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 1wy1_1_B DATA FIRST_RESID 24 DATA SEQUENCE DSPIIEANGT LDELTSFIGE AKHYVDEEMK GILEEIQNDI YKIMGEIGSK DATA SEQUENCE GKIEGISEER IKWLEGLISR YEEMVNXKSF VLPGGTLESA KLDVCRTIAR DATA SEQUENCE RAERKVATVL REFGIGKEAL VYLNRLSDLL FLLARVIEIE KNKL 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.328 176.300 0.047 0.000 2.045 24 D CA 0.000 54.066 54.000 0.110 0.000 0.868 24 D CB 0.000 40.822 40.800 0.037 0.000 0.688 25 S N 1.722 117.467 115.700 0.075 0.000 2.365 25 S HA -0.095 4.376 4.470 0.001 0.000 0.225 25 S C -0.768 173.851 174.600 0.033 0.000 1.039 25 S CA 1.708 59.936 58.200 0.046 0.000 1.033 25 S CB -0.530 62.702 63.200 0.052 0.000 0.887 25 S HN 0.069 nan 8.310 nan 0.000 0.447 26 P HA -0.040 nan 4.420 nan 0.000 0.216 26 P C 1.452 178.711 177.300 -0.068 0.000 1.150 26 P CA 0.875 64.003 63.100 0.047 0.000 0.837 26 P CB -0.097 31.711 31.700 0.180 0.000 0.786 27 I N -1.008 119.449 120.570 -0.189 0.000 2.202 27 I HA -0.176 3.995 4.170 0.001 0.000 0.242 27 I C 2.168 178.207 176.117 -0.130 0.000 1.091 27 I CA 1.506 62.649 61.300 -0.261 0.000 1.368 27 I CB -1.320 36.450 38.000 -0.383 0.000 1.058 27 I HN -0.057 nan 8.210 nan 0.000 0.410 28 I N 0.883 121.404 120.570 -0.082 0.000 2.179 28 I HA -0.239 3.931 4.170 0.001 0.000 0.242 28 I C 2.497 178.598 176.117 -0.026 0.000 1.088 28 I CA 1.392 62.665 61.300 -0.045 0.000 1.357 28 I CB -1.249 36.738 38.000 -0.022 0.000 1.051 28 I HN 0.334 nan 8.210 nan 0.000 0.409 29 E N 0.865 121.055 120.200 -0.016 0.000 2.077 29 E HA -0.176 4.175 4.350 0.001 0.000 0.193 29 E C 2.340 178.938 176.600 -0.004 0.000 0.989 29 E CA 1.380 57.780 56.400 -0.001 0.000 0.800 29 E CB -0.074 29.632 29.700 0.009 0.000 0.746 29 E HN 0.483 nan 8.360 nan 0.000 0.452 30 A N 1.663 124.472 122.820 -0.019 0.000 1.877 30 A HA -0.203 4.117 4.320 0.001 0.000 0.216 30 A C 1.918 179.492 177.584 -0.016 0.000 1.186 30 A CA 1.563 53.589 52.037 -0.017 0.000 0.620 30 A CB -0.471 18.506 19.000 -0.037 0.000 0.822 30 A HN 0.118 nan 8.150 nan 0.000 0.443 31 N N 0.016 118.696 118.700 -0.034 0.000 2.244 31 N HA -0.056 4.685 4.740 0.001 0.000 0.183 31 N C 1.743 177.252 175.510 -0.002 0.000 1.016 31 N CA 1.253 54.286 53.050 -0.027 0.000 0.866 31 N CB -0.563 37.895 38.487 -0.049 0.000 0.980 31 N HN 0.454 nan 8.380 nan 0.000 0.430 32 G N -0.658 108.143 108.800 0.003 0.000 2.402 32 G HA2 -0.191 3.770 3.960 0.001 0.000 0.216 32 G HA3 -0.191 3.770 3.960 0.001 0.000 0.216 32 G C 1.530 176.453 174.900 0.039 0.000 1.162 32 G CA 1.281 46.392 45.100 0.019 0.000 0.777 32 G HN 0.273 nan 8.290 nan 0.000 0.539 33 T N 1.273 115.849 114.554 0.037 0.000 2.857 33 T HA 0.036 4.386 4.350 0.001 0.000 0.266 33 T C 2.411 177.151 174.700 0.066 0.000 1.048 33 T CA 0.578 62.710 62.100 0.054 0.000 1.139 33 T CB -0.123 68.769 68.868 0.040 0.000 0.874 33 T HN 0.123 nan 8.240 nan 0.000 0.455 34 L N 0.904 122.157 121.223 0.050 0.000 2.093 34 L HA -0.087 4.254 4.340 0.001 0.000 0.208 34 L C 2.578 179.492 176.870 0.073 0.000 1.085 34 L CA 1.106 55.981 54.840 0.058 0.000 0.755 34 L CB -0.408 41.670 42.059 0.032 0.000 0.904 34 L HN 0.173 nan 8.230 nan 0.000 0.435 35 D N 0.217 120.654 120.400 0.061 0.000 2.117 35 D HA -0.194 4.447 4.640 0.001 0.000 0.197 35 D C 2.046 178.397 176.300 0.086 0.000 0.987 35 D CA 1.273 55.311 54.000 0.063 0.000 0.829 35 D CB 0.162 40.987 40.800 0.043 0.000 0.961 35 D HN 0.313 nan 8.370 nan 0.000 0.460 36 E N -0.407 119.860 120.200 0.112 0.000 2.077 36 E HA -0.171 4.179 4.350 0.001 0.000 0.193 36 E C 2.095 178.871 176.600 0.293 0.000 0.989 36 E CA 0.520 57.036 56.400 0.193 0.000 0.800 36 E CB -0.126 29.711 29.700 0.228 0.000 0.746 36 E HN 0.209 nan 8.360 nan 0.000 0.452 37 L N 0.874 122.224 121.223 0.211 0.000 1.989 37 L HA -0.189 4.152 4.340 0.001 0.000 0.211 37 L C 2.492 179.481 176.870 0.198 0.000 1.071 37 L CA 2.266 57.228 54.840 0.203 0.000 0.749 37 L CB -1.020 41.120 42.059 0.134 0.000 0.890 37 L HN 0.058 nan 8.230 nan 0.000 0.431 38 T N -1.947 112.695 114.554 0.146 0.000 2.915 38 T HA -0.113 4.237 4.350 0.001 0.000 0.269 38 T C 1.932 176.694 174.700 0.103 0.000 1.071 38 T CA 1.503 63.676 62.100 0.122 0.000 1.132 38 T CB -0.227 68.703 68.868 0.102 0.000 0.878 38 T HN 0.524 nan 8.240 nan 0.000 0.479 39 S N 0.321 116.072 115.700 0.084 0.000 2.371 39 S HA 0.057 4.528 4.470 0.001 0.000 0.224 39 S C 1.489 176.074 174.600 -0.026 0.000 1.029 39 S CA 0.857 59.056 58.200 -0.003 0.000 0.978 39 S CB -0.436 62.715 63.200 -0.082 0.000 0.833 39 S HN 0.542 nan 8.310 nan 0.000 0.466 40 F N 1.595 121.577 119.950 0.053 0.000 2.186 40 F HA 0.063 4.590 4.527 0.001 0.000 0.299 40 F C 1.989 177.823 175.800 0.056 0.000 1.090 40 F CA 0.661 58.691 58.000 0.050 0.000 1.307 40 F CB -0.411 38.610 39.000 0.035 0.000 1.019 40 F HN 0.147 nan 8.300 nan 0.000 0.489 41 I N -0.652 120.057 120.570 0.232 0.000 2.315 41 I HA -0.223 3.948 4.170 0.001 0.000 0.248 41 I C 2.671 178.849 176.117 0.102 0.000 