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 1uzd_1_P DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFATDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCRDP MQVLREIVAC TKAFPDAYVR DATA SEQUENCE LVAFDNQKQV QIMGFLVQRP KXXXXXQPAN KRSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 M N 2.599 122.238 119.600 0.065 0.000 2.472 2 M HA 0.667 5.147 4.480 -0.000 0.000 0.331 2 M C -0.479 175.885 176.300 0.108 0.000 1.170 2 M CA -1.082 54.265 55.300 0.078 0.000 1.009 2 M CB 2.233 34.886 32.600 0.089 0.000 1.672 2 M HN 0.385 nan 8.290 nan 0.000 0.453 3 V N 1.831 121.803 119.914 0.097 0.000 2.394 3 V HA 0.215 4.335 4.120 -0.000 0.000 0.282 3 V C -0.541 175.653 176.094 0.166 0.000 1.031 3 V CA -0.686 61.687 62.300 0.121 0.000 0.881 3 V CB 1.351 33.216 31.823 0.071 0.000 0.982 3 V HN 0.810 nan 8.190 nan 0.000 0.451 4 W N 4.459 125.769 121.300 0.016 0.000 2.446 4 W HA 0.145 4.805 4.660 -0.000 0.000 0.316 4 W C 0.508 177.034 176.519 0.012 0.000 1.376 4 W CA -0.007 57.351 57.345 0.021 0.000 1.300 4 W CB 1.133 30.613 29.460 0.033 0.000 1.351 4 W HN 0.616 nan 8.180 nan 0.000 0.530 5 T N 8.129 122.481 114.554 -0.336 0.000 2.870 5 T HA 0.089 4.439 4.350 -0.000 0.000 0.300 5 T C -0.913 173.691 174.700 -0.161 0.000 0.989 5 T CA -1.204 60.769 62.100 -0.213 0.000 1.139 5 T CB 1.274 70.004 68.868 -0.231 0.000 0.920 5 T HN 0.392 nan 8.240 nan 0.000 0.537 6 P HA 0.125 nan 4.420 nan 0.000 0.240 6 P C -0.005 177.266 177.300 -0.047 0.000 1.190 6 P CA 0.143 63.235 63.100 -0.013 0.000 0.781 6 P CB 0.203 31.911 31.700 0.014 0.000 0.931 7 V N 0.978 120.851 119.914 -0.069 0.000 2.713 7 V HA 0.297 4.417 4.120 -0.000 0.000 0.307 7 V C 0.371 176.414 176.094 -0.085 0.000 1.052 7 V CA -0.832 61.430 62.300 -0.063 0.000 0.967 7 V CB 1.135 32.927 31.823 -0.052 0.000 1.019 7 V HN -0.115 nan 8.190 nan 0.000 0.459 8 N N 3.173 121.835 118.700 -0.063 0.000 2.415 8 N HA 0.228 4.968 4.740 -0.000 0.000 0.246 8 N C -0.042 175.433 175.510 -0.060 0.000 1.078 8 N CA 0.300 53.320 53.050 -0.050 0.000 0.942 8 N CB 0.090 38.568 38.487 -0.015 0.000 1.140 8 N HN 0.784 nan 8.380 nan 0.000 0.501 9 N N 1.615 120.263 118.700 -0.087 0.000 2.553 9 N HA 0.054 4.794 4.740 -0.000 0.000 0.298 9 N C -0.709 174.746 175.510 -0.092 0.000 1.596 9 N CA -0.340 52.646 53.050 -0.106 0.000 0.910 9 N CB 0.305 38.692 38.487 -0.167 0.000 1.336 9 N HN 0.155 nan 8.380 nan 0.000 0.497 10 K N 1.033 121.371 120.400 -0.103 0.000 2.382 10 K HA 0.137 4.457 4.320 -0.000 0.000 0.275 10 K C 0.182 176.668 176.600 -0.189 0.000 1.009 10 K CA 0.315 56.467 56.287 -0.226 0.000 0.970 10 K CB 0.957 33.246 32.500 -0.351 0.000 0.934 10 K HN 0.254 nan 8.250 nan 0.000 0.479 11 M N 1.722 121.146 119.600 -0.293 0.000 2.821 11 M HA 0.396 4.876 4.480 -0.000 0.000 0.304 11 M C -0.125 175.910 176.300 -0.441 0.000 1.233 11 M CA -0.527 54.661 55.300 -0.187 0.000 0.851 11 M CB 0.770 33.371 32.600 0.002 0.000 1.723 11 M HN 0.434 nan 8.290 nan 0.000 0.493 12 F N 0.058 120.116 119.950 0.180 0.000 2.605 12 F HA 0.235 4.762 4.527 -0.000 0.000 0.391 12 F C 0.495 176.342 175.800 0.079 0.000 1.429 12 F CA -0.249 57.835 58.000 0.140 0.000 1.138 12 F CB 0.517 39.612 39.000 0.158 0.000 1.198 12 F HN 0.503 nan 8.300 nan 0.000 0.516 13 E N -0.808 119.492 120.200 0.167 0.000 3.295 13 E HA -0.226 4.124 4.350 -0.000 0.000 0.276 13 E C 0.007 176.658 176.600 0.086 0.000 1.444 13 E CA 1.147 57.594 56.400 0.079 0.000 1.960 13 E CB -1.122 28.567 29.700 -0.018 0.000 1.995 13 E HN 0.199 nan 8.360 nan 0.000 0.507 14 T N 1.068 115.589 114.554 -0.055 0.000 2.871 14 T HA 0.235 4.585 4.350 -0.000 0.000 0.296 14 T C 0.968 175.587 174.700 -0.135 0.000 0.998 14 T CA 1.264 63.213 62.100 -0.253 0.000 1.162 14 T CB -0.528 68.009 68.868 -0.553 0.000 0.947 14 T HN 0.452 nan 8.240 nan 0.000 0.536 15 F N -0.066 119.963 119.950 0.131 0.000 2.411 15 F HA -0.312 4.215 4.527 -0.000 0.000 0.393 15 F C 1.957 177.854 175.800 0.161 0.000 0.576 15 F CA 0.404 58.465 58.000 0.101 0.000 1.609 15 F CB -2.106 36.893 39.000 -0.002 0.000 2.186 15 F HN 0.650 nan 8.300 nan 0.000 0.274 16 S N -0.964 114.963 115.700 0.380 0.000 2.555 16 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 16 S C 0.803 175.520 174.600 0.195 0.000 0.978 16 S CA 0.912 59.292 58.200 0.299 0.000 0.934 16 S CB -0.372 63.014 63.200 0.311 0.000 0.766 16 S HN 0.532 nan 8.310 nan 0.000 0.533 17 Y N 1.379 121.799 