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 1m9x_1_F DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.129 176.094 0.058 0.000 1.182 2 V CA 0.000 62.324 62.300 0.040 0.000 1.235 2 V CB 0.000 31.845 31.823 0.037 0.000 1.184 3 N N 0.550 119.286 118.700 0.060 0.000 2.929 3 N HA 0.467 5.208 4.740 0.000 0.000 0.245 3 N C -3.281 172.262 175.510 0.054 0.000 1.081 3 N CA -0.517 52.579 53.050 0.075 0.000 1.048 3 N CB 2.913 41.468 38.487 0.113 0.000 1.629 3 N HN 0.144 nan 8.380 nan 0.000 0.598 4 P HA 0.085 nan 4.420 nan 0.000 0.266 4 P C -0.555 176.772 177.300 0.046 0.000 1.193 4 P CA 0.374 63.504 63.100 0.049 0.000 0.770 4 P CB 0.530 32.263 31.700 0.056 0.000 0.836 5 T N 1.394 115.982 114.554 0.058 0.000 2.861 5 T HA 0.528 4.878 4.350 0.000 0.000 0.287 5 T C -0.371 174.395 174.700 0.109 0.000 1.003 5 T CA -0.496 61.644 62.100 0.068 0.000 0.977 5 T CB 0.999 69.899 68.868 0.053 0.000 0.996 5 T HN 0.252 nan 8.240 nan 0.000 0.448 6 V N 1.033 121.035 119.914 0.146 0.000 2.960 6 V HA 0.962 5.083 4.120 0.000 0.000 0.315 6 V C -0.932 175.267 176.094 0.175 0.000 1.087 6 V CA -1.431 60.954 62.300 0.141 0.000 0.982 6 V CB 1.500 33.405 31.823 0.137 0.000 1.039 6 V HN 0.831 nan 8.190 nan 0.000 0.437 7 F N 0.468 120.476 119.950 0.097 0.000 2.577 7 F HA 0.942 5.469 4.527 0.000 0.000 0.318 7 F C -1.651 174.333 175.800 0.308 0.000 1.065 7 F CA -1.407 56.636 58.000 0.072 0.000 0.929 7 F CB 1.803 40.834 39.000 0.051 0.000 1.237 7 F HN 0.372 nan 8.300 nan 0.000 0.468 8 F N 1.420 121.556 119.950 0.309 0.000 2.507 8 F HA 0.384 4.911 4.527 0.000 0.000 0.325 8 F C -0.553 175.452 175.800 0.342 0.000 1.116 8 F CA -1.591 56.579 58.000 0.282 0.000 0.930 8 F CB 1.586 40.806 39.000 0.367 0.000 1.146 8 F HN 0.455 nan 8.300 nan 0.000 0.447 9 D N 3.957 124.672 120.400 0.524 0.000 2.317 9 D HA 0.299 4.939 4.640 0.000 0.000 0.234 9 D C -0.006 176.450 176.300 0.260 0.000 1.112 9 D CA -0.049 54.153 54.000 0.336 0.000 0.840 9 D CB 1.496 42.464 40.800 0.281 0.000 1.078 9 D HN 0.085 nan 8.370 nan 0.000 0.486 10 I N 1.812 122.520 120.570 0.230 0.000 2.385 10 I HA 0.480 4.650 4.170 0.000 0.000 0.294 10 I C 0.554 176.748 176.117 0.128 0.000 0.988 10 I CA -0.919 60.500 61.300 0.198 0.000 1.265 10 I CB 1.008 39.120 38.000 0.186 0.000 1.388 10 I HN 0.255 nan 8.210 nan 0.000 0.480 11 A N 6.198 129.078 122.820 0.102 0.000 2.380 11 A HA 0.820 5.140 4.320 0.000 0.000 0.315 11 A C -1.052 176.540 177.584 0.014 0.000 1.101 11 A CA -0.513 51.556 52.037 0.054 0.000 0.771 11 A CB 1.732 20.758 19.000 0.043 0.000 1.287 11 A HN 0.374 nan 8.150 nan 0.000 0.436 12 V N 2.181 122.072 119.914 -0.040 0.000 2.376 12 V HA 0.379 4.499 4.120 0.000 0.000 0.287 12 V C -0.589 175.423 176.094 -0.137 0.000 1.015 12 V CA -0.290 61.915 62.300 -0.159 0.000 0.834 12 V CB 0.825 32.489 31.823 -0.265 0.000 1.001 12 V HN 0.987 nan 8.190 nan 0.000 0.428 13 D N 4.305 124.628 120.400 -0.127 0.000 2.772 13 D HA -0.193 4.447 4.640 0.000 0.000 0.233 13 D C 1.384 177.656 176.300 -0.046 0.000 1.143 13 D CA 2.010 55.959 54.000 -0.085 0.000 0.700 13 D CB -1.095 39.647 40.800 -0.097 0.000 1.076 13 D HN 1.407 nan 8.370 nan 0.000 0.430 14 G N -0.527 108.255 108.800 -0.030 0.000 2.176 14 G HA2 -0.353 3.608 3.960 0.000 0.000 0.253 14 G HA3 -0.353 3.608 3.960 0.000 0.000 0.253 14 G C 0.131 175.030 174.900 -0.002 0.000 0.979 14 G CA 0.445 45.539 45.100 -0.010 0.000 0.641 14 G HN 0.503 nan 8.290 nan 0.000 0.530 15 E N 1.277 121.471 120.200 -0.010 0.000 2.197 15 E HA 0.453 4.804 4.350 0.000 0.000 0.281 15 E C -2.336 174.273 176.600 0.016 0.000 0.995 15 E CA -2.223 54.178 56.400 0.003 0.000 0.808 15 E CB 1.512 31.211 29.700 -0.002 0.000 1.093 15 E HN 0.099 nan 8.360 nan 0.000 0.394 16 P HA -0.091 nan 4.420 nan 0.000 0.266 16 P C -0.308 177.021 177.300 0.048 0.000 1.195 16 P CA 0.154 63.280 63.100 0.043 0.000 0.768 16 P CB 0.679 32.402 31.700 0.039 0.000 0.838 17 L N 2.365 123.626 121.223 0.064 0.000 2.519 17 L HA 0.586 4.927 4.340 0.000 0.000 0.194 17 L C 0.823 177.732 176.870 0.065 0.000 1.072 17 L CA 1.660 56.545 54.840 0.074 0.000 0.845 17 L CB -0.322 41.795 42.059 0.097 0.000 1.138 17 L HN 0.653 nan 8.230 nan 0.000 0.487 18 G N -0.625 108.219 108.800 0.073 0.000 2.337 18 G HA2 0.186 4.147 3.960 0.000 0.000 0.298 18 G HA3 0.186 4.147 3.960 0.000 0.000 0.298 18 G C -1.612 173.337 174.900 0.083 0.000 1.335 18 G CA -0.713 44.422 45.100 0.059 0.000 0.875 18 G HN 0.191 nan 8.290 nan 0.000 0.579 19 R N -0.443 120.092 120.500 0.057 0.000 2.368 19 R HA 0.719 5.059 4.340 0.000 0.000 0.302 19 R C -0.643 175.670 176.300 0.021 0.000 1.002 19 R CA -0.480 55.669 56.100 0.081 0.000 0.929 19 R CB 1.466 31.781 30.300 0.025 0.000 1.073 19 R HN 0.475 nan 8.270 nan 0.000 0.464 20 V N 2.984 122.909 119.914 0.018 0.000 2.769 20 V HA 0.513 4.634 4.120 0.000 0.000 0.312 20 V C -0.461 175.402 176.094 -0.384 0.000 1.061 20 V CA -0.784 61.396 62.300 -0.200 0.000 0.931 20 V CB 1.850 33.526 31.823 -0.244 0.000 1.010 20 V HN 1.005 nan 8.190 nan 0.000 0.433 21 S N 2.293 117.668 115.700 -0.542 0.000 2.599 21 S HA 0.904 5.374 4.470 0.000 0.000 0.294 21 S C -1.288 172.805 174.600 -0.844 0.000 1.094 21 S CA -0.653 57.218 58.200 -0.550 0.000 0.931 21 S CB 1.940 65.037 63.200 -0.171 0.000 1.093 21 S HN 0.354 nan 8.310 nan 0.000 0.488 22 F N 0.237 120.096 119.950 -0.152 0.000 2.540 22 F HA 0.473 5.000 4.527 0.000 0.000 0.317 22 F C 0.188 175.862 175.800 -0.209 0.000 1.104 22 F CA -0.779 57.084 58.000 -0.229 0.000 0.913 22 F CB 1.814 40.625 39.000 -0.315 0.000 1.170 22 F HN 0.601 nan 8.300 nan 0.000 0.450 23 E N 3.532 123.665 120.200 -0.111 0.000 2.283 23 E HA 0.473 4.823 4.350 0.000 0.000 0.278 23 E C -1.010 175.299 176.600 -0.485 0.000 1.027 23 E CA -0.564 55.720 56.400 -0.194 0.000 0.843 23 E CB 1.538 31.145 29.700 -0.154 0.000 1.062 23 E HN 0.467 nan 8.360 nan 0.000 0.401 24 L N 3.302 124.343 121.223 -0.303 0.000 2.282 24 L HA 0.312 4.652 4.340 0.000 0.000 0.288 24 L C -0.484 176.282 176.870 -0.174 0.000 1.033 24 L CA -0.831 53.834 54.840 -0.291 0.000 0.807 24 L CB 0.502 42.563 42.059 0.004 0.000 1.209 24 L HN 0.534 nan 8.230 nan 0.000 0.423 25 F N 2.282 122.252 119.950 0.033 0.000 2.640 25 F HA 0.202 4.730 4.527 0.001 0.000 0.354 25 F C 1.430 177.259 175.800 0.048 0.000 1.213 25 F CA -0.613 57.401 58.000 0.025 0.000 1.314 25 F CB -0.312 38.684 39.000 -0.005 0.000 1.679 25 F HN 0.577 nan 8.300 nan 0.000 0.622 26 A N 0.487 123.418 122.820 0.185 0.000 2.125 26 A HA -0.180 4.141 4.320 0.000 0.000 0.219 26 A C 2.105 179.750 177.584 0.102 0.000 1.156 26 A CA 1.597 53.708 52.037 0.124 0.000 0.671 26 A CB -0.472 18.581 19.000 0.089 0.000 0.794 26 A HN 0.567 nan 8.150 nan 0.000 0.459 27 D N -0.136 120.332 120.400 0.115 0.000 2.117 27 D HA -0.143 4.498 4.640 0.000 0.000 0.198 27 D C 1.519 177.853 176.300 0.056 0.000 0.982 27 D CA 1.102 55.144 54.000 0.070 0.000 0.828 27 D CB -0.241 40.593 40.800 0.058 0.000 0.967 27 D HN 0.257 nan 8.370 nan 0.000 0.464 28 K N 0.302 120.750 120.400 0.081 0.000 2.214 28 K HA 0.111 4.431 4.320 0.000 0.000 0.201 28 K C 0.933 177.570 176.600 0.061 0.000 1.049 28 K CA 0.530 56.849 56.287 0.053 0.000 0.978 28 K CB 0.967 33.492 32.500 0.042 0.000 0.842 28 K HN 0.238 nan 8.250 nan 0.000 0.474 29 V N 0.138 120.113 119.914 0.103 0.000 2.384 29 V HA 0.259 4.380 4.120 0.000 0.000 0.257 29 V C -2.173 173.973 176.094 0.087 0.000 0.969 29 V CA -1.439 60.913 62.300 0.086 0.000 0.910 29 V CB 1.254 33.149 31.823 0.119 0.000 1.150 29 V HN -0.123 nan 8.190 nan 0.000 0.481 30 P HA -0.199 nan 4.420 nan 0.000 0.215 30 P C 1.514 178.832 177.300 0.031 0.000 1.153 30 P CA 1.602 64.730 63.100 0.047 0.000 0.853 30 P CB 0.610 32.325 31.700 0.026 0.000 0.788 31 K N -0.627 119.768 120.400 -0.007 0.000 2.057 31 K HA -0.091 4.229 4.320 0.000 0.000 0.207 31 K C 2.117 178.703 176.600 -0.024 0.000 1.049 31 K CA 2.041 58.289 56.287 -0.065 0.000 0.931 31 K CB -0.392 31.985 32.500 -0.204 0.000 0.714 31 K HN 0.075 nan 8.250 nan 0.000 0.440 32 T N 0.389 114.973 114.554 0.050 0.000 2.770 32 T HA -0.053 4.297 4.350 0.000 0.000 0.263 32 T C 1.858 176.503 174.700 -0.093 0.000 1.039 32 T CA 1.088 63.224 62.100 0.060 0.000 1.142 32 T CB -0.274 68.629 68.868 0.057 0.000 0.868 32 T HN 0.339 nan 8.240 nan 0.000 0.435 33 A N 1.689 124.523 122.820 0.023 0.000 1.917 33 A HA -0.192 4.128 4.320 0.000 0.000 0.219 33 A C 2.209 179.851 177.584 0.098 0.000 1.182 33 A CA 2.184 54.289 52.037 0.113 0.000 0.633 33 A CB -0.652 18.433 19.000 0.141 0.000 0.819 33 A HN 0.507 nan 8.150 nan 0.000 0.448 34 E N 0.414 120.648 120.200 0.056 0.000 2.106 34 E HA -0.195 4.155 4.350 0.000 0.000 0.192 34 E C 1.802 178.377 176.600 -0.042 0.000 0.984 34 E CA 1.580 57.993 56.400 0.023 0.000 0.806 34 E CB -0.428 29.291 29.700 0.031 0.000 0.750 34 E HN 0.624 nan 8.360 nan 0.000 0.458 35 N N -0.604 118.056 118.700 -0.066 0.000 2.018 35 N HA -0.221 4.519 4.740 0.000 0.000 0.196 35 N C 1.627 177.126 175.510 -0.019 0.000 1.043 35 N CA 1.808 54.770 53.050 -0.148 0.000 0.856 35 N CB -0.599 37.835 38.487 -0.087 0.000 1.042 35 N HN 0.284 nan 8.380 nan 0.000 0.423 36 F N 1.321 121.229 119.950 -0.071 0.000 2.134 36 F HA -0.060 4.467 4.527 0.000 0.000 0.299 36 F C 2.620 178.444 175.800 0.040 0.000 1.097 36 F CA 1.461 59.495 58.000 0.056 0.000 1.264 36 F CB -0.342 38.691 39.000 0.054 0.000 1.001 36 F HN 0.039 nan 8.300 nan 0.000 0.479 37 R N 0.393 120.965 120.500 0.120 0.000 2.073 37 R HA -0.148 4.193 4.340 0.000 0.000 0.234 37 R C 2.224 178.444 176.300 -0.133 0.000 1.134 37 R CA 1.451 57.556 56.100 0.007 0.000 0.952 37 R CB -0.686 29.643 30.300 0.048 0.000 0.850 37 R HN 0.362 nan 8.270 nan 0.000 0.433 38 A N 0.735 123.453 122.820 -0.170 0.000 2.014 38 A HA -0.003 4.317 4.320 0.000 0.000 0.218 38 A C 2.128 179.487 177.584 -0.375 0.000 1.163 38 A CA 0.681 52.565 52.037 -0.255 0.000 0.652 38 A CB -0.211 18.626 19.000 -0.271 0.000 0.808 38 A HN 0.331 nan 8.150 nan 0.000 0.449 39 L N -0.759 120.199 121.223 -0.440 0.000 2.240 39 L HA -0.064 4.276 4.340 0.000 0.000 0.211 39 L C 2.602 179.083 176.870 -0.647 0.000 1.106 39 L CA 1.029 55.453 54.840 -0.694 0.000 0.793 39 L CB -0.242 41.212 42.059 -1.007 0.000 0.927 39 L HN 0.264 nan 8.230 nan 0.000 0.446 40 S N -0.646 114.810 115.700 -0.407 0.000 2.387 40 S HA -0.139 4.331 4.470 0.000 0.000 0.226 40 S C 2.113 176.580 174.600 -0.222 0.000 1.026 40 S CA 1.717 59.801 58.200 -0.193 0.000 0.972 40 S CB -0.222 62.859 63.200 -0.198 0.000 0.814 40 S HN 0.630 nan 8.310 nan 0.000 0.477 41 T N -1.455 112.959 114.554 -0.233 0.000 3.014 41 T HA 0.282 4.632 4.350 0.000 0.000 0.263 41 T C 1.588 176.161 174.700 -0.212 0.000 1.078 41 T CA 1.119 63.103 62.100 -0.194 0.000 1.135 41 T CB -0.304 68.472 68.868 -0.153 0.000 0.895 41 T HN 0.586 nan 8.240 nan 0.000 0.480 42 G N 2.077 110.701 108.800 -0.294 0.000 2.132 42 G HA2 -0.284 3.677 3.960 0.000 0.000 0.234 42 G HA3 -0.284 3.677 3.960 0.000 0.000 0.234 42 G C 0.560 175.272 174.900 -0.314 0.000 0.989 42 G CA 0.482 45.393 45.100 -0.315 0.000 0.676 42 G HN 0.778 nan 8.290 nan 0.000 0.522 43 E N -0.286 119.726 120.200 -0.312 0.000 2.358 43 E HA 0.066 4.417 4.350 0.000 0.000 0.195 43 E C 1.775 178.182 176.600 -0.321 0.000 1.010 43 E CA 0.637 56.882 56.400 -0.259 0.000 0.856 43 E CB -0.051 29.527 29.700 -0.203 0.000 0.795 43 E HN 0.279 nan 8.360 nan 0.000 0.504 44 K N 0.214 