1.117 41 I CA 1.399 62.790 61.300 0.151 0.000 1.404 41 I CB -1.035 37.044 38.000 0.132 0.000 1.071 41 I HN 0.179 nan 8.210 nan 0.000 0.419 42 G N -0.040 108.812 108.800 0.088 0.000 2.448 42 G HA2 -0.255 3.706 3.960 0.001 0.000 0.219 42 G HA3 -0.255 3.706 3.960 0.001 0.000 0.219 42 G C 1.549 176.519 174.900 0.116 0.000 1.127 42 G CA 0.601 45.737 45.100 0.059 0.000 0.766 42 G HN 0.447 nan 8.290 nan 0.000 0.552 43 E N 0.257 120.554 120.200 0.162 0.000 2.060 43 E HA 0.105 4.455 4.350 0.001 0.000 0.189 43 E C 2.761 179.583 176.600 0.369 0.000 0.974 43 E CA 0.661 57.228 56.400 0.279 0.000 0.808 43 E CB -0.152 29.644 29.700 0.161 0.000 0.768 43 E HN 0.289 nan 8.360 nan 0.000 0.453 44 A N 2.303 125.273 122.820 0.250 0.000 1.972 44 A HA -0.211 4.110 4.320 0.001 0.000 0.219 44 A C 2.040 179.759 177.584 0.225 0.000 1.169 44 A CA 1.726 53.911 52.037 0.246 0.000 0.635 44 A CB -0.599 18.481 19.000 0.133 0.000 0.810 44 A HN 0.366 nan 8.150 nan 0.000 0.446 45 K N -1.034 119.394 120.400 0.047 0.000 2.360 45 K HA -0.172 4.148 4.320 0.001 0.000 0.201 45 K C 1.034 177.532 176.600 -0.169 0.000 1.046 45 K CA 1.495 57.729 56.287 -0.090 0.000 0.945 45 K CB -0.481 31.905 32.500 -0.190 0.000 0.750 45 K HN 0.599 nan 8.250 nan 0.000 0.464 46 H N -0.813 118.303 119.070 0.075 0.000 2.547 46 H HA 0.017 4.573 4.556 0.001 0.000 0.266 46 H C 0.407 175.576 175.328 -0.265 0.000 0.988 46 H CA 0.652 56.636 56.048 -0.107 0.000 1.147 46 H CB 0.106 29.751 29.762 -0.195 0.000 1.365 46 H HN 0.364 nan 8.280 nan 0.000 0.589 47 Y N 0.040 120.388 120.300 0.080 0.000 2.444 47 Y HA 0.085 4.635 4.550 0.001 0.000 0.249 47 Y C 1.259 177.173 175.900 0.024 0.000 1.134 47 Y CA -0.378 57.755 58.100 0.054 0.000 1.261 47 Y CB 0.921 39.411 38.460 0.050 0.000 1.143 47 Y HN -0.066 nan 8.280 nan 0.000 0.523 48 V N -2.036 117.953 119.914 0.126 0.000 3.302 48 V HA 0.484 4.605 4.120 0.001 0.000 0.316 48 V C -0.137 175.980 176.094 0.039 0.000 1.111 48 V CA -1.257 61.084 62.300 0.069 0.000 1.029 48 V CB 1.062 32.913 31.823 0.047 0.000 1.170 48 V HN 0.127 nan 8.190 nan 0.000 0.452 49 D N -0.261 120.158 120.400 0.032 0.000 2.398 49 D HA 0.141 4.782 4.640 0.001 0.000 0.247 49 D C 0.893 177.210 176.300 0.028 0.000 1.227 49 D CA -0.302 53.715 54.000 0.028 0.000 0.980 49 D CB 0.363 41.180 40.800 0.029 0.000 1.106 49 D HN 0.517 nan 8.370 nan 0.000 0.493 50 E N -0.103 120.113 120.200 0.027 0.000 2.097 50 E HA -0.255 4.096 4.350 0.001 0.000 0.196 50 E C 1.622 178.247 176.600 0.042 0.000 1.000 50 E CA 1.317 57.734 56.400 0.029 0.000 0.804 50 E CB -0.221 29.494 29.700 0.026 0.000 0.740 50 E HN 0.813 nan 8.360 nan 0.000 0.454 51 E N 0.109 120.340 120.200 0.052 0.000 2.077 51 E HA -0.144 4.206 4.350 0.001 0.000 0.193 51 E C 2.124 178.777 176.600 0.088 0.000 0.989 51 E CA 0.975 57.419 56.400 0.073 0.000 0.800 51 E CB -0.008 29.740 29.700 0.080 0.000 0.746 51 E HN 0.186 nan 8.360 nan 0.000 0.452 52 M N 0.315 119.957 119.600 0.070 0.000 2.254 52 M HA -0.101 4.380 4.480 0.001 0.000 0.265 52 M C 2.437 178.772 176.300 0.058 0.000 1.066 52 M CA 1.104 56.441 55.300 0.060 0.000 1.123 52 M CB -0.119 32.493 32.600 0.019 0.000 1.388 52 M HN 0.008 nan 8.290 nan 0.000 0.425 53 K N 0.535 120.959 120.400 0.041 0.000 2.097 53 K HA -0.124 4.196 4.320 0.001 0.000 0.206 53 K C 1.942 178.567 176.600 0.041 0.000 1.049 53 K CA 1.578 57.876 56.287 0.018 0.000 0.933 53 K CB -0.264 32.231 32.500 -0.007 0.000 0.717 53 K HN 0.359 nan 8.250 nan 0.000 0.442 54 G N 1.316 110.155 108.800 0.065 0.000 2.418 54 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 54 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 54 G C 1.497 176.486 174.900 0.149 0.000 1.158 54 G CA 0.852 46.003 45.100 0.086 0.000 0.771 54 G HN 0.255 nan 8.290 nan 0.000 0.545 55 I N 0.421 121.110 120.570 0.199 0.000 2.179 55 I HA -0.157 4.014 4.170 0.001 0.000 0.242 55 I C 2.716 179.016 176.117 0.305 0.000 1.088 55 I CA 0.800 62.299 61.300 0.331 0.000 1.357 55 I CB -0.226 37.914 38.000 0.234 0.000 1.051 55 I HN 0.129 nan 8.210 nan 0.000 0.409 56 L N 0.200 121.526 121.223 0.172 0.000 2.083 56 L HA -0.205 4.136 4.340 0.001 0.000 0.209 56 L C 2.462 179.402 176.870 0.116 0.000 1.083 56 L CA 1.424 56.346 54.840 0.138 0.000 0.752 56 L CB -0.612 41.491 42.059 0.073 0.000 0.899 56 L HN 0.288 nan 8.230 nan 0.000 0.433 57 E N -0.091 120.156 120.200 0.078 0.000 2.150 57 E HA -0.198 4.152 4.350 0.001 0.000 0.193 57 E C 2.004 178.622 176.600 0.030 0.000 0.985 57 E CA 0.788 57.210 56.400 0.036 0.000 0.814 57 E CB 0.027 29.732 29.700 0.007 0.000 0.752 57 E HN 0.535 nan 8.360 nan 0.000 0.466 58 E N 0.593 120.822 120.200 0.049 0.000 2.106 58 E HA -0.134 4.216 4.350 0.001 0.000 0.192 58 E C 2.108 178.695 176.600 -0.021 0.000 0.984 58 E CA 0.590 56.943 56.400 -0.078 0.000 0.806 58 E CB 0.003 29.553 29.700 -0.251 0.000 0.750 58 E HN 0.274 nan 8.360 nan 0.000 0.458 59 I N 1.230 121.910 120.570 0.184 0.000 2.286 59 I HA -0.293 3.878 4.170 0.001 0.000 