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 2beh_1_L DATA FIRST_RESID 5 DATA SEQUENCE VDIcTAKPRD IPMNPMcIYR XXXXXXXXXX XXXXXXXXAT NRRVWELSKA DATA SEQUENCE NSRFATTFYQ HLADSKNDND NIFLSPLSIS TAFAMTKLGA cNDTLQQLME DATA SEQUENCE VFKFDTISEX TSDQIHFFFA KLNcRLYRKA NKSSKLVSAN RLFGDKSLTF DATA SEQUENCE NETYQDISEL VYGAKLQPLD FKENAEQSRA AINKWVSNKT EGRITDVIPS DATA SEQUENCE EAINELTVLV LVNTIYFKGL WKSKFSPENT RKELFYKADG EScSASMMYQ DATA SEQUENCE EGKFRYRRVA EGTQVLELPF KGDDITMVLI LPKPEKSLAK VEKELTPEVL DATA SEQUENCE QEWLDELEEM MLVVHMPRFR IEDGFSLKEQ LQDMGLVDLF SPEKSKLPGI DATA SEQUENCE VAEGRDDLYV SDAFHKAFLE VNEEGSEAAA STAVVIAGRS LNPNXXXXKA DATA SEQUENCE NRPFLVFIRE VPLNTIIFMG RVANPc 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.091 176.094 -0.005 0.000 1.182 5 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 5 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 6 D N -0.283 120.120 120.400 0.004 0.000 2.763 6 D HA 0.524 5.163 4.640 -0.001 0.000 0.235 6 D C 0.573 176.885 176.300 0.019 0.000 1.334 6 D CA -0.390 53.614 54.000 0.007 0.000 0.950 6 D CB 1.564 42.370 40.800 0.011 0.000 1.433 6 D HN 0.137 nan 8.370 nan 0.000 0.580 7 I N 1.336 121.907 120.570 0.002 0.000 2.394 7 I HA -0.068 4.102 4.170 -0.001 0.000 0.251 7 I C 2.163 178.264 176.117 -0.025 0.000 1.136 7 I CA 0.629 61.930 61.300 0.002 0.000 1.425 7 I CB -1.125 36.838 38.000 -0.061 0.000 1.079 7 I HN 0.412 nan 8.210 nan 0.000 0.425 8 c N 1.100 119.683 118.600 -0.027 0.000 2.453 8 c HA -0.118 4.451 4.570 -0.001 0.000 0.277 8 c C 3.127 177.218 174.090 0.002 0.000 1.262 8 c CA 1.667 57.975 56.329 -0.034 0.000 1.718 8 c CB -1.400 41.105 42.510 -0.009 0.000 2.031 8 c HN 0.703 nan 8.230 nan 0.000 0.480 9 T N 0.210 114.781 114.554 0.029 0.000 2.896 9 T HA 0.206 4.555 4.350 -0.001 0.000 0.263 9 T C 1.079 175.829 174.700 0.084 0.000 1.050 9 T CA 0.900 63.029 62.100 0.047 0.000 1.140 9 T CB -0.456 68.433 68.868 0.036 0.000 0.877 9 T HN 0.534 nan 8.240 nan 0.000 0.457 10 A N 2.125 125.006 122.820 0.102 0.000 2.454 10 A HA 0.539 4.859 4.320 -0.001 0.000 0.256 10 A C 0.588 178.324 177.584 0.254 0.000 1.132 10 A CA 0.359 52.480 52.037 0.139 0.000 0.810 10 A CB -0.466 18.616 19.000 0.136 0.000 1.083 10 A HN 0.983 nan 8.150 nan 0.000 0.516 11 K N -0.612 119.876 120.400 0.147 0.000 2.395 11 K HA 0.694 5.013 4.320 -0.001 0.000 0.245 11 K C -2.396 173.876 176.600 -0.546 0.000 1.017 11 K CA -1.066 55.250 56.287 0.048 0.000 0.852 11 K CB -0.059 32.442 32.500 0.000 0.000 1.311 11 K HN 0.429 nan 8.250 nan 0.000 0.452 12 P HA -0.256 nan 4.420 nan 0.000 0.208 12 P C 1.809 178.749 177.300 -0.601 0.000 1.180 12 P CA 2.835 65.219 63.100 -1.194 0.000 0.935 12 P CB 0.134 31.458 31.700 -0.628 0.000 0.785 13 R N -0.018 120.285 120.500 -0.329 0.000 2.316 13 R HA -0.079 4.261 4.340 -0.001 0.000 0.202 13 R C 1.608 177.814 176.300 -0.156 0.000 1.029 13 R CA 1.676 57.658 56.100 -0.197 0.000 1.018 13 R CB -1.917 28.309 30.300 -0.123 0.000 0.888 13 R HN 0.321 nan 8.270 nan 0.000 0.471 14 D N -0.642 119.656 120.400 -0.169 0.000 2.271 14 D HA 0.056 4.695 4.640 -0.001 0.000 0.206 14 D C 0.076 176.323 176.300 -0.089 0.000 0.967 14 D CA 0.248 54.187 54.000 -0.101 0.000 0.867 14 D CB 0.115 40.875 40.800 -0.066 0.000 0.960 14 D HN 0.391 nan 8.370 nan 0.000 0.509 15 I N 2.881 123.375 120.570 -0.126 0.000 2.365 15 I HA 0.089 4.259 4.170 -0.001 0.000 0.291 15 I C -1.697 174.369 176.117 -0.085 0.000 1.004 15 I CA -2.410 58.845 61.300 -0.074 0.000 1.311 15 I CB 1.358 39.347 38.000 -0.018 0.000 1.401 15 I HN -0.262 nan 8.210 nan 0.000 0.491 16 P HA -0.064 nan 4.420 nan 0.000 0.242 16 P C 0.165 177.434 177.300 -0.053 0.000 1.198 16 P CA 0.369 63.437 63.100 -0.053 0.000 0.756 16 P CB -0.499 31.177 31.700 -0.041 0.000 0.911 17 M N 1.637 121.202 119.600 -0.058 0.000 2.268 17 M HA 0.294 4.774 4.480 -0.001 0.000 0.349 17 M C 0.405 176.676 176.300 -0.048 0.000 1.485 17 M CA 0.134 55.401 55.300 -0.054 0.000 1.094 17 M CB -1.058 31.517 32.600 -0.041 0.000 1.843 17 M HN 0.278 nan 8.290 nan 0.000 0.460 18 N N 2.954 121.633 118.700 -0.035 0.000 3.261 18 N HA 0.383 5.122 4.740 -0.001 0.000 0.227 18 N C -3.547 171.962 175.510 -0.002 0.000 1.338 18 N CA -1.040 52.002 53.050 -0.014 0.000 0.833 18 N CB 0.119 38.596 38.487 -0.017 0.000 1.606 18 N HN 0.416 nan 8.380 nan 0.000 0.649 19 P HA 0.034 nan 4.420 nan 0.000 0.270 19 P C 1.624 178.944 177.300 0.034 0.000 1.221 19 P CA -0.410 62.702 63.100 0.019 0.000 0.788 19 P CB 0.927 32.645 31.700 0.030 0.000 0.904 20 M N 0.577 120.200 119.600 0.037 0.000 2.286 20 M HA -0.178 4.301 4.480 -0.001 0.000 0.262 20 M C 1.042 177.365 176.300 0.039 0.000 1.071 20 M CA 1.941 57.260 55.300 0.032 0.000 1.091 20 M CB -0.629 31.985 32.600 0.025 0.000 1.260 20 M HN 0.313 nan 8.290 nan 0.000 0.442 21 c N 0.109 118.738 118.600 0.048 0.000 2.820 21 c HA 0.508 5.078 4.570 -0.001 0.000 0.287 21 c C 0.589 174.733 174.090 0.089 0.000 1.664 21 c CA -0.066 56.301 56.329 0.064 0.000 2.071 21 c CB 0.929 43.479 42.510 0.066 0.000 2.008 21 c HN 0.570 nan 8.230 nan 0.000 0.619 22 I N -0.130 120.512 120.570 0.120 0.000 2.768 22 I HA 0.566 4.735 4.170 -0.001 0.000 0.298 22 I C -2.176 174.082 176.117 0.235 0.000 1.672 22 I CA -0.489 60.900 61.300 0.148 0.000 0.962 22 I CB 1.458 39.518 38.000 0.101 0.000 1.409 22 I HN 0.869 nan 8.210 nan 0.000 0.549 23 Y N 4.112 124.455 120.300 0.071 0.000 2.465 23 Y HA 0.786 5.335 4.550 -0.001 0.000 0.323 23 Y C -0.462 175.484 175.900 0.078 0.000 1.191 23 Y CA 0.211 58.354 58.100 0.071 0.000 1.082 23 Y CB 0.837 39.344 38.460 0.079 0.000 1.334 23 Y HN 1.302 nan 8.280 nan 0.000 0.449 44 T N -1.174 113.462 114.554 0.137 0.000 3.067 44 T HA 0.041 4.390 4.350 -0.001 0.000 0.261 44 T C 1.070 175.839 174.700 0.116 0.000 1.110 44 T CA 1.500 63.718 62.100 0.197 0.000 1.113 44 T CB -0.532 68.596 68.868 0.434 0.000 0.917 44 T HN 0.292 nan 8.240 nan 0.000 0.499 45 N N 1.534 120.294 118.700 0.099 0.000 2.659 45 N HA -0.035 4.704 4.740 -0.001 0.000 0.194 45 N C 2.121 177.666 175.510 0.059 0.000 1.140 45 N CA 1.223 54.317 53.050 0.072 0.000 0.936 45 N CB -0.559 37.955 38.487 0.045 0.000 0.970 45 N HN 0.711 nan 8.380 nan 0.000 0.449 46 R N 0.324 120.838 120.500 0.024 0.000 2.093 46 R HA 0.163 4.503 4.340 -0.001 0.000 0.224 46 R C 2.190 178.508 176.300 0.029 0.000 1.101 46 R CA 1.125 57.256 56.100 0.053 0.000 0.979 46 R CB -0.622 29.688 30.300 0.015 0.000 0.877 46 R HN 0.120 nan 8.270 nan 0.000 0.441 47 R N 0.053 120.436 120.500 -0.194 0.000 2.062 47 R HA 0.062 4.402 4.340 -0.001 0.000 0.226 47 R C 2.397 178.509 176.300 -0.313 0.000 1.125 47 R CA 1.289 57.091 56.100 -0.498 0.000 0.966 47 R CB -0.750 28.626 30.300 -1.541 0.000 0.861 47 R HN 0.261 nan 8.270 nan 0.000 0.433 48 V N -0.549 119.276 119.914 -0.148 0.000 2.380 48 V HA -0.271 3.848 4.120 -0.001 0.000 0.251 48 V C 1.774 177.903 176.094 0.059 0.000 1.063 48 V CA 1.843 64.156 62.300 0.023 0.000 1.055 48 V CB -0.497 31.382 31.823 0.094 0.000 0.657 48 V HN 0.484 nan 8.190 nan 0.000 0.455 49 W N 0.868 122.112 121.300 -0.094 0.000 2.476 49 W HA -0.027 4.633 4.660 -0.001 0.000 0.281 49 W C 2.300 178.774 176.519 -0.075 0.000 1.230 49 W CA 1.214 58.516 57.345 -0.071 0.000 1.287 49 W CB 0.019 29.444 29.460 -0.057 0.000 1.108 49 W HN 0.276 nan 8.180 nan 0.000 0.567 50 E N -0.087 120.077 120.200 -0.060 0.000 2.216 50 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 50 E C 1.949 178.441 176.600 -0.181 0.000 0.988 50 E CA 0.979 57.263 56.400 -0.193 0.000 0.834 50 E CB -0.334 29.308 29.700 -0.096 0.000 0.772 50 E HN 0.226 nan 8.360 nan 0.000 0.479 51 L N 1.148 122.293 121.223 -0.131 0.000 1.988 51 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 51 L C 2.395 179.177 176.870 -0.147 0.000 1.071 51 L CA 2.300 57.091 54.840 -0.082 0.000 0.744 51 L CB -0.871 41.142 42.059 -0.077 0.000 0.893 51 L HN 0.069 nan 8.230 nan 0.000 0.433 52 S N -1.026 114.563 115.700 -0.185 0.000 2.387 52 S HA -0.291 4.178 4.470 -0.001 0.000 0.230 52 S C 2.202 176.669 174.600 -0.222 0.000 1.035 52 S CA 1.739 59.826 58.200 -0.188 0.000 1.014 52 S CB -0.917 62.188 63.200 -0.157 0.000 0.836 52 S HN 0.419 nan 8.310 nan 0.000 0.466 53 K N 1.162 121.357 120.400 -0.342 0.000 2.097 53 K HA 0.273 4.592 4.320 -0.001 0.000 0.205 53 K C 2.490 178.976 176.600 -0.190 0.000 1.050 53 K CA 1.080 57.162 56.287 -0.341 0.000 0.938 53 K CB -1.300 30.888 32.500 -0.521 0.000 0.718 53 K HN 0.675 nan 8.250 nan 0.000 0.442 54 A N 0.921 123.652 122.820 -0.149 0.000 1.877 54 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 54 A C 2.137 179.691 177.584 -0.051 0.000 1.186 54 A CA 2.057 54.041 52.037 -0.089 0.000 0.620 54 A CB -0.875 18.093 19.000 -0.053 0.000 0.822 54 A HN 0.725 nan 8.150 nan 0.000 0.443 55 N N -0.211 118.462 118.700 -0.045 0.000 2.043 55 N HA -0.136 4.603 4.740 -0.001 0.000 0.193 55 N C 2.018 177.591 175.510 0.104 0.000 1.037 55 N CA 1.497 54.575 53.050 0.046 0.000 0.851 55 N CB -0.154 38.331 38.487 -0.003 0.000 1.027 55 N HN 0.418 nan 8.380 nan 0.000 0.422 56 S N 0.595 116.304 115.700 0.016 0.000 2.370 56 S HA -0.157 4.312 4.470 -0.001 0.000 0.226 56 S C 1.810 176.422 174.600 0.020 0.000 1.033 56 S CA 0.948 59.161 58.200 0.021 0.000 1.011 56 S CB -0.222 62.952 63.200 -0.043 0.000 0.852 56 S HN 0.294 nan 8.310 nan 0.000 0.457 57 R N -0.148 120.345 120.500 -0.013 0.000 2.091 57 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 57 R C 2.126 178.430 176.300 0.007 0.000 1.136 57 R CA 1.644 57.732 56.100 -0.020 0.000 0.959 57 R CB -0.385 29.890 30.300 -0.041 0.000 0.856 57 R HN 0.474 nan 8.270 nan 0.000 0.437 58 F N 0.875 120.786 119.950 -0.064 0.000 2.146 58 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 58 F C 2.027 177.855 175.800 0.047 0.000 1.096 58 F CA 1.240 59.198 58.000 -0.070 0.000 1.275 58 F CB -0.558 38.362 39.000 -0.134 0.000 1.008 58 F HN 0.073 nan 8.300 nan 0.000 0.480 59 A N 0.355 123.185 122.820 0.016 0.000 1.859 59 A HA -0.298 4.022 4.320 -0.001 0.000 0.217 59 A C 2.334 179.923 177.584 0.008 0.000 1.198 59 A CA 3.242 55.292 52.037 0.022 0.000 0.629 59 A CB -1.768 17.317 19.000 0.142 0.000 0.830 59 A HN 0.572 nan 8.150 nan 0.000 0.446 60 T N -3.312 111.263 114.554 0.035 0.000 2.777 60 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 60 T C 1.822 176.544 174.700 0.037 0.000 1.040 60 T CA 2.146 64.297 62.100 0.085 0.000 1.141 60 T CB -1.116 67.787 68.868 0.058 0.000 0.868 60 T HN 0.368 nan 8.240 nan 0.000 0.444 61 T N 1.524 116.041 114.554 -0.061 0.000 2.643 61 T HA -0.015 4.335 4.350 -0.001 0.000 0.264 61 T C 1.368 176.028 174.700 -0.067 0.000 1.045 61 T CA 1.480 63.545 62.100 -0.058 0.000 1.155 61 T CB -0.788 68.036 68.868 -0.073 0.000 0.863 61 T HN 0.405 nan 8.240 nan 0.000 0.420 62 F N 0.948 120.619 119.950 -0.464 0.000 2.154 62 F HA -0.184 4.343 4.527 -0.001 0.000 0.301 62 F C 2.175 177.849 175.800 -0.210 0.000 1.087 62 F CA 1.078 58.782 58.000 -0.494 0.000 1.274 62 F CB -0.528 37.838 39.000 -1.055 0.000 1.009 62 F HN 0.205 nan 8.300 nan 0.000 0.485 63 Y N 1.214 121.392 120.300 -0.203 0.000 2.181 63 Y HA -0.250 4.300 4.550 -0.001 0.000 0.288 63 Y C 2.440 178.190 175.900 -0.249 0.000 1.146 63 Y CA 2.189 60.175 58.100 -0.191 0.000 1.164 63 Y CB -0.811 37.614 38.460 -0.058 0.000 0.982 63 Y HN 0.225 nan 8.280 nan 0.000 0.515 64 Q N -0.884 118.749 119.800 -0.278 0.000 2.030 64 Q HA -0.256 4.083 4.340 -0.001 0.000 0.204 64 Q C 2.159 177.875 176.000 -0.473 0.000 0.986 64 Q CA 1.782 57.371 55.803 -0.357 0.000 0.843 64 Q CB -0.493 28.108 28.738 -0.228 0.000 0.904 64 Q HN 0.646 nan 8.270 nan 0.000 0.420 65 H N 0.102 118.907 119.070 -0.441 0.000 2.387 65 H HA -0.133 4.422 4.556 -0.001 0.000 0.299 65 H C 2.217 177.224 175.328 -0.535 0.000 1.099 65 H CA 1.300 57.086 56.048 -0.436 0.000 1.315 65 H CB -0.025 29.473 29.762 -0.439 0.000 1.380 65 H HN 0.157 nan 8.280 nan 0.000 0.513 66 L N 0.912 121.753 121.223 -0.637 0.000 2.027 66 L HA -0.067 4.273 4.340 -0.001 0.000 0.206 66 L C 2.601 179.135 176.870 -0.559 0.000 1.074 66 L CA 1.852 56.278 54.840 -0.689 0.000 0.745 66 L CB -0.857 40.684 42.059 -0.863 0.000 0.898 66 L HN 0.148 nan 8.230 nan 0.000 0.433 67 A N -0.770 121.650 122.820 -0.668 0.000 1.873 67 A HA -0.272 4.048 4.320 -0.001 0.000 0.215 67 A C 2.081 179.465 177.584 -0.334 0.000 1.186 67 A CA 1.701 53.426 52.037 -0.519 0.000 0.616 67 A CB -1.113 17.506 19.000 -0.635 0.000 0.823 67 A HN 0.581 nan 8.150 nan 0.000 0.442 68 D N 0.330 120.529 120.400 -0.335 0.000 2.203 68 D HA -0.188 4.451 4.640 -0.001 0.000 0.199 68 D C 2.037 178.223 176.300 -0.189 0.000 0.997 68 D CA 2.192 56.046 54.000 -0.244 0.000 0.863 68 D CB -0.033 40.602 40.800 -0.276 0.000 0.928 68 D HN 0.504 nan 8.370 nan 0.000 0.458 69 S N -1.880 113.696 115.700 -0.207 0.000 2.524 69 S HA 0.118 4.588 4.470 -0.001 0.000 0.216 69 S C 0.877 175.393 174.600 -0.140 0.000 0.987 69 S CA -0.290 57.817 58.200 -0.156 0.000 0.909 69 S CB 0.220 63.326 63.200 -0.157 0.000 0.781 69 S HN 0.086 nan 8.310 nan 0.000 0.521 70 K N 1.596 121.896 120.400 -0.168 0.000 2.267 70 K HA 0.308 4.627 4.320 -0.001 0.000 0.236 70 K C -0.419 176.123 176.600 -0.097 0.000 1.030 70 K CA -0.864 55.345 56.287 -0.130 0.000 0.930 70 K CB 0.323 32.729 32.500 -0.156 0.000 1.182 70 K HN 0.121 nan 8.250 nan 0.000 0.474 71 N N 1.374 120.034 118.700 -0.066 0.000 2.488 71 N HA -0.031 4.709 4.740 -0.001 0.000 0.274 71 N C -0.337 175.150 175.510 -0.039 0.000 1.111 71 N CA 0.129 53.153 53.050 -0.043 0.000 0.974 71 N CB 1.052 39.526 38.487 -0.022 0.000 1.089 71 N HN 0.402 nan 8.380 nan 0.000 0.465 72 D N 2.458 122.839 120.400 -0.032 0.000 2.332 72 D HA -0.174 4.465 4.640 -0.001 0.000 0.209 72 D C 0.197 176.502 176.300 0.007 0.000 0.988 72 D CA 1.521 55.511 54.000 -0.016 0.000 0.912 72 D CB 0.035 40.831 40.800 -0.006 0.000 0.899 72 D HN 0.597 nan 8.370 nan 0.000 0.477 73 N N -0.131 118.576 118.700 0.010 0.000 2.204 73 N HA 0.060 4.799 4.740 -0.001 0.000 0.219 73 N C -0.972 174.550 175.510 0.021 0.000 1.151 73 N CA -0.182 52.886 53.050 0.031 0.000 0.867 73 N CB 0.737 39.253 38.487 0.048 0.000 