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 1kao_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREYKVVVLG SGGVGKSALT VQFVTGTFIE KYDPTIEDFY RKEIEVDSSP DATA SEQUENCE SVLEILDTAG TEQFASMRDL YIKNGQGFIL VYSLVNQQSF QDIKPMRDQI DATA SEQUENCE IRVKRYEKVP VILVGNKVDL ESEREVSSSE GRALAEEWGC PFMETSAKSK DATA SEQUENCE TMVDELFAEI VRQMNYA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.611 32.600 0.017 0.000 1.302 2 R N 1.972 122.471 120.500 -0.002 0.000 2.351 2 R HA 0.286 4.668 4.340 0.071 0.000 0.318 2 R C -0.129 176.115 176.300 -0.093 0.000 1.055 2 R CA 0.021 56.067 56.100 -0.090 0.000 0.968 2 R CB 0.670 30.924 30.300 -0.077 0.000 0.974 2 R HN 0.436 nan 8.270 nan 0.000 0.439 3 E N 2.891 122.986 120.200 -0.175 0.000 2.191 3 E HA 0.217 4.610 4.350 0.071 0.000 0.278 3 E C -1.050 175.425 176.600 -0.207 0.000 0.972 3 E CA -0.609 55.749 56.400 -0.071 0.000 0.804 3 E CB 1.548 31.229 29.700 -0.033 0.000 1.110 3 E HN 0.369 nan 8.360 nan 0.000 0.394 4 Y N 1.041 121.366 120.300 0.042 0.000 2.376 4 Y HA 0.278 4.872 4.550 0.073 0.000 0.340 4 Y C 0.025 175.944 175.900 0.031 0.000 0.965 4 Y CA -0.839 57.279 58.100 0.031 0.000 1.078 4 Y CB 1.616 40.098 38.460 0.036 0.000 1.193 4 Y HN 0.131 nan 8.280 nan 0.000 0.452 5 K N 3.359 123.834 120.400 0.124 0.000 2.281 5 K HA 0.577 4.940 4.320 0.071 0.000 0.272 5 K C -1.153 175.445 176.600 -0.003 0.000 1.048 5 K CA -0.551 55.784 56.287 0.080 0.000 0.898 5 K CB 1.457 33.994 32.500 0.061 0.000 1.128 5 K HN 0.338 nan 8.250 nan 0.000 0.460 6 V N 3.595 123.520 119.914 0.018 0.000 2.513 6 V HA 0.383 4.546 4.120 0.071 0.000 0.299 6 V C -0.314 175.735 176.094 -0.075 0.000 1.035 6 V CA -0.906 61.357 62.300 -0.062 0.000 0.889 6 V CB 1.993 33.851 31.823 0.058 0.000 0.988 6 V HN 0.410 nan 8.190 nan 0.000 0.440 7 V N 4.792 124.603 119.914 -0.172 0.000 2.604 7 V HA 0.511 4.674 4.120 0.071 0.000 0.305 7 V C -0.428 175.679 176.094 0.022 0.000 1.043 7 V CA -0.650 61.606 62.300 -0.073 0.000 0.888 7 V CB 2.206 34.025 31.823 -0.007 0.000 0.995 7 V HN 0.595 nan 8.190 nan 0.000 0.429 8 V N 5.927 125.847 119.914 0.011 0.000 2.398 8 V HA 0.551 4.714 4.120 0.071 0.000 0.286 8 V C -0.524 175.593 176.094 0.039 0.000 1.026 8 V CA -0.505 61.819 62.300 0.040 0.000 0.868 8 V CB 1.437 33.292 31.823 0.053 0.000 0.982 8 V HN 0.484 nan 8.190 nan 0.000 0.443 9 L N 3.597 124.867 121.223 0.078 0.000 2.354 9 L HA 1.051 5.434 4.340 0.071 0.000 0.264 9 L C 0.305 177.230 176.870 0.091 0.000 1.008 9 L CA -0.011 54.879 54.840 0.083 0.000 0.819 9 L CB 1.608 43.728 42.059 0.103 0.000 1.339 9 L HN 0.900 nan 8.230 nan 0.000 0.420 10 G N 0.277 109.132 108.800 0.090 0.000 2.339 10 G HA2 0.265 4.268 3.960 0.071 0.000 0.302 10 G HA3 0.265 4.268 3.960 0.071 0.000 0.302 10 G C -1.249 173.708 174.900 0.096 0.000 1.425 10 G CA -0.709 44.456 45.100 0.108 0.000 0.899 10 G HN 0.470 nan 8.290 nan 0.000 0.619 11 S N -0.808 114.955 115.700 0.106 0.000 2.589 11 S HA 0.514 5.027 4.470 0.071 0.000 0.265 11 S C 1.238 175.888 174.600 0.083 0.000 1.342 11 S CA 0.327 58.581 58.200 0.091 0.000 1.005 11 S CB 1.009 64.267 63.200 0.096 0.000 0.909 11 S HN 1.660 nan 8.310 nan 0.000 0.555 12 G N -0.363 108.479 108.800 0.070 0.000 2.272 12 G HA2 0.393 4.396 3.960 0.071 0.000 0.247 12 G HA3 0.393 4.396 3.960 0.071 0.000 0.247 12 G C 1.078 176.018 174.900 0.067 0.000 1.272 12 G CA -0.023 45.113 45.100 0.061 0.000 0.921 12 G HN 1.533 nan 8.290 nan 0.000 0.495 13 G N 0.141 108.981 108.800 0.067 0.000 2.157 13 G HA2 -0.203 3.799 3.960 0.071 0.000 0.248 13 G HA3 -0.203 3.799 3.960 0.071 0.000 0.248 13 G C 1.159 176.106 174.900 0.077 0.000 0.979 13 G CA 0.736 45.877 45.100 0.068 0.000 0.650 13 G HN 1.946 nan 8.290 nan 0.000 0.529 14 V N -2.589 117.375 119.914 0.083 0.000 3.129 14 V HA 0.572 4.735 4.120 0.071 0.000 0.259 14 V C 1.857 177.992 176.094 0.068 0.000 1.116 14 V CA 1.637 63.988 62.300 0.085 0.000 1.127 14 V CB 0.057 31.942 31.823 0.103 0.000 0.742 14 V HN 2.227 nan 8.190 nan 0.000 0.474 15 G N 0.295 109.137 108.800 0.070 0.000 2.145 15 G HA2 -0.182 3.821 3.960 0.071 0.000 0.145 15 G HA3 -0.182 3.821 3.960 0.071 0.000 0.145 15 G C 0.487 175.425 174.900 0.062 0.000 1.017 15 G CA 0.226 45.368 45.100 0.070 0.000 0.682 15 G HN 0.460 nan 8.290 nan 0.000 0.504 16 K N 0.446 120.885 120.400 0.064 0.000 2.032 16 K HA -0.040 4.322 4.320 0.071 0.000 0.209 16 K C 2.577 179.218 176.600 0.069 0.000 1.048 16 K CA 1.755 58.081 56.287 0.065 0.000 0.927 16 K CB -0.200 32.339 32.500 0.065 0.000 0.712 16 K HN 0.299 nan 8.250 nan 0.000 0.441 17 S N 0.778 116.519 115.700 0.068 0.000 2.371 17 S HA -0.086 4.427 4.470 0.071 0.000 0.224 17 S C 2.160 176.743 174.600 -0.028 0.000 1.029 17 S CA 1.081 59.307 58.200 0.043 0.000 0.978 17 S CB -0.180 63.082 63.200 0.104 0.000 0.833 17 S HN 0.429 nan 8.310 nan 0.000 0.466 18 A N 1.486 124.297 122.820 -0.014 0.000 1.902 18 A HA -0.004 4.359 4.320 0.071 0.000 0.217 18 A C 2.106 179.724 177.584 0.055 0.000 1.181 18 A CA 1.126 53.149 52.037 -0.025 0.000 0.623 18 A CB -0.733 18.272 19.000 0.008 0.000 0.818 18 A HN 0.439 nan 8.150 nan 0.000 0.443 19 L N -0.875 120.400 121.223 0.087 0.000 2.017 19 L HA -0.164 4.219 4.340 0.071 0.000 0.208 19 L C 2.827 179.794 176.870 0.162 0.000 1.073 19 L CA 1.811 56.732 54.840 0.136 0.000 0.745 19 L CB -0.951 41.181 42.059 0.120 0.000 0.894 19 L HN 0.333 nan 8.230 nan 0.000 0.432 20 T N -0.637 113.972 114.554 0.091 0.000 2.708 20 T HA -0.152 4.241 4.350 0.071 0.000 0.266 20 T C 1.963 176.536 174.700 -0.212 0.000 1.037 20 T CA 1.437 63.518 62.100 -0.033 0.000 1.146 20 T CB -0.201 68.618 68.868 -0.081 0.000 0.865 20 T HN 0.056 nan 8.240 nan 0.000 0.435 21 V N 1.425 121.202 119.914 -0.228 0.000 2.427 21 V HA -0.149 4.014 4.120 0.071 0.000 0.248 21 V C 2.608 178.620 176.094 -0.137 0.000 1.051 21 V CA 1.576 63.714 