0.248 59 I C 2.450 178.667 176.117 0.168 0.000 1.115 59 I CA 1.115 62.590 61.300 0.292 0.000 1.392 59 I CB -0.190 38.018 38.000 0.347 0.000 1.065 59 I HN 0.116 nan 8.210 nan 0.000 0.418 60 Q N 0.320 120.185 119.800 0.109 0.000 2.124 60 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 60 Q C 2.022 178.058 176.000 0.060 0.000 0.977 60 Q CA 1.214 57.065 55.803 0.080 0.000 0.850 60 Q CB -0.207 28.560 28.738 0.048 0.000 0.901 60 Q HN 0.532 nan 8.270 nan 0.000 0.429 61 N N 0.752 119.460 118.700 0.014 0.000 2.120 61 N HA -0.145 4.595 4.740 0.001 0.000 0.188 61 N C 1.238 176.757 175.510 0.015 0.000 1.024 61 N CA 1.213 54.262 53.050 -0.001 0.000 0.852 61 N CB -0.047 38.398 38.487 -0.070 0.000 1.003 61 N HN 0.248 nan 8.380 nan 0.000 0.424 62 D N 1.050 121.416 120.400 -0.057 0.000 2.117 62 D HA -0.059 4.581 4.640 0.001 0.000 0.197 62 D C 2.094 178.289 176.300 -0.176 0.000 0.987 62 D CA 0.531 54.413 54.000 -0.196 0.000 0.829 62 D CB -0.194 40.387 40.800 -0.366 0.000 0.961 62 D HN 0.322 nan 8.370 nan 0.000 0.460 63 I N 0.188 120.733 120.570 -0.042 0.000 2.286 63 I HA -0.284 3.887 4.170 0.001 0.000 0.248 63 I C 2.359 178.489 176.117 0.022 0.000 1.115 63 I CA 0.755 62.055 61.300 0.001 0.000 1.392 63 I CB -0.255 37.794 38.000 0.082 0.000 1.065 63 I HN -0.017 nan 8.210 nan 0.000 0.418 64 Y N 2.189 122.454 120.300 -0.058 0.000 2.165 64 Y HA -0.271 4.279 4.550 0.001 0.000 0.286 64 Y C 2.412 178.272 175.900 -0.067 0.000 1.155 64 Y CA 1.673 59.742 58.100 -0.051 0.000 1.164 64 Y CB -0.197 38.235 38.460 -0.047 0.000 0.978 64 Y HN -0.010 nan 8.280 nan 0.000 0.513 65 K N -0.068 120.282 120.400 -0.084 0.000 2.097 65 K HA -0.123 4.198 4.320 0.001 0.000 0.205 65 K C 2.086 178.569 176.600 -0.194 0.000 1.050 65 K CA 1.750 57.933 56.287 -0.174 0.000 0.938 65 K CB -0.230 32.209 32.500 -0.101 0.000 0.718 65 K HN 0.374 nan 8.250 nan 0.000 0.442 66 I N 0.931 121.401 120.570 -0.167 0.000 2.179 66 I HA -0.288 3.882 4.170 0.001 0.000 0.242 66 I C 2.401 178.436 176.117 -0.135 0.000 1.088 66 I CA 1.317 62.534 61.300 -0.138 0.000 1.357 66 I CB -0.178 37.753 38.000 -0.115 0.000 1.051 66 I HN 0.191 nan 8.210 nan 0.000 0.409 67 M N 0.205 119.716 119.600 -0.148 0.000 2.213 67 M HA -0.128 4.353 4.480 0.001 0.000 0.263 67 M C 2.327 178.507 176.300 -0.200 0.000 1.062 67 M CA 1.888 57.099 55.300 -0.149 0.000 1.105 67 M CB -0.774 31.752 32.600 -0.123 0.000 1.385 67 M HN 0.368 nan 8.290 nan 0.000 0.417 68 G N 0.029 108.653 108.800 -0.294 0.000 2.421 68 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 68 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 68 G C 1.323 176.116 174.900 -0.178 0.000 1.171 68 G CA 1.027 45.957 45.100 -0.284 0.000 0.775 68 G HN 0.557 nan 8.290 nan 0.000 0.543 69 E N 0.101 120.209 120.200 -0.153 0.000 2.051 69 E HA -0.101 4.250 4.350 0.001 0.000 0.192 69 E C 2.495 179.031 176.600 -0.107 0.000 0.991 69 E CA 0.831 57.166 56.400 -0.109 0.000 0.799 69 E CB -0.213 29.433 29.700 -0.089 0.000 0.748 69 E HN 0.496 nan 8.360 nan 0.000 0.449 70 I N 0.704 121.203 120.570 -0.118 0.000 2.202 70 I HA -0.158 4.013 4.170 0.001 0.000 0.242 70 I C 2.562 178.586 176.117 -0.155 0.000 1.091 70 I CA 1.175 62.393 61.300 -0.137 0.000 1.368 70 I CB -0.540 37.386 38.000 -0.123 0.000 1.058 70 I HN 0.269 nan 8.210 nan 0.000 0.410 71 G N 0.076 108.795 108.800 -0.135 0.000 2.470 71 G HA2 -0.217 3.744 3.960 0.001 0.000 0.220 71 G HA3 -0.217 3.744 3.960 0.001 0.000 0.220 71 G C 1.558 176.394 174.900 -0.106 0.000 1.121 71 G CA 1.026 46.053 45.100 -0.120 0.000 0.766 71 G HN 0.521 nan 8.290 nan 0.000 0.553 72 S N -0.814 114.825 115.700 -0.102 0.000 2.557 72 S HA 0.231 4.702 4.470 0.001 0.000 0.223 72 S C 0.891 175.452 174.600 -0.066 0.000 0.969 72 S CA 0.233 58.388 58.200 -0.076 0.000 0.927 72 S CB 0.020 63.178 63.200 -0.070 0.000 0.806 72 S HN 0.378 nan 8.310 nan 0.000 0.489 73 K N 0.746 121.089 120.400 -0.095 0.000 3.035 73 K HA -0.201 4.120 4.320 0.001 0.000 0.262 73 K C 0.964 177.550 176.600 -0.024 0.000 1.024 73 K CA 0.383 56.622 56.287 -0.079 0.000 0.748 73 K CB -2.130 30.347 32.500 -0.038 0.000 1.247 73 K HN 0.988 nan 8.250 nan 0.000 0.482 74 G N -0.536 108.242 108.800 -0.038 0.000 2.234 74 G HA2 -0.351 3.610 3.960 0.001 0.000 0.235 74 G HA3 -0.351 3.610 3.960 0.001 0.000 0.235 74 G C 0.860 175.747 174.900 -0.021 0.000 0.997 74 G CA 0.528 45.617 45.100 -0.019 0.000 0.623 74 G HN 0.262 nan 8.290 nan 0.000 0.514 75 K N 0.301 120.687 120.400 -0.024 0.000 2.063 75 K HA 0.176 4.496 4.320 0.001 0.000 0.208 75 K C 1.318 177.900 176.600 -0.030 0.000 1.048 75 K CA 1.106 57.380 56.287 -0.021 0.000 0.928 75 K CB -0.096 32.391 32.500 -0.021 0.000 0.713 75 K HN 0.599 nan 8.250 nan 0.000 0.442 76 I N 1.350 121.892 120.570 -0.046 0.000 2.365 76 I HA 0.060 4.230 4.170 0.001 0.000 0.291 76 I C 0.303 176.385 176.117 -0.058 0.000 1.004 76 I CA -0.718 60.548 61.300 -0.056 0.000 1.311 76 I CB 1.391 39.341 38.000 -0.083 0.000 1.401 76 I HN 0.164 nan 8.210 