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 3eoz_1_A DATA FIRST_RESID 19 DATA SEQUENCE NTTKHIILVR HGXXXXXXXX XXXXXXXTKE GCKQADITGK KLKDILNNKK DATA SEQUENCE VSVIYHSDXI RAKETANIIS KYFPDANLIN DPNLNEGTXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX KRINKAYETY FYKPSGDEDE YQLVICHGNV IRYFLCRALQ DATA SEQUENCE IPLFAWLRFS SYNCGITWLV LDDEGSVVLR EFGSVSHLPF ESVTYF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.521 175.510 0.019 0.000 1.280 19 N CA 0.000 53.060 53.050 0.018 0.000 0.885 19 N CB 0.000 38.492 38.487 0.008 0.000 1.341 20 T N -0.279 114.281 114.554 0.009 0.000 2.884 20 T HA 0.611 4.962 4.350 0.001 0.000 0.298 20 T C -0.485 174.203 174.700 -0.020 0.000 0.998 20 T CA 0.343 62.445 62.100 0.004 0.000 1.124 20 T CB -0.409 68.458 68.868 -0.001 0.000 0.931 20 T HN 0.797 nan 8.240 nan 0.000 0.531 21 T N 2.306 116.847 114.554 -0.022 0.000 2.912 21 T HA 0.540 4.891 4.350 0.001 0.000 0.299 21 T C -0.912 173.722 174.700 -0.111 0.000 1.052 21 T CA -1.083 60.969 62.100 -0.080 0.000 0.996 21 T CB 1.624 70.442 68.868 -0.083 0.000 1.070 21 T HN 0.596 nan 8.240 nan 0.000 0.465 22 K N 1.398 121.680 120.400 -0.196 0.000 2.206 22 K HA 0.424 4.744 4.320 0.001 0.000 0.264 22 K C -1.235 175.202 176.600 -0.273 0.000 0.967 22 K CA -0.726 55.434 56.287 -0.211 0.000 0.844 22 K CB 0.626 32.958 32.500 -0.280 0.000 1.099 22 K HN 0.759 nan 8.250 nan 0.000 0.441 23 H N 3.803 122.677 119.070 -0.327 0.000 2.595 23 H HA 0.308 4.865 4.556 0.001 0.000 0.313 23 H C -0.503 174.628 175.328 -0.328 0.000 1.023 23 H CA -0.425 55.488 56.048 -0.225 0.000 1.218 23 H CB 0.596 30.275 29.762 -0.139 0.000 1.403 23 H HN 0.347 nan 8.280 nan 0.000 0.477 24 I N 5.305 125.737 120.570 -0.229 0.000 2.310 24 I HA 0.203 4.374 4.170 0.001 0.000 0.287 24 I C -0.144 175.833 176.117 -0.233 0.000 1.073 24 I CA -0.245 60.873 61.300 -0.304 0.000 1.216 24 I CB 0.388 38.078 38.000 -0.516 0.000 1.415 24 I HN 0.483 nan 8.210 nan 0.000 0.480 25 I N 7.134 127.514 120.570 -0.315 0.000 2.281 25 I HA 0.242 4.413 4.170 0.001 0.000 0.293 25 I C 0.058 176.118 176.117 -0.095 0.000 1.085 25 I CA -0.395 60.731 61.300 -0.290 0.000 1.257 25 I CB 0.451 38.115 38.000 -0.559 0.000 1.430 25 I HN 0.355 nan 8.210 nan 0.000 0.489 26 L N 7.116 128.366 121.223 0.045 0.000 2.319 26 L HA 0.356 4.697 4.340 0.001 0.000 0.280 26 L C -0.238 176.693 176.870 0.103 0.000 1.099 26 L CA -0.523 54.384 54.840 0.112 0.000 0.828 26 L CB 0.990 43.182 42.059 0.221 0.000 1.150 26 L HN 0.318 nan 8.230 nan 0.000 0.442 27 V N 4.309 124.268 119.914 0.076 0.000 2.378 27 V HA 0.343 4.464 4.120 0.001 0.000 0.288 27 V C 0.311 176.434 176.094 0.048 0.000 1.016 27 V CA -0.722 61.619 62.300 0.068 0.000 0.840 27 V CB 1.563 33.419 31.823 0.056 0.000 0.994 27 V HN 0.686 nan 8.190 nan 0.000 0.431 28 R N 2.672 123.179 120.500 0.011 0.000 2.389 28 R HA 0.153 4.494 4.340 0.001 0.000 0.295 28 R C 1.010 177.271 176.300 -0.066 0.000 1.075 28 R CA -0.108 55.932 56.100 -0.100 0.000 1.005 28 R CB 0.729 30.962 30.300 -0.112 0.000 0.987 28 R HN 0.978 nan 8.270 nan 0.000 0.452 29 H N 1.937 121.009 119.070 0.004 0.000 2.562 29 H HA 0.239 4.796 4.556 0.002 0.000 0.267 29 H C 0.956 176.276 175.328 -0.014 0.000 0.959 29 H CA 0.174 56.228 56.048 0.010 0.000 1.204 29 H CB -0.083 29.702 29.762 0.039 0.000 1.430 29 H HN 0.682 nan 8.280 nan 0.000 0.545 47 K N 1.499 121.905 120.400 0.010 0.000 2.063 47 K HA -0.105 4.216 4.320 0.001 0.000 0.208 47 K C 1.865 178.473 176.600 0.013 0.000 1.048 47 K CA 2.164 58.457 56.287 0.010 0.000 0.928 47 K CB -0.010 32.495 32.500 0.009 0.000 0.713 47 K HN 0.557 nan 8.250 nan 0.000 0.442 48 E N -0.614 119.594 120.200 0.014 0.000 2.152 48 E HA 0.008 4.359 4.350 0.001 0.000 0.192 48 E C 1.856 178.466 176.600 0.017 0.000 0.983 48 E CA 1.461 57.870 56.400 0.015 0.000 0.818 48 E CB -0.717 28.992 29.700 0.015 0.000 0.758 48 E HN 0.379 nan 8.360 nan 0.000 0.467 49 G N 0.180 108.990 108.800 0.018 0.000 2.476 49 G HA2 -0.328 3.633 3.960 0.001 0.000 0.218 49 G HA3 -0.328 3.633 3.960 0.001 0.000 0.218 49 G C 1.833 176.748 174.900 0.026 0.000 1.164 49 G CA 1.143 46.257 45.100 0.022 0.000 0.768 49 G HN 0.438 nan 8.290 nan 0.000 0.560 50 C N 0.130 119.443 119.300 0.022 0.000 2.432 50 C HA 0.036 4.497 4.460 0.001 0.000 0.277 50 C C 2.751 177.760 174.990 0.031 0.000 1.249 50 C CA 1.180 60.212 59.018 0.024 0.000 1.725 50 C CB -0.726 27.024 27.740 0.017 0.000 2.028 50 C HN 0.628 nan 8.230 nan 0.000 0.477 51 K N 0.251 120.666 120.400 0.026 0.000 2.074 51 K HA -0.236 4.085 4.320 0.001 0.000 0.209 51 K C 2.133 178.752 176.600 0.031 0.000 1.048 51 K CA 1.672 57.976 56.287 0.028 0.000 0.926 51 K CB -0.121 32.391 32.500 0.021 0.000 0.713 51 K HN 0.420 nan 8.250 nan 0.000 0.444 52 Q N -0.166 119.651 119.800 0.027 0.000 2.096 52 Q HA 0.003 4.344 4.340 0.001 0.000 0.197 52 Q C 2.201 178.222 176.000 0.035 0.000 0.964 52 Q CA 1.339 57.156 55.803 0.024 0.000 0.838 52 Q CB -0.344 28.402 28.738 0.013 0.000 0.906 52 Q HN 0.442 nan 8.270 nan 0.000 0.444 53 A N 1.420 124.267 122.820 0.046 0.000 1.917 53 A HA -0.267 4.054 4.320 0.001 0.000 0.219 53 A C 1.918 179.553 177.584 0.085 0.000 1.182 53 A CA 2.155 54.231 52.037 0.065 0.000 0.633 53 A CB -0.775 18.264 19.000 0.065 0.000 0.819 53 A HN 0.413 nan 8.150 nan 0.000 0.448 54 D N -0.507 119.947 120.400 0.089 0.000 2.117 54 D HA -0.096 4.545 4.640 0.001 0.000 0.198 54 D C 1.723 178.057 176.300 0.058 0.000 0.982 54 D CA 1.347 55.430 54.000 0.138 0.000 0.828 54 D CB -0.194 40.681 40.800 0.125 0.000 0.967 54 D HN 0.505 nan 8.370 nan 0.000 0.464 55 I N -0.141 120.440 120.570 0.018 0.000 2.252 55 I HA -0.205 3.965 4.170 0.001 0.000 0.245 55 I C 2.224 178.313 176.117 -0.048 0.000 1.102 55 I CA 1.004 62.287 61.300 -0.028 0.000 1.385 55 I CB -0.446 37.551 38.000 -0.005 0.000 1.064 55 I HN 0.052 nan 8.210 nan 0.000 0.414 56 T N 0.693 115.244 114.554 -0.004 0.000 2.684 56 T HA -0.166 4.184 4.350 0.001 0.000 0.267 56 T C 1.951 176.642 174.700 -0.014 0.000 1.036 56 T CA 1.666 63.773 62.100 0.011 0.000 1.148 56 T CB -0.811 68.084 68.868 0.045 0.000 0.863 56 T HN 0.589 nan 8.240 nan 0.000 0.436 57 G N 1.411 110.204 108.800 -0.013 0.000 2.476 57 G HA2 -0.280 3.681 3.960 0.001 0.000 0.218 57 G HA3 -0.280 3.681 3.960 0.001 0.000 0.218 57 G C 1.638 176.224 174.900 -0.524 0.000 1.164 57 G CA 1.181 46.254 45.100 -0.044 0.000 0.768 57 G HN 0.426 nan 8.290 nan 0.000 0.560 58 K N 0.156 120.099 120.400 -0.762 0.000 2.057 58 K HA -0.020 4.301 4.320 0.001 0.000 0.207 58 K C 2.595 178.995 176.600 -0.334 0.000 1.049 58 K CA 1.334 57.172 56.287 -0.747 0.000 0.931 58 K CB -0.097 32.135 32.500 -0.448 0.000 0.714 58 K HN 0.202 nan 8.250 nan 0.000 0.440 59 K N 0.490 120.783 120.400 -0.179 0.000 2.057 59 K HA -0.059 4.262 4.320 0.001 0.000 0.206 59 K C 1.953 178.534 176.600 -0.033 0.000 1.050 59 K CA 1.066 57.306 56.287 -0.078 0.000 0.935 59 K CB -0.051 32.436 32.500 -0.021 0.000 0.715 59 K HN 0.039 nan 8.250 nan 0.000 0.439 60 L N 0.773 122.010 121.223 0.024 0.000 2.127 60 L HA -0.210 4.131 4.340 0.001 0.000 0.211 60 L C 2.374 179.344 176.870 0.167 0.000 1.089 60 L CA 1.025 55.939 54.840 0.123 0.000 0.757 60 L CB -0.283 41.874 42.059 0.163 0.000 0.899 60 L HN 0.063 nan 8.230 nan 0.000 0.434 61 K N 0.201 120.649 120.400 0.079 0.000 2.062 61 K HA -0.133 4.188 4.320 0.001 0.000 0.205 61 K C 1.678 178.247 176.600 -0.052 0.000 1.051 61 K CA 1.222 57.505 56.287 -0.006 0.000 0.941 61 K CB -0.181 32.154 32.500 -0.275 0.000 0.719 61 K HN 0.142 nan 8.250 nan 0.000 0.440 62 D N 0.319 120.666 120.400 -0.089 0.000 2.133 62 D HA -0.182 4.458 4.640 0.001 0.000 0.195 62 D C 1.892 178.140 176.300 -0.087 0.000 0.997 62 D CA 1.521 55.472 54.000 -0.083 0.000 0.840 62 D CB -0.090 40.660 40.800 -0.083 0.000 0.947 62 D HN 0.285 nan 8.370 nan 0.000 0.452 63 I N 0.193 120.698 120.570 -0.109 0.000 2.235 63 I HA -0.175 3.996 4.170 0.001 0.000 0.241 63 I C 2.421 178.470 176.117 -0.113 0.000 1.085 63 I CA 0.554 61.731 61.300 -0.206 0.000 1.378 63 I CB -0.139 37.601 38.000 -0.432 0.000 1.076 63 I HN -0.089 nan 8.210 nan 0.000 0.415 64 L N 0.315 121.532 121.223 -0.010 0.000 2.201 64 L HA -0.159 4.182 4.340 0.001 0.000 0.212 64 L C 1.450 178.281 176.870 -0.065 0.000 1.105 64 L CA 0.505 55.319 54.840 -0.042 0.000 0.775 64 L CB -0.725 41.340 42.059 0.009 0.000 0.913 64 L HN 0.448 nan 8.230 nan 0.000 0.440 65 N N 0.830 119.512 118.700 -0.030 0.000 1.241 65 N HA -0.415 4.326 4.740 0.001 0.000 0.135 65 N C 1.000 176.489 175.510 -0.035 0.000 0.723 65 N CA 2.473 55.498 53.050 -0.041 0.000 0.950 65 N CB -1.283 37.175 38.487 -0.049 0.000 1.215 65 N HN 0.508 nan 8.380 nan 0.000 0.520 66 N N 0.159 118.835 118.700 -0.040 0.000 2.073 66 N HA -0.244 4.497 4.740 0.001 0.000 0.199 66 N C -0.146 175.338 175.510 -0.044 0.000 1.023 66 N CA 1.565 54.594 53.050 -0.035 0.000 0.880 66 N CB -0.541 37.928 38.487 -0.029 0.000 1.052 66 N HN 0.446 nan 8.380 nan 0.000 0.449 67 K N 1.697 122.031 120.400 -0.110 0.000 2.397 67 K HA 0.002 4.322 4.320 0.001 0.000 0.265 67 K C 0.064 176.611 176.600 -0.088 0.000 0.982 67 K CA 0.131 56.305 56.287 -0.189 0.000 0.931 67 K CB 0.526 32.657 32.500 -0.614 0.000 0.943 67 K HN 0.315 nan 8.250 nan 0.000 0.501 68 K N 1.445 121.824 120.400 -0.035 0.000 2.211 68 K HA 0.182 4.503 4.320 0.001 0.000 0.275 68 K C -0.550 176.074 176.600 0.039 0.000 1.024 68 K CA -0.615 55.699 56.287 0.045 0.000 0.887 68 K CB 1.207 33.744 32.500 0.061 0.000 1.084 68 K HN 0.415 nan 8.250 nan 0.000 0.463 69 V N 3.461 123.379 119.914 0.006 0.000 2.406 69 V HA 0.134 4.255 4.120 0.001 0.000 0.272 69 V C 0.904 176.975 176.094 -0.038 0.000 1.043 69 V CA 0.353 62.596 62.300 -0.094 0.000 0.915 69 V CB 1.045 32.609 31.823 -0.432 0.000 0.988 69 V HN 0.942 nan 8.190 nan 0.000 0.466 70 S N 4.441 120.125 115.700 -0.026 0.000 2.406 70 S HA 0.082 4.553 4.470 0.001 0.000 0.228 70 S C 0.702 175.252 174.600 -0.083 0.000 1.020 70 S CA 0.960 59.144 58.200 -0.026 0.000 0.965 70 S CB 0.146 63.343 63.200 -0.005 0.000 0.798 70 S HN 1.758 nan 8.310 nan 0.000 0.488 71 V N 0.147 119.971 119.914 -0.151 0.000 3.000 71 V HA 0.550 4.671 4.120 0.001 0.000 0.300 71 V C -2.122 173.780 176.094 -0.320 0.000 1.251 71 V CA -1.188 60.945 62.300 -0.278 0.000 0.972 71 V CB 2.079 33.629 31.823 -0.455 0.000 1.065 71 V HN 0.387 nan 8.190 nan 0.000 0.431 72 I N 7.236 127.635 120.570 -0.286 0.000 2.405 72 I HA 0.416 4.587 4.170 0.001 0.000 0.280 72 I C -0.978 175.071 176.117 -0.113 0.000 1.027 72 I CA -0.458 60.743 61.300 -0.164 0.000 1.161 72 I CB 1.099 39.062 38.000 -0.061 0.000 1.300 72 I HN 0.593 nan 8.210 nan 0.000 0.463 73 Y N 4.860 125.165 120.300 0.008 0.000 2.326 73 Y HA 0.383 4.934 4.550 0.001 0.000 