120.308 120.400 -0.511 0.000 2.426 44 K HA 0.094 4.414 4.320 0.000 0.000 0.193 44 K C 1.233 177.465 176.600 -0.612 0.000 1.028 44 K CA 0.769 56.666 56.287 -0.650 0.000 1.047 44 K CB 0.800 32.633 32.500 -1.113 0.000 0.821 44 K HN 0.388 nan 8.250 nan 0.000 0.513 45 G N 1.532 110.045 108.800 -0.478 0.000 2.176 45 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 45 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 45 G C 0.021 174.834 174.900 -0.144 0.000 0.986 45 G CA 0.278 45.237 45.100 -0.234 0.000 0.643 45 G HN 0.351 nan 8.290 nan 0.000 0.522 46 F N -2.392 117.415 119.950 -0.237 0.000 2.713 46 F HA 0.834 5.361 4.527 0.000 0.000 0.311 46 F C 0.391 175.812 175.800 -0.632 0.000 1.141 46 F CA -0.485 57.297 58.000 -0.365 0.000 0.939 46 F CB 1.132 39.978 39.000 -0.257 0.000 1.325 46 F HN 1.259 nan 8.300 nan 0.000 0.453 47 G N 0.232 108.561 108.800 -0.785 0.000 2.350 47 G HA2 0.113 4.074 3.960 0.000 0.000 0.276 47 G HA3 0.113 4.074 3.960 0.000 0.000 0.276 47 G C -1.302 173.136 174.900 -0.770 0.000 1.313 47 G CA -0.460 44.023 45.100 -1.029 0.000 0.903 47 G HN 0.682 nan 8.290 nan 0.000 0.490 48 Y N 0.633 120.713 120.300 -0.366 0.000 2.439 48 Y HA 0.193 4.743 4.550 0.000 0.000 0.292 48 Y C 1.989 177.769 175.900 -0.200 0.000 1.130 48 Y CA 0.812 58.785 58.100 -0.212 0.000 1.254 48 Y CB -0.105 38.196 38.460 -0.266 0.000 1.000 48 Y HN 0.450 nan 8.280 nan 0.000 0.554 49 K N 0.448 120.808 120.400 -0.068 0.000 2.491 49 K HA 0.182 4.502 4.320 0.000 0.000 0.279 49 K C 1.206 177.800 176.600 -0.009 0.000 1.026 49 K CA 1.167 57.422 56.287 -0.054 0.000 1.070 49 K CB -0.258 32.203 32.500 -0.066 0.000 0.887 49 K HN 0.504 nan 8.250 nan 0.000 0.481 50 G N 2.317 111.120 108.800 0.005 0.000 2.199 50 G HA2 -0.320 3.641 3.960 0.000 0.000 0.254 50 G HA3 -0.320 3.641 3.960 0.000 0.000 0.254 50 G C 0.070 174.998 174.900 0.047 0.000 0.982 50 G CA 0.399 45.513 45.100 0.023 0.000 0.632 50 G HN 0.883 nan 8.290 nan 0.000 0.529 51 S N -0.517 115.234 115.700 0.084 0.000 2.655 51 S HA 0.713 5.183 4.470 0.000 0.000 0.265 51 S C 0.773 175.409 174.600 0.060 0.000 1.240 51 S CA 0.077 58.369 58.200 0.152 0.000 0.986 51 S CB 1.807 65.168 63.200 0.269 0.000 0.985 51 S HN 1.849 nan 8.310 nan 0.000 0.562 52 C N -0.659 118.690 119.300 0.082 0.000 2.771 52 C HA 0.822 5.283 4.460 0.000 0.000 0.333 52 C C -0.703 174.291 174.990 0.006 0.000 1.267 52 C CA -1.304 57.760 59.018 0.077 0.000 1.721 52 C CB -0.202 27.597 27.740 0.098 0.000 2.222 52 C HN 0.738 nan 8.230 nan 0.000 0.485 53 F N 2.584 122.582 119.950 0.080 0.000 2.377 53 F HA 0.314 4.841 4.527 0.000 0.000 0.360 53 F C 1.985 177.794 175.800 0.014 0.000 1.147 53 F CA -0.116 57.900 58.000 0.025 0.000 1.170 53 F CB 0.192 39.213 39.000 0.036 0.000 1.339 53 F HN 0.797 nan 8.300 nan 0.000 0.552 54 H N 1.798 120.920 119.070 0.086 0.000 2.548 54 H HA 0.180 4.736 4.556 0.000 0.000 0.268 54 H C 0.340 175.720 175.328 0.086 0.000 0.975 54 H CA 0.163 56.257 56.048 0.077 0.000 1.195 54 H CB 0.340 30.127 29.762 0.041 0.000 1.397 54 H HN 0.426 nan 8.280 nan 0.000 0.572 55 R N 0.895 121.154 120.500 -0.401 0.000 2.502 55 R HA 0.501 4.841 4.340 0.000 0.000 0.298 55 R C -1.616 174.639 176.300 -0.076 0.000 1.018 55 R CA -0.426 55.540 56.100 -0.223 0.000 0.899 55 R CB 1.236 31.322 30.300 -0.356 0.000 1.181 55 R HN 0.102 nan 8.270 nan 0.000 0.444 56 I N 6.267 126.848 120.570 0.018 0.000 2.466 56 I HA 0.404 4.575 4.170 0.000 0.000 0.289 56 I C -0.490 175.668 176.117 0.069 0.000 1.026 56 I CA -0.817 60.512 61.300 0.048 0.000 1.078 56 I CB 2.246 40.292 38.000 0.077 0.000 1.249 56 I HN 0.513 nan 8.210 nan 0.000 0.429 57 I N 7.726 128.351 120.570 0.092 0.000 2.448 57 I HA 0.304 4.474 4.170 0.000 0.000 0.281 57 I C -2.432 173.781 176.117 0.159 0.000 1.027 57 I CA -1.989 59.405 61.300 0.156 0.000 1.111 57 I CB 1.836 40.013 38.000 0.295 0.000 1.236 57 I HN 0.182 nan 8.210 nan 0.000 0.452 58 P HA 0.048 nan 4.420 nan 0.000 0.260 58 P C 0.885 178.254 177.300 0.116 0.000 1.185 58 P CA 0.783 63.931 63.100 0.080 0.000 0.763 58 P CB 0.488 32.211 31.700 0.038 0.000 0.776 59 G N 1.776 110.650 108.800 0.124 0.000 2.141 59 G HA2 -0.308 3.652 3.960 0.000 0.000 0.242 59 G HA3 -0.308 3.652 3.960 0.000 0.000 0.242 59 G C 0.066 175.130 174.900 0.273 0.000 0.982 59 G CA 0.116 45.306 45.100 0.150 0.000 0.662 59 G HN 0.510 nan 8.290 nan 0.000 0.527 60 F N 0.109 120.104 119.950 0.075 0.000 1.885 60 F HA 0.738 5.265 4.527 0.000 0.000 0.228 60 F C 0.344 176.192 175.800 0.080 0.000 1.217 60 F CA 1.478 59.536 58.000 0.097 0.000 1.307 60 F CB 0.224 39.278 39.000 0.089 0.000 1.822 60 F HN 0.555 nan 8.300 nan 0.000 0.336 61 M N -0.176 119.296 119.600 -0.213 0.000 2.895 61 M HA 0.512 4.993 4.480 0.000 0.000 0.271 61 M C -2.030 174.205 176.300 -0.109 0.000 1.174 61 M CA -0.967 54.178 55.300 -0.259 0.000 0.816 61 M CB 1.845 34.100 32.600 -0.574 0.000 1.647 61 M HN -0.021 nan 8.290 nan 0.000 0.506 62 C N 1.390 120.694 119.300 0.006 0.000 2.345 62 C HA 0.810 5.270 4.460 0.000 0.000 0.323 62 C C -0.702 174.425 174.990 0.228 0.000 1.276 62 C CA -0.304 58.762 59.018 0.080 0.000 1.543 62 C CB 1.242 28.984 27.740 0.004 0.000 2.211 62 C HN 0.842 nan 8.230 nan 0.000 0.493 63 Q N 1.999 121.884 119.800 0.141 0.000 2.333 63 Q HA 0.678 5.018 4.340 0.000 0.000 0.267 63 Q C -0.211 175.625 176.000 -0.274 0.000 1.012 63 Q CA -0.116 55.657 55.803 -0.050 0.000 0.824 63 Q CB 1.903 30.524 28.738 -0.195 0.000 1.290 63 Q HN 0.970 nan 8.270 nan 0.000 0.449 64 G N 0.167 108.475 108.800 -0.820 0.000 3.021 64 G HA2 0.608 4.568 3.960 0.000 0.000 0.290 64 G HA3 0.608 4.568 3.960 0.000 0.000 0.290 64 G C 0.177 174.550 174.900 -0.878 0.000 1.291 64 G CA -0.263 