nan 0.000 0.491 77 E N 3.863 124.035 120.200 -0.047 0.000 2.413 77 E HA 0.179 4.530 4.350 0.001 0.000 0.263 77 E C 0.307 176.870 176.600 -0.061 0.000 1.015 77 E CA -0.017 56.357 56.400 -0.043 0.000 0.916 77 E CB 0.889 30.570 29.700 -0.031 0.000 0.947 77 E HN 0.769 nan 8.360 nan 0.000 0.440 78 G N 3.507 112.273 108.800 -0.057 0.000 2.630 78 G HA2 0.356 4.317 3.960 0.001 0.000 0.223 78 G HA3 0.356 4.317 3.960 0.001 0.000 0.223 78 G C 0.086 174.944 174.900 -0.071 0.000 1.434 78 G CA -0.549 44.507 45.100 -0.073 0.000 1.057 78 G HN 0.728 nan 8.290 nan 0.000 0.570 79 I N -0.686 119.833 120.570 -0.085 0.000 2.720 79 I HA 0.498 4.669 4.170 0.001 0.000 0.287 79 I C 0.543 176.638 176.117 -0.036 0.000 1.090 79 I CA -0.705 60.543 61.300 -0.087 0.000 1.384 79 I CB 1.365 39.269 38.000 -0.159 0.000 1.420 79 I HN 0.411 nan 8.210 nan 0.000 0.575 80 S N 2.183 117.871 115.700 -0.020 0.000 2.652 80 S HA 0.202 4.673 4.470 0.001 0.000 0.270 80 S C 0.757 175.383 174.600 0.043 0.000 1.243 80 S CA -0.376 57.830 58.200 0.009 0.000 0.999 80 S CB 1.730 64.934 63.200 0.007 0.000 0.973 80 S HN 0.813 nan 8.310 nan 0.000 0.544 81 E N 0.711 120.942 120.200 0.051 0.000 2.209 81 E HA -0.167 4.184 4.350 0.001 0.000 0.196 81 E C 1.533 178.194 176.600 0.102 0.000 0.993 81 E CA 1.462 57.907 56.400 0.075 0.000 0.819 81 E CB -0.248 29.486 29.700 0.057 0.000 0.745 81 E HN 0.667 nan 8.360 nan 0.000 0.477 82 E N 0.243 120.495 120.200 0.087 0.000 2.160 82 E HA -0.177 4.173 4.350 0.001 0.000 0.195 82 E C 1.951 178.657 176.600 0.177 0.000 0.991 82 E CA 0.739 57.204 56.400 0.108 0.000 0.810 82 E CB -0.154 29.587 29.700 0.069 0.000 0.742 82 E HN 0.230 nan 8.360 nan 0.000 0.466 83 R N 0.448 121.054 120.500 0.177 0.000 2.092 83 R HA 0.022 4.363 4.340 0.001 0.000 0.231 83 R C 2.525 179.118 176.300 0.488 0.000 1.119 83 R CA 0.552 56.832 56.100 0.300 0.000 0.970 83 R CB -0.825 29.579 30.300 0.173 0.000 0.864 83 R HN 0.297 nan 8.270 nan 0.000 0.440 84 I N 1.050 121.839 120.570 0.365 0.000 2.179 84 I HA -0.268 3.902 4.170 0.001 0.000 0.242 84 I C 2.139 178.371 176.117 0.192 0.000 1.088 84 I CA 1.381 62.849 61.300 0.280 0.000 1.357 84 I CB -0.255 37.860 38.000 0.192 0.000 1.051 84 I HN 0.127 nan 8.210 nan 0.000 0.409 85 K N -0.239 120.271 120.400 0.183 0.000 2.152 85 K HA -0.257 4.064 4.320 0.001 0.000 0.206 85 K C 1.905 178.608 176.600 0.172 0.000 1.048 85 K CA 1.804 58.174 56.287 0.138 0.000 0.933 85 K CB -0.327 32.247 32.500 0.124 0.000 0.721 85 K HN 0.388 nan 8.250 nan 0.000 0.447 86 W N 1.820 123.157 121.300 0.062 0.000 2.355 86 W HA -0.150 4.510 4.660 0.001 0.000 0.309 86 W C 1.470 178.015 176.519 0.043 0.000 1.206 86 W CA 1.194 58.575 57.345 0.060 0.000 1.284 86 W CB -0.314 29.202 29.460 0.093 0.000 1.145 86 W HN -0.094 nan 8.180 nan 0.000 0.502 87 L N 0.461 121.694 121.223 0.017 0.000 2.017 87 L HA -0.221 4.119 4.340 0.001 0.000 0.208 87 L C 2.443 179.182 176.870 -0.218 0.000 1.073 87 L CA 1.973 56.653 54.840 -0.267 0.000 0.745 87 L CB -0.953 40.987 42.059 -0.199 0.000 0.894 87 L HN 0.051 nan 8.230 nan 0.000 0.432 88 E N -0.131 120.010 120.200 -0.099 0.000 2.160 88 E HA -0.180 4.171 4.350 0.001 0.000 0.195 88 E C 2.166 178.709 176.600 -0.096 0.000 0.991 88 E CA 0.995 57.351 56.400 -0.075 0.000 0.810 88 E CB -0.288 29.397 29.700 -0.025 0.000 0.742 88 E HN 0.582 nan 8.360 nan 0.000 0.466 89 G N 1.213 109.940 108.800 -0.120 0.000 2.402 89 G HA2 -0.211 3.749 3.960 0.001 0.000 0.216 89 G HA3 -0.211 3.749 3.960 0.001 0.000 0.216 89 G C 1.569 176.351 174.900 -0.198 0.000 1.162 89 G CA 0.341 45.362 45.100 -0.132 0.000 0.777 89 G HN 0.087 nan 8.290 nan 0.000 0.539 90 L N 0.025 121.071 121.223 -0.296 0.000 2.156 90 L HA 0.084 4.424 4.340 0.001 0.000 0.208 90 L C 2.797 179.615 176.870 -0.087 0.000 1.095 90 L CA 0.399 55.079 54.840 -0.266 0.000 0.770 90 L CB -0.259 41.584 42.059 -0.361 0.000 0.914 90 L HN 0.191 nan 8.230 nan 0.000 0.439 91 I N -0.860 119.662 120.570 -0.080 0.000 2.202 91 I HA -0.267 3.903 4.170 0.001 0.000 0.242 91 I C 2.602 178.713 176.117 -0.010 0.000 1.091 91 I CA 1.112 62.410 61.300 -0.003 0.000 1.368 91 I CB -0.180 37.798 38.000 -0.037 0.000 1.058 91 I HN 0.163 nan 8.210 nan 0.000 0.410 92 S N 0.292 115.958 115.700 -0.057 0.000 2.368 92 S HA -0.215 4.255 4.470 0.001 0.000 0.225 92 S C 2.030 176.581 174.600 -0.083 0.000 1.030 92 S CA 1.253 59.420 58.200 -0.055 0.000 0.999 92 S CB -0.356 62.808 63.200 -0.060 0.000 0.844 92 S HN 0.360 nan 8.310 nan 0.000 0.459 93 R N 0.214 120.618 120.500 -0.160 0.000 2.088 93 R HA -0.150 4.190 4.340 0.001 0.000 0.232 93 R C 1.957 178.106 176.300 -0.252 0.000 1.136 93 R CA 1.903 57.841 56.100 -0.270 0.000 0.926 93 R CB -0.604 29.411 30.300 -0.476 0.000 0.837 93 R HN 0.469 nan 8.270 nan 0.000 0.429 94 Y N 0.891 121.152 120.300 -0.065 0.000 2.403 94 Y HA -0.121 4.429 4.550 0.001 0.000 0.291 94 Y C 2.401 178.279 175.900 -0.037 0.000 1.143 94 Y CA 0.717 58.785 58.100 -0.054 0.000 1.257 94 Y CB 0.048 