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 1wko_1_A DATA FIRST_RESID 7 DATA SEQUENCE RVIEPLIMGR VVGDVLDFFT PTTKMNVSYN KKQVSNGHEL FPSSVSSKPR DATA SEQUENCE VEIHGGDLRS FFTLVMIDPD VPGPSDPFLK EHLHWIVTNI PGTTDATFGK DATA SEQUENCE EVVSYELPRP SIGIHRFVFV LFRQKQRRVI FPNIPSRDHF NTRKFAVEYD DATA SEQUENCE LGLPVAAVFF NAQRE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.301 176.300 0.001 0.000 0.893 7 R CA 0.000 56.110 56.100 0.017 0.000 0.921 7 R CB 0.000 30.309 30.300 0.016 0.000 0.687 8 V N 1.039 120.939 119.914 -0.022 0.000 2.626 8 V HA 0.128 4.248 4.120 0.000 0.000 0.252 8 V C 2.182 178.246 176.094 -0.051 0.000 1.067 8 V CA 1.897 64.178 62.300 -0.031 0.000 1.081 8 V CB -0.098 31.700 31.823 -0.041 0.000 0.686 8 V HN 0.562 nan 8.190 nan 0.000 0.468 9 I N 0.021 120.523 120.570 -0.113 0.000 3.793 9 I HA 0.032 4.202 4.170 0.000 0.000 0.315 9 I C 2.165 178.261 176.117 -0.034 0.000 1.275 9 I CA 0.440 61.639 61.300 -0.169 0.000 1.214 9 I CB 0.129 37.868 38.000 -0.434 0.000 1.018 9 I HN 0.252 nan 8.210 nan 0.000 0.439 10 E N 2.176 122.382 120.200 0.010 0.000 2.070 10 E HA -0.203 4.147 4.350 0.000 0.000 0.197 10 E C -0.722 175.926 176.600 0.081 0.000 1.004 10 E CA 2.185 58.613 56.400 0.047 0.000 0.805 10 E CB -1.286 28.440 29.700 0.043 0.000 0.744 10 E HN 0.336 nan 8.360 nan 0.000 0.451 11 P HA -0.097 nan 4.420 nan 0.000 0.218 11 P C 1.178 178.651 177.300 0.289 0.000 1.149 11 P CA 1.135 64.342 63.100 0.179 0.000 0.817 11 P CB -0.063 31.738 31.700 0.167 0.000 0.785 12 L N -1.716 119.647 121.223 0.233 0.000 2.156 12 L HA -0.098 4.242 4.340 0.000 0.000 0.208 12 L C 2.333 179.247 176.870 0.073 0.000 1.095 12 L CA 1.165 56.110 54.840 0.175 0.000 0.770 12 L CB -0.670 41.478 42.059 0.148 0.000 0.914 12 L HN -0.058 nan 8.230 nan 0.000 0.439 13 I N -1.049 119.568 120.570 0.077 0.000 2.235 13 I HA -0.246 3.924 4.170 0.000 0.000 0.241 13 I C 2.510 178.661 176.117 0.056 0.000 1.085 13 I CA 0.867 62.208 61.300 0.069 0.000 1.378 13 I CB -0.157 37.896 38.000 0.088 0.000 1.076 13 I HN 0.225 nan 8.210 nan 0.000 0.415 14 M N 1.311 120.954 119.600 0.072 0.000 2.202 14 M HA -0.096 4.384 4.480 0.000 0.000 0.262 14 M C 1.824 178.166 176.300 0.068 0.000 1.063 14 M CA 1.692 57.032 55.300 0.066 0.000 1.097 14 M CB -0.793 31.850 32.600 0.072 0.000 1.382 14 M HN 0.181 nan 8.290 nan 0.000 0.413 15 G N -1.325 107.532 108.800 0.095 0.000 2.920 15 G HA2 0.012 3.972 3.960 0.000 0.000 0.208 15 G HA3 0.012 3.972 3.960 0.000 0.000 0.208 15 G C 0.684 175.514 174.900 -0.117 0.000 1.159 15 G CA 0.196 45.333 45.100 0.061 0.000 0.784 15 G HN 0.621 nan 8.290 nan 0.000 0.535 16 R N -1.875 118.581 120.500 -0.073 0.000 3.989 16 R HA -0.200 4.140 4.340 0.000 0.000 0.377 16 R C 1.538 177.759 176.300 -0.132 0.000 1.158 16 R CA 0.560 56.614 56.100 -0.078 0.000 1.035 16 R CB -2.301 27.960 30.300 -0.066 0.000 1.557 16 R HN 0.314 nan 8.270 nan 0.000 0.551 17 V N 0.208 119.987 119.914 -0.225 0.000 2.295 17 V HA -0.132 3.988 4.120 0.000 0.000 0.246 17 V C 1.413 177.480 176.094 -0.045 0.000 1.049 17 V CA 1.897 64.065 62.300 -0.220 0.000 1.024 17 V CB -0.056 31.553 31.823 -0.357 0.000 0.648 17 V HN 0.162 nan 8.190 nan 0.000 0.447 18 V N 0.874 120.800 119.914 0.019 0.000 2.439 18 V HA 0.561 4.681 4.120 0.000 0.000 0.271 18 V C 1.048 177.182 176.094 0.067 0.000 1.040 18 V CA 1.249 63.607 62.300 0.098 0.000 1.002 18 V CB -0.153 31.749 31.823 0.132 0.000 1.000 18 V HN 0.694 nan 8.190 nan 0.000 0.477 19 G N 4.664 113.507 108.800 0.071 0.000 2.698 19 G HA2 -0.200 3.760 3.960 0.000 0.000 0.200 19 G HA3 -0.200 3.760 3.960 0.000 0.000 0.200 19 G C 0.603 175.518 174.900 0.025 0.000 2.083 19 G CA 0.230 45.358 45.100 0.046 0.000 1.629 19 G HN 0.555 nan 8.290 nan 0.000 0.565 20 D N 0.578 120.974 120.400 -0.007 0.000 2.144 20 D HA 0.120 4.760 4.640 0.000 0.000 0.200 20 D C 2.486 178.781 176.300 -0.008 0.000 0.978 20 D CA 1.901 55.888 54.000 -0.021 0.000 0.833 20 D CB 0.161 40.925 40.800 -0.060 0.000 0.961 20 D HN 0.393 nan 8.370 nan 0.000 0.470 21 V N -0.699 119.215 119.914 -0.001 0.000 3.090 21 V HA 0.194 4.314 4.120 0.000 0.000 0.237 21 V C 0.741 176.876 176.094 0.068 0.000 1.209 21 V CA 0.198 62.511 62.300 0.023 0.000 1.209 21 V CB 0.796 32.618 31.823 -0.002 0.000 0.971 21 V HN -0.029 nan 8.190 nan 0.000 0.477 22 L N 0.237 121.511 121.223 0.084 0.000 2.341 22 L HA 0.598 4.938 4.340 0.000 0.000 0.267 22 L C -0.879 176.092 176.870 0.167 0.000 1.009 22 L CA -0.811 54.107 54.840 0.131 0.000 0.819 22 L CB 1.785 43.929 42.059 0.142 0.000 1.323 22 L HN 0.083 nan 8.230 nan 0.000 0.425 23 D N 0.383 120.897 120.400 0.191 0.000 2.358 23 D HA 0.153 4.793 4.640 0.000 0.000 0.244 23 D C -0.369 176.131 176.300 0.333 0.000 1.163 23 D CA -0.159 53.976 54.000 0.226 0.000 0.945 23 D CB 0.987 41.906 40.800 0.198 0.000 1.152 23 D HN 0.160 nan 8.370 nan 0.000 0.451 24 F N 1.611 121.657 119.950 0.161 0.000 2.602 24 F HA 0.195 4.722 4.527 0.000 0.000 0.367 24 F C -0.177 175.766 175.800 0.239 0.000 1.126 24 F CA 0.156 58.236 58.000 0.133 0.000 1.321 24 F CB -0.041 38.988 39.000 0.049 0.000 1.094 24 F HN 0.217 nan 8.300 nan 0.000 0.594 25 F N 1.458 121.038 119.950 -0.617 0.000 2.685 25 F HA 0.600 5.127 4.527 0.000 0.000 0.315 25 F C -1.255 174.216 175.800 -0.548 0.000 1.126 25 F CA -1.186 56.589 58.000 -0.376 0.000 0.950 25 F CB 0.945 39.848 39.000 -0.161 0.000 1.360 25 F HN 0.159 nan 8.300 nan 0.000 0.469 26 T N 2.772 117.254 114.554 -0.121 0.000 2.770 26 T HA 0.463 4.813 4.350 0.000 0.000 0.297 26 T C -2.760 171.979 174.700 0.066 0.000 0.997 26 T CA -1.202 60.808 62.100 -0.150 0.000 0.949 26 T CB 0.973 69.841 68.868 0.001 0.000 0.941 26 T HN 0.307 nan 