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 3p4r_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 T N 0.412 114.969 114.554 0.005 0.000 2.918 2 T HA 0.390 4.739 4.350 -0.000 0.000 0.302 2 T C 0.847 175.551 174.700 0.006 0.000 1.045 2 T CA -0.051 62.053 62.100 0.006 0.000 1.114 2 T CB 0.462 69.334 68.868 0.007 0.000 0.965 2 T HN 0.711 nan 8.240 nan 0.000 0.540 3 K N 1.619 122.023 120.400 0.006 0.000 2.367 3 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 3 K C 0.791 177.396 176.600 0.009 0.000 1.027 3 K CA -0.105 56.186 56.287 0.006 0.000 1.075 3 K CB 0.313 32.815 32.500 0.004 0.000 0.845 3 K HN 0.589 nan 8.250 nan 0.000 0.529 4 R N 0.864 121.371 120.500 0.011 0.000 2.349 4 R HA 0.274 4.614 4.340 -0.000 0.000 0.299 4 R C -0.654 175.659 176.300 0.021 0.000 1.027 4 R CA -0.489 55.620 56.100 0.015 0.000 0.958 4 R CB 0.869 31.177 30.300 0.015 0.000 1.047 4 R HN -0.228 nan 8.270 nan 0.000 0.468 5 K N 3.507 123.925 120.400 0.030 0.000 2.687 5 K HA 0.283 4.603 4.320 -0.000 0.000 0.197 5 K C -2.320 174.321 176.600 0.068 0.000 1.049 5 K CA -1.799 54.514 56.287 0.043 0.000 1.030 5 K CB 1.095 33.620 32.500 0.041 0.000 1.261 5 K HN 0.507 nan 8.250 nan 0.000 0.565 6 P HA -0.070 nan 4.420 nan 0.000 0.265 6 P C -1.342 176.022 177.300 0.106 0.000 1.222 6 P CA -0.064 63.077 63.100 0.069 0.000 0.767 6 P CB 0.060 31.780 31.700 0.033 0.000 0.801 7 Y N 4.234 124.533 120.300 -0.002 0.000 2.327 7 Y HA 0.345 4.895 4.550 -0.001 0.000 0.336 7 Y C -0.478 175.421 175.900 -0.002 0.000 1.035 7 Y CA -0.699 57.401 58.100 -0.001 0.000 1.165 7 Y CB 0.877 39.337 38.460 0.000 0.000 1.181 7 Y HN 0.114 nan 8.280 nan 0.000 0.494 8 V N 7.923 127.530 119.914 -0.512 0.000 2.311 8 V HA 0.415 4.535 4.120 -0.000 0.000 0.275 8 V C -0.073 175.634 176.094 -0.646 0.000 1.022 8 V CA -0.954 61.089 62.300 -0.429 0.000 0.830 8 V CB 0.534 32.221 31.823 -0.226 0.000 1.012 8 V HN 0.719 nan 8.190 nan 0.000 0.452 9 R N 5.145 125.347 120.500 -0.496 0.000 2.570 9 R HA 0.316 4.656 4.340 -0.000 0.000 0.277 9 R C -2.169 174.021 176.300 -0.184 0.000 1.039 9 R CA -0.906 55.008 56.100 -0.310 0.000 1.065 9 R CB 0.232 30.473 30.300 -0.099 0.000 0.964 9 R HN 0.531 nan 8.270 nan 0.000 0.428 10 P HA 0.146 nan 4.420 nan 0.000 0.290 10 P C -0.997 176.286 177.300 -0.029 0.000 1.276 10 P CA -0.538 62.520 63.100 -0.069 0.000 0.808 10 P CB 1.097 32.773 31.700 -0.042 0.000 0.966 11 M N 1.906 121.488 119.600 -0.030 0.000 2.120 11 M HA 0.220 4.700 4.480 -0.000 0.000 0.354 11 M C -0.266 176.069 176.300 0.057 0.000 1.287 11 M CA 0.196 55.493 55.300 -0.005 0.000 1.103 11 M CB 0.629 33.180 32.600 -0.081 0.000 1.623 11 M HN 0.317 nan 8.290 nan 0.000 0.471 12 T N 1.943 116.567 114.554 0.117 0.000 2.928 12 T HA 0.193 4.543 4.350 -0.000 0.000 0.284 12 T C 1.255 176.097 174.700 0.237 0.000 1.008 12 T CA -0.248 61.929 62.100 0.129 0.000 1.057 12 T CB 1.442 70.354 68.868 0.074 0.000 1.018 12 T HN 0.874 nan 8.240 nan 0.000 0.493 13 S N 1.025 116.830 115.700 0.175 0.000 2.420 13 S HA -0.168 4.302 4.470 -0.000 0.000 0.237 13 S C 1.835 176.490 174.600 0.091 0.000 1.023 13 S CA 1.806 60.130 58.200 0.207 0.000 0.991 13 S CB -0.864 62.417 63.200 0.135 0.000 0.792 13 S HN 0.882 nan 8.310 nan 0.000 0.488 14 T N -1.276 113.220 114.554 -0.096 0.000 3.144 14 T HA 0.112 4.461 4.350 -0.000 0.000 0.249 14 T C 1.604 175.890 174.700 -0.690 0.000 1.089 14 T CA 0.020 61.813 62.100 -0.512 0.000 0.989 14 T CB -0.822 67.826 68.868 -0.367 0.000 0.992 14 T HN 0.750 nan 8.240 nan 0.000 0.540 15 W N 2.064 123.223 121.300 -0.236 0.000 2.292 15 W HA -0.204 4.457 4.660 0.000 0.000 0.304 15 W C 1.829 178.297 176.519 -0.084 0.000 1.228 15 W CA 1.100 58.371 57.345 -0.124 0.000 1.241 15 W CB -1.490 27.939 29.460 -0.053 0.000 1.142 15 W HN 0.576 nan 8.180 nan 0.000 0.520 16 W N 1.582 122.340 121.300 -0.905 0.000 2.519 16 W HA 0.068 4.727 4.660 -0.000 0.000 0.266 16 W C 1.657 178.111 176.519 -0.110 0.000 1.253 16 W CA 0.789 57.723 57.345 -0.686 0.000 1.274 16 W CB -1.319 27.395 29.460 -1.243 0.000 1.114 16 W HN -0.031 nan 8.180 nan 0.000 0.596 17 K N 1.040 120.901 120.400 -0.899 0.000 2.209 17 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 17 K C 2.164 178.676 176.600 -0.147 0.000 1.048 17 K CA 1.296 57.208 56.287 -0.625 0.000 0.940 17 K CB 0.012 32.005 32.500 -0.845 0.000 0.729 17 K HN 0.011 nan 8.250 nan 0.000 0.451 18 K N 0.780 121.159 120.400 -0.035 0.000 1.963 18 K HA -0.127 4.193 4.320 -0.000 0.000 0.216 18 K C 1.150 177.829 176.600 0.132 0.000 1.045 18 K CA 0.753 57.087 56.287 