1.043 73 N HN -0.008 nan 8.380 nan 0.000 0.516 74 D N 0.100 120.500 120.400 -0.000 0.000 2.304 74 D HA 0.098 4.737 4.640 -0.001 0.000 0.247 74 D C 0.085 176.385 176.300 -0.001 0.000 1.089 74 D CA -0.055 53.942 54.000 -0.005 0.000 0.910 74 D CB 0.597 41.383 40.800 -0.023 0.000 1.199 74 D HN 0.008 nan 8.370 nan 0.000 0.426 75 N N 0.575 119.278 118.700 0.005 0.000 2.508 75 N HA 0.319 5.059 4.740 -0.001 0.000 0.264 75 N C -0.574 174.971 175.510 0.060 0.000 1.216 75 N CA 0.158 53.218 53.050 0.017 0.000 0.943 75 N CB 0.523 39.021 38.487 0.018 0.000 1.113 75 N HN 0.303 nan 8.380 nan 0.000 0.447 76 I N 1.961 122.597 120.570 0.110 0.000 2.610 76 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 76 I C -1.412 174.905 176.117 0.333 0.000 1.163 76 I CA -0.690 60.716 61.300 0.177 0.000 1.044 76 I CB 1.576 39.663 38.000 0.145 0.000 1.251 76 I HN 0.293 nan 8.210 nan 0.000 0.424 77 F N 7.931 128.009 119.950 0.214 0.000 2.619 77 F HA 0.854 5.381 4.527 -0.001 0.000 0.308 77 F C -1.727 174.333 175.800 0.432 0.000 1.097 77 F CA -0.748 57.401 58.000 0.247 0.000 0.953 77 F CB 1.867 40.967 39.000 0.165 0.000 1.287 77 F HN 0.343 nan 8.300 nan 0.000 0.446 78 L N 1.478 122.482 121.223 -0.364 0.000 2.921 78 L HA 0.561 4.900 4.340 -0.001 0.000 0.261 78 L C -1.724 175.099 176.870 -0.079 0.000 0.984 78 L CA -0.854 54.022 54.840 0.059 0.000 0.951 78 L CB 1.538 43.761 42.059 0.273 0.000 1.495 78 L HN 0.515 nan 8.230 nan 0.000 0.414 79 S N 1.712 117.517 115.700 0.175 0.000 2.434 79 S HA 0.537 5.007 4.470 -0.001 0.000 0.318 79 S C -1.508 173.074 174.600 -0.030 0.000 1.062 79 S CA -1.349 56.804 58.200 -0.079 0.000 1.116 79 S CB 0.754 63.817 63.200 -0.229 0.000 0.977 79 S HN 0.670 nan 8.310 nan 0.000 0.480 80 P HA -0.111 nan 4.420 nan 0.000 0.218 80 P C 1.586 178.985 177.300 0.164 0.000 1.149 80 P CA 0.438 63.604 63.100 0.110 0.000 0.817 80 P CB 0.129 31.932 31.700 0.172 0.000 0.785 81 L N 0.527 121.806 121.223 0.094 0.000 2.083 81 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 81 L C 2.712 179.702 176.870 0.199 0.000 1.083 81 L CA 2.026 56.961 54.840 0.157 0.000 0.752 81 L CB -1.651 40.465 42.059 0.095 0.000 0.899 81 L HN -0.058 nan 8.230 nan 0.000 0.433 82 S N -0.731 115.046 115.700 0.128 0.000 2.368 82 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 82 S C 2.034 176.738 174.600 0.174 0.000 1.030 82 S CA 1.675 59.969 58.200 0.157 0.000 0.999 82 S CB -0.409 62.917 63.200 0.209 0.000 0.844 82 S HN 0.505 nan 8.310 nan 0.000 0.459 83 I N 0.843 121.523 120.570 0.184 0.000 2.202 83 I HA -0.112 4.057 4.170 -0.001 0.000 0.242 83 I C 2.641 178.856 176.117 0.165 0.000 1.091 83 I CA 1.103 62.528 61.300 0.208 0.000 1.368 83 I CB -0.548 37.512 38.000 0.099 0.000 1.058 83 I HN 0.269 nan 8.210 nan 0.000 0.410 84 S N 0.272 116.046 115.700 0.124 0.000 2.383 84 S HA -0.183 4.286 4.470 -0.001 0.000 0.229 84 S C 2.049 176.714 174.600 0.108 0.000 1.030 84 S CA 2.000 60.248 58.200 0.081 0.000 1.002 84 S CB -0.360 63.029 63.200 0.314 0.000 0.829 84 S HN 0.477 nan 8.310 nan 0.000 0.467 85 T N 2.133 116.745 114.554 0.096 0.000 2.737 85 T HA 0.001 4.351 4.350 -0.001 0.000 0.265 85 T C 2.163 176.592 174.700 -0.451 0.000 1.038 85 T CA 1.190 63.113 62.100 -0.295 0.000 1.144 85 T CB -0.477 68.323 68.868 -0.113 0.000 0.866 85 T HN 0.461 nan 8.240 nan 0.000 0.434 86 A N 0.731 123.396 122.820 -0.258 0.000 1.902 86 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 86 A C 1.918 179.195 177.584 -0.512 0.000 1.181 86 A CA 1.279 53.102 52.037 -0.357 0.000 0.623 86 A CB -0.928 17.917 19.000 -0.259 0.000 0.818 86 A HN 0.487 nan 8.150 nan 0.000 0.443 87 F N -0.195 119.483 119.950 -0.453 0.000 2.456 87 F HA 0.100 4.626 4.527 -0.001 0.000 0.298 87 F C 2.599 178.123 175.800 -0.461 0.000 1.104 87 F CA 0.597 58.259 58.000 -0.564 0.000 1.435 87 F CB -0.129 38.199 39.000 -1.120 0.000 1.078 87 F HN 0.261 nan 8.300 nan 0.000 0.546 88 A N 0.007 122.643 122.820 -0.307 0.000 1.898 88 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 88 A C 2.205 179.647 177.584 -0.237 0.000 1.181 88 A CA 1.455 53.347 52.037 -0.242 0.000 0.620 88 A CB -0.638 18.090 19.000 -0.454 0.000 0.819 88 A HN 0.301 nan 8.150 nan 0.000 0.442 89 M N -0.590 118.648 119.600 -0.603 0.000 2.080 89 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 89 M C 2.241 178.433 176.300 -0.179 0.000 1.068 89 M CA 2.136 57.129 55.300 -0.513 0.000 1.109 89 M CB -0.873 31.371 32.600 -0.593 0.000 1.342 89 M HN 0.422 nan 8.290 nan 0.000 0.405 90 T N 0.234 114.646 114.554 -0.236 0.000 2.759 90 T HA -0.188 4.162 4.350 -0.001 0.000 0.269 90 T C 1.763 176.433 174.700 -0.051 0.000 1.042 90 T CA 1.286 63.285 62.100 -0.169 0.000 1.140 90 T CB -0.279 68.399 68.868 -0.316 0.000 0.864 90 T HN 0.352 nan 8.240 nan 0.000 0.455 91 K N 0.759 121.162 120.400 0.006 0.000 2.103 91 K HA -0.053 4.266 4.320 -0.001 0.000 0.207 91 K C 2.176 178.851 176.600 0.124 0.000 1.048 91 K CA 0.967 57.319 56.287 0.109 0.000 0.930 91 K CB -0.399 32.216 32.500 0.192 0.000 0.716 91 K HN 0.344 nan 8.250 nan 0.000 0.444 92 L N -0.514 120.761 121.223 0.086 0.000 2.137 92 L HA -0.191 4.148 4.340 -0.001 0.000 0.213 92 L C 2.045 178.974 176.870 0.098 0.000 1.085 92 L CA 1.473 56.327 54.840 0.023 0.000 0.760 92 L CB -0.343 41.745 42.059 0.050 0.000 0.893 92 L HN 0.346 nan 8.230 nan 0.000 0.434 93 G N -1.343 107.459 108.800 0.003 0.000 3.277 93 G HA2 0.432 4.392 3.960 -0.001 0.000 0.243 93 G HA3 0.432 4.392 3.960 -0.001 0.000 0.243 93 G C 0.397 175.234 174.900 -0.105 0.000 1.107 93 G CA 0.352 45.343 45.100 -0.181 0.000 0.771 93 G HN 0.299 nan 8.290 nan 0.000 0.544 94 A N -0.621 122.184 122.820 -0.025 0.000 2.322 94 A HA 0.668 4.988 4.320 -0.001 0.000 0.269 94 A C -0.481 177.116 177.584 0.021 0.000 1.094 94 A CA -0.356 51.681 52.037 -0.001 0.000 0.807 94 A CB 0.983 20.005 19.000 0.037 0.000 1.047 94 A HN 0.355 nan 8.150 nan 0.000 0.487 95 c N 1.130 119.738 118.600 0.013 0.000 3.086 95 c HA 0.650 5.219 4.570 -0.001 0.000 0.311 95 c C 0.650 174.744 174.090 0.007 0.000 1.260 95 c CA -0.007 56.334 56.329 0.019 0.000 1.426 95 c CB 0.624 43.139 42.510 0.008 0.000 1.826 95 c HN 1.257 nan 8.230 nan 0.000 0.474 96 N N 1.576 120.278 118.700 0.004 0.000 1.293 96 N HA -0.234 4.505 4.740 -0.001 0.000 0.140 96 N C 0.336 175.803 175.510 -0.073 0.000 0.753 96 N CA 1.821 54.855 53.050 -0.025 0.000 0.979 96 N CB -0.812 37.666 38.487 -0.015 0.000 1.228 96 N HN 0.841 nan 8.380 nan 0.000 0.509 97 D N -0.900 119.466 120.400 -0.057 0.000 2.117 97 D HA 0.001 4.640 4.640 -0.001 0.000 0.197 97 D C 1.680 177.954 176.300 -0.044 0.000 0.987 97 D CA 1.960 55.920 54.000 -0.066 0.000 0.829 97 D CB -0.425 40.356 40.800 -0.031 0.000 0.961 97 D HN 0.520 nan 8.370 nan 0.000 0.460 98 T N 0.547 115.095 114.554 -0.011 0.000 2.746 98 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 98 T C 1.821 176.541 174.700 0.034 0.000 1.039 98 T CA 0.650 62.760 62.100 0.017 0.000 1.142 98 T CB -0.330 68.547 68.868 0.015 0.000 0.866 98 T HN 0.055 nan 8.240 nan 0.000 0.444 99 L N 1.189 122.425 121.223 0.022 0.000 2.083 99 L HA -0.052 4.288 4.340 -0.001 0.000 0.209 99 L C 2.527 179.432 176.870 0.058 0.000 1.083 99 L CA 1.783 56.663 54.840 0.067 0.000 0.752 99 L CB -0.793 41.312 42.059 0.076 0.000 0.899 99 L HN 0.247 nan 8.230 nan 0.000 0.433 100 Q N -1.053 118.676 119.800 -0.118 0.000 2.046 100 Q HA -0.241 4.098 4.340 -0.001 0.000 0.200 100 Q C 2.197 178.184 176.000 -0.022 0.000 0.975 100 Q CA 1.851 57.477 55.803 -0.295 0.000 0.836 100 Q CB -0.147 28.216 28.738 -0.624 0.000 0.896 100 Q HN 0.675 nan 8.270 nan 0.000 0.428 101 Q N 0.229 120.031 119.800 0.003 0.000 2.096 101 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 101 Q C 2.308 178.399 176.000 0.152 0.000 0.982 101 Q CA 1.432 57.275 55.803 0.067 0.000 0.850 101 Q CB -0.107 28.667 28.738 0.060 0.000 0.901 101 Q HN 0.422 nan 8.270 nan 0.000 0.422 102 L N -0.106 121.240 121.223 0.205 0.000 2.012 102 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 102 L C 2.516 179.651 176.870 0.442 0.000 1.073 102 L CA 0.851 55.899 54.840 0.347 0.000 0.748 102 L CB -0.379 41.859 42.059 0.298 0.000 0.891 102 L HN 0.381 nan 8.230 nan 0.000 0.431 103 M N -0.545 119.296 119.600 0.401 0.000 2.080 103 M HA -0.223 4.256 4.480 -0.001 0.000 0.260 103 M C 2.133 178.616 176.300 0.305 0.000 1.068 103 M CA 1.832 57.422 55.300 0.482 0.000 1.109 103 M CB -1.046 31.839 32.600 0.476 0.000 1.342 103 M HN 0.307 nan 8.290 nan 0.000 0.405 104 E N -0.366 119.966 120.200 0.220 0.000 2.047 104 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 104 E C 2.168 178.788 176.600 0.034 0.000 0.987 104 E CA 1.098 57.572 56.400 0.123 0.000 0.799 104 E CB -0.173 29.590 29.700 0.105 0.000 0.752 104 E HN 0.234 nan 8.360 nan 0.000 0.449 105 V N 0.729 120.650 119.914 0.012 0.000 2.343 105 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 105 V C 1.537 177.417 176.094 -0.356 0.000 1.051 105 V CA 1.595 63.800 62.300 -0.159 0.000 1.036 105 V CB -0.393 31.291 31.823 -0.232 0.000 0.654 105 V HN 0.196 nan 8.190 nan 0.000 0.451 106 F N 0.107 119.893 119.950 -0.274 0.000 2.664 106 F HA 0.275 4.801 4.527 -0.001 0.000 0.301 106 F C 1.163 176.524 175.800 -0.732 0.000 1.126 106 F CA -0.309 57.291 58.000 -0.667 0.000 1.373 106 F CB -0.172 38.200 39.000 -1.047 0.000 1.042 106 F HN -0.011 nan 8.300 nan 0.000 0.535 107 K N -0.972 119.280 120.400 -0.247 0.000 3.088 107 K HA -0.250 4.069 4.320 -0.001 0.000 0.273 107 K C 0.441 176.984 176.600 -0.095 0.000 1.111 107 K CA 0.545 56.752 56.287 -0.133 0.000 0.803 107 K CB -2.687 29.761 32.500 -0.086 0.000 1.226 107 K HN 0.318 nan 8.250 nan 0.000 0.485 108 F N 1.252 121.285 119.950 0.138 0.000 2.661 108 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 108 F C 1.854 177.709 175.800 0.092 0.000 1.137 108 F CA 0.900 58.967 58.000 0.112 0.000 1.454 108 F CB -0.125 38.955 39.000 0.134 0.000 1.103 108 F HN 0.146 nan 8.300 nan 0.000 0.577 109 D N -0.492 120.050 120.400 0.236 0.000 2.352 109 D HA -0.044 4.595 4.640 -0.001 0.000 0.236 109 D C 1.076 177.431 176.300 0.092 0.000 1.148 109 D CA 0.788 54.888 54.000 0.166 0.000 0.844 109 D CB -0.848 40.068 40.800 0.195 0.000 0.933 109 D HN 0.360 nan 8.370 nan 0.000 0.507 110 T N -2.741 111.860 114.554 0.078 0.000 3.091 110 T HA 0.292 4.641 4.350 -0.001 0.000 0.277 110 T C 0.711 175.419 174.700 0.015 0.000 0.996 110 T CA -0.495 61.623 62.100 0.029 0.000 0.897 110 T CB -0.379 68.488 68.868 -0.001 0.000 1.109 110 T HN 0.090 nan 8.240 nan 0.000 0.534 111 I N 2.598 123.193 120.570 0.042 0.000 2.282 111 I HA 0.282 4.451 4.170 -0.001 0.000 0.290 111 I C 1.675 177.794 176.117 0.002 0.000 1.090 111 I CA -0.558 60.745 61.300 0.004 0.000 1.231 111 I CB 1.069 39.088 38.000 0.031 0.000 1.434 111 I HN 0.162 nan 8.210 nan 0.000 0.487 112 S N 4.108 119.800 115.700 -0.013 0.000 2.559 112 S HA -0.335 4.134 4.470 -0.001 0.000 0.296 112 S C 1.346 175.954 174.600 0.013 0.000 1.206 112 S CA 2.251 60.449 58.200 -0.003 0.000 1.088 112 S CB -0.360 62.836 63.200 -0.008 0.000 0.943 112 S HN 0.823 nan 8.310 nan 0.000 0.467 116 S N 1.307 117.057 115.700 0.084 0.000 2.369 116 S HA -0.217 4.253 4.470 -0.001 0.000 0.225 116 S C 1.877 176.552 174.600 0.125 0.000 1.043 116 S CA 2.294 60.569 58.200 0.124 0.000 1.074 116 S CB -0.956 62.364 63.200 0.201 0.000 0.962 116 S HN 0.936 nan 8.310 nan 0.000 0.433 117 D N 1.448 121.942 120.400 0.156 0.000 2.133 117 D HA -0.250 4.389 4.640 -0.001 0.000 0.192 117 D C 2.229 178.601 176.300 0.121 0.000 1.001 117 D CA 1.923 56.033 54.000 0.183 0.000 0.844 117 D CB -1.059 39.792 40.800 0.085 0.000 0.944 117 D HN 0.574 nan 8.370 nan 0.000 0.447 118 Q N 1.137 120.970 119.800 0.054 0.000 1.998 118 Q HA -0.215 4.125 4.340 -0.001 0.000 0.209 118 Q C 2.532 178.487 176.000 -0.075 0.000 1.002 118 Q CA 2.262 58.057 55.803 -0.013 0.000 0.858 118 Q CB -1.318 27.515 28.738 0.159 0.000 0.932 118 Q HN 0.368 nan 8.270 nan 0.000 0.416 119 I N 0.952 121.572 120.570 0.083 0.000 2.203 119 I HA -0.388 3.781 4.170 -0.001 0.000 0.237 119 I C 2.348 178.436 176.117 -0.048 0.000 0.993 119 I CA 2.310 63.650 61.300 0.067 0.000 1.277 119 I CB -0.950 36.886 38.000 -0.272 0.000 0.984 119 I HN 0.666 nan 8.210 nan 0.000 0.402 120 H N -1.406 117.661 119.070 -0.004 0.000 2.466 120 H HA -0.243 4.312 4.556 -0.001 0.000 0.297 120 H C 2.165 177.420 175.328 -0.122 0.000 1.113 120 H CA 1.950 57.971 56.048 -0.046 0.000 1.273 120 H CB -0.602 29.112 29.762 -0.080 0.000 1.371 120 H HN 0.417 nan 8.280 nan 0.000 0.528 121 F N 1.055 120.870 119.950 -0.225 0.000 2.098 121 F HA -0.136 4.390 4.527 -0.001 0.000 0.294 121 F C 1.976 177.625 175.800 -0.251 0.000 1.107 121 F CA 0.826 58.622 58.000 -0.340 0.000 1.234 121 F CB -0.580 38.084 39.000 -0.560 0.000 1.002 121 F HN -0.121 nan 8.300 nan 0.000 0.472 122 F N -0.543 119.402 119.950 -0.007 0.000 2.102 122 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 122 F C 2.342 178.111 175.800 -0.052 0.000 1.105 122 F CA 1.185 59.140 58.000 -0.076 0.000 1.239 122 F CB -1.733 37.293 39.000 0.043 0.000 0.991 122 F HN -0.005 nan 8.300 nan 0.000 0.474 123 F N 0.962 120.949 119.950 0.061 0.000 2.126 123 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 123 F C 2.406 178.188 175.800 -0.029 0.000 1.096 123 F CA 0.973 59.010 58.000 0.062 0.000 1.255 123 F CB -0.992 38.073 39.000 0.109 0.000 0.997 123 F HN -0.047 nan 8.300 nan 0.000 0.479 124 A N -0.032 122.825 122.820 0.063 0.000 1.902 124 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 124 A C 2.397 179.906 177.584 -0.126 0.000 1.181 124 A CA 2.665 54.629 52.037 -0.123 0.000 0.623 124 A CB -1.311 17.496 19.000 -0.321 0.000 0.818 124 A HN 0.376 nan 8.150 nan 0.000 0.443 125 K N -0.271 119.978 120.400 -0.252 0.000 2.009 125 K HA -0.063 4.257 4.320 -0.001 0.000 0.210 125 K C 2.015 178.580 176.600 -0.059 0.000 1.049 125 K CA 1.788 57.946 56.287 -0.215 0.000 0.929 125 K CB -1.422 30.933 32.500 -0.240 0.000 0.714 125 K HN 0.545 nan 8.250 nan 0.000 0.440 126 L N 2.231 123.453 121.223 -0.003 0.000 1.990 126 L HA -0.242 4.098 4.340 -0.001 0.000 0.213 126 L C 1.824 178.678 176.870 -0.026 0.000 1.072 126 L CA 2.446 57.282 54.840 -0.006 0.000 0.755 126 L CB -0.907 41.127 42.059 -0.042 0.000 0.889 126 L HN 0.515 nan 8.230 nan 0.000 0.432 127 N N -0.577 118.172 118.700 0.082 0.000 2.149 127 N HA -0.205 4.534 4.740 -0.001 0.000 0.188 127 N C 1.900 177.389 175.510 -0.035 0.000 1.019 127 N CA 1.796 54.865 53.050 0.032 0.000 0.857 127 N CB -0.896 37.813 38.487 0.369 0.000 0.997 127 N HN 0.495 nan 8.380 nan 0.000 0.426 128 c N 0.783 119.391 118.600 0.014 0.000 2.436 128 c HA -0.093 4.477 4.570 -0.001 0.000 0.277 128 c C 2.925 177.008 174.090 -0.012 0.000 1.241 128 c CA 1.336 57.675 56.329 0.017 0.000 1.721 128 c CB -1.391 41.113 42.510 -0.009 0.000 2.043 128 c HN 0.636 nan 8.230 nan 0.000 0.472 129 R N -0.270 120.209 120.500 -0.035 0.000 2.357 129 R HA 0.270 4.610 4.340 -0.001 0.000 0.202 129 R C 1.382 177.642 176.300 -0.066 0.000 1.047 129 R CA 0.915 56.998 56.100 -0.028 0.000 1.034 129 R CB -1.035 29.257 30.300 -0.013 0.000 0.875 129 R HN 0.737 nan 8.270 nan 0.000 0.473 130 L N -2.478 118.644 121.223 -0.169 0.000 2.590 130 L HA 0.239 4.578 4.340 -0.001 0.000 0.181 130 L C 1.675 178.414 176.870 -0.219 0.000 1.134 130 L CA 0.381 55.034 54.840 -0.311 0.000 0.850 130 L CB 0.300 41.930 42.059 -0.715 0.000 1.172 130 L HN 0.350 nan 8.230 nan 0.000 0.498 131 Y N -0.103 120.255 120.300 0.097 0.000 2.510 131 Y HA 0.176 4.726 4.550 -0.001 0.000 0.273 131 Y C 1.614 177.561 175.900 0.077 0.000 1.119 131 Y CA -0.112 58.047 58.100 0.097 0.000 1.286 131 Y CB -0.562 37.959 38.460 0.101 0.000 1.061 131 Y HN -0.009 nan 8.280 nan 0.000 0.542 132 R N 1.742 122.340 120.500 0.164 0.000 2.230 132 R HA 0.674 5.014 4.340 -0.001 0.000 0.337 132 R C -0.523 175.826 176.300 0.082 0.000 1.063 132 R CA -0.650 55.519 56.100 0.115 0.000 0.935 132 R CB -0.731 29.621 30.300 0.087 0.000 1.121 132 R HN 0.314 nan 8.270 nan 0.000 0.486 133 K N 0.428 120.879 120.400 0.085 0.000 2.636 133 K HA 0.428 4.747 4.320 -0.001 0.000 0.268 133 K C -0.701 175.940 176.600 0.069 0.000 0.958 133 K CA -0.091 56.238 56.287 0.070 0.000 0.875 133 K CB 2.202 34.745 32.500 0.072 0.000 1.382 133 K HN 0.499 nan 8.250 nan 0.000 0.405 134 A N 0.835 123.688 122.820 0.055 0.000 2.610 134 A HA 0.301 4.620 4.320 -0.001 0.000 0.286 134 A C -0.005 177.609 177.584 0.050 0.000 1.306 134 A CA 0.180 52.246 52.037 0.049 0.000 0.942 134 A CB -0.674 18.349 19.000 0.039 0.000 1.112 134 A HN 0.679 nan 8.150 nan 0.000 0.527 135 N N -0.834 117.901 118.700 0.059 0.000 2.407 135 N HA 0.613 5.352 4.740 -0.001 0.000 0.277 135 N C 0.439 175.993 175.510 0.074 0.000 0.995 135 N CA 0.481 53.568 53.050 0.061 0.000 0.903 135 N CB 0.924 39.446 38.487 0.058 0.000 1.218 135 N HN 1.339 nan 8.380 nan 0.000 0.487 136 K N -0.219 120.225 120.400 0.073 0.000 3.436 136 K HA -0.048 4.271 4.320 -0.001 0.000 0.260 136 K C 1.363 178.011 176.600 0.081 0.000 1.281 136 K CA 1.717 58.056 56.287 0.087 0.000 0.925 136 K CB -2.592 29.976 32.500 0.113 0.000 1.495 136 K HN 2.395 nan 8.250 nan 0.000 0.528 137 S N -1.207 114.529 115.700 0.060 0.000 3.319 137 S HA -0.196 4.274 4.470 -0.001 0.000 0.319 137 S C 0.372 174.984 174.600 0.021 0.000 1.236 137 S CA 1.743 59.965 58.200 0.037 0.000 0.964 137 S CB -1.529 61.693 63.200 0.036 0.000 1.040 137 S HN 2.014 nan 8.310 nan 0.000 0.620 138 S N 1.425 117.160 115.700 0.058 0.000 3.681 138 S HA 0.305 4.775 4.470 -0.001 0.000 0.203 138 S C -0.220 174.421 174.600 0.068 0.000 1.408 138 S CA -0.012 58.230 58.200 0.070 0.000 0.942 138 S CB 0.360 63.665 63.200 0.176 0.000 1.437 138 S HN 0.542 nan 8.310 nan 0.000 0.482 139 K N 3.300 123.683 120.400 -0.030 0.000 2.319 139 K HA 0.066 4.385 4.320 -0.001 0.000 0.277 139 K C -0.550 176.128 176.600 0.130 0.000 1.111 139 K CA -0.078 56.234 56.287 0.041 0.000 1.093 139 K CB -0.528 31.989 32.500 0.028 0.000 0.910 139 K HN 0.504 nan 8.250 nan 0.000 0.452 140 L N 6.528 127.904 121.223 0.256 0.000 2.462 140 L HA 0.411 4.750 4.340 -0.001 0.000 0.255 140 L C -0.342 176.775 176.870 0.412 0.000 1.076 140 L CA -0.514 54.562 54.840 0.394 0.000 0.920 140 L CB 1.267 43.581 42.059 0.425 0.000 1.214 140 L HN 0.492 nan 8.230 nan 0.000 0.472 141 V N 1.052 121.143 119.914 0.296 0.000 3.438 141 V HA 0.983 5.102 4.120 -0.001 0.000 0.298 141 V C -0.144 175.824 176.094 -0.210 0.000 1.148 141 V CA -0.190 62.177 62.300 0.112 0.000 0.994 141 V CB 1.702 33.568 31.823 0.071 0.000 1.236 141 V HN 0.813 nan 8.190 nan 0.000 0.455 142 S N -0.453 115.014 115.700 -0.387 0.000 2.604 142 S HA 0.707 5.177 4.470 -0.001 0.000 0.296 142 S C -1.029 173.419 174.600 -0.255 0.000 1.097 142 S CA 0.047 57.938 58.200 -0.515 0.000 0.883 142 S CB 0.797 63.189 63.200 -1.348 0.000 1.081 142 S HN 2.322 nan 8.310 nan 0.000 0.448 143 A N 3.899 126.658 122.820 -0.102 0.000 2.381 143 A HA 0.823 5.142 4.320 -0.001 0.000 0.299 143 A C -1.169 176.556 177.584 0.234 0.000 1.049 143 A CA -0.783 51.302 52.037 0.080 0.000 0.715 143 A CB 1.113 20.176 19.000 0.106 0.000 1.222 143 A HN 0.693 nan 8.150 nan 0.000 0.428 144 N N 1.458 120.262 118.700 0.174 0.000 2.321 144 N HA 0.667 5.407 4.740 -0.001 0.000 0.299 144 N C -0.583 174.900 175.510 -0.045 0.000 1.048 144 N CA -0.435 52.670 53.050 0.092 0.000 0.836 144 N CB 2.256 40.732 38.487 -0.018 0.000 1.269 144 N HN 0.814 nan 8.380 nan 0.000 0.486 145 R N 1.633 121.995 120.500 -0.231 0.000 2.668 145 R HA 0.521 4.860 4.340 -0.001 0.000 0.272 145 R C -1.555 174.355 176.300 -0.651 0.000 1.019 145 R CA -0.595 55.111 56.100 -0.656 0.000 0.894 145 R CB 1.303 30.740 30.300 -1.437 0.000 1.228 145 R HN 0.440 nan 8.270 nan 0.000 0.460 146 L N 3.544 124.335 121.223 -0.720 0.000 2.334 146 L HA 0.579 4.918 4.340 -0.001 0.000 0.275 146 L C -0.999 175.410 176.870 -0.769 0.000 1.036 146 L CA -0.790 53.735 54.840 -0.524 0.000 0.807 146 L CB 1.368 43.181 42.059 -0.410 0.000 1.231 146 L HN 0.566 nan 8.230 nan 0.000 0.438 147 F N 0.687 120.523 119.950 -0.190 0.000 2.610 147 F HA 0.545 5.071 4.527 -0.001 0.000 0.355 147 F C 0.636 176.476 175.800 0.068 0.000 1.140 147 F CA -0.612 57.340 58.000 -0.080 0.000 1.037 147 F CB 1.694 40.742 39.000 0.079 0.000 1.287 147 F HN 0.391 nan 8.300 nan 0.000 0.457 148 G N 0.926 109.716 108.800 -0.017 0.000 2.441 148 G HA2 0.361 4.320 3.960 -0.001 0.000 0.334 148 G HA3 0.361 4.320 3.960 -0.001 0.000 0.334 148 G C -1.371 173.662 174.900 0.222 0.000 1.161 148 G CA -0.691 44.450 45.100 0.069 0.000 0.935 148 G HN 0.482 nan 8.290 nan 0.000 0.488 149 D N -0.092 120.600 120.400 0.487 0.000 2.434 149 D HA 0.084 4.723 4.640 -0.001 0.000 0.252 149 D C 1.630 178.005 176.300 0.125 0.000 1.185 149 D CA 0.016 54.134 54.000 0.197 0.000 0.886 149 D CB 1.149 42.138 40.800 0.313 0.000 1.148 149 D HN 0.134 nan 8.370 nan 0.000 0.483 150 K N 1.885 122.259 120.400 -0.044 0.000 2.293 150 K HA -0.172 4.148 4.320 -0.001 0.000 0.204 150 K C 1.915 178.527 176.600 0.020 0.000 1.045 150 K CA 1.688 57.961 56.287 -0.022 0.000 0.933 150 K CB -0.562 31.894 32.500 -0.073 0.000 0.736 150 K HN 0.645 nan 8.250 nan 0.000 0.463 151 S N -1.269 114.447 115.700 0.027 0.000 2.511 151 S HA 0.261 4.731 4.470 -0.001 0.000 0.214 151 S C 0.718 175.313 174.600 -0.007 0.000 0.997 151 S CA -0.455 57.751 58.200 0.011 0.000 0.908 151 S CB -0.140 63.062 63.200 0.004 0.000 0.803 151 S HN 0.330 nan 8.310 nan 0.000 0.504 152 L N 1.718 122.935 121.223 -0.010 0.000 2.456 152 L HA 0.404 4.743 4.340 -0.001 0.000 0.257 152 L C -0.093 176.663 176.870 -0.190 0.000 1.162 152 L CA -0.350 54.388 54.840 -0.169 0.000 0.808 152 L CB 0.875 42.704 42.059 -0.382 0.000 1.136 152 L HN 0.075 nan 8.230 nan 0.000 0.466 153 T N 1.602 115.989 114.554 -0.278 0.000 2.788 153 T HA 0.436 4.786 4.350 -0.001 0.000 0.296 153 T C -0.383 174.146 174.700 -0.285 0.000 1.009 153 T CA -0.292 61.712 62.100 -0.160 0.000 0.949 153 T CB 0.083 68.898 68.868 -0.089 0.000 0.946 153 T HN 0.084 nan 8.240 nan 0.000 0.453 154 F N 2.725 122.685 119.950 0.018 0.000 2.382 154 F HA 0.303 4.830 4.527 -0.001 0.000 0.331 154 F C 1.304 177.132 175.800 0.046 0.000 1.121 154 F CA -0.885 57.140 58.000 0.042 0.000 1.183 154 F CB 0.620 39.663 39.000 0.073 0.000 1.207 154 F HN 0.378 nan 8.300 nan 0.000 0.555 155 N N 2.028 120.867 118.700 0.231 0.000 2.452 155 N HA -0.066 4.674 4.740 -0.001 0.000 0.266 155 N C 0.872 176.485 175.510 0.173 0.000 1.209 155 N CA 0.198 53.342 53.050 0.156 0.000 0.929 155 N CB 0.895 39.462 38.487 0.134 0.000 1.063 155 N HN 0.672 nan 8.380 nan 0.000 0.472 156 E N 2.341 122.598 120.200 0.095 0.000 2.118 156 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 156 E C 1.087 177.709 176.600 0.035 0.000 0.992 156 E CA 1.770 58.203 56.400 0.055 0.000 0.804 156 E CB 0.150 29.866 29.700 0.027 0.000 0.741 156 E HN 0.690 nan 8.360 nan 0.000 0.458 157 T N -0.530 114.055 114.554 0.052 0.000 2.812 157 T HA -0.143 4.206 4.350 -0.001 0.000 0.264 157 T C 1.420 176.140 174.700 0.035 0.000 1.042 157 T CA 1.212 63.330 62.100 0.030 0.000 1.140 157 T CB -0.565 68.325 68.868 0.036 0.000 0.870 157 T HN 0.300 nan 8.240 nan 0.000 0.445 158 Y N 1.952 122.239 120.300 -0.021 0.000 2.097 158 Y HA -0.182 4.368 4.550 -0.001 0.000 0.282 158 Y C 2.646 178.516 175.900 -0.050 0.000 1.152 158 Y CA 1.667 59.748 58.100 -0.033 0.000 1.136 158 Y CB -0.615 37.846 38.460 0.002 0.000 0.975 158 Y HN 0.158 nan 8.280 nan 0.000 0.498 159 Q N -0.387 119.303 119.800 -0.183 0.000 2.234 159 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 159 Q C 1.543 177.389 176.000 -0.256 0.000 0.980 159 Q CA 1.773 57.402 55.803 -0.289 0.000 0.869 159 Q CB -0.129 28.560 28.738 -0.083 0.000 0.912 159 Q HN 0.573 nan 8.270 nan 0.000 0.436 160 D N -0.373 119.925 120.400 -0.170 0.000 2.216 160 D HA -0.009 4.630 4.640 -0.001 0.000 0.208 160 D C 1.830 178.034 176.300 -0.160 0.000 0.960 160 D CA 0.595 54.512 54.000 -0.139 0.000 0.861 160 D CB 0.201 40.951 40.800 -0.084 0.000 0.985 160 D HN 0.317 nan 8.370 nan 0.000 0.493 161 I N 0.674 121.138 120.570 -0.176 0.000 2.353 161 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 161 I C 2.414 178.398 176.117 -0.222 0.000 1.119 161 I CA 0.496 61.689 61.300 -0.179 0.000 1.417 161 I CB -0.124 37.778 38.000 -0.163 0.000 1.078 161 I HN -0.142 nan 8.210 nan 0.000 0.421 162 S N 0.403 115.913 115.700 -0.316 0.000 2.359 162 S HA -0.279 4.191 4.470 -0.001 0.000 0.224 162 S C 1.948 176.435 174.600 -0.189 0.000 1.035 162 S CA 1.821 59.845 58.200 -0.292 0.000 1.018 162 S CB -0.290 62.548 63.200 -0.602 0.000 0.876 162 S HN 0.490 nan 8.310 nan 0.000 0.448 163 E N 0.082 120.151 120.200 -0.217 0.000 2.285 163 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 163 E C 1.847 178.370 176.600 -0.128 0.000 0.997 163 E CA 0.344 56.645 56.400 -0.164 0.000 0.845 163 E CB -0.017 29.584 29.700 -0.165 0.000 0.782 163 E HN 0.329 nan 8.360 nan 0.000 0.491 164 L N -0.198 120.940 121.223 -0.142 0.000 2.056 164 L HA -0.039 4.300 4.340 -0.001 0.000 0.202 164 L C 2.187 178.959 176.870 -0.164 0.000 1.086 164 L CA 1.264 56.028 54.840 -0.126 0.000 0.758 164 L CB -0.717 41.273 42.059 -0.115 0.000 0.912 164 L HN 0.004 nan 8.230 nan 0.000 0.446 165 V N -0.682 119.078 119.914 -0.257 0.000 2.287 165 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 165 V C 1.953 177.692 176.094 -0.592 0.000 1.053 165 V CA 2.059 64.079 62.300 -0.467 0.000 1.027 165 V CB -0.774 30.632 31.823 -0.694 0.000 0.646 165 V HN 0.530 nan 8.190 nan 0.000 0.447 166 Y N -0.248 119.979 120.300 -0.123 0.000 2.467 166 Y HA 0.491 5.041 4.550 -0.001 0.000 0.250 166 Y C 1.821 177.664 175.900 -0.097 0.000 1.155 166 Y CA 0.078 58.107 58.100 -0.118 0.000 1.249 166 Y CB 0.005 38.358 38.460 -0.178 0.000 1.146 166 Y HN 0.292 nan 8.280 nan 0.000 0.524 167 G N 0.975 109.769 108.800 -0.008 0.000 2.225 167 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.267 167 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.267 167 G C 0.157 175.026 174.900 -0.051 0.000 1.024 167 G CA 0.230 45.313 45.100 -0.027 0.000 0.784 167 G HN 0.626 nan 8.290 nan 0.000 0.507 168 A N -0.456 122.314 122.820 -0.083 0.000 2.294 168 A HA 0.838 5.157 4.320 -0.001 0.000 0.316 168 A C 0.534 177.962 177.584 -0.259 0.000 1.359 168 A CA 0.905 52.838 52.037 -0.174 0.000 0.956 168 A CB 0.350 19.241 19.000 -0.181 0.000 1.155 168 A HN 1.628 nan 8.150 nan 0.000 0.544 169 K N 2.379 122.602 120.400 -0.294 0.000 2.144 169 K HA 0.643 4.962 4.320 -0.001 0.000 0.270 169 K C -0.351 175.988 176.600 -0.435 0.000 1.005 169 K CA -0.472 55.627 56.287 -0.313 0.000 0.932 169 K CB 0.723 33.069 32.500 -0.257 0.000 1.021 169 K HN 0.819 nan 8.250 nan 0.000 0.462 170 L N 2.486 123.476 121.223 -0.389 0.000 2.283 170 L HA 0.211 4.551 4.340 -0.001 0.000 0.287 170 L C 0.330 176.953 176.870 -0.411 0.000 1.073 170 L CA -0.260 54.313 54.840 -0.445 0.000 0.822 170 L CB 1.110 42.929 42.059 -0.400 0.000 1.186 170 L HN 0.870 nan 8.230 nan 0.000 0.436 171 Q N 6.820 126.308 119.800 -0.521 0.000 2.290 171 Q HA 0.446 4.786 4.340 -0.001 0.000 0.259 171 Q C -2.452 173.402 176.000 -0.242 0.000 0.941 171 Q CA -1.875 53.697 55.803 -0.385 0.000 0.912 171 Q CB 1.955 30.399 28.738 -0.490 0.000 1.244 171 Q HN 0.366 nan 8.270 nan 0.000 0.441 172 P HA 0.268 nan 4.420 nan 0.000 0.274 172 P C -1.099 176.103 177.300 -0.163 0.000 1.231 172 P CA -0.022 63.001 63.100 -0.129 0.000 0.790 172 P CB 0.698 32.348 31.700 -0.084 0.000 0.951 173 L N 0.902 121.942 121.223 -0.304 0.000 2.556 173 L HA 0.333 4.672 4.340 -0.001 0.000 0.257 173 L C -0.718 175.783 176.870 -0.614 0.000 0.955 173 L CA -0.749 53.814 54.840 -0.462 0.000 0.850 173 L CB 2.340 44.020 42.059 -0.632 0.000 1.398 173 L HN 0.189 nan 8.230 nan 0.000 0.412 174 D N 0.716 120.878 120.400 -0.396 0.000 2.494 174 D HA 0.278 4.917 4.640 -0.001 0.000 0.217 174 D C 0.352 176.543 176.300 -0.182 0.000 1.153 174 D CA -0.048 53.803 54.000 -0.250 0.000 0.954 174 D CB 0.422 41.159 40.800 -0.105 0.000 1.034 174 D HN 0.233 nan 8.370 nan 0.000 0.518 175 F N 1.801 121.772 119.950 0.036 0.000 2.416 175 F HA 0.143 4.669 4.527 -0.001 0.000 0.296 175 F C 2.305 178.121 