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 2ja7_1_T DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNLXXXXXX 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 0.000 174.600 174.600 0.001 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 N N 0.923 119.630 118.700 0.011 0.000 2.701 3 N HA 0.647 5.387 4.740 0.000 0.000 0.290 3 N C -0.826 174.700 175.510 0.027 0.000 1.338 3 N CA -0.253 52.810 53.050 0.022 0.000 0.799 3 N CB 1.869 40.377 38.487 0.035 0.000 1.491 3 N HN 0.200 nan 8.380 nan 0.000 0.540 4 T N 0.557 115.136 114.554 0.041 0.000 2.936 4 T HA 0.539 4.889 4.350 0.000 0.000 0.282 4 T C 1.054 175.806 174.700 0.087 0.000 1.003 4 T CA -0.387 61.746 62.100 0.056 0.000 1.005 4 T CB 0.955 69.858 68.868 0.058 0.000 1.097 4 T HN 0.283 nan 8.240 nan 0.000 0.532 5 L N -0.025 121.273 121.223 0.125 0.000 3.360 5 L HA 0.520 4.860 4.340 0.000 0.000 0.303 5 L C -0.850 176.199 176.870 0.298 0.000 1.218 5 L CA -0.022 54.922 54.840 0.174 0.000 1.059 5 L CB 0.613 42.768 42.059 0.159 0.000 1.468 5 L HN 0.486 nan 8.230 nan 0.000 0.614 6 F N 0.129 120.117 119.950 0.064 0.000 2.680 6 F HA 0.437 4.964 4.527 0.000 0.000 0.315 6 F C -2.015 173.841 175.800 0.093 0.000 1.099 6 F CA -0.867 57.184 58.000 0.085 0.000 1.033 6 F CB 1.458 40.494 39.000 0.060 0.000 1.285 6 F HN -0.236 nan 8.300 nan 0.000 0.457 7 D N 4.399 124.435 120.400 -0.606 0.000 2.964 7 D HA 0.449 5.089 4.640 0.000 0.000 0.234 7 D C -1.893 174.079 176.300 -0.547 0.000 1.223 7 D CA 0.203 53.987 54.000 -0.359 0.000 0.889 7 D CB 2.454 43.154 40.800 -0.167 0.000 1.609 7 D HN 0.709 nan 8.370 nan 0.000 0.523 8 D N 2.011 122.266 120.400 -0.241 0.000 2.926 8 D HA 0.250 4.890 4.640 0.000 0.000 0.272 8 D C -1.278 175.000 176.300 -0.036 0.000 1.172 8 D CA -0.359 53.503 54.000 -0.230 0.000 0.731 8 D CB 1.445 42.005 40.800 -0.400 0.000 1.282 8 D HN 0.312 nan 8.370 nan 0.000 0.430 9 I N 1.695 122.141 120.570 -0.206 0.000 2.509 9 I HA 0.490 4.660 4.170 0.000 0.000 0.293 9 I C -0.712 175.282 176.117 -0.204 0.000 1.020 9 I CA -0.640 60.645 61.300 -0.024 0.000 1.088 9 I CB 1.433 39.420 38.000 -0.021 0.000 1.267 9 I HN 0.180 nan 8.210 nan 0.000 0.430 10 F N 2.614 122.601 119.950 0.062 0.000 2.631 10 F HA 0.559 5.086 4.527 0.000 0.000 0.328 10 F C -0.089 175.743 175.800 0.053 0.000 1.067 10 F CA -0.812 57.225 58.000 0.060 0.000 0.969 10 F CB 1.461 40.502 39.000 0.069 0.000 1.332 10 F HN 0.309 nan 8.300 nan 0.000 0.490 11 Q N 1.000 120.948 119.800 0.247 0.000 2.321 11 Q HA 0.533 4.873 4.340 0.000 0.000 0.270 11 Q C -1.635 174.445 176.000 0.134 0.000 1.032 11 Q CA -0.741 55.152 55.803 0.149 0.000 0.784 11 Q CB 2.218 31.011 28.738 0.092 0.000 1.264 11 Q HN 0.568 nan 8.270 nan 0.000 0.448 12 V N 3.875 123.853 119.914 0.105 0.000 2.425 12 V HA -0.061 4.059 4.120 0.000 0.000 0.276 12 V C 1.458 177.588 176.094 0.059 0.000 1.017 12 V CA 1.034 63.381 62.300 0.077 0.000 1.062 12 V CB 0.403 32.263 31.823 0.061 0.000 0.997 12 V HN 0.965 nan 8.190 nan 0.000 0.476 13 S N 3.207 118.941 115.700 0.057 0.000 2.387 13 S HA -0.005 4.465 4.470 0.000 0.000 0.226 13 S C 0.576 175.197 174.600 0.034 0.000 1.026 13 S CA 0.811 59.037 58.200 0.044 0.000 0.972 13 S CB 0.187 63.414 63.200 0.044 0.000 0.814 13 S HN 0.853 nan 8.310 nan 0.000 0.477 14 E N -0.786 119.434 120.200 0.033 0.000 2.431 14 E HA 0.433 4.783 4.350 0.000 0.000 0.287 14 E C -2.170 174.447 176.600 0.028 0.000 1.032 14 E CA -0.611 55.805 56.400 0.027 0.000 0.839 14 E CB 1.913 31.627 29.700 0.023 0.000 1.218 14 E HN 0.081 nan 8.360 nan 0.000 0.424 15 V N 2.875 122.804 119.914 0.026 0.000 2.435 15 V HA 0.401 4.521 4.120 0.000 0.000 0.290 15 V C -0.646 175.465 176.094 0.029 0.000 1.030 15 V CA -0.384 61.934 62.300 0.030 0.000 0.881 15 V CB 1.683 33.522 31.823 0.026 0.000 0.983 15 V HN 0.689 nan 8.190 nan 0.000 0.445 16 D N 5.867 126.289 120.400 0.036 0.000 2.593 16 D HA 0.565 5.205 4.640 0.000 0.000 0.251 16 D C -2.773 173.551 176.300 0.040 0.000 1.140 16 D CA -1.523 52.495 54.000 0.029 0.000 0.855 16 D CB 2.812 43.625 40.800 0.021 0.000 1.267 16 D HN 0.332 nan 8.370 nan 0.000 0.532 17 P HA 0.313 nan 4.420 nan 0.000 0.206 17 P C -0.110 177.182 177.300 -0.012 0.000 1.849 17 P CA -0.552 62.574 63.100 0.042 0.000 1.229 17 P CB 1.009 32.739 31.700 0.050 0.000 1.673 18 G N 2.913 111.659 108.800 -0.089 0.000 3.101 18 G HA2 0.130 4.090 3.960 0.000 0.000 0.272 18 G HA3 0.130 4.090 3.960 0.000 0.000 0.272 18 G C 0.524 175.260 174.900 -0.273 0.000 0.801 18 G CA -0.520 44.478 45.100 -0.170 0.000 1.978 18 G HN 0.406 nan 8.290 nan 0.000 0.591 19 R N -0.293 120.138 120.500 -0.115 0.000 3.654 19 R HA -0.173 4.167 4.340 0.000 0.000 0.302 19 R C -0.807 175.563 176.300 0.117 0.000 1.166 19 R CA 0.709 56.781 56.100 -0.048 0.000 0.810 19 R CB -2.346 27.898 30.300 -0.093 0.000 1.323 19 R HN 0.684 nan 8.270 nan 0.000 0.478 20 Y N 0.054 120.361 120.300 0.012 0.000 2.658 20 Y HA 0.164 4.714 4.550 0.000 0.000 0.362 20 Y C 0.946 176.855 175.900 0.014 0.000 1.017 20 Y CA -1.262 56.847 58.100 0.014 0.000 1.134 20 Y CB 0.662 39.134 38.460 0.020 0.000 1.144 20 Y HN 0.064 nan 8.280 nan 0.000 0.655 21 N N 1.169 119.964 118.700 0.158 0.000 2.202 21 N HA -0.239 4.501 4.740 0.000 0.000 0.197 21 N C 0.849 176.393 175.510 0.057 0.000 0.995 21 N CA 1.660 54.760 53.050 0.082 0.000 0.894 21 N CB 0.066 38.586 38.487 0.055 0.000 1.010 21 N HN 0.548 nan 8.380 nan 0.000 0.453 22 K N -0.443 119.982 120.400 0.041 0.000 2.402 22 K HA 0.294 4.614 4.320 0.000 0.000 0.204 22 K C -0.545 176.067 176.600 0.020 0.000 1.056 22 K CA 0.012 56.307 56.287 0.013 0.000 1.069 22 K CB 1.669 34.157 32.500 -0.019 0.000 0.888 22 K HN -0.124 nan 8.250 nan 0.000 0.546 23 V N 0.852 120.798 119.914 0.055 0.000 2.932 23 V HA 0.279 4.399 4.120 0.000 0.000 0.307 23 V C -1.055 175.140 176.094 0.170 0.000 1.147 23 V CA -0.929 61.421 62.300 0.082 0.000 0.951 23 V CB 2.195 34.022 31.823 0.007 0.000 1.031 23 V HN 0.128 nan 8.190 nan 0.000 0.426 24 C N 3.326 122.714 119.300 0.148 0.000 2.712 24 C HA 0.679 5.140 4.460 0.000 0.000 0.308 24 C C 0.057 175.125 174.990 0.130 0.000 1.201 24 C CA -0.918 58.184 59.018 0.141 0.000 1.554 24 C CB 1.946 29.743 27.740 0.096 0.000 2.117 24 C HN 0.975 nan 8.230 nan 0.000 0.480 25 R N 1.874 122.443 120.500 0.115 0.000 2.297 25 R HA 0.764 5.104 4.340 0.000 0.000 0.308 25 R C -1.174 175.165 176.300 0.066 0.000 1.029 25 R CA -0.205 55.952 56.100 0.095 0.000 0.929 25 R CB 0.489 30.844 30.300 0.093 0.000 1.046 25 R HN 0.759 nan 8.270 nan 0.000 0.461 26 I N 2.718 123.319 120.570 0.051 0.000 2.693 26 I HA 0.313 4.484 4.170 0.000 0.000 0.303 26 I C -0.541 175.584 176.117 0.014 0.000 1.025 26 I CA -0.787 60.533 61.300 0.034 0.000 1.086 26 I CB 2.291 40.314 38.000 0.037 0.000 1.268 26 I HN 0.630 nan 8.210 nan 0.000 0.440 27 E N 4.121 124.332 120.200 0.018 0.000 2.260 27 E HA 0.683 5.034 4.350 0.000 0.000 0.266 27 E C -1.308 175.314 176.600 0.037 0.000 0.887 27 E CA -0.562 55.847 56.400 0.015 0.000 0.777 27 E CB 2.390 32.103 29.700 0.021 0.000 1.205 27 E HN 0.649 nan 8.360 nan 0.000 0.414 28 A N 1.842 124.692 122.820 0.051 0.000 2.483 28 A HA 0.976 5.296 4.320 0.000 0.000 0.286 28 A C -1.298 176.410 177.584 0.208 0.000 1.207 28 A CA -0.422 51.690 52.037 0.125 0.000 0.764 28 A CB 1.614 20.708 19.000 0.157 0.000 1.341 28 A HN 0.589 nan 8.150 nan 0.000 0.428 29 A N -0.555 122.417 122.820 0.252 0.000 2.435 29 A HA 0.824 5.144 4.320 0.000 0.000 0.296 29 A C -0.067 177.624 177.584 0.179 0.000 1.147 29 A CA -0.039 52.135 52.037 0.227 0.000 0.775 29 A CB 1.162 20.227 19.000 0.109 0.000 1.340 29 A HN 1.643 nan 8.150 nan 0.000 0.427 30 S N -0.653 115.040 115.700 -0.010 0.000 2.508 30 S HA 0.462 4.933 4.470 0.000 0.000 0.284 30 S C 0.042 174.540 174.600 -0.170 0.000 1.192 30 S CA -0.209 57.806 58.200 -0.309 0.000 1.070 30 S CB 0.456 63.459 63.200 -0.328 0.000 1.004 30 S HN 0.609 nan 8.310 nan 0.000 0.493 31 T N 5.164 119.597 114.554 -0.201 0.000 3.591 31 T HA 0.347 4.697 4.350 0.000 0.000 0.232 31 T C 0.171 174.800 174.700 -0.118 0.000 1.116 31 T CA -0.168 61.864 62.100 -0.113 0.000 1.063 31 T CB -0.475 68.342 68.868 -0.085 0.000 1.227 31 T HN 0.740 nan 8.240 nan 0.000 0.685 32 T N -0.025 114.463 114.554 -0.109 0.000 3.062 32 T HA 0.108 4.458 4.350 0.000 0.000 0.112 32 T C -0.671 173.994 174.700 -0.059 0.000 0.674 32 T CA -0.739 61.304 62.100 -0.095 0.000 0.765 32 T CB 0.191 68.980 68.868 -0.131 0.000 1.660 32 T HN 0.134 nan 8.240 nan 0.000 0.277 33 Q N 2.508 122.284 119.800 -0.039 0.000 2.337 33 Q HA 0.233 4.574 4.340 0.000 0.000 0.270 33 Q C -0.115 175.897 176.000 0.020 0.000 1.002 33 Q CA 0.274 56.083 55.803 0.011 0.000 0.888 33 Q CB 0.352 29.139 28.738 0.081 0.000 1.222 33 Q HN 0.376 nan 8.270 nan 0.000 0.400 34 D N 2.366 122.779 120.400 0.022 0.000 2.323 34 D HA -0.054 4.586 4.640 0.000 0.000 0.239 34 D C 0.369 176.692 176.300 0.040 0.000 1.129 34 D CA 0.513 54.528 54.000 0.024 0.000 0.865 34 D CB 0.487 41.297 40.800 0.017 0.000 0.913 34 D HN 0.586 nan 8.370 nan 0.000 0.517 35 Q N -0.425 119.411 119.800 0.059 0.000 2.387 35 Q HA 0.067 4.407 4.340 0.000 0.000 0.212 35 Q C 1.015 177.059 176.000 0.073 0.000 0.925 35 Q CA 0.102 55.944 55.803 0.064 0.000 0.901 