0.079 0.000 0.954 18 K CB -0.741 31.858 32.500 0.165 0.000 0.732 18 K HN 0.065 nan 8.250 nan 0.000 0.442 19 L N 2.768 124.132 121.223 0.234 0.000 2.275 19 L HA 0.204 4.544 4.340 -0.000 0.000 0.288 19 L C -2.067 174.911 176.870 0.181 0.000 1.046 19 L CA -1.693 53.224 54.840 0.128 0.000 0.805 19 L CB 1.351 43.374 42.059 -0.060 0.000 1.193 19 L HN -0.072 nan 8.230 nan 0.000 0.426 20 P HA -0.244 nan 4.420 nan 0.000 0.216 20 P C 1.502 178.945 177.300 0.238 0.000 1.150 20 P CA 1.487 64.698 63.100 0.185 0.000 0.843 20 P CB -0.114 31.661 31.700 0.126 0.000 0.787 21 F N -0.245 119.726 119.950 0.034 0.000 2.154 21 F HA -0.247 4.280 4.527 0.000 0.000 0.301 21 F C 2.236 178.195 175.800 0.265 0.000 1.087 21 F CA 1.661 59.690 58.000 0.048 0.000 1.274 21 F CB -0.697 38.227 39.000 -0.127 0.000 1.009 21 F HN -0.194 nan 8.300 nan 0.000 0.485 22 Y N 0.305 120.921 120.300 0.526 0.000 2.184 22 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 22 Y C 2.531 178.678 175.900 0.412 0.000 1.129 22 Y CA 1.238 59.649 58.100 0.518 0.000 1.144 22 Y CB -1.258 37.521 38.460 0.530 0.000 0.995 22 Y HN -0.038 nan 8.280 nan 0.000 0.513 23 R N -0.788 120.023 120.500 0.518 0.000 2.096 23 R HA -0.247 4.093 4.340 -0.000 0.000 0.240 23 R C 2.225 178.658 176.300 0.223 0.000 1.139 23 R CA 2.090 58.419 56.100 0.381 0.000 0.952 23 R CB -1.127 29.376 30.300 0.338 0.000 0.854 23 R HN 0.308 nan 8.270 nan 0.000 0.436 24 F N 0.708 120.717 119.950 0.098 0.000 2.161 24 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 24 F C 2.292 178.095 175.800 0.004 0.000 1.089 24 F CA 1.446 59.447 58.000 0.002 0.000 1.282 24 F CB -0.289 38.662 39.000 -0.083 0.000 1.010 24 F HN 0.041 nan 8.300 nan 0.000 0.485 25 Y N -0.055 120.328 120.300 0.139 0.000 2.163 25 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 25 Y C 2.217 178.079 175.900 -0.064 0.000 1.136 25 Y CA 1.759 59.907 58.100 0.080 0.000 1.147 25 Y CB -0.461 38.149 38.460 0.251 0.000 0.987 25 Y HN -0.007 nan 8.280 nan 0.000 0.509 26 M N -0.094 119.365 119.600 -0.235 0.000 2.108 26 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 26 M C 2.242 178.252 176.300 -0.483 0.000 1.066 26 M CA 1.377 56.363 55.300 -0.522 0.000 1.107 26 M CB -1.489 30.697 32.600 -0.691 0.000 1.356 26 M HN 0.516 nan 8.290 nan 0.000 0.406 27 L N 0.220 121.214 121.223 -0.381 0.000 2.017 27 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 27 L C 2.621 179.245 176.870 -0.411 0.000 1.073 27 L CA 1.896 56.512 54.840 -0.374 0.000 0.745 27 L CB -0.751 41.080 42.059 -0.379 0.000 0.894 27 L HN 0.261 nan 8.230 nan 0.000 0.432 28 R N -0.391 119.808 120.500 -0.501 0.000 2.096 28 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 28 R C 1.971 178.103 176.300 -0.280 0.000 1.139 28 R CA 1.913 57.788 56.100 -0.375 0.000 0.952 28 R CB -0.259 29.865 30.300 -0.292 0.000 0.854 28 R HN 0.475 nan 8.270 nan 0.000 0.436 29 E N -0.822 119.136 120.200 -0.403 0.000 2.208 29 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 29 E C 1.863 178.314 176.600 -0.249 0.000 0.988 29 E CA 0.956 57.160 56.400 -0.327 0.000 0.828 29 E CB -0.322 29.100 29.700 -0.463 0.000 0.763 29 E HN 0.570 nan 8.360 nan 0.000 0.478 30 G N 1.737 110.371 108.800 -0.276 0.000 2.462 30 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 30 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 30 G C 1.743 176.548 174.900 -0.159 0.000 1.121 30 G CA 1.680 46.650 45.100 -0.216 0.000 0.758 30 G HN 0.421 nan 8.290 nan 0.000 0.559 31 T N -1.058 113.405 114.554 -0.151 0.000 2.929 31 T HA 0.207 4.557 4.350 -0.000 0.000 0.271 31 T C 2.489 177.111 174.700 -0.131 0.000 1.085 31 T CA 1.428 63.456 62.100 -0.120 0.000 1.125 31 T CB -0.218 68.599 68.868 -0.085 0.000 0.874 31 T HN 0.341 nan 8.240 nan 0.000 0.494 32 A N 1.464 124.207 122.820 -0.128 0.000 1.908 32 A HA 0.002 4.321 4.320 -0.000 0.000 0.218 32 A C 2.594 180.135 177.584 -0.071 0.000 1.181 32 A CA 1.775 53.743 52.037 -0.116 0.000 0.627 32 A CB -1.246 17.698 19.000 -0.093 0.000 0.818 32 A HN 0.424 nan 8.150 nan 0.000 0.445 33 V N 0.578 120.457 119.914 -0.059 0.000 2.219 33 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 33 V C 0.039 176.165 176.094 0.054 0.000 1.053 33 V CA 2.741 65.031 62.300 -0.016 0.000 1.009 33 V CB -1.716 30.079 31.823 -0.046 0.000 0.636 33 V HN 0.406 nan 8.190 nan 0.000 0.445 34 P HA -0.117 nan 4.420 nan 0.000 0.217 34 P C 1.672 179.071 177.300 0.165 0.000 1.150 34 P CA 1.844 65.039 63.100 0.159 0.000 0.832 34 P CB -0.211 31.528 31.700 0.065 0.000 0.787 35 A N 0.094 122.925 122.820 