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 1ajz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLFAQGTSL DLSHPHVMGI LNVTPDSFSD GGTHNSLIDA VKHANLMINA DATA SEQUENCE GATIIDVGGE STRPGAAEVS VEEELQRVIP VVEAIAQRFE VWISVDTSKP DATA SEQUENCE EVIRESAKVG AHIINDIRSL SEPGALEAAA ETGLPVCLMH MQGNPKTMQE DATA SEQUENCE APKYDDVFAE VNRYFIEQIA RCEQAGIAKE KLLLDPGFGF GKNLSHNYSL DATA SEQUENCE LARLAEFHHF NLPLLVGMSR KSMIGQLLNV GPSERLSGSL ACAVIAAMQG DATA SEQUENCE AHIIRVHDVK ETVEAMRVVE ATLSAKENKR YE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.194 176.300 -0.177 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 K N 1.556 121.804 120.400 -0.253 0.000 2.422 2 K HA 0.816 5.135 4.320 -0.000 0.000 0.251 2 K C -1.677 174.575 176.600 -0.581 0.000 0.933 2 K CA -0.611 55.407 56.287 -0.448 0.000 0.798 2 K CB 2.746 34.921 32.500 -0.542 0.000 1.238 2 K HN 0.515 nan 8.250 nan 0.000 0.428 3 L N 3.205 124.074 121.223 -0.590 0.000 2.309 3 L HA 0.533 4.873 4.340 -0.000 0.000 0.282 3 L C -1.031 175.605 176.870 -0.390 0.000 1.036 3 L CA -0.682 53.927 54.840 -0.384 0.000 0.806 3 L CB 0.528 42.490 42.059 -0.162 0.000 1.220 3 L HN 0.445 nan 8.230 nan 0.000 0.429 4 F N 1.978 122.083 119.950 0.259 0.000 2.507 4 F HA 0.780 5.307 4.527 -0.000 0.000 0.325 4 F C 0.185 176.157 175.800 0.286 0.000 1.116 4 F CA -0.640 57.545 58.000 0.308 0.000 0.930 4 F CB 1.974 41.065 39.000 0.152 0.000 1.146 4 F HN 0.421 nan 8.300 nan 0.000 0.447 5 A N 1.969 125.065 122.820 0.459 0.000 2.566 5 A HA 0.595 4.915 4.320 -0.000 0.000 0.297 5 A C -0.436 177.166 177.584 0.030 0.000 1.059 5 A CA -0.735 51.341 52.037 0.066 0.000 0.691 5 A CB 1.438 20.244 19.000 -0.325 0.000 1.282 5 A HN 0.690 nan 8.150 nan 0.000 0.401 6 Q N 0.102 119.859 119.800 -0.073 0.000 2.461 6 Q HA -0.255 4.085 4.340 -0.000 0.000 0.264 6 Q C 1.022 177.037 176.000 0.025 0.000 1.085 6 Q CA 2.287 58.027 55.803 -0.105 0.000 1.006 6 Q CB -1.918 26.610 28.738 -0.350 0.000 1.437 6 Q HN 2.674 nan 8.270 nan 0.000 0.514 7 G N -0.942 107.915 108.800 0.094 0.000 2.137 7 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.237 7 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.237 7 G C 0.221 175.241 174.900 0.201 0.000 1.002 7 G CA 0.988 46.157 45.100 0.115 0.000 0.702 7 G HN 0.873 nan 8.290 nan 0.000 0.515 8 T N -2.178 112.579 114.554 0.339 0.000 2.838 8 T HA 0.855 5.205 4.350 -0.000 0.000 0.292 8 T C -0.221 174.865 174.700 0.644 0.000 1.113 8 T CA 0.116 62.492 62.100 0.459 0.000 1.008 8 T CB 2.125 71.340 68.868 0.579 0.000 1.259 8 T HN 1.434 nan 8.240 nan 0.000 0.520 9 S N 0.387 116.344 115.700 0.429 0.000 2.570 9 S HA 0.779 5.249 4.470 -0.000 0.000 0.286 9 S C -1.246 173.105 174.600 -0.414 0.000 1.099 9 S CA -1.016 57.232 58.200 0.079 0.000 0.913 9 S CB 1.712 64.964 63.200 0.087 0.000 1.085 9 S HN 0.877 nan 8.310 nan 0.000 0.480 10 L N 1.981 122.701 121.223 -0.837 0.000 2.372 10 L HA 0.496 4.836 4.340 -0.000 0.000 0.274 10 L C -1.398 175.125 176.870 -0.579 0.000 0.988 10 L CA -0.286 53.943 54.840 -1.019 0.000 0.833 10 L CB 1.477 42.452 42.059 -1.807 0.000 1.236 10 L HN 0.989 nan 8.230 nan 0.000 0.410 11 D N 4.677 124.893 120.400 -0.307 0.000 2.365 11 D HA 0.226 4.866 4.640 -0.000 0.000 0.237 11 D C 0.227 176.472 176.300 -0.092 0.000 1.190 11 D CA -0.142 53.769 54.000 -0.150 0.000 0.867 11 D CB 0.672 41.457 40.800 -0.025 0.000 1.050 11 D HN 0.475 nan 8.370 nan 0.000 0.491 12 L N 3.450 124.597 121.223 -0.127 0.000 3.035 12 L HA 0.193 4.533 4.340 -0.000 0.000 0.232 12 L C 1.224 178.075 176.870 -0.031 0.000 1.341 12 L CA -0.204 54.597 54.840 -0.065 0.000 1.177 12 L CB -0.037 41.972 42.059 -0.084 0.000 1.555 12 L HN 0.353 nan 8.230 nan 0.000 0.473 13 S N -1.426 114.215 115.700 -0.099 0.000 2.458 13 S HA 0.010 4.479 4.470 -0.000 0.000 0.223 13 S C 0.375 174.984 174.600 0.014 0.000 1.019 13 S CA 0.295 58.497 58.200 0.003 0.000 0.937 13 S CB -0.133 63.116 63.200 0.082 0.000 0.788 13 S HN 0.731 nan 8.310 nan 0.000 0.511 14 H N -0.323 118.704 119.070 -0.071 0.000 2.821 14 H HA 0.603 5.159 4.556 -0.000 0.000 0.373 14 H C -3.317 171.898 175.328 -0.189 0.000 1.165 14 H CA -2.635 53.340 56.048 -0.123 0.000 1.154 14 H CB 0.188 29.862 29.762 -0.147 0.000 1.765 14 H HN -0.205 nan 8.280 nan 0.000 0.549 15 P HA 0.039 nan 4.420 nan 0.000 0.265 15 P C -0.857 176.304 177.300 -0.232 0.000 1.193 15 P CA 0.301 63.317 63.100 -0.140 0.000 0.765 15 P CB 0.658 32.331 31.700 -0.045 0.000 0.823 16 H N 0.039 119.075 119.070 -0.056 0.000 2.457 16 H HA 0.381 4.938 4.556 0.001 0.000 0.335 16 H C -0.297 175.022 175.328 -0.014 0.000 1.115 16 H CA -0.839 55.184 56.048 -0.043 0.000 1.219 16 H CB 1.464 31.164 29.762 -0.103 0.000 1.471 16 H HN 0.053 nan 8.280 nan 0.000 0.491 17 V N 4.736 124.711 119.914 0.102 0.000 2.350 17 V HA 0.141 4.261 4.120 -0.000 0.000 0.276 17 V C 0.012 176.135 176.094 0.050 0.000 1.028 17 V CA -0.514 61.819 62.300 0.056 0.000 0.860 17 V CB 1.039 32.880 31.823 0.030 0.000 0.990 17 V HN 0.736 nan 8.190 nan 0.000 0.453 18 M N 4.993 124.611 119.600 0.030 0.000 2.088 18 M HA 0.587 5.067 4.480 -0.000 0.000 0.346 18 M C 0.506 176.794 176.300 -0.020 0.000 1.111 18 M CA -0.285 55.021 55.300 0.010 0.000 1.017 18 M CB 0.825 33.435 32.600 0.017 0.000 1.568 18 M HN 0.755 nan 8.290 nan 0.000 0.445 19 G N 5.151 113.929 108.800 -0.036 0.000 2.539 19 G HA2 0.521 4.480 3.960 -0.000 0.000 0.258 19 G HA3 0.521 4.480 3.960 -0.000 0.000 0.258 19 G C -0.669 174.198 174.900 -0.055 0.000 1.202 19 G CA -0.688 44.377 45.100 -0.059 0.000 0.851 19 G HN 0.810 nan 8.290 nan 0.000 0.556 20 I N 0.750 121.294 120.570 -0.043 0.000 2.378 20 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 20 I C -0.412 175.761 176.117 0.093 0.000 0.992 20 I CA -0.378 60.919 61.300 -0.005 0.000 1.154 20 I CB 1.850 39.800 38.000 -0.084 0.000 1.315 20 I HN 0.100 nan 8.210 nan 0.000 0.448 21 L N 7.014 128.286 121.223 0.081 0.000 2.442 21 L HA 0.448 4.788 4.340 -0.000 0.000 0.261 21 L C -1.046 175.892 176.870 0.113 0.000 1.000 21 L CA -0.427 54.498 54.840 0.142 0.000 0.882 21 L CB 0.761 42.865 42.059 0.075 0.000 1.207 21 L HN 0.596 nan 8.230 nan 0.000 0.443 22 N N 3.109 121.893 118.700 0.140 0.000 2.426 22 N HA 0.294 5.034 4.740 -0.000 0.000 0.275 22 N C -0.041 175.530 175.510 0.102 0.000 1.019 22 N CA -0.174 52.935 53.050 0.098 0.000 0.941 22 N CB 2.357 40.908 38.487 0.107 0.000 1.123 22 N HN 0.347 nan 8.380 nan 0.000 0.486 23 V N -0.668 119.267 119.914 0.035 0.000 2.592 23 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 23 V C 0.626 176.715 176.094 -0.008 0.000 1.087 23 V CA -0.835 61.462 62.300 -0.004 0.000 1.282 23 V CB -0.393 31.246 31.823 -0.306 0.000 1.543 23 V HN 0.581 nan 8.190 nan 0.000 0.606 24 T N -0.506 114.089 114.554 0.069 0.000 2.868 24 T HA 0.427 4.776 4.350 -0.000 0.000 0.292 24 T C -1.333 173.435 174.700 0.114 0.000 1.028 24 T CA -1.309 60.831 62.100 0.066 0.000 1.059 24 T CB 1.224 70.130 68.868 0.063 0.000 0.991 24 T HN 0.283 nan 8.240 nan 0.000 0.531 25 P HA -0.156 nan 4.420 nan 0.000 0.219 25 P C 0.691 178.051 177.300 0.101 0.000 1.151 25 P CA 1.244 64.410 63.100 0.110 0.000 0.850 25 P CB -0.013 31.731 31.700 0.073 0.000 0.784 26 D N -2.482 117.966 120.400 0.080 0.000 2.349 26 D HA -0.006 4.634 4.640 -0.000 0.000 0.215 26 D C 1.596 177.933 176.300 0.062 0.000 1.016 26 D CA 0.942 54.978 54.000 0.060 0.000 0.870 26 D CB -0.127 40.700 40.800 0.045 0.000 0.917 26 D HN 0.278 nan 8.370 nan 0.000 0.524 27 S N -1.415 114.342 115.700 0.097 0.000 2.628 27 S HA 0.134 4.604 4.470 -0.000 0.000 0.246 27 S C 0.383 175.080 174.600 0.162 0.000 1.062 27 S CA -0.611 57.649 58.200 0.100 0.000 1.028 27 S CB 0.002 63.264 63.200 0.102 0.000 0.985 27 S HN 0.054 nan 8.310 nan 0.000 0.551 28 F N 3.322 123.290 119.950 0.030 0.000 2.366 28 F HA 0.612 5.139 4.527 -0.001 0.000 0.328 28 F C 0.345 176.176 175.800 0.051 0.000 1.180 28 F CA -0.791 57.235 58.000 0.043 0.000 1.232 28 F CB 0.606 39.636 39.000 0.049 0.000 1.513 28 F HN 0.073 nan 8.300 nan 0.000 0.540 29 S N 2.637 118.323 115.700 -0.023 0.000 2.550 29 S HA -0.068 4.402 4.470 -0.000 0.000 0.285 29 S C -0.357 174.244 174.600 0.002 0.000 1.326 29 S CA 0.288 58.461 58.200 -0.045 0.000 1.037 29 S CB 0.015 63.131 63.200 -0.141 0.000 0.838 29 S HN 0.662 nan 8.310 nan 0.000 0.519 30 D N 1.793 122.203 120.400 0.018 0.000 3.514 30 D HA -0.121 4.519 4.640 -0.000 0.000 0.213 30 D C 0.593 177.025 176.300 0.221 0.000 1.118 30 D CA 1.451 55.512 54.000 0.101 0.000 1.071 30 D CB -1.770 39.034 40.800 0.008 0.000 0.781 30 D HN 1.107 nan 8.370 nan 0.000 0.384 31 G N 1.683 110.563 108.800 0.133 0.000 2.992 31 G HA2 0.051 4.011 3.960 -0.000 0.000 0.340 31 G HA3 0.051 4.011 3.960 -0.000 0.000 0.340 31 G C 0.904 175.887 174.900 0.139 0.000 1.539 31 G CA 0.177 45.345 45.100 0.114 0.000 0.997 31 G HN 1.264 nan 8.290 nan 0.000 0.561 32 G N 0.034 108.903 108.800 0.115 0.000 2.554 32 G HA2 0.493 4.453 3.960 -0.000 0.000 0.280 32 G HA3 0.493 4.453 3.960 -0.000 0.000 0.280 32 G C 0.755 175.758 174.900 0.171 0.000 0.635 32 G CA 1.698 46.880 45.100 0.137 0.000 2.103 32 G HN 2.106 nan 8.290 nan 0.000 0.551 33 T N -1.559 113.164 114.554 0.282 0.000 0.822 33 T HA -0.175 4.175 4.350 -0.000 0.000 0.747 33 T C 0.001 174.726 174.700 0.043 0.000 0.986 33 T CA 0.510 62.777 62.100 0.279 0.000 3.943 33 T CB -1.246 67.807 68.868 0.309 0.000 2.233 33 T HN 0.866 nan 8.240 nan 0.000 0.397 34 H N 1.916 120.869 119.070 -0.195 0.000 3.615 34 H HA 0.521 5.077 4.556 -0.000 0.000 0.194 34 H C 1.359 176.575 175.328 -0.187 0.000 1.592 34 H CA -0.375 55.582 56.048 -0.152 0.000 1.593 34 H CB 0.611 30.277 29.762 -0.160 0.000 0.736 34 H HN 0.532 nan 8.280 nan 0.000 0.787 35 N N 0.285 119.027 118.700 0.070 0.000 2.389 35 N HA 0.017 4.757 4.740 -0.000 0.000 0.237 35 N C 0.059 175.490 175.510 -0.131 0.000 1.148 35 N CA 0.129 53.165 53.050 -0.024 0.000 0.854 35 N CB 0.477 38.985 38.487 0.035 0.000 1.115 35 N HN 0.240 nan 8.380 nan 0.000 0.492 36 S N 0.682 116.166 115.700 -0.361 0.000 2.561 36 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 36 S C 1.749 176.101 