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 1z94_1_D DATA FIRST_RESID 2 DATA SEQUENCE PNTIRLHRVL SAPPERVYRA FLDPLALAKW LPPEGFVCKV LEHDARVGGA DATA SEQUENCE YKXEFLAFAS GQKHAFGGRY LELVPGERIR YTDRFDDAGL PGDXITTITL DATA SEQUENCE APLSCGADLS IVQEGIPDAI PPENCYLGWQ QSLKQLAALV EPD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.105 63.100 0.009 0.000 0.800 2 P CB 0.000 31.704 31.700 0.006 0.000 0.726 3 N N -0.613 118.090 118.700 0.005 0.000 2.362 3 N HA 0.600 5.340 4.740 -0.000 0.000 0.299 3 N C -0.900 174.602 175.510 -0.012 0.000 1.170 3 N CA -0.201 52.851 53.050 0.003 0.000 0.825 3 N CB 2.311 40.804 38.487 0.011 0.000 1.299 3 N HN 0.363 nan 8.380 nan 0.000 0.502 4 T N 1.054 115.599 114.554 -0.016 0.000 2.829 4 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 4 T C -0.244 174.423 174.700 -0.055 0.000 0.999 4 T CA -0.315 61.762 62.100 -0.037 0.000 0.983 4 T CB 1.240 70.091 68.868 -0.029 0.000 0.968 4 T HN 0.236 nan 8.240 nan 0.000 0.446 5 I N 2.691 123.187 120.570 -0.123 0.000 2.562 5 I HA 0.553 4.723 4.170 -0.000 0.000 0.301 5 I C -0.214 175.812 176.117 -0.151 0.000 1.003 5 I CA -0.645 60.519 61.300 -0.228 0.000 1.127 5 I CB 1.440 39.156 38.000 -0.474 0.000 1.304 5 I HN 0.486 nan 8.210 nan 0.000 0.446 6 R N 6.235 126.724 120.500 -0.019 0.000 2.574 6 R HA 0.786 5.126 4.340 -0.000 0.000 0.288 6 R C -1.742 174.616 176.300 0.097 0.000 1.004 6 R CA -0.775 55.323 56.100 -0.003 0.000 0.895 6 R CB 1.881 32.196 30.300 0.024 0.000 1.191 6 R HN 0.381 nan 8.270 nan 0.000 0.444 7 L N 1.670 122.893 121.223 0.001 0.000 2.371 7 L HA 0.547 4.887 4.340 -0.000 0.000 0.262 7 L C -0.609 176.321 176.870 0.099 0.000 1.006 7 L CA -0.795 54.084 54.840 0.066 0.000 0.818 7 L CB 2.303 44.359 42.059 -0.005 0.000 1.354 7 L HN 0.570 nan 8.230 nan 0.000 0.415 8 H N 2.789 121.865 119.070 0.010 0.000 2.856 8 H HA 0.612 5.168 4.556 -0.000 0.000 0.355 8 H C -1.511 173.829 175.328 0.020 0.000 1.079 8 H CA -0.827 55.223 56.048 0.004 0.000 1.240 8 H CB 1.790 31.552 29.762 -0.000 0.000 1.701 8 H HN 0.490 nan 8.280 nan 0.000 0.527 9 R N 3.431 123.656 120.500 -0.458 0.000 2.698 9 R HA 0.331 4.671 4.340 -0.000 0.000 0.275 9 R C -1.356 174.704 176.300 -0.400 0.000 1.001 9 R CA -0.979 54.890 56.100 -0.385 0.000 0.896 9 R CB 2.533 32.758 30.300 -0.126 0.000 1.218 9 R HN 0.297 nan 8.270 nan 0.000 0.462 10 V N 4.150 123.894 119.914 -0.283 0.000 2.398 10 V HA 0.494 4.614 4.120 -0.000 0.000 0.286 10 V C -0.029 176.015 176.094 -0.084 0.000 1.026 10 V CA -0.612 61.599 62.300 -0.149 0.000 0.868 10 V CB 1.586 33.353 31.823 -0.094 0.000 0.982 10 V HN 0.449 nan 8.190 nan 0.000 0.443 11 L N 3.439 124.631 121.223 -0.052 0.000 2.346 11 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 11 L C 0.609 177.465 176.870 -0.023 0.000 1.007 11 L CA -0.444 54.373 54.840 -0.038 0.000 0.818 11 L CB 2.222 44.260 42.059 -0.036 0.000 1.284 11 L HN 0.501 nan 8.230 nan 0.000 0.424 12 S N 2.430 118.117 115.700 -0.022 0.000 3.456 12 S HA 0.496 4.966 4.470 -0.000 0.000 0.229 12 S C 0.067 174.661 174.600 -0.011 0.000 1.416 12 S CA -0.290 57.902 58.200 -0.014 0.000 1.197 12 S CB -0.431 62.761 63.200 -0.013 0.000 1.201 12 S HN 0.606 nan 8.310 nan 0.000 0.479 13 A N 2.436 125.251 122.820 -0.008 0.000 2.574 13 A HA 0.749 5.068 4.320 -0.000 0.000 0.297 13 A C -3.064 174.525 177.584 0.009 0.000 1.062 13 A CA -1.833 50.203 52.037 -0.002 0.000 0.686 13 A CB 1.165 20.160 19.000 -0.008 0.000 1.285 13 A HN 0.182 nan 8.150 nan 0.000 0.403 14 P HA 0.200 nan 4.420 nan 0.000 0.269 14 P C -2.182 175.138 177.300 0.034 0.000 1.209 14 P CA -0.851 62.260 63.100 0.018 0.000 0.776 14 P CB 0.411 32.120 31.700 0.015 0.000 0.876 15 P HA -0.205 nan 4.420 nan 0.000 0.216 15 P C 1.521 178.874 177.300 0.088 0.000 1.150 15 P CA 1.539 64.671 63.100 0.053 0.000 0.843 15 P CB 0.049 31.761 31.700 0.021 0.000 0.787 16 E N -0.116 120.118 120.200 0.056 0.000 2.106 16 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 16 E C 2.161 178.852 176.600 0.151 0.000 0.984 16 E CA 1.272 57.721 56.400 0.081 0.000 0.806 16 E CB -0.612 29.103 29.700 0.025 0.000 0.750 16 E HN 0.005 nan 8.360 nan 0.000 0.458 17 R N -0.391 120.170 120.500 0.102 0.000 2.075 17 R HA -0.050 4.289 4.340 -0.000 0.000 0.232 17 R C 2.142 178.508 176.300 0.111 0.000 1.126 17 R CA 1.319 57.473 56.100 0.090 0.000 0.963 17 R CB -0.112 30.216 30.300 0.047 0.000 0.858 17 R HN 0.150 nan 8.270 nan 0.000 0.435 18 V N 0.355 120.342 119.914 0.122 0.000 2.343 18 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 18 V C 1.976 178.253 176.094 0.306 0.000 1.051 18 V CA 1.823 64.212 62.300 0.149 0.000 1.036 18 V CB -0.781 31.128 31.823 0.144 0.000 0.654 18 V HN 0.384 nan 8.190 nan 0.000 0.451 19 Y N 1.356 121.754 120.300 0.164 0.000 2.114 19 