35 Q CB 0.440 29.228 28.738 0.082 0.000 1.020 35 Q HN 0.118 nan 8.270 nan 0.000 0.545 36 C N 3.754 123.121 119.300 0.110 0.000 2.663 36 C HA 0.134 4.594 4.460 0.000 0.000 0.379 36 C C 0.026 175.130 174.990 0.190 0.000 1.255 36 C CA -0.091 59.019 59.018 0.153 0.000 1.503 36 C CB -1.592 26.282 27.740 0.223 0.000 2.187 36 C HN 0.163 nan 8.230 nan 0.000 0.580 37 K N 3.836 124.320 120.400 0.140 0.000 2.166 37 K HA 0.804 5.125 4.320 0.000 0.000 0.245 37 K C -0.883 175.784 176.600 0.111 0.000 0.967 37 K CA -0.742 55.626 56.287 0.136 0.000 0.863 37 K CB 1.602 34.133 32.500 0.052 0.000 1.107 37 K HN 0.469 nan 8.250 nan 0.000 0.436 38 L N 0.014 121.275 121.223 0.063 0.000 2.445 38 L HA 0.481 4.821 4.340 0.000 0.000 0.262 38 L C -1.534 175.283 176.870 -0.089 0.000 0.974 38 L CA 0.087 54.870 54.840 -0.095 0.000 0.822 38 L CB 2.633 44.487 42.059 -0.342 0.000 1.339 38 L HN 0.611 nan 8.230 nan 0.000 0.409 39 T N 5.363 119.850 114.554 -0.110 0.000 2.965 39 T HA 0.664 5.014 4.350 0.000 0.000 0.306 39 T C -1.570 173.101 174.700 -0.048 0.000 0.991 39 T CA -0.177 61.889 62.100 -0.056 0.000 1.001 39 T CB 0.971 69.819 68.868 -0.033 0.000 0.984 39 T HN 0.544 nan 8.240 nan 0.000 0.446 40 L N 3.020 124.223 121.223 -0.033 0.000 2.493 40 L HA 0.558 4.898 4.340 0.000 0.000 0.265 40 L C -1.136 175.754 176.870 0.032 0.000 0.954 40 L CA -0.451 54.385 54.840 -0.007 0.000 0.844 40 L CB 1.778 43.783 42.059 -0.090 0.000 1.302 40 L HN 0.436 nan 8.230 nan 0.000 0.405 41 D N 4.843 125.294 120.400 0.086 0.000 2.362 41 D HA 0.460 5.100 4.640 0.000 0.000 0.242 41 D C -0.458 175.898 176.300 0.093 0.000 1.132 41 D CA 0.600 54.667 54.000 0.110 0.000 0.907 41 D CB 1.703 42.590 40.800 0.146 0.000 1.195 41 D HN 0.473 nan 8.370 nan 0.000 0.429 42 I N 1.586 122.240 120.570 0.140 0.000 2.710 42 I HA -0.017 4.154 4.170 0.000 0.000 0.290 42 I C -0.221 176.065 176.117 0.281 0.000 1.318 42 I CA -0.708 60.735 61.300 0.238 0.000 1.045 42 I CB 2.293 40.445 38.000 0.253 0.000 1.307 42 I HN 0.182 nan 8.210 nan 0.000 0.424 43 N N 6.149 125.051 118.700 0.337 0.000 2.399 43 N HA 0.012 4.752 4.740 0.000 0.000 0.284 43 N C 0.056 175.640 175.510 0.123 0.000 1.283 43 N CA 0.243 53.379 53.050 0.142 0.000 0.972 43 N CB 0.813 39.307 38.487 0.012 0.000 1.328 43 N HN 0.366 nan 8.380 nan 0.000 0.486 44 V N 3.639 123.612 119.914 0.098 0.000 3.273 44 V HA 0.036 4.156 4.120 0.000 0.000 0.379 44 V C 1.477 177.579 176.094 0.012 0.000 1.256 44 V CA 0.459 62.792 62.300 0.056 0.000 1.455 44 V CB -0.860 30.992 31.823 0.049 0.000 1.247 44 V HN 0.699 nan 8.190 nan 0.000 0.469 45 E N -0.145 120.055 120.200 0.001 0.000 2.489 45 E HA 0.161 4.511 4.350 0.000 0.000 0.208 45 E C 1.568 178.154 176.600 -0.024 0.000 0.814 45 E CA 0.028 56.420 56.400 -0.014 0.000 1.348 45 E CB 0.487 30.178 29.700 -0.015 0.000 1.334 45 E HN 0.576 nan 8.360 nan 0.000 0.672 46 L N 0.229 121.427 121.223 -0.042 0.000 2.513 46 L HA 0.330 4.670 4.340 0.000 0.000 0.222 46 L C 0.223 177.106 176.870 0.022 0.000 1.096 46 L CA 0.090 54.897 54.840 -0.054 0.000 0.857 46 L CB 0.561 42.534 42.059 -0.143 0.000 1.026 46 L HN 0.050 nan 8.230 nan 0.000 0.469 47 F N 1.590 121.448 119.950 -0.153 0.000 3.065 47 F HA 0.497 5.024 4.527 0.000 0.000 0.383 47 F C -2.806 173.004 175.800 0.016 0.000 1.259 47 F CA -2.272 55.686 58.000 -0.071 0.000 1.217 47 F CB 0.664 39.602 39.000 -0.103 0.000 2.042 47 F HN -0.235 nan 8.300 nan 0.000 0.641 48 P HA 0.256 nan 4.420 nan 0.000 0.269 48 P C -1.188 175.831 177.300 -0.469 0.000 1.211 48 P CA 0.046 62.983 63.100 -0.272 0.000 0.781 48 P CB 1.061 32.657 31.700 -0.174 0.000 0.877 49 V N 0.734 120.501 119.914 -0.245 0.000 2.752 49 V HA 0.609 4.729 4.120 0.000 0.000 0.302 49 V C -0.352 175.693 176.094 -0.083 0.000 1.133 49 V CA -0.680 61.502 62.300 -0.197 0.000 0.919 49 V CB 1.803 33.561 31.823 -0.109 0.000 1.026 49 V HN 0.700 nan 8.190 nan 0.000 0.429 50 A N 3.170 125.951 122.820 -0.065 0.000 2.330 50 A HA 0.983 5.303 4.320 0.000 0.000 0.329 50 A C 0.364 177.945 177.584 -0.006 0.000 1.135 50 A CA -0.157 51.863 52.037 -0.029 0.000 0.817 50 A CB 1.466 20.448 19.000 -0.030 0.000 1.269 50 A HN 1.814 nan 8.150 nan 0.000 0.469 51 A N 0.987 123.810 122.820 0.004 0.000 2.587 51 A HA 0.393 4.713 4.320 0.000 0.000 0.235 51 A C 0.412 178.008 177.584 0.020 0.000 1.044 51 A CA 0.921 52.967 52.037 0.016 0.000 0.754 51 A CB -0.658 18.351 19.000 0.014 0.000 0.968 51 A HN 1.205 nan 8.150 nan 0.000 0.509 52 Q N 0.921 120.740 119.800 0.032 0.000 2.397 52 Q HA -0.130 4.210 4.340 0.000 0.000 0.339 52 Q C -0.960 175.063 176.000 0.039 0.000 1.314 52 Q CA 1.078 