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 1g6w_1_B DATA FIRST_RESID 97 DATA SEQUENCE VEYSRITKFF QEQPLEGYTL FSHRSAPNGF KVAIVLSELG FHYNTIFLDF DATA SEQUENCE NLGEHRAPEF VSVNPNARVP ALIDHGMDNL SIWESGAILL HLVNKYYKET DATA SEQUENCE GNPLLWSDDL ADQSQINAWL FFQTSGHAPM IGQALHFRYF HSQKIASAVE DATA SEQUENCE RYTDEVRRVY GVVEMALAER REALVMELDT XXXXXXXXXX XXXXXSRFFD DATA SEQUENCE YPVWLVGDKL TIADLAFVPW NNVVDRIGIN IKIEFPEVYK WTKHMMRRPA DATA SEQUENCE VIKALRG 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 97 V HA 0.000 nan 4.120 nan 0.000 0.244 97 V C 0.000 176.122 176.094 0.046 0.000 1.182 97 V CA 0.000 62.351 62.300 0.085 0.000 1.235 97 V CB 0.000 31.885 31.823 0.104 0.000 1.184 98 E N 4.365 124.605 120.200 0.067 0.000 2.499 98 E HA 0.449 4.798 4.350 -0.001 0.000 0.327 98 E C -1.190 175.413 176.600 0.005 0.000 0.929 98 E CA -0.488 55.873 56.400 -0.066 0.000 0.788 98 E CB 0.926 30.602 29.700 -0.040 0.000 1.452 98 E HN 0.760 nan 8.360 nan 0.000 0.387 99 Y N 2.534 122.822 120.300 -0.020 0.000 2.713 99 Y HA 0.467 5.016 4.550 -0.001 0.000 0.269 99 Y C 1.388 177.302 175.900 0.023 0.000 1.106 99 Y CA -0.316 57.775 58.100 -0.015 0.000 1.174 99 Y CB 0.145 38.572 38.460 -0.056 0.000 1.186 99 Y HN 0.324 nan 8.280 nan 0.000 0.555 100 S N 1.059 116.697 115.700 -0.104 0.000 2.383 100 S HA -0.255 4.214 4.470 -0.001 0.000 0.229 100 S C 2.300 176.944 174.600 0.074 0.000 1.030 100 S CA 2.027 60.198 58.200 -0.048 0.000 1.002 100 S CB -0.158 63.003 63.200 -0.066 0.000 0.829 100 S HN 0.724 nan 8.310 nan 0.000 0.467 101 R N 0.172 120.729 120.500 0.095 0.000 2.081 101 R HA -0.043 4.296 4.340 -0.001 0.000 0.235 101 R C 2.029 178.467 176.300 0.230 0.000 1.131 101 R CA 1.719 57.900 56.100 0.135 0.000 0.960 101 R CB -0.320 30.043 30.300 0.104 0.000 0.856 101 R HN 0.406 nan 8.270 nan 0.000 0.436 102 I N 0.803 121.531 120.570 0.263 0.000 2.252 102 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 102 I C 2.050 178.489 176.117 0.536 0.000 1.102 102 I CA 1.484 63.023 61.300 0.398 0.000 1.385 102 I CB -1.437 36.732 38.000 0.282 0.000 1.064 102 I HN 0.204 nan 8.210 nan 0.000 0.414 103 T N 0.831 115.616 114.554 0.385 0.000 2.867 103 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 103 T C 1.956 176.842 174.700 0.309 0.000 1.057 103 T CA 1.107 63.410 62.100 0.338 0.000 1.136 103 T CB -0.040 68.970 68.868 0.237 0.000 0.874 103 T HN 0.304 nan 8.240 nan 0.000 0.466 104 K N 0.411 120.967 120.400 0.260 0.000 2.057 104 K HA 0.018 4.337 4.320 -0.001 0.000 0.206 104 K C 1.870 178.597 176.600 0.212 0.000 1.050 104 K CA 0.992 57.392 56.287 0.189 0.000 0.935 104 K CB -0.332 32.254 32.500 0.143 0.000 0.715 104 K HN 0.243 nan 8.250 nan 0.000 0.439 105 F N 0.967 121.007 119.950 0.150 0.000 2.065 105 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 105 F C 1.468 177.269 175.800 0.002 0.000 1.112 105 F CA 1.557 59.590 58.000 0.054 0.000 1.212 105 F CB -0.316 38.717 39.000 0.054 0.000 0.975 105 F HN -0.082 nan 8.300 nan 0.000 0.476 106 F N 0.285 120.354 119.950 0.199 0.000 2.722 106 F HA -0.105 4.422 4.527 -0.001 0.000 0.298 106 F C 1.979 177.763 175.800 -0.026 0.000 1.175 106 F CA 0.498 58.541 58.000 0.072 0.000 1.462 106 F CB -0.444 38.669 39.000 0.188 0.000 1.111 106 F HN 0.149 nan 8.300 nan 0.000 0.592 107 Q N 0.168 120.009 119.800 0.068 0.000 2.394 107 Q HA 0.019 4.359 4.340 -0.001 0.000 0.218 107 Q C 0.665 176.622 176.000 -0.072 0.000 0.907 107 Q CA 0.592 56.410 55.803 0.024 0.000 0.919 107 Q CB 0.006 28.773 28.738 0.050 0.000 1.051 107 Q HN 0.593 nan 8.270 nan 0.000 0.538 108 E N 0.393 120.494 120.200 -0.165 0.000 3.896 108 E HA 0.293 4.643 4.350 -0.001 0.000 0.217 108 E C -0.630 175.725 176.600 -0.409 0.000 1.150 108 E CA -0.212 56.059 56.400 -0.214 0.000 1.338 108 E CB 0.270 29.887 29.700 -0.139 0.000 1.242 108 E HN -0.057 nan 8.360 nan 0.000 0.435 109 Q N 1.742 121.242 119.800 -0.501 0.000 2.327 109 Q HA 0.239 4.578 4.340 -0.001 0.000 0.254 109 Q C -1.982 173.681 176.000 -0.563 0.000 0.952 109 Q CA -1.844 53.517 55.803 -0.736 0.000 0.884 109 Q CB 0.528 28.935 28.738 -0.551 0.000 1.224 109 Q HN 0.319 nan 8.270 nan 0.000 0.422 110 P HA -0.129 nan 4.420 nan 0.000 0.270 110 P C 0.189 177.294 177.300 -0.326 0.000 1.221 110 P CA -0.137 62.676 63.100 -0.477 0.000 0.788 110 P CB 0.462 31.861 31.700 -0.502 0.000 0.904 111 L N -0.712 120.406 121.223 -0.175 0.000 2.027 111 L HA 0.063 4.402 4.340 -0.001 0.000 0.206 111 L C 1.024 177.865 176.870 -0.049 0.000 1.074 111 L CA 1.513 56.297 54.840 -0.093 0.000 0.745 111 L CB -1.848 40.172 42.059 -0.065 0.000 0.898 111 L HN 0.464 nan 8.230 nan 0.000 0.433 112 E N -1.431 118.742 120.200 -0.045 0.000 2.460 112 E HA 0.630 4.979 4.350 -0.001 0.000 0.277 112 E C -0.020 176.569 176.600 -0.017 0.000 1.010 112 E CA -0.612 55.776 56.400 -0.021 0.000 0.838 112 E CB 1.285 30.969 29.700 -0.028 0.000 1.448 112 E HN 0.216 nan 8.360 nan 0.000 0.462 113 G N -0.577 108.144 108.800 -0.132 0.000 2.428 113 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.202 113 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.202 113 G C -1.778 172.881 174.900 -0.402 0.000 1.247 113 G CA -0.458 44.582 45.100 -0.099 0.000 1.020 113 G HN 0.474 nan 8.290 nan 0.000 0.529 114 Y N -0.505 119.938 120.300 0.238 0.000 2.470 114 Y HA 0.668 5.217 4.550 -0.001 0.000 0.341 114 Y C 0.273 176.285 175.900 0.187 0.000 1.021 114 Y CA -0.526 57.655 58.100 0.134 0.000 1.025 114 Y CB 2.663 41.148 38.460 0.042 0.000 1.266 114 Y HN 0.597 nan 8.280 nan 0.000 0.448 115 T N 4.188 118.874 114.554 0.220 0.000 2.809 115 T HA 0.486 4.836 4.350 -0.001 0.000 0.284 115 T C -1.431 173.207 174.700 -0.103 0.000 0.992 115 T CA -0.488 61.661 62.100 0.081 0.000 0.957 115 T CB 0.891 69.856 68.868 0.162 0.000 0.942 115 T HN 0.430 nan 8.240 nan 0.000 0.439 116 L N 4.447 125.557 121.223 -0.190 0.000 2.298 116 L HA 0.652 4.992 4.340 -0.001 0.000 0.284 116 L C -1.434 175.221 176.870 -0.358 0.000 1.013 116 L CA -0.533 54.192 54.840 -0.193 0.000 0.824 116 L CB 0.185 42.137 42.059 -0.179 0.000 1.221 116 L HN 0.499 nan 8.230 nan 0.000 0.418 117 F N 4.302 124.220 119.950 -0.053 0.000 2.411 117 F HA 0.625 5.152 4.527 -0.000 0.000 0.350 117 F C 0.882 176.664 175.800 -0.030 0.000 1.114 117 F CA 0.376 58.351 58.000 -0.041 0.000 1.135 117 F CB 1.581 40.693 39.000 0.187 0.000 1.120 117 F HN 0.652 nan 8.300 nan 0.000 0.495 118 S N 1.620 117.334 115.700 0.023 0.000 3.359 118 S HA 0.564 5.033 4.470 -0.001 0.000 0.323 118 S C -1.883 172.920 174.600 0.339 0.000 1.143 118 S CA -0.418 57.831 58.200 0.081 0.000 0.989 118 S CB 1.423 64.510 63.200 -0.187 0.000 1.375 118 S HN 0.723 nan 8.310 nan 0.000 0.728 119 H N 0.464 119.740 119.070 0.342 0.000 3.153 119 H HA 0.348 4.903 4.556 -0.000 0.000 0.323 119 H C 0.160 175.756 175.328 0.447 0.000 1.096 119 H CA -0.261 56.063 56.048 0.461 0.000 1.385 119 H CB 1.064 30.983 29.762 0.262 0.000 2.027 119 H HN 0.698 nan 8.280 nan 0.000 0.499 120 R N 1.365 122.031 120.500 0.278 0.000 2.211 120 R HA -0.105 4.234 4.340 -0.001 0.000 0.240 120 R C 1.182 177.677 176.300 0.325 0.000 1.144 120 R CA 1.703 57.980 56.100 0.295 0.000 0.992 120 R CB 0.087 30.302 30.300 -0.143 0.000 0.869 120 R HN 0.433 nan 8.270 nan 0.000 0.462 121 S N -0.801 115.173 115.700 0.457 0.000 2.537 121 S HA 0.423 4.892 4.470 -0.001 0.000 0.246 121 S C 0.046 174.675 174.600 0.048 0.000 1.036 121 S CA -0.576 57.719 58.200 0.158 0.000 1.041 121 S CB 1.084 64.328 63.200 0.075 0.000 0.799 121 S HN 0.208 nan 8.310 nan 0.000 0.456 122 A N 2.099 125.027 122.820 0.180 0.000 2.360 122 A HA 0.729 5.048 4.320 -0.001 0.000 0.309 122 A C -1.995 175.641 177.584 0.088 0.000 1.311 122 A CA -1.732 50.354 52.037 0.082 0.000 0.805 122 A CB 1.063 20.152 19.000 0.149 0.000 1.144 122 A HN 0.282 nan 8.150 nan 0.000 0.486 123 P HA -0.141 nan 4.420 nan 0.000 0.216 123 P C 1.095 178.344 177.300 -0.084 0.000 1.150 123 P CA 1.179 63.991 63.100 -0.480 0.000 0.837 123 P CB 0.275 30.954 31.700 -1.701 0.000 0.786 124 N N -0.763 118.028 118.700 0.151 0.000 2.381 124 N HA -0.070 4.670 4.740 -0.001 0.000 0.182 124 N C 1.930 177.531 175.510 0.153 0.000 1.025 124 N CA 1.447 54.669 53.050 0.286 0.000 0.888 124 N CB -1.038 37.651 38.487 0.337 0.000 0.965 124 N HN 0.170 nan 8.380 nan 0.000 0.438 125 G N -0.252 108.633 108.800 0.141 0.000 2.418 125 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 125 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 125 G C 1.108 175.945 174.900 -0.106 0.000 1.158 125 G CA 0.227 45.344 45.100 0.029 0.000 0.771 125 G HN 0.230 nan 8.290 nan 0.000 0.545 126 F N 0.685 120.642 119.950 0.012 0.000 