38.469 38.460 -0.066 0.000 0.984 94 Y HN 0.214 nan 8.280 nan 0.000 0.550 95 E N 0.549 120.801 120.200 0.087 0.000 2.333 95 E HA -0.187 4.163 4.350 0.001 0.000 0.198 95 E C 1.408 178.027 176.600 0.033 0.000 1.007 95 E CA 0.937 57.371 56.400 0.057 0.000 0.845 95 E CB -0.067 29.650 29.700 0.029 0.000 0.766 95 E HN 0.683 nan 8.360 nan 0.000 0.507 96 E N -0.576 119.631 120.200 0.011 0.000 2.371 96 E HA 0.037 4.387 4.350 0.001 0.000 0.194 96 E C 1.694 178.302 176.600 0.014 0.000 1.012 96 E CA 0.305 56.705 56.400 0.000 0.000 0.860 96 E CB 0.153 29.837 29.700 -0.027 0.000 0.811 96 E HN 0.226 nan 8.360 nan 0.000 0.502 97 M N 0.132 119.755 119.600 0.037 0.000 2.492 97 M HA 0.088 4.568 4.480 0.001 0.000 0.255 97 M C 0.064 176.388 176.300 0.040 0.000 1.139 97 M CA 0.267 55.595 55.300 0.047 0.000 1.096 97 M CB 1.216 33.869 32.600 0.089 0.000 1.360 97 M HN -0.205 nan 8.290 nan 0.000 0.480 98 V N 2.316 122.256 119.914 0.044 0.000 2.357 98 V HA 0.334 4.455 4.120 0.001 0.000 0.284 98 V C -0.367 175.749 176.094 0.038 0.000 1.018 98 V CA -0.935 61.381 62.300 0.028 0.000 0.841 98 V CB 0.914 32.747 31.823 0.017 0.000 0.991 98 V HN 0.275 nan 8.190 nan 0.000 0.437 102 S N 0.581 116.250 115.700 -0.053 0.000 2.651 102 S HA 0.544 5.015 4.470 0.001 0.000 0.291 102 S C -0.196 174.236 174.600 -0.280 0.000 1.141 102 S CA -0.526 57.428 58.200 -0.410 0.000 1.027 102 S CB 0.360 63.026 63.200 -0.890 0.000 1.043 102 S HN 0.310 nan 8.310 nan 0.000 0.530 103 F N -0.616 119.364 119.950 0.050 0.000 3.040 103 F HA -0.143 4.385 4.527 0.001 0.000 0.298 103 F C -0.115 175.710 175.800 0.041 0.000 0.948 103 F CA -0.227 57.795 58.000 0.036 0.000 1.022 103 F CB -1.698 37.316 39.000 0.023 0.000 1.023 103 F HN 0.278 nan 8.300 nan 0.000 0.742 104 V N 2.736 122.731 119.914 0.136 0.000 2.531 104 V HA 0.666 4.786 4.120 0.001 0.000 0.301 104 V C -0.191 175.951 176.094 0.080 0.000 1.034 104 V CA -0.870 61.491 62.300 0.101 0.000 0.865 104 V CB 1.954 33.822 31.823 0.075 0.000 0.995 104 V HN 0.283 nan 8.190 nan 0.000 0.424 105 L N 7.930 129.187 121.223 0.057 0.000 2.326 105 L HA 0.478 4.819 4.340 0.001 0.000 0.278 105 L C -1.944 174.938 176.870 0.021 0.000 1.092 105 L CA -1.638 53.226 54.840 0.040 0.000 0.810 105 L CB 1.198 43.276 42.059 0.032 0.000 1.153 105 L HN 0.516 nan 8.230 nan 0.000 0.439 106 P HA 0.023 nan 4.420 nan 0.000 0.266 106 P C 0.444 177.734 177.300 -0.018 0.000 1.193 106 P CA 0.336 63.436 63.100 0.000 0.000 0.770 106 P CB 0.450 32.152 31.700 0.003 0.000 0.836 107 G N 1.875 110.654 108.800 -0.036 0.000 2.298 107 G HA2 -0.199 3.762 3.960 0.001 0.000 0.287 107 G HA3 -0.199 3.762 3.960 0.001 0.000 0.287 107 G C 1.117 175.997 174.900 -0.033 0.000 1.075 107 G CA 0.104 45.179 45.100 -0.040 0.000 0.960 107 G HN 0.822 nan 8.290 nan 0.000 0.502 108 G N -0.610 108.168 108.800 -0.038 0.000 2.450 108 G HA2 0.285 4.245 3.960 0.001 0.000 0.220 108 G HA3 0.285 4.245 3.960 0.001 0.000 0.220 108 G C 1.037 175.922 174.900 -0.025 0.000 1.130 108 G CA 2.032 47.115 45.100 -0.028 0.000 0.760 108 G HN 1.829 nan 8.290 nan 0.000 0.557 109 T N -3.531 111.004 114.554 -0.032 0.000 2.901 109 T HA 0.479 4.829 4.350 0.001 0.000 0.293 109 T C 0.934 175.616 174.700 -0.030 0.000 1.084 109 T CA -0.424 61.663 62.100 -0.022 0.000 1.008 109 T CB 1.853 70.712 68.868 -0.016 0.000 1.170 109 T HN 0.021 nan 8.240 nan 0.000 0.509 110 L N 1.015 122.226 121.223 -0.020 0.000 2.042 110 L HA 0.035 4.376 4.340 0.001 0.000 0.210 110 L C 2.285 179.106 176.870 -0.082 0.000 1.076 110 L CA 2.091 56.902 54.840 -0.047 0.000 0.749 110 L CB -1.217 40.833 42.059 -0.015 0.000 0.893 110 L HN 0.831 nan 8.230 nan 0.000 0.432 111 E N 0.023 120.209 120.200 -0.023 0.000 2.058 111 E HA -0.194 4.156 4.350 0.001 0.000 0.194 111 E C 2.395 178.967 176.600 -0.047 0.000 0.997 111 E CA 1.763 58.159 56.400 -0.006 0.000 0.801 111 E CB -0.647 29.085 29.700 0.052 0.000 0.746 111 E HN 0.746 nan 8.360 nan 0.000 0.450 112 S N 0.444 116.111 115.700 -0.055 0.000 2.402 112 S HA -0.045 4.426 4.470 0.001 0.000 0.229 112 S C 2.201 176.752 174.600 -0.081 0.000 1.021 112 S CA 0.851 59.003 58.200 -0.080 0.000 0.974 112 S CB -0.345 62.799 63.200 -0.093 0.000 0.800 112 S HN 0.283 nan 8.310 nan 0.000 0.484 113 A N 2.810 125.583 122.820 -0.078 0.000 1.902 113 A HA -0.085 4.236 4.320 0.001 0.000 0.217 113 A C 2.248 179.780 177.584 -0.087 0.000 1.181 113 A CA 1.449 53.440 52.037 -0.077 0.000 0.623 113 A CB -0.489 18.466 19.000 -0.075 0.000 0.818 113 A HN 0.419 nan 8.150 nan 0.000 0.443 114 K N 0.032 120.363 120.400 -0.115 0.000 2.063 114 K HA -0.070 4.250 4.320 0.001 0.000 0.208 114 K C 1.878 178.448 176.600 -0.050 0.000 1.048 114 K CA 1.216 57.440 56.287 -0.106 0.000 0.928 114 K CB -0.785 31.608 32.500 -0.178 0.000 0.713 114 K HN 0.567 nan 8.250 nan 0.000 0.442 115 L N 1.077 122.270 121.223 -0.051 0.000 2.093 115 L HA -0.163 4.178 4.340 0.001 0.000 0.208 115 L C 2.047 178.891 176.870 -0.044 0.000 1.085 115 L CA 1.032 55.847 54.840 -0.041 0.000 0.755 115 L CB -0.418 41.602 42.059 -0.065 0.000 0.904 115 L HN 0.136 nan 8.230 nan 0.000 0.435 116 D N -0.189 120.179 120.400 -0.054 0.000 2.144 116 D HA -0.144 4.497 4.640 0.001 0.000 0.199 116 D C 2.307 178.573 176.300 -0.057 0.000 0.984 116 D CA 1.085 55.064 54.000 -0.035 0.000 0.834 116 D CB 0.102 40.882 40.800 -0.032 0.000 0.955 116 D HN 0.096 nan 8.370 nan 0.000 0.465 117 V N 0.689 120.551 119.914 -0.086 0.000 2.295 117 V HA -0.271 3.850 4.120 0.001 0.000 0.246 117 V C 2.730 178.710 176.094 -0.191 0.000 1.049 117 V CA 1.275 63.479 62.300 -0.159 0.000 1.024 117 V CB -0.452 31.265 31.823 -0.177 0.000 0.648 117 V HN 0.298 nan 8.190 nan 0.000 0.447 118 C N -0.469 118.769 119.300 -0.104 0.000 2.425 118 C HA -0.159 4.301 4.460 0.001 0.000 0.277 118 C C 2.905 177.870 174.990 -0.042 0.000 1.280 118 C CA 1.383 60.370 59.018 -0.052 0.000 1.744 118 C CB -1.221 26.538 27.740 0.030 0.000 1.989 118 C HN 0.570 nan 8.230 nan 0.000 0.491 119 R N 1.206 121.688 120.500 -0.030 0.000 2.083 119 R HA -0.190 4.151 4.340 0.001 0.000 0.237 119 R C 2.236 178.518 176.300 -0.030 0.000 1.137 119 R CA 2.495 58.590 56.100 -0.008 0.000 0.951 119 R CB -0.643 29.674 30.300 0.029 0.000 0.851 119 R HN 0.708 nan 8.270 nan 0.000 0.434 120 T N -0.771 113.747 114.554 -0.060 0.000 2.867 120 T HA -0.060 4.291 4.350 0.001 0.000 0.268 120 T C 1.970 176.621 174.700 -0.080 0.000 1.057 120 T CA 0.997 63.055 62.100 -0.071 0.000 1.136 120 T CB -0.164 68.650 68.868 -0.091 0.000 0.874 120 T HN 0.115 nan 8.240 nan 0.000 0.466 121 I N 2.436 122.938 120.570 -0.114 0.000 2.315 121 I HA 0.070 4.241 4.170 0.001 0.000 0.248 121 I C 3.105 179.211 176.117 -0.019 0.000 1.117 121 I CA 0.880 62.125 61.300 -0.092 0.000 1.404 121 I CB -1.863 36.056 38.000 -0.136 0.000 1.071 121 I HN 0.382 nan 8.210 nan 0.000 0.419 122 A N 1.037 123.854 122.820 -0.004 0.000 1.933 122 A HA -0.189 4.132 4.320 0.001 0.000 0.218 122 A C 2.482 180.075 177.584 0.016 0.000 1.175 122 A CA 1.271 53.324 52.037 0.027 0.000 0.628 122 A CB -0.545 18.474 19.000 0.032 0.000 0.814 122 A HN 0.320 nan 8.150 nan 0.000 0.444 123 R N -1.112 119.384 120.500 -0.006 0.000 2.115 123 R HA -0.060 4.280 4.340 0.001 0.000 0.230 123 R C 2.478 178.775 176.300 -0.006 0.000 1.111 123 R CA 1.298 57.391 56.100 -0.012 0.000 0.976 123 R CB -0.254 30.030 30.300 -0.028 0.000 0.870 123 R HN 0.515 nan 8.270 nan 0.000 0.445 124 R N 0.556 121.051 120.500 -0.008 0.000 2.090 124 R HA -0.055 4.286 4.340 0.001 0.000 0.228 124 R C 2.102 178.410 176.300 0.013 0.000 1.110 124 R CA 1.299 57.398 56.100 -0.002 0.000 0.973 124 R CB -0.130 30.166 30.300 -0.007 0.000 0.869 124 R HN 0.199 nan 8.270 nan 0.000 0.440 125 A N 1.056 123.890 122.820 0.023 0.000 1.902 125 A HA -0.215 4.105 4.320 0.001 0.000 0.217 125 A C 1.995 179.601 177.584 0.037 0.000 1.181 125 A CA 1.575 53.633 52.037 0.036 0.000 0.623 125 A CB -0.575 18.458 19.000 0.055 0.000 0.818 125 A HN 0.545 nan 8.150 nan 0.000 0.443 126 E N -0.159 120.063 120.200 0.036 0.000 2.070 126 E HA -0.261 4.089 4.350 0.001 0.000 0.197 126 E C 2.283 178.899 176.600 0.027 0.000 1.004 126 E CA 1.458 57.879 56.400 0.035 0.000 0.805 126 E CB -0.145 29.570 29.700 0.023 0.000 0.744 126 E HN 0.610 nan 8.360 nan 0.000 0.451 127 R N -0.002 120.509 120.500 0.018 0.000 2.081 127 R HA -0.098 4.243 4.340 0.001 0.000 0.235 127 R C 2.452 178.765 176.300 0.022 0.000 1.131 127 R CA 1.197 57.306 56.100 0.016 0.000 0.960 127 R CB -0.098 30.208 30.300 0.009 0.000 0.856 127 R HN 0.032 nan 8.270 nan 0.000 0.436 128 K N 0.384 120.797 120.400 0.022 0.000 2.097 128 K HA -0.066 4.255 4.320 0.001 0.000 0.206 128 K C 2.082 178.696 176.600 0.023 0.000 1.049 128 K CA 0.947 57.247 56.287 0.022 0.000 0.933 128 K CB -0.321 32.190 32.500 0.018 0.000 0.717 128 K HN 0.077 nan 8.250 nan 0.000 0.442 129 V N 1.458 121.387 119.914 0.025 0.000 2.548 129 V HA -0.141 3.980 4.120 0.001 0.000 0.249 129 V C 2.409 178.525 176.094 0.036 0.000 1.055 129 V CA 1.526 63.841 62.300 0.025 0.000 1.065 129 V CB -0.634 31.207 31.823 0.030 0.000 0.681 129 V HN 0.236 nan 8.190 nan 0.000 0.462 130 A N 0.046 122.888 122.820 0.036 0.000 1.908 130 A HA -0.239 4.081 4.320 0.001 0.000 0.218 130 A C 2.406 180.019 177.584 0.048 0.000 1.181 130 A CA 2.578 54.638 52.037 0.038 0.000 0.627 130 A CB -0.942 18.076 19.000 0.029 0.000 0.818 130 A HN 0.488 nan 8.150 nan 0.000 0.445 131 T N -0.409 114.176 114.554 0.051 0.000 2.746 131 T HA -0.107 4.244 4.350 0.001 0.000 0.267 131 T C 1.871 176.641 174.700 0.117 0.000 1.039 131 T CA 1.522 63.664 62.100 0.070 0.000 1.142 131 T CB -0.397 68.509 68.868 0.063 0.000 0.866 131 T HN 0.165 nan 8.240 nan 0.000 0.444 132 V N 1.557 121.533 119.914 0.104 0.000 2.343 132 V HA -0.109 4.011 4.120 0.001 0.000 0.247 132 V C 2.394 178.599 176.094 0.185 0.000 1.051 132 V CA 1.288 63.674 62.300 0.144 0.000 1.036 132 V CB -0.673 31.153 31.823 0.006 0.000 0.654 132 V HN 0.329 nan 8.190 nan 0.000 0.451 133 L N 