 V CA 2.043 64.431 62.300 0.147 0.000 1.027 221 V CB -0.686 31.244 31.823 0.178 0.000 0.646 221 V HN 0.422 nan 8.190 nan 0.000 0.447 222 K N 0.144 120.590 120.400 0.077 0.000 2.026 222 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 222 K C 2.222 178.846 176.600 0.040 0.000 1.048 222 K CA 1.532 57.850 56.287 0.051 0.000 0.929 222 K CB -0.355 32.174 32.500 0.048 0.000 0.713 222 K HN 0.409 nan 8.250 nan 0.000 0.439 223 A N 1.395 124.241 122.820 0.043 0.000 1.908 223 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 223 A C 2.123 179.722 177.584 0.025 0.000 1.181 223 A CA 1.424 53.481 52.037 0.032 0.000 0.627 223 A CB -0.658 18.363 19.000 0.034 0.000 0.818 223 A HN 0.338 nan 8.150 nan 0.000 0.445 224 L N -0.902 120.337 121.223 0.026 0.000 2.141 224 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 224 L C 2.602 179.477 176.870 0.009 0.000 1.094 224 L CA 1.728 56.575 54.840 0.011 0.000 0.763 224 L CB -0.399 41.659 42.059 -0.002 0.000 0.908 224 L HN 0.473 nan 8.230 nan 0.000 0.437 225 K N 0.746 121.155 120.400 0.015 0.000 2.148 225 K HA -0.154 4.166 4.320 -0.001 0.000 0.204 225 K C 1.426 178.033 176.600 0.012 0.000 1.050 225 K CA 1.233 57.527 56.287 0.013 0.000 0.942 225 K CB 0.160 32.672 32.500 0.020 0.000 0.724 225 K HN 0.363 nan 8.250 nan 0.000 0.446 226 E N -0.735 119.473 120.200 0.014 0.000 2.465 226 E HA 0.074 4.423 4.350 -0.001 0.000 0.191 226 E C 0.410 177.015 176.600 0.009 0.000 1.053 226 E CA 0.293 56.700 56.400 0.012 0.000 0.869 226 E CB 0.557 30.265 29.700 0.014 0.000 0.977 226 E HN 0.537 nan 8.360 nan 0.000 0.483 227 G N 2.742 111.547 108.800 0.008 0.000 2.198 227 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 227 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 227 G C -0.188 174.717 174.900 0.008 0.000 1.025 227 G CA 0.387 45.491 45.100 0.006 0.000 0.769 227 G HN 0.287 nan 8.290 nan 0.000 0.507 228 D N 0.651 121.057 120.400 0.010 0.000 2.500 228 D HA 0.351 4.991 4.640 -0.001 0.000 0.219 228 D C 1.857 178.164 176.300 0.012 0.000 1.137 228 D CA -0.815 53.192 54.000 0.011 0.000 0.946 228 D CB -0.110 40.698 40.800 0.013 0.000 1.022 228 D HN 0.071 nan 8.370 nan 0.000 0.518 229 I N 1.996 122.571 120.570 0.009 0.000 2.142 229 I HA -0.274 3.896 4.170 -0.001 0.000 0.240 229 I C 2.164 178.287 176.117 0.011 0.000 1.078 229 I CA 1.210 62.516 61.300 0.010 0.000 1.343 229 I CB -0.692 37.312 38.000 0.007 0.000 1.046 229 I HN 0.481 nan 8.210 nan 0.000 0.405 230 Q N 0.031 119.837 119.800 0.010 0.000 2.096 230 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 230 Q C 2.200 178.207 176.000 0.011 0.000 0.982 230 Q CA 2.297 58.105 55.803 0.010 0.000 0.850 230 Q CB -0.316 28.427 28.738 0.008 0.000 0.901 230 Q HN 0.494 nan 8.270 nan 0.000 0.422 231 T N 0.829 115.391 114.554 0.013 0.000 2.746 231 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 231 T C 1.884 176.594 174.700 0.016 0.000 1.039 231 T CA 1.251 63.360 62.100 0.014 0.000 1.142 231 T CB -0.293 68.585 68.868 0.017 0.000 0.866 231 T HN 0.417 nan 8.240 nan 0.000 0.444 232 A N 1.345 124.178 