56.903 55.803 0.037 0.000 0.927 52 Q CB -0.868 27.887 28.738 0.028 0.000 1.037 52 Q HN 0.885 nan 8.270 nan 0.000 0.305 53 D N -0.011 120.424 120.400 0.057 0.000 2.626 53 D HA 0.304 4.944 4.640 0.000 0.000 0.278 53 D C -0.434 175.921 176.300 0.091 0.000 1.211 53 D CA -0.288 53.750 54.000 0.063 0.000 0.903 53 D CB 1.526 42.361 40.800 0.058 0.000 1.408 53 D HN 0.299 nan 8.370 nan 0.000 0.454 54 S N 0.678 116.435 115.700 0.095 0.000 2.790 54 S HA 0.471 4.941 4.470 0.000 0.000 0.202 54 S C -0.013 174.678 174.600 0.151 0.000 1.383 54 S CA -0.714 57.552 58.200 0.109 0.000 1.026 54 S CB -0.489 62.756 63.200 0.074 0.000 1.253 54 S HN 0.250 nan 8.310 nan 0.000 0.489 55 L N 2.533 123.876 121.223 0.201 0.000 2.326 55 L HA 0.415 4.755 4.340 0.000 0.000 0.278 55 L C 0.181 177.213 176.870 0.270 0.000 1.092 55 L CA -0.301 54.680 54.840 0.236 0.000 0.810 55 L CB 1.199 43.393 42.059 0.225 0.000 1.153 55 L HN 0.450 nan 8.230 nan 0.000 0.439 56 T N 2.602 117.298 114.554 0.235 0.000 2.801 56 T HA 0.381 4.731 4.350 0.000 0.000 0.306 56 T C -0.083 174.774 174.700 0.262 0.000 1.020 56 T CA -0.426 61.824 62.100 0.251 0.000 0.948 56 T CB 1.175 70.155 68.868 0.186 0.000 0.962 56 T HN 0.154 nan 8.240 nan 0.000 0.465 57 V N 4.345 124.460 119.914 0.335 0.000 2.481 57 V HA 0.595 4.715 4.120 0.000 0.000 0.286 57 V C 0.489 176.756 176.094 0.289 0.000 1.042 57 V CA -0.292 62.151 62.300 0.239 0.000 0.928 57 V CB 1.572 33.496 31.823 0.167 0.000 0.986 57 V HN 0.977 nan 8.190 nan 0.000 0.462 58 T N 4.528 119.168 114.554 0.144 0.000 2.804 58 T HA 0.740 5.091 4.350 0.000 0.000 0.290 58 T C 0.043 174.790 174.700 0.078 0.000 1.099 58 T CA -0.368 61.816 62.100 0.140 0.000 1.011 58 T CB 2.140 71.009 68.868 0.002 0.000 1.291 58 T HN 0.390 nan 8.240 nan 0.000 0.523 59 I N -0.495 120.130 120.570 0.091 0.000 1.951 59 I HA 0.594 4.764 4.170 0.000 0.000 0.281 59 I C -0.441 175.718 176.117 0.070 0.000 0.388 59 I CA -0.676 60.658 61.300 0.056 0.000 3.305 59 I CB -0.074 37.953 38.000 0.045 0.000 1.543 59 I HN 0.911 nan 8.210 nan 0.000 0.547 60 A N 1.421 124.303 122.820 0.104 0.000 2.436 60 A HA -0.092 4.228 4.320 0.000 0.000 0.686 60 A C 0.068 177.713 177.584 0.101 0.000 0.139 60 A CA 0.344 52.433 52.037 0.086 0.000 0.026 60 A CB -1.248 17.775 19.000 0.037 0.000 3.974 60 A HN 1.023 nan 8.150 nan 0.000 0.548 61 S N 0.497 116.249 115.700 0.087 0.000 2.468 61 S HA 0.692 5.162 4.470 0.000 0.000 0.190 61 S C -0.126 174.450 174.600 -0.040 0.000 1.445 61 S CA 0.707 58.971 58.200 0.107 0.000 1.084 61 S CB -0.335 62.958 63.200 0.155 0.000 1.175 61 S HN 2.564 nan 8.310 nan 0.000 0.484 62 S N 1.393 116.923 115.700 -0.283 0.000 2.368 62 S HA 0.013 4.483 4.470 0.000 0.000 0.249 62 S C -0.507 173.853 174.600 -0.401 0.000 0.630 62 S CA -0.841 57.146 58.200 -0.354 0.000 0.773 62 S CB -1.504 61.613 63.200 -0.138 0.000 1.273 62 S HN 0.530 nan 8.310 nan 0.000 0.458 63 L N 2.845 123.683 121.223 -0.640 0.000 2.930 63 L HA 0.246 4.586 4.340 0.000 0.000 0.250 63 L C 1.305 178.051 176.870 -0.207 0.000 1.320 63 L CA -0.311 54.301 54.840 -0.381 0.000 1.163 63 L CB -0.973 40.847 42.059 -0.398 0.000 1.542 63 L HN 0.599 nan 8.230 nan 0.000 0.428 64 N N 0.249 118.850 118.700 -0.166 0.000 2.517 64 N HA 0.271 5.011 4.740 0.000 0.000 0.202 64 N C 0.733 176.209 175.510 -0.057 0.000 1.042 64 N CA 0.081 53.075 53.050 -0.092 0.000 0.952 64 N CB 0.506 38.948 38.487 -0.075 0.000 1.211 64 N HN 0.086 nan 8.380 nan 0.000 0.458 77 R N 1.163 121.726 120.500 0.106 0.000 1.141 77 R HA -0.107 4.233 4.340 0.000 0.000 0.417 77 R C 0.402 176.783 176.300 0.135 0.000 1.358 77 R CA 0.567 56.726 56.100 0.099 0.000 1.340 77 R CB -0.833 29.516 30.300 0.081 0.000 3.720 77 R HN 0.785 nan 8.270 nan 0.000 0.490 78 S N 1.780 117.554 115.700 0.123 0.000 2.542 78 S HA -0.026 4.444 4.470 0.000 0.000 0.287 78 S C 0.053 174.788 174.600 0.225 0.000 1.315 78 S CA 0.000 58.300 58.200 0.166 0.000 1.037 78 S CB 0.484 63.758 63.200 0.123 0.000 0.822 78 S HN 0.531 nan 8.310 nan 0.000 0.513 79 W N 3.191 124.530 121.300 0.064 0.000 2.331 79 W HA 0.467 5.127 4.660 -0.000 0.000 0.306 79 W C 0.015 176.568 176.519 0.056 0.000 1.162 79 W CA -0.999 56.390 57.345 0.074 0.000 1.232 79 W CB 0.589 30.103 29.460 0.091 0.000 1.235 79 W HN 0.634 nan 8.180 nan 0.000 0.479 80 R N 6.756 126.921 120.500 -0.559 0.000 2.404 80 R HA 0.306 4.646 4.340 0.000 0.000 0.291 80 R C -1.592 174.054 176.300 -1.090 0.000 1.025 80 R CA -1.329 54.384 56.100 -0.644 0.000 0.991 80 R CB 0.736 30.847 30.300 -0.315 0.000 1.053 80 R HN 0.371 nan 8.270 nan 0.000 0.479 81 P HA -0.042 nan 4.420 nan 0.000 0.286 