0.424 121.710 121.223 0.106 0.000 2.042 133 L HA -0.169 4.171 4.340 0.001 0.000 0.210 133 L C 2.554 179.480 176.870 0.093 0.000 1.076 133 L CA 2.151 57.046 54.840 0.091 0.000 0.749 133 L CB -0.808 41.286 42.059 0.058 0.000 0.893 133 L HN 0.231 nan 8.230 nan 0.000 0.432 134 R N -0.681 119.868 120.500 0.081 0.000 2.070 134 R HA -0.149 4.192 4.340 0.001 0.000 0.233 134 R C 1.943 178.265 176.300 0.037 0.000 1.137 134 R CA 1.786 57.917 56.100 0.052 0.000 0.945 134 R CB -0.164 30.162 30.300 0.044 0.000 0.845 134 R HN 0.422 nan 8.270 nan 0.000 0.430 135 E N -0.868 119.376 120.200 0.073 0.000 2.299 135 E HA -0.085 4.266 4.350 0.001 0.000 0.193 135 E C 1.423 177.860 176.600 -0.272 0.000 0.998 135 E CA 0.889 57.251 56.400 -0.064 0.000 0.851 135 E CB 0.163 29.857 29.700 -0.010 0.000 0.795 135 E HN 0.414 nan 8.360 nan 0.000 0.492 136 F N -0.737 119.212 119.950 -0.001 0.000 2.789 136 F HA 0.295 4.823 4.527 0.001 0.000 0.320 136 F C 1.466 177.265 175.800 -0.002 0.000 1.079 136 F CA 0.305 58.303 58.000 -0.002 0.000 1.205 136 F CB 0.972 39.969 39.000 -0.004 0.000 1.046 136 F HN 0.072 nan 8.300 nan 0.000 0.586 137 G N 2.258 111.150 108.800 0.153 0.000 2.143 137 G HA2 -0.289 3.672 3.960 0.001 0.000 0.248 137 G HA3 -0.289 3.672 3.960 0.001 0.000 0.248 137 G C 0.153 175.104 174.900 0.085 0.000 0.991 137 G CA 0.444 45.597 45.100 0.088 0.000 0.689 137 G HN 0.469 nan 8.290 nan 0.000 0.522 138 I N -4.508 116.125 120.570 0.104 0.000 2.846 138 I HA 0.825 4.995 4.170 0.001 0.000 0.307 138 I C 1.167 177.306 176.117 0.037 0.000 1.053 138 I CA -0.638 60.696 61.300 0.057 0.000 1.050 138 I CB 2.021 40.045 38.000 0.040 0.000 1.239 138 I HN 1.336 nan 8.210 nan 0.000 0.439 139 G N 3.002 111.811 108.800 0.016 0.000 2.132 139 G HA2 -0.277 3.684 3.960 0.001 0.000 0.228 139 G HA3 -0.277 3.684 3.960 0.001 0.000 0.228 139 G C 0.576 175.493 174.900 0.028 0.000 1.000 139 G CA 0.460 45.567 45.100 0.012 0.000 0.693 139 G HN 0.911 nan 8.290 nan 0.000 0.515 140 K N 0.406 120.824 120.400 0.031 0.000 2.002 140 K HA -0.020 4.301 4.320 0.001 0.000 0.209 140 K C 2.235 178.863 176.600 0.046 0.000 1.048 140 K CA 2.314 58.623 56.287 0.037 0.000 0.930 140 K CB -0.265 32.254 32.500 0.032 0.000 0.714 140 K HN 0.403 nan 8.250 nan 0.000 0.438 141 E N -0.078 120.149 120.200 0.044 0.000 2.106 141 E HA -0.038 4.312 4.350 0.001 0.000 0.192 141 E C 1.852 178.507 176.600 0.093 0.000 0.984 141 E CA 1.282 57.720 56.400 0.064 0.000 0.806 141 E CB -0.427 29.302 29.700 0.048 0.000 0.750 141 E HN 0.409 nan 8.360 nan 0.000 0.458 142 A N 0.734 123.589 122.820 0.059 0.000 1.902 142 A HA -0.168 4.153 4.320 0.001 0.000 0.217 142 A C 2.139 179.798 177.584 0.124 0.000 1.181 142 A CA 1.324 53.403 52.037 0.070 0.000 0.623 142 A CB -0.676 18.332 19.000 0.014 0.000 0.818 142 A HN 0.278 nan 8.150 nan 0.000 0.443 143 L N -0.021 121.254 121.223 0.086 0.000 2.012 143 L HA -0.130 4.211 4.340 0.001 0.000 0.210 143 L C 2.423 179.348 176.870 0.091 0.000 1.073 143 L CA 2.043 56.930 54.840 0.078 0.000 0.748 143 L CB -0.595 41.497 42.059 0.054 0.000 0.891 143 L HN 0.164 nan 8.230 nan 0.000 0.431 144 V N -1.161 118.810 119.914 0.095 0.000 2.343 144 V HA -0.330 3.790 4.120 0.001 0.000 0.247 144 V C 2.266 178.426 176.094 0.110 0.000 1.051 144 V CA 2.013 64.364 62.300 0.085 0.000 1.036 144 V CB -0.960 30.910 31.823 0.079 0.000 0.654 144 V HN 0.617 nan 8.190 nan 0.000 0.451 145 Y N 0.537 120.865 120.300 0.046 0.000 2.128 145 Y HA -0.249 4.301 4.550 0.001 0.000 0.284 145 Y C 2.248 178.185 175.900 0.060 0.000 1.154 145 Y CA 1.841 59.980 58.100 0.066 0.000 1.149 145 Y CB -0.208 38.298 38.460 0.075 0.000 0.976 145 Y HN 0.139 nan 8.280 nan 0.000 0.505 146 L N 0.415 121.788 121.223 0.250 0.000 2.083 146 L HA -0.261 4.079 4.340 0.001 0.000 0.209 146 L C 2.551 179.438 176.870 0.029 0.000 1.083 146 L CA 1.633 56.562 54.840 0.148 0.000 0.752 146 L CB -0.812 41.335 42.059 0.148 0.000 0.899 146 L HN 0.431 nan 8.230 nan 0.000 0.433 147 N N 0.300 119.013 118.700 0.022 0.000 2.043 147 N HA -0.214 4.526 4.740 0.001 0.000 0.193 147 N C 2.034 177.516 175.510 -0.046 0.000 1.037 147 N CA 1.216 54.260 53.050 -0.010 0.000 0.851 147 N CB 0.127 38.613 38.487 -0.002 0.000 1.027 147 N HN 0.201 nan 8.380 nan 0.000 0.422 148 R N 0.847 121.302 120.500 -0.076 0.000 2.115 148 R HA -0.061 4.280 4.340 0.001 0.000 0.230 148 R C 2.163 178.370 176.300 -0.155 0.000 1.111 148 R CA 0.232 56.264 56.100 -0.114 0.000 0.976 148 R CB -1.099 29.122 30.300 -0.132 0.000 0.870 148 R HN 0.344 nan 8.270 nan 0.000 0.445 149 L N 1.386 122.484 121.223 -0.208 0.000 2.042 149 L HA -0.178 4.162 4.340 0.001 0.000 0.210 149 L C 2.189 179.017 176.870 -0.070 0.000 1.076 149 L CA 2.269 57.001 54.840 -0.180 0.000 0.749 149 L CB -0.794 41.184 42.059 -0.134 0.000 0.893 149 L HN 0.206 nan 8.230 nan 0.000 0.432 150 S N -1.588 114.087 115.700 -0.042 0.000 2.399 150 S HA -0.183 4.288 4.470 0.001 0.000 0.231 150 S C 1.701 176.303 174.600 0.003 0.000 1.022 