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 1ti1_1_A DATA FIRST_RESID 3 DATA SEQUENCE YEDGKQYTTL EKPVAGAPQV LEFFSFFCPH AYQFEEVLHI SDNVKKKLPE DATA SEQUENCE GVKMTKYHVN FMGGDLGKDL TQAWAVAMAL GVEDKVTVPL FEGVQKTQTI DATA SEQUENCE RSASDIRDVF INAGIKGEEY DAAWNSFVVK SLVAQQEKAA ADVQLRGVPA DATA SEQUENCE MFVNGKYQLN PQGMDTSNMD VFVQQYADTV KYLSEK 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.752 175.900 -0.247 0.000 1.272 3 Y CA 0.000 57.982 58.100 -0.197 0.000 1.940 3 Y CB 0.000 38.336 38.460 -0.206 0.000 1.050 4 E N 2.989 123.165 120.200 -0.039 0.000 1.121 4 E HA -0.217 4.273 4.350 0.233 0.000 0.340 4 E C -0.412 176.002 176.600 -0.309 0.000 1.411 4 E CA 1.130 57.452 56.400 -0.130 0.000 1.268 4 E CB -1.439 28.198 29.700 -0.104 0.000 0.516 4 E HN 0.362 nan 8.360 nan 0.000 0.350 5 D N 1.581 121.727 120.400 -0.423 0.000 2.488 5 D HA 0.396 5.175 4.640 0.233 0.000 0.238 5 D C 1.543 177.657 176.300 -0.310 0.000 1.138 5 D CA 1.878 55.496 54.000 -0.637 0.000 0.873 5 D CB 0.341 40.940 40.800 -0.336 0.000 1.183 5 D HN 1.545 nan 8.370 nan 0.000 0.458 6 G N 1.744 110.370 108.800 -0.291 0.000 2.284 6 G HA2 -0.193 3.907 3.960 0.233 0.000 0.201 6 G HA3 -0.193 3.907 3.960 0.233 0.000 0.201 6 G C 1.002 175.816 174.900 -0.145 0.000 0.998 6 G CA 0.925 45.938 45.100 -0.146 0.000 0.651 6 G HN 0.905 nan 8.290 nan 0.000 0.489 7 K N 0.478 120.756 120.400 -0.203 0.000 2.183 7 K HA 0.414 4.874 4.320 0.233 0.000 0.218 7 K C 2.245 178.747 176.600 -0.163 0.000 1.025 7 K CA 1.605 57.797 56.287 -0.159 0.000 0.944 7 K CB -0.992 31.419 32.500 -0.148 0.000 0.936 7 K HN 0.566 nan 8.250 nan 0.000 0.460 8 Q N -0.590 119.094 119.800 -0.192 0.000 2.354 8 Q HA 0.101 4.581 4.340 0.233 0.000 0.203 8 Q C 0.147 176.079 176.000 -0.114 0.000 0.933 8 Q CA 0.403 56.111 55.803 -0.159 0.000 0.901 8 Q CB 0.019 28.681 28.738 -0.127 0.000 1.007 8 Q HN 0.769 nan 8.270 nan 0.000 0.495 9 Y N -0.294 119.920 120.300 -0.144 0.000 2.457 9 Y HA 0.626 5.254 4.550 0.130 0.000 0.343 9 Y C -0.500 175.385 175.900 -0.025 0.000 0.994 9 Y CA -1.056 56.971 58.100 -0.122 0.000 1.031 9 Y CB 1.532 39.880 38.460 -0.188 0.000 1.246 9 Y HN -0.039 nan 8.280 nan 0.000 0.449 10 T N 0.046 114.726 114.554 0.210 0.000 2.897 10 T HA 0.772 5.262 4.350 0.233 0.000 0.278 10 T C -0.418 174.542 174.700 0.434 0.000 0.981 10 T CA -0.716 61.489 62.100 0.176 0.000 0.973 10 T CB 1.617 70.544 68.868 0.098 0.000 1.092 10 T HN 0.729 nan 8.240 nan 0.000 0.543 11 T N 1.301 116.046 114.554 0.319 0.000 2.841 11 T HA 0.528 5.017 4.350 0.233 0.000 0.283 11 T C -0.042 174.750 174.700 0.155 0.000 1.000 11 T CA -0.790 61.494 62.100 0.307 0.000 0.977 11 T CB 0.992 70.059 68.868 0.332 0.000 0.979 11 T HN 0.550 nan 8.240 nan 0.000 0.446 12 L N 2.342 123.621 121.223 0.094 0.000 2.426 12 L HA 0.224 4.704 4.340 0.233 0.000 0.271 12 L C 1.985 178.882 176.870 0.046 0.000 1.169 12 L CA -0.254 54.632 54.840 0.076 0.000 0.836 12 L CB 0.546 42.642 42.059 0.062 0.000 1.112 12 L HN 0.844 nan 8.230 nan 0.000 0.465 13 E N 2.913 123.140 120.200 0.045 0.000 2.501 13 E HA -0.140 4.349 4.350 0.233 0.000 0.203 13 E C -0.531 176.078 176.600 0.016 0.000 1.072 13 E CA 0.721 57.140 56.400 0.031 0.000 0.885 13 E CB 0.203 29.919 29.700 0.027 0.000 0.813 13 E HN 0.557 nan 8.360 nan 0.000 0.556 14 K N -0.228 120.177 120.400 0.009 0.000 2.690 14 K HA 0.322 4.782 4.320 0.233 0.000 0.305 14 K C -2.888 173.700 176.600 -0.021 0.000 1.200 14 K CA -1.365 54.918 56.287 -0.006 0.000 1.071 14 K CB 0.768 33.266 32.500 -0.004 0.000 1.366 14 K HN -0.225 nan 8.250 nan 0.000 0.513 15 P HA -0.135 nan 4.420 nan 0.000 0.269 15 P C -0.673 176.600 177.300 -0.044 0.000 1.185 15 P CA -0.271 62.794 63.100 -0.059 0.000 0.769 15 P CB 0.504 32.162 31.700 -0.070 0.000 0.809 16 V N 1.749 121.634 119.914 -0.048 0.000 2.370 16 V HA 0.560 4.820 4.120 0.233 0.000 0.283 16 V C 0.354 176.428 176.094 -0.033 0.000 1.023 16 V CA -0.698 61.580 62.300 -0.038 0.000 0.857 16 V CB 1.066 32.864 31.823 -0.042 0.000 0.985 16 V HN 0.683 nan 8.190 nan 0.000 0.443 17 A N 3.420 126.225 122.820 -0.025 0.000 2.306 17 A HA 0.726 5.186 4.320 0.233 0.000 0.314 17 A C 1.159 178.736 177.584 -0.012 0.000 1.164 17 A CA 0.229 52.253 52.037 -0.021 0.000 0.822 17 A CB 0.727 19.716 19.000 -0.019 0.000 1.130 17 A HN 2.085 nan 8.150 nan 0.000 0.496 18 G N -0.008 108.786 108.800 -0.010 0.000 2.136 18 G HA2 0.192 4.292 3.960 0.233 0.000 0.242 18 G HA3 0.192 4.292 3.960 0.233 0.000 0.242 18 G C 0.426 175.331 174.900 0.008 0.000 0.989 18 G CA 0.424 45.523 45.100 -0.002 0.000 0.682 18 G HN 2.062 nan 8.290 nan 0.000 0.522 19 A N 0.113 122.935 122.820 0.004 0.000 2.303 19 A HA 0.828 5.288 4.320 0.233 0.000 0.317 19 A C -1.328 176.258 177.584 0.004 0.000 1.149 19 A CA -1.212 50.834 52.037 0.015 0.000 0.822 19 A CB 0.531 19.537 19.000 0.011 0.000 1.131 19 A HN 0.181 nan 8.150 nan 0.000 0.493 20 P HA 0.030 nan 4.420 nan 0.000 0.266 20 P C 0.525 177.811 177.300 -0.024 0.000 1.186 20 P CA 0.161 63.243 63.100 -0.029 0.000 0.767 20 P CB 0.420 32.068 31.700 -0.087 0.000 0.820 21 Q N 0.388 120.173 119.800 -0.025 0.000 2.133 21 Q HA -0.095 4.384 4.340 0.233 0.000 0.208 21 Q C 0.029 176.023 176.000 -0.009 0.000 0.991 21 Q CA 1.203 56.995 55.803 -0.019 0.000 0.867 21 Q CB 0.022 28.746 28.738 -0.023 0.000 0.911 21 Q HN 0.246 nan 8.270 nan 0.000 0.417 22 V N 0.593 120.492 119.914 -0.026 0.000 2.612 22 V HA 0.339 4.598 4.120 0.233 0.000 0.301 22 V C -1.090 174.964 176.094 -0.066 0.000 1.059 22 V CA -0.524 61.766 62.300 -0.016 0.000 0.886 22 V CB 1.935 33.748 31.823 -0.016 0.000 1.007 22 V HN 0.128 nan 8.190 nan 0.000 0.426 23 L N 4.037 125.239 121.223 -0.035 0.000 2.356 23 L HA 0.664 5.143 4.340 0.233 0.000 0.277 23 L C -0.339 176.461 176.870 -0.116 0.000 0.996 23 L CA -0.276 54.460 54.840 -0.172 0.000 0.822 23 L CB 2.085 44.027 42.059 -0.195 0.000 1.256 23 L HN 0.788 nan 8.230 nan 0.000 0.413 24 E N 3.328 123.382 120.200 -0.243 0.000 2.195 24 E HA 0.473 4.962 4.350 0.233 0.000 0.271 24 E C -1.794 174.682 176.600 -0.205 0.000 0.923 24 E CA -0.603 55.731 56.400 -0.110 0.000 0.790 24 E CB 1.699 31.352 29.700 -0.079 0.000 1.155 24 E HN 0.343 nan 8.360 nan 0.000 0.402 25 F N 4.335 124.396 119.950 0.186 0.000 2.507 25 F HA 0.497 5.161 4.527 0.228 0.000 0.325 25 F C -0.453 175.430 175.800 0.139 0.000 1.116 25 F CA -0.634 57.466 58.000 0.167 0.000 0.930 25 F CB 1.200 40.301 39.000 0.168 0.000 1.146 25 F HN 0.409 nan 8.300 nan 0.000 0.447 26 F N 0.425 120.383 119.950 0.013 0.000 2.685 