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 1twf_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.206 63.200 0.011 0.000 0.593 3 N N 0.647 119.366 118.700 0.031 0.000 3.364 3 N HA 0.712 5.452 4.740 -0.000 0.000 0.294 3 N C -1.621 173.921 175.510 0.053 0.000 1.562 3 N CA -0.627 52.452 53.050 0.048 0.000 0.862 3 N CB 2.001 40.527 38.487 0.066 0.000 1.691 3 N HN 0.644 nan 8.380 nan 0.000 0.572 4 T N 0.702 115.300 114.554 0.073 0.000 3.393 4 T HA 0.365 4.715 4.350 -0.000 0.000 0.359 4 T C 0.331 175.099 174.700 0.114 0.000 1.380 4 T CA -0.399 61.753 62.100 0.087 0.000 1.132 4 T CB 1.082 69.995 68.868 0.076 0.000 1.284 4 T HN 0.341 nan 8.240 nan 0.000 0.477 5 L N 1.165 122.480 121.223 0.155 0.000 2.840 5 L HA 0.590 4.930 4.340 -0.000 0.000 0.249 5 L C -0.348 176.705 176.870 0.305 0.000 1.119 5 L CA 0.069 55.027 54.840 0.197 0.000 0.930 5 L CB 0.617 42.792 42.059 0.194 0.000 1.295 5 L HN 0.499 nan 8.230 nan 0.000 0.534 6 F N 0.257 120.274 119.950 0.111 0.000 2.619 6 F HA 0.594 5.121 4.527 0.000 0.000 0.308 6 F C -1.757 174.129 175.800 0.144 0.000 1.097 6 F CA -0.856 57.231 58.000 0.145 0.000 0.953 6 F CB 2.011 41.103 39.000 0.153 0.000 1.287 6 F HN -0.250 nan 8.300 nan 0.000 0.446 7 D N 3.602 123.583 120.400 -0.698 0.000 2.931 7 D HA 0.366 5.006 4.640 -0.000 0.000 0.215 7 D C -2.048 173.909 176.300 -0.572 0.000 1.297 7 D CA 0.067 53.831 54.000 -0.392 0.000 0.892 7 D CB 2.229 42.939 40.800 -0.149 0.000 1.642 7 D HN 0.720 nan 8.370 nan 0.000 0.560 8 D N 1.527 121.777 120.400 -0.250 0.000 2.808 8 D HA 0.408 5.048 4.640 -0.000 0.000 0.294 8 D C -1.344 174.957 176.300 0.001 0.000 1.278 8 D CA -0.413 53.463 54.000 -0.207 0.000 0.756 8 D CB 1.221 41.816 40.800 -0.343 0.000 1.271 8 D HN 0.293 nan 8.370 nan 0.000 0.425 9 I N 1.201 121.678 120.570 -0.155 0.000 2.530 9 I HA 0.545 4.715 4.170 -0.000 0.000 0.297 9 I C -0.821 175.176 176.117 -0.201 0.000 1.011 9 I CA -0.741 60.557 61.300 -0.004 0.000 1.107 9 I CB 1.417 39.408 38.000 -0.015 0.000 1.285 9 I HN 0.217 nan 8.210 nan 0.000 0.436 10 F N 2.229 122.226 119.950 0.079 0.000 2.561 10 F HA 0.432 4.959 4.527 0.000 0.000 0.321 10 F C 0.072 175.906 175.800 0.056 0.000 1.065 10 F CA -0.823 57.224 58.000 0.077 0.000 0.934 10 F CB 1.699 40.753 39.000 0.089 0.000 1.215 10 F HN 0.305 nan 8.300 nan 0.000 0.471 11 Q N 2.090 122.018 119.800 0.213 0.000 2.466 11 Q HA 0.452 4.792 4.340 -0.000 0.000 0.242 11 Q C -1.385 174.694 176.000 0.132 0.000 1.046 11 Q CA -0.389 55.491 55.803 0.130 0.000 0.841 11 Q CB 0.888 29.671 28.738 0.075 0.000 1.193 11 Q HN 0.508 nan 8.270 nan 0.000 0.508 12 V N 3.781 123.762 119.914 0.111 0.000 2.458 12 V HA 0.002 4.122 4.120 -0.000 0.000 0.287 12 V C 1.091 177.219 176.094 0.056 0.000 1.009 12 V CA 1.187 63.533 62.300 0.077 0.000 1.091 12 V CB 0.328 32.180 31.823 0.049 0.000 0.960 12 V HN 0.978 nan 8.190 nan 0.000 0.476 13 S N 2.545 118.278 115.700 0.054 0.000 2.506 13 S HA 0.290 4.760 4.470 -0.000 0.000 0.219 13 S C 0.368 174.986 174.600 0.029 0.000 1.031 13 S CA -0.285 57.939 58.200 0.041 0.000 0.911 13 S CB 0.466 63.693 63.200 0.046 0.000 0.812 13 S HN 0.761 nan 8.310 nan 0.000 0.497 14 E N 0.198 120.414 120.200 0.027 0.000 2.347 14 E HA 0.456 4.806 4.350 -0.000 0.000 0.285 14 E C -2.161 174.449 176.600 0.016 0.000 0.925 14 E CA -0.435 55.977 56.400 0.020 0.000 0.779 14 E CB 2.663 32.376 29.700 0.021 0.000 1.233 14 E HN 0.056 nan 8.360 nan 0.000 0.414 15 V N 3.354 123.275 119.914 0.011 0.000 2.305 15 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 15 V C -0.798 175.306 176.094 0.017 0.000 1.020 15 V CA -0.654 61.652 62.300 0.009 0.000 0.811 15 V CB 1.368 33.190 31.823 -0.003 0.000 1.031 15 V HN 0.612 nan 8.190 nan 0.000 0.439 16 D N 6.787 127.203 120.400 0.027 0.000 2.233 16 D HA 0.469 5.109 4.640 -0.000 0.000 0.240 16 D C -1.409 174.925 176.300 0.056 0.000 1.074 16 D CA -1.852 52.168 54.000 0.033 0.000 0.838 16 D CB 2.544 43.363 40.800 0.031 0.000 1.124 16 D HN 0.250 nan 8.370 nan 0.000 0.475 17 P HA 0.163 nan 4.420 nan 0.000 0.239 17 P C 0.443 177.801 177.300 0.097 0.000 1.188 17 P CA -0.024 63.131 63.100 0.092 0.000 0.794 17 P CB 0.197 31.935 31.700 0.064 0.000 0.937 18 G N 3.557 112.368 108.800 0.017 0.000 2.203 18 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.227 18 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.227 18 G C 0.638 175.384 174.900 -0.257 0.000 0.477 18 G CA 0.207 45.254 45.100 -0.088 0.000 1.025 18 G HN 0.190 nan 8.290 nan 0.000 0.388 19 R N -1.046 119.350 120.500 -0.174 0.000 4.012 19 R