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 2fur_1_B DATA FIRST_RESID 19 DATA SEQUENCE YSDEDLVAXL DRNFTCTVSF IDGGIPYAIP XXLASEGKTI YLHGSXKSRI DATA SEQUENCE YGILKTGQLI AISLLEINGI VLAKEIKNNS INYVSALIFG RPYEIDDTEK DATA SEQUENCE KIEVFRLLTE KLVKGRWDNS IKPSYEDLNG VFVFAVKPET FSXKARTGPP DATA SEQUENCE HDTSTDDIWS GVLPIQHTIS EAGENAPEYV KSLYGKRIFI 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 19 Y HA 0.000 nan 4.550 nan 0.000 0.201 19 Y C 0.000 175.964 175.900 0.107 0.000 1.272 19 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 19 Y CB 0.000 38.517 38.460 0.095 0.000 1.050 20 S N -0.504 115.405 115.700 0.348 0.000 2.704 20 S HA 0.449 4.918 4.470 -0.002 0.000 0.296 20 S C -0.343 174.494 174.600 0.395 0.000 1.138 20 S CA -0.286 58.080 58.200 0.275 0.000 0.875 20 S CB 2.004 65.291 63.200 0.145 0.000 1.151 20 S HN 0.661 nan 8.310 nan 0.000 0.500 21 D N 1.354 121.952 120.400 0.330 0.000 2.133 21 D HA -0.119 4.519 4.640 -0.002 0.000 0.195 21 D C 2.268 178.602 176.300 0.057 0.000 0.997 21 D CA 1.979 56.088 54.000 0.181 0.000 0.840 21 D CB -0.455 40.429 40.800 0.140 0.000 0.947 21 D HN 0.738 nan 8.370 nan 0.000 0.452 22 E N 0.751 120.998 120.200 0.078 0.000 2.110 22 E HA -0.174 4.174 4.350 -0.002 0.000 0.193 22 E C 1.518 178.139 176.600 0.037 0.000 0.988 22 E CA 1.404 57.830 56.400 0.043 0.000 0.804 22 E CB -0.768 28.960 29.700 0.047 0.000 0.745 22 E HN 0.373 nan 8.360 nan 0.000 0.458 23 D N 0.431 120.879 120.400 0.080 0.000 2.144 23 D HA -0.075 4.564 4.640 -0.002 0.000 0.199 23 D C 2.047 178.342 176.300 -0.009 0.000 0.984 23 D CA 1.459 55.498 54.000 0.065 0.000 0.834 23 D CB -0.412 40.475 40.800 0.144 0.000 0.955 23 D HN 0.364 nan 8.370 nan 0.000 0.465 24 L N 0.790 121.971 121.223 -0.069 0.000 2.027 24 L HA -0.121 4.217 4.340 -0.002 0.000 0.206 24 L C 2.243 179.008 176.870 -0.176 0.000 1.074 24 L CA 1.239 55.937 54.840 -0.238 0.000 0.745 24 L CB -0.424 41.246 42.059 -0.649 0.000 0.898 24 L HN -0.166 nan 8.230 nan 0.000 0.433 25 V N 0.509 120.345 119.914 -0.130 0.000 2.343 25 V HA -0.172 3.947 4.120 -0.002 0.000 0.247 25 V C 1.946 178.013 176.094 -0.045 0.000 1.051 25 V CA 0.958 63.209 62.300 -0.082 0.000 1.036 25 V CB -1.555 30.236 31.823 -0.052 0.000 0.654 25 V HN 0.563 nan 8.190 nan 0.000 0.451 29 D N 1.734 122.139 120.400 0.008 0.000 2.149 29 D HA -0.132 4.506 4.640 -0.002 0.000 0.198 29 D C 1.868 178.211 176.300 0.071 0.000 0.990 29 D CA 1.551 55.572 54.000 0.035 0.000 0.839 29 D CB 0.036 40.851 40.800 0.025 0.000 0.948 29 D HN 0.459 nan 8.370 nan 0.000 0.460 30 R N -0.147 120.398 120.500 0.075 0.000 2.317 30 R HA 0.149 4.487 4.340 -0.002 0.000 0.208 30 R C 0.236 176.653 176.300 0.196 0.000 0.914 30 R CA -0.049 56.129 56.100 0.131 0.000 1.060 30 R CB 0.203 30.573 30.300 0.117 0.000 1.015 30 R HN -0.029 nan 8.270 nan 0.000 0.498 31 N N 0.898 119.664 118.700 0.108 0.000 2.335 31 N HA 0.197 4.935 4.740 -0.002 0.000 0.304 31 N C -0.663 174.895 175.510 0.080 0.000 1.135 31 N CA -0.581 52.479 53.050 0.017 0.000 0.817 31 N CB 1.466 39.864 38.487 -0.150 0.000 1.294 31 N HN 0.161 nan 8.380 nan 0.000 0.497 32 F N -1.879 118.138 119.950 0.112 0.000 2.781 32 F HA 0.331 4.857 4.527 -0.002 0.000 0.322 32 F C 0.498 176.328 175.800 0.049 0.000 1.108 32 F CA -0.523 57.528 58.000 0.085 0.000 1.179 32 F CB -0.022 39.049 39.000 0.117 0.000 1.072 32 F HN 0.194 nan 8.300 nan 0.000 0.545 33 T N -0.426 114.022 114.554 -0.178 0.000 2.901 33 T HA 0.752 5.100 4.350 -0.002 0.000 0.293 33 T C -0.616 173.998 174.700 -0.143 0.000 1.084 33 T CA -0.517 61.517 62.100 -0.111 0.000 1.008 33 T CB 1.868 70.637 68.868 -0.164 0.000 1.170 33 T HN 0.672 nan 8.240 nan 0.000 0.509 34 C N -0.452 118.796 119.300 -0.087 0.000 3.318 34 C HA 0.879 5.338 4.460 -0.002 0.000 0.322 34 C C -0.431 174.523 174.990 -0.061 0.000 1.398 34 C CA -0.698 58.266 59.018 -0.089 0.000 1.339 34 C CB 0.972 28.672 27.740 -0.067 0.000 1.668 34 C HN 1.052 nan 8.230 nan 0.000 0.462 35 T N 1.599 116.116 114.554 -0.063 0.000 2.794 35 T HA 0.627 4.976 4.350 -0.002 0.000 0.280 35 T C -0.488 174.203 174.700 -0.016 0.000 0.987 35 T CA -0.266 61.813 62.100 -0.035 0.000 0.993 35 T CB 1.363 70.200 68.868 -0.052 0.000 0.939 35 T HN 0.748 nan 8.240 nan 0.000 0.449 36 V N 3.350 123.286 119.914 0.038 0.000 2.384 36 V HA 0.494 4.613 4.120 -0.002 0.000 0.287 36 V C 0.003 176.189 176.094 0.153 0.000 1.020 36 V CA -0.609 61.744 62.300 0.089 0.000 0.850 36 V CB 1.621 33.514 31.823 0.118 0.000 0.987 36 V HN 0.938 nan 8.190 nan 0.000 0.436 37 S N 5.395 121.156 115.700 0.102 0.000 2.501 37 S HA 0.928 5.396 4.470 -0.002 0.000 0.301 37 S C -0.725 173.963 174.600 0.145 0.000 1.096 37 S CA -0.484 57.727 58.200 0.019 0.000 1.063 37 S CB 1.330 64.501 63.200 -0.049 0.000 1.042 37 S HN 0.671 nan 8.310 nan 0.000 0.494 38 F N -0.303 119.684 119.950 0.062 0.000 2.741 38 F HA 0.704 5.230 4.527 -0.002 0.000 0.313 38 F C -1.692 174.171 175.800 0.105 0.000 1.153 38 F CA -1.419 56.617 58.000 0.060 0.000 0.931 38 F CB 0.707 39.712 39.000 0.008 0.000 1.335 38 F HN 0.331 nan 8.300 nan 0.000 0.460 39 I N 1.619 122.357 120.570 0.281 0.000 2.354 39 I HA 0.445 4.614 4.170 -0.002 0.000 0.292 39 I C -1.374 174.913 176.117 0.283 0.000 0.989 39 I CA -0.261 61.156 61.300 0.195 0.000 1.188 39 I CB 1.607 39.679 38.000 0.121 0.000 1.342 39 I HN 0.566 nan 8.210 nan 0.000 0.457 40 D N 4.462 125.036 120.400 0.290 0.000 2.763 40 D HA 0.382 5.021 4.640 -0.002 0.000 0.235 40 D C 0.380 176.818 176.300 0.230 0.000 1.334 40 D CA 0.032 54.182 54.000 0.250 0.000 0.950 40 D CB 1.676 42.612 40.800 0.228 0.000 1.433 40 D HN 0.770 nan 8.370 nan 0.000 0.580 41 G N 2.557 111.437 108.800 0.133 0.000 2.305 41 G HA2 0.008 3.966 3.960 -0.002 0.000 0.287 41 G HA3 0.008 3.966 3.960 -0.002 0.000 0.287 41 G C 1.128 176.083 174.900 0.092 0.000 1.036 41 G CA 0.876 46.039 45.100 0.105 0.000 0.887 41 G HN 1.662 nan 8.290 nan 0.000 0.505 42 G N -1.592 107.257 108.800 0.082 0.000 2.168 42 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.263 42 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.263 42 G C 0.508 175.428 174.900 0.034 0.000 0.977 42 G CA 1.079 46.209 45.100 0.051 0.000 0.659 42 G HN 2.240 nan 8.290 nan 0.000 0.533 43 I N -2.356 118.244 120.570 0.051 