122.820 0.021 0.000 1.902 232 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 232 A C 2.296 179.898 177.584 0.029 0.000 1.181 232 A CA 1.539 53.594 52.037 0.031 0.000 0.623 232 A CB -0.626 18.393 19.000 0.033 0.000 0.818 232 A HN 0.547 nan 8.150 nan 0.000 0.443 233 Q N -0.339 119.474 119.800 0.021 0.000 2.050 233 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 233 Q C 2.102 178.109 176.000 0.012 0.000 0.980 233 Q CA 1.638 57.452 55.803 0.020 0.000 0.840 233 Q CB -0.218 28.529 28.738 0.016 0.000 0.898 233 Q HN 0.642 nan 8.270 nan 0.000 0.424 234 K N 0.565 120.969 120.400 0.007 0.000 2.057 234 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 234 K C 2.131 178.723 176.600 -0.013 0.000 1.049 234 K CA 1.007 57.295 56.287 0.000 0.000 0.931 234 K CB -0.150 32.352 32.500 0.004 0.000 0.714 234 K HN 0.182 nan 8.250 nan 0.000 0.440 235 L N 0.756 121.966 121.223 -0.021 0.000 2.056 235 L HA -0.215 4.125 4.340 -0.001 0.000 0.207 235 L C 2.747 179.562 176.870 -0.092 0.000 1.078 235 L CA 1.095 55.896 54.840 -0.065 0.000 0.749 235 L CB -0.322 41.694 42.059 -0.070 0.000 0.901 235 L HN 0.194 nan 8.230 nan 0.000 0.433 236 Q N -0.126 119.654 119.800 -0.033 0.000 2.084 236 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 236 Q C 2.055 178.050 176.000 -0.008 0.000 0.978 236 Q CA 2.324 58.125 55.803 -0.002 0.000 0.844 236 Q CB -0.321 28.455 28.738 0.064 0.000 0.898 236 Q HN 0.332 nan 8.270 nan 0.000 0.426 237 T N 1.008 115.559 114.554 -0.005 0.000 2.720 237 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 237 T C 1.357 176.048 174.700 -0.015 0.000 1.037 237 T CA 1.413 63.512 62.100 -0.002 0.000 1.144 237 T CB -0.181 68.688 68.868 0.001 0.000 0.864 237 T HN 0.310 nan 8.240 nan 0.000 0.444 238 E N 0.568 120.746 120.200 -0.036 0.000 2.106 238 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 238 E C 2.564 179.123 176.600 -0.069 0.000 0.984 238 E CA 0.625 56.998 56.400 -0.045 0.000 0.806 238 E CB -0.678 28.990 29.700 -0.052 0.000 0.750 238 E HN 0.503 nan 8.360 nan 0.000 0.458 239 C N 1.369 120.599 119.300 -0.117 0.000 2.425 239 C HA -0.072 4.388 4.460 -0.001 0.000 0.277 239 C C 2.321 177.304 174.990 -0.012 0.000 1.280 239 C CA 0.552 59.494 59.018 -0.126 0.000 1.744 239 C CB -1.086 26.516 27.740 -0.229 0.000 1.989 239 C HN 0.396 nan 8.230 nan 0.000 0.491 240 N N 0.833 119.537 118.700 0.007 0.000 2.331 240 N HA -0.065 4.675 4.740 -0.001 0.000 0.180 240 N C 1.661 177.180 175.510 0.015 0.000 1.019 240 N CA 0.894 53.961 53.050 0.028 0.000 0.881 240 N CB -0.290 38.217 38.487 0.032 0.000 0.972 240 N HN 0.568 nan 8.380 nan 0.000 0.435 241 K N -0.008 120.394 120.400 0.004 0.000 2.097 241 K HA 0.020 4.340 4.320 -0.001 0.000 0.205 241 K C 1.709 178.312 176.600 0.006 0.000 1.050 241 K CA 0.652 56.942 56.287 0.005 0.000 0.938 241 K CB 0.038 32.541 32.500 0.003 0.000 0.718 241 K HN -0.021 nan 8.250 nan 0.000 0.442 242 V N 1.608 121.525 119.914 0.005 0.000 2.379 242 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 242 V C 2.102 178.205 176.094 0.015 0.000 1.044 242 V CA 