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 2pw6_1_A DATA FIRST_RESID 14 DATA SEQUENCE RXPALFLGHG XPXNVLEDNL YTRSWQKLGX TLPRPQAIVV VSAHWFTRGT DATA SEQUENCE GVTAXETXXX XXXXXXXXXX LYDTHYPAPG SPALAQRLVE LLAPIPVTLD DATA SEQUENCE KEAWGFDHGS WGVLIKXYPD ADIPXVQLSI DSSKPAAWHF EXGRKLAALR DATA SEQUENCE DEGIXLVASG NVVHNLRTVK WHGDSSPYPW ATSFNEYVKA NLTWQGPVEQ DATA SEQUENCE HPLVNYLDHE GGTLSNPTPE HYLPLLYVLG AWDGQEPITI PVEGIEXGSL DATA SEQUENCE SXLSVQIG 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.321 176.300 0.036 0.000 0.893 14 R CA 0.000 56.115 56.100 0.026 0.000 0.921 14 R CB 0.000 30.315 30.300 0.025 0.000 0.687 17 A N 0.995 123.864 122.820 0.081 0.000 2.324 17 A HA 0.759 5.079 4.320 0.000 0.000 0.330 17 A C -1.129 176.503 177.584 0.080 0.000 1.165 17 A CA -0.543 51.543 52.037 0.081 0.000 0.813 17 A CB 0.726 19.775 19.000 0.082 0.000 1.197 17 A HN 0.382 nan 8.150 nan 0.000 0.484 18 L N 1.687 122.959 121.223 0.081 0.000 2.409 18 L HA 0.493 4.833 4.340 0.000 0.000 0.272 18 L C -0.970 175.956 176.870 0.094 0.000 0.980 18 L CA -0.033 54.850 54.840 0.073 0.000 0.826 18 L CB 1.585 43.664 42.059 0.035 0.000 1.268 18 L HN 0.672 nan 8.230 nan 0.000 0.407 19 F N 5.205 125.136 119.950 -0.032 0.000 2.404 19 F HA 0.681 5.209 4.527 0.001 0.000 0.354 19 F C -1.279 174.492 175.800 -0.049 0.000 1.122 19 F CA -0.644 57.322 58.000 -0.058 0.000 1.080 19 F CB 0.771 39.724 39.000 -0.079 0.000 1.131 19 F HN 0.125 nan 8.300 nan 0.000 0.471 20 L N 5.879 126.597 121.223 -0.842 0.000 2.322 20 L HA 0.478 4.819 4.340 0.000 0.000 0.281 20 L C 0.507 176.813 176.870 -0.939 0.000 1.014 20 L CA -0.819 53.628 54.840 -0.655 0.000 0.815 20 L CB 1.015 42.782 42.059 -0.487 0.000 1.247 20 L HN 0.780 nan 8.230 nan 0.000 0.421 21 G N 2.573 111.054 108.800 -0.531 0.000 2.361 21 G HA2 0.335 4.295 3.960 0.000 0.000 0.260 21 G HA3 0.335 4.295 3.960 0.000 0.000 0.260 21 G C -0.046 174.771 174.900 -0.138 0.000 1.261 21 G CA -0.154 44.751 45.100 -0.324 0.000 0.897 21 G HN 0.833 nan 8.290 nan 0.000 0.499 22 H N 0.447 119.446 119.070 -0.118 0.000 2.737 22 H HA 0.862 5.417 4.556 -0.000 0.000 0.358 22 H C 0.123 175.485 175.328 0.056 0.000 1.187 22 H CA -0.784 55.227 56.048 -0.061 0.000 1.221 22 H CB 2.415 32.047 29.762 -0.216 0.000 1.799 22 H HN 0.764 nan 8.280 nan 0.000 0.568 28 V N -3.985 116.021 119.914 0.153 0.000 6.319 28 V HA 0.972 5.092 4.120 0.000 0.000 0.058 28 V C 1.522 177.661 176.094 0.075 0.000 0.814 28 V CA 2.139 64.501 62.300 0.103 0.000 1.109 28 V CB -0.482 nan 31.823 nan 0.000 2.076 28 V HN 2.699 nan 8.190 nan 0.000 0.532 29 L N -2.398 118.848 121.223 0.038 0.000 1.229 29 L HA 0.736 5.077 4.340 0.000 0.000 0.063 29 L C 0.732 177.605 176.870 0.005 0.000 1.500 29 L CA 1.716 56.571 54.840 0.024 0.000 1.141 29 L CB -0.789 nan 42.059 nan 0.000 2.299 29 L HN 2.429 nan 8.230 nan 0.000 0.443 30 E N 1.201 121.402 120.200 0.002 0.000 2.675 30 E HA 0.580 4.930 4.350 0.000 0.000 0.236 30 E C -0.189 176.397 176.600 -0.022 0.000 1.059 30 E CA 0.278 56.669 56.400 -0.015 0.000 0.775 30 E CB 0.310 nan 29.700 nan 0.000 1.356 30 E HN 0.726 nan 8.360 nan 0.000 0.403 31 D N 0.267 120.643 120.400 -0.039 0.000 3.012 31 D HA 0.185 4.825 4.640 0.000 0.000 0.230 31 D C 0.431 176.686 176.300 -0.075 0.000 1.477 31 D CA 0.705 54.681 54.000 -0.041 0.000 1.329 31 D CB 0.309 41.093 40.800 -0.027 0.000 0.951 31 D HN 0.513 nan 8.370 nan 0.000 0.224 32 N N -0.657 117.970 118.700 -0.120 0.000 3.418 32 N HA 0.115 4.855 4.740 0.000 0.000 0.316 32 N C 0.250 175.586 175.510 -0.290 0.000 1.601 32 N CA -0.647 52.298 53.050 -0.175 0.000 0.805 32 N CB 1.087 39.498 38.487 -0.127 0.000 1.873 32 N HN 0.091 nan 8.380 nan 0.000 0.615 33 L N -0.900 120.067 121.223 -0.426 0.000 2.083 33 L HA 0.085 4.426 4.340 0.000 0.000 0.209 33 L C 1.334 177.828 176.870 -0.627 0.000 1.083 33 L CA 1.685 56.200 54.840 -0.541 0.000 0.752 33 L CB -0.653 40.981 42.059 -0.709 0.000 0.899 33 L HN 0.606 nan 8.230 nan 0.000 0.433 34 Y N -0.284 119.724 120.300 -0.487 0.000 2.206 34 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 34 Y C 2.858 177.850 175.900 -1.514 0.000 1.123 34 Y CA 1.518 59.096 58.100 -0.871 0.000 1.142 34 Y CB -1.567 36.426 38.460 -0.778 0.000 1.006 34 Y HN 0.328 nan 8.280 nan 0.000 0.518 35 T N -1.734 112.226 114.554 -0.989 0.000 2.788 35 T HA -0.177 4.173 4.350 0.000 0.000 0.268 35 T C 2.123 176.584 174.700 -0.398 0.000 1.044 35 T CA 1.686 63.348 62.100 -0.730 0.000 1.139 35 T CB -0.752 67.940 68.868 -0.293 0.000 0.867 35 T HN 0.340 nan 8.240 nan 0.000 0.454 36 R N 1.324 121.615 120.500 -0.349 0.000 2.189 36 R HA 0.406 4.746 4.340 0.000 0.000 0.218 36 R C 2.895 179.076 176.300 -0.198 0.000 1.074 36 R CA 1.795 57.765 56.100 -0.217 0.000 0.991 36 R CB -1.722 28.465 30.300 -0.187 0.000 0.883 36 R HN 0.780 nan 8.270 nan 0.000 0.457 37 S N -0.113 115.414 115.700 -0.288 0.000 2.406 37 S HA -0.071 4.399 4.470 0.000 0.000 0.228 37 S C 2.104 176.692 174.600 -0.021 0.000 1.020 37 S CA 1.118 59.215 58.200 -0.172 0.000 0.965 37 S CB -0.381 62.710 63.200 -0.182 0.000 0.798 37 S HN 0.694 nan 8.310 nan 0.000 0.488 38 W N 1.904 123.161 121.300 -0.072 0.000 2.436 38 W HA -0.010 4.653 4.660 0.004 0.000 0.284 38 W C 2.572 178.990 176.519 -0.168 0.000 1.225 38 W CA 0.874 58.146 57.345 -0.121 0.000 1.271 38 W CB -0.719 28.664 29.460 -0.129 0.000 1.114 38 W HN 0.776 nan 8.180 nan 0.000 0.559 39 Q N 0.344 120.169 119.800 0.041 0.000 2.165 39 Q HA 0.118 4.458 4.340 0.000 0.000 0.197 39 Q C 1.860 177.822 176.000 -0.062 0.000 0.952 39 Q CA 2.207 57.989 55.803 -0.035 0.000 0.848 39 Q CB -0.509 28.210 28.738 -0.033 0.000 0.931 39 Q HN 0.004 nan 8.270 nan 0.000 0.470 40 K N 0.510 120.881 120.400 -0.047 0.000 3.004 40 K HA -0.282 4.038 4.320 0.000 0.000 0.165 40 K C 1.326 177.907 176.600 -0.031 0.000 0.948 40 K CA 1.932 58.197 56.287 -0.036 0.000 0.428 40 K CB -2.459 30.030 32.500 -0.017 0.000 0.735 40 K HN 0.231 nan 8.250 nan 0.000 0.723 41 L N 2.060 123.270 121.223 -0.022 0.000 2.217 41 L HA 0.250 4.590 4.340 0.000 0.000 0.211 41 L C 2.207 179.029 176.870 -0.080 0.000 1.107 41 L CA 0.991 55.817 54.840 -0.024 0.000 0.783 41 L CB -0.621 41.439 42.059 0.002 0.000 0.919 41 L HN 0.929 nan 8.230 nan 0.000 0.442 45 L N 3.983 125.236 121.223 0.051 0.000 2.436 45 L HA 0.394 4.735 4.340 0.000 0.000 0.265 45 L C -1.828 175.096 176.870 0.090 0.000 1.168 45 L CA -1.893 52.990 54.840 0.072 0.000 0.815 45 L CB 0.040 42.151 42.059 0.087 0.000 1.109 45 L HN 0.101 nan 8.230 nan 0.000 0.462 46 P HA -0.042 nan 4.420 nan 0.000 0.260 46 P C -0.565 176.784 177.300 0.082 0.000 1.185 46 P CA -0.185 62.954 63.100 0.065 0.000 0.763 46 P CB 0.321 32.051 31.700 0.050 0.000 0.776 47 R N 5.741 126.284 120.500 0.073 0.000 2.502 47 R HA 0.116 4.456 4.340 0.000 0.000 0.292 47 R C -1.944 174.353 176.300 -0.005 0.000 0.998 47 R CA -0.683 55.444 56.100 0.045 0.000 1.056 47 R CB -0.716 29.600 30.300 0.027 0.000 0.939 47 R HN 0.366 nan 8.270 nan 0.000 0.411 48 P HA 0.187 nan 4.420 nan 0.000 0.282 48 P C -0.478 176.776 177.300 -0.076 0.000 1.249 48 P CA -0.569 62.498 63.100 -0.054 0.000 0.806 48 P CB 1.352 33.014 31.700 -0.064 0.000 0.984 49 Q N 1.071 120.844 119.800 -0.045 0.000 2.135 49 Q HA 0.084 4.424 4.340 0.000 0.000 0.204 49 Q C 0.480 176.447 176.000 -0.054 0.000 0.981 49 Q CA 1.656 57.433 55.803 -0.044 0.000 0.856 49 Q CB -0.256 