8.240 nan 0.000 0.457 27 P HA 0.184 nan 4.420 nan 0.000 0.267 27 P C 0.703 178.069 177.300 0.110 0.000 1.205 27 P CA -0.137 63.065 63.100 0.170 0.000 0.765 27 P CB 0.556 32.292 31.700 0.059 0.000 0.828 28 T N -2.010 112.623 114.554 0.132 0.000 3.041 28 T HA 0.159 4.509 4.350 0.000 0.000 0.276 28 T C 0.366 175.116 174.700 0.084 0.000 0.948 28 T CA 0.034 62.192 62.100 0.097 0.000 0.885 28 T CB -0.138 68.796 68.868 0.109 0.000 1.175 28 T HN 0.257 nan 8.240 nan 0.000 0.529 29 T N 3.166 117.763 114.554 0.072 0.000 2.824 29 T HA 0.524 4.874 4.350 0.000 0.000 0.282 29 T C -0.881 173.819 174.700 0.000 0.000 0.993 29 T CA -0.848 61.256 62.100 0.006 0.000 0.967 29 T CB 1.699 70.520 68.868 -0.079 0.000 0.960 29 T HN -0.039 nan 8.240 nan 0.000 0.441 30 K N 3.149 123.558 120.400 0.015 0.000 2.276 30 K HA 0.414 4.734 4.320 0.000 0.000 0.283 30 K C -0.340 176.299 176.600 0.065 0.000 1.044 30 K CA -0.227 56.093 56.287 0.054 0.000 0.944 30 K CB 1.138 33.675 32.500 0.063 0.000 1.012 30 K HN 0.635 nan 8.250 nan 0.000 0.472 31 M N 2.813 122.437 119.600 0.040 0.000 2.393 31 M HA 0.311 4.791 4.480 0.000 0.000 0.316 31 M C -1.469 174.844 176.300 0.022 0.000 1.087 31 M CA -0.468 54.828 55.300 -0.006 0.000 0.937 31 M CB 1.373 33.947 32.600 -0.043 0.000 1.668 31 M HN 0.474 nan 8.290 nan 0.000 0.438 32 N N 3.315 122.020 118.700 0.008 0.000 2.442 32 N HA 0.483 5.223 4.740 0.000 0.000 0.274 32 N C -1.633 173.819 175.510 -0.096 0.000 1.002 32 N CA -0.626 52.417 53.050 -0.011 0.000 0.910 32 N CB 2.375 40.896 38.487 0.055 0.000 1.244 32 N HN 0.320 nan 8.380 nan 0.000 0.492 33 V N 1.608 121.428 119.914 -0.157 0.000 2.394 33 V HA 0.666 4.786 4.120 0.000 0.000 0.282 33 V C -0.096 175.850 176.094 -0.246 0.000 1.031 33 V CA -0.521 61.598 62.300 -0.302 0.000 0.881 33 V CB 0.940 32.429 31.823 -0.556 0.000 0.982 33 V HN 0.814 nan 8.190 nan 0.000 0.451 34 S N 4.206 119.726 115.700 -0.300 0.000 2.541 34 S HA 0.751 5.221 4.470 0.000 0.000 0.280 34 S C -1.465 172.942 174.600 -0.321 0.000 1.112 34 S CA -0.758 57.316 58.200 -0.209 0.000 0.925 34 S CB 1.432 64.564 63.200 -0.112 0.000 1.067 34 S HN 0.427 nan 8.310 nan 0.000 0.479 35 Y N 1.463 121.691 120.300 -0.121 0.000 2.334 35 Y HA 0.419 4.970 4.550 0.000 0.000 0.336 35 Y C 0.359 176.198 175.900 -0.101 0.000 0.960 35 Y CA -0.473 57.552 58.100 -0.125 0.000 1.164 35 Y CB 1.094 39.464 38.460 -0.150 0.000 1.155 35 Y HN 0.975 nan 8.280 nan 0.000 0.478 36 N N 3.230 121.951 118.700 0.036 0.000 2.714 36 N HA -0.306 4.434 4.740 0.000 0.000 0.252 36 N C -0.122 175.385 175.510 -0.006 0.000 1.014 36 N CA 1.212 54.265 53.050 0.005 0.000 0.735 36 N CB -0.599 37.894 38.487 0.011 0.000 0.924 36 N HN 0.772 nan 8.380 nan 0.000 0.540 37 K N -3.081 117.306 120.400 -0.022 0.000 3.500 37 K HA -0.266 4.054 4.320 0.000 0.000 0.313 37 K C -0.792 175.793 176.600 -0.024 0.000 1.338 37 K CA 1.326 57.597 56.287 -0.026 0.000 0.963 37 K CB -0.738 31.749 32.500 -0.022 0.000 1.267 37 K HN 0.443 nan 8.250 nan 0.000 0.448 38 K N 2.031 122.423 120.400 -0.012 0.000 2.264 38 K HA 0.197 4.517 4.320 0.000 0.000 0.277 38 K C -0.005 176.586 176.600 -0.016 0.000 1.067 38 K CA -0.392 55.884 56.287 -0.019 0.000 0.900 38 K CB 1.298 33.786 32.500 -0.020 0.000 1.124 38 K HN 0.066 nan 8.250 nan 0.000 0.469 39 Q N 2.064 121.843 119.800 -0.036 0.000 2.315 39 Q HA 0.014 4.354 4.340 0.000 0.000 0.289 39 Q C -0.319 175.664 176.000 -0.028 0.000 1.044 39 Q CA 0.064 55.843 55.803 -0.039 0.000 0.920 39 Q CB 0.862 29.573 28.738 -0.045 0.000 1.214 39 Q HN 0.347 nan 8.270 nan 0.000 0.392 40 V N 3.288 123.203 119.914 0.001 0.000 2.521 40 V HA 0.001 4.122 4.120 0.000 0.000 0.286 40 V C 0.383 176.495 176.094 0.030 0.000 1.034 40 V CA 0.303 62.636 62.300 0.054 0.000 1.045 40 V CB 1.247 33.167 31.823 0.162 0.000 0.974 40 V HN 0.648 nan 8.190 nan 0.000 0.480 41 S N 4.925 120.627 115.700 0.004 0.000 2.429 41 S HA 0.308 4.778 4.470 0.000 0.000 0.302 41 S C 0.154 174.815 174.600 0.101 0.000 1.115 41 S CA -0.836 57.366 58.200 0.004 0.000 1.095 41 S CB 0.248 63.321 63.200 -0.212 0.000 0.987 41 S HN 0.796 nan 8.310 nan 0.000 0.474 42 N N 2.823 121.556 118.700 0.056 0.000 2.236 42 N HA 0.044 4.784 4.740 0.000 0.000 0.274 42 N C 1.295 176.632 175.510 -0.288 0.000 1.339 42 N CA 1.793 54.776 53.050 -0.112 0.000 0.845 42 N CB 0.357 38.861 38.487 0.028 0.000 1.091 42 N HN 1.047 nan 8.380 nan 0.000 0.489 43 G N 1.713 109.959 108.800 -0.923 0.000 2.179 43 G HA2 -0.246 3.715 3.960 0.000 0.000 0.260 43 G HA3 -0.246 3.715 3.960 0.000 0.000 0.260 43 G C 0.087 174.784 174.900 -0.337 0.000 0.977 43 G CA 0.064 44.708 45.100 -0.759 0.000 0.641 43 G HN 0.759 nan 8.290 nan 0.000 0.533 44 H N 0.777 119.739 119.070 -0.180 0.000 2.551 44 H HA 0.402 4.958 4.556 0.000 0.000 0.358 44 H C 0.333 175.644 175.328 -0.027 0.000 1.151 44 H CA 0.069 56.069 56.048 -0.080 0.000 1.374 44 H CB 1.232 30.949 29.762 -0.076 0.000 1.473 44 H HN 0.469 nan 8.280 nan 0.000 0.574 45 E N 2.277 122.513 120.200 0.060 0.000 2.313 45 E HA 0.315 4.666 4.350 0.000 0.000 0.276 45 E C -0.935 175.595 176.600 -0.116 0.000 1.031 45 E CA -0.433 55.973 56.400 0.010 0.000 0.857 45 E CB 0.629 30.297 29.700 -0.054 0.000 1.040 45 E HN 0.347 nan 8.360 nan 0.000 0.408 46 L N 3.523 124.670 121.223 -0.127 0.000 2.354 46 L HA 0.459 4.799 4.340 0.000 0.000 0.264 46 L C -0.698 175.997 176.870 -0.292 0.000 1.008 46 L CA -1.173 53.471 54.840 -0.327 0.000 0.819 46 L CB 1.182 42.934 42.059 -0.513 0.000 1.339 46 L HN 0.542 nan 8.230 nan 0.000 0.420 47 F N 1.465 121.336 119.950 -0.133 0.000 2.443 47 F HA 0.248 4.775 4.527 0.000 0.000 0.353 47 F C -1.328 174.369 175.800 -0.172 0.000 1.101 47 F CA -1.752 