0.000 2.740 43 I HA 0.814 4.983 4.170 -0.002 0.000 0.303 43 I C -2.560 173.516 176.117 -0.070 0.000 1.044 43 I CA -3.395 57.877 61.300 -0.047 0.000 1.064 43 I CB 2.448 40.364 38.000 -0.140 0.000 1.249 43 I HN -0.111 nan 8.210 nan 0.000 0.433 44 P HA 0.318 nan 4.420 nan 0.000 0.292 44 P C -1.748 175.285 177.300 -0.445 0.000 1.287 44 P CA 0.071 63.046 63.100 -0.209 0.000 0.800 44 P CB 0.559 32.166 31.700 -0.155 0.000 0.945 45 Y N 1.079 121.066 120.300 -0.522 0.000 2.549 45 Y HA 0.653 5.202 4.550 -0.001 0.000 0.339 45 Y C 0.310 175.867 175.900 -0.571 0.000 1.053 45 Y CA -0.733 57.017 58.100 -0.583 0.000 1.105 45 Y CB 2.165 40.096 38.460 -0.881 0.000 1.258 45 Y HN 0.441 nan 8.280 nan 0.000 0.478 46 A N 3.634 126.356 122.820 -0.162 0.000 2.375 46 A HA 0.774 5.092 4.320 -0.002 0.000 0.295 46 A C -1.257 176.338 177.584 0.018 0.000 1.066 46 A CA -0.590 51.395 52.037 -0.086 0.000 0.722 46 A CB 0.487 19.438 19.000 -0.082 0.000 1.206 46 A HN 0.727 nan 8.150 nan 0.000 0.435 47 I N 0.647 121.272 120.570 0.092 0.000 2.647 47 I HA 0.803 4.972 4.170 -0.002 0.000 0.295 47 I C -2.780 173.383 176.117 0.077 0.000 1.078 47 I CA -2.538 58.829 61.300 0.113 0.000 1.048 47 I CB 2.727 40.840 38.000 0.189 0.000 1.239 47 I HN 0.381 nan 8.210 nan 0.000 0.421 52 A N 2.790 125.681 122.820 0.117 0.000 2.354 52 A HA 0.915 5.233 4.320 -0.002 0.000 0.269 52 A C 0.127 177.801 177.584 0.150 0.000 1.109 52 A CA 0.538 52.646 52.037 0.118 0.000 0.800 52 A CB 0.621 19.671 19.000 0.085 0.000 1.045 52 A HN 1.216 nan 8.150 nan 0.000 0.489 53 S N 0.612 116.396 115.700 0.140 0.000 2.588 53 S HA 0.711 5.180 4.470 -0.002 0.000 0.269 53 S C -1.101 173.569 174.600 0.116 0.000 1.157 53 S CA -0.758 57.498 58.200 0.094 0.000 0.824 53 S CB 1.657 64.857 63.200 0.001 0.000 1.126 53 S HN 0.892 nan 8.310 nan 0.000 0.464 54 E N 0.069 120.322 120.200 0.089 0.000 2.313 54 E HA 0.504 4.852 4.350 -0.002 0.000 0.280 54 E C 0.544 177.160 176.600 0.026 0.000 0.898 54 E CA 0.104 56.549 56.400 0.075 0.000 0.803 54 E CB 0.862 30.643 29.700 0.134 0.000 1.286 54 E HN 1.508 nan 8.360 nan 0.000 0.401 55 G N 4.434 113.237 108.800 0.005 0.000 2.583 55 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.292 55 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.292 55 G C 0.572 175.442 174.900 -0.050 0.000 1.203 55 G CA 0.510 45.602 45.100 -0.014 0.000 0.987 55 G HN 0.585 nan 8.290 nan 0.000 0.554 56 K N 0.815 121.179 120.400 -0.061 0.000 2.426 56 K HA 0.177 4.496 4.320 -0.002 0.000 0.193 56 K C 0.688 177.218 176.600 -0.117 0.000 1.028 56 K CA 0.715 56.940 56.287 -0.103 0.000 1.047 56 K CB 0.111 32.558 32.500 -0.088 0.000 0.821 56 K HN 0.427 nan 8.250 nan 0.000 0.513 57 T N 1.579 116.055 114.554 -0.129 0.000 2.817 57 T HA 0.320 4.669 4.350 -0.002 0.000 0.293 57 T C 0.183 174.654 174.700 -0.381 0.000 0.964 57 T CA -0.174 61.773 62.100 -0.254 0.000 1.085 57 T CB 1.129 69.823 68.868 -0.291 0.000 0.921 57 T HN -0.013 nan 8.240 nan 0.000 0.502 58 I N 2.983 123.302 120.570 -0.418 0.000 2.412 58 I HA 0.393 4.562 4.170 -0.002 0.000 0.296 58 I C -0.998 174.810 176.117 -0.516 0.000 0.987 58 I CA -0.992 60.109 61.300 -0.333 0.000 1.180 58 I CB 1.269 39.173 38.000 -0.160 0.000 1.340 58 I HN 0.578 nan 8.210 nan 0.000 0.455 59 Y N 6.057 126.350 120.300 -0.012 0.000 2.341 59 Y HA 0.591 5.140 4.550 -0.002 0.000 0.338 59 Y C -0.359 175.575 175.900 0.057 0.000 0.965 59 Y CA -0.698 57.403 58.100 0.002 0.000 1.108 59 Y CB 1.320 39.754 38.460 -0.044 0.000 1.180 59 Y HN 0.259 nan 8.280 nan 0.000 0.458 60 L N 4.954 126.341 121.223 0.274 0.000 2.334 60 L HA 0.592 4.931 4.340 -0.002 0.000 0.273 60 L C -0.208 176.899 176.870 0.394 0.000 1.013 60 L CA -0.859 54.152 54.840 0.285 0.000 0.816 60 L CB 1.544 43.772 42.059 0.281 0.000 1.278 60 L HN 0.701 nan 8.230 nan 0.000 0.431 61 H N 0.730 119.839 119.070 0.066 0.000 2.946 61 H HA 0.911 5.466 4.556 -0.002 0.000 0.365 61 H C -0.779 174.106 175.328 -0.739 0.000 1.197 61 H CA -0.515 55.334 56.048 -0.332 0.000 1.131 61 H CB 2.402 31.948 29.762 -0.359 0.000 1.849 61 H HN 0.692 nan 8.280 nan 0.000 0.555 62 G N -0.011 107.909 108.800 -1.465 0.000 2.325 62 G HA2 0.248 4.207 3.960 -0.002 0.000 0.295 62 G HA3 0.248 4.207 3.960 -0.002 0.000 0.295 62 G C -1.228 173.275 174.900 -0.662 0.000 1.274 62 G CA -0.133 44.417 45.100 -0.917 0.000 0.857 62 G HN 0.749 nan 8.290 nan 0.000 0.499 66 S N 0.689 116.485 115.700 0.161 0.000 2.616 66 S HA 0.353 4.822 4.470 -0.002 0.000 0.277 66 S C 1.414 176.096 174.600 0.136 0.000 1.234 66 S CA 0.188 58.481 58.200 0.154 0.000 1.028 66 S CB 1.622 64.940 63.200 0.195 0.000 0.988 66 S HN 0.424 nan 8.310 nan 0.000 0.522 67 R N 0.987 121.525 120.500 0.062 0.000 2.091 67 R HA -0.108 4.231 4.340 -0.002 0.000 0.238 67 R C 1.917 178.161 176.300 -0.093 0.000 1.136 67 R CA 2.103 58.196 56.100 -0.011 0.000 0.959 67 R CB -1.638 28.641 30.300 -0.035 0.000 0.856 67 R HN 0.696 nan 8.270 nan 0.000 0.437 68 I N -0.334 120.185 120.570 -0.084 0.000 2.335 68 I HA -0.189 3.979 4.170 -0.002 0.000 0.251 68 I C 2.198 178.123 176.117 -0.321 0.000 1.129 68 I CA 1.077 62.234 61.300 -0.239 0.000 1.402 68 I CB -0.475 37.471 38.000 -0.089 0.000 1.069 68 I HN 0.542 nan 8.210 nan 0.000 0.424 69 Y N 1.332 121.466 120.300 -0.276 0.000 2.081 69 Y HA -0.194 4.355 4.550 -0.002 0.000 0.280 69 Y C 2.466 178.174 175.900 -0.320 0.000 1.163 69 Y CA 1.911 59.763 58.100 -0.414 0.000 1.135 69 Y CB -1.197 37.224 38.460 -0.065 0.000 0.970 69 Y HN 0.185 nan 8.280 nan 0.000 0.498 70 G N 0.000 108.605 108.800 -0.325 0.000 2.442 70 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.219 70 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.219 70 G C 1.658 176.321 174.900 -0.393 0.000 1.141 70 G CA 1.332 46.221 45.100 -0.351 0.000 0.763 70 G HN 0.442 nan 8.290 nan 0.000 0.554 71 I N 0.658 120.967 120.570 -0.435 0.000 2.142 71 I HA -0.124 4.045 4.170 -0.002 0.000 0.240 71 I C 2.755 178.533 176.117 -0.565 0.000 1.078 71 I CA 0.946 61.945 61.300 -0.503 0.000 1.343 71 I CB -0.311 37.221 38.000 -0.780 0.000 1.046 71 I HN 0.102 nan 8.210 nan 0.000 0.405 72 L N -0.234 120.526 121.223 -0.772 0.000 2.083 72 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 72 L C 2.467 178.786 176.870 -0.919 0.000 1.083 