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 2b66_1_D DATA FIRST_RESID 60 DATA SEQUENCE QYRIIDFKRD KDGIPGRVAT IEYDPNRSAN IALINYADGE KRYIIAPKNL DATA SEQUENCE KVGMEIMSGP DADIKIGNAL PLENIPVGTL VHNIELKPGR GGQLVRAAGT DATA SEQUENCE SAQVLGKEGK YVIVRLASGE VRMILGKCRA TVGEVGNGGR TDKPFVKAGN DATA SEQUENCE KHHKMKAXXX XXPNVRGVAM NAVDHPFG 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 60 Q HA 0.000 nan 4.340 nan 0.000 0.214 60 Q C 0.000 175.900 176.000 -0.167 0.000 1.003 60 Q CA 0.000 55.656 55.803 -0.246 0.000 1.022 60 Q CB 0.000 28.641 28.738 -0.162 0.000 1.108 61 Y N 1.921 122.217 120.300 -0.006 0.000 3.010 61 Y HA -0.339 4.211 4.550 -0.000 0.000 0.208 61 Y C 0.939 176.824 175.900 -0.025 0.000 1.265 61 Y CA 1.381 59.473 58.100 -0.013 0.000 0.797 61 Y CB -0.696 37.757 38.460 -0.013 0.000 1.228 61 Y HN 0.569 nan 8.280 nan 0.000 0.393 62 R N -0.421 120.133 120.500 0.091 0.000 2.741 62 R HA 0.590 4.930 4.340 0.000 0.000 0.276 62 R C -1.458 174.844 176.300 0.003 0.000 1.028 62 R CA -0.776 55.339 56.100 0.023 0.000 0.865 62 R CB 0.544 30.826 30.300 -0.029 0.000 1.268 62 R HN 0.160 nan 8.270 nan 0.000 0.475 63 I N -0.021 120.538 120.570 -0.017 0.000 4.787 63 I HA 0.557 4.727 4.170 0.000 0.000 0.181 63 I C 1.030 177.133 176.117 -0.022 0.000 1.094 63 I CA -0.046 61.248 61.300 -0.010 0.000 1.670 63 I CB -0.033 37.957 38.000 -0.017 0.000 1.325 63 I HN 0.845 nan 8.210 nan 0.000 0.439 64 I N -2.450 118.126 120.570 0.009 0.000 1.285 64 I HA 0.062 4.232 4.170 0.000 0.000 0.312 64 I C -0.467 175.709 176.117 0.098 0.000 1.786 64 I CA -0.488 60.829 61.300 0.029 0.000 2.822 64 I CB -0.617 37.385 38.000 0.004 0.000 1.934 64 I HN 0.364 nan 8.210 nan 0.000 0.593 65 D N 0.876 121.368 120.400 0.153 0.000 2.478 65 D HA 0.645 5.285 4.640 0.000 0.000 0.263 65 D C -0.609 175.878 176.300 0.310 0.000 1.153 65 D CA -0.129 53.990 54.000 0.198 0.000 1.038 65 D CB 2.229 43.137 40.800 0.179 0.000 1.120 65 D HN 0.871 nan 8.370 nan 0.000 0.564 66 F N 0.532 120.517 119.950 0.058 0.000 3.501 66 F HA 0.129 4.656 4.527 0.000 0.000 0.495 66 F C -1.694 174.129 175.800 0.038 0.000 0.711 66 F CA -0.643 57.386 58.000 0.048 0.000 1.453 66 F CB -0.678 38.347 39.000 0.042 0.000 2.946 66 F HN 0.439 nan 8.300 nan 0.000 0.637 67 K N 1.454 121.652 120.400 -0.336 0.000 1.238 67 K HA 0.094 4.414 4.320 0.000 0.000 1.024 67 K C -1.814 174.697 176.600 -0.148 0.000 0.671 67 K CA -0.427 55.615 56.287 -0.408 0.000 0.808 67 K CB -1.059 31.058 32.500 -0.638 0.000 3.370 67 K HN 0.515 nan 8.250 nan 0.000 0.156 68 R N 1.452 121.896 120.500 -0.094 0.000 2.500 68 R HA 