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 1h80_1_A DATA FIRST_RESID 28 DATA SEQUENCE VSPKTYKDAD FYVAPTQQDV NYDLVDDFGA NGNDTSDDSN ALQRAINAIS DATA SEQUENCE RKPNGGTLLI PNGTYHFLGI QMKSNVHIRV ESDVIIKPTW NGDGKNHRLF DATA SEQUENCE EVGVNNIVRN FSFQGLGNGF LVDFKDSRDK NLAVFKLGDV RNYKISNFTI DATA SEQUENCE DDNKTIFASI LVDVTERNGR LHWSRNGIIE RIKQNNALFG YGLIQTYGAD DATA SEQUENCE NILFRNLHSE GGIALRMETD NLLMKNYKQG GIRNIFADNI RcSKGLAAVM DATA SEQUENCE FGPHFMKNGD VQVTNVSSVS cGSAVRSDSG FVELFSXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXGcA QTPXXXXXXX XXXAARVTQK DAcLDKAKLE YGIEPGSFGT DATA SEQUENCE VKVFDVTARF GYNADLKQDQ LDYFSTSNPM cKRVCLPTKE QWSKQGQIYI DATA SEQUENCE GPSLAAVIDT TPETSKYDYD VKTFNVKRIN FPVNSHKTID TNTESSRVcN DATA SEQUENCE YYGMSECSSS RWER 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.057 176.094 -0.061 0.000 1.182 28 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 28 V CB 0.000 31.768 31.823 -0.091 0.000 1.184 29 S N 2.092 117.728 115.700 -0.107 0.000 2.482 29 S HA 0.810 5.280 4.470 0.000 0.000 0.303 29 S C -2.611 171.714 174.600 -0.458 0.000 1.091 29 S CA -1.431 56.604 58.200 -0.274 0.000 1.057 29 S CB 1.921 65.020 63.200 -0.168 0.000 1.031 29 S HN 0.694 nan 8.310 nan 0.000 0.485 30 P HA 0.152 nan 4.420 nan 0.000 0.269 30 P C -0.764 176.390 177.300 -0.244 0.000 1.215 30 P CA -0.353 62.260 63.100 -0.811 0.000 0.780 30 P CB 0.462 31.550 31.700 -1.020 0.000 0.898 31 K N 0.849 121.251 120.400 0.004 0.000 2.295 31 K HA 0.252 4.572 4.320 0.000 0.000 0.270 31 K C 0.978 177.640 176.600 0.104 0.000 1.011 31 K CA -0.166 56.194 56.287 0.121 0.000 0.953 31 K CB 0.163 32.852 32.500 0.314 0.000 0.956 31 K HN 0.534 nan 8.250 nan 0.000 0.477 32 T N -0.743 113.810 114.554 -0.001 0.000 2.912 32 T HA 0.565 4.915 4.350 0.000 0.000 0.280 32 T C -0.599 174.034 174.700 -0.111 0.000 0.989 32 T CA -0.682 61.317 62.100 -0.169 0.000 0.995 32 T CB 0.515 69.275 68.868 -0.180 0.000 1.077 32 T HN 0.635 nan 8.240 nan 0.000 0.531 33 Y N -2.150 118.091 120.300 -0.099 0.000 2.741 33 Y HA 0.681 5.231 4.550 -0.000 0.000 0.339 33 Y C -1.345 174.515 175.900 -0.066 0.000 1.226 33 Y CA -1.694 56.314 58.100 -0.153 0.000 1.072 33 Y CB 0.921 39.215 38.460 -0.277 0.000 1.331 33 Y HN 1.001 nan 8.280 nan 0.000 0.453 34 K N -0.403 120.107 120.400 0.183 0.000 2.385 34 K HA 0.524 4.844 4.320 0.000 0.000 0.248 34 K C -1.012 175.745 176.600 0.263 0.000 0.955 34 K CA -0.716 55.660 56.287 0.148 0.000 0.816 34 K CB 2.437 34.951 32.500 0.023 0.000 1.250 34 K HN 0.471 nan 8.250 nan 0.000 0.434 35 D N 1.251 121.798 120.400 0.244 0.000 2.182 35 D HA -0.160 4.480 4.640 0.000 0.000 0.201 35 D C 1.666 178.096 176.300 0.217 0.000 0.986 35 D CA 1.886 56.056 54.000 0.282 0.000 0.847 35 D CB -0.317 40.589 40.800 0.177 0.000 0.942 35 D HN 0.698 nan 8.370 nan 0.000 0.467 36 A N 0.624 123.493 122.820 0.081 0.000 2.172 36 A HA -0.139 4.181 4.320 0.000 0.000 0.216 36 A C 1.451 178.984 177.584 -0.084 0.000 1.154 36 A CA 1.053 53.087 52.037 -0.005 0.000 0.701 36 A CB -0.140 18.837 19.000 -0.038 0.000 0.789 36 A HN 0.013 nan 8.150 nan 0.000 0.465 37 D N -1.325 118.968 120.400 -0.179 0.000 2.317 37 D HA 0.005 4.645 4.640 0.000 0.000 0.211 37 D C 0.931 176.861 176.300 -0.616 0.000 0.966 37 D CA 0.962 54.688 54.000 -0.457 0.000 0.876 37 D CB -0.073 40.292 40.800 -0.725 0.000 0.927 37 D HN 0.579 nan 8.370 nan 0.000 0.519 38 F N -1.487 118.421 119.950 -0.071 0.000 2.537 38 F HA 0.167 4.694 4.527 -0.000 0.000 0.277 38 F C 0.463 176.264 175.800 0.002 0.000 1.013 38 F CA -0.382 57.573 58.000 -0.074 0.000 1.332 38 F CB 0.251 39.165 39.000 -0.143 0.000 1.108 38 F HN -0.240 nan 8.300 nan 0.000 0.679 39 Y N 0.449 120.799 120.300 0.082 0.000 2.442 39 Y HA 0.679 5.229 4.550 -0.000 0.000 0.344 39 Y C -1.429 174.479 175.900 0.014 0.000 0.976 39 Y CA -1.995 56.117 58.100 0.020 0.000 1.040 39 Y CB 1.689 40.142 38.460 -0.012 0.000 1.228 39 Y HN -0.274 nan 8.280 nan 0.000 0.451 40 V N 6.346 125.820 119.914 -0.732 0.000 2.376 40 V HA 0.718 4.838 4.120 0.000 0.000 0.287 40 V C 0.119 175.669 176.094 -0.907 0.000 1.015 40 V CA -0.660 61.282 62.300 -0.597 0.000 0.834 40 V CB 0.860 32.508 31.823 -0.291 0.000 1.001 40 V HN 1.004 nan 8.190 nan 0.000 0.428 41 A N 7.907 130.300 122.820 -0.712 0.000 2.366 41 A HA 0.719 5.039 4.320 0.000 0.000 0.249 41 A C -1.914 175.502 177.584 -0.281 0.000 1.084 41 A CA -1.001 50.768 52.037 -0.447 0.000 0.794 41 A CB -0.077 18.839 19.000 -0.140 0.000 1.034 41 A HN 0.671 nan 8.150 nan 0.000 0.491 42 P HA 0.172 nan 4.420 nan 0.000 0.275 42 P C 0.360 177.566 177.300 -0.156 0.000 1.228 42 P CA 0.141 63.122 63.100 -0.198 0.000 0.786 42 P CB 0.912 32.460 31.700 -0.254 0.000 0.927 43 T N -2.576 111.913 114.554 -0.109 0.000 3.023 43 T HA 0.145 4.495 4.350 0.000 0.000 0.253 43 T C 0.596 175.254 174.700 -0.071 0.000 1.038 43 T CA 0.101 62.150 62.100 -0.086 0.000 0.962 43 T CB 0.235 69.061 68.868 -0.070 0.000 1.018 43 T HN 0.340 nan 8.240 nan 0.000 0.521 44 Q N 0.594 120.352 119.800 -0.071 0.000 2.353 44 Q HA 0.438 4.778 4.340 0.000 0.000 0.275 44 Q C -1.752 174.214 176.000 -0.055 0.000 1.029 44 Q CA -0.286 55.483 55.803 -0.056 0.000 0.848 44 Q CB 2.725 31.438 28.738 -0.042 0.000 1.390 44 Q HN 0.523 nan 8.270 nan 0.000 0.401 45 Q N 1.011 120.778 119.800 -0.054 0.000 2.495 45 Q HA 0.405 4.745 4.340 0.000 0.000 0.287 45 Q C -0.431 175.538 176.000 -0.051 0.000 1.078 45 Q CA -0.751 55.022 55.803 -0.049 0.000 0.793 45 Q CB 1.634 30.334 28.738 -0.062 0.000 1.459 45 Q HN 0.451 nan 8.270 nan 0.000 0.422 46 D N -0.234 120.134 120.400 -0.053 0.000 2.262 46 D HA 0.060 4.700 4.640 0.000 0.000 0.212 46 D C 0.563 176.797 176.300 -0.110 0.000 0.964 46 D CA 0.989 54.953 54.000 -0.060 0.000 0.875 46 D CB 0.826 41.604 40.800 -0.038 0.000 0.996 46 D HN 0.337 nan 8.370 nan 0.000 0.497 47 V N -2.348 117.456 119.914 -0.183 0.000 3.159 47 V HA 0.579 4.699 4.120 0.000 0.000 0.308 47 V C -1.277 174.610 176.094 -0.346 0.000 1.190 47 V CA -1.037 61.057 62.300 -0.343 0.000 1.037 47 V CB 2.502 33.897 31.823 -0.714 0.000 1.060 47 V HN -0.120 nan 8.190 nan 0.000 0.437 48 N N 1.102 119.587 118.700 -0.360 0.000 2.519 48 N HA 0.595 5.335 4.740 0.000 0.000 0.286 48 N C -2.096 173.358 175.510 -0.094 0.000 1.079 48 N CA -0.377 52.562 53.050 -0.185 0.000 0.878 48 N CB 1.731 40.173 38.487 -0.076 0.000 1.375 48 N HN 0.697 nan 8.380 nan 0.000 0.514 49 Y N 0.254 120.595 120.300 0.070 0.000 2.587 49 Y HA 0.367 4.917 4.550 -0.000 0.000 0.337 49 Y C 0.119 176.076 175.900 0.094 0.000 1.065 49 Y CA -1.155 57.017 58.100 0.120 0.000 1.126 49 Y CB 1.138 39.778 38.460 0.300 0.000 1.279 49 Y HN 0.349 nan 8.280 nan 0.000 0.489 50 D N 1.530 122.104 120.400 0.291 0.000 2.391 50 D HA 0.113 4.753 4.640 0.000 0.000 0.245 50 D C 0.609 177.034 176.300 0.208 0.000 1.069 50 D CA -0.366 53.735 54.000 0.168 0.000 0.831 50 D CB 2.066 42.931 40.800 0.108 0.000 1.204 50 D HN 0.549 nan 8.370 nan 0.000 0.503 51 L N 4.676 125.986 121.223 0.145 0.000 2.042 51 L HA -0.166 4.174 4.340 0.000 0.000 0.210 51 L C 1.732 178.716 176.870 0.190 0.000 1.076 51 L CA 1.809 56.742 54.840 0.155 0.000 0.749 51 L CB -0.244 41.801 42.059 -0.022 0.000 0.893 51 L HN 0.428 nan 8.230 nan 0.000 0.432 52 V N -0.634 119.371 119.914 0.151 0.000 2.331 52 V HA -0.166 3.954 4.120 0.000 0.000 0.242 52 V C 2.154 178.302 176.094 0.090 0.000 1.034 52 V CA 1.706 64.098 62.300 0.153 0.000 1.027 52 V CB -0.655 31.269 31.823 0.170 0.000 0.667 52 V HN 0.377 nan 8.190 nan 0.000 0.457 53 D N 0.115 120.552 120.400 0.063 0.000 2.117 53 D HA -0.121 4.519 4.640 0.000 0.000 0.198 53 D C 1.761 178.020 176.300 -0.069 0.000 0.982 53 D CA 1.295 55.301 54.000 0.010 0.000 0.828 53 D CB -0.207 40.605 40.800 0.021 0.000 0.967 53 D HN 0.413 nan 8.370 nan 0.000 0.464 54 D N -1.217 119.115 120.400 -0.114 0.000 2.355 54 D HA 0.045 4.685 4.640 0.000 0.000 0.206 54 D C 0.803 176.614 176.300 -0.814 0.000 1.010 54 D CA 0.320 54.050 54.000 -0.450 0.000 0.875 54 D CB 0.277 40.760 40.800 -0.529 0.000 0.966 54 D HN 0.231 nan 8.370 nan 0.000 0.512 55 F N -0.389 119.518 119.950 -0.073 0.000 2.729 55 F HA 0.293 4.820 4.527 0.000 0.000 0.315 55 F C 1.491 177.289 175.800 -0.005 0.000 1.102 55 F CA -0.181 57.785 58.000 -0.057 0.000 1.204 55 F CB 0.991 39.955 39.000 -0.061 0.000 1.052 55 F HN -0.086 nan 8.300 nan 0.000 0.551 56 G N 1.273 110.131 108.800 0.098 0.000 2.179 56 G HA2 -0.170 3.790 3.960 0.000 0.000 0.257 56 G HA3 -0.170 3.790 3.960 0.000 0.000 0.257 56 G C 0.479 175.463 174.900 0.140 0.000 1.010 56 G CA 0.063 45.220 45.100 0.094 0.000 0.736 56 G HN 0.663 nan 8.290 nan 0.000 0.513 57 A N -0.487 122.450 122.820 0.195 0.000 2.386 57 A HA 0.599 4.919 4.320 0.000 0.000 0.246 57 A C 0.559 178.285 177.584 0.237 0.000 1.089 57 A CA 0.273 52.459 52.037 0.247 0.000 0.790 57 A CB 0.449 19.641 19.000 0.319 0.000 1.042 57 A HN 0.658 nan 8.150 nan 0.000 0.497 58 N N 0.390 119.221 118.700 0.218 0.000 2.491 58 N HA 0.337 5.077 4.740 0.000 0.000 0.274 58 N C 0.255 175.759 175.510 -0.010 0.000 1.023 58 N CA 0.251 53.367 53.050 0.109 0.000 0.902 58 N CB 1.586 40.106 38.487 0.055 0.000 1.267 58 N HN 0.653 nan 8.380 nan 0.000 0.503 59 G N 2.193 110.902 108.800 -0.151 0.000 3.371 59 G HA2 0.036 3.996 3.960 0.000 0.000 0.248 59 G HA3 0.036 3.996 3.960 0.000 0.000 0.248 59 G C 0.604 175.318 174.900 -0.309 0.000 1.161 59 G CA -0.203 44.529 45.100 -0.614 0.000 0.796 59 G HN 0.648 nan 8.290 nan 0.000 0.539 60 N N -0.081 118.533 118.700 -0.143 0.000 2.184 60 N HA 0.116 4.856 4.740 0.000 0.000 0.206 60 N C -0.220 175.256 175.510 -0.057 0.000 1.151 60 N CA -0.119 52.881 53.050 -0.083 0.000 0.878 60 N CB 0.733 39.194 38.487 -0.044 0.000 1.014 60 N HN 0.435 nan 8.380 nan 0.000 0.512 61 D N -1.054 119.313 120.400 -0.055 0.000 2.666 61 D HA 0.150 4.790 4.640 0.000 0.000 0.252 61 D C 0.613 176.891 176.300 -0.037 0.000 1.143 61 D CA -0.452 53.523 54.000 -0.040 0.000 1.096 61 D CB 0.126 40.904 40.800 -0.037 0.000 1.260 61 D HN -0.072 nan 8.370 nan 0.000 0.633 62 T N -3.335 111.164 114.554 -0.091 0.000 3.174 62 T HA 0.336 4.686 4.350 0.000 0.000 0.269 62 T C 0.076 174.506 174.700 -0.450 0.000 1.017 62 T CA -0.503 61.454 62.100 -0.238 0.000 0.899 62 T CB -0.568 68.196 68.868 -0.172 0.000 1.077 62 T HN 0.212 nan 8.240 nan 0.000 0.552 63 S N 2.366 117.933 115.700 -0.222 0.000 2.610 63 S HA 0.388 4.858 4.470 0.000 0.000 0.273 63 S C -0.138 174.404 174.600 -0.096 0.000 1.274 63 S CA -0.649 57.458 58.200 -0.155 0.000 1.023 63 S CB 0.957 64.123 63.200 -0.058 0.000 0.962 63 S HN 0.560 nan 8.310 nan 0.000 0.523 64 D N 0.729 121.103 120.400 -0.044 0.000 2.493 64 D HA -0.007 4.633 4.640 0.000 0.000 0.240 64 D C -0.082 176.283 176.300 0.108 0.000 1.142 64 D CA 0.473 54.504 54.000 0.052 0.000 0.872 64 D CB 0.413 41.240 40.800 0.045 0.000 1.173 64 D HN 0.386 nan 8.370 nan 0.000 0.467 65 D N 2.222 122.727 120.400 0.174 0.000 2.479 65 D HA 0.032 4.672 4.640 0.000 0.000 0.218 65 D C 1.242 177.802 176.300 0.433 0.000 1.177 65 D CA 0.004 54.170 54.000 0.277 0.000 0.830 65 D CB 0.508 41.482 40.800 0.290 0.000 1.014 65 D HN 0.259 nan 8.370 nan 0.000 0.503 66 S N 1.058 116.979 115.700 0.367 0.000 2.359 66 S HA -0.182 4.288 4.470 0.000 0.000 0.224 66 S C 1.778 176.461 174.600 0.138 0.000 1.035 66 S CA 0.873 59.249 58.200 0.293 0.000 1.018 66 S CB -0.156 63.146 63.200 0.169 0.000 0.876 66 S HN 0.425 nan 8.310 nan 0.000 0.448 67 N N 1.529 120.294 118.700 0.108 0.000 2.120 67 N HA -0.137 4.603 4.740 0.000 0.000 0.188 67 N C 1.860 177.406 175.510 0.059 0.000 1.024 67 N CA 1.306 54.393 53.050 0.062 0.000 0.852 67 N CB -0.262 38.259 38.487 0.057 0.000 1.003 67 N HN 0.382 nan 8.380 nan 0.000 0.424 68 A N 1.488 124.375 122.820 0.112 0.000 1.883 68 A HA -0.142 4.178 4.320 0.000 0.000 0.217 68 A C 2.195 179.777 177.584 -0.003 0.000 1.186 68 A CA 1.091 53.201 52.037 0.121 0.000 0.624 68 A CB -0.848 18.268 19.000 0.194 0.000 0.822 68 A HN 0.380 nan 8.150 nan 0.000 0.444 69 L N -0.631 120.592 121.223 0.000 0.000 2.046 69 L HA -0.149 4.191 4.340 0.000 0.000 0.208 69 L C 2.435 179.171 176.870 -0.223 0.000 1.077 69 L CA 2.671 57.402 54.840 -0.182 0.000 0.747 69 L CB -0.789 41.050 42.059 -0.367 0.000 0.896 69 L HN 0.473 nan 8.230 nan 0.000 0.432 70 Q N -0.265 119.454 119.800 -0.134 0.000 2.084 70 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 70 Q C 2.376 178.278 176.000 -0.162 0.000 0.978 70 Q CA 1.713 57.442 55.803 -0.124 0.000 0.844 70 Q CB -0.123 28.576 28.738 -0.064 0.000 0.898 70 Q HN 0.447 nan 8.270 nan 0.000 0.426 71 R N -0.647 119.755 120.500 -0.164 0.000 2.096 71 R HA -0.066 4.274 4.340 0.000 0.000 0.235 71 R C 2.203 178.192 176.300 -0.520 0.000 1.127 71 R CA 1.083 57.078 56.100 -0.175 0.000 0.968 71 R CB -0.436 29.870 30.300 0.011 0.000 0.861 71 R HN 0.328 nan 8.270 nan 0.000 0.440 72 A N 1.316 123.546 122.820 -0.984 0.000 1.877 72 A HA -0.148 4.172 4.320 0.000 0.000 0.216 72 A C 2.148 179.398 177.584 -0.556 0.000 1.186 72 A CA 1.207 52.333 52.037 -1.519 0.000 0.620 72 A CB -0.490 17.810 19.000 -1.166 0.000 0.822 72 A HN 0.167 nan 8.150 nan 0.000 0.443 73 I N 0.187 120.552 120.570 -0.341 0.000 2.163 73 I HA -0.299 3.871 4.170 0.000 0.000 0.243 73 I C 2.153 178.209 176.117 -0.103 0.000 1.085 73 I CA 1.409 62.611 61.300 -0.164 0.000 1.347 73 I CB -0.501 37.422 38.000 -0.129 0.000 1.044 73 I HN 0.313 nan 8.210 nan 0.000 0.408 74 N N 1.154 119.786 118.700 -0.113 0.000 2.120 74 N HA -0.148 4.592 4.740 0.000 0.000 0.188 74 N C 1.886 177.396 175.510 -0.000 0.000 1.024 74 N CA 1.678 54.698 53.050 -0.050 0.000 0.852 74 N CB -0.528 37.933 38.487 -0.043 0.000 1.003 74 N HN 0.375 nan 8.380 nan 0.000 0.424 75 A N 1.128 123.952 122.820 0.008 0.000 1.902 75 A HA -0.064 4.256 4.320 0.000 0.000 0.217 75 A C 2.331 180.036 177.584 0.202 0.000 1.181 75 A CA 0.991 53.116 52.037 0.147 0.000 0.623 75 A CB -0.667 18.500 19.000 0.280 0.000 0.818 75 A HN 0.227 nan 8.150 nan 0.000 0.443 76 I N -1.015 119.656 120.570 0.169 0.000 2.252 76 I HA -0.173 3.997 4.170 0.000 0.000 0.245 76 I C 2.706 178.863 176.117 0.067 0.000 1.102 76 I CA 1.450 62.829 61.300 0.131 0.000 1.385 76 I CB -0.248 37.800 38.000 0.079 0.000 1.064 76 I HN 0.353 nan 8.210 nan 0.000 0.414 77 S N 0.518 116.243 115.700 0.042 0.000 2.447 77 S HA -0.089 4.381 4.470 0.000 0.000 0.233 77 S C 2.058 176.678 174.600 0.033 0.000 1.006 77 S CA 1.035 59.252 58.200 0.029 0.000 0.957 77 S CB -0.212 62.993 63.200 0.009 0.000 0.773 77 S HN 0.311 nan 8.310 nan 0.000 0.507 78 R N 0.509 121.036 120.500 0.046 0.000 2.189 78 R HA 0.078 4.418 4.340 0.000 0.000 0.218 78 R C 0.112 176.439 176.300 0.046 0.000 1.074 78 R CA 0.617 56.744 56.100 0.044 0.000 0.991 78 R CB 0.066 30.399 30.300 0.056 0.000 0.883 78 R HN 0.186 nan 8.270 nan 0.000 0.457 79 K N 0.833 121.264 120.400 0.052 0.000 2.322 79 K HA 0.092 4.412 4.320 0.000 0.000 0.283 79 K C -1.887 174.730 176.600 0.028 0.000 1.042 79 K CA -1.906 54.404 56.287 0.039 0.000 0.958 79 K CB 0.734 33.251 32.500 0.030 0.000 0.984 79 K HN -0.184 nan 8.250 nan 0.000 0.473 80 P HA -0.159 nan 4.420 nan 0.000 0.216 80 P C 0.311 177.622 177.300 0.019 0.000 1.154 80 P CA 1.419 64.529 63.100 0.017 0.000 0.865 80 P CB 0.306 32.013 