175.800 0.026 0.000 1.099 175 F CA 0.294 58.311 58.000 0.029 0.000 1.427 175 F CB -0.250 38.773 39.000 0.039 0.000 1.079 175 F HN 0.276 nan 8.300 nan 0.000 0.536 176 K N 0.574 121.079 120.400 0.175 0.000 1.991 176 K HA -0.192 4.127 4.320 -0.001 0.000 0.212 176 K C 2.397 179.042 176.600 0.074 0.000 1.049 176 K CA 2.088 58.441 56.287 0.109 0.000 0.932 176 K CB -0.242 32.300 32.500 0.071 0.000 0.717 176 K HN 0.371 nan 8.250 nan 0.000 0.441 177 E N 1.001 121.230 120.200 0.048 0.000 2.048 177 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 177 E C 0.702 177.325 176.600 0.038 0.000 0.956 177 E CA 0.695 57.115 56.400 0.034 0.000 0.846 177 E CB -0.503 29.207 29.700 0.016 0.000 0.827 177 E HN 0.221 nan 8.360 nan 0.000 0.466 178 N N 0.395 119.110 118.700 0.026 0.000 3.083 178 N HA 0.466 5.205 4.740 -0.001 0.000 0.260 178 N C 0.495 176.036 175.510 0.051 0.000 1.163 178 N CA 0.533 53.600 53.050 0.028 0.000 1.060 178 N CB 0.654 39.146 38.487 0.008 0.000 1.345 178 N HN 0.420 nan 8.380 nan 0.000 0.515 179 A N 1.966 124.840 122.820 0.091 0.000 1.841 179 A HA -0.116 4.203 4.320 -0.001 0.000 0.214 179 A C 1.910 179.565 177.584 0.119 0.000 1.195 179 A CA 1.310 53.444 52.037 0.161 0.000 0.611 179 A CB -0.701 18.393 19.000 0.156 0.000 0.835 179 A HN 0.588 nan 8.150 nan 0.000 0.443 180 E N -0.194 120.045 120.200 0.066 0.000 2.114 180 E HA -0.257 4.092 4.350 -0.001 0.000 0.199 180 E C 2.245 178.862 176.600 0.029 0.000 1.008 180 E CA 2.765 59.187 56.400 0.037 0.000 0.810 180 E CB -0.625 29.088 29.700 0.021 0.000 0.739 180 E HN 0.623 nan 8.360 nan 0.000 0.456 181 Q N -0.292 119.524 119.800 0.028 0.000 2.224 181 Q HA -0.031 4.309 4.340 -0.001 0.000 0.203 181 Q C 2.394 178.404 176.000 0.017 0.000 0.970 181 Q CA 1.686 57.497 55.803 0.014 0.000 0.865 181 Q CB -0.670 28.072 28.738 0.007 0.000 0.922 181 Q HN 0.386 nan 8.270 nan 0.000 0.445 182 S N -0.160 115.566 115.700 0.043 0.000 2.362 182 S HA 0.001 4.471 4.470 -0.001 0.000 0.221 182 S C 2.574 177.214 174.600 0.066 0.000 1.032 182 S CA 1.142 59.379 58.200 0.061 0.000 0.973 182 S CB -0.363 62.916 63.200 0.132 0.000 0.849 182 S HN 0.889 nan 8.310 nan 0.000 0.465 183 R N 1.290 121.832 120.500 0.071 0.000 2.105 183 R HA 0.144 4.483 4.340 -0.001 0.000 0.239 183 R C 2.321 178.596 176.300 -0.042 0.000 1.135 183 R CA 1.838 57.935 56.100 -0.005 0.000 0.967 183 R CB -1.584 28.704 30.300 -0.019 0.000 0.861 183 R HN 0.503 nan 8.270 nan 0.000 0.442 184 A N 0.256 123.064 122.820 -0.021 0.000 2.016 184 A HA 0.425 4.744 4.320 -0.001 0.000 0.217 184 A C 2.778 180.351 177.584 -0.018 0.000 1.162 184 A CA 1.310 53.333 52.037 -0.023 0.000 0.662 184 A CB -0.550 18.443 19.000 -0.012 0.000 0.812 184 A HN 0.858 nan 8.150 nan 0.000 0.450 185 A N 0.441 123.251 122.820 -0.017 0.000 1.858 185 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 185 A C 2.102 179.671 177.584 -0.026 0.000 1.190 185 A CA 1.559 53.596 52.037 0.000 0.000 0.617 185 A CB -0.618 18.383 19.000 0.001 0.000 0.827 185 A HN 0.471 nan 8.150 nan 0.000 0.443 186 I N -0.062 120.393 120.570 -0.192 0.000 2.113 186 I HA -0.285 3.885 4.170 -0.001 0.000 0.238 186 I C 2.163 178.226 176.117 -0.090 0.000 1.070 186 I CA 1.443 62.489 61.300 -0.422 0.000 1.332 186 I CB -0.581 37.022 38.000 -0.662 0.000 1.044 186 I HN 0.294 nan 8.210 nan 0.000 0.402 187 N N 1.266 119.921 118.700 -0.076 0.000 2.137 187 N HA -0.228 4.512 4.740 -0.001 0.000 0.190 187 N C 1.945 177.454 175.510 -0.002 0.000 1.017 187 N CA 2.131 55.162 53.050 -0.031 0.000 0.859 187 N CB -0.516 37.943 38.487 -0.047 0.000 1.002 187 N HN 0.429 nan 8.380 nan 0.000 0.428 188 K N -0.065 120.347 120.400 0.019 0.000 2.155 188 K HA -0.094 4.225 4.320 -0.001 0.000 0.203 188 K C 1.838 178.472 176.600 0.057 0.000 1.052 188 K CA 1.112 57.414 56.287 0.024 0.000 0.948 188 K CB -1.356 31.165 32.500 0.034 0.000 0.728 188 K HN 0.436 nan 8.250 nan 0.000 0.448 189 W N 0.605 121.894 121.300 -0.018 0.000 2.418 189 W HA -0.083 4.577 4.660 -0.001 0.000 0.292 189 W C 1.668 178.203 176.519 0.026 0.000 1.213 189 W CA 1.230 58.599 57.345 0.041 0.000 1.283 189 W CB 0.092 29.658 29.460 0.177 0.000 1.119 189 W HN 0.020 nan 8.180 nan 0.000 0.542 190 V N 0.136 120.043 119.914 -0.012 0.000 2.307 190 V HA -0.313 3.806 4.120 -0.001 0.000 0.245 190 V C 2.506 178.432 176.094 -0.280 0.000 1.045 190 V CA 2.154 64.332 62.300 -0.203 0.000 1.024 190 V CB -1.459 30.360 31.823 -0.007 0.000 0.651 190 V HN 0.313 nan 8.190 nan 0.000 0.449 191 S N 0.397 115.993 115.700 -0.173 0.000 2.365 191 S HA -0.287 4.182 4.470 -0.001 0.000 0.225 191 S C 2.000 176.459 174.600 -0.235 0.000 1.039 191 S CA 2.048 60.147 58.200 -0.168 0.000 1.033 191 S CB -0.586 62.548 63.200 -0.110 0.000 0.887 191 S HN 0.638 nan 8.310 nan 0.000 0.447 192 N N 0.410 118.948 118.700 -0.269 0.000 2.364 192 N HA -0.046 4.693 4.740 -0.001 0.000 0.183 192 N C 1.411 176.681 175.510 -0.401 0.000 1.022 192 N CA 0.864 53.738 53.050 -0.293 0.000 0.883 192 N CB -0.134 38.205 38.487 -0.247 0.000 0.965 192 N HN 0.283 nan 8.380 nan 0.000 0.438 193 K N 0.005 120.078 120.400 -0.545 0.000 2.393 193 K HA 0.092 4.411 4.320 -0.001 0.000 0.193 193 K C 0.695 177.078 176.600 -0.362 0.000 1.026 193 K CA 0.475 56.432 56.287 -0.551 0.000 1.064 193 K CB 0.214 32.183 32.500 -0.885 0.000 0.833 193 K HN 0.165 nan 8.250 nan 0.000 0.521 194 T N -1.780 112.596 114.554 -0.297 0.000 3.393 194 T HA 0.176 4.526 4.350 -0.001 0.000 0.298 194 T C -0.755 173.805 174.700 -0.234 0.000 1.004 194 T CA -0.518 61.491 62.100 -0.151 0.000 0.956 194 T CB 0.072 68.926 68.868 -0.024 0.000 1.182 194 T HN 0.099 nan 8.240 nan 0.000 0.497 195 E N 0.908 120.889 120.200 -0.365 0.000 2.389 195 E HA -0.252 4.097 4.350 -0.001 0.000 0.243 195 E C 1.224 177.684 176.600 -0.233 0.000 1.154 195 E CA 0.907 57.117 56.400 -0.317 0.000 0.723 195 E CB -2.334 27.148 29.700 -0.362 0.000 1.261 195 E HN 1.279 nan 8.360 nan 0.000 0.390 196 G N 0.117 108.791 108.800 -0.209 0.000 2.196 196 G HA2 -0.459 3.501 3.960 -0.001 0.000 0.268 196 G HA3 -0.459 3.501 3.960 -0.001 0.000 0.268 196 G C 1.125 175.900 174.900 -0.207 0.000 0.975 196 G CA 0.846 45.841 45.100 -0.175 0.000 0.648 196 G HN 0.293 nan 8.290 nan 0.000 0.538 197 R N -0.207 120.115 120.500 -0.297 0.000 2.096 197 R HA 0.075 4.415 4.340 -0.001 0.000 0.235 197 R C 1.338 177.493 176.300 -0.243 0.000 1.127 197 R CA 1.019 56.809 56.100 -0.516 0.000 0.968 197 R CB -0.308 29.520 30.300 -0.786 0.000 0.861 197 R HN 0.485 nan 8.270 nan 0.000 0.440 198 I N 1.172 121.666 120.570 -0.127 0.000 2.328 198 I HA 0.137 4.307 4.170 -0.001 0.000 0.287 198 I C 0.645 176.727 176.117 -0.059 0.000 1.012 198 I CA 0.074 61.349 61.300 -0.042 0.000 1.195 198 I CB 1.615 39.603 38.000 -0.020 0.000 1.350 198 I HN -0.085 nan 8.210 nan 0.000 0.464 199 T N 2.479 117.012 114.554 -0.035 0.000 2.985 199 T HA 0.116 4.465 4.350 -0.001 0.000 0.254 199 T C 0.735 175.415 174.700 -0.033 0.000 1.021 199 T CA 0.891 62.967 62.100 -0.040 0.000 0.957 199 T CB 0.248 69.095 68.868 -0.035 0.000 1.047 199 T HN 0.790 nan 8.240 nan 0.000 0.511 200 D N 0.661 121.044 120.400 -0.028 0.000 3.256 200 D HA 0.458 5.097 4.640 -0.001 0.000 0.332 200 D C 1.350 177.618 176.300 -0.053 0.000 1.327 200 D CA -0.134 53.841 54.000 -0.043 0.000 0.735 200 D CB -0.653 40.123 40.800 -0.041 0.000 1.280 200 D HN 0.110 nan 8.370 nan 0.000 0.572 201 V N -0.093 119.796 119.914 -0.042 0.000 2.317 201 V HA -0.095 4.024 4.120 -0.001 0.000 0.251 201 V C 1.282 177.342 176.094 -0.057 0.000 1.065 201 V CA 1.044 63.326 62.300 -0.031 0.000 1.049 201 V CB -0.558 31.260 31.823 -0.008 0.000 0.651 201 V HN 0.745 nan 8.190 nan 0.000 0.450 202 I N 2.971 123.479 120.570 -0.103 0.000 2.321 202 I HA 0.301 4.471 4.170 -0.001 0.000 0.291 202 I C -2.143 173.797 176.117 -0.295 0.000 0.998 202 I CA -2.015 59.154 61.300 -0.217 0.000 1.227 202 I CB 1.722 39.647 38.000 -0.125 0.000 1.368 202 I HN 0.126 nan 8.210 nan 0.000 0.466 203 P HA 0.089 nan 4.420 nan 0.000 0.274 203 P C -0.417 176.732 177.300 -0.251 0.000 1.231 203 P CA -0.366 62.514 63.100 -0.367 0.000 0.790 203 P CB 0.888 32.292 31.700 -0.494 0.000 0.951 204 S N -0.518 115.095 115.700 -0.146 0.000 2.572 204 S HA 0.375 4.844 4.470 -0.001 0.000 0.279 204 S C 1.077 175.633 174.600 -0.073 0.000 1.341 204 S CA 0.470 58.616 58.200 -0.089 0.000 1.043 204 S CB -0.285 62.883 63.200 -0.054 0.000 0.887 204 S HN 0.801 nan 8.310 nan 0.000 0.516 205 E N -0.353 119.821 120.200 -0.042 0.000 4.028 205 E HA -0.259 4.091 4.350 -0.001 0.000 0.343 205 E C 1.297 177.895 176.600 -0.004 0.000 0.700 205 E CA 1.896 58.288 56.400 -0.014 0.000 1.288 205 E CB -2.400 27.298 29.700 -0.004 0.000 1.677 205 E HN 1.760 nan 8.360 nan 0.000 0.424 206 A N -0.290 122.510 122.820 -0.034 0.000 1.897 206 A HA 0.497 4.817 4.320 -0.001 0.000 0.215 206 A C 1.558 179.157 177.584 0.026 0.000 1.181 206 A CA 1.217 53.270 52.037 0.027 0.000 0.620 206 A CB 0.148 19.127 19.000 -0.035 0.000 0.821 206 A HN 0.982 nan 8.150 nan 0.000 0.443 207 I N 1.900 122.452 120.570 -0.030 0.000 2.352 207 I HA 0.152 4.321 4.170 -0.001 0.000 0.290 207 I C 0.073 176.175 176.117 -0.026 0.000 1.036 207 I CA -0.296 60.954 61.300 -0.085 0.000 1.336 207 I CB 0.422 38.340 38.000 -0.137 0.000 1.407 207 I HN 0.589 nan 8.210 nan 0.000 0.497 208 N N 3.149 121.836 118.700 -0.021 0.000 2.890 208 N HA 0.418 5.157 4.740 -0.001 0.000 0.317 208 N C 0.949 176.496 175.510 0.062 0.000 1.355 208 N CA -0.347 52.721 53.050 0.030 0.000 0.803 208 N CB 0.682 39.191 38.487 0.035 0.000 1.465 208 N HN 0.388 nan 8.380 nan 0.000 0.591 209 E N 0.412 120.657 120.200 0.074 0.000 2.114 209 E HA -0.137 4.213 4.350 -0.001 0.000 0.199 209 E C 1.603 178.261 176.600 0.098 0.000 1.008 209 E CA 1.577 58.032 56.400 0.092 0.000 0.810 209 E CB -1.005 28.735 29.700 0.067 0.000 0.739 209 E HN 0.541 nan 8.360 nan 0.000 0.456 210 L N 1.363 122.629 121.223 0.072 0.000 2.627 210 L HA 0.094 4.434 4.340 -0.001 0.000 0.232 210 L C 0.434 177.330 176.870 0.043 0.000 1.150 210 L CA -0.038 54.843 54.840 0.068 0.000 0.917 210 L CB -0.219 41.884 42.059 0.073 0.000 1.104 210 L HN 0.102 nan 8.230 nan 0.000 0.445 211 T N 0.101 114.663 114.554 0.013 0.000 2.752 211 T HA 0.093 4.442 4.350 -0.001 0.000 0.295 211 T C 1.373 176.067 174.700 -0.009 0.000 0.923 211 T CA -0.186 61.837 62.100 -0.127 0.000 1.112 211 T CB 2.087 70.719 68.868 -0.393 0.000 0.884 211 T HN -0.104 nan 8.240 nan 0.000 0.525 212 V N 3.883 123.800 119.914 0.005 0.000 2.273 212 V HA 0.195 4.314 4.120 -0.001 0.000 0.242 212 V C 0.565 176.849 176.094 0.316 0.000 1.035 212 V CA 0.964 63.368 62.300 0.172 0.000 1.013 212 V CB -0.199 31.681 31.823 0.096 0.000 0.652 212 V HN 0.659 nan 8.190 nan 0.000 0.452 213 L N -1.229 120.057 121.223 0.105 0.000 2.415 213 L HA 0.696 5.035 4.340 -0.001 0.000 0.256 213 L C -1.452 175.382 176.870 -0.059 0.000 1.010 213 L CA -0.374 54.543 54.840 0.129 0.000 0.826 213 L CB 2.421 44.582 42.059 0.170 0.000 1.405 213 L HN -0.129 nan 8.230 nan 0.000 0.410 214 V N 4.369 124.301 119.914 0.030 0.000 2.447 214 V HA 0.445 4.564 4.120 -0.001 0.000 0.292 214 V C -0.784 175.367 176.094 0.095 0.000 1.021 214 V CA -0.379 61.924 62.300 0.005 0.000 0.850 214 V CB 1.453 33.267 31.823 -0.015 0.000 1.005 214 V HN 0.558 nan 8.190 nan 0.000 0.426 215 L N 5.927 127.133 121.223 -0.029 0.000 2.276 215 L HA 0.664 5.004 4.340 -0.001 0.000 0.286 215 L C -0.173 176.676 176.870 -0.035 0.000 1.061 215 L CA -0.057 54.743 54.840 -0.067 0.000 0.807 215 L CB 1.491 43.443 42.059 -0.178 0.000 1.177 215 L HN 0.371 nan 8.230 nan 0.000 0.429 216 V N 3.350 123.287 119.914 0.038 0.000 2.638 216 V HA 0.486 4.605 4.120 -0.001 0.000 0.306 216 V C -0.417 175.751 176.094 0.124 0.000 1.052 216 V CA -0.752 61.626 62.300 0.130 0.000 0.885 216 V CB 1.902 33.946 31.823 0.368 0.000 0.999 216 V HN 0.881 nan 8.190 nan 0.000 0.424 217 N N 2.580 121.330 118.700 0.084 0.000 2.335 217 N HA 0.713 5.453 4.740 -0.001 0.000 0.304 217 N C -1.044 174.523 175.510 0.095 0.000 1.135 217 N CA -0.120 52.973 53.050 0.070 0.000 0.817 217 N CB 2.824 41.304 38.487 -0.011 0.000 1.294 217 N HN 0.789 nan 8.380 nan 0.000 0.497 218 T N -0.348 114.242 114.554 0.059 0.000 2.956 218 T HA 0.592 4.941 4.350 -0.001 0.000 0.312 218 T C -0.536 174.156 174.700 -0.014 0.000 1.151 218 T CA -0.709 61.401 62.100 0.017 0.000 1.024 218 T CB 0.982 69.813 68.868 -0.062 0.000 1.140 218 T HN 0.395 nan 8.240 nan 0.000 0.473 219 I N 2.206 122.812 120.570 0.059 0.000 2.647 219 I HA 0.549 4.718 4.170 -0.001 0.000 0.295 219 I C -1.647 174.648 176.117 0.297 0.000 1.078 219 I CA -1.192 60.166 61.300 0.095 0.000 1.048 219 I CB 2.558 40.596 38.000 0.063 0.000 1.239 219 I HN 0.815 nan 8.210 nan 0.000 0.421 220 Y N 6.642 127.052 120.300 0.183 0.000 2.373 220 Y HA 0.600 5.149 4.550 -0.001 0.000 0.336 220 Y C -1.733 174.354 175.900 0.311 0.000 0.979 220 Y CA -0.885 57.342 58.100 0.211 0.000 1.080 220 Y CB 1.676 40.153 38.460 0.028 0.000 1.190 220 Y HN 0.449 nan 8.280 nan 0.000 0.446 221 F N 6.320 125.961 119.950 -0.515 0.000 2.579 221 F HA 0.797 5.324 4.527 -0.001 0.000 0.324 221 F C -1.610 173.754 175.800 -0.727 0.000 1.058 221 F CA -0.849 56.939 58.000 -0.354 0.000 0.944 221 F CB 1.728 40.694 39.000 -0.056 0.000 1.245 221 F HN 0.375 nan 8.300 nan 0.000 0.477 222 K N 2.888 122.208 120.400 -1.800 0.000 2.604 222 K HA 0.377 4.696 4.320 -0.001 0.000 0.313 222 K C -1.357 174.432 176.600 -1.352 0.000 1.206 222 K CA -0.153 55.368 56.287 -1.276 0.000 1.059 222 K CB 0.919 33.141 32.500 -0.464 0.000 1.363 222 K HN 1.024 nan 8.250 nan 0.000 0.494 223 G N 2.663 110.586 108.800 -1.461 0.000 2.537 223 G HA2 0.719 4.678 3.960 -0.001 0.000 0.308 223 G HA3 0.719 4.678 3.960 -0.001 0.000 0.308 223 G C -1.006 173.785 174.900 -0.182 0.000 1.237 223 G CA -0.713 43.969 45.100 -0.696 0.000 0.968 223 G HN 0.314 nan 8.290 nan 0.000 0.481 224 L N 0.282 121.549 121.223 0.073 0.000 2.307 224 L HA 0.374 4.714 4.340 -0.001 0.000 0.284 224 L C -0.368 176.680 176.870 0.296 0.000 1.023 224 L CA -0.787 54.118 54.840 0.108 0.000 0.810 224 L CB 1.753 43.877 42.059 0.109 0.000 