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 2cyh_1_A 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 0.000 176.120 176.094 0.043 0.000 1.182 2 V CA 0.000 62.320 62.300 0.033 0.000 1.235 2 V CB 0.000 31.843 31.823 0.033 0.000 1.184 3 N N 2.884 121.617 118.700 0.055 0.000 2.483 3 N HA 0.305 nan 4.740 nan 0.000 0.264 3 N C -2.055 173.482 175.510 0.045 0.000 1.197 3 N CA -1.125 51.965 53.050 0.067 0.000 0.927 3 N CB 0.380 38.929 38.487 0.104 0.000 1.065 3 N HN 0.065 8.480 8.380 0.058 0.000 0.461 4 P HA -0.022 nan 4.420 nan 0.000 0.272 4 P C -1.291 176.031 177.300 0.036 0.000 1.223 4 P CA -0.396 62.729 63.100 0.042 0.000 0.784 4 P CB 0.841 32.572 31.700 0.052 0.000 0.923 5 T N 1.286 115.872 114.554 0.053 0.000 2.807 5 T HA 0.559 nan 4.350 nan 0.000 0.279 5 T C -1.217 173.554 174.700 0.119 0.000 0.993 5 T CA -0.448 61.690 62.100 0.063 0.000 0.970 5 T CB 1.753 70.650 68.868 0.048 0.000 0.950 5 T HN -0.165 7.968 8.240 0.059 0.142 0.441 6 V N 0.281 120.290 119.914 0.159 0.000 2.960 6 V HA 1.210 nan 4.120 nan 0.000 0.315 6 V C -2.237 173.988 176.094 0.219 0.000 1.087 6 V CA -3.573 58.837 62.300 0.184 0.000 0.982 6 V CB 2.908 34.830 31.823 0.166 0.000 1.039 6 V HN 0.464 8.751 8.190 0.163 0.000 0.437 7 F N -2.327 117.710 119.950 0.146 0.000 2.593 7 F HA 1.035 nan 4.527 nan 0.000 0.320 7 F C -2.385 173.647 175.800 0.388 0.000 1.060 7 F CA -3.490 54.579 58.000 0.116 0.000 0.940 7 F CB 3.427 42.467 39.000 0.066 0.000 1.268 7 F HN 0.423 8.640 8.300 -0.138 0.000 0.475 8 F N -1.112 118.945 119.950 0.178 0.000 2.529 8 F HA 0.507 nan 4.527 nan 0.000 0.320 8 F C -1.458 174.509 175.800 0.279 0.000 1.118 8 F CA -3.031 55.063 58.000 0.157 0.000 0.915 8 F CB 2.966 42.145 39.000 0.298 0.000 1.161 8 F HN 0.662 9.187 8.300 0.375 0.000 0.445 9 D N 3.889 124.554 120.400 0.441 0.000 2.329 9 D HA 0.575 nan 4.640 nan 0.000 0.232 9 D C -1.252 175.179 176.300 0.218 0.000 1.088 9 D CA -0.237 53.953 54.000 0.317 0.000 0.835 9 D CB 1.736 42.715 40.800 0.298 0.000 1.078 9 D HN 0.719 9.193 8.370 0.342 0.102 0.495 10 I N 2.971 123.650 120.570 0.182 0.000 2.428 10 I HA 0.634 nan 4.170 nan 0.000 0.296 10 I C -1.702 174.463 176.117 0.080 0.000 0.985 10 I CA -2.053 59.330 61.300 0.138 0.000 1.260 10 I CB 1.077 39.145 38.000 0.113 0.000 1.389 10 I HN 0.796 9.110 8.210 0.173 0.000 0.484 11 A N 6.078 128.931 122.820 0.055 0.000 2.401 11 A HA 0.760 nan 4.320 nan 0.000 0.310 11 A C -2.219 175.343 177.584 -0.036 0.000 1.075 11 A CA -1.658 50.387 52.037 0.014 0.000 0.746 11 A CB 3.526 22.537 19.000 0.018 0.000 1.277 11 A HN 0.766 8.959 8.150 0.072 0.000 0.425 12 V N 1.590 121.448 119.914 -0.094 0.000 2.376 12 V HA 0.353 nan 4.120 nan 0.000 0.287 12 V C -0.673 175.326 176.094 -0.159 0.000 1.015 12 V CA -1.153 61.015 62.300 -0.221 0.000 0.834 12 V CB 0.685 32.277 31.823 -0.385 0.000 1.001 12 V HN 0.611 8.657 8.190 -0.067 0.104 0.428 13 D N 9.252 129.574 120.400 -0.129 0.000 2.708 13 D HA -0.385 nan 4.640 nan 0.000 0.236 13 D C 0.260 176.532 176.300 -0.047 0.000 1.146 13 D CA 1.402 55.355 54.000 -0.078 0.000 0.662 13 D CB -1.351 39.400 40.800 -0.082 0.000 1.059 13 D HN 0.993 9.283 8.370 -0.133 0.000 0.428 14 G N -4.814 103.965 108.800 -0.035 0.000 2.320 14 G HA2 -0.548 nan 3.960 nan 0.000 0.242 14 G HA3 -0.548 nan 3.960 nan 0.000 0.242 14 G C -0.089 174.804 174.900 -0.012 0.000 1.033 14 G CA 0.138 45.227 45.100 -0.017 0.000 0.620 14 G HN 0.270 8.538 8.290 -0.036 0.000 0.517 15 E N 3.118 123.305 120.200 -0.022 0.000 2.290 15 E HA 0.329 nan 4.350 nan 0.000 0.277 15 E C -2.084 174.515 176.600 -0.002 0.000 1.035 15 E CA -2.810 53.584 56.400 -0.010 0.000 0.873 15 E CB -0.108 29.585 29.700 -0.011 0.000 1.029 15 E HN -0.458 7.796 8.360 -0.036 0.084 0.419 16 P HA -0.081 nan 4.420 nan 0.000 0.264 16 P C -1.552 175.765 177.300 0.028 0.000 1.193 16 P CA 0.862 63.977 63.100 0.025 0.000 0.763 16 P CB 0.394 32.110 31.700 0.027 0.000 0.810 17 L N 5.031 126.277 121.223 0.037 0.000 2.347 17 L HA 0.414 nan 4.340 nan 0.000 0.196 17 L C -0.273 176.625 176.870 0.048 0.000 1.072 17 L CA -0.236 54.632 54.840 0.047 0.000 0.817 17 L CB 1.616 43.707 42.059 0.053 0.000 1.029 17 L HN 0.612 8.868 8.230 0.043 0.000 0.478 18 G N -3.815 105.018 108.800 0.055 0.000 2.327 18 G HA2 -0.096 nan 3.960 nan 0.000 0.291 18 G HA3 -0.096 nan 3.960 nan 0.000 0.291 18 G C -3.439 171.507 174.900 0.077 0.000 1.290 18 G CA -0.247 44.883 45.100 0.050 0.000 0.857 18 G HN -0.934 7.396 8.290 0.067 0.000 0.520 19 R N -0.738 119.798 120.500 0.061 0.000 2.514 19 R HA 0.864 nan 4.340 nan 0.000 0.301 19 R C -1.202 175.111 176.300 0.021 0.000 0.962 19 R CA -1.012 55.143 56.100 0.093 0.000 0.882 19 R CB 2.208 32.546 30.300 0.064 0.000 1.143 19 R HN 0.115 8.403 8.270 0.030 0.000 0.452 20 V N 6.696 126.611 119.914 0.002 0.000 2.495 20 V HA 0.512 nan 4.120 nan 0.000 0.298 20 V C -1.587 174.249 176.094 -0.429 0.000 1.031 20 V CA -1.402 60.749 62.300 -0.249 0.000 0.871 20 V CB 2.224 33.853 31.823 -0.323 0.000 0.988 20 V HN 0.741 9.007 8.190 0.127 0.000 0.432 21 S N 3.593 118.988 115.700 -0.507 0.000 2.607 21 S HA 1.007 nan 4.470 nan 0.000 0.303 21 S C -1.063 173.088 174.600 -0.749 0.000 1.086 21 S CA -2.312 55.621 58.200 -0.445 0.000 0.995 21 S CB 2.634 65.751 63.200 -0.138 0.000 1.084 21 S HN 0.455 8.504 8.310 -0.434 0.000 0.507 22 F N -1.323 118.534 119.950 -0.154 0.000 2.556 22 F HA 0.545 nan 4.527 nan 0.000 0.314 22 F C -1.454 174.205 175.800 -0.235 0.000 1.106 22 F CA -1.144 56.704 58.000 -0.254 0.000 0.911 22 F CB 3.894 42.666 39.000 -0.380 0.000 1.190 22 F HN 0.875 9.135 8.300 -0.065 0.000 0.448 23 E N 2.541 122.661 120.200 -0.135 0.000 2.259 23 E HA 0.541 nan 4.350 nan 0.000 0.281 23 