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 2fav_1_C DATA FIRST_RESID 3 DATA SEQUENCE PVNQFTGYLK LTDNVAIKCV DIVKEAQSAN PXVIVNAANI HLKHGGGVAG DATA SEQUENCE ALNKATNGAX QKESDDYIKL NGPLTVGGSC LLSGHNLAKK CLHVVGPNLN DATA SEQUENCE AGEDIQLLKA AYENFNSQDI LLAPLLSAGI FGAKPLQSLQ VCVQTVRTQV DATA SEQUENCE YIAVNDKALY EQVVXDYLDN L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.238 177.300 -0.103 0.000 1.155 3 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 3 P CB 0.000 31.660 31.700 -0.067 0.000 0.726 4 V N -0.925 118.928 119.914 -0.101 0.000 2.904 4 V HA 0.626 4.747 4.120 0.001 0.000 0.305 4 V C 0.379 176.356 176.094 -0.194 0.000 1.067 4 V CA -0.491 61.725 62.300 -0.139 0.000 1.044 4 V CB 1.007 32.773 31.823 -0.095 0.000 1.050 4 V HN 0.726 nan 8.190 nan 0.000 0.475 5 N N 1.173 119.667 118.700 -0.344 0.000 2.780 5 N HA -0.143 4.598 4.740 0.001 0.000 0.247 5 N C -0.212 174.930 175.510 -0.613 0.000 1.076 5 N CA 0.893 53.613 53.050 -0.551 0.000 0.688 5 N CB -0.936 37.512 38.487 -0.065 0.000 0.957 5 N HN 0.914 nan 8.380 nan 0.000 0.551 6 Q N 0.072 119.482 119.800 -0.650 0.000 3.027 6 Q HA 0.216 4.557 4.340 0.001 0.000 0.260 6 Q C -0.190 175.556 176.000 -0.423 0.000 1.379 6 Q CA 0.206 55.776 55.803 -0.388 0.000 1.038 6 Q CB -0.591 27.998 28.738 -0.248 0.000 1.578 6 Q HN 0.255 nan 8.270 nan 0.000 0.571 7 F N 1.298 121.135 119.950 -0.188 0.000 2.411 7 F HA 0.285 4.813 4.527 0.001 0.000 0.355 7 F C 1.027 176.858 175.800 0.052 0.000 1.117 7 F CA -0.442 57.445 58.000 -0.189 0.000 1.139 7 F CB 1.125 39.647 39.000 -0.797 0.000 1.120 7 F HN 0.015 nan 8.300 nan 0.000 0.493 8 T N -1.231 113.535 114.554 0.353 0.000 2.906 8 T HA 0.638 4.989 4.350 0.001 0.000 0.295 8 T C 0.444 175.298 174.700 0.256 0.000 1.075 8 T CA -0.560 61.702 62.100 0.271 0.000 1.005 8 T CB 1.671 70.608 68.868 0.116 0.000 1.136 8 T HN 1.110 nan 8.240 nan 0.000 0.498 9 G N 0.183 109.086 108.800 0.171 0.000 2.160 9 G HA2 -0.214 3.747 3.960 0.001 0.000 0.244 9 G HA3 -0.214 3.747 3.960 0.001 0.000 0.244 9 G C -0.321 174.557 174.900 -0.035 0.000 1.022 9 G CA 0.016 45.137 45.100 0.035 0.000 0.741 9 G HN 0.850 nan 8.290 nan 0.000 0.508 10 Y N -1.429 118.926 120.300 0.092 0.000 2.352 10 Y HA 0.590 5.141 4.550 0.001 0.000 0.326 10 Y C 0.602 176.526 175.900 0.040 0.000 1.166 10 Y CA -1.098 57.057 58.100 0.092 0.000 1.182 10 Y CB 1.496 40.048 38.460 0.154 0.000 1.216 10 Y HN 0.202 nan 8.280 nan 0.000 0.474 11 L N 4.530 125.844 121.223 0.151 0.000 2.281 11 L HA 0.314 4.655 4.340 0.001 0.000 0.285 11 L C -0.297 176.535 176.870 -0.062 0.000 1.074 11 L CA -0.576 54.252 54.840 -0.020 0.000 0.817 11 L CB 0.389 42.379 42.059 -0.114 0.000 1.168 11 L HN 0.497 nan 8.230 nan 0.000 0.434 12 K N 4.884 125.225 120.400 -0.099 0.000 2.310 12 K HA 0.215 4.536 4.320 0.001 0.000 0.290 12 K C 0.575 177.107 176.600 -0.113 0.000 1.077 12 K CA -0.187 56.048 56.287 -0.087 0.000 0.922 12 K CB 0.546 33.023 32.500 -0.039 0.000 1.057 12 K HN 0.829 nan 8.250 nan 0.000 0.479 13 L N 2.443 123.615 121.223 -0.085 0.000 2.102 13 L HA 0.013 4.354 4.340 0.001 0.000 0.202 13 L C 1.247 178.150 176.870 0.054 0.000 1.076 13 L CA 0.673 55.515 54.840 0.004 0.000 0.761 13 L CB -0.182 41.867 42.059 -0.017 0.000 0.921 13 L HN 0.732 nan 8.230 nan 0.000 0.444 14 T N -6.045 108.500 114.554 -0.014 0.000 2.716 14 T HA 0.239 4.590 4.350 0.001 0.000 0.286 14 T C 0.097 174.768 174.700 -0.049 0.000 1.052 14 T CA -0.606 61.482 62.100 -0.020 0.000 1.024 14 T CB 1.543 70.387 68.868 -0.041 0.000 1.349 14 T HN -0.159 nan 8.240 nan 0.000 0.525 15 D N 0.034 120.406 120.400 -0.046 0.000 2.218 15 D HA -0.000 4.640 4.640 0.001 0.000 0.204 15 D C 1.486 177.728 176.300 -0.097 0.000 0.976 15 D CA 1.396 55.360 54.000 -0.059 0.000 0.853 15 D CB -0.174 40.601 40.800 -0.041 0.000 0.939 15 D HN 0.634 nan 8.370 nan 0.000 0.481 16 N N -1.165 117.473 118.700 -0.103 0.000 2.356 16 N HA 0.098 4.839 4.740 0.001 0.000 0.178 16 N C -0.714 174.684 175.510 -0.188 0.000 1.075 16 N CA 0.084 53.056 53.050 -0.129 0.000 0.889 16 N CB 1.244 39.677 38.487 -0.090 0.000 0.999 16 N HN -0.095 nan 8.380 nan 0.000 0.464 17 V N 0.740 120.548 119.914 -0.178 0.000 2.531 17 V HA 0.795 4.916 4.120 0.001 0.000 0.301 17 V C -0.692 175.287 176.094 -0.192 0.000 1.034 17 V CA -1.014 61.176 62.300 -0.184 0.000 0.865 17 V CB 1.375 33.125 31.823 -0.120 0.000 0.995 17 V HN 0.122 nan 8.190 nan 0.000 0.424 18 A N 4.987 127.653 122.820 -0.256 0.000 2.423 18 A HA 0.996 5.317 4.320 0.001 0.000 0.304 18 A C -1.185 176.469 177.584 0.118 0.000 1.104 18 A CA -0.700 51.266 52.037 -0.119 0.000 0.757 18 A CB 1.824 20.669 19.000 -0.259 0.000 1.313 18 A HN 0.880 nan 8.150 nan 0.000 0.423 19 I N 0.066 120.813 120.570 0.296 0.000 2.722 19 I HA 0.611 4.782 4.170 0.001 0.000 0.295 19 I C -0.979 175.286 176.117 0.247 0.000 1.161 19 I CA -0.496 60.992 61.300 0.314 0.000 1.032 19 I CB 1.931 40.039 38.000 0.180 0.000 1.244 19 I HN 0.723 nan 8.210 nan 0.000 0.421 20 K N 6.088 126.502 120.400 0.023 0.000 2.498 20 K HA 0.423 4.744 4.320 0.001 0.000 0.254 20 K C -1.779 174.636 176.600 -0.307 0.000 0.933 20 K CA -0.652 55.412 56.287 -0.371 0.000 0.806 20 K CB 1.957 33.835 32.500 -1.036 0.000 1.301 20 K HN 0.695 nan 8.250 nan 0.000 0.432 21 C N 4.896 123.832 119.300 -0.606 0.000 2.256 21 C HA 0.716 5.177 4.460 0.001 0.000 0.333 21 C C -0.575 174.243 174.990 -0.288 0.000 1.183 21 C CA -0.086 58.664 59.018 -0.446 0.000 1.692 21 C CB -1.016 26.311 27.740 -0.687 0.000 2.274 21 C HN 0.514 nan 8.230 nan 0.000 0.509 22 V N 5.311 125.129 119.914 -0.161 0.000 3.177 22 V HA 0.360 4.480 4.120 0.001 0.000 0.287 22 V C -1.157 174.906 176.094 -0.051 0.000 1.465 22 V CA -0.455 