56.182 58.000 -0.111 0.000 1.226 47 F CB 0.222 39.163 39.000 -0.098 0.000 1.140 47 F HN 0.286 nan 8.300 nan 0.000 0.557 48 P HA -0.216 nan 4.420 nan 0.000 0.216 48 P C 1.617 178.872 177.300 -0.074 0.000 1.150 48 P CA 2.206 65.274 63.100 -0.053 0.000 0.843 48 P CB -0.008 31.674 31.700 -0.029 0.000 0.787 49 S N -1.824 113.858 115.700 -0.030 0.000 2.419 49 S HA -0.104 4.366 4.470 0.000 0.000 0.233 49 S C 1.938 176.492 174.600 -0.077 0.000 1.016 49 S CA 1.516 59.683 58.200 -0.056 0.000 0.974 49 S CB -1.352 61.803 63.200 -0.074 0.000 0.786 49 S HN 0.038 nan 8.310 nan 0.000 0.492 50 S N 0.909 116.550 115.700 -0.097 0.000 2.489 50 S HA 0.100 4.570 4.470 0.000 0.000 0.228 50 S C 1.339 175.727 174.600 -0.353 0.000 0.995 50 S CA 0.798 58.894 58.200 -0.172 0.000 0.934 50 S CB 0.124 63.219 63.200 -0.174 0.000 0.771 50 S HN 0.758 nan 8.310 nan 0.000 0.522 51 V N 0.016 119.680 119.914 -0.417 0.000 3.085 51 V HA 0.342 4.462 4.120 0.000 0.000 0.345 51 V C 1.251 177.298 176.094 -0.079 0.000 1.397 51 V CA 0.209 62.137 62.300 -0.620 0.000 1.165 51 V CB -0.228 31.058 31.823 -0.896 0.000 1.153 51 V HN 0.361 nan 8.190 nan 0.000 0.495 52 S N -0.265 115.418 115.700 -0.029 0.000 2.481 52 S HA 0.132 4.602 4.470 0.000 0.000 0.231 52 S C 0.910 175.607 174.600 0.163 0.000 0.996 52 S CA 0.573 58.815 58.200 0.071 0.000 0.942 52 S CB -0.241 62.965 63.200 0.010 0.000 0.768 52 S HN 0.600 nan 8.310 nan 0.000 0.520 53 S N 1.603 117.361 115.700 0.096 0.000 2.607 53 S HA 0.481 4.951 4.470 0.000 0.000 0.303 53 S C -0.463 173.913 174.600 -0.374 0.000 1.086 53 S CA -1.164 57.010 58.200 -0.043 0.000 0.995 53 S CB 1.492 64.657 63.200 -0.059 0.000 1.084 53 S HN 0.621 nan 8.310 nan 0.000 0.507 54 K N 1.490 121.359 120.400 -0.886 0.000 2.414 54 K HA 0.247 4.567 4.320 0.000 0.000 0.272 54 K C -2.593 173.511 176.600 -0.826 0.000 0.993 54 K CA -0.830 54.523 56.287 -1.556 0.000 0.964 54 K CB -0.396 31.237 32.500 -1.445 0.000 0.925 54 K HN 0.206 nan 8.250 nan 0.000 0.487 55 P HA 0.124 nan 4.420 nan 0.000 0.278 55 P C -1.171 175.912 177.300 -0.362 0.000 1.266 55 P CA -0.669 61.911 63.100 -0.866 0.000 0.807 55 P CB 0.845 31.743 31.700 -1.337 0.000 1.094 56 R N 0.408 120.735 120.500 -0.289 0.000 2.308 56 R HA 0.432 4.772 4.340 0.000 0.000 0.305 56 R C -1.163 175.061 176.300 -0.128 0.000 1.053 56 R CA -0.427 55.594 56.100 -0.130 0.000 0.957 56 R CB 0.322 30.558 30.300 -0.107 0.000 1.022 56 R HN 0.234 nan 8.270 nan 0.000 0.461 57 V N 5.026 124.912 119.914 -0.047 0.000 2.357 57 V HA 0.229 4.349 4.120 0.000 0.000 0.281 57 V C -0.628 175.407 176.094 -0.098 0.000 1.015 57 V CA -0.688 61.557 62.300 -0.090 0.000 0.827 57 V CB 1.272 33.052 31.823 -0.072 0.000 1.018 57 V HN 0.857 nan 8.190 nan 0.000 0.432 58 E N 4.991 125.115 120.200 -0.126 0.000 2.231 58 E HA 0.665 5.015 4.350 0.000 0.000 0.277 58 E C -0.598 175.775 176.600 -0.379 0.000 0.999 58 E CA -0.565 55.703 56.400 -0.220 0.000 0.827 58 E CB 2.555 32.152 29.700 -0.171 0.000 1.101 58 E HN 0.753 nan 8.360 nan 0.000 0.393 59 I N -0.849 119.403 120.570 -0.530 0.000 2.569 59 I HA 0.512 4.682 4.170 0.000 0.000 0.296 59 I C -0.650 175.045 176.117 -0.702 0.000 1.028 59 I CA -0.892 60.077 61.300 -0.551 0.000 1.082 59 I CB 1.854 39.547 38.000 -0.512 0.000 1.264 59 I HN 0.396 nan 8.210 nan 0.000 0.429 60 H N 3.272 122.220 119.070 -0.203 0.000 2.637 60 H HA 0.706 5.262 4.556 0.000 0.000 0.363 60 H C 0.185 175.440 175.328 -0.122 0.000 1.131 60 H CA -0.040 55.926 56.048 -0.138 0.000 1.183 60 H CB 2.039 31.745 29.762 -0.095 0.000 1.637 60 H HN 1.192 nan 8.280 nan 0.000 0.531 61 G N 0.342 109.165 108.800 0.039 0.000 2.730 61 G HA2 0.291 4.251 3.960 0.000 0.000 0.686 61 G HA3 0.291 4.251 3.960 0.000 0.000 0.686 61 G C 0.144 175.061 174.900 0.029 0.000 1.343 61 G CA -0.160 44.957 45.100 0.029 0.000 0.826 61 G HN 1.400 nan 8.290 nan 0.000 0.582 62 G N -0.105 108.720 108.800 0.041 0.000 2.728 62 G HA2 0.299 4.259 3.960 0.000 0.000 0.294 62 G HA3 0.299 4.259 3.960 0.000 0.000 0.294 62 G C -0.124 174.801 174.900 0.043 0.000 1.342 62 G CA 0.723 45.861 45.100 0.064 0.000 0.866 62 G HN 1.840 nan 8.290 nan 0.000 0.534 63 D N -0.165 120.258 120.400 0.038 0.000 2.487 63 D HA 0.158 4.798 4.640 0.000 0.000 0.243 63 D C 1.915 178.200 176.300 -0.024 0.000 1.154 63 D CA 0.011 54.009 54.000 -0.004 0.000 0.876 63 D CB 0.880 41.666 40.800 -0.023 0.000 1.161 63 D HN 0.364 nan 8.370 nan 0.000 0.478 64 L N 3.986 125.176 121.223 -0.055 0.000 2.261 64 L HA -0.129 4.211 4.340 0.000 0.000 0.216 64 L C 2.406 179.173 176.870 -0.173 0.000 1.114 64 L CA 1.195 55.977 54.840 -0.097 0.000 0.777 64 L CB -0.188 41.816 42.059 -0.091 0.000 0.910 64 L HN 0.327 nan 8.230 nan 0.000 0.440 65 R N -1.431 118.966 120.500 -0.172 0.000 2.297 65 R HA 0.126 4.466 4.340 0.000 0.000 0.197 65 R C 0.741 176.802 176.300 -0.398 0.000 0.943 65 R CA -0.130 55.814 56.100 -0.261 0.000 1.038 65 R CB 0.082 30.297 30.300 -0.142 0.000 0.957 65 R HN 0.181 nan 8.270 nan 0.000 0.484 66 S N 0.492 116.017 115.700 -0.292 0.000 2.585 66 S HA 0.217 4.687 4.470 0.000 0.000 0.273 66 S C -0.490 173.819 174.600 -0.485 0.000 1.339 66 S CA 0.061 58.065 58.200 -0.327 0.000 1.028 66 S CB 0.452 63.529 63.200 -0.205 0.000 0.906 66 S HN -0.016 nan 8.310 nan 0.000 0.528 67 F N 1.315 121.085 119.950 -0.299 0.000 2.532 67 F HA 0.644 5.171 4.527 0.000 0.000 0.321 67 F C -0.485 175.049 175.800 -0.443 0.000 1.089 67 F CA -0.914 56.972 58.000 -0.189 0.000 0.926 67 F CB 1.249 40.173 39.000 -0.127 0.000 1.168 67 F HN 0.397 nan 8.300 nan 0.000 0.459 68 F N 0.110 120.176 119.950 0.193 0.000 2.577 68 F HA 0.608 5.135 4.527 0.000 0.000 0.318 68 F C 0.017 175.868 175.800 