1.479 63.785 62.300 0.010 0.000 1.036 242 V CB -0.319 31.509 31.823 0.008 0.000 0.664 242 V HN 0.259 nan 8.190 nan 0.000 0.453 243 I N 0.170 120.757 120.570 0.027 0.000 2.286 243 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 243 I C 2.247 178.366 176.117 0.003 0.000 1.115 243 I CA 1.422 62.741 61.300 0.031 0.000 1.392 243 I CB -0.495 37.541 38.000 0.060 0.000 1.065 243 I HN 0.309 nan 8.210 nan 0.000 0.418 244 D N 0.812 121.211 120.400 -0.001 0.000 2.104 244 D HA -0.200 4.439 4.640 -0.001 0.000 0.194 244 D C 1.991 178.269 176.300 -0.037 0.000 0.994 244 D CA 1.236 55.228 54.000 -0.014 0.000 0.830 244 D CB -0.333 40.464 40.800 -0.005 0.000 0.959 244 D HN 0.168 nan 8.370 nan 0.000 0.452 245 L N 0.496 121.697 121.223 -0.037 0.000 2.017 245 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 245 L C 2.160 178.954 176.870 -0.127 0.000 1.073 245 L CA 1.418 56.212 54.840 -0.076 0.000 0.745 245 L CB -0.570 41.466 42.059 -0.038 0.000 0.894 245 L HN 0.042 nan 8.230 nan 0.000 0.432 246 L N -0.958 120.221 121.223 -0.074 0.000 2.083 246 L HA -0.243 4.096 4.340 -0.001 0.000 0.209 246 L C 2.522 179.330 176.870 -0.103 0.000 1.083 246 L CA 1.381 56.176 54.840 -0.076 0.000 0.752 246 L CB -0.506 41.541 42.059 -0.021 0.000 0.899 246 L HN 0.310 nan 8.230 nan 0.000 0.433 247 I N -0.357 120.163 120.570 -0.084 0.000 2.315 247 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 247 I C 2.486 178.537 176.117 -0.109 0.000 1.117 247 I CA 1.259 62.510 61.300 -0.081 0.000 1.404 247 I CB -0.168 37.801 38.000 -0.052 0.000 1.071 247 I HN 0.214 nan 8.210 nan 0.000 0.419 248 K N 0.231 120.538 120.400 -0.156 0.000 2.057 248 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 248 K C 2.131 178.503 176.600 -0.381 0.000 1.050 248 K CA 2.039 58.197 56.287 -0.217 0.000 0.935 248 K CB -0.292 32.057 32.500 -0.252 0.000 0.715 248 K HN 0.439 nan 8.250 nan 0.000 0.439 249 T N -2.275 111.973 114.554 -0.510 0.000 2.985 249 T HA 0.138 4.488 4.350 -0.001 0.000 0.266 249 T C 0.782 175.392 174.700 -0.150 0.000 1.076 249 T CA 0.430 62.244 62.100 -0.477 0.000 1.135 249 T CB 0.174 68.806 68.868 -0.394 0.000 0.890 249 T HN 0.292 nan 8.240 nan 0.000 0.480 250 G N 0.373 109.095 108.800 -0.130 0.000 3.363 250 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.685 250 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.685 250 G C 0.171 174.996 174.900 -0.125 0.000 1.199 250 G CA -0.384 44.659 45.100 -0.095 0.000 0.946 250 G HN 0.268 nan 8.290 nan 0.000 0.558 251 I N 2.076 122.532 120.570 -0.191 0.000 2.090 251 I HA -0.124 4.046 4.170 -0.001 0.000 0.236 251 I C 2.638 178.743 176.117 -0.020 0.000 1.064 251 I CA 1.498 62.711 61.300 -0.146 0.000 1.324 251 I CB -0.410 37.466 38.000 -0.207 0.000 1.044 251 I HN 0.516 nan 8.210 nan 0.000 0.399 252 F N 1.625 121.493 119.950 -0.137 0.000 2.069 252 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 252 F C 2.777 178.488 175.800 -0.148 0.000 1.113 252 F CA 1.518 59.411 58.000 -0.179 0.000 1.214 252 F CB -1.341 37.462 39.000 -0.330 0.000 0.978 252 F HN 0.151 nan 8.300 