61.776 62.300 -0.115 0.000 1.020 22 V CB 2.273 34.015 31.823 -0.135 0.000 1.152 22 V HN 0.859 nan 8.190 nan 0.000 0.448 23 D N 3.415 123.793 120.400 -0.037 0.000 2.383 23 D HA 0.163 4.804 4.640 0.001 0.000 0.252 23 D C 1.120 177.420 176.300 -0.000 0.000 1.166 23 D CA 0.609 54.600 54.000 -0.014 0.000 0.879 23 D CB 1.127 41.918 40.800 -0.015 0.000 1.164 23 D HN 0.572 nan 8.370 nan 0.000 0.462 24 I N 3.806 124.384 120.570 0.013 0.000 2.335 24 I HA -0.248 3.923 4.170 0.001 0.000 0.251 24 I C 1.555 177.681 176.117 0.016 0.000 1.129 24 I CA 0.914 62.230 61.300 0.028 0.000 1.402 24 I CB 0.256 38.273 38.000 0.028 0.000 1.069 24 I HN 0.405 nan 8.210 nan 0.000 0.424 25 V N 0.990 120.905 119.914 0.002 0.000 2.358 25 V HA -0.234 3.887 4.120 0.001 0.000 0.246 25 V C 2.510 178.599 176.094 -0.008 0.000 1.047 25 V CA 1.538 63.835 62.300 -0.005 0.000 1.035 25 V CB -0.757 31.061 31.823 -0.007 0.000 0.658 25 V HN 0.339 nan 8.190 nan 0.000 0.452 26 K N 0.100 120.495 120.400 -0.009 0.000 2.057 26 K HA -0.189 4.132 4.320 0.001 0.000 0.207 26 K C 2.121 178.712 176.600 -0.015 0.000 1.049 26 K CA 1.481 57.758 56.287 -0.016 0.000 0.931 26 K CB -0.346 32.141 32.500 -0.021 0.000 0.714 26 K HN 0.469 nan 8.250 nan 0.000 0.440 27 E N 1.174 121.375 120.200 0.002 0.000 2.077 27 E HA -0.111 4.240 4.350 0.001 0.000 0.193 27 E C 1.776 178.383 176.600 0.012 0.000 0.989 27 E CA 1.521 57.937 56.400 0.028 0.000 0.800 27 E CB -0.230 29.520 29.700 0.083 0.000 0.746 27 E HN 0.227 nan 8.360 nan 0.000 0.452 28 A N 0.391 123.214 122.820 0.005 0.000 1.902 28 A HA -0.256 4.065 4.320 0.001 0.000 0.217 28 A C 2.176 179.725 177.584 -0.058 0.000 1.181 28 A CA 1.846 53.867 52.037 -0.025 0.000 0.623 28 A CB -0.656 18.334 19.000 -0.017 0.000 0.818 28 A HN 0.386 nan 8.150 nan 0.000 0.443 29 Q N 0.024 119.798 119.800 -0.043 0.000 2.124 29 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 29 Q C 2.489 178.450 176.000 -0.065 0.000 0.977 29 Q CA 2.012 57.786 55.803 -0.048 0.000 0.850 29 Q CB -0.262 28.456 28.738 -0.033 0.000 0.901 29 Q HN 0.872 nan 8.270 nan 0.000 0.429 30 S N -0.062 115.599 115.700 -0.065 0.000 2.395 30 S HA 0.040 4.510 4.470 0.001 0.000 0.225 30 S C 2.026 176.543 174.600 -0.138 0.000 1.027 30 S CA 0.656 58.809 58.200 -0.079 0.000 0.965 30 S CB -0.033 63.134 63.200 -0.054 0.000 0.812 30 S HN 0.336 nan 8.310 nan 0.000 0.482 31 A N 1.571 124.274 122.820 -0.194 0.000 2.081 31 A HA 0.276 4.597 4.320 0.001 0.000 0.214 31 A C 0.987 178.315 177.584 -0.428 0.000 1.158 31 A CA 0.512 52.303 52.037 -0.412 0.000 0.724 31 A CB -0.849 17.759 19.000 -0.654 0.000 0.826 31 A HN 0.595 nan 8.150 nan 0.000 0.463 32 N N -0.430 118.115 118.700 -0.259 0.000 2.669 32 N HA -0.107 4.633 4.740 0.001 0.000 0.266 32 N C -2.467 172.892 175.510 -0.252 0.000 1.024 32 N CA 0.834 53.760 53.050 -0.206 0.000 0.766 32 N CB -0.643 37.745 38.487 -0.164 0.000 0.898 32 N HN 0.354 nan 8.380 nan 0.000 0.548 36 I N 4.076 124.586 120.570 -0.100 0.000 2.441 36 I HA 0.692 4.863 4.170 0.001 0.000 0.295 36 I C -0.656 175.343 176.117 -0.196 0.000 0.994 36 I CA -0.813 60.419 61.300 -0.113 0.000 1.144 36 I CB 1.936 39.886 38.000 -0.083 0.000 1.314 36 I HN 0.458 nan 8.210 nan 0.000 0.445 37 V N 6.709 126.492 119.914 -0.219 0.000 2.432 37 V HA 0.250 4.371 4.120 0.001 0.000 0.275 37 V C 0.004 175.976 176.094 -0.204 0.000 1.043 37 V CA -0.496 61.645 62.300 -0.266 0.000 0.925 37 V CB 1.313 32.914 31.823 -0.370 0.000 0.985 37 V HN 0.702 nan 8.190 nan 0.000 0.466 38 N N 3.709 122.257 118.700 -0.254 0.000 2.456 38 N HA 0.458 5.198 4.740 0.001 0.000 0.288 38 N C -0.020 175.442 175.510 -0.081 0.000 1.059 38 N CA -0.337 52.601 53.050 -0.187 0.000 0.946 38 N CB 1.646 39.961 38.487 -0.287 0.000 1.150 38 N HN 0.789 nan 8.380 nan 0.000 0.479 39 A N 2.703 125.473 122.820 -0.084 0.000 2.915 39 A HA 0.567 4.888 4.320 0.001 0.000 0.292 39 A C 0.396 177.981 177.584 0.002 0.000 1.632 39 A CA -0.401 51.536 52.037 -0.167 0.000 1.337 39 A CB -1.172 17.618 19.000 -0.351 0.000 1.111 39 A HN 0.778 nan 8.150 nan 0.000 0.569 40 A N 2.769 125.668 122.820 0.132 0.000 2.246 40 A HA 0.660 4.981 4.320 0.001 0.000 0.291 40 A C 0.378 178.173 177.584 0.352 0.000 1.103 40 A CA -0.338 51.877 52.037 0.297 0.000 0.844 40 A CB 0.300 19.487 19.000 0.311 0.000 1.136 40 A HN 0.937 nan 8.150 nan 0.000 0.500 41 N N -1.712 117.158 118.700 0.283 0.000 2.619 41 N HA 0.415 5.156 4.740 0.001 0.000 0.294 41 N C 0.459 175.998 175.510 0.048 0.000 1.279 41 N CA -0.238 52.918 53.050 0.176 0.000 0.867 41 N CB 0.452 39.018 38.487 0.131 0.000 1.329 41 N HN 0.610 nan 8.380 nan 0.000 0.557 42 I N -3.896 116.623 120.570 -0.084 0.000 2.756 42 I HA -0.011 4.159 4.170 0.001 0.000 0.262 42 I C 0.423 176.359 176.117 -0.302 0.000 1.225 42 I CA 1.005 62.177 61.300 -0.213 0.000 1.472 42 I CB -0.402 37.408 38.000 -0.316 0.000 1.094 42 I HN 0.424 nan 8.210 nan 0.000 0.454 43 H N 1.986 121.062 119.070 0.010 0.000 2.551 43 H HA 0.366 4.923 4.556 0.001 0.000 0.271 43 H C 1.041 176.326 175.328 -0.072 0.000 0.984 43 H CA -0.114 55.923 56.048 -0.017 0.000 1.164 43 H CB 0.302 30.046 29.762 -0.031 0.000 1.437 43 H HN 0.308 nan 8.280 nan 0.000 0.550 44 L N 1.230 122.439 121.223 -0.023 0.000 3.833 44 L HA -0.285 4.056 4.340 0.001 0.000 0.447 44 L C -0.200 176.337 176.870 -0.554 0.000 1.213 44 L CA 0.833 55.540 54.840 -0.222 0.000 0.801 44 L CB -1.322 40.615 42.059 -0.203 0.000 1.676 44 L HN 0.160 nan 8.230 nan 0.000 0.883 45 K N 0.830 121.060 120.400 -0.283 0.000 2.264 45 K HA 0.304 4.625 4.320 0.001 0.000 0.277 45 K C 0.136 176.619 176.600 -0.195 0.000 1.067 45 K CA -0.707 55.427 56.287 -0.254 0.000 0.900 45 K CB 0.712 33.170 32.500 -0.070 0.000 1.124 