174.600 -0.413 0.000 0.977 36 S CA -0.066 57.799 58.200 -0.558 0.000 0.926 36 S CB 0.132 62.677 63.200 -1.093 0.000 0.769 36 S HN 0.314 nan 8.310 nan 0.000 0.533 37 L N 1.388 122.512 121.223 -0.166 0.000 2.131 37 L HA 0.203 4.543 4.340 -0.000 0.000 0.206 37 L C 1.764 178.732 176.870 0.164 0.000 1.087 37 L CA 1.264 56.241 54.840 0.228 0.000 0.767 37 L CB -0.457 41.747 42.059 0.241 0.000 0.917 37 L HN 0.280 nan 8.230 nan 0.000 0.441 38 I N -0.572 120.046 120.570 0.080 0.000 2.676 38 I HA -0.133 4.036 4.170 -0.000 0.000 0.259 38 I C 1.753 177.931 176.117 0.101 0.000 1.194 38 I CA 1.201 62.554 61.300 0.089 0.000 1.473 38 I CB -0.610 37.423 38.000 0.055 0.000 1.096 38 I HN 0.238 nan 8.210 nan 0.000 0.443 39 D N 1.104 121.551 120.400 0.078 0.000 2.084 39 D HA -0.103 4.536 4.640 -0.000 0.000 0.196 39 D C 2.312 178.720 176.300 0.179 0.000 0.985 39 D CA 1.789 55.844 54.000 0.091 0.000 0.826 39 D CB -0.355 40.464 40.800 0.032 0.000 0.978 39 D HN 0.417 nan 8.370 nan 0.000 0.456 40 A N 0.324 123.289 122.820 0.241 0.000 1.917 40 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 40 A C 2.486 180.215 177.584 0.241 0.000 1.182 40 A CA 1.588 53.803 52.037 0.297 0.000 0.633 40 A CB -0.766 18.467 19.000 0.387 0.000 0.819 40 A HN 0.188 nan 8.150 nan 0.000 0.448 41 V N -0.327 119.723 119.914 0.226 0.000 2.488 41 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 41 V C 2.454 178.684 176.094 0.226 0.000 1.046 41 V CA 2.144 64.591 62.300 0.245 0.000 1.053 41 V CB -0.543 31.414 31.823 0.223 0.000 0.679 41 V HN 0.660 nan 8.190 nan 0.000 0.458 42 K N -0.291 120.221 120.400 0.186 0.000 2.009 42 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 42 K C 2.349 179.043 176.600 0.156 0.000 1.049 42 K CA 2.061 58.442 56.287 0.157 0.000 0.929 42 K CB -0.298 32.280 32.500 0.130 0.000 0.714 42 K HN 0.511 nan 8.250 nan 0.000 0.440 43 H N 0.274 119.380 119.070 0.061 0.000 2.319 43 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 43 H C 1.658 176.986 175.328 0.000 0.000 1.092 43 H CA 1.968 58.040 56.048 0.039 0.000 1.302 43 H CB -0.507 29.291 29.762 0.061 0.000 1.373 43 H HN 0.352 nan 8.280 nan 0.000 0.497 44 A N 0.319 123.061 122.820 -0.131 0.000 1.917 44 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 44 A C 2.442 179.787 177.584 -0.398 0.000 1.182 44 A CA 2.050 53.925 52.037 -0.271 0.000 0.633 44 A CB -0.790 18.122 19.000 -0.147 0.000 0.819 44 A HN 0.596 nan 8.150 nan 0.000 0.448 45 N N -0.160 118.376 118.700 -0.274 0.000 2.106 45 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 45 N C 1.579 177.007 175.510 -0.138 0.000 1.029 45 N CA 1.636 54.539 53.050 -0.245 0.000 0.848 45 N CB -0.406 38.113 38.487 0.054 0.000 1.007 45 N HN 0.458 nan 8.380 nan 0.000 0.423 46 L N -0.021 121.167 121.223 -0.058 0.000 2.013 46 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 46 L C 2.478 179.309 176.870 -0.066 0.000 1.073 46 L CA 1.323 56.150 54.840 -0.021 0.000 0.753 46 L CB -0.394 41.698 42.059 0.055 0.000 0.890 46 L HN 0.303 nan 8.230 nan 0.000 0.432 47 M N -0.778 118.740 119.600 -0.138 0.000 2.117 47 M HA -0.237 4.243 4.480 -0.000 0.000 0.262 47 M C 2.313 178.538 176.300 -0.125 0.000 1.065 47 M CA 1.831 57.047 55.300 -0.140 0.000 1.114 47 M CB -0.423 32.041 32.600 -0.226 0.000 1.361 47 M HN 0.231 nan 8.290 nan 0.000 0.408 48 I N 0.390 120.850 120.570 -0.184 0.000 2.226 48 I HA -0.301 3.868 4.170 -0.000 0.000 0.245 48 I C 1.724 177.791 176.117 -0.082 0.000 1.100 48 I CA 1.142 62.346 61.300 -0.161 0.000 1.374 48 I CB -0.702 37.126 38.000 -0.288 0.000 1.057 48 I HN 0.343 nan 8.210 nan 0.000 0.413 49 N N 1.077 119.734 118.700 -0.072 0.000 2.396 49 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 49 N C 1.634 177.134 175.510 -0.016 0.000 1.028 49 N CA 1.144 54.179 53.050 -0.026 0.000 0.893 49 N CB -0.168 38.314 38.487 -0.009 0.000 0.967 49 N HN 0.322 nan 8.380 nan 0.000 0.440 50 A N -0.492 122.314 122.820 -0.024 0.000 2.178 50 A HA 0.443 4.763 4.320 -0.000 0.000 0.211 50 A C 1.469 179.047 177.584 -0.011 0.000 1.157 50 A CA 0.963 52.993 52.037 -0.010 0.000 0.780 50 A CB -0.043 18.955 19.000 -0.005 0.000 0.828 50 A HN 0.296 nan 8.150 nan 0.000 0.476 51 G N -2.358 106.431 108.800 -0.018 0.000 2.183 51 G HA2 0.219 4.178 3.960 -0.000 0.000 0.168 51 G HA3 0.219 4.178 3.960 -0.000 0.000 0.168 51 G C 0.325 175.226 174.900 0.002 0.000 1.008 51 G CA -0.012 45.084 45.100 -0.007 0.000 0.677 51 G HN 1.390 nan 8.290 nan 0.000 0.498 52 A N 0.683 123.495 122.820 -0.014 0.000 2.477 52 A HA 0.616 4.935 4.320 -0.000 0.000 0.246 52 A C 1.548 179.138 177.584 0.009 0.000 1.078 52 A CA 1.578 53.612 52.037 -0.005 0.000 0.770 52 A CB 0.299 19.274 19.000 -0.041 0.000 1.011 52 A HN 1.340 nan 8.150 nan 0.000 0.494 53 T N 0.127 114.714 114.554 0.054 0.000 3.015 53 T HA 0.375 4.725 4.350 -0.000 0.000 0.250 53 T C 0.402 175.110 174.700 0.012 0.000 1.057 53 T CA 0.431 62.565 62.100 0.056 0.000 1.066 53 T CB -0.360 68.619 68.868 0.184 0.000 0.959 53 T HN 0.430 nan 8.240 nan 0.000 0.488 54 I N 0.793 121.373 120.570 0.016 0.000 2.740 54 I HA 0.572 4.742 4.170 -0.000 0.000 0.303 54 I C -0.990 175.135 176.117 0.014 0.000 1.044 54 I CA -1.568 59.755 61.300 0.037 0.000 1.064 54 I CB 2.639 40.660 38.000 0.035 0.000 1.249 54 I HN 0.007 nan 8.210 nan 0.000 0.433 55 I N 2.775 123.357 120.570 0.019 0.000 2.498 55 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 55 I C -1.194 174.928 176.117 0.008 0.000 1.032 55 I CA -0.463 60.830 61.300 -0.012 0.000 1.073 55 I CB 2.097 40.074 38.000 -0.038 0.000 1.251 55 I HN 0.492 nan 8.210 nan 0.000 0.426 56 D N 5.795 126.194 120.400 -0.002 0.000 2.443 56 D HA 0.320 4.960 4.640 -0.000 0.000 0.221 56 D C -0.797 175.506 176.300 0.006 0.000 1.097 56 D CA -0.155 53.849 54.000 0.005 0.000 0.865 56 D CB 1.168 41.969 40.800 0.001 0.000 1.034 56 D HN 0.080 nan 8.370 nan 0.000 0.511 57 V N 3.481 123.397 119.914 0.003 0.000 2.408 57 V HA 0.709 4.829 4.120 -0.000 0.000 0.267 57 V C 1.020 177.106 176.094 -0.013 0.000 1.047 57 V CA -0.445 61.853 62.300 -0.003 0.000 0.937 57 V CB 1.147 32.962 31.823 -0.014 0.000 0.999 57 V HN 0.605 nan 8.190 nan 0.000 0.472 58 G N 2.608 111.404 108.800 -0.007 0.000 2.591 58 G HA2 0.552 4.512 3.960 -0.000 0.000 0.306 58 G HA3 0.552 4.512 3.960 -0.000 0.000 0.306 58 G C 0.456 175.344 174.900 -0.020 0.000 1.334 58 G CA -0.045 45.048 45.100 -0.011 0.000 0.981 58 G HN 0.837 nan 8.290 nan 0.000 0.491 59 G N -0.365 108.416 108.800 -0.032 0.000 3.126 59 G HA2 0.307 4.266 3.960 -0.000 0.000 0.224 59 G HA3 0.307 4.266 3.960 -0.000 0.000 0.224 59 G C 0.321 175.216 174.900 -0.008 0.000 1.142 59 G CA 0.021 45.098 45.100 -0.038 0.000 0.759 59 G HN 0.560 nan 8.290 nan 0.000 0.550 60 E N 0.670 120.872 120.200 0.004 0.000 2.234 60 E HA 0.462 4.812 4.350 -0.000 0.000 0.266 60 E C -0.810 175.811 176.600 0.034 0.000 0.877 60 E CA -0.555 55.854 56.400 0.016 0.000 0.758 60 E CB 1.629 31.333 29.700 0.006 0.000 1.170 60 E HN -0.009 nan 8.360 nan 0.000 0.415 61 S N 1.863 117.592 115.700 0.047 0.000 2.576 61 S HA 0.074 4.544 4.470 -0.000 0.000 0.276 61 S C 0.860 175.508 174.600 0.081 0.000 1.339 61 S CA 0.219 58.460 58.200 0.068 0.000 1.039 61 S CB 0.754 63.993 63.200 0.065 0.000 0.902 61 S HN 0.624 nan 8.310 nan 0.000 0.516 62 T N 2.045 116.672 114.554 0.122 0.000 3.105 62 T HA 0.327 4.677 4.350 -0.000 0.000 0.253 62 T C 0.564 175.395 174.700 0.219 0.000 1.047 62 T CA -0.357 61.852 62.100 0.181 0.000 0.944 62 T CB -0.083 68.926 68.868 0.234 0.000 1.016 62 T HN 0.524 nan 8.240 nan 0.000 0.544 63 R N 1.802 122.382 120.500 0.133 0.000 2.560 63 R HA 0.368 4.708 4.340 -0.000 0.000 0.270 63 R C -2.772 173.566 176.300 0.065 0.000 1.074 63 R CA -2.119 54.032 56.100 0.084 0.000 1.140 63 R CB -0.230 30.105 30.300 0.058 0.000 1.073 63 R HN 0.099 nan 8.270 nan 0.000 0.527 64 P HA -0.024 nan 4.420 nan 0.000 0.262 64 P C 0.293 177.610 177.300 0.027 0.000 1.199 64 P CA 1.054 64.171 63.100 0.028 0.000 0.763 64 P CB 0.479 32.183 31.700 0.006 0.000 0.790 65 G N 2.472 111.291 108.800 0.031 0.000 2.157 65 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.248 65 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.248 65 G C 0.451 175.368 174.900 0.029 0.000 0.979 65 G CA -0.121 44.994 45.100 0.025 0.000 0.650 65 G HN 0.823 nan 8.290 nan 0.000 0.529 66 A N 0.197 123.040 122.820 0.038 0.000 2.498 66 A HA 0.757 5.076 4.320 -0.000 0.000 0.239 66 A C 1.151 178.754 177.584 0.032 0.000 1.068 66 A CA 1.059 53.119 52.037 0.039 0.000 0.766 66 A CB 0.307 19.338 19.000 0.052 0.000 1.003 66 A HN 2.139 nan 8.150 nan 0.000 0.497 67 A N 2.192 125.030 122.820 0.029 0.000 2.445 67 A HA 0.436 4.756 4.320 -0.000 0.000 0.242 67 A C 0.442 178.040 177.584 0.023 0.000 1.075 67 A CA -0.292 51.759 52.037 0.024 0.000 0.777 67 A CB 0.043 19.058 19.000 0.025 0.000 1.013 67 A HN 0.811 nan 8.150 nan 0.000 0.493 68 E N 0.333 120.544 120.200 0.018 0.000 2.354 68 E HA 0.348 4.697 4.350 -0.000 0.000 0.269 68 E C -0.065 176.544 176.600 0.014 0.000 1.036 68 E CA -0.128 56.280 56.400 0.014 0.000 0.876 68 E CB 1.216 30.922 29.700 0.010 0.000 1.009 68 E HN 0.576 nan 8.360 nan 0.000 0.416 69 V N -0.774 119.146 119.914 0.010 0.000 2.581 69 V HA 0.532 4.652 4.120 -0.000 0.000 0.303 69 V C 0.342 176.439 176.094 0.005 0.000 1.041 69 V CA -1.036 61.270 62.300 0.010 0.000 0.907 69 V CB 1.539 33.367 31.823 0.009 0.000 0.994 69 V HN 0.667 nan 8.190 nan 0.000 0.442 70 S N 2.863 118.566 115.700 0.006 0.000 2.614 70 S HA 0.342 4.812 4.470 -0.000 0.000 0.265 70 S C 1.062 175.661 174.600 -0.002 0.000 1.303 70 S CA 0.024 58.225 58.200 0.003 0.000 1.000 70 S CB 1.456 64.659 63.200 0.006 0.000 0.935 70 S HN 0.870 nan 8.310 nan 0.000 0.551 71 V N 1.377 121.288 119.914 -0.005 0.000 2.332 71 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 71 V C 2.865 178.954 176.094 -0.009 0.000 1.055 71 V CA 2.115 64.409 62.300 -0.009 0.000 1.038 71 V CB -0.998 30.819 31.823 -0.010 0.000 0.651 71 V HN 0.884 nan 8.190 nan 0.000 0.450 72 E N -0.091 120.108 120.200 -0.003 0.000 2.106 72 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 