0.086 0.000 1.065 68 F CA -0.828 57.238 58.000 0.110 0.000 0.929 68 F CB 2.343 41.376 39.000 0.055 0.000 1.237 68 F HN 0.166 nan 8.300 nan 0.000 0.468 69 T N 3.264 117.990 114.554 0.287 0.000 2.823 69 T HA 0.578 4.928 4.350 0.000 0.000 0.279 69 T C -1.450 173.396 174.700 0.245 0.000 0.998 69 T CA -0.428 61.796 62.100 0.207 0.000 0.994 69 T CB 1.311 70.298 68.868 0.198 0.000 0.960 69 T HN 0.404 nan 8.240 nan 0.000 0.448 70 L N 5.753 127.025 121.223 0.082 0.000 2.322 70 L HA 0.838 5.178 4.340 0.000 0.000 0.281 70 L C -0.683 176.170 176.870 -0.028 0.000 1.014 70 L CA -0.681 54.165 54.840 0.010 0.000 0.815 70 L CB 1.325 43.275 42.059 -0.182 0.000 1.247 70 L HN 0.489 nan 8.230 nan 0.000 0.421 71 V N 3.224 123.179 119.914 0.067 0.000 2.823 71 V HA 0.679 4.799 4.120 0.000 0.000 0.312 71 V C -0.705 175.410 176.094 0.035 0.000 1.072 71 V CA -0.771 61.515 62.300 -0.022 0.000 0.937 71 V CB 1.880 33.673 31.823 -0.051 0.000 1.013 71 V HN 0.975 nan 8.190 nan 0.000 0.430 72 M N 6.471 126.078 119.600 0.011 0.000 2.253 72 M HA 0.702 5.182 4.480 0.000 0.000 0.314 72 M C -1.546 174.716 176.300 -0.063 0.000 1.019 72 M CA -0.708 54.552 55.300 -0.066 0.000 0.932 72 M CB 1.563 34.200 32.600 0.061 0.000 1.606 72 M HN 0.973 nan 8.290 nan 0.000 0.430 73 I N 1.283 121.801 120.570 -0.087 0.000 2.969 73 I HA 0.672 4.842 4.170 0.000 0.000 0.307 73 I C -1.864 174.223 176.117 -0.049 0.000 1.149 73 I CA -0.647 60.643 61.300 -0.016 0.000 1.008 73 I CB 2.093 40.105 38.000 0.020 0.000 1.232 73 I HN 0.622 nan 8.210 nan 0.000 0.435 74 D N 5.593 125.996 120.400 0.006 0.000 2.469 74 D HA 0.472 5.112 4.640 0.000 0.000 0.251 74 D C -2.203 174.010 176.300 -0.145 0.000 1.173 74 D CA -2.129 51.747 54.000 -0.207 0.000 0.882 74 D CB 2.484 43.185 40.800 -0.165 0.000 1.129 74 D HN 0.337 nan 8.370 nan 0.000 0.549 75 P HA 0.130 nan 4.420 nan 0.000 0.245 75 P C -0.354 176.814 177.300 -0.221 0.000 1.206 75 P CA 0.206 63.215 63.100 -0.150 0.000 0.781 75 P CB 0.566 32.183 31.700 -0.139 0.000 0.994 76 D N 0.841 121.024 120.400 -0.360 0.000 3.163 76 D HA 0.152 4.792 4.640 0.000 0.000 0.284 76 D C 0.125 176.011 176.300 -0.690 0.000 1.368 76 D CA -0.062 53.634 54.000 -0.507 0.000 0.895 76 D CB 0.931 41.364 40.800 -0.612 0.000 1.061 76 D HN 0.084 nan 8.370 nan 0.000 0.496 77 V N -1.578 118.088 119.914 -0.413 0.000 2.555 77 V HA 0.469 4.589 4.120 0.000 0.000 0.302 77 V C -2.089 173.729 176.094 -0.461 0.000 1.038 77 V CA -1.950 60.141 62.300 -0.348 0.000 0.887 77 V CB 2.463 34.163 31.823 -0.205 0.000 0.991 77 V HN -0.215 nan 8.190 nan 0.000 0.434 78 P HA 0.211 nan 4.420 nan 0.000 0.231 78 P C 0.650 177.881 177.300 -0.115 0.000 1.168 78 P CA 1.042 63.988 63.100 -0.256 0.000 0.779 78 P CB 0.460 32.014 31.700 -0.244 0.000 0.844 79 G N 0.158 108.837 108.800 -0.201 0.000 2.659 79 G HA2 0.435 4.395 3.960 0.000 0.000 0.296 79 G HA3 0.435 4.395 3.960 0.000 0.000 0.296 79 G C -2.425 172.343 174.900 -0.221 0.000 1.369 79 G CA -1.446 43.572 45.100 -0.138 0.000 0.937 79 G HN -0.313 nan 8.290 nan 0.000 0.485 80 P HA -0.059 nan 4.420 nan 0.000 0.220 80 P C 1.590 178.840 177.300 -0.084 0.000 1.148 80 P CA 0.987 63.983 63.100 -0.173 0.000 0.803 80 P CB 0.414 32.034 31.700 -0.133 0.000 0.782 81 S N -0.757 114.919 115.700 -0.039 0.000 2.453 81 S HA -0.062 4.408 4.470 0.000 0.000 0.231 81 S C 0.869 175.480 174.600 0.018 0.000 1.005 81 S CA 0.995 59.193 58.200 -0.004 0.000 0.949 81 S CB -0.413 62.796 63.200 0.015 0.000 0.774 81 S HN 0.182 nan 8.310 nan 0.000 0.510 82 D N 0.564 120.980 120.400 0.027 0.000 2.714 82 D HA 0.187 4.827 4.640 0.000 0.000 0.264 82 D C -2.895 173.449 176.300 0.073 0.000 1.231 82 D CA -1.621 52.443 54.000 0.106 0.000 0.802 82 D CB 1.006 41.914 40.800 0.181 0.000 1.319 82 D HN 0.016 nan 8.370 nan 0.000 0.528 83 P HA 0.135 nan 4.420 nan 0.000 0.214 83 P C 0.747 177.994 177.300 -0.089 0.000 1.826 83 P CA -0.521 62.495 63.100 -0.141 0.000 0.977 83 P CB -1.091 30.530 31.700 -0.132 0.000 1.930 84 F N -1.183 118.767 119.950 -0.000 0.000 2.699 84 F HA 0.129 4.656 4.527 0.000 0.000 0.298 84 F C 1.036 176.880 175.800 0.075 0.000 1.154 84 F CA 0.307 58.335 58.000 0.046 0.000 1.457 84 F CB -0.841 38.191 39.000 0.053 0.000 1.106 84 F HN -0.106 nan 8.300 nan 0.000 0.585 85 L N 1.219 122.260 121.223 -0.303 0.000 2.728 85 L HA 0.182 4.522 4.340 0.000 0.000 0.238 85 L C 0.817 177.536 176.870 -0.252 0.000 1.143 85 L CA -0.460 54.162 54.840 -0.362 0.000 0.937 85 L CB -0.356 41.438 42.059 -0.441 0.000 1.225 85 L HN 0.092 nan 8.230 nan 0.000 0.507 86 K N 0.943 121.282 120.400 -0.102 0.000 2.382 86 K HA 0.184 4.504 4.320 0.000 0.000 0.275 86 K C -0.476 176.149 176.600 0.043 0.000 1.009 86 K CA -0.152 56.109 56.287 -0.044 0.000 0.970 86 K CB 0.908 33.381 32.500 -0.045 0.000 0.934 86 K HN 0.029 nan 8.250 nan 0.000 0.479 87 E N 0.975 121.224 120.200 0.083 0.000 2.250 87 E HA 0.118 4.468 4.350 0.000 0.000 0.269 87 E C -1.176 175.477 176.600 0.088 0.000 1.018 87 E CA -0.916 55.532 56.400 0.079 0.000 0.873 87 E CB 0.996 30.789 29.700 0.155 0.000 1.134 87 E HN 0.574 nan 8.360 nan 0.000 0.403 88 H N 1.216 120.264 119.070 -0.038 0.000 2.562 88 H HA 0.263 4.819 4.556 0.000 0.000 0.314 88 H C -1.180 174.076 175.328 -0.120 0.000 1.079 88 H CA -0.753 55.242 56.048 -0.088 0.000 1.349 88 H CB 0.505 30.206 29.762 -0.102 0.000 1.432 88 H HN 0.194 nan 8.280 nan 0.000 0.479 89 L N 6.127 126.957 121.223 -0.656 0.000 2.281 89 L HA 0.138 4.478 4.340 0.000 0.000 0.285 89 L C 0.233 176.765 176.870 -0.564 0.000 1.074 89 L CA 0.410 54.861 54.840 -0.647 0.000 0.817 89 L CB 0.379 41.908 42.059 -0.884 0.000 1.168 89 L HN 0.831 nan 8.230 nan 0.000 0.434 90 H N 3.976 