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 3alq_1_A DATA FIRST_RESID 9 DATA SEQUENCE SDMPVAHVVA NPQAEGQLQW LNRRANALLA NGVELRDNQL VVPSEGLYLI DATA SEQUENCE YSQVLFSGQG cPSTHVLLTH TISRIAVSYQ TPVNLLSAIR SPcQXXXXXX DATA SEQUENCE XXANPWYEPI YLGGVFQLEP GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.598 174.600 -0.004 0.000 1.055 9 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 9 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 10 D N 0.074 120.471 120.400 -0.005 0.000 2.559 10 D HA 0.317 4.955 4.640 -0.002 0.000 0.234 10 D C -0.067 176.230 176.300 -0.004 0.000 1.226 10 D CA -0.367 53.632 54.000 -0.002 0.000 0.830 10 D CB -0.043 40.756 40.800 -0.002 0.000 1.028 10 D HN 0.354 nan 8.370 nan 0.000 0.492 11 M N 1.320 120.915 119.600 -0.009 0.000 2.180 11 M HA 0.322 4.801 4.480 -0.002 0.000 0.358 11 M C -2.441 173.863 176.300 0.006 0.000 1.233 11 M CA -2.629 52.660 55.300 -0.019 0.000 1.114 11 M CB 0.904 33.482 32.600 -0.037 0.000 1.594 11 M HN -0.251 nan 8.290 nan 0.000 0.467 12 P HA 0.043 nan 4.420 nan 0.000 0.258 12 P C -0.665 176.693 177.300 0.096 0.000 1.187 12 P CA 0.132 63.283 63.100 0.085 0.000 0.767 12 P CB 0.287 32.101 31.700 0.190 0.000 0.770 13 V N 3.172 123.127 119.914 0.068 0.000 2.925 13 V HA 0.858 4.977 4.120 -0.002 0.000 0.311 13 V C -1.426 174.690 176.094 0.037 0.000 1.104 13 V CA -0.830 61.511 62.300 0.068 0.000 0.954 13 V CB 2.134 33.990 31.823 0.055 0.000 1.022 13 V HN 0.553 nan 8.190 nan 0.000 0.427 14 A N 4.021 126.858 122.820 0.028 0.000 2.465 14 A HA 0.747 5.066 4.320 -0.002 0.000 0.292 14 A C -1.515 176.062 177.584 -0.011 0.000 1.041 14 A CA -0.343 51.665 52.037 -0.049 0.000 0.718 14 A CB 1.155 20.040 19.000 -0.193 0.000 1.266 14 A HN 1.395 nan 8.150 nan 0.000 0.403 15 H N 1.663 120.692 119.070 -0.070 0.000 2.761 15 H HA 0.507 5.062 4.556 -0.001 0.000 0.263 15 H C -0.653 174.666 175.328 -0.015 0.000 1.292 15 H CA -0.306 55.726 56.048 -0.026 0.000 1.540 15 H CB 0.902 30.714 29.762 0.084 0.000 1.569 15 H HN 0.832 nan 8.280 nan 0.000 0.510 16 V N 2.846 122.615 119.914 -0.242 0.000 2.644 16 V HA 0.715 4.834 4.120 -0.002 0.000 0.295 16 V C 0.198 176.314 176.094 0.036 0.000 1.053 16 V CA -0.350 61.907 62.300 -0.072 0.000 0.987 16 V CB 1.183 32.968 31.823 -0.065 0.000 1.006 16 V HN 0.463 nan 8.190 nan 0.000 0.472 17 V N 0.963 121.007 119.914 0.217 0.000 3.103 17 V HA 1.003 5.122 4.120 -0.002 0.000 0.318 17 V C 0.460 176.753 176.094 0.331 0.000 1.114 17 V CA -0.501 61.986 62.300 0.312 0.000 1.020 17 V CB 1.308 33.252 31.823 0.201 0.000 1.085 17 V HN 1.650 nan 8.190 nan 0.000 0.446 18 A N 1.742 124.655 122.820 0.155 0.000 2.354 18 A HA 0.441 4.760 4.320 -0.002 0.000 0.269 18 A C 0.360 177.713 177.584 -0.386 0.000 1.109 18 A CA -0.310 51.569 52.037 -0.263 0.000 0.800 18 A CB -0.114 18.643 19.000 -0.405 0.000 1.045 18 A HN 0.972 nan 8.150 nan 0.000 0.489 19 N N 2.257 120.678 118.700 -0.466 0.000 2.431 19 N HA 0.159 4.898 4.740 -0.002 0.000 0.265 19 N C -1.964 173.151 175.510 -0.658 0.000 1.184 19 N CA -1.778 51.030 53.050 -0.403 0.000 0.943 19 N CB 0.984 39.306 38.487 -0.276 0.000 1.080 19 N HN 0.211 nan 8.380 nan 0.000 0.477 20 P HA -0.024 nan 4.420 nan 0.000 0.233 20 P C 0.465 177.697 177.300 -0.113 0.000 1.167 20 P CA 0.936 63.855 63.100 -0.302 0.000 0.770 20 P CB 0.441 32.090 31.700 -0.084 0.000 0.837 21 Q N -1.164 118.559 119.800 -0.128 0.000 2.378 21 Q HA 0.241 4.580 4.340 -0.002 0.000 0.216 21 Q C 1.169 177.144 176.000 -0.041 0.000 0.892 21 Q CA 0.284 56.059 55.803 -0.046 0.000 0.931 21 Q CB -0.330 28.384 28.738 -0.041 0.000 1.086 21 Q HN 0.116 nan 8.270 nan 0.000 0.528 22 A N 3.094 125.850 122.820 -0.106 0.000 3.074 22 A HA 0.124 4.443 4.320 -0.002 0.000 0.251 22 A C 0.261 177.858 177.584 0.022 0.000 1.695 22 A CA -0.386 51.608 52.037 -0.072 0.000 1.343 22 A CB -0.889 18.031 19.000 -0.132 0.000 1.078 22 A HN 0.246 nan 8.150 nan 0.000 0.644 23 E N -0.296 119.959 120.200 0.091 0.000 2.398 23 E HA 0.395 4.744 4.350 -0.002 0.000 0.263 23 E C 0.918 177.567 176.600 0.082 0.000 1.046 23 E CA -0.014 56.488 56.400 0.170 0.000 0.908 23 E CB 0.417 30.185 29.700 0.114 0.000 0.963 23 E HN 0.833 nan 8.360 nan 0.000 0.431 24 G N 2.041 110.881 108.800 0.067 0.000 2.176 24 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.253 24 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.253 24 G C -0.029 174.888 174.900 0.028 0.000 0.979 24 G CA 0.570 45.679 45.100 0.015 0.000 0.641 24 G HN 0.758 nan 8.290 nan 0.000 0.530 25 Q N -1.545 118.292 119.800 0.061 0.000 2.648 25 Q HA 0.785 5.124 4.340 -0.002 0.000 0.300 25 Q C -1.394 174.618 176.000 0.019 0.000 0.954 25 Q CA -1.327 54.488 55.803 0.019 0.000 0.757 25 Q CB 1.857 30.583 28.738 -0.021 0.000 1.482 25 Q HN 0.692 nan 8.270 nan 0.000 0.437 26 L N 1.441 122.601 121.223 -0.106 0.000 2.384 26 L HA 0.382 4.721 4.340 -0.002 0.000 0.261 26 L C -1.285 175.268 176.870 -0.528 0.000 1.024 26 L CA 0.012 54.668 54.840 -0.307 0.000 0.899 26 L CB 1.484 43.343 42.059 -0.334 0.000 1.243 26 L HN 0.725 nan 8.230 nan 0.000 0.449 27 Q N 3.905 123.410 119.800 -0.492 0.000 2.325 27 Q HA 0.309 4.648 4.340 -0.002 0.000 0.262 27 Q C -1.552 174.215 176.000 -0.388 0.000 0.968 27 Q CA -0.627 54.945 55.803 -0.386 0.000 0.877 27 Q CB 0.912 29.533 28.738 -0.196 0.000 1.253 27 Q HN 0.698 nan 8.270 nan 0.000 0.448 28 W N 5.098 126.391 121.300 -0.011 0.000 2.287 28 W HA 0.385 5.043 4.660 -0.002 0.000 0.313 28 W C -0.403 176.103 176.519 -0.021 0.000 1.267 28 W CA -0.533 56.810 57.345 -0.003 0.000 1.201 28 W CB 0.548 30.041 29.460 0.054 0.000 1.196 28 W HN 0.376 nan 8.180 nan 0.000 0.536 29 L N 3.817 125.167 121.223 0.211 0.000 2.342 29 L HA 0.396 4.735 4.340 -0.002 0.000 0.271 29 L C 0.984 177.917 176.870 0.105 0.000 1.008 29 L CA -0.827 54.077 54.840 0.107 0.000 0.818 29 L CB 1.669 43.754 42.059 0.043 0.000 1.296 29 L HN 0.613 nan 8.230 nan 0.000 0.427 30 N N 0.449 119.189 118.700 0.068 0.000 2.317 30 N HA 0.002 4.741 4.740 -0.002 0.000 0.199 30 N C 0.443 175.981 175.510 0.047 0.000 1.145 30 N CA -0.256 52.827 53.050 0.054 0.000 0.882 30 N CB 0.579 39.085 38.487 0.032 0.000 1.113 30 N HN 0.465 nan 8.380 nan 0.000 0.486 31 R N 1.613 122.136 120.500 0.038 0.000 4.680 31 R HA 0.249 4.588 4.340 -0.002 0.000 0.222 31 R C -0.387 175.932 176.300 0.030 0.000 1.803 31 R CA -0.009 56.109 56.100 0.029 0.000 1.560 31 R CB -0.203 30.109 30.300 0.021 0.000 1.412 31 R HN 0.214 nan 8.270 nan 0.000 0.815 32 R N -0.508 120.016 120.500 0.041 0.000 2.808 32 R HA 0.439 4.778 4.340 -0.002 0.000 0.272 32 R C -0.709 175.618 176.300 0.045 0.000 0.995 32 R CA -1.059 55.067 56.100 0.042 0.000 0.917 32 R CB 1.447 31.778 30.300 0.052 0.000 1.217 32 R HN 0.205 nan 8.270 nan 0.000 0.471 33 A N 1.846 124.688 122.820 0.037 0.000 2.520 33 A HA 0.175 4.494 4.320 -0.002 0.000 0.245 33 A C 0.329 177.938 177.584 0.041 0.000 1.072 33 A CA 0.185 52.241 52.037 0.031 0.000 0.761 33 A CB -0.181 18.833 19.000 0.023 0.000 1.004 33 A HN 0.802 nan 8.150 nan 0.000 0.499 34 N N -1.488 117.230 118.700 0.030 0.000 2.818 34 N HA -0.177 4.562 4.740 -0.002 0.000 0.250 34 N C -0.077 175.479 175.510 0.076 0.000 1.108 34 N CA 1.233 54.296 53.050 0.020 0.000 0.745 34 N CB -1.628 36.864 38.487 0.008 0.000 1.104 34 N HN 1.289 nan 8.380 nan 0.000 0.557 35 A N 0.123 123.003 122.820 0.100 0.000 2.384 35 A HA 0.916 5.235 4.320 -0.002 0.000 0.312 35 A C -0.386 177.261 177.584 0.106 0.000 1.113 35 A CA -0.491 51.644 52.037 0.164 0.000 0.779 35 A CB 1.523 20.605 19.000 0.138 0.000 1.307 35 A HN 0.128 nan 8.150 nan 0.000 0.436 36 L N 0.820 122.116 121.223 0.120 0.000 2.455 36 L HA 0.623 4.962 4.340 -0.002 0.000 0.264 36 L C -1.646 175.246 176.870 0.038 0.000 0.968 36 L CA -0.640 54.243 54.840 0.071 0.000 0.827 36 L CB 2.240 44.344 42.059 0.076 0.000 1.317 36 L HN 0.591 nan 8.230 nan 0.000 0.407 37 L N 3.327 124.561 121.223 0.019 0.000 2.541 37 L HA 0.910 5.249 4.340 -0.002 0.000 0.266 37 L C -1.048 175.826 176.870 0.005 0.000 0.966 37 L CA 0.038 54.877 54.840 -0.003 0.000 0.871 37 L CB 1.518 43.572 42.059 -0.009 0.000 1.232 37 L HN 0.749 nan 8.230 nan 0.000 0.408 38 A N 3.097 125.922 122.820 0.007 0.000 2.599 38 A HA 0.629 4.948 4.320 -0.002 0.000 0.290 38 A C -0.312 177.282 177.584 0.018 0.000 1.101 38 A CA -0.376 51.669 52.037 0.013 0.000 0.674 38 A CB 1.029 20.039 19.000 0.016 0.000 1.277 38 A HN 0.708 nan 8.150 nan 0.000 0.419 39 N N -0.367 118.342 118.700 0.016 0.000 2.710 39 N HA -0.233 4.506 4.740 -0.002 0.000 0.249 39 N C 0.983 176.509 175.510 0.027 0.000 1.059 39 N CA 2.724 55.786 53.050 0.020 0.000 0.720 39 N CB -1.219 37.280 38.487 0.020 0.000 0.983 39 N HN 2.325 nan 8.380 nan 0.000 0.544 40 G N -2.841 105.971 108.800 0.021 0.000 2.278 40 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.210 40 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.210 40 G C -0.058 174.849 174.900 0.012 0.000 1.000 40 G CA -0.021 45.091 45.100 0.020 0.000 0.635 40 G HN 0.397 nan 8.290 nan 0.000 0.495 41 V N 2.755 122.675 119.914 0.010 0.000 2.521 41 V HA 0.461 4.580 4.120 -0.002 0.000 0.286 41 V C 0.249 176.324 176.094 -0.033 0.000 1.034 41 V CA 0.026 62.314 62.300 -0.019 0.000 1.045 41 V CB 1.366 33.173 31.823 -0.027 0.000 0.974 41 V HN 0.328 nan 8.190 nan 0.000 0.480 42 E N 3.523 123.697 120.200 -0.043 0.000 2.221 42 E HA 0.478 4.827 4.350 -0.002 0.000 0.268 42 E C -0.931 175.643 176.600 -0.044 0.000 0.933 42 E CA -1.021 55.359 56.400 -0.033 0.000 0.809 42 E CB 2.740 32.428 29.700 -0.020 0.000 1.190 42 E HN 0.419 nan 8.360 nan 0.000 0.406 43 L N 2.824 124.033 121.223 -0.023 0.000 2.387 43 L HA 0.290 