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 19 Y C 2.776 178.806 175.900 0.217 0.000 1.165 19 Y CA 2.350 60.556 58.100 0.177 0.000 1.148 19 Y CB -0.291 38.215 38.460 0.076 0.000 0.972 19 Y HN 0.064 nan 8.280 nan 0.000 0.504 20 R N 0.083 120.731 120.500 0.246 0.000 2.105 20 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 20 R C 2.358 178.721 176.300 0.106 0.000 1.135 20 R CA 1.335 57.517 56.100 0.136 0.000 0.967 20 R CB -0.613 29.775 30.300 0.147 0.000 0.861 20 R HN 0.468 nan 8.270 nan 0.000 0.442 21 A N -0.661 122.236 122.820 0.127 0.000 2.070 21 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 21 A C 1.678 179.424 177.584 0.270 0.000 1.159 21 A CA 1.010 53.119 52.037 0.119 0.000 0.656 21 A CB -0.475 18.448 19.000 -0.128 0.000 0.800 21 A HN 0.379 nan 8.150 nan 0.000 0.453 22 F N -0.953 119.117 119.950 0.200 0.000 2.710 22 F HA 0.205 4.732 4.527 -0.000 0.000 0.298 22 F C 1.573 177.423 175.800 0.083 0.000 1.137 22 F CA 0.755 58.913 58.000 0.264 0.000 1.444 22 F CB 0.238 39.324 39.000 0.145 0.000 1.111 22 F HN 0.100 nan 8.300 nan 0.000 0.580 23 L N -2.073 119.218 121.223 0.114 0.000 2.803 23 L HA 0.170 4.510 4.340 -0.000 0.000 0.246 23 L C 0.093 176.979 176.870 0.026 0.000 1.100 23 L CA -0.133 54.709 54.840 0.005 0.000 0.919 23 L CB 0.098 42.039 42.059 -0.197 0.000 1.285 23 L HN -0.249 nan 8.230 nan 0.000 0.522 24 D N 2.522 122.945 120.400 0.038 0.000 2.343 24 D HA 0.070 4.710 4.640 -0.000 0.000 0.255 24 D C -1.465 174.814 176.300 -0.036 0.000 1.187 24 D CA -1.988 52.010 54.000 -0.003 0.000 0.875 24 D CB 1.647 42.463 40.800 0.028 0.000 1.136 24 D HN -0.068 nan 8.370 nan 0.000 0.469 25 P HA -0.129 nan 4.420 nan 0.000 0.218 25 P C 1.686 178.916 177.300 -0.117 0.000 1.149 25 P CA 0.808 63.781 63.100 -0.212 0.000 0.817 25 P CB 0.379 31.750 31.700 -0.549 0.000 0.785 26 L N -1.054 120.119 121.223 -0.083 0.000 2.217 26 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 26 L C 2.732 179.607 176.870 0.008 0.000 1.107 26 L CA 1.263 56.083 54.840 -0.034 0.000 0.783 26 L CB -0.972 41.074 42.059 -0.020 0.000 0.919 26 L HN -0.043 nan 8.230 nan 0.000 0.442 27 A N 0.280 123.127 122.820 0.044 0.000 1.878 27 A HA -0.023 4.297 4.320 -0.000 0.000 0.213 27 A C 2.215 179.879 177.584 0.133 0.000 1.192 27 A CA 0.670 52.799 52.037 0.153 0.000 0.619 27 A CB -0.548 18.577 19.000 0.209 0.000 0.837 27 A HN 0.262 nan 8.150 nan 0.000 0.446 28 L N -0.282 120.926 121.223 -0.024 0.000 2.043 28 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 28 L C 3.015 179.694 176.870 -0.318 0.000 1.075 28 L CA 1.211 55.835 54.840 -0.360 0.000 0.752 28 L CB -0.512 41.437 42.059 -0.184 0.000 0.891 28 L HN 0.439 nan 8.230 nan 0.000 0.432 29 A N -0.474 122.267 122.820 -0.132 0.000 2.019 29 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 29 A C 2.406 179.951 177.584 -0.065 0.000 1.164 29 A CA 1.850 53.842 52.037 -0.074 0.000 0.644 29 A CB -0.329 18.647 19.000 -0.040 0.000 0.805 29 A HN 0.376 nan 8.150 nan 0.000 0.449 30 K N -0.991 119.384 120.400 -0.041 0.000 2.128 30 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 30 K C 1.896 178.529 176.600 0.055 0.000 1.050 30 K CA 1.065 57.361 56.287 0.015 0.000 0.966 30 K CB -0.253 32.286 32.500 0.066 0.000 0.759 30 K HN 0.843 nan 8.250 nan 0.000 0.454 31 W N 0.302 121.570 121.300 -0.054 0.000 2.808 31 W HA 0.084 4.744 4.660 0.000 0.000 0.266 31 W C 1.154 177.617 176.519 -0.093 0.000 1.247 31 W CA -0.250 57.051 57.345 -0.073 0.000 1.440 31 W CB -0.454 28.954 29.460 -0.087 0.000 1.040 31 W HN -0.051 nan 8.180 nan 0.000 0.606 32 L N 2.665 123.325 121.223 -0.939 0.000 2.017 32 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 32 L C -1.082 175.464 176.870 -0.541 0.000 1.073 32 L CA 1.185 55.462 54.840 -0.938 0.000 0.745 32 L CB -1.746 39.841 42.059 -0.787 0.000 0.894 32 L HN -0.310 nan 8.230 nan 0.000 0.432 33 P HA 0.118 nan 4.420 nan 0.000 0.271 33 P C -2.487 174.535 177.300 -0.463 0.000 1.226 33 P CA -1.171 61.414 63.100 -0.859 0.000 0.765 33 P CB 0.433 31.840 31.700 -0.489 0.000 0.835 34 P HA 0.106 nan 4.420 nan 0.000 0.277 34 P C -0.086 177.246 177.300 0.054 0.000 1.276 34 P CA -0.263 62.739 63.100 -0.164 0.000 0.788 34 P CB 0.627 32.210 31.700 -0.196 0.000 1.114 35 E N -0.634 119.612 120.200 0.077 0.000 2.529 35 E HA 0.174 4.524 4.350 -0.000 0.000 0.259 35 E C 1.116 177.761 176.600 0.075 0.000 0.966 35 E CA 0.966 57.406 56.400 0.067 0.000 0.937 35 E CB -0.655 29.071 29.700 0.043 0.000 0.923 35 E HN 0.812 nan 8.360 nan 0.000 0.468 36 G N 2.580 111.366 108.800 -0.023 0.000 2.179 36 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 36 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 36 G C -0.200 174.535 174.900 -0.274 0.000 0.977 36 G CA -0.131 44.883 45.100 -0.144 0.000 0.641 36 G HN 0.413 nan 8.290 nan 0.000 0.533 37 F N -0.032 119.890 119.950 -0.047 0.000 2.522 37 F HA 0.691 5.217 4.527 -0.000 0.000 0.324 37 F C 0.601 176.359 175.800 -0.071 0.000 1.077 37 F CA -0.575 57.393 58.000 -0.052 0.000 0.944 37 F CB 2.206 41.081 39.000 -0.209 0.000 1.175 37 F HN 0.320 nan 8.300 nan 0.000 0.468 38 V N -0.440 119.609 119.914 0.226 0.000 2.919 38 V HA 0.714 4.834 4.120 -0.000 0.000 0.316 38 V C -0.950 175.273 176.094 0.215 0.000 1.077 38 V CA -1.129 61.253 62.300 0.137 0.000 0.977 38 V CB 1.460 33.363 31.823 0.134 0.000 1.039 38 V HN 0.931 nan 8.190 nan 0.000 0.441 39 C N 3.059 122.458 119.300 0.165 0.000 2.455 39 C HA 0.876 5.336 4.460 -0.000 0.000 0.320 39 C C -0.409 174.648 174.990 0.111 0.000 1.226 39 C CA -0.430 58.735 59.018 0.245 0.000 1.569 39 C CB 1.065 28.953 27.740 0.246 0.000 2.200 39 C HN 1.129 nan 8.230 nan 0.000 0.491 40 K N 4.270 124.713 120.400 0.072 0.000 2.323 40 K HA 0.688 5.008 4.320 -0.000 0.000 0.259 40 K C -1.352 175.194 176.600 -0.090 0.000 0.947 40 K CA -0.389 55.897 56.287 -0.001 0.000 0.819 40 K CB 1.346 33.850 32.500 0.005 0.000 1.109 40 K HN 0.512 nan 8.250 nan 0.000 0.429 41 V N 7.034 126.899 119.914 -0.081 0.000 2.364 41 V HA 0.180 4.300 4.120 -0.000 0.000 0.272 41 V C 0.766 176.815 176.094 -0.074 0.000 1.036 41 V CA -0.639 61.590 62.300 -0.118 0.000 0.880 41 V CB 1.027 32.817 31.823 -0.055 0.000 0.991 41 V HN 0.741 nan 8.190 nan 0.000 0.460 42 L N 2.820 123.953 121.223 -0.149 0.000 2.130 42 L HA 0.353 4.693 4.340 -0.000 0.000 0.200 42 L C 0.983 177.790 176.870 -0.105 0.000 1.075 42 L CA 1.313 56.081 54.840 -0.119 0.000 0.768 42 L CB -0.331 41.632 42.059 -0.161 0.000 0.933 42 L HN 0.679 nan 8.230 nan 0.000 0.451 43 E N -0.711 119.407 120.200 -0.137 0.000 2.314 43 E HA 0.328 4.678 4.350 -0.000 0.000 0.272 43 E C -1.243 175.324 176.600 -0.055 0.000 0.884 43 E CA -0.432 55.877 56.400 -0.150 0.000 0.753 43 E CB 1.546 31.169 29.700 -0.128 0.000 1.213 43 E HN 0.383 nan 8.360 nan 0.000 0.432 44 H N 0.802 119.887 119.070 0.026 0.000 2.600 44 H HA 0.280 4.836 4.556 -0.000 0.000 0.224 44 H C -1.361 174.066 175.328 0.165 0.000 1.413 44 H CA -0.853 55.273 56.048 0.130 0.000 1.401 44 H CB 0.101 29.917 29.762 0.091 0.000 1.772 44 H HN 0.154 nan 8.280 nan 0.000 0.528 45 D N 2.668 123.192 120.400 0.207 0.000 2.453 45 D HA 0.270 4.910 4.640 -0.000 0.000 0.223 45 D C 0.195 176.645 176.300 0.249 0.000 1.183 45 D CA -0.366 53.735 54.000 0.169 0.000 0.933 45 D CB 0.239 41.102 40.800 0.106 0.000 1.038 45 D HN 0.695 nan 8.370 nan 0.000 0.513 46 A N 5.748 128.632 122.820 0.106 0.000 2.981 46 A HA 0.366 4.686 4.320 -0.000 0.000 0.280 46 A C 0.355 177.839 177.584 -0.166 0.000 1.743 46 A CA -0.267 51.642 52.037 -0.212 0.000 1.430 46 A CB -0.522 18.357 19.000 -0.203 0.000 1.085 46 A HN 0.637 nan 8.150 nan 0.000 0.597 47 R N -0.622 119.833 120.500 -0.075 0.000 2.690 47 R HA 0.463 4.803 4.340 -0.000 0.000 0.269 47 R C -1.543 174.807 176.300 0.084 0.000 1.037 47 R CA -0.999 55.098 56.100 -0.004 0.000 0.877 47 R CB 0.508 30.825 30.300 0.028 0.000 1.255 47 R HN -0.029 nan 8.270 nan 0.000 0.467 48 V N 2.042 122.000 119.914 0.074 0.000 2.584 48 V HA 0.166 4.286 4.120 -0.000 0.000 0.303 48 V C 1.631 177.787 176.094 0.103 0.000 1.035 48 V CA 2.086 64.448 62.300 0.102 0.000 1.172 48 V CB 0.343 32.208 31.823 0.069 0.000 0.896 48 V HN 1.130 nan 8.190 nan 0.000 0.486 49 G N 3.668 112.540 108.800 0.120 0.000 2.234 49 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.260 49 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.260 49 G C 0.643 175.605 174.900 0.103 0.000 0.987 49 G CA 0.059 45.213 45.100 0.090 0.000 0.625 49 G HN 1.467 nan 8.290 nan 0.000 0.532 50 G N 0.521 109.416 108.800 0.158 0.000 2.491 50 G HA2 0.618 4.578 3.960 -0.000 0.000 0.238 50 G HA3 0.618 4.578 3.960 -0.000 0.000 0.238 50 G C 0.503 175.504 174.900 0.168 0.000 1.277 50 G CA 0.850 46.057 45.100 0.177 0.000 0.851 50 G HN 1.572 nan 8.290 nan 0.000 0.573 51 A N 1.172 124.057 122.820 0.108 0.000 2.340 51 A HA 0.591 4.911 4.320 -0.000 0.000 0.268 51 A C -1.023 176.620 177.584 0.099 0.000 1.100 51 A CA -0.379 51.694 52.037 0.060 0.000 0.803 51 A CB 0.713 19.724 19.000 0.018 0.000 1.043 51 A HN 0.828 nan 8.150 nan 0.000 0.488 52 Y N 1.821 122.020 120.300 -0.168 0.000 2.361 52 Y HA 0.640 5.189 4.550 -0.000 0.000 0.337 52 Y C -0.258 175.503 175.900 -0.232 0.000 0.965 52 Y CA -0.659 57.300 58.100 -0.234 0.000 1.091 52 Y CB 1.268 39.441 38.460 -0.477 0.000 1.182 52 Y HN 0.721 nan 8.280 nan 0.000 0.450 56 F N 1.555 121.702 119.950 0.329 0.000 2.421 56 F HA 0.561 5.088 4.527 -0.000 0.000 0.337 56 F C -0.340 175.674 175.800 0.357 0.000 1.105 56 F CA -1.151 57.031 58.000 0.303 0.000 1.049 56 F CB 