122.908 119.070 -0.230 0.000 2.639 90 H HA 0.104 4.660 4.556 0.000 0.000 0.267 90 H C -0.907 174.435 175.328 0.024 0.000 0.958 90 H CA 0.387 56.370 56.048 -0.108 0.000 1.221 90 H CB 0.755 30.472 29.762 -0.076 0.000 1.446 90 H HN 0.610 nan 8.280 nan 0.000 0.512 91 W N 0.762 122.002 121.300 -0.100 0.000 3.901 91 W HA 0.395 5.055 4.660 0.000 0.000 0.274 91 W C -2.287 174.183 176.519 -0.081 0.000 1.278 91 W CA -1.194 56.150 57.345 -0.003 0.000 1.235 91 W CB 0.313 29.902 29.460 0.215 0.000 1.261 91 W HN -0.224 nan 8.180 nan 0.000 0.546 92 I N 5.828 126.370 120.570 -0.048 0.000 2.534 92 I HA 0.468 4.638 4.170 0.000 0.000 0.288 92 I C -0.828 175.128 176.117 -0.269 0.000 1.077 92 I CA -1.209 59.953 61.300 -0.229 0.000 1.051 92 I CB 1.934 39.812 38.000 -0.203 0.000 1.234 92 I HN 0.026 nan 8.210 nan 0.000 0.425 93 V N 4.463 124.161 119.914 -0.360 0.000 2.531 93 V HA 0.533 4.653 4.120 0.000 0.000 0.301 93 V C 0.185 176.201 176.094 -0.130 0.000 1.034 93 V CA -0.462 61.685 62.300 -0.255 0.000 0.865 93 V CB 2.011 33.599 31.823 -0.391 0.000 0.995 93 V HN 0.881 nan 8.190 nan 0.000 0.424 94 T N 0.564 115.057 114.554 -0.100 0.000 2.938 94 T HA 0.503 4.854 4.350 0.000 0.000 0.285 94 T C 0.181 174.815 174.700 -0.109 0.000 1.028 94 T CA -0.663 61.367 62.100 -0.117 0.000 1.005 94 T CB 1.229 69.948 68.868 -0.247 0.000 1.157 94 T HN 0.599 nan 8.240 nan 0.000 0.550 95 N N -0.221 118.400 118.700 -0.131 0.000 2.740 95 N HA -0.134 4.606 4.740 0.000 0.000 0.248 95 N C -0.766 174.881 175.510 0.229 0.000 1.062 95 N CA 0.401 53.355 53.050 -0.159 0.000 0.704 95 N CB -1.786 36.417 38.487 -0.474 0.000 0.968 95 N HN 0.766 nan 8.380 nan 0.000 0.547 96 I N 0.989 121.742 120.570 0.305 0.000 2.379 96 I HA 0.154 4.324 4.170 0.000 0.000 0.290 96 I C -1.820 174.548 176.117 0.417 0.000 1.063 96 I CA -1.663 59.831 61.300 0.323 0.000 1.351 96 I CB 0.654 38.780 38.000 0.209 0.000 1.410 96 I HN -0.198 nan 8.210 nan 0.000 0.505 97 P HA 0.022 nan 4.420 nan 0.000 0.268 97 P C 0.313 177.631 177.300 0.030 0.000 1.204 97 P CA -0.126 62.977 63.100 0.004 0.000 0.768 97 P CB 0.477 32.133 31.700 -0.073 0.000 0.842 98 G N 2.265 111.112 108.800 0.079 0.000 2.391 98 G HA2 0.233 4.193 3.960 0.000 0.000 0.234 98 G HA3 0.233 4.193 3.960 0.000 0.000 0.234 98 G C 0.695 175.541 174.900 -0.090 0.000 1.284 98 G CA 0.646 45.821 45.100 0.126 0.000 0.873 98 G HN 0.865 nan 8.290 nan 0.000 0.549 99 T N -2.146 112.307 114.554 -0.168 0.000 6.386 99 T HA -0.326 4.024 4.350 0.000 0.000 0.278 99 T C 0.967 175.518 174.700 -0.248 0.000 2.163 99 T CA 2.723 64.706 62.100 -0.194 0.000 3.541 99 T CB -2.613 66.184 68.868 -0.118 0.000 1.383 99 T HN 2.010 nan 8.240 nan 0.000 1.186 100 T N -0.957 113.441 114.554 -0.260 0.000 2.624 100 T HA 0.666 5.016 4.350 0.000 0.000 0.223 100 T C -0.090 174.521 174.700 -0.149 0.000 0.992 100 T CA 0.467 62.400 62.100 -0.279 0.000 1.111 100 T CB 1.157 69.721 68.868 -0.507 0.000 2.611 100 T HN 1.011 nan 8.240 nan 0.000 0.489 101 D N -1.936 118.497 120.400 0.056 0.000 2.615 101 D HA 0.610 5.250 4.640 0.000 0.000 0.267 101 D C 1.022 177.414 176.300 0.153 0.000 1.236 101 D CA -0.382 53.663 54.000 0.074 0.000 0.839 101 D CB 0.907 41.760 40.800 0.088 0.000 1.380 101 D HN 0.558 nan 8.370 nan 0.000 0.433 102 A N -0.064 122.794 122.820 0.063 0.000 2.032 102 A HA -0.158 4.162 4.320 0.000 0.000 0.221 102 A C 2.056 179.696 177.584 0.093 0.000 1.165 102 A CA 2.587 54.650 52.037 0.043 0.000 0.645 102 A CB -1.529 17.454 19.000 -0.027 0.000 0.807 102 A HN 0.813 nan 8.150 nan 0.000 0.453 103 T N -3.947 110.657 114.554 0.084 0.000 3.007 103 T HA -0.050 4.300 4.350 0.000 0.000 0.270 103 T C 1.277 175.898 174.700 -0.133 0.000 1.107 103 T CA 1.217 63.295 62.100 -0.036 0.000 1.118 103 T CB -0.579 68.201 68.868 -0.145 0.000 0.889 103 T HN 0.320 nan 8.240 nan 0.000 0.506 104 F N 1.791 121.766 119.950 0.042 0.000 2.789 104 F HA 0.433 4.960 4.527 0.000 0.000 0.300 104 F C 1.899 177.747 175.800 0.080 0.000 1.132 104 F CA -0.407 57.628 58.000 0.058 0.000 1.404 104 F CB -0.213 38.818 39.000 0.052 0.000 1.114 104 F HN 0.334 nan 8.300 nan 0.000 0.584 105 G N -0.254 108.664 108.800 0.196 0.000 2.532 105 G HA2 0.362 4.322 3.960 0.000 0.000 0.291 105 G HA3 0.362 4.322 3.960 0.000 0.000 0.291 105 G C -1.048 173.902 174.900 0.083 0.000 1.349 105 G CA -0.521 44.657 45.100 0.131 0.000 1.038 105 G HN -0.086 nan 8.290 nan 0.000 0.518 106 K N 0.259 120.687 120.400 0.046 0.000 2.263 106 K HA 0.277 4.597 4.320 0.000 0.000 0.272 106 K C -0.239 176.393 176.600 0.053 0.000 1.033 106 K CA -0.365 55.965 56.287 0.071 0.000 0.884 106 K CB 1.042 33.601 32.500 0.098 0.000 1.107 106 K HN 0.452 nan 8.250 nan 0.000 0.460 107 E N 3.821 124.075 120.200 0.091 0.000 2.180 107 E HA 0.089 4.439 4.350 0.000 0.000 0.283 107 E C -0.159 176.506 176.600 0.109 0.000 1.061 107 E CA -0.271 56.198 56.400 0.115 0.000 0.861 107 E CB 0.685 30.507 29.700 0.203 0.000 1.056 107 E HN 0.513 nan 8.360 nan 0.000 0.407 108 V N 4.489 124.447 119.914 0.074 0.000 2.922 108 V HA 0.053 4.173 4.120 0.000 0.000 0.242 108 V C 0.088 176.224 176.094 0.069 0.000 1.094 108 V CA 0.305 62.648 62.300 0.071 0.000 1.106 108 V CB 1.143 32.984 31.823 0.031 0.000 0.799 108 V HN 0.442 nan 8.190 nan 0.000 0.474 109 V N 1.457 121.416 119.914 0.074 0.000 2.443 109 V HA 0.411 4.531 4.120 0.000 0.000 0.293 109 V C 0.100 176.331 176.094 0.229 0.000 1.021 109 V CA -0.685 61.664 62.300 0.081 0.000 0.848 109 V CB 1.804 33.614 31.823 -0.023 0.000 0.998 109 V HN 0.466 nan 8.190 nan 0.000 0.424 110 S N 4.534 120.347 115.700 0.188 0.000 2.579 110 S HA 0.276 4.746 4.470 0.000 0.000 0.275 110 S C -0.342 174.389 174.600 0.217 