120.300 0.199 0.000 2.457 17 Y HA 0.482 5.032 4.550 -0.000 0.000 0.263 17 Y C 0.806 176.800 175.900 0.157 0.000 1.164 17 Y CA -0.607 57.606 58.100 0.188 0.000 1.274 17 Y CB -0.058 38.493 38.460 0.151 0.000 1.097 17 Y HN 0.206 nan 8.280 nan 0.000 0.523 18 L N 1.100 122.472 121.223 0.248 0.000 2.400 18 L HA 0.388 4.728 4.340 -0.000 0.000 0.264 18 L C -1.939 174.985 176.870 0.091 0.000 1.061 18 L CA -2.300 52.624 54.840 0.140 0.000 0.799 18 L CB 0.361 42.467 42.059 0.079 0.000 1.240 18 L HN -0.132 nan 8.230 nan 0.000 0.461 19 P HA 0.129 nan 4.420 nan 0.000 0.267 19 P C -2.527 174.784 177.300 0.018 0.000 1.200 19 P CA -0.935 62.181 63.100 0.026 0.000 0.772 19 P CB -0.618 31.085 31.700 0.005 0.000 0.855 20 P HA 0.055 nan 4.420 nan 0.000 0.265 20 P C -0.130 177.169 177.300 -0.001 0.000 1.187 20 P CA 0.312 63.429 63.100 0.030 0.000 0.766 20 P CB 0.251 31.968 31.700 0.028 0.000 0.820 21 L N 2.426 123.648 121.223 -0.003 0.000 2.410 21 L HA 0.132 4.472 4.340 -0.000 0.000 0.273 21 L C 1.464 178.321 176.870 -0.022 0.000 1.144 21 L CA -0.289 54.520 54.840 -0.052 0.000 0.863 21 L CB -0.048 41.959 42.059 -0.087 0.000 1.140 21 L HN 0.489 nan 8.230 nan 0.000 0.463 22 T N -1.802 112.728 114.554 -0.040 0.000 2.748 22 T HA 0.020 4.370 4.350 -0.000 0.000 0.304 22 T C 0.880 175.572 174.700 -0.013 0.000 1.041 22 T CA -0.743 61.343 62.100 -0.023 0.000 1.033 22 T CB 1.008 69.857 68.868 -0.031 0.000 0.995 22 T HN 0.505 nan 8.240 nan 0.000 0.536 23 D N 0.014 120.413 120.400 -0.002 0.000 2.149 23 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 23 D C 1.846 178.150 176.300 0.006 0.000 0.990 23 D CA 1.476 55.482 54.000 0.009 0.000 0.839 23 D CB -0.234 40.570 40.800 0.007 0.000 0.948 23 D HN 0.889 nan 8.370 nan 0.000 0.460 24 E N 0.347 120.541 120.200 -0.009 0.000 2.106 24 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 24 E C 1.933 178.515 176.600 -0.030 0.000 0.984 24 E CA 0.809 57.200 56.400 -0.015 0.000 0.806 24 E CB 0.146 29.834 29.700 -0.021 0.000 0.750 24 E HN 0.303 nan 8.360 nan 0.000 0.458 25 Q N 0.075 119.842 119.800 -0.055 0.000 2.083 25 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 25 Q C 2.302 178.241 176.000 -0.102 0.000 0.969 25 Q CA 1.248 56.986 55.803 -0.109 0.000 0.838 25 Q CB 0.014 28.656 28.738 -0.159 0.000 0.900 25 Q HN 0.371 nan 8.270 nan 0.000 0.436 26 I N 0.661 121.211 120.570 -0.033 0.000 2.163 26 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 26 I C 2.390 178.571 176.117 0.107 0.000 1.085 26 I CA 1.098 62.445 61.300 0.077 0.000 1.347 26 I CB -0.395 37.700 38.000 0.160 0.000 1.044 26 I HN 0.172 nan 8.210 nan 0.000 0.408 27 A N 0.584 123.443 122.820 0.064 0.000 1.978 27 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 27 A C 2.503 180.126 177.584 0.065 0.000 1.170 27 A CA 1.885 53.961 52.037 0.066 0.000 0.636 27 A CB -0.757 18.267 19.000 0.039 0.000 0.810 27 A HN 0.460 nan 8.150 nan 0.000 0.448 28 A N -1.219 121.619 122.820 0.030 0.000 1.929 28 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 28 A C 2.100 179.729 177.584 0.074 0.000 1.176 28 A CA 1.477 53.529 52.037 0.025 0.000 0.628 28 A CB -0.399 18.581 19.000 -0.034 0.000 0.816 28 A HN 0.471 nan 8.150 nan 0.000 0.444 29 Q N -0.104 119.737 119.800 0.068 0.000 2.084 29 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 29 Q C 2.315 178.503 176.000 0.313 0.000 0.978 29 Q CA 1.612 57.528 55.803 0.187 0.000 0.844 29 Q CB -0.879 27.944 28.738 0.142 0.000 0.898 29 Q HN 0.484 nan 8.270 nan 0.000 0.426 30 V N 1.999 122.063 119.914 0.250 0.000 2.343 30 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 30 V C 1.798 177.989 176.094 0.160 0.000 1.051 30 V CA 1.955 64.379 62.300 0.207 0.000 1.036 30 V CB -0.583 31.332 31.823 0.154 0.000 0.654 30 V HN 0.258 nan 8.190 nan 0.000 0.451 31 D N -0.918 119.563 120.400 0.136 0.000 2.123 31 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 31 D C 1.958 178.327 176.300 0.115 0.000 0.992 31 D CA 1.622 55.682 54.000 0.100 0.000 0.833 31 D CB -0.315 40.535 40.800 0.083 0.000 0.954 31 D HN 0.544 nan 8.370 nan 0.000 0.455 32 Y N 1.467 121.794 120.300 0.045 0.000 2.128 32 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 32 Y C 2.307 178.210 175.900 0.006 0.000 1.154 32 Y CA 1.117 59.239 58.100 0.037 0.000 1.149 32 Y CB -0.503 38.029 38.460 0.120 0.000 0.976 32 Y HN -0.087 nan 8.280 nan 0.000 0.505 33 I N -1.353 119.313 