1.278 40.390 39.000 0.186 0.000 1.139 56 F HN 0.361 nan 8.300 nan 0.000 0.479 57 L N 2.615 124.179 121.223 0.568 0.000 2.362 57 L HA 0.660 5.000 4.340 -0.000 0.000 0.275 57 L C -0.065 177.043 176.870 0.397 0.000 0.998 57 L CA -0.804 54.274 54.840 0.396 0.000 0.820 57 L CB 1.666 43.858 42.059 0.223 0.000 1.270 57 L HN 0.701 nan 8.230 nan 0.000 0.415 58 A N 2.162 125.106 122.820 0.207 0.000 2.451 58 A HA 0.187 4.507 4.320 -0.000 0.000 0.266 58 A C 0.791 178.312 177.584 -0.105 0.000 1.119 58 A CA -0.023 51.825 52.037 -0.315 0.000 0.786 58 A CB -0.281 18.537 19.000 -0.303 0.000 1.061 58 A HN 0.732 nan 8.150 nan 0.000 0.503 59 F N 3.161 122.971 119.950 -0.234 0.000 2.171 59 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 59 F C 2.235 177.970 175.800 -0.109 0.000 1.090 59 F CA 2.001 59.928 58.000 -0.121 0.000 1.293 59 F CB -0.176 38.763 39.000 -0.102 0.000 1.013 59 F HN 0.596 nan 8.300 nan 0.000 0.486 60 A N -0.588 122.154 122.820 -0.130 0.000 1.873 60 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 60 A C 2.319 179.789 177.584 -0.191 0.000 1.186 60 A CA 2.153 54.091 52.037 -0.164 0.000 0.616 60 A CB -1.200 17.746 19.000 -0.091 0.000 0.823 60 A HN 0.445 nan 8.150 nan 0.000 0.442 61 S N -2.729 112.879 115.700 -0.155 0.000 2.470 61 S HA 0.389 4.859 4.470 -0.000 0.000 0.222 61 S C 1.528 176.053 174.600 -0.124 0.000 1.024 61 S CA 1.180 59.308 58.200 -0.120 0.000 0.931 61 S CB 0.001 63.155 63.200 -0.077 0.000 0.791 61 S HN 1.947 nan 8.310 nan 0.000 0.513 62 G N 0.843 109.563 108.800 -0.133 0.000 2.157 62 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 62 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 62 G C -0.035 174.831 174.900 -0.057 0.000 0.979 62 G CA 0.246 45.284 45.100 -0.103 0.000 0.650 62 G HN 0.794 nan 8.290 nan 0.000 0.529 63 Q N 1.217 120.986 119.800 -0.053 0.000 2.247 63 Q HA 0.456 4.796 4.340 -0.000 0.000 0.288 63 Q C 0.538 176.462 176.000 -0.127 0.000 1.079 63 Q CA 0.647 56.397 55.803 -0.088 0.000 0.932 63 Q CB 0.277 28.986 28.738 -0.048 0.000 1.133 63 Q HN 0.491 nan 8.270 nan 0.000 0.377 64 K N 3.359 123.639 120.400 -0.200 0.000 2.098 64 K HA 0.350 4.670 4.320 -0.000 0.000 0.261 64 K C -0.840 175.532 176.600 -0.380 0.000 0.987 64 K CA -0.750 55.449 56.287 -0.147 0.000 0.916 64 K CB 0.976 33.445 32.500 -0.052 0.000 1.039 64 K HN 0.652 nan 8.250 nan 0.000 0.455 65 H N 0.425 119.613 119.070 0.196 0.000 3.162 65 H HA 0.240 4.796 4.556 -0.000 0.000 0.309 65 H C -1.030 174.477 175.328 0.299 0.000 1.156 65 H CA -0.629 55.551 56.048 0.220 0.000 1.586 65 H CB 1.437 31.323 29.762 0.206 0.000 1.740 65 H HN 0.715 nan 8.280 nan 0.000 0.525 66 A N 3.532 126.536 122.820 0.307 0.000 2.304 66 A HA 0.731 5.051 4.320 -0.000 0.000 0.301 66 A C -0.593 177.141 177.584 0.250 0.000 1.132 66 A CA -0.343 51.776 52.037 0.137 0.000 0.819 66 A CB 0.248 19.255 19.000 0.012 0.000 1.094 66 A HN 0.526 nan 8.150 nan 0.000 0.492 67 F N -0.967 118.864 119.950 -0.199 0.000 2.693 67 F HA 0.853 5.380 4.527 -0.000 0.000 0.309 67 F C -0.080 175.508 175.800 -0.352 0.000 1.129 67 F CA -0.337 57.438 58.000 -0.374 0.000 0.948 67 F CB 1.041 39.497 39.000 -0.908 0.000 1.315 67 F HN 1.083 nan 8.300 nan 0.000 0.447 68 G N -0.739 107.972 108.800 -0.149 0.000 2.550 68 G HA2 0.745 4.705 3.960 -0.000 0.000 0.293 68 G HA3 0.745 4.705 3.960 -0.000 0.000 0.293 68 G C -1.240 173.698 174.900 0.064 0.000 1.402 68 G CA -0.267 44.742 45.100 -0.153 0.000 0.784 68 G HN 1.762 nan 8.290 nan 0.000 0.482 69 G N -1.152 107.720 108.800 0.120 0.000 2.428 69 G HA2 0.619 4.579 3.960 -0.000 0.000 0.305 69 G HA3 0.619 4.579 3.960 -0.000 0.000 0.305 69 G C -1.823 173.079 174.900 0.003 0.000 1.260 69 G CA -0.792 44.360 45.100 0.087 0.000 0.853 69 G HN 0.583 nan 8.290 nan 0.000 0.480 70 R N -0.712 119.760 120.500 -0.046 0.000 2.686 70 R HA 0.406 4.746 4.340 -0.000 0.000 0.286 70 R C -1.535 174.700 176.300 -0.108 0.000 0.969 70 R CA -0.697 55.358 56.100 -0.076 0.000 0.898 70 R CB 1.931 32.235 30.300 0.007 0.000 1.183 70 R HN 0.502 nan 8.270 nan 0.000 0.456 71 Y N 2.447 122.768 120.300 0.034 0.000 2.436 71 Y HA 0.116 4.666 4.550 -0.000 0.000 0.343 71 Y C 1.617 177.544 175.900 0.045 0.000 1.008 71 Y CA 0.007 58.127 58.100 0.033 0.000 1.241 71 Y CB 0.586 39.042 38.460 -0.006 0.000 1.153 71 Y HN 0.454 nan 8.280 nan 0.000 0.521 72 L N 1.333 122.669 121.223 0.189 0.000 2.253 72 L HA 0.177 4.517 4.340 -0.000 0.000 0.205 72 L C 0.561 177.494 176.870 0.106 0.000 1.078 72 L CA 0.614 55.521 54.840 0.112 0.000 0.805 72 L CB 0.372 42.468 42.059 0.062 0.000 0.963 72 L HN 0.521 nan 8.230 nan 0.000 0.459 73 E N 0.467 120.743 120.200 0.127 0.000 2.308 73 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 73 E C -1.585 175.086 176.600 0.119 0.000 0.890 73 E