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 3q91_1_A DATA FIRST_RESID 39 DATA SEQUENCE THDSVTVLLF NSSRRSLVLV KQFRPAVYAG EVEXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXAG VTVELCAGLV DQPGLSLEEV ACKEAWEECG YHLAPSDLRR DATA SEQUENCE VATYWSGXXX TGSRQTMFYT EVTDAQRSXX XXXXXXXGEL IEVVHLPLEG DATA SEQUENCE AQAFADDPDI PKTLGVIFGV SWFLSQVAPN LD 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.417 174.700 -0.472 0.000 1.109 39 T CA 0.000 61.927 62.100 -0.289 0.000 1.349 39 T CB 0.000 68.802 68.868 -0.110 0.000 0.612 40 H N -1.026 118.036 119.070 -0.014 0.000 3.008 40 H HA 0.613 5.169 4.556 0.001 0.000 0.354 40 H C -0.953 174.341 175.328 -0.056 0.000 1.252 40 H CA -1.023 55.009 56.048 -0.026 0.000 1.117 40 H CB 1.369 31.119 29.762 -0.020 0.000 1.857 40 H HN 0.638 nan 8.280 nan 0.000 0.547 41 D N 0.183 120.625 120.400 0.069 0.000 2.393 41 D HA 0.387 5.027 4.640 0.001 0.000 0.246 41 D C -0.106 176.166 176.300 -0.047 0.000 1.275 41 D CA 0.200 54.166 54.000 -0.057 0.000 0.979 41 D CB 0.747 41.490 40.800 -0.094 0.000 1.101 41 D HN 0.537 nan 8.370 nan 0.000 0.505 42 S N -1.819 113.812 115.700 -0.114 0.000 2.615 42 S HA 0.715 5.186 4.470 0.001 0.000 0.269 42 S C -1.086 173.445 174.600 -0.115 0.000 1.161 42 S CA -0.919 57.232 58.200 -0.082 0.000 0.817 42 S CB 1.109 64.273 63.200 -0.060 0.000 1.131 42 S HN 0.566 nan 8.310 nan 0.000 0.467 43 V N -1.468 118.417 119.914 -0.048 0.000 2.971 43 V HA 0.989 5.110 4.120 0.001 0.000 0.309 43 V C -0.510 175.599 176.094 0.025 0.000 1.130 43 V CA -0.100 62.190 62.300 -0.017 0.000 0.964 43 V CB 1.200 33.094 31.823 0.120 0.000 1.029 43 V HN 1.578 nan 8.190 nan 0.000 0.427 44 T N 0.117 114.691 114.554 0.032 0.000 2.903 44 T HA 0.814 5.164 4.350 0.001 0.000 0.299 44 T C -1.159 173.611 174.700 0.117 0.000 1.093 44 T CA -0.595 61.548 62.100 0.071 0.000 1.002 44 T CB 1.753 70.667 68.868 0.078 0.000 1.127 44 T HN 1.954 nan 8.240 nan 0.000 0.488 45 V N 3.020 123.005 119.914 0.119 0.000 2.668 45 V HA 0.703 4.823 4.120 0.001 0.000 0.304 45 V C -1.517 174.638 176.094 0.101 0.000 1.071 45 V CA -1.036 61.351 62.300 0.144 0.000 0.894 45 V CB 1.565 33.471 31.823 0.137 0.000 1.008 45 V HN 1.082 nan 8.190 nan 0.000 0.425 46 L N 7.711 129.020 121.223 0.144 0.000 2.255 46 L HA 0.664 5.005 4.340 0.001 0.000 0.289 46 L C -0.977 176.014 176.870 0.202 0.000 1.046 46 L CA 0.141 55.084 54.840 0.172 0.000 0.816 46 L CB 1.033 43.236 42.059 0.241 0.000 1.197 46 L HN 0.640 nan 8.230 nan 0.000 0.427 47 L N 5.764 127.015 121.223 0.046 0.000 2.312 47 L HA 0.424 4.765 4.340 0.001 0.000 0.281 47 L C -0.499 176.435 176.870 0.107 0.000 1.070 47 L CA 0.070 54.882 54.840 -0.045 0.000 0.805 47 L CB 0.883 42.757 42.059 -0.309 0.000 1.174 47 L HN 0.503 nan 8.230 nan 0.000 0.434 48 F N 3.258 123.239 119.950 0.051 0.000 2.402 48 F HA 0.427 4.955 4.527 0.002 0.000 0.355 48 F C 0.141 175.966 175.800 0.043 0.000 1.123 48 F CA -0.767 57.309 58.000 0.127 0.000 1.021 48 F CB 0.839 40.148 39.000 0.516 0.000 1.160 48 F HN 0.484 nan 8.300 nan 0.000 0.451 49 N N 3.588 121.952 118.700 -0.559 0.000 2.645 49 N HA 0.040 4.781 4.740 0.001 0.000 0.233 49 N C 0.859 175.930 175.510 -0.731 0.000 1.058 49 N CA 0.425 53.211 53.050 -0.441 0.000 0.942 49 N CB 0.932 39.366 38.487 -0.090 0.000 1.210 49 N HN 0.721 nan 8.380 nan 0.000 0.512 50 S N 1.276 116.540 115.700 -0.726 0.000 2.419 50 S HA -0.120 4.350 4.470 0.001 0.000 0.235 50 S C 1.436 175.919 174.600 -0.196 0.000 1.019 50 S CA 0.822 58.720 58.200 -0.502 0.000 0.982 50 S CB -0.161 62.984 63.200 -0.092 0.000 0.789 50 S HN 0.386 nan 8.310 nan 0.000 0.490 51 S N 1.436 117.056 115.700 -0.134 0.000 2.603 51 S HA 0.174 4.645 4.470 0.001 0.000 0.229 51 S C 1.237 175.805 174.600 -0.054 0.000 0.972 51 S CA 0.267 58.434 58.200 -0.056 0.000 0.935 51 S CB -0.142 63.044 63.200 -0.022 0.000 0.769 51 S HN 0.604 nan 8.310 nan 0.000 0.536 52 R N -0.034 120.413 120.500 -0.088 0.000 2.519 52 R HA 0.252 4.592 4.340 0.001 0.000 0.375 52 R C -0.580 175.706 176.300 -0.023 0.000 0.926 52 R CA -0.432 55.640 56.100 -0.047 0.000 1.166 52 R CB 0.430 30.709 30.300 -0.035 0.000 1.626 52 R HN 0.060 nan 8.270 nan 0.000 0.529 53 R N 1.615 122.088 120.500 -0.045 0.000 2.965 53 R HA -0.147 4.194 4.340 0.001 0.000 0.245 53 R C -0.995 175.395 176.300 0.150 0.000 0.861 53 R CA 0.897 57.076 56.100 0.131 0.000 0.614 53 R CB -1.502 28.919 30.300 0.200 0.000 1.229 53 R HN 0.142 nan 8.270 nan 0.000 0.503 54 S N 0.444 116.161 115.700 0.027 0.000 2.564 54 S HA 0.607 5.077 4.470 0.001 0.000 0.274 54 S C -0.195 174.440 174.600 0.057 0.000 1.124 54 S CA -0.949 57.288 58.200 0.061 0.000 0.869 54 S CB 2.373 65.628 63.200 0.092 0.000 1.105 54 S HN 0.251 nan 8.310 nan 0.000 0.472 55 L N 1.778 122.992 121.223 -0.016 0.000 2.322 55 L HA 0.586 4.927 4.340 0.001 0.000 0.279 55 L C -0.775 175.987 176.870 -0.179 0.000 1.036 55 L CA -0.921 53.877 54.840 -0.071 0.000 0.807 55 L CB 1.364 43.330 42.059 -0.154 0.000 1.226 55 L HN 0.365 nan 8.230 nan 0.000 0.433 56 V N 4.904 124.678 119.914 -0.233 0.000 2.383 56 V HA 0.427 4.548 4.120 0.001 0.000 0.275 56 V C 0.224 176.180 176.094 -0.230 0.000 1.036 56 V CA -0.242 61.824 62.300 -0.390 0.000 0.889 56 V CB 1.099 32.636 31.823 -0.477 0.000 0.985 56 V HN 0.525 nan 8.190 nan 0.000 0.459 57 L N 4.980 126.073 121.223 -0.217 0.000 2.230 57 L HA 0.849 5.189 4.340 0.001 0.000 0.255 57 L C -0.476 176.347 176.870 -0.079 0.000 1.039 57 L CA -1.162 53.613 54.840 -0.110 0.000 0.846 57 L CB 2.359 44.359 42.059 -0.098 0.000 1.419 57 L HN 0.538 nan 8.230 nan 0.000 0.435 58 V N -1.916 117.984 119.914 -0.023 0.000 2.914 58 V HA 0.594 4.714 4.120 0.001 0.000 0.314 58 V C -0.877 175.233 176.094 0.027 0.000 1.084 58 V CA -0.867 61.434 62.300 0.002 0.000 0.963 58 V CB 1.876 33.708 31.823 0.015 0.000 1.025 58 V HN 0.634 nan 8.190 nan 0.000 0.432 59 K N 2.396 122.818 120.400 0.036 0.000 2.138 59 K HA 0.643 4.964 4.320 0.001 0.000 0.263 59 K C -0.884 175.756 176.600 0.066 0.000 0.965 59 K CA -0.536 55.785 56.287 0.058 0.000 0.868 59 K CB 1.960 34.498 32.500 0.063 0.000 1.083 59 K HN 0.879 nan 8.250 nan 0.000 0.443 60 Q N 2.022 121.868 119.800 0.076 0.000 2.418 60 Q HA 0.282 4.622 4.340 0.001 0.000 0.282 60 Q C -1.748 174.322 176.000 0.116 0.000 1.044 60 Q CA -0.794 55.067 55.803 0.095 0.000 0.813 60 Q CB 1.635 30.416 28.738 0.072 0.000 1.428 60 Q HN 0.518 nan 8.270 nan 0.000 0.402 61 F N 3.028 122.992 119.950 0.024 0.000 2.420 61 F HA 0.454 4.982 4.527 0.001 0.000 0.352 61 F C -0.659 175.157 175.800 0.027 0.000 1.108 61 F CA -0.246 57.769 58.000 0.024 0.000 1.162 61 F CB 0.548 39.547 39.000 -0.002 0.000 1.118 61 F HN 0.302 nan 8.300 nan 0.000 0.510 62 R N 7.545 127.698 120.500 -0.578 0.000 2.393 62 R HA 0.274 4.614 4.340 0.001 0.000 0.315 62 R C -2.108 173.854 176.300 -0.564 0.000 0.952 62 R CA -2.226 53.657 56.100 -0.363 0.000 0.842 62 R CB 1.204 31.394 30.300 -0.183 0.000 1.163 62 R HN 0.390 nan 8.270 nan 0.000 0.450 63 P HA -0.180 nan 4.420 nan 0.000 0.216 63 P C 1.082 178.396 177.300 0.022 0.000 1.153 63 P CA 1.668 64.785 63.100 0.027 0.000 0.858 63 P CB 0.308 32.094 31.700 0.142 0.000 0.789 64 A N -0.644 122.167 122.820 -0.015 0.000 1.917 64 A HA -0.200 4.121 4.320 0.001 0.000 0.219 64 A C 2.343 179.913 177.584 -0.024 0.000 1.182 64 A CA 2.120 54.154 52.037 -0.004 0.000 0.633 64 A CB -1.761 17.233 19.000 -0.011 0.000 0.819 64 A HN 0.073 nan 8.150 nan 0.000 0.448 65 V N -1.763 118.104 119.914 -0.079 0.000 2.427 65 V HA -0.236 3.885 4.120 0.001 0.000 0.248 65 V C 2.273 178.337 176.094 -0.050 0.000 1.051 65 V CA 1.920 64.171 62.300 -0.082 0.000 1.048 65 V CB -0.974 30.776 31.823 -0.122 0.000 0.666 65 V HN 0.696 nan 8.190 nan 0.000 0.456 66 Y N 1.488 121.678 120.300 -0.183 0.000 2.114 66 Y HA -0.200 4.351 4.550 0.001 0.000 0.284 66 Y C 2.469 178.371 175.900 0.002 0.000 1.143 66 Y CA 1.671 59.739 58.100 -0.054 0.000 1.135 66 Y CB -0.621 37.882 38.460 0.072 0.000 0.980 66 Y HN 0.146 nan 8.280 nan 0.000 0.499 67 A N 0.051 122.955 122.820 0.140 0.000 1.948 67 A HA -0.189 4.132 4.320 0.001 0.000 0.220 67 A C 2.445 180.011 177.584 -0.030 0.000 1.177 67 A CA 1.963 54.036 52.037 0.060 0.000 0.636 67 A CB -1.737 17.316 19.000 0.088 0.000 0.815 67 A HN 0.626 nan 8.150 nan 0.000 0.449 68 G N -1.085 107.694 108.800 -0.035 0.000 2.404 68 G HA2 -0.160 3.801 3.960 0.001 0.000 0.215 68 G HA3 -0.160 3.801 3.960 0.001 0.000 0.215 68 G C 1.410 176.263 174.900 -0.078 0.000 1.174 68 G CA 0.809 45.880 45.100 -0.048 0.000 0.780 68 G HN 0.462 nan 8.290 nan 0.000 0.537 69 E N 0.147 120.279 120.200 -0.113 0.000 2.418 69 E HA 0.002 4.353 4.350 0.001 0.000 0.197 69 E C 1.455 177.944 176.600 -0.186 0.000 1.026 69 E CA 0.134 56.454 56.400 -0.134 0.000 0.862 69 E CB 0.189 29.811 29.700 -0.129 0.000 0.799 69 E HN 0.259 nan 8.360 nan 0.000 0.518 70 V N 1.916 121.684 119.914 -0.243 0.000 3.164 70 V HA 0.117 4.238 4.120 0.001 0.000 0.388 70 V C 0.204 176.234 176.094 -0.107 0.000 1.279 70 V CA 0.392 62.562 62.300 -0.218 0.000 1.426 70 V CB -0.506 31.136 31.823 -0.303 0.000 1.330 70 V HN 0.048 nan 8.190 nan 0.000 0.511 98 G N -1.611 107.270 108.800 0.136 0.000 2.212 98 G HA2 -0.044 3.917 3.960 0.001 0.000 0.266 98 G HA3 -0.044 3.917 3.960 0.001 0.000 0.266 98 G C 0.362 175.070 174.900 -0.321 0.000 0.978 98 G CA 0.566 45.576 45.100 -0.150 0.000 0.632 98 G HN 1.809 nan 8.290 nan 0.000 0.537 99 V N 2.289 122.198 119.914 -0.008 0.000 2.350 99 V HA 0.650 4.771 4.120 0.001 0.000 0.276 99 V C 0.685 176.795 176.094 0.027 0.000 1.028 99 V CA 0.387 62.719 62.300 0.054 0.000 0.860 99 V CB 1.370 33.282 31.823 0.149 0.000 0.990 99 V HN 0.769 nan 8.190 nan 0.000 0.453 100 T N 3.223 117.783 114.554 0.011 0.000 2.807 100 T HA 0.640 4.991 4.350 0.001 0.000 0.279 