120.570 0.160 0.000 2.127 33 I HA -0.361 3.808 4.170 -0.000 0.000 0.241 33 I C 2.304 178.366 176.117 -0.091 0.000 1.075 33 I CA 1.566 62.947 61.300 0.135 0.000 1.334 33 I CB -0.714 37.442 38.000 0.260 0.000 1.040 33 I HN 0.051 nan 8.210 nan 0.000 0.405 34 V N 0.877 120.767 119.914 -0.039 0.000 2.295 34 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 34 V C 2.670 178.666 176.094 -0.163 0.000 1.049 34 V CA 1.975 64.236 62.300 -0.065 0.000 1.024 34 V CB -0.943 30.875 31.823 -0.009 0.000 0.648 34 V HN 0.518 nan 8.190 nan 0.000 0.447 35 A N -0.054 122.651 122.820 -0.192 0.000 2.024 35 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 35 A C 1.922 179.265 177.584 -0.402 0.000 1.164 35 A CA 1.872 53.769 52.037 -0.233 0.000 0.643 35 A CB -0.505 18.391 19.000 -0.173 0.000 0.806 35 A HN 0.627 nan 8.150 nan 0.000 0.451 36 N N -1.116 117.168 118.700 -0.693 0.000 2.280 36 N HA 0.115 4.855 4.740 -0.000 0.000 0.192 36 N C 1.041 176.033 175.510 -0.863 0.000 1.109 36 N CA 0.876 53.298 53.050 -1.047 0.000 0.855 36 N CB 0.407 37.580 38.487 -2.191 0.000 0.974 36 N HN 0.594 nan 8.380 nan 0.000 0.482 37 G N 0.716 109.228 108.800 -0.479 0.000 2.160 37 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.251 37 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.251 37 G C -0.226 174.652 174.900 -0.037 0.000 1.008 37 G CA -0.131 44.846 45.100 -0.205 0.000 0.724 37 G HN 0.201 nan 8.290 nan 0.000 0.514 38 W N -0.603 120.695 121.300 -0.003 0.000 2.253 38 W HA 0.686 5.346 4.660 -0.000 0.000 0.348 38 W C 0.737 177.281 176.519 0.041 0.000 1.229 38 W CA -1.662 55.698 57.345 0.025 0.000 1.335 38 W CB 0.261 29.720 29.460 -0.003 0.000 1.165 38 W HN 0.044 nan 8.180 nan 0.000 0.631 39 I N 4.393 125.158 120.570 0.326 0.000 2.297 39 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 39 I C -1.881 174.290 176.117 0.091 0.000 1.033 39 I CA -1.891 59.523 61.300 0.189 0.000 1.253 39 I CB 0.681 38.814 38.000 0.221 0.000 1.396 39 I HN -0.182 nan 8.210 nan 0.000 0.476 40 P HA 0.172 nan 4.420 nan 0.000 0.275 40 P C -0.781 176.499 177.300 -0.032 0.000 1.228 40 P CA -0.403 62.693 63.100 -0.007 0.000 0.786 40 P CB 1.299 33.018 31.700 0.033 0.000 0.927 41 C N 3.241 122.503 119.300 -0.064 0.000 3.170 41 C HA 0.629 5.089 4.460 -0.000 0.000 0.319 41 C C -1.465 173.542 174.990 0.028 0.000 1.260 41 C CA -0.517 58.514 59.018 0.021 0.000 1.374 41 C CB 0.543 28.346 27.740 0.105 0.000 1.739 41 C HN 0.467 nan 8.230 nan 0.000 0.479 42 L N 3.496 124.814 121.223 0.159 0.000 2.346 42 L HA 0.683 5.023 4.340 -0.000 0.000 0.274 42 L C -0.255 176.797 176.870 0.304 0.000 1.007 42 L CA -0.094 54.851 54.840 0.174 0.000 0.818 42 L CB 1.721 43.878 42.059 0.163 0.000 1.284 42 L HN 0.664 nan 8.230 nan 0.000 0.424 43 E N 2.518 122.890 120.200 0.286 0.000 2.317 43 E HA 0.598 4.948 4.350 -0.000 0.000 0.270 43 E C -1.573 175.343 176.600 0.527 0.000 0.885 43 E CA -0.667 55.960 56.400 0.379 0.000 0.760 43 E CB 2.849 32.723 29.700 0.291 0.000 1.227 43 E HN 0.375 nan 8.360 nan 0.000 0.434 44 F N -0.556 119.544 119.950 0.249 0.000 2.599 44 F HA 0.881 5.408 4.527 -0.000 0.000 0.311 44 F C -1.314 174.303 175.800 -0.304 0.000 1.076 44 F CA -1.170 56.831 58.000 0.001 0.000 0.937 44 F CB 1.445 40.360 39.000 -0.141 0.000 1.282 44 F HN 0.423 nan 8.300 nan 0.000 0.460 45 A N 1.106 123.554 122.820 -0.621 0.000 2.343 45 A HA 0.582 4.902 4.320 -0.000 0.000 0.308 45 A C 0.142 177.528 177.584 -0.329 0.000 1.092 45 A CA -0.106 51.444 52.037 -0.811 0.000 0.751 45 A CB 1.133 19.122 19.000 -1.685 0.000 1.203 45 A HN 1.135 nan 8.150 nan 0.000 0.452 46 T N -1.374 113.057 114.554 -0.205 0.000 3.054 46 T HA 0.260 4.610 4.350 -0.000 0.000 0.255 46 T C 0.162 174.848 174.700 -0.022 0.000 1.035 46 T CA 0.731 62.798 62.100 -0.055 0.000 0.941 46 T CB -0.021 68.857 68.868 0.017 0.000 1.026 46 T HN 0.464 nan 8.240 nan 0.000 0.533 47 D N 0.413 120.784 120.400 -0.048 0.000 3.535 47 D HA 0.274 4.914 4.640 -0.000 0.000 0.189 47 D C -0.536 175.796 176.300 0.054 0.000 1.133 47 D CA -0.542 53.471 54.000 0.021 0.000 1.280 47 D CB -0.118 40.700 40.800 0.029 0.000 1.013 47 D HN 0.240 nan 8.370 nan 0.000 0.328 48 H N -0.454 118.582 119.070 -0.056 0.000 2.899 48 H HA 0.405 4.961 4.556 -0.000 0.000 0.303 48 H C 1.075 176.284 175.328 -0.199 0.000 1.042 48 H CA 0.327 56.339 56.048 -0.061 0.000 1.479 48 H CB 1.050 30.753 29.762 -0.098 0.000 1.493 48 