72 E C 2.270 178.872 176.600 0.003 0.000 0.984 72 E CA 1.151 57.551 56.400 0.000 0.000 0.806 72 E CB -0.062 29.641 29.700 0.005 0.000 0.750 72 E HN 0.713 nan 8.360 nan 0.000 0.458 73 E N 0.498 120.702 120.200 0.007 0.000 2.051 73 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 73 E C 2.093 178.691 176.600 -0.004 0.000 0.991 73 E CA 0.855 57.263 56.400 0.013 0.000 0.799 73 E CB -0.041 29.670 29.700 0.018 0.000 0.748 73 E HN 0.291 nan 8.360 nan 0.000 0.449 74 E N 0.294 120.485 120.200 -0.016 0.000 2.072 74 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 74 E C 2.046 178.619 176.600 -0.046 0.000 0.985 74 E CA 0.497 56.875 56.400 -0.036 0.000 0.801 74 E CB 0.072 29.753 29.700 -0.032 0.000 0.750 74 E HN 0.084 nan 8.360 nan 0.000 0.452 75 L N 1.052 122.256 121.223 -0.031 0.000 2.083 75 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 75 L C 2.354 179.204 176.870 -0.032 0.000 1.083 75 L CA 1.578 56.399 54.840 -0.032 0.000 0.752 75 L CB -0.912 41.135 42.059 -0.021 0.000 0.899 75 L HN 0.097 nan 8.230 nan 0.000 0.433 76 Q N -0.488 119.301 119.800 -0.018 0.000 2.124 76 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 76 Q C 2.393 178.378 176.000 -0.025 0.000 0.977 76 Q CA 1.695 57.500 55.803 0.003 0.000 0.850 76 Q CB 0.070 28.827 28.738 0.032 0.000 0.901 76 Q HN 0.393 nan 8.270 nan 0.000 0.429 77 R N -1.684 118.750 120.500 -0.110 0.000 2.103 77 R HA 0.125 4.465 4.340 -0.000 0.000 0.212 77 R C 2.244 178.313 176.300 -0.386 0.000 1.107 77 R CA 0.868 56.759 56.100 -0.348 0.000 1.025 77 R CB -0.019 30.052 30.300 -0.382 0.000 0.929 77 R HN 0.062 nan 8.270 nan 0.000 0.456 78 V N 1.748 121.529 119.914 -0.221 0.000 2.283 78 V HA -0.206 3.914 4.120 -0.000 0.000 0.243 78 V C 2.303 178.329 176.094 -0.114 0.000 1.039 78 V CA 1.443 63.645 62.300 -0.163 0.000 1.016 78 V CB -0.319 31.441 31.823 -0.105 0.000 0.650 78 V HN 0.204 nan 8.190 nan 0.000 0.449 79 I N 0.051 120.571 120.570 -0.083 0.000 2.179 79 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 79 I C 0.232 176.327 176.117 -0.037 0.000 1.088 79 I CA 1.700 62.968 61.300 -0.053 0.000 1.357 79 I CB -2.902 35.074 38.000 -0.042 0.000 1.051 79 I HN 0.306 nan 8.210 nan 0.000 0.409 80 P HA -0.172 nan 4.420 nan 0.000 0.217 80 P C 2.227 179.543 177.300 0.027 0.000 1.158 80 P CA 1.569 64.678 63.100 0.015 0.000 0.887 80 P CB 0.032 31.765 31.700 0.055 0.000 0.792 81 V N -1.069 118.837 119.914 -0.015 0.000 2.323 81 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 81 V C 2.428 178.541 176.094 0.033 0.000 1.041 81 V CA 1.566 63.877 62.300 0.019 0.000 1.025 81 V CB -1.098 30.689 31.823 -0.060 0.000 0.656 81 V HN -0.041 nan 8.190 nan 0.000 0.451 82 V N 0.206 120.119 119.914 -0.002 0.000 2.343 82 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 82 V C 2.467 178.569 176.094 0.014 0.000 1.051 82 V CA 2.394 64.697 62.300 0.005 0.000 1.036 82 V CB -0.549 31.257 31.823 -0.028 0.000 0.654 82 V HN 0.699 nan 8.190 nan 0.000 0.451 83 E N 0.398 120.599 120.200 0.002 0.000 2.077 83 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 83 E C 2.180 178.790 176.600 0.017 0.000 0.989 83 E CA 1.450 57.850 56.400 -0.000 0.000 0.800 83 E CB -0.237 29.459 29.700 -0.006 0.000 0.746 83 E HN 0.556 nan 8.360 nan 0.000 0.452 84 A N 0.699 123.542 122.820 0.039 0.000 1.969 84 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 84 A C 2.105 179.725 177.584 0.060 0.000 1.169 84 A CA 0.893 52.955 52.037 0.041 0.000 0.635 84 A CB -0.402 18.642 19.000 0.074 0.000 0.810 84 A HN 0.331 nan 8.150 nan 0.000 0.445 85 I N -0.474 120.177 120.570 0.135 0.000 2.233 85 I HA -0.200 3.969 4.170 -0.000 0.000 0.243 85 I C 2.914 179.164 176.117 0.223 0.000 1.093 85 I CA 0.985 62.458 61.300 0.290 0.000 1.380 85 I CB -0.291 37.868 38.000 0.263 0.000 1.067 85 I HN 0.326 nan 8.210 nan 0.000 0.413 86 A N -0.051 122.843 122.820 0.124 0.000 2.019 86 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 86 A C 2.214 179.819 177.584 0.035 0.000 1.164 86 A CA 1.402 53.495 52.037 0.093 0.000 0.644 86 A CB -0.503 18.512 19.000 0.025 0.000 0.805 86 A HN 0.486 nan 8.150 nan 0.000 0.449 87 Q N -1.032 118.759 119.800 -0.016 0.000 2.172 87 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 87 Q C 1.899 177.820 176.000 -0.131 0.000 0.964 87 Q CA 1.191 56.959 55.803 -0.059 0.000 0.855 87 Q CB 0.021 28.719 28.738 -0.066 0.000 0.918 87 Q HN 0.674 nan 8.270 nan 0.000 0.444 88 R N -1.474 118.861 120.500 -0.275 0.000 2.307 88 R HA 0.195 4.534 4.340 -0.000 0.000 0.200 88 R C -0.352 175.549 176.300 -0.664 0.000 0.893 88 R CA 0.105 55.844 56.100 -0.602 0.000 1.042 88 R CB 0.812 30.484 30.300 -1.046 0.000 1.059 88 R HN -0.018 nan 8.270 nan 0.000 0.530 89 F N -1.052 118.928 119.950 0.049 0.000 2.643 89 F HA 0.271 4.798 4.527 0.000 0.000 0.314 89 F C 1.094 176.938 175.800 0.073 0.000 1.096 89 F CA -1.252 56.780 58.000 0.055 0.000 0.953 89 F CB 1.611 40.641 39.000 0.051 0.000 1.345 89 F HN -0.339 nan 8.300 nan 0.000 0.468 90 E N 0.449 120.834 120.200 0.310 0.000 2.158 90 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 90 E C 0.256 176.981 176.600 0.209 0.000 0.982 90 E CA 0.394 56.923 56.400 0.216 0.000 0.823 90 E CB 0.084 29.884 29.700 0.165 0.000 0.766 90 E HN 0.402 nan 8.360 nan 0.000 0.468 91 V N -0.110 119.911 119.914 0.180 0.000 2.992 91 V HA -0.167 3.953 4.120 -0.000 0.000 0.294 91 V C 0.267 176.436 176.094 0.124 0.000 1.254 91 V CA -0.227 62.147 62.300 0.124 0.000 1.359 91 V CB 0.059 31.914 31.823 0.053 0.000 0.914 91 V HN 0.100 nan 8.190 nan 0.000 0.519 92 W N 3.338 124.467 121.300 -0.285 0.000 2.184 92 W HA 0.690 5.350 4.660 0.001 0.000 0.338 92 W C 0.195 176.628 176.519 -0.145 0.000 1.257 92 W CA -0.935 56.074 57.345 -0.560 0.000 1.243 92 W CB 0.418 29.567 29.460 -0.518 0.000 1.122 92 W HN 0.545 nan 8.180 nan 0.000 0.585 93 I N 3.108 123.770 120.570 0.152 0.000 2.478 93 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 93 I C -0.153 176.023 176.117 0.098 0.000 1.042 93 I CA -0.760 60.629 61.300 0.149 0.000 1.067 93 I CB 1.463 39.557 38.000 0.157 0.000 1.233 93 I HN 0.279 nan 8.210 nan 0.000 0.431 94 S N 5.351 121.087 115.700 0.060 0.000 2.537 94 S HA 0.795 5.265 4.470 -0.000 0.000 0.301 94 S C -0.716 173.887 174.600 0.004 0.000 1.092 94 S CA -0.716 57.501 58.200 0.029 0.000 1.048 94 S CB 2.202 65.425 63.200 0.038 0.000 1.053 94 S HN 0.276 nan 8.310 nan 0.000 0.501 95 V N 2.446 122.351 119.914 -0.015 0.000 2.409 95 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 95 V C -0.703 175.375 176.094 -0.027 0.000 1.020 95 V CA -0.618 61.667 62.300 -0.025 0.000 0.848 95 V CB 1.453 33.252 31.823 -0.039 0.000 0.990 95 V HN 1.016 nan 8.190 nan 0.000 0.430 96 D N 3.554 123.940 120.400 -0.024 0.000 2.396 96 D HA 0.438 5.078 4.640 -0.000 0.000 0.225 96 D C -0.342 175.939 176.300 -0.032 0.000 1.121 96 D CA 0.284 54.267 54.000 -0.029 0.000 0.853 96 D CB 1.275 42.061 40.800 -0.024 0.000 1.043 96 D HN 0.600 nan 8.370 nan 0.000 0.500 97 T N 1.491 116.023 114.554 -0.037 0.000 2.923 97 T HA 0.325 4.675 4.350 -0.000 0.000 0.311 97 T C 0.448 175.125 174.700 -0.038 0.000 1.183 97 T CA -0.540 61.538 62.100 -0.036 0.000 1.020 97 T CB 1.356 70.202 68.868 -0.037 0.000 1.165 97 T HN 0.071 nan 8.240 nan 0.000 0.482 98 S N 2.024 117.703 115.700 -0.035 0.000 2.511 98 S HA 0.242 4.711 4.470 -0.000 0.000 0.214 98 S C 0.362 174.945 174.600 -0.029 0.000 0.997 98 S CA 0.017 58.196 58.200 -0.034 0.000 0.908 98 S CB 0.122 63.302 63.200 -0.033 0.000 0.803 98 S HN 0.533 nan 8.310 nan 0.000 0.504 99 K N 1.931 122.314 120.400 -0.028 0.000 2.227 99 K HA 0.261 4.581 4.320 -0.000 0.000 0.280 99 K C -2.197 174.387 176.600 -0.027 0.000 1.041 99 K CA -2.194 54.078 56.287 -0.025 0.000 0.905 99 K CB 1.079 33.566 32.500 -0.023 0.000 1.068 99 K HN -0.156 nan 8.250 nan 0.000 0.470 100 P HA -0.288 nan 4.420 nan 0.000 0.215 100 P C 0.863 178.147 177.300 -0.027 0.000 1.157 100 P CA 1.376 64.460 63.100 -0.026 0.000 0.874 100 P CB 0.211 31.898 31.700 -0.022 0.000 0.790 101 E N -0.343 119.842 120.200 -0.025 0.000 2.153 101 E HA -0.107 4.242 4.350 -0.000 0.000 0.194 101 E C 1.896 178.478 176.600 -0.030 0.000 0.988 101 E CA 1.355 57.740 56.400 -0.026 0.000 0.811 101 E CB -1.362 28.325 29.700 -0.022 0.000 0.746 101 E HN 0.146 nan 8.360 nan 0.000 0.466 102 V N 1.695 121.590 119.914 -0.032 0.000 2.548 102 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 102 V C 2.501 178.569 176.094 -0.042 0.000 1.055 102 V CA 1.058 63.336 62.300 -0.037 0.000 1.065 102 V CB -0.529 31.271 31.823 -0.037 0.000 0.681 102 V HN 0.149 nan 8.190 nan 0.000 0.462 103 I N -0.094 120.452 120.570 -0.040 0.000 2.142 103 I HA -0.253 3.916 4.170 -0.000 0.000 0.240 103 I C 2.835 178.923 176.117 -0.049 0.000 1.078 103 I CA 1.730 63.003 61.300 -0.045 0.000 1.343 103 I CB -0.420 37.556 38.000 -0.041 0.000 1.046 103 I HN 0.182 nan 8.210 nan 0.000 0.405 104 R N 0.429 120.903 120.500 -0.043 0.000 2.083 104 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 104 R C 2.276 178.548 176.300 -0.047 0.000 1.137 104 R CA 1.316 57.390 56.100 -0.043 0.000 0.951 104 R CB -0.205 30.073 30.300 -0.035 0.000 0.851 104 R HN 0.306 nan 8.270 nan 0.000 0.434 105 E N 0.120 120.293 120.200 -0.044 0.000 2.152 105 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 105 E C 1.993 178.559 176.600 -0.055 0.000 0.983 105 E CA 1.509 57.882 56.400 -0.045 0.000 0.818 105 E CB -0.012 29.665 29.700 -0.039 0.000 0.758 105 E HN 0.358 nan 8.360 nan 0.000 0.467 106 S N 0.395 116.058 115.700 -0.061 0.000 2.436 106 S HA 0.092 4.562 4.470 -0.000 0.000 0.228 106 S C 2.193 176.736 174.600 -0.095 0.000 1.014 106 S CA 0.691 58.848 58.200 -0.072 0.000 0.950 106 S CB 0.037 63.197 63.200 -0.068 0.000 0.784 106 S HN 0.216 nan 8.310 nan 0.000 0.504 107 A N 2.879 125.643 122.820 -0.094 0.000 1.858 107 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 107 A C 2.244 179.760 177.584 -0.113 0.000 1.190 107 A CA 1.482 53.451 52.037 -0.114 0.000 0.617 107 A CB -0.643 18.302 19.000 -0.092 0.000 0.827 107 A HN 0.496 nan 8.150 nan 