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 2z1o_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSVIKPDMKI KLRMEGAVNG HPFAIEGVGL GKPFEGKQSM DLKVKEGGPL DATA SEQUENCE PFAYDILTTV FXXXNRVFAK YPENIVDYFK QSFPEGYSWE RSMNYEDGGI DATA SEQUENCE CNATNDITLD GDCYIYEIRF DGVNFPANGP VMQKRTVKWE PSTEKLYVRD DATA SEQUENCE GVLKGDVNMA LSLEGGGHYR CDFKTTYKAK KVVQLPDYHF VDHHIEIKSH DATA SEQUENCE DKDYSNVNLH EHAEAHSE 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 S N 0.257 115.991 115.700 0.056 0.000 2.584 2 S HA 0.413 4.883 4.470 0.000 0.000 0.273 2 S C 1.312 175.956 174.600 0.075 0.000 1.311 2 S CA -0.426 57.823 58.200 0.082 0.000 1.034 2 S CB 1.188 64.469 63.200 0.136 0.000 0.939 2 S HN 0.464 nan 8.310 nan 0.000 0.513 3 V N 2.880 122.834 119.914 0.067 0.000 3.380 3 V HA 0.259 4.379 4.120 0.000 0.000 0.268 3 V C 0.542 176.632 176.094 -0.006 0.000 1.168 3 V CA 0.452 62.770 62.300 0.031 0.000 1.156 3 V CB -0.753 31.099 31.823 0.048 0.000 0.785 3 V HN 0.677 nan 8.190 nan 0.000 0.487 4 I N 2.743 123.342 120.570 0.050 0.000 2.291 4 I HA 0.470 4.640 4.170 0.000 0.000 0.292 4 I C 0.206 176.421 176.117 0.162 0.000 1.064 4 I CA -0.274 61.032 61.300 0.011 0.000 1.269 4 I CB 0.599 38.591 38.000 -0.013 0.000 1.418 4 I HN 0.255 nan 8.210 nan 0.000 0.485 5 K N 7.734 128.190 120.400 0.093 0.000 2.106 5 K HA 0.434 4.754 4.320 0.000 0.000 0.246 5 K C -1.639 175.119 176.600 0.264 0.000 0.987 5 K CA -1.932 54.462 56.287 0.178 0.000 0.904 5 K CB 0.737 33.282 32.500 0.076 0.000 1.071 5 K HN 0.062 nan 8.250 nan 0.000 0.453 6 P HA -0.129 nan 4.420 nan 0.000 0.216 6 P C -0.776 176.658 177.300 0.223 0.000 1.153 6 P CA 1.486 64.784 63.100 0.330 0.000 0.858 6 P CB 0.252 32.075 31.700 0.203 0.000 0.789 7 D N -1.357 119.137 120.400 0.156 0.000 2.502 7 D HA 0.480 5.120 4.640 0.000 0.000 0.249 7 D C -0.131 176.238 176.300 0.115 0.000 1.092 7 D CA -0.201 53.881 54.000 0.137 0.000 0.839 7 D CB 1.280 42.139 40.800 0.097 0.000 1.264 7 D HN -0.118 nan 8.370 nan 0.000 0.511 8 M N 0.968 120.669 119.600 0.168 0.000 2.667 8 M HA 0.479 4.959 4.480 0.000 0.000 0.286 8 M C -0.644 175.762 176.300 0.177 0.000 1.270 8 M CA -0.926 54.454 55.300 0.133 0.000 0.826 8 M CB 2.432 35.103 32.600 0.118 0.000 1.743 8 M HN 0.029 nan 8.290 nan 0.000 0.460 9 K N 0.740 121.204 120.400 0.106 0.000 2.258 9 K HA 0.855 5.175 4.320 0.000 0.000 0.236 9 K C -1.301 175.391 176.600 0.152 0.000 1.008 9 K CA -0.685 55.657 56.287 0.092 0.000 0.869 9 K CB 2.162 34.672 32.500 0.017 0.000 1.171 9 K HN 0.488 nan 8.250 nan 0.000 0.447 10 I N 0.959 121.564 120.570 0.058 0.000 2.686 10 I HA 0.367 4.537 4.170 0.000 0.000 0.295 10 I C -0.963 175.079 176.117 -0.125 0.000 1.114 10 I CA -0.812 60.468 61.300 -0.034 0.000 1.038 10 I CB 2.260 40.204 38.000 -0.094 0.000 1.238 10 I HN 0.426 nan 8.210 nan 0.000 0.420 11 K N 6.572 126.852 120.400 -0.200 0.000 2.513 11 K HA 0.768 5.088 4.320 0.000 0.000 0.251 11 K C -2.008 174.489 176.600 -0.172 0.000 0.939 11 K CA -0.549 55.660 56.287 -0.131 0.000 0.793 11 K CB 2.243 34.710 32.500 -0.055 0.000 1.241 11 K HN 0.552 nan 8.250 nan 0.000 0.431 12 L N 0.180 121.358 121.223 -0.075 0.000 2.469 12 L HA 0.702 5.043 4.340 0.000 0.000 0.256 12 L C -1.508 175.432 176.870 0.116 0.000 1.006 12 L CA -0.839 54.031 54.840 0.049 0.000 0.832 12 L CB 2.053 44.202 42.059 0.150 0.000 1.421 12 L HN 0.661 nan 8.230 nan 0.000 0.410 13 R N 2.209 122.811 120.500 0.169 0.000 2.533 13 R HA 0.738 5.078 4.340 0.000 0.000 0.288 13 R C -1.779 174.633 176.300 0.187 0.000 1.039 13 R CA -0.652 55.543 56.100 0.158 0.000 0.909 13 R CB 1.788 32.146 30.300 0.097 0.000 1.195 13 R HN 1.013 nan 8.270 nan 0.000 0.438 14 M N 3.600 123.340 119.600 0.233 0.000 2.294 14 M HA 0.428 4.908 4.480 0.000 0.000 0.335 14 M C -1.376 174.960 176.300 0.060 0.000 1.079 14 M CA -0.291 55.118 55.300 0.181 0.000 0.982 14 M CB 1.871 34.652 32.600 0.301 0.000 1.651 14 M HN 0.655 nan 8.290 nan 0.000 0.437 15 E N 2.778 122.948 120.200 -0.049 0.000 2.222 15 E HA 0.785 5.135 4.350 0.000 0.000 0.267 15 E C -0.658 175.761 176.600 -0.301 0.000 0.884 15 E CA -0.696 55.602 56.400 -0.170 0.000 0.764 15 E CB 2.481 32.125 29.700 -0.093 0.000 1.169 15 E HN 0.963 nan 8.360 nan 0.000 0.413 16 G N 0.808 109.229 108.800 -0.631 0.000 2.490 16 G HA2 0.724 4.684 3.960 0.000 0.000 0.308 16 G HA3 0.724 4.684 3.960 0.000 0.000 0.308 16 G C -1.774 172.788 174.900 -0.563 0.000 1.286 16 G CA -0.072 44.698 45.100 -0.550 0.000 0.825 16 G HN 0.614 nan 8.290 nan 0.000 0.479 17 A N -1.568 121.223 122.820 -0.048 0.000 2.604 17 A HA 0.782 5.102 4.320 0.000 0.000 0.295 17 A C -1.759 176.065 177.584 0.400 0.000 1.067 17 A CA -0.441 51.749 52.037 0.255 0.000 0.683 17 A CB 1.794 20.855 19.000 0.102 0.000 1.281 17 A HN 1.659 nan 8.150 nan 0.000 0.407 18 V N 2.247 122.372 119.914 0.352 0.000 2.525 18 V HA 0.415 4.535 4.120 0.000 0.000 0.299 18 V C -0.120 176.082 176.094 0.180 0.000 1.034 18 V CA -0.523 61.867 62.300 0.150 0.000 0.863 18 V CB 1.422 33.032 31.823 -0.356 0.000 0.999 18 V HN 1.024 nan 8.190 nan 0.000 0.423 19 N N 3.804 122.594 118.700 0.150 0.000 2.708 19 N HA -0.213 4.527 4.740 0.000 0.000 0.249 19 N C 1.158 176.635 175.510 -0.055 0.000 1.097 19 N CA 1.938 55.048 53.050 0.100 0.000 0.710 19 N CB -1.101 37.500 38.487 0.190 0.000 1.032 19 N HN 1.575 nan 8.380 nan 0.000 0.551 20 G N -1.895 106.872 108.800 -0.056 0.000 2.176 20 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 20 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 20 G C -0.311 174.460 174.900 -0.216 0.000 0.979 20 G CA 0.448 45.450 45.100 -0.163 0.000 0.641 20 G HN 0.658 nan 8.290 nan 0.000 0.530 21 H N 1.761 120.924 119.070 0.155 0.000 2.556 21 H HA 0.376 4.932 4.556 0.000 0.000 0.310 21 H C -2.121 173.376 175.328 0.280 0.000 1.057 21 H CA -1.267 54.895 56.048 0.190 0.000 1.264 21 H CB 1.664 31.545 29.762 0.199 0.000 1.404 21 H HN 0.286 nan 8.280 nan 0.000 0.462 22 P HA 0.173 nan 4.420 nan 0.000 0.274 22 P C -0.618 176.903 177.300 0.368 0.000 1.237 22 P CA -0.136 63.102 63.100 0.230 0.000 0.793 22 P CB 0.984 32.745 31.700 0.102 0.000 0.977 23 F N -2.080 117.963 119.950 0.155 0.000 2.773 23 F HA 0.790 5.317 4.527 0.000 0.000 0.314 23 F C -2.166 173.711 175.800 0.128 0.000 1.160 23 F CA -1.370 56.717 58.000 0.145 0.000 0.920 23 F CB 0.742 39.854 39.000 0.186 0.000 1.323 23 F HN 0.531 nan 8.300 nan 0.000 0.457 24 A N 1.813 124.787 122.820 0.256 0.000 2.520 24 A HA 0.860 5.180 4.320 0.000 0.000 0.298 24 A C -1.756 175.996 177.584 0.281 0.000 1.051 24 A CA -0.697 51.432 52.037 0.154 0.000 0.690 24 A CB 1.404 20.451 19.000 0.078 0.000 1.281 24 A HN 0.850 nan 8.150 nan 0.000 0.402 25 I N 1.071 121.817 120.570 0.292 0.000 2.686 25 I HA 0.437 4.607 4.170 0.000 0.000 0.295 25 I C -0.474 175.770 176.117 0.211 0.000 1.114 25 I CA -0.369 61.105 61.300 0.290 0.000 1.038 25 I CB 2.543 40.810 38.000 0.444 0.000 1.238 25 I HN 0.739 nan 8.210 nan 0.000 0.420 26 E N 2.846 123.118 120.200 0.121 0.000 2.277 26 E HA 0.764 5.114 4.350 0.000 0.000 0.266 26 E C -0.607 175.994 176.600 0.002 0.000 0.901 26 E CA -0.871 55.573 56.400 0.074 0.000 0.782 26 E CB 2.934 32.668 29.700 0.056 0.000 1.228 26 E HN 0.778 nan 8.360 nan 0.000 0.424 27 G N 0.050 108.839 108.800 -0.018 0.000 2.690 27 G HA2 0.585 4.545 3.960 0.000 0.000 0.293 27 G HA3 0.585 4.545 3.960 0.000 0.000 0.293 27 G C -1.195 173.665 174.900 -0.065 0.000 1.399 27 G CA -0.663 44.392 