72 L CA 1.255 55.465 54.840 -1.051 0.000 0.752 72 L CB -0.626 40.373 42.059 -1.767 0.000 0.899 72 L HN 0.206 nan 8.230 nan 0.000 0.433 73 K N -0.070 119.916 120.400 -0.691 0.000 2.209 73 K HA -0.169 4.149 4.320 -0.002 0.000 0.204 73 K C 2.142 178.626 176.600 -0.193 0.000 1.048 73 K CA 1.730 57.839 56.287 -0.297 0.000 0.940 73 K CB -0.062 32.179 32.500 -0.433 0.000 0.729 73 K HN 0.469 nan 8.250 nan 0.000 0.451 74 T N -2.806 111.604 114.554 -0.240 0.000 2.803 74 T HA -0.092 4.257 4.350 -0.002 0.000 0.269 74 T C 1.518 176.161 174.700 -0.095 0.000 1.052 74 T CA 1.311 63.325 62.100 -0.144 0.000 1.136 74 T CB -0.520 68.265 68.868 -0.139 0.000 0.864 74 T HN 0.380 nan 8.240 nan 0.000 0.467 75 G N 1.674 110.401 108.800 -0.121 0.000 2.148 75 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.254 75 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.254 75 G C -0.020 174.858 174.900 -0.038 0.000 0.981 75 G CA 0.323 45.395 45.100 -0.047 0.000 0.670 75 G HN 1.160 nan 8.290 nan 0.000 0.528 76 Q N -0.319 119.442 119.800 -0.066 0.000 2.474 76 Q HA 0.520 4.858 4.340 -0.002 0.000 0.256 76 Q C 0.491 176.494 176.000 0.004 0.000 1.048 76 Q CA -0.688 55.100 55.803 -0.024 0.000 0.922 76 Q CB 0.932 29.657 28.738 -0.022 0.000 1.288 76 Q HN 0.513 nan 8.270 nan 0.000 0.484 77 L N 3.154 124.404 121.223 0.044 0.000 2.513 77 L HA 0.192 4.531 4.340 -0.002 0.000 0.272 77 L C -0.398 176.557 176.870 0.141 0.000 1.187 77 L CA 0.538 55.437 54.840 0.099 0.000 0.895 77 L CB 0.124 42.242 42.059 0.098 0.000 1.147 77 L HN 0.675 nan 8.230 nan 0.000 0.483 78 I N 2.054 122.715 120.570 0.151 0.000 2.846 78 I HA 0.875 5.043 4.170 -0.002 0.000 0.307 78 I C -0.510 175.696 176.117 0.148 0.000 1.053 78 I CA -1.008 60.383 61.300 0.151 0.000 1.050 78 I CB 2.061 40.101 38.000 0.067 0.000 1.239 78 I HN 0.639 nan 8.210 nan 0.000 0.439 79 A N 5.995 128.848 122.820 0.055 0.000 2.271 79 A HA 0.781 5.100 4.320 -0.002 0.000 0.317 79 A C -0.634 176.872 177.584 -0.130 0.000 1.245 79 A CA -0.554 51.366 52.037 -0.194 0.000 0.857 79 A CB 0.474 19.315 19.000 -0.265 0.000 1.175 79 A HN 0.692 nan 8.150 nan 0.000 0.512 80 I N 2.948 123.420 120.570 -0.163 0.000 2.339 80 I HA 0.369 4.538 4.170 -0.002 0.000 0.290 80 I C 0.410 176.443 176.117 -0.139 0.000 0.994 80 I CA -0.169 61.066 61.300 -0.108 0.000 1.191 80 I CB 1.931 39.883 38.000 -0.080 0.000 1.343 80 I HN 0.713 nan 8.210 nan 0.000 0.458 81 S N 6.817 122.447 115.700 -0.116 0.000 2.566 81 S HA 0.882 5.350 4.470 -0.002 0.000 0.298 81 S C -0.946 173.588 174.600 -0.110 0.000 1.083 81 S CA -0.814 57.315 58.200 -0.118 0.000 0.978 81 S CB 2.205 65.336 63.200 -0.115 0.000 1.073 81 S HN 0.321 nan 8.310 nan 0.000 0.491 82 L N 1.573 122.729 121.223 -0.111 0.000 2.401 82 L HA 0.768 5.106 4.340 -0.002 0.000 0.266 82 L C -1.143 175.663 176.870 -0.108 0.000 0.991 82 L CA -0.567 54.195 54.840 -0.129 0.000 0.818 82 L CB 1.719 43.699 42.059 -0.131 0.000 1.321 82 L HN 0.791 nan 8.230 nan 0.000 0.413 83 L N 1.970 123.110 121.223 -0.139 0.000 2.470 83 L HA 0.605 4.943 4.340 -0.002 0.000 0.268 83 L C -1.135 175.647 176.870 -0.147 0.000 0.964 83 L CA -0.050 54.734 54.840 -0.093 0.000 0.839 83 L CB 2.083 44.087 42.059 -0.093 0.000 1.276 83 L HN 0.649 nan 8.230 nan 0.000 0.403 84 E N 5.762 125.927 120.200 -0.059 0.000 2.191 84 E HA 0.528 4.876 4.350 -0.002 0.000 0.263 84 E C -1.127 175.523 176.600 0.084 0.000 0.881 84 E CA -0.661 55.702 56.400 -0.062 0.000 0.757 84 E CB 2.071 31.756 29.700 -0.025 0.000 1.147 84 E HN 0.362 nan 8.360 nan 0.000 0.414 85 I N 3.109 123.749 120.570 0.117 0.000 2.339 85 I HA 0.225 4.394 4.170 -0.002 0.000 0.290 85 I C 0.389 176.671 176.117 0.276 0.000 0.994 85 I CA -0.404 61.009 61.300 0.188 0.000 1.191 85 I CB 1.031 39.115 38.000 0.140 0.000 1.343 85 I HN 0.548 nan 8.210 nan 0.000 0.458 86 N N 3.975 122.788 118.700 0.188 0.000 2.257 86 N HA 0.237 4.975 4.740 -0.002 0.000 0.200 86 N C 0.615 176.169 175.510 0.073 0.000 1.163 86 N CA 0.164 53.294 53.050 0.134 0.000 0.891 86 N CB 2.167 40.723 38.487 0.115 0.000 1.067 86 N HN 0.790 nan 8.380 nan 0.000 0.497 87 G N 0.343 109.191 108.800 0.080 0.000 2.596 87 G HA2 0.452 4.411 3.960 -0.002 0.000 0.296 87 G HA3 0.452 4.411 3.960 -0.002 0.000 0.296 87 G C -1.578 173.358 174.900 0.061 0.000 1.513 87 G CA -0.683 44.451 45.100 0.057 0.000 0.851 87 G HN -0.021 nan 8.290 nan 0.000 0.548 88 I N 1.266 121.869 120.570 0.055 0.000 2.315 88 I HA 0.295 4.464 4.170 -0.002 0.000 0.291 88 I C 0.042 176.192 176.117 0.055 0.000 1.006 88 I CA -0.887 60.445 61.300 0.054 0.000 1.265 88 I CB 1.750 39.783 38.000 0.055 0.000 1.387 88 I HN 0.106 nan 8.210 nan 0.000 0.475 89 V N 7.968 127.904 119.914 0.037 0.000 2.334 89 V HA 0.242 4.360 4.120 -0.002 0.000 0.267 89 V C 0.248 176.351 176.094 0.015 0.000 1.040 89 V CA -0.406 61.899 62.300 0.009 0.000 0.866 89 V CB 0.697 32.509 31.823 -0.019 0.000 1.019 89 V HN 0.490 nan 8.190 nan 0.000 0.468 90 L N 5.351 126.591 121.223 0.028 0.000 2.270 90 L HA 0.619 4.958 4.340 -0.002 0.000 0.286 90 L C 0.738 177.588 176.870 -0.033 0.000 1.059 90 L CA -0.078 54.791 54.840 0.049 0.000 0.839 90 L CB 0.957 43.126 42.059 0.183 0.000 1.221 90 L HN 0.729 nan 8.230 nan 0.000 0.431 91 A N 3.381 126.186 122.820 -0.026 0.000 2.271 91 A HA 0.367 4.686 4.320 -0.002 0.000 0.288 91 A C 1.072 178.646 177.584 -0.017 0.000 1.094 91 A CA -0.435 51.575 52.037 -0.045 0.000 0.828 91 A CB 0.711 19.697 19.000 -0.024 0.000 1.091 91 A HN 0.779 nan 8.150 nan 0.000 0.493 92 K N 0.001 120.386 120.400 -0.025 0.000 2.097 92 K HA -0.094 4.224 4.320 -0.002 0.000 0.206 92 K C -0.078 176.532 176.600 0.016 0.000 1.049 92 K CA 1.272 57.559 56.287 0.000 0.000 0.933 92 K CB -0.012 32.483 32.500 -0.008 0.000 0.717 92 K HN 0.741 nan 8.250 nan 0.000 0.442 93 E N 0.987 121.195 120.200 0.012 0.000 2.174 93 E HA 0.092 4.440 4.350 -0.002 0.000 0.282 93 E C 0.813 177.424 176.600 0.019 0.000 0.992 93 E CA -0.410 56.000 56.400 0.017 0.000 0.803 93 E CB 1.219 30.929 29.700 0.016 0.000 1.090 93 E HN -0.055 nan 8.360 nan 0.000 0.396 94 I N 3.499 124.081 120.570 0.021 0.000 2.185 94 I HA -0.347 3.822 4.170 -0.002 0.000 0.246 94 I C 2.248 178.376 176.117 0.018 0.000 1.088 94 I CA 1.927 63.239 61.300 0.021 0.000 1.347 94 I CB -0.802 