62.300 -0.270 0.000 1.048 21 V CB -0.690 30.987 31.823 -0.244 0.000 0.666 21 V HN 0.357 nan 8.190 nan 0.000 0.456 22 Q N 0.103 119.888 119.800 -0.025 0.000 2.096 22 Q HA -0.243 4.140 4.340 0.071 0.000 0.204 22 Q C 1.933 177.955 176.000 0.036 0.000 0.982 22 Q CA 2.198 58.025 55.803 0.041 0.000 0.850 22 Q CB -0.581 28.230 28.738 0.121 0.000 0.901 22 Q HN 0.574 nan 8.270 nan 0.000 0.422 23 F N -0.601 119.266 119.950 -0.138 0.000 2.102 23 F HA -0.148 4.399 4.527 0.034 0.000 0.298 23 F C 1.834 177.479 175.800 -0.258 0.000 1.105 23 F CA 1.475 59.337 58.000 -0.231 0.000 1.239 23 F CB -0.524 38.136 39.000 -0.567 0.000 0.991 23 F HN -0.010 nan 8.300 nan 0.000 0.474 24 V N -0.246 119.456 119.914 -0.353 0.000 2.323 24 V HA -0.218 3.944 4.120 0.071 0.000 0.244 24 V C 2.319 178.231 176.094 -0.304 0.000 1.041 24 V CA 2.350 64.395 62.300 -0.425 0.000 1.025 24 V CB -0.988 30.594 31.823 -0.402 0.000 0.656 24 V HN 0.617 nan 8.190 nan 0.000 0.451 25 T N -3.800 110.626 114.554 -0.214 0.000 2.985 25 T HA 0.332 4.724 4.350 0.071 0.000 0.254 25 T C 1.504 176.141 174.700 -0.105 0.000 1.021 25 T CA 0.911 62.926 62.100 -0.141 0.000 0.957 25 T CB 0.862 69.665 68.868 -0.109 0.000 1.047 25 T HN 0.963 nan 8.240 nan 0.000 0.511 26 G N 1.827 110.571 108.800 -0.094 0.000 2.153 26 G HA2 -0.214 3.788 3.960 0.071 0.000 0.252 26 G HA3 -0.214 3.788 3.960 0.071 0.000 0.252 26 G C 0.202 175.096 174.900 -0.009 0.000 0.994 26 G CA 0.718 45.790 45.100 -0.046 0.000 0.698 26 G HN 1.336 nan 8.290 nan 0.000 0.521 27 T N -2.577 111.975 114.554 -0.003 0.000 2.916 27 T HA 0.695 5.087 4.350 0.071 0.000 0.292 27 T C -0.584 174.170 174.700 0.090 0.000 1.055 27 T CA -0.906 61.216 62.100 0.036 0.000 1.009 27 T CB 2.587 71.455 68.868 -0.000 0.000 1.118 27 T HN 1.155 nan 8.240 nan 0.000 0.497 28 F N 3.454 123.383 119.950 -0.034 0.000 2.420 28 F HA 0.653 5.156 4.527 -0.040 0.000 0.342 28 F C -0.168 175.614 175.800 -0.029 0.000 1.113 28 F CA -1.938 56.044 58.000 -0.028 0.000 1.059 28 F CB 0.663 39.652 39.000 -0.018 0.000 1.128 28 F HN 0.760 nan 8.300 nan 0.000 0.475 29 I N 3.077 123.241 120.570 -0.676 0.000 2.499 29 I HA 0.437 4.649 4.170 0.071 0.000 0.296 29 I C 0.369 175.988 176.117 -0.831 0.000 0.992 29 I CA -0.646 60.314 61.300 -0.568 0.000 1.297 29 I CB 1.474 39.261 38.000 -0.355 0.000 1.410 29 I HN 0.518 nan 8.210 nan 0.000 0.507 30 E N 2.544 122.496 120.200 -0.412 0.000 2.170 30 E HA 0.090 4.482 4.350 0.071 0.000 0.191 30 E C 0.134 176.659 176.600 -0.124 0.000 0.981 30 E CA 0.901 57.160 56.400 -0.235 0.000 0.830 30 E CB -0.003 29.645 29.700 -0.086 0.000 0.775 30 E HN 0.532 nan 8.360 nan 0.000 0.470 31 K N -1.318 119.040 120.400 -0.071 0.000 2.672 31 K HA 0.373 4.736 4.320 0.071 0.000 0.295 31 K C -2.216 174.449 176.600 0.108 0.000 1.042 31 K CA -0.953 55.338 56.287 0.007 0.000 0.869 31 K CB 0.953 33.468 32.500 0.024 0.000 1.541 31 K HN -0.077 nan 8.250 nan 0.000 0.396 32 Y N 0.292 120.571 120.300 -0.034 0.000 2.380 32 Y HA 0.216 4.824 4.550 0.097 0.000 0.320 32 Y C -1.572 174.324 175.900 -0.007 0.000 1.272 32 Y CA -1.269 56.819 58.100 -0.020 0.000 1.165 32 Y CB 1.198 39.647 38.460 -0.019 0.000 1.319 32 Y HN 0.694 nan 8.280 nan 0.000 0.443 33 D N 7.334 127.523 120.400 -0.350 0.000 2.520 33 D HA 0.132 4.814 4.640 0.071 0.000 0.243 33 D C -1.821 174.311 176.300 -0.280 0.000 1.160 33 D CA -1.012 52.802 54.000 -0.310 0.000 0.877 33 D CB 1.558 42.169 40.800 -0.314 0.000 1.150 33 D HN 0.398 nan 8.370 nan 0.000 0.494 34 P HA -0.093 nan 4.420 nan 0.000 0.223 34 P C 0.745 178.009 177.300 -0.060 0.000 1.144 34 P CA 1.153 64.223 63.100 -0.050 0.000 0.783 34 P CB 0.117 31.807 31.700 -0.017 0.000 0.771 35 T N -4.183 110.311 114.554 -0.100 0.000 3.188 35 T HA 0.149 4.542 4.350 0.071 0.000 0.250 35 T C 0.648 175.296 174.700 -0.087 0.000 1.077 35 T CA -0.028 62.023 62.100 -0.082 0.000 0.967 35 T CB -0.411 68.406 68.868 -0.084 0.000 1.006 35 T HN -0.137 nan 8.240 nan 0.000 0.552 36 I N 1.809 122.302 120.570 -0.127 0.000 2.412 36 I HA 0.462 4.674 4.170 0.071 0.000 0.296 36 I C 0.094 176.206 176.117 -0.008 0.000 0.987 36 I CA -1.273 59.966 61.300 -0.102 0.000 1.180 36 I CB 1.548 39.406 38.000 -0.237 0.000 1.340 36 I HN 0.296 nan 8.210 nan 0.000 0.455 37 E N 5.408 125.616 120.200 0.014 0.000 2.175 37 E HA 0.343 4.736 4.350 0.071 0.000 0.278 37 E C -1.459 175.123 176.600 -0.030 0.000 0.969 37 E CA -0.457 55.934 56.400 -0.014 0.000 0.796 37 E CB 1.339 31.053 29.700 0.024 0.000 1.104 37 E HN 0.496 nan 8.360 nan 0.000 0.395 38 D N 3.938 124.273 120.400 -0.108 0.000 2.879 38 D HA 0.282 4.965 4.640 0.071 0.000 0.236 38 D C -1.081 175.024 176.300 -0.325 0.000 1.171 38 D CA -0.365 53.538 54.000 -0.162 0.000 0.868 38 D CB 1.201 41.917 40.800 -0.141 0.000 1.598 38 D HN 0.308 nan 8.370 nan 0.000 0.497 39 F N 1.212 120.979 119.950 -0.306 0.000 2.450 39 F HA 0.447 5.016 4.527 0.071 0.000 0.332 39 F C -0.259 175.281 175.800 -0.433 0.000 1.093 39 F CA -0.489 57.386 58.000 -0.209 0.000 1.003 39 F CB 1.154 40.099 39.000 -0.091 0.000 1.151 39 F HN 0.176 nan 8.300 nan 0.000 0.474 40 Y N 1.307 121.726 120.300 0.198 0.000 2.477 40 Y HA 0.584 5.204 4.550 0.117 0.000 0.347 40 Y C -0.191 175.771 175.900 0.103 0.000 0.981 40 Y CA -1.137 57.026 58.100 0.105 0.000 1.033 40 Y CB 1.966 40.454 38.460 0.046 0.000 1.245 40 Y HN 0.386 nan 8.280 nan 0.000 0.455 41 R N 1.988 122.611 120.500 0.207 0.000 2.589 41 R HA 0.668 5.051 4.340 0.071 0.000 0.293 41 R C -1.272 175.090 176.300 0.103 0.000 0.963 41 R CA -1.163 55.021 56.100 0.140 0.000 0.905 41 R CB 1.774 32.125 30.300 0.085 0.000 1.144 41 R HN 0.617 nan 8.270 nan 0.000 0.459 42 K N 1.756 122.206 120.400 0.085 0.000 2.571 42 K HA 0.155 4.518 4.320 0.071 0.000 0.252 42 K C -1.432 175.188 176.600 0.033 0.000 0.956 42 K CA -0.389 55.900 56.287 0.003 0.000 0.822 42 