0.657 4.997 4.340 0.000 0.000 0.275 68 R C 0.160 176.436 176.300 -0.039 0.000 1.051 68 R CA -0.293 55.798 56.100 -0.015 0.000 1.088 68 R CB 0.461 30.790 30.300 0.049 0.000 1.063 68 R HN 0.667 nan 8.270 nan 0.000 0.511 69 D N -0.009 120.376 120.400 -0.025 0.000 2.738 69 D HA -0.013 4.627 4.640 0.000 0.000 0.345 69 D C -1.019 175.261 176.300 -0.033 0.000 1.465 69 D CA -0.088 53.893 54.000 -0.032 0.000 0.935 69 D CB 0.347 41.123 40.800 -0.040 0.000 1.543 69 D HN 0.546 nan 8.370 nan 0.000 0.399 70 K N 0.862 121.238 120.400 -0.040 0.000 2.425 70 K HA 0.647 4.967 4.320 0.000 0.000 0.259 70 K C -0.909 175.687 176.600 -0.008 0.000 0.978 70 K CA -0.502 55.749 56.287 -0.061 0.000 0.883 70 K CB 2.529 34.940 32.500 -0.149 0.000 1.110 70 K HN -0.361 nan 8.250 nan 0.000 0.436 71 D N 1.169 121.578 120.400 0.014 0.000 2.658 71 D HA 0.500 5.140 4.640 0.000 0.000 0.243 71 D C 0.946 177.275 176.300 0.049 0.000 1.159 71 D CA 0.522 54.555 54.000 0.056 0.000 1.084 71 D CB 1.051 41.872 40.800 0.035 0.000 1.227 71 D HN 0.626 nan 8.370 nan 0.000 0.636 72 G N -0.411 108.415 108.800 0.044 0.000 2.238 72 G HA2 -0.289 3.671 3.960 0.000 0.000 0.270 72 G HA3 -0.289 3.671 3.960 0.000 0.000 0.270 72 G C 0.404 175.343 174.900 0.066 0.000 0.977 72 G CA 0.931 46.054 45.100 0.038 0.000 0.639 72 G HN 0.425 nan 8.290 nan 0.000 0.544 73 I N 2.450 123.092 120.570 0.121 0.000 2.754 73 I HA 0.285 4.455 4.170 0.000 0.000 0.285 73 I C -1.651 174.559 176.117 0.155 0.000 1.166 73 I CA -2.025 59.412 61.300 0.228 0.000 1.417 73 I CB 0.662 38.982 38.000 0.534 0.000 1.382 73 I HN -0.065 nan 8.210 nan 0.000 0.588 74 P HA 0.147 nan 4.420 nan 0.000 0.287 74 P C -0.262 176.953 177.300 -0.141 0.000 1.307 74 P CA -0.213 62.889 63.100 0.003 0.000 0.777 74 P CB 0.878 32.590 31.700 0.021 0.000 0.883 75 G N 4.328 113.021 108.800 -0.179 0.000 2.393 75 G HA2 0.316 4.276 3.960 0.000 0.000 0.311 75 G HA3 0.316 4.276 3.960 0.000 0.000 0.311 75 G C -0.255 174.533 174.900 -0.186 0.000 1.067 75 G CA -0.498 44.431 45.100 -0.284 0.000 1.000 75 G HN 0.388 nan 8.290 nan 0.000 0.422 76 R N 2.741 123.126 120.500 -0.193 0.000 2.393 76 R HA 0.250 4.590 4.340 0.000 0.000 0.315 76 R C -0.297 175.932 176.300 -0.119 0.000 0.952 76 R CA -0.731 55.297 56.100 -0.120 0.000 0.842 76 R CB 2.034 32.284 30.300 -0.083 0.000 1.163 76 R HN 0.312 nan 8.270 nan 0.000 0.450 77 V N 5.613 125.467 119.914 -0.099 0.000 2.427 77 V HA -0.135 3.985 4.120 0.000 0.000 0.240 77 V C 1.731 177.770 176.094 -0.092 0.000 1.128 77 V CA 0.921 63.163 62.300 -0.097 0.000 1.262 77 V CB -0.554 31.218 31.823 -0.085 0.000 