45 K HN 0.111 nan 8.250 nan 0.000 0.469 46 H N 2.344 121.454 119.070 0.067 0.000 2.820 46 H HA 0.071 4.627 4.556 0.001 0.000 0.248 46 H C 1.183 176.549 175.328 0.064 0.000 1.714 46 H CA -0.283 55.813 56.048 0.079 0.000 1.334 46 H CB 0.436 30.243 29.762 0.075 0.000 1.693 46 H HN 0.908 nan 8.280 nan 0.000 0.548 47 G N 0.925 109.811 108.800 0.143 0.000 2.441 47 G HA2 0.187 4.148 3.960 0.001 0.000 0.212 47 G HA3 0.187 4.148 3.960 0.001 0.000 0.212 47 G C 0.762 175.718 174.900 0.094 0.000 1.164 47 G CA 0.572 45.726 45.100 0.091 0.000 0.811 47 G HN 0.672 nan 8.290 nan 0.000 0.535 48 G N -2.718 106.153 108.800 0.118 0.000 2.663 48 G HA2 0.595 4.556 3.960 0.001 0.000 0.299 48 G HA3 0.595 4.556 3.960 0.001 0.000 0.299 48 G C 0.380 175.356 174.900 0.127 0.000 1.372 48 G CA 0.251 45.413 45.100 0.103 0.000 0.781 48 G HN 1.323 nan 8.290 nan 0.000 0.491 49 G N -1.392 107.472 108.800 0.107 0.000 2.582 49 G HA2 -0.129 3.832 3.960 0.001 0.000 0.288 49 G HA3 -0.129 3.832 3.960 0.001 0.000 0.288 49 G C 1.292 176.239 174.900 0.079 0.000 1.247 49 G CA 1.191 46.356 45.100 0.108 0.000 0.972 49 G HN 1.549 nan 8.290 nan 0.000 0.557 50 V N 1.138 121.088 119.914 0.060 0.000 2.295 50 V HA -0.030 4.091 4.120 0.001 0.000 0.246 50 V C 3.467 179.576 176.094 0.024 0.000 1.049 50 V CA 3.465 65.778 62.300 0.022 0.000 1.024 50 V CB -1.383 30.429 31.823 -0.018 0.000 0.648 50 V HN 1.496 nan 8.190 nan 0.000 0.447 51 A N 0.462 123.322 122.820 0.066 0.000 1.908 51 A HA -0.133 4.188 4.320 0.001 0.000 0.218 51 A C 2.427 180.056 177.584 0.075 0.000 1.181 51 A CA 2.069 54.147 52.037 0.068 0.000 0.627 51 A CB -1.302 17.849 19.000 0.251 0.000 0.818 51 A HN 0.542 nan 8.150 nan 0.000 0.445 52 G N -0.607 108.262 108.800 0.114 0.000 2.440 52 G HA2 -0.013 3.948 3.960 0.001 0.000 0.218 52 G HA3 -0.013 3.948 3.960 0.001 0.000 0.218 52 G C 1.742 176.671 174.900 0.049 0.000 1.154 52 G CA 1.557 46.713 45.100 0.094 0.000 0.767 52 G HN 0.809 nan 8.290 nan 0.000 0.552 53 A N 0.647 123.487 122.820 0.033 0.000 1.858 53 A HA 0.094 4.415 4.320 0.001 0.000 0.216 53 A C 2.459 180.041 177.584 -0.004 0.000 1.190 53 A CA 1.315 53.361 52.037 0.014 0.000 0.617 53 A CB -0.481 18.527 19.000 0.013 0.000 0.827 53 A HN 0.341 nan 8.150 nan 0.000 0.443 54 L N -0.438 120.772 121.223 -0.022 0.000 1.989 54 L HA -0.249 4.092 4.340 0.001 0.000 0.211 54 L C 2.609 179.449 176.870 -0.049 0.000 1.071 54 L CA 1.911 56.723 54.840 -0.046 0.000 0.749 54 L CB -0.750 41.257 42.059 -0.087 0.000 0.890 54 L HN 0.551 nan 8.230 nan 0.000 0.431 55 N N 0.603 119.273 118.700 -0.050 0.000 2.069 55 N HA -0.261 4.479 4.740 0.001 0.000 0.191 55 N C 1.837 177.337 175.510 -0.016 0.000 1.031 55 N CA 1.630 54.663 53.050 -0.028 0.000 0.852 55 N CB -0.124 38.397 38.487 0.056 0.000 1.018 55 N HN 0.165 nan 8.380 nan 0.000 0.423 56 K N -0.064 120.336 120.400 0.001 0.000 2.063 56 K HA -0.097 4.224 4.320 0.001 0.000 0.208 56 K C 1.775 178.368 176.600 -0.011 0.000 1.048 56 K CA 1.382 57.669 56.287 -0.000 0.000 0.928 56 K CB -0.358 32.147 32.500 0.008 0.000 0.713 56 K HN 0.243 nan 8.250 nan 0.000 0.442 57 A N 0.862 123.674 122.820 -0.014 0.000 2.019 57 A HA -0.125 4.196 4.320 0.001 0.000 0.219 57 A C 1.977 179.549 177.584 -0.019 0.000 1.164 57 A CA 2.094 54.123 52.037 -0.014 0.000 0.644 57 A CB -0.837 18.155 19.000 -0.013 0.000 0.805 57 A HN 0.648 nan 8.150 nan 0.000 0.449 58 T N -3.455 111.076 114.554 -0.038 0.000 3.169 58 T HA 0.069 4.420 4.350 0.001 0.000 0.250 58 T C 0.611 175.271 174.700 -0.067 0.000 1.111 58 T CA 0.533 62.594 62.100 -0.065 0.000 1.010 58 T CB -0.890 67.880 68.868 -0.163 0.000 0.984 58 T HN 0.640 nan 8.240 nan 0.000 0.537 59 N N 0.798 119.475 118.700 -0.039 0.000 2.721 59 N HA -0.261 4.480 4.740 0.001 0.000 0.249 59 N C 0.988 176.476 175.510 -0.037 0.000 1.072 59 N CA 0.528 53.561 53.050 -0.028 0.000 0.710 59 N CB -1.418 37.058 38.487 -0.019 0.000 0.993 59 N HN 0.982 nan 8.380 nan 0.000 0.547 60 G N -2.147 106.624 108.800 -0.047 0.000 2.176 60 G HA2 -0.197 3.764 3.960 0.001 0.000 0.253 60 G HA3 -0.197 3.764 3.960 0.001 0.000 0.253 60 G C 0.397 175.250 174.900 -0.078 0.000 0.979 60 G CA 0.816 45.894 45.100 -0.037 0.000 0.641 60 G HN 1.055 nan 8.290 nan 0.000 0.530 64 K N 1.298 121.723 120.400 0.041 0.000 2.026 64 K HA -0.166 4.155 4.320 0.001 0.000 0.208 64 K C 1.569 178.216 176.600 0.079 0.000 1.048 64 K CA 1.867 58.180 56.287 0.044 0.000 0.929 64 K CB -0.063 32.454 32.500 0.028 0.000 0.713 64 K HN 0.414 nan 8.250 nan 0.000 0.439 65 E N 0.126 120.396 120.200 0.117 0.000 2.077 65 E HA -0.137 4.214 4.350 0.001 0.000 0.193 65 E C 1.868 178.560 176.600 0.154 0.000 0.989 65 E CA 1.407 57.908 56.400 0.169 0.000 0.800 65 E CB 0.075 29.945 29.700 0.284 0.000 0.746 65 E HN 0.236 nan 8.360 nan 0.000 0.452 66 S N 0.968 116.746 115.700 0.129 0.000 2.356 66 S HA -0.160 4.311 4.470 0.001 0.000 0.223 66 S C 1.479 176.135 174.600 0.093 0.000 1.032 66 S CA 1.322 59.569 58.200 0.077 0.000 1.005 66 S CB -0.337 62.897 63.200 0.057 0.000 0.867 66 S HN 0.326 nan 8.310 nan 0.000 0.449 67 D N 1.458 121.894 120.400 0.060 0.000 2.104 67 D HA -0.106 4.535 4.640 0.001 0.000 0.194 67 D C 1.634 177.970 176.300 0.060 0.000 0.994 67 D CA 1.091 55.117 54.000 0.043 0.000 0.830 67 D CB -0.496 40.320 40.800 0.026 0.000 0.959 67 D HN 0.270 nan 8.370 nan 0.000 0.452 68 D N -0.674 119.771 120.400 0.075 0.000 2.117 68 D HA -0.166 4.475 4.640 0.001 0.000 0.197 68 D C 1.952 178.289 176.300 0.062 0.000 0.987 68 D CA 0.587 54.624 54.000 0.062 0.000 0.829 68 D CB -0.489 40.354 40.800 0.072 0.000 0.961 68 D HN 0.319 nan 8.370 nan 0.000 0.460 69 Y N 1.412 121.717 120.300 0.009 0.000 2.128 69 Y HA -0.219 4.332 4.550 