nan 0.000 0.474 253 R N 0.371 120.881 120.500 0.017 0.000 2.115 253 R HA 0.002 4.342 4.340 -0.001 0.000 0.230 253 R C 2.366 178.680 176.300 0.023 0.000 1.111 253 R CA 1.394 57.499 56.100 0.007 0.000 0.976 253 R CB -1.476 28.825 30.300 -0.000 0.000 0.870 253 R HN 0.304 nan 8.270 nan 0.000 0.445 254 G N 1.947 110.757 108.800 0.016 0.000 2.402 254 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 254 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 254 G C 1.547 176.481 174.900 0.057 0.000 1.162 254 G CA 0.506 45.623 45.100 0.027 0.000 0.777 254 G HN 0.169 nan 8.290 nan 0.000 0.539 255 L N -0.048 121.212 121.223 0.062 0.000 2.027 255 L HA -0.026 4.313 4.340 -0.001 0.000 0.206 255 L C 2.965 179.869 176.870 0.058 0.000 1.074 255 L CA 1.229 56.114 54.840 0.074 0.000 0.745 255 L CB -0.277 41.834 42.059 0.087 0.000 0.898 255 L HN 0.147 nan 8.230 nan 0.000 0.433 256 K N -0.636 119.784 120.400 0.032 0.000 2.097 256 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 256 K C 2.067 178.668 176.600 0.002 0.000 1.049 256 K CA 1.783 58.069 56.287 -0.001 0.000 0.933 256 K CB -0.295 32.190 32.500 -0.024 0.000 0.717 256 K HN 0.279 nan 8.250 nan 0.000 0.442 257 T N 0.996 115.558 114.554 0.015 0.000 2.788 257 T HA -0.093 4.257 4.350 -0.001 0.000 0.268 257 T C 2.003 176.749 174.700 0.077 0.000 1.044 257 T CA 1.042 63.144 62.100 0.002 0.000 1.139 257 T CB -0.102 68.806 68.868 0.067 0.000 0.867 257 T HN -0.048 nan 8.240 nan 0.000 0.454 258 V N 1.463 121.467 119.914 0.149 0.000 2.358 258 V HA -0.072 4.048 4.120 -0.001 0.000 0.246 258 V C 2.430 178.607 176.094 0.138 0.000 1.047 258 V CA 1.361 63.790 62.300 0.215 0.000 1.035 258 V CB -0.615 31.309 31.823 0.169 0.000 0.658 258 V HN 0.443 nan 8.190 nan 0.000 0.452 259 L N -0.478 120.783 121.223 0.062 0.000 2.191 259 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 259 L C 2.529 179.359 176.870 -0.067 0.000 1.103 259 L CA 1.618 56.438 54.840 -0.033 0.000 0.769 259 L CB -0.728 41.305 42.059 -0.044 0.000 0.908 259 L HN 0.472 nan 8.230 nan 0.000 0.438 260 H N -0.559 118.418 119.070 -0.156 0.000 2.326 260 H HA -0.189 4.367 4.556 -0.001 0.000 0.301 260 H C 1.864 177.068 175.328 -0.206 0.000 1.081 260 H CA 1.776 57.683 56.048 -0.235 0.000 1.334 260 H CB -0.153 29.391 29.762 -0.364 0.000 1.385 260 H HN 0.206 nan 8.280 nan 0.000 0.504 261 Y N -0.284 119.962 120.300 -0.090 0.000 2.574 261 Y HA -0.041 4.509 4.550 -0.001 0.000 0.294 261 Y C 1.915 177.741 175.900 -0.124 0.000 1.142 261 Y CA 0.753 58.774 58.100 -0.133 0.000 1.314 261 Y CB -0.268 38.184 38.460 -0.014 0.000 0.991 261 Y HN 0.317 nan 8.280 nan 0.000 0.555 262 M N -0.720 118.873 119.600 -0.012 0.000 2.495 262 M HA 0.039 4.519 4.480 -0.001 0.000 0.237 262 M C -0.265 175.931 176.300 -0.173 0.000 1.131 262 M CA 0.483 55.736 55.300 -0.077 0.000 1.032 262 M CB 0.275 32.792 32.600 -0.139 0.000 1.513 262 M HN 0.014 nan 8.290 nan 0.000 0.488 263 D N -0.724 119.562 120.400 -0.190 0.000 2.981 263 D HA -0.135 4.504 4.640 -0.001 0.000 0.223 263 D C 0.697 176.882 176.300 -0.192 0.000 1.151 