1.277 77 V HN 1.026 nan 8.190 nan 0.000 0.482 78 A N 5.048 127.810 122.820 -0.096 0.000 1.879 78 A HA -0.212 4.108 4.320 0.000 0.000 0.234 78 A C 1.169 178.700 177.584 -0.088 0.000 1.742 78 A CA 2.741 54.728 52.037 -0.083 0.000 0.775 78 A CB -0.547 18.399 19.000 -0.090 0.000 0.849 78 A HN 1.138 nan 8.150 nan 0.000 0.487 79 T N -5.423 109.056 114.554 -0.125 0.000 2.636 79 T HA 0.386 4.736 4.350 0.000 0.000 0.298 79 T C -0.534 174.056 174.700 -0.183 0.000 1.849 79 T CA -0.146 61.882 62.100 -0.120 0.000 0.963 79 T CB -0.000 68.820 68.868 -0.080 0.000 1.907 79 T HN 1.510 nan 8.240 nan 0.000 0.496 80 I N -0.743 119.739 120.570 -0.148 0.000 2.213 80 I HA 0.521 4.691 4.170 0.000 0.000 0.295 80 I C 0.273 176.331 176.117 -0.098 0.000 1.172 80 I CA -0.105 61.017 61.300 -0.296 0.000 1.443 80 I CB -0.229 37.723 38.000 -0.080 0.000 1.491 80 I HN 0.486 nan 8.210 nan 0.000 0.652 81 E N 4.262 124.339 120.200 -0.205 0.000 2.336 81 E HA 0.104 4.454 4.350 0.000 0.000 0.214 81 E C -0.531 176.073 176.600 0.006 0.000 1.144 81 E CA -0.587 55.760 56.400 -0.089 0.000 1.294 81 E CB -0.571 28.891 29.700 -0.397 0.000 1.263 81 E HN 0.562 nan 8.360 nan 0.000 0.439 82 Y N 1.055 121.314 120.300 -0.068 0.000 3.078 82 Y HA -0.243 4.307 4.550 0.000 0.000 0.381 82 Y C 0.291 176.191 175.900 -0.000 0.000 1.155 82 Y CA 0.570 58.652 58.100 -0.030 0.000 1.574 82 Y CB -0.266 38.180 38.460 -0.024 0.000 1.034 82 Y HN 0.034 nan 8.280 nan 0.000 0.579 83 D N 4.234 124.724 120.400 0.151 0.000 2.738 83 D HA 0.376 5.016 4.640 0.000 0.000 0.237 83 D C -2.895 173.466 176.300 0.102 0.000 1.123 83 D CA -1.949 52.135 54.000 0.139 0.000 0.856 83 D CB 1.976 42.878 40.800 0.170 0.000 1.552 83 D HN 0.158 nan 8.370 nan 0.000 0.480 84 P HA 0.344 nan 4.420 nan 0.000 0.224 84 P C -0.907 176.428 177.300 0.058 0.000 1.784 84 P CA -0.488 62.644 63.100 0.054 0.000 1.198 84 P CB -0.143 31.575 31.700 0.029 0.000 1.654 85 N N 2.565 121.301 118.700 0.060 0.000 1.926 85 N HA -0.013 4.727 4.740 0.000 0.000 0.236 85 N C 0.448 175.987 175.510 0.048 0.000 1.483 85 N CA -0.523 52.564 53.050 0.062 0.000 0.857 85 N CB 0.113 38.641 38.487 0.069 0.000 1.084 85 N HN 0.090 nan 8.380 nan 0.000 0.647 86 R N 0.567 121.094 120.500 0.045 0.000 2.436 86 R HA 0.095 4.435 4.340 0.000 0.000 0.209 86 R C 0.366 176.688 176.300 0.036 0.000 0.593 86 R CA 0.683 56.805 56.100 0.036 0.000 0.818 86 R CB -1.430 28.892 30.300 0.038 0.000 1.400 86 R HN 0.522 nan 8.270 nan 0.000 0.523 87 S N -1.661 114.061 115.700 0.036 0.000 2.929 87 S HA -0.228 4.242 4.470 0.000 0.000 0.271 87 S C 0.479 175.100 174.600 0.036 