44.222 45.100 -1.024 0.000 0.834 64 G HN 1.148 nan 8.290 nan 0.000 0.564 65 G N -0.738 107.781 108.800 -0.469 0.000 2.157 65 G HA2 -0.191 3.769 3.960 0.000 0.000 0.239 65 G HA3 -0.191 3.769 3.960 0.000 0.000 0.239 65 G C 0.064 175.105 174.900 0.234 0.000 0.982 65 G CA 0.659 45.851 45.100 0.153 0.000 0.650 65 G HN 0.919 nan 8.290 nan 0.000 0.527 66 D N 0.811 121.218 120.400 0.012 0.000 2.500 66 D HA 0.449 5.089 4.640 0.000 0.000 0.219 66 D C 1.393 177.573 176.300 -0.200 0.000 1.137 66 D CA -1.070 52.812 54.000 -0.196 0.000 0.946 66 D CB -0.697 39.911 40.800 -0.321 0.000 1.022 66 D HN 0.335 nan 8.370 nan 0.000 0.518 67 F N 1.112 121.035 119.950 -0.045 0.000 2.797 67 F HA 0.167 4.694 4.527 0.000 0.000 0.302 67 F C 1.542 177.173 175.800 -0.282 0.000 1.130 67 F CA 0.288 58.254 58.000 -0.058 0.000 1.387 67 F CB -0.440 38.611 39.000 0.084 0.000 1.107 67 F HN 0.159 nan 8.300 nan 0.000 0.577 68 T N -2.852 111.323 114.554 -0.632 0.000 3.038 68 T HA 0.273 4.623 4.350 0.000 0.000 0.244 68 T C 1.728 176.120 174.700 -0.513 0.000 1.016 68 T CA 0.050 61.871 62.100 -0.466 0.000 1.098 68 T CB -0.048 68.575 68.868 -0.408 0.000 0.954 68 T HN 0.337 nan 8.240 nan 0.000 0.469 69 R N -0.498 119.661 120.500 -0.570 0.000 2.394 69 R HA 0.259 4.599 4.340 0.000 0.000 0.220 69 R C -0.046 176.054 176.300 -0.333 0.000 0.887 69 R CA 0.012 55.885 56.100 -0.377 0.000 1.034 69 R CB 0.310 30.468 30.300 -0.237 0.000 1.179 69 R HN 0.362 nan 8.270 nan 0.000 0.561 70 H N 0.487 119.459 119.070 -0.164 0.000 2.899 70 H HA -0.129 4.427 4.556 0.000 0.000 0.282 70 H C -0.393 174.784 175.328 -0.252 0.000 1.198 70 H CA 1.333 57.286 56.048 -0.157 0.000 1.140 70 H CB -1.825 27.903 29.762 -0.057 0.000 1.317 70 H HN 0.510 nan 8.280 nan 0.000 0.375 71 N N -2.082 116.393 118.700 -0.376 0.000 2.036 71 N HA 0.237 4.977 4.740 0.000 0.000 0.224 71 N C 1.244 176.465 175.510 -0.482 0.000 1.381 71 N CA 0.819 53.646 53.050 -0.373 0.000 0.746 71 N CB 0.378 38.803 38.487 -0.104 0.000 1.213 71 N HN 0.396 nan 8.380 nan 0.000 0.524 72 G N -0.074 108.302 108.800 -0.706 0.000 2.195 72 G HA2 -0.312 3.649 3.960 0.000 0.000 0.224 72 G HA3 -0.312 3.649 3.960 0.000 0.000 0.224 72 G C 0.841 175.648 174.900 -0.154 0.000 0.990 72 G CA 0.663 45.572 45.100 -0.318 0.000 0.639 72 G HN 0.776 nan 8.290 nan 0.000 0.514 73 T N -1.492 112.955 114.554 -0.179 0.000 3.060 73 T HA 0.571 4.921 4.350 0.000 0.000 0.249 73 T C 1.368 175.980 174.700 -0.146 0.000 1.079 73 T CA 1.256 63.283 62.100 -0.121 0.000 1.013 73 T CB 1.045 69.855 68.868 -0.097 0.000 0.975 73 T HN 1.352 nan 8.240 nan 0.000 0.518 74 G N -0.145 108.528 108.800 -0.212 0.000 3.211 74 G HA2 0.665 4.625 3.960 0.000 0.000 0.167 74 G HA3 0.665 4.625 3.960 0.000 0.000 0.167 74 G C 0.162 174.882 174.900 -0.300 0.000 1.212 74 G CA -0.444 44.504 45.100 -0.253 0.000 0.928 74 G HN 1.056 nan 8.290 nan 0.000 0.607 75 G N -1.097 107.418 108.800 -0.474 0.000 2.699 75 G HA2 0.429 4.390 3.960 0.000 0.000 0.686 75 G HA3 0.429 4.390 3.960 0.000 0.000 0.686 75 G C -0.575 174.089 174.900 -0.394 0.000 1.301 75 G CA 0.183 44.888 45.100 -0.659 0.000 0.816 75 G HN 1.428 nan 8.290 nan 0.000 0.595 76 K N -1.405 118.802 120.400 -0.321 0.000 2.575 76 K HA 0.812 5.132 4.320 0.000 0.000 0.279 76 K C 0.189 176.880 176.600 0.151 0.000 0.969 76 K CA -0.350 55.898 56.287 -0.064 0.000 0.868 76 K CB 1.459 33.878 32.500 -0.135 0.000 1.457 76 K HN 1.513 nan 8.250 nan 0.000 0.426 77 S N 0.176 115.999 115.700 0.205 0.000 2.713 77 S HA 0.326 4.797 4.470 0.000 0.000 0.277 77 S C 1.244 175.924 174.600 0.133 0.000 1.168 77 S CA -0.737 57.617 58.200 0.255 0.000 0.994 77 S CB 0.111 63.584 63.200 0.456 0.000 1.054 77 S HN 0.785 nan 8.310 nan 0.000 0.555 78 I N -2.561 117.924 120.570 -0.141 0.000 3.735 78 I HA 0.268 4.438 4.170 0.000 0.000 0.310 78 I C 0.031 175.932 176.117 -0.361 0.000 1.270 78 I CA 0.147 61.310 61.300 -0.228 0.000 1.207 78 I CB -0.550 37.154 38.000 -0.494 0.000 1.013 78 I HN 0.527 nan 8.210 nan 0.000 0.452 79 Y N 1.378 121.694 120.300 0.027 0.000 2.531 79 Y HA 0.615 5.166 4.550 0.000 0.000 0.249 79 Y C 1.512 177.440 175.900 0.047 0.000 1.168 79 Y CA -0.084 58.015 58.100 -0.002 0.000 1.226 79 Y CB 0.747 39.162 38.460 -0.076 0.000 1.177 79 Y HN 0.307 nan 8.280 nan 0.000 0.527 80 G N -0.038 108.861 108.800 0.164 0.000 2.535 80 G HA2 -0.115 3.845 3.960 0.000 0.000 0.095 80 G HA3 -0.115 3.845 3.960 0.000 0.000 0.095 80 G C 0.653 175.597 174.900 0.074 0.000 2.409 80 G CA 0.360 45.529 45.100 0.114 0.000 1.254 80 G HN 0.218 nan 8.290 nan 0.000 0.367 81 E N -1.157 119.105 120.200 0.103 0.000 3.151 81 E HA 0.233 4.583 4.350 0.000 0.000 0.246 81 E C -0.366 176.304 176.600 0.117 0.000 1.150 81 E CA -0.038 56.400 56.400 0.062 0.000 1.806 81 E CB 1.034 30.747 29.700 0.022 0.000 2.295 81 E HN 0.188 nan 8.360 nan 0.000 1.000 82 K N 0.908 121.398 120.400 0.149 0.000 2.477 82 K HA 0.499 4.819 4.320 0.000 0.000 0.255 82 K C -1.102 175.655 176.600 0.263 0.000 0.952 82 K CA -0.667 55.715 56.287 0.158 0.000 0.826 82 K CB 2.309 34.837 32.500 0.046 0.000 1.331 82 K HN 0.034 nan 8.250 nan 0.000 0.437 83 F N -0.967 119.028 119.950 0.074 0.000 2.588 83 F HA 0.474 5.001 4.527 0.000 0.000 0.314 83 F C 0.369 176.168 175.800 -0.003 0.000 1.069 83 F CA -1.211 56.804 58.000 0.025 0.000 0.931 83 F CB 0.790 39.793 39.000 0.005 0.000 1.260 83 F HN 0.370 nan 8.300 nan 0.000 0.465 84 E N 0.543 120.796 120.200 0.089 0.000 2.425 84 E HA 0.017 4.367 4.350 0.000 0.000 0.258 84 E C -0.995 175.553 176.600 -0.088 0.000 1.151 84 E CA -0.224 56.169 56.400 -0.012 0.000 0.958 84 E CB 0.233 29.943 29.700 0.017 0.000 0.968 84 E HN 0.604 nan 8.360 nan 0.000 0.451 85 D N 1.645 121.977 