0.018 0.000 1.881 35 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 35 A C 2.375 179.987 177.584 0.048 0.000 1.215 35 A CA 3.131 55.151 52.037 -0.030 0.000 0.648 35 A CB -2.005 16.900 19.000 -0.159 0.000 0.832 35 A HN 0.209 nan 8.150 nan 0.000 0.455 36 V N -2.608 117.330 119.914 0.041 0.000 2.379 36 V HA -0.206 3.913 4.120 -0.000 0.000 0.245 36 V C 2.227 178.352 176.094 0.051 0.000 1.044 36 V CA 1.715 64.030 62.300 0.025 0.000 1.036 36 V CB -1.273 30.560 31.823 0.017 0.000 0.664 36 V HN 0.787 nan 8.190 nan 0.000 0.453 37 W N 0.545 121.830 121.300 -0.025 0.000 2.290 37 W HA -0.350 4.310 4.660 -0.000 0.000 0.323 37 W C 2.309 178.817 176.519 -0.018 0.000 1.260 37 W CA 2.519 59.848 57.345 -0.027 0.000 1.266 37 W CB -0.750 28.711 29.460 0.002 0.000 1.149 37 W HN 0.389 nan 8.180 nan 0.000 0.482 38 F N 2.038 121.747 119.950 -0.403 0.000 2.102 38 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 38 F C 2.809 178.375 175.800 -0.391 0.000 1.105 38 F CA 2.733 60.445 58.000 -0.480 0.000 1.239 38 F CB -0.996 37.887 39.000 -0.194 0.000 0.991 38 F HN -0.236 nan 8.300 nan 0.000 0.474 39 S N 0.726 116.292 115.700 -0.223 0.000 2.374 39 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 39 S C 2.074 176.431 174.600 -0.406 0.000 1.037 39 S CA 1.397 59.426 58.200 -0.285 0.000 1.024 39 S CB -0.460 62.663 63.200 -0.129 0.000 0.861 39 S HN 0.297 nan 8.310 nan 0.000 0.456 40 I N 1.726 122.040 120.570 -0.427 0.000 2.127 40 I HA -0.184 3.986 4.170 -0.000 0.000 0.241 40 I C 2.383 178.014 176.117 -0.809 0.000 1.075 40 I CA 1.507 62.494 61.300 -0.523 0.000 1.334 40 I CB -1.564 36.155 38.000 -0.468 0.000 1.040 40 I HN 0.408 nan 8.210 nan 0.000 0.405 41 E N 0.703 120.291 120.200 -1.021 0.000 2.086 41 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 41 E C 2.386 178.650 176.600 -0.560 0.000 1.012 41 E CA 1.248 57.114 56.400 -0.890 0.000 0.812 41 E CB -0.222 28.972 29.700 -0.844 0.000 0.743 41 E HN 0.449 nan 8.360 nan 0.000 0.453 42 L N 0.531 121.375 121.223 -0.631 0.000 2.079 42 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 42 L C 2.413 179.071 176.870 -0.353 0.000 1.081 42 L CA 0.919 55.484 54.840 -0.459 0.000 0.752 42 L CB -0.488 41.285 42.059 -0.477 0.000 0.896 42 L HN 0.211 nan 8.230 nan 0.000 0.433 43 I N -1.033 119.340 120.570 -0.329 0.000 2.113 43 I HA -0.308 3.862 4.170 -0.000 0.000 0.238 43 I C 2.459 178.546 176.117 -0.049 0.000 1.070 43 I CA 1.259 62.433 61.300 -0.209 0.000 1.332 43 I CB -0.500 37.448 38.000 -0.088 0.000 1.044 43 I HN 0.020 nan 8.210 nan 0.000 0.402 44 F N 1.573 121.373 119.950 -0.251 0.000 2.045 44 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 44 F C 2.627 178.092 175.800 -0.559 0.000 1.114 44 F CA 1.361 59.193 58.000 -0.281 0.000 1.207 44 F CB -1.967 36.860 39.000 -0.289 0.000 0.964 44 F HN 0.104 nan 8.300 nan 0.000 0.486 45 G N 0.253 108.582 108.800 -0.785 0.000 2.631 45 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 45 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 45 G C 1.754 176.425 174.900 -0.380 0.000 1.214 45 G CA 1.271 45.611 45.100 -1.267 0.000 0.785 45 G HN 0.380 nan 8.290 nan 0.000 0.596 46 L N -0.714 120.336 121.223 -0.288 0.000 2.043 46 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 46 L C 2.537 179.282 176.870 -0.209 0.000 1.075 46 L CA 1.846 56.526 54.840 -0.266 0.000 0.752 46 L CB -0.518 41.294 42.059 -0.412 0.000 0.891 46 L HN 0.177 nan 8.230 nan 0.000 0.432 47 F N -0.425 119.458 119.950 -0.110 0.000 2.187 47 F HA 0.097 4.624 4.527 -0.000 0.000 0.295 47 F C 2.509 178.264 175.800 -0.075 0.000 1.091 47 F CA 0.801 58.748 58.000 -0.089 0.000 1.308 47 F CB -1.314 37.631 39.000 -0.093 0.000 1.030 47 F HN 0.162 nan 8.300 nan 0.000 0.487 48 A N -0.180 122.695 122.820 0.092 0.000 1.972 48 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 48 A C 2.127 179.830 177.584 0.198 0.000 1.169 48 A CA 1.456 53.543 52.037 0.084 0.000 0.635 48 A CB -1.078 17.919 19.000 -0.006 0.000 0.810 48 A HN 0.349 nan 8.150 nan 0.000 0.446 49 L N -0.790 120.560 121.223 0.211 0.000 2.141 49 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 49 L C 2.017 178.885 176.870 -0.003 0.000 1.094 49 L CA 1.901 56.800 54.840 0.097 0.000 0.763 49 L CB -0.273 41.716 42.059 -0.116 0.000 0.908 49 L HN 0.159 nan 8.230 nan 0.000 0.437 50 K N -0.515 119.907 120.400 0.037 0.000 2.305 50 K HA 0.067 4.387 4.320 -0.000 0.000 0.199 50 K C 0.954 177.580 176.600 0.043 0.000 1.047 50 K CA 0.341 56.648 56.287 0.034 0.000 0.976 50 K CB -0.026 32.522 32.500 0.080 0.000 0.765 