0.001 0.000 0.284 69 Y C 2.153 178.052 175.900 -0.002 0.000 1.154 69 Y CA 1.381 59.483 58.100 0.003 0.000 1.149 69 Y CB -0.147 38.310 38.460 -0.006 0.000 0.976 69 Y HN -0.126 nan 8.280 nan 0.000 0.505 70 I N 0.644 121.281 120.570 0.111 0.000 2.226 70 I HA -0.277 3.894 4.170 0.001 0.000 0.245 70 I C 2.169 178.255 176.117 -0.051 0.000 1.100 70 I CA 1.584 62.907 61.300 0.038 0.000 1.374 70 I CB -1.181 36.879 38.000 0.101 0.000 1.057 70 I HN 0.299 nan 8.210 nan 0.000 0.413 71 K N 0.333 120.713 120.400 -0.033 0.000 2.063 71 K HA -0.183 4.138 4.320 0.001 0.000 0.208 71 K C 2.048 178.603 176.600 -0.076 0.000 1.048 71 K CA 1.275 57.539 56.287 -0.039 0.000 0.928 71 K CB -0.138 32.351 32.500 -0.018 0.000 0.713 71 K HN 0.134 nan 8.250 nan 0.000 0.442 72 L N 0.329 121.477 121.223 -0.126 0.000 2.162 72 L HA -0.061 4.279 4.340 0.001 0.000 0.205 72 L C 1.066 177.818 176.870 -0.197 0.000 1.086 72 L CA 1.657 56.410 54.840 -0.145 0.000 0.778 72 L CB -0.154 41.818 42.059 -0.144 0.000 0.928 72 L HN 0.154 nan 8.230 nan 0.000 0.446 73 N N -1.431 117.067 118.700 -0.337 0.000 2.227 73 N HA 0.385 5.125 4.740 0.001 0.000 0.196 73 N C 0.455 175.835 175.510 -0.218 0.000 1.142 73 N CA 0.483 53.312 53.050 -0.369 0.000 0.887 73 N CB 0.851 38.867 38.487 -0.785 0.000 1.022 73 N HN 0.253 nan 8.380 nan 0.000 0.500 74 G N 1.585 110.292 108.800 -0.154 0.000 2.795 74 G HA2 -0.176 3.785 3.960 0.001 0.000 0.664 74 G HA3 -0.176 3.785 3.960 0.001 0.000 0.664 74 G C -2.783 172.126 174.900 0.015 0.000 1.381 74 G CA -1.053 44.020 45.100 -0.045 0.000 0.853 74 G HN -0.014 nan 8.290 nan 0.000 0.545 75 P HA 0.353 nan 4.420 nan 0.000 0.270 75 P C 0.775 178.093 177.300 0.030 0.000 1.223 75 P CA -0.192 62.916 63.100 0.014 0.000 0.785 75 P CB 0.504 32.162 31.700 -0.070 0.000 0.923 76 L N 0.602 121.838 121.223 0.022 0.000 2.543 76 L HA 0.373 4.714 4.340 0.001 0.000 0.231 76 L C 1.361 178.224 176.870 -0.012 0.000 1.194 76 L CA -0.263 54.598 54.840 0.035 0.000 0.823 76 L CB -0.021 42.061 42.059 0.038 0.000 1.374 76 L HN 0.472 nan 8.230 nan 0.000 0.507 77 T N -2.626 111.932 114.554 0.007 0.000 2.932 77 T HA 0.511 4.862 4.350 0.001 0.000 0.289 77 T C -0.330 174.374 174.700 0.007 0.000 1.039 77 T CA -0.812 61.286 62.100 -0.003 0.000 1.024 77 T CB 1.631 70.503 68.868 0.008 0.000 1.090 77 T HN 0.157 nan 8.240 nan 0.000 0.496 78 V N 2.054 121.971 119.914 0.006 0.000 2.599 78 V HA 0.429 4.550 4.120 0.001 0.000 0.300 78 V C 1.765 177.872 176.094 0.021 0.000 1.034 78 V CA 1.457 63.770 62.300 0.022 0.000 1.115 78 V CB -0.069 31.767 31.823 0.023 0.000 0.934 78 V HN 1.497 nan 8.190 nan 0.000 0.485 79 G N 3.456 112.269 108.800 0.021 0.000 2.194 79 G HA2 -0.133 3.827 3.960 0.001 0.000 0.236 79 G HA3 -0.133 3.827 3.960 0.001 0.000 0.236 79 G C 0.480 175.392 174.900 0.021 0.000 0.987 79 G CA -0.066 45.041 45.100 0.011 0.000 0.635 79 G HN 1.325 nan 8.290 nan 0.000 0.520 80 G N -0.446 108.372 108.800 0.030 0.000 2.511 80 G HA2 0.854 4.815 3.960 0.001 0.000 0.316 80 G HA3 0.854 4.815 3.960 0.001 0.000 0.316 80 G C 0.047 174.977 174.900 0.049 0.000 1.210 80 G CA 0.698 45.823 45.100 0.040 0.000 0.969 80 G HN 1.740 nan 8.290 nan 0.000 0.492 81 S N -2.564 113.168 115.700 0.053 0.000 2.596 81 S HA 0.655 5.126 4.470 0.001 0.000 0.270 81 S C -0.583 174.034 174.600 0.029 0.000 1.155 81 S CA -0.464 57.767 58.200 0.050 0.000 0.827 81 S CB 1.123 64.360 63.200 0.061 0.000 1.130 81 S HN 1.823 nan 8.310 nan 0.000 0.467 82 C N 0.812 120.105 119.300 -0.011 0.000 2.898 82 C HA 0.876 5.337 4.460 0.001 0.000 0.304 82 C C -0.880 174.088 174.990 -0.036 0.000 1.237 82 C CA -0.895 58.079 59.018 -0.073 0.000 1.529 82 C CB 0.224 27.751 27.740 -0.355 0.000 2.021 82 C HN 1.050 nan 8.230 nan 0.000 0.474 83 L N 2.667 123.878 121.223 -0.021 0.000 2.264 83 L HA 0.777 5.118 4.340 0.001 0.000 0.289 83 L C -0.490 176.386 176.870 0.009 0.000 1.044 83 L CA -0.054 54.785 54.840 -0.002 0.000 0.807 83 L CB 0.610 42.669 42.059 -0.001 0.000 1.192 83 L HN 0.860 nan 8.230 nan 0.000 0.425 84 L N 1.965 123.215 121.223 0.045 0.000 2.170 84 L HA 0.537 4.878 4.340 0.001 0.000 0.247 84 L C 0.137 177.000 176.870 -0.010 0.000 1.078 84 L CA -0.986 53.886 54.840 0.055 0.000 0.936 84 L CB 1.995 44.139 42.059 0.142 0.000 1.528 84 L HN 0.516 nan 8.230 nan 0.000 0.455 85 S N -0.616 115.038 115.700 -0.078 0.000 2.572 85 S HA 0.184 4.655 4.470 0.001 0.000 0.279 85 S C 0.852 175.296 174.600 -0.261 0.000 1.341 85 S CA 0.192 58.228 58.200 -0.274 0.000 1.043 85 S CB 1.078 63.914 63.200 -0.607 0.000 0.887 85 S HN 0.733 nan 8.310 nan 0.000 0.516 86 G N 1.609 110.280 108.800 -0.215 0.000 3.042 86 G HA2 0.300 4.261 3.960 0.001 0.000 0.212 86 G HA3 0.300 4.261 3.960 0.001 0.000 0.212 86 G C 0.362 175.250 174.900 -0.021 0.000 1.166 86 G CA 0.426 45.470 45.100 -0.093 0.000 0.767 86 G HN 0.999 nan 8.290 nan 0.000 0.546 87 H N 0.355 119.417 119.070 -0.013 0.000 1.452 87 H HA -0.257 4.299 4.556 0.001 0.000 0.090 87 H C 1.733 177.050 175.328 -0.018 0.000 0.789 87 H CA 1.707 57.750 56.048 -0.008 0.000 1.901 87 H CB -0.808 28.954 29.762 -0.000 0.000 2.257 87 H HN 0.406 nan 8.280 nan 0.000 0.961 88 N N 1.864 120.645 118.700 0.135 0.000 2.461 88 N HA 0.000 4.741 4.740 0.001 0.000 0.188 88 N C 1.144 176.665 175.510 0.018 0.000 1.134 88 N CA 1.036 54.115 53.050 0.048 0.000 0.878 88 N CB 0.302 38.812 38.487 0.037 0.000 0.972 88 N HN 0.470 nan 8.380 nan 0.000 0.456 89 L N -0.461 120.776 121.223 0.024 0.000 2.357 89 L HA 0.398 4.739 4.340 0.001 0.000 0.211 89 L C 0.984 177.835 176.870 -0.032 0.000 1.075 89 L CA 0.428 55.264 54.840 -0.007 0.000 0.830 89 L CB 0.027 42.084 42.059 -0.003 0.000 0.996 89 L HN 0.224 nan 8.230 nan 0.000 0.467 