0.000 1.295 87 S CA 0.882 59.101 58.200 0.031 0.000 1.277 87 S CB -2.199 61.016 63.200 0.025 0.000 1.557 87 S HN 1.194 nan 8.310 nan 0.000 0.666 88 A N 1.395 124.243 122.820 0.046 0.000 2.301 88 A HA 0.694 5.014 4.320 0.000 0.000 0.312 88 A C 0.093 177.706 177.584 0.048 0.000 1.182 88 A CA -0.548 51.517 52.037 0.047 0.000 0.826 88 A CB 0.433 19.472 19.000 0.065 0.000 1.134 88 A HN 0.437 nan 8.150 nan 0.000 0.501 89 N N 2.086 120.799 118.700 0.023 0.000 2.564 89 N HA 0.467 5.207 4.740 0.000 0.000 0.248 89 N C -1.383 174.083 175.510 -0.074 0.000 0.986 89 N CA -0.143 52.908 53.050 0.002 0.000 0.921 89 N CB 1.409 39.907 38.487 0.019 0.000 1.136 89 N HN 0.451 nan 8.380 nan 0.000 0.509 90 I N 1.089 121.617 120.570 -0.069 0.000 2.910 90 I HA 0.690 4.860 4.170 0.000 0.000 0.310 90 I C -0.139 175.834 176.117 -0.241 0.000 1.043 90 I CA -1.144 60.089 61.300 -0.112 0.000 1.053 90 I CB 1.893 39.885 38.000 -0.014 0.000 1.242 90 I HN 0.477 nan 8.210 nan 0.000 0.452 91 A N 3.454 126.123 122.820 -0.251 0.000 2.386 91 A HA 0.724 5.044 4.320 0.000 0.000 0.311 91 A C -1.425 175.991 177.584 -0.279 0.000 1.068 91 A CA -0.650 51.196 52.037 -0.319 0.000 0.743 91 A CB 0.825 19.671 19.000 -0.256 0.000 1.258 91 A HN 0.477 nan 8.150 nan 0.000 0.429 92 L N 1.878 122.896 121.223 -0.342 0.000 2.660 92 L HA 0.033 4.373 4.340 0.000 0.000 0.272 92 L C 0.179 177.002 176.870 -0.079 0.000 1.194 92 L CA 0.515 55.259 54.840 -0.160 0.000 0.945 92 L CB -0.509 41.497 42.059 -0.088 0.000 1.212 92 L HN 0.584 nan 8.230 nan 0.000 0.490 93 I N 5.276 125.826 120.570 -0.034 0.000 2.291 93 I HA 0.154 4.324 4.170 0.000 0.000 0.292 93 I C 0.312 176.393 176.117 -0.059 0.000 1.064 93 I CA 0.230 61.484 61.300 -0.077 0.000 1.269 93 I CB -0.193 37.746 38.000 -0.101 0.000 1.418 93 I HN 0.493 nan 8.210 nan 0.000 0.485 94 N N 7.492 126.145 118.700 -0.079 0.000 2.402 94 N HA 0.088 4.828 4.740 0.000 0.000 0.252 94 N C -0.785 174.687 175.510 -0.064 0.000 1.118 94 N CA -0.153 52.883 53.050 -0.024 0.000 0.945 94 N CB 0.547 39.026 38.487 -0.013 0.000 1.147 94 N HN 0.505 nan 8.380 nan 0.000 0.495 95 Y N 0.741 121.044 120.300 0.006 0.000 2.289 95 Y HA 0.128 4.678 4.550 0.000 0.000 0.332 95 Y C 1.593 177.495 175.900 0.002 0.000 1.324 95 Y CA -0.270 57.832 58.100 0.003 0.000 1.478 95 Y CB 0.710 39.173 38.460 0.005 0.000 1.378 95 Y HN 0.542 nan 8.280 nan 0.000 0.558 96 A N 0.491 123.447 122.820 0.226 0.000 1.835 96 A HA -0.245 4.075 4.320 0.000 0.000 0.215 96 A C 1.919 179.555 177.584 0.088 0.000 1.199 96 A CA 2.136 54.241 52.037 0.114 0.000 0.615 96 A CB -0.965 18.094 19.000 