1.231 224 L HN 0.595 nan 8.230 nan 0.000 0.423 225 W N 3.255 124.735 121.300 0.300 0.000 2.295 225 W HA -0.019 4.641 4.660 -0.001 0.000 0.335 225 W C 1.547 178.143 176.519 0.128 0.000 1.351 225 W CA -0.202 57.254 57.345 0.185 0.000 1.273 225 W CB 0.630 30.217 29.460 0.211 0.000 1.214 225 W HN 0.608 nan 8.180 nan 0.000 0.563 226 K N 1.440 122.069 120.400 0.382 0.000 2.209 226 K HA -0.164 4.156 4.320 -0.001 0.000 0.204 226 K C 0.932 177.605 176.600 0.122 0.000 1.048 226 K CA 1.344 57.757 56.287 0.209 0.000 0.940 226 K CB 0.042 32.633 32.500 0.151 0.000 0.729 226 K HN 0.279 nan 8.250 nan 0.000 0.451 227 S N 0.180 115.953 115.700 0.122 0.000 2.128 227 S HA 0.299 4.769 4.470 -0.001 0.000 0.157 227 S C -0.595 173.982 174.600 -0.038 0.000 1.650 227 S CA -0.463 57.721 58.200 -0.026 0.000 1.269 227 S CB 0.358 63.433 63.200 -0.208 0.000 1.227 227 S HN 0.382 nan 8.310 nan 0.000 0.405 228 K N 1.377 121.872 120.400 0.158 0.000 2.552 228 K HA 0.290 4.609 4.320 -0.001 0.000 0.276 228 K C -0.422 176.202 176.600 0.039 0.000 0.960 228 K CA 0.759 57.214 56.287 0.280 0.000 0.961 228 K CB -0.292 32.398 32.500 0.317 0.000 0.902 228 K HN 0.487 nan 8.250 nan 0.000 0.515 229 F N -0.014 120.007 119.950 0.118 0.000 2.425 229 F HA 0.419 4.946 4.527 -0.001 0.000 0.331 229 F C 0.850 176.703 175.800 0.089 0.000 1.085 229 F CA -0.599 57.430 58.000 0.048 0.000 1.028 229 F CB 2.267 41.278 39.000 0.018 0.000 1.177 229 F HN 0.393 nan 8.300 nan 0.000 0.487 230 S N 3.521 119.367 115.700 0.243 0.000 2.480 230 S HA 0.254 4.723 4.470 -0.001 0.000 0.286 230 S C -1.867 172.835 174.600 0.170 0.000 1.180 230 S CA -1.012 57.293 58.200 0.174 0.000 1.075 230 S CB 1.613 64.887 63.200 0.123 0.000 0.996 230 S HN 0.371 nan 8.310 nan 0.000 0.487 231 P HA -0.055 nan 4.420 nan 0.000 0.218 231 P C 1.640 178.992 177.300 0.087 0.000 1.149 231 P CA 1.268 64.433 63.100 0.108 0.000 0.817 231 P CB 0.075 31.828 31.700 0.088 0.000 0.785 232 E N 0.249 120.497 120.200 0.080 0.000 2.171 232 E HA -0.243 4.107 4.350 -0.001 0.000 0.197 232 E C 1.673 178.306 176.600 0.055 0.000 0.997 232 E CA 1.539 57.975 56.400 0.059 0.000 0.810 232 E CB -1.557 28.175 29.700 0.054 0.000 0.738 232 E HN 0.376 nan 8.360 nan 0.000 0.467 233 N N -0.018 118.735 118.700 0.089 0.000 2.373 233 N HA -0.011 4.729 4.740 -0.001 0.000 0.181 233 N C 0.205 175.762 175.510 0.077 0.000 1.082 233 N CA 0.504 53.604 53.050 0.084 0.000 0.885 233 N CB 0.493 39.113 38.487 0.222 0.000 0.977 233 N HN 0.323 nan 8.380 nan 0.000 0.462 234 T N 1.654 116.263 114.554 0.092 0.000 2.901 234 T HA 0.472 4.821 4.350 -0.001 0.000 0.301 234 T C 0.704 175.433 174.700 0.048 0.000 1.012 234 T CA -0.055 62.092 62.100 0.078 0.000 1.135 234 T CB 0.889 69.803 68.868 0.076 0.000 0.936 234 T HN 0.321 nan 8.240 nan 0.000 0.539 235 R N 1.313 121.842 120.500 0.048 0.000 2.673 235 R HA 0.646 4.985 4.340 -0.001 0.000 0.281 235 R C -0.593 175.734 176.300 0.045 0.000 0.991 235 R CA -1.073 55.049 56.100 0.036 0.000 0.896 235 R CB 0.536 30.849 30.300 0.022 0.000 1.201 235 R HN 0.475 nan 8.270 nan 0.000 0.457 236 K N 1.284 121.707 120.400 0.038 0.000 2.379 236 K HA 0.279 4.599 4.320 -0.001 0.000 0.284 236 K C -0.392 176.236 176.600 0.046 0.000 1.044 236 K CA -0.115 56.196 56.287 0.040 0.000 0.974 236 K CB 0.995 33.514 32.500 0.031 0.000 0.962 236 K HN 0.767 nan 8.250 nan 0.000 0.474 237 E N 1.641 121.877 120.200 0.061 0.000 2.299 237 E HA 0.435 4.785 4.350 -0.001 0.000 0.265 237 E C -0.910 175.739 176.600 0.082 0.000 0.911 237 E CA -0.768 55.675 56.400 0.072 0.000 0.789 237 E CB 1.109 30.860 29.700 0.084 0.000 1.246 237 E HN 0.390 nan 8.360 nan 0.000 0.427 238 L N 3.399 124.675 121.223 0.088 0.000 2.275 238 L HA 0.421 4.760 4.340 -0.001 0.000 0.288 238 L C -0.485 176.444 176.870 0.098 0.000 1.046 238 L CA -0.641 54.230 54.840 0.052 0.000 0.805 238 L CB 0.591 42.669 42.059 0.031 0.000 1.193 238 L HN 0.517 nan 8.230 nan 0.000 0.426 239 F N 2.785 122.666 119.950 -0.115 0.000 2.422 239 F HA 0.424 4.950 4.527 -0.001 0.000 0.333 239 F C -0.732 174.936 175.800 -0.220 0.000 1.095 239 F CA -0.451 57.522 58.000 -0.044 0.000 1.038 239 F CB 1.147 40.125 39.000 -0.037 0.000 1.156 239 F HN 0.184 nan 8.300 nan 0.000 0.483 240 Y N 4.659 124.858 120.300 -0.168 0.000 2.587 240 Y HA 0.327 4.876 4.550 -0.001 0.000 0.328 240 Y C 0.007 175.948 175.900 0.069 0.000 0.980 240 Y CA -0.979 57.105 58.100 -0.025 0.000 1.272 240 Y CB 0.713 39.110 38.460 -0.106 0.000 1.094 240 Y HN 0.386 nan 8.280 nan 0.000 0.503 241 K N 1.373 121.923 120.400 0.250 0.000 2.527 241 K HA 0.074 4.394 4.320 -0.001 0.000 0.278 241 K C 1.204 177.901 176.600 0.162 0.000 0.981 241 K CA 0.484 56.911 56.287 0.233 0.000 1.009 241 K CB 0.717 33.298 32.500 0.135 0.000 0.895 241 K HN 0.846 nan 8.250 nan 0.000 0.493 242 A N 3.360 126.263 122.820 0.139 0.000 1.958 242 A HA -0.244 4.075 4.320 -0.001 0.000 0.221 242 A C 1.293 178.920 177.584 0.072 0.000 1.178 242 A CA 2.290 54.381 52.037 0.090 0.000 0.642 242 A CB -0.723 18.320 19.000 0.073 0.000 0.816 242 A HN 0.951 nan 8.150 nan 0.000 0.453 243 D N -2.404 118.038 120.400 0.070 0.000 2.348 243 D HA 0.330 4.969 4.640 -0.001 0.000 0.248 243 D C 1.140 177.476 176.300 0.061 0.000 1.142 243 D CA 1.037 55.069 54.000 0.054 0.000 0.904 243 D CB -0.497 40.329 40.800 0.044 0.000 0.901 243 D HN 0.723 nan 8.370 nan 0.000 0.523 244 G N -1.359 107.492 108.800 0.085 0.000 2.417 244 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.233 244 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.233 244 G C 0.638 175.613 174.900 0.125 0.000 1.103 244 G CA 0.415 45.578 45.100 0.105 0.000 0.647 244 G HN 0.849 nan 8.290 nan 0.000 0.512 245 E N 0.162 120.407 120.200 0.075 0.000 2.455 245 E HA 0.598 4.948 4.350 -0.001 0.000 0.259 245 E C 0.647 177.235 176.600 -0.020 0.000 1.245 245 E CA 1.124 57.543 56.400 0.032 0.000 1.013 245 E CB 0.150 29.862 29.700 0.020 0.000 0.978 245 E HN 2.250 nan 8.360 nan 0.000 0.479 246 S N -2.139 113.490 115.700 -0.118 0.000 2.535 246 S HA 0.606 5.075 4.470 -0.001 0.000 0.272 246 S C -0.298 174.191 174.600 -0.185 0.000 1.149 246 S CA -0.362 57.657 58.200 -0.301 0.000 0.888 246 S CB 0.067 62.731 63.200 -0.893 0.000 1.110 246 S HN 1.637 nan 8.310 nan 0.000 0.463 247 c N -0.110 118.418 118.600 -0.120 0.000 3.108 247 c HA 0.951 5.521 4.570 -0.001 0.000 0.321 247 c C 0.461 174.532 174.090 -0.032 0.000 1.357 247 c CA -0.794 55.497 56.329 -0.063 0.000 1.562 247 c CB 1.009 43.495 42.510 -0.041 0.000 2.003 247 c HN 1.042 nan 8.230 nan 0.000 0.460 248 S N 0.094 115.784 115.700 -0.017 0.000 2.586 248 S HA 0.731 5.200 4.470 -0.001 0.000 0.274 248 S C -0.302 174.311 174.600 0.022 0.000 1.281 248 S CA 0.223 58.429 58.200 0.010 0.000 1.035 248 S CB 0.640 63.844 63.200 0.006 0.000 0.962 248 S HN 2.001 nan 8.310 nan 0.000 0.512 249 A N 3.151 126.003 122.820 0.054 0.000 2.402 249 A HA 0.611 4.931 4.320 -0.001 0.000 0.291 249 A C -0.404 177.216 177.584 0.061 0.000 1.051 249 A CA -0.643 51.425 52.037 0.053 0.000 0.716 249 A CB 1.395 20.455 19.000 0.101 0.000 1.223 249 A HN 0.691 nan 8.150 nan 0.000 0.425 250 S N 3.506 119.237 115.700 0.053 0.000 2.455 250 S HA 0.358 4.827 4.470 -0.001 0.000 0.278 250 S C 0.154 174.787 174.600 0.056 0.000 1.216 250 S CA -0.068 58.164 58.200 0.054 0.000 1.055 250 S CB -0.022 63.209 63.200 0.051 0.000 0.939 250 S HN 0.639 nan 8.310 nan 0.000 0.494 251 M N 4.056 123.693 119.600 0.061 0.000 2.238 251 M HA 0.397 4.876 4.480 -0.001 0.000 0.350 251 M C -0.213 176.119 176.300 0.054 0.000 1.138 251 M CA 0.061 55.398 55.300 0.062 0.000 1.040 251 M CB 1.169 33.834 32.600 0.109 0.000 1.639 251 M HN 0.491 nan 8.290 nan 0.000 0.451 252 M N 2.752 122.345 119.600 -0.011 0.000 2.359 252 M HA 0.444 4.923 4.480 -0.001 0.000 0.322 252 M C -0.887 175.473 176.300 0.101 0.000 1.166 252 M CA -0.531 54.763 55.300 -0.010 0.000 1.067 252 M CB 1.475 33.868 32.600 -0.346 0.000 1.523 252 M HN 0.566 nan 8.290 nan 0.000 0.467 253 Y N 1.255 121.597 120.300 0.070 0.000 2.571 253 Y HA 0.593 5.143 4.550 -0.001 0.000 0.341 253 Y C -1.747 174.147 175.900 -0.010 0.000 1.076 253 Y CA -0.706 57.323 58.100 -0.119 0.000 1.029 253 Y CB 1.719 39.975 38.460 -0.340 0.000 1.308 253 Y HN 0.776 nan 8.280 nan 0.000 0.461 254 Q N 1.069 120.210 119.800 -1.099 0.000 2.903 254 Q HA 0.657 4.997 4.340 -0.001 0.000 0.277 254 Q C -2.148 173.356 176.000 -0.826 0.000 0.933 254 Q CA -0.599 54.658 55.803 -0.910 0.000 0.822 254 Q CB 0.825 29.203 28.738 -0.601 0.000 1.693 254 Q HN 0.950 nan 8.270 nan 0.000 0.447 255 E N -0.114 119.785 120.200 -0.501 0.000 2.256 255 E HA 0.875 5.225 4.350 -0.001 0.000 0.267 255 E C -0.048 176.495 176.600 -0.095 0.000 0.892 255 E CA -0.509 55.736 56.400 -0.259 0.000 0.775 255 E CB 2.056 31.646 29.700 -0.182 0.000 1.207 255 E HN 1.344 nan 8.360 nan 0.000 0.420 256 G N -0.118 108.698 108.800 0.027 0.000 2.313 256 G HA2 0.463 4.422 3.960 -0.001 0.000 0.296 256 G HA3 0.463 4.422 3.960 -0.001 0.000 0.296 256 G C -1.055 173.774 174.900 -0.118 0.000 1.356 256 G CA -0.375 44.668 45.100 -0.096 0.000 0.833 256 G HN 0.610 nan 8.290 nan 0.000 0.552 257 K N -0.387 119.792 120.400 -0.369 0.000 2.276 257 K HA 0.754 5.074 4.320 -0.001 0.000 0.283 257 K C -1.136 175.104 176.600 -0.599 0.000 1.044 257 K CA -0.273 55.841 56.287 -0.288 0.000 0.944 257 K CB 0.682 33.049 32.500 -0.221 0.000 1.012 257 K HN 0.437 nan 8.250 nan 0.000 0.472 258 F N -0.079 119.829 119.950 -0.070 0.000 2.619 258 F HA 0.399 4.926 4.527 -0.001 0.000 0.308 258 F C 0.486 176.300 175.800 0.023 0.000 1.097 258 F CA -1.191 56.782 58.000 -0.044 0.000 0.953 258 F CB 1.831 40.782 39.000 -0.081 0.000 1.287 258 F HN 0.244 nan 8.300 nan 0.000 0.446 259 R N 1.815 122.451 120.500 0.228 0.000 2.442 259 R HA 0.369 4.708 4.340 -0.001 0.000 0.291 259 R C -1.395 175.048 176.300 0.239 0.000 1.069 259 R CA -0.163 56.041 56.100 0.174 0.000 1.022 259 R CB 0.710 31.083 30.300 0.123 0.000 0.976 259 R HN 0.713 nan 8.270 nan 0.000 0.443 260 Y N 1.248 121.575 120.300 0.046 0.000 2.670 260 Y HA 0.571 5.121 4.550 -0.001 0.000 0.334 260 Y C -1.511 174.382 175.900 -0.012 0.000 1.185 260 Y CA -1.207 56.897 58.100 0.007 0.000 1.053 260 Y CB 1.909 40.368 38.460 -0.000 0.000 1.298 260 Y HN 0.541 nan 8.280 nan 0.000 0.459 261 R N 2.281 122.024 120.500 -1.262 0.000 2.858 261 R HA 0.321 4.661 4.340 -0.001 0.000 0.252 261 R C -2.236 173.495 176.300 -0.947 0.000 1.063 261 R CA -0.664 54.911 56.100 -0.874 0.000 0.955 261 R CB 1.175 31.262 30.300 -0.355 0.000 1.259 261 R HN 0.836 nan 8.270 nan 0.000 0.477 262 R N 3.919 124.083 120.500 -0.560 0.000 2.215 262 R HA 0.513 4.853 4.340 -0.001 0.000 0.336 262 R C 0.058 176.229 176.300 -0.216 0.000 0.996 262 R CA -0.493 55.411 56.100 -0.327 0.000 0.847 262 R CB 0.700 30.930 30.300 -0.118 0.000 1.127 262 R HN 0.509 nan 8.270 nan 0.000 0.465 263 V N 1.775 121.548 119.914 -0.234 0.000 3.859 263 V HA 0.724 4.843 4.120 -0.001 0.000 0.277 263 V C 0.556 176.628 176.094 -0.038 0.000 1.173 263 V CA -0.593 61.636 62.300 -0.118 0.000 0.872 263 V CB 0.319 32.053 31.823 -0.149 0.000 1.240 263 V HN 0.815 nan 8.190 nan 0.000 0.437 264 A N -0.942 121.907 122.820 0.049 0.000 2.547 264 A HA 0.448 4.768 4.320 -0.001 0.000 0.233 264 A C 1.388 178.992 177.584 0.033 0.000 1.067 264 A CA 1.201 53.273 52.037 0.058 0.000 0.763 264 A CB -1.185 17.880 19.000 0.107 0.000 1.007 264 A HN 2.606 nan 8.150 nan 0.000 0.506 265 E N -0.473 119.743 120.200 0.026 0.000 3.146 265 E HA 0.006 4.355 4.350 -0.001 0.000 0.277 265 E C 1.962 178.559 176.600 -0.004 0.000 1.003 265 E CA 2.092 58.502 56.400 0.016 0.000 0.861 265 E CB -2.294 27.425 29.700 0.032 0.000 1.436 265 E HN 3.024 nan 8.360 nan 0.000 0.455 266 G N -2.209 106.579 108.800 -0.020 0.000 2.136 266 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.242 266 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.242 266 G C 0.621 175.479 174.900 -0.070 0.000 0.989 266 G CA 0.815 45.892 45.100 -0.038 0.000 0.682 266 G HN 1.562 nan 8.290 nan 0.000 0.522 267 T N 1.136 115.624 114.554 -0.109 0.000 2.916 267 T HA 0.439 4.788 4.350 -0.001 0.000 0.303 267 T C 0.447 174.985 174.700 -0.270 0.000 1.025 267 T CA 0.340 62.329 62.100 -0.185 0.000 1.142 267 T CB 1.199 69.903 68.868 -0.273 0.000 0.947 267 T HN 0.436 nan 8.240 nan 0.000 0.544 268 Q N 1.558 121.226 119.800 -0.221 0.000 2.271 268 Q HA 0.569 4.908 4.340 -0.001 0.000 0.258 268 Q C -1.023 174.802 176.000 -0.292 0.000 0.936 268 Q CA -0.735 54.929 55.803 -0.232 0.000 0.909 268 Q CB 1.871 30.627 28.738 0.030 0.000 1.253 268 Q HN 0.377 nan 8.270 nan 0.000 0.440 269 V N 3.896 123.561 119.914 -0.416 0.000 2.444 269 V HA 0.422 4.542 4.120 -0.001 0.000 0.294 269 V C -1.019 174.998 176.094 -0.128 0.000 1.022 269 V CA -0.721 61.400 62.300 -0.297 0.000 0.850 269 V CB 1.568 33.148 31.823 -0.405 0.000 0.992 269 V HN 0.544 nan 8.190 nan 0.000 0.426 270 L N 4.253 125.489 121.223 0.022 0.000 2.362 270 L HA 0.635 4.974 4.340 -0.001 0.000 0.275 270 L C -0.377 176.548 176.870 0.092 0.000 0.998 270 L CA -0.066 54.835 54.840 0.102 0.000 0.820 270 L CB 1.955 44.044 42.059 0.050 0.000 1.270 270 L HN 0.771 nan 8.230 nan 0.000 0.415 271 E N 5.149 125.423 120.200 0.123 0.000 2.114 271 E HA 0.407 4.756 4.350 -0.001 0.000 0.266 271 E C -1.586 175.114 176.600 0.168 0.000 0.896 271 E CA -0.484 56.005 56.400 0.148 0.000 0.750 271 E CB 0.899 30.688 29.700 0.149 0.000 1.121 271 E HN 0.670 nan 8.360 nan 0.000 0.413 272 L N 7.823 129.122 121.223 0.126 0.000 2.297 272 L HA 0.412 4.752 4.340 -0.001 0.000 0.277 272 L C -2.087 174.842 176.870 0.100 0.000 1.040 272 L CA -2.027 52.861 54.840 0.079 0.000 0.867 272 L CB 0.944 42.869 42.059 -0.224 0.000 1.244 272 L HN 0.386 nan 8.230 nan 0.000 0.433 273 P HA 0.147 nan 4.420 nan 0.000 0.274 273 P C -0.826 176.547 177.300 0.122 0.000 1.231 273 P CA -0.076 63.111 63.100 0.144 0.000 0.790 273 P CB 0.847 32.643 31.700 0.160 0.000 0.951 274 F N 0.301 120.472 119.950 0.369 0.000 2.408 274 F HA 0.348 4.874 4.527 -0.001 0.000 0.325 274 F C 1.519 177.462 175.800 0.238 0.000 1.082 274 F CA -0.777 