263 D CA 0.389 54.278 54.000 -0.186 0.000 0.827 263 D CB -1.521 39.204 40.800 -0.125 0.000 1.101 263 D HN 0.218 nan 8.370 nan 0.000 0.426 264 V N -1.248 118.521 119.914 -0.241 0.000 2.690 264 V HA 0.068 4.188 4.120 -0.001 0.000 0.240 264 V C 1.190 177.207 176.094 -0.128 0.000 1.078 264 V CA 0.523 62.675 62.300 -0.247 0.000 1.102 264 V CB 0.642 32.192 31.823 -0.455 0.000 0.800 264 V HN 0.083 nan 8.190 nan 0.000 0.479 265 V N 0.941 120.805 119.914 -0.083 0.000 2.370 265 V HA 0.282 4.401 4.120 -0.001 0.000 0.279 265 V C 1.196 177.347 176.094 0.096 0.000 1.029 265 V CA 0.189 62.477 62.300 -0.020 0.000 0.870 265 V CB 1.238 33.041 31.823 -0.033 0.000 0.984 265 V HN 0.342 nan 8.190 nan 0.000 0.451 266 S N 3.745 119.478 115.700 0.055 0.000 2.348 266 S HA -0.037 4.433 4.470 -0.001 0.000 0.221 266 S C 0.614 175.234 174.600 0.033 0.000 1.033 266 S CA 1.046 59.302 58.200 0.093 0.000 1.010 266 S CB 0.113 63.332 63.200 0.032 0.000 0.891 266 S HN 0.545 nan 8.310 nan 0.000 0.442 267 V N 3.463 123.343 119.914 -0.057 0.000 2.409 267 V HA 0.293 4.413 4.120 -0.001 0.000 0.290 267 V C -2.260 173.753 176.094 -0.136 0.000 1.017 267 V CA -1.585 60.625 62.300 -0.150 0.000 0.841 267 V CB 1.826 33.615 31.823 -0.057 0.000 1.003 267 V HN 0.165 nan 8.190 nan 0.000 0.426 268 P HA 0.162 nan 4.420 nan 0.000 0.254 268 P C -0.146 177.125 177.300 -0.049 0.000 1.631 268 P CA 0.084 63.103 63.100 -0.136 0.000 0.861 268 P CB 0.197 31.778 31.700 -0.199 0.000 1.663 269 L N -0.302 120.926 121.223 0.008 0.000 2.379 269 L HA 0.372 4.712 4.340 -0.001 0.000 0.269 269 L C 0.780 177.759 176.870 0.182 0.000 1.084 269 L CA -0.704 54.179 54.840 0.073 0.000 0.802 269 L CB 1.051 43.150 42.059 0.067 0.000 1.175 269 L HN 0.036 nan 8.230 nan 0.000 0.448 270 C N 0.681 120.080 119.300 0.165 0.000 2.407 270 C HA 0.504 4.963 4.460 -0.001 0.000 0.366 270 C C 0.475 175.580 174.990 0.193 0.000 1.213 270 C CA -0.826 58.329 59.018 0.228 0.000 2.011 270 C CB 1.699 29.459 27.740 0.033 0.000 2.306 270 C HN 0.733 nan 8.230 nan 0.000 0.527 271 R N 1.221 121.827 120.500 0.176 0.000 2.459 271 R HA 0.259 4.599 4.340 -0.001 0.000 0.281 271 R C -0.169 176.236 176.300 0.175 0.000 1.050 271 R CA -0.503 55.599 56.100 0.003 0.000 1.055 271 R CB 0.556 30.741 30.300 -0.191 0.000 1.045 271 R HN 0.522 nan 8.270 nan 0.000 0.495 272 K N 2.937 123.373 120.400 0.059 0.000 2.380 272 K HA 0.020 4.340 4.320 -0.001 0.000 0.267 272 K C -1.314 175.291 176.600 0.007 0.000 0.990 272 K CA -1.037 55.280 56.287 0.049 0.000 0.946 272 K CB 0.368 32.873 32.500 0.008 0.000 0.937 272 K HN 0.492 nan 8.250 nan 0.000 0.491 273 P HA -0.050 nan 4.420 nan 0.000 0.239 273 P C -0.091 177.180 177.300 -0.047 0.000 1.184 273 P CA 0.254 63.307 63.100 -0.078 0.000 0.760 273 P CB 0.152 31.775 31.700 -0.128 0.000 0.884 274 F N 1.520 121.498 119.950 0.047 0.000 2.578 274 F HA 0.295 4.821 4.527 -0.001 0.000 0.376 274 F C 1.832 177.659 175.800 0.045 0.000 1.085 274 F CA 0.515 58.550 58.000 0.058 0.000 1.260 274 F CB 0.084 39.146 39.000 0.104 0.000 1.095 274 F HN -0.088 nan 8.300 nan 