0.333 73 Y C 0.542 176.516 175.900 0.123 0.000 1.240 73 Y CA 0.030 58.141 58.100 0.017 0.000 1.365 73 Y CB 0.634 39.001 38.460 -0.155 0.000 1.289 73 Y HN 0.579 nan 8.280 nan 0.000 0.548 74 H N -2.617 116.577 119.070 0.207 0.000 3.042 74 H HA 0.586 5.142 4.556 0.001 0.000 0.346 74 H C -0.845 174.583 175.328 0.166 0.000 1.294 74 H CA -1.138 55.003 56.048 0.156 0.000 1.141 74 H CB 0.547 30.373 29.762 0.107 0.000 1.872 74 H HN 0.518 nan 8.280 nan 0.000 0.541 75 S N 0.470 116.304 115.700 0.223 0.000 2.641 75 S HA 0.148 4.619 4.470 0.001 0.000 0.261 75 S C 0.128 174.812 174.600 0.139 0.000 1.257 75 S CA -0.512 57.780 58.200 0.153 0.000 0.983 75 S CB 0.971 64.285 63.200 0.190 0.000 0.990 75 S HN 0.744 nan 8.310 nan 0.000 0.572 79 R N 1.205 121.598 120.500 -0.179 0.000 2.096 79 R HA 0.049 4.390 4.340 0.001 0.000 0.235 79 R C 2.078 178.197 176.300 -0.302 0.000 1.127 79 R CA 1.564 57.512 56.100 -0.254 0.000 0.968 79 R CB -0.361 29.733 30.300 -0.343 0.000 0.861 79 R HN 0.545 nan 8.270 nan 0.000 0.440 80 A N 1.638 124.230 122.820 -0.381 0.000 1.877 80 A HA -0.208 4.112 4.320 0.001 0.000 0.216 80 A C 1.966 179.524 177.584 -0.044 0.000 1.186 80 A CA 1.485 53.477 52.037 -0.075 0.000 0.620 80 A CB -0.272 18.800 19.000 0.120 0.000 0.822 80 A HN 0.196 nan 8.150 nan 0.000 0.443 81 K N -0.540 119.826 120.400 -0.057 0.000 2.057 81 K HA -0.172 4.149 4.320 0.001 0.000 0.207 81 K C 2.115 178.612 176.600 -0.172 0.000 1.049 81 K CA 1.651 57.818 56.287 -0.200 0.000 0.931 81 K CB -0.167 32.310 32.500 -0.039 0.000 0.714 81 K HN 0.640 nan 8.250 nan 0.000 0.440 82 E N -0.025 120.118 120.200 -0.095 0.000 2.058 82 E HA -0.171 4.179 4.350 0.001 0.000 0.194 82 E C 1.849 178.420 176.600 -0.049 0.000 0.997 82 E CA 1.813 58.175 56.400 -0.063 0.000 0.801 82 E CB 0.106 29.779 29.700 -0.045 0.000 0.746 82 E HN 0.253 nan 8.360 nan 0.000 0.450 83 T N 0.504 115.037 114.554 -0.034 0.000 2.708 83 T HA -0.179 4.172 4.350 0.001 0.000 0.266 83 T C 1.885 176.585 174.700 -0.001 0.000 1.037 83 T CA 1.252 63.360 62.100 0.014 0.000 1.146 83 T CB -0.413 68.499 68.868 0.073 0.000 0.865 83 T HN 0.307 nan 8.240 nan 0.000 0.435 84 A N 2.665 125.445 122.820 -0.067 0.000 1.873 84 A HA -0.250 4.070 4.320 0.001 0.000 0.218 84 A C 2.279 179.811 177.584 -0.086 0.000 1.193 84 A CA 1.939 53.906 52.037 -0.117 0.000 0.629 84 A CB -0.844 17.918 19.000 -0.397 0.000 0.826 84 A HN 0.405 nan 8.150 nan 0.000 0.447 85 N N -0.030 118.601 118.700 -0.114 0.000 2.069 85 N HA -0.127 4.614 4.740 0.001 0.000 0.191 85 N C 1.636 177.131 175.510 -0.025 0.000 1.031 85 N CA 1.763 54.772 53.050 -0.068 0.000 0.852 85 N CB -0.540 37.904 38.487 -0.071 0.000 1.018 85 N HN 0.571 nan 8.380 nan 0.000 0.423 86 I N 0.818 121.386 120.570 -0.003 0.000 2.226 86 I HA -0.211 3.960 4.170 0.001 0.000 0.245 86 I C 2.068 178.242 176.117 0.094 0.000 1.100 86 I CA 0.923 62.242 61.300 0.031 0.000 1.374 86 I CB -0.152 37.879 38.000 0.051 0.000 1.057 86 I HN 0.059 nan 8.210 nan 0.000 0.413 87 I N 0.234 120.886 120.570 0.137 0.000 2.286 87 I HA -0.243 3.927 4.170 0.001 0.000 0.245 87 I C 2.640 178.945 176.117 0.313 0.000 1.104 87 I CA 1.374 62.838 61.300 0.273 0.000 1.397 87 I CB -0.347 37.785 38.000 0.221 0.000 1.072 87 I HN 0.293 nan 8.210 nan 0.000 0.417 88 S N 0.930 116.733 115.700 0.172 0.000 2.462 88 S HA -0.231 4.239 4.470 0.001 0.000 0.243 88 S C 1.804 176.417 174.600 0.021 0.000 1.003 88 S CA 0.973 59.261 58.200 0.146 0.000 0.970 88 S CB -0.556 62.674 63.200 0.050 0.000 0.762 88 S HN 0.421 nan 8.310 nan 0.000 0.510 89 K N 0.319 120.643 120.400 -0.127 0.000 2.113 89 K HA -0.155 4.165 4.320 0.001 0.000 0.208 89 K C 1.339 177.605 176.600 -0.556 0.000 1.047 89 K CA 1.925 57.978 56.287 -0.389 0.000 0.928 89 K CB -0.412 31.694 32.500 -0.655 0.000 0.716 89 K HN 0.634 nan 8.250 nan 0.000 0.446 90 Y N -1.192 118.951 120.300 -0.262 0.000 2.482 90 Y HA 0.093 4.644 4.550 0.002 0.000 0.270 90 Y C 0.332 175.617 175.900 -1.025 0.000 1.152 90 Y CA 0.000 57.723 58.100 -0.629 0.000 1.292 90 Y CB 0.299 38.308 38.460 -0.752 0.000 1.070 90 Y HN -0.095 nan 8.280 nan 0.000 0.528 91 F N 0.525 120.500 119.950 0.042 0.000 2.564 91 F HA 0.359 4.887 4.527 0.001 0.000 0.329 91 F C -1.888 173.896 175.800 -0.026 0.000 1.458 91 F CA -2.413 55.590 58.000 0.006 0.000 1.117 91 F CB 0.714 39.718 39.000 0.006 0.000 1.383 91 F HN -0.157 nan 8.300 nan 0.000 0.571 92 P HA -0.195 nan 4.420 nan 0.000 0.218 92 P C 0.841 178.154 177.300 0.022 0.000 1.148 92 P CA 1.606 64.704 63.100 -0.003 0.000 0.822 92 P CB 0.182 31.855 31.700 -0.045 0.000 0.784 93 D N -0.500 119.926 120.400 0.042 0.000 2.340 93 D HA 0.113 4.753 4.640 0.001 0.000 0.220 93 D C 0.634 176.958 176.300 0.040 0.000 1.039 93 D CA -0.191 53.830 54.000 0.035 0.000 0.866 93 D CB -0.660 40.160 40.800 0.033 0.000 0.913 93 D HN 0.066 nan 8.370 nan 0.000 0.523 94 A N 0.305 123.163 122.820 0.063 0.000 2.388 94 A HA 0.324 4.645 4.320 0.001 0.000 0.257 94 A C 0.036 177.615 177.584 -0.008 0.000 1.095 94 A CA -0.535 51.517 52.037 0.024 0.000 0.791 94 A CB -0.100 18.922 19.000 0.036 0.000 1.029 94 A HN 0.182 nan 8.150 nan 0.000 0.489 95 N N 0.293 118.965 118.700 -0.046 0.000 2.529 95 N HA 0.429 5.170 4.740 0.001 0.000 0.278 95 N C -0.930 174.531 175.510 -0.081 0.000 1.146 95 N CA -0.158 52.859 53.050 -0.055 0.000 0.980 95 N CB 0.918 39.366 38.487 -0.065 0.000 1.124 95 N HN 0.593 nan 8.380 nan 0.000 0.458 96 L N 3.410 124.616 121.223 -0.028 0.000 2.280 96 L HA 0.506 4.847 4.340 0.001 0.000 0.287 96 L C -1.054 175.845 176.870 0.048 0.000 1.023 96 L CA -0.273 54.584 54.840 0.027 0.000 0.819 96 L CB 0.637 42.737 42.059 0.069 0.000 1.212 96 L HN 0.479 nan 8.230 nan 0.000 0.420 97 I N 4.228 124.802 120.570 0.008 0.000 2.436 97 I HA 0.313 4.484 4.170 0.001 0.000 0.289 97 I C -0.491 175.539 176.117 -0.144 0.000 1.010 97 I CA -0.688 60.604 61.300 -0.013 0.000 1.098 97 I CB 1.849 39.842 38.000 -0.013 0.000 1.266 97 I HN 0.512 nan 8.210 nan 0.000 0.434 98 N N 5.319 123.887 118.700 -0.221 0.000 2.419 98 N HA 0.124 4.865 4.740 0.001 0.000 0.264 98 N C -1.316 174.126 175.510 -0.112 0.000 1.031 98 N CA -0.021 52.765 53.050 -0.441 0.000 0.951 98 N CB 1.209 39.549 38.487 -0.244 0.000 1.101 98 N HN 0.475 nan 8.380 nan 0.000 0.488 99 D N 5.050 125.419 120.400 -0.050 0.000 2.461 99 D HA 0.310 4.951 4.640 0.001 0.000 0.240 99 D C -1.792 174.546 176.300 0.063 0.000 1.094 99 D CA -1.997 52.046 54.000 0.072 0.000 0.868 99 D CB 1.824 42.746 40.800 0.203 0.000 1.062 99 D HN 0.349 nan 8.370 nan 0.000 0.530 100 P HA -0.082 nan 4.420 nan 0.000 0.230 100 P C 0.623 177.958 177.300 0.059 0.000 1.158 100 P CA 0.644 63.771 63.100 0.045 0.000 0.769 100 P CB 0.371 32.088 31.700 0.028 0.000 0.807 101 N N 0.116 118.860 118.700 0.074 0.000 2.289 101 N HA -0.065 4.676 4.740 0.001 0.000 0.184 101 N C 1.766 177.356 175.510 0.133 0.000 1.016 101 N CA 0.455 53.558 53.050 0.088 0.000 0.872 101 N CB -0.461 38.078 38.487 0.086 0.000 0.973 101 N HN 0.185 nan 8.380 nan 0.000 0.433 102 L N 0.816 122.145 121.223 0.177 0.000 2.275 102 L HA -0.059 4.281 4.340 0.001 0.000 0.215 102 L C 0.044 176.983 176.870 0.116 0.000 1.119 102 L CA 0.161 55.120 54.840 0.199 0.000 0.790 102 L CB -0.542 41.658 42.059 0.236 0.000 0.919 102 L HN 0.126 nan 8.230 nan 0.000 0.443 103 N N 1.759 120.512 118.700 0.087 0.000 2.219 103 N HA -0.084 4.657 4.740 0.001 0.000 0.263 103 N C 0.176 175.688 175.510 0.003 0.000 1.269 103 N CA 0.399 53.480 53.050 0.052 0.000 0.831 103 N CB 0.167 38.673 38.487 0.031 0.000 1.059 103 N HN 0.202 nan 8.380 nan 0.000 0.475 104 E N 1.089 121.273 120.200 -0.027 0.000 2.349 104 E HA 0.500 4.851 4.350 0.001 0.000 0.265 104 E C 0.188 176.706 176.600 -0.137 0.000 1.064 104 E CA -0.751 55.582 56.400 -0.112 0.000 0.886 104 E CB 1.040 30.588 29.700 -0.253 0.000 1.036 104 E HN 0.493 nan 8.360 nan 0.000 0.413 105 G N 0.358 109.070 108.800 -0.147 0.000 3.176 105 G HA2 0.637 4.598 3.960 0.001 0.000 0.272 105 G HA3 0.637 4.598 3.960 0.001 0.000 0.272 105 G C -0.810 174.010 174.900 -0.134 0.000 1.349 105 G CA -0.061 44.958 45.100 -0.134 0.000 0.953 105 G HN 0.736 nan 8.290 nan 0.000 0.559 130 R N 0.189 120.666 120.500 -0.039 0.000 2.275 130 R HA 0.408 4.749 4.340 0.001 0.000 0.199 130 R C 1.834 178.149 176.300 0.025 0.000 0.989 130 R CA 1.043 57.140 56.100 -0.005 0.000 1.016 130 R CB -0.868 29.429 30.300 -0.005 0.000 0.918 130 R HN 0.780 nan 8.270 nan 0.000 0.473 131 I N 1.175 121.738 120.570 -0.010 0.000 2.454 131 I HA -0.293 3.878 4.170 0.001 0.000 0.254 131 I C 2.386 178.641 176.117 0.230 0.000 1.156 131 I CA 1.698 63.031 61.300 0.055 0.000 1.433 131 I CB -0.089 37.796 38.000 -0.191 0.000 1.082 131 I HN 0.627 nan 8.210 nan 0.000 0.432 132 N N 1.063 119.854 118.700 0.151 0.000 2.166 132 N HA -0.294 4.447 4.740 0.001 0.000 0.186 132 N C 1.922 177.559 175.510 0.211 0.000 1.019 132 N CA 1.291 54.483 53.050 0.238 0.000 0.856 132 N CB -0.081 38.488 38.487 0.136 0.000 0.993 132 N HN 0.379 nan 8.380 nan 0.000 0.426 133 K N 0.468 120.941 120.400 0.121 0.000 2.020 133 K HA -0.144 4.177 4.320 0.001 0.000 0.212 133 K C 2.161 178.787 176.600 0.042 0.000 1.050 133 K CA 1.654 57.976 56.287 0.057 0.000 0.929 133 K CB -0.236 32.278 32.500 0.024 0.000 0.714 133 K HN 0.281 nan 8.250 nan 0.000 0.443 134 A N 0.348 123.244 122.820 0.126 0.000 1.865 134 A HA -0.233 4.087 4.320 0.001 0.000 0.217 134 A C 2.075 179.744 177.584 0.142 0.000 1.191 134 A CA 1.745 53.870 52.037 0.146 0.000 0.623 134 A CB -1.055 18.206 19.000 0.435 0.000 0.826 134 A HN 0.552 nan 8.150 nan 0.000 0.444 135 Y N 0.417 120.876 120.300 0.266 0.000 2.053 135 Y HA -0.283 4.268 4.550 0.001 0.000 0.277 135 Y C 2.359 178.296 175.900 0.062 0.000 1.159 135 Y CA 2.525 60.665 58.100 0.067 0.000 1.125 135 Y CB -0.488 38.092 38.460 0.200 0.000 0.969 135 Y HN 0.491 nan 8.280 nan 0.000 0.492 136 E N -0.871 119.450 120.200 0.201 0.000 2.114 136 E HA -0.251 4.100 4.350 0.001 0.000 0.199 136 E C 1.997 178.530 176.600 -0.112 0.000 1.008 136 E CA 2.178 58.625 56.400 0.079 0.000 0.810 136 E CB -0.160 29.594 29.700 0.090 0.000 0.739 136 E HN 0.573 nan 8.360 nan 0.000 0.456 137 T N -0.502 113.891 114.554 -0.268 0.000 2.746 137 T HA -0.164 4.187 4.350 0.001 0.000 0.267 137 T C 1.213 175.649 174.700 -0.440 0.000 1.039 137 T CA 1.461 63.274 62.100 -0.479 0.000 1.142 137 T CB -0.265 68.082 68.868 -0.869 0.000 0.866 137 T HN 0.274 nan 8.240 nan 0.000 0.444 138 Y N -0.866 119.273 120.300 -0.269 0.000 2.436 138 Y HA 0.360 4.910 4.550 0.001 0.000 0.288 138 Y C 0.996 176.474 175.900 -0.704 0.000 1.112 138 Y CA -0.747 57.040 58.100 -0.521 0.000 1.220 138 Y CB -0.141 37.848 38.460 -0.784 0.000 1.073 138 Y HN 0.157 nan 8.280 nan 0.000 0.552 