31.700 0.011 0.000 0.789 81 N N -1.359 117.350 118.700 0.014 0.000 2.235 81 N HA 0.135 4.875 4.740 0.000 0.000 0.209 81 N C 1.124 176.651 175.510 0.029 0.000 1.122 81 N CA 0.824 53.883 53.050 0.014 0.000 0.845 81 N CB 0.456 38.941 38.487 -0.003 0.000 1.004 81 N HN 0.106 nan 8.380 nan 0.000 0.499 82 G N 0.511 109.332 108.800 0.035 0.000 2.578 82 G HA2 -0.084 3.876 3.960 0.000 0.000 0.275 82 G HA3 -0.084 3.876 3.960 0.000 0.000 0.275 82 G C 0.080 174.991 174.900 0.019 0.000 1.271 82 G CA -0.160 44.971 45.100 0.051 0.000 0.941 82 G HN 0.675 nan 8.290 nan 0.000 0.564 83 G N -3.671 105.163 108.800 0.056 0.000 2.321 83 G HA2 0.678 4.638 3.960 0.000 0.000 0.296 83 G HA3 0.678 4.638 3.960 0.000 0.000 0.296 83 G C -0.921 174.001 174.900 0.037 0.000 1.287 83 G CA 0.708 45.801 45.100 -0.012 0.000 0.846 83 G HN 1.444 nan 8.290 nan 0.000 0.508 84 T N 0.217 114.751 114.554 -0.033 0.000 2.855 84 T HA 0.615 4.965 4.350 0.000 0.000 0.281 84 T C -1.003 173.678 174.700 -0.032 0.000 1.007 84 T CA -0.274 61.816 62.100 -0.016 0.000 1.009 84 T CB 1.655 70.504 68.868 -0.031 0.000 0.983 84 T HN 0.715 nan 8.240 nan 0.000 0.455 85 L N 3.869 125.060 121.223 -0.053 0.000 2.333 85 L HA 0.716 5.056 4.340 0.000 0.000 0.280 85 L C -1.351 175.457 176.870 -0.102 0.000 1.004 85 L CA -0.911 53.907 54.840 -0.038 0.000 0.820 85 L CB 1.303 43.307 42.059 -0.092 0.000 1.247 85 L HN 0.535 nan 8.230 nan 0.000 0.416 86 L N 6.317 127.512 121.223 -0.046 0.000 2.275 86 L HA 0.563 4.903 4.340 0.000 0.000 0.288 86 L C -0.783 176.026 176.870 -0.102 0.000 1.046 86 L CA 0.083 54.876 54.840 -0.079 0.000 0.805 86 L CB 0.999 43.045 42.059 -0.021 0.000 1.193 86 L HN 0.563 nan 8.230 nan 0.000 0.426 87 I N 8.350 128.810 120.570 -0.183 0.000 2.307 87 I HA 0.326 4.496 4.170 0.000 0.000 0.287 87 I C -2.014 174.046 176.117 -0.095 0.000 1.054 87 I CA -1.777 59.387 61.300 -0.227 0.000 1.218 87 I CB 1.167 38.950 38.000 -0.362 0.000 1.398 87 I HN 0.517 nan 8.210 nan 0.000 0.475 88 P HA 0.067 nan 4.420 nan 0.000 0.274 88 P C -0.705 176.726 177.300 0.219 0.000 1.246 88 P CA -0.532 62.634 63.100 0.110 0.000 0.795 88 P CB 0.589 32.361 31.700 0.119 0.000 1.006 89 N N 0.003 118.795 118.700 0.152 0.000 2.292 89 N HA 0.257 4.997 4.740 0.000 0.000 0.258 89 N C 0.916 176.504 175.510 0.129 0.000 1.261 89 N CA 1.421 54.557 53.050 0.144 0.000 0.845 89 N CB -0.273 38.267 38.487 0.089 0.000 1.064 89 N HN 0.780 nan 8.380 nan 0.000 0.471 90 G N 0.245 109.082 108.800 0.061 0.000 2.359 90 G HA2 0.124 4.084 3.960 0.000 0.000 0.293 90 G HA3 0.124 4.084 3.960 0.000 0.000 0.293 90 G C -1.523 173.167 174.900 -0.349 0.000 1.300 90 G CA -0.793 44.193 45.100 -0.190 0.000 0.888 90 G HN 0.391 nan 8.290 nan 0.000 0.541 91 T N 0.929 115.161 114.554 -0.537 0.000 2.770 91 T HA 0.676 5.026 4.350 0.000 0.000 0.283 91 T C -1.250 173.036 174.700 -0.689 0.000 0.988 91 T CA 0.024 61.873 62.100 -0.419 0.000 0.957 91 T CB 0.755 69.505 68.868 -0.198 0.000 0.930 91 T HN 0.404 nan 8.240 nan 0.000 0.443 92 Y N 1.044 121.191 120.300 -0.254 0.000 2.485 92 Y HA 0.517 5.067 4.550 -0.000 0.000 0.345 92 Y C 0.155 175.622 175.900 -0.721 0.000 0.998 92 Y CA -1.168 56.649 58.100 -0.472 0.000 1.059 92 Y CB 1.404 39.407 38.460 -0.762 0.000 1.234 92 Y HN 0.636 nan 8.280 nan 0.000 0.461 93 H N 2.096 120.906 119.070 -0.434 0.000 2.587 93 H HA 0.538 5.094 4.556 -0.000 0.000 0.325 93 H C -1.416 173.727 175.328 -0.307 0.000 1.012 93 H CA -0.667 55.211 56.048 -0.285 0.000 1.213 93 H CB 0.548 30.249 29.762 -0.101 0.000 1.431 93 H HN 0.362 nan 8.280 nan 0.000 0.492 94 F N 2.307 122.317 119.950 0.101 0.000 2.593 94 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 94 F C -0.874 174.863 175.800 -0.106 0.000 1.060 94 F CA -1.173 56.836 58.000 0.014 0.000 0.940 94 F CB 1.666 40.670 39.000 0.007 0.000 1.268 94 F HN 0.295 nan 8.300 nan 0.000 0.475 95 L N 0.468 121.739 121.223 0.080 0.000 2.643 95 L HA 0.577 4.917 4.340 0.000 0.000 0.257 95 L C 0.016 176.819 176.870 -0.112 0.000 0.922 95 L CA 0.093 54.873 54.840 -0.099 0.000 0.909 95 L CB 2.122 44.093 42.059 -0.147 0.000 1.424 95 L HN 0.831 nan 8.230 nan 0.000 0.422 96 G N 4.109 112.815 108.800 -0.156 0.000 2.249 96 G HA2 -0.216 3.744 3.960 0.000 0.000 0.273 96 G HA3 -0.216 3.744 3.960 0.000 0.000 0.273 96 G C 0.190 175.044 174.900 -0.076 0.000 1.036 96 G CA 0.307 45.337 45.100 -0.117 0.000 0.824 96 G HN 0.439 nan 8.290 nan 0.000 0.504 97 I N 0.242 120.776 120.570 -0.060 0.000 2.556 97 I HA 0.173 4.343 4.170 0.000 0.000 0.284 97 I C 0.449 176.557 176.117 -0.016 0.000 1.114 97 I CA -0.017 61.277 61.300 -0.010 0.000 1.418 97 I CB 1.014 39.068 38.000 0.089 0.000 1.394 97 I HN 0.145 nan 8.210 nan 0.000 0.552 98 Q N 6.179 125.951 119.800 -0.047 0.000 2.398 98 Q HA 0.396 4.736 4.340 0.000 0.000 0.251 98 Q C -0.152 175.788 176.000 -0.099 0.000 0.999 98 Q CA -0.673 55.087 55.803 -0.072 0.000 0.874 98 Q CB 1.756 30.451 28.738 -0.071 0.000 1.215 98 Q HN 0.438 nan 8.270 nan 0.000 0.470 99 M N 1.559 121.064 119.600 -0.159 0.000 2.226 99 M HA 0.290 4.770 4.480 0.000 0.000 0.324 99 M C 0.275 176.441 176.300 -0.225 0.000 1.112 99 M CA 0.500 55.649 55.300 -0.252 0.000 1.176 99 M CB 0.184 32.394 32.600 -0.650 0.000 1.430 99 M HN 0.301 nan 8.290 nan 0.000 0.462 100 K N -0.121 120.187 120.400 -0.153 0.000 2.480 100 K HA 0.458 4.778 4.320 0.000 0.000 0.258 100 K C -0.592 175.995 176.600 -0.022 0.000 0.990 100 K CA -0.753 55.481 56.287 -0.088 0.000 0.857 100 K CB 1.878 34.347 32.500 -0.051 0.000 1.384 100 K HN 0.555 nan 8.250 nan 0.000 0.446 101 S N 2.167 117.862 115.700 -0.008 0.000 2.563 101 S HA -0.011 4.459 4.470 0.000 0.000 0.284 101 S C 0.298 174.929 174.600 0.051 0.000 1.331 101 S CA -0.006 58.216 58.200 0.037 0.000 1.047 101 S CB -0.037 63.179 63.200 0.026 0.000 0.859 101 S HN 0.761 nan 8.310 nan 0.000 0.514 102 N N -0.858 117.883 118.700 0.068 0.000 2.725 102 N HA -0.150 4.590 4.740 0.000 0.000 0.249 102 N C -0.980 174.532 175.510 0.003 0.000 1.103 102 N CA 0.507 53.607 53.050 0.084 0.000 0.707 102 N CB -1.464 37.086 38.487 0.106 0.000 1.043 102 N HN 0.322 nan 8.380 nan 0.000 0.553 103 V N 1.466 121.304 119.914 -0.128 0.000 2.417 103 V HA 0.295 4.415 4.120 0.000 0.000 0.291 103 V C 0.183 175.978 176.094 -0.497 0.000 1.024 103 V CA -0.529 61.699 62.300 -0.121 0.000 0.861 103 V CB 1.882 33.736 31.823 0.052 0.000 0.985 103 V HN 0.172 nan 8.190 nan 0.000 0.436 104 H N 5.454 124.468 119.070 -0.093 0.000 2.860 104 H HA 0.487 5.043 4.556 0.000 0.000 0.312 104 H C -0.624 174.552 175.328 -0.253 0.000 0.995 104 H CA -0.331 55.593 56.048 -0.206 0.000 1.311 104 H CB 1.758 31.451 29.762 -0.115 0.000 1.478 104 H HN 0.479 nan 8.280 nan 0.000 0.508 105 I N 3.833 124.186 120.570 -0.363 0.000 2.365 105 I HA 0.238 4.408 4.170 0.000 0.000 0.291 105 I C 0.265 176.093 176.117 -0.481 0.000 1.004 105 I CA -0.529 60.471 61.300 -0.499 0.000 1.311 105 I CB 0.696 38.163 38.000 -0.887 0.000 1.401 105 I HN 0.205 nan 8.210 nan 0.000 0.491 106 R N 5.439 125.725 120.500 -0.357 0.000 2.534 106 R HA 0.625 4.965 4.340 0.000 0.000 0.301 106 R C -1.232 174.898 176.300 -0.284 0.000 0.961 106 R CA -0.882 55.072 56.100 -0.242 0.000 0.871 106 R CB 2.179 32.408 30.300 -0.118 0.000 1.170 106 R HN 0.308 nan 8.270 nan 0.000 0.446 107 V N 2.714 122.475 119.914 -0.255 0.000 2.448 107 V HA 0.290 4.410 4.120 0.000 0.000 0.295 107 V C 0.553 176.594 176.094 -0.089 0.000 1.025 107 V CA -0.930 61.181 62.300 -0.316 0.000 0.859 107 V CB 1.932 33.271 31.823 -0.807 0.000 0.988 107 V HN 0.598 nan 8.190 nan 0.000 0.431 108 E N 1.692 121.866 120.200 -0.044 0.000 2.418 108 E HA 0.037 4.387 4.350 0.000 0.000 0.261 108 E C 0.961 177.637 176.600 0.126 0.000 1.070 108 E CA 0.093 56.523 56.400 0.050 0.000 0.931 108 E CB 0.731 30.465 29.700 0.056 0.000 0.954 108 E HN 0.686 nan 8.360 nan 0.000 0.439 109 S N 1.245 117.031 115.700 0.144 0.000 2.469 109 S HA -0.121 4.349 4.470 0.000 0.000 0.238 109 S C 0.663 175.373 174.600 0.184 0.000 0.998 109 S CA 1.058 59.369 58.200 0.185 0.000 0.957 109 S CB 0.069 63.349 63.200 0.134 0.000 0.764 109 S HN 0.376 nan 8.310 nan 0.000 0.514 110 D N 0.802 121.292 120.400 0.150 0.000 2.402 110 D HA 0.200 4.840 4.640 0.000 0.000 0.216 110 D C -0.111 176.280 176.300 0.151 0.000 1.128 110 D CA 0.011 54.091 54.000 0.133 0.000 0.833 110 D CB 0.621 41.475 40.800 0.091 0.000 0.971 110 D HN 0.180 nan 8.370 nan 0.000 0.503 111 V N 1.668 121.700 119.914 0.196 0.000 2.740 111 V HA 0.108 4.228 4.120 0.000 0.000 0.303 111 V C 0.606 176.854 176.094 0.257 0.000 1.054 111 V CA 0.145 62.573 62.300 0.214 0.000 1.106 111 V CB 1.327 33.244 31.823 0.156 0.000 0.957 111 V HN 0.001 nan 8.190 nan 0.000 0.486 112 I N 5.613 126.298 120.570 0.192 0.000 2.447 112 I HA 0.480 4.650 4.170 0.000 0.000 0.287 112 I C -0.585 175.614 176.117 0.136 0.000 1.023 112 I CA -0.276 61.120 61.300 0.160 0.000 1.083 112 I CB 1.823 39.857 38.000 0.057 0.000 1.245 112 I HN 0.406 nan 8.210 nan 0.000 0.434 113 I N 6.659 127.344 120.570 0.193 0.000 2.378 113 I HA 0.395 4.565 4.170 0.000 0.000 0.291 113 I C -0.367 175.774 176.117 0.040 0.000 0.992 113 I CA -0.567 60.817 61.300 0.140 0.000 1.154 113 I CB 1.500 39.722 38.000 0.371 0.000 1.315 113 I HN 0.469 nan 8.210 nan 0.000 0.448 114 K N 7.188 127.500 120.400 -0.147 0.000 2.328 114 K HA 0.536 4.856 4.320 0.000 0.000 0.246 114 K C -2.663 173.905 176.600 -0.052 0.000 0.955 114 K CA -1.756 54.469 56.287 -0.103 0.000 0.817 114 K CB 2.203 34.514 32.500 -0.315 0.000 1.208 114 K HN 0.254 nan 8.250 nan 0.000 0.432 115 P HA 0.043 nan 4.420 nan 0.000 0.281 115 P C -0.696 176.682 177.300 0.129 0.000 1.252 115 P CA -0.241 62.890 63.100 0.052 0.000 0.778 115 P CB 0.698 32.374 31.700 -0.040 0.000 0.895 116 T N 4.147 118.769 114.554 0.113 0.000 2.916 116 T HA 0.007 4.357 4.350 0.000 0.000 0.303 116 T C 0.099 174.873 174.700 0.124 0.000 1.025 116 T CA -0.152 62.042 62.100 0.157 0.000 1.142 116 T CB 0.280 69.197 68.868 0.081 0.000 0.947 116 T HN 0.439 nan 8.240 nan 0.000 0.544 117 W N 4.540 125.831 121.300 -0.015 0.000 2.251 117 W HA 0.147 4.807 4.660 -0.000 0.000 0.327 117 W C -0.242 176.233 176.519 -0.072 0.000 1.361 117 W CA -0.323 57.001 57.345 -0.035 0.000 1.234 117 W CB 0.275 29.723 29.460 -0.019 0.000 1.212 117 W HN 0.473 nan 8.180 nan 0.000 0.557 118 N N 4.180 122.247 118.700 -1.055 0.000 2.533 118 N HA 0.195 4.935 4.740 0.000 0.000 0.289 118 N C 0.139 174.856 175.510 -1.322 0.000 1.103 118 N CA -0.254 52.185 53.050 -1.018 0.000 0.877 118 N CB 1.570 39.565 38.487 -0.821 0.000 1.419 118 N HN 0.612 nan 8.380 nan 0.000 0.517 119 G N 1.423 109.515 108.800 -1.181 0.000 3.314 119 G HA2 -0.069 3.891 3.960 0.000 0.000 0.238 119 G HA3 -0.069 3.891 3.960 0.000 0.000 0.238 119 G C 0.810 175.564 174.900 -0.243 0.000 1.184 119 G CA -0.016 44.667 45.100 -0.695 0.000 0.806 119 G HN 0.691 nan 8.290 nan 0.000 0.536 120 D N -0.342 119.945 120.400 -0.190 0.000 2.350 120 D HA 0.066 4.706 4.640 0.000 0.000 0.216 120 D C 1.897 178.167 176.300 -0.050 0.000 0.968 120 D CA 0.779 54.736 54.000 -0.071 0.000 0.894 120 D CB -0.493 40.290 40.800 -0.027 0.000 0.909 120 D HN 0.400 nan 8.370 nan 0.000 0.520 121 G N -0.131 108.625 108.800 -0.074 0.000 2.184 121 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 121 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 121 G C 0.299 175.096 174.900 -0.170 0.000 0.975 121 G CA 0.506 45.553 45.100 -0.089 0.000 0.642 121 G HN 0.530 nan 8.290 nan 0.000 0.536 122 K N 0.127 120.374 120.400 -0.255 0.000 2.117 122 K HA 0.355 4.675 4.320 0.000 0.000 0.240 122 K C 0.167 176.388 176.600 -0.633 0.000 1.031 122 K CA -0.807 55.300 56.287 -0.300 0.000 0.909 122 K CB 0.265 32.681 32.500 -0.139 0.000 1.097 122 K HN 0.106 nan 8.250 nan 0.000 0.492 123 N N 1.930 120.411 118.700 -0.366 0.000 2.470 123 N HA 0.083 4.823 4.740 0.000 0.000 0.268 123 N C -0.731 174.531 175.510 -0.412 0.000 1.136 123 N CA 0.209 53.029 53.050 -0.383 0.000 0.961 123 N CB 0.371 38.659 38.487 -0.331 0.000 1.067 123 N HN 0.424 nan 8.380 nan 0.000 0.468 124 H N 0.714 119.645 119.070 -0.232 0.000 2.621 124 H HA 0.605 5.161 4.556 0.000 0.000 0.360 124 H C -0.011 175.159 175.328 -0.263 0.000 1.163 124 H CA -1.062 54.849 56.048 -0.229 0.000 1.194 124 H CB 1.778 31.420 29.762 -0.200 0.000 1.649 124 H HN 0.312 nan 8.280 nan 0.000 0.532 125 R N 1.872 122.315 120.500 -0.096 0.000 2.725 125 R HA 0.242 4.582 4.340 0.000 0.000 0.277 125 R C -0.092 176.052 176.300 -0.260 0.000 0.987 125 R CA -0.794 55.203 56.100 -0.171 0.000 0.901 125 R CB 1.597 31.804 30.300 -0.155 0.000 1.207 125 R HN 0.560 nan 8.270 nan 0.000 0.463 126 L N 0.446 121.415 121.223 -0.423 0.000 2.044 126 L HA 0.116 4.456 4.340 0.000 0.000 0.205 126 L C -0.030 176.256 176.870 -0.974 0.000 1.075 126 L CA 1.624 55.989 54.840 -0.792 0.000 0.747 126 L CB -0.042 41.279 42.059 -1.230 0.000 0.903 126 L HN 0.342 nan 8.230 nan 0.000 0.435 127 F N -0.970 118.759 119.950 -0.369 0.000 2.556 127 F HA 0.430 4.957 4.527 0.000 0.000 0.314 127 F C -0.226 175.433 175.800 -0.235 0.000 1.106 127 F CA -1.193 56.570 58.000 -0.394 0.000 0.911 127 F CB 1.289 39.818 39.000 -0.784 0.000 1.190 127 F HN -0.179 nan 8.300 nan 0.000 0.448 128 E N 2.006 122.218 120.200 0.020 0.000 2.187 128 E HA 0.658 5.008 4.350 0.000 0.000 0.268 128 E C -1.404 175.158 176.600 -0.063 0.000 0.896 128 E CA -0.924 55.469 56.400 -0.013 0.000 0.766 128 E CB 3.010 32.680 29.700 -0.050 0.000 1.142 128 E HN 0.346 nan 8.360 nan 0.000 0.408 129 V N 1.960 121.824 119.914 -0.083 0.000 2.340 129 V HA 0.451 4.571 4.120 0.000 0.000 0.277 129 V C 0.790 176.769 176.094 -0.192 0.000 1.017 129 V CA -0.134 62.023 62.300 -0.239 0.000 0.820 129 V CB 0.863 32.471 31.823 -0.358 0.000 1.028 129 V HN 1.042 nan 8.190 nan 0.000 0.436 130 G N 3.397 112.095 108.800 -0.169 0.000 2.141 130 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 130 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 130 G C 0.486 175.339 174.900 -0.078 0.000 0.982 130 G CA 0.352 45.378 45.100 -0.123 0.000 0.662 130 G HN 0.609 nan 8.290 nan 0.000 0.527 131 V N 0.341 120.213 119.914 -0.070 0.000 2.346 131 V HA -0.019 4.101 4.120 0.000 0.000 0.244 131 V C 1.968 178.032 176.094 -0.050 0.000 1.037 131 V CA 2.112 64.385 62.300 -0.046 0.000 1.029 131 V CB -0.207 31.589 31.823 -0.045 0.000 0.663 131 V HN 0.510 nan 8.190 nan 0.000 0.454 132 N N 0.807 119.470 118.700 -0.061 0.000 2.204 132 N HA 0.123 4.863 4.740 0.000 0.000 0.219 132 N C -0.197 175.273 175.510 -0.068 0.000 1.151 132 N CA 0.113 53.128 53.050 -0.057 0.000 0.867 132 N CB 0.492 38.948 38.487 -0.052 0.000 1.043 132 N HN 0.712 nan 8.380 nan 0.000 0.516 133 N N -0.178 118.472 118.700 -0.083 0.000 3.364 133 N HA 0.295 5.035 4.740 0.000 0.000 0.294 133 N C -1.423 174.022 175.510 -0.108 0.000 1.562 133 N CA -0.547 52.449 53.050 -0.091 0.000 0.862 133 N CB 0.812 39.251 38.487 -0.081 0.000 1.691 133 N HN -0.203 nan 8.380 nan 0.000 0.572 134 I N 0.577 121.085 120.570 -0.104 0.000 2.339 134 I HA 0.465 4.635 4.170 0.000 0.000 0.290 134 I C -0.682 175.386 176.117 -0.082 0.000 0.994 134 I CA -1.081 60.156 61.300 -0.104 0.000 1.191 134 I CB 1.733 39.669 38.000 -0.106 0.000 1.343 134 I HN 0.194 nan 8.210 