81 P C -1.637 175.469 177.300 -0.324 0.000 1.394 81 P CA -0.069 62.659 63.100 -0.620 0.000 0.763 81 P CB -0.400 31.105 31.700 -0.323 0.000 1.632 82 P HA 0.011 nan 4.420 nan 0.000 0.223 82 P C 0.463 177.711 177.300 -0.087 0.000 1.128 82 P CA 0.653 63.699 63.100 -0.090 0.000 0.664 82 P CB -0.162 31.512 31.700 -0.043 0.000 0.973 83 Q N -1.662 118.102 119.800 -0.059 0.000 2.451 83 Q HA -0.266 4.075 4.340 0.000 0.000 0.176 83 Q C 1.529 177.507 176.000 -0.038 0.000 2.730 83 Q CA 1.527 57.300 55.803 -0.049 0.000 0.574 83 Q CB -2.483 26.218 28.738 -0.063 0.000 0.548 83 Q HN 0.496 nan 8.270 nan 0.000 0.607 84 A N 0.989 123.783 122.820 -0.043 0.000 2.253 84 A HA 0.190 4.510 4.320 0.000 0.000 0.203 84 A C 1.752 179.327 177.584 -0.014 0.000 1.272 84 A CA 1.286 53.306 52.037 -0.029 0.000 0.847 84 A CB -0.891 18.091 19.000 -0.030 0.000 0.772 84 A HN 0.621 nan 8.150 nan 0.000 0.494 85 G N -0.852 107.940 108.800 -0.013 0.000 2.479 85 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 85 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 85 G C 0.990 175.888 174.900 -0.004 0.000 1.115 85 G CA 1.151 46.248 45.100 -0.005 0.000 0.757 85 G HN 0.502 nan 8.290 nan 0.000 0.560 86 D N -1.279 119.117 120.400 -0.008 0.000 2.540 86 D HA 0.178 4.818 4.640 0.000 0.000 0.229 86 D C 1.046 177.340 176.300 -0.009 0.000 1.250 86 D CA -0.249 53.747 54.000 -0.007 0.000 0.817 86 D CB 0.808 41.603 40.800 -0.008 0.000 1.060 86 D HN 0.189 nan 8.370 nan 0.000 0.508 87 R N 0.038 120.531 120.500 -0.012 0.000 2.602 87 R HA 0.396 4.736 4.340 0.000 0.000 0.237 87 R C 0.639 176.933 176.300 -0.010 0.000 1.219 87 R CA -0.540 55.551 56.100 -0.015 0.000 1.121 87 R CB 0.847 31.134 30.300 -0.023 0.000 1.408 87 R HN -0.028 nan 8.270 nan 0.000 0.559 88 S N 0.245 115.937 115.700 -0.013 0.000 2.550 88 S HA 0.064 4.534 4.470 0.000 0.000 0.285 88 S C 0.049 174.646 174.600 -0.005 0.000 1.326 88 S CA -0.053 58.140 58.200 -0.011 0.000 1.037 88 S CB 0.151 63.339 63.200 -0.021 0.000 0.838 88 S HN 0.420 nan 8.310 nan 0.000 0.519 89 L N 0.772 121.997 121.223 0.004 0.000 2.409 89 L HA 0.342 4.682 4.340 0.000 0.000 0.262 89 L C 0.535 177.429 176.870 0.039 0.000 1.346 89 L CA -0.472 54.380 54.840 0.021 0.000 0.848 89 L CB 0.600 42.676 42.059 0.028 0.000 1.006 89 L HN 0.906 nan 8.230 nan 0.000 0.505 90 A N 0.138 122.972 122.820 0.023 0.000 2.236 90 A HA -0.040 4.280 4.320 0.000 0.000 0.214 90 A C 1.183 178.846 177.584 0.132 0.000 1.287 90 A CA 0.616 52.685 52.037 0.054 0.000 0.909 90 A CB -0.531 18.454 19.000 -0.025 0.000 0.839 90 A HN 0.715 nan 8.150 nan 0.000 0.486 91 D N -0.654 119.829 120.400 0.138 0.000 2.538 91 D HA -0.024 4.616 4.640 0.000 0.000 0.234 91 D C -0.504 175.954 176.300 0.263 0.000 1.191 91 D CA -0.235 53.884 54.000 0.197 0.000 0.828 91 D CB -0.210 40.663 40.800 0.122 0.000 0.981 91 D HN 0.195 nan 8.370 nan 0.000 0.490 92 D N 0.457 121.033 120.400 0.292 0.000 2.403 92 D HA -0.023 4.617 4.640 0.000 0.000 0.260 92 D C -0.305 175.885 176.300 -0.183 0.000 1.243 92 D CA 0.447 54.455 54.000 0.014 0.000 0.918 92 D CB -0.013 40.707 40.800 -0.134 0.000 0.939 92 D HN 0.398 nan 8.370 nan 0.000 0.507 93 Y N -0.830 119.475 120.300 0.008 0.000 3.123 93 Y HA 0.286 4.836 4.550 0.000 0.000 0.305 93 Y C 1.210 177.109 175.900 -0.002 0.000 1.560 93 Y CA -1.132 56.968 58.100 0.000 0.000 1.048 93 Y CB 0.672 39.120 38.460 -0.020 0.000 1.380 93 Y HN -0.298 nan 8.280 nan 0.000 0.618 94 D N -1.444 119.048 120.400 0.152 0.000 2.520 94 D HA 0.074 4.715 4.640 0.000 0.000 0.223 94 D C -1.186 175.064 176.300 -0.083 0.000 1.186 94 D CA 0.510 54.542 54.000 0.053 0.000 0.821 94 D CB 1.176 42.057 40.800 0.135 0.000 1.072 94 D HN 0.431 nan 8.370 nan 0.000 0.518 95 Y N 1.196 121.309 120.300 -0.312 0.000 2.323 95 Y HA 0.343 4.893 4.550 0.000 0.000 0.322 95 Y C -1.833 173.905 175.900 -0.270 0.000 1.133 95 Y CA -0.739 57.129 58.100 -0.385 0.000 1.093 95 Y CB 1.449 39.422 38.460 -0.811 0.000 1.203 95 Y HN -0.376 nan 8.280 nan 0.000 0.427 96 V N 7.186 127.237 119.914 0.228 0.000 2.447 96 V HA 0.445 4.565 4.120 0.000 0.000 0.292 96 V C -0.235 175.906 176.094 0.078 0.000 1.021 96 V CA -0.499 61.840 62.300 0.065 0.000 0.850 96 V CB 1.339 33.200 31.823 0.064 0.000 1.005 96 V HN 0.831 nan 8.190 nan 0.000 0.426 97 M N 3.584 123.118 119.600 -0.109 0.000 2.792 97 M HA 0.689 5.169 4.480 0.000 0.000 0.294 97 M C -1.212 175.091 176.300 0.006 0.000 1.215 97 M CA -0.907 54.299 55.300 -0.157 0.000 0.883 97 M CB 2.189 34.386 32.600 -0.672 0.000 1.620 97 M HN 0.642 nan 8.290 nan 0.000 0.511 98 Y N -0.118 120.193 120.300 0.018 0.000 2.348 98 