H HN 0.342 nan 8.280 nan 0.000 0.534 49 G N 4.292 112.614 108.800 -0.797 0.000 3.088 49 G HA2 0.065 4.025 3.960 -0.000 0.000 0.212 49 G HA3 0.065 4.025 3.960 -0.000 0.000 0.212 49 G C -0.540 173.799 174.900 -0.935 0.000 1.173 49 G CA -0.064 44.299 45.100 -1.228 0.000 0.779 49 G HN 0.346 nan 8.290 nan 0.000 0.540 50 F N -1.405 118.402 119.950 -0.238 0.000 2.593 50 F HA 0.513 5.040 4.527 -0.000 0.000 0.320 50 F C 0.199 176.221 175.800 0.369 0.000 1.060 50 F CA -1.406 56.578 58.000 -0.026 0.000 0.940 50 F CB 1.455 40.337 39.000 -0.197 0.000 1.268 50 F HN -0.287 nan 8.300 nan 0.000 0.475 51 V N 2.477 122.646 119.914 0.424 0.000 2.740 51 V HA 0.129 4.249 4.120 -0.000 0.000 0.303 51 V C -0.638 175.743 176.094 0.478 0.000 1.054 51 V CA 0.363 62.850 62.300 0.311 0.000 1.106 51 V CB 0.173 32.002 31.823 0.009 0.000 0.957 51 V HN 0.724 nan 8.190 nan 0.000 0.486 52 Y N 3.118 123.560 120.300 0.236 0.000 2.840 52 Y HA 0.788 5.338 4.550 -0.000 0.000 0.324 52 Y C -0.675 175.340 175.900 0.191 0.000 1.378 52 Y CA -2.034 56.172 58.100 0.177 0.000 1.077 52 Y CB 1.486 39.973 38.460 0.046 0.000 1.361 52 Y HN 0.349 nan 8.280 nan 0.000 0.459 53 R N 1.032 121.643 120.500 0.184 0.000 2.521 53 R HA 0.252 4.592 4.340 -0.000 0.000 0.295 53 R C -0.207 176.163 176.300 0.117 0.000 1.183 53 R CA -0.406 55.752 56.100 0.097 0.000 0.957 53 R CB 1.787 32.157 30.300 0.117 0.000 1.171 53 R HN 0.981 nan 8.270 nan 0.000 0.494 54 E N 0.906 121.132 120.200 0.044 0.000 2.152 54 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 54 E C 0.520 177.000 176.600 -0.200 0.000 0.934 54 E CA 0.554 56.894 56.400 -0.100 0.000 0.869 54 E CB 0.362 29.921 29.700 -0.236 0.000 0.842 54 E HN 0.651 nan 8.360 nan 0.000 0.472 55 H N -1.337 117.831 119.070 0.164 0.000 2.562 55 H HA 0.282 4.838 4.556 -0.000 0.000 0.267 55 H C 0.283 175.631 175.328 0.034 0.000 0.959 55 H CA 0.762 56.873 56.048 0.105 0.000 1.204 55 H CB 0.515 30.354 29.762 0.127 0.000 1.430 55 H HN 0.040 nan 8.280 nan 0.000 0.545 56 H N -1.022 117.981 119.070 -0.112 0.000 3.003 56 H HA 0.186 4.742 4.556 -0.000 0.000 0.327 56 H C -0.502 174.712 175.328 -0.190 0.000 1.353 56 H CA -0.519 55.310 56.048 -0.365 0.000 1.142 56 H CB 1.540 30.708 29.762 -0.991 0.000 1.864 56 H HN 0.073 nan 8.280 nan 0.000 0.529 57 N N 0.481 118.866 118.700 -0.525 0.000 2.143 57 N HA 0.000 4.740 4.740 -0.000 0.000 0.222 57 N C -0.152 175.231 175.510 -0.211 0.000 1.264 57 N CA 0.180 53.071 53.050 -0.265 0.000 0.897 57 N CB 1.066 39.411 38.487 -0.236 0.000 1.092 57 N HN 0.512 nan 8.380 nan 0.000 0.516 58 S N 1.308 116.880 115.700 -0.213 0.000 2.600 58 S HA 0.412 4.882 4.470 -0.000 0.000 0.265 58 S C -2.641 171.934 174.600 -0.041 0.000 1.325 58 S CA -0.950 57.201 58.200 -0.081 0.000 1.002 58 S CB 0.644 63.860 63.200 0.027 0.000 0.921 58 S HN -0.078 nan 8.310 nan 0.000 0.554 59 P HA 0.229 nan 4.420 nan 0.000 0.262 59 P C 1.023 178.306 177.300 -0.028 0.000 1.182 59 P CA 1.380 64.459 63.100 -0.035 0.000 0.761 59 P CB -0.071 31.627 31.700 -0.003 0.000 0.795 60 G N 1.581 110.337 108.800 -0.074 0.000 2.168 60 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 60 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 60 G C -0.228 174.617 174.900 -0.092 0.000 0.977 60 G CA -0.072 45.020 45.100 -0.014 0.000 0.659 60 G HN 0.587 nan 8.290 nan 0.000 0.533 61 Y N 0.430 120.513 120.300 -0.361 0.000 2.328 61 Y HA 0.667 5.217 4.550 -0.000 0.000 0.337 61 Y C -0.436 175.085 175.900 -0.632 0.000 1.008 61 Y CA -1.317 56.610 58.100 -0.289 0.000 1.129 61 Y CB 0.845 39.251 38.460 -0.091 0.000 1.185 61 Y HN 0.145 nan 8.280 nan 0.000 0.476 62 Y N 3.606 123.495 120.300 -0.685 0.000 2.504 62 Y HA 0.280 4.830 4.550 -0.000 0.000 0.344 62 Y C -0.473 175.016 175.900 -0.684 0.000 1.023 62 Y CA -1.422 56.402 58.100 -0.459 0.000 1.020 62 Y CB 1.470 39.778 38.460 -0.253 0.000 1.282 62 Y HN 0.557 nan 8.280 nan 0.000 0.454 63 D N 0.797 120.958 120.400 -0.397 0.000 2.329 63 D HA 0.407 5.046 4.640 -0.000 0.000 0.246 63 D C 1.002 177.049 176.300 -0.421 0.000 1.111 63 D CA 1.007 54.712 54.000 -0.492 0.000 0.941 63 D CB 1.619 41.979 40.800 -0.732 0.000 1.169 63 D HN 0.903 nan 8.370 nan 0.000 0.441 64 G N 0.960 109.695 108.800 -0.108 0.000 2.175 64 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 64 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 64 G C 1.145 176.152 174.900 0.177 0.000 0.982 