nan 0.000 0.458 135 V N 6.845 126.710 119.914 -0.081 0.000 2.540 135 V HA 0.605 4.725 4.120 0.000 0.000 0.302 135 V C -0.195 175.902 176.094 0.004 0.000 1.035 135 V CA -0.724 61.537 62.300 -0.065 0.000 0.873 135 V CB 1.933 33.665 31.823 -0.152 0.000 0.992 135 V HN 0.617 nan 8.190 nan 0.000 0.428 136 R N 3.569 124.099 120.500 0.050 0.000 2.621 136 R HA 0.478 4.818 4.340 0.000 0.000 0.284 136 R C -0.854 175.542 176.300 0.159 0.000 0.998 136 R CA -0.848 55.315 56.100 0.104 0.000 0.895 136 R CB 1.679 32.019 30.300 0.066 0.000 1.195 136 R HN 0.870 nan 8.270 nan 0.000 0.450 137 N N 1.412 120.253 118.700 0.235 0.000 2.573 137 N HA -0.244 4.496 4.740 0.000 0.000 0.275 137 N C -1.087 174.584 175.510 0.268 0.000 1.208 137 N CA 0.765 53.993 53.050 0.298 0.000 0.688 137 N CB -1.013 37.614 38.487 0.234 0.000 0.882 137 N HN 0.537 nan 8.380 nan 0.000 0.548 138 F N 0.741 120.781 119.950 0.151 0.000 2.578 138 F HA 0.707 5.234 4.527 0.000 0.000 0.311 138 F C -0.582 175.242 175.800 0.040 0.000 1.094 138 F CA -0.487 57.466 58.000 -0.078 0.000 0.923 138 F CB 1.762 40.748 39.000 -0.023 0.000 1.230 138 F HN 0.236 nan 8.300 nan 0.000 0.450 139 S N 4.644 119.648 115.700 -1.160 0.000 2.541 139 S HA 0.770 5.240 4.470 0.000 0.000 0.271 139 S C -1.857 172.217 174.600 -0.876 0.000 1.133 139 S CA -0.619 57.128 58.200 -0.755 0.000 0.876 139 S CB 1.941 65.064 63.200 -0.129 0.000 1.105 139 S HN 0.748 nan 8.310 nan 0.000 0.470 140 F N 1.661 121.263 119.950 -0.580 0.000 2.745 140 F HA 0.518 5.045 4.527 0.000 0.000 0.343 140 F C -1.041 174.736 175.800 -0.039 0.000 1.196 140 F CA -0.182 57.651 58.000 -0.277 0.000 1.021 140 F CB 1.617 40.573 39.000 -0.074 0.000 1.297 140 F HN 0.810 nan 8.300 nan 0.000 0.486 141 Q N 3.698 123.568 119.800 0.117 0.000 2.331 141 Q HA 0.604 4.944 4.340 0.000 0.000 0.272 141 Q C -0.295 175.876 176.000 0.285 0.000 1.062 141 Q CA -1.305 54.646 55.803 0.246 0.000 0.806 141 Q CB 2.507 31.298 28.738 0.088 0.000 1.312 141 Q HN 0.804 nan 8.270 nan 0.000 0.431 142 G N 1.956 111.063 108.800 0.513 0.000 2.415 142 G HA2 0.495 4.455 3.960 0.000 0.000 0.269 142 G HA3 0.495 4.455 3.960 0.000 0.000 0.269 142 G C -0.375 174.689 174.900 0.274 0.000 1.209 142 G CA -0.466 44.965 45.100 0.552 0.000 0.835 142 G HN 0.426 nan 8.290 nan 0.000 0.534 143 L N 1.537 122.880 121.223 0.200 0.000 2.456 143 L HA 0.528 4.868 4.340 0.000 0.000 0.257 143 L C 1.622 178.572 176.870 0.132 0.000 1.162 143 L CA 0.636 55.550 54.840 0.123 0.000 0.808 143 L CB 0.735 42.841 42.059 0.078 0.000 1.136 143 L HN 0.972 nan 8.230 nan 0.000 0.466 144 G N 2.061 110.916 108.800 0.092 0.000 2.611 144 G HA2 -0.427 3.533 3.960 0.000 0.000 0.301 144 G HA3 -0.427 3.533 3.960 0.000 0.000 0.301 144 G C 0.437 175.389 174.900 0.086 0.000 1.233 144 G CA 0.706 45.854 45.100 0.082 0.000 0.993 144 G HN 0.989 nan 8.290 nan 0.000 0.553 145 N N 2.275 121.026 118.700 0.085 0.000 2.370 145 N HA 0.472 5.212 4.740 0.000 0.000 0.198 145 N C 1.086 176.648 175.510 0.087 0.000 1.156 145 N CA 1.641 54.734 53.050 0.071 0.000 0.839 145 N CB 0.090 38.610 38.487 0.056 0.000 0.989 145 N HN 2.389 nan 8.380 nan 0.000 0.468 146 G N -0.672 108.215 108.800 0.145 0.000 2.707 146 G HA2 0.022 3.982 3.960 0.000 0.000 0.686 146 G HA3 0.022 3.982 3.960 0.000 0.000 0.686 146 G C -0.576 174.478 174.900 0.257 0.000 1.315 146 G CA -0.472 44.741 45.100 0.188 0.000 0.832 146 G HN 0.495 nan 8.290 nan 0.000 0.573 147 F N -1.463 118.616 119.950 0.214 0.000 2.697 147 F HA 0.942 5.469 4.527 0.000 0.000 0.386 147 F C -0.224 175.696 175.800 0.199 0.000 1.154 147 F CA -1.880 56.232 58.000 0.187 0.000 1.108 147 F CB 1.202 40.317 39.000 0.193 0.000 1.429 147 F HN 0.766 nan 8.300 nan 0.000 0.509 148 L N 1.263 122.689 121.223 0.337 0.000 2.341 148 L HA 0.739 5.079 4.340 0.000 0.000 0.278 148 L C -1.448 175.562 176.870 0.233 0.000 1.005 148 L CA -0.730 54.208 54.840 0.164 0.000 0.818 148 L CB 1.904 44.037 42.059 0.123 0.000 1.259 148 L HN 0.559 nan 8.230 nan 0.000 0.418 149 V N 4.083 124.044 119.914 0.078 0.000 2.347 149 V HA 0.407 4.527 4.120 0.000 0.000 0.280 149 V C -0.899 175.121 176.094 -0.124 0.000 1.021 149 V CA -0.482 61.829 62.300 0.017 0.000 0.847 149 V CB 1.367 33.133 31.823 -0.095 0.000 0.990 149 V HN 0.735 nan 8.190 nan 0.000 0.444 150 D N 3.840 124.224 120.400 -0.026 0.000 2.381 150 D HA 0.421 5.061 4.640 0.000 0.000 0.235 150 D C -0.046 176.386 176.300 0.221 0.000 1.068 150 D CA -0.397 53.612 54.000 0.016 0.000 0.832 150 D CB 1.245 42.074 40.800 0.048 0.000 1.101 150 D HN 0.269 nan 8.370 nan 0.000 0.515 151 F N 2.224 122.197 119.950 0.039 0.000 2.678 151 F HA 0.235 4.762 4.527 0.000 0.000 0.305 151 F C 1.962 177.788 175.800 0.044 0.000 1.090 151 F CA -0.229 57.797 58.000 0.044 0.000 1.272 151 F CB -0.023 39.007 39.000 0.051 0.000 1.060 151 F HN 0.334 nan 8.300 nan 0.000 0.576 152 K N 0.220 120.745 120.400 0.209 0.000 2.113 152 K HA -0.160 4.160 4.320 0.000 0.000 0.208 152 K C 0.530 177.191 176.600 0.102 0.000 1.047 152 K CA 1.602 57.966 56.287 0.129 0.000 0.928 152 K CB -0.064 32.484 32.500 0.082 0.000 0.716 152 K HN 0.176 nan 8.250 nan 0.000 0.446 153 D N 0.247 120.707 120.400 0.099 0.000 2.368 153 D HA 0.009 4.649 4.640 0.000 0.000 0.218 153 D C 0.091 176.423 176.300 0.054 0.000 1.112 153 D CA 0.167 54.206 54.000 0.064 0.000 0.834 153 D CB 0.548 41.382 40.800 0.057 0.000 0.953 153 D HN -0.055 nan 8.370 nan 0.000 0.505 154 S N 0.323 116.073 115.700 0.083 0.000 2.565 154 S HA 0.194 4.664 4.470 0.000 0.000 0.274 154 S C 1.151 175.769 174.600 0.031 0.000 1.309 154 S CA -0.450 57.792 58.200 0.069 0.000 1.043 154 S CB 1.189 64.425 63.200 0.061 0.000 0.939 154 S HN 0.030 nan 8.310 nan 0.000 0.504 155 R N 1.592 122.083 120.500 -0.015 0.000 2.317 155 R HA 0.171 4.511 4.340 0.000 0.000 0.208 155 R C -0.375 176.031 176.300 0.178 0.000 0.914 155 R CA -0.081 55.971 56.100 -0.080 0.000 1.060 155 R CB 0.120 30.111 30.300 -0.515 0.000 1.015 155 R HN 0.532 nan 8.270 nan 0.000 0.498 156 D N 1.718 122.303 120.400 0.308 0.000 2.280 156 D HA 0.013 4.653 4.640 0.000 0.000 0.243 156 D C 0.608 176.967 176.300 0.098 0.000 1.129 156 D CA -0.055 54.130 54.000 0.307 0.000 0.848 156 D CB 1.258 42.229 40.800 0.286 0.000 1.107 156 D HN 0.127 nan 8.370 nan 0.000 0.471 157 K N 2.000 122.454 120.400 0.089 0.000 2.361 157 K HA 0.133 4.453 4.320 0.000 0.000 0.194 157 K C -0.070 176.547 176.600 0.028 0.000 1.032 157 K CA -0.053 56.264 56.287 0.050 0.000 1.048 157 K CB 0.372 32.915 32.500 0.072 0.000 0.842 157 K HN 0.058 nan 8.250 nan 0.000 0.526 158 N N 2.069 120.791 118.700 0.036 0.000 3.083 158 N HA 0.235 4.975 4.740 0.000 0.000 0.260 158 N C -1.275 174.254 175.510 0.033 0.000 1.163 158 N CA -0.013 53.117 53.050 0.133 0.000 1.060 158 N CB 0.769 39.309 38.487 0.089 0.000 1.345 158 N HN 0.175 nan 8.380 nan 0.000 0.515 159 L N 0.652 121.881 121.223 0.010 0.000 2.386 159 L HA 0.787 5.127 4.340 0.000 0.000 0.271 159 L C -0.311 176.549 176.870 -0.018 0.000 0.993 159 L CA -0.889 53.851 54.840 -0.168 0.000 0.819 159 L CB 2.031 43.718 42.059 -0.620 0.000 1.294 159 L HN 0.181 nan 8.230 nan 0.000 0.414 160 A N 2.271 125.072 122.820 -0.031 0.000 2.413 160 A HA 0.708 5.028 4.320 0.000 0.000 0.307 160 A C 0.338 178.001 177.584 0.132 0.000 1.087 160 A CA -0.484 51.615 52.037 0.102 0.000 0.750 160 A CB 1.827 20.816 19.000 -0.019 0.000 1.296 160 A HN 0.438 nan 8.150 nan 0.000 0.423 161 V N 0.076 120.129 119.914 0.232 0.000 2.379 161 V HA 0.111 4.231 4.120 0.000 0.000 0.243 161 V C 0.069 176.089 176.094 -0.123 0.000 1.035 161 V CA 1.437 63.796 62.300 0.098 0.000 1.035 161 V CB -0.619 31.355 31.823 0.252 0.000 0.673 161 V HN 0.647 nan 8.190 nan 0.000 0.457 162 F N -0.320 119.721 119.950 0.153 0.000 2.540 162 F HA 0.584 5.111 4.527 -0.000 0.000 0.317 162 F C -0.111 175.740 175.800 0.085 0.000 1.104 162 F CA -0.803 57.280 58.000 0.138 0.000 0.913 162 F CB 1.874 40.971 39.000 0.161 0.000 1.170 162 F HN -0.217 nan 8.300 nan 0.000 0.450 163 K N 4.944 125.476 120.400 0.219 0.000 2.450 163 K HA 0.635 4.955 4.320 0.000 0.000 0.257 163 K C -1.717 174.950 176.600 0.110 0.000 0.953 163 K CA -0.408 55.955 56.287 0.127 0.000 0.844 163 K CB 0.961 33.472 32.500 0.019 0.000 1.103 163 K HN 0.672 nan 8.250 nan 0.000 0.429 164 L N 3.323 124.612 121.223 0.109 0.000 2.322 164 L HA 0.596 4.936 4.340 0.000 0.000 0.279 164 L C 0.687 177.586 176.870 0.049 0.000 1.036 164 L CA -0.594 54.259 54.840 0.023 0.000 0.807 164 L CB 1.723 43.767 42.059 -0.024 0.000 1.226 164 L HN 0.924 nan 8.230 nan 0.000 0.433 165 G N 0.246 109.047 108.800 0.003 0.000 3.259 165 G HA2 0.035 3.995 3.960 0.000 0.000 0.193 165 G HA3 0.035 3.995 3.960 0.000 0.000 0.193 165 G C -0.808 174.120 174.900 0.047 0.000 1.457 165 G CA -0.082 45.050 45.100 0.054 0.000 0.771 165 G HN 0.484 nan 8.290 nan 0.000 0.765 166 D N 1.145 121.545 120.400 0.000 0.000 2.551 166 D HA 0.357 4.997 4.640 0.000 0.000 0.223 166 D C -0.691 175.573 176.300 -0.060 0.000 1.144 166 D CA 0.115 54.097 54.000 -0.031 0.000 1.025 166 D CB 0.197 40.937 40.800 -0.101 0.000 1.085 166 D HN 0.129 nan 8.370 nan 0.000 0.506 167 V N 3.858 123.745 119.914 -0.044 0.000 2.709 167 V HA 0.619 4.739 4.120 0.000 0.000 0.308 167 V C -1.165 174.993 176.094 0.107 0.000 1.062 167 V CA -0.739 61.529 62.300 -0.053 0.000 0.901 167 V CB 1.886 33.559 31.823 -0.249 0.000 1.003 167 V HN 0.329 nan 8.190 nan 0.000 0.425 168 R N 4.239 124.856 120.500 0.194 0.000 2.725 168 R HA 0.523 4.863 4.340 0.000 0.000 0.277 168 R C -0.638 175.871 176.300 0.349 0.000 0.987 168 R CA -0.871 55.404 56.100 0.291 0.000 0.901 168 R CB 1.426 31.818 30.300 0.152 0.000 1.207 168 R HN 0.875 nan 8.270 nan 0.000 0.463 169 N N 1.357 120.272 118.700 0.357 0.000 2.621 169 N HA -0.219 4.521 4.740 0.000 0.000 0.269 169 N C -1.817 174.042 175.510 0.582 0.000 1.154 169 N CA 0.820 54.081 53.050 0.352 0.000 0.696 169 N CB -0.785 37.830 38.487 0.213 0.000 0.878 169 N HN 0.578 nan 8.380 nan 0.000 0.550 170 Y N -0.856 119.662 120.300 0.364 0.000 2.609 170 Y HA 0.799 5.349 4.550 -0.000 0.000 0.342 170 Y C -0.448 175.310 175.900 -0.238 0.000 1.058 170 Y CA -1.309 56.894 58.100 0.172 0.000 1.055 170 Y CB 1.429 40.025 38.460 0.226 0.000 1.292 170 Y HN 0.229 nan 8.280 nan 0.000 0.476 171 K N 2.690 122.883 120.400 -0.345 0.000 2.581 171 K HA 0.620 4.940 4.320 0.000 0.000 0.249 171 K C -2.277 174.200 176.600 -0.205 0.000 0.966 171 K CA -0.504 55.471 56.287 -0.519 0.000 0.811 171 K CB 1.613 33.478 32.500 -1.059 0.000 1.223 171 K HN 0.901 nan 8.250 nan 0.000 0.438 172 I N 2.583 123.094 120.570 -0.099 0.000 2.418 172 I HA 0.324 4.494 4.170 0.000 0.000 0.287 172 I C -0.661 175.469 176.117 0.023 0.000 1.008 172 I CA -0.570 60.714 61.300 -0.026 0.000 1.104 172 I CB 2.021 39.911 38.000 -0.184 0.000 1.264 172 I HN 0.568 nan 8.210 nan 0.000 0.438 173 S N 4.920 120.729 115.700 0.181 0.000 2.550 173 S HA 0.486 4.956 4.470 0.000 0.000 0.270 173 S C -0.706 174.025 174.600 0.217 0.000 1.145 173 S CA -0.513 57.744 58.200 0.096 0.000 0.852 173 S CB 1.332 64.549 63.200 0.028 0.000 1.119 173 S HN 0.700 nan 8.310 nan 0.000 0.465 174 N N 1.166 119.860 118.700 -0.011 0.000 2.610 174 N HA -0.129 4.611 4.740 0.000 0.000 0.271 174 N C -0.983 174.554 175.510 0.045 0.000 1.146 174 N CA 1.698 54.757 53.050 0.015 0.000 0.711 174 N CB -1.837 36.728 38.487 0.129 0.000 0.883 174 N HN 0.849 nan 8.380 nan 0.000 0.548 175 F N -2.539 117.255 119.950 -0.261 0.000 2.741 175 F HA 0.661 5.188 4.527 -0.000 0.000 0.311 175 F C -0.410 175.193 175.800 -0.328 0.000 1.149 175 F CA -0.998 56.661 58.000 -0.569 0.000 0.930 175 F CB 0.832 39.021 39.000 -1.352 0.000 1.312 175 F HN -0.076 nan 8.300 nan 0.000 0.450 176 T N 2.336 116.840 114.554 -0.084 0.000 2.855 176 T HA 0.702 5.052 4.350 0.000 0.000 0.281 176 T C -0.634 174.064 174.700 -0.003 0.000 1.007 176 T CA -0.468 61.587 62.100 -0.075 0.000 1.009 176 T CB 1.489 70.318 68.868 -0.066 0.000 0.983 176 T HN 0.560 nan 8.240 nan 0.000 0.455 177 I N 2.559 123.100 120.570 -0.049 0.000 2.382 177 I HA 0.275 4.445 4.170 0.000 0.000 0.285 177 I C -0.563 175.461 176.117 -0.155 0.000 1.007 177 I CA -0.764 60.464 61.300 -0.121 0.000 1.142 177 I CB 1.385 39.317 38.000 -0.114 0.000 1.289 177 I HN 0.450 nan 8.210 nan 0.000 0.453 178 D N 5.563 125.865 120.400 -0.163 0.000 2.468 178 D HA 0.140 4.780 4.640 0.000 0.000 0.218 178 D C -0.087 176.163 176.300 -0.083 0.000 1.155 178 D CA 0.079 54.024 54.000 -0.092 0.000 0.924 178 D CB 0.491 41.266 40.800 -0.041 0.000 1.029 178 D HN 0.355 nan 8.370 nan 0.000 0.515 179 D N 0.675 121.049 120.400 -0.044 0.000 2.411 179 D HA 0.134 4.774 4.640 0.000 0.000 0.251 179 D C 0.014 176.388 176.300 0.123 0.000 1.201 179 D CA -0.317 53.737 54.000 0.091 0.000 0.996 179 D CB 0.789 41.641 40.800 0.085 0.000 1.101 179 D HN 0.109 nan 8.370 nan 0.000 0.504 180 N N 0.457 119.267 118.700 0.183 0.000 2.646 180 N HA 0.065 4.805 4.740 0.000 0.000 0.296 180 N C -1.158 174.428 175.510 0.127 0.000 1.886 180 N CA -0.311 52.818 53.050 0.132 0.000 0.855 180 N CB -0.282 38.297 38.487 0.152 0.000 1.336 180 N HN 0.344 nan 8.380 nan 0.000 0.496 181 K N -0.033 120.422 120.400 0.092 0.000 3.156 181 K HA -0.179 4.141 4.320 0.000 0.000 0.266 181 K C -0.282 176.398 176.600 0.134 0.000 0.966 181 K CA 1.160 57.502 56.287 0.090 0.000 0.719 181 K CB -2.231 30.323 32.500 0.090 0.000 1.333 181 K HN 0.677 nan 8.250 nan 0.000 0.468 182 T N -2.159 112.471 114.554 0.125 0.000 2.828 182 T HA 0.432 4.782 4.350 0.000 0.000 0.290 182 T C 0.888 175.553 174.700 -0.058 0.000 1.019 182 T CA -1.087 61.057 62.100 0.073 0.000 1.031 182 T CB 1.131 70.046 68.868 0.077 0.000 1.001 182 T HN 0.091 nan 8.240 nan 0.000 0.531 183 I N 1.492 121.955 120.570 -0.178 0.000 2.823 183 I HA 0.360 4.530 4.170 0.000 0.000 0.290 183 I C 0.106 175.769 176.117 -0.756 0.000 1.091 183 I CA -0.216 60.675 61.300 -0.682 0.000 1.365 183 I CB -0.749 36.882 38.000 -0.614 0.000 1.427 183 I HN 0.823 nan 8.210 nan 0.000 0.583 184 F N 0.631 119.667 119.950 -1.524 0.000 2.149 184 F HA -0.074 4.453 4.527 0.000 0.000 0.497 184 F C 0.462 176.127 175.800 -0.224 0.000 1.282 184 F CA -0.045 57.551 58.000 -0.673 0.000 1.585 184 F CB -1.272 37.583 39.000 -0.242 0.000 2.847 184 F HN 0.666 nan 8.300 nan 0.000 0.683 185 A N 2.417 125.430 122.820 0.322 0.000 2.406 185 A HA 0.527 4.847 4.320 0.000 0.000 0.243 185 A C 1.153 178.891 177.584 0.257 0.000 1.082 185 A CA 0.330 52.541 52.037 0.289 0.000 0.786 185 A CB 0.348 19.502 19.000 0.256 0.000 1.029 185 A HN 0.938 nan 8.150 nan 0.000 0.495 186 S N 0.082 115.920 115.700 0.230 0.000 2.383 186 S HA 0.020 4.490 4.470 0.000 0.000 0.227 186 S C 0.580 175.357 174.600 0.295 0.000 1.026 186 S CA 1.048 59.406 58.200 0.263 0.000 0.981 186 S CB -0.292 63.044 63.200 0.227 0.000 0.818 186 S HN 0.561 nan 8.310 nan 0.000 0.472 187 I N 2.027 122.757 120.570 0.267 0.000 2.411 187 I HA 0.311 4.481 4.170 0.000 0.000 0.284 187 I C -1.197 175.069 176.117 0.249 0.000 1.012 187 I CA -0.346 61.131 61.300 0.296 0.000 1.119 187 I CB 1.599 39.766 38.000 0.277 0.000 1.261 187 I HN -0.014 nan 8.210 nan 0.000 0.448 188 L N 7.130 128.512 121.223 0.265 0.000 2.264 188 L HA 0.362 4.702 4.340 0.000 0.000 0.287 188 L