2.558 126 F HA 0.218 4.744 4.527 -0.002 0.000 0.298 126 F C 2.402 178.190 175.800 -0.019 0.000 1.119 126 F CA 0.862 58.862 58.000 0.001 0.000 1.451 126 F CB 0.174 39.168 39.000 -0.010 0.000 1.091 126 F HN 0.090 nan 8.300 nan 0.000 0.563 127 K N 0.457 120.932 120.400 0.124 0.000 2.057 127 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 127 K C 1.965 178.556 176.600 -0.015 0.000 1.050 127 K CA 1.288 57.617 56.287 0.070 0.000 0.935 127 K CB -0.186 32.373 32.500 0.098 0.000 0.715 127 K HN 0.099 nan 8.250 nan 0.000 0.439 128 V N 1.445 121.324 119.914 -0.060 0.000 2.307 128 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 128 V C 2.469 178.418 176.094 -0.241 0.000 1.045 128 V CA 1.937 64.148 62.300 -0.148 0.000 1.024 128 V CB -0.743 30.984 31.823 -0.160 0.000 0.651 128 V HN 0.505 nan 8.190 nan 0.000 0.449 129 A N 0.040 122.707 122.820 -0.254 0.000 1.892 129 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 129 A C 2.192 179.693 177.584 -0.138 0.000 1.188 129 A CA 2.220 54.077 52.037 -0.299 0.000 0.631 129 A CB -0.603 18.303 19.000 -0.157 0.000 0.822 129 A HN 0.505 nan 8.150 nan 0.000 0.447 130 I N -0.545 120.000 120.570 -0.042 0.000 2.099 130 I HA -0.259 3.911 4.170 -0.001 0.000 0.239 130 I C 2.420 178.496 176.117 -0.069 0.000 1.066 130 I CA 1.622 62.913 61.300 -0.015 0.000 1.324 130 I CB -0.541 37.463 38.000 0.007 0.000 1.037 130 I HN 0.184 nan 8.210 nan 0.000 0.401 131 V N 0.583 120.439 119.914 -0.096 0.000 2.287 131 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 131 V C 2.441 178.459 176.094 -0.128 0.000 1.053 131 V CA 1.628 63.859 62.300 -0.116 0.000 1.027 131 V CB -0.656 31.098 31.823 -0.115 0.000 0.646 131 V HN 0.329 nan 8.190 nan 0.000 0.447 132 L N 0.037 121.154 121.223 -0.177 0.000 2.081 132 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 132 L C 2.631 179.461 176.870 -0.066 0.000 1.080 132 L CA 2.325 57.053 54.840 -0.185 0.000 0.754 132 L CB -0.840 40.873 42.059 -0.577 0.000 0.893 132 L HN 0.384 nan 8.230 nan 0.000 0.433 133 S N -1.532 114.142 115.700 -0.043 0.000 2.388 133 S HA -0.088 4.381 4.470 -0.001 0.000 0.223 133 S C 1.795 176.345 174.600 -0.084 0.000 1.034 133 S CA 0.479 58.695 58.200 0.027 0.000 0.963 133 S CB -0.141 63.113 63.200 0.091 0.000 0.827 133 S HN 0.437 nan 8.310 nan 0.000 0.481 134 E N 0.883 121.012 120.200 -0.118 0.000 2.333 134 E HA -0.015 4.335 4.350 -0.001 0.000 0.198 134 E C 1.497 177.927 176.600 -0.285 0.000 1.007 134 E CA 0.620 56.919 56.400 -0.169 0.000 0.845 134 E CB -0.096 29.508 29.700 -0.160 0.000 0.766 134 E HN 0.536 nan 8.360 nan 0.000 0.507 135 L N -1.066 119.941 121.223 -0.360 0.000 2.616 135 L HA 0.196 4.535 4.340 -0.001 0.000 0.229 135 L C 1.272 177.737 176.870 -0.674 0.000 1.110 135 L CA 0.379 54.824 54.840 -0.658 0.000 0.884 135 L CB 0.288 41.905 42.059 -0.736 0.000 1.115 135 L HN 0.143 nan 8.230 nan 0.000 0.481 136 G N 0.309 108.855 108.800 -0.423 0.000 2.136 136 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.242 136 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.242 136 G C 0.080 174.736 174.900 -0.408 0.000 0.989 136 G CA -0.440 44.436 45.100 -0.373 0.000 0.682 136 G HN 0.227 nan 8.290 nan 0.000 0.522 137 F N 2.430 122.266 119.950 -0.190 0.000 2.445 137 F HA 0.363 4.889 4.527 -0.002 0.000 0.359 137 F C 1.285 177.084 175.800 -0.001 0.000 1.101 137 F CA -0.961 56.963 58.000 -0.126 0.000 1.177 137 F CB 0.590 39.379 39.000 -0.351 0.000 1.110 137 F HN 0.091 nan 8.300 nan 0.000 0.522 138 H N 4.348 123.690 119.070 0.453 0.000 2.683 138 H HA 0.206 4.761 4.556 -0.002 0.000 0.339 138 H C -0.716 174.874 175.328 0.436 0.000 1.081 138 H CA 0.066 56.306 56.048 0.321 0.000 1.432 138 H CB 0.838 30.718 29.762 0.196 0.000 1.462 138 H HN 0.684 nan 8.280 nan 0.000 0.557 139 Y N 0.169 120.617 120.300 0.247 0.000 2.609 139 Y HA 0.333 4.882 4.550 -0.001 0.000 0.336 139 Y C -1.181 174.764 175.900 0.075 0.000 1.129 139 Y CA -1.341 56.865 58.100 0.177 0.000 1.040 139 Y CB 1.273 39.796 38.460 0.104 0.000 1.310 139 Y HN 0.457 nan 8.280 nan 0.000 0.460 140 N N -0.035 118.730 118.700 0.108 0.000 2.370 140 N HA 0.651 5.391 4.740 -0.001 0.000 0.303 140 N C -1.642 173.831 175.510 -0.061 0.000 1.103 140 N CA -0.291 52.731 53.050 -0.046 0.000 0.848 140 N CB 2.270 40.739 38.487 -0.030 0.000 1.235 140 N HN 0.791 nan 8.380 nan 0.000 0.496 141 T N 2.964 117.410 114.554 -0.179 0.000 2.823 141 T HA 0.477 4.826 4.350 -0.001 0.000 0.279 141 T C -0.453 173.919 174.700 -0.547 0.000 0.998 141 T CA -0.522 61.347 62.100 -0.385 0.000 0.994 141 T CB 0.551 69.121 68.868 -0.498 0.000 0.960 141 T HN 0.306 nan 8.240 nan 0.000 0.448 142 I N 3.510 123.680 120.570 -0.666 0.000 2.355 142 I HA 0.338 4.507 4.170 -0.001 0.000 0.288 142 I C -0.736 175.127 176.117 -0.424 0.000 0.999 142 I CA -0.781 60.210 61.300 -0.514 0.000 1.163 142 I CB 0.952 38.567 38.000 -0.643 0.000 1.316 142 I HN 0.652 nan 8.210 nan 0.000 0.454 143 F N 6.303 126.220 119.950 -0.056 0.000 2.377 143 F HA 0.314 4.840 4.527 -0.001 0.000 0.360 143 F C 0.760 176.573 175.800 0.022 0.000 1.147 143 F CA -0.463 57.528 58.000 -0.015 0.000 1.170 143 F CB 0.398 39.354 39.000 -0.073 0.000 1.339 143 F HN 0.187 nan 8.300 nan 0.000 0.552 144 L N 3.645 124.988 121.223 0.200 0.000 2.559 144 L HA -0.048 4.292 4.340 -0.001 0.000 0.274 144 L C 0.654 177.639 176.870 0.192 0.000 1.205 144 L CA 0.234 55.117 54.840 0.071 0.000 0.907 144 L CB 0.196 42.126 42.059 -0.216 0.000 1.153 144 L HN 0.519 nan 8.230 nan 0.000 0.490 145 D N 3.671 124.137 120.400 0.110 0.000 2.453 145 D HA 0.027 4.666 4.640 -0.001 0.000 0.223 145 D C 0.854 177.270 176.300 0.193 0.000 1.183 145 D CA -0.186 53.920 54.000 0.177 0.000 0.933 145 D CB 0.517 41.384 40.800 0.112 0.000 1.038 145 D HN 0.280 nan 8.370 nan 0.000 0.513 146 F N 2.575 122.597 119.950 0.121 0.000 2.216 146 F HA -0.155 4.371 4.527 -0.002 0.000 0.300 146 F C 2.247 178.126 175.800 0.132 0.000 1.085 146 F CA 0.750 58.771 58.000 0.035 0.000 1.326 146 F CB -0.518 38.343 39.000 -0.231 0.000 1.027 146 F HN 0.364 nan 8.300 nan 0.000 0.497 147 N N 0.372 119.237 118.700 0.274 0.000 2.149 147 N HA -0.168 4.572 4.740 -0.001 0.000 0.188 147 N C 1.421 177.023 175.510 0.153 0.000 1.019 147 N CA 1.058 54.217 53.050 0.181 0.000 0.857 147 N CB -0.227 38.340 38.487 0.133 0.000 0.997 147 N HN 0.092 nan 8.380 nan 0.000 0.426 148 L N -0.044 121.265 121.223 0.144 0.000 2.591 148 L HA 0.342 4.681 4.340 -0.001 0.000 0.228 148 L C 1.180 178.122 176.870 0.120 0.000 1.133 148 L CA 0.721 55.629 54.840 0.113 0.000 0.880 148 L CB -0.715 41.399 42.059 0.092 0.000 1.033 148 L HN 0.353 nan 8.230 nan 0.000 0.450 149 G N -0.369 108.516 108.800 0.143 0.000 2.246 149 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.273 149 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.273 149 G C 1.021 175.816 174.900 -0.174 0.000 1.055 149 G CA 0.638 45.728 45.100 -0.017 0.000 0.851 149 G HN 0.469 nan 8.290 nan 0.000 0.500 150 E N -0.945 119.216 120.200 -0.066 0.000 2.204 150 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 150 E C 1.893 178.206 176.600 -0.479 0.000 0.989 150 E CA 1.243 57.541 56.400 -0.169 0.000 0.824 150 E CB -0.196 29.436 29.700 -0.114 0.000 0.756 150 E HN 1.027 nan 8.360 nan 0.000 0.477 151 H N -0.391 118.263 119.070 -0.692 0.000 2.567 151 H HA 0.123 4.679 4.556 -0.001 0.000 0.276 151 H C 1.514 176.632 175.328 -0.350 0.000 1.016 151 H CA 0.315 55.913 56.048 -0.751 0.000 1.186 151 H CB -0.029 29.212 29.762 -0.869 0.000 1.351 151 H HN -0.047 nan 8.280 nan 0.000 0.605 152 R N 0.740 120.764 120.500 -0.792 0.000 2.334 152 R HA 0.327 4.666 4.340 -0.001 0.000 0.216 152 R C 0.340 176.191 176.300 -0.748 0.000 0.905 152 R CA 0.236 55.934 56.100 -0.669 0.000 1.064 152 R CB 0.693 30.601 30.300 -0.654 0.000 1.046 152 R HN 0.259 nan 8.270 nan 0.000 0.508 153 A N 2.693 125.018 122.820 -0.826 0.000 2.515 153 A HA 0.142 4.462 4.320 -0.001 0.000 0.263 153 A C -1.653 175.678 177.584 -0.421 0.000 1.096 153 A CA -1.085 50.436 52.037 -0.859 0.000 0.769 153 A CB 0.190 18.971 19.000 -0.365 0.000 1.040 153 A HN -0.016 nan 8.150 nan 0.000 0.505 154 P HA -0.240 nan 4.420 nan 0.000 0.217 154 P C 0.969 178.101 177.300 -0.280 0.000 1.158 154 P CA 1.876 64.832 63.100 -0.239 0.000 0.887 154 P CB 0.200 31.820 31.700 -0.134 0.000 0.792 155 E N -1.947 118.075 120.200 -0.298 0.000 2.160 155 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 155 E C 1.746 177.792 176.600 -0.923 0.000 0.991 155 E CA 0.937 57.018 56.400 -0.531 0.000 0.810 155 E CB -1.074 28.342 29.700 -0.474 0.000 0.742 155 E HN 0.289 nan 8.360 nan 0.000 0.466 156 F N 0.248 119.687 