50 K HN 0.380 nan 8.250 nan 0.000 0.474 51 N N 0.799 119.537 118.700 0.063 0.000 2.362 51 N HA 0.036 4.776 4.740 -0.000 0.000 0.204 51 N C 0.481 176.021 175.510 0.050 0.000 1.166 51 N CA 0.598 53.673 53.050 0.043 0.000 0.831 51 N CB 0.560 39.064 38.487 0.028 0.000 1.008 51 N HN 0.276 nan 8.380 nan 0.000 0.472 52 G N 1.215 110.047 108.800 0.053 0.000 2.728 52 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.294 52 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.294 52 G C -1.848 173.117 174.900 0.108 0.000 1.342 52 G CA -0.342 44.788 45.100 0.050 0.000 0.866 52 G HN 0.068 nan 8.290 nan 0.000 0.534 53 P HA -0.062 nan 4.420 nan 0.000 0.217 53 P C 1.323 178.735 177.300 0.186 0.000 1.150 53 P CA 1.885 65.075 63.100 0.149 0.000 0.832 53 P CB 0.054 31.808 31.700 0.091 0.000 0.787 54 E N -0.045 120.230 120.200 0.126 0.000 2.072 54 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 54 E C 2.067 178.740 176.600 0.121 0.000 0.985 54 E CA 1.109 57.572 56.400 0.106 0.000 0.801 54 E CB -0.314 29.426 29.700 0.066 0.000 0.750 54 E HN 0.096 nan 8.360 nan 0.000 0.452 55 A N 1.756 124.655 122.820 0.131 0.000 1.898 55 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 55 A C 2.013 179.721 177.584 0.206 0.000 1.181 55 A CA 1.107 53.221 52.037 0.129 0.000 0.620 55 A CB -1.256 17.803 19.000 0.098 0.000 0.819 55 A HN 0.691 nan 8.150 nan 0.000 0.442 56 W N 0.948 122.301 121.300 0.088 0.000 2.338 56 W HA -0.245 4.415 4.660 -0.000 0.000 0.304 56 W C 2.202 178.841 176.519 0.201 0.000 1.212 56 W CA 2.143 59.581 57.345 0.156 0.000 1.264 56 W CB -0.257 29.267 29.460 0.107 0.000 1.142 56 W HN 0.431 nan 8.180 nan 0.000 0.512 57 A N 0.969 123.887 122.820 0.164 0.000 1.902 57 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 57 A C 2.248 179.824 177.584 -0.013 0.000 1.181 57 A CA 2.161 54.227 52.037 0.048 0.000 0.623 57 A CB -1.607 17.456 19.000 0.105 0.000 0.818 57 A HN 0.366 nan 8.150 nan 0.000 0.443 58 G N -2.011 106.814 108.800 0.041 0.000 2.534 58 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 58 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 58 G C 1.343 176.287 174.900 0.074 0.000 1.128 58 G CA 0.869 45.999 45.100 0.050 0.000 0.784 58 G HN 0.552 nan 8.290 nan 0.000 0.542 59 F N 0.854 120.719 119.950 -0.141 0.000 2.149 59 F HA 0.019 4.546 4.527 -0.000 0.000 0.294 59 F C 2.467 178.144 175.800 -0.204 0.000 1.095 59 F CA 0.837 58.722 58.000 -0.192 0.000 1.276 59 F CB 0.099 38.896 39.000 -0.338 0.000 1.023 59 F HN -0.026 nan 8.300 nan 0.000 0.480 60 V N 0.565 120.139 119.914 -0.567 0.000 2.594 60 V HA -0.289 3.831 4.120 -0.000 0.000 0.253 60 V C 1.812 177.738 176.094 -0.281 0.000 1.069 60 V CA 2.192 64.163 62.300 -0.548 0.000 1.082 60 V CB -0.766 30.808 31.823 -0.415 0.000 0.680 60 V HN 0.379 nan 8.190 nan 0.000 0.469 61 D N -0.504 119.807 120.400 -0.148 0.000 2.123 61 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 61 D C 1.899 178.180 176.300 -0.032 0.000 0.976 61 D CA 1.014 54.978 54.000 -0.060 0.000 0.831 61 D CB -0.159 40.639 40.800 -0.003 0.000 0.974 61 D HN 0.383 nan 8.370 nan 0.000 0.469 62 F N 0.908 120.765 119.950 -0.155 0.000 2.065 62 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 62 F C 1.877 177.594 175.800 -0.138 0.000 1.112 62 F CA 1.378 59.317 58.000 -0.102 0.000 1.212 62 F CB -0.157 38.814 39.000 -0.048 0.000 0.975 62 F HN -0.043 nan 8.300 nan 0.000 0.476 63 L N -0.215 120.910 121.223 -0.163 0.000 2.549 63 L HA -0.188 4.152 4.340 -0.000 0.000 0.230 63 L C 1.887 178.648 176.870 -0.182 0.000 1.162 63 L CA 0.897 55.606 54.840 -0.219 0.000 0.834 63 L CB -0.726 41.135 42.059 -0.330 0.000 0.947 63 L HN 0.358 nan 8.230 nan 0.000 0.452 64 Q N -0.886 118.813 119.800 -0.169 0.000 2.396 64 Q HA 0.083 4.423 4.340 -0.000 0.000 0.209 64 Q C 0.170 176.094 176.000 -0.126 0.000 0.906 64 Q CA -0.295 55.435 55.803 -0.122 0.000 0.927 64 Q CB 0.410 29.093 28.738 -0.092 0.000 1.069 64 Q HN 0.404 nan 8.270 nan 0.000 0.523 65 N N 2.942 121.534 118.700 -0.180 0.000 2.414 65 N HA -0.049 4.691 4.740 -0.000 0.000 0.268 65 N C -1.769 173.649 175.510 -0.154 0.000 1.286 65 N CA -0.439 52.505 53.050 -0.177 0.000 0.896 65 N CB 0.675 39.006 38.487 -0.260 0.000 1.093 65 N HN 0.110 nan 8.380 nan 0.000 0.480 66 P HA -0.204 nan 4.420 nan 0.000 0.218 66 P C 1.260 178.508 177.300 -0.086 0.000 1.152 66 P CA 1.084 64.136 63.100 -0.080 0.000 0.857 66 P CB 0.325 31.988 31.700 -0.061 0.000 0.787 67 V N 0.448 120.299 119.914 -0.105 0.000 2.307 67 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 