0.098 0.000 0.838 96 A HN 0.909 nan 8.150 nan 0.000 0.444 97 D N -1.546 118.903 120.400 0.082 0.000 2.149 97 D HA -0.032 4.608 4.640 0.000 0.000 0.194 97 D C 1.406 177.736 176.300 0.051 0.000 1.001 97 D CA 2.776 56.804 54.000 0.046 0.000 0.849 97 D CB -0.275 40.537 40.800 0.019 0.000 0.939 97 D HN 0.763 nan 8.370 nan 0.000 0.449 98 G N -0.611 108.237 108.800 0.079 0.000 2.421 98 G HA2 -0.193 3.767 3.960 0.000 0.000 0.188 98 G HA3 -0.193 3.767 3.960 0.000 0.000 0.188 98 G C -0.237 174.714 174.900 0.084 0.000 1.001 98 G CA 0.132 45.275 45.100 0.072 0.000 0.693 98 G HN 0.537 nan 8.290 nan 0.000 0.479 99 E N 1.782 122.028 120.200 0.077 0.000 2.452 99 E HA 0.437 4.787 4.350 0.000 0.000 0.261 99 E C 0.036 176.729 176.600 0.155 0.000 0.987 99 E CA 0.258 56.698 56.400 0.067 0.000 0.926 99 E CB 0.945 30.637 29.700 -0.013 0.000 0.934 99 E HN 0.480 nan 8.360 nan 0.000 0.452 100 K N 2.295 122.781 120.400 0.143 0.000 2.296 100 K HA 0.620 4.940 4.320 0.000 0.000 0.243 100 K C -0.286 176.435 176.600 0.201 0.000 1.082 100 K CA -1.125 55.276 56.287 0.191 0.000 0.929 100 K CB 1.465 34.051 32.500 0.144 0.000 1.353 100 K HN 0.397 nan 8.250 nan 0.000 0.536 101 R N 0.758 121.383 120.500 0.208 0.000 4.887 101 R HA 0.039 4.379 4.340 0.000 0.000 0.269 101 R C -1.769 174.684 176.300 0.255 0.000 0.993 101 R CA -0.527 55.705 56.100 0.219 0.000 1.421 101 R CB 0.173 30.603 30.300 0.216 0.000 1.236 101 R HN 0.477 nan 8.270 nan 0.000 0.603 102 Y N 3.455 123.788 120.300 0.056 0.000 2.783 102 Y HA 0.074 4.624 4.550 0.000 0.000 0.359 102 Y C 0.989 176.920 175.900 0.051 0.000 1.220 102 Y CA 0.255 58.380 58.100 0.042 0.000 1.649 102 Y CB -0.159 38.325 38.460 0.040 0.000 1.273 102 Y HN 0.437 nan 8.280 nan 0.000 0.506 103 I N 3.737 124.374 120.570 0.113 0.000 2.783 103 I HA 0.255 4.425 4.170 0.000 0.000 0.312 103 I C 0.013 176.170 176.117 0.066 0.000 0.988 103 I CA -1.211 60.144 61.300 0.091 0.000 1.182 103 I CB 0.668 38.696 38.000 0.046 0.000 1.368 103 I HN 0.321 nan 8.210 nan 0.000 0.511 104 I N 3.835 124.455 120.570 0.084 0.000 3.524 104 I HA -0.172 3.998 4.170 0.000 0.000 0.291 104 I C 0.966 177.107 176.117 0.040 0.000 1.259 104 I CA 0.720 62.072 61.300 0.088 0.000 1.345 104 I CB -0.914 37.154 38.000 0.112 0.000 1.316 104 I HN 0.589 nan 8.210 nan 0.000 0.594 105 A N 1.596 124.437 122.820 0.035 0.000 2.538 105 A HA 0.463 4.783 4.320 0.000 0.000 0.269 105 A C -1.845 175.717 177.584 -0.037 0.000 1.231 105 A CA -0.532 51.491 52.037 -0.023 0.000 0.948 105 A CB -1.009 17.977 19.000 -0.024 0.000 1.110 105 A HN 0.671 nan 8.150 nan 0.000 0.529 106 