K CB 1.423 33.876 32.500 -0.078 0.000 1.286 42 K HN 0.448 nan 8.250 nan 0.000 0.439 43 E N 3.572 123.768 120.200 -0.005 0.000 2.366 43 E HA 0.372 4.764 4.350 0.071 0.000 0.266 43 E C -0.426 176.183 176.600 0.016 0.000 1.051 43 E CA -0.484 55.930 56.400 0.024 0.000 0.884 43 E CB 1.390 31.095 29.700 0.009 0.000 1.006 43 E HN 0.534 nan 8.360 nan 0.000 0.417 44 I N 0.542 121.153 120.570 0.068 0.000 2.827 44 I HA 0.237 4.449 4.170 0.071 0.000 0.298 44 I C -1.288 174.869 176.117 0.067 0.000 1.235 44 I CA -0.621 60.734 61.300 0.092 0.000 1.021 44 I CB 2.036 40.174 38.000 0.229 0.000 1.259 44 I HN 0.467 nan 8.210 nan 0.000 0.427 45 E N 5.406 125.636 120.200 0.051 0.000 2.197 45 E HA 0.499 4.892 4.350 0.071 0.000 0.281 45 E C -1.178 175.446 176.600 0.040 0.000 0.995 45 E CA -0.671 55.754 56.400 0.042 0.000 0.808 45 E CB 2.270 31.988 29.700 0.029 0.000 1.093 45 E HN 0.435 nan 8.360 nan 0.000 0.394 46 V N 0.501 120.431 119.914 0.028 0.000 2.487 46 V HA 0.334 4.496 4.120 0.071 0.000 0.298 46 V C -0.537 175.565 176.094 0.013 0.000 1.028 46 V CA -0.948 61.359 62.300 0.012 0.000 0.860 46 V CB 1.650 33.460 31.823 -0.021 0.000 0.991 46 V HN 0.728 nan 8.190 nan 0.000 0.427 47 D N 3.320 123.726 120.400 0.010 0.000 2.686 47 D HA -0.211 4.472 4.640 0.071 0.000 0.235 47 D C 0.977 177.288 176.300 0.018 0.000 1.160 47 D CA 1.396 55.403 54.000 0.012 0.000 0.645 47 D CB -1.345 39.461 40.800 0.010 0.000 1.039 47 D HN 1.355 nan 8.370 nan 0.000 0.423 48 S N -2.566 113.145 115.700 0.019 0.000 3.380 48 S HA -0.232 4.280 4.470 0.071 0.000 0.300 48 S C 0.294 174.910 174.600 0.026 0.000 1.255 48 S CA 1.185 59.397 58.200 0.020 0.000 0.963 48 S CB -0.816 62.395 63.200 0.017 0.000 1.106 48 S HN 0.483 nan 8.310 nan 0.000 0.629 49 S N 2.552 118.271 115.700 0.033 0.000 2.498 49 S HA 0.517 5.029 4.470 0.071 0.000 0.317 49 S C -2.314 172.318 174.600 0.053 0.000 1.090 49 S CA -1.142 57.084 58.200 0.044 0.000 1.089 49 S CB 1.728 64.961 63.200 0.054 0.000 0.997 49 S HN 0.149 nan 8.310 nan 0.000 0.470 50 P HA 0.248 nan 4.420 nan 0.000 0.271 50 P C -0.873 176.484 177.300 0.096 0.000 1.220 50 P CA -0.200 62.938 63.100 0.062 0.000 0.768 50 P CB 0.702 32.430 31.700 0.047 0.000 0.848 51 S N 1.237 117.006 115.700 0.115 0.000 2.595 51 S HA 0.547 5.059 4.470 0.071 0.000 0.281 51 S C -0.506 174.199 174.600 0.174 0.000 1.117 51 S CA -0.704 57.613 58.200 0.194 0.000 0.873 51 S CB 1.688 64.983 63.200 0.159 0.000 1.108 51 S HN 0.210 nan 8.310 nan 0.000 0.477 52 V N 2.361 122.408 119.914 0.222 0.000 2.448 52 V HA 0.498 4.661 4.120 0.071 0.000 0.295 52 V C -0.674 175.567 176.094 0.244 0.000 1.025 52 V CA -0.611 61.794 62.300 0.175 0.000 0.859 52 V CB 1.158 33.052 31.823 0.117 0.000 0.988 52 V HN 0.707 nan 8.190 nan 0.000 0.431 53 L N 3.834 125.184 121.223 0.212 0.000 2.307 53 L HA 0.580 4.962 4.340 0.071 0.000 0.284 53 L C 0.158 177.141 176.870 0.188 0.000 1.023 53 L CA -0.285 54.687 54.840 0.221 0.000 0.810 53 L CB 1.890 44.068 42.059 0.198 0.000 1.231 53 L HN 0.718 nan 8.230 nan 0.000 0.423 54 E N 4.576 124.887 120.200 0.185 0.000 2.113 54 E HA 0.430 4.823 4.350 0.071 0.000 0.273 54 E C -1.207 175.520 176.600 0.212 0.000 0.924 54 E CA -0.574 55.944 56.400 0.197 0.000 0.764 54 E CB 1.224 31.029 29.700 0.175 0.000 1.104 54 E HN 0.473 nan 8.360 nan 0.000 0.406 55 I N 5.141 125.851 120.570 0.234 0.000 2.354 55 I HA 0.216 4.428 4.170 0.071 0.000 0.292 55 I C -0.608 175.603 176.117 0.157 0.000 0.989 55 I CA -1.023 60.394 61.300 0.194 0.000 1.188 55 I CB 1.403 39.510 38.000 0.178 0.000 1.342 55 I HN 0.443 nan 8.210 nan 0.000 0.457 56 L N 6.633 127.848 121.223 -0.013 0.000 2.276 56 L HA 0.463 4.845 4.340 0.071 0.000 0.286 56 L C -0.679 176.064 176.870 -0.211 0.000 1.024 56 L CA -0.097 54.551 54.840 -0.319 0.000 0.826 56 L CB 1.062 42.803 42.059 -0.529 0.000 1.211 56 L HN 0.428 nan 8.230 nan 0.000 0.422 57 D N 3.103 123.420 120.400 -0.138 0.000 2.313 57 D HA 0.361 5.043 4.640 0.071 0.000 0.239 57 D C -0.331 175.882 176.300 -0.145 0.000 1.142 57 D CA 0.042 54.020 54.000 -0.036 0.000 0.847 57 D CB 1.008 41.907 40.800 0.164 0.000 1.082 57 D HN 0.697 nan 8.370 nan 0.000 0.480 58 T N 0.592 115.052 114.554 -0.158 0.000 2.928 58 T HA 0.666 5.058 4.350 0.071 0.000 0.284 58 T C 0.234 174.917 174.700 -0.030 0.000 1.008 58 T CA -1.095 60.875 62.100 -0.218 0.000 1.057 58 T CB 1.608 70.272 68.868 -0.340 0.000 1.018 58 T HN 0.363 nan 8.240 nan 0.000 0.493 59 A N 1.314 124.153 122.820 0.033 0.000 2.457 59 A HA 0.568 4.931 4.320 0.071 0.000 0.298 59 A C 1.317 178.949 177.584 0.080 0.000 1.288 59 A CA -0.266 51.802 52.037 0.052 0.000 0.956 59 A CB -0.763 18.270 19.000 0.056 0.000 1.135 59 A HN 1.163 nan 8.150 nan 0.000 0.535 60 G N 1.391 110.229 108.800 0.063 0.000 2.939 60 G HA2 0.168 4.171 3.960 0.071 0.000 0.216 60 G HA3 0.168 4.171 3.960 0.071 0.000 0.216 60 G C 0.780 175.723 174.900 0.070 0.000 1.125 60 G CA 0.661 45.808 45.100 0.079 0.000 0.766 60 G HN 0.867 nan 8.290 nan 0.000 0.541 61 T N -0.158 114.426 114.554 0.051 0.000 2.759 61 T HA 0.248 4.641 4.350 0.071 0.000 0.273 61 T C 0.503 175.228 174.700 0.042 0.000 0.938 61 T CA 0.335 62.461 62.100 0.042 0.000 1.197 61 T CB 0.129 69.011 68.868 0.024 0.000 0.887 61 T HN 0.560 nan 8.240 nan 0.000 0.540 62 E N 0.276 120.510 120.200 0.057 0.000 2.971 62 E HA -0.296 4.096 4.350 0.071 0.000 0.271 62 E C 0.303 176.960 176.600 0.095 0.000 1.053 62 E CA 0.940 57.383 56.400 0.071 0.000 0.817 62 E CB -1.172 28.567 29.700 0.064 0.000 1.410 62 E HN 1.028 nan 8.360 nan 0.000 0.445 63 Q N 0.260 120.108 119.800 0.080 0.000 2.289 63 Q HA 0.149 4.531 4.340 0.071 0.000 0.273 63 Q C -0.106 176.013 176.000 0.198 0.000 1.029 63 Q CA -0.612 55.235 55.803 0.073 0.000 0.896 63 Q CB 0.383 29.155 28.738 0.056 0.000 1.182 63 Q HN -0.008 nan 8.270 nan 0.000 0.385 64 