0.000 0.573 275 G N 3.694 112.644 108.800 0.249 0.000 2.531 275 G HA2 0.608 4.568 3.960 -0.001 0.000 0.313 275 G HA3 0.608 4.568 3.960 -0.001 0.000 0.313 275 G C -2.590 172.393 174.900 0.138 0.000 1.238 275 G CA -1.298 43.892 45.100 0.150 0.000 0.994 275 G HN 0.426 nan 8.290 nan 0.000 0.493 276 P HA 0.277 nan 4.420 nan 0.000 0.276 276 P C -0.275 177.082 177.300 0.094 0.000 1.261 276 P CA -0.399 62.749 63.100 0.080 0.000 0.800 276 P CB 1.175 32.909 31.700 0.057 0.000 1.066 277 V N 1.546 121.515 119.914 0.092 0.000 2.637 277 V HA 0.008 4.128 4.120 -0.001 0.000 0.296 277 V C 1.033 177.218 176.094 0.152 0.000 1.046 277 V CA 0.026 62.407 62.300 0.135 0.000 1.066 277 V CB 0.110 32.013 31.823 0.134 0.000 0.968 277 V HN 0.604 nan 8.190 nan 0.000 0.483 278 D N 3.522 124.053 120.400 0.218 0.000 2.434 278 D HA -0.042 4.598 4.640 -0.001 0.000 0.252 278 D C 1.182 177.525 176.300 0.071 0.000 1.185 278 D CA 0.256 54.324 54.000 0.114 0.000 0.886 278 D CB 0.972 41.805 40.800 0.056 0.000 1.148 278 D HN 0.793 nan 8.370 nan 0.000 0.483 279 E N 3.502 123.719 120.200 0.028 0.000 2.219 279 E HA -0.265 4.085 4.350 -0.001 0.000 0.198 279 E C 1.702 178.295 176.600 -0.012 0.000 0.998 279 E CA 1.321 57.739 56.400 0.031 0.000 0.818 279 E CB 0.127 29.839 29.700 0.020 0.000 0.741 279 E HN 0.569 nan 8.360 nan 0.000 0.477 280 K N -0.703 119.616 120.400 -0.135 0.000 2.360 280 K HA -0.175 4.145 4.320 -0.001 0.000 0.201 280 K C 0.967 177.458 176.600 -0.181 0.000 1.046 280 K CA 1.271 57.433 56.287 -0.208 0.000 0.945 280 K CB -0.177 32.115 32.500 -0.347 0.000 0.750 280 K HN 0.207 nan 8.250 nan 0.000 0.464 281 Y N 1.296 121.623 120.300 0.045 0.000 2.482 281 Y HA 0.205 4.754 4.550 -0.001 0.000 0.270 281 Y C 1.803 177.742 175.900 0.066 0.000 1.152 281 Y CA -0.380 57.749 58.100 0.049 0.000 1.292 281 Y CB -0.066 38.425 38.460 0.052 0.000 1.070 281 Y HN -0.083 nan 8.280 nan 0.000 0.528 282 L N 0.320 121.666 121.223 0.205 0.000 2.012 282 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 282 L C -0.350 176.570 176.870 0.084 0.000 1.073 282 L CA 1.476 56.432 54.840 0.194 0.000 0.748 282 L CB -1.728 40.447 42.059 0.193 0.000 0.891 282 L HN 0.159 nan 8.230 nan 0.000 0.431 283 P HA -0.185 nan 4.420 nan 0.000 0.215 283 P C 1.335 178.630 177.300 -0.007 0.000 1.157 283 P CA 1.374 64.469 63.100 -0.008 0.000 0.868 283 P CB 0.061 31.766 31.700 0.008 0.000 0.788 284 E N -0.796 119.437 120.200 0.055 0.000 2.072 284 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 284 E C 1.989 178.617 176.600 0.048 0.000 0.985 284 E CA 0.850 57.285 56.400 0.059 0.000 0.801 284 E CB -0.556 29.208 29.700 0.107 0.000 0.750 284 E HN 0.219 nan 8.360 nan 0.000 0.452 285 L N 0.776 122.048 121.223 0.081 0.000 2.093 285 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 285 L C 2.572 179.463 176.870 0.035 0.000 1.085 285 L CA 1.032 55.941 54.840 0.115 0.000 0.755 285 L CB -0.263 41.934 42.059 0.231 0.000 0.904 285 L HN 0.036 nan 8.230 nan 0.000 0.435 286 K N 0.452 120.729 120.400 -0.206 0.000 2.025 286 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 