64 G CA 0.259 45.499 45.100 0.233 0.000 0.641 64 G HN 0.499 nan 8.290 nan 0.000 0.527 65 R N -1.070 119.410 120.500 -0.034 0.000 2.090 65 R HA 0.100 4.440 4.340 -0.000 0.000 0.228 65 R C 0.477 176.665 176.300 -0.187 0.000 1.110 65 R CA 0.891 56.874 56.100 -0.195 0.000 0.973 65 R CB -0.053 30.034 30.300 -0.356 0.000 0.869 65 R HN 0.421 nan 8.270 nan 0.000 0.440 66 Y N -0.295 120.034 120.300 0.049 0.000 2.335 66 Y HA 0.035 4.585 4.550 -0.000 0.000 0.331 66 Y C 0.308 176.379 175.900 0.286 0.000 1.094 66 Y CA -0.689 57.462 58.100 0.084 0.000 1.253 66 Y CB 0.410 38.904 38.460 0.056 0.000 1.203 66 Y HN -0.049 nan 8.280 nan 0.000 0.508 67 W N 0.593 121.953 121.300 0.099 0.000 2.767 67 W HA 0.465 5.125 4.660 -0.000 0.000 0.375 67 W C -0.278 176.158 176.519 -0.139 0.000 1.461 67 W CA -1.427 55.891 57.345 -0.045 0.000 1.415 67 W CB 0.325 29.741 29.460 -0.074 0.000 1.581 67 W HN 0.165 nan 8.180 nan 0.000 0.672 68 T N 2.499 116.939 114.554 -0.190 0.000 2.806 68 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 68 T C 0.080 174.609 174.700 -0.284 0.000 0.966 68 T CA -0.539 61.306 62.100 -0.425 0.000 1.060 68 T CB 0.471 68.760 68.868 -0.966 0.000 0.927 68 T HN 0.243 nan 8.240 nan 0.000 0.485 69 M N 4.488 124.083 119.600 -0.008 0.000 2.200 69 M HA 0.202 4.682 4.480 -0.000 0.000 0.355 69 M C -0.437 176.097 176.300 0.389 0.000 1.283 69 M CA -0.510 54.904 55.300 0.190 0.000 1.124 69 M CB 0.547 33.231 32.600 0.142 0.000 1.625 69 M HN 0.726 nan 8.290 nan 0.000 0.463 70 W N 8.833 130.333 121.300 0.334 0.000 2.416 70 W HA 0.193 4.853 4.660 -0.000 0.000 0.318 70 W C -0.154 176.479 176.519 0.191 0.000 1.150 70 W CA -0.131 57.418 57.345 0.339 0.000 1.392 70 W CB 0.404 30.030 29.460 0.277 0.000 1.311 70 W HN 0.946 nan 8.180 nan 0.000 0.436 71 K N 1.802 122.008 120.400 -0.322 0.000 1.795 71 K HA -0.303 4.017 4.320 -0.000 0.000 0.138 71 K C -0.395 176.168 176.600 -0.062 0.000 1.027 71 K CA 1.549 57.653 56.287 -0.305 0.000 0.303 71 K CB -1.386 30.836 32.500 -0.463 0.000 0.699 71 K HN 0.530 nan 8.250 nan 0.000 0.789 72 L N 0.936 122.145 121.223 -0.022 0.000 2.376 72 L HA 0.475 4.815 4.340 -0.000 0.000 0.258 72 L C -2.491 174.363 176.870 -0.027 0.000 1.013 72 L CA -2.242 52.616 54.840 0.029 0.000 0.822 72 L CB 2.013 44.119 42.059 0.078 0.000 1.388 72 L HN 0.314 nan 8.230 nan 0.000 0.413 73 P HA 0.115 nan 4.420 nan 0.000 0.266 73 P C -0.742 176.207 177.300 -0.585 0.000 1.195 73 P CA 0.166 63.053 63.100 -0.354 0.000 0.768 73 P CB 0.317 31.669 31.700 -0.580 0.000 0.838 74 M N 2.755 122.165 119.600 -0.315 0.000 3.422 74 M HA 0.227 4.707 4.480 -0.000 0.000 0.248 74 M C -0.476 175.749 176.300 -0.125 0.000 1.433 74 M CA -0.184 55.028 55.300 -0.148 0.000 1.592 74 M CB -0.876 31.716 32.600 -0.014 0.000 1.078 74 M HN 0.142 nan 8.290 nan 0.000 0.578 75 F N 1.225 121.231 119.950 0.095 0.000 2.578 75 F HA 0.306 4.833 4.527 -0.000 0.000 0.376 75 F C 1.593 177.433 175.800 0.066 0.000 1.085 75 F CA 1.104 59.154 58.000 0.083 0.000 1.260 75 F CB 0.070 39.109 39.000 0.064 0.000 1.095 75 F HN 0.822 nan 8.300 nan 0.000 0.573 76 G N 1.009 109.953 108.800 0.240 0.000 2.179 76 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 76 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 76 G C 0.245 175.205 174.900 0.101 0.000 0.977 76 G CA -0.181 45.008 45.100 0.148 0.000 0.641 76 G HN 0.953 nan 8.290 nan 0.000 0.533 77 C N 1.261 120.617 119.300 0.094 0.000 2.627 77 C HA 0.721 5.180 4.460 -0.000 0.000 0.404 77 C C 1.580 176.602 174.990 0.054 0.000 1.340 77 C CA 0.025 59.083 59.018 0.067 0.000 1.758 77 C CB -0.284 27.491 27.740 0.059 0.000 2.501 77 C HN 0.480 nan 8.230 nan 0.000 0.588 78 R N 2.339 122.864 120.500 0.042 0.000 2.596 78 R HA 0.218 4.558 4.340 -0.000 0.000 0.369 78 R C -0.629 175.686 176.300 0.025 0.000 1.042 78 R CA -0.175 55.941 56.100 0.026 0.000 1.120 78 R CB 0.139 30.449 30.300 0.017 0.000 1.353 78 R HN 0.688 nan 8.270 nan 0.000 0.564 79 D N 1.129 121.549 120.400 0.034 0.000 2.460 79 D HA 0.159 4.799 4.640 -0.000 0.000 0.232 79 D C -1.620 174.703 176.300 0.039 0.000 1.079 79 D CA -2.419 51.601 54.000 0.033 0.000 0.864 79 D CB 1.729 42.549 40.800 0.034 0.000 1.048 79 D HN -0.113 nan 8.370 nan 0.000 0.523 80 P HA -0.187 nan 4.420 nan 0.000 0.216 80 P C 1.693 179.021 177.300 0.047 0.000 1.150 80 P CA 0.904 64.033 63.100 0.048 0.000 0.843 80 P CB 0.253 31.981 31.700 0.046 0.000 