HA -0.249 4.091 4.340 -0.000 0.000 0.355 19 R C 0.707 176.904 176.300 -0.172 0.000 1.225 19 R CA 2.061 58.043 56.100 -0.197 0.000 1.149 19 R CB -1.847 28.296 30.300 -0.261 0.000 1.603 19 R HN 0.751 nan 8.270 nan 0.000 0.574 20 Y N -0.689 119.617 120.300 0.010 0.000 2.408 20 Y HA 0.248 4.798 4.550 -0.000 0.000 0.324 20 Y C 1.804 177.712 175.900 0.013 0.000 1.302 20 Y CA -0.701 57.407 58.100 0.013 0.000 1.384 20 Y CB 0.600 39.071 38.460 0.018 0.000 1.367 20 Y HN -0.126 nan 8.280 nan 0.000 0.525 21 N N -0.291 118.536 118.700 0.211 0.000 2.143 21 N HA 0.119 4.859 4.740 -0.000 0.000 0.222 21 N C 0.030 175.588 175.510 0.079 0.000 1.264 21 N CA 0.230 53.346 53.050 0.110 0.000 0.897 21 N CB 0.841 39.376 38.487 0.081 0.000 1.092 21 N HN 0.598 nan 8.380 nan 0.000 0.516 22 K N -0.223 120.220 120.400 0.072 0.000 2.548 22 K HA 0.267 4.587 4.320 -0.000 0.000 0.209 22 K C -0.045 176.573 176.600 0.029 0.000 1.420 22 K CA 0.270 56.580 56.287 0.038 0.000 0.985 22 K CB 1.921 34.430 32.500 0.015 0.000 1.249 22 K HN -0.194 nan 8.250 nan 0.000 0.557 23 V N 1.279 121.195 119.914 0.004 0.000 2.581 23 V HA 0.358 4.478 4.120 -0.000 0.000 0.303 23 V C -0.481 175.655 176.094 0.070 0.000 1.041 23 V CA -0.868 61.426 62.300 -0.009 0.000 0.907 23 V CB 1.869 33.602 31.823 -0.150 0.000 0.994 23 V HN 0.183 nan 8.190 nan 0.000 0.442 24 C N 3.175 122.514 119.300 0.065 0.000 2.712 24 C HA 0.616 5.076 4.460 -0.000 0.000 0.308 24 C C 0.109 175.137 174.990 0.064 0.000 1.201 24 C CA -0.932 58.135 59.018 0.081 0.000 1.554 24 C CB 1.907 29.677 27.740 0.048 0.000 2.117 24 C HN 0.964 nan 8.230 nan 0.000 0.480 25 R N 2.437 122.982 120.500 0.075 0.000 2.215 25 R HA 0.651 4.991 4.340 -0.000 0.000 0.337 25 R C -0.939 175.379 176.300 0.030 0.000 1.010 25 R CA -0.170 55.965 56.100 0.058 0.000 0.871 25 R CB 0.068 30.417 30.300 0.081 0.000 1.134 25 R HN 0.708 nan 8.270 nan 0.000 0.477 26 I N 2.510 123.084 120.570 0.006 0.000 2.499 26 I HA 0.241 4.411 4.170 -0.000 0.000 0.296 26 I C 0.108 176.221 176.117 -0.007 0.000 0.992 26 I CA -0.314 60.982 61.300 -0.006 0.000 1.297 26 I CB 1.632 39.614 38.000 -0.030 0.000 1.410 26 I HN 0.612 nan 8.210 nan 0.000 0.507 27 E N 4.215 124.419 120.200 0.008 0.000 2.761 27 E HA 0.544 4.894 4.350 -0.000 0.000 0.266 27 E C -1.306 175.323 176.600 0.049 0.000 1.097 27 E CA -0.396 56.015 56.400 0.018 0.000 0.773 27 E CB 1.093 30.808 29.700 0.025 0.000 1.453 27 E HN 0.733 nan 8.360 nan 0.000 0.388 28 A N 2.270 125.132 122.820 0.071 0.000 2.295 28 A HA 0.858 5.178 4.320 -0.000 0.000 0.318 28 A C 0.184 177.923 177.584 0.259 0.000 1.134 28 A CA -0.060 52.072 52.037 0.157 0.000 0.827 28 A CB 1.175 20.295 19.000 0.200 0.000 1.136 28 A HN 0.635 nan 8.150 nan 0.000 0.493 29 A N 0.661 123.609 122.820 0.214 0.000 2.249 29 A HA 0.678 4.998 4.320 -0.000 0.000 0.281 29 A C 0.623 178.314 177.584 0.178 0.000 1.127 29 A CA 0.277 52.422 52.037 0.180 0.000 0.833 29 A CB 0.216 19.273 19.000 0.093 0.000 1.140 29 A HN 1.499 nan 8.150 nan 0.000 0.502 30 S N -1.451 114.265 115.700 0.026 0.000 2.532 30 S HA 0.600 5.070 4.470 -0.000 0.000 0.301 30 S C 0.115 174.618 174.600 -0.161 0.000 1.083 30 S CA -0.439 57.626 58.200 -0.226 0.000 1.025 30 S CB 0.874 63.961 63.200 -0.190 0.000 1.056 30 S HN 0.801 nan 8.310 nan 0.000 0.494 31 T N 3.584 117.999 114.554 -0.232 0.000 2.754 31 T HA 0.427 4.777 4.350 -0.000 0.000 0.286 31 T C 0.989 175.609 174.700 -0.133 0.000 0.997 31 T CA 0.292 62.308 62.100 -0.141 0.000 0.982 31 T CB 0.379 69.165 68.868 -0.136 0.000 1.027 31 T HN 1.020 nan 8.240 nan 0.000 0.529 32 T N 0.599 115.094 114.554 -0.099 0.000 13.809 32 T HA -0.288 4.062 4.350 -0.000 0.000 0.419 32 T C 0.396 175.050 174.700 -0.076 0.000 1.441 32 T CA 1.263 63.306 62.100 -0.096 0.000 2.343 32 T CB -1.427 67.359 68.868 -0.138 0.000 2.778 32 T HN 0.722 nan 8.240 nan 0.000 0.436 33 Q N 3.026 122.774 119.800 -0.087 0.000 2.311 33 Q HA 0.276 4.616 4.340 -0.000 0.000 0.272 33 Q C 0.840 176.849 176.000 0.015 0.000 1.012 33 Q CA 0.226 56.012 55.803 -0.028 0.000 0.891 33 Q CB 0.471 29.201 28.738 -0.014 0.000 1.201 33 Q HN 0.461 nan 8.270 nan 0.000 0.391 34 D N 2.238 122.656 120.400 0.030 0.000 2.323 34 D HA -0.099 4.541 4.640 -0.000 0.000 0.209 34 D C 0.965 177.307 176.300 0.069 0.000 0.973 34 D CA 0.691 54.714 54.000 0.039 0.000 0.874 34 D CB 0.384 41.202 40.800 0.029 0.000 0.930 34 D HN 0.591 nan 8.370 nan 0.000 0.521 35 Q N 0.448 120.306 119.800 0.097 0.000 1.993 35 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 35 Q C 1.327 177.405 176.000 0.130 0.000 0.984 