119.950 -0.852 0.000 2.128 156 F HA -0.124 4.403 4.527 -0.001 0.000 0.295 156 F C 1.912 177.393 175.800 -0.531 0.000 1.100 156 F CA 0.855 58.397 58.000 -0.763 0.000 1.260 156 F CB -0.158 38.525 39.000 -0.528 0.000 1.009 156 F HN -0.154 nan 8.300 nan 0.000 0.476 157 V N -0.577 119.088 119.914 -0.416 0.000 2.515 157 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 157 V C 2.299 178.121 176.094 -0.453 0.000 1.058 157 V CA 1.938 63.984 62.300 -0.425 0.000 1.064 157 V CB -0.976 30.681 31.823 -0.277 0.000 0.675 157 V HN 0.321 nan 8.190 nan 0.000 0.461 158 S N -0.906 114.550 115.700 -0.406 0.000 2.481 158 S HA -0.053 4.417 4.470 -0.001 0.000 0.231 158 S C 1.680 176.083 174.600 -0.328 0.000 0.996 158 S CA 1.075 59.082 58.200 -0.322 0.000 0.942 158 S CB 0.378 63.425 63.200 -0.254 0.000 0.768 158 S HN 0.388 nan 8.310 nan 0.000 0.520 159 V N 1.234 120.890 119.914 -0.431 0.000 3.621 159 V HA 0.300 4.419 4.120 -0.001 0.000 0.263 159 V C -0.198 175.615 176.094 -0.468 0.000 1.272 159 V CA 0.386 62.493 62.300 -0.321 0.000 1.080 159 V CB 0.384 32.118 31.823 -0.150 0.000 0.816 159 V HN 0.414 nan 8.190 nan 0.000 0.451 160 N N 0.475 118.728 118.700 -0.744 0.000 2.707 160 N HA 0.276 5.016 4.740 -0.001 0.000 0.249 160 N C -1.600 173.359 175.510 -0.918 0.000 1.299 160 N CA -1.575 50.911 53.050 -0.940 0.000 0.769 160 N CB 1.619 39.585 38.487 -0.868 0.000 1.236 160 N HN -0.003 nan 8.380 nan 0.000 0.524 161 P HA -0.248 nan 4.420 nan 0.000 0.218 161 P C 0.795 177.780 177.300 -0.525 0.000 1.154 161 P CA 1.420 64.093 63.100 -0.712 0.000 0.872 161 P CB 0.334 31.600 31.700 -0.723 0.000 0.790 162 N N -0.494 117.852 118.700 -0.592 0.000 2.453 162 N HA -0.029 4.710 4.740 -0.001 0.000 0.183 162 N C 0.572 176.045 175.510 -0.061 0.000 1.041 162 N CA 0.779 53.706 53.050 -0.205 0.000 0.900 162 N CB -0.235 38.250 38.487 -0.003 0.000 0.961 162 N HN -0.034 nan 8.380 nan 0.000 0.443 163 A N 0.231 122.994 122.820 -0.096 0.000 2.822 163 A HA -0.190 4.129 4.320 -0.001 0.000 0.287 163 A C -0.258 177.518 177.584 0.319 0.000 1.479 163 A CA 0.971 53.093 52.037 0.142 0.000 0.779 163 A CB -1.395 17.671 19.000 0.110 0.000 1.022 163 A HN 0.369 nan 8.150 nan 0.000 0.532 164 R N -1.145 119.532 120.500 0.295 0.000 2.888 164 R HA 0.713 5.052 4.340 -0.001 0.000 0.266 164 R C 0.092 176.631 176.300 0.399 0.000 1.020 164 R CA 0.005 56.319 56.100 0.357 0.000 0.963 164 R CB 1.623 32.067 30.300 0.240 0.000 1.197 164 R HN 0.820 nan 8.270 nan 0.000 0.481 165 V N -0.734 119.421 119.914 0.402 0.000 2.713 165 V HA 0.655 4.774 4.120 -0.001 0.000 0.307 165 V C -2.047 174.194 176.094 0.246 0.000 1.052 165 V CA -1.905 60.610 62.300 0.358 0.000 0.967 165 V CB 1.422 33.481 31.823 0.394 0.000 1.019 165 V HN 0.645 nan 8.190 nan 0.000 0.459 166 P HA 0.693 nan 4.420 nan 0.000 0.282 166 P C -0.940 176.494 177.300 0.223 0.000 1.259 166 P CA -0.438 62.780 63.100 0.196 0.000 0.826 166 P CB 1.953 33.709 31.700 0.092 0.000 1.064 167 A N 1.739 124.722 122.820 0.271 0.000 2.427 167 A HA 0.590 4.910 4.320 -0.001 0.000 0.298 167 A C -1.554 176.188 177.584 0.264 0.000 1.036 167 A CA -0.609 51.592 52.037 0.273 0.000 0.701 167 A CB 1.119 20.287 19.000 0.279 0.000 1.250 167 A HN 0.499 nan 8.150 nan 0.000 0.412 168 L N 2.901 124.215 121.223 0.150 0.000 2.322 168 L HA 0.731 5.070 4.340 -0.001 0.000 0.281 168 L C -1.015 175.906 176.870 0.085 0.000 1.014 168 L CA -0.390 54.505 54.840 0.093 0.000 0.815 168 L CB 1.230 43.287 42.059 -0.003 0.000 1.247 168 L HN 0.606 nan 8.230 nan 0.000 0.421 169 I N 4.245 124.852 120.570 0.061 0.000 2.362 169 I HA 0.260 4.430 4.170 -0.001 0.000 0.289 169 I C -0.658 175.279 176.117 -0.300 0.000 0.994 169 I CA -0.538 60.707 61.300 -0.092 0.000 1.158 169 I CB 1.558 39.515 38.000 -0.073 0.000 1.315 169 I HN 0.529 nan 8.210 nan 0.000 0.451 170 D N 6.388 126.644 120.400 -0.240 0.000 2.441 170 D HA 0.096 4.736 4.640 -0.001 0.000 0.221 170 D C 1.143 177.235 176.300 -0.348 0.000 1.156 170 D CA -0.086 53.741 54.000 -0.288 0.000 0.896 170 D CB 0.535 41.304 40.800 -0.052 0.000 1.028 170 D HN 0.455 nan 8.370 nan 0.000 0.509 171 H N 2.410 121.345 119.070 -0.224 0.000 2.357 171 H HA -0.070 4.486 4.556 -0.001 0.000 0.301 171 H C 1.890 177.130 175.328 -0.147 0.000 1.082 171 H CA 1.317 57.272 56.048 -0.154 0.000 1.342 171 H CB -0.115 29.558 29.762 -0.149 0.000 1.389 171 H HN 0.543 nan 8.280 nan 0.000 0.511 172 G N 0.318 109.051 108.800 -0.112 0.000 2.479 172 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.220 172 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.220 172 G C 1.288 176.164 174.900 -0.040 0.000 1.115 172 G CA 0.300 45.354 45.100 -0.076 0.000 0.757 172 G HN 0.299 nan 8.290 nan 0.000 0.560 173 M N 0.567 120.140 119.600 -0.045 0.000 2.859 173 M HA 0.215 4.694 4.480 -0.001 0.000 0.297 173 M C 0.323 176.623 176.300 -0.001 0.000 1.268 173 M CA -0.060 55.238 55.300 -0.004 0.000 1.003 173 M CB 0.214 32.833 32.600 0.030 0.000 1.308 173 M HN 0.202 nan 8.290 nan 0.000 0.502 174 D N 1.542 121.944 120.400 0.003 0.000 2.775 174 D HA -0.215 4.425 4.640 -0.001 0.000 0.235 174 D C -0.411 175.904 176.300 0.025 0.000 1.120 174 D CA 0.757 54.767 54.000 0.016 0.000 0.708 174 D CB -0.893 39.916 40.800 0.015 0.000 1.084 174 D HN 0.608 nan 8.370 nan 0.000 0.434 175 N N -1.828 116.887 118.700 0.025 0.000 2.714 175 N HA -0.244 4.495 4.740 -0.001 0.000 0.250 175 N C 0.209 175.717 175.510 -0.002 0.000 1.117 175 N CA 0.997 54.062 53.050 0.025 0.000 0.719 175 N CB -1.271 37.283 38.487 0.113 0.000 1.081 175 N HN 0.600 nan 8.380 nan 0.000 0.557 176 L N 0.785 121.989 121.223 -0.032 0.000 2.529 176 L HA 0.157 4.497 4.340 -0.001 0.000 0.287 176 L C 0.581 177.424 176.870 -0.045 0.000 1.241 176 L CA 0.505 55.324 54.840 -0.035 0.000 0.857 176 L CB 0.727 42.748 42.059 -0.063 0.000 1.113 176 L HN 0.203 nan 8.230 nan 0.000 0.504 177 S N 5.041 120.739 115.700 -0.003 0.000 2.707 177 S HA 0.654 5.123 4.470 -0.001 0.000 0.312 177 S C -0.767 173.876 174.600 0.072 0.000 1.116 177 S CA -0.754 57.474 58.200 0.047 0.000 1.078 177 S CB 0.190 63.450 63.200 0.100 0.000 0.997 177 S HN 0.460 nan 8.310 nan 0.000 0.477 178 I N 6.245 126.800 120.570 -0.024 0.000 2.315 178 I HA 0.395 4.564 4.170 -0.001 0.000 0.291 178 I C 0.686 176.812 176.117 0.014 0.000 1.006 178 I CA -0.521 60.713 61.300 -0.110 0.000 1.265 178 I CB 0.885 38.736 38.000 -0.249 0.000 1.387 178 I HN 0.789 nan 8.210 nan 0.000 0.475 179 W N 4.334 125.585 121.300 -0.082 0.000 2.926 179 W HA 0.497 5.156 4.660 -0.002 0.000 0.419 179 W C -0.421 176.079 176.519 -0.032 0.000 0.993 179 W CA -0.301 57.009 57.345 -0.059 0.000 2.025 179 W CB -0.056 29.345 29.460 -0.098 0.000 1.152 179 W HN 0.347 nan 8.180 nan 0.000 0.659 180 E N 1.045 121.121 120.200 -0.206 0.000 2.256 180 E HA 0.104 4.454 4.350 -0.001 0.000 0.268 180 E C 1.122 177.645 176.600 -0.130 0.000 0.877 180 E CA 0.002 56.302 56.400 -0.166 0.000 0.757 180 E CB 2.435 31.931 29.700 -0.340 0.000 1.183 180 E HN -0.025 nan 8.360 nan 0.000 0.418 181 S N 1.622 117.288 115.700 -0.056 0.000 2.387 181 S HA -0.184 4.285 4.470 -0.001 0.000 0.230 181 S C 1.737 176.262 174.600 -0.125 0.000 1.035 181 S CA 1.603 59.769 58.200 -0.057 0.000 1.014 181 S CB -0.234 62.971 63.200 0.009 0.000 0.836 181 S HN 0.583 nan 8.310 nan 0.000 0.466 182 G N 1.184 109.875 108.800 -0.182 0.000 2.402 182 G HA2 0.167 4.126 3.960 -0.001 0.000 0.216 182 G HA3 0.167 4.126 3.960 -0.001 0.000 0.216 182 G C 1.636 176.379 174.900 -0.262 0.000 1.162 182 G CA 0.662 45.602 45.100 -0.267 0.000 0.777 182 G HN 0.831 nan 8.290 nan 0.000 0.539 183 A N 0.255 122.922 122.820 -0.254 0.000 2.067 183 A HA 0.258 4.577 4.320 -0.001 0.000 0.217 183 A C 2.295 179.777 177.584 -0.169 0.000 1.156 183 A CA 0.590 52.490 52.037 -0.228 0.000 0.683 183 A CB -0.202 18.618 19.000 -0.299 0.000 0.808 183 A HN 0.378 nan 8.150 nan 0.000 0.455 184 I N -0.244 120.231 120.570 -0.158 0.000 2.286 184 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 184 I C 2.240 178.293 176.117 -0.105 0.000 1.104 184 I CA 0.839 62.071 61.300 -0.113 0.000 1.397 184 I CB -0.265 37.672 38.000 -0.105 0.000 1.072 184 I HN 0.290 nan 8.210 nan 0.000 0.417 185 L N 0.256 121.394 121.223 -0.142 0.000 2.017 185 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 185 L C 2.581 179.312 176.870 -0.231 0.000 1.073 185 L CA 1.456 56.198 54.840 -0.165 0.000 0.745 185 L CB -0.748 41.218 42.059 -0.154 0.000 0.894 185 L HN 0.272 nan 8.230 nan 0.000 0.432 186 L N -0.855 120.216 121.223 -0.254 0.000 2.042 186 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 186 L C 2.786 179.490 176.870 -0.275 0.000 1.076 186 