139 F N 0.655 120.321 119.950 -0.473 0.000 2.987 139 F HA 0.206 4.734 4.527 0.002 0.000 0.302 139 F C -0.381 175.243 175.800 -0.293 0.000 1.221 139 F CA -1.393 56.266 58.000 -0.569 0.000 1.307 139 F CB -0.774 37.508 39.000 -1.198 0.000 1.108 139 F HN -0.094 nan 8.300 nan 0.000 0.521 140 Y N -1.142 119.055 120.300 -0.171 0.000 2.387 140 Y HA 0.728 5.279 4.550 0.001 0.000 0.330 140 Y C 0.097 175.948 175.900 -0.081 0.000 1.133 140 Y CA -2.144 55.898 58.100 -0.096 0.000 1.152 140 Y CB -0.062 38.339 38.460 -0.099 0.000 1.215 140 Y HN 0.004 nan 8.280 nan 0.000 0.466 141 K N 3.913 124.299 120.400 -0.024 0.000 2.485 141 K HA 0.289 4.609 4.320 0.001 0.000 0.277 141 K C -2.709 173.796 176.600 -0.159 0.000 0.990 141 K CA -1.320 54.911 56.287 -0.094 0.000 0.994 141 K CB -1.293 31.204 32.500 -0.005 0.000 0.906 141 K HN 0.753 nan 8.250 nan 0.000 0.488 142 P HA 0.279 nan 4.420 nan 0.000 0.276 142 P C -0.533 176.744 177.300 -0.038 0.000 1.244 142 P CA -0.219 62.784 63.100 -0.161 0.000 0.801 142 P CB 1.194 32.793 31.700 -0.167 0.000 1.006 143 S N -1.010 114.694 115.700 0.006 0.000 2.704 143 S HA 0.844 5.314 4.470 0.001 0.000 0.296 143 S C 0.210 174.819 174.600 0.016 0.000 1.138 143 S CA -0.069 58.143 58.200 0.020 0.000 0.875 143 S CB 1.056 64.282 63.200 0.044 0.000 1.151 143 S HN 0.944 nan 8.310 nan 0.000 0.500 144 G N -0.190 108.620 108.800 0.017 0.000 2.725 144 G HA2 0.204 4.165 3.960 0.001 0.000 0.220 144 G HA3 0.204 4.165 3.960 0.001 0.000 0.220 144 G C -0.073 174.835 174.900 0.013 0.000 1.357 144 G CA 0.453 45.562 45.100 0.016 0.000 0.866 144 G HN 1.762 nan 8.290 nan 0.000 0.548 145 D N -0.375 120.035 120.400 0.016 0.000 2.538 145 D HA 0.720 5.361 4.640 0.001 0.000 0.231 145 D C 0.699 177.013 176.300 0.024 0.000 1.229 145 D CA 1.820 55.831 54.000 0.019 0.000 0.828 145 D CB 0.026 nan 40.800 nan 0.000 1.035 145 D HN 1.531 nan 8.370 nan 0.000 0.495 146 E N 0.960 121.172 120.200 0.021 0.000 2.165 146 E HA 0.514 4.864 4.350 0.001 0.000 0.266 146 E C -0.893 175.718 176.600 0.018 0.000 0.889 146 E CA -0.739 55.678 56.400 0.029 0.000 0.756 146 E CB 0.834 30.553 29.700 0.032 0.000 1.131 146 E HN 0.262 nan 8.360 nan 0.000 0.411 147 D N 1.241 121.660 120.400 0.031 0.000 2.400 147 D HA 0.270 4.911 4.640 0.001 0.000 0.238 147 D C -0.189 176.077 176.300 -0.057 0.000 1.157 147 D CA 0.510 54.502 54.000 -0.013 0.000 0.889 147 D CB 1.074 41.895 40.800 0.035 0.000 1.199 147 D HN 0.622 nan 8.370 nan 0.000 0.436 148 E N 0.368 120.443 120.200 -0.207 0.000 2.317 148 E HA 0.347 4.698 4.350 0.001 0.000 0.270 148 E C -1.418 174.907 176.600 -0.458 0.000 0.885 148 E CA -0.755 55.534 56.400 -0.184 0.000 0.760 148 E CB 1.247 30.885 29.700 -0.103 0.000 1.227 148 E HN 0.311 nan 8.360 nan 0.000 0.434 149 Y N 2.234 122.493 120.300 -0.069 0.000 2.326 149 Y HA 0.236 4.786 4.550 0.001 0.000 0.329 149 Y C -0.149 175.635 175.900 -0.194 0.000 0.973 149 Y CA -0.708 57.300 58.100 -0.153 0.000 1.162 149 Y CB 1.681 40.007 38.460 -0.224 0.000 1.147 149 Y HN 0.358 nan 8.280 nan 0.000 0.456 150 Q N 1.969 121.703 119.800 -0.111 0.000 2.451 150 Q HA 0.750 5.091 4.340 0.001 0.000 0.281 150 Q C -2.024 173.855 176.000 -0.201 0.000 1.099 150 Q CA -1.354 54.366 55.803 -0.138 0.000 0.806 150 Q CB 2.750 31.468 28.738 -0.033 0.000 1.419 150 Q HN 0.491 nan 8.270 nan 0.000 0.427 151 L N 1.141 122.253 121.223 -0.184 0.000 2.329 151 L HA 0.542 4.883 4.340 0.001 0.000 0.279 151 L C -0.913 175.923 176.870 -0.056 0.000 1.014 151 L CA -0.691 54.049 54.840 -0.167 0.000 0.814 151 L CB 2.156 44.096 42.059 -0.198 0.000 1.257 151 L HN 0.586 nan 8.230 nan 0.000 0.424 152 V N 5.030 124.914 119.914 -0.050 0.000 2.380 152 V HA 0.445 4.566 4.120 0.001 0.000 0.286 152 V C -0.102 176.033 176.094 0.069 0.000 1.015 152 V CA -0.475 61.817 62.300 -0.014 0.000 0.834 152 V CB 1.490 33.217 31.823 -0.160 0.000 1.009 152 V HN 0.498 nan 8.190 nan 0.000 0.428 153 I N 5.832 126.483 120.570 0.134 0.000 2.304 153 I HA 0.630 4.800 4.170 0.001 0.000 0.291 153 I C 0.295 176.554 176.117 0.237 0.000 1.018 153 I CA -0.022 61.381 61.300 0.172 0.000 1.260 153 I CB 0.786 38.893 38.000 0.179 0.000 1.390 153 I HN 0.895 nan 8.210 nan 0.000 0.475 154 C N 3.410 122.823 119.300 0.187 0.000 3.266 154 C HA 0.441 4.902 4.460 0.001 0.000 0.369 154 C C -0.380 174.545 174.990 -0.109 0.000 1.580 154 C CA -0.954 58.167 59.018 0.172 0.000 1.165 154 C CB 1.745 29.576 27.740 0.152 0.000 1.835 154 C HN 0.716 nan 8.230 nan 0.000 0.433 155 H N 0.247 119.227 119.070 -0.151 0.000 2.482 155 H HA 0.355 4.912 4.556 0.001 0.000 0.344 155 H C 1.362 176.596 175.328 -0.157 0.000 1.151 155 H CA 0.960 56.851 56.048 -0.262 0.000 1.300 155 H CB 1.941 31.654 29.762 -0.083 0.000 1.494 155 H HN 1.018 nan 8.280 nan 0.000 0.542 156 G N 3.245 111.739 108.800 -0.510 0.000 2.513 156 G HA2 -0.356 3.605 3.960 0.001 0.000 0.219 156 G HA3 -0.356 3.605 3.960 0.001 0.000 0.219 156 G C 1.330 176.237 174.900 0.011 0.000 1.160 156 G CA 0.744 45.724 45.100 -0.199 0.000 0.767 156 G HN 0.612 nan 8.290 nan 0.000 0.571 157 N N 0.423 119.229 118.700 0.178 0.000 2.094 157 N HA -0.120 4.621 4.740 0.001 0.000 0.191 157 N C 2.242 177.730 175.510 -0.038 0.000 1.023 157 N CA 1.375 54.475 53.050 0.083 0.000 0.857 157 N CB -0.667 37.867 38.487 0.078 0.000 1.013 157 N HN 0.263 nan 8.380 nan 0.000 0.426 158 V N 1.423 121.286 