120.400 -0.114 0.000 2.371 85 D HA -0.014 4.626 4.640 0.000 0.000 0.256 85 D C 0.804 176.969 176.300 -0.224 0.000 1.193 85 D CA 0.129 53.993 54.000 -0.226 0.000 0.881 85 D CB 1.117 41.766 40.800 -0.251 0.000 1.143 85 D HN 0.626 nan 8.370 nan 0.000 0.473 86 E N 2.495 122.576 120.200 -0.199 0.000 2.028 86 E HA -0.182 4.168 4.350 0.000 0.000 0.190 86 E C 0.047 176.540 176.600 -0.178 0.000 0.984 86 E CA 0.992 57.322 56.400 -0.117 0.000 0.800 86 E CB 0.337 30.012 29.700 -0.041 0.000 0.758 86 E HN 0.656 nan 8.360 nan 0.000 0.448 87 N N -3.001 115.510 118.700 -0.315 0.000 3.227 87 N HA 0.113 4.853 4.740 0.000 0.000 0.241 87 N C -1.365 173.819 175.510 -0.542 0.000 1.480 87 N CA -0.666 52.197 53.050 -0.311 0.000 0.886 87 N CB 0.014 38.446 38.487 -0.092 0.000 1.406 87 N HN -0.066 nan 8.380 nan 0.000 0.514 88 F N 0.012 119.989 119.950 0.045 0.000 2.881 88 F HA 0.535 5.062 4.527 0.000 0.000 0.343 88 F C 1.151 176.969 175.800 0.031 0.000 1.233 88 F CA -0.726 57.305 58.000 0.051 0.000 1.262 88 F CB -0.269 38.768 39.000 0.061 0.000 0.980 88 F HN 0.435 nan 8.300 nan 0.000 0.506 89 I N -0.202 120.427 120.570 0.099 0.000 2.151 89 I HA -0.242 3.928 4.170 0.000 0.000 0.243 89 I C 0.949 177.089 176.117 0.039 0.000 1.080 89 I CA 1.301 62.636 61.300 0.059 0.000 1.339 89 I CB -0.191 37.817 38.000 0.014 0.000 1.039 89 I HN -0.003 nan 8.210 nan 0.000 0.409 90 L N 1.843 123.079 121.223 0.022 0.000 2.326 90 L HA 0.232 4.573 4.340 0.000 0.000 0.278 90 L C 0.097 176.949 176.870 -0.030 0.000 1.092 90 L CA -0.287 54.537 54.840 -0.027 0.000 0.810 90 L CB 0.572 42.604 42.059 -0.045 0.000 1.153 90 L HN 0.046 nan 8.230 nan 0.000 0.439 91 K N 0.854 121.217 120.400 -0.060 0.000 2.280 91 K HA 0.396 4.716 4.320 0.000 0.000 0.234 91 K C -0.751 175.757 176.600 -0.153 0.000 1.028 91 K CA -0.959 55.298 56.287 -0.049 0.000 0.882 91 K CB 1.057 33.577 32.500 0.033 0.000 1.194 91 K HN 0.398 nan 8.250 nan 0.000 0.458 92 H N 0.616 119.691 119.070 0.009 0.000 2.882 92 H HA 0.100 4.656 4.556 0.000 0.000 0.258 92 H C 0.581 175.893 175.328 -0.026 0.000 1.579 92 H CA -0.062 55.973 56.048 -0.022 0.000 1.340 92 H CB -0.255 29.477 29.762 -0.051 0.000 1.645 92 H HN 0.547 nan 8.280 nan 0.000 0.541 93 T N -0.944 113.634 114.554 0.039 0.000 3.107 93 T HA 0.417 4.767 4.350 0.000 0.000 0.249 93 T C 1.069 175.790 174.700 0.035 0.000 1.096 93 T CA 0.137 62.255 62.100 0.031 0.000 1.012 93 T CB 0.295 69.167 68.868 0.006 0.000 0.977 93 T HN 0.661 nan 8.240 nan 0.000 0.527 94 G N 1.204 110.029 108.800 0.041 0.000 2.362 94 G HA2 0.356 4.316 3.960 0.000 0.000 0.288 94 G HA3 0.356 4.316 3.960 0.000 0.000 0.288 94 G C -3.302 171.621 174.900 0.039 0.000 1.305 94 G CA -1.197 43.928 45.100 0.043 0.000 0.910 94 G HN 0.051 nan 8.290 nan 0.000 0.518 95 P HA 0.385 nan 4.420 nan 0.000 0.266 95 P C 1.028 178.340 177.300 0.020 0.000 1.195 95 P CA 2.115 65.234 63.100 0.033 0.000 0.768 95 P CB 0.929 32.648 31.700 0.031 0.000 0.838 96 G N 2.219 111.030 108.800 0.019 0.000 2.194 96 G HA2 -0.198 3.762 3.960 0.000 0.000 0.236 96 G HA3 -0.198 3.762 3.960 0.000 0.000 0.236 96 G C 0.229 175.117 174.900 -0.020 0.000 0.987 96 G CA -0.554 44.553 45.100 0.012 0.000 0.635 96 G HN 0.453 nan 8.290 nan 0.000 0.520 97 I N 1.122 121.668 120.570 -0.040 0.000 2.710 97 I HA 0.311 4.481 4.170 0.000 0.000 0.286 97 I C 0.484 176.453 176.117 -0.247 0.000 1.181 97 I CA -0.220 61.008 61.300 -0.121 0.000 1.430 97 I CB 1.041 38.987 38.000 -0.091 0.000 1.367 97 I HN 0.209 nan 8.210 nan 0.000 0.577 98 L N 6.885 127.828 121.223 -0.465 0.000 2.305 98 L HA 0.519 4.860 4.340 0.000 0.000 0.284 98 L C -0.250 176.050 176.870 -0.951 0.000 1.013 98 L CA 0.390 54.772 54.840 -0.764 0.000 0.819 98 L CB 1.481 42.865 42.059 -1.124 0.000 1.227 98 L HN 0.640 nan 8.230 nan 0.000 0.417 99 S N 4.733 119.968 115.700 -0.776 0.000 2.618 99 S HA 0.736 5.206 4.470 0.000 0.000 0.277 99 S C -0.993 173.573 174.600 -0.056 0.000 1.138 99 S CA -0.817 57.121 58.200 -0.436 0.000 0.844 99 S CB 1.228 64.054 63.200 -0.622 0.000 1.127 99 S HN 0.555 nan 8.310 nan 0.000 0.474 100 M N 2.936 122.737 119.600 0.334 0.000 2.188 100 M HA 0.481 4.961 4.480 0.000 0.000 0.357 100 M C 0.464 177.120 176.300 0.594 0.000 1.204 100 M CA -0.492 55.060 55.300 0.420 0.000 1.095 100 M CB 0.579 33.333 32.600 0.256 0.000 1.604 100 M HN 0.818 nan 8.290 nan 0.000 0.464 101 A N 4.385 127.543 122.820 0.564 0.000 2.332 101 A HA 0.630 4.951 4.320 0.000 0.000 0.258 101 A C 0.115 177.928 177.584 0.381 0.000 1.087 101 A CA -0.286 52.062 52.037 0.518 0.000 0.802 101 A CB 0.236 19.428 19.000 0.321 0.000 1.042 101 A HN 0.967 nan 8.150 nan 0.000 0.489 102 N N -2.165 116.745 118.700 0.350 0.000 3.106 102 N HA 0.569 5.309 4.740 0.000 0.000 0.253 102 N C -0.821 174.769 175.510 0.133 0.000 1.506 102 N CA -0.069 53.086 53.050 0.174 0.000 0.876 102 N CB 1.184 39.736 38.487 0.110 0.000 1.452 102 N HN 0.736 nan 8.380 nan 0.000 0.542 103 A N -0.801 122.059 122.820 0.067 0.000 2.911 103 A HA 0.799 5.119 4.320 0.000 0.000 0.304 103 A C 0.690 178.292 177.584 0.030 0.000 1.144 103 A CA 0.200 52.268 52.037 0.051 0.000 0.988 103 A CB -1.372 17.647 19.000 0.032 0.000 1.141 103 A HN 1.657 nan 8.150 nan 0.000 0.552 104 G N -0.203 108.608 108.800 0.020 0.000 2.384 104 G HA2 0.130 4.090 3.960 0.000 0.000 0.668 104 G HA3 0.130 4.090 3.960 0.000 0.000 0.668 104 G C -3.476 171.423 174.900 -0.002 0.000 1.280 104 G CA -0.872 44.229 45.100 0.002 0.000 0.992 104 G HN 0.127 nan 8.290 nan 0.000 0.512 105 P HA 0.234 nan 4.420 nan 0.000 0.269 105 P C 0.214 177.526 177.300 0.020 0.000 1.209 105 P CA 0.441 63.565 63.100 0.040 0.000 0.776 105 P CB 0.219 31.951 31.700 0.054 0.000 0.876 106 