4.629 4.340 -0.002 0.000 0.259 43 L C -0.705 176.177 176.870 0.019 0.000 1.050 43 L CA -0.091 54.745 54.840 -0.006 0.000 0.922 43 L CB 0.058 42.122 42.059 0.009 0.000 1.280 43 L HN 0.287 nan 8.230 nan 0.000 0.449 44 R N 3.670 124.181 120.500 0.018 0.000 2.387 44 R HA 0.393 4.732 4.340 -0.002 0.000 0.314 44 R C -0.544 175.781 176.300 0.041 0.000 0.958 44 R CA -0.643 55.472 56.100 0.025 0.000 0.846 44 R CB 1.230 31.537 30.300 0.012 0.000 1.147 44 R HN 0.518 nan 8.270 nan 0.000 0.447 45 D N 1.760 122.187 120.400 0.045 0.000 2.945 45 D HA -0.223 4.416 4.640 -0.002 0.000 0.225 45 D C 0.042 176.394 176.300 0.086 0.000 1.158 45 D CA 1.303 55.334 54.000 0.052 0.000 0.805 45 D CB -0.849 39.974 40.800 0.039 0.000 1.098 45 D HN 0.855 nan 8.370 nan 0.000 0.426 46 N N -0.904 117.868 118.700 0.121 0.000 2.948 46 N HA -0.217 4.522 4.740 -0.002 0.000 0.239 46 N C -0.571 175.112 175.510 0.290 0.000 0.954 46 N CA 1.832 55.019 53.050 0.229 0.000 0.941 46 N CB -0.492 38.112 38.487 0.196 0.000 1.101 46 N HN 0.626 nan 8.380 nan 0.000 0.579 47 Q N 0.052 119.950 119.800 0.163 0.000 2.241 47 Q HA 0.615 4.954 4.340 -0.002 0.000 0.262 47 Q C -0.179 175.844 176.000 0.037 0.000 1.014 47 Q CA -0.896 54.989 55.803 0.136 0.000 0.885 47 Q CB 1.600 30.389 28.738 0.085 0.000 1.311 47 Q HN 0.190 nan 8.270 nan 0.000 0.461 48 L N 1.231 122.433 121.223 -0.035 0.000 2.289 48 L HA 0.456 4.795 4.340 -0.002 0.000 0.285 48 L C -0.706 176.089 176.870 -0.125 0.000 1.049 48 L CA -0.976 53.765 54.840 -0.164 0.000 0.804 48 L CB 1.419 43.239 42.059 -0.398 0.000 1.195 48 L HN 0.316 nan 8.230 nan 0.000 0.428 49 V N 4.068 123.916 119.914 -0.109 0.000 2.398 49 V HA 0.266 4.384 4.120 -0.002 0.000 0.286 49 V C 0.193 176.220 176.094 -0.113 0.000 1.026 49 V CA -0.712 61.533 62.300 -0.091 0.000 0.868 49 V CB 1.892 33.684 31.823 -0.050 0.000 0.982 49 V HN 0.396 nan 8.190 nan 0.000 0.443 50 V N 8.368 128.195 119.914 -0.144 0.000 2.488 50 V HA 0.186 4.304 4.120 -0.002 0.000 0.277 50 V C -1.339 174.720 176.094 -0.058 0.000 1.046 50 V CA -0.807 61.386 62.300 -0.178 0.000 0.986 50 V CB 1.484 33.119 31.823 -0.312 0.000 0.989 50 V HN 0.805 nan 8.190 nan 0.000 0.475 51 P HA 0.039 nan 4.420 nan 0.000 0.222 51 P C 0.127 177.466 177.300 0.064 0.000 1.157 51 P CA 0.630 63.754 63.100 0.040 0.000 0.816 51 P CB 0.351 32.087 31.700 0.060 0.000 0.813 52 S N -2.228 113.545 115.700 0.122 0.000 2.570 52 S HA 0.358 4.826 4.470 -0.002 0.000 0.270 52 S C -0.851 173.864 174.600 0.192 0.000 1.149 52 S CA -1.026 57.249 58.200 0.126 0.000 0.837 52 S CB 1.573 64.837 63.200 0.107 0.000 1.124 52 S HN 0.014 nan 8.310 nan 0.000 0.465 53 E N 0.230 120.510 120.200 0.134 0.000 2.418 53 E HA 0.492 4.841 4.350 -0.002 0.000 0.261 53 E C 0.423 177.124 176.600 0.170 0.000 1.070 53 E CA 0.424 56.914 56.400 0.149 0.000 0.931 53 E CB 0.111 29.863 29.700 0.087 0.000 0.954 53 E HN 1.188 nan 8.360 nan 0.000 0.439 54 G N 1.710 110.627 108.800 0.195 0.000 2.343 54 G HA2 0.131 4.090 3.960 -0.002 0.000 0.289 54 G HA3 0.131 4.090 3.960 -0.002 0.000 0.289 54 G C -1.586 173.395 174.900 0.136 0.000 1.295 54 G CA -0.930 44.221 45.100 0.084 0.000 0.869 54 G HN 0.502 nan 8.290 nan 0.000 0.522 55 L N 0.759 121.980 121.223 -0.003 0.000 2.265 55 L HA 0.540 4.879 4.340 -0.002 0.000 0.289 55 L C -0.910 175.947 176.870 -0.022 0.000 1.033 55 L CA -0.697 54.177 54.840 0.058 0.000 0.814 55 L CB 0.978 43.044 42.059 0.012 0.000 1.203 55 L HN 0.480 nan 8.230 nan 0.000 0.423 56 Y N 3.017 123.373 120.300 0.093 0.000 2.377 56 Y HA 0.363 4.912 4.550 -0.002 0.000 0.339 56 Y C 0.004 175.995 175.900 0.152 0.000 1.011 56 Y CA -0.867 57.298 58.100 0.109 0.000 1.093 56 Y CB 1.873 40.395 38.460 0.103 0.000 1.201 56 Y HN 0.354 nan 8.280 nan 0.000 0.455 57 L N 5.333 126.718 121.223 0.270 0.000 2.360 57 L HA 0.461 4.800 4.340 -0.002 0.000 0.276 57 L C -0.958 176.146 176.870 0.391 0.000 1.121 57 L CA 0.026 55.039 54.840 0.289 0.000 0.845 57 L CB -0.305 41.890 42.059 0.226 0.000 1.143 57 L HN 0.466 nan 8.230 nan 0.000 0.452 58 I N 7.137 127.961 120.570 0.423 0.000 2.418 58 I HA 0.401 4.570 4.170 -0.002 0.000 0.287 58 I C -1.028 175.307 176.117 0.365 0.000 1.008 58 I CA -0.729 60.773 61.300 0.337 0.000 1.104 58 I CB 1.215 39.378 38.000 0.272 0.000 1.264 58 I HN 0.683 nan 8.210 nan 0.000 0.438 59 Y N 3.428 123.834 120.300 0.176 0.000 2.609 59 Y HA 0.859 5.408 4.550 -0.002 0.000 0.342 59 Y C -0.629 175.285 175.900 0.023 0.000 1.058 59 Y CA -1.192 56.947 58.100 0.064 0.000 1.055 59 Y CB 1.978 40.533 38.460 0.158 0.000 1.292 59 Y HN 0.455 nan 8.280 nan 0.000 0.476 60 S N 1.108 116.691 115.700 -0.195 0.000 2.558 60 S HA 0.350 4.819 4.470 -0.002 0.000 0.277 60 S C -2.199 172.154 174.600 -0.413 0.000 1.143 60 S CA -0.723 57.332 58.200 -0.242 0.000 0.865 60 S CB 1.803 64.893 63.200 -0.183 0.000 