CA -0.455 56.003 56.400 0.098 0.000 0.754 73 E CB 1.958 31.697 29.700 0.066 0.000 1.207 73 E HN -0.000 nan 8.360 nan 0.000 0.426 74 L N 4.190 125.473 121.223 0.101 0.000 2.504 74 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 74 L C -1.293 175.655 176.870 0.129 0.000 0.975 74 L CA -0.887 54.038 54.840 0.141 0.000 0.864 74 L CB 1.924 44.033 42.059 0.083 0.000 1.212 74 L HN 0.307 nan 8.230 nan 0.000 0.416 75 V N 3.722 123.715 119.914 0.132 0.000 2.380 75 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 75 V C -2.212 173.703 176.094 -0.297 0.000 1.015 75 V CA -1.887 60.396 62.300 -0.029 0.000 0.834 75 V CB 1.702 33.508 31.823 -0.029 0.000 1.009 75 V HN 0.520 nan 8.190 nan 0.000 0.428 76 P HA -0.003 nan 4.420 nan 0.000 0.257 76 P C 1.147 177.911 177.300 -0.893 0.000 1.153 76 P CA 1.798 64.254 63.100 -1.073 0.000 0.762 76 P CB 0.301 31.743 31.700 -0.431 0.000 0.743 77 G N 3.002 111.071 108.800 -1.217 0.000 2.180 77 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 77 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 77 G C 0.612 175.405 174.900 -0.179 0.000 0.989 77 G CA 0.742 45.611 45.100 -0.384 0.000 0.692 77 G HN 0.612 nan 8.290 nan 0.000 0.526 78 E N -1.921 118.171 120.200 -0.179 0.000 2.583 78 E HA 0.215 4.565 4.350 -0.000 0.000 0.204 78 E C 0.927 177.536 176.600 0.014 0.000 0.860 78 E CA -0.178 56.189 56.400 -0.056 0.000 1.473 78 E CB 0.992 30.647 29.700 -0.076 0.000 1.469 78 E HN 0.346 nan 8.360 nan 0.000 0.788 79 R N 0.901 121.444 120.500 0.072 0.000 2.594 79 R HA 0.512 4.852 4.340 -0.000 0.000 0.265 79 R C -2.025 174.379 176.300 0.172 0.000 1.070 79 R CA -0.358 55.794 56.100 0.087 0.000 0.909 79 R CB 1.435 31.756 30.300 0.035 0.000 1.243 79 R HN -0.042 nan 8.270 nan 0.000 0.455 80 I N 2.985 123.611 120.570 0.094 0.000 2.607 80 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 80 I C -0.854 175.336 176.117 0.123 0.000 1.129 80 I CA -0.751 60.623 61.300 0.124 0.000 1.042 80 I CB 2.417 40.453 38.000 0.061 0.000 1.242 80 I HN 0.503 nan 8.210 nan 0.000 0.421 81 R N 6.161 126.762 120.500 0.169 0.000 2.502 81 R HA 0.588 4.927 4.340 -0.000 0.000 0.298 81 R C -1.976 174.421 176.300 0.163 0.000 1.018 81 R CA -0.514 55.631 56.100 0.075 0.000 0.899 81 R CB 1.403 31.716 30.300 0.021 0.000 1.181 81 R HN 0.609 nan 8.270 nan 0.000 0.444 82 Y N -0.292 120.000 120.300 -0.013 0.000 2.588 82 Y HA 0.609 5.159 4.550 -0.000 0.000 0.343 82 Y C -0.588 175.258 175.900 -0.089 0.000 1.065 82 Y CA -1.161 56.878 58.100 -0.101 0.000 1.038 82 Y CB 1.179 39.447 38.460 -0.321 0.000 1.297 82 Y HN 0.497 nan 8.280 nan 0.000 0.467 83 T N -0.778 113.775 114.554 -0.002 0.000 2.918 83 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 83 T C -1.111 173.639 174.700 0.084 0.000 1.001 83 T CA -0.391 61.693 62.100 -0.027 0.000 1.041 83 T CB 1.725 70.591 68.868 -0.003 0.000 1.028 83 T HN 0.787 nan 8.240 nan 0.000 0.511 84 D N 0.399 120.823 120.400 0.040 0.000 2.947 84 D HA 0.345 4.985 4.640 -0.000 0.000 0.224 84 D C -1.060 175.230 176.300 -0.017 0.000 1.230 84 D CA -0.619 53.428 54.000 0.080 0.000 0.871 84 D CB 1.865 42.721 40.800 0.093 0.000 1.671 84 D HN 0.879 nan 8.370 nan 0.000 0.507 85 R N 2.131 122.602 120.500 -0.049 0.000 2.535 85 R HA 0.397 4.737 4.340 -0.000 0.000 0.274 85 R C -1.430 174.832 176.300 -0.063 0.000 1.090 85 R CA -0.695 55.382 56.100 -0.038 0.000 0.930 85 R CB 0.233 30.545 30.300 0.020 0.000 1.223 85 R HN 0.089 nan 8.270 nan 0.000 0.441 86 F N 1.141 121.137 119.950 0.076 0.000 2.375 86 F HA 0.193 4.720 4.527 -0.000 0.000 0.333 86 F C 0.553 176.393 175.800 0.066 0.000 1.104 86 F CA -0.103 57.951 58.000 0.089 0.000 1.149 86 F CB 1.155 40.183 39.000 0.046 0.000 1.190 86 F HN 0.538 nan 8.300 nan 0.000 0.533 87 D N 2.513 123.080 120.400 0.277 0.000 2.600 87 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 87 D C -1.002 175.383 176.300 0.141 0.000 1.119 87 D CA 0.441 54.532 54.000 0.153 0.000 1.051 87 D CB -0.278 40.582 40.800 0.100 0.000 1.106 87 D HN 0.269 nan 8.370 nan 0.000 0.491 88 D N 0.490 120.970 120.400 0.133 0.000 2.732 88 D HA 0.443 5.083 4.640 -0.000 0.000 0.229 88 D C -0.052 176.288 176.300 0.067 0.000 1.152 88 D CA -0.736 53.320 54.000 0.093 0.000 0.854 88 D CB 1.715 42.569 40.800 0.090 0.000 1.590 88 D HN 0.176 nan 8.370 nan 0.000 0.468 89 A N -0.008 122.840 122.820 0.047 0.000 2.366 89 A HA 0.542 4.862 4.320 -0.000 0.000 0.249 89 A C 1.354 178.959 177.584 0.034 0.000 1.084 89 A CA 0.701 52.760 52.037 0.036 0.000 0.794 89 A CB -0.010 19.006 19.000 0.027 0.000 1.034 89 A HN 0.961 nan 8.150 nan 0.000 0.491 90 G N -0.888 107.929 108.800 0.029 0.000 2.184 90 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.264 90 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.264 