26 F HA 0.823 5.488 4.527 0.231 0.000 0.315 26 F C -1.177 174.468 175.800 -0.257 0.000 1.126 26 F CA -1.393 56.514 58.000 -0.154 0.000 0.950 26 F CB 1.597 40.391 39.000 -0.344 0.000 1.360 26 F HN 0.306 nan 8.300 nan 0.000 0.469 27 S N 0.786 116.195 115.700 -0.486 0.000 2.541 27 S HA 0.552 5.162 4.470 0.233 0.000 0.280 27 S C -0.515 174.096 174.600 0.018 0.000 1.112 27 S CA -0.502 57.396 58.200 -0.503 0.000 0.925 27 S CB 0.800 63.958 63.200 -0.071 0.000 1.067 27 S HN 0.595 nan 8.310 nan 0.000 0.479 28 F N 2.499 122.597 119.950 0.247 0.000 2.802 28 F HA 0.294 4.962 4.527 0.235 0.000 0.300 28 F C 0.838 176.530 175.800 -0.180 0.000 1.168 28 F CA 0.266 58.311 58.000 0.075 0.000 1.433 28 F CB -0.118 38.778 39.000 -0.173 0.000 1.115 28 F HN 0.578 nan 8.300 nan 0.000 0.582 29 F N -1.797 118.322 119.950 0.281 0.000 2.721 29 F HA 0.269 4.935 4.527 0.232 0.000 0.301 29 F C 0.642 176.530 175.800 0.148 0.000 1.096 29 F CA -0.372 57.731 58.000 0.172 0.000 1.308 29 F CB 0.212 39.322 39.000 0.183 0.000 1.086 29 F HN -0.138 nan 8.300 nan 0.000 0.587 30 C N 0.408 119.915 119.300 0.345 0.000 3.247 30 C HA 0.467 5.067 4.460 0.233 0.000 0.375 30 C C -2.583 172.574 174.990 0.278 0.000 1.102 30 C CA -1.493 57.715 59.018 0.317 0.000 1.227 30 C CB 0.828 28.744 27.740 0.294 0.000 1.586 30 C HN -0.010 nan 8.230 nan 0.000 0.544 31 P HA 0.274 nan 4.420 nan 0.000 0.282 31 P C -0.908 176.555 177.300 0.272 0.000 1.286 31 P CA 0.064 63.295 63.100 0.220 0.000 0.777 31 P CB 0.327 32.066 31.700 0.066 0.000 1.184 32 H N -0.673 118.472 119.070 0.125 0.000 2.457 32 H HA 0.420 5.116 4.556 0.232 0.000 0.335 32 H C 0.941 176.367 175.328 0.163 0.000 1.115 32 H CA 0.220 56.377 56.048 0.181 0.000 1.219 32 H CB 1.600 31.451 29.762 0.147 0.000 1.471 32 H HN 0.626 nan 8.280 nan 0.000 0.491 33 A N 3.024 126.086 122.820 0.404 0.000 5.175 33 A HA -0.416 4.044 4.320 0.233 0.000 0.332 33 A C 1.542 179.336 177.584 0.350 0.000 1.800 33 A CA 2.292 54.618 52.037 0.483 0.000 0.707 33 A CB -2.162 17.071 19.000 0.389 0.000 1.405 33 A HN 0.940 nan 8.150 nan 0.000 0.388 34 Y N 0.143 120.573 120.300 0.218 0.000 2.333 34 Y HA -0.018 4.672 4.550 0.233 0.000 0.290 34 Y C 2.298 178.247 175.900 0.082 0.000 1.144 34 Y CA 1.813 59.992 58.100 0.130 0.000 1.228 34 Y CB -0.654 37.861 38.460 0.091 0.000 0.985 34 Y HN 0.611 nan 8.280 nan 0.000 0.542 35 Q N -0.088 119.316 119.800 -0.660 0.000 2.046 35 Q HA -0.148 4.332 4.340 0.233 0.000 0.200 35 Q C 2.094 177.963 176.000 -0.219 0.000 0.975 35 Q CA 1.867 57.351 55.803 -0.531 0.000 0.836 35 Q CB -0.475 27.979 28.738 -0.473 0.000 0.896 35 Q HN 0.631 nan 8.270 nan 0.000 0.428 36 F N 1.972 121.730 119.950 -0.319 0.000 2.146 36 F HA -0.149 4.519 4.527 0.235 0.000 0.298 36 F C 1.914 177.437 175.800 -0.460 0.000 1.096 36 F CA 1.336 59.073 58.000 -0.439 0.000 1.275 36 F CB 0.204 38.742 39.000 -0.771 0.000 1.008 36 F HN 0.020 nan 8.300 nan 0.000 0.480 37 E N -0.040 120.082 120.200 -0.130 0.000 2.274 37 E HA -0.189 4.301 4.350 0.233 0.000 0.194 37 E C 1.827 178.374 176.600 -0.089 0.000 0.996 37 E CA 1.265 57.614 56.400 -0.084 0.000 0.840 37 E CB -0.171 29.561 29.700 0.053 0.000 0.772 37 E HN 0.688 nan 8.360 nan 0.000 0.491 38 E N 0.421 120.561 120.200 -0.100 0.000 2.250 38 E HA -0.040 4.449 4.350 0.233 0.000 0.192 38 E C 2.112 178.592 176.600 -0.200 0.000 0.986 38 E CA 0.448 56.795 56.400 -0.089 0.000 0.849 38 E CB 0.012 29.677 29.700 -0.059 0.000 0.797 38 E HN 0.017 nan 8.360 nan 0.000 0.482 39 V N 1.628 121.368 119.914 -0.291 0.000 2.407 39 V HA -0.231 4.029 4.120 0.233 0.000 0.248 39 V C 2.280 178.150 176.094 -0.373 0.000 1.055 39 V CA 1.231 63.314 62.300 -0.362 0.000 1.049 39 V CB -0.406 31.165 31.823 -0.419 0.000 0.662 39 V HN 0.182 nan 8.190 nan 0.000 0.455 40 L N -0.217 120.775 121.223 -0.385 0.000 2.012 40 L HA -0.212 4.268 4.340 0.233 0.000 0.210 40 L C 2.436 179.220 176.870 -0.144 0.000 1.073 40 L CA 2.354 57.009 54.840 -0.309 0.000 0.748 40 L CB -1.064 40.840 42.059 -0.259 0.000 0.891 40 L HN 0.505 nan 8.230 nan 0.000 0.431 41 H N -1.357 117.590 119.070 -0.206 0.000 2.253 41 H HA -0.217 4.480 4.556 0.235 0.000 0.296 41 H C 2.309 177.527 175.328 -0.183 0.000 1.074 41 H CA 2.023 57.976 56.048 -0.158 0.000 1.263 41 H CB 0.174 29.855 29.762 -0.134 0.000 1.363 41 H HN 0.237 nan 8.280 nan 0.000 0.489 42 I N 0.808 121.173 120.570 -0.342 0.000 2.113 42 I HA -0.353 3.956 4.170 0.233 0.000 0.242 42 I C 3.038 178.951 176.117 -0.339 0.000 1.057 42 I CA 1.769 62.803 61.300 -0.445 0.000 1.314 42 I CB -1.138 36.550 38.000 -0.521 0.000 1.022 42 I HN 0.297 nan 8.210 nan 0.000 0.408 43 S N -0.153 115.367 115.700 -0.300 0.000 2.374 43 S HA -0.319 4.291 4.470 0.233 0.000 0.227 43 S C 2.006 176.515 174.600 -0.152 0.000 1.037 43 S CA 2.163 60.222 58.200 -0.234 0.000 1.024 43 S CB -0.527 62.520 63.200 -0.255 0.000 0.861 43 S HN 0.598 nan 8.310 nan 0.000 0.456 44 D N 0.824 121.153 120.400 -0.118 0.000 2.097 44 D HA -0.072 4.707 4.640 0.233 0.000 0.197 44 D C 2.011 178.284 176.300 -0.045 0.000 0.984 44 D CA 1.461 55.431 54.000 -0.049 0.000 0.826 44 D CB -0.638 40.174 40.800 0.021 0.000 0.973 44 D HN 0.523 nan 8.370 nan 0.000 0.460 45 N N -0.232 118.413 118.700 -0.091 0.000 2.166 45 N HA -0.117 4.762 4.740 0.233 0.000 0.186 45 N C 1.974 177.455 175.510 -0.048 0.000 1.019 45 N CA 0.889 53.891 53.050 -0.081 0.000 0.856 45 N CB 0.103 38.484 38.487 -0.176 0.000 0.993 45 N HN 0.131 nan 8.380 nan 0.000 0.426 46 V N 2.029 121.907 119.914 -0.059 0.000 2.546 46 V HA -0.231 4.029 4.120 0.233 0.000 0.254 46 V C 2.176 178.269 176.094 -0.002 0.000 1.076 46 V CA 1.576 63.874 62.300 -0.004 0.000 1.087 46 V CB -0.359 31.470 31.823 0.009 0.000 0.674 46 V HN 0.310 nan 8.190 nan 0.000 0.470 47 K N 0.053 120.443 120.400 -0.017 0.000 2.137 47 K HA -0.014 4.445 4.320 0.233 0.000 0.202 47 K C 1.553 178.152 176.600 -0.002 0.000 1.052 47 K CA 0.570 56.851 56.287 -0.010 0.000 0.961 47 K CB -0.098 32.392 32.500 -0.017 0.000 0.741 47 K HN 0.417 nan 8.250 nan 0.000 0.452 48 K N 1.074 121.475 120.400 0.001 0.000 2.743 48 K HA -0.011 4.448 4.320 0.233 0.000 0.219 48 K C 0.913 177.520 176.600 0.012 0.000 1.003 48 K CA 0.471 56.763 56.287 0.008 0.000 1.156 48 K CB 0.149 32.658 32.500 0.015 0.000 0.932 48 K HN 0.025 nan 8.250 nan 0.000 0.490 49 K N -0.140 120.267 120.400 0.012 0.000 2.596 49 K HA 0.166 4.625 4.320 0.233 0.000 0.202 49 K C 0.380 176.991 176.600 0.018 0.000 1.638 49 K CA -0.007 56.291 56.287 0.019 0.000 1.022 49 K CB 0.792 33.307 