1.102 60 S HN 1.033 nan 8.310 nan 0.000 0.454 61 Q N 2.690 122.111 119.800 -0.632 0.000 2.372 61 Q HA 0.775 5.114 4.340 -0.002 0.000 0.273 61 Q C -1.359 174.352 176.000 -0.482 0.000 1.078 61 Q CA -0.828 54.674 55.803 -0.502 0.000 0.806 61 Q CB 2.000 30.407 28.738 -0.552 0.000 1.332 61 Q HN 0.796 nan 8.270 nan 0.000 0.435 62 V N 0.647 120.260 119.914 -0.501 0.000 3.001 62 V HA 0.797 4.915 4.120 -0.002 0.000 0.314 62 V C -1.508 174.347 176.094 -0.398 0.000 1.099 62 V CA -1.033 60.946 62.300 -0.534 0.000 0.989 62 V CB 1.920 33.219 31.823 -0.874 0.000 1.040 62 V HN 0.738 nan 8.190 nan 0.000 0.434 63 L N 2.505 123.473 121.223 -0.425 0.000 2.404 63 L HA 0.770 5.109 4.340 -0.002 0.000 0.272 63 L C -1.187 175.460 176.870 -0.371 0.000 0.980 63 L CA -0.189 54.505 54.840 -0.243 0.000 0.836 63 L CB 1.255 43.292 42.059 -0.036 0.000 1.238 63 L HN 0.668 nan 8.230 nan 0.000 0.408 64 F N 2.461 122.441 119.950 0.050 0.000 2.403 64 F HA 0.836 5.362 4.527 -0.002 0.000 0.326 64 F C 0.706 176.421 175.800 -0.143 0.000 1.081 64 F CA -0.096 57.919 58.000 0.025 0.000 1.041 64 F CB 2.035 41.142 39.000 0.177 0.000 1.234 64 F HN 0.580 nan 8.300 nan 0.000 0.503 65 S N -0.344 115.168 115.700 -0.313 0.000 2.588 65 S HA 0.935 5.403 4.470 -0.002 0.000 0.269 65 S C -0.845 172.894 174.600 -1.437 0.000 1.157 65 S CA -0.684 56.846 58.200 -1.116 0.000 0.824 65 S CB 1.692 64.316 63.200 -0.961 0.000 1.126 65 S HN 1.166 nan 8.310 nan 0.000 0.464 66 G N -0.354 107.279 108.800 -1.945 0.000 2.673 66 G HA2 0.495 4.453 3.960 -0.002 0.000 0.292 66 G HA3 0.495 4.453 3.960 -0.002 0.000 0.292 66 G C -0.484 173.984 174.900 -0.719 0.000 1.450 66 G CA -0.613 43.810 45.100 -1.128 0.000 0.837 66 G HN 0.449 nan 8.290 nan 0.000 0.505 67 Q N -0.718 118.952 119.800 -0.216 0.000 2.250 67 Q HA 0.222 4.561 4.340 -0.002 0.000 0.200 67 Q C 1.153 177.192 176.000 0.066 0.000 0.941 67 Q CA 1.263 57.015 55.803 -0.085 0.000 0.872 67 Q CB 0.918 29.630 28.738 -0.043 0.000 0.965 67 Q HN 0.829 nan 8.270 nan 0.000 0.480 68 G N -1.052 107.873 108.800 0.208 0.000 2.682 68 G HA2 0.369 4.328 3.960 -0.002 0.000 0.303 68 G HA3 0.369 4.328 3.960 -0.002 0.000 0.303 68 G C -1.554 173.543 174.900 0.328 0.000 1.341 68 G CA -0.553 44.696 45.100 0.249 0.000 0.784 68 G HN 0.094 nan 8.290 nan 0.000 0.497 69 c N 2.055 120.744 118.600 0.148 0.000 2.264 69 c HA 0.593 5.162 4.570 -0.002 0.000 0.322 69 c C -1.490 172.615 174.090 0.025 0.000 1.210 69 c CA -0.928 55.422 56.329 0.036 0.000 1.539 69 c CB -0.067 42.396 42.510 -0.079 0.000 2.167 69 c HN 0.574 nan 8.230 nan 0.000 0.463 70 P HA 0.028 nan 4.420 nan 0.000 0.271 70 P C 0.978 178.260 177.300 -0.031 0.000 1.233 70 P CA 0.148 63.265 63.100 0.028 0.000 0.795 70 P CB 0.513 32.250 31.700 0.060 0.000 0.936 71 S N -1.970 113.707 115.700 -0.039 0.000 2.493 71 S HA -0.074 4.395 4.470 -0.002 0.000 0.243 71 S C 0.922 175.439 174.600 -0.138 0.000 0.991 71 S CA 1.147 59.305 58.200 -0.070 0.000 0.957 71 S CB -1.206 61.960 63.200 -0.056 0.000 0.756 71 S HN 0.754 nan 8.310 nan 0.000 0.521 72 T N -0.354 114.101 114.554 -0.165 0.000 2.889 72 T HA 0.392 4.741 4.350 -0.002 0.000 0.278 72 T C -0.208 174.312 174.700 -0.300 0.000 0.995 72 T CA -1.025 60.875 62.100 -0.333 0.000 0.966 72 T CB 0.637 69.350 68.868 -0.259 0.000 1.237 72 T HN 0.516 nan 8.240 nan 0.000 0.591 73 H N 0.239 119.264 119.070 -0.075 0.000 2.690 73 H HA 0.540 5.094 4.556 -0.002 0.000 0.289 73 H C -0.711 174.535 175.328 -0.137 0.000 1.089 73 H CA -0.885 55.096 56.048 -0.112 0.000 1.299 73 H CB 0.061 29.765 29.762 -0.095 0.000 1.405 73 H HN 0.290 nan 8.280 nan 0.000 0.463 74 V N 6.056 125.914 119.914 -0.092 0.000 2.455 74 V HA 0.078 4.197 4.120 -0.002 0.000 0.273 74 V C 0.503 176.457 176.094 -0.233 0.000 1.045 74 V CA -0.367 61.824 62.300 -0.181 0.000 0.976 74 V CB 0.677 32.291 31.823 -0.348 0.000 0.993 74 V HN 0.647 nan 8.190 nan 0.000 0.475 75 L N 6.759 127.876 121.223 -0.177 0.000 2.316 75 L HA 0.527 4.866 4.340 -0.002 0.000 0.280 75 L C -0.511 176.218 176.870 -0.235 0.000 1.006 75 L CA -0.383 54.344 54.840 -0.188 0.000 0.836 75 L CB 1.405 43.394 42.059 -0.117 0.000 1.221 75 L HN 0.465 nan 8.230 nan 0.000 0.418 76 L N 3.380 124.401 121.223 -0.337 0.000 2.312 76 L HA 0.570 4.909 4.340 -0.002 0.000 0.281 76 L C 0.407 177.164 176.870 -0.189 0.000 1.070 76 L CA -0.285 54.267 54.840 -0.480 0.000 0.805 76 L CB 1.501 42.989 42.059 -0.951 0.000 1.174 76 L HN 0.586 nan 8.230 nan 0.000 0.434 77 T N -1.564 112.955 114.554 -0.060 0.000 2.881 77 T HA 0.373 4.722 4.350 -0.002 0.000 0.290 77 T C -0.961 173.885 174.700 0.244 0.000 1.000 77 T CA -0.723 61.426 62.100 0.082 0.000 0.978 77 T CB 1.459 70.350 68.868 0.038 0.000 0.997 77 T HN 0.673 nan 8.240 nan 0.000 0.443 78 H N 1.677 120.817 119.070 0.116 0.000 2.609 78 H HA 0.564 5.119 4.556 -0.002 