28.466 28.738 -0.026 0.000 0.902 49 Q HN 0.702 nan 8.270 nan 0.000 0.425 50 A N -1.545 121.246 122.820 -0.049 0.000 2.586 50 A HA 0.648 4.968 4.320 0.000 0.000 0.290 50 A C -1.712 175.856 177.584 -0.026 0.000 1.086 50 A CA -0.217 51.793 52.037 -0.044 0.000 0.665 50 A CB 1.066 20.049 19.000 -0.028 0.000 1.279 50 A HN 0.274 nan 8.150 nan 0.000 0.423 51 I N 0.379 120.945 120.570 -0.007 0.000 2.582 51 I HA 0.733 4.903 4.170 0.000 0.000 0.292 51 I C -1.310 174.841 176.117 0.055 0.000 1.066 51 I CA -0.658 60.660 61.300 0.030 0.000 1.053 51 I CB 1.097 39.123 38.000 0.043 0.000 1.241 51 I HN 0.853 nan 8.210 nan 0.000 0.421 52 V N 7.699 127.654 119.914 0.068 0.000 2.348 52 V HA 0.369 4.489 4.120 0.000 0.000 0.270 52 V C 0.245 176.418 176.094 0.131 0.000 1.037 52 V CA -0.431 61.922 62.300 0.087 0.000 0.872 52 V CB 0.972 32.844 31.823 0.082 0.000 1.002 52 V HN 0.749 nan 8.190 nan 0.000 0.464 53 V N 6.342 126.372 119.914 0.194 0.000 2.432 53 V HA 0.308 4.428 4.120 0.000 0.000 0.271 53 V C 0.140 176.468 176.094 0.389 0.000 1.046 53 V CA -0.371 62.107 62.300 0.296 0.000 0.945 53 V CB 1.442 33.556 31.823 0.485 0.000 0.992 53 V HN 0.580 nan 8.190 nan 0.000 0.471 54 V N 4.441 124.479 119.914 0.206 0.000 2.384 54 V HA 0.502 4.622 4.120 0.000 0.000 0.287 54 V C 0.182 176.216 176.094 -0.100 0.000 1.020 54 V CA -0.088 62.273 62.300 0.102 0.000 0.850 54 V CB 1.721 33.455 31.823 -0.149 0.000 0.987 54 V HN 0.882 nan 8.190 nan 0.000 0.436 55 S N 3.363 118.879 115.700 -0.306 0.000 2.503 55 S HA 0.662 5.132 4.470 0.000 0.000 0.301 55 S C 1.265 175.573 174.600 -0.486 0.000 1.087 55 S CA 0.104 57.917 58.200 -0.645 0.000 1.042 55 S CB 1.895 64.176 63.200 -1.530 0.000 1.043 55 S HN 1.002 nan 8.310 nan 0.000 0.489 56 A N 3.358 125.885 122.820 -0.488 0.000 1.971 56 A HA -0.193 4.127 4.320 0.000 0.000 0.222 56 A C 1.590 178.772 177.584 -0.669 0.000 1.182 56 A CA 1.893 53.496 52.037 -0.724 0.000 0.649 56 A CB -1.086 17.043 19.000 -1.452 0.000 0.818 56 A HN 0.965 nan 8.150 nan 0.000 0.458 57 H N -2.823 115.916 119.070 -0.551 0.000 2.547 57 H HA -0.024 4.532 4.556 0.000 0.000 0.266 57 H C -0.430 174.795 175.328 -0.172 0.000 0.988 57 H CA 0.281 56.130 56.048 -0.332 0.000 1.147 57 H CB 0.069 29.633 29.762 -0.330 0.000 1.365 57 H HN 0.655 nan 8.280 nan 0.000 0.589 58 W N 0.858 122.174 121.300 0.028 0.000 2.313 58 W HA 0.204 4.864 4.660 0.001 0.000 0.315 58 W C -0.778 175.751 176.519 0.016 0.000 0.917 58 W CA -1.224 56.069 57.345 -0.088 0.000 1.626 58 W CB -0.748 28.615 29.460 -0.160 0.000 1.574 58 W HN -0.047 nan 8.180 nan 0.000 0.395 59 F N 3.342 123.297 119.950 0.008 0.000 2.430 59 F HA 0.492 5.020 4.527 0.001 0.000 0.362 59 F C 0.117 175.907 175.800 -0.016 0.000 1.103 59 F CA -0.889 57.105 58.000 -0.010 0.000 1.045 59 F CB 0.748 39.722 39.000 -0.042 0.000 1.276 59 F HN -0.009 nan 8.300 nan 0.000 0.444 60 T N 2.520 116.981 114.554 -0.155 0.000 2.906 60 T HA 0.499 4.849 4.350 0.000 0.000 0.295 60 T C -0.514 174.055 174.700 -0.219 0.000 1.075 60 T CA -1.131 60.867 62.100 -0.170 0.000 1.005 60 T CB 1.945 70.741 68.868 -0.119 0.000 1.136 60 T HN 0.630 nan 8.240 nan 0.000 0.498 61 R N 0.689 121.083 120.500 -0.176 0.000 2.316 61 R HA 0.503 4.843 4.340 0.000 0.000 0.314 61 R C 0.737 176.984 176.300 -0.089 0.000 1.069 61 R CA 1.194 57.203 56.100 -0.151 0.000 0.959 61 R CB -0.405 29.821 30.300 -0.124 0.000 0.987 61 R HN 1.328 nan 8.270 nan 0.000 0.446 62 G N 2.199 110.951 108.800 -0.081 0.000 2.758 62 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 62 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 62 G C -0.807 174.131 174.900 0.063 0.000 1.389 62 G CA -0.679 44.412 45.100 -0.014 0.000 0.845 62 G HN 0.561 nan 8.290 nan 0.000 0.572 63 T N 1.300 115.940 114.554 0.145 0.000 2.767 63 T HA 0.665 5.015 4.350 0.000 0.000 0.288 63 T C 0.879 175.701 174.700 0.204 0.000 0.963 63 T CA 0.543 62.784 62.100 0.234 0.000 1.019 63 T CB 1.570 70.640 68.868 0.338 0.000 0.923 63 T HN 1.471 nan 8.240 nan 0.000 0.468 64 G N 1.165 110.117 108.800 0.254 0.000 2.454 64 G HA2 0.683 4.643 3.960 0.000 0.000 0.329 64 G HA3 0.683 4.643 3.960 0.000 0.000 0.329 64 G C -1.405 173.719 174.900 0.373 0.000 1.177 64 G CA -0.576 44.721 45.100 0.328 0.000 0.951 64 G HN 0.670 nan 8.290 nan 0.000 0.485 65 V N 0.266 120.296 119.914 0.192 0.000 2.808 65 V HA 0.721 4.841 4.120 0.000 0.000 0.308 65 V C -0.083 175.845 176.094 -0.276 0.000 1.099 65 V CA -0.595 61.679 62.300 -0.043 0.000 0.920 65 V CB 2.335 34.156 31.823 -0.002 0.000 1.014 65 V HN 1.197 nan 8.190 nan 0.000 0.425 66 T N 1.636 115.840 114.554 -0.584 0.000 2.887 66 T HA 0.918 5.268 4.350 0.000 0.000 0.288 66 T C -0.200 174.271 174.700 -0.382 0.000 1.021 66 T CA -0.088 61.653 62.100 -0.599 0.000 1.000 66 T CB 2.029 70.265 68.868 -1.054 0.000 1.034 66 T HN 1.111 nan 8.240 nan 0.000 0.467 85 Y N 1.204 121.504 120.300 0.000 0.000 2.377 85 Y HA 0.369 4.919 4.550 0.000 0.000 0.339 85 Y C -0.133 175.689 175.900 -0.129 0.000 1.011 85 Y CA -1.159 56.901 58.100 -0.066 0.000 1.093 85 Y CB 0.956 39.364 38.460 -0.088 0.000 1.201 85 Y HN -0.008 nan 8.280 nan 0.000 0.455 86 D N 2.188 122.582 120.400 -0.010 0.000 3.085 86 D HA 0.074 4.714 4.640 0.000 0.000 0.243 86 D C 0.070 176.168 176.300 -0.338 0.000 1.232 86 D CA 0.251 54.199 54.000 -0.087 0.000 0.913 86 D CB -0.120 40.695 40.800 0.025 0.000 1.108 86 D HN 0.648 nan 8.370 nan 0.000 0.468 87 T N -2.564 111.770 114.554 -0.367 0.000 2.887 87 T HA 0.556 4.906 4.350 0.000 0.000 0.292 87 T C -0.959 173.635 174.700 -0.176 0.000 1.087 87 T CA -0.892 60.795 62.100 -0.689 0.000 1.009 87 T CB 2.837 71.067 68.868 -1.064 0.000 1.203 87 T HN 0.094 nan 8.240 nan 0.000 0.518 88 H N 0.026 118.968 119.070 -0.213 0.000 3.240 88 H HA 0.489 5.044 4.556 -0.000 0.000 0.329 88 H C -2.462 173.142 175.328 0.459 0.000 1.024 88 H CA -0.603 55.544 56.048 0.164 0.000 1.487 88 H CB 1.084 30.914 29.762 0.113 0.000 1.909 88 H HN 0.754 nan 8.280 nan 0.000 0.465 89 Y N 7.439 127.682 120.300 -0.095 0.000 2.535 89 Y HA 0.366 4.915 4.550 -0.000 0.000 0.341 89 Y C -2.493 173.256 175.900 -0.253 0.000 1.041 89 Y CA -2.427 55.564 58.100 -0.182 0.000 1.307 89 Y CB 1.673 39.907 38.460 -0.376 0.000 1.095 89 Y HN 0.498 nan 8.280 nan 0.000 0.534 90 P HA 0.274 nan 4.420 nan 0.000 0.212 90 P C -0.290 176.808 177.300 -0.337 0.000 1.816 90 P CA 0.128 62.992 63.100 -0.394 0.000 0.944 90 P CB -0.169 31.338 31.700 -0.321 0.000 1.896 91 A N 2.975 125.585 122.820 -0.351 0.000 2.425 91 A HA 0.489 4.809 4.320 0.000 0.000 0.249 91 A C -1.800 175.730 177.584 -0.090 0.000 1.084 91 A CA -1.095 50.799 52.037 -0.238 0.000 0.781 91 A CB -0.612 18.345 19.000 -0.072 0.000 1.019 91 A HN 0.237 nan 8.150 nan 0.000 0.490 92 P HA 0.305 nan 4.420 nan 0.000 0.275 92 P C 0.329 177.608 177.300 -0.036 0.000 1.227 92 P CA 0.112 63.180 63.100 -0.053 0.000 0.781 92 P CB 0.936 32.602 31.700 -0.057 0.000 0.906 93 G N 0.676 109.453 108.800 -0.039 0.000 2.599 93 G HA2 0.367 4.327 3.960 0.000 0.000 0.264 93 G HA3 0.367 4.327 3.960 0.000 0.000 0.264 93 G C -0.670 174.203 174.900 -0.046 0.000 1.200 93 G CA -0.405 44.667 45.100 -0.047 0.000 0.896 93 G HN 0.508 nan 8.290 nan 0.000 0.536 94 S N 0.529 116.199 115.700 -0.050 0.000 2.539 94 S HA 0.486 4.956 4.470 0.000 0.000 0.235 94 S C -1.602 172.969 174.600 -0.047 0.000 1.326 94 S CA -1.218 56.956 58.200 -0.043 0.000 