35 Q CA 0.529 56.399 55.803 0.111 0.000 0.837 35 Q CB -0.348 28.475 28.738 0.142 0.000 0.902 35 Q HN 0.187 nan 8.270 nan 0.000 0.423 36 C N 2.365 121.787 119.300 0.203 0.000 2.437 36 C HA 0.029 4.489 4.460 -0.000 0.000 0.399 36 C C 0.100 175.223 174.990 0.222 0.000 1.478 36 C CA 0.324 59.486 59.018 0.240 0.000 1.538 36 C CB -0.973 27.001 27.740 0.389 0.000 2.506 36 C HN 0.247 nan 8.230 nan 0.000 0.603 37 K N 3.347 123.879 120.400 0.220 0.000 2.466 37 K HA 0.829 5.149 4.320 -0.000 0.000 0.260 37 K C -1.577 175.139 176.600 0.193 0.000 1.011 37 K CA -0.868 55.550 56.287 0.218 0.000 0.871 37 K CB 1.889 34.451 32.500 0.104 0.000 1.404 37 K HN 0.486 nan 8.250 nan 0.000 0.450 38 L N 0.297 121.588 121.223 0.113 0.000 2.543 38 L HA 0.399 4.739 4.340 -0.000 0.000 0.265 38 L C -1.703 175.126 176.870 -0.069 0.000 0.945 38 L CA 0.103 54.904 54.840 -0.064 0.000 0.869 38 L CB 2.351 44.201 42.059 -0.348 0.000 1.294 38 L HN 0.561 nan 8.230 nan 0.000 0.405 39 T N 5.771 120.279 114.554 -0.077 0.000 2.809 39 T HA 0.764 5.114 4.350 -0.000 0.000 0.284 39 T C -1.289 173.391 174.700 -0.034 0.000 0.992 39 T CA -0.247 61.829 62.100 -0.041 0.000 0.957 39 T CB 1.150 70.005 68.868 -0.022 0.000 0.942 39 T HN 0.561 nan 8.240 nan 0.000 0.439 40 L N 2.799 124.004 121.223 -0.031 0.000 2.472 40 L HA 0.582 4.922 4.340 -0.000 0.000 0.260 40 L C -1.551 175.319 176.870 0.001 0.000 0.963 40 L CA -0.503 54.330 54.840 -0.013 0.000 0.829 40 L CB 2.159 44.163 42.059 -0.091 0.000 1.348 40 L HN 0.431 nan 8.230 nan 0.000 0.408 41 D N 4.792 125.219 120.400 0.046 0.000 2.210 41 D HA 0.538 5.178 4.640 -0.000 0.000 0.249 41 D C -0.579 175.734 176.300 0.021 0.000 1.078 41 D CA 0.334 54.362 54.000 0.046 0.000 0.875 41 D CB 2.061 42.906 40.800 0.075 0.000 1.175 41 D HN 0.435 nan 8.370 nan 0.000 0.440 42 I N 1.791 122.376 120.570 0.024 0.000 2.656 42 I HA 0.053 4.223 4.170 -0.000 0.000 0.292 42 I C -0.076 176.126 176.117 0.142 0.000 1.144 42 I CA -0.821 60.520 61.300 0.067 0.000 1.038 42 I CB 2.379 40.302 38.000 -0.128 0.000 1.244 42 I HN 0.104 nan 8.210 nan 0.000 0.420 43 N N 5.204 124.069 118.700 0.276 0.000 2.549 43 N HA 0.054 4.794 4.740 -0.000 0.000 0.267 43 N C 0.879 176.526 175.510 0.229 0.000 1.182 43 N CA 0.168 53.331 53.050 0.188 0.000 1.019 43 N CB 0.896 39.468 38.487 0.142 0.000 1.380 43 N HN 0.434 nan 8.380 nan 0.000 0.505 44 V N 3.110 123.105 119.914 0.134 0.000 2.380 44 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 44 V C 2.083 178.234 176.094 0.094 0.000 1.063 44 V CA 1.633 63.990 62.300 0.095 0.000 1.055 44 V CB -0.421 31.425 31.823 0.039 0.000 0.657 44 V HN 0.631 nan 8.190 nan 0.000 0.455 45 E N 0.019 120.271 120.200 0.086 0.000 2.160 45 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 45 E C 1.823 178.482 176.600 0.098 0.000 0.991 45 E CA 1.242 57.685 56.400 0.071 0.000 0.810 45 E CB -0.129 29.604 29.700 0.054 0.000 0.742 45 E HN 0.568 nan 8.360 nan 0.000 0.466 46 L N -0.616 120.697 121.223 0.149 0.000 2.628 46 L HA 0.194 4.534 4.340 -0.000 0.000 0.229 46 L C -0.031 177.048 176.870 0.348 0.000 1.137 46 L CA -0.240 54.705 54.840 0.175 0.000 0.909 46 L CB 0.443 42.562 42.059 0.100 0.000 1.137 46 L HN 0.016 nan 8.230 nan 0.000 0.470 47 F N 0.310 120.353 119.950 0.156 0.000 3.773 47 F HA 0.281 4.808 4.527 -0.000 0.000 0.453 47 F C -2.848 173.000 175.800 0.080 0.000 0.840 47 F CA -1.401 56.700 58.000 0.168 0.000 1.623 47 F CB 0.217 39.445 39.000 0.380 0.000 2.684 47 F HN -0.177 nan 8.300 nan 0.000 0.794 48 P HA 0.290 nan 4.420 nan 0.000 0.270 48 P C -1.024 175.979 177.300 -0.496 0.000 1.216 48 P CA 0.085 63.021 63.100 -0.273 0.000 0.788 48 P CB 0.876 32.465 31.700 -0.186 0.000 0.883 49 V N -0.125 119.623 119.914 -0.277 0.000 2.969 49 V HA 0.727 4.847 4.120 -0.000 0.000 0.304 49 V C -0.347 175.675 176.094 -0.120 0.000 1.192 49 V CA -0.613 61.545 62.300 -0.236 0.000 0.962 49 V CB 1.991 33.717 31.823 -0.160 0.000 1.045 49 V HN 0.764 nan 8.190 nan 0.000 0.428 50 A N 2.034 124.800 122.820 -0.090 0.000 2.530 50 A HA 1.039 5.359 4.320 -0.000 0.000 0.288 50 A C -0.017 177.554 177.584 -0.023 0.000 1.172 50 A CA -0.176 51.832 52.037 -0.048 0.000 0.733 50 A CB 1.488 20.460 19.000 -0.047 0.000 1.320 50 A HN 1.816 nan 8.150 nan 0.000 0.419 51 A N -0.703 122.110 122.820 -0.011 0.000 2.409 51 A HA 0.425 4.745 4.320 -0.000 0.000 0.246 51 A C 0.722 178.311 177.584 0.008 0.000 1.099 51 A CA 0.783 52.822 52.037 0.003 0.000 0.789 51 A CB -0.460 18.543 19.000 0.005 0.000 1.053 51 A HN 1.181 nan 8.150 nan 0.000 0.503 52 Q N -0.670 119.141 