32.500 0.025 0.000 1.382 49 K HN 0.038 nan 8.250 nan 0.000 0.622 50 L N 2.528 123.758 121.223 0.012 0.000 2.728 50 L HA 0.224 4.704 4.340 0.233 0.000 0.235 50 L C -2.088 174.783 176.870 0.002 0.000 1.197 50 L CA -1.229 53.615 54.840 0.008 0.000 0.992 50 L CB -0.346 41.715 42.059 0.003 0.000 1.263 50 L HN -0.048 nan 8.230 nan 0.000 0.484 51 P HA -0.119 nan 4.420 nan 0.000 0.274 51 P C 0.368 177.668 177.300 -0.000 0.000 1.224 51 P CA 1.120 64.222 63.100 0.003 0.000 0.803 51 P CB 0.235 31.939 31.700 0.006 0.000 0.876 52 E N -0.496 119.703 120.200 -0.001 0.000 2.937 52 E HA 0.062 4.552 4.350 0.233 0.000 0.152 52 E C 1.067 177.664 176.600 -0.006 0.000 1.769 52 E CA 1.455 57.853 56.400 -0.002 0.000 0.688 52 E CB -2.513 27.186 29.700 -0.001 0.000 1.091 52 E HN 1.180 nan 8.360 nan 0.000 0.362 53 G N -1.236 107.560 108.800 -0.007 0.000 2.245 53 G HA2 -0.083 4.016 3.960 0.233 0.000 0.264 53 G HA3 -0.083 4.016 3.960 0.233 0.000 0.264 53 G C 0.953 175.845 174.900 -0.012 0.000 0.985 53 G CA 0.523 45.618 45.100 -0.009 0.000 0.625 53 G HN 2.045 nan 8.290 nan 0.000 0.536 54 V N 1.442 121.349 119.914 -0.013 0.000 2.405 54 V HA 0.526 4.785 4.120 0.233 0.000 0.264 54 V C 0.558 176.641 176.094 -0.018 0.000 1.048 54 V CA 0.133 62.423 62.300 -0.016 0.000 0.966 54 V CB 1.209 33.023 31.823 -0.016 0.000 1.015 54 V HN 0.469 nan 8.190 nan 0.000 0.477 55 K N 4.985 125.371 120.400 -0.023 0.000 2.110 55 K HA 0.637 5.097 4.320 0.233 0.000 0.263 55 K C -0.617 175.959 176.600 -0.039 0.000 0.975 55 K CA -0.535 55.735 56.287 -0.028 0.000 0.895 55 K CB 1.562 34.045 32.500 -0.028 0.000 1.060 55 K HN 0.692 nan 8.250 nan 0.000 0.448 56 M N 2.487 122.060 119.600 -0.045 0.000 2.336 56 M HA 0.387 5.007 4.480 0.233 0.000 0.342 56 M C -1.132 175.114 176.300 -0.090 0.000 1.128 56 M CA -0.157 55.106 55.300 -0.062 0.000 1.016 56 M CB 1.689 34.258 32.600 -0.051 0.000 1.665 56 M HN 0.711 nan 8.290 nan 0.000 0.445 57 T N 3.742 118.204 114.554 -0.154 0.000 2.885 57 T HA 0.512 5.002 4.350 0.233 0.000 0.285 57 T C -1.163 173.359 174.700 -0.298 0.000 1.019 57 T CA -0.868 61.078 62.100 -0.256 0.000 1.010 57 T CB 1.620 70.234 68.868 -0.423 0.000 1.022 57 T HN 0.628 nan 8.240 nan 0.000 0.466 58 K N 2.103 122.381 120.400 -0.203 0.000 2.601 58 K HA 0.473 4.933 4.320 0.233 0.000 0.249 58 K C -1.813 174.999 176.600 0.353 0.000 0.966 58 K CA -0.640 55.639 56.287 -0.014 0.000 0.827 58 K CB 1.057 33.630 32.500 0.122 0.000 1.178 58 K HN 0.479 nan 8.250 nan 0.000 0.437 59 Y N 1.391 121.818 120.300 0.212 0.000 2.487 59 Y HA 0.328 5.017 4.550 0.233 0.000 0.337 59 Y C 0.430 176.449 175.900 0.197 0.000 1.076 59 Y CA -1.069 57.221 58.100 0.317 0.000 1.115 59 Y CB 1.061 39.590 38.460 0.114 0.000 1.235 59 Y HN 0.506 nan 8.280 nan 0.000 0.468 60 H N 1.455 120.587 119.070 0.104 0.000 2.483 60 H HA 0.640 5.336 4.556 0.233 0.000 0.338 60 H C -1.163 174.039 175.328 -0.210 0.000 1.152 60 H CA -0.690 55.039 56.048 -0.531 0.000 1.264 60 H CB 1.819 31.284 29.762 -0.494 0.000 1.510 60 H HN 0.537 nan 8.280 nan 0.000 0.530 61 V N 2.512 121.945 119.914 -0.803 0.000 2.540 61 V HA 0.243 4.503 4.120 0.233 0.000 0.302 61 V C 0.317 176.094 176.094 -0.529 0.000 1.035 61 V CA -0.968 60.959 62.300 -0.623 0.000 0.873 61 V CB 1.675 32.949 31.823 -0.915 0.000 0.992 61 V HN 0.838 nan 8.190 nan 0.000 0.428 62 N N 4.044 122.586 118.700 -0.264 0.000 2.467 62 N HA -0.047 4.833 4.740 0.233 0.000 0.184 62 N C 1.111 176.656 175.510 0.058 0.000 1.106 62 N CA 0.737 53.780 53.050 -0.012 0.000 0.892 62 N CB -0.364 38.162 38.487 0.064 0.000 0.969 62 N HN 0.918 nan 8.380 nan 0.000 0.454 63 F N 0.159 120.085 119.950 -0.041 0.000 2.729 63 F HA 0.322 4.987 4.527 0.230 0.000 0.299 63 F C 0.282 176.051 175.800 -0.052 0.000 1.292 63 F CA -1.046 56.926 58.000 -0.046 0.000 1.450 63 F CB -1.159 37.806 39.000 -0.058 0.000 1.109 63 F HN -0.123 nan 8.300 nan 0.000 0.561 64 M N 0.753 120.510 119.600 0.262 0.000 2.224 64 M HA 0.615 5.234 4.480 0.233 0.000 0.281 64 M C 0.385 176.566 176.300 -0.199 0.000 1.025 64 M CA 0.363 55.707 55.300 0.074 0.000 0.954 64 M CB 1.761 34.495 32.600 0.223 0.000 1.639 64 M HN 0.298 nan 8.290 nan 0.000 0.461 65 G N 2.082 110.546 108.800 -0.561 0.000 2.231 65 G HA2 0.182 4.282 3.960 0.233 0.000 0.206 65 G HA3 0.182 4.282 3.960 0.233 0.000 0.206 65 G C 0.999 175.761 174.900 -0.230 0.000 0.996 65 G CA 0.282 44.857 45.100 -0.876 0.000 0.645 65 G HN 2.008 nan 8.290 nan 0.000 0.498 66 G N 0.367 109.119 108.800 -0.079 0.000 2.531 66 G HA2 -0.307 3.793 3.960 0.233 0.000 0.274 66 G HA3 -0.307 3.793 3.960 0.233 0.000 0.274 66 G C 0.593 175.534 174.900 0.069 0.000 1.159 66 G CA 0.993 46.094 45.100 0.001 0.000 0.969 66 G HN 0.638 nan 8.290 nan 0.000 0.554 67 D N 0.193 120.640 120.400 0.079 0.000 2.234 67 D HA 0.053 4.833 4.640 0.233 0.000 0.205 67 D C 2.522 178.922 176.300 0.167 0.000 0.962 67 D CA 0.723 54.791 54.000 0.113 0.000 0.855 67 D CB 0.046 40.902 40.800 0.094 0.000 0.951 67 D HN 0.266 nan 8.370 nan 0.000 0.500 68 L N 0.530 121.864 121.223 0.185 0.000 2.201 68 L HA -0.041 4.439 4.340 0.233 0.000 0.212 68 L C 2.075 179.169 176.870 0.373 0.000 1.105 68 L CA 1.180 56.177 54.840 0.261 0.000 0.775 68 L CB -0.295 41.943 42.059 0.299 0.000 0.913 68 L HN 0.005 nan 8.230 nan 0.000 0.440 69 G N -0.514 108.511 108.800 0.376 0.000 2.421 69 G HA2 -0.259 3.840 3.960 0.233 0.000 0.217 69 G HA3 -0.259 3.840 3.960 0.233 0.000 0.217 69 G C 1.658 176.774 174.900 0.359 0.000 1.143 69 G CA 0.474 45.877 45.100 0.505 0.000 0.784 69 G HN 0.297 nan 8.290 nan 0.000 0.541 70 K N 0.289 120.833 120.400 0.238 0.000 2.228 70 K HA -0.048 4.412 4.320 0.233 0.000 0.202 70 K C 1.624 178.333 176.600 0.181 0.000 1.051 70 K CA 1.058 57.448 56.287 0.172 0.000 0.960 70 K CB -0.004 32.565 32.500 0.114 0.000 0.743 70 K HN 0.058 nan 8.250 nan 0.000 0.458 71 D N 1.015 121.568 120.400 0.255 0.000 2.149 71 D HA -0.112 4.668 4.640 0.233 0.000 0.201 71 D C 1.934 178.441 176.300 0.345 0.000 0.972 71 D CA 0.863 55.089 54.000 0.377 0.000 0.835 71 D CB 0.036 41.067 40.800 0.386 0.000 0.966 71 D HN 0.215 nan 8.370 nan 0.000 0.476 72 L N 0.544 121.925 121.223 0.262 0.000 2.093 72 L HA -0.114 4.366 4.340 0.233 0.000 0.208 72 L C 2.394 179.327 176.870 0.106 0.000 1.085 72 L CA 0.986 55.913 54.840 0.146 0.000 0.755 72 L CB -0.352 41.741 42.059 0.058 0.000 0.904 72 L HN -0.005 nan 8.230 nan 0.000 0.435 73 T N -1.428 113.244 114.554 0.197 0.000 2.867 73 T HA -0.228 4.261 4.350 0.233 0.000 0.268 73 T C 1.819 176.626 174.700 