90 G C 0.074 174.993 174.900 0.032 0.000 0.975 90 G CA 0.672 45.788 45.100 0.026 0.000 0.642 90 G HN 1.075 nan 8.290 nan 0.000 0.536 91 L N 1.128 122.377 121.223 0.043 0.000 2.594 91 L HA 0.288 4.628 4.340 -0.000 0.000 0.245 91 L C -0.614 176.288 176.870 0.053 0.000 1.460 91 L CA -1.203 53.669 54.840 0.054 0.000 0.865 91 L CB 1.218 43.325 42.059 0.079 0.000 1.131 91 L HN 0.042 nan 8.230 nan 0.000 0.506 92 P HA -0.030 nan 4.420 nan 0.000 0.218 92 P C 0.878 178.196 177.300 0.031 0.000 1.152 92 P CA 0.511 63.631 63.100 0.032 0.000 0.826 92 P CB 0.413 32.127 31.700 0.024 0.000 0.790 93 G N 0.913 109.730 108.800 0.030 0.000 2.606 93 G HA2 0.324 4.284 3.960 -0.000 0.000 0.252 93 G HA3 0.324 4.284 3.960 -0.000 0.000 0.252 93 G C -0.586 174.332 174.900 0.029 0.000 1.206 93 G CA -0.206 44.909 45.100 0.024 0.000 0.861 93 G HN 0.304 nan 8.290 nan 0.000 0.561 97 T N 2.807 117.110 114.554 -0.419 0.000 2.848 97 T HA 0.816 5.166 4.350 -0.000 0.000 0.285 97 T C -0.345 174.118 174.700 -0.396 0.000 0.995 97 T CA -0.003 61.857 62.100 -0.399 0.000 0.970 97 T CB 1.718 70.344 68.868 -0.402 0.000 0.976 97 T HN 1.089 nan 8.240 nan 0.000 0.441 98 T N 2.857 117.276 114.554 -0.225 0.000 2.812 98 T HA 0.690 5.039 4.350 -0.000 0.000 0.282 98 T C -0.706 173.913 174.700 -0.136 0.000 0.990 98 T CA -0.753 61.259 62.100 -0.147 0.000 0.960 98 T CB 0.555 69.362 68.868 -0.101 0.000 0.948 98 T HN 0.460 nan 8.240 nan 0.000 0.438 99 I N 4.088 124.582 120.570 -0.126 0.000 2.359 99 I HA 0.508 4.678 4.170 -0.000 0.000 0.294 99 I C 0.731 176.773 176.117 -0.126 0.000 0.987 99 I CA -0.173 61.005 61.300 -0.203 0.000 1.225 99 I CB 2.019 39.729 38.000 -0.482 0.000 1.366 99 I HN 0.945 nan 8.210 nan 0.000 0.466 100 T N 5.236 119.735 114.554 -0.093 0.000 2.848 100 T HA 0.844 5.194 4.350 -0.000 0.000 0.285 100 T C -0.689 174.000 174.700 -0.019 0.000 0.995 100 T CA -0.740 61.336 62.100 -0.041 0.000 0.970 100 T CB 0.894 69.743 68.868 -0.031 0.000 0.976 100 T HN 0.311 nan 8.240 nan 0.000 0.441 101 L N 2.170 123.395 121.223 0.002 0.000 2.354 101 L HA 0.918 5.258 4.340 -0.000 0.000 0.269 101 L C -0.131 176.746 176.870 0.012 0.000 1.005 101 L CA -1.121 53.730 54.840 0.020 0.000 0.819 101 L CB 2.135 44.221 42.059 0.046 0.000 1.311 101 L HN 1.047 nan 8.230 nan 0.000 0.423 102 A N 2.820 125.651 122.820 0.019 0.000 2.515 102 A HA 0.897 5.217 4.320 -0.000 0.000 0.298 102 A C -2.857 174.735 177.584 0.014 0.000 1.059 102 A CA -1.377 50.666 52.037 0.010 0.000 0.698 102 A CB 1.893 20.901 19.000 0.013 0.000 1.289 102 A HN 0.361 nan 8.150 nan 0.000 0.404 103 P HA 0.594 nan 4.420 nan 0.000 0.274 103 P C -0.965 176.342 177.300 0.011 0.000 1.237 103 P CA -0.060 63.044 63.100 0.007 0.000 0.793 103 P CB 0.995 32.695 31.700 -0.001 0.000 0.977 104 L N 0.489 121.718 121.223 0.010 0.000 2.465 104 L HA 0.209 4.549 4.340 -0.000 0.000 0.257 104 L C 1.726 178.600 176.870 0.007 0.000 0.988 104 L CA -0.625 54.222 54.840 0.011 0.000 0.827 104 L CB 2.012 44.080 42.059 0.016 0.000 1.397 104 L HN 0.348 nan 8.230 nan 0.000 0.410 105 S N -1.010 114.693 115.700 0.006 0.000 2.399 105 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 105 S C 1.675 176.277 174.600 0.003 0.000 1.022 105 S CA 1.147 59.349 58.200 0.004 0.000 0.983 105 S CB -0.648 62.554 63.200 0.003 0.000 0.803 105 S HN 0.871 nan 8.310 nan 0.000 0.480 106 C N -0.091 119.211 119.300 0.003 0.000 2.481 106 C HA 0.698 5.158 4.460 -0.000 0.000 0.275 106 C C 1.908 176.898 174.990 -0.000 0.000 1.419 106 C CA -0.013 59.005 59.018 0.001 0.000 1.773 106 C CB -1.020 26.720 27.740 0.000 0.000 1.862 106 C HN 0.821 nan 8.230 nan 0.000 0.530 107 G N 0.573 109.374 108.800 0.002 0.000 1.924 107 G HA2 0.486 4.446 3.960 -0.000 0.000 0.077 107 G HA3 0.486 4.446 3.960 -0.000 0.000 0.077 107 G C -0.482 174.422 174.900 0.008 0.000 1.448 107 G CA 0.316 45.418 45.100 0.003 0.000 1.087 107 G HN 1.551 nan 8.290 nan 0.000 0.304 108 A N -0.237 122.587 122.820 0.007 0.000 2.594 108 A HA 0.664 4.984 4.320 -0.000 0.000 0.295 108 A C -2.092 175.502 177.584 0.015 0.000 1.071 108 A CA 0.115 52.161 52.037 0.016 0.000 0.685 108 A CB 1.858 20.873 19.000 0.025 0.000 1.285 108 A HN 0.570 nan 8.150 nan 0.000 0.405 109 D N 1.525 121.946 120.400 0.035 0.000 2.280 109 D HA 0.471 5.111 4.640 -0.000 0.000 0.236 109 D C -1.480 174.859 176.300 0.066 0.000 1.082 109 D CA -0.191 53.846 54.000 0.063 0.000 0.834 109 D CB 1.372 42.243 40.800 0.118 0.000 1.100 109 D HN 0.409 nan 8.370 nan 0.000 0.486 110 L N 2.810 124.061 121.223 0.048 0.000 2.322 110 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 110 L C -1.224 175.710 176.870 0.105 0.000 1.014 110 L CA -0.226 54.647 54.840 0.055 0.000 0.815 110 L CB 1.796 43.882 42.059 0.045 0.000 1.247 110 L HN 0.165 nan 8.230 