119.800 0.019 0.000 2.370 52 Q HA -0.217 4.123 4.340 -0.000 0.000 0.266 52 Q C -0.459 175.556 176.000 0.026 0.000 1.094 52 Q CA 1.268 57.085 55.803 0.023 0.000 0.972 52 Q CB -1.077 27.671 28.738 0.016 0.000 1.413 52 Q HN 0.802 nan 8.270 nan 0.000 0.536 53 D N -0.177 120.240 120.400 0.029 0.000 2.423 53 D HA 0.293 4.933 4.640 -0.000 0.000 0.255 53 D C 0.308 176.646 176.300 0.064 0.000 1.174 53 D CA 0.084 54.104 54.000 0.033 0.000 1.008 53 D CB 1.009 41.818 40.800 0.015 0.000 1.101 53 D HN 0.171 nan 8.370 nan 0.000 0.516 54 S N 0.303 116.048 115.700 0.075 0.000 2.640 54 S HA 0.585 5.055 4.470 -0.000 0.000 0.320 54 S C -0.519 174.166 174.600 0.142 0.000 1.097 54 S CA -0.902 57.359 58.200 0.103 0.000 1.092 54 S CB 0.534 63.778 63.200 0.073 0.000 0.988 54 S HN 0.273 nan 8.310 nan 0.000 0.470 55 L N 2.917 124.257 121.223 0.195 0.000 2.333 55 L HA 0.480 4.820 4.340 -0.000 0.000 0.280 55 L C -0.176 176.858 176.870 0.273 0.000 1.004 55 L CA -0.612 54.361 54.840 0.222 0.000 0.820 55 L CB 2.060 44.235 42.059 0.194 0.000 1.247 55 L HN 0.621 nan 8.230 nan 0.000 0.416 56 T N 3.076 117.769 114.554 0.232 0.000 2.739 56 T HA 0.331 4.681 4.350 -0.000 0.000 0.298 56 T C 0.032 174.909 174.700 0.295 0.000 0.929 56 T CA -0.283 61.968 62.100 0.251 0.000 1.014 56 T CB 0.642 69.621 68.868 0.184 0.000 0.914 56 T HN 0.183 nan 8.240 nan 0.000 0.509 57 V N 4.367 124.495 119.914 0.357 0.000 2.417 57 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 57 V C 0.356 176.636 176.094 0.311 0.000 1.024 57 V CA -0.705 61.752 62.300 0.262 0.000 0.861 57 V CB 1.682 33.581 31.823 0.125 0.000 0.985 57 V HN 0.846 nan 8.190 nan 0.000 0.436 58 T N 5.200 119.844 114.554 0.150 0.000 2.861 58 T HA 0.575 4.925 4.350 -0.000 0.000 0.287 58 T C 0.947 175.690 174.700 0.072 0.000 1.003 58 T CA -0.346 61.843 62.100 0.148 0.000 0.977 58 T CB 2.000 70.916 68.868 0.081 0.000 0.996 58 T HN 0.392 nan 8.240 nan 0.000 0.448 59 I N 1.636 122.318 120.570 0.187 0.000 2.385 59 I HA 0.256 4.426 4.170 -0.000 0.000 0.244 59 I C 1.585 177.753 176.117 0.085 0.000 1.089 59 I CA 0.555 61.907 61.300 0.086 0.000 1.410 59 I CB -0.431 37.624 38.000 0.091 0.000 1.117 59 I HN 0.900 nan 8.210 nan 0.000 0.429 60 A N 1.126 124.016 122.820 0.117 0.000 6.500 60 A HA -0.258 4.062 4.320 -0.000 0.000 0.250 60 A C 0.729 178.409 177.584 0.160 0.000 2.143 60 A CA 0.908 53.007 52.037 0.102 0.000 0.705 60 A CB -1.389 17.629 19.000 0.031 0.000 1.015 60 A HN 0.965 nan 8.150 nan 0.000 0.374 61 S N -2.732 113.064 115.700 0.160 0.000 2.833 61 S HA 0.554 5.024 4.470 -0.000 0.000 0.214 61 S C 0.039 174.773 174.600 0.223 0.000 0.767 61 S CA 1.091 59.459 58.200 0.279 0.000 1.230 61 S CB -0.826 62.502 63.200 0.213 0.000 1.344 61 S HN 2.737 nan 8.310 nan 0.000 0.541 62 S N 1.015 116.710 115.700 -0.009 0.000 4.247 62 S HA 0.644 5.114 4.470 -0.000 0.000 0.246 62 S C -0.059 174.334 174.600 -0.346 0.000 1.061 62 S CA -0.773 57.370 58.200 -0.096 0.000 1.277 62 S CB -0.354 62.837 63.200 -0.013 0.000 1.801 62 S HN 0.359 nan 8.310 nan 0.000 0.614 77 R N 1.176 121.712 120.500 0.059 0.000 3.683 77 R HA -0.124 4.216 4.340 -0.000 0.000 0.557 77 R C 0.755 177.104 176.300 0.082 0.000 0.304 77 R CA 0.535 56.671 56.100 0.059 0.000 1.724 77 R CB -1.165 29.166 30.300 0.051 0.000 1.069 77 R HN 0.565 nan 8.270 nan 0.000 0.564 78 S N -0.246 115.505 115.700 0.086 0.000 2.329 78 S HA 0.372 4.841 4.470 -0.000 0.000 0.234 78 S C -0.112 174.619 174.600 0.218 0.000 1.288 78 S CA 0.301 58.579 58.200 0.130 0.000 0.988 78 S CB 0.361 63.625 63.200 0.107 0.000 0.924 78 S HN 0.614 nan 8.310 nan 0.000 0.479 79 W N 0.273 121.569 121.300 -0.006 0.000 3.129 79 W HA 0.632 5.292 4.660 -0.000 0.000 0.333 79 W C -1.287 175.227 176.519 -0.009 0.000 1.141 79 W CA -0.728 56.610 57.345 -0.012 0.000 1.224 79 W CB 1.377 30.829 29.460 -0.014 0.000 1.393 79 W HN 0.637 nan 8.180 nan 0.000 0.499 80 R N 5.272 125.370 120.500 -0.670 0.000 2.599 80 R HA 0.383 4.723 4.340 -0.000 0.000 0.295 80 R C -2.008 173.623 176.300 -1.115 0.000 0.963 80 R CA -1.464 54.236 56.100 -0.668 0.000 0.883 80 R CB 2.283 32.380 30.300 -0.340 0.000 1.171 80 R HN 0.259 nan 8.270 nan 0.000 0.450 81 P HA 0.043 nan 4.420 nan 0.000 0.212 81 P C -1.849 175.243 177.300 -0.347 0.000 1.171 81 P CA 0.606 63.276 63.100 -0.715 0.000 0.892 81 P CB -0.548 30.910 31.700 -0.404 0.000 0.769 82 P HA 0.088 nan 4.420 nan 0.000 0.302 82 P C 0.386 177.606 177.300 -0.134 0.000 1.307 82 P CA -0.069 62.946 63.100 -0.141 0.000 0.754 82 P CB 0.637 32.279 31.700 -0.097 0.000 1.298 83 Q N -1.553 