37.209 38.000 0.018 0.000 1.041 94 I HN 0.605 nan 8.210 nan 0.000 0.415 95 K N 0.424 120.834 120.400 0.017 0.000 2.283 95 K HA -0.096 4.222 4.320 -0.002 0.000 0.202 95 K C 1.219 177.832 176.600 0.023 0.000 1.048 95 K CA 1.259 57.556 56.287 0.018 0.000 0.948 95 K CB -0.197 32.312 32.500 0.016 0.000 0.742 95 K HN 0.230 nan 8.250 nan 0.000 0.458 96 N N 1.015 119.730 118.700 0.024 0.000 2.336 96 N HA 0.027 4.765 4.740 -0.002 0.000 0.189 96 N C -0.532 174.988 175.510 0.018 0.000 1.113 96 N CA 0.029 53.097 53.050 0.030 0.000 0.858 96 N CB -0.091 38.417 38.487 0.035 0.000 0.970 96 N HN 0.219 nan 8.380 nan 0.000 0.471 97 N N 0.474 119.184 118.700 0.016 0.000 2.453 97 N HA 0.098 4.837 4.740 -0.002 0.000 0.253 97 N C 0.069 175.589 175.510 0.017 0.000 1.252 97 N CA 0.476 53.535 53.050 0.015 0.000 0.917 97 N CB 0.981 39.481 38.487 0.021 0.000 1.117 97 N HN -0.047 nan 8.380 nan 0.000 0.442 98 S N -0.074 115.636 115.700 0.018 0.000 2.757 98 S HA 0.634 5.103 4.470 -0.002 0.000 0.285 98 S C -1.892 172.730 174.600 0.037 0.000 1.196 98 S CA -0.682 57.536 58.200 0.029 0.000 0.856 98 S CB 0.684 63.908 63.200 0.040 0.000 1.212 98 S HN 0.264 nan 8.310 nan 0.000 0.516 99 I N 3.287 123.894 120.570 0.062 0.000 2.499 99 I HA 0.420 4.588 4.170 -0.002 0.000 0.288 99 I C -0.877 175.360 176.117 0.200 0.000 1.048 99 I CA -0.729 60.624 61.300 0.088 0.000 1.062 99 I CB 1.640 39.654 38.000 0.024 0.000 1.238 99 I HN 0.539 nan 8.210 nan 0.000 0.426 100 N N 6.810 125.604 118.700 0.157 0.000 2.488 100 N HA 0.448 5.187 4.740 -0.002 0.000 0.274 100 N C -0.801 174.851 175.510 0.236 0.000 1.111 100 N CA 0.092 53.238 53.050 0.160 0.000 0.974 100 N CB 1.022 39.550 38.487 0.068 0.000 1.089 100 N HN 0.551 nan 8.380 nan 0.000 0.465 101 Y N -1.672 118.638 120.300 0.016 0.000 2.713 101 Y HA 0.660 5.209 4.550 -0.002 0.000 0.335 101 Y C -1.802 174.098 175.900 0.000 0.000 1.222 101 Y CA -1.157 56.949 58.100 0.010 0.000 1.061 101 Y CB 0.632 39.090 38.460 -0.003 0.000 1.314 101 Y HN 0.106 nan 8.280 nan 0.000 0.453 102 V N 2.338 122.244 119.914 -0.013 0.000 2.709 102 V HA 0.819 4.938 4.120 -0.002 0.000 0.308 102 V C -0.735 175.387 176.094 0.047 0.000 1.062 102 V CA -0.142 62.072 62.300 -0.143 0.000 0.901 102 V CB 1.578 33.345 31.823 -0.092 0.000 1.003 102 V HN 1.142 nan 8.190 nan 0.000 0.425 103 S N 2.501 118.209 115.700 0.013 0.000 2.569 103 S HA 0.984 5.453 4.470 -0.002 0.000 0.280 103 S C -0.758 173.817 174.600 -0.041 0.000 1.111 103 S CA -0.255 57.981 58.200 0.060 0.000 0.887 103 S CB 2.355 65.682 63.200 0.211 0.000 1.095 103 S HN 1.754 nan 8.310 nan 0.000 0.476 104 A N 1.098 123.884 122.820 -0.057 0.000 2.486 104 A HA 0.816 5.135 4.320 -0.002 0.000 0.300 104 A C -1.676 175.863 177.584 -0.075 0.000 1.048 104 A CA -0.680 51.311 52.037 -0.076 0.000 0.696 104 A CB 1.645 20.585 19.000 -0.099 0.000 1.278 104 A HN 1.273 nan 8.150 nan 0.000 0.405 105 L N 2.480 123.665 121.223 -0.064 0.000 2.372 105 L HA 0.767 5.106 4.340 -0.002 0.000 0.274 105 L C -1.466 175.324 176.870 -0.133 0.000 0.988 105 L CA -0.274 54.478 54.840 -0.147 0.000 0.833 105 L CB 0.996 42.953 42.059 -0.169 0.000 1.236 105 L HN 0.561 nan 8.230 nan 0.000 0.410 106 I N 5.301 125.751 120.570 -0.201 0.000 2.406 106 I HA 0.402 4.570 4.170 -0.002 0.000 0.290 106 I C -0.904 175.080 176.117 -0.222 0.000 0.999 106 I CA -0.247 60.998 61.300 -0.092 0.000 1.124 106 I CB 1.380 39.346 38.000 -0.057 0.000 1.289 106 I HN 0.369 nan 8.210 nan 0.000 0.441 107 F N 3.842 123.846 119.950 0.091 0.000 2.404 107 F HA 0.803 5.329 4.527 -0.003 0.000 0.339 107 F C 0.854 176.691 175.800 0.062 0.000 1.105 107 F CA -0.371 57.669 58.000 0.065 0.000 1.087 107 F CB 1.818 40.854 39.000 0.061 0.000 1.143 107 F HN 0.479 nan 8.300 nan 0.000 0.491 108 G N 2.392 111.334 108.800 0.237 0.000 2.576 108 G HA2 0.532 4.491 3.960 -0.002 0.000 0.290 108 G HA3 0.532 4.491 3.960 -0.002 0.000 0.290 108 G C -1.822 173.149 174.900 0.118 0.000 1.442 108 G CA -1.159 44.034 45.100 0.154 0.000 0.792 108 G HN 0.418 nan 8.290 nan 0.000 0.491 109 R N 1.332 121.897 120.500 0.109 0.000 2.337 109 R HA 0.385 4.723 4.340 -0.002 0.000 0.319 109 R C -2.588 173.784 176.300 0.121 0.000 0.954 109 R CA -1.495 54.660 56.100 0.091 0.000 0.840 109 R CB 2.270 32.627 30.300 0.094 0.000 1.164 109 R HN 0.333 nan 8.270 nan 0.000 0.472 110 P HA 0.040 nan 4.420 nan 0.000 0.271 110 P C -1.269 176.187 177.300 0.260 0.000 1.218 110 P CA 0.017 63.147 63.100 0.051 0.000 0.780 110 P CB 0.343 31.915 31.700 -0.213 0.000 0.901 111 Y N -2.053 118.419 120.300 0.287 0.000 2.492 111 Y HA 0.568 5.116 4.550 -0.003 0.000 0.346 111 Y C -0.224 175.838 175.900 0.270 0.000 0.997 111 Y CA -1.658 56.611 58.100 0.282 0.000 1.025 111 Y CB 1.205 39.747 38.460 0.136 0.000 1.263 111 Y HN 0.316 nan 8.280 nan 0.000 0.454 112 E N 3.108 123.422 120.200 0.190 0.000 2.354 112 E HA 0.300 4.649 4.350 -0.002 0.000 0.269 112 E C -0.852 175.703 176.600 -0.075 0.000 1.036 112 E CA -0.590 55.611 56.400 -0.331 0.000 0.876 112 E CB 0.656 30.145 29.700 -0.352 0.000 1.009 112 E HN 0.609 nan 8.360 nan 0.000 0.416 113 I N 4.721 125.206 120.570 -0.142 0.000 2.312 113 I HA 0.103 4.272 4.170 -0.002 0.000 0.290 113 I C -0.223 175.883 176.117 -0.018 0.000 1.008 113 I CA -0.066 61.229 61.300 -0.009 0.000 1.226 113 I CB 1.056 39.056 38.000 -0.001 0.000 1.371 113 I HN 0.631 nan 8.210 nan 0.000 0.468 114 D N 1.950 122.361 120.400 0.018 0.000 2.388 114 D HA -0.044 4.594 4.640 -0.002 0.000 0.208 114 D C 0.522 176.835 176.300 0.022 0.000 1.035 114 D CA 0.191 54.203 54.000 0.019 0.000 0.875 114 D CB 0.289 41.106 40.800 0.028 0.000 0.984 114 D HN 0.433 nan 8.370 nan 0.000 0.508 115 D N 0.894 121.309 120.400 0.024 0.000 2.368 115 D HA -0.025 4.613 4.640 -0.002 0.000 0.268 115 D C 0.836 177.147 176.300 0.018 0.000 1.298 115 D CA 0.435 54.445 54.000 0.017 0.000 0.938 115 D CB 0.923 41.736 40.800 0.021 0.000 1.101 115 D HN -0.044 nan 8.370 nan 0.000 0.509 116 T N 3.080 117.644 114.554 0.017 0.000 2.803 116 T HA -0.199 4.149 4.350 -0.002 0.000 0.269 116 T C 1.524 176.247 174.700 0.039 0.000 1.052 116 T CA 1.173 63.293 62.100 0.033 0.000 1.136 116 T CB 0.060 68.948 68.868 0.033 0.000 0.864 116 T HN 0.398 nan 8.240 nan 0.000 0.467 117 E N 1.291 121.506 120.200 0.025 