45.100 -0.075 0.000 0.890 27 G HN 0.387 nan 8.290 nan 0.000 0.485 28 V N -1.502 118.368 119.914 -0.073 0.000 2.841 28 V HA 1.052 5.172 4.120 0.000 0.000 0.310 28 V C 0.185 176.233 176.094 -0.077 0.000 1.090 28 V CA 0.077 62.337 62.300 -0.068 0.000 0.930 28 V CB 1.313 33.108 31.823 -0.046 0.000 1.014 28 V HN 1.808 nan 8.190 nan 0.000 0.425 29 G N 2.824 111.577 108.800 -0.078 0.000 2.706 29 G HA2 0.871 4.831 3.960 0.000 0.000 0.307 29 G HA3 0.871 4.831 3.960 0.000 0.000 0.307 29 G C -1.823 173.037 174.900 -0.066 0.000 1.307 29 G CA -0.237 44.808 45.100 -0.091 0.000 0.790 29 G HN 1.632 nan 8.290 nan 0.000 0.503 30 L N -2.643 118.520 121.223 -0.100 0.000 2.622 30 L HA 1.015 5.355 4.340 0.000 0.000 0.258 30 L C 0.037 176.826 176.870 -0.136 0.000 0.996 30 L CA -0.744 54.068 54.840 -0.047 0.000 0.858 30 L CB 1.211 43.259 42.059 -0.019 0.000 1.449 30 L HN 1.557 nan 8.230 nan 0.000 0.411 31 G N -0.031 108.766 108.800 -0.005 0.000 2.608 31 G HA2 0.645 4.605 3.960 0.000 0.000 0.291 31 G HA3 0.645 4.605 3.960 0.000 0.000 0.291 31 G C -1.841 173.247 174.900 0.314 0.000 1.425 31 G CA -0.943 44.135 45.100 -0.036 0.000 0.787 31 G HN 0.514 nan 8.290 nan 0.000 0.484 32 K N 1.543 122.130 120.400 0.312 0.000 2.530 32 K HA 0.306 4.626 4.320 0.000 0.000 0.230 32 K C -2.019 174.765 176.600 0.306 0.000 1.002 32 K CA -1.663 54.795 56.287 0.285 0.000 1.014 32 K CB 2.852 35.473 32.500 0.201 0.000 1.286 32 K HN 0.071 nan 8.250 nan 0.000 0.480 33 P HA -0.188 nan 4.420 nan 0.000 0.216 33 P C 0.496 177.667 177.300 -0.214 0.000 1.154 33 P CA 1.424 64.396 63.100 -0.213 0.000 0.865 33 P CB 0.114 31.442 31.700 -0.621 0.000 0.789 34 F N -0.664 119.361 119.950 0.125 0.000 2.456 34 F HA -0.007 4.520 4.527 0.000 0.000 0.298 34 F C 2.035 177.907 175.800 0.119 0.000 1.104 34 F CA 0.828 58.895 58.000 0.112 0.000 1.435 34 F CB -0.552 38.499 39.000 0.085 0.000 1.078 34 F HN -0.025 nan 8.300 nan 0.000 0.546 35 E N -0.319 120.038 120.200 0.262 0.000 2.447 35 E HA 0.142 4.492 4.350 0.000 0.000 0.195 35 E C 1.563 178.270 176.600 0.177 0.000 1.028 35 E CA 0.456 56.974 56.400 0.196 0.000 0.876 35 E CB 0.180 29.979 29.700 0.165 0.000 0.885 35 E HN 0.345 nan 8.360 nan 0.000 0.500 36 G N 2.437 111.358 108.800 0.201 0.000 2.198 36 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 36 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 36 G C -0.184 174.851 174.900 0.225 0.000 1.042 36 G CA 0.487 45.712 45.100 0.209 0.000 0.791 36 G HN 0.130 nan 8.290 nan 0.000 0.502 37 K N -0.208 120.318 120.400 0.210 0.000 2.316 37 K HA 0.683 5.003 4.320 0.000 0.000 0.251 37 K C 0.095 176.692 176.600 -0.005 0.000 0.934 37 K CA -0.751 55.619 56.287 0.138 0.000 0.802 37 K CB 1.848 34.419 32.500 0.117 0.000 1.171 37 K HN 0.574 nan 8.250 nan 0.000 0.426 38 Q N -0.517 119.210 119.800 -0.122 0.000 2.522 38 Q HA 0.622 4.962 4.340 0.000 0.000 0.285 38 Q C -1.481 174.332 176.000 -0.311 0.000 0.982 38 Q CA -1.076 54.506 55.803 -0.369 0.000 0.805 38 Q CB 2.058 30.317 28.738 -0.798 0.000 1.457 38 Q HN 0.625 nan 8.270 nan 0.000 0.394 39 S N 0.825 116.294 115.700 -0.384 0.000 2.570 39 S HA 0.885 5.355 4.470 0.000 0.000 0.270 39 S C -0.719 173.704 174.600 -0.295 0.000 1.149 39 S CA -0.759 57.139 58.200 -0.504 0.000 0.837 39 S CB 1.696 64.292 63.200 -1.008 0.000 1.124 39 S HN 0.986 nan 8.310 nan 0.000 0.465 40 M N 0.171 119.647 119.600 -0.207 0.000 2.603 40 M HA 0.650 5.130 4.480 0.000 0.000 0.275 40 M C -2.414 173.835 176.300 -0.085 0.000 1.226 40 M CA -0.684 54.540 55.300 -0.125 0.000 0.870 40 M CB 1.914 34.457 32.600 -0.096 0.000 1.716 40 M HN 0.426 nan 8.290 nan 0.000 0.482 41 D N 2.607 122.958 120.400 -0.082 0.000 2.308 41 D HA 0.672 5.313 4.640 0.000 0.000 0.242 41 D C -1.288 174.955 176.300 -0.095 0.000 1.059 41 D CA -0.166 53.793 54.000 -0.068 0.000 0.830 41 D CB 2.456 43.225 40.800 -0.051 0.000 1.161 41 D HN 0.543 nan 8.370 nan 0.000 0.494 42 L N 1.915 123.075 121.223 -0.105 0.000 2.322 42 L HA 0.454 4.794 4.340 0.000 0.000 0.281 42 L C 0.186 177.034 176.870 -0.037 0.000 1.014 42 L CA -0.639 54.122 54.840 -0.131 0.000 0.815 42 L CB 1.890 43.810 42.059 -0.232 0.000 1.247 42 L HN 0.025 nan 8.230 nan 0.000 0.421 43 K N 2.434 122.833 120.400 -0.002 0.000 2.463 43 K HA 0.497 4.817 4.320 0.000 0.000 0.255 43 K C -1.221 175.433 176.600 0.091 0.000 0.942 43 K CA -0.667 55.641 56.287 0.036 0.000 0.814 43 K CB 2.025 34.535 32.500 0.017 0.000 1.122 43 K HN 0.329 nan 8.250 nan 0.000 0.425 44 V N 5.776 125.762 119.914 0.119 0.000 2.479 44 V HA 0.056 4.177 4.120 0.000 0.000 0.281 44 V C 0.808 176.971 176.094 0.115 0.000 1.031 44 V CA 0.079 62.471 62.300 0.154 0.000 1.038 44 V CB 1.054 32.965 31.823 0.146 0.000 0.981 44 V HN 0.777 nan 8.190 nan 0.000 0.478 45 K N 2.908 123.386 120.400 0.130 0.000 2.365 45 K HA 0.325 4.645 4.320 0.000 0.000 0.195 45 K C 0.351 177.011 176.600 0.100 0.000 1.079 45 K CA 0.383 56.728 56.287 0.097 0.000 0.979 45 K CB 0.845 33.396 32.500 0.086 0.000 0.929 45 K HN 0.709 nan 8.250 nan 0.000 0.523 46 E N -0.745 119.536 120.200 0.136 0.000 2.314 46 E HA 0.421 4.771 4.350 0.000 0.000 0.272 46 E C -0.297 176.418 176.600 0.191 0.000 0.884 46 E CA -0.339 56.142 56.400 0.135 0.000 0.753 46 E CB 2.065 31.835 29.700 0.116 0.000 1.213 46 E HN 0.177 nan 8.360 nan 0.000 0.432 47 G N 1.749 110.645 108.800 0.159 0.000 2.155 47 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 47 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 47 G C 0.383 175.347 174.900 0.108 0.000 0.983 47 G CA 0.075 45.281 45.100 0.177 0.000 0.676 47 G HN 0.717 nan 8.290 nan 0.000 0.528 48 G N -0.407 108.438 108.800 0.076 0.000 2.461 48 G HA2 0.705 4.665 3.960 0.000 0.000 0.329 48 G HA3 0.705 4.665 3.960 0.000 0.000 0.329 48 G C -1.869 173.033 174.900 0.004 0.000 1.170 48 G CA -0.951 44.161 45.100 0.020 0.000 0.935 48 G HN 0.227 nan 8.290 nan 0.000 0.492 49 P HA 0.225 nan 4.420 nan 0.000 0.271 49 P C -0.013 177.208 177.300 -0.131 0.000 1.216 49 P CA -0.330 62.742 63.100 -0.047 0.000 0.776 49 P CB 0.688 32.368 31.700 -0.033 0.000 0.881 50 L N 5.199 126.276 121.223 -0.243 0.000 2.490 50 L HA 0.082 4.422 4.340 0.000 0.000 0.274 50 L C -1.146 175.407 176.870 -0.529 0.000 1.201 50 L CA -0.982 53.525 54.840 -0.555 0.000 0.869 50 L CB 0.035 41.460 42.059 -1.056 0.000 1.123 50 L HN 0.385 nan 8.230 nan 0.000 0.484 51 P HA 0.075 nan 4.420 nan 0.000 0.256 51 P C -0.734 176.472 177.300 -0.157 0.000 1.384 51 P CA 0.221 63.188 63.100 -0.221 0.000 0.879 51 P CB -0.124 31.519 31.700 -0.094 0.000 1.403 52 F N -2.516 117.299 119.950 -0.224 0.000 2.664 52 F HA 0.785 5.312 4.527 0.000 0.000 0.317 52 F C -0.684 174.924 175.800 -0.320 0.000 1.108 52 F CA -2.439 55.392 58.000 -0.282 0.000 0.957 52 F CB 0.334 39.138 39.000 -0.327 0.000 1.365 52 F HN -0.207 nan 8.300 nan 0.000 0.475 53 A N 1.206 123.979 122.820 -0.079 0.000 2.545 53 A HA 0.085 4.405 4.320 0.000 0.000 0.253 53 A C 0.389 177.922 177.584 -0.085 0.000 1.074 53 A CA -0.058 51.871 52.037 -0.179 0.000 0.760 53 A CB -0.912 17.972 19.000 -0.193 0.000 1.005 53 A HN 0.970 nan 8.150 nan 0.000 0.506 54 Y N 1.840 121.911 120.300 -0.381 0.000 2.256 54 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 54 Y C 1.675 177.573 175.900 -0.004 0.000 1.155 54 Y CA 2.419 60.377 58.100 -0.236 0.000 1.203 54 Y CB 0.180 38.424 38.460 -0.360 0.000 0.980 54 Y HN 0.797 nan 8.280 nan 0.000 0.530 55 D N 0.456 120.925 120.400 0.114 