nan 0.000 0.421 111 S N 5.903 121.640 115.700 0.061 0.000 2.532 111 S HA 0.745 5.215 4.470 -0.000 0.000 0.299 111 S C -0.652 173.915 174.600 -0.054 0.000 1.105 111 S CA -0.418 57.809 58.200 0.046 0.000 1.018 111 S CB 1.259 64.475 63.200 0.027 0.000 1.021 111 S HN 0.532 nan 8.310 nan 0.000 0.483 112 I N 2.268 122.776 120.570 -0.103 0.000 2.545 112 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 112 I C -0.974 175.008 176.117 -0.225 0.000 1.040 112 I CA -0.988 60.181 61.300 -0.219 0.000 1.068 112 I CB 2.095 39.853 38.000 -0.402 0.000 1.251 112 I HN 0.368 nan 8.210 nan 0.000 0.424 113 V N 6.366 126.150 119.914 -0.216 0.000 2.569 113 V HA 0.447 4.567 4.120 -0.000 0.000 0.301 113 V C -1.245 174.736 176.094 -0.189 0.000 1.044 113 V CA -0.084 62.109 62.300 -0.178 0.000 0.874 113 V CB 1.912 33.665 31.823 -0.117 0.000 1.002 113 V HN 0.866 nan 8.190 nan 0.000 0.424 114 Q N 5.267 124.959 119.800 -0.180 0.000 2.339 114 Q HA 0.529 4.869 4.340 -0.000 0.000 0.268 114 Q C -0.665 175.282 176.000 -0.089 0.000 1.027 114 Q CA -0.533 55.194 55.803 -0.126 0.000 0.759 114 Q CB 1.593 30.291 28.738 -0.066 0.000 1.244 114 Q HN 0.920 nan 8.270 nan 0.000 0.464 115 E N 1.820 121.974 120.200 -0.077 0.000 2.281 115 E HA 0.702 5.052 4.350 -0.000 0.000 0.262 115 E C 0.177 176.756 176.600 -0.036 0.000 0.933 115 E CA -0.791 55.578 56.400 -0.052 0.000 0.809 115 E CB 1.612 31.281 29.700 -0.050 0.000 1.242 115 E HN 0.699 nan 8.360 nan 0.000 0.418 116 G N 1.093 109.880 108.800 -0.021 0.000 2.141 116 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 116 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 116 G C 0.056 174.960 174.900 0.007 0.000 0.982 116 G CA -0.025 45.070 45.100 -0.008 0.000 0.662 116 G HN 0.502 nan 8.290 nan 0.000 0.527 117 I N 1.964 122.538 120.570 0.007 0.000 2.581 117 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 117 I C -1.626 174.505 176.117 0.024 0.000 1.129 117 I CA -1.760 59.554 61.300 0.024 0.000 1.397 117 I CB 0.630 38.639 38.000 0.015 0.000 1.399 117 I HN -0.105 nan 8.210 nan 0.000 0.537 118 P HA -0.054 nan 4.420 nan 0.000 0.262 118 P C 0.064 177.376 177.300 0.020 0.000 1.182 118 P CA 0.152 63.269 63.100 0.028 0.000 0.761 118 P CB 0.455 32.177 31.700 0.036 0.000 0.795 119 D N 2.732 123.143 120.400 0.017 0.000 2.271 119 D HA -0.171 4.469 4.640 -0.000 0.000 0.207 119 D C 1.839 178.148 176.300 0.015 0.000 0.983 119 D CA 1.510 55.520 54.000 0.016 0.000 0.878 119 D CB -0.339 40.470 40.800 0.015 0.000 0.920 119 D HN 0.367 nan 8.370 nan 0.000 0.479 120 A N 0.284 123.112 122.820 0.013 0.000 2.015 120 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 120 A C 0.998 178.583 177.584 0.002 0.000 1.163 120 A CA 0.428 52.469 52.037 0.008 0.000 0.646 120 A CB -0.069 18.935 19.000 0.007 0.000 0.806 120 A HN 0.095 nan 8.150 nan 0.000 0.448 121 I N 1.812 122.384 120.570 0.002 0.000 2.312 121 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 121 I C -2.448 173.674 176.117 0.008 0.000 1.031 121 I CA -2.999 58.297 61.300 -0.006 0.000 1.293 121 I CB 0.385 38.380 38.000 -0.008 0.000 1.403 121 I HN 0.075 nan 8.210 nan 0.000 0.484 122 P HA 0.167 nan 4.420 nan 0.000 0.265 122 P C -2.227 175.100 177.300 0.045 0.000 1.222 122 P CA -1.235 61.884 63.100 0.032 0.000 0.767 122 P CB 0.466 32.186 31.700 0.034 0.000 0.801 123 P HA -0.241 nan 4.420 nan 0.000 0.217 123 P C 1.599 178.983 177.300 0.139 0.000 1.151 123 P CA 1.693 64.822 63.100 0.049 0.000 0.849 123 P CB -0.117 31.632 31.700 0.082 0.000 0.787 124 E N -0.703 119.620 120.200 0.206 0.000 2.118 124 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 124 E C 1.494 178.217 176.600 0.206 0.000 0.992 124 E CA 1.340 57.901 56.400 0.268 0.000 0.804 124 E CB -1.087 28.706 29.700 0.157 0.000 0.741 124 E HN 0.195 nan 8.360 nan 0.000 0.458 125 N N 0.793 119.562 118.700 0.115 0.000 2.166 125 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 125 N C 1.811 177.367 175.510 0.077 0.000 1.019 125 N CA 1.436 54.531 53.050 0.075 0.000 0.856 125 N CB -0.671 37.830 38.487 0.023 0.000 0.993 125 N HN 0.319 nan 8.380 nan 0.000 0.426 126 C N -0.178 119.164 119.300 0.070 0.000 2.440 126 C HA -0.047 4.413 4.460 -0.000 0.000 0.278 126 C C 2.326 177.436 174.990 0.200 0.000 1.295 126 C CA -0.027 59.042 59.018 0.086 0.000 1.738 126 C CB -1.286 26.474 27.740 0.033 0.000 1.987 126 C HN 0.384 nan 8.230 nan 0.000 0.492 127 Y N 1.336 121.756 120.300 0.201 0.000 2.145 127 Y HA -0.124 4.426 4.550 -0.000 0.000 0.286 127 Y C 2.404 178.416 175.900 0.185 0.000 1.145 127 Y CA 1.380 59.601 58.100 0.202 0.000 1.148 127 Y CB -0.828 37.704 38.460 0.120 0.000 0.981 127 Y HN 0.240 nan 8.280 nan 0.000 0.507 128 L N -1.127 120.269 121.223 0.287 0.000 2.012 128 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 