N N -0.595 118.111 118.700 0.009 0.000 2.747 106 N HA -0.136 4.604 4.740 0.000 0.000 0.249 106 N C -0.158 175.320 175.510 -0.054 0.000 1.107 106 N CA 1.589 54.620 53.050 -0.031 0.000 0.707 106 N CB -2.197 36.290 38.487 0.001 0.000 1.054 106 N HN 0.605 nan 8.380 nan 0.000 0.555 107 T N -3.788 110.721 114.554 -0.074 0.000 3.415 107 T HA 0.171 4.522 4.350 0.000 0.000 0.282 107 T C 0.054 174.683 174.700 -0.118 0.000 1.007 107 T CA -0.654 61.406 62.100 -0.067 0.000 0.958 107 T CB 0.283 69.140 68.868 -0.019 0.000 1.171 107 T HN 0.010 nan 8.240 nan 0.000 0.500 108 N N 1.401 119.915 118.700 -0.310 0.000 2.483 108 N HA 0.396 5.136 4.740 0.000 0.000 0.264 108 N C 0.764 176.111 175.510 -0.272 0.000 1.197 108 N CA 0.501 53.275 53.050 -0.459 0.000 0.927 108 N CB 1.650 39.419 38.487 -1.196 0.000 1.065 108 N HN 0.630 nan 8.380 nan 0.000 0.461 109 G N 0.431 109.236 108.800 0.009 0.000 2.844 109 G HA2 0.058 4.018 3.960 0.000 0.000 0.204 109 G HA3 0.058 4.018 3.960 0.000 0.000 0.204 109 G C 0.625 175.703 174.900 0.298 0.000 1.815 109 G CA 0.044 45.241 45.100 0.161 0.000 0.739 109 G HN 0.516 nan 8.290 nan 0.000 0.807 110 S N -0.806 115.051 115.700 0.261 0.000 2.549 110 S HA 0.288 4.758 4.470 0.000 0.000 0.225 110 S C 0.732 175.681 174.600 0.582 0.000 1.039 110 S CA -0.129 58.350 58.200 0.465 0.000 0.942 110 S CB 0.217 63.712 63.200 0.491 0.000 0.881 110 S HN 0.393 nan 8.310 nan 0.000 0.503 111 Q N 1.117 121.121 119.800 0.341 0.000 2.340 111 Q HA 0.566 4.906 4.340 0.000 0.000 0.249 111 Q C -0.867 175.356 176.000 0.373 0.000 0.957 111 Q CA -0.311 55.647 55.803 0.259 0.000 0.882 111 Q CB 0.781 29.595 28.738 0.128 0.000 1.235 111 Q HN 0.641 nan 8.270 nan 0.000 0.439 112 F N -0.283 119.839 119.950 0.286 0.000 2.685 112 F HA 0.781 5.308 4.527 0.000 0.000 0.315 112 F C -1.391 174.600 175.800 0.318 0.000 1.126 112 F CA -1.594 56.584 58.000 0.296 0.000 0.950 112 F CB 1.063 40.246 39.000 0.305 0.000 1.360 112 F HN 0.423 nan 8.300 nan 0.000 0.469 113 F N -0.220 119.883 119.950 0.254 0.000 2.613 113 F HA 0.859 5.386 4.527 0.000 0.000 0.314 113 F C -1.800 174.111 175.800 0.185 0.000 1.075 113 F CA -2.090 55.986 58.000 0.128 0.000 0.945 113 F CB 1.458 40.403 39.000 -0.091 0.000 1.310 113 F HN 0.453 nan 8.300 nan 0.000 0.467 114 I N 2.377 123.132 120.570 0.308 0.000 2.382 114 I HA 0.350 4.520 4.170 0.000 0.000 0.286 114 I C -0.712 175.484 176.117 0.133 0.000 1.002 114 I CA -0.598 60.795 61.300 0.155 0.000 1.135 114 I CB 1.377 39.526 38.000 0.248 0.000 1.288 114 I HN 0.697 nan 8.210 nan 0.000 0.448 115 C N 3.660 123.009 119.300 0.082 0.000 2.637 115 C HA 0.225 4.685 4.460 0.000 0.000 0.418 115 C C 1.657 176.678 174.990 0.051 0.000 1.319 115 C CA -0.262 58.801 59.018 0.075 0.000 1.949 115 C CB -0.005 27.785 27.740 0.084 0.000 2.639 115 C HN 0.861 nan 8.230 nan 0.000 0.594 116 T N -1.058 113.525 114.554 0.049 0.000 3.215 116 T HA 0.582 4.932 4.350 0.000 0.000 0.271 116 T C -0.083 174.666 174.700 0.081 0.000 1.012 116 T CA 0.294 62.428 62.100 0.057 0.000 0.899 116 T CB -0.021 68.878 68.868 0.051 0.000 1.089 116 T HN 1.155 nan 8.240 nan 0.000 0.552 117 A N 0.629 123.507 122.820 0.097 0.000 2.515 117 A HA 0.657 4.977 4.320 0.000 0.000 0.292 117 A C -1.376 176.267 177.584 0.099 0.000 1.065 117 A CA -1.195 50.911 52.037 0.115 0.000 0.641 117 A CB 0.740 19.844 19.000 0.173 0.000 1.306 117 A HN 0.225 nan 8.150 nan 0.000 0.441 118 K N 0.894 121.352 120.400 0.096 0.000 2.379 118 K HA 0.403 4.723 4.320 0.000 0.000 0.284 118 K C 0.053 176.645 176.600 -0.013 0.000 1.044 118 K CA 0.897 57.221 56.287 0.062 0.000 0.974 118 K CB 0.293 32.842 32.500 0.082 0.000 0.962 118 K HN 0.744 nan 8.250 nan 0.000 0.474 119 T N 0.717 115.157 114.554 -0.191 0.000 3.532 119 T HA 0.213 4.563 4.350 0.000 0.000 0.241 119 T C 0.260 174.490 174.700 -0.784 0.000 1.238 119 T CA -0.733 60.870 62.100 -0.827 0.000 1.405 119 T CB 0.401 68.861 68.868 -0.679 0.000 0.971 119 T HN 0.508 nan 8.240 nan 0.000 0.640 120 E N 0.851 120.867 120.200 -0.307 0.000 2.209 120 E HA -0.124 4.227 4.350 0.000 0.000 0.196 120 E C 1.159 177.739 176.600 -0.033 0.000 0.993 120 E CA 1.845 58.211 56.400 -0.057 0.000 0.819 120 E CB -0.453 29.308 29.700 0.103 0.000 0.745 120 E HN 1.004 nan 8.360 nan 0.000 0.477 121 W N 0.012 121.341 121.300 0.048 0.000 2.721 121 W HA 0.035 4.695 4.660 0.000 0.000 0.245 121 W C 0.829 177.364 176.519 0.027 0.000 1.276 121 W CA 0.316 57.676 57.345 0.025 0.000 1.342 121 W CB -0.395 29.067 29.460 0.004 0.000 1.135 121 W HN -0.051 nan 8.180 nan 0.000 0.654 122 L N 0.898 121.893 121.223 -0.379 0.000 2.567 122 L HA 0.115 4.456 4.340 0.000 0.000 0.225 122 L C 0.329 177.189 176.870 -0.016 0.000 1.119 122 L CA -0.091 54.613 54.840 -0.226 0.000 0.871 122 L CB -0.748 40.931 42.059 -0.633 0.000 1.036 122 L HN -0.227 nan 8.230 nan 0.000 0.459 123 D N 1.312 121.749 120.400 0.062 0.000 2.458 123 D HA 0.226 4.867 4.640 0.000 0.000 0.243 123 D C 1.290 177.582 176.300 -0.013 0.000 1.146 123 D CA 1.306 55.418 54.000 0.187 0.000 0.877 123 D CB 1.183 42.071 40.800 0.148 0.000 1.176 123 D HN 0.264 nan 8.370 nan 0.000 0.461 124 G N 2.281 110.990 108.800 -0.152 0.000 2.179 124 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 124 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 124 G C 1.035 175.239 174.900 -1.160 0.000 0.977 124 G CA 0.584 45.188 45.100 -0.827 0.000 0.641 124 G HN 0.538 nan 8.290 nan 0.000 0.533 125 K N -0.943 119.175 120.400 -0.469 0.000 2.436 125 K HA 0.192 4.512 4.320 0.000 0.000 0.198 125 K C 0.311 176.788 176.600 -0.205 0.000 1.174 125 K CA 0.043 56.141 56.287 -0.315 0.000 0.951 125 K CB 0.603 33.011 32.500 -0.153 0.000 1.040 125 K HN 0.502 