E C -1.368 174.942 176.600 -0.484 0.000 1.027 23 E CA -1.205 55.065 56.400 -0.216 0.000 0.838 23 E CB 2.078 31.669 29.700 -0.181 0.000 1.066 23 E HN 0.583 8.844 8.360 -0.164 0.000 0.401 24 L N 5.190 126.213 121.223 -0.333 0.000 2.296 24 L HA 0.410 nan 4.340 nan 0.000 0.286 24 L C 0.085 176.814 176.870 -0.236 0.000 1.023 24 L CA -1.580 53.046 54.840 -0.358 0.000 0.812 24 L CB 1.512 43.538 42.059 -0.055 0.000 1.223 24 L HN 0.468 8.602 8.230 -0.159 0.000 0.421 25 F N 3.659 123.619 119.950 0.016 0.000 2.659 25 F HA 0.117 nan 4.527 nan 0.000 0.360 25 F C -0.068 175.760 175.800 0.047 0.000 1.218 25 F CA -2.319 55.693 58.000 0.019 0.000 1.317 25 F CB -2.866 36.130 39.000 -0.005 0.000 1.697 25 F HN 0.938 8.980 8.300 -0.430 0.000 0.637 26 A N 3.983 126.912 122.820 0.181 0.000 2.019 26 A HA -0.324 nan 4.320 nan 0.000 0.219 26 A C 0.817 178.468 177.584 0.111 0.000 1.164 26 A CA 2.676 54.789 52.037 0.127 0.000 0.644 26 A CB -0.688 18.366 19.000 0.090 0.000 0.805 26 A HN 0.076 8.340 8.150 0.149 -0.025 0.449 27 D N -1.923 118.549 120.400 0.120 0.000 2.117 27 D HA -0.197 nan 4.640 nan 0.000 0.197 27 D C 1.458 177.798 176.300 0.066 0.000 0.987 27 D CA 1.908 55.956 54.000 0.080 0.000 0.829 27 D CB -0.372 40.471 40.800 0.071 0.000 0.961 27 D HN -0.301 8.378 8.370 0.153 -0.218 0.460 28 K N -3.069 117.385 120.400 0.089 0.000 2.202 28 K HA 0.120 nan 4.320 nan 0.000 0.201 28 K C 0.406 177.049 176.600 0.072 0.000 1.051 28 K CA 1.179 57.499 56.287 0.055 0.000 0.977 28 K CB 2.475 34.981 32.500 0.011 0.000 0.792 28 K HN -0.639 7.603 8.250 0.148 0.097 0.469 29 V N -4.313 115.673 119.914 0.120 0.000 2.468 29 V HA 0.581 nan 4.120 nan 0.000 0.256 29 V C -2.222 173.934 176.094 0.102 0.000 0.998 29 V CA -3.655 58.709 62.300 0.105 0.000 1.114 29 V CB -1.633 30.281 31.823 0.151 0.000 1.378 29 V HN 0.079 8.368 8.190 0.165 0.000 0.573 30 P HA -0.266 nan 4.420 nan 0.000 0.216 30 P C 1.271 178.606 177.300 0.058 0.000 1.153 30 P CA 3.158 66.296 63.100 0.063 0.000 0.858 30 P CB 0.163 31.887 31.700 0.040 0.000 0.789 31 K N -2.411 118.008 120.400 0.033 0.000 2.057 31 K HA -0.250 nan 4.320 nan 0.000 0.206 31 K C 2.599 179.244 176.600 0.075 0.000 1.050 31 K CA 3.513 59.802 56.287 0.004 0.000 0.935 31 K CB 0.052 32.475 32.500 -0.128 0.000 0.715 31 K HN -0.155 8.564 8.250 0.025 -0.453 0.439 32 T N 1.720 116.343 114.554 0.115 0.000 2.777 32 T HA -0.213 nan 4.350 nan 0.000 0.266 32 T C 1.703 176.366 174.700 -0.061 0.000 1.040 32 T CA 4.488 66.647 62.100 0.098 0.000 1.141 32 T CB -0.421 68.467 68.868 0.034 0.000 0.868 32 T HN -0.022 8.648 8.240 0.108 -0.364 0.444 33 A N 0.895 123.746 122.820 0.051 0.000 1.902 33 A HA -0.256 nan 4.320 nan 0.000 0.217 33 A C 1.627 179.280 177.584 0.114 0.000 1.181 33 A CA 3.294 55.413 52.037 0.137 0.000 0.623 33 A CB -0.793 18.304 19.000 0.161 0.000 0.818 33 A HN 0.214 8.420 8.150 0.093 0.000 0.443 34 E N -1.465 118.779 120.200 0.072 0.000 2.106 34 E HA -0.346 nan 4.350 nan 0.000 0.192 34 E C 1.957 178.532 176.600 -0.042 0.000 0.984 34 E CA 2.437 58.857 56.400 0.032 0.000 0.806 34 E CB -0.268 29.461 29.700 0.048 0.000 0.750 34 E HN -0.133 8.273 8.360 0.077 0.000 0.458 35 N N 0.015 118.671 118.700 -0.072 0.000 2.069 35 N HA -0.308 nan 4.740 nan 0.000 0.191 35 N C 1.871 177.339 175.510 -0.070 0.000 1.031 35 N CA 3.244 56.169 53.050 -0.208 0.000 0.852 35 N CB -0.073 38.289 38.487 -0.207 0.000 1.018 35 N HN -0.592 7.788 8.380 -0.001 0.000 0.423 36 F N 0.954 120.846 119.950 -0.097 0.000 2.134 36 F HA -0.332 nan 4.527 nan 0.000 0.299 36 F C 1.714 177.519 175.800 0.008 0.000 1.097 36 F CA 3.665 61.685 58.000 0.033 0.000 1.264 36 F CB 0.316 39.385 39.000 0.115 0.000 1.001 36 F HN -0.503 7.885 8.300 0.147 0.000 0.479 37 R N -0.307 120.292 120.500 0.165 0.000 2.083 37 R HA -0.507 nan 4.340 nan 0.000 0.237 37 R C 2.039 178.272 176.300 -0.111 0.000 1.137 37 R CA 3.651 59.782 56.100 0.050 0.000 0.951 37 R CB -0.098 30.235 30.300 0.055 0.000 0.851 37 R HN 0.269 8.665 8.270 0.210 0.000 0.434 38 A N -1.234 121.480 122.820 -0.177 0.000 1.930 38 A HA -0.183 nan 4.320 nan 0.000 0.217 38 A C 2.427 179.758 177.584 -0.422 0.000 1.175 38 A CA 2.893 54.761 52.037 -0.283 0.000 0.627 38 A CB -0.672 18.135 19.000 -0.323 0.000 0.815 38 A HN 0.105 8.171 8.150 -0.140 0.000 0.443 39 L N -3.214 117.704 121.223 -0.508 0.000 2.217 39 L HA -0.360 nan 4.340 nan 0.000 0.211 39 L C 2.166 178.620 176.870 -0.693 0.000 1.107 39 L CA 2.660 57.026 54.840 -0.789 0.000 0.783 39 L CB -0.394 40.983 42.059 -1.136 0.000 0.919 39 L HN 0.226 8.132 8.230 -0.414 0.075 0.442 40 S N -0.163 115.292 115.700 -0.409 0.000 2.414 40 S HA -0.157 nan 4.470 nan 0.000 0.227 40 S C 1.556 176.034 174.600 -0.204 0.000 1.022 40 S CA 3.731 61.821 58.200 -0.183 0.000 0.958 40 S CB -0.014 63.121 63.200 -0.109 0.000 0.797 40 S HN 0.006 7.976 8.310 -0.386 0.109 0.493 41 T N -5.667 108.757 114.554 -0.217 0.000 3.054 41 T HA 0.182 nan 4.350 nan 0.000 0.259 41 T C 1.661 176.231 174.700 -0.217 0.000 1.092 41 T CA 0.197 62.193 62.100 -0.175 0.000 1.121 41 T CB 0.444 69.230 68.868 -0.137 0.000 0.912 41 T HN -0.448 7.651 8.240 -0.235 0.000 0.489 42 G N 3.654 112.262 108.800 -0.319 0.000 2.148 42 G HA2 -0.390 nan 3.960 nan 0.000 0.254 42 G HA3 -0.390 nan 3.960 nan 0.000 0.254 42 G C 0.603 175.305 174.900 -0.331 0.000 0.981 42 G CA 0.399 45.282 45.100 -0.363 0.000 0.670 42 G HN 0.029 8.097 8.290 -0.371 0.000 0.528 43 E N 0.125 120.147 120.200 -0.297 0.000 2.265 43 E HA -0.218 nan 4.350 nan 0.000 0.196 43 E C 0.771 177.208 176.600 -0.272 0.000 0.996 43 E CA 2.078 58.337 56.400 -0.236 0.000 0.832 43 E CB -0.369 29.218 29.700 -0.187 0.000 0.756 43 E HN -0.256 7.883 8.360 -0.289 0.047 0.491 