0.000 2.106 117 E HA -0.034 4.315 4.350 -0.002 0.000 0.192 117 E C 2.097 178.707 176.600 0.017 0.000 0.984 117 E CA 1.133 57.551 56.400 0.029 0.000 0.806 117 E CB -0.045 29.667 29.700 0.019 0.000 0.750 117 E HN 0.407 nan 8.360 nan 0.000 0.458 118 K N 0.088 120.489 120.400 0.001 0.000 2.155 118 K HA -0.060 4.258 4.320 -0.002 0.000 0.203 118 K C 2.076 178.642 176.600 -0.057 0.000 1.052 118 K CA 1.014 57.279 56.287 -0.036 0.000 0.948 118 K CB -0.009 32.475 32.500 -0.027 0.000 0.728 118 K HN 0.024 nan 8.250 nan 0.000 0.448 119 K N 1.025 121.427 120.400 0.003 0.000 2.032 119 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 119 K C 2.092 178.796 176.600 0.172 0.000 1.048 119 K CA 1.462 57.791 56.287 0.069 0.000 0.927 119 K CB -0.276 32.300 32.500 0.128 0.000 0.712 119 K HN 0.094 nan 8.250 nan 0.000 0.441 120 I N 1.075 121.729 120.570 0.140 0.000 2.194 120 I HA -0.296 3.872 4.170 -0.002 0.000 0.246 120 I C 2.561 178.726 176.117 0.080 0.000 1.093 120 I CA 1.351 62.765 61.300 0.190 0.000 1.355 120 I CB -0.285 37.819 38.000 0.173 0.000 1.046 120 I HN 0.213 nan 8.210 nan 0.000 0.413 121 E N 0.983 121.158 120.200 -0.041 0.000 2.153 121 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 121 E C 2.028 178.450 176.600 -0.296 0.000 0.988 121 E CA 1.284 57.574 56.400 -0.184 0.000 0.811 121 E CB -0.151 29.462 29.700 -0.145 0.000 0.746 121 E HN 0.287 nan 8.360 nan 0.000 0.466 122 V N 0.053 119.789 119.914 -0.296 0.000 2.453 122 V HA -0.160 3.959 4.120 -0.002 0.000 0.247 122 V C 1.873 177.734 176.094 -0.388 0.000 1.048 122 V CA 1.606 63.638 62.300 -0.446 0.000 1.049 122 V CB -0.587 30.893 31.823 -0.572 0.000 0.672 122 V HN 0.262 nan 8.190 nan 0.000 0.457 123 F N 0.185 119.962 119.950 -0.289 0.000 2.234 123 F HA -0.100 4.426 4.527 -0.002 0.000 0.299 123 F C 2.581 178.116 175.800 -0.440 0.000 1.087 123 F CA 1.716 59.574 58.000 -0.237 0.000 1.340 123 F CB -0.331 38.651 39.000 -0.030 0.000 1.031 123 F HN -0.036 nan 8.300 nan 0.000 0.500 124 R N 0.721 120.762 120.500 -0.764 0.000 2.073 124 R HA -0.151 4.187 4.340 -0.002 0.000 0.234 124 R C 2.163 178.086 176.300 -0.627 0.000 1.134 124 R CA 1.371 56.642 56.100 -1.381 0.000 0.952 124 R CB -0.522 28.811 30.300 -1.611 0.000 0.850 124 R HN 0.304 nan 8.270 nan 0.000 0.433 125 L N 0.736 121.708 121.223 -0.418 0.000 2.042 125 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 125 L C 2.521 179.299 176.870 -0.154 0.000 1.076 125 L CA 0.829 55.528 54.840 -0.236 0.000 0.749 125 L CB -0.515 41.443 42.059 -0.169 0.000 0.893 125 L HN 0.257 nan 8.230 nan 0.000 0.432 126 L N -0.565 120.560 121.223 -0.163 0.000 2.027 126 L HA -0.158 4.180 4.340 -0.002 0.000 0.206 126 L C 2.508 179.356 176.870 -0.037 0.000 1.074 126 L CA 2.095 56.886 54.840 -0.081 0.000 0.745 126 L CB -0.753 41.228 42.059 -0.129 0.000 0.898 126 L HN 0.150 nan 8.230 nan 0.000 0.433 127 T N -0.613 113.923 114.554 -0.030 0.000 2.746 127 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 127 T C 1.701 176.406 174.700 0.009 0.000 1.039 127 T CA 1.419 63.550 62.100 0.053 0.000 1.142 127 T CB -0.223 68.786 68.868 0.235 0.000 0.866 127 T HN 0.357 nan 8.240 nan 0.000 0.444 128 E N 1.156 121.323 120.200 -0.056 0.000 2.204 128 E HA -0.043 4.305 4.350 -0.002 0.000 0.194 128 E C 2.180 178.768 176.600 -0.021 0.000 0.989 128 E CA 0.731 57.100 56.400 -0.051 0.000 0.824 128 E CB -0.077 29.560 29.700 -0.104 0.000 0.756 128 E HN 0.513 nan 8.360 nan 0.000 0.477 129 K N 0.378 120.773 120.400 -0.008 0.000 2.097 129 K HA -0.046 4.272 4.320 -0.002 0.000 0.205 129 K C 2.326 178.949 176.600 0.039 0.000 1.050 129 K CA 0.706 57.017 56.287 0.039 0.000 0.938 129 K CB -0.034 32.513 32.500 0.079 0.000 0.718 129 K HN 0.072 nan 8.250 nan 0.000 0.442 130 L N 0.174 121.387 121.223 -0.018 0.000 2.023 130 L HA -0.064 4.275 4.340 -0.002 0.000 0.205 130 L C 0.515 177.355 176.870 -0.051 0.000 1.073 130 L CA 0.663 55.437 54.840 -0.110 0.000 0.745 130 L CB 0.186 42.145 42.059 -0.167 0.000 0.900 130 L HN -0.118 nan 8.230 nan 0.000 0.435 131 V N -0.406 119.507 119.914 -0.002 0.000 2.637 131 V HA 0.044 4.163 4.120 -0.002 0.000 0.274 131 V C -0.323 175.790 176.094 0.032 0.000 1.004 131 V CA -0.855 61.472 62.300 0.045 0.000 0.894 131 V CB 1.409 33.294 31.823 0.103 0.000 1.046 131 V HN 0.050 nan 8.190 nan 0.000 0.467 132 K N 2.599 123.011 120.400 0.021 0.000 2.472 132 K HA 0.391 4.709 4.320 -0.002 0.000 0.280 132 K C 1.396 177.946 176.600 -0.083 0.000 1.028 132 K CA 1.525 57.803 56.287 -0.015 0.000 1.045 132 K CB 0.231 32.731 32.500 0.001 0.000 0.902 132 K HN 2.159 nan 8.250 nan 0.000 0.478 133 G N 3.250 111.946 108.800 -0.174 0.000 2.194 133 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.236 133 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.236 133 G C 1.014 175.474 174.900 -0.732 0.000 0.987 133 G CA 0.613 45.465 45.100 -0.414 0.000 0.635 133 G HN 0.703 nan 8.290 nan 0.000 0.520 134 R N 0.376 120.597 120.500 -0.465 0.000 2.090 134 R HA 0.057 4.396 4.340 -0.002 0.000 0.228 134 R C 2.147 178.402 176.300 -0.074 0.000 1.110 134 R CA 1.889 57.813 56.100 -0.293 0.000 0.973 134 R CB -0.790 29.534 30.300 0.040 0.000 0.869 134 R HN 0.639 nan 8.270 nan 0.000 0.440 135 W N 1.448 122.648 121.300 -0.167 0.000 2.321 135 W HA -0.223 4.435 4.660 -0.002 0.000 0.306 135 W C 0.386 176.841 176.519 -0.107 0.000 1.217 135 W CA 1.937 59.221 57.345 -0.102 0.000 1.257 135 W CB -0.144 29.269 29.460 -0.079 0.000 1.145 135 W HN 0.157 nan 8.180 nan 0.000 0.509 136 D N -0.159 120.242 120.400 0.002 0.000 2.264 136 D HA -0.129 4.509 4.640 -0.002 0.000 0.208 136 D C 0.975 177.189 176.300 -0.142 0.000 0.966 136 D CA 1.065 55.009 54.000 -0.093 0.000 0.864 136 D CB -0.454 40.326 40.800 -0.033 0.000 0.933 136 D HN 0.297 nan 8.370 nan 0.000 0.499 137 N N -0.047 118.566 118.700 -0.145 0.000 2.275 137 N HA 0.039 4.778 4.740 -0.002 0.000 0.236 137 N C -0.213 175.265 175.510 -0.054 0.000 1.154 137 N CA 0.030 53.039 53.050 -0.067 0.000 0.866 137 N CB 1.417 39.918 38.487 0.024 0.000 1.093 137 N HN -0.092 nan 8.380 nan 0.000 0.515 138 S N 0.046 115.664 115.700 -0.138 0.000 2.697 138 S HA 0.579 5.048 4.470 -0.002 0.000 0.289 138 S C -0.932 173.527 174.600 -0.235 0.000 1.149 138 S CA -0.617 57.501 58.200 -0.137 