F N 1.570 121.520 119.950 0.001 0.000 2.295 64 F HA -0.247 4.323 4.527 0.072 0.000 0.410 64 F C 1.600 177.388 175.800 -0.019 0.000 0.891 64 F CA 0.665 58.658 58.000 -0.012 0.000 1.125 64 F CB -0.446 38.541 39.000 -0.022 0.000 0.860 64 F HN 0.947 nan 8.300 nan 0.000 0.551 65 A N 2.957 125.828 122.820 0.086 0.000 1.948 65 A HA -0.231 4.131 4.320 0.071 0.000 0.220 65 A C 2.192 179.788 177.584 0.021 0.000 1.177 65 A CA 2.134 54.189 52.037 0.031 0.000 0.636 65 A CB -0.827 18.162 19.000 -0.019 0.000 0.815 65 A HN 0.785 nan 8.150 nan 0.000 0.449 66 S N -1.305 114.406 115.700 0.017 0.000 2.453 66 S HA -0.058 4.455 4.470 0.071 0.000 0.231 66 S C 1.815 176.409 174.600 -0.011 0.000 1.005 66 S CA 1.339 59.540 58.200 0.002 0.000 0.949 66 S CB -0.322 62.875 63.200 -0.005 0.000 0.774 66 S HN 0.390 nan 8.310 nan 0.000 0.510 67 M N 1.649 121.255 119.600 0.009 0.000 2.236 67 M HA 0.165 4.688 4.480 0.071 0.000 0.266 67 M C 2.315 178.511 176.300 -0.172 0.000 1.070 67 M CA 1.007 56.236 55.300 -0.118 0.000 1.137 67 M CB -1.119 31.433 32.600 -0.080 0.000 1.378 67 M HN 0.381 nan 8.290 nan 0.000 0.426 68 R N 0.519 121.018 120.500 -0.001 0.000 2.096 68 R HA -0.146 4.236 4.340 0.071 0.000 0.235 68 R C 1.710 178.047 176.300 0.061 0.000 1.127 68 R CA 1.277 57.431 56.100 0.090 0.000 0.968 68 R CB -0.430 29.922 30.300 0.086 0.000 0.861 68 R HN 0.368 nan 8.270 nan 0.000 0.440 69 D N 1.072 121.479 120.400 0.010 0.000 2.123 69 D HA -0.179 4.503 4.640 0.071 0.000 0.196 69 D C 1.860 178.179 176.300 0.032 0.000 0.992 69 D CA 0.789 54.796 54.000 0.011 0.000 0.833 69 D CB -0.246 40.552 40.800 -0.004 0.000 0.954 69 D HN 0.087 nan 8.370 nan 0.000 0.455 70 L N 0.184 121.395 121.223 -0.019 0.000 2.046 70 L HA -0.225 4.158 4.340 0.071 0.000 0.208 70 L C 2.093 179.029 176.870 0.110 0.000 1.077 70 L CA 1.697 56.530 54.840 -0.012 0.000 0.747 70 L CB -0.711 41.274 42.059 -0.124 0.000 0.896 70 L HN 0.031 nan 8.230 nan 0.000 0.432 71 Y N 0.420 120.780 120.300 0.101 0.000 2.200 71 Y HA -0.184 4.412 4.550 0.077 0.000 0.290 71 Y C 2.680 178.709 175.900 0.215 0.000 1.137 71 Y CA 1.163 59.345 58.100 0.136 0.000 1.163 71 Y CB -0.737 37.791 38.460 0.114 0.000 0.988 71 Y HN 0.144 nan 8.280 nan 0.000 0.518 72 I N -0.102 120.674 120.570 0.343 0.000 2.163 72 I HA -0.342 3.870 4.170 0.071 0.000 0.243 72 I C 2.331 178.632 176.117 0.308 0.000 1.085 72 I CA 1.545 63.008 61.300 0.273 0.000 1.347 72 I CB -0.409 37.587 38.000 -0.007 0.000 1.044 72 I HN 0.136 nan 8.210 nan 0.000 0.408 73 K N 0.725 121.245 120.400 0.200 0.000 2.097 73 K HA -0.151 4.212 4.320 0.071 0.000 0.206 73 K C 1.502 178.215 176.600 0.188 0.000 1.049 73 K CA 1.728 58.114 56.287 0.166 0.000 0.933 73 K CB -0.289 32.278 32.500 0.112 0.000 0.717 73 K HN 0.471 nan 8.250 nan 0.000 0.442 74 N N -0.246 118.582 118.700 0.213 0.000 2.373 74 N HA 0.006 4.789 4.740 0.071 0.000 0.181 74 N C 0.519 176.133 175.510 0.173 0.000 1.082 74 N CA -0.224 52.937 53.050 0.185 0.000 0.885 74 N CB 0.600 39.208 38.487 0.201 0.000 0.977 74 N HN 0.058 nan 8.380 nan 0.000 0.462 75 G N 0.109 109.030 108.800 0.201 0.000 2.448 75 G HA2 0.131 4.133 3.960 0.071 0.000 0.285 75 G HA3 0.131 4.133 3.960 0.071 0.000 0.285 75 G C 0.248 175.085 174.900 -0.105 0.000 1.176 75 G CA -0.273 44.808 45.100 -0.031 0.000 0.852 75 G HN 0.170 nan 8.290 nan 0.000 0.530 76 Q N 0.034 119.699 119.800 -0.224 0.000 2.394 76 Q HA 0.247 4.630 4.340 0.071 0.000 0.218 76 Q C 1.097 176.954 176.000 -0.239 0.000 0.907 76 Q CA 0.535 56.270 55.803 -0.114 0.000 0.919 76 Q CB 1.040 29.769 28.738 -0.014 0.000 1.051 76 Q HN 0.593 nan 8.270 nan 0.000 0.538 77 G N -0.087 108.413 108.800 -0.500 0.000 2.612 77 G HA2 0.619 4.622 3.960 0.071 0.000 0.298 77 G HA3 0.619 4.622 3.960 0.071 0.000 0.298 77 G C -1.617 172.873 174.900 -0.683 0.000 1.336 77 G CA -0.497 44.392 45.100 -0.352 0.000 0.953 77 G HN 0.007 nan 8.290 nan 0.000 0.482 78 F N 0.186 120.150 119.950 0.022 0.000 2.556 78 F HA 0.532 5.101 4.527 0.071 0.000 0.314 78 F C 0.156 175.946 175.800 -0.015 0.000 1.106 78 F CA -0.753 57.250 58.000 0.006 0.000 0.911 78 F CB 2.510 41.511 39.000 0.002 0.000 1.190 78 F HN 0.151 nan 8.300 nan 0.000 0.448 79 I N 4.716 125.346 120.570 0.101 0.000 2.312 79 I HA 0.295 4.508 4.170 0.071 0.000 0.290 79 I C -0.825 175.345 176.117 0.088 0.000 1.008 79 I CA -0.428 60.883 61.300 0.018 0.000 1.226 79 I CB 0.971 38.885 38.000 -0.143 0.000 1.371 79 I HN 0.370 nan 8.210 nan 0.000 0.468 80 L N 7.531 128.832 121.223 0.131 0.000 2.265 80 L HA 0.493 4.876 4.340 0.071 0.000 0.289 80 L C -0.514 176.465 176.870 0.183 0.000 1.033 80 L CA -0.701 54.244 54.840 0.175 0.000 0.814 80 L CB 1.362 43.572 42.059 0.252 0.000 1.203 80 L HN 0.291 nan 8.230 nan 0.000 0.423 81 V N 4.020 124.023 119.914 0.149 0.000 2.459 81 V HA 0.425 4.587 4.120 0.071 0.000 0.295 81 V C -0.488 175.729 176.094 0.205 0.000 1.029 81 V CA -0.649 61.712 62.300 0.101 0.000 0.874 81 V CB 1.422 33.269 31.823 0.039 0.000 0.985 81 V HN 0.592 nan 8.190 nan 0.000 0.438 82 Y N 1.863 122.250 120.300 0.145 0.000 2.630 82 Y HA 0.827 5.425 4.550 0.079 0.000 0.337 82 Y C 0.092 176.071 175.900 0.133 0.000 1.051 82 Y CA -1.357 56.840 58.100 0.162 0.000 1.121 82 Y CB 1.733 40.348 38.460 0.258 0.000 1.299 82 Y HN 0.464 nan 8.280 nan 0.000 0.498 83 S N 1.412 117.275 115.700 0.272 0.000 2.442 83 S HA 0.315 4.828 4.470 0.071 0.000 0.297 83 S C 0.464 175.215 174.600 0.252 0.000 1.131 83 S CA -0.809 57.473 58.200 0.138 0.000 1.092 83 S CB 0.333 63.611 63.200 0.130 0.000 0.998 83 S HN 0.847 nan 8.310 nan 0.000 0.478 84 L N 4.798 126.091 121.223 0.116 0.000 2.465 84 L HA 0.190 4.573 4.340 0.071 0.000 0.224 84 L C 1.449 178.390 176.870 0.117 0.000 1.145 84 L CA 1.145 56.093 54.840 0.181 0.000 0.834 84 L CB -0.873 41.245 42.059 0.098 0.000 0.944 84 L HN 0.561 nan 8.230 