0.000 1.345 110 S CA -0.215 58.125 58.200 0.234 0.000 1.031 110 S CB 0.247 63.525 63.200 0.129 0.000 0.892 110 S HN 0.680 nan 8.310 nan 0.000 0.529 111 Y N 1.726 121.986 120.300 -0.067 0.000 2.650 111 Y HA 0.133 4.683 4.550 0.000 0.000 0.331 111 Y C 0.617 176.464 175.900 -0.088 0.000 1.165 111 Y CA 0.358 58.270 58.100 -0.314 0.000 1.473 111 Y CB 0.207 38.183 38.460 -0.807 0.000 1.224 111 Y HN 0.851 nan 8.280 nan 0.000 0.533 112 E N 7.739 127.697 120.200 -0.403 0.000 2.156 112 E HA 0.279 4.629 4.350 0.000 0.000 0.279 112 E C -0.829 175.541 176.600 -0.384 0.000 0.965 112 E CA -0.977 55.274 56.400 -0.248 0.000 0.789 112 E CB 0.615 30.227 29.700 -0.147 0.000 1.098 112 E HN 0.814 nan 8.360 nan 0.000 0.397 113 L N 2.534 123.631 121.223 -0.209 0.000 2.490 113 L HA 0.371 4.711 4.340 0.000 0.000 0.274 113 L C -2.285 174.536 176.870 -0.082 0.000 1.201 113 L CA -1.721 53.039 54.840 -0.132 0.000 0.869 113 L CB -0.310 41.756 42.059 0.013 0.000 1.123 113 L HN 0.339 nan 8.230 nan 0.000 0.484 114 P HA 0.123 nan 4.420 nan 0.000 0.263 114 P C -0.709 176.506 177.300 -0.141 0.000 1.195 114 P CA 0.276 63.160 63.100 -0.360 0.000 0.762 114 P CB 0.394 31.535 31.700 -0.933 0.000 0.799 115 R N 3.781 124.278 120.500 -0.005 0.000 2.655 115 R HA 0.217 4.557 4.340 0.000 0.000 0.261 115 R C -2.434 173.843 176.300 -0.038 0.000 1.624 115 R CA -1.357 54.729 56.100 -0.025 0.000 1.655 115 R CB 1.081 31.368 30.300 -0.022 0.000 1.356 115 R HN 0.428 nan 8.270 nan 0.000 0.684 116 P HA 0.042 nan 4.420 nan 0.000 0.267 116 P C 0.355 177.492 177.300 -0.272 0.000 1.205 116 P CA 0.239 63.087 63.100 -0.420 0.000 0.765 116 P CB 1.873 33.201 31.700 -0.621 0.000 0.828 117 S N 2.508 118.104 115.700 -0.174 0.000 2.387 117 S HA 0.153 4.623 4.470 0.000 0.000 0.221 117 S C 0.825 175.432 174.600 0.011 0.000 1.041 117 S CA 0.305 58.482 58.200 -0.039 0.000 0.959 117 S CB -0.087 63.113 63.200 0.001 0.000 0.843 117 S HN 0.435 nan 8.310 nan 0.000 0.488 118 I N 0.711 121.341 120.570 0.099 0.000 2.533 118 I HA 0.530 4.701 4.170 0.000 0.000 0.290 118 I C 0.463 176.702 176.117 0.204 0.000 1.056 118 I CA -0.299 61.076 61.300 0.124 0.000 1.057 118 I CB 1.824 39.889 38.000 0.107 0.000 1.240 118 I HN 0.446 nan 8.210 nan 0.000 0.423 119 G N 5.941 114.819 108.800 0.130 0.000 2.697 119 G HA2 -0.232 3.729 3.960 0.000 0.000 0.240 119 G HA3 -0.232 3.729 3.960 0.000 0.000 0.240 119 G C -0.537 174.491 174.900 0.213 0.000 1.346 119 G CA -0.674 44.514 45.100 0.146 0.000 0.887 119 G HN 0.589 nan 8.290 nan 0.000 0.569 120 I N 1.576 122.267 120.570 0.203 0.000 2.331 120 I HA 0.371 4.541 4.170 0.000 0.000 0.292 120 I C 0.609 176.900 176.117 0.289 0.000 0.998 120 I CA -0.409 61.020 61.300 0.214 0.000 1.267 120 I CB 0.989 39.069 38.000 0.134 0.000 1.386 120 I HN 0.439 nan 8.210 nan 0.000 0.476 121 H N 5.786 124.862 119.070 0.010 0.000 2.529 121 H HA 0.496 5.052 4.556 0.000 0.000 0.348 121 H C -0.574 174.616 175.328 -0.231 0.000 1.152 121 H CA -1.155 54.789 56.048 -0.174 0.000 1.202 121 H CB 1.671 31.213 29.762 -0.366 0.000 1.562 121 H HN 0.411 nan 8.280 nan 0.000 0.515 122 R N 2.034 122.400 120.500 -0.222 0.000 2.254 122 R HA 0.194 4.534 4.340 0.000 0.000 0.318 122 R C -1.096 174.863 176.300 -0.568 0.000 1.031 122 R CA -0.355 55.635 56.100 -0.183 0.000 0.905 122 R CB 0.573 30.756 30.300 -0.195 0.000 1.050 122 R HN 0.346 nan 8.270 nan 0.000 0.456 123 F N 2.652 122.388 119.950 -0.357 0.000 2.332 123 F HA 0.274 4.801 4.527 0.000 0.000 0.368 123 F C -0.054 175.472 175.800 -0.458 0.000 1.110 123 F CA -0.798 56.821 58.000 -0.635 0.000 1.087 123 F CB 1.352 39.571 39.000 -1.303 0.000 1.235 123 F HN 0.102 nan 8.300 nan 0.000 0.470 124 V N 4.602 124.376 119.914 -0.234 0.000 2.398 124 V HA 0.382 4.502 4.120 0.000 0.000 0.286 124 V C -0.412 175.579 176.094 -0.171 0.000 1.026 124 V CA -0.944 61.323 62.300 -0.055 0.000 0.868 124 V CB 1.179 32.975 31.823 -0.046 0.000 0.982 124 V HN 0.380 nan 8.190 nan 0.000 0.443 125 F N 3.532 123.601 119.950 0.199 0.000 2.420 125 F HA 0.703 5.230 4.527 0.000 0.000 0.342 125 F C 0.078 175.923 175.800 0.076 0.000 1.113 125 F CA -0.737 57.364 58.000 0.168 0.000 1.059 125 F CB 1.855 40.979 39.000 0.207 0.000 1.128 125 F HN 0.178 nan 8.300 nan 0.000 0.475 126 V N 4.672 124.682 119.914 0.160 0.000 2.638 126 V HA 0.466 4.586 4.120 0.000 0.000 0.306 126 V C -0.941 175.074 176.094 -0.132 0.000 1.052 126 V CA -0.773 61.485 62.300 -0.070 0.000 0.885 126 V CB 2.015 33.750 31.823 -0.146 0.000 0.999 126 V HN 0.554 nan 8.190 nan 0.000 0.424 127 L N 4.670 125.730 121.223 -0.270 0.000 2.329 127 L HA 0.784 5.124 4.340 0.000 0.000 0.279 127 L C -1.195 175.472 176.870 -0.337 0.000 1.014 127 L CA 0.111 54.864 54.840 -0.146 0.000 0.814 127 L CB 1.416 43.438 42.059 -0.061 0.000 1.257 127 L HN 0.501 nan 8.230 nan 0.000 0.424 128 F N 2.936 122.974 119.950 0.147 0.000 2.546 128 F HA 0.585 5.113 4.527 0.000 0.000 0.320 128 F C 0.074 175.970 175.800 0.160 0.000 1.076 128 F CA -0.735 57.334 58.000 0.115 0.000 0.928 128 F CB 1.585 40.627 39.000 0.071 0.000 1.189 128 F HN 0.329 nan 8.300 nan 0.000 0.465 129 R N 2.056 122.675 120.500 0.199 0.000 2.254 129 R HA 0.304 4.644 4.340 0.000 0.000 0.318 129 R C -0.584 175.645 176.300 -0.118 0.000 1.031 129 R CA -0.438 55.537 56.100 -0.208 0.000 0.905 129 R CB 0.719 30.867 30.300 -0.253 0.000 1.050 129 R HN 0.738 nan 8.270 nan 0.000 0.456 130 Q N 2.582 122.273 119.800 -0.182 0.000 2.454 130 Q HA 0.093 4.433 4.340 0.000 0.000 0.247 130 Q C -0.221 175.724 176.000 -0.090 0.000 1.028 130 Q CA -0.176 55.568 55.803 -0.098 0.000 0.910 130 Q CB 0.745 29.441 28.738 -0.070 0.000 1.276 130 Q HN 0.267 nan 8.270 nan 0.000 0.489 