128 L C 2.697 179.652 176.870 0.142 0.000 1.073 128 L CA 1.451 56.398 54.840 0.180 0.000 0.748 128 L CB -1.267 40.865 42.059 0.122 0.000 0.891 128 L HN 0.328 nan 8.230 nan 0.000 0.431 129 G N -0.730 108.125 108.800 0.092 0.000 2.459 129 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 129 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 129 G C 1.205 176.107 174.900 0.005 0.000 1.183 129 G CA 0.676 45.757 45.100 -0.031 0.000 0.776 129 G HN 0.368 nan 8.290 nan 0.000 0.552 130 W N 0.977 122.331 121.300 0.089 0.000 2.363 130 W HA -0.007 4.653 4.660 -0.000 0.000 0.296 130 W C 3.157 179.767 176.519 0.152 0.000 1.212 130 W CA 1.185 58.615 57.345 0.140 0.000 1.260 130 W CB -0.067 29.481 29.460 0.147 0.000 1.131 130 W HN 0.276 nan 8.180 nan 0.000 0.530 131 Q N -0.145 119.874 119.800 0.364 0.000 2.124 131 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 131 Q C 2.112 178.221 176.000 0.182 0.000 0.977 131 Q CA 1.647 57.599 55.803 0.248 0.000 0.850 131 Q CB -0.421 28.433 28.738 0.193 0.000 0.901 131 Q HN 0.482 nan 8.270 nan 0.000 0.429 132 Q N -0.343 119.543 119.800 0.144 0.000 2.083 132 Q HA -0.089 4.251 4.340 -0.000 0.000 0.198 132 Q C 2.277 178.347 176.000 0.118 0.000 0.969 132 Q CA 1.352 57.214 55.803 0.097 0.000 0.838 132 Q CB 0.092 28.862 28.738 0.053 0.000 0.900 132 Q HN 0.211 nan 8.270 nan 0.000 0.436 133 S N 1.035 116.818 115.700 0.139 0.000 2.368 133 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 133 S C 1.941 176.769 174.600 0.380 0.000 1.030 133 S CA 0.913 59.261 58.200 0.247 0.000 0.999 133 S CB -0.198 63.102 63.200 0.166 0.000 0.844 133 S HN 0.271 nan 8.310 nan 0.000 0.459 134 L N 0.998 122.420 121.223 0.332 0.000 2.131 134 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 134 L C 2.405 179.326 176.870 0.084 0.000 1.092 134 L CA 1.134 56.095 54.840 0.203 0.000 0.759 134 L CB -0.418 41.781 42.059 0.234 0.000 0.903 134 L HN 0.253 nan 8.230 nan 0.000 0.435 135 K N -0.213 120.247 120.400 0.100 0.000 2.097 135 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 135 K C 2.150 178.776 176.600 0.044 0.000 1.050 135 K CA 1.199 57.520 56.287 0.056 0.000 0.938 135 K CB -0.054 32.481 32.500 0.058 0.000 0.718 135 K HN 0.416 nan 8.250 nan 0.000 0.442 136 Q N 0.545 120.397 119.800 0.086 0.000 2.119 136 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 136 Q C 2.164 178.197 176.000 0.055 0.000 0.972 136 Q CA 0.873 56.735 55.803 0.099 0.000 0.847 136 Q CB -0.137 28.702 28.738 0.168 0.000 0.903 136 Q HN 0.168 nan 8.270 nan 0.000 0.433 137 L N 1.007 122.211 121.223 -0.033 0.000 2.012 137 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 137 L C 2.231 178.942 176.870 -0.265 0.000 1.073 137 L CA 2.167 56.750 54.840 -0.427 0.000 0.748 137 L CB -0.808 40.723 42.059 -0.880 0.000 0.891 137 L HN 0.133 nan 8.230 nan 0.000 0.431 138 A N -0.372 122.359 122.820 -0.148 0.000 1.908 138 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 138 A C 2.452 179.999 177.584 -0.063 0.000 1.181 138 A CA 2.035 54.016 52.037 -0.093 0.000 0.627 138 A CB -1.297 17.672 19.000 -0.052 0.000 0.818 138 A HN 0.624 nan 8.150 nan 0.000 0.445 139 A N -0.887 121.910 122.820 -0.038 0.000 1.972 139 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 139 A C 2.121 179.692 177.584 -0.022 0.000 1.169 139 A CA 1.707 53.732 52.037 -0.019 0.000 0.635 139 A CB -0.466 18.534 19.000 -0.000 0.000 0.810 139 A HN 0.706 nan 8.150 nan 0.000 0.446 140 L N -1.034 120.167 121.223 -0.036 0.000 2.068 140 L HA 0.057 4.397 4.340 -0.000 0.000 0.204 140 L C 2.288 179.132 176.870 -0.044 0.000 1.076 140 L CA 1.922 56.745 54.840 -0.028 0.000 0.753 140 L CB -0.398 41.650 42.059 -0.020 0.000 0.910 140 L HN 0.120 nan 8.230 nan 0.000 0.439 141 V N -0.658 119.206 119.914 -0.084 0.000 2.788 141 V HA -0.110 4.010 4.120 -0.000 0.000 0.251 141 V C 2.238 178.309 176.094 -0.039 0.000 1.068 141 V CA 1.412 63.672 62.300 -0.066 0.000 1.090 141 V CB -0.218 31.544 31.823 -0.102 0.000 0.710 141 V HN 0.582 nan 8.190 nan 0.000 0.467 142 E N 0.258 120.434 120.200 -0.040 0.000 2.152 142 E HA -0.003 4.346 4.350 -0.000 0.000 0.192 142 E C -1.281 175.310 176.600 -0.015 0.000 0.983 142 E CA 0.022 56.407 56.400 -0.025 0.000 0.818 142 E CB -0.818 28.866 29.700 -0.026 0.000 0.758 142 E HN 0.555 nan 8.360 nan 0.000 0.467 143 P HA -0.074 nan 4.420 nan 0.000 0.266 143 P C -0.071 177.227 177.300 -0.004 0.000 1.193 143 P CA 0.773 63.869 63.100 -0.007 0.000 0.770 143 P CB 0.383 32.080 31.700 -0.005 0.000 0.836 144 D N 0.000 120.399 120.400 -0.002 0.000 6.856 144 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 144 D CA 0.000 54.000 54.000 0.000 0.000 0.868 144 D CB 0.000 40.801 40.800 0.002 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683