nan 0.000 0.451 85 V N -3.314 116.655 119.914 0.092 0.000 3.596 85 V HA 0.317 4.480 4.120 0.071 0.000 0.289 85 V C 0.546 176.687 176.094 0.078 0.000 1.336 85 V CA 0.138 62.477 62.300 0.067 0.000 1.137 85 V CB -0.992 30.860 31.823 0.048 0.000 0.966 85 V HN 0.577 nan 8.190 nan 0.000 0.428 86 N N 1.672 120.442 118.700 0.116 0.000 2.640 86 N HA 0.211 4.993 4.740 0.071 0.000 0.262 86 N C 1.080 176.675 175.510 0.141 0.000 1.174 86 N CA 0.080 53.199 53.050 0.115 0.000 0.791 86 N CB 1.789 40.348 38.487 0.120 0.000 1.279 86 N HN 0.641 nan 8.380 nan 0.000 0.535 87 Q N 0.926 120.786 119.800 0.101 0.000 2.226 87 Q HA -0.209 4.173 4.340 0.071 0.000 0.204 87 Q C 1.129 177.212 176.000 0.139 0.000 0.975 87 Q CA 1.184 57.052 55.803 0.109 0.000 0.866 87 Q CB 0.009 28.780 28.738 0.055 0.000 0.915 87 Q HN 0.428 nan 8.270 nan 0.000 0.440 88 Q N 1.890 121.753 119.800 0.106 0.000 2.181 88 Q HA -0.166 4.216 4.340 0.071 0.000 0.205 88 Q C 2.094 178.161 176.000 0.112 0.000 0.980 88 Q CA 2.201 58.060 55.803 0.094 0.000 0.862 88 Q CB -0.306 28.475 28.738 0.072 0.000 0.905 88 Q HN 0.607 nan 8.270 nan 0.000 0.429 89 S N -1.150 114.642 115.700 0.153 0.000 2.423 89 S HA -0.110 4.403 4.470 0.071 0.000 0.231 89 S C 1.768 176.489 174.600 0.201 0.000 1.014 89 S CA 0.682 58.990 58.200 0.180 0.000 0.965 89 S CB -0.627 62.705 63.200 0.220 0.000 0.785 89 S HN 0.468 nan 8.310 nan 0.000 0.495 90 F N 2.773 122.723 119.950 -0.001 0.000 2.113 90 F HA 0.022 4.590 4.527 0.068 0.000 0.297 90 F C 2.644 178.366 175.800 -0.129 0.000 1.103 90 F CA 1.546 59.399 58.000 -0.246 0.000 1.248 90 F CB -0.546 38.196 39.000 -0.429 0.000 0.999 90 F HN 0.095 nan 8.300 nan 0.000 0.475 91 Q N 0.426 120.197 119.800 -0.047 0.000 2.096 91 Q HA -0.215 4.167 4.340 0.071 0.000 0.204 91 Q C 1.801 177.743 176.000 -0.097 0.000 0.982 91 Q CA 1.845 57.584 55.803 -0.106 0.000 0.850 91 Q CB -0.873 27.867 28.738 0.004 0.000 0.901 91 Q HN 0.475 nan 8.270 nan 0.000 0.422 92 D N 0.152 120.535 120.400 -0.027 0.000 2.264 92 D HA -0.094 4.588 4.640 0.071 0.000 0.208 92 D C 1.725 178.026 176.300 0.001 0.000 0.966 92 D CA 0.365 54.366 54.000 0.002 0.000 0.864 92 D CB -0.113 40.714 40.800 0.045 0.000 0.933 92 D HN 0.167 nan 8.370 nan 0.000 0.499 93 I N 0.747 121.306 120.570 -0.018 0.000 2.761 93 I HA -0.121 4.092 4.170 0.071 0.000 0.261 93 I C 1.818 177.977 176.117 0.070 0.000 1.198 93 I CA 0.856 62.188 61.300 0.054 0.000 1.482 93 I CB 0.089 38.173 38.000 0.140 0.000 1.100 93 I HN -0.191 nan 8.210 nan 0.000 0.445 94 K N 1.039 121.438 120.400 -0.001 0.000 2.009 94 K HA -0.124 4.238 4.320 0.071 0.000 0.210 94 K C -0.500 176.104 176.600 0.007 0.000 1.049 94 K CA 1.936 58.275 56.287 0.086 0.000 0.929 94 K CB -1.483 31.009 32.500 -0.013 0.000 0.714 94 K HN 0.338 nan 8.250 nan 0.000 0.440 95 P HA -0.178 nan 4.420 nan 0.000 0.218 95 P C 1.341 178.594 177.300 -0.079 0.000 1.148 95 P CA 1.340 64.412 63.100 -0.047 0.000 0.822 95 P CB -0.016 31.666 31.700 -0.029 0.000 0.784 96 M N -0.776 118.782 119.600 -0.068 0.000 2.132 96 M HA -0.124 4.398 4.480 0.071 0.000 0.263 96 M C 2.407 178.586 176.300 -0.201 0.000 1.065 96 M CA 1.436 56.680 55.300 -0.093 0.000 1.122 96 M CB -0.977 31.604 32.600 -0.032 0.000 1.365 96 M HN -0.073 nan 8.290 nan 0.000 0.411 97 R N 0.663 120.988 120.500 -0.292 0.000 2.073 97 R HA -0.164 4.218 4.340 0.071 0.000 0.234 97 R C 1.298 177.321 176.300 -0.462 0.000 1.134 97 R CA 1.744 57.513 56.100 -0.550 0.000 0.952 97 R CB -0.509 29.057 30.300 -1.222 0.000 0.850 97 R HN 0.308 nan 8.270 nan 0.000 0.433 98 D N 0.495 120.692 120.400 -0.339 0.000 2.178 98 D HA -0.173 4.510 4.640 0.071 0.000 0.202 98 D C 1.849 178.031 176.300 -0.197 0.000 0.974 98 D CA 0.932 54.785 54.000 -0.245 0.000 0.841 98 D CB -0.148 40.563 40.800 -0.149 0.000 0.953 98 D HN 0.430 nan 8.370 nan 0.000 0.478 99 Q N 0.338 120.031 119.800 -0.179 0.000 2.046 99 Q HA -0.118 4.264 4.340 0.071 0.000 0.200 99 Q C 2.311 178.198 176.000 -0.189 0.000 0.975 99 Q CA 0.904 56.618 55.803 -0.149 0.000 0.836 99 Q CB -0.076 28.593 28.738 -0.114 0.000 0.896 99 Q HN 0.252 nan 8.270 nan 0.000 0.428 100 I N 0.929 121.337 120.570 -0.271 0.000 2.118 100 I HA -0.338 3.875 4.170 0.071 0.000 0.241 100 I C 2.172 178.135 176.117 -0.256 0.000 1.070 100 I CA 0.968 62.058 61.300 -0.350 0.000 1.327 100 I CB -0.441 37.219 38.000 -0.568 0.000 1.034 100 I HN 0.331 nan 8.210 nan 0.000 0.405 101 I N 0.481 120.906 120.570 -0.241 0.000 2.208 101 I HA -0.234 3.978 4.170 0.071 0.000 0.245 101 I C 2.688 178.719 176.117 -0.144 0.000 1.097 101 I CA 1.542 62.735 61.300 -0.179 0.000 1.363 101 I CB -1.375 36.509 38.000 -0.194 0.000 1.051 101 I HN 0.286 nan 8.210 nan 0.000 0.413 102 R N 0.735 121.151 120.500 -0.142 0.000 2.070 102 R HA -0.063 4.319 4.340 0.071 0.000 0.233 102 R C 2.425 178.659 176.300 -0.109 0.000 1.137 102 R CA 0.978 57.007 56.100 -0.120 0.000 0.945 102 R CB -1.462 28.776 30.300 -0.103 0.000 0.845 102 R HN 0.240 nan 8.270 nan 0.000 0.430 103 V N 2.009 121.863 119.914 -0.100 0.000 2.392 103 V HA -0.165 3.998 4.120 0.071 0.000 0.249 103 V C 1.386 177.450 176.094 -0.049 0.000 1.059 103 V CA 1.562 63.822 62.300 -0.066 0.000 1.051 103 V CB -0.333 31.456 31.823 -0.057 0.000 0.658 103 V HN 0.225 nan 8.190 nan 0.000 0.455 104 K N 0.901 121.264 120.400 -0.062 0.000 2.811 104 K HA 0.167 4.530 4.320 0.071 0.000 0.217 104 K C 1.619 178.188 176.600 -0.051 0.000 1.115 104 K CA -0.190 56.088 56.287 -0.014 0.000 1.179 104 K CB -0.020 32.486 32.500 0.011 0.000 0.994 104 K HN 0.594 nan 8.250 nan 0.000 0.464 105 R N -0.610 119.808 120.500 -0.136 0.000 2.170 105 R HA -0.167 4.215 4.340 0.071 0.000 0.242 105 R C 0.510 176.617 176.300 -0.320 0.000 1.145 105 R CA 1.436 57.380 56.100 -0.260 0.000 0.984 105 R CB -0.592 29.473 30.300 -0.392 0.000 0.869 105 R HN 0.168 nan 8.270 nan 0.000 