0.000 0.850 138 S CB 1.156 64.299 63.200 -0.095 0.000 1.151 138 S HN 0.021 nan 8.310 nan 0.000 0.491 139 I N 2.722 123.173 120.570 -0.199 0.000 2.337 139 I HA 0.276 4.445 4.170 -0.002 0.000 0.291 139 I C 0.157 176.090 176.117 -0.307 0.000 1.046 139 I CA -0.221 60.944 61.300 -0.225 0.000 1.324 139 I CB 0.746 38.653 38.000 -0.155 0.000 1.409 139 I HN 0.484 nan 8.210 nan 0.000 0.494 140 K N 7.380 127.535 120.400 -0.408 0.000 2.118 140 K HA 0.400 4.719 4.320 -0.002 0.000 0.264 140 K C -2.196 174.212 176.600 -0.321 0.000 1.000 140 K CA -1.433 54.535 56.287 -0.532 0.000 0.929 140 K CB 0.303 32.346 32.500 -0.762 0.000 1.021 140 K HN 0.341 nan 8.250 nan 0.000 0.463 141 P HA 0.012 nan 4.420 nan 0.000 0.275 141 P C -0.774 176.423 177.300 -0.172 0.000 1.227 141 P CA -0.432 62.520 63.100 -0.248 0.000 0.781 141 P CB 1.079 32.555 31.700 -0.372 0.000 0.906 142 S N 1.779 117.375 115.700 -0.174 0.000 2.672 142 S HA 0.211 4.679 4.470 -0.002 0.000 0.276 142 S C 1.271 175.807 174.600 -0.107 0.000 1.207 142 S CA -0.475 57.630 58.200 -0.159 0.000 1.002 142 S CB 0.299 63.350 63.200 -0.248 0.000 0.998 142 S HN 0.541 nan 8.310 nan 0.000 0.542 143 Y N 0.229 120.490 120.300 -0.064 0.000 2.274 143 Y HA 0.019 4.568 4.550 -0.002 0.000 0.290 143 Y C 1.728 177.597 175.900 -0.052 0.000 1.145 143 Y CA 1.557 59.627 58.100 -0.051 0.000 1.203 143 Y CB -1.160 37.280 38.460 -0.032 0.000 0.984 143 Y HN 0.669 nan 8.280 nan 0.000 0.533 144 E N 0.751 120.731 120.200 -0.367 0.000 2.110 144 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 144 E C 1.681 178.205 176.600 -0.128 0.000 0.988 144 E CA 1.551 57.812 56.400 -0.232 0.000 0.804 144 E CB -0.280 29.210 29.700 -0.349 0.000 0.745 144 E HN 0.523 nan 8.360 nan 0.000 0.458 145 D N -0.001 120.306 120.400 -0.153 0.000 2.178 145 D HA -0.106 4.532 4.640 -0.002 0.000 0.201 145 D C 1.492 177.724 176.300 -0.113 0.000 0.980 145 D CA 0.843 54.760 54.000 -0.137 0.000 0.842 145 D CB 0.024 40.716 40.800 -0.180 0.000 0.948 145 D HN 0.193 nan 8.370 nan 0.000 0.472 146 L N 0.340 121.511 121.223 -0.086 0.000 2.592 146 L HA 0.064 4.402 4.340 -0.002 0.000 0.227 146 L C 0.944 177.813 176.870 -0.001 0.000 1.127 146 L CA -0.181 54.628 54.840 -0.052 0.000 0.884 146 L CB -0.154 41.885 42.059 -0.033 0.000 1.065 146 L HN -0.061 nan 8.230 nan 0.000 0.457 147 N N 1.020 119.724 118.700 0.005 0.000 2.440 147 N HA 0.002 4.740 4.740 -0.002 0.000 0.265 147 N C 1.032 176.537 175.510 -0.009 0.000 1.239 147 N CA 1.101 54.160 53.050 0.015 0.000 0.909 147 N CB 0.724 39.225 38.487 0.024 0.000 1.066 147 N HN 0.330 nan 8.380 nan 0.000 0.474 148 G N 2.218 111.009 108.800 -0.015 0.000 2.176 148 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.253 148 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.253 148 G C -0.124 174.744 174.900 -0.053 0.000 0.979 148 G CA 0.148 45.223 45.100 -0.042 0.000 0.641 148 G HN 0.535 nan 8.290 nan 0.000 0.530 149 V N 2.462 122.359 119.914 -0.028 0.000 2.383 149 V HA 0.643 4.762 4.120 -0.002 0.000 0.275 149 V C 0.547 176.645 176.094 0.007 0.000 1.036 149 V CA -0.612 61.672 62.300 -0.028 0.000 0.889 149 V CB 0.635 32.483 31.823 0.042 0.000 0.985 149 V HN 0.582 nan 8.190 nan 0.000 0.459 150 F N 4.927 124.885 119.950 0.014 0.000 2.371 150 F HA 0.857 5.383 4.527 -0.002 0.000 0.329 150 F C -0.384 175.473 175.800 0.094 0.000 1.107 150 F CA -1.166 56.845 58.000 0.020 0.000 1.137 150 F CB 0.935 40.029 39.000 0.158 0.000 1.214 150 F HN 0.175 nan 8.300 nan 0.000 0.536 151 V N 3.384 123.457 119.914 0.264 0.000 2.577 151 V HA 0.438 4.557 4.120 -0.002 0.000 0.303 151 V C -1.094 175.012 176.094 0.021 0.000 1.042 151 V CA -0.709 61.722 62.300 0.219 0.000 0.872 151 V CB 1.515 33.378 31.823 0.067 0.000 0.998 151 V HN 0.717 nan 8.190 nan 0.000 0.423 152 F N 2.485 122.610 119.950 0.293 0.000 2.495 152 F HA 0.793 5.319 4.527 -0.002 0.000 0.327 152 F C 0.552 176.338 175.800 -0.022 0.000 1.103 152 F CA -0.603 57.435 58.000 0.063 0.000 0.949 152 F CB 1.950 40.950 39.000 0.001 0.000 1.142 152 F HN 0.563 nan 8.300 nan 0.000 0.457 153 A N 2.641 125.358 122.820 -0.171 0.000 2.309 153 A HA 0.744 5.062 4.320 -0.002 0.000 0.298 153 A C -1.007 176.314 177.584 -0.438 0.000 1.165 153 A CA -0.508 51.271 52.037 -0.429 0.000 0.821 153 A CB 0.626 19.235 19.000 -0.652 0.000 1.102 153 A HN 0.561 nan 8.150 nan 0.000 0.500 154 V N 3.725 123.474 119.914 -0.275 0.000 2.409 154 V HA 0.284 4.402 4.120 -0.002 0.000 0.290 154 V C -0.181 175.867 176.094 -0.077 0.000 1.017 154 V CA -0.602 61.636 62.300 -0.104 0.000 0.841 154 V CB 1.236 33.019 31.823 -0.066 0.000 1.003 154 V HN 0.946 nan 8.190 nan 0.000 0.426 155 K N 4.998 125.423 120.400 0.040 0.000 2.110 155 K HA 0.558 4.877 4.320 -0.002 0.000 0.263 155 K C -2.694 173.948 176.600 0.071 0.000 0.975 155 K CA -1.782 54.531 56.287 0.043 0.000 0.895 155 K CB 1.275 33.833 32.500 0.096 0.000 1.060 155 K HN 0.355 nan 8.250 nan 0.000 0.448 156 P HA -0.007 nan 4.420 nan 0.000 0.271 156 P C -0.089 177.316 177.300 0.174 0.000 1.233 156 P CA 0.078 63.260 63.100 0.135 0.000 0.764 156 P CB 0.949 32.740 31.700 0.151 0.000 0.825 157 E N 2.842 123.152 120.200 0.184 0.000 2.047 157 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 157 E C 0.257 176.962 176.600 0.175 0.000 0.987 157 E CA 1.158 57.654 56.400 0.159 0.000 0.799 157 E CB 0.270 30.058 29.700 0.148 0.000 0.752 157 E HN 0.575 nan 8.360 nan 0.000 0.449 158 T N -2.230 112.479 114.554 0.258 0.000 2.843 158 T HA 0.517 4.866 4.350 -0.002 0.000 0.302 158 T C -0.782 174.156 174.700 0.396 0.000 1.232 158 T CA -0.850 61.401 62.100 0.252 0.000 1.009 158 T CB 1.456 70.434 68.868 0.183 0.000 1.254 158 T HN 0.220 nan 8.240 nan 0.000 0.504 159 F N -0.829 119.223 119.950 0.171 0.000 2.686 159 F HA 0.887 5.413 4.527 -0.002 0.000 0.311 159 F C -0.697 175.192 175.800 0.148 0.000 1.128 159 F CA -0.755 57.319 58.000 0.123 0.000 0.946 159 F CB 1.323 40.357 39.000 0.057 0.000 1.336 159 F HN 1.034 nan 8.300 nan 0.000 0.457 163 A N 1.418 123.976 122.820 -0.436 0.000 2.605 163 A HA 0.722 5.040 4.320 -0.002 0.000 0.294 163 A C -1.820 175.426 177.584 -0.564 0.000 1.062 163 A CA -0.669 50.959 52.037 -0.682 0.000 0.682 163 A CB 2.097 20.910 19.000 -0.312 0.000 1.278 163 A HN 0.583 nan 8.150 nan 0.000 