L CA 1.320 55.943 54.840 -0.362 0.000 0.749 186 L CB -0.909 40.999 42.059 -0.250 0.000 0.893 186 L HN 0.422 nan 8.230 nan 0.000 0.432 187 H N 0.650 119.587 119.070 -0.222 0.000 2.387 187 H HA -0.138 4.417 4.556 -0.001 0.000 0.299 187 H C 2.277 177.520 175.328 -0.142 0.000 1.090 187 H CA 1.535 57.490 56.048 -0.156 0.000 1.332 187 H CB 0.216 29.901 29.762 -0.129 0.000 1.386 187 H HN 0.289 nan 8.280 nan 0.000 0.516 188 L N 0.703 121.824 121.223 -0.170 0.000 2.005 188 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 188 L C 3.034 179.890 176.870 -0.023 0.000 1.072 188 L CA 1.320 56.083 54.840 -0.129 0.000 0.744 188 L CB -0.543 41.469 42.059 -0.077 0.000 0.895 188 L HN 0.207 nan 8.230 nan 0.000 0.433 189 V N -3.250 116.548 119.914 -0.195 0.000 2.626 189 V HA -0.170 3.950 4.120 -0.001 0.000 0.252 189 V C 2.051 178.040 176.094 -0.174 0.000 1.067 189 V CA 1.679 63.848 62.300 -0.220 0.000 1.081 189 V CB -0.795 30.698 31.823 -0.550 0.000 0.686 189 V HN 0.436 nan 8.190 nan 0.000 0.468 190 N N 1.077 119.612 118.700 -0.275 0.000 2.109 190 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 190 N C 1.928 177.473 175.510 0.059 0.000 1.034 190 N CA 1.931 54.952 53.050 -0.049 0.000 0.846 190 N CB -0.150 38.273 38.487 -0.105 0.000 1.010 190 N HN 0.585 nan 8.380 nan 0.000 0.425 191 K N 0.259 120.621 120.400 -0.064 0.000 2.009 191 K HA -0.212 4.108 4.320 -0.001 0.000 0.210 191 K C 2.175 178.896 176.600 0.201 0.000 1.049 191 K CA 1.269 57.556 56.287 -0.001 0.000 0.929 191 K CB -0.336 32.082 32.500 -0.137 0.000 0.714 191 K HN 0.114 nan 8.250 nan 0.000 0.440 192 Y N 0.063 120.499 120.300 0.227 0.000 2.128 192 Y HA -0.333 4.217 4.550 -0.000 0.000 0.284 192 Y C 2.171 178.174 175.900 0.171 0.000 1.154 192 Y CA 2.091 60.306 58.100 0.191 0.000 1.149 192 Y CB -0.599 37.904 38.460 0.072 0.000 0.976 192 Y HN 0.248 nan 8.280 nan 0.000 0.505 193 Y N 2.019 122.385 120.300 0.109 0.000 2.145 193 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 193 Y C 2.459 178.352 175.900 -0.010 0.000 1.145 193 Y CA 2.371 60.515 58.100 0.073 0.000 1.148 193 Y CB -0.692 37.925 38.460 0.262 0.000 0.981 193 Y HN 0.328 nan 8.280 nan 0.000 0.507 194 K N -0.190 120.134 120.400 -0.126 0.000 2.211 194 K HA -0.153 4.167 4.320 -0.001 0.000 0.203 194 K C 1.587 178.065 176.600 -0.204 0.000 1.050 194 K CA 1.913 58.057 56.287 -0.239 0.000 0.945 194 K CB -0.364 32.083 32.500 -0.089 0.000 0.732 194 K HN 0.432 nan 8.250 nan 0.000 0.451 195 E N 0.620 120.720 120.200 -0.166 0.000 2.086 195 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 195 E C 1.931 178.397 176.600 -0.224 0.000 0.975 195 E CA 1.682 57.987 56.400 -0.158 0.000 0.813 195 E CB 0.181 29.819 29.700 -0.102 0.000 0.768 195 E HN 0.636 nan 8.360 nan 0.000 0.457 196 T N -3.708 110.634 114.554 -0.352 0.000 3.000 196 T HA 0.281 4.630 4.350 -0.001 0.000 0.248 196 T C 1.617 176.206 174.700 -0.185 0.000 1.034 196 T CA 0.613 62.524 62.100 -0.314 0.000 1.060 196 T CB 0.849 69.389 68.868 -0.547 0.000 0.983 196 T HN 0.269 nan 8.240 nan 0.000 0.482 197 G N 1.582 110.267 108.800 -0.191 0.000 2.175 197 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.244 197 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.244 197 G C -0.103 174.919 174.900 0.203 0.000 0.982 197 G CA 0.044 45.082 45.100 -0.102 0.000 0.641 197 G HN 0.886 nan 8.290 nan 0.000 0.527 198 N N 0.955 119.797 118.700 0.237 0.000 2.476 198 N HA 0.553 5.292 4.740 -0.001 0.000 0.257 198 N C -2.220 173.550 175.510 0.433 0.000 0.970 198 N CA -2.215 51.016 53.050 0.302 0.000 0.938 198 N CB 2.066 40.687 38.487 0.225 0.000 1.144 198 N HN 0.015 nan 8.380 nan 0.000 0.500 199 P HA 0.061 nan 4.420 nan 0.000 0.231 199 P C -0.227 177.181 177.300 0.179 0.000 1.756 199 P CA -0.044 63.131 63.100 0.124 0.000 0.990 199 P CB -0.102 31.421 31.700 -0.296 0.000 1.973 200 L N 2.627 123.994 121.223 0.240 0.000 2.559 200 L HA -0.021 4.318 4.340 -0.001 0.000 0.274 200 L C 1.529 178.405 176.870 0.011 0.000 1.205 200 L CA 0.174 55.036 54.840 0.037 0.000 0.907 200 L CB -0.141 41.800 42.059 -0.196 0.000 1.153 200 L HN 0.296 nan 8.230 nan 0.000 0.490 201 L N 2.963 124.163 121.223 -0.037 0.000 4.555 201 L HA -0.317 4.023 4.340 -0.001 0.000 0.431 201 L C 0.297 177.261 176.870 0.157 0.000 1.136 201 L CA 0.842 55.666 54.840 -0.027 0.000 0.972 201 L CB -1.685 40.319 42.059 -0.091 0.000 1.999 201 L HN 0.742 nan 8.230 nan 0.000 0.900 202 W N -1.150 120.095 121.300 -0.091 0.000 4.144 202 W HA 0.638 5.297 4.660 -0.001 0.000 0.424 202 W C -0.275 176.181 176.519 -0.106 0.000 1.350 202 W CA 0.052 57.348 57.345 -0.081 0.000 0.963 202 W CB 1.663 31.073 29.460 -0.082 0.000 2.002 202 W HN -0.189 nan 8.180 nan 0.000 0.639 203 S N -0.071 115.250 115.700 -0.632 0.000 2.558 203 S HA 0.123 4.592 4.470 -0.001 0.000 0.277 203 S C -0.755 173.288 174.600 -0.929 0.000 1.143 203 S CA -0.053 57.757 58.200 -0.651 0.000 0.865 203 S CB 1.155 64.038 63.200 -0.528 0.000 1.102 203 S HN 0.498 nan 8.310 nan 0.000 0.454 204 D N 1.177 121.222 120.400 -0.592 0.000 2.349 204 D HA 0.179 4.818 4.640 -0.001 0.000 0.214 204 D C 0.062 176.184 176.300 -0.297 0.000 1.063 204 D CA -0.123 53.571 54.000 -0.509 0.000 0.847 204 D CB 0.162 40.783 40.800 -0.298 0.000 0.933 204 D HN 0.388 nan 8.370 nan 0.000 0.513 205 D N 0.017 120.236 120.400 -0.302 0.000 2.232 205 D HA 0.087 4.726 4.640 -0.001 0.000 0.242 205 D C 0.951 177.115 176.300 -0.227 0.000 1.093 205 D CA -0.698 53.184 54.000 -0.198 0.000 0.845 205 D CB 1.304 42.014 40.800 -0.150 0.000 1.124 205 D HN -0.062 nan 8.370 nan 0.000 0.467 206 L N 4.878 126.012 121.223 -0.148 0.000 2.043 206 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 206 L C 2.007 178.812 176.870 -0.108 0.000 1.075 206 L CA 2.435 57.203 54.840 -0.121 0.000 0.752 206 L CB -0.791 41.234 42.059 -0.057 0.000 0.891 206 L HN 0.631 nan 8.230 nan 0.000 0.432 207 A N -1.102 121.666 122.820 -0.086 0.000 1.933 207 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 207 A C 1.994 179.537 177.584 -0.068 0.000 1.175 207 A CA 1.937 53.937 52.037 -0.061 0.000 0.628 207 A CB -0.739 18.233 19.000 -0.046 0.000 0.814 207 A HN 0.532 nan 8.150 nan 0.000 0.444 208 D N -0.630 119.703 120.400 -0.113 0.000 2.149 208 D HA -0.092 4.547 4.640 -0.001 0.000 0.201 208 D C 2.183 178.392 176.300 -0.153 0.000 0.972 208 D CA 1.146 55.078 54.000 -0.113 0.000 0.835 208 D CB -0.388 40.317 40.800 -0.159 0.000 0.966 208 D HN 0.596 nan 8.370 nan 0.000 0.476 209 Q N 0.105 119.723 119.800 -0.303 0.000 2.170 209 Q HA -0.062 4.277 4.340 -0.001 0.000 0.203 209 Q C 2.083 178.079 176.000 -0.007 0.000 0.976 209 Q CA 1.106 56.683 55.803 -0.378 0.000 0.858 209 Q CB 0.049 28.478 28.738 -0.516 0.000 0.907 209 Q HN 0.093 nan 8.270 nan 0.000 0.433 210 S N 0.152 115.851 115.700 -0.003 0.000 2.436 210 S HA -0.081 4.388 4.470 -0.001 0.000 0.228 210 S C 1.747 176.390 174.600 0.072 0.000 1.014 210 S CA 0.602 58.834 58.200 0.054 0.000 0.950 210 S CB 0.075 63.283 63.200 0.013 0.000 0.784 210 S HN 0.300 nan 8.310 nan 0.000 0.504 211 Q N 1.051 120.893 119.800 0.070 0.000 2.083 211 Q HA 0.133 4.472 4.340 -0.001 0.000 0.198 211 Q C 2.175 178.329 176.000 0.256 0.000 0.969 211 Q CA 0.873 56.746 55.803 0.115 0.000 0.838 211 Q CB -0.563 28.259 28.738 0.141 0.000 0.900 211 Q HN 0.514 nan 8.270 nan 0.000 0.436 212 I N 1.334 122.069 120.570 0.275 0.000 2.163 212 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 212 I C 1.876 178.226 176.117 0.388 0.000 1.085 212 I CA 1.297 62.825 61.300 0.381 0.000 1.347 212 I CB -0.388 37.844 38.000 0.385 0.000 1.044 212 I HN 0.302 nan 8.210 nan 0.000 0.408 213 N N 0.487 119.395 118.700 0.346 0.000 2.149 213 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 213 N C 1.955 177.698 175.510 0.388 0.000 1.019 213 N CA 1.062 54.331 53.050 0.364 0.000 0.857 213 N CB -0.172 38.545 38.487 0.383 0.000 0.997 213 N HN 0.370 nan 8.380 nan 0.000 0.426 214 A N 0.854 123.807 122.820 0.222 0.000 1.865 214 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 214 A C 1.778 179.432 177.584 0.117 0.000 1.191 214 A CA 1.252 53.326 52.037 0.061 0.000 0.623 214 A CB -1.182 17.699 19.000 -0.198 0.000 0.826 214 A HN 0.452 nan 8.150 nan 0.000 0.444 215 W N -0.761 120.695 121.300 0.260 0.000 2.363 215 W HA -0.100 4.560 4.660 -0.000 0.000 0.296 215 W C 2.042 178.762 176.519 0.334 0.000 1.212 215 W CA 0.887 58.448 57.345 0.360 0.000 1.260 215 W CB -0.323 29.344 29.460 0.345 0.000 1.131 215 W HN 0.383 nan 8.180 nan 0.000 0.530 216 L N -0.953 120.521 121.223 0.419 0.000 2.093 216 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 216 L C 1.961 178.831 