131 K N 2.011 122.374 120.400 -0.060 0.000 2.414 131 K HA -0.010 4.310 4.320 0.000 0.000 0.272 131 K C -0.073 176.511 176.600 -0.026 0.000 0.993 131 K CA 0.299 56.560 56.287 -0.043 0.000 0.964 131 K CB 0.356 32.833 32.500 -0.038 0.000 0.925 131 K HN 0.563 nan 8.250 nan 0.000 0.487 132 Q N 1.642 121.429 119.800 -0.021 0.000 2.304 132 Q HA -0.062 4.278 4.340 0.000 0.000 0.301 132 Q C -0.106 175.906 176.000 0.020 0.000 1.063 132 Q CA 0.706 56.508 55.803 -0.001 0.000 0.947 132 Q CB 0.246 28.980 28.738 -0.007 0.000 1.201 132 Q HN 0.409 nan 8.270 nan 0.000 0.389 133 R N 0.944 121.478 120.500 0.056 0.000 3.525 133 R HA -0.175 4.165 4.340 0.000 0.000 0.276 133 R C -0.790 175.530 176.300 0.034 0.000 1.116 133 R CA 0.566 56.702 56.100 0.060 0.000 0.745 133 R CB -0.945 29.377 30.300 0.037 0.000 1.185 133 R HN 0.468 nan 8.270 nan 0.000 0.454 134 R N 0.293 120.807 120.500 0.023 0.000 2.538 134 R HA 0.392 4.732 4.340 0.000 0.000 0.292 134 R C -0.233 175.988 176.300 -0.131 0.000 1.008 134 R CA -0.702 55.377 56.100 -0.035 0.000 0.896 134 R CB 1.982 32.258 30.300 -0.040 0.000 1.187 134 R HN 0.077 nan 8.270 nan 0.000 0.440 135 V N 0.977 120.774 119.914 -0.195 0.000 2.581 135 V HA 0.767 4.887 4.120 0.000 0.000 0.303 135 V C 0.427 176.291 176.094 -0.383 0.000 1.041 135 V CA -1.014 61.040 62.300 -0.410 0.000 0.907 135 V CB 1.900 33.451 31.823 -0.454 0.000 0.994 135 V HN 0.733 nan 8.190 nan 0.000 0.442 136 I N 0.020 120.206 120.570 -0.639 0.000 2.785 136 I HA 0.776 4.946 4.170 0.000 0.000 0.302 136 I C -1.474 174.069 176.117 -0.956 0.000 1.069 136 I CA -0.809 60.179 61.300 -0.521 0.000 1.045 136 I CB 2.519 40.346 38.000 -0.290 0.000 1.236 136 I HN 0.524 nan 8.210 nan 0.000 0.429 137 F N 3.021 122.925 119.950 -0.077 0.000 2.710 137 F HA 0.469 4.996 4.527 0.000 0.000 0.345 137 F C -2.397 173.371 175.800 -0.052 0.000 1.362 137 F CA -1.534 56.429 58.000 -0.063 0.000 1.175 137 F CB 0.593 39.576 39.000 -0.028 0.000 1.561 137 F HN 0.264 nan 8.300 nan 0.000 0.593 138 P HA -0.008 nan 4.420 nan 0.000 0.265 138 P C -0.375 176.993 177.300 0.112 0.000 1.193 138 P CA 0.075 63.118 63.100 -0.094 0.000 0.765 138 P CB 0.580 32.097 31.700 -0.306 0.000 0.823 139 N N 3.456 122.272 118.700 0.194 0.000 2.500 139 N HA 0.198 4.938 4.740 0.000 0.000 0.236 139 N C -0.879 174.738 175.510 0.178 0.000 1.022 139 N CA -0.331 52.815 53.050 0.159 0.000 0.935 139 N CB -0.041 38.532 38.487 0.143 0.000 1.147 139 N HN 0.119 nan 8.380 nan 0.000 0.512 140 I N 5.538 126.193 120.570 0.143 0.000 2.330 140 I HA 0.267 4.437 4.170 0.000 0.000 0.286 140 I C -1.236 174.939 176.117 0.098 0.000 1.025 140 I CA -1.961 59.429 61.300 0.151 0.000 1.197 140 I CB 0.877 38.956 38.000 0.131 0.000 1.358 140 I HN 0.589 nan 8.210 nan 0.000 0.467 141 P HA -0.003 nan 4.420 nan 0.000 0.225 141 P C 0.470 177.806 177.300 0.059 0.000 1.156 141 P CA 0.677 63.821 63.100 0.074 0.000 0.787 141 P CB 0.913 32.659 31.700 0.076 0.000 0.802 142 S N -1.024 114.716 115.700 0.067 0.000 2.541 142 S HA 0.402 4.872 4.470 0.000 0.000 0.271 142 S C 0.492 175.092 174.600 -0.000 0.000 1.133 142 S CA -0.798 57.429 58.200 0.044 0.000 0.876 142 S CB 1.612 64.862 63.200 0.082 0.000 1.105 142 S HN -0.166 nan 8.310 nan 0.000 0.470 143 R N 1.176 121.614 120.500 -0.102 0.000 2.276 143 R HA 0.180 4.520 4.340 0.000 0.000 0.196 143 R C -0.300 175.819 176.300 -0.302 0.000 0.961 143 R CA 0.381 56.288 56.100 -0.321 0.000 1.024 143 R CB 0.014 29.956 30.300 -0.596 0.000 0.940 143 R HN 0.616 nan 8.270 nan 0.000 0.480 144 D N 0.278 120.632 120.400 -0.077 0.000 2.294 144 D HA 0.121 4.761 4.640 0.000 0.000 0.250 144 D C 0.153 176.482 176.300 0.048 0.000 1.058 144 D CA -0.258 53.710 54.000 -0.053 0.000 0.950 144 D CB 0.744 41.493 40.800 -0.086 0.000 1.158 144 D HN 0.171 nan 8.370 nan 0.000 0.453 145 H N -0.399 118.728 119.070 0.096 0.000 2.820 145 H HA -0.222 4.334 4.556 0.000 0.000 0.295 145 H C -0.032 175.354 175.328 0.095 0.000 1.187 145 H CA 0.275 56.373 56.048 0.083 0.000 1.144 145 H CB -2.048 27.755 29.762 0.068 0.000 1.354 145 H HN 0.361 nan 8.280 nan 0.000 0.395 146 F N 1.920 121.888 119.950 0.030 0.000 2.459 146 F HA 0.313 4.841 4.527 0.000 0.000 0.346 146 F C 0.660 176.475 175.800 0.025 0.000 1.128 146 F CA -0.307 57.695 58.000 0.003 0.000 1.268 146 F CB 0.724 39.673 39.000 -0.084 0.000 1.161 146 F HN 0.108 nan 8.300 nan 0.000 0.583 147 N N 3.544 121.810 118.700 -0.723 0.000 2.540 147 N HA 0.138 4.878 4.740 0.000 0.000 0.275 147 N C 0.138 175.343 175.510 -0.509 0.000 1.053 147 N CA -0.156 52.666 53.050 -0.379 0.000 0.876 147 N CB 1.596 39.960 38.487 -0.205 0.000 1.284 147 N HN 0.734 nan 8.380 nan 0.000 0.518 148 T N 2.590 117.050 114.554 -0.156 0.000 2.746 148 T HA -0.062 4.288 4.350 0.000 0.000 0.267 148 T C 1.776 176.547 174.700 0.118 0.000 1.039 148 T CA 1.213 63.374 62.100 0.103 0.000 1.142 148 T CB 0.175 69.219 68.868 0.292 0.000 0.866 148 T HN 0.475 nan 8.240 nan 0.000 0.444 149 R N 0.848 121.386 120.500 0.064 0.000 2.081 149 R HA -0.017 4.323 4.340 0.000 0.000 0.235 149 R C 2.542 178.839 176.300 -0.004 0.000 1.131 149 R CA 1.249 57.385 56.100 0.059 0.000 0.960 149 R CB -0.106 30.220 30.300 0.043 0.000 0.856 149 R HN 0.354 nan 8.270 nan 0.000 0.436 150 K N -0.406 119.963 120.400 -0.053 0.000 2.155 150 K HA -0.115 4.205 4.320 0.000 0.000 0.203 150 K C 1.828 178.384 176.600 -0.073 0.000 1.052 150 K CA 0.984 57.224 56.287 -0.079 0.000 0.948 150 K CB -0.146 32.293 32.500 -0.101 0.000 0.728 150 K HN 0.085 nan 8.250 nan 0.000 0.448 151 F N 1.851 121.663 119.950 -0.230 0.000 2.102 151 F HA -0.181 4.346 4.527 0.000 0.000 0.298 151 F C 2.130 177.891 175.800 -0.066 0.000 1.105 151 