0.000 0.443 108 K N -0.258 120.092 120.400 -0.084 0.000 2.160 108 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 108 K C 1.539 178.092 176.600 -0.078 0.000 1.047 108 K CA 1.773 58.016 56.287 -0.073 0.000 0.930 108 K CB -0.426 32.041 32.500 -0.055 0.000 0.720 108 K HN 0.580 nan 8.250 nan 0.000 0.450 109 V N -3.379 116.486 119.914 -0.082 0.000 3.514 109 V HA 0.360 4.479 4.120 -0.000 0.000 0.301 109 V C 0.861 176.891 176.094 -0.107 0.000 1.346 109 V CA 0.402 62.656 62.300 -0.077 0.000 1.156 109 V CB 0.010 31.800 31.823 -0.055 0.000 1.029 109 V HN 0.393 nan 8.190 nan 0.000 0.428 110 G N -0.491 108.210 108.800 -0.166 0.000 2.168 110 G HA2 0.032 3.991 3.960 -0.000 0.000 0.197 110 G HA3 0.032 3.991 3.960 -0.000 0.000 0.197 110 G C 0.328 174.973 174.900 -0.425 0.000 0.997 110 G CA -0.037 44.901 45.100 -0.271 0.000 0.658 110 G HN 1.474 nan 8.290 nan 0.000 0.513 111 A N 0.204 122.842 122.820 -0.303 0.000 2.498 111 A HA 0.591 4.911 4.320 -0.000 0.000 0.239 111 A C 1.080 178.396 177.584 -0.446 0.000 1.068 111 A CA 0.795 52.669 52.037 -0.271 0.000 0.766 111 A CB 0.096 19.008 19.000 -0.146 0.000 1.003 111 A HN 0.496 nan 8.150 nan 0.000 0.497 112 H N 1.552 120.410 119.070 -0.355 0.000 2.557 112 H HA 0.284 4.840 4.556 0.000 0.000 0.281 112 H C -0.152 174.957 175.328 -0.365 0.000 0.990 112 H CA 0.724 56.417 56.048 -0.591 0.000 1.278 112 H CB 0.478 29.481 29.762 -1.264 0.000 1.451 112 H HN 0.540 nan 8.280 nan 0.000 0.516 113 I N 1.536 122.067 120.570 -0.065 0.000 2.582 113 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 113 I C -0.741 175.362 176.117 -0.024 0.000 1.066 113 I CA -0.796 60.499 61.300 -0.008 0.000 1.053 113 I CB 3.128 41.170 38.000 0.070 0.000 1.241 113 I HN -0.128 nan 8.210 nan 0.000 0.421 114 I N 5.162 125.714 120.570 -0.030 0.000 2.304 114 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 114 I C 0.394 176.495 176.117 -0.027 0.000 1.018 114 I CA 0.074 61.353 61.300 -0.034 0.000 1.260 114 I CB 0.617 38.592 38.000 -0.041 0.000 1.390 114 I HN 0.582 nan 8.210 nan 0.000 0.475 115 N N 5.304 123.988 118.700 -0.026 0.000 2.818 115 N HA 0.067 4.807 4.740 -0.000 0.000 0.301 115 N C -0.815 174.671 175.510 -0.041 0.000 1.821 115 N CA -0.417 52.617 53.050 -0.027 0.000 0.930 115 N CB 0.381 38.860 38.487 -0.013 0.000 1.263 115 N HN 0.557 nan 8.380 nan 0.000 0.487 116 D N 1.791 122.164 120.400 -0.046 0.000 2.343 116 D HA 0.042 4.682 4.640 -0.000 0.000 0.255 116 D C 1.685 177.931 176.300 -0.089 0.000 1.187 116 D CA -0.580 53.385 54.000 -0.059 0.000 0.875 116 D CB 0.872 41.644 40.800 -0.048 0.000 1.136 116 D HN 0.345 nan 8.370 nan 0.000 0.469 117 I N 2.794 123.285 120.570 -0.132 0.000 2.315 117 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 117 I C 1.866 177.860 176.117 -0.205 0.000 1.125 117 I CA 1.251 62.408 61.300 -0.238 0.000 1.392 117 I CB -0.633 37.169 38.000 -0.330 0.000 1.065 117 I HN 0.348 nan 8.210 nan 0.000 0.424 118 R N 0.734 121.160 120.500 -0.123 0.000 2.356 118 R HA 0.229 4.569 4.340 -0.000 0.000 0.234 118 R C 0.421 176.700 176.300 -0.035 0.000 0.929 118 R CA 0.435 56.485 56.100 -0.083 0.000 1.084 118 R CB -0.136 30.127 30.300 -0.061 0.000 1.105 118 R HN 0.333 nan 8.270 nan 0.000 0.515 119 S N 1.039 116.724 115.700 -0.025 0.000 3.486 119 S HA -0.179 4.290 4.470 -0.000 0.000 0.371 119 S C 0.371 174.969 174.600 -0.003 0.000 1.001 119 S CA 0.863 59.071 58.200 0.013 0.000 1.164 119 S CB -1.498 61.763 63.200 0.101 0.000 0.911 119 S HN 0.571 nan 8.310 nan 0.000 0.472 120 L N -1.957 119.255 121.223 -0.020 0.000 3.717 120 L HA -0.272 4.068 4.340 -0.000 0.000 0.411 120 L C 1.482 178.341 176.870 -0.019 0.000 1.233 120 L CA 0.644 55.470 54.840 -0.023 0.000 0.917 120 L CB -2.542 39.501 42.059 -0.027 0.000 1.902 120 L HN 0.731 nan 8.230 nan 0.000 0.894 121 S N -3.112 112.579 115.700 -0.014 0.000 2.528 121 S HA 0.100 4.570 4.470 -0.000 0.000 0.219 121 S C 0.836 175.429 174.600 -0.013 0.000 0.985 121 S CA -0.217 57.977 58.200 -0.009 0.000 0.914 121 S CB 0.277 63.477 63.200 0.001 0.000 0.776 121 S HN 0.416 nan 8.310 nan 0.000 0.526 122 E N 2.917 123.107 120.200 -0.016 0.000 2.383 122 E HA 0.293 4.643 4.350 -0.000 0.000 0.264 122 E C -2.628 173.963 176.600 -0.015 0.000 1.050 122 E CA -2.422 53.969 56.400 -0.016 0.000 0.896 122 E CB -0.173 29.517 29.700 -0.018 0.000 0.982 122 E HN 0.190 nan 8.360 nan 0.000 0.424 123 P HA -0.044 nan 4.420 nan 0.000 0.258 123 P C 0.606 177.897 177.300 -0.015 0.000 1.172 123 P CA 1.287 64.379 63.100 -0.013 0.000 0.762 123 P CB 0.190 31.883 31.700 -0.011 0.000 0.764 124 G N 3.262 112.052 108.800 -0.016 0.000 2.184 124 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 124 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 124 G C 1.118 176.006 174.900 -0.020 0.000 0.975 124 G CA 0.388 45.478 45.100 -0.017 0.000 0.642 124 G HN 0.654 nan 8.290 nan 0.000 0.536 125 A N -0.592 122.215 122.820 -0.021 0.000 1.930 125 A HA 0.424 4.743 4.320 -0.000 0.000 0.215 125 A C 2.304 179.873 177.584 -0.026 0.000 1.176 125 A CA 2.046 54.069 52.037 -0.025 0.000 0.632 125 A CB -0.219 18.766 19.000 -0.025 0.000 0.819 125 A HN 1.164 nan 8.150 nan 0.000 0.445 126 L N 0.113 121.320 121.223 -0.025 0.000 2.056 126 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 126 L C 2.111 178.965 176.870 -0.026 0.000 1.078 126 L CA 2.419 57.242 54.840 -0.027 0.000 0.749 126 L CB -0.708 41.335 42.059 -0.027 0.000 0.901 126 L HN 0.402 nan 8.230 nan 0.000 0.433 127 E N -0.168 120.018 120.200 -0.024 0.000 2.085 127 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 127 E C 2.208 178.794 176.600 -0.024 0.000 0.994 127 E CA 1.555 57.941 56.400 -0.022 0.000 0.801 127 E CB -0.522 29.166 29.700 -0.020 0.000 0.743 127 E HN 0.616 nan 8.360 nan 0.000 0.453 128 A N 0.919 123.723 122.820 -0.025 0.000 1.873 128 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 128 A C 2.382 179.947 177.584 -0.031 0.000 1.186 128 A CA 1.732 53.752 52.037 -0.028 0.000 0.616 128 A CB -0.970 18.013 19.000 -0.029 0.000 0.823 128 A HN 0.286 nan 8.150 nan 0.000 0.442 129 A N 0.115 122.916 122.820 -0.032 0.000 1.873 129 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 129 A C 2.553 180.118 177.584 -0.032 0.000 1.193 129 A CA 2.657 54.673 52.037 -0.035 0.000 0.629 129 A CB -1.250 17.730 19.000 -0.034 0.000 0.826 129 A HN 1.161 nan 8.150 nan 0.000 0.447 130 A N -0.560 122.243 122.820 -0.029 0.000 1.883 130 A HA -0.236 4.083 4.320 -0.000 0.000 0.217 130 A C 1.952 179.521 177.584 -0.024 0.000 1.186 130 A CA 1.881 53.904 52.037 -0.025 0.000 0.624 130 A CB -0.699 18.288 19.000 -0.023 0.000 0.822 130 A HN 0.654 nan 8.150 nan 0.000 0.444 131 E N -0.878 119.306 120.200 -0.026 0.000 2.085 131 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 131 E C 2.245 178.826 176.600 -0.030 0.000 0.994 131 E CA 1.854 58.238 56.400 -0.026 0.000 0.801 131 E CB -0.323 29.361 29.700 -0.026 0.000 0.743 131 E HN 0.876 nan 8.360 nan 0.000 0.453 132 T N -2.837 111.695 114.554 -0.036 0.000 2.962 132 T HA -0.016 4.333 4.350 -0.000 0.000 0.270 132 T C 1.694 176.369 174.700 -0.042 0.000 1.088 132 T CA 0.949 63.022 62.100 -0.045 0.000 1.127 132 T CB -0.156 68.678 68.868 -0.057 0.000 0.883 132 T HN 0.338 nan 8.240 nan 0.000 0.493 133 G N 1.137 109.918 108.800 -0.031 0.000 2.168 133 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.263 133 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.263 133 G C 0.026 174.915 174.900 -0.018 0.000 0.977 133 G CA 0.408 45.496 45.100 -0.020 0.000 0.659 133 G HN 0.666 nan 8.290 nan 0.000 0.533 134 L N 0.757 121.959 121.223 -0.036 0.000 2.436 134 L HA 0.353 4.692 4.340 -0.000 0.000 0.265 134 L C -1.536 175.324 176.870 -0.017 0.000 1.168 134 L CA -2.027 52.788 54.840 -0.042 0.000 0.815 134 L CB 0.453 42.467 42.059 -0.076 0.000 1.109 134 L HN -0.121 nan 8.230 nan 0.000 0.462 135 P HA -0.048 nan 4.420 nan 0.000 0.261 135 P C -0.988 176.308 177.300 -0.007 0.000 1.173 135 P CA 0.156 63.267 63.100 0.018 0.000 0.760 135 P CB 0.470 32.216 31.700 0.077 0.000 0.783 136 V N 3.540 123.439 119.914 -0.024 0.000 2.604 136 V HA 0.491 4.611 4.120 -0.000 0.000 0.305 136 V C -0.755 175.308 176.094 -0.051 0.000 1.043 136 V CA -0.923 61.356 62.300 -0.035 0.000 0.888 136 V CB 1.596 33.395 31.823 -0.040 0.000 0.995 136 V HN 0.649 nan 8.190 nan 0.000 0.429 137 C N 7.147 126.420 119.300 -0.045 0.000 2.369 137 C HA 0.705 5.165 4.460 -0.000 0.000 0.358 137 C C -0.032 174.929 174.990 -0.049 0.000 1.274 137 C CA -0.523 58.460 59.018 -0.059 0.000 1.935 137 C CB -0.910 26.807 27.740 -0.039 0.000 2.431 137 C HN 0.958 nan 8.230 nan 0.000 0.545 138 L N 6.871 128.056 121.223 -0.063 0.000 2.317 138 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 138 L C 0.017 176.979 176.870 0.154 0.000 1.024 138 L CA -0.255 54.605 54.840 0.033 0.000 0.810 138 L CB 1.482 43.547 42.059 0.010 0.000 1.240 138 L HN 0.656 nan 8.230 nan 0.000 0.427 139 M N 2.492 122.222 119.600 0.216 0.000 2.327 139 M HA 0.341 4.821 4.480 -0.000 0.000 0.298 139 M C -1.143 175.163 176.300 0.010 0.000 1.065 139 M CA -0.715 54.666 55.300 0.133 0.000 0.916 139 M CB 2.110 34.673 32.600 -0.061 0.000 1.630 139 M HN 0.618 nan 8.290 nan 0.000 0.442 140 H N 5.786 124.681 119.070 -0.291 0.000 2.610 140 H HA 0.652 5.207 4.556 -0.001 0.000 0.336 140 H C -0.980 174.040 175.328 -0.513 0.000 1.087 140 H CA 0.172 55.718 56.048 -0.837 0.000 1.405 140 H CB 0.775 29.984 29.762 -0.921 0.000 1.460 140 H HN 0.711 nan 8.280 nan 0.000 0.538 141 M N 2.638 121.409 119.600 -1.382 0.000 2.682 141 M HA 0.390 4.870 4.480 -0.000 0.000 0.272 141 M C -1.980 173.805 176.300 -0.858 0.000 1.232 141 M CA -1.141 53.626 55.300 -0.890 0.000 0.849 141 M CB 2.344 34.721 32.600 -0.371 0.000 1.695 141 M HN 0.489 nan 8.290 nan 0.000 0.481 142 Q N 0.956 120.531 119.800 -0.374 0.000 2.309 142 Q HA 0.777 5.117 4.340 -0.000 0.000 0.270 142 Q C -0.204 175.746 176.000 -0.082 0.000 1.023 142 Q CA 1.142 56.842 55.803 -0.172 0.000 0.758 142 Q CB 2.053 30.785 28.738 -0.009 0.000 1.247 142 Q HN 1.243 nan 8.270 nan 0.000 0.455 143 G N 2.959 111.714 