118.193 119.800 -0.091 0.000 1.942 83 Q HA -0.351 3.989 4.340 -0.000 0.000 0.173 83 Q C 1.757 177.710 176.000 -0.079 0.000 2.935 83 Q CA 2.222 57.979 55.803 -0.077 0.000 0.188 83 Q CB -2.467 26.224 28.738 -0.078 0.000 0.219 83 Q HN 0.601 nan 8.270 nan 0.000 0.363 84 A N 0.605 123.363 122.820 -0.103 0.000 2.070 84 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 84 A C 1.855 179.389 177.584 -0.084 0.000 1.159 84 A CA 1.732 53.711 52.037 -0.096 0.000 0.656 84 A CB -0.595 18.330 19.000 -0.124 0.000 0.800 84 A HN 0.617 nan 8.150 nan 0.000 0.453 85 G N -1.431 107.314 108.800 -0.092 0.000 3.327 85 G HA2 0.194 4.154 3.960 -0.000 0.000 0.240 85 G HA3 0.194 4.154 3.960 -0.000 0.000 0.240 85 G C 0.618 175.492 174.900 -0.042 0.000 1.222 85 G CA 0.840 45.902 45.100 -0.064 0.000 0.871 85 G HN 0.529 nan 8.290 nan 0.000 0.525 86 D N -0.993 119.381 120.400 -0.043 0.000 2.186 86 D HA 0.053 4.693 4.640 -0.000 0.000 0.316 86 D C 1.932 178.215 176.300 -0.029 0.000 1.071 86 D CA -0.071 53.910 54.000 -0.031 0.000 0.869 86 D CB 0.708 41.489 40.800 -0.032 0.000 1.623 86 D HN 0.259 nan 8.370 nan 0.000 0.531 87 R N 0.654 121.133 120.500 -0.035 0.000 1.906 87 R HA 0.146 4.486 4.340 -0.000 0.000 0.186 87 R C 1.516 177.798 176.300 -0.030 0.000 1.615 87 R CA 0.774 56.856 56.100 -0.031 0.000 1.265 87 R CB -0.555 29.724 30.300 -0.035 0.000 0.976 87 R HN -0.041 nan 8.270 nan 0.000 0.487 88 S N 2.278 117.957 115.700 -0.036 0.000 3.227 88 S HA 0.144 4.614 4.470 -0.000 0.000 0.249 88 S C 0.452 175.031 174.600 -0.035 0.000 1.322 88 S CA -0.158 58.021 58.200 -0.034 0.000 1.253 88 S CB -0.906 62.271 63.200 -0.040 0.000 1.076 88 S HN 0.180 nan 8.310 nan 0.000 0.471 89 L N 1.948 123.155 121.223 -0.026 0.000 2.449 89 L HA 0.138 4.478 4.340 -0.000 0.000 0.266 89 L C 1.343 178.207 176.870 -0.010 0.000 1.321 89 L CA -0.336 54.493 54.840 -0.018 0.000 1.194 89 L CB -0.531 41.522 42.059 -0.010 0.000 1.384 89 L HN 0.594 nan 8.230 nan 0.000 0.438 90 A N 1.939 124.747 122.820 -0.021 0.000 2.426 90 A HA 0.016 4.336 4.320 -0.000 0.000 0.247 90 A C 0.278 177.875 177.584 0.023 0.000 1.389 90 A CA -0.147 51.882 52.037 -0.014 0.000 1.129 90 A CB -0.748 18.220 19.000 -0.053 0.000 0.928 90 A HN 0.649 nan 8.150 nan 0.000 0.557 91 D N -0.221 120.210 120.400 0.053 0.000 2.408 91 D HA 0.149 4.789 4.640 -0.000 0.000 0.261 91 D C -1.205 175.181 176.300 0.145 0.000 1.190 91 D CA -0.421 53.660 54.000 0.135 0.000 0.910 91 D CB 0.824 41.675 40.800 0.085 0.000 1.097 91 D HN 0.077 nan 8.370 nan 0.000 0.522 92 D N 1.890 122.390 120.400 0.167 0.000 2.538 92 D HA 0.087 4.727 4.640 -0.000 0.000 0.234 92 D C -0.350 175.766 176.300 -0.307 0.000 1.191 92 D CA 0.111 54.053 54.000 -0.096 0.000 0.828 92 D CB 0.175 40.850 40.800 -0.209 0.000 0.981 92 D HN 0.431 nan 8.370 nan 0.000 0.490 93 Y N -0.512 119.783 120.300 -0.008 0.000 2.944 93 Y HA 0.261 4.811 4.550 0.000 0.000 0.312 93 Y C 1.251 177.141 175.900 -0.017 0.000 1.417 93 Y CA -0.996 57.096 58.100 -0.012 0.000 1.105 93 Y CB 0.942 39.388 38.460 -0.023 0.000 1.364 93 Y HN -0.309 nan 8.280 nan 0.000 0.540 94 D N -1.555 118.936 120.400 0.153 0.000 2.766 94 D HA 0.003 4.643 4.640 -0.000 0.000 0.284 94 D C -0.679 175.599 176.300 -0.037 0.000 1.050 94 D CA 0.564 54.601 54.000 0.061 0.000 0.945 94 D CB 0.354 41.215 40.800 0.100 0.000 1.272 94 D HN 0.291 nan 8.370 nan 0.000 0.482 95 Y N 1.781 121.871 120.300 -0.350 0.000 2.320 95 Y HA 0.384 4.934 4.550 0.000 0.000 0.334 95 Y C -0.732 175.018 175.900 -0.249 0.000 1.055 95 Y CA -0.346 57.500 58.100 -0.423 0.000 1.143 95 Y CB 1.177 39.150 38.460 -0.813 0.000 1.193 95 Y HN -0.362 nan 8.280 nan 0.000 0.477 96 V N 7.963 127.641 119.914 -0.394 0.000 2.498 96 V HA 0.313 4.433 4.120 -0.000 0.000 0.283 96 V C -0.394 175.559 176.094 -0.235 0.000 1.015 96 V CA -0.800 61.375 62.300 -0.207 0.000 0.867 96 V CB 0.960 32.737 31.823 -0.078 0.000 1.025 96 V HN 0.860 nan 8.190 nan 0.000 0.441 97 M N 3.423 122.904 119.600 -0.200 0.000 2.753 97 M HA 0.690 5.170 4.480 -0.000 0.000 0.299 97 M C -1.247 175.137 176.300 0.141 0.000 1.219 97 M CA -0.951 54.251 55.300 -0.163 0.000 0.900 97 M CB 2.463 34.748 32.600 -0.525 0.000 1.628 97 M HN 0.647 nan 8.290 nan 0.000 0.502 98 Y N -0.260 120.136 120.300 0.160 0.000 2.348 98 Y HA 0.611 5.161 4.550 -0.000 0.000 0.321 98 Y C -1.038 174.958 175.900 0.159 0.000 1.163 98 Y CA -0.577 57.556 58.100 0.056 0.000 1.070 98 Y CB 1.347 39.619 38.460 -0.314 0.000 1.250 98 Y HN 0.693 nan 8.280 nan 0.000 0.425 99 G N 2.091 110.520 108.800 -0.619 0.000 2.921 99 G HA2 0.598 