67 V C 2.706 178.728 176.094 -0.120 0.000 1.045 67 V CA 1.539 63.775 62.300 -0.108 0.000 1.024 67 V CB -1.203 30.551 31.823 -0.115 0.000 0.651 67 V HN -0.029 nan 8.190 nan 0.000 0.449 68 I N 0.493 120.962 120.570 -0.169 0.000 2.151 68 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 68 I C 2.522 178.614 176.117 -0.042 0.000 1.080 68 I CA 1.571 62.787 61.300 -0.140 0.000 1.339 68 I CB -1.395 36.404 38.000 -0.335 0.000 1.039 68 I HN 0.188 nan 8.210 nan 0.000 0.409 69 V N 1.234 121.108 119.914 -0.067 0.000 2.255 69 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 69 V C 2.527 178.611 176.094 -0.016 0.000 1.051 69 V CA 1.937 64.218 62.300 -0.031 0.000 1.018 69 V CB -0.602 31.195 31.823 -0.044 0.000 0.641 69 V HN 0.273 nan 8.190 nan 0.000 0.445 70 I N -0.448 120.100 120.570 -0.037 0.000 2.208 70 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 70 I C 2.311 178.408 176.117 -0.034 0.000 1.097 70 I CA 1.798 63.076 61.300 -0.037 0.000 1.363 70 I CB -0.321 37.648 38.000 -0.051 0.000 1.051 70 I HN 0.235 nan 8.210 nan 0.000 0.413 71 I N 0.554 121.098 120.570 -0.043 0.000 2.226 71 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 71 I C 2.055 178.210 176.117 0.063 0.000 1.100 71 I CA 1.811 63.082 61.300 -0.049 0.000 1.374 71 I CB -0.537 37.374 38.000 -0.147 0.000 1.057 71 I HN 0.307 nan 8.210 nan 0.000 0.413 72 N N 0.524 119.303 118.700 0.132 0.000 2.244 72 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 72 N C 1.947 177.497 175.510 0.068 0.000 1.016 72 N CA 0.731 53.882 53.050 0.168 0.000 0.866 72 N CB 0.031 38.620 38.487 0.170 0.000 0.980 72 N HN 0.269 nan 8.380 nan 0.000 0.430 73 L N 0.934 122.175 121.223 0.030 0.000 1.994 73 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 73 L C 2.158 179.025 176.870 -0.005 0.000 1.071 73 L CA 1.166 56.009 54.840 0.004 0.000 0.745 73 L CB -0.524 41.532 42.059 -0.004 0.000 0.892 73 L HN 0.187 nan 8.230 nan 0.000 0.431 74 I N -0.350 120.215 120.570 -0.009 0.000 2.194 74 I HA -0.330 3.840 4.170 -0.000 0.000 0.246 74 I C 2.524 178.632 176.117 -0.015 0.000 1.093 74 I CA 1.720 63.007 61.300 -0.022 0.000 1.355 74 I CB -0.680 37.295 38.000 -0.042 0.000 1.046 74 I HN 0.311 nan 8.210 nan 0.000 0.413 75 T N 1.143 115.710 114.554 0.022 0.000 2.699 75 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 75 T C 1.832 176.494 174.700 -0.063 0.000 1.036 75 T CA 1.607 63.723 62.100 0.028 0.000 1.147 75 T CB -0.387 68.556 68.868 0.127 0.000 0.862 75 T HN 0.195 nan 8.240 nan 0.000 0.446 76 L N 1.135 122.318 121.223 -0.066 0.000 2.072 76 L HA 0.183 4.523 4.340 -0.000 0.000 0.205 76 L C 2.649 179.486 176.870 -0.055 0.000 1.079 76 L CA 1.730 56.518 54.840 -0.087 0.000 0.752 76 L CB -1.138 40.883 42.059 -0.062 0.000 0.906 76 L HN 0.224 nan 8.230 nan 0.000 0.436 77 A N -0.266 122.533 122.820 -0.035 0.000 1.865 77 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 77 A C 2.484 180.047 177.584 -0.035 0.000 1.191 77 A CA 2.273 54.295 52.037 -0.025 0.000 0.623 77 A CB -1.366 17.620 19.000 -0.023 0.000 0.826 77 A HN 0.572 nan 8.150 nan 0.000 0.444 78 A N -0.166 122.625 122.820 -0.049 0.000 1.873 78 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 78 A C 2.573 180.126 177.584 -0.052 0.000 1.193 78 A CA 2.870 54.871 52.037 -0.060 0.000 0.629 78 A CB -1.296 17.665 19.000 -0.064 0.000 0.826 78 A HN 1.257 nan 8.150 nan 0.000 0.447 79 A N -0.226 122.549 122.820 -0.076 0.000 1.859 79 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 79 A C 2.207 179.767 177.584 -0.041 0.000 1.198 79 A CA 1.736 53.720 52.037 -0.088 0.000 0.629 79 A CB -0.835 18.072 19.000 -0.156 0.000 0.830 79 A HN 0.521 nan 8.150 nan 0.000 0.446 80 L N -1.182 120.025 121.223 -0.027 0.000 2.013 80 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 80 L C 2.626 179.512 176.870 0.027 0.000 1.073 80 L CA 1.501 56.353 54.840 0.021 0.000 0.753 80 L CB -0.784 41.312 42.059 0.060 0.000 0.890 80 L HN 0.484 nan 8.230 nan 0.000 0.432 81 L N -0.107 121.124 121.223 0.014 0.000 1.989 81 L HA -0.288 4.051 4.340 -0.000 0.000 0.211 81 L C 2.659 179.519 176.870 -0.016 0.000 1.071 81 L CA 2.202 57.045 54.840 0.004 0.000 0.749 81 L CB -0.753 41.278 42.059 -0.046 0.000 0.890 81 L HN 0.297 nan 8.230 nan 0.000 0.431 82 H N -1.212 117.793 119.070 -0.109 0.000 2.319 82 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 82 H C 1.972 177.204 175.328 -0.159 0.000 1.092 82 H CA 2.493 58.467 56.048 -0.122 0.000 1.302 82 H CB -0.459 29.192 29.762 -0.184 0.000 1.373 82 H HN 0.403 nan 8.280 nan 0.000 0.497 83 T N 