119.914 -0.085 0.000 2.453 158 V HA -0.086 4.035 4.120 0.001 0.000 0.247 158 V C 2.261 178.093 176.094 -0.438 0.000 1.048 158 V CA 0.891 62.986 62.300 -0.341 0.000 1.049 158 V CB -0.357 31.258 31.823 -0.347 0.000 0.672 158 V HN 0.209 nan 8.190 nan 0.000 0.457 159 I N -0.236 120.236 120.570 -0.164 0.000 2.127 159 I HA -0.274 3.897 4.170 0.001 0.000 0.241 159 I C 2.795 178.911 176.117 -0.001 0.000 1.075 159 I CA 1.739 63.035 61.300 -0.007 0.000 1.334 159 I CB -0.429 37.622 38.000 0.085 0.000 1.040 159 I HN 0.198 nan 8.210 nan 0.000 0.405 160 R N -0.462 120.037 120.500 -0.002 0.000 2.120 160 R HA -0.223 4.118 4.340 0.001 0.000 0.234 160 R C 2.371 178.617 176.300 -0.091 0.000 1.123 160 R CA 1.667 57.751 56.100 -0.026 0.000 0.975 160 R CB -0.452 29.869 30.300 0.034 0.000 0.866 160 R HN 0.382 nan 8.270 nan 0.000 0.446 161 Y N 0.402 120.568 120.300 -0.222 0.000 2.163 161 Y HA -0.210 4.341 4.550 0.001 0.000 0.288 161 Y C 1.786 177.608 175.900 -0.130 0.000 1.136 161 Y CA 1.364 59.310 58.100 -0.257 0.000 1.147 161 Y CB -0.275 38.017 38.460 -0.280 0.000 0.987 161 Y HN -0.128 nan 8.280 nan 0.000 0.509 162 F N -0.218 119.628 119.950 -0.172 0.000 2.126 162 F HA -0.200 4.327 4.527 0.001 0.000 0.299 162 F C 2.285 177.845 175.800 -0.400 0.000 1.096 162 F CA 1.054 58.874 58.000 -0.300 0.000 1.255 162 F CB -1.526 37.475 39.000 0.001 0.000 0.997 162 F HN 0.219 nan 8.300 nan 0.000 0.479 163 L N -0.231 120.948 121.223 -0.075 0.000 2.012 163 L HA -0.230 4.111 4.340 0.001 0.000 0.210 163 L C 2.371 179.063 176.870 -0.296 0.000 1.073 163 L CA 1.792 56.530 54.840 -0.170 0.000 0.748 163 L CB -1.075 40.848 42.059 -0.227 0.000 0.891 163 L HN 0.193 nan 8.230 nan 0.000 0.431 164 C N -0.892 118.180 119.300 -0.379 0.000 2.446 164 C HA -0.087 4.373 4.460 0.001 0.000 0.277 164 C C 2.875 177.616 174.990 -0.415 0.000 1.275 164 C CA 0.945 59.695 59.018 -0.447 0.000 1.727 164 C CB -0.986 26.462 27.740 -0.487 0.000 2.010 164 C HN 0.577 nan 8.230 nan 0.000 0.486 165 R N 1.187 121.343 120.500 -0.573 0.000 2.066 165 R HA -0.081 4.260 4.340 0.001 0.000 0.232 165 R C 2.245 178.279 176.300 -0.444 0.000 1.131 165 R CA 1.718 57.427 56.100 -0.651 0.000 0.955 165 R CB -0.426 29.147 30.300 -1.211 0.000 0.851 165 R HN 0.454 nan 8.270 nan 0.000 0.432 166 A N 0.476 123.079 122.820 -0.361 0.000 1.933 166 A HA -0.078 4.243 4.320 0.001 0.000 0.218 166 A C 1.961 179.479 177.584 -0.110 0.000 1.175 166 A CA 1.113 53.050 52.037 -0.167 0.000 0.628 166 A CB -0.306 18.551 19.000 -0.239 0.000 0.814 166 A HN 0.365 nan 8.150 nan 0.000 0.444 167 L N -1.077 120.050 121.223 -0.159 0.000 2.592 167 L HA 0.062 4.403 4.340 0.001 0.000 0.227 167 L C 0.102 176.883 176.870 -0.149 0.000 1.127 167 L CA 0.038 54.801 54.840 -0.128 0.000 0.884 167 L CB -0.204 41.768 42.059 -0.146 0.000 1.065 167 L HN 0.469 nan 8.230 nan 0.000 0.457 168 Q N 0.921 120.617 119.800 -0.172 0.000 2.460 168 Q HA -0.190 4.151 4.340 0.001 0.000 0.311 168 Q C -0.365 175.538 176.000 -0.163 0.000 1.396 168 Q CA 0.320 56.037 55.803 -0.143 0.000 0.838 168 Q CB -1.388 27.294 28.738 -0.094 0.000 1.140 168 Q HN 0.310 nan 8.270 nan 0.000 0.415 169 I N 1.641 122.084 120.570 -0.212 0.000 2.452 169 I HA 0.187 4.358 4.170 0.001 0.000 0.287 169 I C -1.579 174.424 176.117 -0.190 0.000 1.079 169 I CA -1.926 59.205 61.300 -0.282 0.000 1.387 169 I CB -0.099 37.578 38.000 -0.538 0.000 1.404 169 I HN 0.009 nan 8.210 nan 0.000 0.522 170 P HA 0.143 nan 4.420 nan 0.000 0.274 170 P C 1.159 177.734 177.300 -1.208 0.000 1.237 170 P CA -0.550 62.128 63.100 -0.704 0.000 0.793 170 P CB 1.042 32.260 31.700 -0.804 0.000 0.977 171 L N 2.267 122.626 121.223 -1.440 0.000 2.064 171 L HA -0.254 4.087 4.340 0.001 0.000 0.216 171 L C 1.831 178.175 176.870 -0.875 0.000 1.077 171 L CA 2.022 55.768 54.840 -1.822 0.000 0.766 171 L CB -0.770 40.622 42.059 -1.111 0.000 0.890 171 L HN 0.401 nan 8.230 nan 0.000 0.435 172 F N -1.173 118.517 119.950 -0.434 0.000 2.771 172 F HA 0.257 4.785 4.527 0.002 0.000 0.299 172 F C 1.698 177.450 175.800 -0.080 0.000 1.177 172 F CA 0.444 58.327 58.000 -0.196 0.000 1.450 172 F CB -0.975 37.944 39.000 -0.134 0.000 1.114 172 F HN 0.044 nan 8.300 nan 0.000 0.587 173 A N -1.359 121.219 122.820 -0.403 0.000 2.419 173 A HA 0.199 4.520 4.320 0.001 0.000 0.233 173 A C 1.442 179.173 177.584 0.246 0.000 1.217 173 A CA -0.322 51.692 52.037 -0.037 0.000 0.944 173 A CB -0.893 18.027 19.000 -0.132 0.000 1.025 173 A HN 0.399 nan 8.150 nan 0.000 0.524 174 W N -0.075 121.214 121.300 -0.018 0.000 2.335 174 W HA -0.164 4.497 4.660 0.002 0.000 0.311 174 W C 1.746 178.337 176.519 0.120 0.000 1.213 174 W CA 0.940 58.304 57.345 0.032 0.000 1.274 174 W CB -1.230 28.220 29.460 -0.018 0.000 1.148 174 W HN 0.334 nan 8.180 nan 0.000 0.498 175 L N 0.597 122.021 121.223 0.334 0.000 2.043 175 L HA -0.219 4.121 4.340 0.001 0.000 0.212 175 L C 2.611 179.600 176.870 0.198 0.000 1.075 175 L CA 1.993 56.968 54.840 0.226 0.000 0.752 175 L CB -1.240 40.919 42.059 0.167 0.000 0.891 175 L HN -0.093 nan 8.230 nan 0.000 0.432 176 R N -1.339 119.289 120.500 0.213 0.000 2.092 176 R HA -0.142 4.199 4.340 0.001 0.000 0.231 176 R C 2.135 178.495 176.300 0.101 0.000 1.119 176 R CA 1.551 57.731 56.100 0.133 0.000 0.970 176 R CB -0.658 29.712 30.300 0.117 0.000 0.864 176 R HN 0.308 nan 8.270 nan 0.000 0.440 177 F N 0.405 