0.178 0.000 1.057 73 T CA 1.084 63.342 62.100 0.263 0.000 1.136 73 T CB -0.021 69.004 68.868 0.261 0.000 0.874 73 T HN 0.332 nan 8.240 nan 0.000 0.466 74 Q N 0.322 120.153 119.800 0.051 0.000 2.096 74 Q HA 0.051 4.531 4.340 0.233 0.000 0.197 74 Q C 2.588 178.557 176.000 -0.051 0.000 0.964 74 Q CA 1.054 56.744 55.803 -0.188 0.000 0.838 74 Q CB -0.222 28.133 28.738 -0.639 0.000 0.906 74 Q HN 0.528 nan 8.270 nan 0.000 0.444 75 A N 0.628 123.586 122.820 0.230 0.000 1.978 75 A HA -0.212 4.247 4.320 0.233 0.000 0.220 75 A C 1.756 179.611 177.584 0.452 0.000 1.170 75 A CA 1.138 53.396 52.037 0.369 0.000 0.636 75 A CB -1.191 18.098 19.000 0.481 0.000 0.810 75 A HN 0.799 nan 8.150 nan 0.000 0.448 76 W N 0.332 121.788 121.300 0.261 0.000 2.436 76 W HA -0.040 4.759 4.660 0.231 0.000 0.284 76 W C 2.164 178.822 176.519 0.232 0.000 1.225 76 W CA 1.064 58.612 57.345 0.338 0.000 1.271 76 W CB 0.019 29.698 29.460 0.364 0.000 1.114 76 W HN 0.435 nan 8.180 nan 0.000 0.559 77 A N 0.098 123.004 122.820 0.143 0.000 1.930 77 A HA -0.130 4.330 4.320 0.233 0.000 0.217 77 A C 1.964 179.491 177.584 -0.095 0.000 1.175 77 A CA 1.693 53.705 52.037 -0.042 0.000 0.627 77 A CB -0.995 17.954 19.000 -0.085 0.000 0.815 77 A HN 0.107 nan 8.150 nan 0.000 0.443 78 V N -0.147 119.727 119.914 -0.068 0.000 2.427 78 V HA -0.221 4.039 4.120 0.233 0.000 0.248 78 V C 3.033 179.142 176.094 0.024 0.000 1.051 78 V CA 1.753 63.990 62.300 -0.104 0.000 1.048 78 V CB -1.121 30.522 31.823 -0.301 0.000 0.666 78 V HN 0.608 nan 8.190 nan 0.000 0.456 79 A N -0.383 122.514 122.820 0.129 0.000 1.865 79 A HA -0.268 4.191 4.320 0.233 0.000 0.217 79 A C 2.236 179.721 177.584 -0.165 0.000 1.191 79 A CA 2.368 54.459 52.037 0.090 0.000 0.623 79 A CB -0.505 18.477 19.000 -0.031 0.000 0.826 79 A HN 0.484 nan 8.150 nan 0.000 0.444 80 M N -0.621 118.774 119.600 -0.342 0.000 2.159 80 M HA -0.123 4.497 4.480 0.233 0.000 0.263 80 M C 2.495 178.718 176.300 -0.128 0.000 1.063 80 M CA 1.244 56.378 55.300 -0.276 0.000 1.110 80 M CB -0.395 32.043 32.600 -0.271 0.000 1.374 80 M HN 0.508 nan 8.290 nan 0.000 0.411 81 A N 0.614 123.375 122.820 -0.098 0.000 1.858 81 A HA -0.133 4.327 4.320 0.233 0.000 0.216 81 A C 1.984 179.549 177.584 -0.030 0.000 1.190 81 A CA 1.459 53.460 52.037 -0.059 0.000 0.617 81 A CB -0.982 17.979 19.000 -0.065 0.000 0.827 81 A HN 0.478 nan 8.150 nan 0.000 0.443 82 L N -0.782 120.437 121.223 -0.007 0.000 2.551 82 L HA 0.112 4.591 4.340 0.233 0.000 0.228 82 L C 1.647 178.525 176.870 0.014 0.000 1.153 82 L CA 0.457 55.313 54.840 0.028 0.000 0.851 82 L CB -0.594 41.520 42.059 0.092 0.000 0.959 82 L HN 0.637 nan 8.230 nan 0.000 0.451 83 G N 0.764 109.551 108.800 -0.022 0.000 2.249 83 G HA2 -0.267 3.832 3.960 0.233 0.000 0.273 83 G HA3 -0.267 3.832 3.960 0.233 0.000 0.273 83 G C 0.568 175.455 174.900 -0.022 0.000 1.036 83 G CA 0.436 45.515 45.100 -0.034 0.000 0.824 83 G HN 0.380 nan 8.290 nan 0.000 0.504 84 V N -3.232 116.675 119.914 -0.012 0.000 3.039 84 V HA 0.523 4.783 4.120 0.233 0.000 0.369 84 V C 1.502 177.577 176.094 -0.032 0.000 1.344 84 V CA 0.698 62.996 62.300 -0.002 0.000 1.270 84 V CB 0.237 32.085 31.823 0.042 0.000 1.284 84 V HN 0.283 nan 8.190 nan 0.000 0.518 85 E N 0.823 120.978 120.200 -0.075 0.000 2.058 85 E HA -0.169 4.320 4.350 0.233 0.000 0.194 85 E C 1.371 178.028 176.600 0.095 0.000 0.997 85 E CA 1.888 58.257 56.400 -0.051 0.000 0.801 85 E CB -0.121 29.510 29.700 -0.115 0.000 0.746 85 E HN 0.595 nan 8.360 nan 0.000 0.450 86 D N -0.149 120.280 120.400 0.049 0.000 2.363 86 D HA -0.021 4.759 4.640 0.233 0.000 0.226 86 D C 1.096 177.420 176.300 0.040 0.000 1.020 86 D CA 0.560 54.594 54.000 0.057 0.000 0.892 86 D CB 0.193 41.012 40.800 0.032 0.000 0.900 86 D HN 0.139 nan 8.370 nan 0.000 0.531 87 K N -0.112 120.297 120.400 0.015 0.000 2.370 87 K HA 0.045 4.505 4.320 0.233 0.000 0.194 87 K C 1.720 178.286 176.600 -0.058 0.000 1.070 87 K CA 0.240 56.516 56.287 -0.018 0.000 0.998 87 K CB 1.236 33.715 32.500 -0.036 0.000 0.911 87 K HN 0.051 nan 8.250 nan 0.000 0.533 88 V N -2.741 117.132 119.914 -0.069 0.000 3.661 88 V HA 0.095 4.355 4.120 0.233 0.000 0.271 88 V C 1.625 177.758 176.094 0.065 0.000 1.315 88 V CA 0.295 62.497 62.300 -0.163 0.000 1.072 88 V CB 0.306 31.801 31.823 -0.546 0.000 0.830 88 V HN -0.045 nan 8.190 nan 0.000 0.443 89 T N 1.712 116.415 114.554 0.249 0.000 2.595 89 T HA -0.166 4.324 4.350 0.233 0.000 0.264 89 T C 1.953 176.878 174.700 0.375 0.000 1.058 89 T CA 2.397 64.752 62.100 0.427 0.000 1.166 89 T CB -0.306 68.771 68.868 0.348 0.000 0.863 89 T HN 0.342 nan 8.240 nan 0.000 0.415 90 V N 2.928 122.999 119.914 0.261 0.000 2.295 90 V HA -0.115 4.144 4.120 0.233 0.000 0.246 90 V C -0.422 175.754 176.094 0.137 0.000 1.049 90 V CA 1.814 64.281 62.300 0.278 0.000 1.024 90 V CB -1.496 30.449 31.823 0.203 0.000 0.648 90 V HN 0.427 nan 8.190 nan 0.000 0.447 91 P HA -0.140 nan 4.420 nan 0.000 0.218 91 P C 1.925 179.147 177.300 -0.129 0.000 1.149 91 P CA 1.455 64.516 63.100 -0.066 0.000 0.817 91 P CB 0.024 31.672 31.700 -0.088 0.000 0.785 92 L N -1.580 119.561 121.223 -0.136 0.000 2.027 92 L HA -0.120 4.360 4.340 0.233 0.000 0.206 92 L C 2.740 179.411 176.870 -0.333 0.000 1.074 92 L CA 1.412 56.039 54.840 -0.355 0.000 0.745 92 L CB -0.962 40.699 42.059 -0.663 0.000 0.898 92 L HN -0.087 nan 8.230 nan 0.000 0.433 93 F N 1.215 121.050 119.950 -0.192 0.000 2.065 93 F HA -0.287 4.380 4.527 0.234 0.000 0.298 93 F C 2.409 178.043 175.800 -0.275 0.000 1.112 93 F CA 1.857 59.699 58.000 -0.263 0.000 1.212 93 F CB -0.084 38.659 39.000 -0.427 0.000 0.975 93 F HN 0.049 nan 8.300 nan 0.000 0.476 94 E N 0.189 119.976 120.200 -0.689 0.000 2.150 94 E HA -0.110 4.380 4.350 0.233 0.000 0.193 94 E C 2.421 178.758 176.600 -0.437 0.000 0.985 94 E CA 0.758 56.719 56.400 -0.732 0.000 0.814 94 E CB -0.509 28.953 29.700 -0.398 0.000 0.752 94 E HN 0.660 nan 8.360 nan 0.000 0.466 95 G N 0.922 109.533 108.800 -0.317 0.000 2.414 95 G HA2 -0.215 3.885 3.960 0.233 0.000 0.215 95 G HA3 -0.215 3.885 3.960 0.233 0.000 0.215 95 G C 1.734 176.503 174.900 -0.218 0.000 1.188 95 G CA 0.588 45.550 45.100 -0.229 0.000 0.783 95 G HN 0.111 nan 8.290 nan 0.000 0.537 96 V N 0.206 119.961 119.914 -0.264 0.000 2.307 96 V HA -0.164 4.096 4.120 0.233 0.000 0.245 96 V C 2.811 178.805 176.094 -0.168 0.000 1.045 96 V CA 2.164 64.335 62.300 -0.214 0.000 1.024 96 V CB -0.349 31.276 31.823 -0.330 0.000 0.651 96 V HN 0.394 nan 8.190 nan 0.000 0.449 97 Q N -1.008 118.625 119.800 -0.277 0.000 2.200 97 Q HA 0.008 4.488 4.340 0.233 0.000 0.197 97 Q C 2.343 178.205 176.000 -0.231 0.000 0.953 97 Q CA 0.623 56.275 55.803 -0.251 0.000 0.851 97 Q CB 0.082 28.613 28.738 -0.346 0.000 0.938 97 Q HN 0.535 nan 8.270 nan 0.000 0.488 98 K N 0.421 120.595 120.400 -0.377 0.000 1.995 98 K HA -0.027 4.432 4.320 0.233 0.000 0.207 98 K C 2.092 178.603 176.600 -0.147 0.000 1.041 98 K CA 1.795 57.929 56.287 -0.256 0.000 0.942 98 K CB -0.421 31.873 32.500 -0.342 0.000 0.731 98 K HN 0.223 nan 8.250 nan 0.000 0.439 99 T N -0.482 113.978 114.554 -0.156 0.000 3.129 99 T HA 0.023 4.513 4.350 0.233 0.000 0.251 99 T C 0.317 174.970 174.700 -0.077 0.000 1.117 99 T CA -0.123 61.918 62.100 -0.098 0.000 1.034 99 T CB -0.210 68.602 68.868 -0.095 0.000 0.968 99 T HN 0.193 nan 8.240 nan 0.000 0.526 100 Q N 0.745 120.493 119.800 -0.087 0.000 2.402 100 Q HA -0.209 4.271 4.340 0.233 0.000 0.356 100 Q C 0.943 176.918 176.000 -0.042 0.000 1.344 100 Q CA 0.850 56.623 55.803 -0.049 0.000 1.062 100 Q CB -1.728 27.005 28.738 -0.008 0.000 1.268 100 Q HN 0.641 nan 8.270 nan 0.000 0.383 101 T N -1.381 113.134 114.554 -0.065 0.000 3.023 101 T HA 0.198 4.688 4.350 0.233 0.000 0.249 101 T C 0.606 175.278 174.700 -0.048 0.000 1.050 101 T CA -0.136 61.932 62.100 -0.054 0.000 1.088 101 T CB 0.391 69.219 68.868 -0.067 0.000 0.946 101 T HN 0.374 nan 8.240 nan 0.000 0.480 102 I N 2.865 123.399 120.570 -0.060 0.000 2.363 102 I HA 0.300 4.610 4.170 0.233 0.000 0.292 102 I C 1.102 177.219 176.117 0.001 0.000 1.075 102 I CA -0.448 60.824 61.300 -0.046 0.000 1.333 102 I CB 0.811 38.760 38.000 -0.085 0.000 1.415 102 I HN 0.057 nan 8.210 nan 0.000 0.502 103 R N 3.067 123.573 120.500 0.010 0.000 2.342 103 R HA 0.211 4.691 4.340 0.233 0.000 0.204 103 R C 0.476 176.804 176.300 0.046 0.000 0.882 103 R CA 0.249 56.373 56.100 0.039 0.000 1.041 103 R CB 0.295 30.610 30.300 0.025 0.000 1.188 103 R HN 0.665 nan 8.270 nan 0.000 0.598 104 S N -1.490 114.221 115.700 0.019 0.000 2.704 104 S HA 0.641 5.250 4.470 0.233 0.000 0.296 104 S C 0.866 175.463 174.600 -0.005 0.000 1.138 104 S CA -0.183 58.027 58.200 0.017 0.000 0.875 104 S CB 1.939 65.135 63.200 -0.006 0.000 1.151 104 S HN 0.018 nan 8.310 nan 0.000 0.500 105 A N 0.897 123.705 122.820 -0.019 0.000 2.019 105 A HA 0.044 4.503 4.320 0.233 0.000 0.219 105 A C 2.264 179.728 177.584 -0.201 0.000 1.164 105 A CA 1.918 53.898 52.037 -0.095 0.000 0.644 105 A CB -1.337 17.572 19.000 -0.152 0.000 0.805 105 A HN 0.952 nan 8.150 nan 0.000 0.449 106 S N 0.046 115.650 115.700 -0.160 0.000 2.355 106 S HA -0.164 4.445 4.470 0.233 0.000 0.222 106 S C 1.563 176.071 174.600 -0.153 0.000 1.031 106 S CA 1.540 59.635 58.200 -0.175 0.000 0.993 106 S CB -0.465 62.661 63.200 -0.123 0.000 0.859 106 S HN 0.591 nan 8.310 nan 0.000 0.453 107 D N 1.237 121.577 120.400 -0.101 0.000 2.218 107 D HA -0.037 4.743 4.640 0.233 0.000 0.204 107 D C 1.828 178.079 176.300 -0.081 0.000 0.976 107 D CA 0.853 54.803 54.000 -0.083 0.000 0.853 107 D CB -0.327 40.439 40.800 -0.056 0.000 0.939 107 D HN 0.483 nan 8.370 nan 0.000 0.481 108 I N 0.560 121.085 120.570 -0.074 0.000 2.202 108 I HA -0.222 4.087 4.170 0.233 0.000 0.242 108 I C 2.670 178.764 176.117 -0.038 0.000 1.091 108 I CA 0.740 62.038 61.300 -0.003 0.000 1.368 108 I CB -0.187 37.847 38.000 0.056 0.000 1.058 108 I HN -0.109 nan 8.210 nan 0.000 0.410 109 R N 1.073 121.391 120.500 -0.303 0.000 2.096 109 R HA -0.243 4.237 4.340 0.233 0.000 0.240 109 R C 1.866 177.970 176.300 -0.327 0.000 1.139 109 R CA 2.251 57.949 56.100 -0.671 0.000 0.952 109 R CB -0.255 29.682 30.300 -0.605 0.000 0.854 109 R HN 0.312 nan 8.270 nan 0.000 0.436 110 D N -0.364 119.925 120.400 -0.184 0.000 2.182 110 D HA -0.135 4.645 4.640 0.233 0.000 0.201 110 D C 1.830 178.091 176.300 -0.065 0.000 0.986 110 D CA 1.086 55.020 54.000 -0.111 0.000 0.847 110 D CB -0.069 40.677 40.800 -0.091 0.000 0.942 110 D HN 0.123 nan 8.370 nan 0.000 0.467 111 V N 0.278 120.174 119.914 -0.030 0.000 2.515 111 V HA -0.191 4.068 4.120 0.233 0.000 0.250 111 V C 1.987 178.046 176.094 -0.057 0.000 1.058 111 V CA 1.101 63.376 62.300 -0.042 0.000 1.064 111 V CB -0.427 31.361 31.823 -0.058 0.000 0.675 111 V HN 0.063 nan 8.190 nan 0.000 0.461 112 F N -0.268 119.595 119.950 -0.145 0.000 2.128 112 F HA -0.006 4.660 4.527 0.232 0.000 0.295 112 F C 2.131 177.887 175.800 -0.073 0.000 1.100 112 F CA 1.298 59.252 58.000 -0.077 0.000 1.260 112 F CB -0.519 38.427 39.000 -0.090 0.000 1.009 112 F HN 0.040 nan 8.300 nan 0.000 0.476 113 I N -0.113 120.493 120.570 0.060 0.000 2.179 113 I HA -0.317 3.993 4.170 0.233 0.000 0.242 113 I C 1.834 177.949 176.117 -0.003 0.000 1.088 113 I CA 1.300 62.606 61.300 0.011 0.000 1.357 113 I CB -0.517 37.456 38.000 -0.044 0.000 1.051 113 I HN 0.077 nan 8.210 nan 0.000 0.409 114 N N 0.776 119.461 118.700 -0.025 0.000 2.626 114 N HA -0.005 4.875 4.740 0.233 0.000 0.193 114 N C 0.985 176.473 175.510 -0.036 0.000 1.213 114 N CA 0.762 53.792 53.050 -0.033 0.000 0.914 114 N CB 0.232 38.692 38.487 -0.045 0.000 0.994 114 N HN 0.359 nan 8.380 nan 0.000 0.447 115 A N -1.736 121.064 122.820 -0.033 0.000 2.469 115 A HA 0.531 4.991 4.320 0.233 0.000 0.245 115 A C 1.352 178.929 177.584 -0.011 0.000 1.221 115 A CA 0.526 52.536 52.037 -0.045 0.000 0.946 115 A CB 0.333 19.266 19.000 -0.112 0.000 1.049 115 A HN 0.207 nan 8.150 nan 0.000 0.529 116 G N -0.647 108.159 108.800 0.011 0.000 2.201 116 G HA2 -0.139 3.961 3.960 0.233 0.000 0.212 116 G HA3 -0.139 3.961 3.960 0.233 0.000 0.212 116 G C -0.015 174.918 174.900 0.054 0.000 0.994 116 G CA 0.006 45.121 45.100 0.025 0.000 0.644 116 G HN 0.266 nan 8.290 nan 0.000 0.508 117 I N 1.953 122.578 120.570 0.093 0.000 2.441 117 I HA 0.264 4.574 4.170 0.233 0.000 0.287 117 I C 1.003 177.192 176.117 0.119 0.000 1.049 117 I CA -0.372 61.015 61.300 0.146 0.000 1.381 117 I CB 0.988 39.161 38.000 0.289 0.000 1.409 117 I HN 0.059 nan 8.210 nan 0.000 0.523 118 K N 3.779 124.241 120.400 0.104 0.000 2.355 118 K HA 0.117 4.577 4.320 0.233 0.000 0.270 118 K C 1.253 177.912 176.600 0.097 0.000 1.003 118 K CA 0.112 56.446 56.287 0.078 0.000 0.957 118 K CB 0.867 33.406 32.500 0.066 0.000 0.939 118 K HN 0.830 nan 8.250 nan 0.000 0.482 119 G N 2.396 111.232 108.800 0.059 0.000 2.446 119 G HA2 -0.302 3.798 3.960 0.233 0.000 0.217 119 G HA3 -0.302 3.798 3.960 0.233 0.000 0.217 119 G C 1.176 176.134 174.900 0.097 0.000 1.168 119 G CA 0.954 46.088 45.100 0.057 0.000 