0.455 106 Y N 1.195 121.496 120.300 0.002 0.000 2.462 106 Y HA 0.283 4.876 4.550 0.071 0.000 0.293 106 Y C -0.003 175.904 175.900 0.011 0.000 1.195 106 Y CA -0.078 58.025 58.100 0.006 0.000 1.276 106 Y CB 0.281 38.746 38.460 0.008 0.000 1.082 106 Y HN 0.185 nan 8.280 nan 0.000 0.514 107 E N -0.395 119.857 120.200 0.087 0.000 2.343 107 E HA 0.329 4.722 4.350 0.071 0.000 0.270 107 E C -0.692 175.937 176.600 0.048 0.000 0.895 107 E CA -1.171 55.277 56.400 0.080 0.000 0.767 107 E CB 1.407 31.165 29.700 0.097 0.000 1.248 107 E HN -0.206 nan 8.360 nan 0.000 0.440 108 K N 1.284 121.714 120.400 0.050 0.000 2.297 108 K HA 0.298 4.661 4.320 0.071 0.000 0.286 108 K C -0.797 175.847 176.600 0.074 0.000 1.053 108 K CA -0.347 55.967 56.287 0.045 0.000 0.940 108 K CB 1.223 33.744 32.500 0.034 0.000 1.019 108 K HN 0.225 nan 8.250 nan 0.000 0.475 109 V N 6.131 126.090 119.914 0.075 0.000 2.328 109 V HA 0.193 4.356 4.120 0.071 0.000 0.278 109 V C -2.155 174.031 176.094 0.153 0.000 1.021 109 V CA -2.025 60.351 62.300 0.126 0.000 0.838 109 V CB 1.225 33.095 31.823 0.078 0.000 0.999 109 V HN 0.571 nan 8.190 nan 0.000 0.447 110 P HA 0.333 nan 4.420 nan 0.000 0.271 110 P C -0.785 176.635 177.300 0.200 0.000 1.233 110 P CA 0.140 63.341 63.100 0.169 0.000 0.764 110 P CB 0.849 32.633 31.700 0.140 0.000 0.825 111 V N 4.845 124.861 119.914 0.170 0.000 3.007 111 V HA 0.505 4.667 4.120 0.071 0.000 0.311 111 V C -0.164 176.023 176.094 0.155 0.000 1.120 111 V CA -0.616 61.792 62.300 0.180 0.000 0.980 111 V CB 2.464 34.374 31.823 0.145 0.000 1.033 111 V HN 0.370 nan 8.190 nan 0.000 0.429 112 I N 3.417 124.070 120.570 0.138 0.000 2.647 112 I HA 0.461 4.673 4.170 0.071 0.000 0.295 112 I C -1.403 174.823 176.117 0.182 0.000 1.078 112 I CA -0.838 60.535 61.300 0.120 0.000 1.048 112 I CB 2.219 40.214 38.000 -0.007 0.000 1.239 112 I HN 0.384 nan 8.210 nan 0.000 0.421 113 L N 7.373 128.749 121.223 0.256 0.000 2.282 113 L HA 0.613 4.996 4.340 0.071 0.000 0.288 113 L C -0.962 176.024 176.870 0.193 0.000 1.033 113 L CA -0.290 54.758 54.840 0.346 0.000 0.807 113 L CB 1.523 43.864 42.059 0.470 0.000 1.209 113 L HN 0.300 nan 8.230 nan 0.000 0.423 114 V N 4.617 124.583 119.914 0.086 0.000 2.444 114 V HA 0.638 4.801 4.120 0.071 0.000 0.294 114 V C 0.493 176.346 176.094 -0.400 0.000 1.022 114 V CA -0.471 61.724 62.300 -0.174 0.000 0.850 114 V CB 1.467 33.185 31.823 -0.174 0.000 0.992 114 V HN 0.908 nan 8.190 nan 0.000 0.426 115 G N 3.010 111.445 108.800 -0.609 0.000 2.404 115 G HA2 0.426 4.429 3.960 0.071 0.000 0.316 115 G HA3 0.426 4.429 3.960 0.071 0.000 0.316 115 G C -0.429 174.176 174.900 -0.491 0.000 1.074 115 G CA -0.308 44.167 45.100 -1.042 0.000 0.989 115 G HN 0.617 nan 8.290 nan 0.000 0.430 116 N N 1.183 119.648 118.700 -0.392 0.000 2.476 116 N HA 0.372 5.155 4.740 0.071 0.000 0.276 116 N C 0.530 175.975 175.510 -0.107 0.000 1.204 116 N CA -0.578 52.359 53.050 -0.188 0.000 0.974 116 N CB 0.633 39.052 38.487 -0.113 0.000 1.204 116 N HN 0.508 nan 8.380 nan 0.000 0.543 117 K N -0.760 119.605 120.400 -0.060 0.000 3.330 117 K HA -0.131 4.232 4.320 0.071 0.000 0.284 117 K C 0.292 176.867 176.600 -0.042 0.000 1.264 117 K CA 0.367 56.637 56.287 -0.028 0.000 0.832 117 K CB -2.058 30.448 32.500 0.010 0.000 1.394 117 K HN 0.278 nan 8.250 nan 0.000 0.516 118 V N 1.985 121.860 119.914 -0.064 0.000 2.867 118 V HA -0.215 3.947 4.120 0.071 0.000 0.260 118 V C 2.183 178.246 176.094 -0.052 0.000 1.099 118 V CA 2.465 64.731 62.300 -0.056 0.000 1.122 118 V CB -0.241 31.541 31.823 -0.070 0.000 0.708 118 V HN 0.476 nan 8.190 nan 0.000 0.490 119 D N -0.223 120.137 120.400 -0.066 0.000 2.310 119 D HA -0.154 4.529 4.640 0.071 0.000 0.212 119 D C 1.274 177.544 176.300 -0.050 0.000 0.965 119 D CA 0.700 54.657 54.000 -0.071 0.000 0.879 119 D CB -0.213 40.520 40.800 -0.112 0.000 0.921 119 D HN 0.507 nan 8.370 nan 0.000 0.510 120 L N 1.159 122.361 121.223 -0.034 0.000 3.001 120 L HA 0.194 4.577 4.340 0.071 0.000 0.234 120 L C 1.744 178.608 176.870 -0.010 0.000 1.321 120 L CA -0.230 54.601 54.840 -0.016 0.000 1.138 120 L CB 0.002 42.061 42.059 -0.000 0.000 1.503 120 L HN -0.084 nan 8.230 nan 0.000 0.487 121 E N 0.741 120.931 120.200 -0.016 0.000 2.338 121 E HA -0.185 4.207 4.350 0.071 0.000 0.197 121 E C 2.059 178.655 176.600 -0.007 0.000 1.007 121 E CA 1.318 57.711 56.400 -0.011 0.000 0.849 121 E CB 0.236 29.926 29.700 -0.017 0.000 0.774 121 E HN 0.507 nan 8.360 nan 0.000 0.506 122 S N -0.346 115.350 115.700 -0.007 0.000 2.515 122 S HA -0.066 4.446 4.470 0.071 0.000 0.231 122 S C 1.293 175.894 174.600 0.001 0.000 0.987 122 S CA 0.774 58.972 58.200 -0.004 0.000 0.936 122 S CB -0.101 63.096 63.200 -0.005 0.000 0.766 122 S HN 0.374 nan 8.310 nan 0.000 0.528 123 E N 0.716 120.919 120.200 0.004 0.000 2.501 123 E HA 0.172 4.564 4.350 0.071 0.000 0.201 123 E C 0.355 176.963 176.600 0.013 0.000 1.016 123 E CA -0.432 55.974 56.400 0.010 0.000 0.920 123 E CB 0.263 29.973 29.700 0.016 0.000 1.023 123 E HN 0.450 nan 8.360 nan 0.000 0.474 124 R N 1.775 122.280 120.500 0.008 0.000 2.504 124 R HA -0.091 4.292 4.340 0.071 0.000 0.291 124 R C 0.345 176.648 176.300 0.004 0.000 0.974 124 R CA 0.857 56.963 56.100 0.009 0.000 1.077 124 R CB 0.336 30.638 30.300 0.002 0.000 0.926 124 R HN 0.158 nan 8.270 nan 0.000 0.407 125 E N 2.535 122.740 120.200 0.008 0.000 2.514 125 E HA 0.094 4.486 4.350 0.071 0.000 0.215 125 E C -0.657 175.914 176.600 -0.049 0.000 0.946 125 E CA -0.022 56.374 56.400 -0.007 0.000 1.038 125 E CB 1.268 30.977 29.700 0.014 0.000 1.069 125 E HN 0.284 nan 8.360 nan 0.000 0.503 126 V N 2.455 122.330 119.914 -0.065 0.000 2.443 126 V HA 0.152 4.315 4.120 0.071 0.000 0.293 126 V C 0.159 176.167 176.094 -0.143 0.000 1.021 126 V CA -0.853 61.327 62.300 -0.200 0.000 0.848 126 V CB 1.584 