C -0.074 176.966 176.870 0.284 0.000 1.039 188 L CA -0.728 54.287 54.840 0.292 0.000 0.829 188 L CB 1.266 43.497 42.059 0.287 0.000 1.211 188 L HN 0.339 nan 8.230 nan 0.000 0.427 189 V N 2.282 122.362 119.914 0.277 0.000 2.153 189 V HA 0.128 4.248 4.120 0.000 0.000 0.250 189 V C 0.276 176.576 176.094 0.344 0.000 1.334 189 V CA -0.049 62.420 62.300 0.283 0.000 1.249 189 V CB 0.025 32.032 31.823 0.307 0.000 1.371 189 V HN 0.644 nan 8.190 nan 0.000 0.498 190 D N 1.525 122.124 120.400 0.331 0.000 2.529 190 D HA 0.605 5.245 4.640 0.000 0.000 0.273 190 D C -0.183 176.257 176.300 0.233 0.000 1.197 190 D CA -0.125 54.058 54.000 0.305 0.000 1.070 190 D CB 2.461 43.352 40.800 0.151 0.000 1.134 190 D HN 0.348 nan 8.370 nan 0.000 0.590 191 V N -1.913 118.087 119.914 0.143 0.000 2.881 191 V HA 0.910 5.030 4.120 0.000 0.000 0.316 191 V C -0.294 175.852 176.094 0.088 0.000 1.070 191 V CA -0.556 61.855 62.300 0.186 0.000 0.976 191 V CB 1.436 33.341 31.823 0.138 0.000 1.038 191 V HN 0.729 nan 8.190 nan 0.000 0.446 192 T N -0.842 113.775 114.554 0.104 0.000 2.916 192 T HA 0.559 4.909 4.350 0.000 0.000 0.305 192 T C -0.811 173.909 174.700 0.033 0.000 1.119 192 T CA -0.499 61.626 62.100 0.042 0.000 1.008 192 T CB 1.919 70.814 68.868 0.045 0.000 1.129 192 T HN 1.162 nan 8.240 nan 0.000 0.480 193 E N 1.711 121.894 120.200 -0.028 0.000 2.227 193 E HA 0.520 4.870 4.350 0.000 0.000 0.282 193 E C -0.649 175.989 176.600 0.064 0.000 1.015 193 E CA -0.793 55.573 56.400 -0.057 0.000 0.823 193 E CB 0.925 30.564 29.700 -0.101 0.000 1.081 193 E HN 0.679 nan 8.360 nan 0.000 0.396 194 R N 3.726 124.317 120.500 0.152 0.000 2.563 194 R HA 0.126 4.466 4.340 0.000 0.000 0.262 194 R C -0.920 175.500 176.300 0.199 0.000 1.128 194 R CA -0.218 55.963 56.100 0.135 0.000 0.969 194 R CB 0.614 30.919 30.300 0.008 0.000 1.251 194 R HN 0.938 nan 8.270 nan 0.000 0.442 195 N N 2.089 120.856 118.700 0.112 0.000 2.735 195 N HA -0.244 4.496 4.740 0.000 0.000 0.248 195 N C 0.484 176.066 175.510 0.121 0.000 1.083 195 N CA 0.958 54.070 53.050 0.104 0.000 0.703 195 N CB -0.606 37.940 38.487 0.099 0.000 1.005 195 N HN 1.043 nan 8.380 nan 0.000 0.550 196 G N -0.594 108.290 108.800 0.140 0.000 2.179 196 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 196 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 196 G C 0.100 175.162 174.900 0.270 0.000 0.977 196 G CA 0.895 46.108 45.100 0.188 0.000 0.641 196 G HN 0.850 nan 8.290 nan 0.000 0.533 197 R N -1.358 119.219 120.500 0.129 0.000 2.810 197 R HA 0.844 5.184 4.340 0.000 0.000 0.266 197 R C -0.534 175.552 176.300 -0.356 0.000 1.061 197 R CA -1.277 54.814 56.100 -0.014 0.000 0.943 197 R CB 0.853 31.112 30.300 -0.067 0.000 1.237 197 R HN 0.139 nan 8.270 nan 0.000 0.459 198 L N 1.296 122.280 121.223 -0.398 0.000 2.343 198 L HA 0.525 4.865 4.340 0.000 0.000 0.275 198 L C -0.166 176.421 176.870 -0.472 0.000 1.056 198 L CA -0.861 53.791 54.840 -0.314 0.000 0.804 198 L CB 1.145 43.177 42.059 -0.044 0.000 1.203 198 L HN 0.555 nan 8.230 nan 0.000 0.440 199 H N 0.850 119.941 119.070 0.035 0.000 2.768 199 H HA 0.464 5.020 4.556 0.000 0.000 0.371 199 H C -1.277 174.126 175.328 0.125 0.000 1.151 199 H CA -0.579 55.382 56.048 -0.144 0.000 1.165 199 H CB 2.347 32.024 29.762 -0.141 0.000 1.722 199 H HN 0.710 nan 8.280 nan 0.000 0.543 200 W N 0.004 121.380 121.300 0.126 0.000 2.961 200 W HA 0.502 5.162 4.660 -0.000 0.000 0.368 200 W C -0.840 175.749 176.519 0.117 0.000 1.213 200 W CA -1.095 56.311 57.345 0.103 0.000 1.173 200 W CB 0.047 29.567 29.460 0.099 0.000 1.487 200 W HN 0.537 nan 8.180 nan 0.000 0.585 201 S N 1.122 117.072 115.700 0.416 0.000 2.592 201 S HA 0.836 5.306 4.470 0.000 0.000 0.271 201 S C -0.398 174.448 174.600 0.410 0.000 1.326 201 S CA -0.689 57.712 58.200 0.335 0.000 1.024 201 S CB 1.004 64.392 63.200 0.314 0.000 0.921 201 S HN 0.613 nan 8.310 nan 0.000 0.527 202 R N 0.683 121.399 120.500 0.359 0.000 2.668 202 R HA 0.471 4.811 4.340 0.000 0.000 0.272 202 R C -1.293 175.157 176.300 0.249 0.000 1.019 202 R CA -1.059 55.209 56.100 0.279 0.000 0.894 202 R CB 0.928 31.328 30.300 0.167 0.000 1.228 202 R HN 0.755 nan 8.270 nan 0.000 0.460 203 N N -0.109 118.691 118.700 0.167 0.000 2.525 203 N HA -0.140 4.600 4.740 0.000 0.000 0.283 203 N C -0.822 174.651 175.510 -0.062 0.000 1.259 203 N CA 1.393 54.508 53.050 0.108 0.000 0.689 203 N CB -0.646 37.904 38.487 0.105 0.000 0.899 203 N HN 0.949 nan 8.380 nan 0.000 0.541 204 G N -0.319 108.308 108.800 -0.288 0.000 2.660 204 G HA2 0.767 4.727 3.960 0.000 0.000 0.290 204 G HA3 0.767 4.727 3.960 0.000 0.000 0.290 204 G C -0.961 173.546 174.900 -0.655 0.000 1.432 204 G CA -0.805 43.753 45.100 -0.903 0.000 0.807 204 G HN 0.230 nan 8.290 nan 0.000 0.485 205 I N 0.583 120.762 120.570 -0.652 0.000 2.499 205 I HA 0.440 4.610 4.170 0.000 0.000 0.288 205 I C -0.850 175.021 176.117 -0.411 0.000 1.048 205 I CA -0.638 60.355 61.300 -0.510 0.000 1.062 205 I CB 2.273 40.073 38.000 -0.334 0.000 1.238 205 I HN 0.194 nan 8.210 nan 0.000 0.426 206 I N 6.550 126.892 120.570 -0.379 0.000 2.411 206 I HA 0.352 4.522 4.170 0.000 0.000 0.284 206 I C -0.495 175.549 176.117 -0.121 0.000 1.012 206 I CA -0.225 60.969 61.300 -0.176 0.000 1.119 206 I CB 1.497 39.464 38.000 -0.055 0.000 1.261 206 I HN 0.680 nan 8.210 nan 0.000 0.448 207 E N 5.229 125.358 120.200 -0.118 0.000 2.449 207 E HA 0.568 4.918 4.350 0.000 0.000 0.278 207 E C -0.408 176.111 176.600 -0.135 0.000 0.992 207 E CA -1.329 55.010 56.400 -0.102 0.000 0.807 207 E CB 1.379 31.022 29.700 -0.095 0.000 1.350 207 E HN 0.397 nan 8.360 nan 0.000 0.462 208 R N 0.500 120.933 120.500 -0.112 0.000 3.146 208 R HA -0.155 4.185 4.340 0.000 0.000 0.250 208 R C -1.381 174.763 176.300 -0.260 0.000 0.912 208 R CA 0.604 56.627 56.100 -0.129 0.000 0.633 208 R CB -1.584 28.666 30.300 -0.084 0.000 1.180 208 R HN 0.575 nan 8.270 nan 0.000 0.464 209 I N 1.202 121.605 120.570 -0.278 0.000 2.582 209 I HA 0.360 4.530 4.170 0.000 0.000 0.292 209 I C -0.476 175.500 176.117 -0.236 0.000 1.066 209 I CA -1.106 59.932 61.300 -0.438 0.000 1.053 209 I CB 2.100 39.751 38.000 -0.582 0.000 1.241 209 I HN 0.067 nan 8.210 nan 0.000 0.421 210 K N 5.309 125.570 120.400 -0.231 0.000 2.397 210 K HA 0.462 4.782 4.320 0.000 0.000 0.253 210 K C -1.271 175.225 176.600 -0.173 0.000 0.932 210 K CA -0.498 55.686 56.287 -0.172 0.000 0.795 210 K CB 1.834 34.239 32.500 -0.157 0.000 1.159 210 K HN 0.579 nan 8.250 nan 0.000 0.424 211 Q N 3.587 123.285 119.800 -0.169 0.000 2.331 211 Q HA 0.440 4.780 4.340 0.000 0.000 0.267 211 Q C -1.072 174.836 176.000 -0.153 0.000 1.006 211 Q CA -0.750 54.977 55.803 -0.127 0.000 0.818 211 Q CB 1.087 29.784 28.738 -0.068 0.000 1.276 211 Q HN 0.659 nan 8.270 nan 0.000 0.450 212 N N 2.915 121.541 118.700 -0.124 0.000 2.405 212 N HA 0.193 4.933 4.740 0.000 0.000 0.299 212 N C -0.769 174.694 175.510 -0.078 0.000 1.075 212 N CA -0.383 52.597 53.050 -0.116 0.000 0.884 212 N CB 1.244 39.672 38.487 -0.100 0.000 1.194 212 N HN 0.793 nan 8.380 nan 0.000 0.491 213 N N -0.046 118.602 118.700 -0.085 0.000 2.696 213 N HA -0.218 4.522 4.740 0.000 0.000 0.256 213 N C -1.218 174.256 175.510 -0.060 0.000 1.031 213 N CA 0.474 53.473 53.050 -0.085 0.000 0.730 213 N CB -0.797 37.649 38.487 -0.068 0.000 0.894 213 N HN 0.683 nan 8.380 nan 0.000 0.544 214 A N 0.481 123.268 122.820 -0.054 0.000 2.302 214 A HA 0.582 4.902 4.320 0.000 0.000 0.285 214 A C 0.345 177.904 177.584 -0.041 0.000 1.105 214 A CA -0.588 51.443 52.037 -0.011 0.000 0.816 214 A CB 0.648 19.653 19.000 0.008 0.000 1.067 214 A HN 0.530 nan 8.150 nan 0.000 0.489 215 L N 2.515 123.737 121.223 -0.001 0.000 2.397 215 L HA 0.341 4.681 4.340 0.000 0.000 0.271 215 L C 1.075 177.864 176.870 -0.136 0.000 1.148 215 L CA -0.046 54.753 54.840 -0.067 0.000 0.825 215 L CB 0.040 42.096 42.059 -0.006 0.000 1.117 215 L HN 0.786 nan 8.230 nan 0.000 0.456 216 F N 2.117 121.947 119.950 -0.200 0.000 2.154 216 F HA 0.000 4.527 4.527 0.000 0.000 0.301 216 F C 1.632 177.306 175.800 -0.210 0.000 1.087 216 F CA 1.214 59.097 58.000 -0.195 0.000 1.274 216 F CB -1.377 37.489 39.000 -0.224 0.000 1.009 216 F HN 0.498 nan 8.300 nan 0.000 0.485 217 G N -2.000 106.105 108.800 -1.158 0.000 2.848 217 G HA2 0.144 4.104 3.960 0.000 0.000 0.208 217 G HA3 0.144 4.104 3.960 0.000 0.000 0.208 217 G C 0.016 174.220 174.900 -1.159 0.000 1.152 217 G CA 0.532 44.992 45.100 -1.068 0.000 0.789 217 G HN 0.487 nan 8.290 nan 0.000 0.531 218 Y N -1.184 118.986 120.300 -0.217 0.000 3.118 218 Y HA 0.658 5.208 4.550 0.000 0.000 0.255 218 Y C 1.107 176.972 175.900 -0.059 0.000 2.080 218 Y CA -0.053 57.988 58.100 -0.098 0.000 0.883 218 Y CB 0.375 38.794 38.460 -0.067 0.000 1.413 218 Y HN 0.283 nan 8.280 nan 0.000 0.559 219 G N -0.497 108.410 108.800 0.180 0.000 2.260 219 G HA2 0.018 3.978 3.960 0.000 0.000 0.250 219 G HA3 0.018 3.978 3.960 0.000 0.000 0.250 219 G C -0.652 174.300 174.900 0.086 0.000 1.340 219 G CA -0.223 44.924 45.100 0.078 0.000 1.056 219 G HN 0.485 nan 8.290 nan 0.000 0.471 220 L N 0.090 121.335 121.223 0.037 0.000 2.022 220 L HA 0.493 4.833 4.340 0.000 0.000 0.204 220 L C 1.039 177.942 176.870 0.055 0.000 1.076 220 L CA 1.446 56.309 54.840 0.040 0.000 0.749 220 L CB -0.381 41.676 42.059 -0.003 0.000 0.903 220 L HN 0.519 nan 8.230 nan 0.000 0.439 221 I N 0.334 120.894 120.570 -0.017 0.000 2.474 221 I HA 0.387 4.557 4.170 0.000 0.000 0.294 221 I C -0.474 175.579 176.117 -0.107 0.000 1.005 221 I CA -0.317 60.955 61.300 -0.047 0.000 1.113 221 I CB 1.282 39.162 38.000 -0.200 0.000 1.289 221 I HN 0.276 nan 8.210 nan 0.000 0.436 222 Q N 3.842 123.593 119.800 -0.081 0.000 2.304 222 Q HA 0.527 4.867 4.340 0.000 0.000 0.270 222 Q C -0.949 174.838 176.000 -0.355 0.000 1.035 222 Q CA -0.539 55.127 55.803 -0.228 0.000 0.781 222 Q CB 2.073 30.720 28.738 -0.151 0.000 1.261 222 Q HN 0.814 nan 8.270 nan 0.000 0.444 223 T N 0.933 115.215 114.554 -0.454 0.000 2.794 223 T HA 0.456 4.806 4.350 0.000 0.000 0.280 223 T C -0.347 174.039 174.700 -0.524 0.000 0.987 223 T CA -0.234 61.668 62.100 -0.330 0.000 0.993 223 T CB 0.743 69.525 68.868 -0.144 0.000 0.939 223 T HN 0.619 nan 8.240 nan 0.000 0.449 224 Y N 2.308 122.596 120.300 -0.020 0.000 2.678 224 Y HA 0.556 5.106 4.550 -0.000 0.000 0.274 224 Y C 1.574 177.347 175.900 -0.212 0.000 1.114 224 Y CA -0.080 57.963 58.100 -0.095 0.000 1.274 224 Y CB 0.287 38.719 38.460 -0.047 0.000 1.438 224 Y HN 0.939 nan 8.280 nan 0.000 0.493 225 G N -0.039 108.733 108.800 -0.046 0.000 2.666 225 G HA2 0.706 4.666 3.960 0.000 0.000 0.303 225 G HA3 0.706 4.666 3.960 0.000 0.000 0.303 225 G C -1.536 173.258 174.900 -0.177 0.000 1.412 225 G CA -0.186 44.611 45.100 -0.505 0.000 0.979 225 G HN 0.344 nan 8.290 nan 0.000 0.507 226 A N 2.242 124.977 122.820 -0.143 0.000 2.594 226 A HA 0.736 5.056 4.320 0.000 0.000 0.296 226 A C -1.947 175.843 177.584 0.344 0.000 1.056 226 A CA -0.735 51.486 52.037 0.306 0.000 0.693 226 A CB 1.722 20.893 19.000 0.284 0.000 1.278 226 A HN 0.513 nan 8.150 nan 0.000 0.408 227 D N 1.325 121.977 120.400 0.420 0.000 2.863 227 D HA 0.410 5.050 4.640 0.000 0.000 0.245 227 D C -0.620 175.848 176.300 0.281 0.000 1.211 227 D CA -0.010 54.194 54.000 0.339 0.000 0.888 227 D CB 1.734 42.751 40.800 0.362 0.000 1.483 227 D HN 0.740 nan 8.370 nan 0.000 0.533 228 N N 2.073 120.944 118.700 0.284 0.000 2.681 228 N HA -0.161 4.579 4.740 0.000 0.000 0.259 228 N C -1.387 174.338 175.510 0.359 0.000 1.066 228 N CA 0.499 53.752 53.050 0.337 0.000 0.717 228 N CB -0.748 37.860 38.487 0.202 0.000 0.885 228 N HN 0.357 nan 8.380 nan 0.000 0.547 229 I N 0.798 121.501 120.570 0.220 0.000 2.530 229 I HA 0.457 4.627 4.170 0.000 0.000 0.297 229 I C 0.084 175.904 176.117 -0.494 0.000 1.011 229 I CA -0.983 60.209 61.300 -0.180 0.000 1.107 229 I CB 1.456 39.264 38.000 -0.319 0.000 1.285 229 I HN 0.227 nan 8.210 nan 0.000 0.436 230 L N 6.405 127.036 121.223 -0.988 0.000 2.305 230 L HA 0.592 4.932 4.340 0.000 0.000 0.284 230 L C -1.516 174.879 176.870 -0.792 0.000 1.013 230 L CA 0.074 54.272 54.840 -1.070 0.000 0.819 230 L CB 0.923 41.952 42.059 -1.716 0.000 1.227 230 L HN 0.222 nan 8.230 nan 0.000 0.417 231 F N 5.153 124.954 119.950 -0.248 0.000 2.411 231 F HA 0.676 5.203 4.527 0.000 0.000 0.352 231 F C 0.273 175.999 175.800 -0.123 0.000 1.123 231 F CA -0.380 57.528 58.000 -0.153 0.000 1.044 231 F CB 1.350 40.289 39.000 -0.102 0.000 1.135 231 F HN 0.469 nan 8.300 nan 0.000 0.461 232 R N 2.651 123.172 120.500 0.035 0.000 2.604 232 R HA 0.351 4.691 4.340 0.000 0.000 0.281 232 R C -0.761 175.542 176.300 0.005 0.000 1.020 232 R CA -0.715 55.396 56.100 0.018 0.000 0.899 232 R CB 1.188 31.477 30.300 -0.018 0.000 1.205 232 R HN 0.638 nan 8.270 nan 0.000 0.450 233 N N 3.015 121.722 118.700 0.012 0.000 2.671 233 N HA -0.172 4.568 4.740 0.000 0.000 0.261 233 N C -1.867 173.636 175.510 -0.012 0.000 1.053 233 N CA 0.841 53.890 53.050 -0.002 0.000 0.732 233 N CB -0.595 37.885 38.487 -0.011 0.000 0.887 233 N HN 0.523 nan 8.380 nan 0.000 0.546 234 L N 1.556 122.781 121.223 0.003 0.000 2.365 234 L HA 0.488 4.828 4.340 0.000 0.000 0.273 234 L C 0.179 177.083 176.870 0.057 0.000 1.000 234 L CA -0.814 54.028 54.840 0.002 0.000 0.819 234 L CB 2.118 44.176 42.059 -0.002 0.000 1.284 234 L HN 0.370 nan 8.230 nan 0.000 0.418 235 H N 1.629 120.656 119.070 -0.071 0.000 2.877 235 H HA 0.434 4.990 4.556 -0.000 0.000 0.347 235 H C -1.578 173.714 175.328 -0.061 0.000 1.042 235 H CA -0.364 55.649 56.048 -0.059 0.000 1.276 235 H CB 2.140 31.871 29.762 -0.052 0.000 1.681 235 H HN 0.553 nan 8.280 nan 0.000 0.521 236 S N 3.777 119.604 115.700 0.212 0.000 2.502 236 S HA 0.136 4.606 4.470 0.000 0.000 0.304 236 S C -0.883 173.730 174.600 0.022 0.000 1.097 236 S CA -0.827 57.383 58.200 0.018 0.000 1.045 236 S CB 1.576 64.784 63.200 0.014 0.000 1.019 236 S HN 0.788 nan 8.310 nan 0.000 0.481 237 E N 3.383 123.521 120.200 -0.104 0.000 2.046 237 E HA 0.528 4.878 4.350 0.000 0.000 0.279 237 E C 0.077 176.643 176.600 -0.058 0.000 0.989 237 E CA -0.051 56.303 56.400 -0.076 0.000 0.798 237 E CB 0.242 29.860 29.700 -0.137 0.000 1.086 237 E HN 1.084 nan 8.360 nan 0.000 0.399 238 G N 2.743 111.523 108.800 -0.034 0.000 2.675 238 G HA2 0.195 4.155 3.960 0.000 0.000 0.686 238 G HA3 0.195 4.155 3.960 0.000 0.000 0.686 238 G C 0.458 175.349 174.900 -0.016 0.000 1.215 238 G CA -0.644 44.431 45.100 -0.042 0.000 0.777 238 G HN 1.186 nan 8.290 nan 0.000 0.638 239 G N -0.144 108.655 108.800 -0.002 0.000 2.566 239 G HA2 0.033 3.993 3.960 0.000 0.000 0.280 239 G HA3 0.033 3.993 3.960 0.000 0.000 0.280 239 G C 0.231 175.122 174.900 -0.014 0.000 1.225 239 G CA 0.688 45.784 45.100 -0.007 0.000 0.966 239 G HN 1.807 nan 8.290 nan 0.000 0.560 240 I N 1.072 121.624 120.570 -0.030 0.000 2.498 240 I HA 0.554 4.724 4.170 0.000 0.000 0.290 240 I C 1.282 177.365 176.117 -0.056 0.000 1.032 240 I CA -0.295 60.975 61.300 -0.050 0.000 1.073 240 I CB 1.880 39.833 38.000 -0.078 0.000 1.251 240 I HN 0.847 nan 8.210 nan 0.000 0.426 241 A N 5.765 128.549 122.820 -0.059 0.000 1.855 241 A HA 0.000 4.320 4.320 0.000 0.000 0.215 241 A C 0.776 178.279 177.584 -0.135 