Y HA 0.645 5.195 4.550 0.000 0.000 0.321 98 Y C -1.137 174.954 175.900 0.319 0.000 1.163 98 Y CA -0.987 57.130 58.100 0.029 0.000 1.070 98 Y CB 1.198 39.387 38.460 -0.452 0.000 1.250 98 Y HN 0.720 nan 8.280 nan 0.000 0.425 99 G N 2.344 111.370 108.800 0.376 0.000 2.947 99 G HA2 0.650 4.610 3.960 0.000 0.000 0.293 99 G HA3 0.650 4.610 3.960 0.000 0.000 0.293 99 G C -1.410 173.332 174.900 -0.263 0.000 1.243 99 G CA -0.728 44.212 45.100 -0.268 0.000 0.802 99 G HN 0.544 nan 8.290 nan 0.000 0.560 100 T N -0.338 114.004 114.554 -0.354 0.000 2.916 100 T HA 0.726 5.076 4.350 0.000 0.000 0.292 100 T C -0.468 173.962 174.700 -0.450 0.000 1.064 100 T CA 0.036 61.973 62.100 -0.273 0.000 1.011 100 T CB 1.783 70.527 68.868 -0.206 0.000 1.152 100 T HN 1.115 nan 8.240 nan 0.000 0.510 101 A N 0.739 123.228 122.820 -0.551 0.000 2.330 101 A HA 0.708 5.029 4.320 0.000 0.000 0.327 101 A C 0.078 177.598 177.584 -0.106 0.000 1.155 101 A CA -0.829 50.762 52.037 -0.742 0.000 0.803 101 A CB 0.409 18.659 19.000 -1.250 0.000 1.208 101 A HN 1.047 nan 8.150 nan 0.000 0.477 102 Y N 1.340 121.508 120.300 -0.221 0.000 2.382 102 Y HA 0.453 5.003 4.550 0.000 0.000 0.292 102 Y C 0.918 176.834 175.900 0.028 0.000 1.151 102 Y CA -0.013 58.030 58.100 -0.095 0.000 1.198 102 Y CB 0.116 38.499 38.460 -0.129 0.000 1.195 102 Y HN 0.470 nan 8.280 nan 0.000 0.530 103 K N 0.211 120.542 120.400 -0.115 0.000 2.328 103 K HA 0.393 4.713 4.320 0.000 0.000 0.246 103 K C -2.099 174.607 176.600 0.176 0.000 0.955 103 K CA -0.991 55.341 56.287 0.074 0.000 0.817 103 K CB 1.455 33.919 32.500 -0.059 0.000 1.208 103 K HN 0.024 nan 8.250 nan 0.000 0.432 104 F N 2.290 122.231 119.950 -0.014 0.000 2.371 104 F HA 0.239 4.766 4.527 0.000 0.000 0.343 104 F C 0.332 176.142 175.800 0.016 0.000 1.150 104 F CA -0.649 57.349 58.000 -0.005 0.000 1.220 104 F CB 0.879 39.868 39.000 -0.019 0.000 1.475 104 F HN 0.521 nan 8.300 nan 0.000 0.521 105 E N 1.504 121.796 120.200 0.153 0.000 2.390 105 E HA 0.088 4.438 4.350 0.000 0.000 0.261 105 E C -0.387 176.253 176.600 0.067 0.000 1.076 105 E CA -0.130 56.345 56.400 0.125 0.000 0.905 105 E CB 0.742 30.560 29.700 0.196 0.000 0.984 105 E HN 0.439 nan 8.360 nan 0.000 0.427 106 E N 3.105 123.340 120.200 0.058 0.000 2.267 106 E HA 0.151 4.501 4.350 0.000 0.000 0.241 106 E C -0.812 175.803 176.600 0.024 0.000 0.950 106 E CA -0.398 56.024 56.400 0.036 0.000 0.776 106 E CB 1.150 30.874 29.700 0.039 0.000 1.207 106 E HN 0.313 nan 8.360 nan 0.000 0.436 107 V N 3.668 123.586 119.914 0.008 0.000 1.909 107 V HA -0.084 4.036 4.120 0.000 0.000 0.253 107 V C 0.341 176.439 176.094 0.007 0.000 1.734 107 V CA 0.217 62.520 62.300 0.004 0.000 1.661 107 V CB -2.228 29.586 31.823 -0.016 0.000 1.552 107 V HN 0.843 nan 8.190 nan 0.000 0.506 108 S N 1.173 116.881 115.700 0.013 0.000 3.639 108 S HA -0.259 4.211 4.470 0.000 0.000 0.692 108 S C 0.477 175.085 174.600 0.013 0.000 2.071 108 S CA 0.712 58.920 58.200 0.014 0.000 2.168 108 S CB -0.592 62.616 63.200 0.013 0.000 0.330 108 S HN 0.890 nan 8.310 nan 0.000 1.393 109 K N 0.367 120.776 120.400 0.014 0.000 1.931 109 K HA -0.279 4.041 4.320 0.000 0.000 0.126 109 K C -0.075 176.536 176.600 0.018 0.000 1.372 109 K CA 1.919 58.215 56.287 0.016 0.000 0.483 109 K CB -1.501 31.009 32.500 0.016 0.000 0.562 109 K HN 1.133 nan 8.250 nan 0.000 0.923 110 D N 1.531 121.943 120.400 0.020 0.000 3.088 110 D HA 0.283 4.923 4.640 0.000 0.000 0.310 110 D C -0.629 175.682 176.300 0.019 0.000 1.351 110 D CA -0.017 53.998 54.000 0.024 0.000 0.921 110 D CB -0.192 40.627 40.800 0.031 0.000 1.045 110 D HN 0.251 nan 8.370 nan 0.000 0.504 111 L N 1.060 122.289 121.223 0.009 0.000 2.377 111 L HA 0.472 4.812 4.340 0.000 0.000 0.270 111 L C -0.330 176.528 176.870 -0.020 0.000 0.991 111 L CA -0.634 54.201 54.840 -0.008 0.000 0.851 111 L CB 1.969 44.024 42.059 -0.007 0.000 1.218 111 L HN 0.021 nan 8.230 nan 0.000 0.420 112 I N 2.943 123.490 120.570 -0.040 0.000 2.354 112 I HA 0.652 4.822 4.170 0.000 0.000 0.292 112 I C 0.068 176.111 176.117 -0.123 0.000 0.989 112 I CA -0.368 60.904 61.300 -0.047 0.000 1.188 112 I CB 1.944 39.939 38.000 -0.008 0.000 1.342 112 I HN 0.603 nan 8.210 nan 0.000 0.457 113 A N 6.467 129.196 122.820 -0.153 0.000 2.371 113 A HA 0.816 5.136 4.320 0.000 0.000 0.311 113 A C -0.766 176.597 177.584 -0.367 0.000 1.068 113 A CA -0.559 51.314 52.037 -0.273 0.000 0.744 113 A CB 1.698 20.524 19.000 -0.290 0.000 1.239 113 A HN 0.537 nan 8.150 nan 0.000 0.435 114 V N -0.308 119.318 119.914 -0.480 0.000 2.628 114 V HA 0.790 4.910 4.120 0.000 0.000 0.306 114 V C -1.143 