90 A N -1.651 121.148 122.820 -0.037 0.000 2.586 90 A HA 0.408 4.729 4.320 0.001 0.000 0.290 90 A C -0.034 177.512 177.584 -0.063 0.000 1.086 90 A CA -0.643 51.360 52.037 -0.056 0.000 0.665 90 A CB 0.948 19.913 19.000 -0.059 0.000 1.279 90 A HN -0.203 nan 8.150 nan 0.000 0.423 91 K N 0.110 120.470 120.400 -0.066 0.000 2.026 91 K HA -0.024 4.297 4.320 0.001 0.000 0.208 91 K C 0.144 176.694 176.600 -0.084 0.000 1.048 91 K CA 1.477 57.723 56.287 -0.068 0.000 0.929 91 K CB -0.301 32.166 32.500 -0.056 0.000 0.713 91 K HN 0.592 nan 8.250 nan 0.000 0.439 92 K N -0.617 119.736 120.400 -0.079 0.000 2.385 92 K HA 0.312 4.632 4.320 0.001 0.000 0.248 92 K C -1.101 175.435 176.600 -0.107 0.000 0.955 92 K CA -0.652 55.583 56.287 -0.087 0.000 0.816 92 K CB 2.617 35.077 32.500 -0.068 0.000 1.250 92 K HN -0.019 nan 8.250 nan 0.000 0.434 93 C N 2.928 122.153 119.300 -0.124 0.000 2.340 93 C HA 0.500 4.961 4.460 0.001 0.000 0.323 93 C C -1.002 173.839 174.990 -0.248 0.000 1.260 93 C CA -0.812 58.073 59.018 -0.221 0.000 1.464 93 C CB -0.149 27.417 27.740 -0.290 0.000 2.156 93 C HN 0.774 nan 8.230 nan 0.000 0.476 94 L N 7.665 128.734 121.223 -0.256 0.000 2.282 94 L HA 0.432 4.772 4.340 0.001 0.000 0.287 94 L C 0.121 176.852 176.870 -0.231 0.000 1.075 94 L CA 0.442 55.170 54.840 -0.185 0.000 0.839 94 L CB -0.163 41.799 42.059 -0.161 0.000 1.219 94 L HN 0.670 nan 8.230 nan 0.000 0.434 95 H N 5.104 124.130 119.070 -0.073 0.000 3.015 95 H HA 0.246 4.803 4.556 0.001 0.000 0.268 95 H C -0.633 174.684 175.328 -0.018 0.000 1.113 95 H CA -0.214 55.808 56.048 -0.043 0.000 1.479 95 H CB 0.703 30.440 29.762 -0.043 0.000 1.493 95 H HN 0.318 nan 8.280 nan 0.000 0.486 96 V N 4.965 124.923 119.914 0.073 0.000 2.398 96 V HA 0.097 4.218 4.120 0.001 0.000 0.286 96 V C 0.366 176.497 176.094 0.061 0.000 1.026 96 V CA -0.821 61.523 62.300 0.074 0.000 0.868 96 V CB 2.052 33.949 31.823 0.123 0.000 0.982 96 V HN 0.421 nan 8.190 nan 0.000 0.443 97 V N 4.797 124.750 119.914 0.065 0.000 2.304 97 V HA 0.495 4.616 4.120 0.001 0.000 0.262 97 V C 0.972 177.104 176.094 0.065 0.000 1.061 97 V CA -0.223 62.134 62.300 0.094 0.000 0.872 97 V CB 0.838 32.715 31.823 0.089 0.000 1.077 97 V HN 0.961 nan 8.190 nan 0.000 0.480 98 G N 6.126 114.959 108.800 0.055 0.000 2.507 98 G HA2 0.510 4.471 3.960 0.001 0.000 0.271 98 G HA3 0.510 4.471 3.960 0.001 0.000 0.271 98 G C -2.517 172.510 174.900 0.213 0.000 1.189 98 G CA -1.301 43.818 45.100 0.032 0.000 0.859 98 G HN 0.514 nan 8.290 nan 0.000 0.542 99 P HA 0.015 nan 4.420 nan 0.000 0.267 99 P C -0.676 176.764 177.300 0.232 0.000 1.205 99 P CA -0.362 62.822 63.100 0.139 0.000 0.765 99 P CB 0.920 32.665 31.700 0.076 0.000 0.828 100 N N 3.545 122.286 118.700 0.068 0.000 2.462 100 N HA 0.082 4.823 4.740 0.001 0.000 0.242 100 N C 0.920 176.386 175.510 -0.073 0.000 1.010 100 N CA -0.339 52.619 53.050 -0.152 0.000 0.939 100 N CB 0.080 38.160 38.487 -0.677 0.000 1.127 100 N HN 0.083 nan 8.380 nan 0.000 0.509 101 L N 3.037 124.263 121.223 0.006 0.000 2.191 101 L HA -0.019 4.322 4.340 0.001 0.000 0.212 101 L C 1.674 178.532 176.870 -0.021 0.000 1.103 101 L CA 1.050 55.896 54.840 0.009 0.000 0.769 101 L CB -0.486 41.597 42.059 0.039 0.000 0.908 101 L HN 0.560 nan 8.230 nan 0.000 0.438 102 N N -0.645 118.025 118.700 -0.050 0.000 2.515 102 N HA 0.041 4.782 4.740 0.001 0.000 0.185 102 N C 1.315 176.777 175.510 -0.079 0.000 1.109 102 N CA 0.924 53.940 53.050 -0.057 0.000 0.903 102 N CB 0.211 38.664 38.487 -0.056 0.000 0.969 102 N HN 0.302 nan 8.380 nan 0.000 0.450 103 A N -0.489 122.269 122.820 -0.103 0.000 2.465 103 A HA 0.508 4.829 4.320 0.001 0.000 0.255 103 A C 1.301 178.855 177.584 -0.049 0.000 1.274 103 A CA 0.291 52.276 52.037 -0.086 0.000 0.920 103 A CB -0.051 18.875 19.000 -0.124 0.000 1.033 103 A HN 0.177 nan 8.150 nan 0.000 0.516 104 G N -0.198 108.580 108.800 -0.036 0.000 2.136 104 G HA2 -0.228 3.733 3.960 0.001 0.000 0.242 104 G HA3 -0.228 3.733 3.960 0.001 0.000 0.242 104 G C -0.128 174.765 174.900 -0.011 0.000 0.989 104 G CA 0.430 45.519 45.100 -0.018 0.000 0.682 104 G HN 0.617 nan 8.290 nan 0.000 0.522 105 E N -0.017 120.175 120.200 -0.014 0.000 2.280 105 E HA 0.436 4.787 4.350 0.001 0.000 0.264 105 E C -0.513 176.095 176.600 0.014 0.000 1.064 105 E CA -0.766 55.634 56.400 0.000 0.000 0.900 105 E CB 0.880 30.580 29.700 0.000 0.000 1.123 105 E HN 0.123 nan 8.360 nan 0.000 0.418 106 D N 1.641 122.052 120.400 0.018 0.000 2.316 106 D HA 0.012 4.653 4.640 0.001 0.000 0.245 106 D C 0.582 176.899 176.300 0.029 0.000 1.171 106 D CA -0.263 53.749 54.000 0.020 0.000 0.856 106 D CB 0.952 41.762 40.800 0.016 0.000 1.090 106 D HN 0.309 nan 8.370 nan 0.000 0.476 107 I N 3.937 124.526 120.570 0.032 0.000 2.502 107 I HA -0.262 3.909 4.170 0.001 0.000 0.258 107 I C 1.794 177.931 176.117 0.033 0.000 1.172 107 I CA 1.609 62.932 61.300 0.039 0.000 1.430 107 I CB -0.091 37.932 38.000 0.038 0.000 1.086 107 I HN 0.508 nan 8.210 nan 0.000 0.440 108 Q N -0.386 119.429 119.800 0.026 0.000 2.364 108 Q HA -0.067 4.274 4.340 0.001 0.000 0.207 108 Q C 1.907 177.920 176.000 0.022 0.000 0.970 108 Q CA 0.917 56.734 55.803 0.022 0.000 0.888 108 Q CB -0.182 28.567 28.738 0.017 0.000 0.951 108 Q HN 0.512 nan 8.270 nan 0.000 0.469 109 L N 0.229 121.465 121.223 0.022 0.000 2.610 109 L HA -0.073 4.268 4.340 0.001 0.000 0.232 109 L C 1.752 178.628 176.870 0.011 0.000 1.149 109 L CA -0.196 54.655 54.840 0.018 0.000 0.872 109 L CB -0.076 41.994 42.059 0.019 0.000 0.992 109 L HN 0.260 nan 8.230 nan 0.000 0.447 110 L N 0.438 121.673 121.223 0.021 0.000 2.083 110 L HA -0.219 4.122 4.340 0.001 0.000 0.209 110 L C 2.517 179.420 176.870 0.055 