0.783 115.102 114.554 -0.392 0.000 2.652 83 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 83 T C 1.963 176.220 174.700 -0.738 0.000 1.039 83 T CA 1.694 63.340 62.100 -0.755 0.000 1.153 83 T CB -0.262 68.233 68.868 -0.622 0.000 0.863 83 T HN 0.360 nan 8.240 nan 0.000 0.428 84 K N 0.568 120.858 120.400 -0.184 0.000 2.032 84 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 84 K C 2.538 179.222 176.600 0.139 0.000 1.048 84 K CA 1.929 58.331 56.287 0.193 0.000 0.927 84 K CB -0.387 32.313 32.500 0.334 0.000 0.712 84 K HN 0.554 nan 8.250 nan 0.000 0.441 85 T N -1.663 112.928 114.554 0.061 0.000 2.812 85 T HA -0.163 4.187 4.350 -0.000 0.000 0.264 85 T C 1.812 176.547 174.700 0.057 0.000 1.042 85 T CA 0.677 62.839 62.100 0.104 0.000 1.140 85 T CB -0.759 68.169 68.868 0.100 0.000 0.870 85 T HN 0.456 nan 8.240 nan 0.000 0.445 86 W N 1.254 122.375 121.300 -0.298 0.000 2.338 86 W HA -0.077 4.583 4.660 0.000 0.000 0.304 86 W C 1.677 178.171 176.519 -0.042 0.000 1.212 86 W CA 0.774 57.939 57.345 -0.300 0.000 1.264 86 W CB -0.490 28.560 29.460 -0.683 0.000 1.142 86 W HN 0.318 nan 8.180 nan 0.000 0.512 87 F N 0.642 120.590 119.950 -0.004 0.000 2.293 87 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 87 F C 2.155 177.934 175.800 -0.036 0.000 1.086 87 F CA 0.887 58.847 58.000 -0.067 0.000 1.375 87 F CB -0.211 38.691 39.000 -0.163 0.000 1.045 87 F HN -0.092 nan 8.300 nan 0.000 0.516 88 E N 0.321 120.631 120.200 0.184 0.000 2.216 88 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 88 E C 2.092 178.702 176.600 0.015 0.000 0.988 88 E CA 0.624 57.091 56.400 0.111 0.000 0.834 88 E CB 0.143 29.920 29.700 0.128 0.000 0.772 88 E HN 0.445 nan 8.360 nan 0.000 0.479 89 L N -0.186 120.989 121.223 -0.079 0.000 2.200 89 L HA 0.152 4.491 4.340 -0.000 0.000 0.200 89 L C 2.566 179.297 176.870 -0.232 0.000 1.072 89 L CA 0.553 55.298 54.840 -0.158 0.000 0.787 89 L CB -0.528 41.402 42.059 -0.216 0.000 0.957 89 L HN 0.084 nan 8.230 nan 0.000 0.459 90 A N 1.487 124.079 122.820 -0.379 0.000 1.903 90 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 90 A C 0.047 177.548 177.584 -0.137 0.000 1.191 90 A CA 2.225 54.078 52.037 -0.307 0.000 0.638 90 A CB -2.098 16.727 19.000 -0.292 0.000 0.823 90 A HN 0.318 nan 8.150 nan 0.000 0.451 91 P HA -0.193 nan 4.420 nan 0.000 0.218 91 P C 0.736 178.011 177.300 -0.041 0.000 1.146 91 P CA 1.250 64.321 63.100 -0.049 0.000 0.813 91 P CB -0.150 31.534 31.700 -0.027 0.000 0.778 92 K N -0.260 120.110 120.400 -0.050 0.000 2.362 92 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 92 K C 2.013 178.592 176.600 -0.035 0.000 1.046 92 K CA 1.002 57.269 56.287 -0.034 0.000 0.952 92 K CB -0.823 31.658 32.500 -0.030 0.000 0.753 92 K HN 0.132 nan 8.250 nan 0.000 0.466 93 A N 1.058 123.848 122.820 -0.049 0.000 2.067 93 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 93 A C 1.173 178.743 177.584 -0.023 0.000 1.156 93 A CA 0.736 52.750 52.037 -0.038 0.000 0.683 93 A CB -0.117 18.855 19.000 -0.047 0.000 0.808 93 A HN 0.214 nan 8.150 nan 0.000 0.455 94 A N 0.292 123.098 122.820 -0.023 0.000 2.316 94 A HA 0.516 4.836 4.320 -0.000 0.000 0.284 94 A C 0.071 177.649 177.584 -0.011 0.000 1.115 94 A CA -0.505 51.523 52.037 -0.015 0.000 0.812 94 A CB 0.169 19.159 19.000 -0.016 0.000 1.064 94 A HN 0.309 nan 8.150 nan 0.000 0.489 95 N N 2.550 121.245 118.700 -0.008 0.000 2.746 95 N HA 0.363 5.103 4.740 -0.000 0.000 0.250 95 N C -1.613 173.895 175.510 -0.005 0.000 1.146 95 N CA -0.065 52.981 53.050 -0.006 0.000 0.828 95 N CB 0.385 38.869 38.487 -0.004 0.000 1.158 95 N HN 0.579 nan 8.380 nan 0.000 0.519 96 I N 3.881 124.448 120.570 -0.005 0.000 2.418 96 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 96 I C -0.201 175.913 176.117 -0.003 0.000 1.008 96 I CA -0.820 60.478 61.300 -0.004 0.000 1.104 96 I CB 1.840 39.837 38.000 -0.006 0.000 1.264 96 I HN 0.170 nan 8.210 nan 0.000 0.438 97 I N 7.290 127.859 120.570 -0.003 0.000 2.306 97 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 97 I C -0.025 176.090 176.117 -0.002 0.000 1.036 97 I CA -0.561 60.738 61.300 -0.002 0.000 1.221 97 I CB 1.369 39.368 38.000 -0.002 0.000 1.385 97 I HN 0.207 nan 8.210 nan 0.000 0.472 98 V N 8.256 128.168 119.914 -0.002 0.000 2.328 98 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 98 V C 0.193 176.286 176.094 -0.002 0.000 1.021 98 V CA -0.641 61.657 62.300 -0.002 0.000 0.838 98 V CB 0.315 32.137 31.823 -0.002 0.000 0.999 98 V HN 0.833 nan 8.190 nan 0.000 0.447 99 K N 5.793 126.192 120.400 -0.001 0.000 