176.870 0.001 0.000 1.085 216 L CA 1.826 56.749 54.840 0.138 0.000 0.755 216 L CB -1.046 41.033 42.059 0.034 0.000 0.904 216 L HN -0.058 nan 8.230 nan 0.000 0.435 217 F N -1.806 118.212 119.950 0.113 0.000 2.163 217 F HA -0.182 4.344 4.527 -0.000 0.000 0.297 217 F C 2.252 178.117 175.800 0.108 0.000 1.094 217 F CA 1.566 59.607 58.000 0.068 0.000 1.290 217 F CB -0.553 38.480 39.000 0.055 0.000 1.017 217 F HN 0.148 nan 8.300 nan 0.000 0.483 218 F N 1.161 121.223 119.950 0.187 0.000 2.120 218 F HA -0.272 4.255 4.527 -0.001 0.000 0.300 218 F C 2.598 178.443 175.800 0.075 0.000 1.095 218 F CA 1.850 59.926 58.000 0.127 0.000 1.249 218 F CB -0.836 38.247 39.000 0.138 0.000 0.995 218 F HN -0.022 nan 8.300 nan 0.000 0.480 219 Q N 0.250 119.965 119.800 -0.142 0.000 2.079 219 Q HA -0.156 4.183 4.340 -0.001 0.000 0.200 219 Q C 2.178 177.925 176.000 -0.421 0.000 0.974 219 Q CA 2.522 57.965 55.803 -0.601 0.000 0.840 219 Q CB -0.599 27.429 28.738 -1.184 0.000 0.898 219 Q HN 0.590 nan 8.270 nan 0.000 0.430 220 T N -2.438 111.952 114.554 -0.273 0.000 2.985 220 T HA 0.062 4.411 4.350 -0.001 0.000 0.266 220 T C 1.833 176.444 174.700 -0.147 0.000 1.076 220 T CA 1.322 63.285 62.100 -0.228 0.000 1.135 220 T CB -0.016 68.726 68.868 -0.209 0.000 0.890 220 T HN 0.124 nan 8.240 nan 0.000 0.480 221 S N 0.283 115.951 115.700 -0.054 0.000 2.514 221 S HA 0.386 4.856 4.470 -0.001 0.000 0.223 221 S C 2.060 176.658 174.600 -0.005 0.000 1.046 221 S CA 0.142 58.349 58.200 0.011 0.000 0.914 221 S CB 0.251 63.530 63.200 0.133 0.000 0.807 221 S HN 0.670 nan 8.310 nan 0.000 0.497 222 G N -0.080 108.694 108.800 -0.044 0.000 2.781 222 G HA2 0.080 4.039 3.960 -0.001 0.000 0.208 222 G HA3 0.080 4.039 3.960 -0.001 0.000 0.208 222 G C 0.961 175.750 174.900 -0.185 0.000 1.099 222 G CA -0.051 45.020 45.100 -0.048 0.000 0.776 222 G HN 0.458 nan 8.290 nan 0.000 0.532 223 H N 0.686 119.482 119.070 -0.456 0.000 2.300 223 H HA 0.239 4.794 4.556 -0.002 0.000 0.322 223 H C 2.792 177.832 175.328 -0.479 0.000 1.088 223 H CA 1.010 56.782 56.048 -0.460 0.000 1.532 223 H CB 0.018 29.429 29.762 -0.585 0.000 1.488 223 H HN 0.164 nan 8.280 nan 0.000 0.607 224 A N 1.777 124.224 122.820 -0.622 0.000 1.884 224 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 224 A C -0.226 176.925 177.584 -0.723 0.000 1.197 224 A CA 2.156 53.483 52.037 -1.184 0.000 0.637 224 A CB -1.618 16.701 19.000 -1.135 0.000 0.827 224 A HN 0.443 nan 8.150 nan 0.000 0.450 225 P HA -0.144 nan 4.420 nan 0.000 0.216 225 P C 1.661 178.894 177.300 -0.112 0.000 1.153 225 P CA 1.224 64.214 63.100 -0.183 0.000 0.848 225 P CB -0.138 31.505 31.700 -0.096 0.000 0.787 226 M N -1.512 118.041 119.600 -0.079 0.000 2.175 226 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 226 M C 2.170 178.505 176.300 0.058 0.000 1.063 226 M CA 1.557 56.899 55.300 0.071 0.000 1.119 226 M CB -1.408 31.251 32.600 0.099 0.000 1.377 226 M HN 0.001 nan 8.290 nan 0.000 0.415 227 I N -0.287 120.255 120.570 -0.047 0.000 2.394 227 I HA -0.155 4.014 4.170 -0.001 0.000 0.251 227 I C 2.516 178.726 176.117 0.155 0.000 1.136 227 I CA 1.098 62.443 61.300 0.074 0.000 1.425 227 I CB -0.794 37.262 38.000 0.093 0.000 1.079 227 I HN 0.313 nan 8.210 nan 0.000 0.425 228 G N 0.200 109.048 108.800 0.080 0.000 2.408 228 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 228 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 228 G C 1.563 176.492 174.900 0.048 0.000 1.150 228 G CA 0.353 45.526 45.100 0.121 0.000 0.776 228 G HN 0.274 nan 8.290 nan 0.000 0.542 229 Q N 0.612 120.360 119.800 -0.087 0.000 2.123 229 Q HA 0.144 4.483 4.340 -0.001 0.000 0.199 229 Q C 2.844 178.793 176.000 -0.085 0.000 0.966 229 Q CA 1.209 56.838 55.803 -0.290 0.000 0.845 229 Q CB -0.780 27.382 28.738 -0.961 0.000 0.907 229 Q HN 0.437 nan 8.270 nan 0.000 0.439 230 A N 1.002 123.870 122.820 0.079 0.000 1.898 230 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 230 A C 2.267 179.971 177.584 0.200 0.000 1.181 230 A CA 0.969 53.140 52.037 0.224 0.000 0.620 230 A CB -0.724 18.419 19.000 0.239 0.000 0.819 230 A HN 0.294 nan 8.150 nan 0.000 0.442 231 L N -1.503 119.861 121.223 0.235 0.000 2.046 231 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 231 L C 2.651 179.711 176.870 0.317 0.000 1.077 231 L CA 1.836 56.874 54.840 0.330 0.000 0.747 231 L CB -0.633 41.662 42.059 0.393 0.000 0.896 231 L HN 0.665 nan 8.230 nan 0.000 0.432 232 H N -0.189 118.988 119.070 0.179 0.000 2.290 232 H HA -0.215 4.340 4.556 -0.001 0.000 0.298 232 H C 1.970 177.247 175.328 -0.086 0.000 1.087 232 H CA 2.063 58.163 56.048 0.087 0.000 1.291 232 H CB -0.260 29.364 29.762 -0.230 0.000 1.369 232 H HN 0.193 nan 8.280 nan 0.000 0.492 233 F N -0.521 119.388 119.950 -0.069 0.000 2.407 233 F HA 0.003 4.529 4.527 -0.001 0.000 0.299 233 F C 2.630 178.336 175.800 -0.156 0.000 1.097 233 F CA 0.839 58.764 58.000 -0.125 0.000 1.422 233 F CB 0.019 39.003 39.000 -0.026 0.000 1.067 233 F HN 0.095 nan 8.300 nan 0.000 0.539 234 R N -0.510 119.949 120.500 -0.067 0.000 2.093 234 R HA -0.081 4.259 4.340 -0.001 0.000 0.224 234 R C 0.795 176.701 176.300 -0.657 0.000 1.101 234 R CA 1.846 57.717 56.100 -0.382 0.000 0.979 234 R CB -0.468 29.512 30.300 -0.533 0.000 0.877 234 R HN 0.342 nan 8.270 nan 0.000 0.441 235 Y N -3.182 116.892 120.300 -0.377 0.000 2.448 235 Y HA 0.300 4.850 4.550 0.000 0.000 0.257 235 Y C 0.491 175.856 175.900 -0.892 0.000 1.089 235 Y CA -0.420 57.253 58.100 -0.712 0.000 1.245 235 Y CB 0.675 38.470 38.460 -1.107 0.000 1.282 235 Y HN -0.085 nan 8.280 nan 0.000 0.529 236 F N -2.127 117.767 119.950 -0.093 0.000 2.767 236 F HA 0.219 4.745 4.527 -0.002 0.000 0.323 236 F C 1.108 176.717 175.800 -0.319 0.000 1.091 236 F CA -0.416 57.481 58.000 -0.172 0.000 1.192 236 F CB 0.099 39.051 39.000 -0.080 0.000 1.056 236 F HN -0.004 nan 8.300 nan 0.000 0.571 237 H N 0.881 119.627 119.070 -0.539 0.000 2.745 237 H HA 0.001 4.556 4.556 -0.001 0.000 0.373 237 H C 1.452 176.738 175.328 -0.070 0.000 1.226 237 H CA 0.540 56.352 56.048 -0.393 0.000 1.435 237 H CB 1.372 30.923 29.762 -0.353 0.000 1.461 237 H HN 0.179 nan 8.280 nan 0.000 0.616 238 S N 1.435 116.825 115.700 -0.517 0.000 2.474 238 S HA -0.098 4.372 4.470 -0.001 0.000 0.235 238 S C 0.532 175.008 174.600 -0.207 0.000 0.997 238 S CA 0.747 58.761 58.200 -0.309 0.000 0.949 238 S CB -0.010 63.004 63.200 -0.310 0.000 0.766 238 S HN 0.692 nan 8.310 nan 0.000 0.517 239 Q N -0.374 119.308 119.800 -0.197 0.000 2.590 239 Q HA 0.453 4.792 4.340 -0.001 0.000 0.295 239 Q C -1.645 174.420 176.000 0.107 0.000 0.973 239 Q CA -1.198 54.593 55.803 -0.019 0.000 0.768 239 Q CB 1.018 29.754 28.738 -0.003 0.000 1.479 239 Q HN 0.094 nan 8.270 nan 0.000 0.419 240 K N 1.875 122.325 120.400 0.082 0.000 2.284 240 K HA 0.422 4.742 4.320 -0.001 0.000 0.287 240 K C -1.136 175.531 176.600 0.111 0.000 1.081 240 K CA -0.289 56.056 56.287 0.095 0.000 0.910 240 K CB 0.380 32.900 32.500 0.034 0.000 1.088 240 K HN 0.571 nan 8.250 nan 0.000 0.478 241 I N 5.314 125.978 120.570 0.157 0.000 2.428 241 I HA 0.171 4.340 4.170 -0.001 0.000 0.279 241 I C 0.970 177.091 176.117 0.006 0.000 1.040 241 I CA -0.517 60.828 61.300 0.075 0.000 1.171 241 I CB 1.554 39.587 38.000 0.054 0.000 1.312 241 I HN 0.769 nan 8.210 nan 0.000 0.470 242 A N 4.196 127.015 122.820 -0.003 0.000 1.883 242 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 242 A C 2.421 179.979 177.584 -0.043 0.000 1.186 242 A CA 2.396 54.422 52.037 -0.018 0.000 0.624 242 A CB -0.611 18.380 19.000 -0.015 0.000 0.822 242 A HN 0.741 nan 8.150 nan 0.000 0.444 243 S N 0.298 115.961 115.700 -0.061 0.000 2.400 243 S HA -0.055 4.414 4.470 -0.001 0.000 0.232 243 S C 2.032 176.550 174.600 -0.135 0.000 1.025 243 S CA 1.498 59.647 58.200 -0.085 0.000 0.993 243 S CB -0.732 62.419 63.200 -0.080 0.000 0.808 243 S HN 0.957 nan 8.310 nan 0.000 0.478 244 A N 1.435 124.129 122.820 -0.211 0.000 1.898 244 A HA 0.126 4.446 4.320 -0.001 0.000 0.216 244 A C 2.409 179.965 177.584 -0.046 0.000 1.181 244 A CA 1.439 53.268 52.037 -0.347 0.000 0.620 244 A CB -0.977 17.359 19.000 -1.105 0.000 0.819 244 A HN 0.443 nan 8.150 nan 0.000 0.442 245 V N 0.264 120.181 119.914 0.004 0.000 2.427 245 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 245 V C 2.528 178.666 176.094 0.073 0.000 1.051 245 V CA 2.183 64.546 62.300 0.105 0.000 1.048 245 V CB -0.668 31.182 31.823 0.045 0.000 0.666 245 V HN 0.778 nan 8.190 nan 0.000 0.456 246 E N 0.707 120.909 120.200 0.004 0.000 2.072 246 E HA -0.274 4.076 4.350 -0.001 0.000 0.191 246 E C 2.429 179.003 176.600 -0.043 0.000 0.985 246 E