286 K C 2.186 178.656 176.600 -0.217 0.000 1.049 286 K CA 1.234 57.187 56.287 -0.557 0.000 0.933 286 K CB -0.076 31.939 32.500 -0.809 0.000 0.714 286 K HN 0.233 nan 8.250 nan 0.000 0.438 287 A N 1.293 124.042 122.820 -0.120 0.000 1.933 287 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 287 A C 2.018 179.600 177.584 -0.004 0.000 1.175 287 A CA 1.330 53.336 52.037 -0.050 0.000 0.628 287 A CB -0.588 18.396 19.000 -0.026 0.000 0.814 287 A HN 0.395 nan 8.150 nan 0.000 0.444 288 L N -0.188 121.046 121.223 0.017 0.000 2.017 288 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 288 L C 2.650 179.570 176.870 0.084 0.000 1.073 288 L CA 2.228 57.101 54.840 0.055 0.000 0.745 288 L CB -0.953 41.145 42.059 0.066 0.000 0.894 288 L HN 0.331 nan 8.230 nan 0.000 0.432 289 A N -1.011 121.862 122.820 0.089 0.000 1.908 289 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 289 A C 2.128 179.773 177.584 0.102 0.000 1.181 289 A CA 1.744 53.859 52.037 0.129 0.000 0.627 289 A CB -0.551 18.550 19.000 0.168 0.000 0.818 289 A HN 0.622 nan 8.150 nan 0.000 0.445 290 Q N -0.542 119.286 119.800 0.046 0.000 2.046 290 Q HA -0.226 4.114 4.340 -0.001 0.000 0.200 290 Q C 2.205 178.237 176.000 0.054 0.000 0.975 290 Q CA 1.828 57.651 55.803 0.034 0.000 0.836 290 Q CB -0.665 28.071 28.738 -0.003 0.000 0.896 290 Q HN 0.915 nan 8.270 nan 0.000 0.428 291 Q N 0.507 120.343 119.800 0.060 0.000 2.030 291 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 291 Q C 2.237 178.309 176.000 0.119 0.000 0.986 291 Q CA 1.116 56.962 55.803 0.073 0.000 0.843 291 Q CB -0.096 28.683 28.738 0.068 0.000 0.904 291 Q HN 0.345 nan 8.270 nan 0.000 0.420 292 L N -0.008 121.322 121.223 0.178 0.000 2.042 292 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 292 L C 2.725 179.735 176.870 0.233 0.000 1.076 292 L CA 1.326 56.357 54.840 0.318 0.000 0.749 292 L CB -0.413 41.883 42.059 0.394 0.000 0.893 292 L HN 0.397 nan 8.230 nan 0.000 0.432 293 M N -1.070 118.624 119.600 0.157 0.000 2.117 293 M HA -0.235 4.245 4.480 -0.001 0.000 0.262 293 M C 2.285 178.585 176.300 -0.000 0.000 1.065 293 M CA 1.726 57.072 55.300 0.076 0.000 1.114 293 M CB -0.390 32.258 32.600 0.079 0.000 1.361 293 M HN 0.303 nan 8.290 nan 0.000 0.408 294 Q N -0.275 119.535 119.800 0.017 0.000 2.172 294 Q HA -0.175 4.165 4.340 -0.001 0.000 0.200 294 Q C 1.909 177.890 176.000 -0.033 0.000 0.964 294 Q CA 1.136 56.934 55.803 -0.009 0.000 0.855 294 Q CB -0.090 28.653 28.738 0.007 0.000 0.918 294 Q HN 0.569 nan 8.270 nan 0.000 0.444 295 E N 0.744 120.940 120.200 -0.007 0.000 2.072 295 E HA -0.138 4.212 4.350 -0.001 0.000 0.190 295 E C 1.004 177.483 176.600 -0.203 0.000 0.982 295 E CA 0.271 56.661 56.400 -0.018 0.000 0.803 295 E CB 0.306 30.089 29.700 0.138 0.000 0.755 295 E HN -0.047 nan 8.360 nan 0.000 0.453 296 R N 0.000 120.260 120.500 -0.401 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 296 R CA 0.000 55.642 56.100 -0.764 0.000 0.921 296 R CB 0.000 29.597 30.300 -1.171 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535