nan 8.250 nan 0.000 0.536 126 H N 0.311 119.630 119.070 0.416 0.000 2.637 126 H HA 0.252 4.808 4.556 0.000 0.000 0.363 126 H C -0.931 174.773 175.328 0.626 0.000 1.131 126 H CA -0.755 55.619 56.048 0.543 0.000 1.183 126 H CB 2.318 32.419 29.762 0.565 0.000 1.637 126 H HN -0.246 nan 8.280 nan 0.000 0.531 127 V N 3.909 124.111 119.914 0.480 0.000 2.408 127 V HA 0.034 4.155 4.120 0.000 0.000 0.267 127 V C 0.527 176.783 176.094 0.271 0.000 1.047 127 V CA -0.481 61.967 62.300 0.247 0.000 0.937 127 V CB 0.930 32.764 31.823 0.019 0.000 0.999 127 V HN 0.411 nan 8.190 nan 0.000 0.472 128 V N 7.197 127.180 119.914 0.116 0.000 2.530 128 V HA 0.256 4.376 4.120 0.000 0.000 0.282 128 V C 0.494 176.656 176.094 0.113 0.000 1.048 128 V CA 0.255 62.518 62.300 -0.062 0.000 0.997 128 V CB 0.706 32.387 31.823 -0.237 0.000 0.987 128 V HN 0.948 nan 8.190 nan 0.000 0.477 129 F N 1.865 121.760 119.950 -0.093 0.000 2.974 129 F HA 0.788 5.315 4.527 0.000 0.000 0.357 129 F C 0.421 176.061 175.800 -0.266 0.000 1.114 129 F CA -0.034 57.934 58.000 -0.052 0.000 1.099 129 F CB 0.045 38.987 39.000 -0.097 0.000 1.205 129 F HN 0.565 nan 8.300 nan 0.000 0.535 130 G N 1.106 109.353 108.800 -0.922 0.000 2.548 130 G HA2 0.573 4.533 3.960 0.000 0.000 0.301 130 G HA3 0.573 4.533 3.960 0.000 0.000 0.301 130 G C -2.114 172.311 174.900 -0.792 0.000 1.349 130 G CA -0.834 43.526 45.100 -1.234 0.000 0.792 130 G HN 0.395 nan 8.290 nan 0.000 0.481 131 K N -1.073 118.957 120.400 -0.617 0.000 2.546 131 K HA 0.661 4.981 4.320 0.000 0.000 0.264 131 K C -1.089 175.465 176.600 -0.077 0.000 0.937 131 K CA -0.885 55.281 56.287 -0.202 0.000 0.833 131 K CB 2.140 34.662 32.500 0.037 0.000 1.378 131 K HN 0.417 nan 8.250 nan 0.000 0.432 132 V N 3.377 123.293 119.914 0.003 0.000 2.673 132 V HA -0.039 4.081 4.120 0.000 0.000 0.303 132 V C 1.274 177.295 176.094 -0.122 0.000 1.046 132 V CA 0.417 62.656 62.300 -0.102 0.000 1.126 132 V CB 0.974 32.732 31.823 -0.108 0.000 0.934 132 V HN 0.934 nan 8.190 nan 0.000 0.487 133 K N 3.136 123.427 120.400 -0.182 0.000 2.240 133 K HA 0.224 4.544 4.320 0.000 0.000 0.202 133 K C 0.327 176.864 176.600 -0.104 0.000 1.053 133 K CA 0.451 56.672 56.287 -0.110 0.000 0.973 133 K CB 0.494 32.933 32.500 -0.100 0.000 0.924 133 K HN 0.800 nan 8.250 nan 0.000 0.477 134 E N -1.091 119.019 120.200 -0.150 0.000 2.314 134 E HA 0.310 4.660 4.350 0.000 0.000 0.272 134 E C -0.756 175.752 176.600 -0.153 0.000 0.884 134 E CA -0.157 56.171 56.400 -0.120 0.000 0.753 134 E CB 2.024 31.667 29.700 -0.094 0.000 1.213 134 E HN 0.417 nan 8.360 nan 0.000 0.432 135 G N 1.817 110.553 108.800 -0.107 0.000 2.134 135 G HA2 -0.281 3.679 3.960 0.000 0.000 0.209 135 G HA3 -0.281 3.679 3.960 0.000 0.000 0.209 135 G C 0.698 175.542 174.900 -0.092 0.000 0.993 135 G CA 0.358 45.398 45.100 -0.100 0.000 0.669 135 G HN 0.495 nan 8.290 nan 0.000 0.519 136 M N 2.124 121.676 119.600 -0.080 0.000 2.195 136 M HA -0.068 4.413 4.480 0.000 0.000 0.260 136 M C 2.427 178.709 176.300 -0.031 0.000 1.066 136 M CA 2.423 57.693 55.300 -0.051 0.000 1.089 136 M CB -0.531 32.046 32.600 -0.038 0.000 1.377 136 M HN 0.596 nan 8.290 nan 0.000 0.411 137 N N 0.172 118.855 118.700 -0.028 0.000 2.289 137 N HA -0.174 4.566 4.740 0.000 0.000 0.184 137 N C 1.384 176.888 175.510 -0.009 0.000 1.016 137 N CA 1.521 54.561 53.050 -0.017 0.000 0.872 137 N CB -0.696 37.782 38.487 -0.014 0.000 0.973 137 N HN 0.352 nan 8.380 nan 0.000 0.433 138 I N 1.010 121.575 120.570 -0.008 0.000 2.353 138 I HA -0.101 4.069 4.170 0.000 0.000 0.248 138 I C 2.390 178.509 176.117 0.003 0.000 1.119 138 I CA 0.398 61.705 61.300 0.012 0.000 1.417 138 I CB -1.103 36.909 38.000 0.019 0.000 1.078 138 I HN -0.033 nan 8.210 nan 0.000 0.421 139 V N 1.075 120.981 119.914 -0.013 0.000 2.379 139 V HA -0.206 3.914 4.120 0.000 0.000 0.245 139 V C 2.424 178.504 176.094 -0.022 0.000 1.044 139 V CA 1.457 63.743 62.300 -0.024 0.000 1.036 139 V CB -0.706 31.116 31.823 -0.002 0.000 0.664 139 V HN 0.403 nan 8.190 nan 0.000 0.453 140 E N 0.797 120.986 120.200 -0.017 0.000 2.085 140 E HA -0.227 4.123 4.350 0.000 0.000 0.194 140 E C 2.286 178.860 176.600 -0.044 0.000 0.994 140 E CA 1.422 57.808 56.400 -0.024 0.000 0.801 140 E CB -0.359 29.329 29.700 -0.020 0.000 0.743 140 E HN 0.603 nan 8.360 nan 0.000 0.453 141 A N 0.886 123.687 122.820 -0.032 0.000 1.969 141 A HA -0.132 4.188 4.320 0.000 0.000 0.218 141 A C 2.119 179.675 177.584 -0.046 0.000 1.169 141 A CA 1.116 53.126 52.037 -0.046 0.000 0.635 141 A CB -0.364 18.648 19.000 0.019 0.000 0.810 141 A HN 0.126 nan 8.150 nan 0.000 0.445 142 M N -0.118 119.497 119.600 0.026 0.000 2.175 142 M HA -0.171 4.309 4.480 0.000 0.000 0.264 142 M C 1.966 178.294 176.300 0.047 0.000 1.063 142 M CA 1.810 57.176 55.300 0.109 0.000 1.119 142 M CB -0.412 32.175 32.600 -0.023 0.000 1.377 142 M HN 0.684 nan 8.290 nan 0.000 0.415 143 E N 0.059 120.240 120.200 -0.033 0.000 2.333 143 E HA -0.160 4.191 4.350 0.000 0.000 0.198 143 E C 1.611 178.160 176.600 -0.084 0.000 1.007 143 E CA 0.637 57.020 56.400 -0.029 0.000 0.845 143 E CB -0.286 29.407 29.700 -0.011 0.000 0.766 143 E HN 0.419 nan 8.360 nan 0.000 0.507 144 R N 0.233 120.588 120.500 -0.241 0.000 2.235 144 R HA -0.023 4.317 4.340 0.000 0.000 0.213 144 R C 0.933 177.006 176.300 -0.379 0.000 1.059 144 R CA 0.675 56.563 56.100 -0.353 0.000 0.997 144 R CB -0.368 29.607 30.300 -0.542 0.000 0.884 144 R HN 0.311 nan 8.270 nan 0.000 0.462 145 F N 0.410 120.369 119.950 0.014 0.000 2.773 145 F HA 0.267 4.794 4.527 0.000 0.000 0.304 145 F C 1.730 177.545 175.800 0.026 0.000 1.129 145 F CA -0.220 57.792 58.000 0.020 0.000 1.378 145 F CB -0.293 38.720 39.000 