100 T C -0.573 174.166 174.700 0.065 0.000 0.993 100 T CA -0.657 61.458 62.100 0.025 0.000 0.970 100 T CB 1.532 70.393 68.868 -0.011 0.000 0.950 100 T HN 0.210 nan 8.240 nan 0.000 0.441 101 V N 4.425 124.404 119.914 0.108 0.000 2.508 101 V HA 0.392 4.513 4.120 0.001 0.000 0.281 101 V C 0.252 176.418 176.094 0.120 0.000 1.041 101 V CA -0.053 62.331 62.300 0.140 0.000 1.016 101 V CB 0.332 32.324 31.823 0.282 0.000 0.984 101 V HN 0.981 nan 8.190 nan 0.000 0.478 102 E N 4.082 124.334 120.200 0.088 0.000 2.408 102 E HA 0.527 4.878 4.350 0.001 0.000 0.275 102 E C -1.311 175.328 176.600 0.064 0.000 0.935 102 E CA -1.074 55.372 56.400 0.077 0.000 0.775 102 E CB 2.309 32.046 29.700 0.061 0.000 1.277 102 E HN 0.415 nan 8.360 nan 0.000 0.455 103 L N 1.235 122.500 121.223 0.070 0.000 2.456 103 L HA 0.092 4.432 4.340 0.001 0.000 0.272 103 L C 0.692 177.592 176.870 0.051 0.000 1.189 103 L CA -0.617 54.258 54.840 0.059 0.000 0.846 103 L CB 0.322 42.426 42.059 0.077 0.000 1.111 103 L HN 0.671 nan 8.230 nan 0.000 0.475 104 C N 4.170 123.492 119.300 0.037 0.000 2.523 104 C HA 0.438 4.899 4.460 0.001 0.000 0.406 104 C C 0.622 175.645 174.990 0.055 0.000 1.449 104 C CA -0.148 58.893 59.018 0.039 0.000 1.588 104 C CB -1.514 26.244 27.740 0.030 0.000 2.514 104 C HN 0.885 nan 8.230 nan 0.000 0.606 105 A N 4.502 127.354 122.820 0.053 0.000 2.602 105 A HA 1.023 5.343 4.320 0.001 0.000 0.290 105 A C -0.281 177.332 177.584 0.048 0.000 1.114 105 A CA 0.057 52.126 52.037 0.054 0.000 0.683 105 A CB 1.283 20.315 19.000 0.053 0.000 1.281 105 A HN 2.258 nan 8.150 nan 0.000 0.416 106 G N -0.839 107.985 108.800 0.040 0.000 2.489 106 G HA2 0.559 4.519 3.960 0.001 0.000 0.291 106 G HA3 0.559 4.519 3.960 0.001 0.000 0.291 106 G C -1.401 173.511 174.900 0.018 0.000 1.487 106 G CA -0.746 44.373 45.100 0.032 0.000 0.795 106 G HN 0.818 nan 8.290 nan 0.000 0.513 107 L N 0.017 121.247 121.223 0.013 0.000 2.399 107 L HA 0.494 4.835 4.340 0.001 0.000 0.265 107 L C 0.482 177.328 176.870 -0.039 0.000 1.089 107 L CA -1.097 53.743 54.840 -0.000 0.000 0.802 107 L CB 1.667 43.742 42.059 0.027 0.000 1.180 107 L HN 0.230 nan 8.230 nan 0.000 0.454 108 V N 1.519 121.396 119.914 -0.061 0.000 2.056 108 V HA 0.003 4.124 4.120 0.001 0.000 0.267 108 V C 0.572 176.539 176.094 -0.210 0.000 1.535 108 V CA 0.007 62.253 62.300 -0.090 0.000 1.475 108 V CB -0.184 31.605 31.823 -0.056 0.000 1.441 108 V HN 0.686 nan 8.190 nan 0.000 0.500 109 D N 1.134 121.394 120.400 -0.233 0.000 2.117 109 D HA -0.088 4.552 4.640 0.001 0.000 0.198 109 D C 1.284 177.463 176.300 -0.201 0.000 0.982 109 D CA 1.097 54.901 54.000 -0.327 0.000 0.828 109 D CB 0.222 40.910 40.800 -0.188 0.000 0.967 109 D HN 0.444 nan 8.370 nan 0.000 0.464 110 Q N 1.429 121.161 119.800 -0.114 0.000 2.307 110 Q HA 0.198 4.538 4.340 0.001 0.000 0.259 110 Q C -2.363 173.602 176.000 -0.057 0.000 0.998 110 Q CA -1.513 54.249 55.803 -0.069 0.000 0.923 110 Q CB 1.335 30.047 28.738 -0.044 0.000 1.196 110 Q HN 0.035 nan 8.270 nan 0.000 0.416 111 P HA 0.232 nan 4.420 nan 0.000 0.280 111 P C -0.244 177.044 177.300 -0.020 0.000 1.300 111 P CA 0.030 63.113 63.100 -0.028 0.000 0.785 111 P CB 0.640 32.330 31.700 -0.017 0.000 0.874 112 G N 2.603 111.392 108.800 -0.018 0.000 2.337 112 G HA2 -0.070 3.891 3.960 0.001 0.000 0.134 112 G HA3 -0.070 3.891 3.960 0.001 0.000 0.134 112 G C -0.730 174.159 174.900 -0.018 0.000 1.052 112 G CA -0.675 44.416 45.100 -0.015 0.000 0.737 112 G HN 0.475 nan 8.290 nan 0.000 0.485 113 L N 0.597 121.808 121.223 -0.019 0.000 2.436 113 L HA 0.532 4.873 4.340 0.001 0.000 0.268 113 L C 0.706 177.565 176.870 -0.018 0.000 0.974 113 L CA -0.991 53.836 54.840 -0.022 0.000 0.826 113 L CB 2.075 44.119 42.059 -0.024 0.000 1.291 113 L HN 0.163 nan 8.230 nan 0.000 0.406 114 S N 1.816 117.503 115.700 -0.022 0.000 2.558 114 S HA 0.097 4.567 4.470 0.001 0.000 0.287 114 S C 1.505 176.101 174.600 -0.006 0.000 1.321 114 S CA -0.323 57.866 58.200 -0.018 0.000 1.048 114 S CB 0.603 63.777 63.200 -0.043 0.000 0.844 114 S HN 0.472 nan 8.310 nan 0.000 0.512 115 L N 2.379 123.624 121.223 0.037 0.000 1.997 115 L HA -0.217 4.124 4.340 0.001 0.000 0.216 115 L C 2.636 179.540 176.870 0.057 0.000 1.074 115 L CA 1.491 56.397 54.840 0.111 0.000 0.763 115 L CB -0.715 41.485 42.059 0.235 0.000 0.890 115 L HN 0.728 nan 8.230 nan 0.000 0.434 116 E N 0.234 120.357 120.200 -0.129 0.000 2.204 116 E HA -0.247 4.103 4.350 0.001 0.000 0.195 116 E C 1.721 178.167 176.600 -0.257 0.000 0.990 116 E CA 1.218 57.332 56.400 -0.476 0.000 0.821 116 E CB -0.379 28.983 29.700 -0.563 0.000 0.750 116 E HN 0.632 nan 8.360 nan 0.000 0.477 117 E N 0.807 120.927 120.200 -0.133 0.000 2.072 117 E HA -0.072 4.278 4.350 0.001 0.000 0.190 117 E C 2.298 178.868 176.600 -0.050 0.000 0.982 117 E CA 0.924 57.271 56.400 -0.088 0.000 0.803 117 E CB 0.098 29.762 29.700 -0.061 0.000 0.755 117 E HN 0.059 nan 8.360 nan 0.000 0.453 118 V N 1.579 121.478 119.914 -0.025 0.000 2.392 118 V HA -0.300 3.821 4.120 0.001 0.000 0.249 118 V C 2.358 178.465 176.094 0.021 0.000 1.059 118 V CA 1.822 64.125 62.300 0.006 0.000 1.051 118 V CB -0.764 31.070 31.823 0.018 0.000 0.658 118 V HN 0.304 nan 8.190 nan 0.000 0.455 119 A N -0.734 122.091 122.820 0.007 0.000 1.908 119 A HA -0.275 4.046 4.320 0.001 0.000 0.218 119 A C 2.363 179.950 177.584 0.005 0.000 1.181 119 A CA 2.408 54.458 52.037 0.021 0.000 0.627 119 A CB -1.082 17.885 19.000 -0.054 0.000 0.818 119 A HN 0.619 nan 8.150 nan 0.000 0.445 120 C N -0.887 118.391 119.300 -0.036 0.000 2.466 120 C HA -0.004 4.457 4.460 0.001 0.000 0.278 120 C C 2.631 177.670 174.990 0.082 0.000 1.288 120 C CA 0.995 60.008 59.018 -0.008 0.000 1.722 120 C CB -0.992 26.705 27.740 -0.071 0.000 2.017 120 C HN 0.727 nan 8.230 nan 0.000 0.488 121 K N 1.055 121.495 120.400 0.066 0.000 2.034 121 K HA -0.232 4.088 4.320 0.001 0.000 0.214 121 K C 1.918 178.621 176.600 0.172 0.000 1.051 121 K CA 1.836 58.195 56.287 0.119 0.000 0.931 121 K CB -0.134 32.407 32.500 0.069 0.000 0.715 121 K HN 0.428 nan 8.250 nan 0.000 0.446 122 E N -0.064 120.205 120.200 0.114 0.000 2.158 122 E HA -0.090 4.261 4.350 0.001 0.000 0.191 122 E C 1.950 178.619 176.600 0.115 0.000 0.982 122 E CA 0.901 57.362 56.400 0.102 0.000 0.823 122 E CB -0.218 29.526 29.700 0.073 0.000 0.766 122 E HN 0.437 nan 8.360 nan 0.000 0.468 123 A N 1.723 124.618 122.820 0.125 0.000 1.948 123 A HA -0.196 4.125 4.320 0.001 0.000 0.220 123 A C 2.022 179.751 177.584 0.241 0.000 1.177 123 A CA 1.431 53.556 52.037 0.147 0.000 0.636 123 A CB -1.026 18.043 19.000 0.116 0.000 0.815 123 A HN 0.527 nan 8.150 nan 0.000 0.449 124 W N 0.570 121.916 121.300 0.077 0.000 2.444 124 W HA -0.085 4.576 4.660 0.001 0.000 0.308 124 W C 1.807 178.363 176.519 0.062 0.000 1.183 124 W CA 1.582 58.977 57.345 0.083 0.000 1.340 124 W CB -0.187 29.317 29.460 0.073 0.000 1.138 124 W HN 0.522 nan 8.180 nan 0.000 0.510 125 E N 0.294 120.536 120.200 0.069 0.000 2.106 125 E HA -0.197 4.154 4.350 0.001 0.000 0.192 125 E C 1.964 178.510 176.600 -0.090 0.000 0.984 125 E CA 1.357 57.722 56.400 -0.059 0.000 0.806 125 E CB -0.207 29.541 29.700 0.080 0.000 0.750 125 E HN 0.434 nan 8.360 nan 0.000 0.458 126 E N -0.419 119.769 120.200 -0.020 0.000 2.075 126 E HA -0.024 4.326 4.350 0.001 0.000 0.190 126 E C 1.813 178.402 176.600 -0.018 0.000 0.969 126 E CA 0.710 57.103 56.400 -0.011 0.000 0.815 126 E CB 0.258 29.972 29.700 0.023 0.000 0.776 126 E HN 0.210 nan 8.360 nan 0.000 0.457 127 C N -0.333 118.977 119.300 0.018 0.000 3.019 127 C HA 0.321 4.781 4.460 0.001 0.000 0.295 127 C C 1.313 176.354 174.990 0.085 0.000 1.256 127 C CA 0.115 59.191 59.018 0.096 0.000 1.706 127 C CB -0.103 27.741 27.740 0.173 0.000 2.153 127 C HN 0.636 nan 8.230 nan 0.000 0.618 128 G N 0.632 109.366 108.800 -0.111 0.000 2.314 128 G HA2 -0.268 3.693 3.960 0.001 0.000 0.292 128 G HA3 -0.268 3.693 3.960 0.001 0.000 0.292 128 G C -0.546 174.240 174.900 -0.190 0.000 1.059 128 G CA 0.010 44.883 45.100 -0.377 0.000 0.982 128 G HN 0.600 nan 8.290 nan 0.000 0.505 129 Y N -0.957 119.397 120.300 0.090 0.000 2.409 129 Y HA 0.539 5.090 4.550 0.001 0.000 0.343 129 Y C 0.541 176.697 175.900 0.428 0.000 0.973 129 Y CA -1.107 57.123 58.100 0.217 0.000 1.064 129 Y CB 1.619 40.143 38.460 0.106 0.000 1.207 129 Y HN 0.405 nan 8.280 nan 0.000 0.452 130 H N 3.928 123.261 119.070 0.438 0.000 2.722 130 H HA 0.532 5.089 4.556 0.001 0.000 0.328 130 H C -1.374 174.057 175.328 0.171 0.000 1.067 130 H CA 0.058 56.262 56.048 0.261 0.000 1.447 130 H CB 0.353 30.185 29.762 0.118 0.000 1.469 130 H HN 0.587 nan 8.280 nan 0.000 0.544 131 L N 3.835 124.804 121.223 -0.423 0.000 2.388 131 L HA 0.633 4.974 4.340 0.001 0.000 0.264 131 L C -0.570 176.014 176.870 -0.476 0.000 0.998 131 L CA -1.304 53.309 54.840 -0.377 0.000 0.817 131 L CB 2.110 44.080 42.059 -0.149 0.000 1.338 131 L HN 0.736 nan 8.230 nan 0.000 0.414 132 A N 2.814 125.434 122.820 -0.333 0.000 2.305 132 A HA 0.662 4.983 4.320 0.001 0.000 0.322 132 A C -2.050 175.426 177.584 -0.181 0.000 1.187 132 A CA -1.530 50.374 52.037 -0.222 0.000 0.825 132 A CB 0.966 19.876 19.000 -0.151 0.000 1.164 132 A HN 0.550 nan 8.150 nan 0.000 0.498 133 P HA -0.219 nan 4.420 nan 0.000 0.216 133 P C 1.710 178.911 177.300 -0.164 0.000 1.150 133 P CA 2.191 65.176 63.100 -0.191 0.000 0.843 133 P CB 0.074 31.681 31.700 -0.154 0.000 0.787 134 S N -1.065 114.568 115.700 -0.111 0.000 2.400 134 S HA -0.187 4.284 4.470 0.001 0.000 0.232 134 S C 1.602 176.159 174.600 -0.071 0.000 1.025 134 S CA 1.507 59.662 58.200 -0.075 0.000 0.993 134 S CB -1.252 61.917 63.200 -0.051 0.000 0.808 134 S HN 0.092 nan 8.310 nan 0.000 0.478 135 D N 1.518 121.861 120.400 -0.095 0.000 2.269 135 D HA 0.175 4.815 