174.675 176.094 -0.461 0.000 1.045 114 V CA -0.942 61.027 62.300 -0.552 0.000 0.905 114 V CB 0.915 32.271 31.823 -0.779 0.000 0.997 114 V HN 0.693 nan 8.190 nan 0.000 0.436 115 Y N 2.875 122.896 120.300 -0.465 0.000 2.387 115 Y HA 0.763 5.313 4.550 0.000 0.000 0.330 115 Y C -0.378 175.242 175.900 -0.467 0.000 1.133 115 Y CA -0.391 57.407 58.100 -0.503 0.000 1.152 115 Y CB 1.598 39.482 38.460 -0.960 0.000 1.215 115 Y HN 0.691 nan 8.280 nan 0.000 0.466 116 Y N 0.017 120.213 120.300 -0.173 0.000 2.570 116 Y HA 0.604 5.154 4.550 0.000 0.000 0.345 116 Y C -0.355 175.530 175.900 -0.024 0.000 1.014 116 Y CA -1.099 56.910 58.100 -0.152 0.000 1.063 116 Y CB 2.540 40.823 38.460 -0.295 0.000 1.272 116 Y HN 0.471 nan 8.280 nan 0.000 0.477 117 S N 1.751 117.310 115.700 -0.235 0.000 2.668 117 S HA 0.555 5.025 4.470 0.000 0.000 0.277 117 S C -1.865 172.373 174.600 -0.603 0.000 1.170 117 S CA -0.534 57.494 58.200 -0.285 0.000 0.994 117 S CB -0.009 63.056 63.200 -0.225 0.000 1.051 117 S HN 0.420 nan 8.310 nan 0.000 0.484 118 F N 3.281 123.239 119.950 0.014 0.000 2.318 118 F HA 0.439 4.966 4.527 0.000 0.000 0.356 118 F C 1.470 177.218 175.800 -0.086 0.000 1.109 118 F CA -0.340 57.631 58.000 -0.049 0.000 1.234 118 F CB 0.796 39.789 39.000 -0.011 0.000 1.545 118 F HN 0.897 nan 8.300 nan 0.000 0.534 119 G N 1.222 109.977 108.800 -0.075 0.000 2.421 119 G HA2 0.023 3.983 3.960 0.000 0.000 0.300 119 G HA3 0.023 3.983 3.960 0.000 0.000 0.300 119 G C 1.083 175.952 174.900 -0.051 0.000 0.974 119 G CA 0.682 45.729 45.100 -0.089 0.000 1.062 119 G HN 1.506 nan 8.290 nan 0.000 0.514 120 G N -1.903 106.868 108.800 -0.048 0.000 2.284 120 G HA2 -0.138 3.823 3.960 0.000 0.000 0.201 120 G HA3 -0.138 3.823 3.960 0.000 0.000 0.201 120 G C 0.276 175.199 174.900 0.037 0.000 0.998 120 G CA -0.021 45.064 45.100 -0.025 0.000 0.651 120 G HN 1.185 nan 8.290 nan 0.000 0.489 121 L N 2.379 123.669 121.223 0.113 0.000 2.276 121 L HA 0.600 4.940 4.340 0.000 0.000 0.286 121 L C 0.719 177.745 176.870 0.260 0.000 1.024 121 L CA -0.730 54.231 54.840 0.201 0.000 0.826 121 L CB 1.219 43.434 42.059 0.260 0.000 1.211 121 L HN 0.060 nan 8.230 nan 0.000 0.422 122 L N 3.698 125.043 121.223 0.204 0.000 2.469 122 L HA 0.628 4.969 4.340 0.000 0.000 0.253 122 L C -0.012 177.004 176.870 0.243 0.000 1.143 122 L CA -0.390 54.585 54.840 0.225 0.000 0.804 122 L CB 1.425 43.621 42.059 0.228 0.000 1.214 122 L HN 0.636 nan 8.230 nan 0.000 0.476 123 M N 0.981 120.715 119.600 0.223 0.000 2.562 123 M HA 0.430 4.910 4.480 0.000 0.000 0.281 123 M C -1.937 174.372 176.300 0.015 0.000 1.195 123 M CA -0.595 54.781 55.300 0.128 0.000 0.888 123 M CB 2.784 35.489 32.600 0.174 0.000 1.731 123 M HN 0.614 nan 8.290 nan 0.000 0.493 124 R N 3.039 123.466 120.500 -0.122 0.000 2.564 124 R HA 0.739 5.079 4.340 0.000 0.000 0.284 124 R C -2.453 173.666 176.300 -0.302 0.000 1.031 124 R CA -0.638 55.268 56.100 -0.324 0.000 0.904 124 R CB 2.157 32.246 30.300 -0.351 0.000 1.199 124 R HN 0.701 nan 8.270 nan 0.000 0.443 125 L N 2.301 123.304 121.223 -0.366 0.000 2.381 125 L HA 0.542 4.882 4.340 0.000 0.000 0.268 125 L C -1.152 175.550 176.870 -0.280 0.000 0.997 125 L CA -0.252 54.404 54.840 -0.306 0.000 0.818 125 L CB 2.104 43.923 42.059 -0.399 0.000 1.310 125 L HN 0.723 nan 8.230 nan 0.000 0.416 126 E N 2.012 122.109 120.200 -0.172 0.000 2.275 126 E HA 0.705 5.055 4.350 0.000 0.000 0.270 126 E C -0.633 175.914 176.600 -0.087 0.000 0.882 126 E CA -0.014 56.303 56.400 -0.138 0.000 0.758 126 E CB 1.859 31.501 29.700 -0.098 0.000 1.195 126 E HN 0.824 nan 8.360 nan 0.000 0.419 127 G N 2.619 111.350 108.800 -0.114 0.000 2.600 127 G HA2 0.031 3.991 3.960 0.000 0.000 0.072 127 G HA3 0.031 3.991 3.960 0.000 0.000 0.072 127 G C -0.306 174.523 174.900 -0.118 0.000 1.051 127 G CA 0.263 45.304 45.100 -0.098 0.000 1.230 127 G HN 0.511 nan 8.290 nan 0.000 0.547 128 N N -1.395 117.165 118.700 -0.234 0.000 2.180 128 N HA -0.059 4.681 4.740 0.000 0.000 0.221 128 N C 0.354 175.833 175.510 -0.052 0.000 1.456 128 N CA 0.740 53.724 53.050 -0.110 0.000 1.302 128 N CB -0.108 38.385 38.487 0.011 0.000 1.068 128 N HN 0.611 nan 8.380 nan 0.000 0.681 129 Y N 0.475 120.819 120.300 0.073 0.000 2.555 129 Y HA 0.548 5.098 4.550 0.000 0.000 0.259 129 Y C 0.480 176.438 175.900 0.096 0.000 1.179 129 Y CA -0.465 57.681 58.100 0.076 0.000 1.230 129 Y CB -0.083 38.417 38.460 0.068 0.000 1.146 129 Y HN -0.134 nan 8.280 nan 0.000 0.526 130 R N 0.661 121.160 120.500 -0.001 0.000 3.351 130 R HA 0.211 4.551 4.340 0.000 0.000 0.296 130 R C 0.625 176.986 176.300 0.102 0.000 1.427 