44 K N -2.629 117.515 120.400 -0.426 0.000 2.417 44 K HA 0.081 nan 4.320 nan 0.000 0.196 44 K C 0.278 176.674 176.600 -0.341 0.000 1.023 44 K CA -1.020 55.022 56.287 -0.408 0.000 1.122 44 K CB -0.637 31.508 32.500 -0.592 0.000 0.850 44 K HN -0.298 7.583 8.250 -0.560 0.032 0.521 45 G N -0.348 108.271 108.800 -0.303 0.000 2.176 45 G HA2 -0.381 nan 3.960 nan 0.000 0.232 45 G HA3 -0.381 nan 3.960 nan 0.000 0.232 45 G C -1.388 173.506 174.900 -0.009 0.000 0.986 45 G CA 0.373 45.413 45.100 -0.100 0.000 0.643 45 G HN 0.105 8.008 8.290 -0.340 0.183 0.522 46 F N -4.895 114.909 119.950 -0.243 0.000 2.741 46 F HA 0.464 nan 4.527 nan 0.000 0.313 46 F C -2.170 173.250 175.800 -0.634 0.000 1.153 46 F CA -2.685 55.090 58.000 -0.375 0.000 0.931 46 F CB 1.635 40.468 39.000 -0.279 0.000 1.335 46 F HN -0.749 6.993 8.300 -0.856 0.045 0.460 47 G N -1.924 106.347 108.800 -0.882 0.000 2.344 47 G HA2 -0.123 nan 3.960 nan 0.000 0.282 47 G HA3 -0.123 nan 3.960 nan 0.000 0.282 47 G C -1.584 172.807 174.900 -0.849 0.000 1.281 47 G CA 0.160 44.627 45.100 -1.055 0.000 0.877 47 G HN -0.527 7.219 8.290 -0.906 0.000 0.494 48 Y N -1.972 118.067 120.300 -0.435 0.000 2.517 48 Y HA -0.101 nan 4.550 nan 0.000 0.281 48 Y C 0.676 176.421 175.900 -0.258 0.000 1.125 48 Y CA -0.158 57.772 58.100 -0.284 0.000 1.283 48 Y CB 0.956 39.209 38.460 -0.345 0.000 1.042 48 Y HN 0.150 8.118 8.280 -0.519 0.000 0.547 49 K N 0.487 120.821 120.400 -0.109 0.000 2.447 49 K HA -0.325 nan 4.320 nan 0.000 0.281 49 K C 0.896 177.468 176.600 -0.046 0.000 1.031 49 K CA 1.924 58.155 56.287 -0.094 0.000 1.019 49 K CB -0.324 32.120 32.500 -0.094 0.000 0.918 49 K HN -0.482 7.666 8.250 -0.170 0.000 0.476 50 G N 5.888 114.670 108.800 -0.030 0.000 2.217 50 G HA2 -0.280 nan 3.960 nan 0.000 0.246 50 G HA3 -0.280 nan 3.960 nan 0.000 0.246 50 G C -0.115 174.801 174.900 0.027 0.000 0.990 50 G CA -0.098 45.001 45.100 -0.002 0.000 0.627 50 G HN 0.687 8.947 8.290 -0.050 0.000 0.522 51 S N 1.312 117.043 115.700 0.052 0.000 2.634 51 S HA 0.240 nan 4.470 nan 0.000 0.261 51 S C -0.602 174.033 174.600 0.058 0.000 1.271 51 S CA -0.266 58.004 58.200 0.115 0.000 0.985 51 S CB 2.004 65.332 63.200 0.213 0.000 0.968 51 S HN -0.141 8.119 8.310 0.025 0.066 0.568 52 C N -3.699 115.652 119.300 0.083 0.000 2.630 52 C HA 0.966 nan 4.460 nan 0.000 0.346 52 C C -0.832 174.156 174.990 -0.003 0.000 1.245 52 C CA -3.081 55.995 59.018 0.097 0.000 1.804 52 C CB 3.566 31.385 27.740 0.133 0.000 2.279 52 C HN 0.237 8.549 8.230 0.138 0.000 0.498 53 F N 0.953 120.942 119.950 0.066 0.000 2.390 53 F HA 0.206 nan 4.527 nan 0.000 0.361 53 F C 0.364 176.154 175.800 -0.016 0.000 1.124 53 F CA -0.259 57.741 58.000 0.000 0.000 1.149 53 F CB 0.142 39.152 39.000 0.016 0.000 1.160 53 F HN 0.060 8.617 8.300 0.428 0.000 0.501 54 H N 2.608 121.714 119.070 0.060 0.000 2.562 54 H HA 0.084 nan 4.556 nan 0.000 0.267 54 H C -0.425 174.946 175.328 0.071 0.000 0.959 54 H CA -0.016 56.068 56.048 0.060 0.000 1.204 54 H CB 1.272 31.041 29.762 0.010 0.000 1.430 54 H HN -0.109 7.973 8.280 -0.330 0.000 0.545 55 R N -0.493 119.774 120.500 -0.389 0.000 2.518 55 R HA 0.328 nan 4.340 nan 0.000 0.296 55 R C -2.752 173.492 176.300 -0.093 0.000 1.080 55 R CA -0.345 55.642 56.100 -0.188 0.000 0.922 55 R CB 2.519 32.670 30.300 -0.248 0.000 1.184 55 R HN -0.813 7.175 8.270 -0.469 0.000 0.445 56 I N 7.517 128.090 120.570 0.005 0.000 2.447 56 I HA 0.602 nan 4.170 nan 0.000 0.287 56 I C -1.947 174.199 176.117 0.049 0.000 1.023 56 I CA -0.810 60.510 61.300 0.034 0.000 1.083 56 I CB 3.583 41.629 38.000 0.076 0.000 1.245 56 I HN 0.572 8.700 8.210 0.028 0.099 0.434 57 I N 6.761 127.362 120.570 0.051 0.000 2.382 57 I HA 0.409 nan 4.170 nan 0.000 0.285 57 I C -2.428 173.771 176.117 0.137 0.000 1.007 57 I CA -3.432 57.938 61.300 0.116 0.000 1.142 57 I CB 2.322 40.452 38.000 0.217 0.000 1.289 57 I HN 0.780 8.997 8.210 0.011 0.000 0.453 58 P HA -0.158 nan 4.420 nan 0.000 0.265 58 P C -0.253 177.125 177.300 0.130 0.000 1.193 58 P CA 1.012 64.166 63.100 0.089 0.000 0.765 58 P CB -0.257 31.473 31.700 0.049 0.000 0.823 59 G N 2.787 111.665 108.800 0.131 0.000 2.179 59 G HA2 -0.413 nan 3.960 nan 0.000 0.260 59 G HA3 -0.413 nan 3.960 nan 0.000 0.260 59 G C -1.074 173.993 174.900 0.278 0.000 0.977 59 G CA 0.602 45.797 45.100 0.159 0.000 0.641 59 G HN 0.589 9.296 8.290 0.103 -0.356 0.533 60 F N 1.292 121.298 119.950 0.092 0.000 2.282 60 F HA 0.551 nan 4.527 nan 0.000 0.255 60 F C -2.272 173.593 175.800 0.108 0.000 0.959 60 F CA -0.252 57.820 58.000 0.120 0.000 1.170 60 F CB 2.267 41.340 39.000 0.121 0.000 1.376 60 F HN -0.305 8.095 8.300 0.284 0.070 0.709 61 M N -7.585 111.919 119.600 -0.160 0.000 2.790 61 M HA 0.349 nan 4.480 nan 0.000 0.272 61 M C -2.807 173.447 176.300 -0.076 0.000 1.168 61 M CA -0.774 54.418 55.300 -0.179 0.000 0.829 61 M CB 3.029 35.372 32.600 -0.428 0.000 1.675 61 M HN -0.244 8.020 8.290 -0.044 0.000 0.505 62 C N 0.253 119.591 119.300 0.064 0.000 2.322 62 C HA 0.745 nan 4.460 nan 0.000 0.324 62 C C -1.442 173.700 174.990 0.253 0.000 1.284 62 C CA -0.924 58.178 59.018 0.139 0.000 1.606 62 C CB 0.263 28.070 27.740 0.113 0.000 2.251 62 C HN 0.586 8.891 8.230 0.125 0.000 0.502 63 Q N 5.297 125.168 119.800 0.118 0.000 2.353 63 Q HA 0.840 nan 4.340 nan 0.000 0.268 63 Q C -1.715 174.012 176.000 -0.454 0.000 1.045 63 Q CA -1.552 54.171 55.803 -0.134 0.000 0.811 63 Q CB 3.932 32.533 28.738 -0.228 0.000 1.305 63 Q HN 0.825 9.128 8.270 0.055 0.000 0.447 64 G N 1.142 109.391 108.800 -0.919 0.000 2.846 64 G HA2 0.717 nan 3.960 nan 0.000 0.299 64 G HA3 0.717 nan 3.960 nan 0.000 0.299 64 G C -1.983 172.431 174.900 -0.809 0.000 1.242 64 G CA -0.573 