150 S CA 1.108 59.300 58.200 -0.014 0.000 0.983 150 S CB -0.825 62.362 63.200 -0.022 0.000 0.803 150 S HN 0.536 nan 8.310 nan 0.000 0.480 151 D N 1.519 121.905 120.400 -0.024 0.000 2.144 151 D HA -0.019 4.622 4.640 0.001 0.000 0.199 151 D C 1.892 178.220 176.300 0.047 0.000 0.984 151 D CA 0.897 54.899 54.000 0.003 0.000 0.834 151 D CB -0.460 40.321 40.800 -0.033 0.000 0.955 151 D HN 0.396 nan 8.370 nan 0.000 0.465 152 L N 0.700 121.912 121.223 -0.019 0.000 2.056 152 L HA -0.061 4.279 4.340 0.001 0.000 0.207 152 L C 2.163 178.997 176.870 -0.060 0.000 1.078 152 L CA 1.294 56.105 54.840 -0.047 0.000 0.749 152 L CB -0.590 41.407 42.059 -0.103 0.000 0.901 152 L HN -0.031 nan 8.230 nan 0.000 0.433 153 L N -1.445 119.761 121.223 -0.029 0.000 2.079 153 L HA -0.237 4.104 4.340 0.001 0.000 0.210 153 L C 2.480 179.336 176.870 -0.023 0.000 1.081 153 L CA 1.546 56.367 54.840 -0.033 0.000 0.752 153 L CB -0.746 41.313 42.059 -0.000 0.000 0.896 153 L HN 0.336 nan 8.230 nan 0.000 0.433 154 F N 0.728 120.619 119.950 -0.099 0.000 2.102 154 F HA -0.225 4.302 4.527 0.001 0.000 0.298 154 F C 2.184 177.919 175.800 -0.109 0.000 1.105 154 F CA 1.556 59.500 58.000 -0.093 0.000 1.239 154 F CB -0.199 38.752 39.000 -0.081 0.000 0.991 154 F HN -0.134 nan 8.300 nan 0.000 0.474 155 L N -0.221 120.946 121.223 -0.093 0.000 2.046 155 L HA -0.237 4.104 4.340 0.001 0.000 0.208 155 L C 2.502 179.148 176.870 -0.373 0.000 1.077 155 L CA 1.108 55.819 54.840 -0.215 0.000 0.747 155 L CB -0.783 41.247 42.059 -0.048 0.000 0.896 155 L HN 0.225 nan 8.230 nan 0.000 0.432 156 L N -0.475 120.510 121.223 -0.397 0.000 2.083 156 L HA -0.213 4.128 4.340 0.001 0.000 0.209 156 L C 2.881 179.563 176.870 -0.314 0.000 1.083 156 L CA 1.158 55.728 54.840 -0.450 0.000 0.752 156 L CB -0.763 41.090 42.059 -0.344 0.000 0.899 156 L HN 0.261 nan 8.230 nan 0.000 0.433 157 A N -0.011 122.636 122.820 -0.288 0.000 1.877 157 A HA -0.217 4.103 4.320 0.001 0.000 0.216 157 A C 2.331 179.743 177.584 -0.287 0.000 1.186 157 A CA 1.546 53.430 52.037 -0.254 0.000 0.620 157 A CB -0.405 18.446 19.000 -0.248 0.000 0.822 157 A HN 0.212 nan 8.150 nan 0.000 0.443 158 R N -0.526 119.725 120.500 -0.415 0.000 2.096 158 R HA -0.049 4.292 4.340 0.001 0.000 0.235 158 R C 1.990 178.164 176.300 -0.209 0.000 1.127 158 R CA 1.404 57.292 56.100 -0.352 0.000 0.968 158 R CB -0.970 29.049 30.300 -0.468 0.000 0.861 158 R HN 0.359 nan 8.270 nan 0.000 0.440 159 V N 0.666 120.455 119.914 -0.208 0.000 2.343 159 V HA -0.236 3.884 4.120 0.001 0.000 0.247 159 V C 2.152 178.189 176.094 -0.095 0.000 1.051 159 V CA 1.799 64.024 62.300 -0.125 0.000 1.036 159 V CB -0.420 31.310 31.823 -0.154 0.000 0.654 159 V HN 0.273 nan 8.190 nan 0.000 0.451 160 I N -0.125 120.373 120.570 -0.119 0.000 2.208 160 I HA -0.272 3.898 4.170 0.001 0.000 0.245 160 I C 2.537 178.618 176.117 -0.060 0.000 1.097 160 I CA 1.764 63.018 61.300 -0.076 0.000 1.363 160 I CB -0.388 37.566 38.000 -0.077 0.000 1.051 160 I HN 0.406 nan 8.210 nan 0.000 0.413 161 E N 0.874 121.027 120.200 -0.080 0.000 2.072 161 E HA -0.169 4.181 4.350 0.001 0.000 0.191 161 E C 2.294 178.868 176.600 -0.043 0.000 0.985 161 E CA 1.146 57.510 56.400 -0.061 0.000 0.801 161 E CB -0.034 29.620 29.700 -0.078 0.000 0.750 161 E HN 0.461 nan 8.360 nan 0.000 0.452 162 I N 1.431 121.972 120.570 -0.049 0.000 2.179 162 I HA -0.288 3.883 4.170 0.001 0.000 0.242 162 I C 2.226 178.334 176.117 -0.015 0.000 1.088 162 I CA 1.358 62.641 61.300 -0.028 0.000 1.357 162 I CB -0.323 37.661 38.000 -0.026 0.000 1.051 162 I HN 0.117 nan 8.210 nan 0.000 0.409 163 E N 0.648 120.840 120.200 -0.014 0.000 2.110 163 E HA -0.215 4.135 4.350 0.001 0.000 0.193 163 E C 2.150 178.748 176.600 -0.004 0.000 0.988 163 E CA 0.865 57.263 56.400 -0.003 0.000 0.804 163 E CB -0.039 29.661 29.700 0.001 0.000 0.745 163 E HN 0.318 nan 8.360 nan 0.000 0.458 164 K N 0.844 121.239 120.400 -0.009 0.000 2.057 164 K HA -0.065 4.255 4.320 0.001 0.000 0.206 164 K C 1.754 178.352 176.600 -0.004 0.000 1.050 164 K CA 0.707 56.991 56.287 -0.005 0.000 0.935 164 K CB -0.309 32.186 32.500 -0.008 0.000 0.715 164 K HN 0.111 nan 8.250 nan 0.000 0.439 165 N N 1.330 120.026 118.700 -0.007 0.000 2.120 165 N HA -0.137 4.603 4.740 0.001 0.000 0.188 165 N C 1.620 177.130 175.510 -0.001 0.000 1.024 165 N CA 1.087 54.134 53.050 -0.004 0.000 0.852 165 N CB -0.114 38.370 38.487 -0.005 0.000 1.003 165 N HN 0.282 nan 8.380 nan 0.000 0.424 166 K N 0.479 120.879 120.400 -0.000 0.000 2.103 166 K HA -0.047 4.273 4.320 0.001 0.000 0.207 166 K C 1.030 177.631 176.600 0.003 0.000 1.048 166 K CA 0.610 56.898 56.287 0.002 0.000 0.930 166 K CB -0.068 32.434 32.500 0.003 0.000 0.716 166 K HN 0.138 nan 8.250 nan 0.000 0.444 167 L N 0.000 121.225 121.223 0.003 0.000 2.949 167 L HA 0.000 4.341 4.340 0.001 0.000 0.249 167 L CA 0.000 54.842 54.840 0.004 0.000 0.813 167 L CB 0.000 42.062 42.059 0.005 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502