F CA 1.419 59.353 58.000 -0.110 0.000 1.239 151 F CB -0.321 38.596 39.000 -0.138 0.000 0.991 151 F HN -0.052 nan 8.300 nan 0.000 0.474 152 A N -0.193 122.517 122.820 -0.184 0.000 1.933 152 A HA -0.104 4.216 4.320 0.000 0.000 0.218 152 A C 2.288 179.691 177.584 -0.303 0.000 1.175 152 A CA 1.828 53.602 52.037 -0.438 0.000 0.628 152 A CB -1.352 17.394 19.000 -0.423 0.000 0.814 152 A HN 0.299 nan 8.150 nan 0.000 0.444 153 V N -0.063 119.732 119.914 -0.199 0.000 2.358 153 V HA -0.248 3.872 4.120 0.000 0.000 0.246 153 V C 2.504 178.446 176.094 -0.252 0.000 1.047 153 V CA 2.232 64.428 62.300 -0.174 0.000 1.035 153 V CB -0.620 31.132 31.823 -0.119 0.000 0.658 153 V HN 0.803 nan 8.190 nan 0.000 0.452 154 E N -0.428 119.571 120.200 -0.336 0.000 2.077 154 E HA -0.224 4.126 4.350 0.000 0.000 0.193 154 E C 1.496 177.659 176.600 -0.729 0.000 0.989 154 E CA 1.572 57.648 56.400 -0.540 0.000 0.800 154 E CB -0.080 29.223 29.700 -0.661 0.000 0.746 154 E HN 0.754 nan 8.360 nan 0.000 0.452 155 Y N 0.285 120.328 120.300 -0.429 0.000 2.571 155 Y HA 0.173 4.723 4.550 0.000 0.000 0.275 155 Y C -0.085 175.625 175.900 -0.317 0.000 1.179 155 Y CA 0.055 57.908 58.100 -0.412 0.000 1.242 155 Y CB 0.560 38.649 38.460 -0.618 0.000 1.126 155 Y HN -0.039 nan 8.280 nan 0.000 0.524 156 D N 0.525 120.809 120.400 -0.194 0.000 2.699 156 D HA -0.204 4.437 4.640 0.000 0.000 0.239 156 D C 0.315 176.540 176.300 -0.126 0.000 1.136 156 D CA 0.592 54.510 54.000 -0.137 0.000 0.668 156 D CB -0.990 39.750 40.800 -0.100 0.000 1.060 156 D HN 0.435 nan 8.370 nan 0.000 0.429 157 L N -0.849 120.263 121.223 -0.185 0.000 2.640 157 L HA 0.323 4.663 4.340 0.000 0.000 0.230 157 L C 1.977 178.844 176.870 -0.005 0.000 1.123 157 L CA 0.296 55.036 54.840 -0.166 0.000 0.900 157 L CB -0.095 41.682 42.059 -0.470 0.000 1.146 157 L HN 0.448 nan 8.230 nan 0.000 0.484 158 G N 0.968 109.762 108.800 -0.011 0.000 2.552 158 G HA2 -0.305 3.655 3.960 0.000 0.000 0.265 158 G HA3 -0.305 3.655 3.960 0.000 0.000 0.265 158 G C -0.279 174.721 174.900 0.166 0.000 1.234 158 G CA -0.283 44.858 45.100 0.068 0.000 0.944 158 G HN 0.068 nan 8.290 nan 0.000 0.568 159 L N 2.040 123.367 121.223 0.174 0.000 2.399 159 L HA 0.467 4.807 4.340 0.000 0.000 0.265 159 L C -1.736 175.175 176.870 0.068 0.000 1.089 159 L CA -1.883 53.055 54.840 0.163 0.000 0.802 159 L CB 1.551 43.692 42.059 0.137 0.000 1.180 159 L HN 0.349 nan 8.230 nan 0.000 0.454 160 P HA -0.072 nan 4.420 nan 0.000 0.267 160 P C 0.394 177.308 177.300 -0.643 0.000 1.200 160 P CA -0.059 62.495 63.100 -0.909 0.000 0.772 160 P CB 0.573 31.341 31.700 -1.553 0.000 0.855 161 V N -0.248 119.446 119.914 -0.366 0.000 3.644 161 V HA 0.626 4.746 4.120 0.000 0.000 0.267 161 V C 0.436 176.546 176.094 0.027 0.000 1.277 161 V CA 0.781 63.053 62.300 -0.046 0.000 1.096 161 V CB -0.646 31.253 31.823 0.126 0.000 0.828 161 V HN 0.582 nan 8.190 nan 0.000 0.446 162 A N -0.537 122.204 122.820 -0.132 0.000 2.605 162 A HA 0.959 5.279 4.320 0.000 0.000 0.294 162 A C -0.801 176.765 177.584 -0.029 0.000 1.062 162 A CA -0.027 52.047 52.037 0.062 0.000 0.682 162 A CB 1.291 20.307 19.000 0.026 0.000 1.278 162 A HN 1.757 nan 8.150 nan 0.000 0.410 163 A N -0.104 122.826 122.820 0.183 0.000 2.589 163 A HA 0.877 5.197 4.320 0.000 0.000 0.296 163 A C -1.466 176.285 177.584 0.279 0.000 1.062 163 A CA -0.106 52.044 52.037 0.188 0.000 0.686 163 A CB 1.282 20.394 19.000 0.186 0.000 1.282 163 A HN 2.332 nan 8.150 nan 0.000 0.404 164 V N 1.770 121.893 119.914 0.349 0.000 3.147 164 V HA 0.932 5.052 4.120 0.000 0.000 0.306 164 V C -1.909 174.543 176.094 0.597 0.000 1.209 164 V CA -0.616 61.924 62.300 0.399 0.000 1.023 164 V CB 2.201 34.185 31.823 0.268 0.000 1.059 164 V HN 1.802 nan 8.190 nan 0.000 0.435 165 F N 3.891 124.036 119.950 0.326 0.000 2.668 165 F HA 0.910 5.437 4.527 0.000 0.000 0.309 165 F C -1.519 174.506 175.800 0.375 0.000 1.117 165 F CA -1.502 56.682 58.000 0.308 0.000 0.951 165 F CB 1.428 40.500 39.000 0.121 0.000 1.323 165 F HN 0.583 nan 8.300 nan 0.000 0.451 166 F N 0.287 120.407 119.950 0.284 0.000 2.593 166 F HA 0.700 5.227 4.527 0.000 0.000 0.320 166 F C -1.171 174.803 175.800 0.291 0.000 1.060 166 F CA -1.181 56.884 58.000 0.109 0.000 0.940 166 F CB 1.328 40.428 39.000 0.168 0.000 1.268 166 F HN 0.466 nan 8.300 nan 0.000 0.475 167 N N 1.149 120.095 118.700 0.411 0.000 2.443 167 N HA 0.719 5.459 4.740 0.000 0.000 0.295 167 N C -1.262 174.519 175.510 0.452 0.000 1.076 167 N CA -0.411 52.856 53.050 0.362 0.000 0.919 167 N CB 1.915 40.541 38.487 0.232 0.000 1.176 167 N HN 0.999 nan 8.380 nan 0.000 0.487 168 A N 1.268 124.356 122.820 0.447 0.000 2.549 168 A HA 0.564 4.884 4.320 0.000 0.000 0.297 168 A C -1.096 176.638 177.584 0.251 0.000 1.061 168 A CA -0.715 51.537 52.037 0.358 0.000 0.690 168 A CB 1.679 20.926 19.000 0.412 0.000 1.287 168 A HN 0.670 nan 8.150 nan 0.000 0.402 169 Q N 1.135 121.027 119.800 0.153 0.000 2.495 169 Q HA 0.663 5.003 4.340 0.000 0.000 0.287 169 Q C -0.466 175.577 176.000 0.072 0.000 1.078 169 Q CA -1.028 54.827 55.803 0.087 0.000 0.793 169 Q CB 1.597 30.393 28.738 0.097 0.000 1.459 169 Q HN 0.719 nan 8.270 nan 0.000 0.422 170 R N 1.007 121.523 120.500 0.026 0.000 2.537 170 R HA 0.003 4.343 4.340 0.000 0.000 0.281 170 R C -0.401 175.932 176.300 0.054 0.000 0.988 170 R CA 0.511 56.623 56.100 0.022 0.000 1.077 170 R CB 0.492 30.793 30.300 0.002 0.000 0.932 170 R HN 0.631 nan 8.270 nan 0.000 0.409 171 E N 0.000 120.225 120.200 0.041 0.000 2.725 171 E HA 0.000 4.350 4.350 0.000 0.000 0.291 171 E CA 0.000 56.417 56.400 0.028 0.000 0.976 171 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440