CA 1.424 57.816 56.400 -0.013 0.000 0.801 246 E CB -0.106 29.575 29.700 -0.033 0.000 0.750 246 E HN 0.534 nan 8.360 nan 0.000 0.452 247 R N -0.503 119.922 120.500 -0.124 0.000 2.097 247 R HA -0.211 4.129 4.340 -0.001 0.000 0.236 247 R C 2.182 178.287 176.300 -0.325 0.000 1.135 247 R CA 2.172 58.098 56.100 -0.290 0.000 0.934 247 R CB -0.502 29.487 30.300 -0.517 0.000 0.846 247 R HN 0.268 nan 8.270 nan 0.000 0.431 248 Y N 0.126 120.440 120.300 0.022 0.000 2.314 248 Y HA -0.041 4.508 4.550 -0.001 0.000 0.293 248 Y C 2.591 178.532 175.900 0.069 0.000 1.129 248 Y CA 1.466 59.602 58.100 0.060 0.000 1.201 248 Y CB -0.249 38.273 38.460 0.104 0.000 0.999 248 Y HN 0.134 nan 8.280 nan 0.000 0.541 249 T N -0.386 114.275 114.554 0.179 0.000 2.867 249 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 249 T C 1.130 175.896 174.700 0.111 0.000 1.057 249 T CA 1.607 63.789 62.100 0.136 0.000 1.136 249 T CB -0.265 68.662 68.868 0.098 0.000 0.874 249 T HN 0.291 nan 8.240 nan 0.000 0.466 250 D N 0.742 121.184 120.400 0.070 0.000 2.103 250 D HA -0.042 4.597 4.640 -0.001 0.000 0.199 250 D C 2.231 178.584 176.300 0.088 0.000 0.978 250 D CA 0.845 54.883 54.000 0.064 0.000 0.829 250 D CB -0.296 40.512 40.800 0.014 0.000 0.981 250 D HN 0.295 nan 8.370 nan 0.000 0.464 251 E N 0.536 120.774 120.200 0.064 0.000 2.153 251 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 251 E C 1.934 178.622 176.600 0.146 0.000 0.988 251 E CA 0.576 57.030 56.400 0.090 0.000 0.811 251 E CB -0.162 29.575 29.700 0.061 0.000 0.746 251 E HN 0.035 nan 8.360 nan 0.000 0.466 252 V N 0.528 120.539 119.914 0.162 0.000 2.307 252 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 252 V C 2.439 178.701 176.094 0.281 0.000 1.045 252 V CA 2.122 64.543 62.300 0.202 0.000 1.024 252 V CB -0.437 31.492 31.823 0.175 0.000 0.651 252 V HN 0.237 nan 8.190 nan 0.000 0.449 253 R N -0.425 120.215 120.500 0.234 0.000 2.096 253 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 253 R C 2.533 179.024 176.300 0.319 0.000 1.127 253 R CA 1.557 57.843 56.100 0.309 0.000 0.968 253 R CB -0.381 30.103 30.300 0.306 0.000 0.861 253 R HN 0.443 nan 8.270 nan 0.000 0.440 254 R N 1.083 121.729 120.500 0.243 0.000 2.082 254 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 254 R C 2.240 178.690 176.300 0.251 0.000 1.136 254 R CA 2.121 58.355 56.100 0.223 0.000 0.935 254 R CB -0.426 29.974 30.300 0.167 0.000 0.842 254 R HN 0.253 nan 8.270 nan 0.000 0.430 255 V N -1.350 118.721 119.914 0.263 0.000 2.720 255 V HA -0.168 3.952 4.120 -0.001 0.000 0.256 255 V C 1.696 177.928 176.094 0.231 0.000 1.082 255 V CA 1.351 63.849 62.300 0.331 0.000 1.101 255 V CB -0.918 31.032 31.823 0.212 0.000 0.693 255 V HN 0.297 nan 8.190 nan 0.000 0.479 256 Y N 2.328 122.639 120.300 0.018 0.000 2.337 256 Y HA 0.236 4.786 4.550 -0.001 0.000 0.293 256 Y C 2.715 178.451 175.900 -0.275 0.000 1.123 256 Y CA 1.521 59.445 58.100 -0.293 0.000 1.201 256 Y CB -0.721 37.190 38.460 -0.915 0.000 1.011 256 Y HN 0.340 nan 8.280 nan 0.000 0.545 257 G N -0.831 108.060 108.800 0.152 0.000 2.432 257 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.219 257 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.219 257 G C 1.750 176.772 174.900 0.204 0.000 1.135 257 G CA 1.257 46.557 45.100 0.333 0.000 0.767 257 G HN 0.271 nan 8.290 nan 0.000 0.550 258 V N 0.460 120.492 119.914 0.197 0.000 2.295 258 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 258 V C 3.012 179.208 176.094 0.169 0.000 1.049 258 V CA 1.536 63.949 62.300 0.189 0.000 1.024 258 V CB -0.319 31.653 31.823 0.249 0.000 0.648 258 V HN 0.259 nan 8.190 nan 0.000 0.447 259 V N -0.033 119.942 119.914 0.103 0.000 2.307 259 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 259 V C 2.521 178.454 176.094 -0.267 0.000 1.045 259 V CA 2.201 64.377 62.300 -0.207 0.000 1.024 259 V CB -0.642 30.882 31.823 -0.499 0.000 0.651 259 V HN 0.620 nan 8.190 nan 0.000 0.449 260 E N 0.390 120.534 120.200 -0.093 0.000 2.070 260 E HA -0.302 4.047 4.350 -0.001 0.000 0.197 260 E C 2.201 178.792 176.600 -0.014 0.000 1.004 260 E CA 2.363 58.772 56.400 0.014 0.000 0.805 260 E CB -0.442 29.440 29.700 0.303 0.000 0.744 260 E HN 0.525 nan 8.360 nan 0.000 0.451 261 M N -0.433 119.190 119.600 0.038 0.000 2.086 261 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 261 M C 2.150 178.440 176.300 -0.016 0.000 1.067 261 M CA 2.077 57.395 55.300 0.031 0.000 1.116 261 M CB -0.200 32.438 32.600 0.064 0.000 1.348 261 M HN 0.233 nan 8.290 nan 0.000 0.407 262 A N 0.782 123.587 122.820 -0.025 0.000 1.883 262 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 262 A C 2.022 179.500 177.584 -0.178 0.000 1.186 262 A CA 1.666 53.680 52.037 -0.038 0.000 0.624 262 A CB -1.104 17.921 19.000 0.042 0.000 0.822 262 A HN 0.615 nan 8.150 nan 0.000 0.444 263 L N -0.875 120.153 121.223 -0.325 0.000 2.083 263 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 263 L C 3.091 179.826 176.870 -0.225 0.000 1.083 263 L CA 0.947 55.560 54.840 -0.379 0.000 0.752 263 L CB -0.548 41.193 42.059 -0.529 0.000 0.899 263 L HN 0.467 nan 8.230 nan 0.000 0.433 264 A N -0.134 122.596 122.820 -0.149 0.000 1.902 264 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 264 A C 2.177 179.716 177.584 -0.074 0.000 1.181 264 A CA 1.623 53.603 52.037 -0.095 0.000 0.623 264 A CB -0.417 18.563 19.000 -0.034 0.000 0.818 264 A HN 0.424 nan 8.150 nan 0.000 0.443 265 E N -0.628 119.538 120.200 -0.057 0.000 2.077 265 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 265 E C 2.235 178.807 176.600 -0.047 0.000 0.989 265 E CA 0.923 57.302 56.400 -0.034 0.000 0.800 265 E CB -0.133 29.559 29.700 -0.013 0.000 0.746 265 E HN 0.378 nan 8.360 nan 0.000 0.452 266 R N 0.545 120.999 120.500 -0.076 0.000 2.148 266 R HA -0.096 4.244 4.340 -0.001 0.000 0.227 266 R C 2.214 178.466 176.300 -0.080 0.000 1.103 266 R CA 0.810 56.866 56.100 -0.074 0.000 0.983 266 R CB -0.428 29.806 30.300 -0.110 0.000 0.874 266 R HN 0.080 nan 8.270 nan 0.000 0.451 267 R N 1.467 121.902 120.500 -0.107 0.000 2.061 267 R HA -0.114 4.225 4.340 -0.001 0.000 0.230 267 R C 2.140 178.400 176.300 -0.067 0.000 1.140 267 R CA 1.833 57.860 56.100 -0.122 0.000 0.940 267 R CB -0.306 29.880 30.300 -0.190 0.000 0.839 267 R HN 0.273 nan 8.270 nan 0.000 0.429 268 E N -0.484 119.693 120.200 -0.039 0.000 2.110 268 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 268 E C 1.691 178.282 176.600 -0.014 0.000 0.988 268 E CA 1.106 57.505 56.400 -0.002 0.000 0.804 268 E CB -0.116 29.590 29.700 0.010 0.000 0.745 268 E HN 0.477 nan 8.360 nan 0.000 0.458 269 A N 1.339 124.144 122.820 -0.026 0.000 1.828 269 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 269 A C 2.224 179.779 177.584 -0.048 0.000 1.203 269 A CA 1.431 53.450 52.037 -0.029 0.000 0.614 269 A CB -0.940 18.046 19.000 -0.024 0.000 0.844 269 A HN 0.297 nan 8.150 nan 0.000 0.445 270 L N -0.387 120.803 121.223 -0.054 0.000 2.042 270 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 270 L C 2.549 179.332 176.870 -0.145 0.000 1.076 270 L CA 1.288 56.075 54.840 -0.089 0.000 0.749 270 L CB -0.771 41.259 42.059 -0.049 0.000 0.893 270 L HN 0.261 nan 8.230 nan 0.000 0.432 271 V N -0.597 119.267 119.914 -0.083 0.000 2.343 271 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 271 V C 2.175 178.225 176.094 -0.074 0.000 1.051 271 V CA 1.394 63.659 62.300 -0.059 0.000 1.036 271 V CB -0.379 31.481 31.823 0.063 0.000 0.654 271 V HN 0.421 nan 8.190 nan 0.000 0.451 272 M N -0.178 119.392 119.600 -0.049 0.000 2.752 272 M HA 0.041 4.521 4.480 -0.001 0.000 0.214 272 M C 1.260 177.516 176.300 -0.074 0.000 1.123 272 M CA 0.937 56.212 55.300 -0.041 0.000 1.017 272 M CB -0.850 31.737 32.600 -0.021 0.000 1.785 272 M HN 0.460 nan 8.290 nan 0.000 0.499 273 E N 0.228 120.348 120.200 -0.132 0.000 2.810 273 E HA 0.137 4.486 4.350 -0.001 0.000 0.214 273 E C -0.713 175.751 176.600 -0.227 0.000 0.980 273 E CA 0.029 56.338 56.400 -0.152 0.000 1.159 273 E CB 0.846 30.458 29.700 -0.146 0.000 1.047 273 E HN 0.217 nan 8.360 nan 0.000 0.484 274 L N 0.900 121.971 121.223 -0.254 0.000 2.342 274 L HA 0.253 4.593 4.340 -0.001 0.000 0.272 274 L C -1.432 175.359 176.870 -0.131 0.000 1.398 274 L CA 0.222 54.886 54.840 -0.293 0.000 0.651 274 L CB 0.535 42.190 42.059 -0.673 0.000 0.902 274 L HN 0.008 nan 8.230 nan 0.000 0.525 275 D N -0.739 119.641 120.400 -0.034 0.000 2.738 275 D HA 0.019 4.658 4.640 -0.001 0.000 0.345 275 D C 0.708 177.019 176.300 0.018 0.000 1.465 275 D CA 0.800 54.825 54.000 0.043 0.000 0.935 275 D CB 0.913 41.755 40.800 0.070 0.000 1.543 275 D