4.558 3.960 -0.000 0.000 0.291 99 G HA3 0.598 4.558 3.960 -0.000 0.000 0.291 99 G C -1.500 172.958 174.900 -0.737 0.000 1.370 99 G CA -1.018 43.610 45.100 -0.787 0.000 0.847 99 G HN 0.476 nan 8.290 nan 0.000 0.532 100 T N 0.325 114.611 114.554 -0.447 0.000 2.855 100 T HA 0.640 4.990 4.350 -0.000 0.000 0.281 100 T C 0.052 174.699 174.700 -0.089 0.000 1.007 100 T CA -0.007 61.952 62.100 -0.236 0.000 1.009 100 T CB 1.599 70.371 68.868 -0.159 0.000 0.983 100 T HN 0.926 nan 8.240 nan 0.000 0.455 101 A N 2.473 125.262 122.820 -0.051 0.000 2.269 101 A HA 0.515 4.835 4.320 -0.000 0.000 0.302 101 A C 0.096 177.643 177.584 -0.063 0.000 1.266 101 A CA -0.660 51.283 52.037 -0.157 0.000 0.894 101 A CB -0.307 18.499 19.000 -0.324 0.000 1.147 101 A HN 1.041 nan 8.150 nan 0.000 0.537 102 Y N 1.113 121.331 120.300 -0.137 0.000 2.625 102 Y HA 0.385 4.935 4.550 0.000 0.000 0.285 102 Y C 0.379 176.262 175.900 -0.029 0.000 1.168 102 Y CA -1.072 56.987 58.100 -0.069 0.000 1.250 102 Y CB -0.486 37.949 38.460 -0.042 0.000 1.130 102 Y HN 0.522 nan 8.280 nan 0.000 0.526 103 K N 1.727 121.921 120.400 -0.343 0.000 2.378 103 K HA -0.215 4.105 4.320 -0.000 0.000 0.250 103 K C -1.205 175.303 176.600 -0.153 0.000 1.125 103 K CA 0.868 56.973 56.287 -0.303 0.000 1.192 103 K CB -0.250 32.072 32.500 -0.297 0.000 0.751 103 K HN 0.430 nan 8.250 nan 0.000 0.502 104 F N 3.129 122.943 119.950 -0.228 0.000 2.344 104 F HA 0.098 4.625 4.527 -0.000 0.000 0.344 104 F C 0.022 175.805 175.800 -0.027 0.000 1.140 104 F CA -0.846 57.049 58.000 -0.175 0.000 1.256 104 F CB 0.498 39.273 39.000 -0.375 0.000 1.573 104 F HN 0.373 nan 8.300 nan 0.000 0.547 105 E N 1.934 122.126 120.200 -0.014 0.000 2.351 105 E HA -0.103 4.247 4.350 -0.000 0.000 0.241 105 E C 1.139 177.769 176.600 0.050 0.000 1.243 105 E CA 0.422 56.823 56.400 0.002 0.000 0.963 105 E CB -0.117 29.545 29.700 -0.063 0.000 1.042 105 E HN 0.617 nan 8.360 nan 0.000 0.468 106 E N 1.706 121.984 120.200 0.130 0.000 2.204 106 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 106 E C 0.453 177.090 176.600 0.062 0.000 0.990 106 E CA 0.707 57.185 56.400 0.131 0.000 0.821 106 E CB 0.039 29.832 29.700 0.155 0.000 0.750 106 E HN 0.284 nan 8.360 nan 0.000 0.477 107 V N 1.454 121.386 119.914 0.030 0.000 5.325 107 V HA -0.244 3.876 4.120 -0.000 0.000 0.291 107 V C 0.240 176.346 176.094 0.020 0.000 0.541 107 V CA 0.958 63.265 62.300 0.012 0.000 0.687 107 V CB -2.711 29.114 31.823 0.004 0.000 0.491 107 V HN 0.393 nan 8.190 nan 0.000 1.145 108 S N 0.207 115.922 115.700 0.025 0.000 2.507 108 S HA 0.414 4.884 4.470 -0.000 0.000 0.299 108 S C 0.918 175.529 174.600 0.018 0.000 1.214 108 S CA 0.157 58.373 58.200 0.026 0.000 1.137 108 S CB 1.059 64.276 63.200 0.029 0.000 1.009 108 S HN 0.754 nan 8.310 nan 0.000 0.512 109 K N 2.024 122.435 120.400 0.018 0.000 8.640 109 K HA -0.270 4.050 4.320 -0.000 0.000 0.409 109 K C 0.093 176.702 176.600 0.013 0.000 0.538 109 K CA 2.065 58.361 56.287 0.016 0.000 1.437 109 K CB -1.289 31.221 32.500 0.017 0.000 0.799 109 K HN 0.720 nan 8.250 nan 0.000 1.060 110 D N 0.212 120.621 120.400 0.014 0.000 2.520 110 D HA 0.250 4.890 4.640 -0.000 0.000 0.223 110 D C 0.121 176.428 176.300 0.011 0.000 1.186 110 D CA 0.150 54.159 54.000 0.014 0.000 0.821 110 D CB 0.589 41.400 40.800 0.018 0.000 1.072 110 D HN 0.094 nan 8.370 nan 0.000 0.518 111 L N 0.732 121.959 121.223 0.006 0.000 2.400 111 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 111 L C 0.035 176.893 176.870 -0.021 0.000 1.061 111 L CA -0.767 54.069 54.840 -0.007 0.000 0.799 111 L CB 1.719 43.777 42.059 -0.003 0.000 1.240 111 L HN -0.296 nan 8.230 nan 0.000 0.461 112 I N 1.304 121.844 120.570 -0.051 0.000 2.468 112 I HA 0.422 4.592 4.170 -0.000 0.000 0.284 112 I C -0.431 175.632 176.117 -0.091 0.000 1.038 112 I CA -0.368 60.896 61.300 -0.060 0.000 1.083 112 I CB 1.779 39.736 38.000 -0.071 0.000 1.223 112 I HN 0.540 nan 8.210 nan 0.000 0.443 113 A N 6.841 129.620 122.820 -0.068 0.000 2.288 113 A HA 0.796 5.116 4.320 -0.000 0.000 0.320 113 A C -0.191 177.316 177.584 -0.129 0.000 1.217 113 A CA -0.519 51.443 52.037 -0.126 0.000 0.840 113 A CB 1.037 19.968 19.000 -0.115 0.000 1.179 113 A HN 0.565 nan 8.150 nan 0.000 0.504 114 V N 0.189 119.959 119.914 -0.240 0.000 3.093 114 V HA 0.851 4.971 4.120 -0.000 0.000 0.320 114 V C -0.987 174.838 176.094 -0.449 0.000 1.093 114 V CA -0.979 61.174 62.300 -0.246 0.000 1.016 114 V CB 1.188 32.828 31.823 -0.305 0.000 1.096 114 V HN 0.687 nan 8.190 nan 0.000 0.452 115 Y N 0.307 120.261 