0.000 1.191 241 A CA 1.395 53.395 52.037 -0.062 0.000 0.613 241 A CB -0.032 18.947 19.000 -0.036 0.000 0.829 241 A HN 0.501 nan 8.150 nan 0.000 0.442 242 L N 0.067 121.168 121.223 -0.204 0.000 2.356 242 L HA 0.421 4.761 4.340 0.000 0.000 0.264 242 L C 0.025 176.682 176.870 -0.355 0.000 1.029 242 L CA -0.368 54.265 54.840 -0.344 0.000 0.897 242 L CB 0.763 42.578 42.059 -0.407 0.000 1.256 242 L HN 0.297 nan 8.230 nan 0.000 0.444 243 R N 5.212 125.531 120.500 -0.302 0.000 2.391 243 R HA 0.359 4.699 4.340 0.000 0.000 0.310 243 R C -0.562 175.556 176.300 -0.303 0.000 1.174 243 R CA -0.257 55.686 56.100 -0.261 0.000 1.118 243 R CB 0.321 30.520 30.300 -0.169 0.000 1.134 243 R HN 0.672 nan 8.270 nan 0.000 0.524 244 M N 3.671 123.064 119.600 -0.346 0.000 3.561 244 M HA 0.102 4.582 4.480 0.000 0.000 0.230 244 M C -0.282 175.988 176.300 -0.050 0.000 1.387 244 M CA 0.379 55.533 55.300 -0.242 0.000 1.570 244 M CB 0.383 32.782 32.600 -0.336 0.000 1.057 244 M HN 0.389 nan 8.290 nan 0.000 0.607 245 E N 1.848 121.977 120.200 -0.119 0.000 2.173 245 E HA 0.137 4.487 4.350 0.000 0.000 0.249 245 E C -0.224 176.272 176.600 -0.174 0.000 0.923 245 E CA -0.362 56.022 56.400 -0.026 0.000 0.754 245 E CB 0.810 30.513 29.700 0.006 0.000 1.177 245 E HN 0.383 nan 8.360 nan 0.000 0.430 246 T N 1.682 116.143 114.554 -0.156 0.000 3.455 246 T HA 0.126 4.476 4.350 0.000 0.000 0.286 246 T C -0.058 174.407 174.700 -0.392 0.000 1.157 246 T CA -0.711 61.252 62.100 -0.229 0.000 1.090 246 T CB -0.010 68.686 68.868 -0.287 0.000 1.112 246 T HN 0.403 nan 8.240 nan 0.000 0.779 247 D N 0.296 120.556 120.400 -0.234 0.000 2.571 247 D HA 0.064 4.704 4.640 0.000 0.000 0.239 247 D C 0.113 176.479 176.300 0.110 0.000 1.267 247 D CA -0.657 53.130 54.000 -0.356 0.000 0.823 247 D CB -0.248 39.999 40.800 -0.921 0.000 1.056 247 D HN 0.379 nan 8.370 nan 0.000 0.494 248 N N 1.669 120.476 118.700 0.178 0.000 2.452 248 N HA 0.013 4.753 4.740 0.000 0.000 0.266 248 N C 1.342 176.964 175.510 0.186 0.000 1.209 248 N CA -0.088 52.975 53.050 0.023 0.000 0.929 248 N CB 0.936 39.273 38.487 -0.249 0.000 1.063 248 N HN 0.149 nan 8.380 nan 0.000 0.472 249 L N 3.831 125.116 121.223 0.104 0.000 2.081 249 L HA -0.235 4.105 4.340 0.000 0.000 0.212 249 L C 2.199 179.064 176.870 -0.008 0.000 1.080 249 L CA 1.017 55.870 54.840 0.022 0.000 0.754 249 L CB -0.282 41.781 42.059 0.006 0.000 0.893 249 L HN 0.591 nan 8.230 nan 0.000 0.433 250 L N -0.829 120.418 121.223 0.040 0.000 2.079 250 L HA -0.264 4.076 4.340 0.000 0.000 0.210 250 L C 2.695 179.657 176.870 0.153 0.000 1.081 250 L CA 1.467 56.370 54.840 0.105 0.000 0.752 250 L CB -0.353 41.718 42.059 0.020 0.000 0.896 250 L HN 0.357 nan 8.230 nan 0.000 0.433 251 M N -0.851 118.823 119.600 0.122 0.000 2.296 251 M HA -0.208 4.272 4.480 0.000 0.000 0.265 251 M C 2.270 178.640 176.300 0.115 0.000 1.064 251 M CA 1.451 56.850 55.300 0.165 0.000 1.109 251 M CB -0.340 32.389 32.600 0.215 0.000 1.396 251 M HN 0.169 nan 8.290 nan 0.000 0.430 252 K N 0.658 120.953 120.400 -0.175 0.000 2.062 252 K HA -0.106 4.214 4.320 0.000 0.000 0.205 252 K C 1.644 178.062 176.600 -0.303 0.000 1.051 252 K CA 1.168 57.065 56.287 -0.650 0.000 0.941 252 K CB 0.111 31.857 32.500 -1.258 0.000 0.719 252 K HN 0.273 nan 8.250 nan 0.000 0.440 253 N N 0.040 118.631 118.700 -0.181 0.000 2.142 253 N HA -0.161 4.579 4.740 0.000 0.000 0.186 253 N C 1.580 176.999 175.510 -0.151 0.000 1.023 253 N CA 1.372 54.324 53.050 -0.163 0.000 0.852 253 N CB -0.352 38.058 38.487 -0.128 0.000 0.998 253 N HN 0.277 nan 8.380 nan 0.000 0.424 254 Y N 0.624 120.885 120.300 -0.065 0.000 2.517 254 Y HA 0.147 4.697 4.550 0.000 0.000 0.281 254 Y C 0.479 176.375 175.900 -0.008 0.000 1.125 254 Y CA 0.134 58.221 58.100 -0.022 0.000 1.283 254 Y CB 0.088 38.554 38.460 0.009 0.000 1.042 254 Y HN -0.089 nan 8.280 nan 0.000 0.547 255 K N 1.007 121.474 120.400 0.113 0.000 3.096 255 K HA -0.252 4.068 4.320 0.000 0.000 0.266 255 K C -0.762 175.908 176.600 0.118 0.000 1.043 255 K CA 0.567 56.903 56.287 0.081 0.000 0.758 255 K CB -1.750 30.774 32.500 0.041 0.000 1.260 255 K HN 0.471 nan 8.250 nan 0.000 0.481 256 Q N -1.029 118.857 119.800 0.143 0.000 2.416 256 Q HA 0.703 5.043 4.340 0.000 0.000 0.281 256 Q C 0.294 176.268 176.000 -0.044 0.000 1.067 256 Q CA -0.530 55.361 55.803 0.146 0.000 0.809 256 Q CB 2.772 31.674 28.738 0.274 0.000 1.418 256 Q HN 0.296 nan 8.270 nan 0.000 0.411 257 G N 0.008 108.566 108.800 -0.403 0.000 2.295 257 G HA2 0.358 4.318 3.960 0.000 0.000 0.195 257 G HA3 0.358 4.318 3.960 0.000 0.000 0.195 257 G C -0.096 174.341 174.900 -0.772 0.000 1.269 257 G CA -0.115 44.343 45.100 -1.070 0.000 1.170 257 G HN 1.453 nan 8.290 nan 0.000 0.511 258 G N -1.150 107.306 108.800 -0.573 0.000 2.796 258 G HA2 0.419 4.379 3.960 0.000 0.000 0.571 258 G HA3 0.419 4.379 3.960 0.000 0.000 0.571 258 G C -0.046 174.641 174.900 -0.356 0.000 1.370 258 G CA 0.278 45.145 45.100 -0.388 0.000 0.856 258 G HN 2.376 nan 8.290 nan 0.000 0.538 259 I N -2.569 117.887 120.570 -0.190 0.000 2.569 259 I HA 0.976 5.146 4.170 0.000 0.000 0.296 259 I C -0.130 176.015 176.117 0.047 0.000 1.028 259 I CA -1.335 59.948 61.300 -0.029 0.000 1.082 259 I CB 2.230 40.274 38.000 0.074 0.000 1.264 259 I HN 0.770 nan 8.210 nan 0.000 0.429 260 R N 3.273 123.846 120.500 0.121 0.000 2.698 260 R HA 0.433 4.773 4.340 0.000 0.000 0.275 260 R C -0.909 175.495 176.300 0.174 0.000 1.001 260 R CA -0.956 55.226 56.100 0.136 0.000 0.896 260 R CB 1.448 31.828 30.300 0.133 0.000 1.218 260 R HN 0.811 nan 8.270 nan 0.000 0.462 261 N N 1.606 120.393 118.700 0.144 0.000 2.696 261 N HA -0.179 4.561 4.740 0.000 0.000 0.256 261 N C -0.861 174.787 175.510 0.229 0.000 1.031 261 N CA 0.899 54.053 53.050 0.174 0.000 0.730 261 N CB -0.744 37.899 38.487 0.259 0.000 0.894 261 N HN 0.367 nan 8.380 nan 0.000 0.544 262 I N 0.629 121.245 120.570 0.077 0.000 2.392 262 I HA 0.448 4.618 4.170 0.000 0.000 0.295 262 I C 0.566 176.620 176.117 -0.105 0.000 0.985 262 I CA -0.303 61.087 61.300 0.151 0.000 1.221 262 I CB 0.675 38.807 38.000 0.219 0.000 1.366 262 I HN -0.062 nan 8.210 nan 0.000 0.467 263 F N 3.494 123.490 119.950 0.076 0.000 2.540 263 F HA 0.739 5.266 4.527 0.000 0.000 0.317 263 F C 0.193 175.988 175.800 -0.009 0.000 1.104 263 F CA -0.645 57.351 58.000 -0.007 0.000 0.913 263 F CB 2.123 40.973 39.000 -0.250 0.000 1.170 263 F HN 0.495 nan 8.300 nan 0.000 0.450 264 A N 2.067 125.020 122.820 0.221 0.000 2.449 264 A HA 0.705 5.025 4.320 0.000 0.000 0.302 264 A C -1.986 175.711 177.584 0.189 0.000 1.048 264 A CA -0.554 51.596 52.037 0.189 0.000 0.708 264 A CB 1.836 20.921 19.000 0.142 0.000 1.274 264 A HN 0.687 nan 8.150 nan 0.000 0.410 265 D N 0.879 121.368 120.400 0.149 0.000 2.990 265 D HA 0.452 5.092 4.640 0.000 0.000 0.227 265 D C -0.475 175.876 176.300 0.085 0.000 1.249 265 D CA 0.189 54.276 54.000 0.145 0.000 0.891 265 D CB 0.928 41.843 40.800 0.192 0.000 1.647 265 D HN 0.634 nan 8.370 nan 0.000 0.530 266 N N 3.411 122.151 118.700 0.066 0.000 2.648 266 N HA -0.134 4.606 4.740 0.000 0.000 0.265 266 N C -1.498 174.018 175.510 0.009 0.000 1.100 266 N CA 0.420 53.487 53.050 0.029 0.000 0.715 266 N CB -0.776 37.725 38.487 0.023 0.000 0.881 266 N HN 0.406 nan 8.380 nan 0.000 0.548 267 I N 2.127 122.697 120.570 0.000 0.000 2.378 267 I HA 0.424 4.594 4.170 0.000 0.000 0.291 267 I C 0.808 176.891 176.117 -0.057 0.000 0.992 267 I CA -0.229 61.056 61.300 -0.025 0.000 1.154 267 I CB 1.482 39.461 38.000 -0.034 0.000 1.315 267 I HN 0.227 nan 8.210 nan 0.000 0.448 268 R N 4.483 124.931 120.500 -0.086 0.000 2.744 268 R HA 0.755 5.095 4.340 0.000 0.000 0.279 268 R C -0.943 175.295 176.300 -0.104 0.000 0.977 268 R CA -0.629 55.362 56.100 -0.183 0.000 0.906 268 R CB 2.525 32.562 30.300 -0.439 0.000 1.197 268 R HN 0.825 nan 8.270 nan 0.000 0.463 269 c N -0.754 117.790 118.600 -0.093 0.000 2.634 269 c HA 0.888 5.458 4.570 0.000 0.000 0.313 269 c C -0.514 173.604 174.090 0.047 0.000 1.198 269 c CA -0.649 55.698 56.329 0.030 0.000 1.605 269 c CB 1.722 44.234 42.510 0.002 0.000 2.196 269 c HN 0.727 nan 8.230 nan 0.000 0.486 270 S N 1.604 117.387 115.700 0.138 0.000 2.572 270 S HA 0.562 5.032 4.470 0.000 0.000 0.274 270 S C -0.739 173.885 174.600 0.039 0.000 1.150 270 S CA -0.763 57.504 58.200 0.112 0.000 0.944 270 S CB 1.296 64.650 63.200 0.256 0.000 1.071 270 S HN 0.945 nan 8.310 nan 0.000 0.479 271 K N 0.540 120.937 120.400 -0.005 0.000 3.077 271 K HA -0.210 4.110 4.320 0.000 0.000 0.264 271 K C 0.479 177.063 176.600 -0.027 0.000 1.008 271 K CA 0.831 57.100 56.287 -0.029 0.000 0.740 271 K CB -1.657 30.821 32.500 -0.037 0.000 1.273 271 K HN 0.791 nan 8.250 nan 0.000 0.477 272 G N -0.670 108.122 108.800 -0.013 0.000 3.243 272 G HA2 0.563 4.523 3.960 0.000 0.000 0.248 272 G HA3 0.563 4.523 3.960 0.000 0.000 0.248 272 G C 0.580 175.480 174.900 0.001 0.000 1.267 272 G CA -0.858 44.238 45.100 -0.006 0.000 0.906 272 G HN 0.032 nan 8.290 nan 0.000 0.592 273 L N -0.107 121.120 121.223 0.007 0.000 2.084 273 L HA 0.474 4.814 4.340 0.000 0.000 0.202 273 L C 1.259 178.126 176.870 -0.005 0.000 1.074 273 L CA 1.417 56.261 54.840 0.007 0.000 0.757 273 L CB -0.194 41.874 42.059 0.015 0.000 0.918 273 L HN 0.664 nan 8.230 nan 0.000 0.444 274 A N -2.192 120.619 122.820 -0.015 0.000 2.586 274 A HA 0.654 4.974 4.320 0.000 0.000 0.291 274 A C -0.001 177.560 177.584 -0.038 0.000 1.062 274 A CA 0.032 52.055 52.037 -0.024 0.000 0.666 274 A CB 0.525 19.505 19.000 -0.032 0.000 1.281 274 A HN 0.011 nan 8.150 nan 0.000 0.421 275 A N -0.178 122.617 122.820 -0.043 0.000 1.903 275 A HA 0.494 4.814 4.320 0.000 0.000 0.213 275 A C 0.598 178.121 177.584 -0.102 0.000 1.185 275 A CA 1.718 53.722 52.037 -0.056 0.000 0.628 275 A CB -0.209 18.761 19.000 -0.049 0.000 0.830 275 A HN 1.406 nan 8.150 nan 0.000 0.446 276 V N 0.105 119.952 119.914 -0.113 0.000 2.588 276 V HA 0.574 4.694 4.120 0.000 0.000 0.304 276 V C -0.519 175.439 176.094 -0.227 0.000 1.042 276 V CA -0.231 61.941 62.300 -0.212 0.000 0.877 276 V CB 1.500 33.218 31.823 -0.176 0.000 0.996 276 V HN 0.575 nan 8.190 nan 0.000 0.425 277 M N 4.985 124.361 119.600 -0.374 0.000 2.386 277 M HA 0.697 5.177 4.480 0.000 0.000 0.293 277 M C -2.309 173.714 176.300 -0.461 0.000 1.120 277 M CA -0.326 54.818 55.300 -0.261 0.000 0.909 277 M CB 2.169 34.693 32.600 -0.127 0.000 1.661 277 M HN 0.512 nan 8.290 nan 0.000 0.452 278 F N 2.305 122.194 119.950 -0.102 0.000 2.449 278 F HA 0.730 5.257 4.527 0.000 0.000 0.342 278 F C 0.584 176.462 175.800 0.129 0.000 1.127 278 F CA -0.641 57.273 58.000 -0.143 0.000 0.975 278 F CB 2.291 41.073 39.000 -0.364 0.000 1.146 278 F HN 0.664 nan 8.300 nan 0.000 0.444 279 G N 4.223 113.259 108.800 0.393 0.000 3.025 279 G HA2 0.292 4.252 3.960 0.000 0.000 0.305 279 G HA3 0.292 4.252 3.960 0.000 0.000 0.305 279 G C -2.363 172.762 174.900 0.374 0.000 1.568 279 G CA -1.084 44.241 45.100 0.375 0.000 0.916 279 G HN 0.345 nan 8.290 nan 0.000 0.502 280 P HA -0.131 nan 4.420 nan 0.000 0.229 280 P C 1.051 178.233 177.300 -0.197 0.000 1.160 280 P CA 0.714 63.737 63.100 -0.128 0.000 0.777 280 P CB 0.422 31.866 31.700 -0.426 0.000 0.814 281 H N -0.314 118.590 119.070 -0.277 0.000 1.452 281 H HA -0.262 4.294 4.556 0.000 0.000 0.090 281 H C 1.196 176.155 175.328 -0.615 0.000 0.670 281 H CA 2.212 57.873 56.048 -0.644 0.000 1.901 281 H CB -2.108 27.248 29.762 -0.676 0.000 2.257 281 H HN 0.295 nan 8.280 nan 0.000 0.961 282 F N 0.539 120.364 119.950 -0.207 0.000 2.721 282 F HA 0.403 4.930 4.527 0.000 0.000 0.301 282 F C 0.940 176.660 175.800 -0.133 0.000 1.096 282 F CA -0.168 57.722 58.000 -0.183 0.000 1.308 282 F CB 0.198 39.104 39.000 -0.157 0.000 1.086 282 F HN 0.079 nan 8.300 nan 0.000 0.587 283 M N 2.712 122.031 119.600 -0.469 0.000 2.216 283 M HA 0.255 4.735 4.480 0.000 0.000 0.356 283 M C -0.171 175.954 176.300 -0.292 0.000 1.205 283 M CA -0.653 54.476 55.300 -0.285 0.000 1.122 283 M CB 0.872 33.199 32.600 -0.454 0.000 1.571 283 M HN 0.145 nan 8.290 nan 0.000 0.464 284 K N 4.785 125.072 120.400 -0.188 0.000 2.250 284 K HA 0.256 4.576 4.320 0.000 0.000 0.280 284 K C -0.953 175.485 176.600 -0.270 0.000 1.098 284 K CA -0.299 55.866 56.287 -0.203 0.000 0.916 284 K CB 0.119 32.570 32.500 -0.082 0.000 1.209 284 K HN 0.763 nan 8.250 nan 0.000 0.461 285 N N 1.847 120.271 118.700 -0.460 0.000 2.478 285 N HA 0.278 5.018 4.740 0.000 0.000 0.275 285 N C 0.235 175.621 175.510 -0.206 0.000 1.221 285 N CA -0.455 52.332 53.050 -0.439 0.000 0.979 285 N CB 1.624 39.556 38.487 -0.924 0.000 1.202 285 N HN 0.678 nan 8.380 nan 0.000 0.564 286 G N -0.476 108.292 108.800 -0.053 0.000 2.773 286 G HA2 0.167 4.127 3.960 0.000 0.000 0.186 286 G HA3 0.167 4.127 3.960 0.000 0.000 0.186 286 G C -0.610 174.370 174.900 0.133 0.000 1.411 286 G CA -0.208 44.919 45.100 0.046 0.000 1.054 286 G HN 0.425 nan 8.290 nan 0.000 0.579 287 D N -0.287 120.178 120.400 0.108 0.000 2.304 287 D HA 0.487 5.127 4.640 0.000 0.000 0.247 287 D C -0.304 176.034 176.300 0.064 0.000 1.089 287 D CA 0.156 54.208 54.000 0.087 0.000 0.910 287 D CB 1.940 42.767 40.800 0.045 0.000 1.199 287 D HN 0.048 nan 8.370 nan 0.000 0.426 288 V N 1.508 121.446 119.914 0.040 0.000 2.733 288 V HA 0.307 4.427 4.120 0.000 0.000 0.306 288 V C -0.538 175.535 176.094 -0.035 0.000 1.084 288 V CA -0.861 61.447 62.300 0.014 0.000 0.905 288 V CB 2.088 34.039 31.823 0.212 0.000 1.010 288 V HN 0.445 nan 8.190 nan 0.000 0.424 289 Q N 3.020 122.732 119.800 -0.147 0.000 2.321 289 Q HA 0.795 5.135 4.340 0.000 0.000 0.270 289 Q C -2.057 174.029 176.000 0.143 0.000 1.032 289 Q CA -0.445 55.369 55.803 0.018 0.000 0.784 289 Q CB 2.379 31.105 28.738 -0.021 0.000 1.264 289 Q HN 0.603 nan 8.270 nan 0.000 0.448 290 V N 2.895 122.956 119.914 0.245 0.000 2.656 290 V HA 0.625 4.745 4.120 0.000 0.000 0.307 290 V C -0.356 175.926 176.094 0.314 0.000 1.051 290 V CA -0.592 61.851 62.300 0.239 0.000 0.893 290 V CB 1.897 33.832 31.823 0.188 0.000 0.999 290 V HN 0.950 nan 8.190 nan 0.000 0.426 291 T N 0.424 115.136 114.554 0.263 0.000 2.893 291 T HA 0.625 4.975 4.350 0.000 0.000 0.293 291 T C -0.251 174.546 174.700 0.161 0.000 1.027 291 T CA -0.713 61.537 62.100 0.249 0.000 0.988 291 T CB 1.471 70.454 68.868 0.191 0.000 1.043 291 T HN 0.871 nan 8.240 nan 0.000 0.461 292 N N 0.844 119.629 118.700 0.141 0.000 2.573 292 N HA -0.141 4.599 4.740 0.000 0.000 0.275 292 N C -1.107 174.439 175.510 0.060 0.000 1.208 292 N CA 0.391 53.493 53.050 0.087 0.000 0.688 292 N CB -1.252 37.274 38.487 0.064 0.000 0.882 292 N HN 0.730 nan 8.380 nan 0.000 0.548 293 V N 1.871 121.818 119.914 0.056 0.000 2.459 293 V HA 0.785 4.905 4.120 0.000 0.000 0.295 293 V C 0.337 176.435 176.094 0.006 0.000 1.029 293 V CA -0.079 62.236 62.300 0.024 0.000 0.874 293 V CB 1.805 33.648 31.823 0.032 0.000 0.985 293 V HN 0.710 nan 8.190 nan 0.000 0.438 294 S N 2.731 118.416 115.700 -0.025 0.000 2.546 294 S HA 0.888 5.358 4.470 0.000 0.000 0.274 294 S C -0.632 173.936 174.600 -0.054 0.000 1.121 294 S CA -0.557 57.625 58.200 -0.031 0.000 0.887 294 S CB 2.141 65.314 63.200 -0.044 0.000 1.094 294 S HN 1.056 nan 8.310 nan 0.000 0.474 295 S N 0.556 