120.423 119.950 0.114 0.000 2.558 177 F HA -0.047 4.481 4.527 0.001 0.000 0.298 177 F C 2.300 178.170 175.800 0.116 0.000 1.119 177 F CA 1.172 59.237 58.000 0.109 0.000 1.451 177 F CB -0.066 38.973 39.000 0.066 0.000 1.091 177 F HN 0.162 nan 8.300 nan 0.000 0.563 178 S N -0.846 115.003 115.700 0.248 0.000 2.474 178 S HA -0.153 4.318 4.470 0.001 0.000 0.235 178 S C 1.853 176.535 174.600 0.137 0.000 0.997 178 S CA 1.036 59.337 58.200 0.168 0.000 0.949 178 S CB -0.841 62.439 63.200 0.132 0.000 0.766 178 S HN 0.341 nan 8.310 nan 0.000 0.517 179 S N -0.654 115.116 115.700 0.117 0.000 2.603 179 S HA 0.155 4.626 4.470 0.001 0.000 0.220 179 S C 0.300 174.944 174.600 0.073 0.000 0.967 179 S CA -0.680 57.563 58.200 0.072 0.000 0.920 179 S CB -0.911 62.309 63.200 0.034 0.000 0.773 179 S HN 0.581 nan 8.310 nan 0.000 0.529 180 Y N 3.421 123.730 120.300 0.015 0.000 2.632 180 Y HA 0.170 4.720 4.550 0.000 0.000 0.329 180 Y C 0.671 176.583 175.900 0.020 0.000 1.174 180 Y CA 0.253 58.365 58.100 0.021 0.000 1.469 180 Y CB 0.119 38.626 38.460 0.078 0.000 1.242 180 Y HN 0.348 nan 8.280 nan 0.000 0.540 181 N N 5.648 124.063 118.700 -0.475 0.000 2.635 181 N HA 0.155 4.896 4.740 0.001 0.000 0.252 181 N C -1.836 173.448 175.510 -0.378 0.000 1.589 181 N CA -0.372 52.512 53.050 -0.277 0.000 0.828 181 N CB -0.244 38.162 38.487 -0.134 0.000 1.403 181 N HN 0.477 nan 8.380 nan 0.000 0.518 182 C N -0.396 118.530 119.300 -0.624 0.000 2.365 182 C HA 0.475 4.936 4.460 0.001 0.000 0.351 182 C C 2.149 177.095 174.990 -0.073 0.000 1.240 182 C CA -0.392 58.422 59.018 -0.341 0.000 2.062 182 C CB 0.738 28.241 27.740 -0.395 0.000 2.387 182 C HN 0.642 nan 8.230 nan 0.000 0.537 183 G N 2.071 110.856 108.800 -0.025 0.000 2.422 183 G HA2 -0.009 3.952 3.960 0.001 0.000 0.218 183 G HA3 -0.009 3.952 3.960 0.001 0.000 0.218 183 G C 0.523 175.476 174.900 0.088 0.000 1.146 183 G CA 0.980 46.090 45.100 0.017 0.000 0.769 183 G HN 0.612 nan 8.290 nan 0.000 0.547 184 I N 0.699 121.358 120.570 0.149 0.000 2.474 184 I HA 0.364 4.534 4.170 0.001 0.000 0.294 184 I C -0.778 175.526 176.117 0.311 0.000 1.005 184 I CA -0.323 61.110 61.300 0.221 0.000 1.113 184 I CB 1.733 39.893 38.000 0.268 0.000 1.289 184 I HN -0.241 nan 8.210 nan 0.000 0.436 185 T N 5.525 120.269 114.554 0.318 0.000 3.068 185 T HA 0.131 4.482 4.350 0.001 0.000 0.364 185 T C -0.685 174.223 174.700 0.347 0.000 1.161 185 T CA -0.317 61.998 62.100 0.357 0.000 1.155 185 T CB 0.487 69.544 68.868 0.314 0.000 1.060 185 T HN 0.450 nan 8.240 nan 0.000 0.513 186 W N 6.313 127.736 121.300 0.205 0.000 2.360 186 W HA 0.501 5.162 4.660 0.001 0.000 0.344 186 W C -1.519 175.091 176.519 0.152 0.000 1.025 186 W CA -1.470 55.997 57.345 0.204 0.000 1.480 186 W CB -0.238 29.396 29.460 0.289 0.000 1.350 186 W HN 0.488 nan 8.180 nan 0.000 0.382 187 L N 5.902 127.342 121.223 0.362 0.000 2.309 187 L HA 0.450 4.791 4.340 0.001 0.000 0.282 187 L C -0.060 176.916 176.870 0.176 0.000 1.036 187 L CA -0.959 54.042 54.840 0.268 0.000 0.806 187 L CB 1.620 43.840 42.059 0.268 0.000 1.220 187 L HN -0.109 nan 8.230 nan 0.000 0.429 188 V N 4.404 124.375 119.914 0.094 0.000 2.409 188 V HA 0.398 4.518 4.120 0.001 0.000 0.291 188 V C -0.334 175.701 176.094 -0.098 0.000 1.020 188 V CA -0.553 61.683 62.300 -0.107 0.000 0.848 188 V CB 1.710 33.428 31.823 -0.174 0.000 0.990 188 V HN 0.384 nan 8.190 nan 0.000 0.430 189 L N 5.629 126.760 121.223 -0.155 0.000 2.296 189 L HA 0.606 4.947 4.340 0.001 0.000 0.286 189 L C 0.003 176.793 176.870 -0.133 0.000 1.023 189 L CA -0.064 54.707 54.840 -0.115 0.000 0.812 189 L CB 1.557 43.529 42.059 -0.145 0.000 1.223 189 L HN 0.841 nan 8.230 nan 0.000 0.421 190 D N 0.295 120.644 120.400 -0.084 0.000 2.384 190 D HA 0.197 4.837 4.640 0.001 0.000 0.250 190 D C 0.517 176.785 176.300 -0.052 0.000 1.029 190 D CA -0.619 53.340 54.000 -0.068 0.000 0.990 190 D CB 0.870 41.644 40.800 -0.044 0.000 1.175 190 D HN 0.499 nan 8.370 nan 0.000 0.532 191 D N -0.354 120.023 120.400 -0.038 0.000 2.221 191 D HA -0.218 4.422 4.640 0.001 0.000 0.204 191 D C 0.807 177.100 176.300 -0.011 0.000 0.982 191 D CA 1.120 55.106 54.000 -0.023 0.000 0.857 191 D CB -0.290 40.503 40.800 -0.012 0.000 0.934 191 D HN 0.457 nan 8.370 nan 0.000 0.475 192 E N -0.135 120.059 120.200 -0.009 0.000 2.445 192 E HA 0.192 4.543 4.350 0.001 0.000 0.189 192 E C 1.361 177.961 176.600 0.000 0.000 1.069 192 E CA 0.460 56.859 56.400 -0.002 0.000 0.871 192 E CB 0.018 29.717 29.700 -0.001 0.000 0.991 192 E HN 0.515 nan 8.360 nan 0.000 0.481 193 G N 1.776 110.574 108.800 -0.004 0.000 2.148 193 G HA2 -0.282 3.679 3.960 0.001 0.000 0.254 193 G HA3 -0.282 3.679 3.960 0.001 0.000 0.254 193 G C 0.399 175.302 174.900 0.006 0.000 0.981 193 G CA 0.709 45.812 45.100 0.005 0.000 0.670 193 G HN 0.318 nan 8.290 nan 0.000 0.528 194 S N -0.669 115.028 115.700 -0.004 0.000 2.525 194 S HA 0.672 5.143 4.470 0.001 0.000 0.278 194 S C 0.200 174.798 174.600 -0.003 0.000 1.234 194 S CA -0.244 57.955 58.200 -0.002 0.000 1.058 194 S CB 1.522 64.719 63.200 -0.006 0.000 0.983 194 S HN 0.851 nan 8.310 nan 0.000 0.495 195 V N 5.928 125.847 119.914 0.008 0.000 2.448 195 V HA 0.602 4.723 4.120 0.001 0.000 0.295 195 V C -0.071 176.032 176.094 0.016 0.000 1.025 195 V CA -0.640 61.671 62.300 0.019 0.000 0.859 195 V CB 1.424 33.274 31.823 0.045 