33.261 31.823 -0.243 0.000 0.998 126 V HN 0.179 nan 8.190 nan 0.000 0.424 127 S N 3.536 119.133 115.700 -0.172 0.000 2.600 127 S HA 0.181 4.694 4.470 0.071 0.000 0.265 127 S C 1.300 175.851 174.600 -0.083 0.000 1.325 127 S CA 0.107 58.245 58.200 -0.102 0.000 1.002 127 S CB 1.225 64.363 63.200 -0.104 0.000 0.921 127 S HN 0.640 nan 8.310 nan 0.000 0.554 128 S N 1.560 117.257 115.700 -0.005 0.000 2.382 128 S HA -0.131 4.382 4.470 0.071 0.000 0.228 128 S C 2.276 176.808 174.600 -0.113 0.000 1.027 128 S CA 1.303 59.545 58.200 0.070 0.000 0.991 128 S CB -0.837 62.436 63.200 0.122 0.000 0.823 128 S HN 0.957 nan 8.310 nan 0.000 0.469 129 S N 2.660 118.287 115.700 -0.121 0.000 2.382 129 S HA -0.208 4.305 4.470 0.071 0.000 0.228 129 S C 1.871 176.331 174.600 -0.233 0.000 1.027 129 S CA 1.211 59.317 58.200 -0.156 0.000 0.991 129 S CB -0.598 62.540 63.200 -0.103 0.000 0.823 129 S HN 0.828 nan 8.310 nan 0.000 0.469 130 E N 1.719 121.763 120.200 -0.261 0.000 2.152 130 E HA 0.006 4.398 4.350 0.071 0.000 0.192 130 E C 2.165 178.556 176.600 -0.348 0.000 0.983 130 E CA 1.021 57.241 56.400 -0.301 0.000 0.818 130 E CB -0.933 28.567 29.700 -0.335 0.000 0.758 130 E HN 0.567 nan 8.360 nan 0.000 0.467 131 G N 1.250 109.754 108.800 -0.493 0.000 2.394 131 G HA2 -0.218 3.785 3.960 0.071 0.000 0.215 131 G HA3 -0.218 3.785 3.960 0.071 0.000 0.215 131 G C 1.762 176.026 174.900 -1.060 0.000 1.165 131 G CA 0.493 45.246 45.100 -0.578 0.000 0.784 131 G HN 0.159 nan 8.290 nan 0.000 0.535 132 R N 0.316 120.112 120.500 -1.173 0.000 2.096 132 R HA 0.026 4.408 4.340 0.071 0.000 0.235 132 R C 2.904 178.968 176.300 -0.394 0.000 1.127 132 R CA 1.249 56.883 56.100 -0.776 0.000 0.968 132 R CB -0.266 29.788 30.300 -0.410 0.000 0.861 132 R HN 0.308 nan 8.270 nan 0.000 0.440 133 A N 0.842 123.471 122.820 -0.319 0.000 1.902 133 A HA -0.178 4.185 4.320 0.071 0.000 0.217 133 A C 1.978 179.409 177.584 -0.255 0.000 1.181 133 A CA 1.150 53.058 52.037 -0.215 0.000 0.623 133 A CB -0.518 18.386 19.000 -0.161 0.000 0.818 133 A HN 0.339 nan 8.150 nan 0.000 0.443 134 L N -0.365 120.654 121.223 -0.340 0.000 2.056 134 L HA 0.013 4.396 4.340 0.071 0.000 0.207 134 L C 2.667 179.101 176.870 -0.727 0.000 1.078 134 L CA 2.114 56.613 54.840 -0.569 0.000 0.749 134 L CB -0.793 40.888 42.059 -0.630 0.000 0.901 134 L HN 0.328 nan 8.230 nan 0.000 0.433 135 A N -1.082 121.454 122.820 -0.473 0.000 1.972 135 A HA -0.212 4.151 4.320 0.071 0.000 0.219 135 A C 2.309 179.847 177.584 -0.077 0.000 1.169 135 A CA 1.610 53.525 52.037 -0.204 0.000 0.635 135 A CB -0.654 18.347 19.000 0.002 0.000 0.810 135 A HN 0.573 nan 8.150 nan 0.000 0.446 136 E N -0.003 120.129 120.200 -0.114 0.000 2.072 136 E HA -0.223 4.169 4.350 0.071 0.000 0.191 136 E C 1.954 178.543 176.600 -0.018 0.000 0.985 136 E CA 1.365 57.739 56.400 -0.044 0.000 0.801 136 E CB -0.204 29.459 29.700 -0.061 0.000 0.750 136 E HN 0.761 nan 8.360 nan 0.000 0.452 137 E N -0.606 119.549 120.200 -0.075 0.000 2.077 137 E HA -0.173 4.220 4.350 0.071 0.000 0.193 137 E C 1.563 178.260 176.600 0.161 0.000 0.989 137 E CA 1.028 57.427 56.400 -0.001 0.000 0.800 137 E CB -0.081 29.576 29.700 -0.071 0.000 0.746 137 E HN 0.353 nan 8.360 nan 0.000 0.452 138 W N -0.007 121.299 121.300 0.009 0.000 2.800 138 W HA 0.216 4.917 4.660 0.068 0.000 0.249 138 W C 1.288 177.829 176.519 0.036 0.000 1.294 138 W CA 0.989 58.345 57.345 0.018 0.000 1.402 138 W CB -0.576 28.898 29.460 0.023 0.000 1.126 138 W HN 0.244 nan 8.180 nan 0.000 0.652 139 G N 0.791 109.725 108.800 0.222 0.000 2.246 139 G HA2 -0.264 3.739 3.960 0.071 0.000 0.273 139 G HA3 -0.264 3.739 3.960 0.071 0.000 0.273 139 G C 0.161 175.170 174.900 0.182 0.000 1.055 139 G CA 0.179 45.378 45.100 0.165 0.000 0.851 139 G HN 0.426 nan 8.290 nan 0.000 0.500 140 C N -2.710 116.714 119.300 0.206 0.000 2.971 140 C HA 0.977 5.480 4.460 0.071 0.000 0.310 140 C C -2.117 172.972 174.990 0.164 0.000 1.285 140 C CA -2.447 56.690 59.018 0.199 0.000 1.593 140 C CB 1.584 29.490 27.740 0.277 0.000 2.076 140 C HN 0.227 nan 8.230 nan 0.000 0.472 141 P HA 0.366 nan 4.420 nan 0.000 0.269 141 P C -1.135 176.282 177.300 0.195 0.000 1.215 141 P CA 0.199 63.367 63.100 0.113 0.000 0.780 141 P CB 0.192 31.914 31.700 0.038 0.000 0.898 142 F N 2.694 122.653 119.950 0.016 0.000 2.551 142 F HA 0.672 5.246 4.527 0.079 0.000 0.316 142 F C -1.117 174.679 175.800 -0.007 0.000 1.089 142 F CA -0.893 57.119 58.000 0.020 0.000 0.915 142 F CB 1.373 40.384 39.000 0.018 0.000 1.186 142 F HN 0.146 nan 8.300 nan 0.000 0.456 143 M N 4.429 123.445 119.600 -0.973 0.000 2.371 143 M HA 0.307 4.830 4.480 0.071 0.000 0.287 143 M C -1.419 174.313 176.300 -0.946 0.000 1.149 143 M CA -0.626 54.205 55.300 -0.782 0.000 0.929 143 M CB 2.829 35.193 32.600 -0.392 0.000 1.683 143 M HN 0.531 nan 8.290 nan 0.000 0.470 144 E N 2.134 121.940 120.200 -0.656 0.000 2.174 144 E HA 0.477 4.869 4.350 0.071 0.000 0.282 144 E C -0.545 175.900 176.600 -0.257 0.000 0.992 144 E CA -0.339 55.823 56.400 -0.398 0.000 0.803 144 E CB 1.765 31.336 29.700 -0.215 0.000 1.090 144 E HN 0.653 nan 8.360 nan 0.000 0.396 145 T N -0.627 113.796 114.554 -0.219 0.000 2.930 145 T HA 0.552 4.944 4.350 0.071 0.000 0.290 145 T C -0.257 174.376 174.700 -0.111 0.000 1.052 145 T CA -0.929 61.080 62.100 -0.151 0.000 1.017 145 T CB 1.846 70.628 68.868 -0.143 0.000 1.137 145 T HN 0.221 nan 8.240 nan 0.000 0.511 146 S N -0.493 115.156 115.700 -0.085 0.000 2.500 146 S HA 0.600 5.113 4.470 0.071 0.000 0.301 146 S C 1.122 175.697 174.600 -0.042 0.000 1.092 146 S CA -0.325 57.829 58.200 -0.076 0.000 1.030 146 S CB 1.015 64.151 63.200 -0.107 0.000 1.031 146 S HN 1.119 nan 8.310 nan 0.000 0.483 147 A N 4.323 127.152 122.820 0.016 0.000 2.216 147 A HA 0.087 4.450 4.320 0.071 0.000 0.214 147 A C 1.746 179.389 177.584 