116.243 115.700 -0.022 0.000 2.549 295 S HA 0.830 5.300 4.470 0.000 0.000 0.280 295 S C -1.260 173.336 174.600 -0.006 0.000 1.109 295 S CA -0.819 57.368 58.200 -0.020 0.000 0.905 295 S CB 1.472 64.678 63.200 0.010 0.000 1.081 295 S HN 1.046 nan 8.310 nan 0.000 0.477 296 V N 2.077 121.979 119.914 -0.021 0.000 2.447 296 V HA 0.673 4.793 4.120 0.000 0.000 0.292 296 V C 0.452 176.511 176.094 -0.057 0.000 1.021 296 V CA -0.097 62.187 62.300 -0.027 0.000 0.850 296 V CB 0.717 32.529 31.823 -0.018 0.000 1.005 296 V HN 1.423 nan 8.190 nan 0.000 0.426 297 S N 2.540 118.163 115.700 -0.128 0.000 3.682 297 S HA -0.173 4.297 4.470 0.000 0.000 0.354 297 S C 0.098 174.626 174.600 -0.119 0.000 1.034 297 S CA 0.773 58.851 58.200 -0.204 0.000 1.084 297 S CB -1.076 62.020 63.200 -0.174 0.000 0.903 297 S HN 0.900 nan 8.310 nan 0.000 0.470 298 c N -0.182 118.377 118.600 -0.068 0.000 2.505 298 c HA 0.766 5.336 4.570 0.000 0.000 0.358 298 c C 2.357 176.443 174.090 -0.006 0.000 1.226 298 c CA -0.304 56.009 56.329 -0.026 0.000 1.900 298 c CB 0.774 43.281 42.510 -0.003 0.000 2.306 298 c HN 0.719 nan 8.230 nan 0.000 0.512 299 G N 0.861 109.663 108.800 0.004 0.000 2.476 299 G HA2 0.115 4.075 3.960 0.000 0.000 0.218 299 G HA3 0.115 4.075 3.960 0.000 0.000 0.218 299 G C 0.446 175.367 174.900 0.035 0.000 1.164 299 G CA 1.679 46.786 45.100 0.012 0.000 0.768 299 G HN 1.101 nan 8.290 nan 0.000 0.560 300 S N -3.122 112.594 115.700 0.026 0.000 2.615 300 S HA 0.674 5.144 4.470 0.000 0.000 0.269 300 S C 0.534 175.146 174.600 0.019 0.000 1.161 300 S CA 0.284 58.504 58.200 0.033 0.000 0.817 300 S CB 1.261 64.450 63.200 -0.019 0.000 1.131 300 S HN 0.758 nan 8.310 nan 0.000 0.467 301 A N 0.387 123.216 122.820 0.015 0.000 1.903 301 A HA 0.573 4.893 4.320 0.000 0.000 0.213 301 A C 0.580 178.158 177.584 -0.009 0.000 1.185 301 A CA 1.054 53.093 52.037 0.004 0.000 0.628 301 A CB -0.452 18.553 19.000 0.008 0.000 0.830 301 A HN 1.024 nan 8.150 nan 0.000 0.446 302 V N -0.170 119.739 119.914 -0.009 0.000 2.604 302 V HA 0.576 4.696 4.120 0.000 0.000 0.305 302 V C -0.268 175.827 176.094 0.002 0.000 1.043 302 V CA -0.791 61.515 62.300 0.010 0.000 0.888 302 V CB 1.676 33.517 31.823 0.031 0.000 0.995 302 V HN 0.526 nan 8.190 nan 0.000 0.429 303 R N 2.584 123.104 120.500 0.032 0.000 2.574 303 R HA 0.699 5.039 4.340 0.000 0.000 0.288 303 R C -1.058 175.307 176.300 0.109 0.000 1.004 303 R CA -0.234 55.882 56.100 0.025 0.000 0.895 303 R CB 2.101 32.401 30.300 -0.001 0.000 1.191 303 R HN 0.857 nan 8.270 nan 0.000 0.444 304 S N 2.457 118.201 115.700 0.074 0.000 2.605 304 S HA 0.449 4.919 4.470 0.000 0.000 0.308 304 S C -1.151 173.504 174.600 0.091 0.000 1.113 304 S CA -1.055 57.227 58.200 0.136 0.000 1.049 304 S CB 1.924 65.120 63.200 -0.007 0.000 1.001 304 S HN 0.524 nan 8.310 nan 0.000 0.480 305 D N 1.748 122.268 120.400 0.200 0.000 2.217 305 D HA 0.477 5.117 4.640 0.000 0.000 0.248 305 D C 0.031 176.484 176.300 0.255 0.000 1.008 305 D CA -0.282 53.814 54.000 0.161 0.000 0.914 305 D CB 1.870 42.762 40.800 0.152 0.000 1.182 305 D HN 0.530 nan 8.370 nan 0.000 0.451 306 S N 0.002 115.806 115.700 0.173 0.000 2.572 306 S HA 0.460 4.930 4.470 0.000 0.000 0.279 306 S C 0.557 175.368 174.600 0.353 0.000 1.341 306 S CA -0.560 57.780 58.200 0.233 0.000 1.043 306 S CB 0.405 63.683 63.200 0.130 0.000 0.887 306 S HN 0.423 nan 8.310 nan 0.000 0.516 307 G N 2.265 111.286 108.800 0.370 0.000 2.539 307 G HA2 0.557 4.517 3.960 0.000 0.000 0.258 307 G HA3 0.557 4.517 3.960 0.000 0.000 0.258 307 G C -0.767 174.301 174.900 0.280 0.000 1.202 307 G CA -0.521 44.721 45.100 0.235 0.000 0.851 307 G HN 0.809 nan 8.290 nan 0.000 0.556 308 F N -1.061 118.905 119.950 0.027 0.000 2.686 308 F HA 0.716 5.243 4.527 -0.000 0.000 0.311 308 F C -0.861 174.978 175.800 0.066 0.000 1.128 308 F CA -1.709 56.302 58.000 0.019 0.000 0.946 308 F CB 1.149 40.143 39.000 -0.010 0.000 1.336 308 F HN 0.474 nan 8.300 nan 0.000 0.457 309 V N 0.138 120.151 119.914 0.164 0.000 2.667 309 V HA 0.661 4.781 4.120 0.000 0.000 0.308 309 V C -0.881 175.325 176.094 0.188 0.000 1.048 309 V CA -0.767 61.580 62.300 0.079 0.000 0.928 309 V CB 1.578 33.404 31.823 0.006 0.000 1.004 309 V HN 0.889 nan 8.190 nan 0.000 0.444 310 E N 2.250 122.549 120.200 0.163 0.000 2.246 310 E HA 0.616 4.966 4.350 0.000 0.000 0.266 310 E C -1.692 175.032 176.600 0.208 0.000 0.880 310 E CA -0.634 55.914 56.400 0.247 0.000 0.762 310 E CB 2.083 32.053 29.700 0.451 0.000 1.180 310 E HN 0.624 nan 8.360 nan 0.000 0.416 311 L N 4.098 125.378 121.223 0.095 0.000 2.309 311 L HA 0.518 4.858 4.340 0.000 0.000 0.282 311 L C -0.783 176.234 176.870 0.245 0.000 1.036 311 L CA -0.748 54.108 54.840 0.027 0.000 0.806 311 L CB 0.607 42.534 42.059 -0.221 0.000 1.220 311 L HN 0.438 nan 8.230 nan 0.000 0.429 312 F N 0.126 120.034 119.950 -0.070 0.000 2.492 312 F HA 0.433 4.960 4.527 0.000 0.000 0.327 312 F C 0.823 176.635 175.800 0.021 0.000 1.079 312 F CA -0.933 57.061 58.000 -0.010 0.000 0.967 312 F CB 1.963 40.959 39.000 -0.005 0.000 1.169 312 F HN 0.476 nan 8.300 nan 0.000 0.472 336 c N 0.699 119.307 118.600 0.014 0.000 2.634 336 c HA 0.655 5.225 4.570 0.000 0.000 0.268 336 c C 1.644 175.740 174.090 0.009 0.000 1.322 336 c CA 0.905 57.242 56.329 0.013 0.000 1.737 336 c CB -0.432 42.091 42.510 0.022 0.000 1.976 336 c HN 0.773 nan 8.230 nan 0.000 0.547 337 A N 0.680 123.505 122.820 0.009 0.000 2.331 337 A HA 0.641 4.961 4.320 0.000 0.000 0.320 337 A C -0.430 177.153 177.584 -0.001 0.000 1.138 337 A CA -0.195 51.845 52.037 0.004 0.000 0.790 337 A CB 0.681 19.685 19.000 0.007 0.000 1.206 337 A HN 0.319 nan 8.150 nan 0.000 0.470 338 Q N 0.377 120.174 119.800 -0.006 0.000 2.237 338 Q HA 0.308 4.648 4.340 0.000 0.000 0.219 338 Q C -0.120 175.872 176.000 -0.013 0.000 0.999 338 Q CA -0.021 55.775 55.803 -0.012 0.000 0.959 338 Q CB 0.610 29.334 28.738 -0.024 0.000 1.173 338 Q HN 0.729 nan 8.270 nan 0.000 0.527 339 T N 3.628 118.174 114.554 -0.013 0.000 2.751 339 T HA 0.159 4.509 4.350 0.000 0.000 0.279 339 T C -1.830 172.859 174.700 -0.018 0.000 0.941 339 T CA -0.806 61.288 62.100 -0.011 0.000 1.192 339 T CB -0.299 68.567 68.868 -0.005 0.000 0.883 339 T HN 0.297 nan 8.240 nan 0.000 0.534 352 A N 2.273 125.002 122.820 -0.151 0.000 2.375 352 A HA 0.743 5.063 4.320 0.000 0.000 0.291 352 A C -0.126 177.456 177.584 -0.004 0.000 1.160 352 A CA -0.492 51.510 52.037 -0.058 0.000 0.747 352 A CB 0.673 19.648 19.000 -0.041 0.000 1.170 352 A HN 1.117 nan 8.150 nan 0.000 0.458 353 R N 2.450 122.962 120.500 0.019 0.000 2.491 353 R HA 0.429 4.769 4.340 0.000 0.000 0.283 353 R C -0.713 175.612 176.300 0.042 0.000 1.072 353 R CA -0.168 55.976 56.100 0.074 0.000 1.048 353 R CB 0.537 30.849 30.300 0.021 0.000 0.983 353 R HN 0.443 nan 8.270 nan 0.000 0.450 354 V N 4.667 124.619 119.914 0.063 0.000 2.530 354 V HA 0.054 4.174 4.120 0.000 0.000 0.282 354 V C 0.379 176.485 176.094 0.019 0.000 1.048 354 V CA -0.253 62.061 62.300 0.023 0.000 0.997 354 V CB 1.341 33.165 31.823 0.001 0.000 0.987 354 V HN 0.895 nan 8.190 nan 0.000 0.477 355 T N 4.278 118.834 114.554 0.004 0.000 2.946 355 T HA -0.015 4.335 4.350 0.000 0.000 0.311 355 T C 0.470 175.169 174.700 -0.001 0.000 1.063 355 T CA 0.106 62.206 62.100 0.000 0.000 1.139 355 T CB 0.218 69.086 68.868 0.001 0.000 0.994 355 T HN 0.723 nan 8.240 nan 0.000 0.547 356 Q N 3.019 122.821 119.800 0.004 0.000 2.815 356 Q HA 0.157 4.497 4.340 0.000 0.000 0.235 356 Q C -0.735 175.275 176.000 0.016 0.000 1.354 356 Q CA 0.596 56.406 55.803 0.012 0.000 0.953 356 Q CB -0.476 28.275 28.738 0.021 0.000 1.613 356 Q HN 0.470 nan 8.270 nan 0.000 0.572 357 K N 2.367 122.773 120.400 0.010 0.000 2.553 357 K HA 0.193 4.513 4.320 0.000 0.000 0.250 357 K C -0.690 175.932 176.600 0.037 0.000 0.953 357 K CA -0.755 55.549 56.287 0.027 0.000 0.800 357 K CB 1.524 34.036 32.500 0.021 0.000 1.243 357 K HN 0.137 nan 8.250 nan 0.000 0.435 358 D N 1.448 121.901 120.400 0.089 0.000 2.351 358 D HA -0.101 4.539 4.640 0.000 0.000 0.216 358 D C 1.387 177.763 176.300 0.128 0.000 0.968 358 D CA 0.852 54.949 54.000 0.163 0.000 0.899 358 D CB 0.194 41.113 40.800 0.199 0.000 0.907 358 D HN 0.626 nan 8.370 nan 0.000 0.514 359 A N -0.520 122.345 122.820 0.075 0.000 1.943 359 A HA -0.049 4.271 4.320 0.000 0.000 0.213 359 A C 2.257 179.870 177.584 0.049 0.000 1.181 359 A CA 0.426 52.501 52.037 0.062 0.000 0.653 359 A CB -0.476 18.552 19.000 0.046 0.000 0.833 359 A HN 0.336 nan 8.150 nan 0.000 0.451 360 c N -0.653 117.964 118.600 0.028 0.000 2.475 360 c HA 0.118 4.688 4.570 0.000 0.000 0.279 360 c C 2.572 176.653 174.090 -0.015 0.000 1.322 360 c CA 0.639 56.975 56.329 0.013 0.000 1.734 360 c CB -1.278 41.234 42.510 0.004 0.000 2.005 360 c HN 0.598 nan 8.230 nan 0.000 0.495 361 L N 0.499 121.678 121.223 -0.072 0.000 2.109 361 L HA -0.096 4.244 4.340 0.000 0.000 0.207 361 L C 2.200 179.017 176.870 -0.089 0.000 1.086 361 L CA 1.257 55.958 54.840 -0.232 0.000 0.760 361 L CB -0.686 40.979 42.059 -0.657 0.000 0.910 361 L HN 0.285 nan 8.230 nan 0.000 0.437 362 D N 0.361 120.811 120.400 0.083 0.000 2.178 362 D HA -0.172 4.468 4.640 0.000 0.000 0.201 362 D C 2.152 178.516 176.300 0.108 0.000 0.980 362 D CA 1.160 55.263 54.000 0.173 0.000 0.842 362 D CB 0.060 40.956 40.800 0.159 0.000 0.948 362 D HN 0.247 nan 8.370 nan 0.000 0.472 363 K N 0.275 120.719 120.400 0.074 0.000 2.103 363 K HA 0.031 4.351 4.320 0.000 0.000 0.204 363 K C 2.074 178.732 176.600 0.097 0.000 1.052 363 K CA 0.770 57.102 56.287 0.075 0.000 0.945 363 K CB 0.074 32.614 32.500 0.065 0.000 0.722 363 K HN -0.009 nan 8.250 nan 0.000 0.443 364 A N 1.783 124.649 122.820 0.076 0.000 1.877 364 A HA -0.218 4.102 4.320 0.000 0.000 0.216 364 A C 2.004 179.669 177.584 0.136 0.000 1.186 364 A CA 1.665 53.764 52.037 0.103 0.000 0.620 364 A CB -0.372 18.627 19.000 -0.003 0.000 0.822 364 A HN 0.193 nan 8.150 nan 0.000 0.443 365 K N -0.870 119.591 120.400 0.103 0.000 2.211 365 K HA -0.035 4.285 4.320 0.000 0.000 0.203 365 K C 1.750 178.416 176.600 0.109 0.000 1.050 365 K CA 0.763 57.126 56.287 0.126 0.000 0.945 365 K CB -0.118 32.488 32.500 0.177 0.000 0.732 365 K HN 0.348 nan 8.250 nan 0.000 0.451 366 L N 1.153 122.435 121.223 0.098 0.000 2.068 366 L HA -0.073 4.267 4.340 0.000 0.000 0.204 366 L C 1.878 178.772 176.870 0.040 0.000 1.076 366 L CA 1.752 56.631 54.840 0.066 0.000 0.753 366 L CB -0.643 41.451 42.059 0.059 0.000 0.910 366 L HN 0.266 nan 8.230 nan 0.000 0.439 367 E N -1.499 118.735 120.200 0.057 0.000 2.051 367 E HA -0.174 4.176 4.350 0.000 0.000 0.189 367 E C 1.687 178.196 176.600 -0.152 0.000 0.979 367 E CA 1.123 57.498 56.400 -0.041 0.000 0.803 367 E CB 0.031 29.733 29.700 0.003 0.000 0.761 367 E HN 0.425 nan 8.360 nan 0.000 0.451 368 Y N -0.967 119.339 120.300 0.010 0.000 2.442 368 Y HA 0.257 4.807 4.550 0.000 0.000 0.250 368 Y C 1.656 177.554 175.900 -0.003 0.000 1.113 368 Y CA 0.376 58.476 58.100 0.000 0.000 1.273 368 Y CB 1.227 39.687 38.460 0.001 0.000 1.138 368 Y HN 0.162 nan 8.280 nan 0.000 0.522 369 G N 1.432 110.317 108.800 0.141 0.000 2.212 369 G HA2 -0.336 3.624 3.960 0.000 0.000 0.266 369 G HA3 -0.336 3.624 3.960 0.000 0.000 0.266 369 G C 0.498 175.456 174.900 0.096 0.000 0.978 369 G CA 0.509 45.665 45.100 0.093 0.000 0.632 369 G HN 0.468 nan 8.290 nan 0.000 0.537 370 I N -1.101 119.536 120.570 0.113 0.000 2.886 370 I HA 0.839 5.009 4.170 0.000 0.000 0.299 370 I C 0.072 176.231 176.117 0.070 0.000 1.044 370 I CA -0.347 60.994 61.300 0.070 0.000 1.310 370 I CB 1.416 39.431 38.000 0.025 0.000 1.441 370 I HN 0.472 nan 8.210 nan 0.000 0.578 371 E N 3.333 123.574 120.200 0.068 0.000 2.407 371 E HA 0.512 4.862 4.350 0.000 0.000 0.279 371 E C -3.012 173.626 176.600 0.063 0.000 1.012 371 E CA -2.039 54.401 56.400 0.067 0.000 0.800 371 E CB 1.943 31.768 29.700 0.209 0.000 1.276 371 E HN 0.431 nan 8.360 nan 0.000 0.452 372 P HA 0.056 nan 4.420 nan 0.000 0.265 372 P C 0.321 177.663 177.300 0.070 0.000 1.193 372 P CA 0.345 63.479 63.100 0.056 0.000 0.765 372 P CB 0.657 32.411 31.700 0.090 0.000 0.823 373 G N 2.202 110.988 108.800 -0.023 0.000 2.684 373 G HA2 0.442 4.402 3.960 0.000 0.000 0.255 373 G HA3 0.442 4.402 3.960 0.000 0.000 0.255 373 G C -0.185 174.648 174.900 -0.112 0.000 1.219 373 G CA 0.017 45.048 45.100 -0.115 0.000 0.901 373 G HN 0.777 nan 8.290 nan 0.000 0.548 374 S N -1.653 113.862 115.700 -0.308 0.000 2.703 374 S HA 0.736 5.206 4.470 0.000 0.000 0.273 374 S C -1.425 172.748 174.600 -0.711 0.000 1.178 374 S CA -0.949 57.007 58.200 -0.407 0.000 0.838 374 S CB 1.298 64.463 63.200 -0.059 0.000 1.178 374 S HN 0.479 nan 8.310 nan 0.000 0.494 375 F N -0.152 119.467 119.950 -0.553 0.000 2.603 375 F HA 0.774 5.301 4.527 -0.000 0.000 0.317 375 F C 1.227 176.968 175.800 -0.100 0.000 1.066 375 F CA -0.011 57.804 58.000 -0.307 0.000 0.941 375 F CB 2.042 40.832 39.000 -0.350 0.000 1.291 375 F HN 0.986 nan 8.300 nan 0.000 0.472 376 G N -0.111 108.773 108.800 0.141 0.000 3.224 376 G HA2 0.184 4.144 3.960 0.000 0.000 0.161 376 G HA3 0.184 4.144 3.960 0.000 0.000 0.161 376 G C -0.498 174.466 174.900 0.107 0.000 1.872 376 G CA -0.205 44.955 45.100 0.100 0.000 1.012 376 G HN 0.463 nan 8.290 nan 0.000 0.504 377 T N 0.787 115.389 114.554 0.081 0.000 2.727 377 T HA 0.451 4.801 4.350 0.000 0.000 0.295 377 T C -0.476 174.248 174.700 0.039 0.000 0.915 377 T CA 0.000 62.137 62.100 0.061 0.000 1.066 377 T CB 0.999 69.905 68.868 0.064 0.000 0.891 377 T HN 0.179 nan 8.240 nan 0.000 0.516 378 V N 5.510 125.418 119.914 -0.009 0.000 2.444 378 V HA 0.487 4.607 4.120 0.000 0.000 0.294 378 V C -0.097 175.944 176.094 -0.088 0.000 1.022 378 V CA -0.837 61.401 62.300 -0.102 0.000 0.850 378 V CB 1.699 33.311 31.823 -0.352 0.000 0.992 378 V HN 0.732 nan 8.190 nan 0.000 0.426 379 K N 3.672 124.059 120.400 -0.022 0.000 2.443 379 K HA 0.767 5.087 4.320 0.000 0.000 0.252 379 K C -1.614 174.965 176.600 -0.034 0.000 0.933 379 K CA -0.740 55.528 56.287 -0.032 0.000 0.792 379 K CB 2.880 35.383 32.500 0.004 0.000 1.185 379 K HN 0.401 nan 8.250 nan 0.000 0.425 380 V N 4.173 124.018 119.914 -0.114 0.000 2.407 380 V HA 0.439 4.559 4.120 0.000 0.000 0.291 380 V C -1.034 175.041 176.094 -0.031 0.000 1.018 380 V CA -0.821 61.492 62.300 0.021 0.000 0.842 380 V CB 0.424 32.273 31.823 0.044 0.000 0.996 380 V HN 0.559 nan 8.190 nan 0.000 0.426 381 F N 2.310 122.364 119.950 0.173 0.000 2.422 381 F HA 0.563 5.090 4.527 0.000 0.000 0.333 381 F C 0.525 176.388 175.800 0.104 0.000 1.095 381 F CA -0.843 57.249 58.000 0.153 0.000 1.038 381 F CB 1.115 40.142 39.000 0.044 0.000 1.156 381 F HN 0.551 nan 8.300 nan 0.000 0.483 382 D N 1.446 122.009 120.400 0.271 0.000 3.908 382 D HA -0.119 4.521 4.640 0.000 0.000 0.237 382 D C -1.135 175.229 176.300 0.106 0.000 1.091 382 D CA 0.301 54.397 54.000 0.160 0.000 1.147 382 D CB -0.797 40.087 40.800 0.140 0.000 0.857 382 D HN 0.161 nan 8.370 nan 0.000 0.410 383 V N 1.985 121.942 119.914 0.070 0.000 2.417 383 V HA 0.589 4.709 4.120 0.000 0.000 0.291 383 V C 0.615 176.722 176.094 0.022 0.000 1.024 383 V CA -0.222 62.100 62.300 0.037 0.000 0.861 383 V CB 2.352 34.182 31.823 0.012 0.000 0.985 