120.300 -0.576 0.000 2.442 115 Y HA 0.762 5.312 4.550 0.000 0.000 0.344 115 Y C -0.829 174.544 175.900 -0.877 0.000 0.976 115 Y CA -0.688 56.996 58.100 -0.693 0.000 1.040 115 Y CB 2.131 39.966 38.460 -1.043 0.000 1.228 115 Y HN 0.662 nan 8.280 nan 0.000 0.451 116 Y N 0.392 120.573 120.300 -0.198 0.000 2.499 116 Y HA 0.560 5.109 4.550 -0.000 0.000 0.347 116 Y C -0.183 175.627 175.900 -0.150 0.000 0.987 116 Y CA -0.919 57.030 58.100 -0.252 0.000 1.044 116 Y CB 2.560 40.812 38.460 -0.347 0.000 1.245 116 Y HN 0.465 nan 8.280 nan 0.000 0.461 117 S N 3.048 118.680 115.700 -0.114 0.000 2.596 117 S HA 0.556 5.026 4.470 -0.000 0.000 0.318 117 S C -1.533 172.802 174.600 -0.442 0.000 1.097 117 S CA -0.560 57.573 58.200 -0.112 0.000 1.080 117 S CB -0.105 63.095 63.200 -0.001 0.000 0.991 117 S HN 0.476 nan 8.310 nan 0.000 0.471 118 F N 3.555 123.524 119.950 0.031 0.000 2.329 118 F HA 0.442 4.969 4.527 -0.000 0.000 0.362 118 F C 1.523 177.299 175.800 -0.040 0.000 1.113 118 F CA -0.350 57.630 58.000 -0.033 0.000 1.212 118 F CB 0.736 39.727 39.000 -0.016 0.000 1.509 118 F HN 0.881 nan 8.300 nan 0.000 0.546 119 G N 1.160 109.974 108.800 0.024 0.000 2.258 119 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.274 119 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.274 119 G C 1.147 176.046 174.900 -0.002 0.000 1.021 119 G CA 0.502 45.602 45.100 -0.001 0.000 0.798 119 G HN 1.542 nan 8.290 nan 0.000 0.507 120 G N -1.882 106.917 108.800 -0.002 0.000 2.278 120 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.210 120 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.210 120 G C 0.419 175.344 174.900 0.041 0.000 1.000 120 G CA 0.059 45.154 45.100 -0.009 0.000 0.635 120 G HN 1.225 nan 8.290 nan 0.000 0.495 121 L N 2.553 123.840 121.223 0.107 0.000 2.315 121 L HA 0.498 4.838 4.340 -0.000 0.000 0.283 121 L C 0.869 177.911 176.870 0.287 0.000 1.089 121 L CA -0.426 54.517 54.840 0.172 0.000 0.833 121 L CB 0.704 42.885 42.059 0.204 0.000 1.170 121 L HN 0.125 nan 8.230 nan 0.000 0.442 122 L N 4.456 125.817 121.223 0.230 0.000 2.421 122 L HA 0.620 4.960 4.340 -0.000 0.000 0.263 122 L C -0.027 177.019 176.870 0.294 0.000 1.122 122 L CA -0.279 54.727 54.840 0.275 0.000 0.804 122 L CB 1.494 43.697 42.059 0.241 0.000 1.150 122 L HN 0.652 nan 8.230 nan 0.000 0.457 123 M N 2.465 122.238 119.600 0.289 0.000 2.470 123 M HA 0.487 4.967 4.480 -0.000 0.000 0.285 123 M C -1.783 174.536 176.300 0.032 0.000 1.213 123 M CA -0.569 54.857 55.300 0.209 0.000 0.901 123 M CB 2.835 35.680 32.600 0.409 0.000 1.718 123 M HN 0.657 nan 8.290 nan 0.000 0.469 124 R N 4.531 124.967 120.500 -0.107 0.000 2.508 124 R HA 0.563 4.903 4.340 -0.000 0.000 0.283 124 R C -2.468 173.679 176.300 -0.255 0.000 1.120 124 R CA -0.455 55.434 56.100 -0.352 0.000 0.958 124 R CB 1.745 31.698 30.300 -0.579 0.000 1.215 124 R HN 0.849 nan 8.270 nan 0.000 0.427 125 L N 2.591 123.659 121.223 -0.258 0.000 2.331 125 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 125 L C -0.104 176.654 176.870 -0.187 0.000 1.022 125 L CA -0.497 54.225 54.840 -0.196 0.000 0.812 125 L CB 1.896 43.799 42.059 -0.261 0.000 1.257 125 L HN 0.620 nan 8.230 nan 0.000 0.435 126 E N 1.477 121.617 120.200 -0.101 0.000 2.402 126 E HA 0.491 4.841 4.350 -0.000 0.000 0.244 126 E C -0.638 175.931 176.600 -0.053 0.000 0.945 126 E CA -0.206 56.145 56.400 -0.082 0.000 0.774 126 E CB 1.240 30.914 29.700 -0.044 0.000 1.296 126 E HN 0.771 nan 8.360 nan 0.000 0.414 127 G N 2.864 111.586 108.800 -0.130 0.000 3.354 127 G HA2 0.171 4.131 3.960 -0.000 0.000 0.174 127 G HA3 0.171 4.131 3.960 -0.000 0.000 0.174 127 G C 0.223 175.011 174.900 -0.185 0.000 1.140 127 G CA 0.321 45.314 45.100 -0.178 0.000 0.897 127 G HN 0.483 nan 8.290 nan 0.000 0.685 128 N N -3.107 115.389 118.700 -0.340 0.000 2.316 128 N HA -0.074 4.666 4.740 -0.000 0.000 0.330 128 N C 0.678 176.127 175.510 -0.101 0.000 0.973 128 N CA 0.601 53.563 53.050 -0.146 0.000 0.895 128 N CB -0.579 37.902 38.487 -0.009 0.000 2.211 128 N HN 0.460 nan 8.380 nan 0.000 0.955 129 Y N 0.694 121.040 120.300 0.077 0.000 2.470 129 Y HA 0.523 5.073 4.550 0.000 0.000 0.302 129 Y C 0.676 176.640 175.900 0.107 0.000 1.194 129 Y CA -0.239 57.910 58.100 0.081 0.000 1.271 129 Y CB -0.248 38.260 38.460 0.080 0.000 1.092 129 Y HN -0.018 nan 8.280 nan 0.000 0.513 130 R N -0.115 120.330 120.500 -0.092 0.000 2.468 130 R HA 0.160 4.500 4.340 -0.000 0.000 0.280 130 R C 1.135 177.454 176.300 0.033 0.000 0.963 130 R CA -0.113 55.999 56.100 0.021 0.000 1.083 130 R CB -0.102 