4.640 0.001 0.000 0.208 135 D C 0.576 176.820 176.300 -0.094 0.000 0.963 135 D CA 0.359 54.307 54.000 -0.086 0.000 0.864 135 D CB -0.269 40.468 40.800 -0.105 0.000 0.936 135 D HN 0.442 nan 8.370 nan 0.000 0.505 136 L N 0.502 121.645 121.223 -0.134 0.000 2.418 136 L HA 0.330 4.670 4.340 0.001 0.000 0.265 136 L C 0.753 177.627 176.870 0.007 0.000 1.143 136 L CA -0.413 54.350 54.840 -0.127 0.000 0.809 136 L CB 0.938 42.777 42.059 -0.368 0.000 1.124 136 L HN -0.180 nan 8.230 nan 0.000 0.456 137 R N 2.487 123.090 120.500 0.171 0.000 2.532 137 R HA 0.412 4.753 4.340 0.001 0.000 0.297 137 R C -0.823 175.709 176.300 0.387 0.000 0.984 137 R CA -0.872 55.386 56.100 0.263 0.000 0.884 137 R CB 1.569 32.041 30.300 0.286 0.000 1.182 137 R HN 0.640 nan 8.270 nan 0.000 0.442 138 R N 3.129 123.834 120.500 0.341 0.000 2.491 138 R HA 0.147 4.487 4.340 0.001 0.000 0.283 138 R C -0.143 176.157 176.300 0.000 0.000 1.072 138 R CA -0.117 56.070 56.100 0.146 0.000 1.048 138 R CB 1.161 31.497 30.300 0.059 0.000 0.983 138 R HN 0.581 nan 8.270 nan 0.000 0.450 139 V N 3.162 122.962 119.914 -0.191 0.000 2.788 139 V HA 0.367 4.488 4.120 0.001 0.000 0.241 139 V C 0.340 176.294 176.094 -0.233 0.000 1.083 139 V CA 1.300 63.367 62.300 -0.389 0.000 1.103 139 V CB 0.400 31.714 31.823 -0.847 0.000 0.800 139 V HN 0.935 nan 8.190 nan 0.000 0.476 140 A N -1.216 121.518 122.820 -0.143 0.000 2.540 140 A HA 0.706 5.027 4.320 0.001 0.000 0.291 140 A C -0.744 176.831 177.584 -0.016 0.000 1.083 140 A CA 0.250 52.299 52.037 0.021 0.000 0.650 140 A CB 1.683 20.795 19.000 0.187 0.000 1.292 140 A HN 0.067 nan 8.150 nan 0.000 0.435 141 T N -0.069 114.525 114.554 0.066 0.000 3.105 141 T HA 0.716 5.067 4.350 0.001 0.000 0.321 141 T C -1.419 173.314 174.700 0.054 0.000 1.135 141 T CA -0.101 61.910 62.100 -0.149 0.000 1.053 141 T CB 0.624 69.384 68.868 -0.180 0.000 1.133 141 T HN 1.739 nan 8.240 nan 0.000 0.463 142 Y N 1.230 121.465 120.300 -0.108 0.000 2.764 142 Y HA 0.838 5.389 4.550 0.002 0.000 0.331 142 Y C -1.606 174.285 175.900 -0.014 0.000 1.280 142 Y CA -1.797 56.359 58.100 0.094 0.000 1.065 142 Y CB 0.962 39.446 38.460 0.040 0.000 1.319 142 Y HN 0.587 nan 8.280 nan 0.000 0.453 143 W N 0.949 122.353 121.300 0.174 0.000 2.689 143 W HA 0.708 5.368 4.660 0.000 0.000 0.340 143 W C -1.121 175.477 176.519 0.132 0.000 1.060 143 W CA -0.902 56.493 57.345 0.083 0.000 1.218 143 W CB 2.651 32.134 29.460 0.039 0.000 1.410 143 W HN 0.577 nan 8.180 nan 0.000 0.528 144 S N 0.571 116.417 115.700 0.244 0.000 2.548 144 S HA 0.800 5.271 4.470 0.001 0.000 0.286 144 S C 0.038 174.718 174.600 0.134 0.000 1.098 144 S CA -0.039 58.264 58.200 0.172 0.000 0.930 144 S CB 1.933 65.211 63.200 0.130 0.000 1.070 144 S HN 0.933 nan 8.310 nan 0.000 0.480 150 G N 0.832 109.676 108.800 0.072 0.000 2.400 150 G HA2 0.576 4.536 3.960 0.001 0.000 0.333 150 G HA3 0.576 4.536 3.960 0.001 0.000 0.333 150 G C -0.848 174.110 174.900 0.098 0.000 1.143 150 G CA -0.265 44.905 45.100 0.115 0.000 0.914 150 G HN 0.388 nan 8.290 nan 0.000 0.480 151 S N 0.957 116.683 115.700 0.043 0.000 2.519 151 S HA 0.464 4.935 4.470 0.001 0.000 0.309 151 S C 0.200 174.628 174.600 -0.286 0.000 1.100 151 S CA -0.848 57.308 58.200 -0.074 0.000 1.059 151 S CB 1.127 64.293 63.200 -0.057 0.000 1.008 151 S HN 0.683 nan 8.310 nan 0.000 0.478 152 R N 2.585 122.756 120.500 -0.549 0.000 2.679 152 R HA 0.185 4.525 4.340 0.001 0.000 0.268 152 R C -0.386 175.534 176.300 -0.632 0.000 1.044 152 R CA 0.257 55.768 56.100 -0.983 0.000 1.105 152 R CB 0.428 30.134 30.300 -0.990 0.000 0.989 152 R HN 0.823 nan 8.270 nan 0.000 0.447 153 Q N 1.540 120.876 119.800 -0.773 0.000 2.340 153 Q HA 0.325 4.666 4.340 0.001 0.000 0.276 153 Q C -1.818 173.628 176.000 -0.923 0.000 1.048 153 Q CA -0.683 54.691 55.803 -0.716 0.000 0.832 153 Q CB 2.482 30.832 28.738 -0.647 0.000 1.373 153 Q HN 0.629 nan 8.270 nan 0.000 0.409 154 T N 3.133 117.305 114.554 -0.635 0.000 2.879 154 T HA 0.476 4.826 4.350 0.001 0.000 0.290 154 T C -0.765 173.596 174.700 -0.564 0.000 0.993 154 T CA -0.568 61.157 62.100 -0.626 0.000 0.975 154 T CB 1.160 69.677 68.868 -0.585 0.000 0.981 154 T HN 0.700 nan 8.240 nan 0.000 0.439 155 M N 3.673 122.993 119.600 -0.467 0.000 2.300 155 M HA 0.707 5.188 4.480 0.001 0.000 0.348 155 M C -1.793 174.206 176.300 -0.502 0.000 1.151 155 M CA -0.461 54.664 55.300 -0.292 0.000 1.046 155 M CB 0.580 33.161 32.600 -0.031 0.000 1.647 155 M HN 0.512 nan 8.290 nan 0.000 0.451 156 F N 3.436 123.369 119.950 -0.028 0.000 2.561 156 F HA 0.564 5.092 4.527 0.001 0.000 0.321 156 F C -1.058 174.772 175.800 0.050 0.000 1.065 156 F CA -0.612 57.382 58.000 -0.010 0.000 0.934 156 F CB 1.628 40.620 39.000 -0.014 0.000 1.215 156 F HN 0.505 nan 8.300 nan 0.000 0.471 157 Y N 0.508 120.923 120.300 0.192 0.000 2.477 157 Y HA 0.687 5.239 4.550 0.003 0.000 0.347 157 Y C -0.951 175.062 175.900 0.190 0.000 0.981 157 Y CA -0.697 57.512 58.100 0.182 0.000 1.033 157 Y CB 2.182 40.796 38.460 0.257 0.000 1.245 157 Y HN 0.638 nan 8.280 nan 0.000 0.455 158 T N 4.599 118.622 114.554 -0.885 0.000 2.932 158 T HA 0.226 4.576 4.350 0.001 0.000 0.318 158 T C -1.924 172.337 174.700 -0.731 0.000 1.265 158 T CA -0.741 60.901 62.100 -0.764 0.000 1.036 158 T CB 1.320 70.012 68.868 -0.293 0.000 1.209 158 T HN 0.815 nan 8.240 nan 0.000 0.484 159 E N 2.421 122.384 120.200 -0.395 0.000 2.259 159 E HA 0.564 4.914 4.350 0.001 0.000 0.281 159 E C -0.270 176.293 176.600 -0.061 0.000 1.027 159 E CA -0.648 55.720 56.400 -0.053 0.000 0.838 159 E CB 0.855 30.632 29.700 0.129 0.000 1.066 159 E HN 0.528 nan 8.360 nan 0.000 0.401 160 V N 1.045 120.920 119.914 -0.065 0.000 3.074 160 V HA 0.766 4.887 4.120 0.001 0.000 0.314 160 V C -0.167 175.928 176.094 0.002 0.000 1.117 160 V CA -0.466 61.821 62.300 -0.023 0.000 1.014 160 V CB 1.563 33.362 31.823 -0.040 0.000 1.057 160 V HN 0.802 nan 8.190 nan 0.000 0.438 161 T N -2.341 112.260 114.554 0.079 0.000 2.888 161 T HA 0.470 4.821 4.350 0.001 0.000 0.288 161 T C 0.257 175.035 174.700 0.131 0.000 1.063 161 T CA -0.247 61.893 62.100 0.067 0.000 1.010 161 T CB 1.727 70.620 68.868 0.041 0.000 1.214 161 T HN 0.602 nan 8.240 nan 0.000 0.533 162 D N 0.290 120.735 120.400 0.076 0.000 2.263 162 D HA 0.003 4.643 4.640 0.001 0.000 0.208 162 D C 2.180 178.497 176.300 0.028 0.000 0.971 162 D CA 1.285 55.314 54.000 0.048 0.000 0.867 162 D CB -0.455 40.347 40.800 0.004 0.000 0.929 162 D HN 0.724 nan 8.370 nan 0.000 0.492 163 A N 0.358 123.207 122.820 0.047 0.000 2.070 163 A HA -0.180 4.141 4.320 0.001 0.000 0.220 163 A C 1.915 179.546 177.584 0.078 0.000 1.159 163 A CA 1.059 53.124 52.037 0.046 0.000 0.656 163 A CB -0.338 18.691 19.000 0.048 0.000 0.800 163 A HN 0.209 nan 8.150 nan 0.000 0.453 164 Q N -1.061 118.814 119.800 0.125 0.000 2.403 164 Q HA 0.121 4.461 4.340 0.001 0.000 0.203 164 Q C 0.746 176.791 176.000 0.076 0.000 0.932 164 Q CA -0.090 55.835 55.803 0.202 0.000 0.945 164 Q CB 0.268 29.191 28.738 0.308 0.000 1.045 164 Q HN 0.431 nan 8.270 nan 0.000 0.511 165 R N 0.472 120.895 120.500 -0.127 0.000 2.346 165 R HA 0.324 4.664 4.340 0.001 0.000 0.311 165 R C -0.394 175.786 176.300 -0.200 0.000 0.983 165 R CA -0.072 55.769 56.100 -0.432 0.000 0.880 165 R CB 1.181 31.196 30.300 -0.476 0.000 1.100 165 R HN 0.062 nan 8.270 nan 0.000 0.453 177 E N -0.885 119.321 120.200 0.010 0.000 4.034 177 E HA 0.596 4.946 4.350 0.001 0.000 0.297 177 E C -0.501 176.106 176.600 0.011 0.000 1.372 177 E CA -0.524 55.886 56.400 0.017 0.000 1.555 177 E CB 0.995 30.710 29.700 0.025 0.000 1.488 177 E HN 0.499 nan 8.360 nan 0.000 0.782 178 L N 0.982 122.219 121.223 0.024 0.000 2.420 178 L HA 0.377 4.717 4.340 0.001 0.000 0.260 178 L C -1.558 175.337 176.870 0.042 0.000 1.508 178 L CA 0.134 54.987 54.840 0.022 0.000 0.835 178 L CB 0.054 42.119 42.059 0.011 0.000 1.018 178 L HN 0.290 nan 8.230 nan 0.000 0.520 179 I N 1.598 122.185 120.570 0.028 0.000 2.406 179 I HA 0.409 4.580 4.170 0.001 0.000 0.290 179 I C -0.352 175.776 176.117 0.019 0.000 0.999 179 I CA -0.382 60.937 61.300 0.031 0.000 1.124 179 I CB 2.077 40.092 38.000 0.024 0.000 1.289 179 I HN 0.387 nan 8.210 nan 0.000 0.441 180 E N 6.603 126.820 120.200 0.028 0.000 2.145 180 E HA 0.342 4.692 4.350 0.001 0.000 0.262 180 E C -0.959 175.655 176.600 0.023 0.000 0.883 180 E CA -0.714 55.700 56.400 0.023 0.000 0.748 180 E CB 2.083 31.801 29.700 0.031 0.000 1.140 180 E HN 0.467 nan 8.360 nan 0.000 0.417 181 V N 4.622 124.549 119.914 0.021 0.000 3.032 181 V HA 0.121 4.241 4.120 0.001 0.000 0.307 181 V C -0.589 175.526 176.094 0.035 0.000 1.097 181 V CA 0.378 62.691 62.300 0.021 0.000 1.191 181 V CB 1.144 32.999 31.823 0.053 0.000 0.964 181 V HN 0.558 nan 8.190 nan 0.000 0.494 182 V N 5.462 125.354 119.914 -0.037 0.000 2.841 182 V HA 0.501 4.622 4.120 0.001 0.000 0.310 182 V C -1.292 174.699 176.094 -0.172 0.000 1.090 182 V CA -0.746 61.539 62.300 -0.025 0.000 0.930 182 V CB 2.259 34.044 31.823 -0.064 0.000 1.014 182 V HN 1.041 nan 8.190 nan 0.000 0.425 183 H N 3.545 122.582 119.070 -0.055 0.000 2.539 183 H HA 0.658 5.214 4.556 0.000 0.000 0.332 183 H C -0.812 174.449 175.328 -0.111 0.000 1.031 183 H CA -0.434 55.575 56.048 -0.065 0.000 1.206 183 H CB 1.663 31.407 29.762 -0.029 0.000 1.446 183 H HN 0.443 nan 8.280 nan 0.000 0.496 184 L N 6.038 127.214 121.223 -0.077 0.000 2.295 184 L HA 0.483 4.824 4.340 0.001 0.000 0.281 184 L C -2.690 174.136 176.870 -0.074 0.000 1.018 184 L CA -2.361 52.383 54.840 -0.159 0.000 0.841 184 L CB 0.851 42.717 42.059 -0.322 0.000 1.218 184 L HN 0.394 nan 8.230 nan 0.000 0.424 185 P HA 0.023 nan 4.420 nan 0.000 0.267 185 P C 0.797 178.100 177.300 0.004 0.000 1.205 185 P CA -0.205 62.901 63.100 0.009 0.000 0.765 185 