130 R CA -0.143 56.017 56.100 0.101 0.000 1.257 130 R CB -0.891 29.437 30.300 0.046 0.000 1.378 130 R HN 0.291 nan 8.270 nan 0.000 0.610 131 N N 0.611 119.375 118.700 0.107 0.000 2.104 131 N HA -0.125 4.615 4.740 0.000 0.000 0.190 131 N C 0.742 176.310 175.510 0.098 0.000 1.024 131 N CA 1.294 54.402 53.050 0.096 0.000 0.853 131 N CB 0.196 38.735 38.487 0.086 0.000 1.008 131 N HN 0.337 nan 8.380 nan 0.000 0.424 132 L N 0.122 121.407 121.223 0.104 0.000 2.910 132 L HA 0.241 4.581 4.340 0.000 0.000 0.252 132 L C 1.006 177.940 176.870 0.107 0.000 1.195 132 L CA -0.146 54.750 54.840 0.093 0.000 1.003 132 L CB 0.232 42.337 42.059 0.077 0.000 1.328 132 L HN -0.008 nan 8.230 nan 0.000 0.540 133 N N -0.595 118.184 118.700 0.131 0.000 2.646 133 N HA 0.057 4.797 4.740 0.000 0.000 0.214 133 N C 0.540 176.141 175.510 0.153 0.000 1.042 133 N CA 0.249 53.387 53.050 0.147 0.000 0.925 133 N CB 0.391 38.991 38.487 0.189 0.000 1.383 133 N HN 0.106 nan 8.380 nan 0.000 0.439 134 N N 2.858 121.652 118.700 0.157 0.000 2.421 134 N HA 0.123 4.863 4.740 0.000 0.000 0.260 134 N C 0.203 175.869 175.510 0.261 0.000 1.173 134 N CA 0.078 53.236 53.050 0.181 0.000 0.960 134 N CB 0.244 38.800 38.487 0.116 0.000 1.273 134 N HN 0.193 nan 8.380 nan 0.000 0.497 135 L N 2.330 123.690 121.223 0.229 0.000 2.367 135 L HA -0.011 4.329 4.340 0.000 0.000 0.215 135 L C 1.638 178.690 176.870 0.302 0.000 1.197 135 L CA 0.444 55.403 54.840 0.199 0.000 0.836 135 L CB 0.339 42.491 42.059 0.155 0.000 1.242 135 L HN 0.387 nan 8.230 nan 0.000 0.553 136 K N -1.066 119.417 120.400 0.139 0.000 2.402 136 K HA 0.175 4.495 4.320 0.000 0.000 0.203 136 K C 0.141 176.785 176.600 0.074 0.000 1.077 136 K CA -0.149 56.169 56.287 0.051 0.000 1.051 136 K CB 0.750 33.028 32.500 -0.370 0.000 0.907 136 K HN 0.476 nan 8.250 nan 0.000 0.554 137 Q N 1.320 121.174 119.800 0.089 0.000 2.631 137 Q HA -0.029 4.311 4.340 0.000 0.000 0.210 137 Q C 1.095 177.151 176.000 0.093 0.000 1.094 137 Q CA 0.236 56.086 55.803 0.078 0.000 1.055 137 Q CB 0.633 29.426 28.738 0.092 0.000 1.261 137 Q HN 0.173 nan 8.270 nan 0.000 0.615 138 E N 0.927 121.180 120.200 0.088 0.000 2.006 138 E HA -0.172 4.178 4.350 0.000 0.000 0.192 138 E C -0.238 176.503 176.600 0.235 0.000 0.993 138 E CA 0.246 56.700 56.400 0.091 0.000 0.808 138 E CB 0.074 29.818 29.700 0.073 0.000 0.764 138 E HN 0.465 nan 8.360 nan 0.000 0.449 139 N N 0.773 119.652 118.700 0.297 0.000 2.138 139 N HA -0.052 4.688 4.740 0.000 0.000 0.271 139 N C -0.765 174.960 175.510 0.358 0.000 1.272 139 N CA 1.395 54.656 53.050 0.351 0.000 0.819 139 N CB 0.908 39.537 38.487 0.236 0.000 1.052 139 N HN 0.389 nan 8.380 nan 0.000 0.479 140 A N 2.963 126.022 122.820 0.400 0.000 1.794 140 A HA 0.138 4.458 4.320 0.000 0.000 0.248 140 A C -1.345 176.502 177.584 0.437 0.000 1.467 140 A CA -0.724 51.578 52.037 0.441 0.000 1.390 140 A CB -0.725 18.656 19.000 0.636 0.000 1.000 140 A HN 0.431 nan 8.150 nan 0.000 0.703 141 Y N 0.071 120.434 120.300 0.105 0.000 2.411 141 Y HA 0.499 5.049 4.550 0.000 0.000 0.333 141 Y C 0.480 176.393 175.900 0.020 0.000 1.186 141 Y CA -0.043 58.097 58.100 0.067 0.000 1.381 141 Y CB 0.723 39.131 38.460 -0.087 0.000 1.273 141 Y HN 0.618 nan 8.280 nan 0.000 0.546 142 L N 3.870 125.133 121.223 0.066 0.000 2.334 142 L HA 0.740 5.080 4.340 0.000 0.000 0.273 142 L C -1.512 175.206 176.870 -0.253 0.000 1.013 142 L CA -0.645 54.106 54.840 -0.149 0.000 0.816 142 L CB 1.306 43.148 42.059 -0.362 0.000 1.278 142 L HN 0.483 nan 8.230 nan 0.000 0.431 143 L N 4.691 125.722 121.223 -0.320 0.000 2.376 143 L HA 0.686 5.026 4.340 0.000 0.000 0.258 143 L C -0.952 175.733 176.870 -0.309 0.000 1.013 143 L CA -0.337 54.241 54.840 -0.437 0.000 0.822 143 L CB 1.964 43.455 42.059 -0.947 0.000 1.388 143 L HN 0.402 nan 8.230 nan 0.000 0.413 144 I N 1.051 121.510 120.570 -0.185 0.000 2.752 144 I HA 0.622 4.792 4.170 0.000 0.000 0.295 144 I C -1.038 175.146 176.117 0.112 0.000 1.219 144 I CA -0.666 60.595 61.300 -0.065 0.000 1.030 144 I CB 2.547 40.348 38.000 -0.332 0.000 1.259 144 I HN 0.718 nan 8.210 nan 0.000 0.423 145 R N 4.479 125.103 120.500 0.206 0.000 2.725 145 R HA 0.895 5.235 4.340 0.000 0.000 0.277 145 R C -0.844 175.575 176.300 0.198 0.000 0.987 145 R CA -0.858 55.350 56.100 0.180 0.000 0.901 145 R CB 2.246 32.587 30.300 0.069 0.000 1.207 145 R HN 0.680 nan 8.270 nan 0.000 0.463 146 R N 0.000 120.621 120.500 0.201 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.209 56.100 0.182 0.000 0.921 146 R CB 0.000 30.369 30.300 0.115 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535