1.183 94 S CB 1.621 64.799 63.200 -0.035 0.000 1.073 94 S HN 0.247 nan 8.310 nan 0.000 0.480 95 P HA -0.034 nan 4.420 nan 0.000 0.218 95 P C 1.459 178.739 177.300 -0.034 0.000 1.148 95 P CA 1.117 64.190 63.100 -0.044 0.000 0.822 95 P CB 0.151 31.828 31.700 -0.039 0.000 0.784 96 A N -0.230 122.573 122.820 -0.028 0.000 1.877 96 A HA -0.195 4.125 4.320 0.000 0.000 0.216 96 A C 2.121 179.693 177.584 -0.019 0.000 1.186 96 A CA 1.640 53.665 52.037 -0.021 0.000 0.620 96 A CB -1.686 17.302 19.000 -0.018 0.000 0.822 96 A HN 0.178 nan 8.150 nan 0.000 0.443 97 L N -0.152 121.058 121.223 -0.021 0.000 2.083 97 L HA -0.063 4.277 4.340 0.000 0.000 0.209 97 L C 2.627 179.487 176.870 -0.018 0.000 1.083 97 L CA 2.181 57.012 54.840 -0.016 0.000 0.752 97 L CB -0.970 41.080 42.059 -0.016 0.000 0.899 97 L HN 0.361 nan 8.230 nan 0.000 0.433 98 A N -0.862 121.939 122.820 -0.031 0.000 1.908 98 A HA -0.308 4.013 4.320 0.000 0.000 0.218 98 A C 2.339 179.912 177.584 -0.019 0.000 1.181 98 A CA 1.969 53.984 52.037 -0.037 0.000 0.627 98 A CB -0.749 18.214 19.000 -0.062 0.000 0.818 98 A HN 0.700 nan 8.150 nan 0.000 0.445 99 Q N -0.848 118.942 119.800 -0.016 0.000 2.079 99 Q HA -0.227 4.114 4.340 0.000 0.000 0.200 99 Q C 2.232 178.232 176.000 -0.001 0.000 0.974 99 Q CA 1.723 57.521 55.803 -0.008 0.000 0.840 99 Q CB -0.156 28.576 28.738 -0.010 0.000 0.898 99 Q HN 0.484 nan 8.270 nan 0.000 0.430 100 R N 0.255 120.754 120.500 -0.003 0.000 2.120 100 R HA -0.125 4.215 4.340 0.000 0.000 0.234 100 R C 2.034 178.339 176.300 0.008 0.000 1.123 100 R CA 1.049 57.150 56.100 0.002 0.000 0.975 100 R CB -0.688 29.611 30.300 -0.001 0.000 0.866 100 R HN 0.372 nan 8.270 nan 0.000 0.446 101 L N -0.282 120.948 121.223 0.011 0.000 2.027 101 L HA -0.055 4.285 4.340 0.000 0.000 0.206 101 L C 2.111 178.999 176.870 0.030 0.000 1.074 101 L CA 1.462 56.316 54.840 0.024 0.000 0.745 101 L CB -0.746 41.329 42.059 0.027 0.000 0.898 101 L HN 0.092 nan 8.230 nan 0.000 0.433 102 V N -0.346 119.583 119.914 0.025 0.000 2.343 102 V HA -0.289 3.831 4.120 0.000 0.000 0.247 102 V C 2.449 178.560 176.094 0.028 0.000 1.051 102 V CA 1.861 64.181 62.300 0.032 0.000 1.036 102 V CB -0.595 31.243 31.823 0.026 0.000 0.654 102 V HN 0.475 nan 8.190 nan 0.000 0.451 103 E N -0.042 120.169 120.200 0.018 0.000 2.047 103 E HA -0.229 4.121 4.350 0.000 0.000 0.191 103 E C 2.152 178.759 176.600 0.013 0.000 0.987 103 E CA 1.362 57.771 56.400 0.014 0.000 0.799 103 E CB -0.311 29.394 29.700 0.009 0.000 0.752 103 E HN 0.439 nan 8.360 nan 0.000 0.449 104 L N 1.083 122.312 121.223 0.011 0.000 2.043 104 L HA -0.206 4.134 4.340 0.000 0.000 0.212 104 L C 2.008 178.880 176.870 0.003 0.000 1.075 104 L CA 1.685 56.528 54.840 0.005 0.000 0.752 104 L CB -0.221 41.841 42.059 0.004 0.000 0.891 104 L HN 0.118 nan 8.230 nan 0.000 0.432 105 L N -0.268 120.965 121.223 0.015 0.000 2.240 105 L HA 0.079 4.419 4.340 0.000 0.000 0.211 105 L C 1.483 178.371 176.870 0.030 0.000 1.106 105 L CA 0.174 55.025 54.840 0.019 0.000 0.793 105 L CB -0.831 41.260 42.059 0.052 0.000 0.927 105 L HN 0.317 nan 8.230 nan 0.000 0.446 106 A N 1.249 124.088 122.820 0.032 0.000 2.561 106 A HA 0.097 4.417 4.320 0.000 0.000 0.234 106 A C -1.172 176.430 177.584 0.030 0.000 1.055 106 A CA -0.648 51.411 52.037 0.037 0.000 0.756 106 A CB -0.370 18.648 19.000 0.029 0.000 0.986 106 A HN 0.126 nan 8.150 nan 0.000 0.505 107 P HA 0.082 nan 4.420 nan 0.000 0.253 107 P C -0.095 177.253 177.300 0.079 0.000 1.260 107 P CA -0.111 63.020 63.100 0.052 0.000 0.800 107 P CB -0.178 31.550 31.700 0.047 0.000 1.162 108 I N 2.847 123.477 120.570 0.099 0.000 2.845 108 I HA 0.000 4.171 4.170 0.000 0.000 0.290 108 I C -1.997 174.198 176.117 0.130 0.000 1.202 108 I CA -2.106 59.289 61.300 0.159 0.000 1.406 108 I CB -0.913 37.208 38.000 0.202 0.000 1.383 108 I HN -0.077 nan 8.210 nan 0.000 0.549 109 P HA 0.153 nan 4.420 nan 0.000 0.271 109 P C -0.504 176.859 177.300 0.106 0.000 1.233 109 P CA 0.006 63.161 63.100 0.092 0.000 0.764 109 P CB 0.563 32.305 31.700 0.070 0.000 0.825 110 V N 4.085 124.055 119.914 0.093 0.000 2.459 110 V HA 0.322 4.442 4.120 0.000 0.000 0.295 110 V C 0.454 176.597 176.094 0.081 0.000 1.029 110 V CA -0.375 61.986 62.300 0.102 0.000 0.874 110 V CB 1.930 33.814 31.823 0.100 0.000 0.985 110 V HN 0.409 nan 8.190 nan 0.000 0.438 111 T N 5.778 120.389 114.554 0.095 0.000 2.771 111 T HA 0.502 4.852 4.350 0.000 0.000 0.291 111 T C -0.430 174.322 174.700 0.088 0.000 0.954 111 T CA -0.047 62.104 62.100 0.085 0.000 1.045 111 T CB 0.913 69.837 68.868 0.093 0.000 0.917 111 T HN 0.453 nan 8.240 nan 0.000 0.484 112 L N 4.303 125.558 121.223 0.052 0.000 2.276 112 L HA 0.487 4.827 4.340 0.000 0.000 0.286 112 L C -0.843 176.030 176.870 0.003 0.000 1.024 112 L CA -0.521 54.328 54.840 0.016 0.000 0.826 112 L CB 0.710 42.767 42.059 -0.003 0.000 1.211 112 L HN 0.434 nan 8.230 nan 0.000 0.422 113 D N 2.979 123.366 120.400 -0.021 0.000 2.255 113 D HA 0.185 4.825 4.640 0.000 0.000 0.249 113 D C 0.630 176.865 176.300 -0.108 0.000 1.078 113 D CA -0.198 53.781 54.000 -0.035 0.000 0.896 113 D CB 1.965 42.765 40.800 0.000 0.000 1.194 113 D HN 0.459 nan 8.370 nan 0.000 0.429 114 K N 1.113 121.470 120.400 -0.071 0.000 1.991 114 K HA -0.038 4.282 4.320 0.000 0.000 0.207 114 K C 0.415 176.946 176.600 -0.115 0.000 1.045 114 K CA 0.730 56.969 56.287 -0.080 0.000 0.937 114 K CB 0.106 32.580 32.500 -0.043 0.000 0.720 114 K HN 0.472 nan 8.250 nan 0.000 0.438 115 E N 0.133 120.278 120.200 -0.091 0.000 2.415 115 E HA 0.155 4.505 4.350 0.000 0.000 0.262 115 E C -0.945 175.523 176.600 -0.220 0.000 1.038 115 E CA -0.247 56.097 56.400 -0.094 0.000 0.921 115 E CB 0.812 30.499 29.700 -0.021 0.000 0.950 115 E HN 0.415 nan 8.360 nan 0.000 0.438 116 A N 4.147 126.846 122.820 -0.202 0.000 2.425 116 A HA 0.088 4.408 4.320 0.000 0.000 0.242 116 A C -0.754 176.674 177.584 -0.260 0.000 1.077 116 A CA -0.218 51.624 52.037 -0.325 0.000 0.781 116 A CB 0.245 19.157 19.000 -0.146 0.000 1.020 116 A HN 0.523 nan 8.150 nan 0.000 0.494 117 W N 0.984 122.063 121.300 -0.368 0.000 2.316 117 W HA 0.486 5.146 4.660 -0.000 0.000 0.321 117 W C 0.850 177.229 176.519 -0.234 0.000 1.203 117 W CA -0.775 56.369 57.345 -0.335 0.000 1.214 117 W CB 0.234 29.316 29.460 -0.630 0.000 1.169 117 W HN 0.998 nan 8.180 nan 0.000 0.561 118 G N 1.830 110.793 108.800 0.273 0.000 2.391 118 G HA2 0.166 4.126 3.960 0.000 0.000 0.234 118 G HA3 0.166 4.126 3.960 0.000 0.000 0.234 118 G C -1.006 174.137 174.900 0.406 0.000 1.284 118 G CA -0.407 44.913 45.100 0.367 0.000 0.873 118 G HN 0.261 nan 8.290 nan 0.000 0.549 119 F N 1.753 121.907 119.950 0.340 0.000 2.420 119 F HA 0.151 4.678 4.527 0.001 0.000 0.352 119 F C 1.417 176.973 175.800 -0.406 0.000 1.108 119 F CA -0.619 57.493 58.000 0.186 0.000 1.162 119 F CB 0.854 39.974 39.000 0.200 0.000 1.118 119 F HN 0.548 nan 8.300 nan 0.000 0.510 120 D N 1.950 121.906 120.400 -0.739 0.000 2.443 120 D HA -0.123 4.518 4.640 0.000 0.000 0.234 120 D C 0.823 176.781 176.300 -0.571 0.000 1.172 120 D CA 0.058 53.306 54.000 -1.254 0.000 0.878 120 D CB 0.552 40.545 40.800 -1.344 0.000 1.204 120 D HN 0.691 nan 8.370 nan 0.000 0.453 121 H N 1.053 119.862 119.070 -0.435 0.000 2.353 121 H HA -0.111 4.446 4.556 0.001 0.000 0.298 121 H C 2.237 177.512 175.328 -0.088 0.000 1.103 121 H CA 2.298 58.272 56.048 -0.124 0.000 1.293 121 H CB -0.213 29.515 29.762 -0.057 0.000 1.372 121 H HN 0.696 nan 8.280 nan 0.000 0.501 122 G N -1.197 107.437 108.800 -0.278 0.000 2.418 122 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 122 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 122 G C 1.900 176.436 174.900 -0.607 0.000 1.158 122 G CA 0.986 45.723 45.100 -0.604 0.000 0.771 122 G HN 0.326 nan 8.290 nan 0.000 0.545 123 S N -0.490 114.866 115.700 -0.573 0.000 2.357 123 S HA -0.095 4.375 4.470 0.000 0.000 0.221 123 S C 1.783 176.206 174.600 -0.295 0.000 1.031 123 S CA 1.087 59.067 58.200 -0.366 0.000 0.982 123 S CB -0.385 62.674 63.200 -0.235 0.000 0.853 123 S HN 0.640 nan 8.310 nan 0.000 0.458 124 W N 2.579 123.656 121.300 -0.372 0.000 2.342 124 W HA -0.122 4.537 4.660 -0.002 0.000 0.297 124 W C 2.141 178.457 176.519 -0.338 0.000 1.213 124 W CA 1.396 58.492 57.345 -0.416 0.000 1.251 124 W CB -0.876 28.433 29.460 -0.252 0.000 1.136 124 W HN 0.277 nan 8.180 nan 0.000 0.526 125 G N -0.104 108.589 108.800 -0.178 0.000 2.402 125 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 125 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 125 G C 1.397 176.058 174.900 -0.399 0.000 1.162 125 G CA 1.514 46.482 45.100 -0.221 0.000 0.777 125 G HN 0.245 nan 8.290 nan 0.000 0.539 126 V N 0.788 120.276 119.914 -0.710 0.000 2.358 126 V HA -0.071 4.049 4.120 0.000 0.000 0.246 126 V C 2.891 178.622 176.094 -0.605 0.000 1.047 126 V CA 1.349 63.048 62.300 -1.003 0.000 1.035 126 V CB -0.330 30.816 31.823 -1.128 0.000 0.658 126 V HN 0.325 nan 8.190 nan 0.000 0.452 127 L N -0.010 120.829 121.223 -0.640 0.000 2.072 127 L HA -0.114 4.226 4.340 0.000 0.000 0.205 127 L C 2.408 178.952 176.870 -0.543 0.000 1.079 127 L CA 1.723 56.157 54.840 -0.678 0.000 0.752 127 L CB -0.593 40.736 42.059 -1.215 0.000 0.906 127 L HN 0.405 nan 8.230 nan 0.000 0.436 128 I N -2.953 117.227 120.570 -0.650 0.000 2.361 128 I HA -0.117 4.053 4.170 0.000 0.000 0.251 128 I C 1.406 177.395 176.117 -0.214 0.000 1.133 128 I CA 0.951 62.008 61.300 -0.406 0.000 1.413 128 I CB -0.392 37.151 38.000 -0.761 0.000 1.073 128 I HN 0.011 nan 8.210 nan 0.000 0.424 132 P HA -0.194 nan 4.420 nan 0.000 0.217 132 P C 0.923 178.254 177.300 0.052 0.000 1.148 132 P CA 1.729 64.867 63.100 0.062 0.000 0.834 132 P CB 0.401 32.115 31.700 0.022 0.000 0.783 133 D N -1.435 118.995 120.400 0.049 0.000 2.355 133 D HA 0.132 4.772 4.640 0.000 0.000 0.218 133 D C 0.674 176.912 176.300 -0.103 0.000 1.004 133 D CA 0.721 54.713 54.000 -0.014 0.000 0.880 133 D CB -0.134 40.668 40.800 0.003 0.000 0.911 133 D HN -0.008 nan 8.370 nan 0.000 0.528 134 A N 2.589 125.320 122.820 -0.148 0.000 2.560 134 A HA -0.200 4.120 4.320 0.000 0.000 0.299 134 A C 0.673 178.114 177.584 -0.239 0.000 1.484 134 A CA 1.165 52.951 52.037 -0.418 0.000 0.749 134 A CB -1.624 16.840 19.000 -0.894 0.000 1.072 134 A HN 0.379 nan 8.150 nan 0.000 0.426 135 D N -0.965 119.361 120.400 -0.124 0.000 2.469 135 D HA 0.270 4.910 4.640 0.000 0.000 0.215 135 D C 0.206 176.439 176.300 -0.113 0.000 1.154 135 D CA -0.094 53.844 54.000 -0.103 0.000 0.832 135 D CB -0.132 40.628 40.800 -0.067 0.000 1.008 135 D HN 0.628 nan 8.370 nan 0.000 0.506 136 I N 1.691 122.176 120.570 -0.141 0.000 2.315 136 I HA 0.293 4.463 4.170 0.000 0.000 0.291 136 I C -2.109 173.949 176.117 -0.097 0.000 1.006 136 I CA -1.939 59.257 61.300 -0.173 0.000 1.265 136 I CB 1.364 39.149 38.000 -0.358 0.000 1.387 136 I HN -0.326 nan 8.210 nan 0.000 0.475 140 Q N 3.191 122.801 119.800 -0.315 0.000 2.257 140 Q HA 0.728 5.068 4.340 0.000 0.000 0.255 140 Q C -0.968 174.894 176.000 -0.230 0.000 0.920 140 Q CA -0.566 55.000 55.803 -0.396 0.000 0.927 140 Q CB 2.423 30.506 28.738 -1.092 0.000 1.229 140 Q HN 0.514 nan 8.270 nan 0.000 0.433 141 L N 1.834 123.142 121.223 0.141 0.000 2.346 141 L HA 0.541 4.881 4.340 0.000 0.000 0.276 141 L C -0.569 176.590 176.870 0.481 0.000 1.006 141 L CA -0.116 54.886 54.840 0.270 0.000 0.817 141 L CB 1.985 44.162 42.059 0.196 0.000 1.272 141 L HN 0.746 nan 8.230 nan 0.000 0.421 142 S N 4.447 120.436 115.700 0.482 0.000 2.690 142 S HA 0.725 5.195 4.470 0.000 0.000 0.291 142 S C -0.208 174.578 174.600 0.309 0.000 1.138 142 S CA -0.743 57.682 58.200 0.376 0.000 1.013 142 S CB 1.110 64.391 63.200 0.135 0.000 1.053 142 S HN 0.526 nan 8.310 nan 0.000 0.539 143 I N 1.854 122.603 120.570 0.298 0.000 2.321 143 I HA 0.239 4.409 4.170 0.000 0.000 0.291 143 I C -0.255 176.103 176.117 0.402 0.000 0.998 143 I CA -0.492 61.056 61.300 0.413 0.000 1.227 143 I CB 1.263 39.469 38.000 0.344 0.000 1.368 143 I HN 0.661 nan 8.210 nan 0.000 0.466 144 D N 4.690 125.392 120.400 0.503 0.000 2.348 144 D HA 0.049 4.689 4.640 0.000 0.000 0.259 144 D C 1.161 177.514 176.300 0.090 0.000 1.296 144 D CA 0.493 54.598 54.000 0.175 0.000 0.931 144 D CB 0.992 41.753 40.800 -0.065 0.000 1.067 144 D HN 0.471 nan 8.370 nan 0.000 0.503 145 S N 2.128 117.620 115.700 -0.346 0.000 2.393 145 S HA -0.260 4.210 4.470 0.000 0.000 0.234 145 S C 1.807 176.280 174.600 -0.211 0.000 1.064 145 S CA 1.940 59.739 58.200 -0.668 0.000 1.088 145 S CB -0.138 62.632 63.200 -0.718 0.000 0.939 145 S HN 0.710 nan 8.310 nan 0.000 0.448 146 S N -0.188 115.391 115.700 -0.202 0.000 2.603 146 S HA 0.166 4.636 4.470 0.000 0.000 0.220 146 S C 0.337 174.822 174.600 -0.192 0.000 0.967 146 S CA 0.087 58.185 58.200 -0.171 0.000 0.920 146 S CB 0.078 63.164 63.200 -0.190 0.000 0.773 146 S HN 0.090 nan 8.310 nan 0.000 0.529 147 K N 2.700 122.980 120.400 -0.200 0.000 2.203 147 K HA 0.561 4.882 4.320 0.000 0.000 0.251 147 K C -2.827 173.805 176.600 0.052 0.000 0.944 147 K CA -2.558 53.515 56.287 -0.357 0.000 0.829 147 K CB 1.201 33.004 32.500 -1.161 0.000 1.125 147 K HN 0.110 nan 8.250 nan 0.000 0.430 148 P HA 0.139 nan 4.420 nan 0.000 0.276 148 P C 0.231 177.785 177.300 0.422 0.000 1.261 148 P CA -0.260 62.986 63.100 0.244 0.000 0.800 148 P CB 0.705 32.502 31.700 0.162 0.000 1.066 149 A N 1.548 124.638 122.820 0.450 0.000 1.948 149 A HA -0.202 4.118 4.320 0.000 0.000 0.220 149 A C 2.269 180.088 177.584 0.392 0.000 1.177 149 A CA 2.545 54.880 52.037 0.498 0.000 0.636 149 A CB -1.730 17.553 19.000 0.471 0.000 0.815 149 A HN 0.612 nan 8.150 nan 0.000 0.449 150 A N -1.834 121.160 122.820 0.289 0.000 1.933 150 A HA -0.160 4.160 4.320 0.000 0.000 0.218 150 A C 1.985 179.719 177.584 0.250 0.000 1.175 150 A CA 1.501 53.671 52.037 0.222 0.000 0.628 150 A CB -0.844 18.253 19.000 0.161 0.000 0.814 150 A HN 0.850 nan 8.150 nan 0.000 0.444 151 W N 0.343 121.658 121.300 0.025 0.000 2.355 151 W HA -0.187 4.472 4.660 -0.000 0.000 0.309 151 W C 2.388 178.789 176.519 -0.196 0.000 1.206 151 W CA 2.082 59.367 57.345 -0.100 0.000 1.284 151 W CB -0.277 29.068 29.460 -0.192 0.000 1.145 151 W HN 0.516 nan 8.180 nan 0.000 0.502 152 H N -1.183 118.098 119.070 0.352 0.000 2.387 152 H HA -0.209 4.348 4.556 0.001 0.000 0.299 152 H C 2.049 177.145 175.328 -0.386 0.000 1.099 152 H CA 1.844 57.842 56.048 -0.084 0.000 1.315 152 H CB -1.236 28.614 29.762 0.148 0.000 1.380 152 H HN 0.277 nan 8.280 nan 0.000 0.513 153 F N 2.118 121.999 119.950 -0.116 0.000 2.102 153 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 153 F C 1.420 177.098 175.800 -0.204 0.000 1.105 153 F CA 0.764 58.672 58.000 -0.154 0.000 1.239 153 F CB 0.102 39.062 39.000 -0.065 0.000 