0.000 0.988 195 V HN 0.833 nan 8.190 nan 0.000 0.431 196 V N 3.243 123.168 119.914 0.018 0.000 2.864 196 V HA 0.769 4.890 4.120 0.001 0.000 0.314 196 V C -0.791 175.337 176.094 0.056 0.000 1.073 196 V CA -1.118 61.196 62.300 0.023 0.000 0.956 196 V CB 1.980 33.804 31.823 0.002 0.000 1.023 196 V HN 0.666 nan 8.190 nan 0.000 0.435 197 L N 4.092 125.349 121.223 0.057 0.000 2.272 197 L HA 0.699 5.039 4.340 0.001 0.000 0.289 197 L C 0.146 177.036 176.870 0.033 0.000 1.032 197 L CA -0.247 54.647 54.840 0.090 0.000 0.810 197 L CB 0.979 43.097 42.059 0.100 0.000 1.205 197 L HN 1.016 nan 8.230 nan 0.000 0.422 198 R N 3.439 123.952 120.500 0.021 0.000 2.664 198 R HA 0.698 5.039 4.340 0.001 0.000 0.286 198 R C -1.237 174.943 176.300 -0.199 0.000 0.967 198 R CA -0.702 55.280 56.100 -0.197 0.000 0.933 198 R CB 1.634 31.686 30.300 -0.413 0.000 1.146 198 R HN 0.655 nan 8.270 nan 0.000 0.468 199 E N 2.328 122.320 120.200 -0.348 0.000 2.246 199 E HA 0.317 4.668 4.350 0.001 0.000 0.266 199 E C -1.618 174.764 176.600 -0.364 0.000 0.880 199 E CA -0.619 55.677 56.400 -0.174 0.000 0.762 199 E CB 1.919 31.593 29.700 -0.043 0.000 1.180 199 E HN 0.382 nan 8.360 nan 0.000 0.416 200 F N 0.648 120.580 119.950 -0.031 0.000 2.436 200 F HA 0.315 4.843 4.527 0.002 0.000 0.340 200 F C 1.497 177.300 175.800 0.005 0.000 1.113 200 F CA -0.465 57.508 58.000 -0.044 0.000 1.022 200 F CB 1.655 40.613 39.000 -0.070 0.000 1.128 200 F HN 0.698 nan 8.300 nan 0.000 0.466 201 G N 0.951 109.849 108.800 0.163 0.000 2.476 201 G HA2 -0.327 3.633 3.960 0.001 0.000 0.218 201 G HA3 -0.327 3.633 3.960 0.001 0.000 0.218 201 G C 1.719 176.691 174.900 0.120 0.000 1.164 201 G CA 1.309 46.474 45.100 0.110 0.000 0.768 201 G HN 0.671 nan 8.290 nan 0.000 0.560 202 S N 0.345 116.125 115.700 0.133 0.000 2.419 202 S HA -0.090 4.381 4.470 0.001 0.000 0.233 202 S C 2.070 176.726 174.600 0.093 0.000 1.016 202 S CA 1.679 59.931 58.200 0.087 0.000 0.974 202 S CB -0.382 62.847 63.200 0.048 0.000 0.786 202 S HN 0.846 nan 8.310 nan 0.000 0.492 203 V N -1.662 118.336 119.914 0.140 0.000 3.542 203 V HA 0.415 4.536 4.120 0.001 0.000 0.296 203 V C 0.429 176.612 176.094 0.148 0.000 1.364 203 V CA -0.490 61.896 62.300 0.143 0.000 1.118 203 V CB -0.530 31.404 31.823 0.185 0.000 0.972 203 V HN 0.288 nan 8.190 nan 0.000 0.430 204 S N 0.944 116.726 115.700 0.138 0.000 2.586 204 S HA 0.309 4.780 4.470 0.001 0.000 0.274 204 S C -0.035 174.649 174.600 0.140 0.000 1.281 204 S CA -0.264 58.010 58.200 0.124 0.000 1.035 204 S CB 0.311 63.566 63.200 0.092 0.000 0.962 204 S HN 0.710 nan 8.310 nan 0.000 0.512 205 H N 3.733 122.819 119.070 0.026 0.000 3.067 205 H HA 0.350 4.907 4.556 0.001 0.000 0.265 205 H C -1.050 174.291 175.328 0.021 0.000 1.234 205 H CA -0.200 55.862 56.048 0.022 0.000 1.452 205 H CB -0.244 29.520 29.762 0.003 0.000 1.527 205 H HN 0.352 nan 8.280 nan 0.000 0.486 206 L N 6.650 127.783 121.223 -0.149 0.000 2.342 206 L HA 0.400 4.740 4.340 0.001 0.000 0.271 206 L C -1.764 175.006 176.870 -0.167 0.000 1.008 206 L CA -2.121 52.633 54.840 -0.144 0.000 0.818 206 L CB 1.819 43.857 42.059 -0.036 0.000 1.296 206 L HN 0.632 nan 8.230 nan 0.000 0.427 207 P HA 0.066 nan 4.420 nan 0.000 0.271 207 P C -0.004 177.257 177.300 -0.064 0.000 1.216 207 P CA -0.197 62.810 63.100 -0.154 0.000 0.776 207 P CB 0.528 32.122 31.700 -0.178 0.000 0.881 208 F N -0.506 119.410 119.950 -0.055 0.000 2.698 208 F HA 0.413 4.941 4.527 0.002 0.000 0.295 208 F C 0.405 176.190 175.800 -0.026 0.000 1.124 208 F CA -0.257 57.723 58.000 -0.033 0.000 1.426 208 F CB 0.292 39.279 39.000 -0.021 0.000 1.120 208 F HN 0.347 nan 8.300 nan 0.000 0.583 209 E N 0.286 120.132 120.200 -0.590 0.000 2.335 209 E HA 0.507 4.858 4.350 0.001 0.000 0.280 209 E C -1.621 174.786 176.600 -0.322 0.000 0.918 209 E CA -0.680 55.490 56.400 -0.384 0.000 0.765 209 E CB 2.041 31.488 29.700 -0.421 0.000 1.218 209 E HN 0.085 nan 8.360 nan 0.000 0.425 210 S N 1.464 117.058 115.700 -0.177 0.000 2.548 210 S HA 0.617 5.088 4.470 0.001 0.000 0.286 210 S C -1.178 173.351 174.600 -0.119 0.000 1.098 210 S CA -0.677 57.438 58.200 -0.142 0.000 0.930 210 S CB 1.923 65.059 63.200 -0.107 0.000 1.070 210 S HN 0.328 nan 8.310 nan 0.000 0.480 211 V N 2.171 122.014 119.914 -0.118 0.000 2.588 211 V HA 0.656 4.776 4.120 0.001 0.000 0.304 211 V C -0.485 175.482 176.094 -0.212 0.000 1.042 211 V CA -0.476 61.720 62.300 -0.174 0.000 0.877 211 V CB 2.013 33.732 31.823 -0.173 0.000 0.996 211 V HN 0.957 nan 8.190 nan 0.000 0.425 212 T N 4.287 118.652 114.554 -0.316 0.000 2.848 212 T HA 0.676 5.027 4.350 0.001 0.000 0.285 212 T C -1.244 173.173 174.700 -0.470 0.000 0.995 212 T CA -0.396 61.519 62.100 -0.310 0.000 0.970 212 T CB 1.097 69.822 68.868 -0.239 0.000 0.976 212 T HN 0.437 nan 8.240 nan 0.000 0.441 213 Y N 1.589 121.676 120.300 -0.354 0.000 2.393 213 Y HA 0.710 5.261 4.550 0.000 0.000 0.341 213 Y C -0.347 175.267 175.900 -0.475 0.000 0.988 213 Y CA -1.170 56.778 58.100 -0.253 0.000 1.078 213 Y CB 1.213 39.589 38.460 -0.141 0.000 1.203 213 Y HN 0.547 nan 8.280 nan 0.000 0.453 214 F N 0.000 120.031 119.950 0.135 0.000 2.286 214 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 214 F CA 0.000 58.048 58.000 0.080 0.000 1.383 214 F CB 0.000 39.024 39.000 0.040 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574