0.000 1.083 110 L CA 1.799 56.649 54.840 0.018 0.000 0.752 110 L CB -0.555 41.544 42.059 0.065 0.000 0.899 110 L HN 0.194 nan 8.230 nan 0.000 0.433 111 K N -0.700 119.740 120.400 0.067 0.000 2.032 111 K HA -0.195 4.126 4.320 0.001 0.000 0.209 111 K C 1.993 178.618 176.600 0.042 0.000 1.048 111 K CA 1.500 57.828 56.287 0.070 0.000 0.927 111 K CB -0.261 32.260 32.500 0.034 0.000 0.712 111 K HN 0.398 nan 8.250 nan 0.000 0.441 112 A N 1.059 123.890 122.820 0.018 0.000 1.908 112 A HA -0.146 4.175 4.320 0.001 0.000 0.218 112 A C 2.334 179.913 177.584 -0.008 0.000 1.181 112 A CA 2.026 54.069 52.037 0.011 0.000 0.627 112 A CB -0.846 18.161 19.000 0.011 0.000 0.818 112 A HN 0.530 nan 8.150 nan 0.000 0.445 113 A N -1.453 121.334 122.820 -0.054 0.000 1.877 113 A HA -0.122 4.199 4.320 0.001 0.000 0.216 113 A C 2.097 179.554 177.584 -0.213 0.000 1.186 113 A CA 1.538 53.500 52.037 -0.125 0.000 0.620 113 A CB -0.883 17.994 19.000 -0.205 0.000 0.822 113 A HN 0.619 nan 8.150 nan 0.000 0.443 114 Y N 0.234 120.391 120.300 -0.238 0.000 2.333 114 Y HA -0.175 4.376 4.550 0.001 0.000 0.290 114 Y C 2.434 178.178 175.900 -0.259 0.000 1.144 114 Y CA 1.397 59.197 58.100 -0.499 0.000 1.228 114 Y CB -0.133 38.037 38.460 -0.482 0.000 0.985 114 Y HN 0.445 nan 8.280 nan 0.000 0.542 115 E N 0.048 120.271 120.200 0.039 0.000 2.160 115 E HA -0.226 4.125 4.350 0.001 0.000 0.195 115 E C 1.652 178.321 176.600 0.114 0.000 0.991 115 E CA 0.972 57.410 56.400 0.064 0.000 0.810 115 E CB -0.198 29.528 29.700 0.043 0.000 0.742 115 E HN 0.563 nan 8.360 nan 0.000 0.466 116 N N 0.333 119.118 118.700 0.141 0.000 2.289 116 N HA -0.141 4.600 4.740 0.001 0.000 0.184 116 N C 1.536 177.227 175.510 0.303 0.000 1.016 116 N CA 0.919 54.084 53.050 0.192 0.000 0.872 116 N CB -0.224 38.372 38.487 0.182 0.000 0.973 116 N HN 0.256 nan 8.380 nan 0.000 0.433 117 F N 1.513 121.492 119.950 0.048 0.000 2.216 117 F HA -0.065 4.462 4.527 0.001 0.000 0.300 117 F C 1.818 177.634 175.800 0.028 0.000 1.085 117 F CA 0.205 58.233 58.000 0.047 0.000 1.326 117 F CB -0.017 39.038 39.000 0.092 0.000 1.027 117 F HN 0.017 nan 8.300 nan 0.000 0.497 118 N N 0.153 118.987 118.700 0.222 0.000 2.573 118 N HA -0.119 4.622 4.740 0.001 0.000 0.187 118 N C 1.828 177.386 175.510 0.080 0.000 1.107 118 N CA 1.212 54.332 53.050 0.117 0.000 0.918 118 N CB -0.370 38.167 38.487 0.084 0.000 0.966 118 N HN 0.254 nan 8.380 nan 0.000 0.448 119 S N -0.927 114.822 115.700 0.083 0.000 2.522 119 S HA 0.065 4.535 4.470 0.001 0.000 0.227 119 S C 0.645 175.263 174.600 0.030 0.000 0.986 119 S CA 0.225 58.455 58.200 0.051 0.000 0.929 119 S CB 0.325 63.555 63.200 0.050 0.000 0.769 119 S HN 0.034 nan 8.310 nan 0.000 0.529 120 Q N 0.620 120.435 119.800 0.024 0.000 2.394 120 Q HA 0.380 4.721 4.340 0.001 0.000 0.273 120 Q C -0.516 175.489 176.000 0.008 0.000 1.089 120 Q CA -0.572 55.232 55.803 0.001 0.000 0.812 120 Q CB 1.915 30.633 28.738 -0.034 0.000 1.353 120 Q HN 0.109 nan 8.270 nan 0.000 0.438 121 D N 0.489 120.894 120.400 0.009 0.000 2.149 121 D HA 0.087 4.728 4.640 0.001 0.000 0.201 121 D C 0.309 176.619 176.300 0.017 0.000 0.972 121 D CA 1.262 55.271 54.000 0.015 0.000 0.835 121 D CB 0.734 41.545 40.800 0.018 0.000 0.966 121 D HN 0.379 nan 8.370 nan 0.000 0.476 122 I N 0.882 121.466 120.570 0.023 0.000 2.534 122 I HA 0.262 4.433 4.170 0.001 0.000 0.288 122 I C -1.331 174.802 176.117 0.026 0.000 1.077 122 I CA -0.646 60.684 61.300 0.051 0.000 1.051 122 I CB 2.101 40.176 38.000 0.126 0.000 1.234 122 I HN -0.296 nan 8.210 nan 0.000 0.425 123 L N 6.306 127.523 121.223 -0.010 0.000 2.408 123 L HA 0.518 4.859 4.340 0.001 0.000 0.268 123 L C -0.690 176.156 176.870 -0.041 0.000 0.986 123 L CA -0.528 54.263 54.840 -0.081 0.000 0.820 123 L CB 2.049 43.944 42.059 -0.275 0.000 1.303 123 L HN 0.379 nan 8.230 nan 0.000 0.411 124 L N 2.899 124.131 121.223 0.015 0.000 2.275 124 L HA 0.932 5.273 4.340 0.001 0.000 0.288 124 L C -0.285 176.576 176.870 -0.015 0.000 1.046 124 L CA 0.109 54.988 54.840 0.066 0.000 0.805 124 L CB 0.918 43.096 42.059 0.198 0.000 1.193 124 L HN 0.790 nan 8.230 nan 0.000 0.426 125 A N 6.334 129.174 122.820 0.034 0.000 2.572 125 A HA 0.912 5.233 4.320 0.001 0.000 0.295 125 A C -2.988 174.666 177.584 0.116 0.000 1.072 125 A CA -1.181 50.870 52.037 0.023 0.000 0.691 125 A CB 1.610 20.602 19.000 -0.013 0.000 1.291 125 A HN 0.533 nan 8.150 nan 0.000 0.404 126 P HA 0.473 nan 4.420 nan 0.000 0.278 126 P C -0.687 176.706 177.300 0.155 0.000 1.266 126 P CA -0.501 62.656 63.100 0.094 0.000 0.807 126 P CB 0.613 32.326 31.700 0.021 0.000 1.094 127 L N 0.879 122.179 121.223 0.127 0.000 2.418 127 L HA 0.158 4.499 4.340 0.001 0.000 0.274 127 L C 0.842 177.744 176.870 0.054 0.000 1.135 127 L CA -0.358 54.580 54.840 0.164 0.000 0.870 127 L CB -0.410 41.726 42.059 0.128 0.000 1.154 127 L HN 0.196 nan 8.230 nan 0.000 0.462 128 L N 3.722 124.942 121.223 -0.005 0.000 2.461 128 L HA 0.032 4.373 4.340 0.001 0.000 0.272 128 L C 1.370 178.144 176.870 -0.160 0.000 1.197 128 L CA 0.084 54.774 54.840 -0.250 0.000 0.836 128 L CB 0.688 42.363 42.059 -0.639 0.000 1.105 128 L HN 0.859 nan 8.230 nan 0.000 0.477 129 S N -0.337 115.217 115.700 -0.242 0.000 3.011 129 S HA -0.231 4.240 4.470 0.001 0.000 0.278 129 S C 0.409 175.060 174.600 0.085 0.000 1.300 129 S CA 1.060 59.259 58.200 -0.001 0.000 1.248 129 S CB -1.141 62.111 63.200 0.086 0.000 1.517 129 S HN 0.903 nan 8.310 nan 0.000 0.685 130 A N 0.801 123.626 122.820 0.008 0.000 2.257 130 A HA 0.819 5.140 4.320 0.001 0.000 0.290 130 A C 1.642 179.280 177.584 0.090 0.000 1.201 130 A CA 0.585 52.659 52.037 0.062 0.000 0.863 130 A CB -0.512 18.518 19.000 0.050 