0.771 119 G HN 0.856 nan 8.290 nan 0.000 0.551 120 E N 0.544 120.786 120.200 0.070 0.000 2.150 120 E HA -0.093 4.396 4.350 0.233 0.000 0.193 120 E C 1.957 178.605 176.600 0.079 0.000 0.985 120 E CA 1.042 57.481 56.400 0.066 0.000 0.814 120 E CB -0.349 29.377 29.700 0.043 0.000 0.752 120 E HN 0.519 nan 8.360 nan 0.000 0.466 121 E N 0.559 120.815 120.200 0.092 0.000 2.051 121 E HA -0.203 4.286 4.350 0.233 0.000 0.192 121 E C 1.942 178.599 176.600 0.096 0.000 0.991 121 E CA 1.261 57.714 56.400 0.088 0.000 0.799 121 E CB -0.374 29.386 29.700 0.099 0.000 0.748 121 E HN 0.359 nan 8.360 nan 0.000 0.449 122 Y N 2.548 122.860 120.300 0.020 0.000 2.114 122 Y HA -0.214 4.476 4.550 0.233 0.000 0.284 122 Y C 1.904 177.810 175.900 0.010 0.000 1.143 122 Y CA 1.953 60.044 58.100 -0.015 0.000 1.135 122 Y CB -0.139 38.281 38.460 -0.066 0.000 0.980 122 Y HN -0.069 nan 8.280 nan 0.000 0.499 123 D N 0.081 120.590 120.400 0.182 0.000 2.149 123 D HA -0.194 4.586 4.640 0.233 0.000 0.198 123 D C 2.194 178.535 176.300 0.068 0.000 0.990 123 D CA 1.457 55.523 54.000 0.110 0.000 0.839 123 D CB -0.573 40.281 40.800 0.090 0.000 0.948 123 D HN 0.498 nan 8.370 nan 0.000 0.460 124 A N 0.524 123.371 122.820 0.044 0.000 2.015 124 A HA 0.083 4.543 4.320 0.233 0.000 0.219 124 A C 2.227 179.814 177.584 0.006 0.000 1.163 124 A CA 1.789 53.845 52.037 0.032 0.000 0.646 124 A CB -0.324 18.694 19.000 0.030 0.000 0.806 124 A HN 0.238 nan 8.150 nan 0.000 0.448 125 A N -1.424 121.369 122.820 -0.045 0.000 1.878 125 A HA -0.046 4.414 4.320 0.233 0.000 0.213 125 A C 2.038 179.556 177.584 -0.110 0.000 1.192 125 A CA 1.016 52.998 52.037 -0.092 0.000 0.619 125 A CB -0.854 18.058 19.000 -0.147 0.000 0.837 125 A HN 0.809 nan 8.150 nan 0.000 0.446 126 W N 1.539 122.623 121.300 -0.360 0.000 2.350 126 W HA -0.138 4.662 4.660 0.234 0.000 0.289 126 W C 0.693 177.125 176.519 -0.146 0.000 1.215 126 W CA 1.855 59.012 57.345 -0.314 0.000 1.236 126 W CB -0.203 29.034 29.460 -0.373 0.000 1.130 126 W HN 0.396 nan 8.180 nan 0.000 0.541 127 N N 0.525 119.295 118.700 0.117 0.000 2.254 127 N HA -0.062 4.818 4.740 0.233 0.000 0.190 127 N C 0.824 176.350 175.510 0.028 0.000 1.107 127 N CA 0.680 53.781 53.050 0.085 0.000 0.869 127 N CB 0.225 38.795 38.487 0.137 0.000 0.983 127 N HN -0.040 nan 8.380 nan 0.000 0.487 128 S N -0.099 115.603 115.700 0.003 0.000 2.589 128 S HA 0.071 4.681 4.470 0.233 0.000 0.265 128 S C 1.080 175.717 174.600 0.061 0.000 1.342 128 S CA -0.529 57.690 58.200 0.032 0.000 1.005 128 S CB 0.661 63.864 63.200 0.006 0.000 0.909 128 S HN 0.120 nan 8.310 nan 0.000 0.555 129 F N 1.551 121.462 119.950 -0.065 0.000 2.149 129 F HA 0.068 4.735 4.527 0.234 0.000 0.294 129 F C 2.259 178.012 175.800 -0.077 0.000 1.095 129 F CA 1.077 59.036 58.000 -0.067 0.000 1.276 129 F CB -0.959 38.013 39.000 -0.047 0.000 1.023 129 F HN 0.430 nan 8.300 nan 0.000 0.480 130 V N 0.009 119.916 119.914 -0.012 0.000 2.311 130 V HA -0.389 3.871 4.120 0.233 0.000 0.256 130 V C 2.383 178.354 176.094 -0.205 0.000 1.077 130 V CA 2.022 64.250 62.300 -0.120 0.000 1.067 130 V CB -1.033 30.768 31.823 -0.036 0.000 0.659 130 V HN 0.301 nan 8.190 nan 0.000 0.451 131 V N -0.627 119.174 119.914 -0.188 0.000 2.453 131 V HA -0.147 4.113 4.120 0.233 0.000 0.247 131 V C 2.469 178.396 176.094 -0.278 0.000 1.048 131 V CA 1.556 63.722 62.300 -0.223 0.000 1.049 131 V CB -0.571 31.108 31.823 -0.240 0.000 0.672 131 V HN 0.514 nan 8.190 nan 0.000 0.457 132 K N 0.258 120.474 120.400 -0.306 0.000 2.148 132 K HA -0.095 4.365 4.320 0.233 0.000 0.204 132 K C 2.368 178.752 176.600 -0.360 0.000 1.050 132 K CA 1.607 57.706 56.287 -0.313 0.000 0.942 132 K CB -0.593 31.753 32.500 -0.257 0.000 0.724 132 K HN 0.507 nan 8.250 nan 0.000 0.446 133 S N 0.581 115.994 115.700 -0.480 0.000 2.461 133 S HA -0.028 4.581 4.470 0.233 0.000 0.228 133 S C 1.788 176.223 174.600 -0.276 0.000 1.005 133 S CA 0.153 58.095 58.200 -0.430 0.000 0.942 133 S CB 0.069 62.943 63.200 -0.545 0.000 0.776 133 S HN 0.074 nan 8.310 nan 0.000 0.514 134 L N 1.383 122.459 121.223 -0.245 0.000 2.162 134 L HA 0.262 4.742 4.340 0.233 0.000 0.205 134 L C 2.412 179.153 176.870 -0.214 0.000 1.086 134 L CA 1.081 55.803 54.840 -0.198 0.000 0.778 134 L CB -0.860 41.109 42.059 -0.150 0.000 0.928 134 L HN 0.193 nan 8.230 nan 0.000 0.446 135 V N -0.352 119.442 119.914 -0.201 0.000 2.343 135 V HA -0.256 4.003 4.120 0.233 0.000 0.247 135 V C 2.665 178.658 176.094 -0.168 0.000 1.051 135 V CA 1.567 63.765 62.300 -0.169 0.000 1.036 135 V CB -0.982 30.731 31.823 -0.184 0.000 0.654 135 V HN 0.491 nan 8.190 nan 0.000 0.451 136 A N -1.022 121.690 122.820 -0.180 0.000 1.897 136 A HA -0.252 4.207 4.320 0.233 0.000 0.215 136 A C 2.223 179.709 177.584 -0.163 0.000 1.181 136 A CA 1.749 53.696 52.037 -0.152 0.000 0.620 136 A CB -0.515 18.398 19.000 -0.146 0.000 0.821 136 A HN 0.564 nan 8.150 nan 0.000 0.443 137 Q N -0.525 119.155 119.800 -0.200 0.000 2.181 137 Q HA -0.255 4.225 4.340 0.233 0.000 0.205 137 Q C 2.182 177.969 176.000 -0.355 0.000 0.980 137 Q CA 1.860 57.530 55.803 -0.222 0.000 0.862 137 Q CB -0.125 28.487 28.738 -0.211 0.000 0.905 137 Q HN 0.806 nan 8.270 nan 0.000 0.429 138 Q N -0.050 119.477 119.800 -0.453 0.000 2.020 138 Q HA -0.172 4.307 4.340 0.233 0.000 0.198 138 Q C 1.937 177.833 176.000 -0.174 0.000 0.974 138 Q CA 1.516 56.997 55.803 -0.537 0.000 0.829 138 Q CB -0.013 28.529 28.738 -0.327 0.000 0.894 138 Q HN 0.465 nan 8.270 nan 0.000 0.433 139 E N 0.969 121.087 120.200 -0.136 0.000 2.085 139 E HA -0.197 4.292 4.350 0.233 0.000 0.194 139 E C 2.004 178.557 176.600 -0.077 0.000 0.994 139 E CA 0.768 57.109 56.400 -0.099 0.000 0.801 139 E CB -0.040 29.606 29.700 -0.090 0.000 0.743 139 E HN 0.135 nan 8.360 nan 0.000 0.453 140 K N 1.019 121.374 120.400 -0.075 0.000 1.978 140 K HA -0.205 4.255 4.320 0.233 0.000 0.214 140 K C 2.260 178.852 176.600 -0.014 0.000 1.049 140 K CA 1.396 57.655 56.287 -0.048 0.000 0.939 140 K CB -0.345 32.127 32.500 -0.048 0.000 0.721 140 K HN 0.114 nan 8.250 nan 0.000 0.441 141 A N 1.175 124.024 122.820 0.048 0.000 1.915 141 A HA -0.260 4.200 4.320 0.233 0.000 0.220 141 A C 2.383 180.043 177.584 0.125 0.000 1.198 141 A CA 2.805 54.955 52.037 0.190 0.000 0.647 141 A CB -0.951 18.315 19.000 0.444 0.000 0.825 141 A HN 0.558 nan 8.150 nan 0.000 0.456 142 A N -0.529 122.293 122.820 0.003 0.000 1.883 142 A HA 0.103 4.562 4.320 0.233 0.000 0.217 142 A C 2.548 179.986 177.584 -0.243 0.000 1.186 142 A CA 2.545 54.365 