P CB 0.759 32.468 31.700 0.015 0.000 0.828 186 L N 4.148 125.392 121.223 0.035 0.000 1.997 186 L HA -0.260 4.081 4.340 0.001 0.000 0.216 186 L C 2.350 179.237 176.870 0.027 0.000 1.074 186 L CA 2.121 56.970 54.840 0.015 0.000 0.763 186 L CB -1.125 40.983 42.059 0.081 0.000 0.890 186 L HN 0.526 nan 8.230 nan 0.000 0.434 187 E N -1.047 119.179 120.200 0.044 0.000 2.113 187 E HA -0.262 4.088 4.350 0.001 0.000 0.210 187 E C 1.614 178.240 176.600 0.042 0.000 1.040 187 E CA 1.657 58.082 56.400 0.042 0.000 0.847 187 E CB -0.629 29.095 29.700 0.039 0.000 0.755 187 E HN 0.539 nan 8.360 nan 0.000 0.459 188 G N -1.222 107.603 108.800 0.041 0.000 3.448 188 G HA2 0.367 4.328 3.960 0.001 0.000 0.261 188 G HA3 0.367 4.328 3.960 0.001 0.000 0.261 188 G C 0.985 175.942 174.900 0.095 0.000 1.173 188 G CA 0.354 45.491 45.100 0.062 0.000 0.835 188 G HN 0.389 nan 8.290 nan 0.000 0.534 189 A N 0.550 123.413 122.820 0.072 0.000 1.854 189 A HA -0.035 4.286 4.320 0.001 0.000 0.214 189 A C 2.224 179.919 177.584 0.185 0.000 1.192 189 A CA 1.957 54.055 52.037 0.102 0.000 0.611 189 A CB -0.305 18.703 19.000 0.013 0.000 0.832 189 A HN 0.374 nan 8.150 nan 0.000 0.442 190 Q N 0.075 119.942 119.800 0.112 0.000 2.084 190 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 190 Q C 2.040 178.090 176.000 0.083 0.000 0.978 190 Q CA 2.281 58.139 55.803 0.093 0.000 0.844 190 Q CB -0.766 28.009 28.738 0.061 0.000 0.898 190 Q HN 0.534 nan 8.270 nan 0.000 0.426 191 A N -0.045 122.826 122.820 0.086 0.000 1.917 191 A HA -0.206 4.115 4.320 0.001 0.000 0.219 191 A C 2.051 179.688 177.584 0.088 0.000 1.182 191 A CA 1.716 53.797 52.037 0.073 0.000 0.633 191 A CB -1.168 17.878 19.000 0.076 0.000 0.819 191 A HN 0.615 nan 8.150 nan 0.000 0.448 192 F N 0.997 120.953 119.950 0.010 0.000 2.102 192 F HA -0.013 4.514 4.527 -0.001 0.000 0.298 192 F C 2.453 178.260 175.800 0.012 0.000 1.105 192 F CA 1.353 59.359 58.000 0.010 0.000 1.239 192 F CB -0.598 38.407 39.000 0.008 0.000 0.991 192 F HN 0.238 nan 8.300 nan 0.000 0.474 193 A N 0.088 122.811 122.820 -0.161 0.000 1.948 193 A HA -0.220 4.100 4.320 0.001 0.000 0.220 193 A C 1.791 179.237 177.584 -0.230 0.000 1.177 193 A CA 2.213 54.103 52.037 -0.245 0.000 0.636 193 A CB -0.965 18.046 19.000 0.018 0.000 0.815 193 A HN 0.531 nan 8.150 nan 0.000 0.449 194 D N -0.344 119.974 120.400 -0.137 0.000 2.305 194 D HA 0.014 4.654 4.640 0.001 0.000 0.206 194 D C 0.269 176.502 176.300 -0.112 0.000 0.974 194 D CA 0.373 54.316 54.000 -0.095 0.000 0.871 194 D CB -0.263 40.513 40.800 -0.040 0.000 0.947 194 D HN 0.381 nan 8.370 nan 0.000 0.516 195 D N 1.695 122.010 120.400 -0.141 0.000 2.349 195 D HA -0.020 4.620 4.640 0.001 0.000 0.266 195 D C -1.568 174.647 176.300 -0.142 0.000 1.293 195 D CA -1.413 52.520 54.000 -0.113 0.000 0.926 195 D CB 1.266 42.016 40.800 -0.084 0.000 1.090 195 D HN 0.057 nan 8.370 nan 0.000 0.502 196 P HA 0.012 nan 4.420 nan 0.000 0.241 196 P C 0.362 177.619 177.300 -0.071 0.000 1.191 196 P CA 0.225 63.272 63.100 -0.089 0.000 0.771 196 P CB 0.518 32.181 31.700 -0.061 0.000 0.929 197 D N 0.100 120.466 120.400 -0.057 0.000 2.347 197 D HA 0.054 4.695 4.640 0.001 0.000 0.215 197 D C 0.758 177.041 176.300 -0.028 0.000 0.976 197 D CA 0.642 54.622 54.000 -0.034 0.000 0.884 197 D CB 0.304 41.095 40.800 -0.016 0.000 0.915 197 D HN 0.323 nan 8.370 nan 0.000 0.526 198 I N 2.283 122.820 120.570 -0.055 0.000 2.330 198 I HA 0.177 4.348 4.170 0.001 0.000 0.286 198 I C -2.355 173.727 176.117 -0.059 0.000 1.025 198 I CA -2.124 59.157 61.300 -0.031 0.000 1.197 198 I CB 1.666 39.656 38.000 -0.017 0.000 1.358 198 I HN -0.413 nan 8.210 nan 0.000 0.467 199 P HA 0.079 nan 4.420 nan 0.000 0.261 199 P C -0.932 176.365 177.300 -0.004 0.000 1.183 199 P CA 0.239 63.325 63.100 -0.023 0.000 0.761 199 P CB 0.423 32.115 31.700 -0.013 0.000 0.785 200 K N 0.842 121.224 120.400 -0.029 0.000 2.378 200 K HA 0.679 4.999 4.320 0.001 0.000 0.244 200 K C 0.000 176.608 176.600 0.012 0.000 1.039 200 K CA -0.842 55.452 56.287 0.011 0.000 0.863 200 K CB 1.294 33.771 32.500 -0.039 0.000 1.326 200 K HN 0.339 nan 8.250 nan 0.000 0.460 201 T N -1.582 112.996 114.554 0.041 0.000 2.952 201 T HA 0.225 4.576 4.350 0.001 0.000 0.286 201 T C 0.875 175.599 174.700 0.039 0.000 1.024 201 T CA -0.860 61.261 62.100 0.036 0.000 1.029 201 T CB 1.027 69.926 68.868 0.053 0.000 1.094 201 T HN 0.450 nan 8.240 nan 0.000 0.515 202 L N 2.154 123.390 121.223 0.023 0.000 2.081 202 L HA 0.111 4.451 4.340 0.001 0.000 0.212 202 L C 2.491 179.403 176.870 0.069 0.000 1.080 202 L CA 2.627 57.478 54.840 0.017 0.000 0.754 202 L CB -1.390 40.648 42.059 -0.034 0.000 0.893 202 L HN 0.996 nan 8.230 nan 0.000 0.433 203 G N -0.954 107.893 108.800 0.078 0.000 2.514 203 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 203 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 203 G