0.000 0.344 78 H C -1.351 173.991 175.328 0.022 0.000 1.040 78 H CA -0.731 55.377 56.048 0.101 0.000 1.216 78 H CB 1.671 31.506 29.762 0.123 0.000 1.529 78 H HN 0.805 nan 8.280 nan 0.000 0.519 79 T N 6.765 121.176 114.554 -0.238 0.000 3.109 79 T HA 0.270 4.619 4.350 -0.002 0.000 0.311 79 T C -0.029 174.462 174.700 -0.349 0.000 1.011 79 T CA -0.621 61.316 62.100 -0.272 0.000 1.026 79 T CB 1.015 69.817 68.868 -0.110 0.000 1.047 79 T HN 0.439 nan 8.240 nan 0.000 0.448 80 I N 3.709 124.040 120.570 -0.398 0.000 2.325 80 I HA 0.363 4.532 4.170 -0.002 0.000 0.291 80 I C 0.624 176.587 176.117 -0.256 0.000 1.019 80 I CA -0.252 60.824 61.300 -0.374 0.000 1.302 80 I CB 0.876 38.652 38.000 -0.373 0.000 1.401 80 I HN 0.657 nan 8.210 nan 0.000 0.485 81 S N 6.877 122.456 115.700 -0.202 0.000 2.607 81 S HA 0.672 5.141 4.470 -0.002 0.000 0.303 81 S C -0.530 173.991 174.600 -0.132 0.000 1.086 81 S CA -1.023 57.087 58.200 -0.149 0.000 0.995 81 S CB 2.606 65.751 63.200 -0.092 0.000 1.084 81 S HN 0.645 nan 8.310 nan 0.000 0.507 82 R N 1.042 121.467 120.500 -0.125 0.000 2.534 82 R HA 0.566 4.904 4.340 -0.002 0.000 0.301 82 R C -1.548 174.727 176.300 -0.041 0.000 0.961 82 R CA -0.735 55.302 56.100 -0.104 0.000 0.871 82 R CB 0.866 31.070 30.300 -0.160 0.000 1.170 82 R HN 0.835 nan 8.270 nan 0.000 0.446 83 I N 4.196 124.752 120.570 -0.022 0.000 2.337 83 I HA 0.335 4.504 4.170 -0.002 0.000 0.285 83 I C 0.242 176.368 176.117 0.015 0.000 1.041 83 I CA -0.728 60.580 61.300 0.014 0.000 1.199 83 I CB 1.560 39.566 38.000 0.009 0.000 1.370 83 I HN 0.596 nan 8.210 nan 0.000 0.470 84 A N 5.372 128.222 122.820 0.051 0.000 2.316 84 A HA 0.415 4.734 4.320 -0.002 0.000 0.284 84 A C 1.177 178.794 177.584 0.053 0.000 1.115 84 A CA -0.464 51.603 52.037 0.049 0.000 0.812 84 A CB 0.996 20.041 19.000 0.075 0.000 1.064 84 A HN 0.579 nan 8.150 nan 0.000 0.489 85 V N 2.086 122.020 119.914 0.033 0.000 2.469 85 V HA -0.215 3.904 4.120 -0.002 0.000 0.251 85 V C 2.420 178.537 176.094 0.038 0.000 1.064 85 V CA 2.654 64.969 62.300 0.025 0.000 1.066 85 V CB -0.777 31.057 31.823 0.018 0.000 0.667 85 V HN 1.049 nan 8.190 nan 0.000 0.461 86 S N -2.349 113.391 115.700 0.066 0.000 2.593 86 S HA 0.069 4.538 4.470 -0.002 0.000 0.217 86 S C 0.235 174.938 174.600 0.172 0.000 0.966 86 S CA 0.048 58.302 58.200 0.091 0.000 0.914 86 S CB -0.241 63.012 63.200 0.089 0.000 0.776 86 S HN 0.633 nan 8.310 nan 0.000 0.523 87 Y N 1.715 122.013 120.300 -0.003 0.000 2.462 87 Y HA 0.197 4.746 4.550 -0.002 0.000 0.316 87 Y C -0.878 175.015 175.900 -0.010 0.000 1.163 87 Y CA -0.569 57.528 58.100 -0.005 0.000 1.421 87 Y CB 0.418 38.876 38.460 -0.003 0.000 1.149 87 Y HN 0.167 nan 8.280 nan 0.000 0.513 88 Q N 4.209 123.964 119.800 -0.076 0.000 2.815 88 Q HA 0.287 4.626 4.340 -0.002 0.000 0.235 88 Q C -0.610 175.364 176.000 -0.044 0.000 1.354 88 Q CA 0.252 56.033 55.803 -0.036 0.000 0.953 88 Q CB 0.123 28.830 28.738 -0.051 0.000 1.613 88 Q HN 0.590 nan 8.270 nan 0.000 0.572 89 T N -1.556 113.024 114.554 0.044 0.000 2.957 89 T HA 0.329 4.678 4.350 -0.002 0.000 0.336 89 T C -3.001 171.749 174.700 0.083 0.000 1.462 89 T CA -1.829 60.302 62.100 0.052 0.000 1.073 89 T CB 1.504 70.410 68.868 0.063 0.000 1.319 89 T HN 0.018 nan 8.240 nan 0.000 0.485 90 P HA 0.330 nan 4.420 nan 0.000 0.263 90 P C -0.880 176.438 177.300 0.030 0.000 1.195 90 P CA -0.290 62.822 63.100 0.020 0.000 0.762 90 P CB 0.327 32.029 31.700 0.003 0.000 0.799 91 V N 4.329 124.243 119.914 -0.000 0.000 2.487 91 V HA 0.244 4.362 4.120 -0.002 0.000 0.298 91 V C 0.171 176.220 176.094 -0.076 0.000 1.028 91 V CA -0.861 61.422 62.300 -0.028 0.000 0.860 91 V CB 1.556 33.343 31.823 -0.060 0.000 0.991 91 V HN 0.365 nan 8.190 nan 0.000 0.427 92 N N 3.949 122.610 118.700 -0.065 0.000 2.434 92 N HA 0.187 4.926 4.740 -0.002 0.000 0.268 92 N C 0.778 176.226 175.510 -0.103 0.000 1.256 92 N CA 0.107 53.107 53.050 -0.084 0.000 0.914 92 N CB 0.847 39.302 38.487 -0.053 0.000 1.088 92 N HN 0.617 nan 8.380 nan 0.000 0.478 93 L N 1.526 122.636 121.223 -0.188 0.000 2.221 93 L HA 0.241 4.580 4.340 -0.002 0.000 0.202 93 L C 0.250 177.095 176.870 -0.043 0.000 1.074 93 L CA 0.750 55.428 54.840 -0.271 0.000 0.795 93 L CB 0.046 41.607 42.059 -0.831 0.000 0.960 93 L HN 0.321 nan 8.230 nan 0.000 0.458 94 L N -0.573 120.598 121.223 -0.087 0.000 2.470 94 L HA 0.446 4.785 4.340 -0.002 0.000 0.268 94 L C -0.817 176.003 176.870 -0.083 0.000 0.964 94 L CA -0.112 54.720 54.840 -0.014 0.000 0.839 94 L CB 2.180 44.237 42.059 -0.003 0.000 1.276 94 L HN -0.148 nan 8.230 nan 0.000 0.403 95 S N 1.938 117.619 115.700 -0.031 0.000 2.548 95 S HA 0.939 5.408 4.470 -0.002 0.000 0.276 95 S C -1.274 173.333 174.600 0.012 0.000 1.129 95 S CA -0.153 58.024 58.200 -0.037 0.000 0.931 95 S CB 1.976 65.159 63.200 -0.028 