43.947 45.100 -0.966 0.000 0.800 64 G HN 0.415 7.985 8.290 -1.200 0.000 0.538 65 G N -2.170 106.390 108.800 -0.398 0.000 2.176 65 G HA2 -0.426 nan 3.960 nan 0.000 0.232 65 G HA3 -0.426 nan 3.960 nan 0.000 0.232 65 G C -1.179 173.869 174.900 0.247 0.000 0.986 65 G CA 0.163 45.360 45.100 0.162 0.000 0.643 65 G HN -0.019 8.052 8.290 -0.366 0.000 0.522 66 D N 1.621 122.038 120.400 0.027 0.000 2.483 66 D HA 0.053 nan 4.640 nan 0.000 0.220 66 D C 0.073 176.334 176.300 -0.065 0.000 1.173 66 D CA -2.241 51.670 54.000 -0.149 0.000 0.964 66 D CB -1.367 39.236 40.800 -0.329 0.000 1.046 66 D HN -0.182 8.138 8.370 0.011 0.057 0.517 67 F N 1.893 121.869 119.950 0.044 0.000 2.811 67 F HA 0.230 nan 4.527 nan 0.000 0.301 67 F C -0.102 175.677 175.800 -0.035 0.000 1.151 67 F CA -0.238 57.808 58.000 0.076 0.000 1.412 67 F CB -0.581 38.497 39.000 0.130 0.000 1.113 67 F HN -0.456 7.675 8.300 -0.223 0.034 0.579 68 T N -3.631 110.710 114.554 -0.355 0.000 3.038 68 T HA 0.158 nan 4.350 nan 0.000 0.244 68 T C 1.096 175.473 174.700 -0.539 0.000 1.016 68 T CA 0.809 62.727 62.100 -0.303 0.000 1.098 68 T CB 0.989 69.659 68.868 -0.329 0.000 0.954 68 T HN -0.210 7.881 8.240 -0.505 -0.154 0.469 69 R N -1.490 118.615 120.500 -0.659 0.000 2.487 69 R HA 0.224 nan 4.340 nan 0.000 0.272 69 R C -0.823 175.103 176.300 -0.623 0.000 0.928 69 R CA -0.798 54.951 56.100 -0.585 0.000 1.077 69 R CB 1.547 31.666 30.300 -0.302 0.000 1.265 69 R HN -0.038 8.289 8.270 -0.540 -0.381 0.537 70 H N -4.188 114.828 119.070 -0.089 0.000 2.958 70 H HA -0.306 nan 4.556 nan 0.000 0.274 70 H C -0.588 174.691 175.328 -0.082 0.000 1.184 70 H CA 1.075 57.091 56.048 -0.054 0.000 1.143 70 H CB -2.506 27.256 29.762 0.000 0.000 1.297 70 H HN -0.293 7.875 8.280 -0.623 -0.262 0.356 71 N N -4.663 113.908 118.700 -0.215 0.000 2.039 71 N HA 0.015 nan 4.740 nan 0.000 0.228 71 N C 0.410 175.664 175.510 -0.427 0.000 1.369 71 N CA -0.355 52.582 53.050 -0.188 0.000 0.806 71 N CB 1.528 39.973 38.487 -0.069 0.000 1.190 71 N HN -0.315 8.122 8.380 -0.317 -0.248 0.506 72 G N -0.915 107.418 108.800 -0.779 0.000 2.194 72 G HA2 -0.293 nan 3.960 nan 0.000 0.236 72 G HA3 -0.293 nan 3.960 nan 0.000 0.236 72 G C 0.085 174.815 174.900 -0.283 0.000 0.987 72 G CA 0.642 45.348 45.100 -0.658 0.000 0.635 72 G HN 0.266 8.420 8.290 -0.709 -0.289 0.520 73 T N -3.088 111.323 114.554 -0.239 0.000 3.086 73 T HA 0.239 nan 4.350 nan 0.000 0.250 73 T C -0.024 174.569 174.700 -0.178 0.000 1.074 73 T CA -0.439 61.565 62.100 -0.161 0.000 0.988 73 T CB 0.091 68.887 68.868 -0.121 0.000 0.988 73 T HN -0.036 8.348 8.240 -0.270 -0.306 0.530 74 G N 1.011 109.666 108.800 -0.241 0.000 3.247 74 G HA2 0.507 nan 3.960 nan 0.000 0.199 74 G HA3 0.507 nan 3.960 nan 0.000 0.199 74 G C -1.660 173.054 174.900 -0.310 0.000 1.172 74 G CA -1.265 43.677 45.100 -0.263 0.000 0.844 74 G HN -0.702 7.713 8.290 -0.288 -0.298 0.619 75 G N -1.226 107.291 108.800 -0.472 0.000 2.663 75 G HA2 -0.213 nan 3.960 nan 0.000 0.686 75 G HA3 -0.213 nan 3.960 nan 0.000 0.686 75 G C -2.483 172.139 174.900 -0.464 0.000 1.288 75 G CA -0.439 44.240 45.100 -0.702 0.000 0.836 75 G HN -0.325 7.685 8.290 -0.467 0.000 0.584 76 K N -2.268 117.906 120.400 -0.376 0.000 2.568 76 K HA 0.489 nan 4.320 nan 0.000 0.273 76 K C -1.511 175.195 176.600 0.176 0.000 0.951 76 K CA -1.365 54.879 56.287 -0.071 0.000 0.854 76 K CB 3.343 35.756 32.500 -0.146 0.000 1.424 76 K HN -0.431 7.514 8.250 -0.508 0.000 0.427 77 S N -0.702 115.126 115.700 0.213 0.000 2.707 77 S HA 0.460 nan 4.470 nan 0.000 0.276 77 S C 1.877 176.555 174.600 0.129 0.000 1.179 77 S CA -0.865 57.461 58.200 0.209 0.000 0.992 77 S CB 3.293 66.665 63.200 0.286 0.000 1.030 77 S HN 0.278 8.699 8.310 0.185 0.000 0.554 78 I N -5.456 115.000 120.570 -0.190 0.000 3.176 78 I HA -0.082 nan 4.170 nan 0.000 0.275 78 I C -0.162 175.752 176.117 -0.338 0.000 1.298 78 I CA 2.070 63.215 61.300 -0.258 0.000 1.445 78 I CB -0.224 37.423 38.000 -0.587 0.000 1.075 78 I HN 0.627 8.994 8.210 -0.368 -0.378 0.482 79 Y N -1.662 118.618 120.300 -0.035 0.000 2.467 79 Y HA 0.170 nan 4.550 nan 0.000 0.250 79 Y C -0.114 175.801 175.900 0.024 0.000 1.155 79 Y CA -1.513 56.556 58.100 -0.052 0.000 1.249 79 Y CB 0.510 38.869 38.460 -0.168 0.000 1.146 79 Y HN -0.399 7.657 8.280 -0.242 0.079 0.524 80 G N -1.322 107.570 108.800 0.154 0.000 2.334 80 G HA2 -0.190 nan 3.960 nan 0.000 0.315 80 G HA3 -0.190 nan 3.960 nan 0.000 0.315 80 G C -1.103 173.865 174.900 0.112 0.000 1.284 80 G CA -0.471 44.697 45.100 0.114 0.000 0.985 80 G HN -0.871 7.338 8.290 0.121 0.153 0.504 81 E N -0.185 120.057 120.200 0.069 0.000 2.153 81 E HA -0.228 nan 4.350 nan 0.000 0.194 81 E C -0.531 176.132 176.600 0.105 0.000 0.988 81 E CA 1.797 58.225 56.400 0.046 0.000 0.811 81 E CB 0.181 29.884 29.700 0.004 0.000 0.746 81 E HN 0.476 8.863 8.360 0.046 0.000 0.466 82 K N -5.538 114.956 120.400 0.157 0.000 2.536 82 K HA 0.315 nan 4.320 nan 0.000 0.269 82 K C -1.583 175.203 176.600 0.309 0.000 0.965 82 K CA -1.354 55.045 56.287 0.186 0.000 0.860 82 K CB 3.309 35.852 32.500 0.071 0.000 1.423 82 K HN -0.839 7.484 8.250 0.153 0.018 0.438 83 F N -4.260 115.736 119.950 0.077 0.000 2.662 83 F HA 0.312 nan 4.527 nan 0.000 0.312 83 F C -2.146 173.664 175.800 0.017 0.000 1.113 83 F CA -2.339 55.689 58.000 0.047 0.000 0.951 83 F CB 2.744 41.789 39.000 0.074 0.000 1.344 83 F HN 0.513 8.830 8.300 0.029 0.000 0.462 84 E N -1.825 118.396 120.200 0.034 0.000 2.409 84 E HA -0.147 nan 4.350 nan 0.000 0.257 84 E C -0.834 175.652 176.600 -0.190 0.000 1.150 84 E CA -0.402 55.956 56.400 -0.069 0.000 0.942 84 E CB 0.451 30.152 29.700 0.002 0.000 0.979 84 E HN 0.027 8.497 8.360 0.183 0.000 