C 1.553 176.541 174.900 0.148 0.000 1.198 203 G CA 1.434 46.614 45.100 0.132 0.000 0.780 203 G HN 0.351 nan 8.290 nan 0.000 0.565 204 V N 0.904 120.895 119.914 0.127 0.000 2.332 204 V HA -0.195 3.926 4.120 0.001 0.000 0.248 204 V C 2.776 178.966 176.094 0.160 0.000 1.055 204 V CA 1.776 64.165 62.300 0.149 0.000 1.038 204 V CB -0.417 31.520 31.823 0.190 0.000 0.651 204 V HN 0.389 nan 8.190 nan 0.000 0.450 205 I N -1.077 119.575 120.570 0.137 0.000 2.202 205 I HA -0.234 3.936 4.170 0.001 0.000 0.242 205 I C 2.268 178.508 176.117 0.206 0.000 1.091 205 I CA 1.737 63.115 61.300 0.129 0.000 1.368 205 I CB -0.368 37.674 38.000 0.070 0.000 1.058 205 I HN 0.333 nan 8.210 nan 0.000 0.410 206 F N 1.623 121.598 119.950 0.041 0.000 2.134 206 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 206 F C 2.244 178.131 175.800 0.145 0.000 1.097 206 F CA 1.370 59.406 58.000 0.060 0.000 1.264 206 F CB -1.215 37.772 39.000 -0.021 0.000 1.001 206 F HN 0.022 nan 8.300 nan 0.000 0.479 207 G N 0.570 109.362 108.800 -0.013 0.000 2.586 207 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 207 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 207 G C 1.789 176.736 174.900 0.079 0.000 1.216 207 G CA 1.873 46.943 45.100 -0.050 0.000 0.786 207 G HN 0.327 nan 8.290 nan 0.000 0.583 208 V N 0.708 120.686 119.914 0.106 0.000 2.546 208 V HA -0.183 3.938 4.120 0.001 0.000 0.254 208 V C 2.956 179.127 176.094 0.128 0.000 1.076 208 V CA 2.259 64.622 62.300 0.106 0.000 1.087 208 V CB -0.316 31.595 31.823 0.146 0.000 0.674 208 V HN 0.500 nan 8.190 nan 0.000 0.470 209 S N -1.406 114.381 115.700 0.145 0.000 2.356 209 S HA -0.190 4.280 4.470 0.001 0.000 0.219 209 S C 1.632 176.310 174.600 0.129 0.000 1.036 209 S CA 1.205 59.497 58.200 0.153 0.000 0.965 209 S CB -0.425 62.910 63.200 0.226 0.000 0.864 209 S HN 0.729 nan 8.310 nan 0.000 0.471 210 W N 1.540 122.759 121.300 -0.134 0.000 2.338 210 W HA -0.157 4.505 4.660 0.003 0.000 0.304 210 W C 1.787 178.189 176.519 -0.194 0.000 1.212 210 W CA 1.719 58.926 57.345 -0.230 0.000 1.264 210 W CB -0.844 28.197 29.460 -0.698 0.000 1.142 210 W HN 0.403 nan 8.180 nan 0.000 0.512 211 F N 0.960 120.754 119.950 -0.261 0.000 2.027 211 F HA -0.332 4.194 4.527 -0.002 0.000 0.297 211 F C 2.261 177.743 175.800 -0.531 0.000 1.129 211 F CA 2.818 60.490 58.000 -0.546 0.000 1.195 211 F CB -0.887 37.967 39.000 -0.244 0.000 0.960 211 F HN -0.155 nan 8.300 nan 0.000 0.485 212 L N 0.048 121.304 121.223 0.055 0.000 2.127 212 L HA -0.246 4.095 4.340 0.001 0.000 0.211 212 L C 2.609 179.364 176.870 -0.191 0.000 1.089 212 L CA 1.562 56.405 54.840 0.005 0.000 0.757 212 L CB -0.734 41.369 42.059 0.073 0.000 0.899 212 L HN 0.398 nan 8.230 nan 0.000 0.434 213 S N -1.850 113.702 115.700 -0.246 0.000 2.421 213 S HA -0.068 4.402 4.470 0.001 0.000 0.224 213 S C 1.834 176.199 174.600 -0.391 0.000 1.035 213 S CA 0.147 58.198 58.200 -0.247 0.000 0.953 213 S CB -0.016 63.095 63.200 -0.148 0.000 0.810 213 S HN 0.343 nan 8.310 nan 0.000 0.497 214 Q N 0.263 119.656 119.800 -0.679 0.000 2.373 214 Q HA 0.371 4.711 4.340 0.001 0.000 0.210 214 Q C 2.070 177.589 176.000 -0.802 0.000 0.913 214 Q CA 0.578 55.918 55.803 -0.771 0.000 0.911 214 Q CB 0.072 28.102 28.738 -1.180 0.000 1.040 214 Q HN 0.527 nan 8.270 nan 0.000 0.521 215 V N 0.098 119.385 119.914 -1.045 0.000 2.911 215 V HA 0.155 4.276 4.120 0.001 0.000 0.237 215 V C 2.085 177.678 176.094 -0.836 0.000 1.156 215 V CA 1.074 62.751 62.300 -1.037 0.000 1.180 215 V CB -0.428 30.428 31.823 -1.612 0.000 0.932 215 V HN 0.175 nan 8.190 nan 0.000 0.483 216 A N 1.615 123.890 122.820 -0.908 0.000 1.948 216 A HA -0.132 4.188 4.320 0.001 0.000 0.220 216 A C 0.541 177.964 177.584 -0.268 0.000 1.177 216 A CA 2.299 54.051 52.037 -0.474 0.000 0.636 216 A CB -1.902 16.976 19.000 -0.203 0.000 0.815 216 A HN 0.577 nan 8.150 nan 0.000 0.449 217 P HA -0.107 nan 4.420 nan 0.000 0.220 217 P C 0.459 177.671 177.300 -0.147 0.000 1.148 217 P CA 0.946 63.946 63.100 -0.167 0.000 0.803 217 P CB -0.231 31.373 31.700 -0.161 0.000 0.782 218 N N -0.802 117.783 118.700 -0.191 0.000 2.412 218 N HA 0.039 4.780 4.740 0.001 0.000 0.184 218 N C 0.703 176.152 175.510 -0.102 0.000 1.101 218 N CA 0.395 53.361 53.050 -0.140 0.000 0.881 218 N CB -0.070 38.321 38.487 -0.159 0.000 0.969 218 N HN 0.176 nan 8.380 nan 0.000 0.459 219 L N 0.508 121.662 121.223 -0.115 0.000 2.440 219 L HA 0.271 4.612 4.340 0.001 0.000 0.262 219 L C 0.612 177.479 176.870 -0.005 0.000 1.072 219 L CA -0.368 54.447 54.840 -0.042 0.000 0.798 219 L CB 0.371 42.402 42.059 -0.046 0.000 1.307 219 L HN -0.146 nan 8.230 nan 0.000 0.475 220 D N 0.000 120.425 120.400 0.041 0.000 6.856 220 D HA 0.000 4.641 4.640 0.001 0.000 0.175 220 D CA 0.000 54.026 54.000 0.044 0.000 0.868 220 D CB 0.000 40.834 40.800 0.056 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683