0.991 153 F HN -0.041 nan 8.300 nan 0.000 0.474 157 R N 1.126 121.435 120.500 -0.319 0.000 2.081 157 R HA 0.050 4.390 4.340 0.000 0.000 0.235 157 R C 2.256 178.478 176.300 -0.130 0.000 1.131 157 R CA 1.418 57.396 56.100 -0.204 0.000 0.960 157 R CB -0.282 29.926 30.300 -0.154 0.000 0.856 157 R HN 0.358 nan 8.270 nan 0.000 0.436 158 K N 0.390 120.704 120.400 -0.144 0.000 2.103 158 K HA -0.010 4.311 4.320 0.000 0.000 0.204 158 K C 2.145 178.710 176.600 -0.059 0.000 1.052 158 K CA 0.826 57.054 56.287 -0.098 0.000 0.945 158 K CB -0.119 32.311 32.500 -0.117 0.000 0.722 158 K HN 0.078 nan 8.250 nan 0.000 0.443 159 L N 0.758 121.950 121.223 -0.051 0.000 2.362 159 L HA -0.109 4.231 4.340 0.000 0.000 0.219 159 L C 2.438 179.306 176.870 -0.002 0.000 1.134 159 L CA 0.429 55.268 54.840 -0.002 0.000 0.807 159 L CB -0.526 41.560 42.059 0.045 0.000 0.927 159 L HN 0.198 nan 8.230 nan 0.000 0.447 160 A N 0.538 123.343 122.820 -0.025 0.000 1.892 160 A HA -0.269 4.051 4.320 0.000 0.000 0.218 160 A C 2.610 180.191 177.584 -0.005 0.000 1.188 160 A CA 1.887 53.915 52.037 -0.014 0.000 0.631 160 A CB -0.759 18.222 19.000 -0.031 0.000 0.822 160 A HN 0.400 nan 8.150 nan 0.000 0.447 161 A N -0.222 122.591 122.820 -0.012 0.000 1.958 161 A HA -0.156 4.164 4.320 0.000 0.000 0.221 161 A C 2.054 179.639 177.584 0.001 0.000 1.178 161 A CA 1.712 53.744 52.037 -0.007 0.000 0.642 161 A CB -0.728 18.265 19.000 -0.011 0.000 0.816 161 A HN 0.534 nan 8.150 nan 0.000 0.453 162 L N -1.295 119.932 121.223 0.007 0.000 2.456 162 L HA -0.127 4.213 4.340 0.000 0.000 0.224 162 L C 2.595 179.475 176.870 0.016 0.000 1.148 162 L CA 0.749 55.597 54.840 0.012 0.000 0.825 162 L CB -0.400 41.670 42.059 0.019 0.000 0.937 162 L HN 0.369 nan 8.230 nan 0.000 0.450 163 R N -0.169 120.342 120.500 0.019 0.000 2.148 163 R HA -0.086 4.254 4.340 0.000 0.000 0.223 163 R C 1.093 177.404 176.300 0.019 0.000 1.088 163 R CA 0.893 57.008 56.100 0.025 0.000 0.985 163 R CB -0.108 30.211 30.300 0.032 0.000 0.880 163 R HN 0.345 nan 8.270 nan 0.000 0.451 164 D N 0.502 120.910 120.400 0.012 0.000 2.340 164 D HA -0.040 4.601 4.640 0.000 0.000 0.220 164 D C 0.295 176.599 176.300 0.006 0.000 1.039 164 D CA 0.712 54.717 54.000 0.008 0.000 0.866 164 D CB 0.337 41.139 40.800 0.003 0.000 0.913 164 D HN 0.339 nan 8.370 nan 0.000 0.523 165 E N -0.276 119.928 120.200 0.006 0.000 2.496 165 E HA 0.315 4.665 4.350 0.000 0.000 0.202 165 E C 0.802 177.403 176.600 0.003 0.000 1.021 165 E CA -0.283 56.119 56.400 0.003 0.000 1.015 165 E CB 0.737 30.438 29.700 0.002 0.000 1.102 165 E HN 0.119 nan 8.360 nan 0.000 0.452 166 G N 1.277 110.080 108.800 0.006 0.000 2.143 166 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 166 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 166 G C 0.231 175.133 174.900 0.004 0.000 0.991 166 G CA 0.104 45.206 45.100 0.004 0.000 0.689 166 G HN 0.217 nan 8.290 nan 0.000 0.522 170 V N 2.741 122.703 119.914 0.080 0.000 2.304 170 V HA 0.859 4.979 4.120 0.000 0.000 0.278 170 V C 0.159 176.271 176.094 0.031 0.000 1.018 170 V CA 0.083 62.411 62.300 0.046 0.000 0.814 170 V CB 1.424 33.267 31.823 0.033 0.000 1.021 170 V HN 0.797 nan 8.190 nan 0.000 0.440 171 A N 5.372 128.212 122.820 0.034 0.000 2.301 171 A HA 0.884 5.204 4.320 0.000 0.000 0.312 171 A C 0.111 177.637 177.584 -0.097 0.000 1.182 171 A CA 0.048 52.105 52.037 0.033 0.000 0.826 171 A CB 1.277 20.377 19.000 0.166 0.000 1.134 171 A HN 1.486 nan 8.150 nan 0.000 0.501 172 S N 1.633 117.234 115.700 -0.164 0.000 2.538 172 S HA 0.891 5.361 4.470 0.000 0.000 0.288 172 S C -0.014 174.440 174.600 -0.243 0.000 1.108 172 S CA 0.199 58.214 58.200 -0.310 0.000 0.971 172 S CB 1.572 64.650 63.200 -0.204 0.000 1.041 172 S HN 2.113 nan 8.310 nan 0.000 0.483 173 G N 1.911 110.435 108.800 -0.461 0.000 2.704 173 G HA2 0.546 4.506 3.960 0.000 0.000 0.118 173 G HA3 0.546 4.506 3.960 0.000 0.000 0.118 173 G C -1.858 172.876 174.900 -0.277 0.000 1.197 173 G CA -0.825 44.061 45.100 -0.356 0.000 1.152 173 G HN 0.839 nan 8.290 nan 0.000 0.571 174 N N -0.332 118.474 118.700 0.177 0.000 2.999 174 N HA 0.316 5.056 4.740 0.000 0.000 0.244 174 N C 0.400 176.096 175.510 0.309 0.000 1.106 174 N CA -0.011 53.160 53.050 0.202 0.000 1.018 174 N CB 2.633 41.194 38.487 0.122 0.000 1.600 174 N HN 0.796 nan 8.380 nan 0.000 0.621 175 V N -0.509 119.618 119.914 0.355 0.000 2.913 175 V HA 0.132 4.252 4.120 0.000 0.000 0.260 175 V C 0.334 176.684 176.094 0.427 0.000 1.098 175 V CA 1.145 63.700 62.300 0.426 0.000 1.121 175 V CB -0.200 31.830 31.823 0.344 0.000 0.714 175 V HN 0.289 nan 8.190 nan 0.000 0.487 176 V N 2.218 122.299 119.914 0.278 0.000 2.483 176 V HA 0.575 4.696 4.120 0.000 0.000 0.297 176 V C -0.577 175.609 176.094 0.154 0.000 1.027 176 V CA -0.402 62.015 62.300 0.195 0.000 0.855 176 V CB 1.172 33.075 31.823 0.133 0.000 0.995 176 V HN 0.630 nan 8.190 nan 0.000 0.424 177 H N 5.048 124.127 119.070 0.016 0.000 2.809 177 H HA 0.314 4.870 4.556 0.000 0.000 0.268 177 H C -1.559 173.745 175.328 -0.040 0.000 1.403 177 H CA -0.192 55.814 56.048 -0.071 0.000 1.564 177 H CB 1.085 30.726 29.762 -0.201 0.000 1.834 177 H HN 0.650 nan 8.280 nan 0.000 0.613 178 N N 5.141 123.775 118.700 -0.109 0.000 2.540 178 N HA 0.155 4.895 4.740 0.000 0.000 0.275 178 N C 0.542 175.981 175.510 -0.118 0.000 1.053 178 N CA -0.397 52.636 53.050 -0.029 0.000 0.876 178 N CB 1.128 39.681 38.487 0.109 0.000 1.284 178 N HN 0.580 nan 8.380 nan 0.000 0.518 179 L N 2.562 123.694 121.223 -0.151 0.000 2.492 179 L HA 0.129 4.469 4.340 0.000 0.000 0.223 179 L C 1.812 178.704 176.870 0.035 0.000 1.132 179 L CA 0.384 55.166 54.840 -0.097 0.000 0.850 179 L CB 0.086 42.171 42.059 0.043 0.000 0.966 179 L HN 0.331 nan 8.230 nan 0.000 0.454 180 R N -0.203 120.322 120.500 0.041 0.000 2.235 180 R HA -0.068 4.272 4.340 0.000 0.000 0.213 180 R C 1.899 178.229 176.300 0.050 0.000 1.059 180 R CA 1.538 57.673 56.100 0.060 0.000 0.997 180 R CB -0.200 30.118 30.300 0.030 0.000 0.884 180 R HN 0.384 nan 8.270 nan 0.000 0.462 181 T N -3.343 111.245 114.554 0.057 0.000 3.054 181 T HA 0.219 4.569 4.350 0.000 0.000 0.255 181 T C 0.571 175.356 174.700 0.141 0.000 1.035 181 T CA -0.381 61.809 62.100 0.150 0.000 0.941 181 T CB 0.319 69.397 68.868 0.350 0.000 1.026 181 T HN -0.201 nan 8.240 nan 0.000 0.533 182 V N 3.627 123.446 119.914 -0.158 0.000 2.572 182 V HA 0.218 4.338 4.120 0.000 0.000 0.291 182 V C 0.483 176.237 176.094 -0.565 0.000 1.039 182 V CA -0.441 61.548 62.300 -0.518 0.000 1.055 182 V CB 0.533 31.719 31.823 -1.063 0.000 0.969 182 V HN 0.560 nan 8.190 nan 0.000 0.482 183 K N 4.682 124.844 120.400 -0.397 0.000 2.296 183 K HA 0.200 4.520 4.320 0.000 0.000 0.257 183 K C -0.001 176.500 176.600 -0.166 0.000 1.088 183 K CA -0.432 55.739 56.287 -0.193 0.000 0.980 183 K CB 0.312 32.792 32.500 -0.034 0.000 1.430 183 K HN 0.591 nan 8.250 nan 0.000 0.441 184 W N 0.893 122.209 121.300 0.027 0.000 2.392 184 W HA -0.091 4.568 4.660 -0.003 0.000 0.279 184 W C 1.735 178.216 176.519 -0.063 0.000 1.225 184 W CA 0.885 58.219 57.345 -0.018 0.000 1.233 184 W CB -0.236 29.222 29.460 -0.004 0.000 1.122 184 W HN 0.755 nan 8.180 nan 0.000 0.561 185 H N -2.802 116.385 119.070 0.195 0.000 2.247 185 H HA 0.333 4.888 4.556 -0.003 0.000 0.267 185 H C 0.905 176.267 175.328 0.057 0.000 0.952 185 H CA 0.681 56.797 56.048 0.113 