0.787 81 M N -0.573 119.051 119.600 0.039 0.000 2.159 81 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 81 M C 2.328 178.653 176.300 0.041 0.000 1.063 81 M CA 1.583 56.905 55.300 0.036 0.000 1.110 81 M CB -1.739 30.879 32.600 0.030 0.000 1.374 81 M HN 0.077 nan 8.290 nan 0.000 0.411 82 Q N -0.338 119.489 119.800 0.045 0.000 2.050 82 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 82 Q C 2.141 178.178 176.000 0.061 0.000 0.980 82 Q CA 1.519 57.353 55.803 0.053 0.000 0.840 82 Q CB 0.067 28.837 28.738 0.053 0.000 0.898 82 Q HN 0.338 nan 8.270 nan 0.000 0.424 83 V N 0.954 120.904 119.914 0.060 0.000 2.255 83 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 83 V C 2.240 178.365 176.094 0.052 0.000 1.051 83 V CA 1.699 64.036 62.300 0.062 0.000 1.018 83 V CB -0.620 31.241 31.823 0.064 0.000 0.641 83 V HN 0.381 nan 8.190 nan 0.000 0.445 84 L N -0.661 120.591 121.223 0.049 0.000 2.079 84 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 84 L C 2.820 179.704 176.870 0.024 0.000 1.081 84 L CA 1.699 56.561 54.840 0.038 0.000 0.752 84 L CB -0.569 41.513 42.059 0.039 0.000 0.896 84 L HN 0.235 nan 8.230 nan 0.000 0.433 85 R N -0.506 120.014 120.500 0.034 0.000 2.096 85 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 85 R C 2.189 178.514 176.300 0.042 0.000 1.127 85 R CA 0.932 57.053 56.100 0.034 0.000 0.968 85 R CB -0.151 30.176 30.300 0.045 0.000 0.861 85 R HN 0.315 nan 8.270 nan 0.000 0.440 86 E N 0.718 120.959 120.200 0.069 0.000 2.150 86 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 86 E C 1.993 178.556 176.600 -0.062 0.000 0.985 86 E CA 0.850 57.314 56.400 0.107 0.000 0.814 86 E CB -0.095 29.728 29.700 0.206 0.000 0.752 86 E HN 0.374 nan 8.360 nan 0.000 0.466 87 I N 0.338 120.869 120.570 -0.066 0.000 2.226 87 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 87 I C 2.334 178.349 176.117 -0.169 0.000 1.100 87 I CA 0.751 61.972 61.300 -0.132 0.000 1.374 87 I CB -0.245 37.718 38.000 -0.062 0.000 1.057 87 I HN -0.059 nan 8.210 nan 0.000 0.413 88 V N 0.926 120.778 119.914 -0.103 0.000 2.307 88 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 88 V C 2.725 178.734 176.094 -0.142 0.000 1.045 88 V CA 1.988 64.228 62.300 -0.099 0.000 1.024 88 V CB -1.051 30.744 31.823 -0.046 0.000 0.651 88 V HN 0.493 nan 8.190 nan 0.000 0.449 89 A N -0.922 121.833 122.820 -0.109 0.000 1.883 89 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 89 A C 2.445 179.795 177.584 -0.390 0.000 1.186 89 A CA 2.288 54.278 52.037 -0.078 0.000 0.624 89 A CB -1.284 17.812 19.000 0.161 0.000 0.822 89 A HN 0.617 nan 8.150 nan 0.000 0.444 90 C N -0.101 118.670 119.300 -0.881 0.000 2.432 90 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 90 C C 3.203 177.747 174.990 -0.743 0.000 1.249 90 C CA 2.359 60.410 59.018 -1.613 0.000 1.725 90 C CB -1.496 25.226 27.740 -1.696 0.000 2.028 90 C HN 0.749 nan 8.230 nan 0.000 0.477 91 T N -1.253 113.035 114.554 -0.444 0.000 2.915 91 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 91 T C 1.864 176.433 174.700 -0.218 0.000 1.071 91 T CA 1.740 63.685 62.100 -0.258 0.000 1.132 91 T CB -0.471 68.290 68.868 -0.178 0.000 0.878 91 T HN 0.726 nan 8.240 nan 0.000 0.479 92 K N 1.304 121.564 120.400 -0.234 0.000 2.062 92 K HA 0.176 4.496 4.320 -0.000 0.000 0.205 92 K C 2.590 179.056 176.600 -0.222 0.000 1.051 92 K CA 0.964 57.143 56.287 -0.179 0.000 0.941 92 K CB -0.451 31.972 32.500 -0.128 0.000 0.719 92 K HN 0.388 nan 8.250 nan 0.000 0.440 93 A N 0.062 122.701 122.820 -0.302 0.000 2.014 93 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 93 A C 0.483 177.575 177.584 -0.819 0.000 1.163 93 A CA 0.766 52.520 52.037 -0.470 0.000 0.652 93 A CB -0.023 18.778 19.000 -0.331 0.000 0.808 93 A HN 0.281 nan 8.150 nan 0.000 0.449 94 F N -0.526 119.263 119.950 -0.268 0.000 2.584 94 F HA 0.300 4.827 4.527 -0.000 0.000 0.328 94 F C -1.787 173.895 175.800 -0.197 0.000 1.407 94 F CA -1.639 56.220 58.000 -0.234 0.000 1.145 94 F CB 1.597 40.384 39.000 -0.355 0.000 1.440 94 F HN 0.063 nan 8.300 nan 0.000 0.580 95 P HA -0.116 nan 4.420 nan 0.000 0.230 95 P C 0.545 177.803 177.300 -0.071 0.000 1.158 95 P CA 1.294 64.347 63.100 -0.078 0.000 0.769 95 P CB 0.523 32.171 31.700 -0.086 0.000 0.807 96 D N -0.789 119.588 120.400 -0.038 0.000 2.431 96 D HA 0.228 4.868 4.640 -0.000 0.000 0.213 96 D C 0.419 176.643 176.300 -0.127 0.000 