0.410 164 R N 0.460 120.612 120.500 -0.581 0.000 2.686 164 R HA 0.785 5.124 4.340 -0.002 0.000 0.286 164 R C -1.269 174.975 176.300 -0.094 0.000 0.969 164 R CA -0.096 55.908 56.100 -0.161 0.000 0.898 164 R CB 2.255 32.581 30.300 0.044 0.000 1.183 164 R HN 0.862 nan 8.270 nan 0.000 0.456 165 T N 1.083 115.611 114.554 -0.042 0.000 2.843 165 T HA 0.715 5.064 4.350 -0.002 0.000 0.302 165 T C -0.805 173.881 174.700 -0.022 0.000 1.232 165 T CA 0.601 62.686 62.100 -0.025 0.000 1.009 165 T CB 1.492 70.346 68.868 -0.025 0.000 1.254 165 T HN 0.965 nan 8.240 nan 0.000 0.504 166 G N 2.784 111.568 108.800 -0.026 0.000 2.685 166 G HA2 0.001 3.960 3.960 -0.002 0.000 0.387 166 G HA3 0.001 3.960 3.960 -0.002 0.000 0.387 166 G C -3.022 171.823 174.900 -0.092 0.000 1.324 166 G CA -0.460 44.614 45.100 -0.043 0.000 0.878 166 G HN 0.734 nan 8.290 nan 0.000 0.527 167 P HA 0.402 nan 4.420 nan 0.000 0.275 167 P C -2.396 174.733 177.300 -0.285 0.000 1.266 167 P CA -1.003 62.000 63.100 -0.162 0.000 0.793 167 P CB 0.035 31.656 31.700 -0.131 0.000 1.074 168 P HA 0.111 nan 4.420 nan 0.000 0.270 168 P C -0.679 176.426 177.300 -0.325 0.000 1.223 168 P CA 0.244 63.172 63.100 -0.286 0.000 0.785 168 P CB 0.040 31.636 31.700 -0.174 0.000 0.923 169 H N -0.032 119.020 119.070 -0.030 0.000 2.685 169 H HA 0.270 4.824 4.556 -0.003 0.000 0.286 169 H C -0.157 175.154 175.328 -0.029 0.000 1.102 169 H CA -0.507 55.525 56.048 -0.027 0.000 1.254 169 H CB 0.237 29.991 29.762 -0.014 0.000 1.397 169 H HN 0.259 nan 8.280 nan 0.000 0.473 170 D N 1.436 121.872 120.400 0.059 0.000 2.193 170 D HA 0.065 4.704 4.640 -0.002 0.000 0.249 170 D C 1.012 177.328 176.300 0.027 0.000 1.034 170 D CA -0.198 53.814 54.000 0.020 0.000 0.902 170 D CB 1.917 42.704 40.800 -0.021 0.000 1.182 170 D HN 0.585 nan 8.370 nan 0.000 0.436 171 T N -2.292 112.273 114.554 0.017 0.000 3.252 171 T HA 0.300 4.648 4.350 -0.002 0.000 0.286 171 T C -0.067 174.636 174.700 0.005 0.000 1.013 171 T CA -0.313 61.794 62.100 0.012 0.000 0.914 171 T CB -0.235 68.640 68.868 0.012 0.000 1.131 171 T HN 0.335 nan 8.240 nan 0.000 0.529 172 S N -1.105 114.596 115.700 0.002 0.000 2.596 172 S HA 0.493 4.962 4.470 -0.002 0.000 0.270 172 S C 0.211 174.810 174.600 -0.003 0.000 1.155 172 S CA -0.530 57.671 58.200 0.000 0.000 0.827 172 S CB 1.356 64.558 63.200 0.003 0.000 1.130 172 S HN 0.002 nan 8.310 nan 0.000 0.467 173 T N 0.680 115.234 114.554 -0.000 0.000 3.060 173 T HA 0.245 4.593 4.350 -0.002 0.000 0.249 173 T C -0.380 174.322 174.700 0.004 0.000 1.079 173 T CA 0.175 62.275 62.100 -0.000 0.000 1.013 173 T CB -0.591 68.278 68.868 0.002 0.000 0.975 173 T HN 0.708 nan 8.240 nan 0.000 0.518 174 D N 2.253 122.657 120.400 0.006 0.000 2.478 174 D HA 0.020 4.659 4.640 -0.002 0.000 0.234 174 D C 0.190 176.501 176.300 0.018 0.000 1.154 174 D CA 0.444 54.452 54.000 0.013 0.000 0.874 174 D CB 0.428 41.237 40.800 0.015 0.000 1.198 174 D HN -0.018 nan 8.370 nan 0.000 0.455 175 D N 1.594 122.010 120.400 0.027 0.000 2.551 175 D HA 0.236 4.875 4.640 -0.002 0.000 0.223 175 D C -0.556 175.779 176.300 0.058 0.000 1.144 175 D CA -0.262 53.762 54.000 0.040 0.000 1.025 175 D CB -0.850 39.974 40.800 0.039 0.000 1.085 175 D HN 0.252 nan 8.370 nan 0.000 0.506 176 I N 1.947 122.555 120.570 0.063 0.000 2.499 176 I HA 0.375 4.544 4.170 -0.002 0.000 0.288 176 I C -0.078 176.116 176.117 0.129 0.000 1.048 176 I CA -1.242 60.116 61.300 0.097 0.000 1.062 176 I CB 1.936 39.977 38.000 0.069 0.000 1.238 176 I HN 0.401 nan 8.210 nan 0.000 0.426 177 W N 7.102 128.403 121.300 0.002 0.000 2.210 177 W HA 0.394 5.052 4.660 -0.003 0.000 0.330 177 W C 0.209 176.728 176.519 -0.001 0.000 1.334 177 W CA 0.454 57.799 57.345 0.001 0.000 1.227 177 W CB 0.839 30.299 29.460 -0.000 0.000 1.178 177 W HN 0.577 nan 8.180 nan 0.000 0.560 178 S N 4.860 120.083 115.700 -0.796 0.000 2.570 178 S HA 0.983 5.451 4.470 -0.002 0.000 0.286 178 S C -0.375 173.403 174.600 -1.369 0.000 1.099 178 S CA -0.264 57.453 58.200 -0.805 0.000 0.913 178 S CB 1.918 64.900 63.200 -0.365 0.000 1.085 178 S HN 1.392 nan 8.310 nan 0.000 0.480 179 G N -0.096 108.160 108.800 -0.907 0.000 2.327 179 G HA2 0.437 4.396 3.960 -0.002 0.000 0.291 179 G HA3 0.437 4.396 3.960 -0.002 0.000 0.291 179 G C -2.052 172.739 174.900 -0.182 0.000 1.290 179 G CA -0.212 44.513 45.100 -0.625 0.000 0.857 179 G HN 1.304 nan 8.290 nan 0.000 0.520 180 V N 0.404 120.305 119.914 -0.020 0.000 2.448 180 V HA 0.553 4.671 4.120 -0.002 0.000 0.295 180 V C -0.544 175.634 176.094 0.141 0.000 1.025 180 V CA -0.723 61.611 62.300 0.055 0.000 0.859 180 V CB 1.374 33.205 31.823 0.015 0.000 0.988 180 V HN 0.584 nan 8.190 nan 0.000 0.431 181 L N 7.840 129.146 121.223 0.138 0.000 2.282 181 L HA 0.457 4.796 4.340 -0.002 0.000 0.287 181 L C -2.325 174.581 176.870 0.059 0.000 1.075 181 L CA -1.718 53.187 54.840 0.108 0.000 0.839 181 L CB 0.282 42.398 42.059 0.095 0.000 1.219 181 L HN 0.415 nan 8.230 nan 0.000 0.434 182 P HA 0.264 nan 4.420 nan 0.000 0.275 182 P C -0.481 176.812 177.300 -0.011 0.000 1.227 182 P CA -0.086 63.025 63.100 0.018 0.000 0.781 182 P CB 0.747 32.457 31.700 0.017 0.000 0.906 183 I N 3.177 123.724 120.570 -0.040 0.000 2.355 183 I HA 0.220 4.388 4.170 -0.002 0.000 0.288 183 I C 0.253 176.204 176.117 -0.276 0.000 0.999 183 I CA -0.626 60.602 61.300 -0.120 0.000 1.163 183 I CB 1.145 39.094 38.000 -0.085 0.000 1.316 183 I HN 0.134 nan 8.210 nan 0.000 0.454 184 Q N 5.710 125.339 119.800 -0.285 0.000 2.282 184 Q HA 0.467 4.806 4.340 -0.002 0.000 0.260 184 Q C -0.862 174.901 176.000 -0.395 0.000 0.964 184 Q CA -0.574 55.059 55.803 -0.284 0.000 0.880 184 Q CB 2.208 30.882 28.738 -0.106 0.000 1.286 184 Q HN 0.496 nan 8.270 nan 0.000 0.445 185 H N 1.491 120.600 119.070 0.066 0.000 2.539 185 H HA 0.498 5.053 4.556 -0.003 0.000 0.332 185 H C -0.492 174.824 175.328 -0.021 0.000 1.031 185 H CA -0.289 55.796 56.048 0.062 0.000 1.206 185 H CB 1.371 31.224 29.762 0.152 0.000 1.446 185 H HN 0.439 nan 8.280 nan 0.000 0.496 186 T N 3.510 118.112 114.554 0.080 0.000 2.900 186 T HA 0.388 4.737 4.350 -0.002 0.000 0.295 186 T C 0.713 175.434 174.700 0.034 0.000 1.044 186 T CA -0.733 61.386 62.100 0.032 0.000 0.995 186 T CB 1.783 70.666 68.868 0.024 0.000 1.072 