57.424 58.000 0.335 0.000 1.032 274 F CB 0.621 39.816 39.000 0.324 0.000 1.259 274 F HN 0.080 nan 8.300 nan 0.000 0.503 275 K N 0.899 121.530 120.400 0.385 0.000 2.504 275 K HA 0.223 4.542 4.320 -0.001 0.000 0.278 275 K C 0.814 177.548 176.600 0.223 0.000 1.025 275 K CA 1.225 57.657 56.287 0.242 0.000 1.093 275 K CB -0.286 32.325 32.500 0.185 0.000 0.873 275 K HN 0.939 nan 8.250 nan 0.000 0.483 276 G N 3.057 111.960 108.800 0.172 0.000 2.238 276 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 276 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 276 G C 0.253 175.246 174.900 0.154 0.000 0.996 276 G CA 0.171 45.361 45.100 0.149 0.000 0.632 276 G HN 0.889 nan 8.290 nan 0.000 0.503 277 D N 0.439 120.954 120.400 0.192 0.000 3.006 277 D HA -0.208 4.431 4.640 -0.001 0.000 0.208 277 D C 1.322 177.732 176.300 0.182 0.000 1.116 277 D CA 1.872 55.980 54.000 0.179 0.000 0.998 277 D CB -0.688 40.185 40.800 0.121 0.000 1.124 277 D HN 0.704 nan 8.370 nan 0.000 0.413 278 D N 0.283 120.797 120.400 0.190 0.000 2.194 278 D HA -0.051 4.588 4.640 -0.001 0.000 0.204 278 D C 0.849 177.266 176.300 0.195 0.000 0.964 278 D CA 0.705 54.804 54.000 0.166 0.000 0.846 278 D CB 0.162 41.049 40.800 0.144 0.000 0.962 278 D HN 0.360 nan 8.370 nan 0.000 0.490 279 I N 0.784 121.521 120.570 0.279 0.000 2.465 279 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 279 I C -0.344 176.114 176.117 0.569 0.000 1.014 279 I CA -0.647 60.842 61.300 0.315 0.000 1.093 279 I CB 2.220 40.341 38.000 0.201 0.000 1.267 279 I HN -0.092 nan 8.210 nan 0.000 0.431 280 T N 3.174 118.009 114.554 0.469 0.000 2.906 280 T HA 0.624 4.974 4.350 -0.001 0.000 0.295 280 T C -0.667 174.322 174.700 0.482 0.000 1.061 280 T CA -0.873 61.493 62.100 0.443 0.000 1.000 280 T CB 2.204 71.233 68.868 0.268 0.000 1.103 280 T HN 0.562 nan 8.240 nan 0.000 0.486 281 M N 2.809 122.656 119.600 0.412 0.000 2.238 281 M HA 0.632 5.112 4.480 -0.001 0.000 0.350 281 M C -1.709 174.801 176.300 0.350 0.000 1.138 281 M CA -0.758 54.827 55.300 0.476 0.000 1.040 281 M CB 1.124 34.074 32.600 0.583 0.000 1.639 281 M HN 0.584 nan 8.290 nan 0.000 0.451 282 V N 6.728 126.874 119.914 0.386 0.000 2.357 282 V HA 0.425 4.544 4.120 -0.001 0.000 0.284 282 V C -0.220 176.116 176.094 0.404 0.000 1.018 282 V CA -0.692 61.800 62.300 0.320 0.000 0.841 282 V CB 1.320 33.289 31.823 0.244 0.000 0.991 282 V HN 0.824 nan 8.190 nan 0.000 0.437 283 L N 5.737 127.129 121.223 0.283 0.000 2.343 283 L HA 0.651 4.991 4.340 -0.001 0.000 0.275 283 L C -0.541 176.453 176.870 0.208 0.000 1.056 283 L CA -0.525 54.493 54.840 0.296 0.000 0.804 283 L CB 1.674 43.833 42.059 0.166 0.000 1.203 283 L HN 0.469 nan 8.230 nan 0.000 0.440 284 I N 3.984 124.699 120.570 0.241 0.000 2.497 284 I HA 0.312 4.481 4.170 -0.001 0.000 0.284 284 I C -0.932 175.249 176.117 0.106 0.000 1.060 284 I CA -0.326 61.026 61.300 0.086 0.000 1.071 284 I CB 1.714 39.796 38.000 0.135 0.000 1.216 284 I HN 0.371 nan 8.210 nan 0.000 0.442 285 L N 7.042 128.271 121.223 0.009 0.000 2.349 285 L HA 0.697 5.037 4.340 -0.001 0.000 0.278 285 L C -2.687 174.172 176.870 -0.019 0.000 0.996 285 L CA -1.890 52.969 54.840 0.032 0.000 0.825 285 L CB 1.595 43.645 42.059 -0.014 0.000 1.243 285 L HN 0.231 nan 8.230 nan 0.000 0.412 286 P HA 0.213 nan 4.420 nan 0.000 0.282 286 P C -0.293 177.002 177.300 -0.007 0.000 1.249 286 P CA -0.391 62.707 63.100 -0.004 0.000 0.806 286 P CB 0.986 32.704 31.700 0.031 0.000 0.984 287 K N 3.874 124.264 120.400 -0.017 0.000 2.504 287 K HA 0.022 4.342 4.320 -0.001 0.000 0.278 287 K C -1.756 174.836 176.600 -0.014 0.000 1.025 287 K CA -0.295 55.982 56.287 -0.018 0.000 1.093 287 K CB -2.107 30.383 32.500 -0.017 0.000 0.873 287 K HN 0.426 nan 8.250 nan 0.000 0.483 288 P HA -0.249 nan 4.420 nan 0.000 0.219 288 P C 1.161 178.447 177.300 -0.023 0.000 1.153 288 P CA 2.188 65.271 63.100 -0.028 0.000 0.865 288 P CB 0.236 31.909 31.700 -0.045 0.000 0.788 289 E N -1.446 118.742 120.200 -0.021 0.000 2.416 289 E HA 0.377 4.726 4.350 -0.001 0.000 0.189 289 E C 0.799 177.394 176.600 -0.008 0.000 1.091 289 E CA 0.883 57.272 56.400 -0.018 0.000 0.889 289 E CB -0.978 28.711 29.700 -0.019 0.000 1.015 289 E HN 0.449 nan 8.360 nan 0.000 0.479 290 K N -0.629 119.770 120.400 -0.002 0.000 2.318 290 K HA 0.873 5.193 4.320 -0.001 0.000 0.265 290 K C 0.014 176.625 176.600 0.017 0.000 1.055 290 K CA -0.105 56.187 56.287 0.008 0.000 0.896 290 K CB 1.333 33.840 32.500 0.012 0.000 1.479 290 K HN 0.790 nan 8.250 nan 0.000 0.449 291 S N -0.831 114.885 115.700 0.028 0.000 2.661 291 S HA 0.601 5.070 4.470 -0.001 0.000 0.285 291 S C 0.585 175.219 174.600 0.057 0.000 1.138 291 S CA -0.678 57.546 58.200 0.040 0.000 0.855 291 S CB 1.098 64.317 63.200 0.033 0.000 1.136 291 S HN 0.529 nan 8.310 nan 0.000 0.484 292 L N 1.299 122.566 121.223 0.073 0.000 2.046 292 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 292 L C 3.108 180.034 176.870 0.093 0.000 1.077 292 L CA 2.397 57.297 54.840 0.100 0.000 0.747 292 L CB -2.436 39.693 42.059 0.116 0.000 0.896 292 L HN 1.028 nan 8.230 nan 0.000 0.432 293 A N 0.526 123.383 122.820 0.061 0.000 1.920 293 A HA -0.441 3.878 4.320 -0.001 0.000 0.229 293 A C 2.628 180.240 177.584 0.046 0.000 1.516 293 A CA 3.920 55.981 52.037 0.038 0.000 0.714 293 A CB -1.159 17.852 19.000 0.019 0.000 0.845 293 A HN 0.431 nan 8.150 nan 0.000 0.493 294 K N -1.300 119.131 120.400 0.053 0.000 2.057 294 K HA 0.104 4.424 4.320 -0.001 0.000 0.206 294 K C 2.134 178.789 176.600 0.093 0.000 1.050 294 K CA 1.781 58.102 56.287 0.057 0.000 0.935 294 K CB -1.541 30.991 32.500 0.054 0.000 0.715 294 K HN 0.577 nan 8.250 nan 0.000 0.439 295 V N 1.929 121.924 119.914 0.134 0.000 2.255 295 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 295 V C 2.459 178.677 176.094 0.207 0.000 1.051 295 V CA 2.427 64.858 62.300 0.218 0.000 1.018 295 V CB -0.697 31.273 31.823 0.246 0.000 0.641 295 V HN 0.689 nan 8.190 nan 0.000 0.445 296 E N 0.171 120.481 120.200 0.184 0.000 2.051 296 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 296 E C 2.391 179.054 176.600 0.106 0.000 0.991 296 E CA 1.529 58.051 56.400 0.202 0.000 0.799 296 E CB -0.245 29.578 29.700 0.205 0.000 0.748 296 E HN 0.419 nan 8.360 nan 0.000 0.449 297 K N 0.754 121.182 120.400 0.047 0.000 2.209 297 K HA -0.129 4.191 4.320 -0.001 0.000 0.204 297 K C 1.954 178.551 176.600 -0.005 0.000 1.048 297 K CA 1.646 57.928 56.287 -0.008 0.000 0.940 297 K CB -0.348 32.139 32.500 -0.021 0.000 0.729 297 K HN 0.436 nan 8.250 nan 0.000 0.451 298 E N -0.196 120.018 120.200 0.023 0.000 2.474 298 E HA 0.298 4.648 4.350 -0.001 0.000 0.195 298 E C 0.550 177.129 176.600 -0.035 0.000 1.039 298 E CA 0.096 56.493 56.400 -0.006 0.000 0.881 298 E CB -0.107 29.601 29.700 0.012 0.000 0.970 298 E HN 0.364 nan 8.360 nan 0.000 0.486 299 L N 2.893 124.124 121.223 0.014 0.000 2.477 299 L HA 0.442 4.782 4.340 -0.001 0.000 0.272 299 L C 0.307 177.151 176.870 -0.042 0.000 1.157 299 L CA 0.901 55.742 54.840 0.002 0.000 0.889 299 L CB 0.616 42.760 42.059 0.141 0.000 1.158 299 L HN 0.284 nan 8.230 nan 0.000 0.473 300 T N 1.904 116.384 114.554 -0.123 0.000 2.868 300 T HA 0.513 4.862 4.350 -0.001 0.000 0.306 300 T C -2.310 172.297 174.700 -0.155 0.000 1.224 300 T CA -1.397 60.634 62.100 -0.115 0.000 1.012 300 T CB 1.644 70.438 68.868 -0.123 0.000 1.221 300 T HN 0.254 nan 8.240 nan 0.000 0.499 301 P HA -0.140 nan 4.420 nan 0.000 0.216 301 P C 1.480 178.680 177.300 -0.167 0.000 1.153 301 P CA 1.254 64.273 63.100 -0.135 0.000 0.858 301 P CB 0.121 31.750 31.700 -0.119 0.000 0.789 302 E N -0.394 119.709 120.200 -0.162 0.000 2.058 302 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 302 E C 2.169 178.629 176.600 -0.233 0.000 0.997 302 E CA 1.096 57.401 56.400 -0.158 0.000 0.801 302 E CB -1.631 27.991 29.700 -0.131 0.000 0.746 302 E HN 0.115 nan 8.360 nan 0.000 0.450 303 V N 2.856 122.573 119.914 -0.327 0.000 2.233 303 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 303 V C 2.550 178.203 176.094 -0.735 0.000 1.050 303 V CA 1.794 63.742 62.300 -0.587 0.000 1.010 303 V CB -0.702 30.720 31.823 -0.668 0.000 0.637 303 V HN 0.268 nan 8.190 nan 0.000 0.444 304 L N 0.036 120.933 121.223 -0.543 0.000 2.263 304 L HA -0.242 4.097 4.340 -0.001 0.000 0.216 304 L C 2.315 179.079 176.870 -0.178 0.000 1.111 304 L CA 2.269 56.900 54.840 -0.349 0.000 0.773 304 L CB -0.482 41.377 42.059 -0.333 0.000 0.906 304 L HN 0.477 nan 8.230 nan 0.000 0.439 305 Q N 0.279 119.970 119.800 -0.181 0.000 2.123 305 Q HA -0.081 4.259 4.340 -0.001 0.000 0.196 305 Q C 2.203 178.175 176.000 -0.047 0.000 0.958 305 Q CA 2.016 57.772 55.803 -0.079 0.000 0.841 305 Q CB -0.086 28.615 28.738 -0.062 0.000 0.915 305 Q HN 0.562 nan 8.270 nan 0.000 0.455 306 E N -0.020 120.108 120.200 -0.120 0.000 2.049 306 E HA -0.229 4.120 4.350 -0.001 0.000 0.198 306 E C 1.608 178.247 176.600 0.065 0.000 1.007 306 E CA 1.692 58.051 56.400 -0.068 0.000 0.809 306 E CB -1.504 28.101 29.700 -0.158 0.000 0.749 306 E HN 0.575 nan 8.360 nan 0.000 0.450 307 W N 0.345 121.614 121.300 -0.052 0.000 2.321 307 W HA -0.072 4.588 4.660 -0.001 0.000 0.306 307 W C 2.393 178.879 176.519 -0.055 0.000 1.217 307 W CA 1.122 58.430 57.345 -0.062 0.000 1.257 307 W CB -1.259 28.155 29.460 -0.078 0.000 1.145 307 W HN 0.280 nan 8.180 nan 0.000 0.509 308 L N -0.110 121.227 121.223 0.189 0.000 2.083 308 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 308 L C 1.814 178.733 176.870 0.082 0.000 1.083 308 L CA 1.334 56.238 54.840 0.106 0.000 0.752 308 L CB -0.771 41.330 42.059 0.069 0.000 0.899 308 L HN -0.153 nan 8.230 nan 0.000 0.433 309 D N -0.326 120.119 120.400 0.074 0.000 2.347 309 D HA -0.106 4.534 4.640 -0.001 0.000 0.215 309 D C 1.795 178.127 176.300 0.055 0.000 0.976 309 D CA 0.740 54.774 54.000 0.056 0.000 0.884 309 D CB 0.185 41.010 40.800 0.042 0.000 0.915 309 D HN 0.465 nan 8.370 nan 0.000 0.526 310 E N -0.146 120.096 120.200 0.070 0.000 2.364 310 E HA 0.110 4.459 4.350 -0.001 0.000 0.196 310 E C 0.552 177.167 176.600 0.025 0.000 0.990 310 E CA -0.204 56.226 56.400 0.049 0.000 0.886 310 E CB 0.578 30.317 29.700 0.064 0.000 0.866 310 E HN 0.182 nan 8.360 nan 0.000 0.493 311 L N 2.841 124.082 121.223 0.031 0.000 2.700 311 L HA -0.026 4.314 4.340 -0.001 0.000 0.272 311 L C 0.123 177.017 176.870 0.041 0.000 1.176 311 L CA 0.421 55.275 54.840 0.023 0.000 0.961 311 L CB -0.122 41.965 42.059 0.047 0.000 1.249 311 L HN 0.025 nan 8.230 nan 0.000 0.487 312 E N 2.776 123.003 120.200 0.046 0.000 2.195 312 E HA 0.235 4.584 4.350 -0.001 0.000 0.271 312 E C -0.484 176.167 176.600 0.085 0.000 0.923 312 E CA -0.656 55.777 56.400 0.056 0.000 0.790 312 E CB 1.500 31.229 29.700 0.048 0.000 1.155 312 E HN 0.434 nan 8.360 nan 0.000 0.402 313 E N 2.565 122.805 120.200 0.066 0.000 2.398 313 E HA 0.280 4.630 4.350 -0.001 0.000 0.263 313 E C -0.730 175.915 176.600 0.075 0.000 1.046 313 E CA 0.117 56.557 56.400 0.067 0.000 0.908 313 E CB 0.564 30.278 29.700 0.023 0.000 0.963 313 E HN 0.477 nan 8.360 nan 0.000 0.431 314 M N 3.301 122.951 119.600 0.084 0.000 2.643 314 M HA 0.266 4.746 4.480 -0.001 0.000 0.276 314 M C -1.718 174.602 176.300 0.034 0.000 1.200 314 M CA -0.753 54.586 55.300 0.065 0.000 0.863 314 M CB 1.820 34.489 32.600 0.115 0.000 1.711 314 M HN 0.457 nan 8.290 nan 0.000 0.492 315 M N 5.228 124.828 119.600 -0.000 0.000 2.105 315 M HA 0.532 5.012 4.480 -0.001 0.000 0.350 315 M C -1.263 175.009 176.300 -0.047 0.000 1.308 315 M CA -0.252 55.038 55.300 -0.017 0.000 1.108 315 M CB -0.058 32.526 32.600 -0.027 0.000 1.622 315 M HN 0.697 nan 8.290 nan 0.000 0.468 316 L N 2.058 123.257 121.223 -0.041 0.000 2.491 316 L HA 0.841 5.181 4.340 -0.001 0.000 0.254 316 L C -1.414 175.359 176.870 -0.162 0.000 1.048 316 L CA -1.121 53.629 54.840 -0.150 0.000 0.855 316 L CB 1.956 43.812 42.059 -0.338 0.000 1.466 316 L HN 0.193 nan 8.230 nan 0.000 0.409 317 V N 1.626 121.420 119.914 -0.199 0.000 2.398 317 V HA 0.466 4.585 4.120 -0.001 0.000 0.286 317 V C 0.020 175.960 176.094 -0.256 0.000 1.026 317 V CA -0.510 61.650 62.300 -0.234 0.000 0.868 317 V CB 1.516 33.310 31.823 -0.048 0.000 0.982 317 V HN 0.504 nan 8.190 nan 0.000 0.443 318 V N 4.857 124.516 119.914 -0.425 0.000 2.370 318 V HA 0.420 4.539 4.120 -0.001 0.000 0.283 318 V C -0.689 175.250 176.094 -0.259 0.000 1.023 318 V CA -0.557 61.530 62.300 -0.355 0.000 0.857 318 V CB 1.230 32.726 31.823 -0.546 0.000 0.985 318 V HN 0.915 nan 8.190 nan 0.000 0.443 319 H N 5.577 124.578 119.070 -0.116 0.000 2.792 319 H HA 0.683 5.238 4.556 -0.001 0.000 0.298 319 H C -0.127 175.121 175.328 -0.133 0.000 1.042 319 H CA -0.307 55.721 56.048 -0.033 0.000 1.300 319 H CB 1.278 31.034 29.762 -0.011 0.000 1.431 319 H HN 0.735 nan 8.280 nan 0.000 0.496 320 M N 2.590 122.136 119.600 -0.090 0.000 2.386 320 M HA 0.606 5.086 4.480 -0.001 0.000 0.293 320 M C -3.167 173.040 176.300 -0.155 0.000 1.120 320 M CA -2.210 52.971 55.300 -0.198 0.000 0.909 320 M CB 3.274 35.718 32.600 -0.259 0.000 1.661 320 M HN 0.128 nan 8.290 nan 0.000 0.452 321 P HA -0.001 nan 4.420 nan 0.000 0.265 321 P C -1.282 176.119 177.300 0.168 0.000 1.193 321 P CA 0.117 63.205 63.100 -0.021 0.000 0.765 321 P CB 0.524 32.148 31.700 -0.127 0.000 0.823 322 R N 4.576 125.168 120.500 0.154 0.000 2.205 322 R HA 0.348 4.687 4.340 -0.001 0.000 0.342 322 R C -0.681 175.791 176.300 0.288 0.000 1.058 322 R CA -0.208 56.002 56.100 0.183 0.000 0.904 322 R CB -0.443 29.900 30.300 0.071 0.000 1.089 322 R HN 0.466 nan 8.270 nan 0.000 0.471 323 F N 1.635 121.559 119.950 -0.045 0.000 3.168 323 F HA 0.659 5.186 4.527 -0.001 0.000 0.330 323 F C -1.662 174.049 175.800 -0.148 0.000 1.220 323 F CA -1.811 56.139 58.000 -0.084 0.000 0.960 323 F CB 0.715 39.662 39.000 -0.088 0.000 1.501 323 F HN 0.453 nan 8.300 nan 0.000 0.521 324 R N 1.297 121.503 120.500 -0.491 0.000 2.563 324 R HA 0.733 5.072 4.340 -0.001 0.000 0.262 324 R C -2.234 173.794 176.300 -0.453 0.000 1.128 324 R CA -0.704 54.962 56.100 -0.723 0.000 0.969 324 R CB 1.575 31.561 30.300 -0.524 0.000 1.251 324 R HN 1.132 nan 8.270 nan 0.000 0.442 325 I N -1.303 118.922 120.570 -0.576 0.000 2.730 325 I HA 0.670 4.840 4.170 -0.001 0.000 0.298 325 I C -1.071 174.869 176.117 -0.294 0.000 1.089 325 I CA -0.987 60.144 61.300 -0.282 0.000 1.041 325 I CB 2.766 40.698 38.000 -0.113 0.000 1.235 325 I HN 0.726 nan 8.210 nan 0.000 0.423 326 E N 2.470 122.633 120.200 -0.060 0.000 2.288 326 E HA 0.579 4.928 4.350 -0.001 0.000 0.268 326 E C -1.707 175.009 176.600 0.194 0.000 0.885 326 E CA -0.718 55.739 56.400 0.095 0.000 0.767 326 E CB 2.557 32.334 29.700 0.129 0.000 1.220 326 E HN 0.642 nan 8.360 nan 0.000 0.427 327 D N -0.029 120.553 120.400 0.304 0.000 2.661 327 D HA 0.625 5.264 4.640 -0.001 0.000 0.228 327 D C -1.425 175.110 176.300 0.391 0.000 1.210 327 D CA -0.399 53.825 54.000 0.373 0.000 0.826 327 D CB 2.063 43.156 40.800 0.488 0.000 1.542 327 D HN 0.513 nan 8.370 nan 0.000 0.447 328 G N 0.566 109.629 108.800 0.438 0.000 2.733 328 G HA2 0.735 4.694 3.960 -0.001 0.000 0.297 328 G HA3 0.735 4.694 3.960 -0.001 0.000 0.297 328 G C -1.464 173.737 174.900 0.503 0.000 1.422 328 G CA -0.791 44.489 45.100 0.301 0.000 0.942 328 G HN 0.538 nan 8.290 nan 0.000 0.510 329 F N -1.059 119.072 119.950 0.302 0.000 2.842 329 F HA 0.765 5.292 4.527 -0.001 0.000 0.319 329 F C -0.538 175.497 175.800 0.392 0.000 1.159 329 F CA -1.315 56.866 58.000 0.301 0.000 0.902 329 F CB 1.221 40.366 39.000 0.242 0.000 1.311 329 F HN 0.644 nan 8.300 nan 0.000 0.453 330 S N 0.732 116.771 115.700 0.565 0.000 2.525 330 S HA 0.556 5.025 4.470 -0.001 0.000 0.278 330 S C 0.129 174.966 174.600 0.396 0.000 1.234 330 S CA -0.713 57.704 58.200 0.362 0.000 1.058 330 S CB 0.741 64.102 63.200 0.268 0.000 0.983 330 S HN 0.732 nan 8.310 nan 0.000 0.495 331 L N 4.584 125.984 121.223 0.295 0.000 2.592 331 L HA 0.242 4.581 4.340 -0.001 0.000 0.227 331 L C 2.280 179.279 176.870 0.215 0.000 1.127 331 L CA -0.009 55.076 54.840 0.407 0.000 0.884 331 L CB -0.254 42.043 42.059 0.396 0.000 1.065 331 L HN 0.708 nan 8.230 nan 0.000 0.457 332 K N 1.389 121.784 120.400 -0.008 0.000 1.965 332 K HA -0.223 4.096 4.320 -0.001 0.000 0.214 332 K C 2.332 178.723 176.600 -0.349 0.000 1.046 332 K CA 2.092 58.104 56.287 -0.459 0.000 0.944 332 K CB -0.047 32.100 32.500 -0.589 0.000 0.726 332 K HN 0.264 nan 8.250 nan 0.000 0.441 333 E N 1.170 121.261 120.200 -0.181 0.000 2.035 333 E HA -0.329 4.020 4.350 -0.001 0.000 0.204 333 E C 1.905 178.440 176.600 -0.108 0.000 1.025 333 E CA 2.353 58.676 56.400 -0.129 0.000 0.835 333 E CB -1.161 28.499 29.700 -0.066 0.000 0.764 333 E HN 0.577 nan 8.360 nan 0.000 0.457 334 Q N 0.096 119.855 119.800 -0.068 0.000 2.124 334 Q HA 0.094 4.433 4.340 -0.001 0.000 0.202 334 Q C 2.392 178.325 176.000 -0.112 0.000 0.977 334 Q CA 1.415 57.145 55.803 -0.121 0.000 0.850 334 Q CB -0.215 28.405 28.738 -0.196 0.000 0.901 334 Q HN 0.596 nan 8.270 nan 0.000 0.429 335 L N 0.081 121.322 121.223 0.031 0.000 2.217 335 L HA -0.185 4.155 4.340 -0.001 0.000 0.211 335 L C 2.286 179.157 176.870 0.001 0.000 1.107 335 L CA 1.057 55.927 54.840 0.050 0.000 0.783 335 L CB -0.239 41.918 42.059 0.164 0.000 0.919 335 L HN 0.344 nan 8.230 nan 0.000 0.442 336 Q N -0.361 119.402 119.800 -0.061 0.000 2.049 336 Q HA -0.184 4.155 4.340 -0.001 0.000 0.198 336 Q C 1.702 177.665 176.000 -0.061 0.000 0.971 336 Q CA 1.299 57.080 55.803 -0.036 0.000 0.833 336 Q CB -0.097 28.574 28.738 -0.112 0.000 0.896 336 Q HN 0.423 nan 8.270 nan 0.000 0.434 337 D N 0.674 121.008 120.400 -0.110 0.000 2.190 337 D HA -0.175 4.464 4.640 -0.001 0.000 0.200 337 D C 1.572 177.757 176.300 -0.191 0.000 0.992 337 D CA 1.214 55.143 54.000 -0.117 0.000 0.854 337 D CB -0.084 40.651 40.800 -0.108 0.000 0.936 337 D HN 0.207 nan 8.370 nan 0.000 0.462 338 M N -0.935 118.483 119.600 -0.303 0.000 2.659 338 M HA 0.049 4.529 4.480 -0.001 0.000 0.243 338 M C 0.825 177.049 176.300 -0.128 0.000 1.111 338 M CA 0.809 55.915 55.300 -0.323 0.000 1.070 338 M CB 0.453 32.839 32.600 -0.358 0.000 1.525 338 M HN 0.179 nan 8.290 nan 0.000 0.517 339 G N 0.690 109.451 108.800 -0.064 0.000 2.154 339 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.186 339 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.186 339 G C -0.380 174.544 174.900 0.039 0.000 1.000 339 G CA -0.364 44.731 45.100 -0.008 0.000 0.664 339 G HN 0.318 nan 8.290 nan 0.000 0.513 340 L N 2.599 123.868 121.223 0.077 0.000 2.397 340 L HA 0.615 4.954 4.340 -0.001 0.000 0.263 340 L C 1.457 178.504 176.870 0.294 0.000 1.136 340 L CA 0.023 54.969 54.840 0.177 0.000 1.019 340 L CB 0.859 43.054 42.059 0.226 0.000 1.352 340 L HN 0.246 nan 8.230 nan 0.000 0.420 341 V N -0.245 119.789 119.914 0.200 0.000 2.581 341 V HA 0.095 4.215 4.120 -0.001 0.000 0.240 341 V C 1.661 177.886 176.094 0.219 0.000 1.054 341 V CA 0.589 63.018 62.300 0.215 0.000 1.076 341 V CB -0.634 31.255 31.823 0.111 0.000 0.748 341 V HN 0.426 nan 8.190 nan 0.000 0.474 342 D N 1.195 121.675 120.400 0.133 0.000 2.092 342 D HA -0.186 4.454 4.640 -0.001 0.000 0.193 342 D C 1.927 178.282 176.300 0.091 0.000 0.994 342 D CA 1.716 55.773 54.000 0.095 0.000 0.828 342 D CB -0.523 40.308 40.800 0.052 0.000 0.963 342 D HN 0.345 nan 8.370 nan 0.000 0.450 343 L N -0.600 120.642 121.223 0.032 0.000 2.357 343 L HA -0.168 4.171 4.340 -0.001 0.000 0.220 343 L C 1.095 177.842 176.870 -0.205 0.000 1.123 343 L CA 1.482 56.253 54.840 -0.115 0.000 0.782 343 L CB -0.230 41.696 42.059 -0.221 0.000 0.910 343 L HN 0.000 nan 8.230 nan 0.000 0.442 344 F N -2.317 117.730 119.950 0.162 0.000 2.704 344 F HA 0.303 4.830 4.527 -0.001 0.000 0.304 344 F C 1.424 177.358 175.800 0.222 0.000 1.094 344 F CA -0.047 58.074 58.000 0.202 0.000 1.275 344 F CB -0.127 38.957 39.000 0.139 0.000 1.073 344 F HN -0.048 nan 8.300 nan 0.000 0.586 345 S N 2.089 117.948 115.700 0.265 0.000 2.400 345 S HA 0.198 4.668 4.470 -0.001 0.000 0.295 345 S C -1.694 172.855 174.600 -0.086 0.000 1.113 345 S CA -1.455 56.799 58.200 0.089 0.000 1.064 345 S CB 0.729 63.965 63.200 0.060 0.000 0.990 345 S HN -0.115 nan 8.310 nan 0.000 0.502 346 P HA -0.099 nan 4.420 nan 0.000 0.222 346 P C 0.418 177.506 177.300 -0.353 0.000 1.142 346 P CA 1.126 63.678 63.100 -0.914 0.000 0.788 346 P CB 0.251 31.391 31.700 -0.934 0.000 0.767 347 E N -0.965 119.127 120.200 -0.181 0.000 2.094 347 E HA 0.038 4.387 4.350 -0.001 0.000 0.193 347 E C 2.354 178.929 176.600 -0.043 0.000 0.950 347 E CA 1.294 57.639 56.400 -0.092 0.000 0.842 347 E CB -1.233 28.427 29.700 -0.067 0.000 0.816 347 E HN 0.034 nan 8.360 nan 0.000 0.465 348 K N 1.111 121.499 120.400 -0.021 0.000 2.288 348 K HA 0.129 4.448 4.320 -0.001 0.000 0.201 348 K C 1.413 178.023 176.600 0.016 0.000 1.048 348 K CA 0.813 57.101 56.287 0.002 0.000 0.956 348 K CB -0.683 31.825 32.500 0.014 0.000 0.746 348 K HN 0.109 nan 8.250 nan 0.000 0.461 349 S N 1.230 116.950 115.700 0.033 0.000 2.552 349 S HA 0.190 4.660 4.470 -0.001 0.000 0.289 349 S C -0.526 174.091 174.600 0.029 0.000 1.304 349 S CA -0.008 58.222 58.200 0.050 0.000 1.063 349 S CB 0.256 63.529 63.200 0.120 0.000 0.848 349 S HN 0.366 nan 8.310 nan 0.000 0.499 350 K N 5.750 126.158 120.400 0.012 0.000 2.579 350 K HA 0.430 4.750 4.320 -0.001 0.000 0.225 350 K C -0.674 175.916 176.600 -0.017 0.000 0.992 350 K CA -0.354 55.932 56.287 -0.001 0.000 1.018 350 K CB 0.644 33.142 32.500 -0.002 0.000 1.249 350 K HN 0.686 nan 8.250 nan 0.000 0.489 351 L N 3.679 124.883 121.223 -0.031 0.000 2.637 351 L HA 0.289 4.628 4.340 -0.001 0.000 0.241 351 L C -1.448 175.369 176.870 -0.087 0.000 1.398 351 L CA -1.543 53.254 54.840 -0.073 0.000 0.895 351 L CB 1.694 43.696 42.059 -0.096 0.000 1.183 351 L HN 0.365 nan 8.230 nan 0.000 0.497 352 P HA -0.018 nan 4.420 nan 0.000 0.230 352 P C 1.276 178.527 177.300 -0.082 0.000 1.168 352 P CA 0.596 63.658 63.100 -0.063 0.000 0.793 352 P CB 0.480 32.159 31.700 -0.035 0.000 0.851 353 G N -0.172 108.568 108.800 -0.101 0.000 2.956 353 G HA2 0.004 3.964 3.960 -0.001 0.000 0.207 353 G HA3 0.004 3.964 3.960 -0.001 0.000 0.207 353 G C 1.312 176.092 174.900 -0.200 0.000 1.162 353 G CA 0.019 45.063 45.100 -0.094 0.000 0.796 353 G HN 0.238 nan 8.290 nan 0.000 0.527 354 I N -0.351 120.038 120.570 -0.301 0.000 2.726 354 I HA 0.072 4.241 4.170 -0.001 0.000 0.243 354 I C 0.390 176.480 176.117 -0.044 0.000 1.082 354 I CA 0.426 61.486 61.300 -0.400 0.000 1.447 354 I CB 0.079 37.817 38.000 -0.437 0.000 1.250 354 I HN -0.200 nan 8.210 nan 0.000 0.453 355 V N 2.040 121.881 119.914 -0.122 0.000 2.333 355 V HA 0.336 4.456 4.120 -0.001 0.000 0.274 355 V C 0.965 176.971 176.094 -0.147 0.000 1.028 355 V CA -0.139 62.023 62.300 -0.230 0.000 0.851 355 V CB 0.942 32.573 31.823 -0.320 0.000 1.000 355 V HN 0.333 nan 8.190 nan 0.000 0.456 356 A N 4.651 127.402 122.820 -0.114 0.000 1.841 356 A HA 0.010 4.329 4.320 -0.001 0.000 0.214 356 A C 0.869 178.403 177.584 -0.083 0.000 1.195 356 A CA 1.093 53.089 52.037 -0.068 0.000 0.611 356 A CB -0.066 18.913 19.000 -0.034 0.000 0.835 356 A HN 0.722 nan 8.150 nan 0.000 0.443 357 E N -2.645 117.489 120.200 -0.109 0.000 2.191 357 E HA 0.519 4.868 4.350 -0.001 0.000 0.263 357 E C 0.277 176.798 176.600 -0.131 0.000 0.881 357 E CA 0.421 56.764 56.400 -0.096 0.000 0.757 357 E CB 1.610 31.268 29.700 -0.070 0.000 1.147 357 E HN 0.537 nan 8.360 nan 0.000 0.414 358 G N 3.639 112.375 108.800 -0.107 0.000 4.025 358 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.195 358 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.195 358 G C -0.218 174.632 174.900 -0.083 0.000 1.546 358 G CA -0.498 44.538 45.100 -0.107 0.000 1.007 358 G HN 0.371 nan 8.290 nan 0.000 0.388 359 R N -0.161 120.279 120.500 -0.099 0.000 2.692 359 R HA 0.628 4.967 4.340 -0.001 0.000 0.269 359 R C -1.899 174.362 176.300 -0.066 0.000 1.030 359 R CA -0.646 55.416 56.100 -0.063 0.000 0.882 359 R CB 1.860 32.133 30.300 -0.044 0.000 1.250 359 R HN 0.116 nan 8.270 nan 0.000 0.465 360 D N 0.772 121.149 120.400 -0.038 0.000 3.120 360 D HA 0.035 4.675 4.640 -0.001 0.000 0.331 360 D C -0.788 175.504 176.300 -0.013 0.000 1.595 360 D CA 0.150 54.128 54.000 -0.036 0.000 0.771 360 D CB 0.757 41.535 40.800 -0.038 0.000 1.274 360 D HN 0.685 nan 8.370 nan 0.000 0.503 361 D N -0.035 120.370 120.400 0.007 0.000 2.582 361 D HA 0.063 4.702 4.640 -0.001 0.000 0.246 361 D C 0.717 177.078 176.300 0.103 0.000 1.334 361 D CA -0.203 53.818 54.000 0.034 0.000 0.805 361 D CB 0.695 41.512 40.800 0.028 0.000 1.087 361 D HN 0.151 nan 8.370 nan 0.000 0.499 362 L N 1.399 122.668 121.223 0.077 0.000 2.483 362 L HA 0.216 4.556 4.340 -0.001 0.000 0.276 362 L C -0.169 176.803 176.870 0.171 0.000 1.213 362 L CA -0.089 54.810 54.840 0.098 0.000 0.843 362 L CB -0.135 41.917 42.059 -0.011 0.000 1.107 362 L HN 0.111 nan 8.230 nan 0.000 0.487 363 Y N -0.191 120.083 120.300 -0.043 0.000 2.638 363 Y HA 0.635 5.185 4.550 -0.001 0.000 0.335 363 Y C -0.968 174.894 175.900 -0.064 0.000 1.155 363 Y CA -1.696 56.373 58.100 -0.052 0.000 1.046 363 Y CB 0.799 39.253 38.460 -0.010 0.000 1.303 363 Y HN 0.107 nan 8.280 nan 0.000 0.460 364 V N 3.191 122.942 119.914 -0.271 0.000 2.408 364 V HA 0.175 4.294 4.120 -0.001 0.000 0.267 364 V C 1.084 177.060 176.094 -0.197 0.000 1.047 364 V CA 0.543 62.634 62.300 -0.349 0.000 0.937 364 V CB 0.439 31.996 31.823 -0.443 0.000 0.999 364 V HN 1.049 nan 8.190 nan 0.000 0.472 365 S N 2.814 118.316 115.700 -0.329 0.000 2.357 365 S HA -0.028 4.442 4.470 -0.001 0.000 0.221 365 S C 0.547 175.228 174.600 0.135 0.000 1.031 365 S CA 0.881 59.027 58.200 -0.089 0.000 0.982 365 S CB 0.134 63.257 63.200 -0.128 0.000 0.853 365 S HN 0.787 nan 8.310 nan 0.000 0.458 366 D N -0.728 119.695 120.400 0.038 0.000 2.648 366 D HA 0.580 5.219 4.640 -0.001 0.000 0.244 366 D C -2.025 174.088 176.300 -0.312 0.000 1.244 366 D CA -0.178 53.768 54.000 -0.089 0.000 0.772 366 D CB 2.075 42.710 40.800 -0.274 0.000 1.379 366 D HN 0.401 nan 8.370 nan 0.000 0.428 367 A N 1.952 124.555 122.820 -0.361 0.000 2.335 367 A HA 0.702 5.021 4.320 -0.001 0.000 0.304 367 A C -1.429 175.866 177.584 -0.481 0.000 1.118 367 A CA -0.486 51.416 52.037 -0.225 0.000 0.757 367 A CB 0.383 19.635 19.000 0.419 0.000 1.188 367 A HN 0.274 nan 8.150 nan 0.000 0.460 368 F N 0.528 120.561 119.950 0.138 0.000 2.507 368 F HA 0.677 5.203 4.527 -0.001 0.000 0.327 368 F C 0.296 176.117 175.800 0.035 0.000 1.068 368 F CA -0.332 57.714 58.000 0.076 0.000 0.965 368 F CB 2.003 41.022 39.000 0.032 0.000 1.192 368 F HN 0.754 nan 8.300 nan 0.000 0.476 369 H N -0.166 118.875 119.070 -0.049 0.000 2.851 369 H HA 0.637 5.192 4.556 -0.001 0.000 0.372 369 H C -1.529 173.652 175.328 -0.244 0.000 1.158 369 H CA -0.643 55.269 56.048 -0.227 0.000 1.159 369 H CB 1.924 31.378 29.762 -0.513 0.000 1.757 369 H HN 0.400 nan 8.280 nan 0.000 0.546 370 K N 2.428 122.511 120.400 -0.528 0.000 2.588 370 K HA 0.797 5.116 4.320 -0.001 0.000 0.250 370 K C -1.599 174.937 176.600 -0.108 0.000 0.972 370 K CA 0.026 56.223 56.287 -0.149 0.000 0.821 370 K CB 1.293 33.769 32.500 -0.041 0.000 1.249 370 K HN 0.862 nan 8.250 nan 0.000 0.442 371 A N 2.641 125.592 122.820 0.218 0.000 2.350 371 A HA 0.984 5.304 4.320 -0.001 0.000 0.318 371 A C -1.345 176.581 177.584 0.570 0.000 1.132 371 A CA -0.667 51.630 52.037 0.434 0.000 0.811 371 A CB 1.155 20.480 19.000 0.543 0.000 1.313 371 A HN 0.985 nan 8.150 nan 0.000 0.454 372 F N 0.654 120.856 119.950 0.419 0.000 2.581 372 F HA 0.690 5.217 4.527 -0.001 0.000 0.311 372 F C -1.837 173.903 175.800 -0.100 0.000 1.113 372 F CA -1.047 57.037 58.000 0.140 0.000 0.935 372 F CB 1.941 40.972 39.000 0.052 0.000 1.232 372 F HN 0.552 nan 8.300 nan 0.000 0.445 373 L N 5.213 125.788 121.223 -1.081 0.000 2.470 373 L HA 0.598 4.937 4.340 -0.001 0.000 0.268 373 L C -1.678 174.424 176.870 -1.279 0.000 0.964 373 L CA -0.212 53.910 54.840 -1.197 0.000 0.839 373 L CB 1.973 42.933 42.059 -1.832 0.000 1.276 373 L HN 0.768 nan 8.230 nan 0.000 0.403 374 E N 3.703 123.380 120.200 -0.871 0.000 2.256 374 E HA 0.730 5.080 4.350 -0.001 0.000 0.268 374 