1.130 96 D CA -0.080 53.874 54.000 -0.077 0.000 0.834 96 D CB 0.850 41.626 40.800 -0.041 0.000 0.985 96 D HN 0.075 nan 8.370 nan 0.000 0.504 97 A N 0.212 122.981 122.820 -0.085 0.000 2.279 97 A HA 0.442 4.762 4.320 -0.000 0.000 0.303 97 A C -0.724 176.710 177.584 -0.250 0.000 1.108 97 A CA -0.406 51.560 52.037 -0.118 0.000 0.830 97 A CB 0.357 19.376 19.000 0.031 0.000 1.106 97 A HN 0.041 nan 8.150 nan 0.000 0.493 98 Y N 0.428 120.560 120.300 -0.279 0.000 2.526 98 Y HA 0.372 4.922 4.550 -0.000 0.000 0.330 98 Y C 0.361 176.151 175.900 -0.183 0.000 1.156 98 Y CA 0.548 58.453 58.100 -0.325 0.000 1.419 98 Y CB 0.640 38.739 38.460 -0.601 0.000 1.250 98 Y HN 0.304 nan 8.280 nan 0.000 0.540 99 V N 4.747 124.741 119.914 0.133 0.000 2.709 99 V HA 0.624 4.744 4.120 -0.000 0.000 0.308 99 V C -0.623 175.608 176.094 0.228 0.000 1.062 99 V CA -1.207 61.211 62.300 0.197 0.000 0.901 99 V CB 2.071 33.911 31.823 0.027 0.000 1.003 99 V HN 0.799 nan 8.190 nan 0.000 0.425 100 R N 3.514 124.159 120.500 0.241 0.000 2.686 100 R HA 0.827 5.167 4.340 -0.000 0.000 0.283 100 R C -1.807 174.417 176.300 -0.127 0.000 0.978 100 R CA -0.874 55.235 56.100 0.015 0.000 0.897 100 R CB 2.179 32.451 30.300 -0.047 0.000 1.192 100 R HN 0.547 nan 8.270 nan 0.000 0.457 101 L N 3.624 124.625 121.223 -0.370 0.000 2.275 101 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 101 L C -0.609 175.998 176.870 -0.437 0.000 1.046 101 L CA -0.389 54.209 54.840 -0.404 0.000 0.805 101 L CB 1.671 43.403 42.059 -0.544 0.000 1.193 101 L HN 0.654 nan 8.230 nan 0.000 0.426 102 V N 2.338 122.059 119.914 -0.322 0.000 3.046 102 V HA 1.068 5.187 4.120 -0.000 0.000 0.316 102 V C -0.435 175.407 176.094 -0.421 0.000 1.104 102 V CA -0.242 61.822 62.300 -0.395 0.000 1.006 102 V CB 1.365 32.897 31.823 -0.485 0.000 1.058 102 V HN 1.110 nan 8.190 nan 0.000 0.440 103 A N 1.426 123.950 122.820 -0.494 0.000 2.475 103 A HA 0.934 5.254 4.320 -0.000 0.000 0.301 103 A C -1.497 175.733 177.584 -0.590 0.000 1.059 103 A CA -0.464 51.331 52.037 -0.404 0.000 0.710 103 A CB 1.546 20.524 19.000 -0.037 0.000 1.288 103 A HN 0.816 nan 8.150 nan 0.000 0.408 104 F N 0.755 120.682 119.950 -0.039 0.000 2.508 104 F HA 0.513 5.040 4.527 -0.000 0.000 0.325 104 F C 0.035 175.805 175.800 -0.049 0.000 1.090 104 F CA -0.656 57.302 58.000 -0.069 0.000 0.945 104 F CB 2.030 41.033 39.000 0.004 0.000 1.156 104 F HN 0.545 nan 8.300 nan 0.000 0.463 105 D N 1.757 122.201 120.400 0.074 0.000 2.303 105 D HA 0.122 4.762 4.640 -0.000 0.000 0.236 105 D C 0.542 176.933 176.300 0.150 0.000 1.068 105 D CA -0.391 53.669 54.000 0.100 0.000 0.830 105 D CB 0.774 41.523 40.800 -0.085 0.000 1.109 105 D HN 0.549 nan 8.370 nan 0.000 0.496 106 N N 3.440 122.251 118.700 0.186 0.000 2.422 106 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 106 N C 0.783 176.348 175.510 0.092 0.000 1.080 106 N CA 0.482 53.609 53.050 0.129 0.000 0.893 106 N CB 0.225 38.798 38.487 0.143 0.000 0.973 106 N HN 0.346 nan 8.380 nan 0.000 0.456 107 Q N 1.302 121.166 119.800 0.106 0.000 2.020 107 Q HA 0.066 4.406 4.340 -0.000 0.000 0.198 107 Q C 1.448 177.483 176.000 0.059 0.000 0.974 107 Q CA 1.311 57.162 55.803 0.080 0.000 0.829 107 Q CB -0.209 28.586 28.738 0.096 0.000 0.894 107 Q HN 0.457 nan 8.270 nan 0.000 0.433 108 K N 0.758 121.194 120.400 0.059 0.000 2.432 108 K HA -0.020 4.300 4.320 -0.000 0.000 0.196 108 K C 0.177 176.792 176.600 0.025 0.000 1.038 108 K CA -0.031 56.277 56.287 0.035 0.000 0.986 108 K CB 0.127 32.642 32.500 0.024 0.000 0.782 108 K HN 0.191 nan 8.250 nan 0.000 0.485 109 Q N 0.842 120.663 119.800 0.035 0.000 2.448 109 Q HA -0.202 4.138 4.340 -0.000 0.000 0.356 109 Q C -1.586 174.427 176.000 0.022 0.000 1.430 109 Q CA 0.159 55.976 55.803 0.023 0.000 1.011 109 Q CB -0.912 27.828 28.738 0.004 0.000 1.203 109 Q HN 0.129 nan 8.270 nan 0.000 0.351 110 V N 1.280 121.224 119.914 0.050 0.000 3.147 110 V HA 0.312 4.432 4.120 -0.000 0.000 0.299 110 V C -1.058 175.115 176.094 0.132 0.000 1.302 110 V CA -0.567 61.768 62.300 0.059 0.000 1.015 110 V CB 2.202 34.023 31.823 -0.002 0.000 1.086 110 V HN 0.508 nan 8.190 nan 0.000 0.437 111 Q N 2.539 122.444 119.800 0.175 0.000 2.289 111 Q HA 0.248 4.588 4.340 -0.000 0.000 0.273 111 Q C 0.090 175.984 176.000 -0.176 0.000 1.029 111 Q CA 0.478 56.296 55.803 0.024 0.000 0.896 111 Q CB 1.006 29.727 28.738 -0.028 0.000 1.182 111 Q