0.000 1.250 185 H CB 0.381 30.207 29.762 0.107 0.000 1.441 185 H HN -0.147 nan 8.280 nan 0.000 0.553 186 G N -0.234 108.687 108.800 0.201 0.000 2.542 186 G HA2 0.185 4.145 3.960 0.000 0.000 0.311 186 G HA3 0.185 4.145 3.960 0.000 0.000 0.311 186 G C -0.398 174.541 174.900 0.065 0.000 1.298 186 G CA -0.107 45.057 45.100 0.106 0.000 0.973 186 G HN 0.455 nan 8.290 nan 0.000 0.487 187 D N -0.219 120.199 120.400 0.030 0.000 2.566 187 D HA 0.231 4.871 4.640 0.000 0.000 0.253 187 D C 1.370 177.662 176.300 -0.014 0.000 0.992 187 D CA 1.194 55.205 54.000 0.018 0.000 0.940 187 D CB 0.393 41.203 40.800 0.018 0.000 1.095 187 D HN 1.039 nan 8.370 nan 0.000 0.480 188 S N -0.680 114.981 115.700 -0.065 0.000 4.661 188 S HA -0.006 4.464 4.470 0.000 0.000 0.046 188 S C 0.432 174.956 174.600 -0.127 0.000 0.866 188 S CA 0.041 58.185 58.200 -0.093 0.000 0.920 188 S CB -1.214 nan 63.200 nan 0.000 0.374 188 S HN 0.193 nan 8.310 nan 0.000 0.801 189 S N 3.403 119.026 115.700 -0.128 0.000 2.584 189 S HA 0.618 5.088 4.470 0.000 0.000 0.273 189 S C -2.723 171.730 174.600 -0.246 0.000 1.311 189 S CA -0.806 57.315 58.200 -0.132 0.000 1.034 189 S CB 1.010 64.170 63.200 -0.067 0.000 0.939 189 S HN 0.350 nan 8.310 nan 0.000 0.513 190 P HA 0.144 nan 4.420 nan 0.000 0.271 190 P C -0.840 176.315 177.300 -0.242 0.000 1.233 190 P CA -0.306 62.613 63.100 -0.301 0.000 0.764 190 P CB -0.025 31.561 31.700 -0.190 0.000 0.825 191 Y N 4.802 124.923 120.300 -0.298 0.000 2.903 191 Y HA -0.063 4.488 4.550 0.002 0.000 0.338 191 Y C -0.944 174.723 175.900 -0.387 0.000 1.265 191 Y CA -1.193 56.681 58.100 -0.378 0.000 1.532 191 Y CB -1.070 36.933 38.460 -0.762 0.000 1.293 191 Y HN 0.486 nan 8.280 nan 0.000 0.609 192 P HA -0.161 nan 4.420 nan 0.000 0.219 192 P C 1.560 178.900 177.300 0.066 0.000 1.150 192 P CA 1.840 64.962 63.100 0.036 0.000 0.814 192 P CB -0.099 31.665 31.700 0.107 0.000 0.787 193 W N 0.186 121.563 121.300 0.127 0.000 2.388 193 W HA 0.047 4.708 4.660 0.001 0.000 0.294 193 W C 1.703 178.330 176.519 0.180 0.000 1.212 193 W CA 0.812 58.236 57.345 0.132 0.000 1.271 193 W CB -1.780 27.720 29.460 0.067 0.000 1.126 193 W HN -0.116 nan 8.180 nan 0.000 0.535 194 A N 1.850 124.250 122.820 -0.699 0.000 1.883 194 A HA -0.201 4.120 4.320 0.000 0.000 0.217 194 A C 2.080 179.605 177.584 -0.098 0.000 1.186 194 A CA 3.145 54.874 52.037 -0.512 0.000 0.624 194 A CB -1.409 17.134 19.000 -0.763 0.000 0.822 194 A HN 0.326 nan 8.150 nan 0.000 0.444 195 T N -0.729 113.770 114.554 -0.091 0.000 2.777 195 T HA -0.121 4.229 4.350 0.000 0.000 0.266 195 T C 2.273 177.017 174.700 0.074 0.000 1.040 195 T CA 1.559 63.655 62.100 -0.006 0.000 1.141 195 T CB -0.364 68.495 68.868 -0.015 0.000 0.868 195 T HN 0.529 nan 8.240 nan 0.000 0.444 196 S N 0.557 116.338 115.700 0.135 0.000 2.377 196 S HA -0.175 4.295 4.470 0.000 0.000 0.224 196 S C 1.742 176.478 174.600 0.225 0.000 1.042 196 S CA 1.662 59.999 58.200 0.229 0.000 1.086 196 S CB -0.639 62.754 63.200 0.322 0.000 0.995 196 S HN 0.479 nan 8.310 nan 0.000 0.428 197 F N 2.346 122.357 119.950 0.103 0.000 2.134 197 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 197 F C 2.116 177.909 175.800 -0.013 0.000 1.097 197 F CA 1.960 59.884 58.000 -0.125 0.000 1.264 197 F CB -0.777 38.234 39.000 0.019 0.000 1.001 197 F HN 0.304 nan 8.300 nan 0.000 0.479 198 N N 0.219 118.985 118.700 0.110 0.000 2.104 198 N HA -0.207 4.533 4.740 0.000 0.000 0.190 198 N C 1.763 177.241 175.510 -0.054 0.000 1.024 198 N CA 1.735 54.803 53.050 0.030 0.000 0.853 198 N CB -0.171 38.356 38.487 0.067 0.000 1.008 198 N HN 0.246 nan 8.380 nan 0.000 0.424 199 E N -0.648 119.544 120.200 -0.013 0.000 2.106 199 E HA -0.185 4.165 4.350 0.000 0.000 0.192 199 E C 1.616 178.207 176.600 -0.015 0.000 0.984 199 E CA 0.593 56.993 56.400 0.000 0.000 0.806 199 E CB -0.520 29.207 29.700 0.045 0.000 0.750 199 E HN 0.580 nan 8.360 nan 0.000 0.458 200 Y N 1.587 121.764 120.300 -0.206 0.000 2.274 200 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 200 Y C 2.103 177.821 175.900 -0.304 0.000 1.145 200 Y CA 0.887 58.829 58.100 -0.263 0.000 1.203 200 Y CB -0.199 37.973 38.460 -0.481 0.000 0.984 200 Y HN -0.205 nan 8.280 nan 0.000 0.533 201 V N 0.771 120.422 119.914 -0.439 0.000 2.229 201 V HA -0.327 3.793 4.120 0.000 0.000 0.243 201 V C 2.275 178.226 176.094 -0.237 0.000 1.042 201 V CA 2.481 64.553 62.300 -0.379 0.000 1.000 201 V CB -0.623 31.056 31.823 -0.238 0.000 0.637 201 V HN 0.304 nan 8.190 nan 0.000 0.446 202 K N 0.499 120.812 120.400 -0.145 0.000 2.113 202 K HA -0.174 4.146 4.320 0.000 0.000 0.208 202 K C 1.988 178.534 176.600 -0.090 0.000 1.047 202 K CA 1.587 57.819 56.287 -0.093 0.000 0.928 202 K CB -0.423 32.048 32.500 -0.049 0.000 0.716 202 K HN 0.495 nan 8.250 nan 0.000 0.446 203 A N 0.918 123.681 122.820 -0.096 0.000 2.235 203 A HA -0.019 4.301 4.320 0.000 0.000 0.208 203 A C 1.066 178.609 177.584 -0.068 0.000 1.172 203 A CA 0.749 52.752 52.037 -0.057 0.000 0.786 203 A CB 0.031 19.022 19.000 -0.015 0.000 0.804 203 A HN 0.234 nan 8.150 nan 0.000 0.479 204 N N -0.828 117.795 118.700 -0.129 0.000 2.184 204 N HA 0.201 4.941 4.740 0.000 0.000 0.234 204 N C 0.987 176.506 175.510 0.014 0.000 1.282 204 N CA -0.044 52.954 53.050 -0.086 0.000 0.877 204 N CB 0.467 38.785 38.487 -0.283 0.000 1.184 204 N HN 0.353 nan 8.380 nan 0.000 0.510 205 L N 0.737 121.925 121.223 -0.059 0.000 2.042 205 L HA -0.124 4.217 4.340 0.000 0.000 0.210 205 L C 2.063 178.826 176.870 -0.178 0.000 1.076 205 L CA 1.646 56.419 54.840 -0.111 0.000 0.749 205 L CB -0.626 41.317 42.059 -0.193 0.000 0.893 205 L HN 0.202 nan 8.230 nan 0.000 0.432 206 T N -5.287 109.172 114.554 -0.158 0.000 3.163 206 T HA -0.046 4.304 4.350 0.000 0.000 0.252 206 T C 0.079 174.913 174.700 0.225 0.000 1.056 206 T CA -0.591 61.394 62.100 -0.191 0.000 0.947 206 T CB -0.477 68.348 68.868 -0.072 0.000 1.016 206 T HN 0.242 nan 8.240 nan 0.000 0.554 207 W N 3.119 124.422 121.300 0.005 0.000 2.223 207 W HA 0.279 4.939 4.660 -0.000 0.000 0.334 207 W C -0.222 176.318 176.519 0.035 0.000 1.334 207 W CA -0.020 57.264 57.345 -0.100 0.000 1.246 207 W CB 0.411 29.578 29.460 -0.487 0.000 1.184 207 W HN 0.228 nan 8.180 nan 0.000 0.563 208 Q N 4.744 124.127 119.800 -0.696 0.000 2.356 208 Q HA 0.702 5.043 4.340 0.000 0.000 0.270 208 Q C -0.017 175.215 176.000 -1.280 0.000 1.058 208 Q CA -0.540 54.908 55.803 -0.591 0.000 0.802 208 Q CB 2.230 30.790 28.738 -0.297 0.000 1.303 208 Q HN 0.799 nan 8.270 nan 0.000 0.444 209 G N 1.729 110.078 108.800 -0.753 0.000 2.352 209 G HA2 0.118 4.078 3.960 0.000 0.000 0.283 209 G HA3 0.118 4.078 3.960 0.000 0.000 0.283 209 G C -3.047 171.868 174.900 0.025 0.000 1.308 209 G CA -1.028 43.754 45.100 -0.530 0.000 0.892 209 G HN 0.420 nan 8.290 nan 0.000 0.504 210 P HA 0.319 nan 4.420 nan 0.000 0.267 210 P C 1.227 178.711 177.300 0.307 0.000 1.205 210 P CA -0.160 63.072 63.100 0.220 0.000 0.765 210 P CB 1.487 33.290 31.700 0.172 0.000 0.828 211 V N 3.310 123.323 119.914 0.164 0.000 2.282 211 V HA -0.282 3.839 4.120 0.000 0.000 0.249 211 V C 1.897 177.986 176.094 -0.007 0.000 1.057 211 V CA 2.040 64.340 62.300 -0.001 0.000 1.032 211 V CB -0.681 31.132 31.823 -0.017 0.000 0.645 211 V HN 0.511 nan 8.190 nan 0.000 0.447 212 E N -0.159 120.070 120.200 0.049 0.000 2.219 212 E HA -0.202 4.148 4.350 0.000 0.000 