0.000 1.256 130 A HN 1.830 nan 8.150 nan 0.000 0.506 131 G N -0.524 108.330 108.800 0.090 0.000 2.629 131 G HA2 -0.338 3.623 3.960 0.001 0.000 0.313 131 G HA3 -0.338 3.623 3.960 0.001 0.000 0.313 131 G C 1.027 176.017 174.900 0.149 0.000 1.217 131 G CA 1.651 46.812 45.100 0.102 0.000 0.994 131 G HN 1.974 nan 8.290 nan 0.000 0.549 132 I N -1.739 118.949 120.570 0.197 0.000 3.001 132 I HA 0.319 4.490 4.170 0.001 0.000 0.268 132 I C 2.308 178.578 176.117 0.255 0.000 1.267 132 I CA 1.397 62.817 61.300 0.199 0.000 1.472 132 I CB -0.334 37.772 38.000 0.176 0.000 1.089 132 I HN 0.288 nan 8.210 nan 0.000 0.468 133 F N 2.128 122.096 119.950 0.031 0.000 2.780 133 F HA 0.242 4.769 4.527 0.001 0.000 0.299 133 F C 2.115 177.930 175.800 0.024 0.000 1.146 133 F CA 0.602 58.618 58.000 0.027 0.000 1.428 133 F CB 0.271 39.285 39.000 0.024 0.000 1.115 133 F HN 0.376 nan 8.300 nan 0.000 0.583 134 G N 0.539 109.452 108.800 0.189 0.000 2.179 134 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 134 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 134 G C 0.363 175.320 174.900 0.095 0.000 0.977 134 G CA -0.034 45.131 45.100 0.108 0.000 0.641 134 G HN 0.599 nan 8.290 nan 0.000 0.533 135 A N -0.030 122.859 122.820 0.116 0.000 2.332 135 A HA 0.652 4.973 4.320 0.001 0.000 0.258 135 A C 0.616 178.243 177.584 0.072 0.000 1.087 135 A CA 0.189 52.278 52.037 0.086 0.000 0.802 135 A CB 0.351 19.406 19.000 0.092 0.000 1.042 135 A HN 0.420 nan 8.150 nan 0.000 0.489 136 K N 2.175 122.609 120.400 0.057 0.000 2.412 136 K HA 0.162 4.483 4.320 0.001 0.000 0.284 136 K C -1.678 174.952 176.600 0.051 0.000 1.046 136 K CA -1.293 55.023 56.287 0.048 0.000 0.999 136 K CB 0.698 33.220 32.500 0.037 0.000 0.941 136 K HN 0.440 nan 8.250 nan 0.000 0.474 137 P HA -0.185 nan 4.420 nan 0.000 0.216 137 P C 0.971 178.297 177.300 0.043 0.000 1.150 137 P CA 1.287 64.420 63.100 0.055 0.000 0.837 137 P CB 0.161 31.894 31.700 0.054 0.000 0.786 138 L N -0.679 120.562 121.223 0.031 0.000 2.093 138 L HA -0.175 4.166 4.340 0.001 0.000 0.208 138 L C 2.979 179.855 176.870 0.010 0.000 1.085 138 L CA 1.403 56.253 54.840 0.016 0.000 0.755 138 L CB -0.906 41.159 42.059 0.010 0.000 0.904 138 L HN 0.025 nan 8.230 nan 0.000 0.435 139 Q N -0.248 119.565 119.800 0.020 0.000 2.050 139 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 139 Q C 2.316 178.333 176.000 0.028 0.000 0.980 139 Q CA 2.323 58.138 55.803 0.020 0.000 0.840 139 Q CB -0.331 28.425 28.738 0.029 0.000 0.898 139 Q HN 0.262 nan 8.270 nan 0.000 0.424 140 S N -0.649 115.087 115.700 0.060 0.000 2.370 140 S HA -0.137 4.334 4.470 0.001 0.000 0.226 140 S C 1.763 176.380 174.600 0.028 0.000 1.033 140 S CA 1.231 59.504 58.200 0.121 0.000 1.011 140 S CB -0.488 62.806 63.200 0.158 0.000 0.852 140 S HN 0.504 nan 8.310 nan 0.000 0.457 141 L N 1.792 123.011 121.223 -0.006 0.000 2.046 141 L HA -0.039 4.302 4.340 0.001 0.000 0.208 141 L C 2.408 179.196 176.870 -0.137 0.000 1.077 141 L CA 2.155 56.951 54.840 -0.074 0.000 0.747 141 L CB -1.087 40.956 42.059 -0.026 0.000 0.896 141 L HN 0.309 nan 8.230 nan 0.000 0.432 142 Q N -0.677 119.069 119.800 -0.090 0.000 2.020 142 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 142 Q C 2.145 178.059 176.000 -0.144 0.000 0.982 142 Q CA 2.563 58.311 55.803 -0.092 0.000 0.838 142 Q CB -0.615 28.093 28.738 -0.050 0.000 0.899 142 Q HN 0.417 nan 8.270 nan 0.000 0.423 143 V N -0.219 119.608 119.914 -0.145 0.000 2.332 143 V HA -0.318 3.803 4.120 0.001 0.000 0.248 143 V C 2.541 178.354 176.094 -0.467 0.000 1.055 143 V CA 1.683 63.871 62.300 -0.185 0.000 1.038 143 V CB -0.904 30.905 31.823 -0.023 0.000 0.651 143 V HN 0.656 nan 8.190 nan 0.000 0.450 144 C N -0.206 118.595 119.300 -0.833 0.000 2.413 144 C HA -0.152 4.309 4.460 0.001 0.000 0.276 144 C C 2.740 177.426 174.990 -0.507 0.000 1.236 144 C CA 1.566 59.907 59.018 -1.127 0.000 1.735 144 C CB -0.872 26.282 27.740 -0.977 0.000 2.031 144 C HN 0.417 nan 8.230 nan 0.000 0.474 145 V N 0.291 120.017 119.914 -0.314 0.000 2.427 145 V HA -0.226 3.894 4.120 0.001 0.000 0.248 145 V C 2.478 178.479 176.094 -0.155 0.000 1.051 145 V CA 2.241 64.429 62.300 -0.188 0.000 1.048 145 V CB -0.778 30.969 31.823 -0.127 0.000 0.666 145 V HN 0.640 nan 8.190 nan 0.000 0.456 146 Q N -1.010 118.693 119.800 -0.162 0.000 2.311 146 Q HA -0.090 4.251 4.340 0.001 0.000 0.203 146 Q C 2.055 177.991 176.000 -0.107 0.000 0.954 146 Q CA 1.695 57.431 55.803 -0.112 0.000 0.885 146 Q CB 0.086 28.767 28.738 -0.094 0.000 0.963 146 Q HN 0.632 nan 8.270 nan 0.000 0.471 147 T N -0.820 113.642 114.554 -0.153 0.000 3.056 147 T HA 0.123 4.474 4.350 0.001 0.000 0.243 147 T C 0.408 175.056 174.700 -0.086 0.000 0.995 147 T CA -0.131 61.904 62.100 -0.109 0.000 1.091 147 T CB 0.544 69.349 68.868 -0.105 0.000 0.990 147 T HN -0.120 nan 8.240 nan 0.000 0.464 148 V N 3.216 123.053 119.914 -0.129 0.000 2.470 148 V HA 0.252 4.373 4.120 0.001 0.000 0.276 148 V C 0.994 177.071 176.094 -0.030 0.000 1.040 148 V CA 0.229 62.501 62.300 -0.046 0.000 1.008 148 V CB 0.953 32.760 31.823 -0.028 0.000 0.990 148 V HN 0.328 nan 8.190 nan 0.000 0.477 149 R N 1.679 122.181 120.500 0.002 0.000 2.308 149 R HA 0.104 4.445 4.340 0.001 0.000 0.202 149 R C 1.074 177.371 176.300 -0.004 0.000 0.898 149 R CA 0.343 56.439 56.100 -0.007 0.000 1.046 149 R CB 0.450 30.750 30.300 -0.001 0.000 1.026 149 R HN 0.887 nan 8.270 nan 0.000 0.512 150 T N -1.996 112.567 114.554 0.016 0.000 2.891 150 T HA 0.151 4.502 4.350 0.001 0.000 0.294 150 T C 0.102 174.782 174.700 -0.033 0.000 1.065 150 T CA -0.694 61.409 62.100 0.005 0.000 0.936 150 T CB 0.883 69.769 68.868 0.030 0.000 1.415 150 T HN -0.104 nan 8.240 