383 V HN 0.395 nan 8.190 nan 0.000 0.436 384 T N 4.012 118.580 114.554 0.023 0.000 2.881 384 T HA 0.702 5.052 4.350 0.000 0.000 0.291 384 T C -0.303 174.423 174.700 0.044 0.000 0.990 384 T CA -0.337 61.780 62.100 0.028 0.000 0.976 384 T CB 1.586 70.473 68.868 0.031 0.000 0.970 384 T HN 0.894 nan 8.240 nan 0.000 0.438 385 A N 3.463 126.329 122.820 0.076 0.000 2.291 385 A HA 0.742 5.062 4.320 0.000 0.000 0.311 385 A C -0.058 177.713 177.584 0.311 0.000 1.224 385 A CA -0.808 51.328 52.037 0.166 0.000 0.821 385 A CB 0.778 19.883 19.000 0.175 0.000 1.172 385 A HN 0.769 nan 8.150 nan 0.000 0.494 386 R N 2.906 123.535 120.500 0.214 0.000 2.294 386 R HA 0.444 4.784 4.340 0.000 0.000 0.319 386 R C -0.939 175.405 176.300 0.073 0.000 0.984 386 R CA -0.548 55.662 56.100 0.183 0.000 0.861 386 R CB 0.551 30.897 30.300 0.077 0.000 1.104 386 R HN 0.643 nan 8.270 nan 0.000 0.451 387 F N 2.945 122.745 119.950 -0.251 0.000 2.553 387 F HA 0.376 4.903 4.527 -0.000 0.000 0.356 387 F C 0.340 175.878 175.800 -0.437 0.000 1.142 387 F CA 1.416 58.988 58.000 -0.714 0.000 1.322 387 F CB 0.867 39.281 39.000 -0.976 0.000 1.126 387 F HN 0.637 nan 8.300 nan 0.000 0.599 388 G N 3.933 111.892 108.800 -1.402 0.000 2.660 388 G HA2 0.330 4.290 3.960 0.000 0.000 0.290 388 G HA3 0.330 4.290 3.960 0.000 0.000 0.290 388 G C -1.561 172.594 174.900 -1.242 0.000 1.432 388 G CA -0.592 43.920 45.100 -0.981 0.000 0.807 388 G HN 0.562 nan 8.290 nan 0.000 0.485 389 Y N -0.281 119.745 120.300 -0.456 0.000 2.458 389 Y HA 0.291 4.841 4.550 -0.000 0.000 0.256 389 Y C 1.449 177.252 175.900 -0.162 0.000 1.159 389 Y CA -0.376 57.549 58.100 -0.291 0.000 1.261 389 Y CB 0.828 39.200 38.460 -0.147 0.000 1.119 389 Y HN 0.310 nan 8.280 nan 0.000 0.524 390 N N 0.736 119.405 118.700 -0.052 0.000 2.541 390 N HA 0.331 5.071 4.740 0.000 0.000 0.297 390 N C -0.241 175.247 175.510 -0.036 0.000 1.503 390 N CA 0.038 53.080 53.050 -0.014 0.000 0.919 390 N CB 0.691 39.176 38.487 -0.003 0.000 1.305 390 N HN 0.062 nan 8.380 nan 0.000 0.501 391 A N 0.231 123.021 122.820 -0.050 0.000 2.322 391 A HA 0.302 4.622 4.320 0.000 0.000 0.269 391 A C 0.027 177.618 177.584 0.012 0.000 1.094 391 A CA -0.267 51.750 52.037 -0.032 0.000 0.807 391 A CB 0.675 19.649 19.000 -0.044 0.000 1.047 391 A HN 0.071 nan 8.150 nan 0.000 0.487 392 D N 0.824 121.228 120.400 0.006 0.000 2.308 392 D HA 0.507 5.147 4.640 0.000 0.000 0.251 392 D C -0.532 175.783 176.300 0.025 0.000 1.127 392 D CA 0.612 54.617 54.000 0.009 0.000 0.876 392 D CB 0.962 41.772 40.800 0.015 0.000 1.176 392 D HN 0.370 nan 8.370 nan 0.000 0.446 393 L N 2.219 123.468 121.223 0.042 0.000 2.381 393 L HA 0.401 4.741 4.340 0.000 0.000 0.268 393 L C 0.228 177.129 176.870 0.052 0.000 0.997 393 L CA -1.083 53.791 54.840 0.057 0.000 0.818 393 L CB 1.947 44.078 42.059 0.119 0.000 1.310 393 L HN -0.057 nan 8.230 nan 0.000 0.416 394 K N 1.370 121.779 120.400 0.015 0.000 2.098 394 K HA 0.202 4.522 4.320 0.000 0.000 0.261 394 K C 0.430 176.992 176.600 -0.064 0.000 0.987 394 K CA -0.418 55.875 56.287 0.010 0.000 0.916 394 K CB 1.773 34.275 32.500 0.004 0.000 1.039 394 K HN 0.585 nan 8.250 nan 0.000 0.455 395 Q N 1.271 121.028 119.800 -0.071 0.000 2.135 395 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 395 Q C 0.554 176.317 176.000 -0.395 0.000 0.981 395 Q CA 2.164 57.732 55.803 -0.393 0.000 0.856 395 Q CB 0.148 28.706 28.738 -0.300 0.000 0.902 395 Q HN 0.610 nan 8.270 nan 0.000 0.425 396 D N -0.911 119.376 120.400 -0.187 0.000 2.358 396 D HA -0.131 4.509 4.640 0.000 0.000 0.241 396 D C 0.821 177.062 176.300 -0.098 0.000 1.094 396 D CA 0.603 54.526 54.000 -0.129 0.000 0.907 396 D CB 0.014 40.779 40.800 -0.059 0.000 0.893 396 D HN 0.431 nan 8.370 nan 0.000 0.528 397 Q N -0.580 119.160 119.800 -0.100 0.000 2.316 397 Q HA 0.274 4.614 4.340 0.000 0.000 0.235 397 Q C 2.084 178.026 176.000 -0.096 0.000 0.863 397 Q CA -0.212 55.605 55.803 0.023 0.000 0.939 397 Q CB 0.521 29.272 28.738 0.021 0.000 1.108 397 Q HN 0.232 nan 8.270 nan 0.000 0.522 398 L N 1.165 122.282 121.223 -0.177 0.000 2.127 398 L HA -0.213 4.127 4.340 0.000 0.000 0.211 398 L C 1.124 178.008 176.870 0.024 0.000 1.089 398 L CA 0.972 55.776 54.840 -0.060 0.000 0.757 398 L CB -0.333 41.609 42.059 -0.195 0.000 0.899 398 L HN 0.189 nan 8.230 nan 0.000 0.434 399 D N -0.951 119.371 120.400 -0.128 0.000 2.350 399 D HA -0.154 4.486 4.640 0.000 0.000 0.216 399 D C 1.686 177.873 176.300 -0.189 0.000 0.968 399 D CA 0.962 54.873 54.000 -0.148 0.000 0.894 399 D CB -0.094 40.554 40.800 -0.253 0.000 0.909 399 D HN 0.331 nan 8.370 nan 0.000 0.520 400 Y N -0.871 119.389 120.300 -0.067 0.000 2.578 400 Y HA 0.024 4.574 4.550 0.000 0.000 0.297 400 Y C 1.354 177.291 175.900 0.061 0.000 1.176 400 Y CA 0.024 58.097 58.100 -0.045 0.000 1.315 400 Y CB -0.443 37.886 38.460 -0.218 0.000 1.031 400 Y HN -0.060 nan 8.280 nan 0.000 0.524 401 F N -0.658 119.419 119.950 0.213 0.000 2.780 401 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 401 F C 2.427 178.293 175.800 0.110 0.000 1.146 401 F CA 0.479 58.574 58.000 0.158 0.000 1.428 401 F CB -0.697 38.363 39.000 0.100 0.000 1.115 401 F HN 0.043 nan 8.300 nan 0.000 0.583 402 S N -0.793 115.062 115.700 0.259 0.000 2.420 402 S HA -0.248 4.222 4.470 0.000 0.000 0.237 402 S C 2.087 176.761 174.600 0.124 0.000 1.023 402 S CA 1.835 60.130 58.200 0.157 0.000 0.991 402 S CB -1.248 62.016 63.200 0.106 0.000 0.792 402 S HN 0.502 nan 8.310 nan 0.000 0.488 403 T N -0.302 114.325 114.554 0.122 0.000 2.939 403 T HA 0.077 4.427 4.350 0.000 0.000 0.254 403 T C 2.033 176.739 174.700 0.010 0.000 1.041 403 T CA 1.062 63.178 62.100 0.026 0.000 1.142 403 T CB -0.619 68.189 68.868 -0.100 0.000 0.874 403 T HN 0.643 nan 8.240 nan 0.000 0.452 404 S N 0.329 116.058 115.700 0.048 0.000 2.506 404 S HA 0.265 4.735 4.470 0.000 0.000 0.219 404 S C 0.865 175.526 174.600 0.102 0.000 1.031 404 S CA -0.263 57.971 58.200 0.057 0.000 0.911 404 S CB -0.222 63.013 63.200 0.060 0.000 0.812 404 S HN 0.399 nan 8.310 nan 0.000 0.497 405 N N 2.012 120.812 118.700 0.166 0.000 2.703 405 N HA 0.370 5.110 4.740 0.000 0.000 0.283 405 N C -2.255 173.303 175.510 0.080 0.000 1.851 405 N CA -2.012 51.099 53.050 0.101 0.000 0.826 405 N CB 1.339 39.862 38.487 0.060 0.000 1.239 405 N HN 0.067 nan 8.380 nan 0.000 0.495 406 P HA -0.119 nan 4.420 nan 0.000 0.223 406 P C 0.779 178.093 177.300 0.022 0.000 1.144 406 P CA 1.087 64.218 63.100 0.051 0.000 0.783 406 P CB 0.294 32.015 31.700 0.035 0.000 0.771 407 M N -1.899 117.701 119.600 0.001 0.000 2.383 407 M HA 0.133 4.613 4.480 0.000 0.000 0.247 407 M C 0.246 176.521 176.300 -0.043 0.000 1.117 407 M CA -0.080 55.211 55.300 -0.016 0.000 0.995 407 M CB -0.434 32.156 32.600 -0.016 0.000 1.480 407 M HN -0.135 nan 8.290 nan 0.000 0.485 408 c N 2.948 121.504 118.600 -0.074 0.000 4.235 408 c HA -0.165 4.405 4.570 0.000 0.000 0.301 408 c C 0.613 174.594 174.090 -0.181 0.000 1.409 408 c CA 0.656 56.881 56.329 -0.174 0.000 2.024 408 c CB -2.655 39.801 42.510 -0.089 0.000 1.286 408 c HN 0.492 nan 8.230 nan 0.000 0.746 409 K N 0.379 120.689 120.400 -0.150 0.000 2.295 409 K HA 0.367 4.687 4.320 0.000 0.000 0.270 409 K C 1.042 177.575 176.600 -0.113 0.000 1.011 409 K CA -0.232 55.995 56.287 -0.100 0.000 0.953 409 K CB 0.277 32.744 32.500 -0.055 0.000 0.956 409 K HN 0.310 nan 8.250 nan 0.000 0.477 410 R N -1.588 118.866 120.500 -0.076 0.000 3.954 410 R HA -0.145 4.195 4.340 0.000 0.000 0.422 410 R C -0.742 175.539 176.300 -0.031 0.000 1.091 410 R CA 0.506 56.577 56.100 -0.048 0.000 1.168 410 R CB -2.692 27.614 30.300 0.010 0.000 1.752 410 R HN 0.395 nan 8.270 nan 0.000 0.547 411 V N 2.215 122.085 119.914 -0.074 0.000 2.383 411 V HA 0.345 4.465 4.120 0.000 0.000 0.275 411 V C 1.200 177.324 176.094 0.049 0.000 1.036 411 V CA -0.468 61.817 62.300 -0.026 0.000 0.889 411 V CB 1.580 33.336 31.823 -0.112 0.000 0.985 411 V HN 0.400 nan 8.190 nan 0.000 0.459 412 C N 5.568 124.927 119.300 0.099 0.000 2.454 412 C HA 0.891 5.351 4.460 0.000 0.000 0.336 412 C C -0.537 174.522 174.990 0.116 0.000 1.189 412 C CA -1.088 57.986 59.018 0.092 0.000 1.877 412 C CB 1.041 28.822 27.740 0.069 0.000 2.348 412 C HN 0.798 nan 8.230 nan 0.000 0.508 413 L N 3.593 124.844 121.223 0.046 0.000 2.298 413 L HA 0.665 5.005 4.340 0.000 0.000 0.284 413 L C -2.558 174.228 176.870 -0.141 0.000 1.013 413 L CA -2.239 52.534 54.840 -0.112 0.000 0.824 413 L CB 0.836 42.859 42.059 -0.059 0.000 1.221 413 L HN 0.561 nan 8.230 nan 0.000 0.418 414 P HA 0.117 nan 4.420 nan 0.000 0.266 414 P C -0.537 176.600 177.300 -0.271 0.000 1.195 414 P CA -0.034 62.880 63.100 -0.310 0.000 0.768 414 P CB 0.322 31.673 31.700 -0.583 0.000 0.838 415 T N 0.261 114.659 114.554 -0.261 0.000 2.748 415 T HA 0.112 4.462 4.350 0.000 0.000 0.304 415 T C 1.158 175.746 174.700 -0.187 0.000 1.041 415 T CA -0.215 61.780 62.100 -0.175 0.000 1.033 415 T CB 0.461 69.247 68.868 -0.137 0.000 0.995 415 T HN 0.117 nan 8.240 nan 0.000 0.536 416 K N 0.589 120.916 120.400 -0.123 0.000 2.147 416 K HA -0.043 4.277 4.320 0.000 0.000 0.205 416 K C 2.305 178.826 176.600 -0.132 0.000 1.049 416 K CA 1.556 57.772 56.287 -0.118 0.000 0.936 416 K CB -0.327 32.120 32.500 -0.088 0.000 0.722 416 K HN 0.766 nan 8.250 nan 0.000 0.446 417 E N 0.455 120.584 120.200 -0.119 0.000 2.106 417 E HA -0.184 4.166 4.350 0.000 0.000 0.192 417 E C 2.072 178.603 176.600 -0.115 0.000 0.984 417 E CA 1.059 57.403 56.400 -0.093 0.000 0.806 417 E CB -0.012 29.650 29.700 -0.064 0.000 0.750 417 E HN 0.389 nan 8.360 nan 0.000 0.458 418 Q N -0.908 118.736 119.800 -0.260 0.000 2.083 418 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 418 Q C 0.423 176.254 176.000 -0.282 0.000 0.969 418 Q CA 0.717 56.198 55.803 -0.536 0.000 0.838 418 Q CB 0.343 28.309 28.738 -1.287 0.000 0.900 418 Q HN 0.282 nan 8.270 nan 0.000 0.436 419 W N 0.684 121.702 121.300 -0.469 0.000 2.957 419 W HA 0.129 4.789 4.660 0.000 0.000 0.327 419 W C 0.440 176.879 176.519 -0.134 0.000 1.039 419 W CA -0.203 57.016 57.345 -0.211 0.000 1.257 419 W CB 1.208 30.530 29.460 -0.229 0.000 1.238 419 W HN 0.118 nan 8.180 nan 0.000 0.406 420 S N 3.426 118.827 115.700 -0.499 0.000 2.374 420 S HA -0.223 4.247 4.470 0.000 0.000 0.227 420 S C 0.678 175.098 174.600 -0.300 0.000 1.037 420 S CA 1.145 59.123 58.200 -0.371 0.000 1.024 420 S CB -0.155 62.822 63.200 -0.372 0.000 0.861 420 S HN 0.514 nan 8.310 nan 0.000 0.456 421 K N 2.763 122.901 120.400 -0.438 0.000 2.155 421 K HA 0.205 4.525 4.320 0.000 0.000 0.240 421 K C -0.313 176.372 176.600 0.142 0.000 1.193 421 K CA -0.027 56.207 56.287 -0.089 0.000 1.104 421 K CB 0.113 32.626 32.500 0.021 0.000 1.558 421 K HN 0.512 nan 8.250 nan 0.000 0.313 422 Q N 0.156 120.004 119.800 0.079 0.000 2.286 422 Q HA -0.004 4.336 4.340 0.000 0.000 0.290 422 Q C 1.063 177.184 176.000 0.202 0.000 1.049 422 Q CA 0.972 56.838 55.803 0.105 0.000 0.923 422 Q CB 0.701 29.501 28.738 0.104 0.000 1.183 422 Q HN 0.902 nan 8.270 nan 0.000 0.383 423 G N 1.977 110.783 108.800 0.010 0.000 2.253 423 G HA2 -0.259 3.701 3.960 0.000 0.000 0.209 423 G HA3 -0.259 3.701 3.960 0.000 0.000 0.209 423 G C 0.735 175.666 174.900 0.052 0.000 0.997 423 G CA 0.030 45.173 45.100 0.070 0.000 0.640 423 G HN 0.612 nan 8.290 nan 0.000 0.496 424 Q N -0.736 119.091 119.800 0.046 0.000 2.311 424 Q HA 0.385 4.725 4.340 0.000 0.000 0.203 424 Q C 0.527 176.327 176.000 -0.333 0.000 0.954 424 Q CA 1.127 56.956 55.803 0.043 0.000 0.885 424 Q CB 0.636 29.589 28.738 0.359 0.000 0.963 424 Q HN 0.623 nan 8.270 nan 0.000 0.471 425 I N -0.876 119.355 120.570 -0.565 0.000 2.752 425 I HA 0.309 4.479 4.170 0.000 0.000 0.295 425 I C -1.876 173.899 176.117 -0.570 0.000 1.219 425 I CA -0.990 59.872 61.300 -0.730 0.000 1.030 425 I CB 1.575 38.675 38.000 -1.501 0.000 1.259 425 I HN -0.171 nan 8.210 nan 0.000 0.423 426 Y N 5.928 126.103 120.300 -0.209 0.000 2.576 426 Y HA 0.711 5.261 4.550 -0.000 0.000 0.346 426 Y C -0.571 175.314 175.900 -0.026 0.000 1.018 426 Y CA -0.788 57.261 58.100 -0.085 0.000 1.050 426 Y CB 2.034 40.454 38.460 -0.067 0.000 1.280 426 Y HN 0.307 nan 8.280 nan 0.000 0.474 427 I N 1.576 122.252 120.570 0.177 0.000 2.465 427 I HA 0.801 4.971 4.170 0.000 0.000 0.291 427 I C 0.175 176.373 176.117 0.136 0.000 1.014 427 I CA -0.288 61.090 61.300 0.131 0.000 1.093 427 I CB 1.714 39.788 38.000 0.125 0.000 1.267 427 I HN 0.788 nan 8.210 nan 0.000 0.431 428 G N 5.932 114.806 108.800 0.124 0.000 2.490 428 G HA2 0.441 4.401 3.960 0.000 0.000 0.308 428 G HA3 0.441 4.401 3.960 0.000 0.000 0.308 428 G C -3.323 171.642 174.900 0.108 0.000 1.286 428 G CA -0.830 44.342 45.100 0.120 0.000 0.825 428 G HN 0.228 nan 8.290 nan 0.000 0.479 429 P HA 0.287 nan 4.420 nan 0.000 0.269 429 P C 0.116 177.455 177.300 0.065 0.000 1.215 429 P CA 0.019 63.094 63.100 -0.041 0.000 0.780 429 P CB 0.724 32.557 31.700 0.222 0.000 0.898 430 S N 1.382 116.884 115.700 -0.330 0.000 2.568 430 S HA 0.067 4.537 4.470 0.000 0.000 0.282 430 S C 1.376 176.104 174.600 0.214 0.000 1.338 430 S CA -0.097 58.043 58.200 -0.099 0.000 1.045 430 S CB -0.085 62.943 63.200 -0.287 0.000 0.873 430 S HN 0.376 nan 8.310 nan 0.000 0.516 431 L N 1.042 122.383 121.223 0.197 0.000 2.425 431 L HA 0.422 4.762 4.340 0.000 0.000 0.215 431 L C 0.811 177.852 176.870 0.285 0.000 1.065 431 L CA 0.376 55.308 54.840 0.153 0.000 0.842 431 L CB 0.005 41.995 42.059 -0.115 0.000 1.033 431 L HN 0.773 nan 8.230 nan 0.000 0.474 432 A N -1.731 121.249 122.820 0.267 0.000 2.511 432 A HA 0.683 5.003 4.320 0.000 0.000 0.293 432 A C -0.075 177.492 177.584 -0.029 0.000 1.098 432 A CA 0.138 52.199 52.037 0.040 0.000 0.643 432 A CB 0.199 19.151 19.000 -0.079 0.000 1.302 432 A HN -0.097 nan 8.150 nan 0.000 0.446 433 A N -0.865 121.832 122.820 -0.205 0.000 1.911 433 A HA 0.534 4.854 4.320 0.000 0.000 0.212 433 A C 0.488 178.018 177.584 -0.091 0.000 1.189 433 A CA 1.621 53.571 52.037 -0.145 0.000 0.639 433 A CB -0.180 18.692 19.000 -0.212 0.000 0.839 433 A HN 1.423 nan 8.150 nan 0.000 0.449 434 V N 0.425 120.266 119.914 -0.123 0.000 2.760 434 V HA 0.453 4.573 4.120 0.000 0.000 0.309 434 V C -1.097 174.908 176.094 -0.148 0.000 1.077 434 V CA -0.370 61.861 62.300 -0.116 0.000 0.910 434 V CB 1.841 33.587 31.823 -0.129 0.000 1.008 434 V HN 0.335 nan 8.190 nan 0.000 0.424 435 I N 3.574 124.064 120.570 -0.133 0.000 2.418 435 I HA 0.498 4.668 4.170 0.000 0.000 0.287 435 I C -1.221 174.812 176.117 -0.140 0.000 1.008 435 I CA -0.210 60.987 61.300 -0.172 0.000 1.104 435 I CB 1.955 39.861 38.000 -0.156 0.000 1.264 435 I HN 0.563 nan 8.210 nan 0.000 0.438 436 D N 4.832 125.131 120.400 -0.169 0.000 2.402 436 D HA 0.170 4.810 4.640 0.000 0.000 0.252 436 D C 0.319 176.528 176.300 -0.152 0.000 1.294 436 D CA -0.284 53.620 54.000 -0.160 0.000 0.948 436 D CB 1.520 42.206 40.800 -0.190 0.000 1.202 436 D HN 0.596 nan 8.370 nan 0.000 0.561 437 T N -0.292 114.194 114.554 -0.113 0.000 3.251 437 T HA 0.170 4.520 4.350 0.000 0.000 0.259 437 T C 0.783 175.437 174.700 -0.077 0.000 0.998 437 T CA -0.433 61.617 62.100 -0.083 0.000 0.905 437 T CB -0.465 68.377 68.868 -0.043 0.000 1.067 437 T HN 0.325 nan 8.240 nan 