108.800 -0.074 0.000 2.445 143 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.212 143 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.212 143 G C -0.987 173.894 174.900 -0.032 0.000 1.217 143 G CA -0.460 44.617 45.100 -0.038 0.000 1.002 143 G HN 0.677 nan 8.290 nan 0.000 0.574 144 N N 2.048 120.744 118.700 -0.007 0.000 2.419 144 N HA 0.405 5.145 4.740 -0.000 0.000 0.277 144 N C -0.614 174.919 175.510 0.038 0.000 1.006 144 N CA -1.351 51.701 53.050 0.003 0.000 0.923 144 N CB 2.370 40.862 38.487 0.008 0.000 1.140 144 N HN 0.286 nan 8.380 nan 0.000 0.488 145 P HA -0.130 nan 4.420 nan 0.000 0.216 145 P C -0.033 177.395 177.300 0.214 0.000 1.150 145 P CA 1.489 64.696 63.100 0.178 0.000 0.837 145 P CB 0.327 32.055 31.700 0.046 0.000 0.786 146 K N 0.396 120.867 120.400 0.119 0.000 2.577 146 K HA 0.140 4.459 4.320 -0.000 0.000 0.210 146 K C 0.486 177.121 176.600 0.058 0.000 1.048 146 K CA -0.113 56.230 56.287 0.095 0.000 1.188 146 K CB -0.142 32.401 32.500 0.072 0.000 0.910 146 K HN 0.255 nan 8.250 nan 0.000 0.483 147 T N -1.567 113.018 114.554 0.052 0.000 2.904 147 T HA 0.237 4.586 4.350 -0.000 0.000 0.290 147 T C 0.921 175.636 174.700 0.025 0.000 1.018 147 T CA -0.572 61.547 62.100 0.031 0.000 1.075 147 T CB 1.293 70.174 68.868 0.022 0.000 0.986 147 T HN 0.049 nan 8.240 nan 0.000 0.523 148 M N 0.747 120.357 119.600 0.016 0.000 2.431 148 M HA 0.137 4.617 4.480 -0.000 0.000 0.237 148 M C 0.978 177.282 176.300 0.007 0.000 1.130 148 M CA -0.113 55.193 55.300 0.010 0.000 1.002 148 M CB 0.234 32.840 32.600 0.010 0.000 1.524 148 M HN 0.698 nan 8.290 nan 0.000 0.482 149 Q N 1.276 121.080 119.800 0.008 0.000 2.214 149 Q HA 0.199 4.539 4.340 -0.000 0.000 0.251 149 Q C -0.664 175.340 176.000 0.006 0.000 0.936 149 Q CA -0.551 55.255 55.803 0.005 0.000 0.894 149 Q CB 1.294 30.034 28.738 0.003 0.000 1.252 149 Q HN 0.056 nan 8.270 nan 0.000 0.448 150 E N 0.973 121.176 120.200 0.005 0.000 2.459 150 E HA 0.105 4.455 4.350 -0.000 0.000 0.264 150 E C -0.479 176.128 176.600 0.011 0.000 1.055 150 E CA 0.284 56.689 56.400 0.008 0.000 0.957 150 E CB 0.154 29.857 29.700 0.006 0.000 0.952 150 E HN 0.644 nan 8.360 nan 0.000 0.448 151 A N 4.016 126.853 122.820 0.029 0.000 2.511 151 A HA 0.279 4.599 4.320 -0.000 0.000 0.242 151 A C -1.819 175.780 177.584 0.026 0.000 1.069 151 A CA -0.930 51.143 52.037 0.061 0.000 0.763 151 A CB -0.614 18.456 19.000 0.117 0.000 1.001 151 A HN 0.333 nan 8.150 nan 0.000 0.498 152 P HA 0.081 nan 4.420 nan 0.000 0.271 152 P C -0.334 176.860 177.300 -0.177 0.000 1.233 152 P CA 0.251 63.189 63.100 -0.269 0.000 0.795 152 P CB 0.378 31.704 31.700 -0.623 0.000 0.936 153 K N 1.116 121.356 120.400 -0.268 0.000 2.182 153 K HA 0.470 4.790 4.320 -0.000 0.000 0.262 153 K C -0.955 175.441 176.600 -0.340 0.000 0.957 153 K CA -0.359 55.862 56.287 -0.109 0.000 0.842 153 K CB 0.878 33.353 32.500 -0.042 0.000 1.099 153 K HN 0.390 nan 8.250 nan 0.000 0.438 154 Y N 0.142 120.424 120.300 -0.030 0.000 2.512 154 Y HA 0.068 4.618 4.550 -0.000 0.000 0.348 154 Y C 0.799 176.687 175.900 -0.020 0.000 0.990 154 Y CA -0.852 57.199 58.100 -0.083 0.000 1.033 154 Y CB 1.790 40.115 38.460 -0.225 0.000 1.259 154 Y HN 0.662 nan 8.280 nan 0.000 0.461 155 D N 0.490 120.987 120.400 0.163 0.000 2.097 155 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 155 D C -0.246 176.116 176.300 0.104 0.000 0.989 155 D CA 1.855 55.919 54.000 0.106 0.000 0.827 155 D CB 0.386 41.235 40.800 0.082 0.000 0.966 155 D HN 0.541 nan 8.370 nan 0.000 0.456 156 D N -1.101 119.354 120.400 0.092 0.000 2.738 156 D HA -0.012 4.628 4.640 -0.000 0.000 0.218 156 D C 0.515 176.777 176.300 -0.064 0.000 1.345 156 D CA -0.323 53.709 54.000 0.052 0.000 0.943 156 D CB 1.688 42.529 40.800 0.068 0.000 1.514 156 D HN -0.029 nan 8.370 nan 0.000 0.585 157 V N 5.013 124.803 119.914 -0.206 0.000 2.358 157 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 157 V C 1.937 177.824 176.094 -0.345 0.000 1.047 157 V CA 1.638 63.580 62.300 -0.596 0.000 1.035 157 V CB -0.540 30.891 31.823 -0.653 0.000 0.658 157 V HN 0.621 nan 8.190 nan 0.000 0.452 158 F N 1.276 121.115 119.950 -0.184 0.000 2.134 158 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 158 F C 2.207 177.978 175.800 -0.049 0.000 1.097 158 F CA 1.900 59.858 58.000 -0.071 0.000 1.264 158 F CB -0.602 38.355 39.000 -0.071 0.000 1.001 158 F HN 0.183 nan 8.300 nan 0.000 0.479 159 A N -0.256 122.586 122.820 0.037 0.000 1.902 159 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 159 A C 2.054 179.577 177.584 -0.102 0.000 1.181 159 A CA 1.803 53.846 52.037 0.011 0.000 0.623 159 A CB -0.872 18.172 19.000 0.073 0.000 0.818 159 A HN 0.453 nan 8.150 nan 0.000 0.443 160 E N 0.016 120.117 120.200 -0.164 0.000 2.106 160 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 160 E C 1.829 178.212 176.600 -0.362 0.000 0.984 160 E CA 1.427 57.713 56.400 -0.190 0.000 0.806 160 E CB -0.433 29.173 29.700 -0.156 0.000 0.750 160 E HN 0.244 nan 8.360 nan 0.000 0.458 161 V N 1.061 120.605 119.914 -0.618 0.000 2.343 161 V HA -0.238 3.881 4.120 -0.000 0.000 0.247 161 V C 2.231 177.994 176.094 -0.551 0.000 1.051 161 V CA 1.981 63.765 62.300 -0.860 0.000 1.036 161 V CB -0.792 30.512 31.823 -0.864 0.000 0.654 161 V HN 0.327 nan 8.190 nan 0.000 0.451 162 N N 0.673 119.230 118.700 -0.239 0.000 2.120 162 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 162 N C 1.914 177.553 175.510 0.214 0.000 1.024 162 N CA 1.642 54.784 53.050 0.153 0.000 0.852 162 N CB -0.156 38.319 38.487 -0.020 0.000 1.003 162 N HN 0.600 nan 8.380 nan 0.000 0.424 163 R N -1.158 119.382 120.500 0.067 0.000 2.153 163 R HA -0.070 4.269 4.340 -0.000 0.000 0.218 163 R C 2.093 178.448 176.300 0.092 0.000 1.072 163 R CA 1.015 57.175 56.100 0.100 0.000 0.990 163 R CB -1.057 29.279 30.300 0.060 0.000 0.889 163 R HN 0.357 nan 8.270 nan 0.000 0.452 164 Y N 0.662 120.907 120.300 -0.092 0.000 2.114 164 Y HA -0.123 4.427 4.550 -0.001 0.000 0.284 164 Y C 1.369 177.259 175.900 -0.016 0.000 1.143 164 Y CA 1.655 59.705 58.100 -0.083 0.000 1.135 164 Y CB -0.223 38.151 38.460 -0.144 0.000 0.980 164 Y HN -0.021 nan 8.280 nan 0.000 0.499 165 F N 0.276 120.216 119.950 -0.016 0.000 2.171 165 F HA -0.221 4.306 4.527 -0.001 0.000 0.300 165 F C 2.347 178.007 175.800 -0.234 0.000 1.090 165 F CA 1.122 58.969 58.000 -0.256 0.000 1.293 165 F CB -1.164 37.527 39.000 -0.515 0.000 1.013 165 F HN 0.106 nan 8.300 nan 0.000 0.486 166 I N -0.140 120.545 120.570 0.192 0.000 2.163 166 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 166 I C 2.547 178.685 176.117 0.035 0.000 1.085 166 I CA 1.798 63.212 61.300 0.190 0.000 1.347 166 I CB -0.494 37.654 38.000 0.248 0.000 1.044 166 I HN 0.189 nan 8.210 nan 0.000 0.408 167 E N 0.500 120.679 120.200 -0.035 0.000 2.077 167 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 167 E C 2.171 178.671 176.600 -0.166 0.000 0.989 167 E CA 1.057 57.397 56.400 -0.100 0.000 0.800 167 E CB 0.139 29.762 29.700 -0.128 0.000 0.746 167 E HN 0.419 nan 8.360 nan 0.000 0.452 168 Q N 0.152 119.787 119.800 -0.275 0.000 2.230 168 Q HA -0.067 4.272 4.340 -0.000 0.000 0.202 168 Q C 2.273 178.185 176.000 -0.147 0.000 0.963 168 Q CA 0.771 56.421 55.803 -0.256 0.000 0.866 168 Q CB -0.051 28.473 28.738 -0.356 0.000 0.931 168 Q HN 0.473 nan 8.270 nan 0.000 0.452 169 I N 0.494 120.991 120.570 -0.121 0.000 2.252 169 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 169 I C 2.312 178.395 176.117 -0.057 0.000 1.102 169 I CA 0.914 62.157 61.300 -0.095 0.000 1.385 169 I CB -0.411 37.539 38.000 -0.083 0.000 1.064 169 I HN 0.048 nan 8.210 nan 0.000 0.414 170 A N 1.043 123.839 122.820 -0.041 0.000 1.883 170 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 170 A C 2.438 180.000 177.584 -0.036 0.000 1.186 170 A CA 2.102 54.123 52.037 -0.026 0.000 0.624 170 A CB -0.745 18.246 19.000 -0.015 0.000 0.822 170 A HN 0.380 nan 8.150 nan 0.000 0.444 171 R N -0.784 119.683 120.500 -0.055 0.000 2.091 171 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 171 R C 2.099 178.370 176.300 -0.047 0.000 1.136 171 R CA 2.105 58.173 56.100 -0.053 0.000 0.959 171 R CB -0.747 29.508 30.300 -0.074 0.000 0.856 171 R HN 0.540 nan 8.270 nan 0.000 0.437 172 C N 0.490 119.757 119.300 -0.055 0.000 2.435 172 C HA 0.019 4.479 4.460 -0.000 0.000 0.279 172 C C 2.318 177.287 174.990 -0.036 0.000 1.321 172 C CA 0.566 59.555 59.018 -0.048 0.000 1.752 172 C CB -0.649 27.056 27.740 -0.059 0.000 1.959 172 C HN 0.598 nan 8.230 nan 0.000 0.500 173 E N 0.083 120.264 120.200 -0.032 0.000 2.152 173 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 173 E C 2.218 178.808 176.600 -0.017 0.000 0.983 173 E CA 0.765 57.152 56.400 -0.021 0.000 0.818 173 E CB -0.044 29.648 29.700 -0.014 0.000 0.758 173 E HN 0.663 nan 8.360 nan 0.000 0.467 174 Q N -0.420 119.369 119.800 -0.019 0.000 2.224 174 Q HA -0.039 4.300 4.340 -0.000 0.000 0.203 174 Q C 1.580 177.570 176.000 -0.016 0.000 0.970 174 Q CA 1.060 56.854 55.803 -0.016 0.000 0.865 174 Q CB 0.159 28.887 28.738 -0.017 0.000 0.922 174 Q HN 0.137 nan 8.270 nan 0.000 0.445 175 A N -0.231 122.577 122.820 -0.020 0.000 2.337 175 A HA 0.375 4.695 4.320 -0.000 0.000 0.227 175 A C 1.281 178.854 177.584 -0.018 0.000 1.259 175 A CA 0.577 52.602 52.037 -0.020 0.000 0.870 175 A CB -0.214 18.771 19.000 -0.024 0.000 0.927 175 A HN 0.404 nan 8.150 nan 0.000 0.497 176 G N -0.674 108.116 108.800 -0.016 0.000 2.143 176 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.249 176 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.249 176 G C 0.036 174.928 174.900 -0.014 0.000 0.981 176 G CA 0.243 45.336 45.100 -0.013 0.000 0.665 176 G HN 0.481 nan 8.290 nan 0.000 0.528 177 I N 1.672 122.231 120.570 -0.018 0.000 2.325 177 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 177 I C 1.119 177.226 176.117 -0.017 0.000 1.019 177 I CA -0.360 60.929 61.300 -0.019 0.000 1.302 177 I CB 1.416 39.400 38.000 -0.027 0.000 1.401 177 I HN 0.305 nan 8.210 nan 0.000 0.485 178 A N 6.265 129.080 122.820 -0.008 0.000 2.498 