0.098 0.000 1.160 147 A CA 0.792 52.903 52.037 0.123 0.000 0.725 147 A CB -0.323 18.847 19.000 0.283 0.000 0.784 147 A HN 0.873 nan 8.150 nan 0.000 0.472 148 K N -0.007 120.284 120.400 -0.182 0.000 2.366 148 K HA 0.010 4.373 4.320 0.071 0.000 0.198 148 K C 0.596 177.132 176.600 -0.107 0.000 1.044 148 K CA 0.688 56.793 56.287 -0.303 0.000 0.973 148 K CB 0.045 32.262 32.500 -0.472 0.000 0.767 148 K HN 0.344 nan 8.250 nan 0.000 0.475 149 S N 0.979 116.645 115.700 -0.057 0.000 2.438 149 S HA 0.177 4.690 4.470 0.071 0.000 0.316 149 S C 0.613 175.221 174.600 0.012 0.000 1.084 149 S CA -0.689 57.492 58.200 -0.031 0.000 1.107 149 S CB 1.464 64.638 63.200 -0.043 0.000 0.981 149 S HN 0.004 nan 8.310 nan 0.000 0.466 150 K N 3.463 123.875 120.400 0.020 0.000 2.147 150 K HA -0.071 4.292 4.320 0.071 0.000 0.205 150 K C 1.962 178.594 176.600 0.053 0.000 1.049 150 K CA 2.520 58.834 56.287 0.045 0.000 0.936 150 K CB -0.774 31.740 32.500 0.023 0.000 0.722 150 K HN 0.783 nan 8.250 nan 0.000 0.446 151 T N -1.465 113.104 114.554 0.025 0.000 2.857 151 T HA -0.084 4.309 4.350 0.071 0.000 0.266 151 T C 1.981 176.695 174.700 0.024 0.000 1.048 151 T CA 1.258 63.372 62.100 0.025 0.000 1.139 151 T CB -0.238 68.632 68.868 0.004 0.000 0.874 151 T HN 0.119 nan 8.240 nan 0.000 0.455 152 M N 0.835 120.438 119.600 0.005 0.000 2.117 152 M HA -0.021 4.501 4.480 0.071 0.000 0.262 152 M C 2.491 178.794 176.300 0.005 0.000 1.065 152 M CA 1.217 56.507 55.300 -0.018 0.000 1.114 152 M CB -0.531 32.044 32.600 -0.043 0.000 1.361 152 M HN 0.143 nan 8.290 nan 0.000 0.408 153 V N 0.217 120.171 119.914 0.065 0.000 2.427 153 V HA -0.235 3.928 4.120 0.071 0.000 0.248 153 V C 1.660 177.901 176.094 0.246 0.000 1.051 153 V CA 1.656 64.046 62.300 0.151 0.000 1.048 153 V CB -0.702 31.255 31.823 0.224 0.000 0.666 153 V HN 0.378 nan 8.190 nan 0.000 0.456 154 D N -0.248 120.292 120.400 0.234 0.000 2.144 154 D HA -0.127 4.556 4.640 0.071 0.000 0.200 154 D C 2.289 178.673 176.300 0.141 0.000 0.978 154 D CA 0.878 55.044 54.000 0.277 0.000 0.833 154 D CB -0.123 40.801 40.800 0.206 0.000 0.961 154 D HN 0.370 nan 8.370 nan 0.000 0.470 155 E N 0.407 120.639 120.200 0.054 0.000 2.110 155 E HA -0.138 4.254 4.350 0.071 0.000 0.193 155 E C 2.181 178.736 176.600 -0.074 0.000 0.988 155 E CA 0.185 56.578 56.400 -0.011 0.000 0.804 155 E CB -0.365 29.316 29.700 -0.031 0.000 0.745 155 E HN 0.229 nan 8.360 nan 0.000 0.458 156 L N 0.309 121.458 121.223 -0.122 0.000 1.970 156 L HA -0.177 4.205 4.340 0.071 0.000 0.212 156 L C 2.198 178.827 176.870 -0.402 0.000 1.071 156 L CA 1.790 56.458 54.840 -0.287 0.000 0.751 156 L CB -0.954 40.870 42.059 -0.392 0.000 0.889 156 L HN -0.028 nan 8.230 nan 0.000 0.432 157 F N -0.066 119.696 119.950 -0.314 0.000 2.216 157 F HA -0.100 4.462 4.527 0.059 0.000 0.300 157 F C 2.469 178.107 175.800 -0.270 0.000 1.085 157 F CA 1.186 58.922 58.000 -0.440 0.000 1.326 157 F CB -1.083 37.284 39.000 -1.054 0.000 1.027 157 F HN 0.238 nan 8.300 nan 0.000 0.497 158 A N -0.198 122.611 122.820 -0.018 0.000 1.877 158 A HA -0.229 4.133 4.320 0.071 0.000 0.216 158 A C 2.084 179.615 177.584 -0.088 0.000 1.186 158 A CA 1.919 53.936 52.037 -0.033 0.000 0.620 158 A CB -0.717 18.280 19.000 -0.004 0.000 0.822 158 A HN 0.303 nan 8.150 nan 0.000 0.443 159 E N -0.297 119.841 120.200 -0.104 0.000 2.150 159 E HA -0.135 4.258 4.350 0.071 0.000 0.193 159 E C 1.601 178.133 176.600 -0.113 0.000 0.985 159 E CA 0.985 57.323 56.400 -0.104 0.000 0.814 159 E CB -0.368 29.269 29.700 -0.106 0.000 0.752 159 E HN 0.448 nan 8.360 nan 0.000 0.466 160 I N -0.405 120.073 120.570 -0.153 0.000 2.286 160 I HA -0.214 3.998 4.170 0.071 0.000 0.248 160 I C 1.968 178.010 176.117 -0.125 0.000 1.115 160 I CA 0.858 62.081 61.300 -0.129 0.000 1.392 160 I CB -0.286 37.613 38.000 -0.168 0.000 1.065 160 I HN 0.019 nan 8.210 nan 0.000 0.418 161 V N 0.965 120.758 119.914 -0.202 0.000 2.287 161 V HA -0.317 3.846 4.120 0.071 0.000 0.248 161 V C 2.644 178.622 176.094 -0.194 0.000 1.053 161 V CA 2.230 64.306 62.300 -0.373 0.000 1.027 161 V CB -0.850 30.673 31.823 -0.500 0.000 0.646 161 V HN 0.399 nan 8.190 nan 0.000 0.447 162 R N -0.380 120.055 120.500 -0.108 0.000 2.091 162 R HA -0.181 4.201 4.340 0.071 0.000 0.238 162 R C 2.424 178.741 176.300 0.029 0.000 1.136 162 R CA 1.431 57.511 56.100 -0.034 0.000 0.959 162 R CB -0.419 29.848 30.300 -0.054 0.000 0.856 162 R HN 0.522 nan 8.270 nan 0.000 0.437 163 Q N 0.378 120.189 119.800 0.019 0.000 2.096 163 Q HA -0.122 4.260 4.340 0.071 0.000 0.204 163 Q C 2.097 178.190 176.000 0.155 0.000 0.982 163 Q CA 1.579 57.441 55.803 0.099 0.000 0.850 163 Q CB -0.184 28.597 28.738 0.071 0.000 0.901 163 Q HN 0.451 nan 8.270 nan 0.000 0.422 164 M N -0.040 119.631 119.600 0.119 0.000 2.296 164 M HA -0.131 4.392 4.480 0.071 0.000 0.265 164 M C 1.411 177.844 176.300 0.222 0.000 1.064 164 M CA 1.115 56.523 55.300 0.180 0.000 1.109 164 M CB -0.219 32.531 32.600 0.250 0.000 1.396 164 M HN 0.236 nan 8.290 nan 0.000 0.430 165 N N -0.985 117.847 118.700 0.220 0.000 2.416 165 N HA -0.126 4.657 4.740 0.071 0.000 0.177 165 N C 1.480 177.112 175.510 0.203 0.000 1.036 165 N CA 0.487 53.666 53.050 0.215 0.000 0.901 165 N CB 0.091 38.697 38.487 0.198 0.000 0.976 165 N HN 0.286 nan 8.380 nan 0.000 0.444 166 Y N 1.732 122.073 120.300 0.067 0.000 2.420 166 Y HA 0.308 4.901 4.550 0.072 0.000 0.292 166 Y C 1.114 177.048 175.900 0.056 0.000 1.119 166 Y CA -0.191 57.941 58.100 0.054 0.000 1.229 166 Y CB -0.242 38.245 38.460 0.045 0.000 1.026 166 Y HN -0.090 nan 8.280 nan 0.000 0.554 167 A N 0.000 122.868 122.820 0.079 0.000 2.254 167 A HA 0.000 4.363 4.320 0.071 0.000 0.244 167 A CA 0.000 52.040 52.037 0.005 0.000 0.836 167 A CB 0.000 19.052 19.000 0.087 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486