0.198 212 E C 1.952 178.559 176.600 0.011 0.000 0.998 212 E CA 1.265 57.689 56.400 0.040 0.000 0.818 212 E CB -0.255 29.481 29.700 0.060 0.000 0.741 212 E HN 0.752 nan 8.360 nan 0.000 0.477 213 Q N -0.066 119.748 119.800 0.023 0.000 2.247 213 Q HA 0.028 4.368 4.340 0.000 0.000 0.204 213 Q C 0.381 176.050 176.000 -0.551 0.000 0.872 213 Q CA -0.063 55.703 55.803 -0.063 0.000 0.951 213 Q CB 0.071 28.901 28.738 0.153 0.000 1.099 213 Q HN 0.270 nan 8.270 nan 0.000 0.501 214 H N 2.910 121.542 119.070 -0.731 0.000 2.899 214 H HA 0.072 4.628 4.556 0.000 0.000 0.303 214 H C -1.671 173.213 175.328 -0.740 0.000 1.042 214 H CA -1.675 53.646 56.048 -1.212 0.000 1.479 214 H CB 1.382 30.759 29.762 -0.642 0.000 1.493 214 H HN -0.151 nan 8.280 nan 0.000 0.534 215 P HA -0.164 nan 4.420 nan 0.000 0.216 215 P C 1.632 178.934 177.300 0.002 0.000 1.150 215 P CA 1.206 64.163 63.100 -0.239 0.000 0.843 215 P CB 0.288 31.721 31.700 -0.446 0.000 0.787 216 L N -2.005 119.285 121.223 0.113 0.000 2.395 216 L HA -0.040 4.300 4.340 0.000 0.000 0.218 216 L C 2.134 179.110 176.870 0.178 0.000 1.130 216 L CA 0.696 55.590 54.840 0.090 0.000 0.826 216 L CB -0.528 41.508 42.059 -0.040 0.000 0.941 216 L HN -0.101 nan 8.230 nan 0.000 0.451 217 V N -0.524 119.407 119.914 0.029 0.000 2.446 217 V HA -0.092 4.028 4.120 0.000 0.000 0.244 217 V C 1.294 177.536 176.094 0.247 0.000 1.039 217 V CA 1.128 63.493 62.300 0.108 0.000 1.045 217 V CB -0.277 31.496 31.823 -0.084 0.000 0.681 217 V HN 0.475 nan 8.190 nan 0.000 0.459 218 N N 0.471 119.261 118.700 0.151 0.000 2.597 218 N HA 0.043 4.783 4.740 0.000 0.000 0.269 218 N C 1.192 176.799 175.510 0.161 0.000 1.204 218 N CA 0.046 53.161 53.050 0.108 0.000 0.947 218 N CB -0.058 38.451 38.487 0.036 0.000 1.258 218 N HN 0.793 nan 8.380 nan 0.000 0.508 219 Y N -0.968 119.432 120.300 0.167 0.000 2.274 219 Y HA -0.016 4.534 4.550 0.000 0.000 0.290 219 Y C 1.705 177.755 175.900 0.250 0.000 1.145 219 Y CA 0.675 58.941 58.100 0.276 0.000 1.203 219 Y CB -0.445 38.076 38.460 0.101 0.000 0.984 219 Y HN 0.005 nan 8.280 nan 0.000 0.533 220 L N 0.734 121.568 121.223 -0.649 0.000 2.456 220 L HA -0.130 4.210 4.340 0.000 0.000 0.224 220 L C 1.239 178.013 176.870 -0.159 0.000 1.148 220 L CA 0.816 55.379 54.840 -0.462 0.000 0.825 220 L CB -0.501 41.230 42.059 -0.546 0.000 0.937 220 L HN 0.227 nan 8.230 nan 0.000 0.450 221 D N -1.582 118.777 120.400 -0.069 0.000 2.350 221 D HA -0.118 4.522 4.640 0.000 0.000 0.216 221 D C 1.005 177.272 176.300 -0.055 0.000 0.968 221 D CA 0.701 54.677 54.000 -0.040 0.000 0.894 221 D CB -0.116 40.683 40.800 -0.001 0.000 0.909 221 D HN 0.285 nan 8.370 nan 0.000 0.520 222 H N 0.689 119.673 119.070 -0.143 0.000 2.547 222 H HA 0.037 4.593 4.556 0.000 0.000 0.362 222 H C 0.918 176.194 175.328 -0.088 0.000 1.181 222 H CA -0.104 55.817 56.048 -0.212 0.000 1.376 222 H CB 1.289 30.900 29.762 -0.252 0.000 1.488 222 H HN -0.225 nan 8.280 nan 0.000 0.583 223 E N 2.406 122.384 120.200 -0.370 0.000 2.110 223 E HA -0.264 4.086 4.350 0.000 0.000 0.225 223 E C 1.411 177.970 176.600 -0.069 0.000 1.063 223 E CA 2.859 59.146 56.400 -0.188 0.000 0.906 223 E CB -0.296 29.283 29.700 -0.201 0.000 0.795 223 E HN 0.992 nan 8.360 nan 0.000 0.479 224 G N -2.126 106.682 108.800 0.014 0.000 2.981 224 G HA2 -0.216 3.744 3.960 0.000 0.000 0.198 224 G HA3 -0.216 3.744 3.960 0.000 0.000 0.198 224 G C 1.210 176.172 174.900 0.104 0.000 1.806 224 G CA 0.483 45.768 45.100 0.308 0.000 1.374 224 G HN 0.602 nan 8.290 nan 0.000 0.555 225 G N 0.110 108.926 108.800 0.028 0.000 2.404 225 G HA2 0.129 4.089 3.960 0.000 0.000 0.214 225 G HA3 0.129 4.089 3.960 0.000 0.000 0.214 225 G C 1.729 176.432 174.900 -0.327 0.000 1.189 225 G CA 2.665 47.618 45.100 -0.244 0.000 0.789 225 G HN 0.842 nan 8.290 nan 0.000 0.533 226 T N 1.121 115.546 114.554 -0.215 0.000 2.904 226 T HA -0.062 4.288 4.350 0.000 0.000 0.267 226 T C 2.199 176.789 174.700 -0.183 0.000 1.059 226 T CA 1.021 63.014 62.100 -0.179 0.000 1.137 226 T CB -0.098 68.681 68.868 -0.148 0.000 0.879 226 T HN 0.132 nan 8.240 nan 0.000 0.467 227 L N 1.043 122.126 121.223 -0.234 0.000 2.109 227 L HA 0.133 4.473 4.340 0.000 0.000 0.207 227 L C 2.337 179.078 176.870 -0.214 0.000 1.086 227 L CA 1.574 56.219 54.840 -0.325 0.000 0.760 227 L CB -0.794 40.940 42.059 -0.542 0.000 0.910 227 L HN 0.030 nan 8.230 nan 0.000 0.437 228 S N 0.178 115.796 115.700 -0.137 0.000 2.453 228 S HA 0.042 4.512 4.470 0.000 0.000 0.231 228 S C 0.467 175.022 174.600 -0.076 0.000 1.005 228 S CA 0.755 58.944 58.200 -0.018 0.000 0.949 228 S CB -0.293 62.608 63.200 -0.498 0.000 0.774 228 S HN 0.554 nan 8.310 nan 0.000 0.510 229 N N 0.306 118.929 118.700 -0.128 0.000 2.751 229 N HA 0.198 4.938 4.740 0.000 0.000 0.234 229 N C -2.789 172.717 175.510 -0.006 0.000 1.403 229 N CA -0.708 52.325 53.050 -0.028 0.000 0.747 229 N CB 1.558 40.037 38.487 -0.013 0.000 1.326 229 N HN 0.045 nan 8.380 nan 0.000 0.532 230 P HA -0.061 nan 4.420 nan 0.000 0.225 230 P C 0.296 177.615 177.300 0.032 0.000 1.148 230 P CA 1.398 64.496 63.100 -0.004 0.000 0.779 230 P CB 0.281 31.980 31.700 -0.001 0.000 0.780 231 T N -5.980 108.605 114.554 0.052 0.000 2.906 231 T HA 0.476 4.827 4.350 0.000 0.000 0.295 231 T C -2.607 172.113 174.700 0.034 0.000 1.061 231 T CA -2.117 60.024 62.100 0.068 0.000 1.000 231 T CB 2.036 70.947 68.868 0.070 0.000 1.103 231 T HN -0.294 nan 8.240 nan 0.000 0.486 232 P HA 0.032 nan 4.420 nan 0.000 0.236 232 P C 1.520 178.679 177.300 -0.236 0.000 1.177 232 P CA 0.280 63.404 63.100 0.041 0.000 0.773 232 P CB 0.178 32.008 31.700 0.218 0.000 0.878 233 E N 0.277 120.085 120.200 -0.652 0.000 2.110 233 E HA -0.239 4.111 4.350 0.000 0.000 0.193 233 E C 1.123 177.396 176.600 -0.547 0.000 0.988 233 E CA 1.715 57.504 56.400 -1.018 0.000 0.804 233 E CB -1.273 27.519 29.700 -1.513 0.000 0.745 233 E HN 0.351 nan 8.360 nan 0.000 0.458 234 H N -1.380 117.421 119.070 -0.449 0.000 2.529 234 H HA 0.049 4.605 4.556 0.000 0.000 0.277 234 H C 1.263 176.524 175.328 -0.112 0.000 0.999 234 H CA 1.316 57.158 56.048 -0.344 0.000 1.256 234 H CB -0.048 29.390 29.762 -0.539 0.000 1.402 234 H HN 0.279 nan 8.280 nan 0.000 0.566 235 Y N 0.120 120.333 120.300 -0.145 0.000 2.343 235 Y HA 0.024 4.574 4.550 -0.000 0.000 0.294 235 Y C 1.811 177.551 175.900 -0.267 0.000 1.122 235 Y CA 0.536 58.508 58.100 -0.213 0.000 1.173 235 Y CB -0.150 38.104 38.460 -0.344 0.000 1.077 235 Y HN 0.048 nan 8.280 nan 0.000 0.542 236 L N 0.724 121.837 121.223 -0.183 0.000 2.129 236 L HA -0.206 4.134 4.340 0.000 0.000 0.212 236 L C -0.702 176.139 176.870 -0.048 0.000 1.087 236 L CA 1.370 56.130 54.840 -0.134 0.000 0.757 236 L CB -1.698 40.291 42.059 -0.118 0.000 0.896 236 L HN 0.232 nan 8.230 nan 0.000 0.434 237 P HA -0.202 nan 4.420 nan 0.000 0.218 237 P C 1.697 178.986 177.300 -0.018 0.000 1.148 237 P CA 1.002 64.113 63.100 0.018 0.000 0.822 237 P CB 0.040 31.786 31.700 0.077 0.000 0.784 238 L N -0.869 120.016 121.223 -0.563 0.000 2.083 238 L HA -0.136 4.204 4.340 0.000 0.000 0.209 238 L C 2.019 178.661 176.870 -0.380 0.000 1.083 238 L CA 1.766 56.091 54.840 -0.858 0.000 0.752 238 L CB -1.292 39.877 42.059 -1.483 0.000 0.899 238 L HN -0.098 nan 8.230 nan 0.000 0.433 239 L N -2.000 119.059 121.223 -0.273 0.000 2.141 239 L HA -0.223 4.117 4.340 0.000 0.000 0.209 239 L C 2.462 179.256 