4.430 99 K HA -0.215 4.105 4.320 -0.000 0.000 0.283 99 K C 0.266 176.865 176.600 -0.001 0.000 0.845 99 K CA 0.871 57.157 56.287 -0.001 0.000 0.819 99 K CB -1.095 31.405 32.500 -0.001 0.000 1.735 99 K HN 0.912 nan 8.250 nan 0.000 0.429 100 D N -1.385 119.014 120.400 -0.001 0.000 2.911 100 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 100 D C -0.253 176.046 176.300 -0.001 0.000 1.041 100 D CA 1.729 55.728 54.000 -0.001 0.000 1.013 100 D CB -0.366 40.434 40.800 -0.001 0.000 1.093 100 D HN 0.714 nan 8.370 nan 0.000 0.431 101 E N -0.054 120.145 120.200 -0.001 0.000 2.277 101 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 101 E C -0.112 176.487 176.600 -0.001 0.000 0.901 101 E CA -0.860 55.540 56.400 -0.001 0.000 0.782 101 E CB 2.206 31.905 29.700 -0.001 0.000 1.228 101 E HN -0.071 nan 8.360 nan 0.000 0.424 102 K N 3.003 123.402 120.400 -0.001 0.000 2.316 102 K HA 0.158 4.478 4.320 -0.000 0.000 0.289 102 K C 0.248 176.847 176.600 -0.001 0.000 1.070 102 K CA -0.164 56.122 56.287 -0.002 0.000 0.928 102 K CB 0.560 33.059 32.500 -0.002 0.000 1.039 102 K HN 0.500 nan 8.250 nan 0.000 0.480 103 M N 3.942 123.540 119.600 -0.002 0.000 2.249 103 M HA 0.069 4.548 4.480 -0.000 0.000 0.340 103 M C 0.334 176.633 176.300 -0.001 0.000 1.166 103 M CA 0.441 55.740 55.300 -0.001 0.000 1.115 103 M CB 0.513 33.111 32.600 -0.003 0.000 1.606 103 M HN 0.801 nan 8.290 nan 0.000 0.448 104 G N 3.698 112.499 108.800 0.001 0.000 2.588 104 G HA2 0.369 4.329 3.960 -0.000 0.000 0.278 104 G HA3 0.369 4.329 3.960 -0.000 0.000 0.278 104 G C -2.066 172.836 174.900 0.004 0.000 1.307 104 G CA -0.914 44.189 45.100 0.004 0.000 1.016 104 G HN 0.672 nan 8.290 nan 0.000 0.503 105 P HA 0.036 nan 4.420 nan 0.000 0.227 105 P C 1.220 178.530 177.300 0.016 0.000 1.161 105 P CA 0.658 63.764 63.100 0.010 0.000 0.788 105 P CB 0.358 32.070 31.700 0.019 0.000 0.822 106 E N 0.779 120.992 120.200 0.021 0.000 2.038 106 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 106 E C -0.453 176.159 176.600 0.019 0.000 1.000 106 E CA 1.635 58.051 56.400 0.028 0.000 0.803 106 E CB -2.311 27.402 29.700 0.022 0.000 0.750 106 E HN 0.368 nan 8.360 nan 0.000 0.448 107 P HA -0.150 nan 4.420 nan 0.000 0.216 107 P C 1.692 178.986 177.300 -0.010 0.000 1.154 107 P CA 1.230 64.330 63.100 0.000 0.000 0.865 107 P CB -0.130 31.568 31.700 -0.003 0.000 0.789 108 I N -1.386 119.173 120.570 -0.018 0.000 2.233 108 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 108 I C 2.239 178.311 176.117 -0.075 0.000 1.093 108 I CA 0.991 62.263 61.300 -0.046 0.000 1.380 108 I CB -0.629 37.344 38.000 -0.045 0.000 1.067 108 I HN -0.141 nan 8.210 nan 0.000 0.413 109 I N 1.225 121.779 120.570 -0.027 0.000 2.145 109 I HA -0.330 3.840 4.170 -0.000 0.000 0.244 109 I C 2.540 178.688 176.117 0.052 0.000 1.075 109 I CA 1.757 63.066 61.300 0.015 0.000 1.332 109 I CB -1.254 36.828 38.000 0.137 0.000 1.033 109 I HN 0.315 nan 8.210 nan 0.000 0.410 110 K N 0.921 121.359 120.400 0.064 0.000 2.002 110 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 110 K C 2.281 178.901 176.600 0.033 0.000 1.048 110 K CA 1.397 57.733 56.287 0.082 0.000 0.930 110 K CB -0.696 31.829 32.500 0.042 0.000 0.714 110 K HN 0.213 nan 8.250 nan 0.000 0.438 111 S N 1.827 117.510 115.700 -0.028 0.000 2.372 111 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 111 S C 2.133 176.653 174.600 -0.134 0.000 1.044 111 S CA 1.281 59.446 58.200 -0.059 0.000 1.050 111 S CB -0.384 62.779 63.200 -0.063 0.000 0.901 111 S HN 0.204 nan 8.310 nan 0.000 0.447 112 L N -1.033 120.008 121.223 -0.304 0.000 2.046 112 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 112 L C 2.338 178.814 176.870 -0.657 0.000 1.077 112 L CA 1.403 55.841 54.840 -0.670 0.000 0.747 112 L CB -0.453 40.809 42.059 -1.328 0.000 0.896 112 L HN 0.420 nan 8.230 nan 0.000 0.432 113 W N -0.440 120.610 121.300 -0.417 0.000 2.388 113 W HA -0.121 4.539 4.660 -0.000 0.000 0.294 113 W C 2.686 179.188 176.519 -0.027 0.000 1.212 113 W CA 0.946 58.245 57.345 -0.077 0.000 1.271 113 W CB -0.258 29.209 29.460 0.011 0.000 1.126 113 W HN 0.103 nan 8.180 nan 0.000 0.535 114 A N 0.062 122.981 122.820 0.166 0.000 1.865 114 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 114 A C 1.973 179.597 177.584 0.066 0.000 1.191 114 A CA 2.469 54.564 52.037 0.096 0.000 0.623 114 A CB -1.259 17.767 19.000 0.044 0.000 0.826 114 A HN 0.080 nan 8.150 nan 0.000 0.444 115 V N -0.380 119.544 119.914 0.016 0.000 2.332 115 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 