0.000 2.221 55 D HA -0.220 4.420 4.640 0.000 0.000 0.204 55 D C 2.096 178.632 176.300 0.395 0.000 0.982 55 D CA 1.782 55.898 54.000 0.193 0.000 0.857 55 D CB -0.493 40.213 40.800 -0.156 0.000 0.934 55 D HN 0.678 nan 8.370 nan 0.000 0.475 56 I N -2.133 118.587 120.570 0.250 0.000 2.916 56 I HA -0.125 4.045 4.170 0.000 0.000 0.267 56 I C 1.757 178.067 176.117 0.322 0.000 1.263 56 I CA 0.868 62.433 61.300 0.443 0.000 1.471 56 I CB -0.239 37.893 38.000 0.220 0.000 1.089 56 I HN -0.084 nan 8.210 nan 0.000 0.468 57 L N 1.022 122.259 121.223 0.024 0.000 2.408 57 L HA 0.024 4.364 4.340 0.000 0.000 0.215 57 L C 2.811 179.640 176.870 -0.067 0.000 1.081 57 L CA 1.011 55.668 54.840 -0.305 0.000 0.840 57 L CB -0.726 40.978 42.059 -0.592 0.000 1.002 57 L HN 0.350 nan 8.230 nan 0.000 0.468 58 T N -2.766 111.976 114.554 0.314 0.000 2.737 58 T HA -0.235 4.115 4.350 0.000 0.000 0.269 58 T C 1.817 176.723 174.700 0.342 0.000 1.040 58 T CA 1.960 64.353 62.100 0.489 0.000 1.142 58 T CB -0.964 68.253 68.868 0.582 0.000 0.861 58 T HN 0.436 nan 8.240 nan 0.000 0.456 59 T N -0.732 113.958 114.554 0.226 0.000 3.118 59 T HA 0.165 4.515 4.350 0.000 0.000 0.260 59 T C 1.765 176.524 174.700 0.099 0.000 1.139 59 T CA 0.393 62.548 62.100 0.090 0.000 1.085 59 T CB -0.490 68.379 68.868 0.001 0.000 0.934 59 T HN 0.304 nan 8.240 nan 0.000 0.518 60 V N -0.122 119.867 119.914 0.125 0.000 2.725 60 V HA 0.255 4.375 4.120 0.000 0.000 0.247 60 V C 1.090 177.326 176.094 0.236 0.000 1.058 60 V CA 0.313 62.752 62.300 0.232 0.000 1.080 60 V CB -0.624 31.285 31.823 0.142 0.000 0.713 60 V HN 0.350 nan 8.190 nan 0.000 0.465 66 R N 1.907 122.287 120.500 -0.200 0.000 2.357 66 R HA 0.138 4.478 4.340 0.000 0.000 0.202 66 R C 1.377 177.400 176.300 -0.463 0.000 1.047 66 R CA 0.616 56.351 56.100 -0.608 0.000 1.034 66 R CB -0.483 28.783 30.300 -1.724 0.000 0.875 66 R HN 0.450 nan 8.270 nan 0.000 0.473 67 V N -0.219 119.544 119.914 -0.252 0.000 2.759 67 V HA -0.037 4.083 4.120 0.000 0.000 0.256 67 V C 0.171 176.046 176.094 -0.365 0.000 1.080 67 V CA 1.100 63.244 62.300 -0.260 0.000 1.101 67 V CB -0.251 31.307 31.823 -0.441 0.000 0.698 67 V HN 0.194 nan 8.190 nan 0.000 0.477 68 F N 1.359 121.255 119.950 -0.089 0.000 2.606 68 F HA 0.636 5.163 4.527 0.000 0.000 0.347 68 F C 0.340 176.142 175.800 0.003 0.000 1.207 68 F CA 0.320 58.298 58.000 -0.035 0.000 1.306 68 F CB 0.046 39.045 39.000 -0.003 0.000 1.657 68 F HN 0.152 nan 8.300 nan 0.000 0.606 69 A N 1.698 124.605 122.820 0.145 0.000 2.488 69 A HA 0.467 4.787 4.320 0.000 0.000 0.298 69 A C -0.883 176.800 177.584 0.166 0.000 1.044 69 A CA -1.010 51.096 52.037 0.115 0.000 0.693 69 A CB 1.166 20.205 19.000 0.065 0.000 1.272 69 A HN 0.328 nan 8.150 nan 0.000 0.402 70 K N 2.332 122.796 120.400 0.105 0.000 2.292 70 K HA 0.363 4.683 4.320 0.000 0.000 0.290 70 K C -1.571 175.078 176.600 0.083 0.000 1.083 70 K CA 0.157 56.530 56.287 0.142 0.000 0.918 70 K CB 0.015 32.589 32.500 0.124 0.000 1.089 70 K HN 0.623 nan 8.250 nan 0.000 0.473 71 Y N 5.690 126.054 120.300 0.106 0.000 2.328 71 Y HA 0.247 4.797 4.550 0.000 0.000 0.337 71 Y C -1.538 174.413 175.900 0.085 0.000 1.008 71 Y CA -1.827 56.322 58.100 0.082 0.000 1.129 71 Y CB 0.978 39.475 38.460 0.061 0.000 1.185 71 Y HN 0.627 nan 8.280 nan 0.000 0.476 72 P HA 0.010 nan 4.420 nan 0.000 0.274 72 P C 0.309 177.691 177.300 0.136 0.000 1.246 72 P CA -0.216 62.964 63.100 0.133 0.000 0.795 72 P CB 1.117 32.876 31.700 0.097 0.000 1.006 73 E N 1.080 121.338 120.200 0.096 0.000 2.204 73 E HA -0.199 4.151 4.350 0.000 0.000 0.195 73 E C 1.207 177.844 176.600 0.061 0.000 0.990 73 E CA 1.028 57.473 56.400 0.074 0.000 0.821 73 E CB -0.099 29.632 29.700 0.051 0.000 0.750 73 E HN 0.420 nan 8.360 nan 0.000 0.477 74 N N 0.596 119.334 118.700 0.064 0.000 2.383 74 N HA -0.008 4.732 4.740 0.000 0.000 0.192 74 N C 0.102 175.641 175.510 0.048 0.000 1.141 74 N CA 0.221 53.302 53.050 0.052 0.000 0.851 74 N CB 0.169 38.690 38.487 0.055 0.000 0.976 74 N HN 0.151 nan 8.380 nan 0.000 0.465 75 I N 1.021 121.627 120.570 0.060 0.000 2.466 75 I HA 0.223 4.393 4.170 0.000 0.000 0.289 75 I C -0.284 175.833 176.117 -0.001 0.000 1.026 75 I CA -1.200 60.114 61.300 0.024 0.000 1.078 75 I CB 2.638 40.660 38.000 0.037 0.000 1.249 75 I HN -0.295 nan 8.210 nan 0.000 0.429 76 V N 4.668 124.532 119.914 -0.082 0.000 2.599 76 V HA -0.061 4.059 4.120 0.000 0.000 0.300 76 V C 0.315 176.232 176.094 -0.296 0.000 1.034 76 V CA 0.413 62.635 62.300 -0.131 0.000 1.115 76 V CB 0.607 32.370 31.823 -0.101 0.000 0.934 76 V HN 0.660 nan 8.190 nan 0.000 0.485 77 D N 3.531 123.709 120.400 -0.371 0.000 2.456 77 D HA 0.101 4.742 4.640 0.000 0.000 0.219 77 D C 0.516 176.526 176.300 -0.484 0.000 1.126 77 D CA -0.377 53.204 54.000 -0.699 0.000 0.890 77 D CB 0.569 41.054 40.800 -0.525 0.000 1.025 77 D HN 0.575 nan 8.370 nan 0.000 0.511 78 Y N 3.861 123.718 120.300 -0.739 0.000 2.207 78 Y HA -0.233 4.317 4.550 0.000 0.000 0.287 78 Y C 1.105 176.489 175.900 -0.860 0.000 1.156 78 Y CA 1.746 59.363 58.100 -0.805 0.000 1.182 78 Y CB -0.073 37.748 38.460 -1.064 0.000 0.979 78 Y HN 0.328 nan 8.280 nan 0.000 0.521 79 F N 0.035 119.769 119.950 -0.361 0.000 2.118 79 F HA -0.054 4.473 4.527 0.000 0.000 0.293 79 F C 2.269 177.988 175.800 -0.135 0.000 1.102 79 F CA 1.417 59.168 58.000 -0.415 0.000 1.247 79 F CB -0.805 37.959 39.000 -0.394 0.000 1.017 79 F HN -0.223 nan 8.300 nan 0.000 0.475 80 K N 0.180 120.608 120.400 0.047 0.000 2.209 80 K HA -0.183 4.137 4.320 0.000 0.000 0.204 80 K C 1.996 178.657 176.600 0.102 0.000 1.048 80 K CA 1.189 57.545 56.287 0.115 0.000 0.940 80 K CB -0.332 32.170 32.500 0.004 0.000 0.729 80 K HN 0.416 nan 8.250 nan 0.000 0.451 81 Q N 0.261 120.016 119.800 -0.075 0.000 2.167 81 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 81 Q C 2.159 178.075 176.000 -0.141 0.000 0.970 81 Q CA 1.688 57.421 55.803 -0.117 0.000 0.855 81 Q CB -0.006 28.599 28.738 -0.222 0.000 0.911 81 Q HN 0.351 nan 8.270 nan 0.000 0.438 82 S N -0.425 115.124 115.700 -0.253 0.000 2.474 82 S HA -0.066 4.404 4.470 0.000 0.000 0.235 82 S C 0.478 174.877 174.600 -0.335 0.000 0.997 82 S CA 0.182 58.166 58.200 -0.359 0.000 0.949 82 S CB -0.198 62.693 63.200 -0.515 0.000 0.766 82 S HN 0.089 nan 8.310 nan 0.000 0.517 83 F N 2.520 122.485 119.950 0.025 0.000 2.370 83 F HA 0.409 4.936 4.527 0.000 0.000 0.319 83 F C -0.818 174.998 175.800 0.027 0.000 1.129 83 F CA -2.223 55.818 58.000 0.068 0.000 1.109 83 F CB 0.474 39.546 39.000 0.121 0.000 1.262 83 F HN -0.122 nan 8.300 nan 0.000 0.534 84 P HA -0.129 nan 4.420 nan 0.000 0.223 84 P C 0.721 178.134 177.300 0.187 0.000 1.151 84 P CA 1.328 64.591 63.100 0.272 0.000 0.787 84 P CB 0.243 32.031 31.700 0.146 0.000 0.788 85 E N 0.390 120.609 120.200 0.031 0.000 2.070 85 E HA 0.037 4.387 4.350 0.000 0.000 0.197 85 E C 1.477 178.003 176.600 -0.124 0.000 1.004 85 E CA 1.654 58.033 56.400 -0.035 0.000 0.805 85 E CB -0.953 28.707 29.700 -0.067 0.000 0.744 85 E HN 0.420 nan 8.360 nan 0.000 0.451 86 G N -1.086 107.452 108.800 -0.437 0.000 2.582 86 G HA2 -0.034 3.926 3.960 0.000 0.000 0.222 86 G HA3 -0.034 3.926 3.960 0.000 0.000 0.222 86 G C -0.921 173.800 174.900 -0.299 0.000 1.311 86 G CA -0.425 44.220 45.100 -0.758 0.000 0.915 86 G HN 0.410 nan 8.290 nan 0.000 0.528 87 Y N -2.000 118.122 120.300 -0.296 0.000 2.705 87 Y HA 0.870 5.420 4.550 0.000 0.000 0.332 87 Y C -0.051 175.881 175.900 0.055 0.000 1.221 87 Y CA -0.549 57.506 58.100 -0.075 0.000 1.059 87 Y CB 0.941 39.408 38.460 0.012 0.000 1.298 87 Y HN 1.904 nan 8.280 nan 0.000 0.459 88 S N 0.896 116.643 115.700 0.078 0.000 2.632 88 S HA 0.855 5.325 4.470 0.000 0.000 0.289 88 S C -1.536 173.207 174.600 0.238 0.000 1.115 88 S CA -0.622 57.535 58.200 -0.072 0.000 0.889 88 S CB 2.172 65.324 63.200 -0.080 0.000 1.116 88 S HN 1.449 nan 8.310 nan 0.000 0.486 89 W N 0.049 121.361 121.300 0.020 0.000 3.083 89 W HA 0.765 5.425 4.660 0.000 0.000 0.333 89 W C -1.618 174.843 176.519 -0.096 0.000 1.217 89 W CA -0.784 56.568 57.345 0.011 0.000 1.170 89 W CB 0.800 30.299 29.460 0.066 0.000 1.437 89 W HN 0.736 nan 8.180 nan 0.000 0.557 90 E N 1.795 122.169 120.200 0.290 0.000 2.288 90 E HA 0.637 4.987 4.350 0.000 0.000 0.268 90 E C -1.164 175.544 176.600 0.180 0.000 0.885 90 E CA -1.088 55.399 56.400 0.145 0.000 0.767 90 E CB 3.472 33.176 29.700 0.007 0.000 1.220 90 E HN 0.386 nan 8.360 nan 0.000 0.427 91 R N 1.178 121.755 120.500 0.127 0.000 2.604 91 R HA 0.442 4.782 4.340 0.000 0.000 0.270 91 R C -1.723 174.500 176.300 -0.129 0.000 1.052 91 R CA -0.443 55.634 56.100 -0.038 0.000 0.902 91 R CB 2.100 32.346 30.300 -0.089 0.000 1.233 91 R HN 0.499 nan 8.270 nan 0.000 0.455 92 S N 3.833 119.428 115.700 -0.176 0.000 2.473 92 S HA 0.589 5.059 4.470 0.000 0.000 0.307 92 S C -0.853 173.605 174.600 -0.237 0.000 1.094 92 S CA -0.678 57.414 58.200 -0.181 0.000 1.070 92 S CB 0.941 64.067 63.200 -0.123 0.000 1.019 92 S HN 0.559 nan 8.310 nan 0.000 0.480 93 M N 4.768 124.214 119.600 -0.256 0.000 2.046 93 M HA 0.331 4.811 4.480 0.000 0.000 0.309 93 M C -0.296 175.903 176.300 -0.168 0.000 0.935 93 M CA -0.144 54.980 55.300 -0.292 0.000 0.915 93 M CB 1.277 33.611 32.600 -0.444 0.000 1.474 93 M HN 0.622 nan 8.290 nan 0.000 0.415 94 N N 2.831 121.440 118.700 -0.151 0.000 2.462 94 N HA 0.287 5.027 4.740 0.000 0.000 0.242 94 N C -1.536 173.886 175.510 -0.147 0.000 1.010 94 N CA -0.385 52.608 53.050 -0.095 0.000 0.939 94 N CB 0.806 39.257 38.487 -0.060 0.000 1.127 94 N HN 0.455 nan 8.380 nan 0.000 0.509 95 Y N 1.278 121.574 120.300 -0.006 0.000 2.304 95 Y HA 0.036 4.586 4.550 0.000 0.000 0.327 95 Y C 1.812 177.689 175.900 -0.039 0.000 1.209 95 Y CA -0.352 57.715 58.100 -0.054 0.000 1.299 95 Y CB 0.911 39.390 38.460 0.033 0.000 1.249 95 Y HN 0.587 nan 8.280 nan 0.000 0.519 96 E N -0.178 120.065 120.200 0.071 0.000 2.333 96 E HA -0.209 4.141 4.350 0.000 0.000 0.198 96 E C 0.215 176.921 176.600 0.176 0.000 1.007 96 E CA 1.487 57.953 56.400 0.109 0.000 0.845 96 E CB -0.182 29.580 29.700 0.102 0.000 0.766 96 E HN 0.752 nan 8.360 nan 0.000 0.507 97 D N -0.474 120.098 120.400 0.287 0.000 2.358 97 D HA 0.132 4.773 4.640 0.000 0.000 0.224 97 D C 1.244 177.623 176.300 0.132 0.000 1.123 97 D CA 0.298 54.436 54.000 0.229 0.000 0.833 97 D CB 0.512 41.489 40.800 0.295 0.000 0.946 97 D HN 0.327 nan 8.370 nan 0.000 0.505 98 G N -0.636 108.220 108.800 0.092 0.000 2.213 98 G HA2 -0.169 3.791 3.960 0.000 0.000 0.236 98 G HA3 -0.169 3.791 3.960 0.000 0.000 0.236 98 G C 0.689 175.519 174.900 -0.117 0.000 0.991 98 G CA -0.144 44.956 45.100 -0.000 0.000 0.629 98 G HN 0.770 nan 8.290 nan 0.000 0.517 99 G N 0.102 108.782 108.800 -0.200 0.000 2.398 99 G HA2 0.525 4.485 3.960 0.000 0.000 0.246 99 G HA3 0.525 4.485 3.960 0.000 0.000 0.246 99 G C -0.134 174.502 174.900 -0.441 0.000 1.289 99 G CA 0.051 44.641 45.100 -0.851 0.000 0.869 99 G HN 0.776 nan 8.290 nan 0.000 0.543 100 I N 0.926 121.213 120.570 -0.473 0.000 2.533 100 I HA 0.274 4.444 4.170 0.000 0.000 0.290 100 I C -0.620 175.415 176.117 -0.137 0.000 1.056 100 I CA -0.670 60.532 61.300 -0.162 0.000 1.057 100 I CB 2.366 40.281 38.000 -0.142 0.000 1.240 100 I HN 0.306 nan 8.210 nan 0.000 0.423 101 C N 4.463 123.738 119.300 -0.042 0.000 2.369 101 C HA 0.425 4.885 4.460 0.000 0.000 0.322 101 C C 0.027 174.827 174.990 -0.315 0.000 1.258 101 C CA -0.769 58.127 59.018 -0.204 0.000 1.487 101 C CB 0.669 28.343 27.740 -0.111 0.000 2.165 101 C HN 0.728 nan 8.230 nan 0.000 0.483 102 N N 1.214 119.683 118.700 -0.386 0.000 2.400 102 N HA 0.737 5.477 4.740 0.000 0.000 0.288 102 N C -0.646 174.645 175.510 -0.365 0.000 1.024 102 N CA -0.150 52.723 53.050 -0.294 0.000 0.894 102 N CB 1.560 39.922 38.487 -0.208 0.000 1.173 102 N HN 0.867 nan 8.380 nan 0.000 0.487 103 A N 1.006 123.697 122.820 -0.215 0.000 2.556 103 A HA 0.793 5.113 4.320 0.000 0.000 0.294 103 A C -0.691 176.800 177.584 -0.155 0.000 1.091 103 A CA -0.645 51.304 52.037 -0.147 0.000 0.704 103 A CB 1.586 20.604 19.000 0.031 0.000 1.300 103 A HN 0.548 nan 8.150 nan 0.000 0.406 104 T N -0.781 113.565 114.554 -0.346 0.000 2.900 104 T HA 0.729 5.079 4.350 0.000 0.000 0.303 104 T C -1.265 172.920 174.700 -0.859 0.000 1.142 104 T CA -0.784 60.973 62.100 -0.573 0.000 1.007 104 T CB 1.875 70.550 68.868 -0.322 0.000 1.156 104 T HN 0.800 nan 8.240 nan 0.000 0.490 105 N N 0.908 118.881 118.700 -1.211 0.000 2.397 105 N HA 0.379 5.119 4.740 0.000 0.000 0.291 105 N C -2.333 172.755 175.510 -0.703 0.000 1.065 105 N CA -0.409 52.039 53.050 -1.003 0.000 0.884 105 N CB 2.367 40.017 38.487 -1.395 0.000 1.551 105 N HN 0.828 nan 8.380 nan 0.000 0.487 106 D N 3.328 123.505 120.400 -0.373 0.000 2.392 106 D HA 0.411 5.051 4.640 0.000 0.000 0.228 106 D C -0.442 175.772 176.300 -0.144 0.000 1.074 106 D CA -0.234 53.624 54.000 -0.237 0.000 0.838 106 D CB 0.551 41.273 40.800 -0.131 0.000 1.067 106 D HN 0.477 nan 8.370 nan 0.000 0.511 107 I N 3.405 123.864 120.570 -0.185 0.000 2.354 107 I HA 0.327 4.497 4.170 0.000 0.000 0.292 107 I C 0.700 176.920 176.117 0.172 0.000 0.989 107 I CA -0.463 60.855 61.300 0.030 0.000 1.188 107 I CB 1.678 39.616 38.000 -0.103 0.000 1.342 107 I HN 0.351 nan 8.210 nan 0.000 0.457 108 T N 3.594 118.333 114.554 0.308 0.000 2.888 108 T HA 0.768 5.118 4.350 0.000 0.000 0.288 108 T C -0.900 174.045 174.700 0.408 0.000 1.063 108 T CA -0.883 61.396 62.100 0.298 0.000 1.010 108 T CB 2.197 71.162 68.868 0.161 0.000 1.214 108 T HN 0.308 nan 8.240 nan 0.000 0.533 109 L N 1.160 122.565 121.223 0.303 0.000 2.409 109 L HA 0.708 5.048 4.340 0.000 0.000 0.272 109 L C -1.818 175.091 176.870 0.064 0.000 0.980 109 L CA -0.325 54.613 54.840 0.162 0.000 0.826 109 L CB 1.985 44.149 42.059 0.175 0.000 1.268 109 L HN 0.868 nan 8.230 nan 0.000 0.407 110 D N 4.200 124.600 120.400 -0.000 0.000 2.454 110 D HA 0.598 5.238 4.640 0.000 0.000 0.247 110 D C 0.628 176.901 176.300 -0.044 0.000 1.129 110 D CA 0.910 54.907 54.000 -0.005 0.000 0.877 110 D CB 1.135 41.940 40.800 0.008 0.000 1.082 110 D HN 0.933 nan 8.370 nan 0.000 0.537 111 G N 4.786 113.560 108.800 -0.043 0.000 2.565 111 G HA2 -0.314 3.646 3.960 0.000 0.000 0.295 111 G HA3 -0.314 3.646 3.960 0.000 0.000 0.295 111 G C 0.516 175.349 174.900 -0.112 0.000 1.165 111 G CA 0.565 45.631 45.100 -0.056 0.000 0.977 111 G HN 0.619 nan 8.290 nan 0.000 0.546 112 D N 0.016 120.346 120.400 -0.116 0.000 2.388 112 D HA 0.344 4.984 4.640 0.000 0.000 0.221 112 D C 0.475 176.639 176.300 -0.227 0.000 1.133 112 D CA 0.496 54.394 54.000 -0.170 0.000 0.831 112 D CB -0.270 40.478 40.800 -0.087 0.000 0.962 112 D HN 0.673 nan 8.370 nan 0.000 0.502 113 C N 1.314 120.489 119.300 -0.208 0.000 2.319 113 C HA 0.516 4.976 4.460 0.000 0.000 0.323 113 C C -0.649 174.241 174.990 -0.167 0.000 1.277 113 C CA -0.780 58.144 59.018 -0.156 0.000 1.517 113 C CB -0.941 26.763 27.740 -0.060 0.000 2.206 113 C HN 0.243 nan 8.230 nan 0.000 0.486 114 Y N 5.771 126.085 120.300 0.024 0.000 2.346 114 Y HA 0.506 5.057 4.550 0.000 0.000 0.330 114 Y C 0.820 176.731 175.900 0.018 0.000 1.178 114 Y CA -0.279 57.876 58.100 0.092 0.000 1.331 114 Y CB 0.485 39.084 38.460 0.232 0.000 1.253 114 Y HN 0.391 nan 8.280 nan 0.000 0.529 115 I N 4.243 124.984 120.570 0.285 0.000 2.406 115 I HA 0.209 4.379 4.170 0.000 0.000 0.290 115 I C -0.999 175.341 176.117 0.370 0.000 0.999 115 I CA -1.450 59.953 61.300 0.172 0.000 1.124 115 I CB 0.912 38.992 38.000 0.133 0.000 1.289 115 I HN 0.442 nan 8.210 nan 0.000 0.441 116 Y N 3.317 123.695 120.300 0.130 0.000 2.377 116 Y HA 0.455 5.005 4.550 0.000 0.000 0.339 116 Y C 0.462 176.390 175.900 0.045 0.000 1.011 116 Y CA -1.740 56.411 58.100 0.085 0.000 1.093 116 Y CB 1.339 39.875 38.460 0.126 0.000 1.201 116 Y HN 0.514 nan 8.280 nan 0.000 0.455 117 E N 4.070 124.356 120.200 0.142 0.000 2.141 117 E HA 0.534 4.884 4.350 0.000 0.000 0.259 117 E C -1.436 175.149 176.600 -0.026 0.000 0.883 117 E CA -0.213 56.219 56.400 0.053 0.000 0.744 117 E CB 0.607 30.312 29.700 0.009 0.000 1.150 117 E HN 0.647 nan 8.360 nan 0.000 0.420 118 I N 3.269 123.845 120.570 0.009 0.000 2.493 118 I HA 0.472 4.642 4.170 0.000 0.000 0.298 118 I C -0.190 175.896 176.117 -0.052 0.000 0.998 118 I CA -0.980 60.283 61.300 -0.060 0.000 1.137 118 I CB 1.774 39.788 38.000 0.024 0.000 1.310 118 I HN 0.333 nan 8.210 nan 0.000 0.445 119 R N 5.185 125.627 120.500 -0.096 0.000 2.621 119 R HA 0.599 4.939 4.340 0.000 0.000 0.292 119 R C -2.046 174.253 176.300 -0.000 0.000 0.969 119 R CA -0.549 55.512 56.100 -0.065 0.000 0.887 119 R CB 1.294 31.533 30.300 -0.102 0.000 1.180 119 R HN 0.495 nan 8.270 nan 0.000 0.450 120 F N 3.305 123.173 119.950 -0.137 0.000 2.557 120 F HA 0.495 5.022 4.527 0.000 0.000 0.316 120 F C -1.444 174.323 175.800 -0.055 0.000 1.141 120 F CA -0.495 57.462 58.000 -0.073 0.000 0.922 120 F CB 2.005 41.006 39.000 0.001 0.000 1.194 120 F HN 0.517 nan 8.300 nan 0.000 0.443 121 D N 4.767 124.919 120.400 -0.413 0.000 2.575 121 D HA 0.338 4.978 4.640 0.000 0.000 0.250 121 D C -0.624 175.509 176.300 -0.279 0.000 1.279 121 D CA -0.367 53.512 54.000 -0.202 0.000 0.925 121 D CB 2.075 42.792 40.800 -0.138 0.000 1.261 121 D HN 0.761 nan 8.370 nan 0.000 0.567 122 G N 0.562 109.329 108.800 -0.055 0.000 2.416 122 G HA2 0.643 4.603 3.960 0.000 0.000 0.329 122 G HA3 0.643 4.603 3.960 0.000 0.000 0.329 122 G C -0.118 174.823 174.900 0.068 0.000 1.173 122 G CA -0.573 44.558 45.100 0.052 0.000 0.929 122 G HN 0.324 nan 8.290 nan 0.000 0.475 123 V N -0.497 119.375 119.914 -0.071 0.000 3.130 123 V HA 0.693 4.813 4.120 0.000 0.000 0.310 123 V C 0.221 176.180 176.094 -0.224 0.000 1.158 123 V CA -1.186 61.066 62.300 -0.079 0.000 1.029 123 V CB 1.840 33.616 31.823 -0.079 0.000 1.057 123 V HN 0.741 nan 8.190 nan 0.000 0.436 124 N N -0.557 118.075 118.700 -0.113 0.000 2.741 124 N HA -0.184 4.556 4.740 0.000 0.000 0.250 124 N C -0.767 174.653 175.510 -0.150 0.000 1.115 124 N CA 1.123 54.101 53.050 -0.121 0.000 0.724 124 N CB -1.485 36.920 38.487 -0.137 0.000 1.090 124 N HN 0.737 nan 8.380 nan 0.000 0.558 125 F N 1.193 121.147 119.950 0.007 0.000 2.438 125 F HA 0.297 4.824 4.527 0.000 0.000 0.356 125 F C -1.382 174.421 175.800 0.005 0.000 1.099 125 F CA -1.868 56.132 58.000 -0.001 0.000 1.185 125 F CB 0.454 39.431 39.000 -0.038 0.000 1.115 125 F HN -0.148 nan 8.300 nan 0.000 0.526 126 P HA 0.058 nan 4.420 nan 0.000 0.268 126 P C 0.126 177.478 177.300 0.086 0.000 1.204 126 P CA 0.130 63.292 63.100 0.103 0.000 0.768 126 P CB 0.948 32.695 31.700 0.077 0.000 0.842 127 A N 3.962 126.821 122.820 0.064 0.000 1.978 127 A HA -0.227 4.093 4.320 0.000 0.000 0.220 127 A C 1.429 179.021 177.584 0.014 0.000 1.170 127 A CA 2.094 54.158 52.037 0.045 0.000 0.636 127 A CB -1.157 17.867 19.000 0.040 0.000 0.810 127 A HN 0.731 nan 8.150 nan 0.000 0.448 128 N N -0.529 118.175 118.700 0.008 0.000 2.268 128 N HA 0.290 5.030 4.740 0.000 0.000 0.204 128 N C 0.611 176.097 175.510 -0.040 0.000 1.124 128 N CA 0.506 53.546 53.050 -0.016 0.000 0.838 128 N CB -0.369 38.112 38.487 -0.009 0.000 0.994 128 N HN 0.282 nan 8.380 nan 0.000 0.489 129 G N 0.477 109.253 108.800 -0.040 0.000 2.580 129 G HA2 0.312 4.273 3.960 0.000 0.000 0.278 129 G HA3 0.312 4.273 3.960 0.000 0.000 0.278 129 G C -1.603 173.182 174.900 -0.191 0.000 1.212 129 G CA -1.381 43.658 45.100 -0.100 0.000 0.939 129 G HN -0.019 nan 8.290 nan 0.000 0.513 130 P HA -0.061 nan 4.420 nan 0.000 0.218 130 P C 1.902 179.003 177.300 -0.331 0.000 1.149 130 P CA 0.317 63.188 63.100 -0.381 0.000 0.817 130 P CB 0.176 31.502 31.700 -0.623 0.000 0.785 131 V N -0.887 118.811 119.914 -0.360 0.000 2.283 131 V HA -0.179 3.941 4.120 0.000 0.000 0.243 131 V C 2.231 178.174 176.094 -0.251 0.000 1.039 131 V CA 1.653 63.731 62.300 -0.370 0.000 1.016 131 V CB -1.004 30.392 31.823 -0.711 0.000 0.650 131 V HN 0.064 nan 8.190 nan 0.000 0.449 132 M N -0.475 119.017 119.600 -0.180 0.000 2.394 132 M HA -0.039 4.441 4.480 0.000 0.000 0.264 132 M C 1.858 178.108 176.300 -0.084 0.000 1.073 132 M CA 1.223 56.474 55.300 -0.082 0.000 1.111 132 M CB -1.018 31.574 32.600 -0.013 0.000 1.401 132 M HN 0.425 nan 8.290 nan 0.000 0.448 133 Q N 0.285 120.018 119.800 -0.112 0.000 2.319 133 Q HA 0.097 4.437 4.340 0.000 0.000 0.202 133 Q C -0.268 175.657 176.000 -0.125 0.000 0.896 133 Q CA -0.157 55.584 55.803 -0.103 0.000 0.942 133 Q CB 0.353 29.034 28.738 -0.095 0.000 1.083 133 Q HN 0.386 nan 8.270 nan 0.000 0.510 134 K N 0.807 121.112 120.400 -0.158 0.000 3.257 134 K HA -0.210 4.110 4.320 0.000 0.000 0.270 134 K C -0.098 176.404 176.600 -0.164 0.000 0.984 134 K CA 0.381 56.557 56.287 -0.184 0.000 0.739 134 K CB -0.875 31.512 32.500 -0.189 0.000 1.351 134 K HN 0.242 nan 8.250 nan 0.000 0.463 135 R N 0.386 120.783 120.500 -0.171 0.000 2.552 135 R HA 0.024 4.364 4.340 0.000 0.000 0.314 135 R C 0.471 176.679 176.300 -0.153 0.000 1.041 135 R CA 0.330 56.343 56.100 -0.147 0.000 1.076 135 R CB 0.618 30.833 30.300 -0.142 0.000 1.290 135 R HN 0.399 nan 8.270 nan 0.000 0.563 136 T N -3.523 110.929 114.554 -0.170 0.000 2.928 136 T HA 0.338 4.688 4.350 0.000 0.000 0.284 136 T C 1.099 175.721 174.700 -0.129 0.000 1.008 136 T CA -0.767 61.234 62.100 -0.164 0.000 1.057 136 T CB 2.184 70.930 68.868 -0.204 0.000 1.018 136 T HN -0.206 nan 8.240 nan 0.000 0.493 137 V N 1.301 121.150 119.914 -0.108 0.000 2.743 137 V HA 0.364 4.484 4.120 0.000 0.000 0.237 137 V C 0.554 176.635 176.094 -0.022 0.000 1.113 137 V CA 1.033 63.304 62.300 -0.049 0.000 1.141 137 V CB -0.455 31.347 31.823 -0.034 0.000 0.873 137 V HN 1.167 nan 8.190 nan 0.000 0.486 138 K N -1.839 118.535 120.400 -0.043 0.000 2.711 138 K HA 0.217 4.537 4.320 0.000 0.000 0.294 138 K C -2.140 174.470 176.600 0.017 0.000 1.037 138 K CA -0.858 55.441 56.287 0.021 0.000 0.858 138 K CB 0.574 33.156 32.500 0.137 0.000 1.521 138 K HN 0.015 nan 8.250 nan 0.000 0.386 139 W N 1.721 123.124 121.300 0.171 0.000 2.316 139 W HA 0.266 4.926 4.660 0.000 0.000 0.321 139 W C 0.415 177.019 176.519 0.141 0.000 1.203 139 W CA -0.244 57.193 57.345 0.152 0.000 1.214 139 W CB 0.934 30.474 29.460 0.133 0.000 1.169 139 W HN 0.323 nan 8.180 nan 0.000 0.561 140 E N 2.698 123.129 120.200 0.384 0.000 2.374 140 E HA 0.211 4.561 4.350 