0.447 85 D N 2.094 122.395 120.400 -0.164 0.000 2.358 85 D HA -0.041 nan 4.640 nan 0.000 0.258 85 D C -0.344 175.806 176.300 -0.249 0.000 1.223 85 D CA 0.972 54.815 54.000 -0.263 0.000 0.886 85 D CB -0.154 40.520 40.800 -0.209 0.000 1.120 85 D HN -0.140 8.534 8.370 -0.090 -0.358 0.482 86 E N 5.943 126.004 120.200 -0.233 0.000 2.047 86 E HA -0.320 nan 4.350 nan 0.000 0.191 86 E C -1.024 175.463 176.600 -0.189 0.000 0.987 86 E CA 2.037 58.357 56.400 -0.133 0.000 0.799 86 E CB 0.688 30.365 29.700 -0.038 0.000 0.752 86 E HN 0.673 8.889 8.360 -0.239 0.000 0.449 87 N N -6.294 112.199 118.700 -0.344 0.000 3.355 87 N HA -0.065 nan 4.740 nan 0.000 0.238 87 N C -1.797 173.430 175.510 -0.471 0.000 1.466 87 N CA -0.284 52.600 53.050 -0.277 0.000 0.882 87 N CB 0.816 39.256 38.487 -0.078 0.000 1.406 87 N HN -0.636 7.469 8.380 -0.458 0.000 0.500 88 F N -3.632 116.344 119.950 0.042 0.000 2.790 88 F HA 0.394 nan 4.527 nan 0.000 0.371 88 F C 0.177 175.996 175.800 0.031 0.000 1.293 88 F CA -1.256 56.773 58.000 0.048 0.000 1.205 88 F CB -0.061 38.972 39.000 0.055 0.000 1.047 88 F HN 0.316 8.703 8.300 0.146 0.000 0.510 89 I N 0.894 121.537 120.570 0.120 0.000 2.179 89 I HA -0.389 nan 4.170 nan 0.000 0.242 89 I C 0.198 176.339 176.117 0.041 0.000 1.088 89 I CA 4.251 65.590 61.300 0.065 0.000 1.357 89 I CB 0.181 38.193 38.000 0.019 0.000 1.051 89 I HN -0.353 8.141 8.210 0.062 -0.247 0.409 90 L N -2.426 118.812 121.223 0.025 0.000 2.375 90 L HA 0.051 nan 4.340 nan 0.000 0.271 90 L C -0.992 175.874 176.870 -0.007 0.000 1.107 90 L CA -0.424 54.401 54.840 -0.026 0.000 0.806 90 L CB 0.466 42.490 42.059 -0.057 0.000 1.146 90 L HN -0.273 7.980 8.230 0.038 0.000 0.447 91 K N -0.736 119.643 120.400 -0.036 0.000 2.258 91 K HA 0.287 nan 4.320 nan 0.000 0.236 91 K C -0.686 175.861 176.600 -0.087 0.000 1.008 91 K CA -1.617 54.667 56.287 -0.005 0.000 0.869 91 K CB 2.475 35.000 32.500 0.042 0.000 1.171 91 K HN -0.005 8.213 8.250 -0.053 0.000 0.447 92 H N 1.831 120.915 119.070 0.024 0.000 2.882 92 H HA 0.213 nan 4.556 nan 0.000 0.258 92 H C 0.478 175.795 175.328 -0.018 0.000 1.579 92 H CA -0.316 55.730 56.048 -0.002 0.000 1.340 92 H CB -1.587 28.161 29.762 -0.024 0.000 1.645 92 H HN 0.398 9.156 8.280 0.247 -0.330 0.541 93 T N -1.818 112.768 114.554 0.055 0.000 3.088 93 T HA 0.078 nan 4.350 nan 0.000 0.259 93 T C -0.152 174.573 174.700 0.042 0.000 1.122 93 T CA 0.347 62.471 62.100 0.040 0.000 1.095 93 T CB 0.249 69.126 68.868 0.015 0.000 0.930 93 T HN -0.102 8.148 8.240 0.016 0.000 0.508 94 G N 0.505 109.334 108.800 0.049 0.000 2.320 94 G HA2 0.095 nan 3.960 nan 0.000 0.296 94 G HA3 0.095 nan 3.960 nan 0.000 0.296 94 G C -3.613 171.321 174.900 0.056 0.000 1.306 94 G CA -0.483 44.648 45.100 0.051 0.000 0.836 94 G HN -0.716 7.571 8.290 0.057 0.038 0.517 95 P HA -0.104 nan 4.420 nan 0.000 0.266 95 P C -0.350 176.973 177.300 0.037 0.000 1.195 95 P CA 0.118 63.251 63.100 0.055 0.000 0.768 95 P CB -0.253 31.477 31.700 0.050 0.000 0.838 96 G N 2.160 110.981 108.800 0.036 0.000 2.234 96 G HA2 -0.346 nan 3.960 nan 0.000 0.235 96 G HA3 -0.346 nan 3.960 nan 0.000 0.235 96 G C -0.094 174.799 174.900 -0.011 0.000 0.997 96 G CA -0.195 44.915 45.100 0.017 0.000 0.623 96 G HN 0.780 9.100 8.290 0.051 0.000 0.514 97 I N 3.102 123.659 120.570 -0.022 0.000 2.618 97 I HA -0.015 nan 4.170 nan 0.000 0.284 97 I C -1.493 174.489 176.117 -0.225 0.000 1.146 97 I CA -0.132 61.108 61.300 -0.101 0.000 1.425 97 I CB -0.840 37.124 38.000 -0.060 0.000 1.383 97 I HN -0.683 7.462 8.210 0.012 0.072 0.562 98 L N 8.864 129.827 121.223 -0.433 0.000 2.287 98 L HA 0.644 nan 4.340 nan 0.000 0.287 98 L C -2.219 174.118 176.870 -0.887 0.000 1.022 98 L CA -1.157 53.248 54.840 -0.725 0.000 0.814 98 L CB 2.184 43.590 42.059 -1.088 0.000 1.217 98 L HN 0.303 8.190 8.230 -0.422 0.089 0.420 99 S N 4.999 120.249 115.700 -0.751 0.000 2.588 99 S HA 0.710 nan 4.470 nan 0.000 0.275 99 S C -1.810 172.731 174.600 -0.098 0.000 1.130 99 S CA -1.878 56.057 58.200 -0.442 0.000 0.855 99 S CB 2.561 65.389 63.200 -0.618 0.000 1.116 99 S HN 0.634 8.466 8.310 -0.798 0.000 0.472 100 M N 3.001 122.797 119.600 0.327 0.000 2.162 100 M HA 0.206 nan 4.480 nan 0.000 0.356 100 M C -0.793 175.859 176.300 0.587 0.000 1.303 100 M CA -2.499 53.040 55.300 0.399 0.000 1.116 100 M CB -0.553 32.188 32.600 0.236 0.000 1.632 100 M HN 0.320 8.838 8.290 0.380 0.000 0.469 101 A N 4.265 127.415 122.820 0.550 0.000 2.322 101 A HA 0.059 nan 4.320 nan 0.000 0.269 101 A C -2.575 175.233 177.584 0.372 0.000 1.094 101 A CA -0.068 52.279 52.037 0.515 0.000 0.807 101 A CB 0.727 19.923 19.000 0.326 0.000 1.047 101 A HN 0.121 8.433 8.150 0.451 0.108 0.487 102 N N -2.610 116.297 118.700 0.345 0.000 3.106 102 N HA 0.179 nan 4.740 nan 0.000 0.253 102 N C -1.509 174.081 175.510 0.133 0.000 1.506 102 N CA -0.270 52.886 53.050 0.176 0.000 0.876 102 N CB 2.435 40.983 38.487 0.101 0.000 1.452 102 N HN -0.504 8.125 8.380 0.416 0.000 0.542 103 A N -1.597 121.263 122.820 0.066 0.000 2.701 103 A HA 0.387 nan 4.320 nan 0.000 0.297 103 A C -0.958 176.643 177.584 0.028 0.000 1.197 103 A CA -0.489 51.576 52.037 0.047 0.000 0.963 103 A CB 0.179 19.194 19.000 0.026 0.000 1.175 103 A HN 0.240 8.416 8.150 0.043 0.000 0.531 104 G N -0.918 107.894 108.800 0.019 0.000 2.353 104 G HA2 -0.167 nan 3.960 nan 0.000 0.615 104 G HA3 -0.167 nan 3.960 nan 0.000 0.615 104 G C -3.516 171.383 174.900 -0.002 0.000 1.280 104 G CA -0.368 44.734 45.100 0.004 0.000 1.000 104 G HN -0.466 8.071 8.290 0.022 -0.234 0.516 105 P HA -0.078 nan 4.420 nan 0.000 0.268 105 P C -0.815 176.492 177.300 0.012 0.000 1.204 105 P CA -0.219 62.898 63.100 0.028 0.000 0.768 105 P CB -0.248 