115 V C 2.723 178.845 176.094 0.048 0.000 1.055 115 V CA 2.508 64.814 62.300 0.011 0.000 1.038 115 V CB -1.407 30.402 31.823 -0.024 0.000 0.651 115 V HN 0.619 nan 8.190 nan 0.000 0.450 116 T N -0.076 114.525 114.554 0.079 0.000 2.684 116 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 116 T C 1.956 176.743 174.700 0.146 0.000 1.036 116 T CA 1.786 63.966 62.100 0.134 0.000 1.148 116 T CB -0.267 68.720 68.868 0.198 0.000 0.863 116 T HN 0.260 nan 8.240 nan 0.000 0.436 117 V N 1.116 121.139 119.914 0.181 0.000 2.255 117 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 117 V C 2.644 178.782 176.094 0.073 0.000 1.051 117 V CA 1.537 63.920 62.300 0.138 0.000 1.018 117 V CB -0.674 31.230 31.823 0.135 0.000 0.641 117 V HN 0.321 nan 8.190 nan 0.000 0.445 118 V N 0.283 120.230 119.914 0.054 0.000 2.252 118 V HA -0.323 3.796 4.120 -0.000 0.000 0.249 118 V C 2.708 178.815 176.094 0.022 0.000 1.056 118 V CA 2.278 64.592 62.300 0.023 0.000 1.022 118 V CB -1.370 30.461 31.823 0.013 0.000 0.641 118 V HN 0.582 nan 8.190 nan 0.000 0.445 119 A N -0.142 122.698 122.820 0.033 0.000 1.873 119 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 119 A C 2.400 180.003 177.584 0.032 0.000 1.193 119 A CA 2.850 54.905 52.037 0.029 0.000 0.629 119 A CB -1.287 17.731 19.000 0.031 0.000 0.826 119 A HN 0.524 nan 8.150 nan 0.000 0.447 120 T N 0.281 114.862 114.554 0.046 0.000 2.699 120 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 120 T C 1.788 176.506 174.700 0.030 0.000 1.036 120 T CA 1.790 63.917 62.100 0.044 0.000 1.147 120 T CB -0.475 68.433 68.868 0.067 0.000 0.862 120 T HN 0.433 nan 8.240 nan 0.000 0.446 121 I N 0.422 121.005 120.570 0.021 0.000 2.133 121 I HA -0.139 4.031 4.170 -0.000 0.000 0.238 121 I C 2.516 178.642 176.117 0.015 0.000 1.074 121 I CA 0.828 62.125 61.300 -0.005 0.000 1.342 121 I CB -0.509 37.469 38.000 -0.035 0.000 1.053 121 I HN 0.047 nan 8.210 nan 0.000 0.404 122 V N 1.267 121.192 119.914 0.019 0.000 2.317 122 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 122 V C 2.284 178.440 176.094 0.102 0.000 1.065 122 V CA 2.161 64.501 62.300 0.066 0.000 1.049 122 V CB -0.587 31.257 31.823 0.035 0.000 0.651 122 V HN 0.342 nan 8.190 nan 0.000 0.450 123 I N -0.872 119.729 120.570 0.052 0.000 2.163 123 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 123 I C 2.311 178.450 176.117 0.037 0.000 1.081 123 I CA 1.451 62.772 61.300 0.034 0.000 1.353 123 I CB -0.356 37.658 38.000 0.024 0.000 1.054 123 I HN 0.212 nan 8.210 nan 0.000 0.407 124 L N -0.307 120.937 121.223 0.034 0.000 2.129 124 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 124 L C 2.502 179.363 176.870 -0.016 0.000 1.087 124 L CA 1.352 56.200 54.840 0.013 0.000 0.757 124 L CB -0.554 41.502 42.059 -0.004 0.000 0.896 124 L HN 0.255 nan 8.230 nan 0.000 0.434 125 F N 0.092 119.925 119.950 -0.195 0.000 2.053 125 F HA -0.153 4.374 4.527 -0.000 0.000 0.292 125 F C 2.283 178.066 175.800 -0.029 0.000 1.125 125 F CA 1.576 59.418 58.000 -0.264 0.000 1.193 125 F CB -0.561 38.330 39.000 -0.181 0.000 0.996 125 F HN -0.287 nan 8.300 nan 0.000 0.470 126 V N 0.904 120.742 119.914 -0.126 0.000 2.332 126 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 126 V C 2.747 178.765 176.094 -0.127 0.000 1.055 126 V CA 1.901 64.039 62.300 -0.269 0.000 1.038 126 V CB -1.723 29.983 31.823 -0.196 0.000 0.651 126 V HN 0.519 nan 8.190 nan 0.000 0.450 127 A N -0.363 122.433 122.820 -0.039 0.000 1.858 127 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 127 A C 2.168 179.788 177.584 0.060 0.000 1.190 127 A CA 1.977 54.022 52.037 0.014 0.000 0.617 127 A CB -0.402 18.619 19.000 0.036 0.000 0.827 127 A HN 0.513 nan 8.150 nan 0.000 0.443 128 L N -3.258 118.018 121.223 0.089 0.000 2.316 128 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 128 L C 2.505 179.550 176.870 0.292 0.000 1.070 128 L CA 0.535 55.483 54.840 0.179 0.000 0.820 128 L CB -0.469 41.714 42.059 0.206 0.000 0.992 128 L HN 0.461 nan 8.230 nan 0.000 0.466 129 Y N -1.027 119.270 120.300 -0.006 0.000 2.243 129 Y HA -0.117 4.433 4.550 -0.000 0.000 0.293 129 Y C 1.337 177.253 175.900 0.027 0.000 1.124 129 Y CA -0.130 57.959 58.100 -0.018 0.000 1.159 129 Y CB 0.144 38.516 38.460 -0.147 0.000 1.008 129 Y HN 0.081 nan 8.280 nan 0.000 0.527 130 W N 0.000 121.224 121.300 -0.127 0.000 2.388 130 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 130 W CA 0.000 57.276 57.345 -0.115 0.000 1.226 130 W CB 0.000 29.376 29.460 -0.140 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535