178 A HA 0.058 4.378 4.320 -0.000 0.000 0.239 178 A C 1.483 179.059 177.584 -0.014 0.000 1.068 178 A CA -0.155 51.879 52.037 -0.005 0.000 0.766 178 A CB 0.251 19.256 19.000 0.008 0.000 1.003 178 A HN 0.925 nan 8.150 nan 0.000 0.497 179 K N 0.679 121.070 120.400 -0.016 0.000 2.160 179 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 179 K C 1.128 177.708 176.600 -0.033 0.000 1.047 179 K CA 2.142 58.412 56.287 -0.029 0.000 0.930 179 K CB -0.062 32.431 32.500 -0.013 0.000 0.720 179 K HN 0.773 nan 8.250 nan 0.000 0.450 180 E N 0.409 120.602 120.200 -0.012 0.000 2.333 180 E HA -0.119 4.230 4.350 -0.000 0.000 0.198 180 E C 0.983 177.578 176.600 -0.009 0.000 1.007 180 E CA 1.076 57.473 56.400 -0.005 0.000 0.845 180 E CB 0.154 29.869 29.700 0.024 0.000 0.766 180 E HN 0.240 nan 8.360 nan 0.000 0.507 181 K N -0.391 120.003 120.400 -0.010 0.000 2.374 181 K HA 0.207 4.527 4.320 -0.000 0.000 0.196 181 K C -0.141 176.437 176.600 -0.037 0.000 1.023 181 K CA -0.109 56.175 56.287 -0.006 0.000 1.103 181 K CB 0.467 32.971 32.500 0.007 0.000 0.848 181 K HN 0.042 nan 8.250 nan 0.000 0.528 182 L N 1.620 122.802 121.223 -0.069 0.000 2.357 182 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 182 L C -0.490 176.297 176.870 -0.139 0.000 1.080 182 L CA -0.887 53.888 54.840 -0.109 0.000 0.803 182 L CB 0.740 42.712 42.059 -0.144 0.000 1.174 182 L HN -0.095 nan 8.230 nan 0.000 0.443 183 L N 3.144 124.274 121.223 -0.155 0.000 2.370 183 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 183 L C -0.556 176.151 176.870 -0.272 0.000 1.002 183 L CA -0.188 54.544 54.840 -0.179 0.000 0.818 183 L CB 1.922 43.915 42.059 -0.110 0.000 1.325 183 L HN 0.357 nan 8.230 nan 0.000 0.418 184 L N 1.273 122.270 121.223 -0.376 0.000 2.334 184 L HA 0.673 5.012 4.340 -0.000 0.000 0.273 184 L C -1.047 175.623 176.870 -0.335 0.000 1.013 184 L CA -0.534 53.911 54.840 -0.657 0.000 0.816 184 L CB 1.903 43.239 42.059 -1.204 0.000 1.278 184 L HN 0.525 nan 8.230 nan 0.000 0.431 185 D N 2.559 122.877 120.400 -0.138 0.000 2.575 185 D HA 0.311 4.951 4.640 -0.000 0.000 0.250 185 D C -2.261 174.148 176.300 0.182 0.000 1.279 185 D CA -1.855 52.174 54.000 0.049 0.000 0.925 185 D CB 2.743 43.569 40.800 0.044 0.000 1.261 185 D HN 0.081 nan 8.370 nan 0.000 0.567 186 P HA 0.122 nan 4.420 nan 0.000 0.228 186 P C 0.500 177.614 177.300 -0.311 0.000 1.151 186 P CA 0.805 63.711 63.100 -0.324 0.000 0.770 186 P CB 0.183 31.523 31.700 -0.601 0.000 0.786 187 G N -0.811 107.918 108.800 -0.117 0.000 2.385 187 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.294 187 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.294 187 G C -0.266 174.703 174.900 0.116 0.000 1.070 187 G CA -0.702 44.441 45.100 0.072 0.000 1.172 187 G HN 0.110 nan 8.290 nan 0.000 0.516 188 F N 0.031 120.072 119.950 0.152 0.000 2.607 188 F HA 0.361 4.889 4.527 0.000 0.000 0.374 188 F C 1.850 177.655 175.800 0.007 0.000 1.104 188 F CA 1.864 59.905 58.000 0.069 0.000 1.296 188 F CB 0.975 39.984 39.000 0.015 0.000 1.085 188 F HN 1.042 nan 8.300 nan 0.000 0.584 189 G N 2.278 111.138 108.800 0.100 0.000 2.199 189 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 189 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 189 G C -0.137 174.525 174.900 -0.396 0.000 0.982 189 G CA -0.457 44.546 45.100 -0.163 0.000 0.632 189 G HN 0.451 nan 8.290 nan 0.000 0.529 190 F N 1.127 121.105 119.950 0.046 0.000 2.311 190 F HA 0.549 5.075 4.527 -0.001 0.000 0.371 190 F C 1.250 177.050 175.800 -0.000 0.000 1.083 190 F CA -0.013 57.987 58.000 -0.000 0.000 1.113 190 F CB 1.491 40.458 39.000 -0.054 0.000 1.349 190 F HN 0.778 nan 8.300 nan 0.000 0.470 191 G N 2.316 111.200 108.800 0.141 0.000 2.160 191 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 191 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 191 G C -0.216 174.860 174.900 0.293 0.000 1.022 191 G CA -0.363 44.833 45.100 0.159 0.000 0.741 191 G HN 0.528 nan 8.290 nan 0.000 0.508 192 K N -0.116 120.443 120.400 0.265 0.000 2.464 192 K HA 0.507 4.827 4.320 -0.000 0.000 0.253 192 K C -0.019 176.746 176.600 0.274 0.000 0.933 192 K CA -0.818 55.717 56.287 0.414 0.000 0.801 192 K CB 1.444 34.111 32.500 0.278 0.000 1.271 192 K HN 0.276 nan 8.250 nan 0.000 0.430 193 N N 1.401 120.237 118.700 0.228 0.000 2.448 193 N HA 0.115 4.855 4.740 -0.000 0.000 0.274 193 N C 0.726 176.251 175.510 0.024 0.000 1.239 193 N CA -0.726 52.335 53.050 0.018 0.000 0.982 193 N CB 0.205 38.623 38.487 -0.115 0.000 1.199 193 N HN 0.485 nan 8.380 nan 0.000 0.576 194 L N -0.033 121.216 121.223 0.044 0.000 2.021 194 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 194 L C 1.915 178.904 176.870 0.198 0.000 1.074 194 L CA 2.016 56.944 54.840 0.146 0.000 0.760 194 L CB -1.008 41.130 42.059 0.131 0.000 0.889 194 L HN 0.672 nan 8.230 nan 0.000 0.433 195 S N -1.494 114.241 115.700 0.059 0.000 2.368 195 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 195 S C 1.749 176.442 174.600 0.154 0.000 1.030 195 S CA 1.522 59.775 58.200 0.089 0.000 0.999 195 S CB -0.772 62.423 63.200 -0.008 0.000 0.844 195 S HN 0.687 nan 8.310 nan 0.000 0.459 196 H N 1.401 120.563 119.070 0.153 0.000 2.353 196 H HA -0.006 4.550 4.556 -0.001 0.000 0.300 196 H C 2.175 177.567 175.328 0.107 0.000 1.090 196 H CA 1.109 57.221 56.048 0.108 0.000 1.327 196 H CB -0.054 29.769 29.762 0.101 0.000 1.383 196 H HN 0.254 nan 8.280 nan 0.000 0.508 197 N N 0.491 119.326 118.700 0.226 0.000 2.069 197 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 197 N C 1.560 177.141 175.510 0.120 0.000 1.031 197 N CA 1.310 54.477 53.050 0.195 0.000 0.852 197 N CB -0.489 38.041 38.487 0.070 0.000 1.018 197 N HN 0.387 nan 8.380 nan 0.000 0.423 198 Y N 1.320 121.750 120.300 0.217 0.000 2.373 198 Y HA 0.026 4.575 4.550 -0.001 0.000 0.293 198 Y C 2.631 178.638 175.900 0.180 0.000 1.129 198 Y CA 0.621 58.822 58.100 0.168 0.000 1.226 198 Y CB -0.253 38.262 38.460 0.092 0.000 1.000 198 Y HN 0.002 nan 8.280 nan 0.000 0.549 199 S N -0.237 115.631 115.700 0.280 0.000 2.368 199 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 199 S C 1.925 176.665 174.600 0.234 0.000 1.030 199 S CA 1.051 59.381 58.200 0.216 0.000 0.999 199 S CB -0.436 62.880 63.200 0.194 0.000 0.844 199 S HN 0.211 nan 8.310 nan 0.000 0.459 200 L N 0.904 122.295 121.223 0.280 0.000 2.093 200 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 200 L C 2.074 179.238 176.870 0.490 0.000 1.085 200 L CA 1.225 56.275 54.840 0.350 0.000 0.755 200 L CB -1.029 41.085 42.059 0.091 0.000 0.904 200 L HN 0.275 nan 8.230 nan 0.000 0.435 201 L N -0.493 121.037 121.223 0.513 0.000 2.093 201 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 201 L C 2.455 179.471 176.870 0.243 0.000 1.085 201 L CA 1.872 56.929 54.840 0.361 0.000 0.755 201 L CB -0.825 41.282 42.059 0.079 0.000 0.904 201 L HN 0.194 nan 8.230 nan 0.000 0.435 202 A N -0.520 122.427 122.820 0.212 0.000 1.969 202 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 202 A C 2.070 179.708 177.584 0.089 0.000 1.169 202 A CA 1.421 53.541 52.037 0.139 0.000 0.635 202 A CB -0.401 18.672 19.000 0.123 0.000 0.810 202 A HN 0.523 nan 8.150 nan 0.000 0.445 203 R N -1.022 119.533 120.500 0.091 0.000 2.586 203 R HA 0.275 4.615 4.340 -0.000 0.000 0.336 203 R C 1.068 177.393 176.300 0.041 0.000 1.060 203 R CA -0.296 55.785 56.100 -0.031 0.000 1.079 203 R CB -0.040 30.119 30.300 -0.236 0.000 1.317 203 R HN 0.379 nan 8.270 nan 0.000 0.568 204 L N 1.162 122.510 121.223 0.209 0.000 2.131 204 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 204 L C 2.204 179.190 176.870 0.195 0.000 1.092 204 L CA 1.779 56.823 54.840 0.339 0.000 0.759 204 L CB -0.287 41.985 42.059 0.354 0.000 0.903 204 L HN 0.229 nan 8.230 nan 0.000 0.435 205 A N -1.051 121.852 122.820 0.140 0.000 2.024 205 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 205 A C 2.158 179.828 177.584 0.143 0.000 1.164 205 A CA 1.759 53.908 52.037 0.188 0.000 0.643 205 A CB -0.577 18.529 19.000 0.177 0.000 0.806 205 A HN 0.621 nan 8.150 nan 0.000 0.451 206 E N -1.251 118.955 120.200 0.010 0.000 2.268 206 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 206 E C 0.833 177.513 176.600 0.133 0.000 0.995 206 E CA 0.691 57.090 56.400 -0.002 0.000 0.836 206 E CB -0.184 29.389 29.700 -0.212 0.000 0.763 206 E HN 0.736 nan 8.360 nan 0.000 0.491 207 F N -0.203 119.924 119.950 0.296 0.000 2.802 207 F HA 0.021 4.547 4.527 -0.001 0.000 0.300 207 F C 1.521 177.380 175.800 0.099 0.000 1.168 207 F CA 0.628 58.798 58.000 0.283 0.000 1.433 207 F CB -0.319 38.830 39.000 0.249 0.000 1.115 207 F HN 0.110 nan 8.300 nan 0.000 0.582 208 H N -1.967 117.301 119.070 0.329 0.000 2.546 208 H HA -0.125 4.430 4.556 -0.001 0.000 0.277 208 H C 2.042 177.432 175.328 0.103 0.000 1.004 208 H CA 1.152 57.326 56.048 0.209 0.000 1.231 208 H CB -0.218 29.649 29.762 0.174 0.000 1.382 208 H HN 0.466 nan 8.280 nan 0.000 0.580 209 H N -1.440 117.716 119.070 0.143 0.000 2.489 209 H HA -0.126 4.430 4.556 -0.001 0.000 0.293 209 H C 1.224 176.514 175.328 -0.064 0.000 1.066 209 H CA 1.213 57.255 56.048 -0.010 0.000 1.305 209 H CB -0.673 29.015 29.762 -0.124 0.000 1.386 209 H HN 0.235 nan 8.280 nan 0.000 0.551 210 F N 0.487 120.105 119.950 -0.552 0.000 2.407 210 F HA -0.010 4.517 4.527 -0.001 0.000 0.299 210 F C 1.002 176.734 175.800 -0.114 0.000 1.097 210 F CA 0.987 58.792 58.000 -0.326 0.000 1.422 210 F CB -0.640 38.177 39.000 -0.306 0.000 1.067 210 F HN 0.245 nan 8.300 nan 0.000 0.539 211 N N 0.863 119.641 118.700 0.130 0.000 2.714 211 N HA -0.221 4.519 4.740 -0.000 0.000 0.252 211 N C -1.038 174.507 175.510 0.059 0.000 1.014 211 N CA 0.332 53.449 53.050 0.112 0.000 0.735 211 N CB -1.204 37.327 38.487 0.073 0.000 0.924 211 N HN 0.256 nan 8.380 nan 0.000 0.540 212 L N -0.328 120.929 121.223 0.058 0.000 2.341 212 L HA 0.685 5.024 4.340 -0.000 0.000 0.267 212 L C -1.907 174.906 176.870 -0.095 0.000 1.009 212 L CA -2.174 52.631 54.840 -0.058 0.000 0.819 212 L CB 1.747 43.728 42.059 -0.130 0.000 1.323 212 L HN -0.039 nan 8.230 nan 0.000 