0.000 1.068 95 S HN 0.786 nan 8.310 nan 0.000 0.480 96 A N 3.613 126.455 122.820 0.035 0.000 2.566 96 A HA 0.916 5.235 4.320 -0.002 0.000 0.292 96 A C -1.581 176.050 177.584 0.077 0.000 1.112 96 A CA -0.680 51.400 52.037 0.071 0.000 0.707 96 A CB 1.168 20.235 19.000 0.113 0.000 1.302 96 A HN 0.785 nan 8.150 nan 0.000 0.409 97 I N 0.117 120.721 120.570 0.057 0.000 2.686 97 I HA 0.658 4.827 4.170 -0.002 0.000 0.295 97 I C -0.439 175.687 176.117 0.014 0.000 1.114 97 I CA -0.764 60.553 61.300 0.027 0.000 1.038 97 I CB 2.463 40.458 38.000 -0.008 0.000 1.238 97 I HN 0.710 nan 8.210 nan 0.000 0.420 98 R N 2.928 123.415 120.500 -0.022 0.000 2.771 98 R HA 0.723 5.062 4.340 -0.002 0.000 0.274 98 R C -1.452 174.766 176.300 -0.138 0.000 0.987 98 R CA -0.687 55.389 56.100 -0.040 0.000 0.908 98 R CB 2.106 32.425 30.300 0.031 0.000 1.213 98 R HN 0.713 nan 8.270 nan 0.000 0.468 99 S N 2.580 118.188 115.700 -0.154 0.000 2.775 99 S HA 0.417 4.885 4.470 -0.002 0.000 0.277 99 S C -2.385 172.041 174.600 -0.289 0.000 1.156 99 S CA -1.069 56.991 58.200 -0.233 0.000 1.081 99 S CB 1.945 65.044 63.200 -0.169 0.000 1.054 99 S HN 0.572 nan 8.310 nan 0.000 0.482 100 P HA 0.309 nan 4.420 nan 0.000 0.240 100 P C -0.336 176.628 177.300 -0.560 0.000 1.190 100 P CA 0.090 62.812 63.100 -0.629 0.000 0.781 100 P CB 0.037 30.857 31.700 -1.466 0.000 0.931 101 c N -0.502 117.817 118.600 -0.468 0.000 2.634 101 c HA 0.678 5.247 4.570 -0.002 0.000 0.313 101 c C -0.162 173.819 174.090 -0.183 0.000 1.198 101 c CA -0.297 55.831 56.329 -0.334 0.000 1.605 101 c CB 1.766 44.057 42.510 -0.365 0.000 2.196 101 c HN 0.154 nan 8.230 nan 0.000 0.486 112 N N 1.524 120.273 118.700 0.082 0.000 2.483 112 N HA 0.478 5.217 4.740 -0.002 0.000 0.269 112 N C -2.760 172.818 175.510 0.112 0.000 1.209 112 N CA -1.060 52.043 53.050 0.088 0.000 0.969 112 N CB 0.935 39.477 38.487 0.092 0.000 1.173 112 N HN 0.255 nan 8.380 nan 0.000 0.475 113 P HA 0.206 nan 4.420 nan 0.000 0.278 113 P C -0.761 176.583 177.300 0.074 0.000 1.238 113 P CA -0.283 62.797 63.100 -0.033 0.000 0.794 113 P CB 0.474 32.181 31.700 0.012 0.000 0.955 114 W N 1.910 123.110 121.300 -0.167 0.000 3.022 114 W HA 0.551 5.210 4.660 -0.002 0.000 0.335 114 W C -2.336 174.013 176.519 -0.282 0.000 1.133 114 W CA -0.902 56.387 57.345 -0.094 0.000 1.219 114 W CB 0.470 29.890 29.460 -0.065 0.000 1.409 114 W HN 0.306 nan 8.180 nan 0.000 0.507 115 Y N 1.371 121.853 120.300 0.304 0.000 2.425 115 Y HA 0.364 4.913 4.550 -0.002 0.000 0.344 115 Y C -0.043 176.051 175.900 0.322 0.000 0.969 115 Y CA -0.902 57.318 58.100 0.199 0.000 1.052 115 Y CB 2.305 40.811 38.460 0.077 0.000 1.215 115 Y HN 0.246 nan 8.280 nan 0.000 0.451 116 E N 3.925 124.413 120.200 0.481 0.000 2.460 116 E HA 0.316 4.665 4.350 -0.002 0.000 0.249 116 E C -2.939 173.865 176.600 0.341 0.000 0.962 116 E CA -2.237 54.409 56.400 0.410 0.000 0.787 116 E CB 1.738 31.708 29.700 0.449 0.000 1.341 116 E HN 0.289 nan 8.360 nan 0.000 0.407 117 P HA 0.374 nan 4.420 nan 0.000 0.280 117 P C -0.177 177.237 177.300 0.189 0.000 1.244 117 P CA -0.246 62.958 63.100 0.173 0.000 0.784 117 P CB 0.980 32.777 31.700 0.162 0.000 0.913 118 I N 2.924 123.587 120.570 0.155 0.000 2.499 118 I HA 0.346 4.514 4.170 -0.002 0.000 0.288 118 I C -1.007 175.253 176.117 0.240 0.000 1.048 118 I CA -0.915 60.513 61.300 0.213 0.000 1.062 118 I CB 1.962 40.120 38.000 0.262 0.000 1.238 118 I HN 0.317 nan 8.210 nan 0.000 0.426 119 Y N 6.912 127.308 120.300 0.160 0.000 2.341 119 Y HA 0.681 5.230 4.550 -0.002 0.000 0.338 119 Y C -1.279 174.730 175.900 0.183 0.000 0.965 119 Y CA -0.583 57.618 58.100 0.169 0.000 1.108 119 Y CB 1.346 39.900 38.460 0.156 0.000 1.180 119 Y HN 0.378 nan 8.280 nan 0.000 0.458 120 L N 5.683 126.812 121.223 -0.157 0.000 2.346 120 L HA 0.901 5.240 4.340 -0.002 0.000 0.276 120 L C -0.153 176.668 176.870 -0.082 0.000 1.006 120 L CA -0.961 53.852 54.840 -0.045 0.000 0.817 120 L CB 2.119 44.091 42.059 -0.145 0.000 1.272 120 L HN 0.861 nan 8.230 nan 0.000 0.421 121 G N 0.891 109.812 108.800 0.202 0.000 2.750 121 G HA2 0.641 4.600 3.960 -0.002 0.000 0.298 121 G HA3 0.641 4.600 3.960 -0.002 0.000 0.298 121 G C -1.195 173.883 174.900 0.295 0.000 1.412 121 G CA -0.133 45.166 45.100 0.332 0.000 1.078 121 G HN 0.890 nan 8.290 nan 0.000 0.573 122 G N -0.913 108.074 108.800 0.311 0.000 2.523 122 G HA2 0.641 4.600 3.960 -0.002 0.000 0.291 122 G HA3 0.641 4.600 3.960 -0.002 0.000 0.291 122 G C -1.692 173.224 174.900 0.027 0.000 1.450 122 G CA -0.453 44.718 45.100 0.118 0.000 0.790 122 G HN 1.110 nan 8.290 nan 0.000 0.496 123 V N 0.432 120.158 119.914 -0.313 0.000 2.427 123 V HA 0.772 4.891 4.120 -0.002 0.000 0.286 123 V C -0.835 174.918 176.094 -0.568 0.000 1.034 123 V CA -0.256 61.914 62.300 -0.216 0.000 0.893 123 V CB 0.723 32.478 