176.870 -0.127 0.000 1.094 239 L CA 1.076 55.852 54.840 -0.107 0.000 0.763 239 L CB -0.791 41.273 42.059 0.008 0.000 0.908 239 L HN 0.258 nan 8.230 nan 0.000 0.437 240 Y N -0.306 119.935 120.300 -0.098 0.000 2.165 240 Y HA -0.242 4.309 4.550 0.000 0.000 0.286 240 Y C 2.551 178.390 175.900 -0.102 0.000 1.155 240 Y CA 1.445 59.504 58.100 -0.069 0.000 1.164 240 Y CB -0.806 37.664 38.460 0.016 0.000 0.978 240 Y HN -0.132 nan 8.280 nan 0.000 0.513 241 V N -0.152 119.809 119.914 0.078 0.000 2.270 241 V HA -0.278 3.842 4.120 0.000 0.000 0.245 241 V C 2.332 178.403 176.094 -0.038 0.000 1.043 241 V CA 1.612 63.933 62.300 0.034 0.000 1.014 241 V CB -0.799 31.065 31.823 0.069 0.000 0.645 241 V HN 0.372 nan 8.190 nan 0.000 0.447 242 L N 0.458 121.625 121.223 -0.094 0.000 2.083 242 L HA -0.117 4.223 4.340 0.000 0.000 0.209 242 L C 2.643 179.379 176.870 -0.223 0.000 1.083 242 L CA 1.709 56.522 54.840 -0.044 0.000 0.752 242 L CB -1.223 40.872 42.059 0.059 0.000 0.899 242 L HN 0.514 nan 8.230 nan 0.000 0.433 243 G N -0.264 108.101 108.800 -0.725 0.000 2.475 243 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 243 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 243 G C 1.550 176.185 174.900 -0.441 0.000 1.125 243 G CA 0.827 45.215 45.100 -1.186 0.000 0.755 243 G HN 0.502 nan 8.290 nan 0.000 0.565 244 A N -0.972 121.739 122.820 -0.182 0.000 2.238 244 A HA 0.278 4.598 4.320 0.000 0.000 0.208 244 A C 0.702 178.344 177.584 0.098 0.000 1.177 244 A CA -0.368 51.650 52.037 -0.033 0.000 0.804 244 A CB -0.244 18.759 19.000 0.006 0.000 0.823 244 A HN 0.370 nan 8.150 nan 0.000 0.482 245 W N 2.386 123.649 121.300 -0.062 0.000 2.266 245 W HA 0.348 5.008 4.660 0.001 0.000 0.317 245 W C 0.355 176.885 176.519 0.017 0.000 1.310 245 W CA -0.429 56.918 57.345 0.004 0.000 1.207 245 W CB 0.750 30.240 29.460 0.050 0.000 1.199 245 W HN 0.412 nan 8.180 nan 0.000 0.544 246 D N 2.429 122.637 120.400 -0.320 0.000 2.355 246 D HA 0.080 4.720 4.640 0.000 0.000 0.218 246 D C 1.665 177.560 176.300 -0.675 0.000 1.004 246 D CA 0.855 54.626 54.000 -0.381 0.000 0.880 246 D CB -0.211 40.455 40.800 -0.222 0.000 0.911 246 D HN 0.721 nan 8.370 nan 0.000 0.528 247 G N -0.318 107.567 108.800 -1.526 0.000 2.194 247 G HA2 -0.334 3.626 3.960 0.000 0.000 0.236 247 G HA3 -0.334 3.626 3.960 0.000 0.000 0.236 247 G C 1.045 175.382 174.900 -0.938 0.000 0.987 247 G CA 0.544 44.700 45.100 -1.574 0.000 0.635 247 G HN 0.417 nan 8.290 nan 0.000 0.520 248 Q N 0.490 119.922 119.800 -0.613 0.000 2.620 248 Q HA 0.253 4.593 4.340 0.000 0.000 0.232 248 Q C 1.305 177.329 176.000 0.039 0.000 0.836 248 Q CA 0.907 56.600 55.803 -0.183 0.000 0.938 248 Q CB 0.039 28.687 28.738 -0.150 0.000 1.242 248 Q HN 0.757 nan 8.270 nan 0.000 0.624 249 E N 2.576 122.822 120.200 0.076 0.000 2.438 249 E HA 0.084 4.434 4.350 0.000 0.000 0.261 249 E C -2.026 174.792 176.600 0.363 0.000 1.103 249 E CA -1.404 55.114 56.400 0.196 0.000 0.959 249 E CB -0.122 29.686 29.700 0.180 0.000 0.958 249 E HN 0.073 nan 8.360 nan 0.000 0.447 250 P HA 0.148 nan 4.420 nan 0.000 0.272 250 P C -0.429 176.954 177.300 0.140 0.000 1.223 250 P CA 0.139 63.349 63.100 0.183 0.000 0.784 250 P CB 0.553 32.313 31.700 0.101 0.000 0.923 251 I N 1.495 122.068 120.570 0.004 0.000 2.378 251 I HA 0.265 4.435 4.170 0.000 0.000 0.291 251 I C 0.429 176.504 176.117 -0.070 0.000 0.992 251 I CA -0.247 60.968 61.300 -0.141 0.000 1.154 251 I CB 1.720 39.467 38.000 -0.422 0.000 1.315 251 I HN 0.197 nan 8.210 nan 0.000 0.448 252 T N 6.589 121.120 114.554 -0.038 0.000 2.940 252 T HA 0.612 4.962 4.350 0.000 0.000 0.288 252 T C -0.121 174.577 174.700 -0.005 0.000 1.033 252 T CA -0.432 61.663 62.100 -0.009 0.000 1.033 252 T CB 1.954 70.830 68.868 0.014 0.000 1.079 252 T HN 0.298 nan 8.240 nan 0.000 0.496 253 I N 3.542 124.116 120.570 0.007 0.000 2.555 253 I HA 0.236 4.407 4.170 0.000 0.000 0.275 253 I C -1.369 174.768 176.117 0.033 0.000 1.082 253 I CA -1.973 59.342 61.300 0.025 0.000 1.167 253 I CB 1.907 39.918 38.000 0.019 0.000 1.312 253 I HN 0.481 nan 8.210 nan 0.000 0.493 254 P HA -0.050 nan 4.420 nan 0.000 0.222 254 P C 0.363 177.686 177.300 0.039 0.000 1.147 254 P CA 0.938 64.064 63.100 0.043 0.000 0.790 254 P CB 0.980 32.719 31.700 0.066 0.000 0.780 255 V N -1.121 118.834 119.914 0.069 0.000 3.174 255 V HA 0.373 4.493 4.120 0.000 0.000 0.280 255 V C -1.717 174.457 176.094 0.133 0.000 1.554 255 V CA -0.729 61.617 62.300 0.076 0.000 1.016 255 V CB 2.720 34.590 31.823 0.077 0.000 1.197 255 V HN 0.308 nan 8.190 nan 0.000 0.453 256 E N 3.474 123.762 120.200 0.146 0.000 2.437 256 E HA 0.836 5.186 4.350 0.000 0.000 0.280 256 E C -0.713 176.009 176.600 0.203 0.000 1.044 256 E CA -0.365 56.129 56.400 0.157 0.000 0.826 256 E CB 2.259 32.009 29.700 0.084 0.000 1.358 256 E HN 1.890 nan 8.360 nan 0.000 0.459 257 G N 0.576 109.473 108.800 0.160 0.000 2.368 257 G HA2 0.360 4.320 3.960 0.000 0.000 0.301 257 G HA3 0.360 4.320 3.960 0.000 0.000 0.301 257 G C -1.585 173.355 174.900 0.066 0.000 1.640 257 G CA -0.824 44.383 45.100 0.178 0.000 0.941 257 G HN 0.464 nan 8.290 nan 0.000 0.695 258 I N 1.939 122.517 120.570 0.014 0.000 2.439 258 I HA 0.358 4.528 4.170 0.000 0.000 0.283 258 I C -0.296 175.765 176.117 -0.093 0.000 1.023 258 I CA -0.843 60.417 61.300 -0.067 0.000 1.100 258 I CB 1.790 39.721 38.000 -0.114 0.000 1.238 258 I HN 0.370 nan 8.210 nan 0.000 0.445 262 S N -0.591 114.826 115.700 -0.472 0.000 2.817 262 S HA 0.414 4.884 4.470 0.000 0.000 0.262 262 S C 0.153 174.629 174.600 -0.207 0.000 1.051 262 S CA -0.171 57.850 58.200 -0.299 0.000 1.185 262 S CB 0.634 63.798 63.200 -0.060 0.000 1.152 262 S HN 0.429 nan 8.310 nan 0.000 0.653 263 L N 3.742 124.826 121.223 -0.230 0.000 2.454 263 L HA 0.513 4.853 4.340 0.000 0.000 0.284 263 L C 0.412 177.212 176.870 -0.116 0.000 1.139 263 L CA 0.148 54.886 54.840 -0.171 0.000 0.911 263 L CB 0.141 42.086 42.059 -0.190 0.000 1.262 263 L HN 0.341 nan 8.230 nan 0.000 0.453 267 S N 2.900 118.695 115.700 0.158 0.000 2.578 267 S HA 0.927 5.397 4.470 0.000 0.000 0.283 267 S C -0.679 174.019 174.600 0.164 0.000 1.195 267 S CA -0.628 57.660 58.200 0.146 0.000 1.050 267 S CB 2.020 65.300 63.200 0.134 0.000 1.012 267 S HN 0.422 nan 8.310 nan 0.000 0.511 268 V N 2.568 122.597 119.914 0.192 0.000 2.577 268 V HA 0.450 4.570 4.120 0.000 0.000 0.303 268 V C -0.478 175.667 176.094 0.086 0.000 1.042 268 V CA -0.708 61.664 62.300 0.120 0.000 0.872 268 V CB 1.729 33.611 31.823 0.099 0.000 0.998 268 V HN 0.860 nan 8.190 nan 0.000 0.423 269 Q N 4.230 124.055 119.800 0.042 0.000 2.322 269 Q HA 0.567 4.907 4.340 0.000 0.000 0.265 269 Q C -1.419 174.593 176.000 0.019 0.000 0.985 269 Q CA -0.631 55.197 55.803 0.042 0.000 0.849 269 Q CB 1.665 30.429 28.738 0.044 0.000 1.274 269 Q HN 0.640 nan 8.270 nan 0.000 0.449 270 I N 4.191 124.787 120.570 0.043 0.000 2.321 270 I HA 0.415 4.585 4.170 0.000 0.000 0.291 270 I C 0.829 177.013 176.117 0.113 0.000 0.998 270 I CA 0.432 61.772 61.300 0.067 0.000 1.227 270 I CB 0.400 38.459 38.000 0.097 0.000 1.368 270 I HN 0.966 nan 8.210 nan 0.000 0.466 271 G N 0.000 108.886 108.800 0.143 0.000 5.446 271 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 271 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 271 G CA 0.000 45.178 45.100 0.129 0.000 0.502 271 G HN 0.000 nan 8.290 nan 0.000 0.925