52.037 -0.361 0.000 0.624 142 A CB -1.112 17.671 19.000 -0.361 0.000 0.822 142 A HN 1.191 nan 8.150 nan 0.000 0.444 143 A N -0.089 122.655 122.820 -0.127 0.000 1.841 143 A HA -0.150 4.310 4.320 0.233 0.000 0.214 143 A C 1.752 179.285 177.584 -0.084 0.000 1.195 143 A CA 1.922 53.908 52.037 -0.085 0.000 0.611 143 A CB -0.906 18.061 19.000 -0.055 0.000 0.835 143 A HN 0.427 nan 8.150 nan 0.000 0.443 144 D N -0.520 119.838 120.400 -0.069 0.000 2.191 144 D HA -0.171 4.609 4.640 0.233 0.000 0.195 144 D C 1.760 178.000 176.300 -0.100 0.000 1.003 144 D CA 2.102 56.063 54.000 -0.065 0.000 0.867 144 D CB -0.213 40.562 40.800 -0.043 0.000 0.926 144 D HN 0.504 nan 8.370 nan 0.000 0.450 145 V N -3.299 116.509 119.914 -0.177 0.000 3.621 145 V HA 0.206 4.466 4.120 0.233 0.000 0.285 145 V C 0.255 176.255 176.094 -0.156 0.000 1.346 145 V CA -0.121 62.031 62.300 -0.248 0.000 1.104 145 V CB -0.471 30.958 31.823 -0.657 0.000 0.913 145 V HN 0.085 nan 8.190 nan 0.000 0.432 146 Q N 0.018 119.747 119.800 -0.119 0.000 2.463 146 Q HA -0.196 4.283 4.340 0.233 0.000 0.299 146 Q C -0.128 175.846 176.000 -0.043 0.000 1.353 146 Q CA 0.685 56.453 55.803 -0.058 0.000 0.828 146 Q CB -1.541 27.187 28.738 -0.018 0.000 1.157 146 Q HN 0.700 nan 8.270 nan 0.000 0.436 147 L N 0.688 121.837 121.223 -0.123 0.000 2.615 147 L HA -0.136 4.344 4.340 0.233 0.000 0.284 147 L C 1.493 178.446 176.870 0.138 0.000 1.237 147 L CA 1.143 55.944 54.840 -0.065 0.000 0.905 147 L CB 0.551 42.413 42.059 -0.328 0.000 1.149 147 L HN 0.290 nan 8.230 nan 0.000 0.499 148 R N 4.014 124.584 120.500 0.117 0.000 2.102 148 R HA 0.498 4.977 4.340 0.233 0.000 0.208 148 R C 0.641 176.889 176.300 -0.086 0.000 1.131 148 R CA 0.680 56.788 56.100 0.013 0.000 1.054 148 R CB -0.675 29.640 30.300 0.026 0.000 0.954 148 R HN 0.659 nan 8.270 nan 0.000 0.465 149 G N 0.541 109.395 108.800 0.091 0.000 2.600 149 G HA2 0.486 4.586 3.960 0.233 0.000 0.293 149 G HA3 0.486 4.586 3.960 0.233 0.000 0.293 149 G C -1.386 173.651 174.900 0.228 0.000 1.408 149 G CA -0.208 44.955 45.100 0.104 0.000 0.782 149 G HN 0.181 nan 8.290 nan 0.000 0.482 150 V N -1.859 118.185 119.914 0.215 0.000 3.074 150 V HA 0.902 5.162 4.120 0.233 0.000 0.314 150 V C -2.179 173.992 176.094 0.128 0.000 1.117 150 V CA -1.925 60.492 62.300 0.196 0.000 1.014 150 V CB 1.456 33.397 31.823 0.196 0.000 1.057 150 V HN 0.810 nan 8.190 nan 0.000 0.438 151 P HA 0.693 nan 4.420 nan 0.000 0.274 151 P C -0.676 176.720 177.300 0.160 0.000 1.237 151 P CA -0.076 63.091 63.100 0.112 0.000 0.793 151 P CB 1.492 33.199 31.700 0.013 0.000 0.977 152 A N 1.693 124.652 122.820 0.232 0.000 2.574 152 A HA 0.717 5.177 4.320 0.233 0.000 0.297 152 A C -1.221 176.494 177.584 0.217 0.000 1.062 152 A CA -0.690 51.483 52.037 0.226 0.000 0.686 152 A CB 1.807 21.065 19.000 0.430 0.000 1.285 152 A HN 0.608 nan 8.150 nan 0.000 0.403 153 M N 1.727 121.291 119.600 -0.059 0.000 2.326 153 M HA 0.729 5.349 4.480 0.233 0.000 0.292 153 M C -2.210 173.889 176.300 -0.334 0.000 1.081 153 M CA -0.306 54.987 55.300 -0.012 0.000 0.919 153 M CB 1.307 33.989 32.600 0.138 0.000 1.634 153 M HN 0.628 nan 8.290 nan 0.000 0.451 154 F N 3.171 123.191 119.950 0.117 0.000 2.546 154 F HA 0.743 5.405 4.527 0.225 0.000 0.320 154 F C -0.494 175.337 175.800 0.051 0.000 1.076 154 F CA -0.876 57.185 58.000 0.103 0.000 0.928 154 F CB 1.972 41.053 39.000 0.134 0.000 1.189 154 F HN 0.154 nan 8.300 nan 0.000 0.465 155 V N 2.897 122.935 119.914 0.208 0.000 2.448 155 V HA 0.284 4.543 4.120 0.233 0.000 0.295 155 V C -0.032 176.117 176.094 0.092 0.000 1.025 155 V CA -1.087 61.292 62.300 0.131 0.000 0.859 155 V CB 1.444 33.338 31.823 0.119 0.000 0.988 155 V HN 0.878 nan 8.190 nan 0.000 0.431 156 N N 3.666 122.388 118.700 0.037 0.000 2.717 156 N HA -0.267 4.613 4.740 0.233 0.000 0.248 156 N C 1.276 176.760 175.510 -0.043 0.000 1.099 156 N CA 1.754 54.795 53.050 -0.015 0.000 0.843 156 N CB -1.060 37.407 38.487 -0.034 0.000 1.155 156 N HN 1.576 nan 8.380 nan 0.000 0.580 157 G N -0.672 108.129 108.800 0.001 0.000 2.179 157 G HA2 -0.401 3.699 3.960 0.233 0.000 0.260 157 G HA3 -0.401 3.699 3.960 0.233 0.000 0.260 157 G C 0.934 175.786 174.900 -0.078 0.000 0.977 157 G CA 1.137 46.232 45.100 -0.008 0.000 0.641 157 G HN 0.537 nan 8.290 nan 0.000 0.533 158 K N -1.167 119.089 120.400 -0.239 0.000 2.141 158 K HA 0.245 4.704 4.320 0.233 0.000 0.202 158 K C 0.484 176.764 176.600 -0.534 0.000 1.045 158 K CA 0.758 56.721 56.287 -0.540 0.000 0.971 158 K CB 0.210 32.051 32.500 -1.098 0.000 0.795 158 K HN 0.423 nan 8.250 nan 0.000 0.459 159 Y N 1.036 121.358 120.300 0.037 0.000 2.419 159 Y HA 0.296 4.930 4.550 0.140 0.000 0.328 159 Y C -0.069 175.877 175.900 0.076 0.000 1.162 159 Y CA -1.062 57.056 58.100 0.031 0.000 1.174 159 Y CB 1.036 39.372 38.460 -0.207 0.000 1.228 159 Y HN -0.084 nan 8.280 nan 0.000 0.473 160 Q N 3.274 123.186 119.800 0.185 0.000 2.413 160 Q HA 0.316 4.795 4.340 0.233 0.000 0.258 160 Q C -1.086 174.841 176.000 -0.121 0.000 1.037 160 Q CA -0.661 55.041 55.803 -0.170 0.000 0.764 160 Q CB 0.689 29.381 28.738 -0.078 0.000 1.217 160 Q HN 0.649 nan 8.270 nan 0.000 0.490 161 L N 3.013 124.104 121.223 -0.221 0.000 2.517 161 L HA -0.040 4.440 4.340 0.233 0.000 0.294 161 L C 0.115 176.863 176.870 -0.203 0.000 1.264 161 L CA 1.200 55.890 54.840 -0.250 0.000 0.839 161 L CB 0.031 41.833 42.059 -0.429 0.000 1.098 161 L HN 0.825 nan 8.230 nan 0.000 0.525 162 N N 2.058 120.621 118.700 -0.228 0.000 2.640 162 N HA 0.280 5.159 4.740 0.233 0.000 0.262 162 N C -1.900 173.515 175.510 -0.158 0.000 1.174 162 N CA -0.970 51.997 53.050 -0.138 0.000 0.791 162 N CB 1.491 39.922 38.487 -0.094 0.000 1.279 162 N HN 0.162 nan 8.380 nan 0.000 0.535 163 P HA -0.239 nan 4.420 nan 0.000 0.213 163 P C 1.028 178.279 177.300 -0.081 0.000 1.170 163 P CA 1.435 64.511 63.100 -0.041 0.000 0.898 163 P CB 0.174 32.030 31.700 0.260 0.000 0.787 164 Q N 1.039 120.838 119.800 -0.000 0.000 2.508 164 Q HA -0.018 4.462 4.340 0.233 0.000 0.214 164 Q C 0.962 176.944 176.000 -0.031 0.000 0.979 164 Q CA 1.643 57.450 55.803 0.006 0.000 0.911 164 Q CB -1.453 27.302 28.738 0.028 0.000 0.969 164 Q HN 0.245 nan 8.270 nan 0.000 0.504 165 G N 0.917 109.676 108.800 -0.069 0.000 4.487 165 G HA2 0.585 4.684 3.960 0.233 0.000 0.339 165 G HA3 0.585 4.684 3.960 0.233 0.000 0.339 165 G C -0.853 173.979 174.900 -0.113 0.000 1.482 165 G CA -0.387 44.669 45.100 -0.074 0.000 1.069 165 G HN 0.221 nan 8.290 nan 0.000 0.515 166 M