nan 0.000 0.572 151 Q N 0.273 120.038 119.800 -0.058 0.000 2.398 151 Q HA 0.573 4.914 4.340 0.001 0.000 0.251 151 Q C -1.419 174.459 176.000 -0.203 0.000 0.999 151 Q CA -0.643 55.062 55.803 -0.162 0.000 0.874 151 Q CB 1.025 29.681 28.738 -0.137 0.000 1.215 151 Q HN 0.583 nan 8.270 nan 0.000 0.470 152 V N 5.631 125.389 119.914 -0.260 0.000 2.513 152 V HA 0.466 4.586 4.120 0.001 0.000 0.299 152 V C -1.646 174.186 176.094 -0.437 0.000 1.035 152 V CA -0.490 61.699 62.300 -0.185 0.000 0.889 152 V CB 1.168 33.040 31.823 0.081 0.000 0.988 152 V HN 0.763 nan 8.190 nan 0.000 0.440 153 Y N 6.612 126.694 120.300 -0.362 0.000 2.356 153 Y HA 0.542 5.092 4.550 0.001 0.000 0.334 153 Y C 0.309 176.173 175.900 -0.060 0.000 0.958 153 Y CA -0.878 56.940 58.100 -0.470 0.000 1.196 153 Y CB 1.281 39.068 38.460 -1.122 0.000 1.137 153 Y HN 0.369 nan 8.280 nan 0.000 0.485 154 I N 3.539 124.241 120.570 0.221 0.000 2.342 154 I HA 0.408 4.579 4.170 0.001 0.000 0.291 154 I C 0.279 176.572 176.117 0.293 0.000 1.010 154 I CA -0.566 60.874 61.300 0.234 0.000 1.308 154 I CB 0.940 39.043 38.000 0.172 0.000 1.400 154 I HN 0.622 nan 8.210 nan 0.000 0.488 155 A N 7.447 130.396 122.820 0.214 0.000 2.271 155 A HA 0.665 4.986 4.320 0.001 0.000 0.317 155 A C -0.327 177.313 177.584 0.093 0.000 1.245 155 A CA -0.505 51.617 52.037 0.142 0.000 0.857 155 A CB 1.008 20.083 19.000 0.125 0.000 1.175 155 A HN 0.585 nan 8.150 nan 0.000 0.512 156 V N 1.134 121.088 119.914 0.066 0.000 2.604 156 V HA 0.603 4.724 4.120 0.001 0.000 0.305 156 V C -0.048 176.058 176.094 0.020 0.000 1.043 156 V CA -0.433 61.904 62.300 0.063 0.000 0.888 156 V CB 1.509 33.394 31.823 0.104 0.000 0.995 156 V HN 0.953 nan 8.190 nan 0.000 0.429 157 N N 0.644 119.357 118.700 0.022 0.000 2.380 157 N HA 0.278 5.019 4.740 0.001 0.000 0.255 157 N C -0.593 174.924 175.510 0.011 0.000 1.158 157 N CA -0.544 52.507 53.050 0.001 0.000 0.878 157 N CB 0.561 39.049 38.487 0.002 0.000 1.138 157 N HN 0.763 nan 8.380 nan 0.000 0.509 158 D N 0.667 121.085 120.400 0.031 0.000 2.505 158 D HA 0.203 4.844 4.640 0.001 0.000 0.250 158 D C 0.534 176.873 176.300 0.065 0.000 1.164 158 D CA -0.677 53.347 54.000 0.041 0.000 0.870 158 D CB 1.599 42.428 40.800 0.049 0.000 1.160 158 D HN 0.012 nan 8.370 nan 0.000 0.549 159 K N 2.023 122.451 120.400 0.047 0.000 2.103 159 K HA -0.129 4.192 4.320 0.001 0.000 0.207 159 K C 1.800 178.468 176.600 0.113 0.000 1.048 159 K CA 1.370 57.702 56.287 0.075 0.000 0.930 159 K CB 0.036 32.558 32.500 0.036 0.000 0.716 159 K HN 0.430 nan 8.250 nan 0.000 0.444 160 A N 1.595 124.460 122.820 0.076 0.000 1.877 160 A HA -0.141 4.180 4.320 0.001 0.000 0.216 160 A C 2.160 179.785 177.584 0.068 0.000 1.186 160 A CA 1.325 53.400 52.037 0.063 0.000 0.620 160 A CB -0.670 18.357 19.000 0.044 0.000 0.822 160 A HN 0.160 nan 8.150 nan 0.000 0.443 161 L N -2.366 118.903 121.223 0.077 0.000 2.056 161 L HA -0.174 4.167 4.340 0.001 0.000 0.207 161 L C 2.579 179.500 176.870 0.084 0.000 1.078 161 L CA 1.679 56.561 54.840 0.071 0.000 0.749 161 L CB -0.790 41.312 42.059 0.072 0.000 0.901 161 L HN 0.535 nan 8.230 nan 0.000 0.433 162 Y N 1.299 121.602 120.300 0.005 0.000 2.193 162 Y HA -0.285 4.266 4.550 0.001 0.000 0.285 162 Y C 2.509 178.410 175.900 0.002 0.000 1.166 162 Y CA 1.758 59.856 58.100 -0.003 0.000 1.181 162 Y CB -0.112 38.339 38.460 -0.015 0.000 0.976 162 Y HN 0.215 nan 8.280 nan 0.000 0.520 163 E N -0.430 119.789 120.200 0.032 0.000 2.150 163 E HA -0.233 4.117 4.350 0.001 0.000 0.193 163 E C 2.072 178.628 176.600 -0.074 0.000 0.985 163 E CA 1.252 57.630 56.400 -0.036 0.000 0.814 163 E CB -0.168 29.555 29.700 0.039 0.000 0.752 163 E HN 0.692 nan 8.360 nan 0.000 0.466 164 Q N 0.445 120.220 119.800 -0.042 0.000 2.084 164 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 164 Q C 2.406 178.367 176.000 -0.065 0.000 0.978 164 Q CA 1.330 57.111 55.803 -0.036 0.000 0.844 164 Q CB -0.101 28.631 28.738 -0.010 0.000 0.898 164 Q HN 0.140 nan 8.270 nan 0.000 0.426 165 V N 0.692 120.536 119.914 -0.116 0.000 2.343 165 V HA -0.145 3.976 4.120 0.001 0.000 0.247 165 V C 1.591 177.595 176.094 -0.150 0.000 1.051 165 V CA 0.852 63.069 62.300 -0.137 0.000 1.036 165 V CB -0.416 31.297 31.823 -0.183 0.000 0.654 165 V HN 0.092 nan 8.190 nan 0.000 0.451 169 Y N 2.658 122.914 120.300 -0.074 0.000 2.181 169 Y HA 0.017 4.568 4.550 0.001 0.000 0.288 169 Y C 1.979 177.849 175.900 -0.049 0.000 1.146 169 Y CA 1.658 59.720 58.100 -0.064 0.000 1.164 169 Y CB -0.345 38.067 38.460 -0.079 0.000 0.982 169 Y HN -0.045 nan 8.280 nan 0.000 0.515 170 L N -0.094 121.048 121.223 -0.135 0.000 2.046 170 L HA -0.215 4.126 4.340 0.001 0.000 0.208 170 L C 2.091 178.850 176.870 -0.185 0.000 1.077 170 L CA 1.542 56.256 54.840 -0.209 0.000 0.747 170 L CB -0.641 41.386 42.059 -0.054 0.000 0.896 170 L HN 0.160 nan 8.230 nan 0.000 0.432 171 D N 0.060 120.392 120.400 -0.113 0.000 2.144 171 D HA -0.152 4.489 4.640 0.001 0.000 0.199 171 D C 1.809 178.043 176.300 -0.110 0.000 0.984 171 D CA 1.006 54.952 54.000 -0.090 0.000 0.834 171 D CB -0.309 40.458 40.800 -0.055 0.000 0.955 171 D HN 0.314 nan 8.370 nan 0.000 0.465 172 N N 0.227 118.844 118.700 -0.139 0.000 2.494 172 N HA -0.023 4.718 4.740 0.001 0.000 0.182 172 N C 1.154 176.555 175.510 -0.181 0.000 1.076 172 N CA 0.133 53.102 53.050 -0.135 0.000 0.908 172 N CB -0.518 37.908 38.487 -0.100 0.000 0.967 172 N HN 0.236 nan 8.380 nan 0.000 0.449 173 L N 0.000 121.061 121.223 -0.270 0.000 2.949 173 L HA 0.000 4.341 4.340 0.001 0.000 0.249 173 L CA 0.000 54.676 54.840 -0.273 0.000 0.813 173 L CB 0.000 41.814 42.059 -0.408 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502