HN 0.749 nan 8.270 nan 0.000 0.385 112 I N 4.357 124.718 120.570 -0.349 0.000 4.139 112 I HA 0.177 4.347 4.170 -0.000 0.000 0.335 112 I C -0.496 175.369 176.117 -0.419 0.000 1.327 112 I CA 0.106 61.108 61.300 -0.497 0.000 1.112 112 I CB 0.622 38.022 38.000 -1.000 0.000 1.058 112 I HN 0.794 nan 8.210 nan 0.000 0.396 113 M N -1.408 118.009 119.600 -0.306 0.000 2.790 113 M HA 0.746 5.226 4.480 -0.000 0.000 0.272 113 M C -0.992 175.224 176.300 -0.140 0.000 1.168 113 M CA -0.421 54.797 55.300 -0.137 0.000 0.829 113 M CB 1.490 34.121 32.600 0.051 0.000 1.675 113 M HN -0.197 nan 8.290 nan 0.000 0.505 114 G N 1.414 110.187 108.800 -0.045 0.000 2.498 114 G HA2 0.628 4.588 3.960 -0.000 0.000 0.301 114 G HA3 0.628 4.588 3.960 -0.000 0.000 0.301 114 G C -2.039 172.891 174.900 0.051 0.000 1.577 114 G CA -0.523 44.508 45.100 -0.114 0.000 0.868 114 G HN 1.691 nan 8.290 nan 0.000 0.599 115 F N -0.122 119.801 119.950 -0.045 0.000 2.678 115 F HA 0.765 5.292 4.527 -0.000 0.000 0.308 115 F C -1.222 174.609 175.800 0.052 0.000 1.118 115 F CA -1.643 56.371 58.000 0.024 0.000 0.959 115 F CB 1.248 40.355 39.000 0.179 0.000 1.305 115 F HN 0.537 nan 8.300 nan 0.000 0.443 116 L N 2.598 123.947 121.223 0.210 0.000 2.453 116 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 116 L C 0.784 177.748 176.870 0.158 0.000 1.182 116 L CA 0.259 55.167 54.840 0.114 0.000 0.858 116 L CB 1.508 43.599 42.059 0.054 0.000 1.120 116 L HN 0.794 nan 8.230 nan 0.000 0.474 117 V N 0.840 120.787 119.914 0.054 0.000 3.635 117 V HA 0.335 4.455 4.120 -0.000 0.000 0.266 117 V C 0.205 176.307 176.094 0.015 0.000 1.316 117 V CA 0.139 62.478 62.300 0.066 0.000 1.060 117 V CB -0.273 31.558 31.823 0.014 0.000 0.820 117 V HN 0.842 nan 8.190 nan 0.000 0.447 118 Q N 1.534 121.322 119.800 -0.020 0.000 2.353 118 Q HA 0.551 4.891 4.340 -0.000 0.000 0.275 118 Q C -1.113 174.804 176.000 -0.139 0.000 1.029 118 Q CA -0.806 54.953 55.803 -0.074 0.000 0.848 118 Q CB 2.687 31.373 28.738 -0.087 0.000 1.390 118 Q HN 0.678 nan 8.270 nan 0.000 0.401 119 R N 1.906 122.280 120.500 -0.209 0.000 2.854 119 R HA 0.746 5.086 4.340 -0.000 0.000 0.271 119 R C -2.697 173.355 176.300 -0.415 0.000 0.996 119 R CA -1.859 53.998 56.100 -0.404 0.000 0.961 119 R CB 1.236 31.344 30.300 -0.320 0.000 1.182 119 R HN 0.322 nan 8.270 nan 0.000 0.479 120 P HA 0.048 nan 4.420 nan 0.000 0.268 120 P C -0.820 176.355 177.300 -0.210 0.000 1.208 120 P CA -0.151 62.720 63.100 -0.381 0.000 0.777 120 P CB 0.526 31.962 31.700 -0.439 0.000 0.875 128 P HA -0.030 nan 4.420 nan 0.000 0.264 128 P C 0.511 177.786 177.300 -0.043 0.000 1.173 128 P CA 0.541 63.624 63.100 -0.028 0.000 0.761 128 P CB 0.511 32.194 31.700 -0.028 0.000 0.794 129 A N 3.149 125.960 122.820 -0.016 0.000 2.139 129 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 129 A C 1.561 179.141 177.584 -0.006 0.000 1.159 129 A CA 1.903 53.939 52.037 -0.001 0.000 0.662 129 A CB -0.784 18.232 19.000 0.026 0.000 0.796 129 A HN 0.781 nan 8.150 nan 0.000 0.463 130 N N -2.141 116.544 118.700 -0.025 0.000 2.227 130 N HA 0.035 4.775 4.740 -0.000 0.000 0.196 130 N C 0.729 176.204 175.510 -0.058 0.000 1.142 130 N CA 0.039 53.076 53.050 -0.021 0.000 0.887 130 N CB 0.001 38.485 38.487 -0.005 0.000 1.022 130 N HN 0.280 nan 8.380 nan 0.000 0.500 131 K N 0.949 121.295 120.400 -0.089 0.000 2.437 131 K HA 0.235 4.555 4.320 -0.000 0.000 0.198 131 K C 1.068 177.544 176.600 -0.207 0.000 1.024 131 K CA -0.193 56.026 56.287 -0.114 0.000 1.148 131 K CB 0.454 32.902 32.500 -0.088 0.000 0.860 131 K HN 0.225 nan 8.250 nan 0.000 0.515 132 R N 0.580 120.898 120.500 -0.304 0.000 2.236 132 R HA 0.002 4.342 4.340 -0.000 0.000 0.208 132 R C 0.627 176.514 176.300 -0.687 0.000 1.036 132 R CA 0.470 56.181 56.100 -0.648 0.000 1.001 132 R CB 0.239 29.991 30.300 -0.914 0.000 0.896 132 R HN 0.043 nan 8.270 nan 0.000 0.464 133 S N -0.206 115.319 115.700 -0.292 0.000 2.568 133 S HA 0.646 5.116 4.470 -0.000 0.000 0.293 133 S C -0.180 174.386 174.600 -0.057 0.000 1.089 133 S CA -0.923 57.218 58.200 -0.098 0.000 0.945 133 S CB 2.344 65.596 63.200 0.087 0.000 1.077 133 S HN 0.011 nan 8.310 nan 0.000 0.485 134 V N 0.000 119.903 119.914 -0.019 0.000 2.409 134 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 134 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 134 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556