31.472 31.700 0.033 0.000 0.842 106 N N 0.842 119.543 118.700 0.001 0.000 2.740 106 N HA -0.440 nan 4.740 nan 0.000 0.248 106 N C -0.637 174.838 175.510 -0.058 0.000 1.062 106 N CA 1.714 54.738 53.050 -0.042 0.000 0.704 106 N CB -1.214 37.269 38.487 -0.007 0.000 0.968 106 N HN 0.380 9.109 8.380 0.024 -0.334 0.547 107 T N -8.096 106.415 114.554 -0.072 0.000 3.415 107 T HA 0.183 nan 4.350 nan 0.000 0.282 107 T C 0.192 174.839 174.700 -0.088 0.000 1.007 107 T CA -1.701 60.368 62.100 -0.051 0.000 0.958 107 T CB 0.333 69.193 68.868 -0.013 0.000 1.171 107 T HN -0.445 7.751 8.240 -0.074 0.000 0.500 108 N N 2.810 121.356 118.700 -0.256 0.000 2.497 108 N HA 0.064 nan 4.740 nan 0.000 0.268 108 N C -0.416 175.027 175.510 -0.111 0.000 1.171 108 N CA 1.565 54.399 53.050 -0.360 0.000 0.948 108 N CB 1.311 39.154 38.487 -1.072 0.000 1.069 108 N HN -0.315 7.861 8.380 -0.341 0.000 0.460 109 G N 2.621 111.480 108.800 0.099 0.000 2.844 109 G HA2 0.278 nan 3.960 nan 0.000 0.204 109 G HA3 0.278 nan 3.960 nan 0.000 0.204 109 G C -1.385 173.711 174.900 0.328 0.000 1.815 109 G CA 0.076 45.308 45.100 0.220 0.000 0.739 109 G HN 0.503 8.848 8.290 0.092 0.000 0.807 110 S N -1.567 114.294 115.700 0.269 0.000 2.649 110 S HA 0.074 nan 4.470 nan 0.000 0.246 110 S C 0.094 175.027 174.600 0.555 0.000 1.057 110 S CA 0.292 58.759 58.200 0.445 0.000 1.051 110 S CB 1.864 65.327 63.200 0.439 0.000 1.018 110 S HN 0.209 8.614 8.310 0.158 0.000 0.569 111 Q N 1.494 121.484 119.800 0.317 0.000 2.327 111 Q HA 0.422 nan 4.340 nan 0.000 0.254 111 Q C -0.760 175.425 176.000 0.308 0.000 0.952 111 Q CA 0.282 56.208 55.803 0.206 0.000 0.884 111 Q CB 1.311 30.115 28.738 0.111 0.000 1.224 111 Q HN -0.343 8.063 8.270 0.226 0.000 0.422 112 F N -1.678 118.455 119.950 0.306 0.000 2.664 112 F HA 0.984 nan 4.527 nan 0.000 0.317 112 F C -2.620 173.358 175.800 0.296 0.000 1.108 112 F CA -2.366 55.813 58.000 0.298 0.000 0.957 112 F CB 3.532 42.739 39.000 0.345 0.000 1.365 112 F HN 0.139 8.076 8.300 -0.605 0.000 0.475 113 F N -5.839 114.220 119.950 0.180 0.000 2.626 113 F HA 0.856 nan 4.527 nan 0.000 0.311 113 F C -2.534 173.372 175.800 0.177 0.000 1.088 113 F CA -2.272 55.773 58.000 0.076 0.000 0.949 113 F CB 3.279 42.215 39.000 -0.106 0.000 1.322 113 F HN 0.661 8.901 8.300 -0.101 0.000 0.461 114 I N -0.457 120.289 120.570 0.292 0.000 2.362 114 I HA 0.473 nan 4.170 nan 0.000 0.289 114 I C -0.564 175.662 176.117 0.182 0.000 0.994 114 I CA -1.807 59.595 61.300 0.169 0.000 1.158 114 I CB 1.788 39.952 38.000 0.274 0.000 1.315 114 I HN 0.534 8.970 8.210 0.377 0.000 0.451 115 C N 9.384 128.767 119.300 0.139 0.000 2.637 115 C HA 0.073 nan 4.460 nan 0.000 0.418 115 C C 1.321 176.379 174.990 0.114 0.000 1.319 115 C CA 0.917 60.029 59.018 0.158 0.000 1.949 115 C CB -0.895 26.947 27.740 0.170 0.000 2.639 115 C HN 0.897 9.157 8.230 0.049 0.000 0.594 116 T N -0.359 114.266 114.554 0.119 0.000 3.092 116 T HA 0.241 nan 4.350 nan 0.000 0.258 116 T C -0.912 173.860 174.700 0.119 0.000 1.031 116 T CA -0.421 61.740 62.100 0.103 0.000 0.925 116 T CB 0.007 68.931 68.868 0.093 0.000 1.036 116 T HN 0.658 8.860 8.240 0.127 0.115 0.544 117 A N 0.826 123.734 122.820 0.146 0.000 2.602 117 A HA 0.243 nan 4.320 nan 0.000 0.290 117 A C -2.638 175.014 177.584 0.113 0.000 1.114 117 A CA -1.039 51.084 52.037 0.144 0.000 0.683 117 A CB 2.272 21.397 19.000 0.209 0.000 1.281 117 A HN -0.742 7.451 8.150 0.161 0.054 0.416 118 K N -0.409 120.044 120.400 0.088 0.000 2.379 118 K HA -0.109 nan 4.320 nan 0.000 0.284 118 K C -0.401 176.149 176.600 -0.083 0.000 1.044 118 K CA 0.766 57.077 56.287 0.040 0.000 0.974 118 K CB 0.046 32.581 32.500 0.059 0.000 0.962 118 K HN 0.104 8.415 8.250 0.101 0.000 0.474 119 T N 4.903 119.304 114.554 -0.254 0.000 3.514 119 T HA 0.405 nan 4.350 nan 0.000 0.259 119 T C 0.967 175.153 174.700 -0.857 0.000 1.466 119 T CA -1.839 59.685 62.100 -0.960 0.000 1.562 119 T CB -0.303 68.156 68.868 -0.682 0.000 0.924 119 T HN 0.068 8.256 8.240 -0.086 0.000 0.678 120 E N 3.203 123.172 120.200 -0.386 0.000 2.209 120 E HA -0.286 nan 4.350 nan 0.000 0.196 120 E C 1.053 177.630 176.600 -0.037 0.000 0.993 120 E CA 2.741 59.089 56.400 -0.087 0.000 0.819 120 E CB -1.221 28.523 29.700 0.072 0.000 0.745 120 E HN 0.601 8.803 8.360 -0.265 0.000 0.477 121 W N -2.702 118.610 121.300 0.020 0.000 2.538 121 W HA -0.096 nan 4.660 nan 0.000 0.254 121 W C 0.776 177.302 176.519 0.011 0.000 1.249 121 W CA 0.516 57.862 57.345 0.002 0.000 1.253 121 W CB -0.930 28.511 29.460 -0.030 0.000 1.130 121 W HN -0.485 7.788 8.180 0.179 0.014 0.618 122 L N -1.931 119.095 121.223 -0.328 0.000 2.567 122 L HA -0.037 nan 4.340 nan 0.000 0.225 122 L C -0.078 176.806 176.870 0.023 0.000 1.119 122 L CA -0.127 54.606 54.840 -0.178 0.000 0.871 122 L CB -0.480 41.230 42.059 -0.581 0.000 1.036 122 L HN -0.133 7.543 8.230 -0.647 0.165 0.459 123 D N 0.650 121.104 120.400 0.091 0.000 2.455 123 D HA -0.156 nan 4.640 nan 0.000 0.241 123 D C 1.165 177.491 176.300 0.042 0.000 1.138 123 D CA 2.253 56.386 54.000 0.222 0.000 0.877 123 D CB -0.380 40.520 40.800 0.167 0.000 1.187 123 D HN -0.454 7.768 8.370 0.020 0.159 0.451 124 G N 3.136 111.905 108.800 -0.052 0.000 2.184 124 G HA2 -0.450 nan 3.960 nan 0.000 0.264 124 G HA3 -0.450 nan 3.960 nan 0.000 0.264 124 G C -0.106 174.270 174.900 -0.873 0.000 0.975 124 G CA 0.852 45.560 45.100 -0.654 0.000 0.642 124 G HN 0.546 8.951 8.290 0.191 0.000 0.536 125 K N -1.952 118.296 120.400 -0.253 0.000 2.399 125 K HA 0.112 nan 4.320 nan 0.000 0.196 125 K C -0.479 176.091 176.600 -0.049 0.000 1.117 125 K CA 0.520 56.702 56.287 -0.175 0.000 0.965 125 K CB 2.251 34.705 32.500 -0.076 0.000 0.983 125 