31.823 -0.114 0.000 0.982 123 V HN 0.532 nan 8.190 nan 0.000 0.452 124 F N 1.885 121.901 119.950 0.110 0.000 2.601 124 F HA 0.478 5.004 4.527 -0.002 0.000 0.309 124 F C -0.009 175.869 175.800 0.129 0.000 1.089 124 F CA -0.778 57.278 58.000 0.093 0.000 0.940 124 F CB 2.066 41.107 39.000 0.069 0.000 1.273 124 F HN 0.384 nan 8.300 nan 0.000 0.450 125 Q N 3.148 123.114 119.800 0.277 0.000 2.294 125 Q HA 0.617 4.956 4.340 -0.002 0.000 0.257 125 Q C -1.729 174.389 176.000 0.198 0.000 0.955 125 Q CA -0.186 55.747 55.803 0.217 0.000 0.936 125 Q CB 0.699 29.518 28.738 0.136 0.000 1.188 125 Q HN 0.674 nan 8.270 nan 0.000 0.420 126 L N 3.050 124.402 121.223 0.215 0.000 2.342 126 L HA 0.566 4.905 4.340 -0.002 0.000 0.271 126 L C -0.144 176.775 176.870 0.082 0.000 1.008 126 L CA -1.110 53.771 54.840 0.068 0.000 0.818 126 L CB 1.874 43.832 42.059 -0.168 0.000 1.296 126 L HN 0.610 nan 8.230 nan 0.000 0.427 127 E N 1.542 121.760 120.200 0.029 0.000 2.232 127 E HA 0.427 4.776 4.350 -0.002 0.000 0.264 127 E C -2.493 174.113 176.600 0.011 0.000 0.973 127 E CA -2.246 54.177 56.400 0.039 0.000 0.849 127 E CB 1.166 30.888 29.700 0.036 0.000 1.198 127 E HN 0.223 nan 8.360 nan 0.000 0.407 128 P HA 0.113 nan 4.420 nan 0.000 0.267 128 P C 0.613 177.911 177.300 -0.003 0.000 1.209 128 P CA 0.730 63.838 63.100 0.013 0.000 0.763 128 P CB 0.403 32.119 31.700 0.026 0.000 0.816 129 G N 2.139 110.927 108.800 -0.019 0.000 2.194 129 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.236 129 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.236 129 G C -0.069 174.813 174.900 -0.031 0.000 0.987 129 G CA -0.413 44.675 45.100 -0.020 0.000 0.635 129 G HN 0.478 nan 8.290 nan 0.000 0.520 130 D N 1.085 121.457 120.400 -0.047 0.000 2.443 130 D HA 0.452 5.090 4.640 -0.002 0.000 0.239 130 D C 0.975 177.230 176.300 -0.075 0.000 1.136 130 D CA 0.444 54.409 54.000 -0.058 0.000 0.879 130 D CB 0.432 41.184 40.800 -0.081 0.000 1.195 130 D HN 0.437 nan 8.370 nan 0.000 0.443 131 R N 1.901 122.368 120.500 -0.055 0.000 2.562 131 R HA 0.545 4.884 4.340 -0.002 0.000 0.298 131 R C -0.614 175.662 176.300 -0.040 0.000 0.961 131 R CA -0.839 55.233 56.100 -0.047 0.000 0.881 131 R CB 1.520 31.808 30.300 -0.019 0.000 1.159 131 R HN 0.285 nan 8.270 nan 0.000 0.450 132 L N 2.255 123.462 121.223 -0.025 0.000 2.305 132 L HA 0.397 4.736 4.340 -0.002 0.000 0.284 132 L C 0.061 177.025 176.870 0.157 0.000 1.013 132 L CA -0.631 54.231 54.840 0.036 0.000 0.819 132 L CB 1.903 43.991 42.059 0.048 0.000 1.227 132 L HN 0.708 nan 8.230 nan 0.000 0.417 133 S N 1.971 117.703 115.700 0.054 0.000 2.537 133 S HA 0.833 5.302 4.470 -0.002 0.000 0.301 133 S C -0.311 174.126 174.600 -0.272 0.000 1.092 133 S CA -0.728 57.483 58.200 0.019 0.000 1.048 133 S CB 2.213 65.431 63.200 0.029 0.000 1.053 133 S HN 0.653 nan 8.310 nan 0.000 0.501 134 A N 2.428 125.005 122.820 -0.404 0.000 2.536 134 A HA 0.606 4.925 4.320 -0.002 0.000 0.329 134 A C -0.237 177.363 177.584 0.027 0.000 1.321 134 A CA -0.743 50.959 52.037 -0.557 0.000 0.804 134 A CB 0.041 18.189 19.000 -1.420 0.000 1.126 134 A HN 0.862 nan 8.150 nan 0.000 0.480 135 E N 1.195 121.403 120.200 0.012 0.000 2.232 135 E HA 0.769 5.118 4.350 -0.002 0.000 0.264 135 E C -0.319 176.391 176.600 0.184 0.000 0.973 135 E CA -0.737 55.724 56.400 0.103 0.000 0.849 135 E CB 2.271 32.003 29.700 0.052 0.000 1.198 135 E HN 0.730 nan 8.360 nan 0.000 0.407 136 I N -1.360 119.318 120.570 0.179 0.000 2.994 136 I HA 0.375 4.543 4.170 -0.002 0.000 0.306 136 I C 0.340 176.560 176.117 0.171 0.000 1.195 136 I CA -1.046 60.399 61.300 0.242 0.000 1.001 136 I CB 1.941 40.136 38.000 0.325 0.000 1.244 136 I HN 0.443 nan 8.210 nan 0.000 0.437 137 N N 2.417 121.211 118.700 0.156 0.000 2.333 137 N HA -0.029 4.710 4.740 -0.002 0.000 0.178 137 N C 0.301 175.875 175.510 0.107 0.000 1.018 137 N CA 0.720 53.826 53.050 0.094 0.000 0.882 137 N CB 0.070 38.585 38.487 0.046 0.000 0.984 137 N HN 0.579 nan 8.380 nan 0.000 0.434 138 R N 0.831 121.430 120.500 0.165 0.000 2.587 138 R HA 0.326 4.665 4.340 -0.002 0.000 0.283 138 R C -1.993 174.476 176.300 0.282 0.000 1.472 138 R CA -1.765 54.458 56.100 0.206 0.000 1.578 138 R CB 1.150 31.594 30.300 0.241 0.000 1.130 138 R HN 0.152 nan 8.270 nan 0.000 0.602 139 P HA -0.142 nan 4.420 nan 0.000 0.223 139 P C 0.541 177.875 177.300 0.056 0.000 1.144 139 P CA 1.114 64.282 63.100 0.114 0.000 0.783 139 P CB 0.270 32.006 31.700 0.059 0.000 0.771 140 D N -2.489 117.925 120.400 0.024 0.000 2.363 140 D HA -0.136 4.502 4.640 -0.002 0.000 0.226 140 D C 1.007 177.167 176.300 -0.232 0.000 1.020 140 D CA 0.696 54.620 54.000 -0.126 0.000 0.892 140 D CB -0.734 39.947 40.800 -0.197 0.000 0.900 140 D HN 0.304 nan 8.370 nan 0.000 0.531 141 Y N 0.280 120.626 120.300 0.077 0.000 2.481 141 Y HA 