0.000 0.569 438 T N 1.239 115.706 114.554 -0.144 0.000 2.907 438 T HA 0.361 4.711 4.350 0.000 0.000 0.298 438 T C -2.592 172.042 174.700 -0.110 0.000 1.017 438 T CA -1.862 60.137 62.100 -0.168 0.000 1.118 438 T CB 0.860 69.472 68.868 -0.427 0.000 0.948 438 T HN 0.036 nan 8.240 nan 0.000 0.531 439 P HA 0.125 nan 4.420 nan 0.000 0.266 439 P C 0.652 177.934 177.300 -0.031 0.000 1.419 439 P CA -0.077 63.012 63.100 -0.018 0.000 1.112 439 P CB 0.519 32.239 31.700 0.032 0.000 1.438 440 E N 3.556 123.723 120.200 -0.055 0.000 2.097 440 E HA -0.166 4.184 4.350 0.000 0.000 0.196 440 E C 0.398 176.980 176.600 -0.030 0.000 1.000 440 E CA 1.360 57.725 56.400 -0.059 0.000 0.804 440 E CB -0.017 29.643 29.700 -0.067 0.000 0.740 440 E HN 0.399 nan 8.360 nan 0.000 0.454 441 T N -0.520 114.026 114.554 -0.014 0.000 3.598 441 T HA 0.415 4.765 4.350 0.000 0.000 0.343 441 T C -0.428 174.287 174.700 0.025 0.000 1.697 441 T CA -0.417 61.683 62.100 0.001 0.000 1.247 441 T CB 0.732 69.601 68.868 0.001 0.000 1.210 441 T HN 0.050 nan 8.240 nan 0.000 0.820 442 S N 0.879 116.599 115.700 0.034 0.000 2.543 442 S HA 0.373 4.843 4.470 0.000 0.000 0.274 442 S C 0.462 175.093 174.600 0.051 0.000 1.149 442 S CA -0.920 57.327 58.200 0.078 0.000 0.866 442 S CB 1.480 64.756 63.200 0.127 0.000 1.111 442 S HN 0.508 nan 8.310 nan 0.000 0.457 443 K N 1.290 121.710 120.400 0.033 0.000 2.288 443 K HA 0.029 4.349 4.320 0.000 0.000 0.201 443 K C -0.492 175.961 176.600 -0.244 0.000 1.048 443 K CA 1.120 57.318 56.287 -0.149 0.000 0.956 443 K CB -0.085 32.247 32.500 -0.281 0.000 0.746 443 K HN 0.575 nan 8.250 nan 0.000 0.461 444 Y N 1.252 121.581 120.300 0.048 0.000 2.841 444 Y HA 0.288 4.838 4.550 -0.000 0.000 0.329 444 Y C -0.645 175.305 175.900 0.082 0.000 1.062 444 Y CA -1.175 56.966 58.100 0.068 0.000 1.281 444 Y CB 0.505 39.008 38.460 0.072 0.000 1.147 444 Y HN -0.044 nan 8.280 nan 0.000 0.521 445 D N 1.415 121.924 120.400 0.182 0.000 2.654 445 D HA 0.394 5.034 4.640 0.000 0.000 0.231 445 D C -1.572 174.836 176.300 0.181 0.000 1.239 445 D CA -0.643 53.444 54.000 0.145 0.000 0.790 445 D CB 1.446 42.270 40.800 0.040 0.000 1.480 445 D HN 0.167 nan 8.370 nan 0.000 0.442 446 Y N -0.621 119.702 120.300 0.038 0.000 2.576 446 Y HA 0.771 5.321 4.550 -0.000 0.000 0.346 446 Y C -1.455 174.427 175.900 -0.029 0.000 1.018 446 Y CA -0.977 57.136 58.100 0.022 0.000 1.050 446 Y CB 1.595 40.103 38.460 0.080 0.000 1.280 446 Y HN 0.053 nan 8.280 nan 0.000 0.474 447 D N 1.513 121.895 120.400 -0.030 0.000 2.505 447 D HA 0.428 5.068 4.640 0.000 0.000 0.249 447 D C -1.216 174.977 176.300 -0.177 0.000 1.082 447 D CA -0.467 53.423 54.000 -0.183 0.000 0.839 447 D CB 2.874 43.598 40.800 -0.126 0.000 1.317 447 D HN 0.471 nan 8.370 nan 0.000 0.497 448 V N 3.167 122.896 119.914 -0.309 0.000 2.277 448 V HA 0.151 4.271 4.120 0.000 0.000 0.269 448 V C 0.352 176.263 176.094 -0.305 0.000 1.036 448 V CA -0.690 61.383 62.300 -0.377 0.000 0.821 448 V CB 0.671 32.181 31.823 -0.521 0.000 1.052 448 V HN 0.222 nan 8.190 nan 0.000 0.462 449 K N 3.284 123.528 120.400 -0.260 0.000 2.339 449 K HA 0.425 4.745 4.320 0.000 0.000 0.286 449 K C 0.441 176.786 176.600 -0.423 0.000 1.050 449 K CA -0.144 55.935 56.287 -0.347 0.000 0.956 449 K CB 1.032 33.377 32.500 -0.258 0.000 0.990 449 K HN 0.762 nan 8.250 nan 0.000 0.475 450 T N -0.058 114.162 114.554 -0.558 0.000 2.855 450 T HA 0.631 4.981 4.350 0.000 0.000 0.281 450 T C -0.480 173.809 174.700 -0.686 0.000 1.007 450 T CA -0.782 61.061 62.100 -0.428 0.000 1.009 450 T CB 0.481 69.196 68.868 -0.255 0.000 0.983 450 T HN 0.240 nan 8.240 nan 0.000 0.455 451 F N 1.107 120.913 119.950 -0.241 0.000 2.551 451 F HA 0.556 5.083 4.527 0.000 0.000 0.316 451 F C 0.670 176.446 175.800 -0.040 0.000 1.089 451 F CA -1.099 56.815 58.000 -0.145 0.000 0.915 451 F CB 1.546 40.444 39.000 -0.170 0.000 1.186 451 F HN 0.766 nan 8.300 nan 0.000 0.456 452 N N 1.125 119.916 118.700 0.152 0.000 2.671 452 N HA -0.166 4.574 4.740 0.000 0.000 0.261 452 N C -1.601 173.940 175.510 0.050 0.000 1.053 452 N CA 0.157 53.268 53.050 0.102 0.000 0.732 452 N CB -0.766 37.808 38.487 0.145 0.000 0.887 452 N HN 0.365 nan 8.380 nan 0.000 0.546 453 V N 1.826 121.737 119.914 -0.005 0.000 2.465 453 V HA 0.410 4.530 4.120 0.000 0.000 0.279 453 V C 0.722 176.791 176.094 -0.041 0.000 1.045 453 V CA -0.049 62.230 62.300 -0.034 0.000 0.938 453 V CB 1.512 33.286 31.823 -0.081 0.000 0.986 453 V HN 0.289 nan 8.190 nan 0.000 0.467 454 K N 4.528 124.907 120.400 -0.035 0.000 2.469 454 K HA 0.708 5.028 4.320 0.000 0.000 0.254 454 K C -0.951 175.620 176.600 -0.049 0.000 0.939 454 K CA -0.933 55.332 56.287 -0.036 0.000 0.812 454 K CB 2.977 35.476 32.500 -0.001 0.000 1.301 454 K HN 0.535 nan 8.250 nan 0.000 0.433 455 R N 1.600 122.060 120.500 -0.066 0.000 2.740 455 R HA 0.596 4.936 4.340 0.000 0.000 0.282 455 R C -0.684 175.680 176.300 0.108 0.000 0.969 455 R CA -0.797 55.272 56.100 -0.052 0.000 0.918 455 R CB 1.521 31.596 30.300 -0.375 0.000 1.175 455 R HN 0.479 nan 8.270 nan 0.000 0.464 456 I N 2.371 123.108 120.570 0.280 0.000 2.499 456 I HA 0.190 4.360 4.170 0.000 0.000 0.288 456 I C -0.382 175.903 176.117 0.280 0.000 1.048 456 I CA -0.778 60.653 61.300 0.219 0.000 1.062 456 I CB 1.956 40.042 38.000 0.144 0.000 1.238 456 I HN 0.665 nan 8.210 nan 0.000 0.426 457 N N 3.024 121.825 118.700 0.167 0.000 2.741 457 N HA -0.220 4.520 4.740 0.000 0.000 0.250 457 N C -0.680 174.784 175.510 -0.077 0.000 1.115 457 N CA 0.964 54.058 53.050 0.074 0.000 0.724 457 N CB -1.393 37.146 38.487 0.085 0.000 1.090 457 N HN 0.376 nan 8.380 nan 0.000 0.558 458 F N 1.535 121.379 119.950 -0.177 0.000 2.429 458 F HA 0.326 4.853 4.527 -0.000 0.000 0.348 458 F C -0.954 174.568 175.800 -0.463 0.000 1.109 458 F CA -1.471 56.280 58.000 -0.416 0.000 1.232 458 F CB 0.292 39.195 39.000 -0.163 0.000 1.157 458 F HN -0.065 nan 8.300 nan 0.000 0.564 459 P HA 0.050 nan 4.420 nan 0.000 0.272 459 P C -0.408 176.820 177.300 -0.121 0.000 1.240 459 P CA -0.269 62.647 63.100 -0.306 0.000 0.791 459 P CB 1.169 32.661 31.700 -0.347 0.000 0.978 460 V N 2.189 122.053 119.914 -0.084 0.000 2.872 460 V HA -0.038 4.082 4.120 0.000 0.000 0.307 460 V C 0.938 177.000 176.094 -0.054 0.000 1.072 460 V CA 0.523 62.791 62.300 -0.054 0.000 1.148 460 V CB -0.885 30.914 31.823 -0.041 0.000 0.954 460 V HN 0.764 nan 8.190 nan 0.000 0.490 461 N N 2.392 121.056 118.700 -0.060 0.000 2.741 461 N HA -0.150 4.590 4.740 0.000 0.000 0.250 461 N C 0.160 175.585 175.510 -0.141 0.000 1.115 461 N CA 1.208 54.208 53.050 -0.084 0.000 0.724 461 N CB -1.310 37.141 38.487 -0.060 0.000 1.090 461 N HN 1.041 nan 8.380 nan 0.000 0.558 462 S N -0.641 114.994 115.700 -0.109 0.000 2.693 462 S HA 0.463 4.933 4.470 0.000 0.000 0.276 462 S C 0.076 174.548 174.600 -0.213 0.000 1.192 462 S CA -0.714 57.423 58.200 -0.106 0.000 0.994 462 S CB 1.715 65.008 63.200 0.156 0.000 1.012 462 S HN 0.184 nan 8.310 nan 0.000 0.550 463 H N 0.411 119.485 119.070 0.007 0.000 2.481 463 H HA 0.364 4.920 4.556 -0.000 0.000 0.339 463 H C 0.716 175.921 175.328 -0.204 0.000 1.131 463 H CA -0.466 55.527 56.048 -0.092 0.000 1.301 463 H CB 1.514 31.207 29.762 -0.115 0.000 1.476 463 H HN 0.802 nan 8.280 nan 0.000 0.529 464 K N 1.155 121.505 120.400 -0.084 0.000 2.161 464 K HA 0.074 4.394 4.320 0.000 0.000 0.205 464 K C -0.172 176.324 176.600 -0.174 0.000 1.035 464 K CA 0.684 56.848 56.287 -0.206 0.000 0.970 464 K CB 0.643 33.040 32.500 -0.172 0.000 0.866 464 K HN 0.405 nan 8.250 nan 0.000 0.461 465 T N 1.351 115.822 114.554 -0.138 0.000 2.812 465 T HA 0.449 4.799 4.350 0.000 0.000 0.282 465 T C -0.662 173.909 174.700 -0.214 0.000 0.990 465 T CA -0.566 61.432 62.100 -0.170 0.000 0.960 465 T CB 1.422 70.194 68.868 -0.161 0.000 0.948 465 T HN 0.083 nan 8.240 nan 0.000 0.438 466 I N 4.429 124.814 120.570 -0.308 0.000 2.321 466 I HA 0.399 4.569 4.170 0.000 0.000 0.291 466 I C -0.136 175.765 176.117 -0.359 0.000 0.998 466 I CA -0.529 60.479 61.300 -0.486 0.000 1.227 466 I CB 1.176 38.694 38.000 -0.804 0.000 1.368 466 I HN 0.724 nan 8.210 nan 0.000 0.466 467 D N 1.694 121.924 120.400 -0.283 0.000 2.801 467 D HA 0.221 4.861 4.640 0.000 0.000 0.277 467 D C 0.937 177.160 176.300 -0.128 0.000 1.125 467 D CA -0.407 53.479 54.000 -0.189 0.000 1.102 467 D CB 0.300 41.008 40.800 -0.153 0.000 1.400 467 D HN 0.447 nan 8.370 nan 0.000 0.601 468 T N -3.079 111.424 114.554 -0.086 0.000 3.007 468 T HA -0.069 4.281 4.350 0.000 0.000 0.270 468 T C 0.818 175.504 174.700 -0.023 0.000 1.107 468 T CA 0.734 62.810 62.100 -0.040 0.000 1.118 468 T CB -0.465 68.379 68.868 -0.039 0.000 0.889 468 T HN 0.294 nan 8.240 nan 0.000 0.506 469 N N 1.055 119.732 118.700 -0.039 0.000 2.373 469 N HA 0.046 4.786 4.740 0.000 0.000 0.181 469 N C 0.019 175.526 175.510 -0.006 0.000 1.082 469 N CA 0.296 53.333 53.050 -0.022 0.000 0.885 469 N CB 0.052 38.520 38.487 -0.032 0.000 0.977 469 N HN 0.418 nan 8.380 nan 0.000 0.462 470 T N 1.790 116.333 114.554 -0.018 0.000 2.829 470 T HA -0.022 4.328 4.350 0.000 0.000 0.293 470 T C 0.503 175.267 174.700 0.106 0.000 0.970 470 T CA 0.155 62.259 62.100 0.007 0.000 1.168 470 T CB 1.041 69.822 68.868 -0.146 0.000 0.911 470 T HN 0.165 nan 8.240 nan 0.000 0.535 471 E N 2.575 122.835 120.200 0.100 0.000 2.366 471 E HA 0.364 4.714 4.350 0.000 0.000 0.266 471 E C -0.164 176.503 176.600 0.111 0.000 1.051 471 E CA -0.546 55.906 56.400 0.086 0.000 0.884 471 E CB 0.531 30.271 29.700 0.067 0.000 1.006 471 E HN 0.732 nan 8.360 nan 0.000 0.417 472 S N 1.848 117.556 115.700 0.014 0.000 2.638 472 S HA 0.704 5.174 4.470 0.000 0.000 0.274 472 S C -1.109 173.452 174.600 -0.066 0.000 1.157 472 S CA -0.609 57.552 58.200 -0.065 0.000 0.826 472 S CB 1.596 64.558 63.200 -0.396 0.000 1.139 472 S HN 0.639 nan 8.310 nan 0.000 0.474 473 S N 0.129 115.794 115.700 -0.059 0.000 2.537 473 S HA 0.599 5.069 4.470 0.000 0.000 0.271 473 S C -0.998 173.583 174.600 -0.032 0.000 1.148 473 S CA -1.042 57.134 58.200 -0.041 0.000 0.868 473 S CB 1.450 64.643 63.200 -0.012 0.000 1.115 473 S HN 1.041 nan 8.310 nan 0.000 0.461 474 R N 1.289 121.762 120.500 -0.046 0.000 2.351 474 R HA 0.433 4.773 4.340 0.000 0.000 0.318 474 R C 0.727 177.009 176.300 -0.030 0.000 1.055 474 R CA 0.252 56.322 56.100 -0.050 0.000 0.968 474 R CB 0.246 30.455 30.300 -0.151 0.000 0.974 474 R HN 0.846 nan 8.270 nan 0.000 0.439 475 V N 0.654 120.580 119.914 0.020 0.000 3.451 475 V HA 0.285 4.405 4.120 0.000 0.000 0.288 475 V C 0.146 176.255 176.094 0.024 0.000 1.502 475 V CA -0.399 61.916 62.300 0.025 0.000 1.026 475 V CB -0.090 31.771 31.823 0.063 0.000 0.840 475 V HN 0.561 nan 8.190 nan 0.000 0.437 476 c N 2.123 120.756 118.600 0.054 0.000 2.366 476 c HA 0.561 5.131 4.570 0.000 0.000 0.345 476 c C 0.364 174.479 174.090 0.042 0.000 1.209 476 c CA -0.360 56.008 56.329 0.065 0.000 2.050 476 c CB 0.748 43.324 42.510 0.109 0.000 2.359 476 c HN 0.538 nan 8.230 nan 0.000 0.527 477 N N 1.311 120.039 118.700 0.047 0.000 2.602 477 N HA 0.113 4.853 4.740 0.000 0.000 0.238 477 N C 0.716 176.305 175.510 0.131 0.000 1.084 477 N CA -0.061 53.011 53.050 0.037 0.000 0.952 477 N CB 0.016 38.527 38.487 0.040 0.000 1.244 477 N HN 0.586 nan 8.380 nan 0.000 0.512 478 Y N 2.368 122.582 120.300 -0.143 0.000 2.096 478 Y HA -0.262 4.288 4.550 0.000 0.000 0.278 478 Y C 0.891 176.558 175.900 -0.389 0.000 1.192 478 Y CA 1.605 59.505 58.100 -0.334 0.000 1.143 478 Y CB -0.510 37.616 38.460 -0.557 0.000 0.963 478 Y HN 0.593 nan 8.280 nan 0.000 0.505 479 Y N -2.631 117.842 120.300 0.288 0.000 2.445 479 Y HA 0.372 4.922 4.550 0.000 0.000 0.247 479 Y C 2.132 178.098 175.900 0.110 0.000 1.129 479 Y CA 0.198 58.405 58.100 0.178 0.000 1.251 479 Y CB 0.120 38.659 38.460 0.131 0.000 1.176 479 Y HN -0.011 nan 8.280 nan 0.000 0.522 480 G N 0.143 109.061 108.800 0.196 0.000 3.159 480 G HA2 0.157 4.117 3.960 0.000 0.000 0.232 480 G HA3 0.157 4.117 3.960 0.000 0.000 0.232 480 G C 0.742 175.695 174.900 0.089 0.000 1.116 480 G CA -0.265 44.909 45.100 0.124 0.000 0.767 480 G HN 0.207 nan 8.290 nan 0.000 0.547 481 M N 0.203 119.864 119.600 0.101 0.000 2.184 481 M HA 0.451 4.931 4.480 0.000 0.000 0.296 481 M C 0.258 176.595 176.300 0.063 0.000 1.165 481 M CA -0.176 55.170 55.300 0.077 0.000 1.175 481 M CB 0.050 32.709 32.600 0.099 0.000 1.392 481 M HN -0.141 nan 8.290 nan 0.000 0.457 482 S N 0.950 116.676 115.700 0.043 0.000 2.558 482 S HA 0.008 4.478 4.470 0.000 0.000 0.291 482 S C -0.166 174.454 174.600 0.032 0.000 1.306 482 S CA -0.197 58.021 58.200 0.030 0.000 1.056 482 S CB -0.174 63.037 63.200 0.018 0.000 0.836 482 S HN 0.603 nan 8.310 nan 0.000 0.504 483 E N 0.519 120.731 120.200 0.019 0.000 2.331 483 E HA 0.160 4.510 4.350 0.000 0.000 0.272 483 E C -0.106 176.500 176.600 0.010 0.000 1.036 483 E CA -0.528 55.874 56.400 0.004 0.000 0.864 483 E CB 0.850 30.545 29.700 -0.007 0.000 1.035 483 E HN 0.634 nan 8.360 nan 0.000 0.408 484 C N 3.427 122.731 119.300 0.007 0.000 2.653 484 C HA 0.108 4.568 4.460 0.000 0.000 0.421 484 C C 0.955 175.976 174.990 0.052 0.000 1.334 484 C CA -0.315 58.731 59.018 0.048 0.000 1.885 484 C CB -0.902 26.893 27.740 0.091 0.000 2.645 484 C HN 0.780 nan 8.230 nan 0.000 0.601 485 S N 4.826 120.567 115.700 0.069 0.000 2.593 485 S HA 0.175 4.646 4.470 0.000 0.000 0.269 485 S C 0.999 175.666 174.600 0.113 0.000 1.334 485 S CA -0.016 58.224 58.200 0.066 0.000 1.015 485 S CB 1.313 64.545 63.200 0.053 0.000 0.912 485 S HN 0.866 nan 8.310 nan 0.000 0.541 486 S N 1.679 117.440 115.700 0.101 0.000 2.370 486 S HA -0.138 4.332 4.470 0.000 0.000 0.226 486 S C 2.129 176.828 174.600 0.165 0.000 1.033 486 S CA 1.476 59.766 58.200 0.149 0.000 1.011 486 S CB -0.800 62.464 63.200 0.106 0.000 0.852 486 S HN 0.852 nan 8.310 nan 0.000 0.457 487 S N 1.060 116.824 115.700 0.106 0.000 2.383 487 S HA -0.124 4.346 4.470 0.000 0.000 0.229 487 S C 1.974 176.624 174.600 0.084 0.000 1.030 487 S CA 1.232 59.481 58.200 0.081 0.000 1.002 487 S CB -0.210 63.022 63.200 0.053 0.000 0.829 487 S HN 0.472 nan 8.310 nan 0.000 0.467 488 R N -0.646 119.917 120.500 0.105 0.000 2.090 488 R HA -0.046 4.294 4.340 0.000 0.000 0.228 488 R C 2.386 178.770 176.300 0.140 0.000 1.110 488 R CA 1.418 57.579 56.100 0.102 0.000 0.973 488 R CB -0.467 29.894 30.300 0.102 0.000 0.869 488 R HN 0.730 nan 8.270 nan 0.000 0.440 489 W N 1.560 122.871 121.300 0.019 0.000 2.409 489 W HA -0.110 4.550 4.660 0.000 0.000 0.299 489 W C 0.719 177.260 176.519 0.037 0.000 1.203 489 W CA 1.160 58.520 57.345 0.026 0.000 1.298 489 W CB 0.045 29.527 29.460 0.037 0.000 1.127 489 W HN 0.126 nan 8.180 nan 0.000 0.528 490 E N 0.353 120.598 120.200 0.075 0.000 2.427 490 E HA -0.036 4.314 4.350 0.000 0.000 0.196 490 E C 0.386 176.945 176.600 -0.068 0.000 1.028 490 E CA 0.311 56.697 56.400 -0.024 0.000 0.864 490 E CB 0.139 29.899 29.700 0.101 0.000 0.813 490 E HN 0.118 nan 8.360 nan 0.000 0.514 491 R N 0.000 120.471 120.500 -0.049 0.000 2.786 491 R HA 0.000 4.340 4.340 0.000 0.000 0.208 491 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 491 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 491 R HN 0.000 nan 8.270 nan 0.000 0.535