K HN -0.290 7.881 8.250 0.007 0.083 0.531 126 H N -1.151 118.215 119.070 0.494 0.000 2.600 126 H HA 0.134 nan 4.556 nan 0.000 0.357 126 H C -1.537 174.137 175.328 0.577 0.000 1.106 126 H CA -0.772 55.610 56.048 0.557 0.000 1.193 126 H CB 2.950 33.081 29.762 0.615 0.000 1.594 126 H HN -0.551 8.059 8.280 0.550 0.000 0.526 127 V N 4.161 124.322 119.914 0.412 0.000 2.427 127 V HA -0.037 nan 4.120 nan 0.000 0.268 127 V C -0.712 175.524 176.094 0.238 0.000 1.046 127 V CA -0.081 62.321 62.300 0.171 0.000 0.970 127 V CB -0.040 31.739 31.823 -0.072 0.000 1.001 127 V HN 0.503 8.899 8.190 0.344 0.000 0.476 128 V N 7.626 127.611 119.914 0.117 0.000 2.530 128 V HA 0.265 nan 4.120 nan 0.000 0.282 128 V C -0.236 175.955 176.094 0.162 0.000 1.048 128 V CA 0.844 63.134 62.300 -0.017 0.000 0.997 128 V CB -0.288 31.412 31.823 -0.205 0.000 0.987 128 V HN 0.474 8.730 8.190 0.111 0.000 0.477 129 F N 1.514 121.425 119.950 -0.065 0.000 2.974 129 F HA 0.511 nan 4.527 nan 0.000 0.357 129 F C -1.910 173.755 175.800 -0.224 0.000 1.114 129 F CA -1.477 56.510 58.000 -0.022 0.000 1.099 129 F CB 2.347 41.298 39.000 -0.082 0.000 1.205 129 F HN 0.637 8.662 8.300 -0.459 0.000 0.535 130 G N -0.998 107.285 108.800 -0.863 0.000 2.548 130 G HA2 0.498 nan 3.960 nan 0.000 0.301 130 G HA3 0.498 nan 3.960 nan 0.000 0.301 130 G C -3.245 171.197 174.900 -0.764 0.000 1.349 130 G CA 0.463 44.828 45.100 -1.226 0.000 0.792 130 G HN -0.753 7.135 8.290 -0.671 0.000 0.481 131 K N -3.917 116.126 120.400 -0.594 0.000 2.546 131 K HA 0.607 nan 4.320 nan 0.000 0.264 131 K C -1.235 175.307 176.600 -0.097 0.000 0.937 131 K CA -1.385 54.780 56.287 -0.202 0.000 0.833 131 K CB 3.967 36.476 32.500 0.015 0.000 1.378 131 K HN 0.147 7.984 8.250 -0.688 0.000 0.432 132 V N 3.014 122.906 119.914 -0.037 0.000 2.585 132 V HA -0.174 nan 4.120 nan 0.000 0.296 132 V C -0.331 175.680 176.094 -0.138 0.000 1.035 132 V CA 1.628 63.839 62.300 -0.148 0.000 1.084 132 V CB -0.812 30.933 31.823 -0.130 0.000 0.953 132 V HN 0.464 8.530 8.190 -0.021 0.111 0.483 133 K N 7.129 127.414 120.400 -0.191 0.000 2.172 133 K HA 0.058 nan 4.320 nan 0.000 0.203 133 K C 0.135 176.663 176.600 -0.120 0.000 1.040 133 K CA 0.870 57.084 56.287 -0.121 0.000 0.974 133 K CB 1.680 34.112 32.500 -0.114 0.000 0.857 133 K HN 0.725 8.683 8.250 -0.306 0.109 0.464 134 E N -2.888 117.214 120.200 -0.163 0.000 2.369 134 E HA 0.190 nan 4.350 nan 0.000 0.270 134 E C -0.867 175.640 176.600 -0.156 0.000 0.909 134 E CA -0.779 55.547 56.400 -0.125 0.000 0.775 134 E CB 2.418 32.059 29.700 -0.098 0.000 1.270 134 E HN -0.587 7.635 8.360 -0.229 0.000 0.445 135 G N 1.040 109.777 108.800 -0.105 0.000 2.132 135 G HA2 -0.321 nan 3.960 nan 0.000 0.228 135 G HA3 -0.321 nan 3.960 nan 0.000 0.228 135 G C 0.444 175.292 174.900 -0.087 0.000 1.000 135 G CA 0.537 45.582 45.100 -0.093 0.000 0.693 135 G HN 0.608 8.850 8.290 -0.079 0.000 0.515 136 M N 0.135 119.691 119.600 -0.074 0.000 2.213 136 M HA -0.254 nan 4.480 nan 0.000 0.263 136 M C 0.262 176.547 176.300 -0.024 0.000 1.062 136 M CA 1.621 56.892 55.300 -0.047 0.000 1.105 136 M CB -0.667 31.912 32.600 -0.034 0.000 1.385 136 M HN 0.091 8.335 8.290 -0.077 0.000 0.417 137 N N -2.093 116.594 118.700 -0.023 0.000 2.309 137 N HA -0.256 nan 4.740 nan 0.000 0.182 137 N C 2.027 177.534 175.510 -0.005 0.000 1.018 137 N CA 2.957 56.000 53.050 -0.011 0.000 0.876 137 N CB -1.425 37.056 38.487 -0.010 0.000 0.972 137 N HN 0.509 8.850 8.380 -0.030 0.021 0.434 138 I N -0.042 120.523 120.570 -0.009 0.000 2.353 138 I HA -0.255 nan 4.170 nan 0.000 0.248 138 I C 1.675 177.794 176.117 0.004 0.000 1.119 138 I CA 2.038 63.342 61.300 0.006 0.000 1.417 138 I CB -1.110 36.893 38.000 0.004 0.000 1.078 138 I HN -0.446 7.616 8.210 -0.022 0.134 0.421 139 V N 0.774 120.683 119.914 -0.009 0.000 2.343 139 V HA -0.517 nan 4.120 nan 0.000 0.247 139 V C 2.092 178.187 176.094 0.002 0.000 1.051 139 V CA 5.004 67.300 62.300 -0.006 0.000 1.036 139 V CB -1.036 30.797 31.823 0.016 0.000 0.654 139 V HN -0.369 7.730 8.190 -0.019 0.080 0.451 140 E N -0.752 119.450 120.200 0.004 0.000 2.085 140 E HA -0.440 nan 4.350 nan 0.000 0.194 140 E C 1.914 178.509 176.600 -0.010 0.000 0.994 140 E CA 3.065 59.466 56.400 0.001 0.000 0.801 140 E CB -0.269 29.430 29.700 -0.002 0.000 0.743 140 E HN 0.134 8.495 8.360 0.002 0.000 0.453 141 A N -2.574 120.249 122.820 0.004 0.000 1.930 141 A HA -0.195 nan 4.320 nan 0.000 0.217 141 A C 2.445 180.067 177.584 0.063 0.000 1.175 141 A CA 2.505 54.549 52.037 0.013 0.000 0.627 141 A CB -0.359 18.678 19.000 0.062 0.000 0.815 141 A HN -0.386 7.693 8.150 0.010 0.077 0.443 142 M N -0.918 118.747 119.600 0.108 0.000 2.117 142 M HA -0.421 nan 4.480 nan 0.000 0.262 142 M C 2.102 178.496 176.300 0.157 0.000 1.065 142 M CA 3.892 59.308 55.300 0.193 0.000 1.114 142 M CB -0.115 32.476 32.600 -0.016 0.000 1.361 142 M HN -0.146 8.098 8.290 0.055 0.079 0.408 143 E N -0.137 120.084 120.200 0.035 0.000 2.171 143 E HA -0.379 nan 4.350 nan 0.000 0.197 143 E C 2.199 178.775 176.600 -0.039 0.000 0.997 143 E CA 3.346 59.754 56.400 0.013 0.000 0.810 143 E CB -0.251 29.454 29.700 0.008 0.000 0.738 143 E HN -0.009 8.355 8.360 0.019 0.008 0.467 144 R N -3.202 117.194 120.500 -0.173 0.000 2.285 144 R HA -0.211 nan 4.340 nan 0.000 0.213 144 R C 1.822 177.867 176.300 -0.425 0.000 1.068 144 R CA 0.928 56.827 56.100 -0.335 0.000 1.004 144 R CB -0.408 29.588 30.300 -0.506 0.000 0.873 144 R HN -0.603 7.420 8.270 -0.171 0.144 0.467 145 F N -3.116 116.840 119.950 0.010 0.000 2.693 145 F HA 0.087 nan 4.527 nan 0.000 0.303 145 F C -0.544 175.270 175.800 0.023 0.000 1.097 145 F CA 0.215 58.224 58.000 0.016 0.000 1.330 145 F CB 0.037 