0.425 213 P HA 0.190 nan 4.420 nan 0.000 0.271 213 P C -1.231 176.044 177.300 -0.043 0.000 1.218 213 P CA -0.075 62.810 63.100 -0.358 0.000 0.780 213 P CB 0.455 31.928 31.700 -0.378 0.000 0.901 214 L N 2.874 124.256 121.223 0.265 0.000 2.313 214 L HA 0.526 4.865 4.340 -0.000 0.000 0.283 214 L C -0.003 176.957 176.870 0.150 0.000 1.013 214 L CA -0.719 54.215 54.840 0.158 0.000 0.816 214 L CB 1.185 43.360 42.059 0.194 0.000 1.236 214 L HN 0.280 nan 8.230 nan 0.000 0.419 215 L N 4.049 125.311 121.223 0.066 0.000 2.329 215 L HA 0.777 5.117 4.340 -0.000 0.000 0.279 215 L C -1.129 175.806 176.870 0.109 0.000 1.014 215 L CA -0.518 54.368 54.840 0.076 0.000 0.814 215 L CB 2.074 44.154 42.059 0.035 0.000 1.257 215 L HN 0.374 nan 8.230 nan 0.000 0.424 216 V N 3.200 123.193 119.914 0.131 0.000 2.841 216 V HA 0.767 4.887 4.120 -0.000 0.000 0.310 216 V C -0.162 176.014 176.094 0.136 0.000 1.090 216 V CA -0.252 62.164 62.300 0.193 0.000 0.930 216 V CB 2.124 34.061 31.823 0.191 0.000 1.014 216 V HN 0.842 nan 8.190 nan 0.000 0.425 217 G N 3.973 112.882 108.800 0.182 0.000 3.113 217 G HA2 0.482 4.442 3.960 -0.000 0.000 0.301 217 G HA3 0.482 4.442 3.960 -0.000 0.000 0.301 217 G C -0.302 174.658 174.900 0.100 0.000 1.606 217 G CA -0.293 44.876 45.100 0.115 0.000 1.060 217 G HN 0.627 nan 8.290 nan 0.000 0.540 218 M N 0.835 120.426 119.600 -0.015 0.000 2.333 218 M HA 0.205 4.685 4.480 -0.000 0.000 0.257 218 M C 1.516 177.806 176.300 -0.016 0.000 1.078 218 M CA -0.114 55.137 55.300 -0.081 0.000 1.005 218 M CB 0.945 33.383 32.600 -0.271 0.000 1.444 218 M HN 0.430 nan 8.290 nan 0.000 0.496 219 S N 1.591 117.307 115.700 0.028 0.000 2.673 219 S HA 0.003 4.473 4.470 -0.000 0.000 0.308 219 S C 0.888 175.595 174.600 0.177 0.000 1.246 219 S CA 0.633 58.897 58.200 0.106 0.000 1.077 219 S CB -0.041 63.229 63.200 0.116 0.000 0.814 219 S HN 0.580 nan 8.310 nan 0.000 0.503 220 R N 1.138 121.708 120.500 0.117 0.000 3.932 220 R HA -0.174 4.166 4.340 -0.000 0.000 0.318 220 R C -0.020 176.303 176.300 0.038 0.000 1.219 220 R CA 1.242 57.379 56.100 0.062 0.000 0.889 220 R CB -1.502 28.808 30.300 0.016 0.000 1.309 220 R HN 0.619 nan 8.270 nan 0.000 0.537 221 K N -0.278 120.142 120.400 0.033 0.000 2.117 221 K HA 0.235 4.554 4.320 -0.000 0.000 0.240 221 K C 1.257 177.858 176.600 0.002 0.000 1.031 221 K CA -0.140 56.150 56.287 0.006 0.000 0.909 221 K CB 0.615 33.108 32.500 -0.013 0.000 1.097 221 K HN -0.097 nan 8.250 nan 0.000 0.492 222 S N 1.280 116.974 115.700 -0.010 0.000 2.387 222 S HA -0.210 4.260 4.470 -0.000 0.000 0.230 222 S C 1.913 176.535 174.600 0.037 0.000 1.035 222 S CA 1.952 60.156 58.200 0.005 0.000 1.014 222 S CB -0.325 62.871 63.200 -0.006 0.000 0.836 222 S HN 0.642 nan 8.310 nan 0.000 0.466 223 M N -0.033 119.589 119.600 0.035 0.000 2.346 223 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 223 M C 1.647 178.056 176.300 0.181 0.000 1.064 223 M CA 1.628 56.987 55.300 0.099 0.000 1.083 223 M CB -0.756 31.802 32.600 -0.070 0.000 1.399 223 M HN 0.204 nan 8.290 nan 0.000 0.435 224 I N 0.847 121.474 120.570 0.094 0.000 2.556 224 I HA 0.091 4.260 4.170 -0.000 0.000 0.251 224 I C 2.827 178.980 176.117 0.061 0.000 1.105 224 I CA 0.890 62.247 61.300 0.095 0.000 1.436 224 I CB -0.808 37.224 38.000 0.053 0.000 1.139 224 I HN 0.387 nan 8.210 nan 0.000 0.438 225 G N 0.270 109.093 108.800 0.038 0.000 2.442 225 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 225 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 225 G C 1.592 176.506 174.900 0.024 0.000 1.141 225 G CA 0.656 45.770 45.100 0.023 0.000 0.763 225 G HN 0.376 nan 8.290 nan 0.000 0.554 226 Q N -0.889 118.932 119.800 0.036 0.000 2.083 226 Q HA 0.076 4.416 4.340 -0.000 0.000 0.198 226 Q C 2.484 178.500 176.000 0.027 0.000 0.969 226 Q CA 0.769 56.591 55.803 0.032 0.000 0.838 226 Q CB -0.204 28.559 28.738 0.042 0.000 0.900 226 Q HN 0.409 nan 8.270 nan 0.000 0.436 227 L N 0.241 121.491 121.223 0.045 0.000 2.083 227 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 227 L C 1.604 178.469 176.870 -0.009 0.000 1.083 227 L CA 1.708 56.551 54.840 0.005 0.000 0.752 227 L CB 0.002 42.059 42.059 -0.002 0.000 0.899 227 L HN 0.171 nan 8.230 nan 0.000 0.433 228 L N -1.227 120.000 121.223 0.006 0.000 2.616 228 L HA 0.139 4.479 4.340 -0.000 0.000 0.229 228 L C 0.851 177.720 176.870 -0.002 0.000 1.110 228 L CA 0.238 55.077 54.840 -0.002 0.000 0.884 228 L CB -0.152 41.909 42.059 0.004 0.000 1.115 228 L HN 0.404 nan 8.230 nan 0.000 0.481 229 N N 1.376 120.077 118.700 0.002 0.000 2.758 229 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 229 N C -0.519 174.990 175.510 -0.001 0.000 1.076 229 N CA 0.511 53.561 53.050 0.000 0.000 0.696 229 N CB -0.494 37.991 38.487 -0.004 0.000 0.979 229 N HN 0.224 nan 8.380 nan 0.000 0.550 230 V N -2.646 117.269 119.914 0.001 0.000 3.019 230 V HA 0.962 5.082 4.120 -0.000 0.000 0.317 230 V C 1.228 177.321 176.094 -0.003 0.000 1.094 230 V CA -0.135 62.164 62.300 -0.001 0.000 1.000 230 V CB 1.702 33.525 31.823 -0.001 0.000 1.060 230 V HN 0.106 nan 8.190 nan 0.000 0.443 231 G N 0.454 109.251 108.800 -0.006 0.000 2.588 231 G HA2 0.483 4.443 3.960 -0.000 0.000 0.278 231 G HA3 0.483 4.443 3.960 -0.000 0.000 0.278 231 G C -1.781 173.110 174.900 -0.014 0.000 1.307 231 G CA -0.994 44.100 45.100 -0.010 0.000 1.016 231 G HN 0.657 nan 8.290 nan 0.000 0.503 232 P HA -0.090 nan 4.420 nan 0.000 0.218 232 P C 1.959 179.233 177.300 -0.043 0.000 1.148 232 P CA 1.977 65.056 63.100 -0.035 0.000 0.822 232 P CB 0.229 31.901 31.700 -0.046 0.000 0.784 233 S N -1.673 114.005 115.700 -0.035 0.000 2.548 233 S HA 0.080 4.550 4.470 -0.000 0.000 0.215 233 S C 1.094 175.682 174.600 -0.020 0.000 0.976 233 S CA 0.036 58.215 58.200 -0.034 0.000 0.908 233 S CB -0.639 62.542 63.200 -0.032 0.000 0.781 233 S HN 0.176 nan 8.310 nan 0.000 0.519 234 E N 0.719 120.910 120.200 -0.014 0.000 2.496 234 E HA 0.264 4.614 4.350 -0.000 0.000 0.202 234 E C 0.816 177.415 176.600 -0.002 0.000 1.021 234 E CA -0.249 56.147 56.400 -0.007 0.000 1.015 234 E CB 0.243 29.939 29.700 -0.007 0.000 1.102 234 E HN 0.415 nan 8.360 nan 0.000 0.452 235 R N 0.328 120.827 120.500 -0.002 0.000 2.359 235 R HA 0.097 4.436 4.340 -0.000 0.000 0.231 235 R C 1.631 177.939 176.300 0.014 0.000 0.913 235 R CA -0.147 55.957 56.100 0.007 0.000 1.075 235 R CB 0.171 30.475 30.300 0.007 0.000 1.087 235 R HN 0.124 nan 8.270 nan 0.000 0.515 236 L N 0.533 121.763 121.223 0.012 0.000 1.976 236 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 236 L C 1.778 178.657 176.870 0.014 0.000 1.071 236 L CA 1.997 56.847 54.840 0.017 0.000 0.746 236 L CB -0.632 41.436 42.059 0.015 0.000 0.890 236 L HN 0.009 nan 8.230 nan 0.000 0.432 237 S N -0.045 115.660 115.700 0.009 0.000 2.380 237 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 237 S C 1.899 176.505 174.600 0.009 0.000 1.043 237 S CA 1.338 59.542 58.200 0.006 0.000 1.038 237 S CB -1.305 61.897 63.200 0.003 0.000 0.872 237 S HN 0.725 nan 8.310 nan 0.000 0.456 238 G N 0.902 109.710 108.800 0.014 0.000 2.402 238 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 238 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 238 G C 1.564 176.476 174.900 0.020 0.000 1.162 238 G CA 0.962 46.075 45.100 0.023 0.000 0.777 238 G HN 0.528 nan 8.290 nan 0.000 0.539 239 S N 0.567 116.277 115.700 0.017 0.000 2.356 239 S HA -0.029 4.441 4.470 -0.000 0.000 0.223 239 S C 2.302 176.903 174.600 0.002 0.000 1.032 239 S CA 0.817 59.025 58.200 0.012 0.000 1.005 239 S CB -0.289 62.931 63.200 0.034 0.000 0.867 239 S HN 0.295 nan 8.310 nan 0.000 0.449 240 L N 1.061 122.287 121.223 0.006 0.000 2.042 240 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 240 L C 2.818 179.684 176.870 -0.008 0.000 1.076 240 L CA 1.255 56.095 54.840 -0.000 0.000 0.749 240 L CB -0.794 41.266 42.059 0.001 0.000 0.893 240 L HN 0.341 nan 8.230 nan 0.000 0.432 241 A N -0.723 122.095 122.820 -0.004 0.000 1.877 241 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 241 A C 2.409 179.987 177.584 -0.010 0.000 1.186 241 A CA 1.904 53.938 52.037 -0.004 0.000 0.620 241 A CB -1.138 17.868 19.000 0.009 0.000 0.822 241 A HN 0.538 nan 8.150 nan 0.000 0.443 242 C N -1.019 118.269 119.300 -0.020 0.000 2.429 242 C HA 0.065 4.525 4.460 -0.000 0.000 0.277 242 C C 3.315 178.262 174.990 -0.072 0.000 1.262 242 C CA 0.681 59.658 59.018 -0.067 0.000 1.733 242 C CB -1.391 26.273 27.740 -0.128 0.000 2.010 242 C HN 0.704 nan 8.230 nan 0.000 0.483 243 A N 0.236 123.027 122.820 -0.048 0.000 1.908 243 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 243 A C 2.276 179.845 177.584 -0.025 0.000 1.181 243 A CA 2.255 54.272 52.037 -0.033 0.000 0.627 243 A CB -0.661 18.328 19.000 -0.018 0.000 0.818 243 A HN 0.387 nan 8.150 nan 0.000 0.445 244 V N -0.032 119.866 119.914 -0.026 0.000 2.379 244 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 244 V C 2.393 178.466 176.094 -0.036 0.000 1.044 244 V CA 1.736 64.016 62.300 -0.032 0.000 1.036 244 V CB -0.606 31.194 31.823 -0.039 0.000 0.664 244 V HN 0.562 nan 8.190 nan 0.000 0.453 245 I N 0.616 121.169 120.570 -0.028 0.000 2.226 245 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 245 I C 2.673 178.798 176.117 0.014 0.000 1.100 245 I CA 1.563 62.855 61.300 -0.013 0.000 1.374 245 I CB -0.584 37.418 38.000 0.005 0.000 1.057 245 I HN 0.291 nan 8.210 nan 0.000 0.413 246 A N 0.734 123.557 122.820 0.006 0.000 1.877 246 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 246 A C 2.527 180.138 177.584 0.046 0.000 1.186 246 A CA 1.930 53.990 52.037 0.038 0.000 0.620 246 A CB -0.913 18.095 19.000 0.013 0.000 0.822 246 A HN 0.427 nan 8.150 nan 0.000 0.443 247 A N -1.252 121.579 122.820 0.018 0.000 1.969 247 A HA -0.041 4.278 4.320 -0.000 0.000 0.218 247 A C 2.112 179.714 177.584 0.031 0.000 1.169 247 A CA 1.702 53.746 52.037 0.011 0.000 0.635 247 A CB -0.454 18.544 19.000 -0.003 0.000 0.810 247 A HN 0.422 nan 8.150 nan 0.000 0.445 248 M N -0.349 119.268 119.600 0.028 0.000 2.213 248 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 