HN 0.493 nan 8.370 nan 0.000 0.399 293 R N 0.345 120.882 120.500 0.062 0.000 2.117 293 R HA -0.076 4.264 4.340 -0.001 0.000 0.243 293 R C 0.510 176.708 176.300 -0.170 0.000 1.143 293 R CA 1.794 57.810 56.100 -0.141 0.000 0.968 293 R CB -0.641 29.419 30.300 -0.399 0.000 0.863 293 R HN 0.503 nan 8.270 nan 0.000 0.444 294 F N 0.094 120.113 119.950 0.115 0.000 2.695 294 F HA 0.161 4.688 4.527 -0.001 0.000 0.301 294 F C 1.103 177.008 175.800 0.176 0.000 1.182 294 F CA -0.632 57.441 58.000 0.122 0.000 1.412 294 F CB -0.340 38.662 39.000 0.004 0.000 1.056 294 F HN -0.104 nan 8.300 nan 0.000 0.522 295 F N 0.799 120.853 119.950 0.173 0.000 2.699 295 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 295 F C 1.637 177.516 175.800 0.131 0.000 1.154 295 F CA 1.119 59.199 58.000 0.134 0.000 1.457 295 F CB -0.025 39.026 39.000 0.086 0.000 1.106 295 F HN 0.032 nan 8.300 nan 0.000 0.585 296 D N -2.285 118.246 120.400 0.218 0.000 2.500 296 D HA -0.019 4.620 4.640 -0.001 0.000 0.217 296 D C 0.049 176.476 176.300 0.212 0.000 1.159 296 D CA -0.156 53.946 54.000 0.170 0.000 0.828 296 D CB -0.095 40.807 40.800 0.169 0.000 1.039 296 D HN 0.090 nan 8.370 nan 0.000 0.512 297 Y N 2.521 122.880 120.300 0.098 0.000 2.805 297 Y HA 0.129 4.679 4.550 -0.000 0.000 0.337 297 Y C -2.010 173.839 175.900 -0.085 0.000 1.252 297 Y CA -1.482 56.658 58.100 0.066 0.000 1.515 297 Y CB 0.316 38.880 38.460 0.172 0.000 1.305 297 Y HN 0.031 nan 8.280 nan 0.000 0.600 298 P HA 0.063 nan 4.420 nan 0.000 0.267 298 P C -1.107 175.749 177.300 -0.740 0.000 1.205 298 P CA 0.219 62.723 63.100 -0.993 0.000 0.765 298 P CB 1.216 32.157 31.700 -1.265 0.000 0.828 299 V N 3.747 123.182 119.914 -0.798 0.000 2.919 299 V HA 0.549 4.669 4.120 -0.001 0.000 0.316 299 V C -0.433 175.080 176.094 -0.969 0.000 1.077 299 V CA -0.374 61.559 62.300 -0.611 0.000 0.977 299 V CB 1.918 33.536 31.823 -0.341 0.000 1.039 299 V HN 0.648 nan 8.190 nan 0.000 0.441 300 W N 1.068 122.341 121.300 -0.046 0.000 3.062 300 W HA 0.574 5.233 4.660 -0.003 0.000 0.336 300 W C 0.716 177.138 176.519 -0.161 0.000 1.224 300 W CA -0.706 56.623 57.345 -0.026 0.000 1.159 300 W CB 1.564 31.037 29.460 0.022 0.000 1.454 300 W HN 0.319 nan 8.180 nan 0.000 0.569 301 L N 1.467 122.720 121.223 0.051 0.000 2.093 301 L HA 0.003 4.343 4.340 -0.001 0.000 0.208 301 L C 0.633 177.488 176.870 -0.025 0.000 1.085 301 L CA 0.993 55.663 54.840 -0.284 0.000 0.755 301 L CB -0.507 41.138 42.059 -0.691 0.000 0.904 301 L HN 0.271 nan 8.230 nan 0.000 0.435 302 V N -2.274 117.703 119.914 0.106 0.000 2.932 302 V HA 0.659 4.779 4.120 -0.001 0.000 0.307 302 V C 0.343 176.499 176.094 0.103 0.000 1.147 302 V CA -0.072 62.307 62.300 0.132 0.000 0.951 302 V CB 1.507 33.441 31.823 0.185 0.000 1.031 302 V HN 0.362 nan 8.190 nan 0.000 0.426 303 G N 3.441 112.287 108.800 0.076 0.000 2.168 303 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.257 303 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.257 303 G C 0.237 175.181 174.900 0.072 0.000 0.997 303 G CA 0.636 45.763 45.100 0.045 0.000 0.708 303 G HN 1.704 nan 8.290 nan 0.000 0.520 304 D N -0.997 119.485 120.400 0.138 0.000 2.737 304 D HA -0.180 4.459 4.640 -0.001 0.000 0.233 304 D C 0.778 177.218 176.300 0.234 0.000 1.155 304 D CA 2.174 56.308 54.000 0.224 0.000 0.667 304 D CB -0.968 39.924 40.800 0.153 0.000 1.060 304 D HN 1.236 nan 8.370 nan 0.000 0.427 305 K N -1.729 118.714 120.400 0.071 0.000 2.555 305 K HA 0.566 4.885 4.320 -0.001 0.000 0.279 305 K C -0.585 175.566 176.600 -0.748 0.000 0.986 305 K CA -1.068 55.054 56.287 -0.275 0.000 0.880 305 K CB 1.682 34.090 32.500 -0.154 0.000 1.474 305 K HN -0.001 nan 8.250 nan 0.000 0.433 306 L N 2.422 122.946 121.223 -1.166 0.000 2.416 306 L HA 0.248 4.588 4.340 -0.001 0.000 0.272 306 L C -0.537 176.040 176.870 -0.487 0.000 1.161 306 L CA 0.588 54.679 54.840 -1.248 0.000 0.845 306 L CB 0.765 42.126 42.059 -1.165 0.000 1.119 306 L HN 1.054 nan 8.230 nan 0.000 0.464 307 T N 0.864 115.259 114.554 -0.264 0.000 2.841 307 T HA 0.318 4.668 4.350 -0.001 0.000 0.296 307 T C 1.245 175.955 174.700 0.018 0.000 1.166 307 T CA -0.654 61.416 62.100 -0.050 0.000 1.007 307 T CB 1.170 70.082 68.868 0.073 0.000 1.253 307 T HN 0.572 nan 8.240 nan 0.000 0.511 308 I N -0.692 119.915 120.570 0.061 0.000 2.657 308 I HA 0.039 4.208 4.170 -0.001 0.000 0.261 308 I C 2.364 178.564 176.117 0.139 0.000 1.212 308 I CA 1.363 62.694 61.300 0.051 0.000 1.453 308 I CB -0.969 37.033 38.000 0.004 0.000 1.092 308 I HN 0.684 nan 8.210 nan 0.000 0.452 309 A N 2.007 124.963 122.820 0.227 0.000 1.898 309 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 309 A C 2.031 179.915 177.584 0.500 0.000 1.181 309 A CA 1.945 54.204 52.037 0.371 0.000 0.620 309 A CB -0.585 18.649 19.000 0.390 0.000 0.819 309 A HN 0.536 nan 8.150 nan 0.000 0.442 310 D N 0.217 120.859 120.400 0.403 0.000 2.091 310 D HA -0.098 4.541 4.640 -0.001 0.000 0.199 310 D C 2.030 178.464 176.300 0.224 0.000 0.980 310 D CA 1.244 55.562 54.000 0.530 0.000 0.831 310 D CB -0.407 40.733 40.800 0.567 0.000 0.987 310 D HN 0.410 nan 8.370 nan 0.000 0.460 311 L N 1.366 122.650 121.223 0.102 0.000 2.081 311 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 311 L C 2.736 179.650 176.870 0.074 0.000 1.080 311 L CA 1.063 55.914 54.840 0.019 0.000 0.754 311 L CB -0.548 41.500 42.059 -0.018 0.000 0.893 311 L HN -0.019 nan 8.230 nan 0.000 0.433 312 A N 0.005 122.897 122.820 0.121 0.000 1.997 312 A HA -0.243 4.076 4.320 -0.001 0.000 0.221 312 A C 1.934 179.524 177.584 0.009 0.000 1.172 312 A CA 1.955 54.004 52.037 0.020 0.000 0.645 312 A CB -0.803 18.128 19.000 -0.116 0.000 0.813 312 A HN 0.401 nan 8.150 nan 0.000 0.454 313 F N -0.447 119.521 119.950 0.030 0.000 2.512 313 F HA -0.016 4.510 4.527 -0.002 0.000 0.296 313 F C 2.391 178.249 175.800 0.097 0.000 1.110 313 F CA 0.842 58.870 58.000 0.046 0.000 1.446 313 F CB -0.711 38.293 39.000 0.006 0.000 1.092 313 F HN 0.152 nan 8.300 nan 0.000 0.554 314 V N -0.718 119.273 119.914 0.127 0.000 2.324 314 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 314 V C -0.551 175.600 176.094 0.094 0.000 1.060 314 V CA 1.634 63.961 62.300 0.044 0.000 1.042 314 V CB -2.191 29.597 31.823 -0.058 0.000 0.650 314 V HN 0.125 nan 8.190 nan 0.000 0.450 315 P HA -0.040 nan 4.420 nan 0.000 0.217 315 P C 1.247 178.487 177.300 -0.099 0.000 1.151 315 P CA 1.742 64.816 63.100 -0.043 0.000 0.828 315 P CB -0.204 31.456 31.700 -0.067 0.000 0.788 316 W N -0.277 121.122 121.300 0.166 0.000 2.476 316 W HA -0.011 4.649 4.660 0.001 0.000 0.281 316 W C 2.110 178.815 176.519 0.309 0.000 1.230 316 W CA 0.471 57.959 57.345 0.239 0.000 1.287 316 W CB -1.270 28.408 29.460 0.363 0.000 1.108 316 W HN -0.091 nan 8.180 nan 0.000 0.567 317 N N 0.423 119.440 118.700 0.528 0.000 2.149 317 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 317 N C 0.844 176.513 175.510 0.266 0.000 1.019 317 N CA 1.498 54.837 53.050 0.482 0.000 0.857 317 N CB -0.922 37.798 38.487 0.388 0.000 0.997 317 N HN 0.437 nan 8.380 nan 0.000 0.426 318 N N -0.257 118.535 118.700 0.153 0.000 2.521 318 N HA -0.000 4.739 4.740 -0.001 0.000 0.188 318 N C 1.081 176.612 175.510 0.035 0.000 1.146 318 N CA -0.024 53.064 53.050 0.063 0.000 0.893 318 N CB 0.465 38.944 38.487 -0.013 0.000 0.975 318 N HN 0.014 nan 8.380 nan 0.000 0.451 319 V N 0.084 120.040 119.914 0.071 0.000 3.263 319 V HA -0.051 4.069 4.120 -0.001 0.000 0.248 319 V C 2.091 178.251 176.094 0.109 0.000 1.145 319 V CA 0.480 62.809 62.300 0.048 0.000 1.107 319 V CB 0.346 32.164 31.823 -0.009 0.000 0.797 319 V HN 0.223 nan 8.190 nan 0.000 0.467 320 V N 0.434 120.440 119.914 0.152 0.000 3.140 320 V HA -0.220 3.900 4.120 -0.001 0.000 0.269 320 V C 2.044 178.186 176.094 0.080 0.000 1.149 320 V CA 1.973 64.341 62.300 0.115 0.000 1.162 320 V CB -1.223 30.614 31.823 0.024 0.000 0.756 320 V HN 0.768 nan 8.190 nan 0.000 0.523 321 D N 1.457 121.901 120.400 0.073 0.000 2.144 321 D HA -0.278 4.361 4.640 -0.001 0.000 0.199 321 D C 2.079 178.428 176.300 0.080 0.000 0.984 321 D CA 1.547 55.584 54.000 0.063 0.000 0.834 321 D CB -0.405 40.424 40.800 0.049 0.000 0.955 321 D HN 0.496 nan 8.370 nan 0.000 0.465 322 R N 0.699 121.255 120.500 0.094 0.000 2.159 322 R HA -0.040 4.299 4.340 -0.001 0.000 0.237 322 R C 2.240 178.687 176.300 0.244 0.000 1.131 322 R CA 1.329 57.515 56.100 0.145 0.000 0.982 322 R CB -0.493 29.869 30.300 0.104 0.000 0.868 322 R HN 0.470 nan 8.270 nan 0.000 0.453 323 I N -3.645 117.033 120.570 0.180 0.000 3.891 323 I HA 0.409 4.578 4.170 -0.001 0.000 0.331 323 I C 0.542 176.713 176.117 