0.272 4.821 4.550 -0.002 0.000 0.247 141 Y C 1.229 177.153 175.900 0.040 0.000 1.151 141 Y CA -0.606 57.563 58.100 0.115 0.000 1.238 141 Y CB 0.716 39.352 38.460 0.293 0.000 1.179 141 Y HN -0.205 nan 8.280 nan 0.000 0.524 142 L N 1.262 122.473 121.223 -0.021 0.000 2.492 142 L HA -0.061 4.278 4.340 -0.002 0.000 0.280 142 L C 0.064 176.568 176.870 -0.609 0.000 1.240 142 L CA 0.735 55.312 54.840 -0.438 0.000 0.831 142 L CB 0.274 41.941 42.059 -0.654 0.000 1.100 142 L HN 0.135 nan 8.230 nan 0.000 0.505 143 D N 1.307 121.346 120.400 -0.601 0.000 2.469 143 D HA 0.211 4.850 4.640 -0.002 0.000 0.251 143 D C -0.243 175.887 176.300 -0.284 0.000 1.173 143 D CA -0.354 53.404 54.000 -0.403 0.000 0.882 143 D CB 0.823 41.553 40.800 -0.117 0.000 1.129 143 D HN 0.289 nan 8.370 nan 0.000 0.549 144 F N 1.778 121.719 119.950 -0.016 0.000 2.641 144 F HA 0.240 4.766 4.527 -0.002 0.000 0.302 144 F C 2.221 178.029 175.800 0.013 0.000 1.098 144 F CA -0.585 57.411 58.000 -0.006 0.000 1.318 144 F CB 0.468 39.453 39.000 -0.025 0.000 1.035 144 F HN 0.413 nan 8.300 nan 0.000 0.551 145 A N 0.429 123.329 122.820 0.134 0.000 1.881 145 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 145 A C 1.157 178.801 177.584 0.100 0.000 1.215 145 A CA 1.584 53.680 52.037 0.098 0.000 0.648 145 A CB -0.375 18.668 19.000 0.071 0.000 0.832 145 A HN 0.378 nan 8.150 nan 0.000 0.455 146 E N -1.096 119.166 120.200 0.103 0.000 2.316 146 E HA 0.465 4.814 4.350 -0.002 0.000 0.258 146 E C -0.513 176.159 176.600 0.119 0.000 0.952 146 E CA -0.254 56.200 56.400 0.091 0.000 0.818 146 E CB 1.636 31.375 29.700 0.065 0.000 1.260 146 E HN 0.452 nan 8.360 nan 0.000 0.416 147 S N -0.938 114.824 115.700 0.103 0.000 2.584 147 S HA 0.491 4.960 4.470 -0.002 0.000 0.273 147 S C 0.928 175.616 174.600 0.147 0.000 1.311 147 S CA 0.096 58.369 58.200 0.121 0.000 1.034 147 S CB 1.155 64.410 63.200 0.091 0.000 0.939 147 S HN 0.882 nan 8.310 nan 0.000 0.513 148 G N 1.645 110.567 108.800 0.205 0.000 2.143 148 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.249 148 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.249 148 G C 0.503 175.628 174.900 0.375 0.000 0.981 148 G CA 0.557 45.807 45.100 0.250 0.000 0.665 148 G HN 0.723 nan 8.290 nan 0.000 0.528 149 Q N -1.165 118.829 119.800 0.323 0.000 2.302 149 Q HA 0.336 4.675 4.340 -0.002 0.000 0.202 149 Q C 0.625 176.782 176.000 0.261 0.000 0.936 149 Q CA 1.212 57.181 55.803 0.276 0.000 0.886 149 Q CB 0.880 29.723 28.738 0.175 0.000 0.986 149 Q HN 0.484 nan 8.270 nan 0.000 0.487 150 V N 1.378 121.489 119.914 0.329 0.000 2.525 150 V HA 0.414 4.533 4.120 -0.002 0.000 0.299 150 V C -1.161 175.206 176.094 0.455 0.000 1.034 150 V CA -0.963 61.483 62.300 0.242 0.000 0.863 150 V CB 0.741 32.700 31.823 0.226 0.000 0.999 150 V HN 0.224 nan 8.190 nan 0.000 0.423 151 Y N 3.389 123.891 120.300 0.337 0.000 2.656 151 Y HA 0.871 5.421 4.550 -0.001 0.000 0.334 151 Y C -1.834 174.025 175.900 -0.068 0.000 1.179 151 Y CA -1.735 56.470 58.100 0.174 0.000 1.050 151 Y CB 1.720 40.170 38.460 -0.017 0.000 1.308 151 Y HN 0.462 nan 8.280 nan 0.000 0.456 152 F N 1.104 120.717 119.950 -0.562 0.000 2.588 152 F HA 0.870 5.396 4.527 -0.002 0.000 0.314 152 F C -0.832 174.496 175.800 -0.786 0.000 1.134 152 F CA -1.081 56.390 58.000 -0.882 0.000 0.961 152 F CB 1.991 39.988 39.000 -1.670 0.000 1.239 152 F HN 1.016 nan 8.300 nan 0.000 0.448 153 G N 5.650 113.874 108.800 -0.961 0.000 2.698 153 G HA2 0.672 4.631 3.960 -0.002 0.000 0.293 153 G HA3 0.672 4.631 3.960 -0.002 0.000 0.293 153 G C -2.012 172.402 174.900 -0.811 0.000 1.437 153 G CA -0.662 43.833 45.100 -1.008 0.000 0.852 153 G HN 1.018 nan 8.290 nan 0.000 0.499 154 I N -1.551 118.839 120.570 -0.301 0.000 2.994 154 I HA 0.904 5.072 4.170 -0.002 0.000 0.306 154 I C -1.723 174.512 176.117 0.196 0.000 1.195 154 I CA -1.468 59.840 61.300 0.013 0.000 1.001 154 I CB 2.684 40.649 38.000 -0.059 0.000 1.244 154 I HN 0.612 nan 8.210 nan 0.000 0.437 155 I N 3.345 124.085 120.570 0.284 0.000 2.680 155 I HA 0.674 4.843 4.170 -0.002 0.000 0.291 155 I C -0.491 175.649 176.117 0.038 0.000 1.244 155 I CA -0.500 60.907 61.300 0.180 0.000 1.042 155 I CB 1.895 39.977 38.000 0.138 0.000 1.277 155 I HN 0.943 nan 8.210 nan 0.000 0.423 156 A N 7.979 130.674 122.820 -0.208 0.000 2.454 156 A HA 0.583 4.901 4.320 -0.002 0.000 0.260 156 A C -0.471 176.938 177.584 -0.293 0.000 1.106 156 A CA -0.112 51.533 52.037 -0.654 0.000 0.780 156 A CB 0.124 18.668 19.000 -0.759 0.000 1.044 156 A HN 0.713 nan 8.150 nan 0.000 0.498 157 L N 0.000 121.073 121.223 -0.250 0.000 2.949 157 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 157 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 157 L CB 0.000 42.016 42.059 -0.071 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502