248 M C 1.742 178.151 176.300 0.182 0.000 1.062 248 M CA 1.353 56.689 55.300 0.060 0.000 1.105 248 M CB -1.170 31.364 32.600 -0.110 0.000 1.385 248 M HN 0.534 nan 8.290 nan 0.000 0.417 249 Q N -0.887 119.000 119.800 0.145 0.000 2.403 249 Q HA 0.220 4.559 4.340 -0.000 0.000 0.203 249 Q C 0.989 177.128 176.000 0.232 0.000 0.932 249 Q CA 0.430 56.352 55.803 0.199 0.000 0.945 249 Q CB 0.334 29.185 28.738 0.189 0.000 1.045 249 Q HN 0.723 nan 8.270 nan 0.000 0.511 250 G N 0.585 109.458 108.800 0.121 0.000 2.159 250 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.227 250 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.227 250 G C 0.247 175.066 174.900 -0.135 0.000 0.986 250 G CA -0.190 44.913 45.100 0.005 0.000 0.651 250 G HN 0.508 nan 8.290 nan 0.000 0.523 251 A N -0.276 122.528 122.820 -0.026 0.000 2.546 251 A HA 0.514 4.834 4.320 -0.000 0.000 0.243 251 A C 0.996 178.484 177.584 -0.160 0.000 1.063 251 A CA 1.445 53.466 52.037 -0.027 0.000 0.757 251 A CB 0.033 19.073 19.000 0.067 0.000 0.991 251 A HN 0.654 nan 8.150 nan 0.000 0.503 252 H N 1.592 120.716 119.070 0.090 0.000 2.465 252 H HA 0.312 4.869 4.556 0.000 0.000 0.289 252 H C -0.084 175.268 175.328 0.040 0.000 1.022 252 H CA 1.091 57.164 56.048 0.043 0.000 1.340 252 H CB 0.170 29.949 29.762 0.029 0.000 1.437 252 H HN 0.564 nan 8.280 nan 0.000 0.539 253 I N 0.961 121.627 120.570 0.159 0.000 2.533 253 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 253 I C -1.304 174.862 176.117 0.080 0.000 1.056 253 I CA -0.826 60.540 61.300 0.110 0.000 1.057 253 I CB 2.623 40.672 38.000 0.083 0.000 1.240 253 I HN -0.073 nan 8.210 nan 0.000 0.423 254 I N 5.813 126.419 120.570 0.060 0.000 2.418 254 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 254 I C -0.009 176.122 176.117 0.023 0.000 1.008 254 I CA -0.358 60.965 61.300 0.039 0.000 1.104 254 I CB 1.630 39.643 38.000 0.022 0.000 1.264 254 I HN 0.451 nan 8.210 nan 0.000 0.438 255 R N 6.642 127.150 120.500 0.015 0.000 2.229 255 R HA 0.757 5.097 4.340 -0.000 0.000 0.332 255 R C -1.130 175.135 176.300 -0.059 0.000 0.989 255 R CA -0.393 55.698 56.100 -0.016 0.000 0.842 255 R CB 0.890 31.192 30.300 0.002 0.000 1.119 255 R HN 0.593 nan 8.270 nan 0.000 0.456 256 V N 1.069 120.929 119.914 -0.089 0.000 3.130 256 V HA 0.419 4.539 4.120 -0.000 0.000 0.310 256 V C -0.171 175.819 176.094 -0.174 0.000 1.158 256 V CA -0.689 61.547 62.300 -0.106 0.000 1.029 256 V CB 2.065 33.882 31.823 -0.009 0.000 1.057 256 V HN 0.880 nan 8.190 nan 0.000 0.436 257 H N -0.460 118.637 119.070 0.045 0.000 2.451 257 H HA 0.277 4.833 4.556 -0.001 0.000 0.294 257 H C 0.072 175.433 175.328 0.056 0.000 1.028 257 H CA 1.152 57.236 56.048 0.060 0.000 1.349 257 H CB 0.390 30.185 29.762 0.054 0.000 1.444 257 H HN 0.716 nan 8.280 nan 0.000 0.538 258 D N 1.675 122.176 120.400 0.167 0.000 2.500 258 D HA 0.037 4.677 4.640 -0.000 0.000 0.219 258 D C 0.808 177.144 176.300 0.061 0.000 1.137 258 D CA 0.033 54.094 54.000 0.101 0.000 0.946 258 D CB 1.921 42.767 40.800 0.077 0.000 1.022 258 D HN 0.109 nan 8.370 nan 0.000 0.518 259 V N 2.529 122.474 119.914 0.052 0.000 2.261 259 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 259 V C 2.562 178.667 176.094 0.019 0.000 1.047 259 V CA 1.739 64.054 62.300 0.024 0.000 1.015 259 V CB -0.294 31.534 31.823 0.008 0.000 0.642 259 V HN 0.371 nan 8.190 nan 0.000 0.446 260 K N 0.814 121.227 120.400 0.021 0.000 2.034 260 K HA -0.267 4.053 4.320 -0.000 0.000 0.214 260 K C 1.928 178.535 176.600 0.012 0.000 1.051 260 K CA 2.298 58.594 56.287 0.015 0.000 0.931 260 K CB -0.375 32.136 32.500 0.018 0.000 0.715 260 K HN 0.451 nan 8.250 nan 0.000 0.446 261 E N -0.484 119.726 120.200 0.017 0.000 2.072 261 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 261 E C 2.032 178.638 176.600 0.010 0.000 0.985 261 E CA 1.859 58.267 56.400 0.013 0.000 0.801 261 E CB -0.392 29.318 29.700 0.017 0.000 0.750 261 E HN 0.401 nan 8.360 nan 0.000 0.452 262 T N 0.126 114.688 114.554 0.013 0.000 2.857 262 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 262 T C 2.003 176.705 174.700 0.004 0.000 1.048 262 T CA 0.898 63.003 62.100 0.008 0.000 1.139 262 T CB -0.238 68.637 68.868 0.011 0.000 0.874 262 T HN -0.040 nan 8.240 nan 0.000 0.455 263 V N 1.730 121.647 119.914 0.004 0.000 2.287 263 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 263 V C 2.512 178.603 176.094 -0.005 0.000 1.053 263 V CA 1.746 64.046 62.300 -0.000 0.000 1.027 263 V CB -0.592 31.231 31.823 -0.000 0.000 0.646 263 V HN 0.554 nan 8.190 nan 0.000 0.447 264 E N 0.228 120.426 120.200 -0.004 0.000 2.058 264 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 264 E C 2.308 178.903 176.600 -0.008 0.000 0.997 264 E CA 1.435 57.832 56.400 -0.006 0.000 0.801 264 E CB -0.376 29.322 29.700 -0.003 0.000 0.746 264 E HN 0.609 nan 8.360 nan 0.000 0.450 265 A N 0.904 123.720 122.820 -0.007 0.000 1.972 265 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 265 A C 2.073 179.650 177.584 -0.012 0.000 1.169 265 A CA 1.174 53.205 52.037 -0.010 0.000 0.635 265 A CB -0.238 18.756 19.000 -0.010 0.000 0.810 265 A HN 0.121 nan 8.150 nan 0.000 0.446 266 M N -0.631 118.964 119.600 -0.009 0.000 2.319 266 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 266 M C 2.054 178.348 176.300 -0.011 0.000 1.068 266 M CA 1.005 56.300 55.300 -0.008 0.000 1.118 266 M CB -1.101 31.497 32.600 -0.004 0.000 1.395 266 M HN 0.354 nan 8.290 nan 0.000 0.435 267 R N -0.463 120.028 120.500 -0.015 0.000 2.075 267 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 267 R C 2.235 178.526 176.300 -0.016 0.000 1.126 267 R CA 1.121 57.208 56.100 -0.021 0.000 0.963 267 R CB -0.828 29.458 30.300 -0.023 0.000 0.858 267 R HN 0.256 nan 8.270 nan 0.000 0.435 268 V N 0.760 120.666 119.914 -0.014 0.000 2.343 268 V HA -0.195 3.924 4.120 -0.000 0.000 0.247 268 V C 2.549 178.637 176.094 -0.010 0.000 1.051 268 V CA 1.465 63.758 62.300 -0.013 0.000 1.036 268 V CB -0.417 31.396 31.823 -0.017 0.000 0.654 268 V HN 0.048 nan 8.190 nan 0.000 0.451 269 V N -0.179 119.728 119.914 -0.012 0.000 2.332 269 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 269 V C 2.443 178.547 176.094 0.016 0.000 1.055 269 V CA 2.112 64.408 62.300 -0.006 0.000 1.038 269 V CB -0.628 31.189 31.823 -0.009 0.000 0.651 269 V HN 0.618 nan 8.190 nan 0.000 0.450 270 E N 0.182 120.387 120.200 0.009 0.000 2.051 270 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 270 E C 2.375 178.982 176.600 0.012 0.000 0.991 270 E CA 1.284 57.692 56.400 0.012 0.000 0.799 270 E CB -0.345 29.352 29.700 -0.005 0.000 0.748 270 E HN 0.584 nan 8.360 nan 0.000 0.449 271 A N 0.920 123.742 122.820 0.003 0.000 1.940 271 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 271 A C 2.350 179.947 177.584 0.022 0.000 1.176 271 A CA 2.029 54.069 52.037 0.005 0.000 0.631 271 A CB -0.794 18.206 19.000 -0.001 0.000 0.814 271 A HN 0.188 nan 8.150 nan 0.000 0.446 272 T N 0.024 114.598 114.554 0.034 0.000 2.851 272 T HA 0.036 4.386 4.350 -0.000 0.000 0.262 272 T C 1.749 176.517 174.700 0.113 0.000 1.043 272 T CA 1.244 63.385 62.100 0.068 0.000 1.140 272 T CB -0.267 68.634 68.868 0.054 0.000 0.872 272 T HN 0.361 nan 8.240 nan 0.000 0.446 273 L N 0.914 122.203 121.223 0.109 0.000 2.217 273 L HA 0.011 4.351 4.340 -0.000 0.000 0.211 273 L C 2.781 179.679 176.870 0.046 0.000 1.107 273 L CA 0.606 55.512 54.840 0.110 0.000 0.783 273 L CB -0.455 41.661 42.059 0.095 0.000 0.919 273 L HN 0.265 nan 8.230 nan 0.000 0.442 274 S N 0.023 115.743 115.700 0.034 0.000 2.399 274 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 274 S C 1.924 176.530 174.600 0.010 0.000 1.022 274 S CA 1.255 59.464 58.200 0.015 0.000 0.983 274 S CB 0.027 63.232 63.200 0.009 0.000 0.803 274 S HN 0.451 nan 8.310 nan 0.000 0.480 275 A N -0.056 122.776 122.820 0.020 0.000 2.238 275 A HA 0.335 4.655 4.320 -0.000 0.000 0.210 275 A C 0.935 178.524 177.584 0.009 0.000 1.179 275 A CA 0.053 52.099 52.037 0.016 0.000 0.827 275 A CB -0.095 18.920 19.000 0.026 0.000 0.856 275 A HN 0.366 nan 8.150 nan 0.000 0.488 276 K N 0.931 121.332 120.400 0.002 0.000 2.234 276 K HA 0.297 4.617 4.320 -0.000 0.000 0.282 276 K C 0.387 176.946 176.600 -0.068 0.000 1.039 276 K CA 0.023 56.280 56.287 -0.050 0.000 0.928 276 K CB 0.715 33.162 32.500 -0.090 0.000 1.039 276 K HN 0.233 nan 8.250 nan 0.000 0.470 277 E N 2.088 122.242 120.200 -0.077 0.000 2.209 277 E HA -0.216 4.133 4.350 -0.000 0.000 0.196 277 E C 0.154 176.712 176.600 -0.069 0.000 0.993 277 E CA 1.759 58.122 56.400 -0.061 0.000 0.819 277 E CB -0.086 29.581 29.700 -0.055 0.000 0.745 277 E HN 0.815 nan 8.360 nan 0.000 0.477 278 N N -1.295 117.344 118.700 -0.102 0.000 2.299 278 N HA 0.066 4.806 4.740 -0.000 0.000 0.246 278 N C -0.580 174.873 175.510 -0.095 0.000 1.254 278 N CA -0.284 52.711 53.050 -0.091 0.000 0.879 278 N CB 0.616 39.046 38.487 -0.095 0.000 1.214 278 N HN -0.235 nan 8.380 nan 0.000 0.510 279 K N 0.255 120.602 120.400 -0.089 0.000 3.020 279 K HA -0.245 4.074 4.320 -0.000 0.000 0.266 279 K C -0.584 175.983 176.600 -0.055 0.000 1.067 279 K CA 0.806 57.061 56.287 -0.053 0.000 0.780 279 K CB -1.852 30.627 32.500 -0.034 0.000 1.220 279 K HN 0.766 nan 8.250 nan 0.000 0.483 280 R N -0.505 119.926 120.500 -0.115 0.000 2.644 280 R HA 0.309 4.649 4.340 -0.000 0.000 0.257 280 R C -1.533 174.670 176.300 -0.163 0.000 1.082 280 R CA -0.639 55.435 56.100 -0.042 0.000 0.927 280 R CB 1.029 31.306 30.300 -0.039 0.000 1.258 280 R HN -0.023 nan 8.270 nan 0.000 0.459 281 Y N 1.401 121.711 120.300 0.018 0.000 2.330 281 Y HA 0.399 4.948 4.550 -0.002 0.000 0.336 281 Y C 0.334 176.256 175.900 0.037 0.000 1.036 281 Y CA -0.292 57.821 58.100 0.022 0.000 1.125 281 Y CB 2.017 40.489 38.460 0.020 0.000 1.194 281 Y HN 0.588 nan 8.280 nan 0.000 0.469 282 E N 0.000 120.285 120.200 0.141 0.000 2.725 282 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 282 E CA 0.000 56.451 56.400 0.086 0.000 0.976 282 E CB 0.000 29.719 29.700 0.032 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440