30.152 30.300 -0.077 0.000 1.200 130 R HN 0.273 nan 8.270 nan 0.000 0.541 131 N N 1.472 120.188 118.700 0.027 0.000 2.049 131 N HA -0.197 4.543 4.740 -0.000 0.000 0.198 131 N C 0.903 176.436 175.510 0.039 0.000 1.030 131 N CA 1.462 54.526 53.050 0.023 0.000 0.870 131 N CB 0.015 38.520 38.487 0.030 0.000 1.045 131 N HN 0.265 nan 8.380 nan 0.000 0.434 132 L N 1.053 122.314 121.223 0.062 0.000 2.851 132 L HA 0.173 4.513 4.340 -0.000 0.000 0.237 132 L C 0.870 177.791 176.870 0.086 0.000 1.257 132 L CA -0.240 54.639 54.840 0.064 0.000 1.061 132 L CB -0.080 42.016 42.059 0.061 0.000 1.372 132 L HN 0.088 nan 8.230 nan 0.000 0.493 133 N N -0.464 118.295 118.700 0.098 0.000 3.048 133 N HA 0.118 4.858 4.740 -0.000 0.000 0.225 133 N C 0.261 175.847 175.510 0.126 0.000 1.103 133 N CA -0.074 53.058 53.050 0.136 0.000 1.182 133 N CB 0.142 38.749 38.487 0.200 0.000 1.553 133 N HN 0.188 nan 8.380 nan 0.000 0.584 134 N N 2.817 121.585 118.700 0.114 0.000 2.359 134 N HA 0.014 4.754 4.740 -0.000 0.000 0.261 134 N C 0.506 176.064 175.510 0.080 0.000 1.267 134 N CA 0.281 53.402 53.050 0.118 0.000 0.864 134 N CB 0.804 39.331 38.487 0.067 0.000 1.063 134 N HN 0.242 nan 8.380 nan 0.000 0.474 135 L N 1.546 122.835 121.223 0.111 0.000 2.394 135 L HA 0.034 4.374 4.340 -0.000 0.000 0.229 135 L C 1.530 178.408 176.870 0.014 0.000 1.225 135 L CA 0.268 55.151 54.840 0.071 0.000 0.829 135 L CB 0.142 42.261 42.059 0.100 0.000 1.195 135 L HN 0.551 nan 8.230 nan 0.000 0.548 136 K N -0.648 119.753 120.400 0.001 0.000 2.564 136 K HA 0.211 4.531 4.320 -0.000 0.000 0.201 136 K C -0.632 175.952 176.600 -0.027 0.000 1.086 136 K CA -0.068 56.197 56.287 -0.038 0.000 1.062 136 K CB 0.629 33.107 32.500 -0.037 0.000 0.849 136 K HN 0.470 nan 8.250 nan 0.000 0.529 137 Q N -0.255 119.546 119.800 0.002 0.000 2.496 137 Q HA 0.222 4.562 4.340 -0.000 0.000 0.286 137 Q C 0.211 176.223 176.000 0.020 0.000 1.103 137 Q CA -0.705 55.105 55.803 0.012 0.000 0.813 137 Q CB 1.553 30.311 28.738 0.033 0.000 1.444 137 Q HN 0.098 nan 8.270 nan 0.000 0.443 138 E N 1.090 121.295 120.200 0.009 0.000 2.002 138 E HA -0.239 4.111 4.350 -0.000 0.000 0.213 138 E C -0.421 176.166 176.600 -0.022 0.000 1.024 138 E CA 0.787 57.173 56.400 -0.022 0.000 0.876 138 E CB -0.131 29.559 29.700 -0.018 0.000 0.799 138 E HN 0.581 nan 8.360 nan 0.000 0.497 139 N N 1.128 119.861 118.700 0.054 0.000 1.939 139 N HA -0.069 4.671 4.740 -0.000 0.000 0.301 139 N C -0.993 174.611 175.510 0.157 0.000 1.353 139 N CA 1.152 54.303 53.050 0.169 0.000 0.851 139 N CB 0.256 38.891 38.487 0.246 0.000 1.153 139 N HN 0.363 nan 8.380 nan 0.000 0.496 140 A N 3.522 126.375 122.820 0.054 0.000 2.541 140 A HA 0.377 4.697 4.320 -0.000 0.000 0.285 140 A C -1.176 176.433 177.584 0.042 0.000 1.058 140 A CA -0.737 51.350 52.037 0.082 0.000 0.886 140 A CB 0.468 19.508 19.000 0.067 0.000 1.411 140 A HN 0.415 nan 8.150 nan 0.000 0.403 141 Y N 0.852 121.269 120.300 0.195 0.000 2.344 141 Y HA 0.726 5.276 4.550 0.000 0.000 0.330 141 Y C 0.250 176.187 175.900 0.061 0.000 1.330 141 Y CA -0.698 57.540 58.100 0.230 0.000 1.479 141 Y CB 0.951 39.505 38.460 0.156 0.000 1.428 141 Y HN 0.637 nan 8.280 nan 0.000 0.544 142 L N 1.669 122.993 121.223 0.167 0.000 2.516 142 L HA 0.550 4.890 4.340 -0.000 0.000 0.267 142 L C -1.968 174.816 176.870 -0.142 0.000 0.957 142 L CA -0.540 54.262 54.840 -0.063 0.000 0.860 142 L CB 1.254 43.150 42.059 -0.272 0.000 1.265 142 L HN 0.467 nan 8.230 nan 0.000 0.403 143 L N 6.016 127.077 121.223 -0.270 0.000 2.365 143 L HA 0.716 5.056 4.340 -0.000 0.000 0.273 143 L C -0.772 175.877 176.870 -0.369 0.000 1.000 143 L CA -0.638 53.892 54.840 -0.517 0.000 0.819 143 L CB 2.139 43.426 42.059 -1.286 0.000 1.284 143 L HN 0.511 nan 8.230 nan 0.000 0.418 144 I N 2.630 123.121 120.570 -0.131 0.000 2.802 144 I HA 0.532 4.702 4.170 -0.000 0.000 0.298 144 I C -0.917 175.292 176.117 0.154 0.000 1.176 144 I CA -0.685 60.634 61.300 0.033 0.000 1.025 144 I CB 2.729 40.614 38.000 -0.192 0.000 1.243 144 I HN 0.682 nan 8.210 nan 0.000 0.424 145 R N 4.661 125.297 120.500 0.226 0.000 2.604 145 R HA 0.803 5.143 4.340 -0.000 0.000 0.281 145 R C -0.825 175.592 176.300 0.195 0.000 1.020 145 R CA -0.838 55.363 56.100 0.169 0.000 0.899 145 R CB 2.112 32.458 30.300 0.076 0.000 1.205 145 R HN 0.679 nan 8.270 nan 0.000 0.450 146 R N 0.000 120.653 120.500 0.255 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.246 56.100 0.244 0.000 0.921 146 R CB 0.000 30.378 30.300 0.129 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535