0.000 0.000 0.260 140 E C -1.993 174.658 176.600 0.085 0.000 1.101 140 E CA -1.683 54.833 56.400 0.194 0.000 0.907 140 E CB -0.113 29.673 29.700 0.143 0.000 1.014 140 E HN 0.009 nan 8.360 nan 0.000 0.427 141 P HA 0.003 nan 4.420 nan 0.000 0.270 141 P C -0.581 176.674 177.300 -0.077 0.000 1.223 141 P CA 0.188 63.163 63.100 -0.210 0.000 0.785 141 P CB 0.625 32.078 31.700 -0.410 0.000 0.923 142 S N -0.760 114.918 115.700 -0.036 0.000 2.685 142 S HA 0.722 5.192 4.470 0.000 0.000 0.282 142 S C -1.116 173.508 174.600 0.041 0.000 1.159 142 S CA -0.635 57.546 58.200 -0.032 0.000 0.833 142 S CB 1.279 64.406 63.200 -0.121 0.000 1.151 142 S HN 0.233 nan 8.310 nan 0.000 0.485 143 T N 1.333 115.913 114.554 0.043 0.000 2.864 143 T HA 0.448 4.798 4.350 0.000 0.000 0.299 143 T C -0.902 173.863 174.700 0.109 0.000 1.011 143 T CA -0.433 61.731 62.100 0.107 0.000 0.975 143 T CB 1.143 70.075 68.868 0.107 0.000 0.962 143 T HN 0.714 nan 8.240 nan 0.000 0.448 144 E N 2.550 122.834 120.200 0.139 0.000 2.301 144 E HA 0.358 4.708 4.350 0.000 0.000 0.275 144 E C -0.778 175.828 176.600 0.009 0.000 1.030 144 E CA -0.780 55.667 56.400 0.079 0.000 0.852 144 E CB 0.571 30.365 29.700 0.155 0.000 1.060 144 E HN 0.140 nan 8.360 nan 0.000 0.401 145 K N 3.537 123.913 120.400 -0.040 0.000 2.293 145 K HA 0.361 4.681 4.320 0.000 0.000 0.267 145 K C -1.216 175.190 176.600 -0.322 0.000 1.010 145 K CA -0.392 55.756 56.287 -0.232 0.000 0.875 145 K CB 1.049 33.530 32.500 -0.031 0.000 1.106 145 K HN 0.335 nan 8.250 nan 0.000 0.450 146 L N 4.811 125.616 121.223 -0.697 0.000 2.322 146 L HA 0.583 4.923 4.340 0.000 0.000 0.281 146 L C -0.934 175.584 176.870 -0.586 0.000 1.014 146 L CA -0.839 53.642 54.840 -0.599 0.000 0.815 146 L CB 0.728 42.348 42.059 -0.731 0.000 1.247 146 L HN 0.557 nan 8.230 nan 0.000 0.421 147 Y N 0.535 120.603 120.300 -0.387 0.000 2.571 147 Y HA 0.775 5.325 4.550 0.000 0.000 0.341 147 Y C -0.919 174.915 175.900 -0.110 0.000 1.076 147 Y CA -1.654 56.328 58.100 -0.197 0.000 1.029 147 Y CB 0.739 39.194 38.460 -0.009 0.000 1.308 147 Y HN 0.169 nan 8.280 nan 0.000 0.461 148 V N 3.244 123.157 119.914 -0.001 0.000 2.649 148 V HA 0.592 4.712 4.120 0.000 0.000 0.292 148 V C -0.222 175.884 176.094 0.021 0.000 1.055 148 V CA -0.221 62.035 62.300 -0.074 0.000 1.023 148 V CB 1.211 33.014 31.823 -0.033 0.000 0.992 148 V HN 0.813 nan 8.190 nan 0.000 0.480 149 R N 2.709 123.182 120.500 -0.045 0.000 2.535 149 R HA 0.358 4.698 4.340 0.000 0.000 0.274 149 R C -0.886 175.408 176.300 -0.009 0.000 1.090 149 R CA -0.407 55.704 56.100 0.018 0.000 0.930 149 R CB 1.054 31.385 30.300 0.051 0.000 1.223 149 R HN 0.740 nan 8.270 nan 0.000 0.441 150 D N 3.648 124.055 120.400 0.011 0.000 2.686 150 D HA -0.195 4.445 4.640 0.000 0.000 0.235 150 D C 0.710 177.011 176.300 0.002 0.000 1.160 150 D CA 2.146 56.150 54.000 0.006 0.000 0.645 150 D CB -1.012 39.791 40.800 0.005 0.000 1.039 150 D HN 1.072 nan 8.370 nan 0.000 0.423 151 G N -2.319 106.482 108.800 0.002 0.000 2.184 151 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 151 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 151 G C 0.515 175.424 174.900 0.015 0.000 0.975 151 G CA 1.288 46.394 45.100 0.011 0.000 0.642 151 G HN 1.266 nan 8.290 nan 0.000 0.536 152 V N -2.861 117.037 119.914 -0.027 0.000 3.181 152 V HA 0.936 5.056 4.120 0.000 0.000 0.314 152 V C 0.037 175.988 176.094 -0.238 0.000 1.173 152 V CA -1.362 60.901 62.300 -0.062 0.000 1.052 152 V CB 1.987 33.808 31.823 -0.003 0.000 1.123 152 V HN 0.755 nan 8.190 nan 0.000 0.454 153 L N 1.812 122.794 121.223 -0.403 0.000 2.307 153 L HA 0.697 5.037 4.340 0.000 0.000 0.284 153 L C -0.250 176.474 176.870 -0.243 0.000 1.023 153 L CA -0.175 54.384 54.840 -0.468 0.000 0.810 153 L CB 1.261 42.785 42.059 -0.892 0.000 1.231 153 L HN 0.738 nan 8.230 nan 0.000 0.423 154 K N 3.328 123.460 120.400 -0.447 0.000 2.203 154 K HA 0.816 5.136 4.320 0.000 0.000 0.251 154 K C -0.481 175.855 176.600 -0.439 0.000 0.944 154 K CA -0.653 55.311 56.287 -0.538 0.000 0.829 154 K CB 1.976 33.875 32.500 -1.003 0.000 1.125 154 K HN 0.787 nan 8.250 nan 0.000 0.430 155 G N 1.969 110.647 108.800 -0.205 0.000 2.739 155 G HA2 0.421 4.381 3.960 0.000 0.000 0.291 155 G HA3 0.421 4.381 3.960 0.000 0.000 0.291 155 G C -1.328 173.560 174.900 -0.020 0.000 1.478 155 G CA -0.458 44.628 45.100 -0.023 0.000 1.062 155 G HN 0.328 nan 8.290 nan 0.000 0.532 156 D N 0.416 120.847 120.400 0.050 0.000 2.350 156 D HA 0.644 5.284 4.640 0.000 0.000 0.245 156 D C -0.730 175.586 176.300 0.027 0.000 1.036 156 D CA -0.381 53.660 54.000 0.069 0.000 0.848 156 D CB 2.804 43.689 40.800 0.142 0.000 1.307 156 D HN 0.382 nan 8.370 nan 0.000 0.469 157 V N 1.802 121.706 119.914 -0.017 0.000 2.969 157 V HA 0.352 4.472 4.120 0.000 0.000 0.304 157 V C -1.629 174.349 176.094 -0.194 0.000 1.192 157 V CA -0.767 61.463 62.300 -0.116 0.000 0.962 157 V CB 2.280 33.973 31.823 -0.216 0.000 1.045 157 V HN 0.400 nan 8.190 nan 0.000 0.428 158 N N 6.783 125.389 118.700 -0.156 0.000 2.420 158 N HA 0.466 5.207 4.740 0.000 0.000 0.249 158 N C -0.584 174.792 175.510 -0.224 0.000 1.033 158 N CA -0.216 52.744 53.050 -0.150 0.000 0.944 158 N CB 1.175 39.617 38.487 -0.075 0.000 1.113 158 N HN 0.595 nan 8.380 nan 0.000 0.502 159 M N 1.161 120.580 119.600 -0.302 0.000 2.537 159 M HA 0.629 5.109 4.480 0.000 0.000 0.324 159 M C -0.175 176.179 176.300 0.089 0.000 1.187 159 M CA -0.961 54.181 55.300 -0.264 0.000 0.993 159 M CB 1.674 33.794 32.600 -0.800 0.000 1.666 159 M HN 0.402 nan 8.290 nan 0.000 0.461 160 A N 2.855 125.858 122.820 0.304 0.000 2.408 160 A HA 0.756 5.076 4.320 0.000 0.000 0.295 160 A C -1.404 176.426 177.584 0.410 0.000 1.040 160 A CA -0.640 51.592 52.037 0.324 0.000 0.707 160 A CB 1.266 20.368 19.000 0.169 0.000 1.235 160 A HN 0.819 nan 8.150 nan 0.000 0.418 161 L N 2.667 124.011 121.223 0.202 0.000 2.275 161 L HA 0.432 4.772 4.340 0.000 0.000 0.288 161 L C 0.855 177.751 176.870 0.043 0.000 1.046 161 L CA -0.491 54.315 54.840 -0.057 0.000 0.805 161 L CB 1.877 43.765 42.059 -0.286 0.000 1.193 161 L HN 0.869 nan 8.230 nan 0.000 0.426 162 S N 4.221 119.894 115.700 -0.044 0.000 2.565 162 S HA 0.565 5.035 4.470 0.000 0.000 0.276 162 S C -0.350 174.135 174.600 -0.190 0.000 1.326 162 S CA -0.780 57.246 58.200 -0.290 0.000 1.045 162 S CB 0.838 63.922 63.200 -0.193 0.000 0.918 162 S HN 0.425 nan 8.310 nan 0.000 0.505 163 L N 1.608 122.704 121.223 -0.211 0.000 2.334 163 L HA 0.457 4.797 4.340 0.000 0.000 0.272 163 L C 0.590 177.392 176.870 -0.113 0.000 1.020 163 L CA -0.921 53.838 54.840 -0.136 0.000 0.812 163 L CB 0.990 42.983 42.059 -0.111 0.000 1.264 163 L HN 0.697 nan 8.230 nan 0.000 0.439 164 E N 1.140 121.285 120.200 -0.093 0.000 2.417 164 E HA 0.174 4.524 4.350 0.000 0.000 0.261 164 E C 0.770 177.334 176.600 -0.059 0.000 1.000 164 E CA 0.838 57.197 56.400 -0.067 0.000 0.919 164 E CB 0.499 30.162 29.700 -0.062 0.000 0.955 164 E HN 0.880 nan 8.360 nan 0.000 0.455 165 G N 2.380 111.153 108.800 -0.046 0.000 2.213 165 G HA2 -0.169 3.791 3.960 0.000 0.000 0.236 165 G HA3 -0.169 3.791 3.960 0.000 0.000 0.236 165 G C 0.510 175.389 174.900 -0.036 0.000 0.991 165 G CA -0.160 44.919 45.100 -0.035 0.000 0.629 165 G HN 1.236 nan 8.290 nan 0.000 0.517 166 G N -1.611 107.155 108.800 -0.058 0.000 2.497 166 G HA2 0.581 4.541 3.960 0.000 0.000 0.686 166 G HA3 0.581 4.541 3.960 0.000 0.000 