39.046 39.000 0.015 0.000 1.067 145 F HN -0.201 7.937 8.300 0.008 0.167 0.565 146 G N -1.245 107.634 108.800 0.132 0.000 2.532 146 G HA2 0.513 nan 3.960 nan 0.000 0.291 146 G HA3 0.513 nan 3.960 nan 0.000 0.291 146 G C -1.604 173.340 174.900 0.073 0.000 1.349 146 G CA -1.248 43.914 45.100 0.103 0.000 1.038 146 G HN -0.539 7.720 8.290 0.068 0.072 0.518 147 S N -2.539 113.202 115.700 0.068 0.000 2.672 147 S HA 0.198 nan 4.470 nan 0.000 0.271 147 S C 0.997 175.633 174.600 0.059 0.000 1.171 147 S CA -1.111 57.123 58.200 0.056 0.000 0.817 147 S CB 1.797 65.030 63.200 0.054 0.000 1.150 147 S HN 0.010 8.363 8.310 0.071 0.000 0.478 148 R N 0.334 120.863 120.500 0.049 0.000 2.105 148 R HA -0.284 nan 4.340 nan 0.000 0.239 148 R C -0.159 176.174 176.300 0.054 0.000 1.135 148 R CA 3.272 59.401 56.100 0.048 0.000 0.967 148 R CB -0.206 30.111 30.300 0.028 0.000 0.861 148 R HN 0.583 8.877 8.270 0.040 0.000 0.442 149 N N -4.926 113.804 118.700 0.050 0.000 2.322 149 N HA -0.022 nan 4.740 nan 0.000 0.194 149 N C 0.323 175.869 175.510 0.060 0.000 1.126 149 N CA -0.751 52.330 53.050 0.051 0.000 0.845 149 N CB -0.537 37.975 38.487 0.041 0.000 0.976 149 N HN -0.498 7.910 8.380 0.046 0.000 0.475 150 G N -0.402 108.437 108.800 0.065 0.000 2.199 150 G HA2 -0.456 nan 3.960 nan 0.000 0.254 150 G HA3 -0.456 nan 3.960 nan 0.000 0.254 150 G C -0.527 174.410 174.900 0.061 0.000 0.982 150 G CA 0.228 45.363 45.100 0.058 0.000 0.632 150 G HN 0.174 8.305 8.290 0.067 0.199 0.529 151 K N 3.066 123.506 120.400 0.067 0.000 2.350 151 K HA 0.074 nan 4.320 nan 0.000 0.279 151 K C -0.783 175.867 176.600 0.084 0.000 1.027 151 K CA 0.239 56.570 56.287 0.073 0.000 0.969 151 K CB 0.714 33.253 32.500 0.065 0.000 0.954 151 K HN -0.460 8.060 8.250 0.062 -0.232 0.474 152 T N -2.800 111.811 114.554 0.095 0.000 2.907 152 T HA 0.367 nan 4.350 nan 0.000 0.284 152 T C 0.556 175.324 174.700 0.115 0.000 1.004 152 T CA -2.076 60.096 62.100 0.120 0.000 1.063 152 T CB 0.624 69.565 68.868 0.123 0.000 0.992 152 T HN 0.215 8.511 8.240 0.092 0.000 0.483 153 S N 0.805 116.598 115.700 0.155 0.000 2.528 153 S HA -0.085 nan 4.470 nan 0.000 0.219 153 S C 0.052 174.711 174.600 0.098 0.000 0.985 153 S CA 0.994 59.275 58.200 0.135 0.000 0.914 153 S CB 0.583 63.885 63.200 0.170 0.000 0.776 153 S HN 0.626 9.068 8.310 0.220 0.000 0.526 154 K N 0.029 120.457 120.400 0.047 0.000 2.443 154 K HA 0.396 nan 4.320 nan 0.000 0.251 154 K C -2.112 174.438 176.600 -0.084 0.000 0.972 154 K CA -1.259 54.974 56.287 -0.091 0.000 0.833 154 K CB 3.039 35.321 32.500 -0.364 0.000 1.317 154 K HN -0.809 7.441 8.250 0.082 0.050 0.441 155 K N 3.240 123.595 120.400 -0.076 0.000 2.316 155 K HA 0.095 nan 4.320 nan 0.000 0.289 155 K C -0.979 175.592 176.600 -0.048 0.000 1.070 155 K CA -0.692 55.579 56.287 -0.028 0.000 0.928 155 K CB 0.375 32.866 32.500 -0.015 0.000 1.039 155 K HN 0.358 8.920 8.250 -0.086 -0.363 0.480 156 I N 6.683 127.265 120.570 0.020 0.000 2.321 156 I HA 0.496 nan 4.170 nan 0.000 0.291 156 I C -1.082 175.141 176.117 0.176 0.000 0.998 156 I CA -1.871 59.460 61.300 0.051 0.000 1.227 156 I CB -0.307 37.742 38.000 0.082 0.000 1.368 156 I HN 0.337 8.590 8.210 0.071 0.000 0.466 157 T N 4.023 118.658 114.554 0.135 0.000 2.916 157 T HA 0.772 nan 4.350 nan 0.000 0.292 157 T C -0.895 173.892 174.700 0.144 0.000 1.055 157 T CA -2.304 59.880 62.100 0.139 0.000 1.009 157 T CB 3.257 72.160 68.868 0.058 0.000 1.118 157 T HN 0.942 9.228 8.240 0.077 0.000 0.497 158 I N 2.299 122.918 120.570 0.081 0.000 2.256 158 I HA 0.271 nan 4.170 nan 0.000 0.294 158 I C -0.298 175.812 176.117 -0.011 0.000 1.127 158 I CA -0.688 60.602 61.300 -0.017 0.000 1.247 158 I CB -0.867 36.948 38.000 -0.309 0.000 1.460 158 I HN 0.713 8.953 8.210 0.051 0.000 0.511 159 A N 8.495 131.340 122.820 0.042 0.000 1.933 159 A HA -0.259 nan 4.320 nan 0.000 0.218 159 A C -0.851 176.761 177.584 0.047 0.000 1.175 159 A CA 2.902 54.965 52.037 0.044 0.000 0.628 159 A CB 0.329 19.367 19.000 0.063 0.000 0.814 159 A HN 0.601 8.795 8.150 0.073 0.000 0.444 160 D N -7.284 113.160 120.400 0.074 0.000 2.609 160 D HA 0.323 nan 4.640 nan 0.000 0.239 160 D C -2.847 173.462 176.300 0.015 0.000 1.229 160 D CA -0.854 53.198 54.000 0.088 0.000 0.808 160 D CB 3.596 44.522 40.800 0.209 0.000 1.448 160 D HN -0.710 7.717 8.370 0.095 0.000 0.433 161 C N -1.227 117.967 119.300 -0.178 0.000 3.307 161 C HA 0.885 nan 4.460 nan 0.000 0.333 161 C C -1.364 173.206 174.990 -0.700 0.000 1.291 161 C CA -2.417 56.245 59.018 -0.593 0.000 1.273 161 C CB 3.728 31.343 27.740 -0.208 0.000 1.580 161 C HN 0.255 8.434 8.230 -0.085 0.000 0.481 162 G N -1.015 107.180 108.800 -1.010 0.000 2.325 162 G HA2 0.145 nan 3.960 nan 0.000 0.295 162 G HA3 0.145 nan 3.960 nan 0.000 0.295 162 G C -3.540 171.292 174.900 -0.114 0.000 1.274 162 G CA 0.606 45.507 45.100 -0.332 0.000 0.857 162 G HN -0.024 7.438 8.290 -1.380 0.000 0.499 163 Q N -0.609 119.259 119.800 0.113 0.000 2.230 163 Q HA 0.572 nan 4.340 nan 0.000 0.253 163 Q C -0.592 175.560 176.000 0.253 0.000 0.919 163 Q CA -1.160 54.737 55.803 0.157 0.000 0.908 163 Q CB 1.414 30.199 28.738 0.079 0.000 1.245 163 Q HN -0.100 8.243 8.270 0.123 0.000 0.437 164 L N 4.872 126.228 121.223 0.221 0.000 2.577 164 L HA 0.341 nan 4.340 nan 0.000 0.225 164 L C -0.188 176.729 176.870 0.079 0.000 1.053 164 L CA 0.717 55.645 54.840 0.147 0.000 0.866 164 L CB 2.047 44.184 42.059 0.131 0.000 1.132 164 L HN 0.896 9.135 8.230 0.195 0.108 0.486 165 E N 0.000 120.243 120.200 0.072 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.428 56.400 0.046 0.000 0.976 165 E CB 0.000 29.721 29.700 0.036 0.000 0.812 165 E HN 0.000 8.412 8.360 0.086 0.000 0.440