0.022 0.000 1.095 145 F HN -0.047 nan 8.300 nan 0.000 0.565 146 G N -0.369 108.503 108.800 0.120 0.000 2.583 146 G HA2 0.592 4.552 3.960 0.000 0.000 0.280 146 G HA3 0.592 4.552 3.960 0.000 0.000 0.280 146 G C -0.602 174.340 174.900 0.070 0.000 1.376 146 G CA 0.025 45.182 45.100 0.097 0.000 1.043 146 G HN 0.224 nan 8.290 nan 0.000 0.538 147 S N -2.781 112.957 115.700 0.064 0.000 2.627 147 S HA 0.344 4.814 4.470 0.000 0.000 0.268 147 S C 0.836 175.466 174.600 0.050 0.000 1.130 147 S CA -0.700 57.531 58.200 0.051 0.000 0.819 147 S CB 1.440 64.671 63.200 0.051 0.000 1.100 147 S HN 0.522 nan 8.310 nan 0.000 0.465 148 R N 1.467 121.989 120.500 0.035 0.000 2.133 148 R HA -0.142 4.198 4.340 0.000 0.000 0.245 148 R C 1.114 177.433 176.300 0.032 0.000 1.137 148 R CA 2.123 58.239 56.100 0.026 0.000 0.947 148 R CB -1.053 29.253 30.300 0.009 0.000 0.865 148 R HN 0.739 nan 8.270 nan 0.000 0.437 149 N N -0.763 117.957 118.700 0.033 0.000 2.336 149 N HA 0.025 4.765 4.740 0.000 0.000 0.189 149 N C 0.942 176.484 175.510 0.053 0.000 1.113 149 N CA 0.741 53.813 53.050 0.037 0.000 0.858 149 N CB 1.111 39.615 38.487 0.028 0.000 0.970 149 N HN 0.479 nan 8.380 nan 0.000 0.471 150 G N 1.669 110.505 108.800 0.060 0.000 2.232 150 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 150 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 150 G C 0.219 175.156 174.900 0.062 0.000 0.996 150 G CA -0.146 44.990 45.100 0.060 0.000 0.626 150 G HN 0.343 nan 8.290 nan 0.000 0.509 151 K N 2.288 122.727 120.400 0.066 0.000 2.451 151 K HA 0.448 4.768 4.320 0.000 0.000 0.280 151 K C 0.947 177.596 176.600 0.082 0.000 1.020 151 K CA 0.781 57.112 56.287 0.073 0.000 1.008 151 K CB 0.258 32.795 32.500 0.063 0.000 0.917 151 K HN 0.411 nan 8.250 nan 0.000 0.478 152 T N 0.326 114.935 114.554 0.093 0.000 2.929 152 T HA 0.186 4.536 4.350 0.000 0.000 0.284 152 T C 1.047 175.807 174.700 0.101 0.000 1.014 152 T CA -0.381 61.787 62.100 0.115 0.000 1.051 152 T CB 1.655 70.598 68.868 0.125 0.000 1.028 152 T HN 0.579 nan 8.240 nan 0.000 0.485 153 S N 0.642 116.424 115.700 0.136 0.000 2.478 153 S HA 0.229 4.700 4.470 0.000 0.000 0.222 153 S C 0.479 175.114 174.600 0.058 0.000 1.008 153 S CA -0.068 58.203 58.200 0.118 0.000 0.928 153 S CB -0.313 62.991 63.200 0.174 0.000 0.781 153 S HN 0.734 nan 8.310 nan 0.000 0.518 154 K N 1.084 121.479 120.400 -0.009 0.000 2.512 154 K HA 0.344 4.665 4.320 0.000 0.000 0.263 154 K C -1.391 175.136 176.600 -0.122 0.000 0.966 154 K CA -0.886 55.311 56.287 -0.151 0.000 0.851 154 K CB 1.904 34.152 32.500 -0.420 0.000 1.395 154 K HN 0.243 nan 8.250 nan 0.000 0.440 155 K N 2.892 123.232 120.400 -0.101 0.000 2.316 155 K HA 0.227 4.547 4.320 0.000 0.000 0.289 155 K C -0.417 176.153 176.600 -0.049 0.000 1.070 155 K CA -0.280 55.982 56.287 -0.041 0.000 0.928 155 K CB 0.274 32.759 32.500 -0.025 0.000 1.039 155 K HN 0.315 nan 8.250 nan 0.000 0.480 156 I N 4.845 125.432 120.570 0.027 0.000 2.297 156 I HA 0.096 4.266 4.170 0.000 0.000 0.291 156 I C 0.329 176.556 176.117 0.184 0.000 1.033 156 I CA -0.306 61.043 61.300 0.081 0.000 1.253 156 I CB 0.437 38.520 38.000 0.139 0.000 1.396 156 I HN 0.813 nan 8.210 nan 0.000 0.476 157 T N 3.668 118.305 114.554 0.138 0.000 2.942 157 T HA 0.688 5.038 4.350 0.000 0.000 0.289 157 T C -0.009 174.785 174.700 0.157 0.000 1.044 157 T CA -0.760 61.425 62.100 0.141 0.000 1.023 157 T CB 2.257 71.161 68.868 0.061 0.000 1.123 157 T HN 0.296 nan 8.240 nan 0.000 0.512 158 I N 2.387 123.009 120.570 0.086 0.000 2.241 158 I HA 0.310 4.480 4.170 0.000 0.000 0.294 158 I C 1.649 177.779 176.117 0.022 0.000 1.145 158 I CA -0.759 60.544 61.300 0.004 0.000 1.261 158 I CB 0.365 38.201 38.000 -0.273 0.000 1.475 158 I HN 0.955 nan 8.210 nan 0.000 0.533 159 A N 3.968 126.833 122.820 0.074 0.000 1.933 159 A HA -0.114 4.207 4.320 0.000 0.000 0.218 159 A C 0.791 178.420 177.584 0.075 0.000 1.175 159 A CA 1.524 53.602 52.037 0.070 0.000 0.628 159 A CB -0.091 18.959 19.000 0.083 0.000 0.814 159 A HN 0.647 nan 8.150 nan 0.000 0.444 160 D N -3.613 116.854 120.400 0.113 0.000 2.622 160 D HA 0.507 5.148 4.640 0.000 0.000 0.255 160 D C -1.377 174.989 176.300 0.111 0.000 1.246 160 D CA 0.301 54.375 54.000 0.123 0.000 0.795 160 D CB 1.777 42.707 40.800 0.217 0.000 1.369 160 D HN 0.569 nan 8.370 nan 0.000 0.425 161 C N 0.093 119.344 119.300 -0.081 0.000 3.307 161 C HA 1.094 5.554 4.460 0.000 0.000 0.333 161 C C 0.004 174.556 174.990 -0.730 0.000 1.291 161 C CA -0.086 58.673 59.018 -0.432 0.000 1.273 161 C CB 1.135 28.841 27.740 -0.057 0.000 1.580 161 C HN 0.856 nan 8.230 nan 0.000 0.481 162 G N 0.349 108.449 108.800 -1.168 0.000 2.342 162 G HA2 0.520 4.480 3.960 0.000 0.000 0.297 162 G HA3 0.520 4.480 3.960 0.000 0.000 0.297 162 G C -2.374 172.317 174.900 -0.348 0.000 1.313 162 G CA -0.431 44.318 45.100 -0.584 0.000 0.830 162 G HN 1.128 nan 8.290 nan 0.000 0.506 163 Q N -0.211 119.591 119.800 0.003 0.000 2.307 163 Q HA 0.622 4.963 4.340 0.000 0.000 0.262 163 Q C 0.308 176.444 176.000 0.226 0.000 0.961 163 Q CA -0.697 55.162 55.803 0.094 0.000 0.882 163 Q CB 1.555 30.318 28.738 0.041 0.000 1.264 163 Q HN 0.466 nan 8.270 nan 0.000 0.446 164 L N 2.283 123.657 121.223 0.252 0.000 2.062 164 L HA 0.073 4.414 4.340 0.000 0.000 0.202 164 L C 0.951 177.880 176.870 0.097 0.000 1.079 164 L CA 0.839 55.792 54.840 0.190 0.000 0.755 164 L CB 0.033 42.190 42.059 0.163 0.000 0.913 164 L HN 0.734 nan 8.230 nan 0.000 0.445 165 E N 0.000 120.247 120.200 0.079 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.431 56.400 0.052 0.000 0.976 165 E CB 0.000 29.722 29.700 0.037 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440