0.089 0.000 1.406 323 I CA 0.210 61.596 61.300 0.143 0.000 1.139 323 I CB 0.589 38.676 38.000 0.146 0.000 1.056 323 I HN 0.151 nan 8.210 nan 0.000 0.399 324 G N 2.150 111.000 108.800 0.083 0.000 2.136 324 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.242 324 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.242 324 G C -0.064 174.865 174.900 0.050 0.000 0.989 324 G CA 0.034 45.168 45.100 0.056 0.000 0.682 324 G HN 0.496 nan 8.290 nan 0.000 0.522 325 I N 0.832 121.434 120.570 0.053 0.000 2.321 325 I HA 0.247 4.417 4.170 -0.001 0.000 0.291 325 I C 0.368 176.512 176.117 0.045 0.000 0.998 325 I CA -0.562 60.768 61.300 0.051 0.000 1.227 325 I CB 1.568 39.581 38.000 0.022 0.000 1.368 325 I HN 0.222 nan 8.210 nan 0.000 0.466 326 N N 6.631 125.358 118.700 0.044 0.000 2.589 326 N HA 0.322 5.061 4.740 -0.001 0.000 0.232 326 N C 0.994 176.541 175.510 0.062 0.000 1.015 326 N CA -0.370 52.697 53.050 0.028 0.000 0.931 326 N CB 0.815 39.292 38.487 -0.016 0.000 1.150 326 N HN 0.613 nan 8.380 nan 0.000 0.512 327 I N 2.903 123.549 120.570 0.127 0.000 2.163 327 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 327 I C 2.535 178.737 176.117 0.142 0.000 1.085 327 I CA 1.140 62.597 61.300 0.261 0.000 1.347 327 I CB -0.152 38.029 38.000 0.303 0.000 1.044 327 I HN 0.633 nan 8.210 nan 0.000 0.408 328 K N 1.327 121.678 120.400 -0.082 0.000 2.113 328 K HA -0.213 4.107 4.320 -0.001 0.000 0.208 328 K C 1.976 178.391 176.600 -0.307 0.000 1.047 328 K CA 1.748 57.691 56.287 -0.573 0.000 0.928 328 K CB -0.064 31.868 32.500 -0.946 0.000 0.716 328 K HN 0.334 nan 8.250 nan 0.000 0.446 329 I N 0.115 120.574 120.570 -0.185 0.000 2.867 329 I HA -0.109 4.061 4.170 -0.001 0.000 0.265 329 I C 1.651 177.660 176.117 -0.181 0.000 1.162 329 I CA 0.646 61.853 61.300 -0.154 0.000 1.471 329 I CB 0.078 38.004 38.000 -0.123 0.000 1.123 329 I HN 0.187 nan 8.210 nan 0.000 0.440 330 E N 0.398 120.457 120.200 -0.234 0.000 2.276 330 E HA 0.056 4.405 4.350 -0.001 0.000 0.193 330 E C -0.298 175.727 176.600 -0.959 0.000 0.983 330 E CA 0.666 56.714 56.400 -0.588 0.000 0.861 330 E CB 0.360 29.662 29.700 -0.664 0.000 0.817 330 E HN 0.300 nan 8.360 nan 0.000 0.485 331 F N 0.084 120.067 119.950 0.055 0.000 2.769 331 F HA 0.292 4.818 4.527 -0.002 0.000 0.358 331 F C -2.214 173.664 175.800 0.130 0.000 1.285 331 F CA -2.258 55.806 58.000 0.107 0.000 1.199 331 F CB 1.574 40.679 39.000 0.176 0.000 1.558 331 F HN -0.170 nan 8.300 nan 0.000 0.583 332 P HA -0.236 nan 4.420 nan 0.000 0.216 332 P C 1.614 179.052 177.300 0.230 0.000 1.167 332 P CA 1.790 65.003 63.100 0.188 0.000 0.914 332 P CB 0.396 32.177 31.700 0.135 0.000 0.793 333 E N -0.654 119.637 120.200 0.151 0.000 2.085 333 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 333 E C 2.130 178.814 176.600 0.141 0.000 0.994 333 E CA 0.990 57.429 56.400 0.065 0.000 0.801 333 E CB -1.202 28.469 29.700 -0.049 0.000 0.743 333 E HN 0.092 nan 8.360 nan 0.000 0.453 334 V N 0.909 120.967 119.914 0.240 0.000 2.407 334 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 334 V C 2.172 178.536 176.094 0.450 0.000 1.055 334 V CA 1.657 64.195 62.300 0.397 0.000 1.049 334 V CB -0.641 31.454 31.823 0.453 0.000 0.662 334 V HN 0.216 nan 8.190 nan 0.000 0.455 335 Y N 1.479 121.922 120.300 0.239 0.000 2.114 335 Y HA -0.234 4.315 4.550 -0.002 0.000 0.284 335 Y C 2.508 178.468 175.900 0.101 0.000 1.143 335 Y CA 1.817 60.013 58.100 0.159 0.000 1.135 335 Y CB -0.301 38.231 38.460 0.120 0.000 0.980 335 Y HN 0.178 nan 8.280 nan 0.000 0.499 336 K N -1.355 119.092 120.400 0.078 0.000 2.063 336 K HA -0.255 4.064 4.320 -0.001 0.000 0.208 336 K C 1.973 178.564 176.600 -0.014 0.000 1.048 336 K CA 1.696 57.940 56.287 -0.071 0.000 0.928 336 K CB -0.767 31.750 32.500 0.028 0.000 0.713 336 K HN 0.458 nan 8.250 nan 0.000 0.442 337 W N 2.285 123.505 121.300 -0.134 0.000 2.355 337 W HA -0.172 4.489 4.660 0.001 0.000 0.309 337 W C 1.924 178.389 176.519 -0.090 0.000 1.206 337 W CA 1.874 59.115 57.345 -0.173 0.000 1.284 337 W CB -0.681 28.670 29.460 -0.182 0.000 1.145 337 W HN -0.074 nan 8.180 nan 0.000 0.502 338 T N 1.157 115.672 114.554 -0.065 0.000 2.867 338 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 338 T C 1.786 176.365 174.700 -0.201 0.000 1.057 338 T CA 1.423 63.395 62.100 -0.213 0.000 1.136 338 T CB -0.199 68.638 68.868 -0.052 0.000 0.874 338 T HN -0.060 nan 8.240 nan 0.000 0.466 339 K N 0.910 121.146 120.400 -0.273 0.000 2.002 339 K HA -0.063 4.256 4.320 -0.001 0.000 0.209 339 K C 2.202 178.671 176.600 -0.220 0.000 1.048 339 K CA 1.287 57.378 56.287 -0.326 0.000 0.930 339 K CB -0.786 31.398 32.500 -0.527 0.000 0.714 339 K HN 0.459 nan 8.250 nan 0.000 0.438 340 H N 0.690 119.670 119.070 -0.150 0.000 2.319 340 H HA -0.086 4.470 4.556 -0.001 0.000 0.297 340 H C 2.227 177.550 175.328 -0.009 0.000 1.097 340 H CA 1.755 57.755 56.048 -0.079 0.000 1.285 340 H CB -0.134 29.562 29.762 -0.110 0.000 1.368 340 H HN 0.197 nan 8.280 nan 0.000 0.495 341 M N -0.542 119.123 119.600 0.107 0.000 2.117 341 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 341 M C 2.281 178.580 176.300 -0.002 0.000 1.065 341 M CA 1.108 56.446 55.300 0.063 0.000 1.114 341 M CB -0.143 32.435 32.600 -0.037 0.000 1.361 341 M HN 0.127 nan 8.290 nan 0.000 0.408 342 M N -0.169 119.405 119.600 -0.044 0.000 2.346 342 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 342 M C 1.803 178.087 176.300 -0.026 0.000 1.064 342 M CA 1.688 56.961 55.300 -0.045 0.000 1.083 342 M CB -1.093 31.463 32.600 -0.072 0.000 1.399 342 M HN 0.245 nan 8.290 nan 0.000 0.435 343 R N -0.563 119.928 120.500 -0.015 0.000 2.276 343 R HA 0.103 4.442 4.340 -0.001 0.000 0.196 343 R C 0.437 176.745 176.300 0.013 0.000 0.961 343 R CA -0.004 56.095 56.100 -0.002 0.000 1.024 343 R CB 0.106 30.407 30.300 0.002 0.000 0.940 343 R HN 0.335 nan 8.270 nan 0.000 0.480 344 R N 1.134 121.646 120.500 0.019 0.000 2.537 344 R HA 0.022 4.361 4.340 -0.001 0.000 0.280 344 R C -1.872 174.430 176.300 0.003 0.000 1.058 344 R CA -1.343 54.764 56.100 0.012 0.000 1.057 344 R CB 0.206 30.508 30.300 0.003 0.000 0.973 344 R HN -0.081 nan 8.270 nan 0.000 0.438 345 P HA -0.200 nan 4.420 nan 0.000 0.215 345 P C 0.984 178.287 177.300 0.005 0.000 1.157 345 P CA 1.507 64.609 63.100 0.004 0.000 0.868 345 P CB 0.136 31.837 31.700 0.002 0.000 0.788 346 A N -0.682 122.133 122.820 -0.008 0.000 1.948 346 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 346 A C 2.295 179.886 177.584 0.010 0.000 1.177 346 A CA 2.036 54.068 52.037 -0.009 0.000 0.636 346 A CB -1.773 17.200 19.000 -0.045 0.000 0.815 346 A HN 0.055 nan 8.150 nan 0.000 0.449 347 V N 0.035 119.952 119.914 0.004 0.000 2.323 347 V HA -0.220 3.899 4.120 -0.001 0.000 0.244 347 V C 2.399 178.515 176.094 0.037 0.000 1.041 347 V CA 1.781 64.092 62.300 0.017 0.000 1.025 347 V CB -0.697 31.126 31.823 -0.000 0.000 0.656 347 V HN 0.577 nan 8.190 nan 0.000 0.451 348 I N 0.245 120.830 120.570 0.025 0.000 2.151 348 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 348 I C 2.589 178.736 176.117 0.050 0.000 1.080 348 I CA 2.059 63.376 61.300 0.028 0.000 1.339 348 I CB -0.493 37.517 38.000 0.016 0.000 1.039 348 I HN 0.294 nan 8.210 nan 0.000 0.409 349 K N 1.193 121.624 120.400 0.052 0.000 2.209 349 K HA -0.181 4.138 4.320 -0.001 0.000 0.204 349 K C 2.057 178.726 176.600 0.114 0.000 1.048 349 K CA 1.392 57.719 56.287 0.068 0.000 0.940 349 K CB 0.009 32.542 32.500 0.055 0.000 0.729 349 K HN 0.351 nan 8.250 nan 0.000 0.451 350 A N 0.868 123.770 122.820 0.138 0.000 1.878 350 A HA 0.043 4.362 4.320 -0.001 0.000 0.213 350 A C 1.833 179.608 177.584 0.318 0.000 1.192 350 A CA 0.522 52.687 52.037 0.213 0.000 0.619 350 A CB -0.276 18.829 19.000 0.175 0.000 0.837 350 A HN 0.272 nan 8.150 nan 0.000 0.446 351 L N -0.811 120.554 121.223 0.237 0.000 2.622 351 L HA 0.066 4.405 4.340 -0.001 0.000 0.233 351 L C 2.377 179.325 176.870 0.130 0.000 1.156 351 L CA 0.711 55.662 54.840 0.185 0.000 0.866 351 L CB -0.308 41.761 42.059 0.016 0.000 0.980 351 L HN 0.465 nan 8.230 nan 0.000 0.448 352 R N 0.093 120.691 120.500 0.163 0.000 2.250 352 R HA 0.142 4.481 4.340 -0.001 0.000 0.194 352 R C 1.155 177.552 176.300 0.161 0.000 0.927 352 R CA 0.402 56.570 56.100 0.114 0.000 1.052 352 R CB 0.393 30.735 30.300 0.070 0.000 1.055 352 R HN 0.249 nan 8.270 nan 0.000 0.537 353 G N 0.000 108.931 108.800 0.218 0.000 5.446 353 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 353 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 353 G CA 0.000 45.227 45.100 0.212 0.000 0.502 353 G HN 0.000 nan 8.290 nan 0.000 0.925