0.686 166 G C 0.911 175.763 174.900 -0.079 0.000 1.288 166 G CA 1.067 46.130 45.100 -0.062 0.000 0.899 166 G HN 2.626 nan 8.290 nan 0.000 0.608 167 G N -0.674 108.079 108.800 -0.077 0.000 2.756 167 G HA2 0.412 4.372 3.960 0.000 0.000 0.678 167 G HA3 0.412 4.372 3.960 0.000 0.000 0.678 167 G C -0.591 174.187 174.900 -0.204 0.000 1.349 167 G CA 0.598 45.687 45.100 -0.019 0.000 0.847 167 G HN 2.024 nan 8.290 nan 0.000 0.548 168 H N -1.614 117.503 119.070 0.079 0.000 2.834 168 H HA 0.688 5.244 4.556 0.000 0.000 0.369 168 H C -1.027 174.417 175.328 0.193 0.000 1.174 168 H CA -0.425 55.691 56.048 0.112 0.000 1.165 168 H CB 1.911 31.729 29.762 0.092 0.000 1.820 168 H HN 0.785 nan 8.280 nan 0.000 0.558 169 Y N 1.655 122.054 120.300 0.165 0.000 2.332 169 Y HA 0.403 4.953 4.550 0.000 0.000 0.326 169 Y C -0.968 175.065 175.900 0.222 0.000 0.978 169 Y CA -0.991 57.203 58.100 0.156 0.000 1.205 169 Y CB 0.622 39.141 38.460 0.098 0.000 1.131 169 Y HN 0.479 nan 8.280 nan 0.000 0.462 170 R N 4.093 124.607 120.500 0.024 0.000 2.459 170 R HA 0.533 4.873 4.340 0.000 0.000 0.281 170 R C -1.055 175.145 176.300 -0.167 0.000 1.050 170 R CA -0.313 55.769 56.100 -0.030 0.000 1.055 170 R CB 1.298 31.606 30.300 0.014 0.000 1.045 170 R HN 0.784 nan 8.270 nan 0.000 0.495 171 C N 2.094 121.326 119.300 -0.113 0.000 2.686 171 C HA 0.363 4.823 4.460 0.000 0.000 0.318 171 C C -1.459 173.459 174.990 -0.121 0.000 1.160 171 C CA -0.689 58.180 59.018 -0.248 0.000 1.396 171 C CB 1.516 28.994 27.740 -0.437 0.000 1.924 171 C HN 0.698 nan 8.230 nan 0.000 0.471 172 D N 4.079 124.437 120.400 -0.071 0.000 2.280 172 D HA 0.485 5.125 4.640 0.000 0.000 0.236 172 D C -0.696 175.701 176.300 0.162 0.000 1.082 172 D CA 0.067 54.068 54.000 0.002 0.000 0.834 172 D CB 0.946 41.735 40.800 -0.018 0.000 1.100 172 D HN 0.331 nan 8.370 nan 0.000 0.486 173 F N 1.535 121.375 119.950 -0.185 0.000 2.421 173 F HA 0.398 4.925 4.527 0.000 0.000 0.337 173 F C 0.800 176.511 175.800 -0.149 0.000 1.105 173 F CA -0.729 57.154 58.000 -0.196 0.000 1.049 173 F CB 1.219 40.069 39.000 -0.250 0.000 1.139 173 F HN -0.088 nan 8.300 nan 0.000 0.479 174 K N 2.253 122.648 120.400 -0.007 0.000 2.640 174 K HA 0.460 4.780 4.320 0.000 0.000 0.245 174 K C -1.058 175.457 176.600 -0.142 0.000 0.962 174 K CA -0.490 55.768 56.287 -0.048 0.000 0.896 174 K CB 1.997 34.476 32.500 -0.035 0.000 1.147 174 K HN 0.544 nan 8.250 nan 0.000 0.445 175 T N 1.188 115.614 114.554 -0.213 0.000 2.856 175 T HA 0.398 4.749 4.350 0.000 0.000 0.283 175 T C -0.393 174.038 174.700 -0.449 0.000 1.008 175 T CA -0.527 61.337 62.100 -0.393 0.000 0.997 175 T CB 1.719 70.183 68.868 -0.673 0.000 0.992 175 T HN 0.280 nan 8.240 nan 0.000 0.454 176 T N 2.961 117.283 114.554 -0.387 0.000 2.809 176 T HA 0.499 4.849 4.350 0.000 0.000 0.284 176 T C -1.219 173.364 174.700 -0.195 0.000 0.992 176 T CA -0.494 61.451 62.100 -0.259 0.000 0.957 176 T CB 0.291 69.096 68.868 -0.105 0.000 0.942 176 T HN 0.400 nan 8.240 nan 0.000 0.439 177 Y N 2.005 122.376 120.300 0.118 0.000 2.341 177 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 177 Y C 0.660 176.730 175.900 0.282 0.000 1.014 177 Y CA -1.000 57.297 58.100 0.328 0.000 1.111 177 Y CB 1.322 39.991 38.460 0.350 0.000 1.194 177 Y HN 0.335 nan 8.280 nan 0.000 0.462 178 K N 2.513 123.232 120.400 0.532 0.000 2.604 178 K HA 0.679 4.999 4.320 0.000 0.000 0.247 178 K C -0.714 176.080 176.600 0.324 0.000 0.956 178 K CA -0.710 55.796 56.287 0.366 0.000 0.896 178 K CB 1.765 34.383 32.500 0.197 0.000 1.131 178 K HN 0.767 nan 8.250 nan 0.000 0.440 179 A N 2.454 125.395 122.820 0.201 0.000 2.445 179 A HA 0.085 4.405 4.320 0.000 0.000 0.242 179 A C 0.466 178.030 177.584 -0.033 0.000 1.075 179 A CA 0.018 52.000 52.037 -0.092 0.000 0.777 179 A CB 0.255 18.945 19.000 -0.516 0.000 1.013 179 A HN 0.794 nan 8.150 nan 0.000 0.493 180 K N 0.301 120.662 120.400 -0.065 0.000 2.458 180 K HA 0.042 4.362 4.320 0.000 0.000 0.194 180 K C 0.277 176.839 176.600 -0.064 0.000 1.024 180 K CA 0.760 57.017 56.287 -0.049 0.000 1.108 180 K CB -0.128 32.339 32.500 -0.054 0.000 0.846 180 K HN 0.768 nan 8.250 nan 0.000 0.518 181 K N -1.954 118.388 120.400 -0.096 0.000 2.533 181 K HA 0.293 4.613 4.320 0.000 0.000 0.284 181 K C -0.859 175.679 176.600 -0.103 0.000 1.025 181 K CA -0.975 55.261 56.287 -0.085 0.000 0.900 181 K CB 1.266 33.715 32.500 -0.086 0.000 1.519 181 K HN -0.303 nan 8.250 nan 0.000 0.432 182 V N 1.847 121.716 119.914 -0.077 0.000 2.572 182 V HA 0.266 4.386 4.120 0.000 0.000 0.291 182 V C 0.127 176.156 176.094 -0.108 0.000 1.039 182 V CA -0.134 62.122 62.300 -0.072 0.000 1.055 182 V CB 0.506 32.303 31.823 -0.043 0.000 0.969 182 V HN 0.584 nan 8.190 nan 0.000 0.482 183 V N 2.283 122.119 119.914 -0.129 0.000 3.159 183 V HA 0.563 4.684 4.120 0.000 0.000 0.308 183 V C -0.504 175.537 176.094 -0.089 0.000 1.190 183 V CA -1.131 61.070 62.300 -0.165 0.000 1.037 183 V CB 1.917 33.526 31.823 -0.356 0.000 1.060 183 V HN 0.723 nan 8.190 nan 0.000 0.437 184 Q N 1.394 121.146 119.800 -0.080 0.000 2.337 184 Q HA 0.436 4.776 4.340 0.000 0.000 0.270 184 Q C -0.938 175.065 176.000 0.006 0.000 1.002 184 Q CA -0.047 55.734 55.803 -0.036 0.000 0.888 184 Q CB 1.142 29.853 28.738 -0.045 0.000 1.222 184 Q HN 0.641 nan 8.270 nan 0.000 0.400 185 L N 5.575 126.813 121.223 0.026 0.000 2.312 185 L HA 0.457 4.798 4.340 0.000 0.000 0.281 185 L C -1.850 175.019 176.870 -0.001 0.000 1.070 185 L CA -1.921 52.942 54.840 0.039 0.000 0.805 185 L CB 0.766 42.837 42.059 0.021 0.000 1.174 185 L HN 0.468 nan 8.230 nan 0.000 0.434 186 P HA 0.246 nan 4.420 nan 0.000 0.281 186 P C -1.208 176.116 177.300 0.039 0.000 1.264 186 P CA -0.606 62.482 63.100 -0.021 0.000 0.824 186 P CB 1.381 33.043 31.700 -0.064 0.000 1.092 187 D N -0.540 119.898 120.400 0.063 0.000 2.423 187 D HA 0.128 4.768 4.640 0.000 0.000 0.255 187 D C -0.148 176.273 176.300 0.201 0.000 1.174 187 D CA -0.160 53.909 54.000 0.115 0.000 1.008 187 D CB 0.177 41.036 40.800 0.098 0.000 1.101 187 D HN 0.327 nan 8.370 nan 0.000 0.516 188 Y N 1.901 122.230 120.300 0.050 0.000 2.810 188 Y HA -0.058 4.492 4.550 0.000 0.000 0.332 188 Y C 0.764 176.615 175.900 -0.082 0.000 1.243 188 Y CA 1.009 59.087 58.100 -0.036 0.000 1.537 188 Y CB -0.037 38.368 38.460 -0.091 0.000 1.265 188 Y HN 0.337 nan 8.280 nan 0.000 0.572 189 H N 3.382 122.053 119.070 -0.665 0.000 2.905 189 H HA 0.468 5.024 4.556 0.000 0.000 0.280 189 H C -1.969 172.724 175.328 -1.058 0.000 1.445 189 H CA -1.273 54.380 56.048 -0.660 0.000 1.165 189 H CB 0.692 30.323 29.762 -0.217 0.000 1.857 189 H HN 0.468 nan 8.280 nan 0.000 0.567 190 F N -0.585 119.164 119.950 -0.335 0.000 2.593 190 F HA 0.616 5.143 4.527 0.000 0.000 0.320 190 F C -0.387 175.153 175.800 -0.433 0.000 1.060 190 F CA -1.081 56.623 58.000 -0.493 0.000 0.940 190 F CB 2.374 40.967 39.000 -0.679 0.000 1.268 190 F HN 0.293 nan 8.300 nan 0.000 0.475 191 V N 1.490 121.331 119.914 -0.122 0.000 2.524 191 V HA 0.291 4.411 4.120 0.000 0.000 0.297 191 V C -1.173 174.823 176.094 -0.163 0.000 1.035 191 V CA -0.846 61.339 62.300 -0.193 0.000 0.867 191 V CB 1.631 33.274 31.823 -0.300 0.000 1.004 191 V HN 0.607 nan 8.190 nan 0.000 0.426 192 D N 3.546 123.914 120.400 -0.053 0.000 2.304 192 D HA 0.433 5.073 4.640 0.000 0.000 0.250 192 D C -0.228 175.963 176.300 -0.181 0.000 1.107 192 D CA 0.179 54.176 54.000 -0.005 0.000 0.885 192 D CB 0.701 