N 0.610 120.135 119.600 -0.124 0.000 3.122 166 M HA 0.148 4.767 4.480 0.233 0.000 0.267 166 M C -1.456 174.747 176.300 -0.162 0.000 0.971 166 M CA -0.721 54.475 55.300 -0.174 0.000 0.788 166 M CB 1.312 33.742 32.600 -0.283 0.000 1.611 166 M HN 0.148 nan 8.290 nan 0.000 0.560 167 D N 3.038 123.349 120.400 -0.149 0.000 6.521 167 D HA -0.112 4.668 4.640 0.233 0.000 0.249 167 D C 1.400 177.701 176.300 0.000 0.000 1.546 167 D CA 1.283 55.241 54.000 -0.071 0.000 1.189 167 D CB -0.399 40.371 40.800 -0.051 0.000 1.515 167 D HN 0.783 nan 8.370 nan 0.000 0.872 168 T N -0.334 114.232 114.554 0.020 0.000 2.371 168 T HA -0.223 4.267 4.350 0.233 0.000 0.235 168 T C 1.371 176.143 174.700 0.121 0.000 1.379 168 T CA 1.422 63.567 62.100 0.074 0.000 1.284 168 T CB -0.558 68.338 68.868 0.046 0.000 0.867 168 T HN 0.419 nan 8.240 nan 0.000 0.390 169 S N 1.808 117.558 115.700 0.083 0.000 2.639 169 S HA 0.074 4.684 4.470 0.233 0.000 0.252 169 S C 0.774 175.434 174.600 0.100 0.000 1.413 169 S CA 0.098 58.346 58.200 0.080 0.000 0.974 169 S CB -0.912 62.321 63.200 0.054 0.000 0.899 169 S HN 1.074 nan 8.310 nan 0.000 0.562 170 N N -1.095 117.653 118.700 0.081 0.000 4.307 170 N HA -0.194 4.686 4.740 0.233 0.000 0.264 170 N C 0.059 175.632 175.510 0.105 0.000 0.892 170 N CA 1.224 54.323 53.050 0.082 0.000 0.997 170 N CB -0.807 37.730 38.487 0.084 0.000 0.808 170 N HN 0.817 nan 8.380 nan 0.000 0.600 171 M N -0.586 119.074 119.600 0.099 0.000 1.681 171 M HA 0.055 4.675 4.480 0.233 0.000 0.257 171 M C 0.470 176.817 176.300 0.078 0.000 0.989 171 M CA 0.518 55.855 55.300 0.062 0.000 0.992 171 M CB -0.727 31.862 32.600 -0.018 0.000 1.904 171 M HN 0.429 nan 8.290 nan 0.000 0.692 172 D N 0.552 120.999 120.400 0.079 0.000 2.097 172 D HA -0.089 4.691 4.640 0.233 0.000 0.197 172 D C 1.930 178.294 176.300 0.107 0.000 0.984 172 D CA 1.594 55.641 54.000 0.078 0.000 0.826 172 D CB 0.114 40.955 40.800 0.069 0.000 0.973 172 D HN 0.197 nan 8.370 nan 0.000 0.460 173 V N 0.765 120.748 119.914 0.115 0.000 2.343 173 V HA -0.242 4.017 4.120 0.233 0.000 0.247 173 V C 1.999 178.197 176.094 0.174 0.000 1.051 173 V CA 1.445 63.812 62.300 0.111 0.000 1.036 173 V CB -0.821 31.053 31.823 0.084 0.000 0.654 173 V HN 0.243 nan 8.190 nan 0.000 0.451 174 F N 1.051 121.016 119.950 0.024 0.000 2.043 174 F HA -0.251 4.418 4.527 0.237 0.000 0.297 174 F C 2.372 178.197 175.800 0.042 0.000 1.121 174 F CA 2.182 60.204 58.000 0.037 0.000 1.199 174 F CB -0.228 38.792 39.000 0.033 0.000 0.968 174 F HN -0.032 nan 8.300 nan 0.000 0.478 175 V N 1.963 122.217 119.914 0.566 0.000 2.380 175 V HA -0.385 3.875 4.120 0.233 0.000 0.251 175 V C 2.446 178.663 176.094 0.204 0.000 1.063 175 V CA 2.411 64.898 62.300 0.313 0.000 1.055 175 V CB -1.217 30.578 31.823 -0.047 0.000 0.657 175 V HN 0.642 nan 8.190 nan 0.000 0.455 176 Q N -0.528 119.357 119.800 0.142 0.000 2.230 176 Q HA -0.247 4.233 4.340 0.233 0.000 0.202 176 Q C 2.130 178.187 176.000 0.095 0.000 0.963 176 Q CA 1.705 57.565 55.803 0.094 0.000 0.866 176 Q CB -0.275 28.502 28.738 0.065 0.000 0.931 176 Q HN 0.656 nan 8.270 nan 0.000 0.452 177 Q N -0.244 119.609 119.800 0.089 0.000 2.033 177 Q HA -0.153 4.327 4.340 0.233 0.000 0.196 177 Q C 1.783 177.813 176.000 0.051 0.000 0.970 177 Q CA 1.154 56.977 55.803 0.032 0.000 0.828 177 Q CB -0.117 28.594 28.738 -0.044 0.000 0.895 177 Q HN 0.424 nan 8.270 nan 0.000 0.440 178 Y N 0.669 120.936 120.300 -0.056 0.000 2.193 178 Y HA -0.297 4.399 4.550 0.243 0.000 0.285 178 Y C 1.953 177.862 175.900 0.015 0.000 1.166 178 Y CA 1.485 59.571 58.100 -0.024 0.000 1.181 178 Y CB -0.495 38.055 38.460 0.151 0.000 0.976 178 Y HN 0.185 nan 8.280 nan 0.000 0.520 179 A N -0.214 122.777 122.820 0.286 0.000 1.873 179 A HA -0.172 4.287 4.320 0.233 0.000 0.215 179 A C 2.075 179.721 177.584 0.104 0.000 1.186 179 A CA 1.858 53.998 52.037 0.172 0.000 0.616 179 A CB -0.843 18.217 19.000 0.100 0.000 0.823 179 A HN 0.471 nan 8.150 nan 0.000 0.442 180 D N -0.484 119.966 120.400 0.084 0.000 2.117 180 D HA -0.100 4.680 4.640 0.233 0.000 0.197 180 D C 2.044 178.382 176.300 0.064 0.000 0.987 180 D CA 1.825 55.871 54.000 0.076 0.000 0.829 180 D CB -0.575 40.273 40.800 0.079 0.000 0.961 180 D HN 0.413 nan 8.370 nan 0.000 0.460 181 T N 0.956 115.518 114.554 0.013 0.000 2.595 181 T HA -0.126 4.364 4.350 0.233 0.000 0.264 181 T C 2.327 176.959 174.700 -0.113 0.000 1.058 181 T CA 1.398 63.445 62.100 -0.088 0.000 1.166 181 T CB -0.570 68.196 68.868 -0.171 0.000 0.863 181 T HN -0.036 nan 8.240 nan 0.000 0.415 182 V N 1.903 121.770 119.914 -0.079 0.000 2.370 182 V HA -0.312 3.948 4.120 0.233 0.000 0.252 182 V C 2.373 178.441 176.094 -0.044 0.000 1.068 182 V CA 1.822 64.089 62.300 -0.055 0.000 1.061 182 V CB -0.773 31.073 31.823 0.037 0.000 0.656 182 V HN 0.498 nan 8.190 nan 0.000 0.455 183 K N -0.764 119.636 120.400 0.001 0.000 1.977 183 K HA -0.269 4.191 4.320 0.233 0.000 0.218 183 K C 2.104 178.706 176.600 0.003 0.000 1.051 183 K CA 2.365 58.663 56.287 0.017 0.000 0.953 183 K CB -0.673 31.861 32.500 0.057 0.000 0.727 183 K HN 0.511 nan 8.250 nan 0.000 0.445 184 Y N 1.969 122.195 120.300 -0.123 0.000 1.938 184 Y HA -0.366 4.304 4.550 0.200 0.000 0.253 184 Y C 1.873 177.637 175.900 -0.228 0.000 1.163 184 Y CA 1.959 59.956 58.100 -0.171 0.000 1.086 184 Y CB -0.870 37.352 38.460 -0.396 0.000 0.928 184 Y HN -0.042 nan 8.280 nan 0.000 0.493 185 L N 0.619 121.530 121.223 -0.519 0.000 2.171 185 L HA -0.351 4.129 4.340 0.233 0.000 0.216 185 L C 2.468 179.145 176.870 -0.322 0.000 1.084 185 L CA 2.280 56.751 54.840 -0.616 0.000 0.771 185 L CB -1.548 40.225 42.059 -0.476 0.000 0.890 185 L HN 0.331 nan 8.230 nan 0.000 0.437 186 S N -0.143 115.436 115.700 -0.201 0.000 2.338 186 S HA -0.189 4.421 4.470 0.233 0.000 0.218 186 S C 1.585 176.105 174.600 -0.134 0.000 1.032 186 S CA 1.299 59.430 58.200 -0.116 0.000 0.999 186 S CB -0.619 62.541 63.200 -0.066 0.000 0.905 186 S HN 0.735 nan 8.310 nan 0.000 0.439 187 E N 1.429 121.545 120.200 -0.141 0.000 2.533 187 E HA 0.068 4.557 4.350 0.233 0.000 0.201 187 E C 0.689 177.173 176.600 -0.194 0.000 1.097 187 E CA 0.416 56.748 56.400 -0.114 0.000 0.887 187 E CB 0.039 29.711 29.700 -0.047 0.000 0.855 187 E HN 0.327 nan 8.360 nan 0.000 0.540 188 K N 0.000 120.196 120.400 -0.339 0.000 2.780 188 K HA 0.000 4.460 4.320 0.233 0.000 0.191 188 K CA 0.000 56.034 56.287 -0.422 0.000 0.838 188 K CB 0.000 31.919 32.500 -0.968 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543