186 T HN 0.331 nan 8.240 nan 0.000 0.473 187 I N 3.232 123.821 120.570 0.032 0.000 2.396 187 I HA 0.248 4.417 4.170 -0.002 0.000 0.289 187 I C 1.043 177.193 176.117 0.056 0.000 1.056 187 I CA 0.030 61.365 61.300 0.059 0.000 1.365 187 I CB 0.717 38.768 38.000 0.085 0.000 1.407 187 I HN 0.742 nan 8.210 nan 0.000 0.509 188 S N 3.875 119.577 115.700 0.003 0.000 2.758 188 S HA 0.404 4.873 4.470 -0.002 0.000 0.292 188 S C -0.255 174.163 174.600 -0.303 0.000 1.131 188 S CA -0.995 57.154 58.200 -0.085 0.000 0.997 188 S CB 1.211 64.364 63.200 -0.078 0.000 1.111 188 S HN 0.573 nan 8.310 nan 0.000 0.552 189 E N 0.071 119.959 120.200 -0.520 0.000 2.652 189 E HA 0.215 4.563 4.350 -0.002 0.000 0.255 189 E C 0.366 176.557 176.600 -0.682 0.000 0.952 189 E CA 0.600 56.387 56.400 -1.022 0.000 0.947 189 E CB 0.159 29.539 29.700 -0.533 0.000 0.912 189 E HN 0.769 nan 8.360 nan 0.000 0.489 190 A N 4.055 126.413 122.820 -0.769 0.000 2.470 190 A HA 0.556 4.875 4.320 -0.002 0.000 0.251 190 A C 0.580 178.130 177.584 -0.057 0.000 1.245 190 A CA 0.301 52.224 52.037 -0.189 0.000 0.932 190 A CB -0.157 18.857 19.000 0.022 0.000 1.037 190 A HN 1.007 nan 8.150 nan 0.000 0.522 191 G N -2.197 106.560 108.800 -0.072 0.000 2.760 191 G HA2 0.455 4.413 3.960 -0.002 0.000 0.540 191 G HA3 0.455 4.413 3.960 -0.002 0.000 0.540 191 G C 0.017 174.997 174.900 0.134 0.000 1.476 191 G CA 0.470 45.588 45.100 0.031 0.000 0.949 191 G HN 0.687 nan 8.290 nan 0.000 0.633 192 E N 0.740 120.989 120.200 0.082 0.000 2.338 192 E HA -0.046 4.302 4.350 -0.002 0.000 0.197 192 E C 1.469 178.102 176.600 0.056 0.000 1.007 192 E CA 1.492 57.950 56.400 0.096 0.000 0.849 192 E CB -0.180 29.549 29.700 0.049 0.000 0.774 192 E HN 0.501 nan 8.360 nan 0.000 0.506 193 N N -0.262 118.458 118.700 0.034 0.000 2.238 193 N HA 0.345 5.084 4.740 -0.002 0.000 0.222 193 N C 0.190 175.691 175.510 -0.015 0.000 1.133 193 N CA 0.555 53.608 53.050 0.004 0.000 0.854 193 N CB 0.937 39.423 38.487 -0.000 0.000 1.041 193 N HN 0.498 nan 8.380 nan 0.000 0.510 194 A N 1.898 124.714 122.820 -0.006 0.000 2.346 194 A HA 0.423 4.741 4.320 -0.002 0.000 0.252 194 A C -1.972 175.516 177.584 -0.160 0.000 1.089 194 A CA -0.790 51.208 52.037 -0.065 0.000 0.797 194 A CB -0.203 18.789 19.000 -0.014 0.000 1.047 194 A HN -0.017 nan 8.150 nan 0.000 0.494 195 P HA 0.082 nan 4.420 nan 0.000 0.270 195 P C 0.411 177.457 177.300 -0.423 0.000 1.223 195 P CA -0.160 62.714 63.100 -0.378 0.000 0.785 195 P CB 0.470 31.758 31.700 -0.687 0.000 0.923 196 E N 0.960 121.002 120.200 -0.263 0.000 2.150 196 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 196 E C 1.799 178.291 176.600 -0.180 0.000 0.985 196 E CA 1.437 57.723 56.400 -0.190 0.000 0.814 196 E CB -0.602 29.053 29.700 -0.076 0.000 0.752 196 E HN 0.657 nan 8.360 nan 0.000 0.466 197 Y N -0.764 119.488 120.300 -0.080 0.000 2.421 197 Y HA -0.062 4.487 4.550 -0.002 0.000 0.292 197 Y C 2.028 177.867 175.900 -0.101 0.000 1.136 197 Y CA 0.405 58.461 58.100 -0.073 0.000 1.255 197 Y CB -0.757 37.681 38.460 -0.036 0.000 0.991 197 Y HN -0.223 nan 8.280 nan 0.000 0.552 198 V N 1.121 120.741 119.914 -0.490 0.000 2.379 198 V HA -0.151 3.967 4.120 -0.002 0.000 0.243 198 V C 2.278 178.046 176.094 -0.545 0.000 1.035 198 V CA 1.675 63.771 62.300 -0.340 0.000 1.035 198 V CB -0.424 31.209 31.823 -0.317 0.000 0.673 198 V HN 0.306 nan 8.190 nan 0.000 0.457 199 K N 1.120 121.093 120.400 -0.710 0.000 2.209 199 K HA -0.137 4.181 4.320 -0.002 0.000 0.204 199 K C 2.245 178.389 176.600 -0.760 0.000 1.048 199 K CA 1.661 57.241 56.287 -1.178 0.000 0.940 199 K CB -0.356 31.795 32.500 -0.581 0.000 0.729 199 K HN 0.612 nan 8.250 nan 0.000 0.451 200 S N 0.861 116.332 115.700 -0.381 0.000 2.507 200 S HA -0.034 4.434 4.470 -0.002 0.000 0.235 200 S C 1.768 176.290 174.600 -0.130 0.000 0.988 200 S CA 0.604 58.691 58.200 -0.188 0.000 0.944 200 S CB -0.296 62.848 63.200 -0.092 0.000 0.762 200 S HN 0.218 nan 8.310 nan 0.000 0.526 201 L N -0.333 120.790 121.223 -0.168 0.000 2.529 201 L HA 0.261 4.599 4.340 -0.002 0.000 0.223 201 L C 0.069 176.993 176.870 0.091 0.000 1.113 201 L CA -0.274 54.550 54.840 -0.027 0.000 0.861 201 L CB -0.335 41.728 42.059 0.008 0.000 1.012 201 L HN 0.251 nan 8.230 nan 0.000 0.461 202 Y N 1.166 121.459 120.300 -0.011 0.000 2.620 202 Y HA 0.244 4.792 4.550 -0.002 0.000 0.330 202 Y C 1.580 177.476 175.900 -0.007 0.000 1.186 202 Y CA 0.150 58.243 58.100 -0.011 0.000 1.467 202 Y CB -0.375 38.076 38.460 -0.014 0.000 1.262 202 Y HN 0.230 nan 8.280 nan 0.000 0.550 203 G N 2.218 111.108 108.800 0.150 0.000 2.184 203 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.264 203 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.264 203 G C 0.433 175.365 174.900 0.053 0.000 0.975 203 G CA 0.256 45.403 45.100 0.077 0.000 0.642 203 G HN 0.602 nan 8.290 nan 0.000 0.536 204 K N 1.013 121.446 120.400 0.055 0.000 2.322 204 K HA 0.376 4.695 4.320 -0.002 0.000 0.283 204 K C 0.561 177.169 176.600 0.012 0.000 1.042 204 K CA -0.635 55.669 56.287 0.028 0.000 0.958 204 K CB 0.276 32.789 32.500 0.023 0.000 0.984 204 K HN 0.274 nan 8.250 nan 0.000 0.473 205 R N 4.498 125.003 120.500 0.009 0.000 2.389 205 R HA 0.223 4.562 4.340 -0.002 0.000 0.295 205 R C 0.259 176.546 176.300 -0.022 0.000 1.075 205 R CA -0.129 55.974 56.100 0.005 0.000 1.005 205 R CB 0.323 30.636 30.300 0.020 0.000 0.987 205 R HN 0.617 nan 8.270 nan 0.000 0.452 206 I N -0.999 119.522 120.570 -0.081 0.000 3.170 206 I HA 0.475 4.643 4.170 -0.002 0.000 0.312 206 I C -0.543 175.481 176.117 -0.155 0.000 1.085 206 I CA -1.038 60.120 61.300 -0.237 0.000 0.999 206 I CB 1.129 38.807 38.000 -0.537 0.000 1.233 206 I HN 0.603 nan 8.210 nan 0.000 0.467 207 F N 0.302 120.289 119.950 0.062 0.000 3.074 207 F HA -0.187 4.339 4.527 -0.002 0.000 0.289 207 F C -0.412 175.414 175.800 0.044 0.000 0.863 207 F CA 0.206 58.207 58.000 0.002 0.000 1.121 207 F CB -2.173 36.758 39.000 -0.115 0.000 1.169 207 F HN 0.454 nan 8.300 nan 0.000 0.570 208 I N 0.000 120.679 120.570 0.181 0.000 2.984 208 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 208 I CA 0.000 61.376 61.300 0.126 0.000 1.566 208 I CB 0.000 38.069 38.000 0.115 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494