41.546 40.800 0.076 0.000 1.192 192 D HN 0.515 nan 8.370 nan 0.000 0.436 193 H N 0.761 119.810 119.070 -0.035 0.000 2.821 193 H HA 0.368 4.924 4.556 0.000 0.000 0.373 193 H C -0.793 174.481 175.328 -0.090 0.000 1.165 193 H CA -0.488 55.513 56.048 -0.079 0.000 1.154 193 H CB 2.202 31.914 29.762 -0.083 0.000 1.765 193 H HN 0.510 nan 8.280 nan 0.000 0.549 194 H N 1.759 120.731 119.070 -0.163 0.000 3.277 194 H HA 0.302 4.858 4.556 0.000 0.000 0.329 194 H C -1.349 173.935 175.328 -0.073 0.000 1.034 194 H CA -0.392 55.557 56.048 -0.166 0.000 1.530 194 H CB 1.409 30.984 29.762 -0.312 0.000 1.837 194 H HN 0.466 nan 8.280 nan 0.000 0.493 195 I N 4.479 125.195 120.570 0.244 0.000 2.412 195 I HA 0.356 4.527 4.170 0.000 0.000 0.296 195 I C -1.059 175.177 176.117 0.199 0.000 0.987 195 I CA -0.278 61.131 61.300 0.181 0.000 1.180 195 I CB 1.281 39.396 38.000 0.191 0.000 1.340 195 I HN 0.694 nan 8.210 nan 0.000 0.455 196 E N 7.036 127.322 120.200 0.142 0.000 2.321 196 E HA 0.405 4.755 4.350 0.000 0.000 0.278 196 E C -1.250 175.444 176.600 0.156 0.000 0.902 196 E CA -0.645 55.827 56.400 0.119 0.000 0.758 196 E CB 2.735 32.406 29.700 -0.048 0.000 1.213 196 E HN 0.495 nan 8.360 nan 0.000 0.426 197 I N 3.805 124.480 120.570 0.175 0.000 2.322 197 I HA 0.075 4.245 4.170 0.000 0.000 0.292 197 I C 1.144 177.315 176.117 0.089 0.000 1.060 197 I CA -0.253 61.150 61.300 0.171 0.000 1.309 197 I CB 0.511 38.640 38.000 0.215 0.000 1.415 197 I HN 0.354 nan 8.210 nan 0.000 0.492 198 K N 3.711 124.121 120.400 0.016 0.000 2.243 198 K HA 0.071 4.391 4.320 0.000 0.000 0.201 198 K C 0.548 177.105 176.600 -0.072 0.000 1.051 198 K CA 0.499 56.727 56.287 -0.098 0.000 0.970 198 K CB 0.110 32.418 32.500 -0.321 0.000 0.755 198 K HN 0.739 nan 8.250 nan 0.000 0.465 199 S N -0.138 115.535 115.700 -0.044 0.000 2.567 199 S HA 0.537 5.008 4.470 0.000 0.000 0.270 199 S C -1.219 173.300 174.600 -0.135 0.000 1.152 199 S CA -1.024 57.088 58.200 -0.146 0.000 0.835 199 S CB 1.522 64.636 63.200 -0.143 0.000 1.115 199 S HN 0.450 nan 8.310 nan 0.000 0.459 200 H N -1.355 117.554 119.070 -0.268 0.000 3.037 200 H HA 0.697 5.254 4.556 0.000 0.000 0.336 200 H C -1.430 173.669 175.328 -0.382 0.000 1.323 200 H CA -0.705 55.096 56.048 -0.412 0.000 1.159 200 H CB 0.118 29.410 29.762 -0.784 0.000 1.882 200 H HN 0.663 nan 8.280 nan 0.000 0.535 201 D N 0.410 120.678 120.400 -0.220 0.000 2.478 201 D HA 0.089 4.729 4.640 0.000 0.000 0.269 201 D C 1.278 177.508 176.300 -0.115 0.000 1.232 201 D CA -0.438 53.455 54.000 -0.178 0.000 1.059 201 D CB 0.883 41.614 40.800 -0.115 0.000 1.104 201 D HN 0.860 nan 8.370 nan 0.000 0.566 202 K N -0.382 119.969 120.400 -0.083 0.000 2.107 202 K HA -0.278 4.042 4.320 0.000 0.000 0.211 202 K C 0.106 176.715 176.600 0.015 0.000 1.049 202 K CA 2.179 58.447 56.287 -0.032 0.000 0.927 202 K CB -0.634 31.849 32.500 -0.028 0.000 0.714 202 K HN 0.547 nan 8.250 nan 0.000 0.452 203 D N -2.210 118.199 120.400 0.014 0.000 2.571 203 D HA 0.058 4.698 4.640 0.000 0.000 0.239 203 D C -0.703 175.699 176.300 0.170 0.000 1.267 203 D CA -0.750 53.303 54.000 0.088 0.000 0.823 203 D CB -0.311 40.510 40.800 0.035 0.000 1.056 203 D HN 0.340 nan 8.370 nan 0.000 0.494 204 Y N -0.245 119.996 120.300 -0.098 0.000 4.490 204 Y HA -0.316 4.234 4.550 0.000 0.000 0.233 204 Y C 1.620 177.430 175.900 -0.150 0.000 1.101 204 Y CA 0.606 58.574 58.100 -0.220 0.000 2.010 204 Y CB -2.596 35.660 38.460 -0.340 0.000 1.622 204 Y HN 0.098 nan 8.280 nan 0.000 0.675 205 S N -0.603 115.106 115.700 0.015 0.000 2.447 205 S HA -0.030 4.440 4.470 0.000 0.000 0.233 205 S C 0.515 175.118 174.600 0.005 0.000 1.006 205 S CA 1.110 59.329 58.200 0.031 0.000 0.957 205 S CB -0.088 63.120 63.200 0.014 0.000 0.773 205 S HN 0.558 nan 8.310 nan 0.000 0.507 206 N N -0.173 118.492 118.700 -0.059 0.000 2.295 206 N HA 0.578 5.318 4.740 0.000 0.000 0.293 206 N C -1.637 173.784 175.510 -0.147 0.000 1.040 206 N CA -0.364 52.639 53.050 -0.079 0.000 0.840 206 N CB 2.424 40.871 38.487 -0.067 0.000 1.468 206 N HN -0.163 nan 8.380 nan 0.000 0.478 207 V N 1.657 121.484 119.914 -0.144 0.000 2.760 207 V HA 0.452 4.573 4.120 0.000 0.000 0.309 207 V C -0.902 175.155 176.094 -0.062 0.000 1.077 207 V CA -0.830 61.373 62.300 -0.161 0.000 0.910 207 V CB 2.051 33.667 31.823 -0.346 0.000 1.008 207 V HN 0.686 nan 8.190 nan 0.000 0.424 208 N N 3.384 122.078 118.700 -0.010 0.000 2.469 208 N HA 0.593 5.333 4.740 0.000 0.000 0.253 208 N C -1.284 174.323 175.510 0.163 0.000 0.970 208 N CA -0.306 52.780 53.050 0.060 0.000 0.940 208 N CB 1.336 39.869 38.487 0.076 0.000 1.128 208 N HN 0.604 nan 8.380 nan 0.000 0.503 209 L N 4.029 125.356 121.223 0.172 0.000 2.329 209 L HA 0.533 4.873 4.340 0.000 0.000 0.279 209 L C -0.972 176.049 176.870 0.253 0.000 1.014 209 L CA -0.455 54.531 54.840 0.242 0.000 0.814 209 L CB 1.134 43.320 42.059 0.212 0.000 1.257 209 L HN 0.677 nan 8.230 nan 0.000 0.424 210 H N 3.440 122.550 119.070 0.066 0.000 2.747 210 H HA 0.554 5.111 4.556 0.000 0.000 0.371 210 H C -1.292 174.074 175.328 0.062 0.000 1.161 210 H CA -0.874 55.201 56.048 0.045 0.000 1.167 210 H CB 2.695 32.476 29.762 0.031 0.000 1.732 210 H HN 0.549 nan 8.280 nan 0.000 0.544 211 E N 1.461 121.761 120.200 0.167 0.000 2.352 211 E HA 0.171 4.521 4.350 0.000 0.000 0.280 211 E C -1.779 174.926 176.600 0.176 0.000 0.930 211 E CA -0.739 55.742 56.400 0.135 0.000 0.765 211 E CB 2.532 32.308 29.700 0.128 0.000 1.219 211 E HN 0.817 nan 8.360 nan 0.000 0.434 212 H N 0.367 119.517 119.070 0.134 0.000 2.771 212 H HA 0.851 5.407 4.556 0.000 0.000 0.361 212 H C -1.736 173.661 175.328 0.115 0.000 1.108 212 H CA -0.609 55.508 56.048 0.116 0.000 1.201 212 H CB 1.822 31.645 29.762 0.102 0.000 1.681 212 H HN 0.503 nan 8.280 nan 0.000 0.534 213 A N 2.680 125.599 122.820 0.164 0.000 2.515 213 A HA 0.715 5.035 4.320 0.000 0.000 0.298 213 A C -1.387 176.207 177.584 0.017 0.000 1.059 213 A CA -0.938 51.092 52.037 -0.012 0.000 0.698 213 A CB 1.626 20.528 19.000 -0.164 0.000 1.289 213 A HN 0.752 nan 8.150 nan 0.000 0.404 214 E N 0.332 120.508 120.200 -0.040 0.000 2.290 214 E HA 0.617 4.967 4.350 0.000 0.000 0.274 214 E C -0.426 176.131 176.600 -0.071 0.000 0.889 214 E CA -0.346 56.043 56.400 -0.019 0.000 0.760 214 E CB 2.041 31.779 29.700 0.064 0.000 1.206 214 E HN 0.991 nan 8.360 nan 0.000 0.419 215 A N 3.315 125.996 122.820 -0.231 0.000 2.316 215 A HA 0.732 5.052 4.320 0.000 0.000 0.284 215 A C -0.470 177.111 177.584 -0.005 0.000 1.115 215 A CA -0.322 51.531 52.037 -0.306 0.000 0.812 215 A CB 0.340 18.713 19.000 -1.045 0.000 1.064 215 A HN 0.773 nan 8.150 nan 0.000 0.489 216 H N -1.067 118.026 119.070 0.039 0.000 2.981 216 H HA 0.804 5.360 4.556 0.000 0.000 0.327 216 H C -0.864 174.647 175.328 0.305 0.000 1.342 216 H CA -0.183 55.935 56.048 0.116 0.000 1.123 216 H CB 1.077 30.882 29.762 0.072 0.000 1.851 216 H HN 1.102 nan 8.280 nan 0.000 0.531 217 S N -0.610 115.310 115.700 0.367 0.000 2.727 217 S HA 0.263 4.733 4.470 0.000 0.000 0.278 217 S C -0.440 174.369 174.600 0.347 0.000 1.186 217 S CA -0.899 57.551 58.200 0.416 0.000 0.836 217 S CB 2.440 65.801 63.200 0.267 0.000 1.186 217 S HN 0.883 nan 8.310 nan 0.000 0.499 218 E N 0.000 120.404 120.200 0.340 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.534 56.400 0.224 0.000 0.976 218 E CB 0.000 29.826 29.700 0.210 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440