E C -2.016 174.301 176.600 -0.471 0.000 0.877 374 E CA -0.681 55.293 56.400 -0.710 0.000 0.757 374 E CB 2.101 31.602 29.700 -0.332 0.000 1.183 374 E HN 0.476 nan 8.360 nan 0.000 0.418 375 V N 4.641 124.248 119.914 -0.511 0.000 2.588 375 V HA 0.560 4.679 4.120 -0.001 0.000 0.304 375 V C -0.548 175.561 176.094 0.025 0.000 1.042 375 V CA -0.722 61.510 62.300 -0.115 0.000 0.877 375 V CB 1.572 33.466 31.823 0.119 0.000 0.996 375 V HN 0.877 nan 8.190 nan 0.000 0.425 376 N N 2.194 120.978 118.700 0.141 0.000 3.204 376 N HA 0.364 5.103 4.740 -0.001 0.000 0.285 376 N C 0.306 175.984 175.510 0.281 0.000 1.536 376 N CA -0.858 52.274 53.050 0.137 0.000 0.832 376 N CB 0.917 39.450 38.487 0.078 0.000 1.645 376 N HN 0.251 nan 8.380 nan 0.000 0.586 377 E N -0.122 120.211 120.200 0.223 0.000 2.118 377 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 377 E C 0.870 177.802 176.600 0.553 0.000 0.992 377 E CA 1.742 58.366 56.400 0.372 0.000 0.804 377 E CB -0.134 29.728 29.700 0.269 0.000 0.741 377 E HN 0.619 nan 8.360 nan 0.000 0.458 378 E N -0.543 119.856 120.200 0.331 0.000 2.017 378 E HA 0.065 4.415 4.350 -0.001 0.000 0.193 378 E C 1.138 177.843 176.600 0.176 0.000 0.997 378 E CA 1.376 57.921 56.400 0.242 0.000 0.804 378 E CB -0.248 29.514 29.700 0.104 0.000 0.757 378 E HN 0.285 nan 8.360 nan 0.000 0.448 379 G N -1.616 107.123 108.800 -0.102 0.000 2.565 379 G HA2 0.362 4.322 3.960 -0.001 0.000 0.142 379 G HA3 0.362 4.322 3.960 -0.001 0.000 0.142 379 G C -1.144 173.370 174.900 -0.644 0.000 1.181 379 G CA 0.038 44.602 45.100 -0.893 0.000 1.066 379 G HN 0.127 nan 8.290 nan 0.000 0.530 380 S N -0.571 114.857 115.700 -0.453 0.000 2.549 380 S HA 0.664 5.134 4.470 -0.001 0.000 0.280 380 S C -1.702 172.755 174.600 -0.237 0.000 1.109 380 S CA -0.379 57.706 58.200 -0.190 0.000 0.905 380 S CB 1.952 65.199 63.200 0.079 0.000 1.081 380 S HN 0.620 nan 8.310 nan 0.000 0.477 381 E N 1.944 122.037 120.200 -0.177 0.000 2.244 381 E HA 0.653 5.002 4.350 -0.001 0.000 0.260 381 E C -1.314 175.213 176.600 -0.121 0.000 0.884 381 E CA -0.642 55.632 56.400 -0.210 0.000 0.777 381 E CB 1.511 31.177 29.700 -0.058 0.000 1.197 381 E HN 0.711 nan 8.360 nan 0.000 0.416 382 A N 2.820 125.502 122.820 -0.229 0.000 2.386 382 A HA 0.923 5.243 4.320 -0.001 0.000 0.311 382 A C -1.184 176.218 177.584 -0.305 0.000 1.068 382 A CA -0.225 51.552 52.037 -0.433 0.000 0.743 382 A CB 1.736 19.977 19.000 -1.267 0.000 1.258 382 A HN 0.599 nan 8.150 nan 0.000 0.429 383 A N 0.423 123.309 122.820 0.109 0.000 2.556 383 A HA 1.036 5.356 4.320 -0.001 0.000 0.294 383 A C -0.453 177.461 177.584 0.550 0.000 1.091 383 A CA -0.050 52.205 52.037 0.363 0.000 0.704 383 A CB 1.489 20.616 19.000 0.211 0.000 1.300 383 A HN 2.686 nan 8.150 nan 0.000 0.406 384 A N -0.248 122.823 122.820 0.417 0.000 2.608 384 A HA 0.895 5.214 4.320 -0.001 0.000 0.292 384 A C -0.663 176.931 177.584 0.017 0.000 1.066 384 A CA 0.225 52.390 52.037 0.213 0.000 0.676 384 A CB 1.041 20.244 19.000 0.338 0.000 1.277 384 A HN 2.155 nan 8.150 nan 0.000 0.413 385 S N -0.804 114.764 115.700 -0.219 0.000 2.556 385 S HA 0.865 5.334 4.470 -0.001 0.000 0.271 385 S C -1.151 173.322 174.600 -0.211 0.000 1.135 385 S CA -0.063 58.059 58.200 -0.131 0.000 0.858 385 S CB 1.854 65.020 63.200 -0.057 0.000 1.114 385 S HN 1.215 nan 8.310 nan 0.000 0.468 386 T N 2.401 116.957 114.554 0.004 0.000 2.921 386 T HA 0.759 5.109 4.350 -0.001 0.000 0.297 386 T C -1.046 173.684 174.700 0.051 0.000 1.013 386 T CA -0.507 61.651 62.100 0.097 0.000 0.990 386 T CB 1.547 70.534 68.868 0.200 0.000 1.023 386 T HN 0.894 nan 8.240 nan 0.000 0.447 387 A N 2.797 125.656 122.820 0.065 0.000 2.363 387 A HA 0.687 5.006 4.320 -0.001 0.000 0.296 387 A C -0.382 177.178 177.584 -0.040 0.000 1.237 387 A CA -0.610 51.452 52.037 0.040 0.000 0.773 387 A CB 0.603 19.675 19.000 0.119 0.000 1.153 387 A HN 0.693 nan 8.150 nan 0.000 0.473 388 V N 3.165 122.969 119.914 -0.184 0.000 2.432 388 V HA 0.267 4.387 4.120 -0.001 0.000 0.271 388 V C 0.056 176.036 176.094 -0.190 0.000 1.046 388 V CA -0.290 61.832 62.300 -0.296 0.000 0.945 388 V CB 1.268 32.761 31.823 -0.552 0.000 0.992 388 V HN 0.564 nan 8.190 nan 0.000 0.471 389 V N 6.514 126.330 119.914 -0.162 0.000 2.347 389 V HA 0.388 4.508 4.120 -0.001 0.000 0.280 389 V C 0.064 176.025 176.094 -0.221 0.000 1.021 389 V CA -0.543 61.665 62.300 -0.153 0.000 0.847 389 V CB 1.476 33.269 31.823 -0.050 0.000 0.990 389 V HN 0.582 nan 8.190 nan 0.000 0.444 390 I N 4.299 124.726 120.570 -0.238 0.000 2.352 390 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 390 I C 1.180 177.101 176.117 -0.327 0.000 1.036 390 I CA 0.044 61.174 61.300 -0.283 0.000 1.336 390 I CB 0.344 38.241 38.000 -0.173 0.000 1.407 390 I HN 0.921 nan 8.210 nan 0.000 0.497 391 A N 4.513 126.984 122.820 -0.582 0.000 2.799 391 A HA -0.144 4.175 4.320 -0.001 0.000 0.287 391 A C 1.082 178.533 177.584 -0.220 0.000 1.484 391 A CA 1.061 52.785 52.037 -0.522 0.000 0.813 391 A CB -2.033 16.875 19.000 -0.153 0.000 1.009 391 A HN 0.975 nan 8.150 nan 0.000 0.545 392 G N -1.081 107.591 108.800 -0.214 0.000 2.630 392 G HA2 0.512 4.472 3.960 -0.001 0.000 0.223 392 G HA3 0.512 4.472 3.960 -0.001 0.000 0.223 392 G C 0.114 175.021 174.900 0.012 0.000 1.434 392 G CA -0.064 44.984 45.100 -0.087 0.000 1.057 392 G HN 0.869 nan 8.290 nan 0.000 0.570 393 R N -0.587 119.947 120.500 0.057 0.000 2.368 393 R HA 0.429 4.769 4.340 -0.001 0.000 0.302 393 R C -0.145 176.244 176.300 0.148 0.000 1.002 393 R CA -0.245 55.917 56.100 0.103 0.000 0.929 393 R CB 1.229 31.580 30.300 0.086 0.000 1.073 393 R HN 0.336 nan 8.270 nan 0.000 0.464 394 S N 5.495 121.290 115.700 0.158 0.000 3.697 394 S HA 0.086 4.556 4.470 -0.001 0.000 0.207 394 S C 0.011 174.711 174.600 0.168 0.000 1.459 394 S CA -0.643 57.658 58.200 0.168 0.000 1.122 394 S CB -0.662 62.633 63.200 0.159 0.000 1.311 394 S HN 0.551 nan 8.310 nan 0.000 0.487 395 L N 3.902 125.251 121.223 0.209 0.000 2.822 395 L HA 0.000 4.340 4.340 -0.001 0.000 0.288 395 L C 0.572 177.544 176.870 0.170 0.000 1.182 395 L CA 0.983 55.929 54.840 0.178 0.000 0.936 395 L CB -1.184 40.986 42.059 0.185 0.000 1.269 395 L HN 0.610 nan 8.230 nan 0.000 0.476 396 N N 5.388 124.155 118.700 0.112 0.000 2.365 396 N HA 0.131 4.870 4.740 -0.001 0.000 0.265 396 N C -1.820 173.756 175.510 0.110 0.000 1.288 396 N CA -0.578 52.527 53.050 0.092 0.000 0.869 396 N CB -0.854 37.671 38.487 0.063 0.000 1.071 396 N HN 0.707 nan 8.380 nan 0.000 0.480 397 P HA -0.157 nan 4.420 nan 0.000 0.039 397 P C 0.272 177.650 177.300 0.129 0.000 0.533 397 P CA 1.385 64.570 63.100 0.142 0.000 1.039 397 P CB -0.895 30.863 31.700 0.097 0.000 1.802 404 A N 2.408 125.262 122.820 0.056 0.000 4.978 404 A HA 0.501 4.821 4.320 -0.001 0.000 0.137 404 A C -1.348 176.378 177.584 0.237 0.000 0.956 404 A CA -0.185 51.958 52.037 0.176 0.000 1.577 404 A CB 0.617 19.731 19.000 0.189 0.000 2.444 404 A HN 0.792 nan 8.150 nan 0.000 1.089 405 N N -2.576 116.384 118.700 0.432 0.000 3.479 405 N HA 0.468 5.207 4.740 -0.001 0.000 0.336 405 N C 0.099 175.786 175.510 0.295 0.000 1.623 405 N CA 0.077 53.280 53.050 0.256 0.000 0.759 405 N CB 1.102 39.664 38.487 0.125 0.000 2.016 405 N HN 1.534 nan 8.380 nan 0.000 0.637 406 R N -0.304 120.271 120.500 0.126 0.000 3.034 406 R HA -0.113 4.226 4.340 -0.001 0.000 0.237 406 R C -2.582 173.865 176.300 0.244 0.000 0.861 406 R CA 1.269 57.438 56.100 0.114 0.000 0.588 406 R CB -3.110 27.180 30.300 -0.017 0.000 1.035 406 R HN 0.446 nan 8.270 nan 0.000 0.488 407 P HA 0.639 nan 4.420 nan 0.000 0.274 407 P C -0.393 177.059 177.300 0.253 0.000 1.246 407 P CA -0.374 62.833 63.100 0.180 0.000 0.795 407 P CB 0.583 32.333 31.700 0.084 0.000 1.006 408 F N -0.871 119.104 119.950 0.041 0.000 2.574 408 F HA 0.493 5.019 4.527 -0.001 0.000 0.313 408 F C -0.897 174.930 175.800 0.045 0.000 1.130 408 F CA -1.523 56.498 58.000 0.036 0.000 0.936 408 F CB 0.574 39.583 39.000 0.015 0.000 1.219 408 F HN 0.019 nan 8.300 nan 0.000 0.445 409 L N 3.905 125.222 121.223 0.157 0.000 2.461 409 L HA 0.569 4.908 4.340 -0.001 0.000 0.272 409 L C -0.304 176.640 176.870 0.122 0.000 1.197 409 L CA -0.749 54.109 54.840 0.029 0.000 0.836 409 L CB 0.942 43.067 42.059 0.110 0.000 1.105 409 L HN 0.617 nan 8.230 nan 0.000 0.477 410 V N 2.256 122.118 119.914 -0.087 0.000 2.841 410 V HA 0.542 4.661 4.120 -0.001 0.000 0.310 410 V C -0.839 175.203 176.094 -0.086 0.000 1.090 410 V CA -0.597 61.782 62.300 0.132 0.000 0.930 410 V CB 2.038 33.996 31.823 0.225 0.000 1.014 410 V HN 0.414 nan 8.190 nan 0.000 0.425 411 F N 3.216 123.321 119.950 0.257 0.000 2.569 411 F HA 0.663 5.189 4.527 -0.001 0.000 0.312 411 F C -0.271 175.695 175.800 0.277 0.000 1.109 411 F CA -0.656 57.483 58.000 0.231 0.000 0.919 411 F CB 1.935 41.034 39.000 0.165 0.000 1.211 411 F HN 0.209 nan 8.300 nan 0.000 0.446 412 I N 4.540 125.381 120.570 0.452 0.000 2.382 412 I HA 0.486 4.655 4.170 -0.001 0.000 0.285 412 I C -0.480 175.786 176.117 0.249 0.000 1.007 412 I CA -0.640 60.860 61.300 0.333 0.000 1.142 412 I CB 1.235 39.368 38.000 0.222 0.000 1.289 412 I HN 0.646 nan 8.210 nan 0.000 0.453 413 R N 4.167 124.802 120.500 0.225 0.000 2.873 413 R HA 0.614 4.954 4.340 -0.001 0.000 0.264 413 R C -0.728 175.645 176.300 0.121 0.000 1.026 413 R CA -0.910 55.284 56.100 0.157 0.000 1.002 413 R CB 1.982 32.373 30.300 0.151 0.000 1.174 413 R HN 0.270 nan 8.270 nan 0.000 0.488 414 E N 2.002 122.256 120.200 0.089 0.000 2.073 414 E HA 0.128 4.477 4.350 -0.001 0.000 0.269 414 E C 0.827 177.482 176.600 0.092 0.000 0.917 414 E CA -0.443 56.007 56.400 0.083 0.000 0.757 414 E CB 1.795 31.522 29.700 0.045 0.000 1.111 414 E HN 0.585 nan 8.360 nan 0.000 0.410 415 V N 6.272 126.253 119.914 0.111 0.000 2.223 415 V HA -0.155 3.964 4.120 -0.001 0.000 0.244 415 V C -0.616 175.537 176.094 0.099 0.000 1.045 415 V CA 1.624 63.988 62.300 0.107 0.000 1.000 415 V CB -1.667 30.224 31.823 0.114 0.000 0.635 415 V HN 0.566 nan 8.190 nan 0.000 0.445 416 P HA -0.149 nan 4.420 nan 0.000 0.218 416 P C 1.664 179.022 177.300 0.097 0.000 1.148 416 P CA 1.604 64.751 63.100 0.080 0.000 0.822 416 P CB -0.058 31.680 31.700 0.064 0.000 0.784 417 L N -1.146 120.130 121.223 0.089 0.000 2.567 417 L HA 0.155 4.494 4.340 -0.001 0.000 0.225 417 L C 1.232 178.165 176.870 0.105 0.000 1.119 417 L CA 0.153 55.048 54.840 0.092 0.000 0.871 417 L CB -0.885 41.195 42.059 0.036 0.000 1.036 417 L HN 0.083 nan 8.230 nan 0.000 0.459 418 N N 1.578 120.342 118.700 0.108 0.000 2.725 418 N HA -0.169 4.570 4.740 -0.001 0.000 0.249 418 N C -0.092 175.426 175.510 0.014 0.000 1.103 418 N CA 0.889 53.986 53.050 0.078 0.000 0.707 418 N CB -0.491 38.068 38.487 0.120 0.000 1.043 418 N HN 0.463 nan 8.380 nan 0.000 0.553 419 T N -1.043 113.524 114.554 0.023 0.000 2.855 419 T HA 0.641 4.990 4.350 -0.001 0.000 0.281 419 T C 0.507 175.234 174.700 0.045 0.000 1.007 419 T CA -0.803 61.302 62.100 0.010 0.000 1.009 419 T CB 1.771 70.631 68.868 -0.014 0.000 0.983 419 T HN 0.190 nan 8.240 nan 0.000 0.455 420 I N 4.043 124.652 120.570 0.064 0.000 2.322 420 I HA 0.223 4.393 4.170 -0.001 0.000 0.292 420 I C 1.107 177.261 176.117 0.061 0.000 1.060 420 I CA -0.550 60.822 61.300 0.121 0.000 1.309 420 I CB 0.571 38.680 38.000 0.182 0.000 1.415 420 I HN 0.698 nan 8.210 nan 0.000 0.492 421 I N 5.406 125.992 120.570 0.027 0.000 2.339 421 I HA 0.020 4.189 4.170 -0.001 0.000 0.245 421 I C 0.187 176.054 176.117 -0.417 0.000 1.096 421 I CA 1.108 62.309 61.300 -0.165 0.000 1.408 421 I CB 0.128 38.054 38.000 -0.123 0.000 1.092 421 I HN 0.315 nan 8.210 nan 0.000 0.423 422 F N 0.394 120.371 119.950 0.046 0.000 2.603 422 F HA 0.633 5.159 4.527 -0.001 0.000 0.317 422 F C -0.155 175.619 175.800 -0.043 0.000 1.066 422 F CA -0.907 57.058 58.000 -0.058 0.000 0.941 422 F CB 1.932 40.965 39.000 0.055 0.000 1.291 422 F HN -0.192 nan 8.300 nan 0.000 0.472 423 M N 1.082 120.658 119.600 -0.039 0.000 2.523 423 M HA 0.842 5.321 4.480 -0.001 0.000 0.287 423 M C -1.282 174.905 176.300 -0.188 0.000 1.160 423 M CA -0.308 54.874 55.300 -0.197 0.000 0.902 423 M CB 2.360 34.776 32.600 -0.308 0.000 1.752 423 M HN 0.820 nan 8.290 nan 0.000 0.504 424 G N 1.483 110.154 108.800 -0.215 0.000 2.428 424 G HA2 0.528 4.487 3.960 -0.001 0.000 0.304 424 G HA3 0.528 4.487 3.960 -0.001 0.000 0.304 424 G C -2.417 172.429 174.900 -0.090 0.000 1.303 424 G CA -0.999 44.120 45.100 0.032 0.000 0.825 424 G HN 0.916 nan 8.290 nan 0.000 0.484 425 R N 0.361 120.884 120.500 0.038 0.000 2.435 425 R HA 0.529 4.869 4.340 -0.001 0.000 0.308 425 R C -1.313 174.893 176.300 -0.156 0.000 0.975 425 R CA -0.439 55.627 56.100 -0.057 0.000 0.867 425 R CB 1.650 32.004 30.300 0.089 0.000 1.171 425 R HN 0.324 nan 8.270 nan 0.000 0.470 426 V N 5.122 124.748 119.914 -0.481 0.000 2.356 426 V HA 0.186 4.305 4.120 -0.001 0.000 0.258 426 V C 1.066 176.901 176.094 -0.431 0.000 1.065 426 V CA 0.374 62.322 62.300 -0.587 0.000 0.935 426 V CB 0.725 31.798 31.823 -1.251 0.000 1.061 426 V HN 0.928 nan 8.190 nan 0.000 0.484 427 A N 4.361 127.067 122.820 -0.189 0.000 2.169 427 A HA 0.223 4.542 4.320 -0.001 0.000 0.210 427 A C 0.960 178.472 177.584 -0.119 0.000 1.168 427 A CA 0.263 52.264 52.037 -0.060 0.000 0.813 427 A CB 0.099 19.095 19.000 -0.008 0.000 0.861 427 A HN 0.637 nan 8.150 nan 0.000 0.481 428 N N -0.154 118.392 118.700 -0.257 0.000 2.571 428 N HA 0.206 4.945 4.740 -0.001 0.000 0.286 428 N C -2.973 172.291 175.510 -0.409 0.000 1.138 428 N CA -0.962 51.806 53.050 -0.470 0.000 0.859 428 N CB 2.038 40.349 38.487 -0.293 0.000 1.414 428 N HN -0.042 nan 8.380 nan 0.000 0.529 429 P HA 0.198 nan 4.420 nan 0.000 0.257 429 P C 0.500 177.692 177.300 -0.180 0.000 1.281 429 P CA -0.060 62.843 63.100 -0.328 0.000 0.826 429 P CB 0.116 31.574 31.700 -0.403 0.000 1.237 430 c N 0.000 118.433 118.600 -0.278 0.000 2.653 430 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 430 c CA 0.000 56.238 56.329 -0.152 0.000 1.963 430 c CB 0.000 42.406 42.510 -0.173 0.000 2.134 430 c HN 0.000 nan 8.230 nan 0.000 0.568