P HA -0.139 nan 4.420 nan 0.000 0.180 106 P C 0.116 177.383 177.300 -0.055 0.000 1.169 106 P CA 0.599 63.673 63.100 -0.044 0.000 1.228 106 P CB -1.098 30.782 31.700 0.299 0.000 1.668 107 K N 3.303 123.651 120.400 -0.087 0.000 2.463 107 K HA -0.337 3.983 4.320 0.000 0.000 0.248 107 K C 0.647 177.216 176.600 -0.052 0.000 1.085 107 K CA 1.531 57.775 56.287 -0.072 0.000 1.110 107 K CB -0.149 32.310 32.500 -0.068 0.000 0.702 107 K HN 0.566 nan 8.250 nan 0.000 0.420 108 N N 0.771 119.440 118.700 -0.051 0.000 1.641 108 N HA -0.257 4.483 4.740 0.000 0.000 0.192 108 N C -1.086 174.396 175.510 -0.047 0.000 0.900 108 N CA 0.313 53.340 53.050 -0.039 0.000 1.099 108 N CB -0.834 37.639 38.487 -0.023 0.000 1.455 108 N HN 0.597 nan 8.380 nan 0.000 0.487 109 L N 0.247 121.449 121.223 -0.036 0.000 3.701 109 L HA -0.226 4.114 4.340 0.000 0.000 0.574 109 L C 0.076 176.913 176.870 -0.056 0.000 1.049 109 L CA 0.640 55.454 54.840 -0.043 0.000 0.951 109 L CB -1.066 40.967 42.059 -0.045 0.000 1.081 109 L HN 0.342 nan 8.230 nan 0.000 0.729 110 K N 1.590 121.962 120.400 -0.045 0.000 2.518 110 K HA 0.071 4.391 4.320 0.000 0.000 0.276 110 K C 1.623 178.191 176.600 -0.054 0.000 0.974 110 K CA -0.004 56.256 56.287 -0.045 0.000 0.986 110 K CB 0.745 33.227 32.500 -0.029 0.000 0.901 110 K HN 0.233 nan 8.250 nan 0.000 0.497 111 V N 2.475 122.355 119.914 -0.056 0.000 2.300 111 V HA -0.348 3.772 4.120 0.000 0.000 0.247 111 V C 1.743 177.806 176.094 -0.051 0.000 1.018 111 V CA 2.433 64.700 62.300 -0.056 0.000 1.089 111 V CB -1.493 30.310 31.823 -0.032 0.000 0.741 111 V HN 1.102 nan 8.190 nan 0.000 0.500 112 G N 1.231 110.009 108.800 -0.036 0.000 2.617 112 G HA2 -0.173 3.787 3.960 0.000 0.000 0.245 112 G HA3 -0.173 3.787 3.960 0.000 0.000 0.245 112 G C 0.378 175.253 174.900 -0.042 0.000 0.699 112 G CA 0.728 45.808 45.100 -0.033 0.000 1.883 112 G HN 0.492 nan 8.290 nan 0.000 0.565 113 M N -0.458 119.109 119.600 -0.055 0.000 6.534 113 M HA -0.103 4.377 4.480 0.000 0.000 0.084 113 M C 1.010 177.275 176.300 -0.058 0.000 0.591 113 M CA 2.301 57.561 55.300 -0.066 0.000 1.167 113 M CB -0.441 32.113 32.600 -0.077 0.000 0.430 113 M HN 0.707 nan 8.290 nan 0.000 0.155 114 E N -2.806 117.353 120.200 -0.067 0.000 2.802 114 E HA 0.302 4.652 4.350 0.000 0.000 0.387 114 E C -0.987 175.577 176.600 -0.060 0.000 0.882 114 E CA 0.391 56.757 56.400 -0.056 0.000 1.242 114 E CB -2.773 26.902 29.700 -0.042 0.000 1.387 114 E HN 0.775 nan 8.360 nan 0.000 0.407 115 I N -3.759 116.762 120.570 -0.082 0.000 3.452 115 I HA 0.897 5.067 4.170 0.000 0.000 0.319 115 I C 0.056 176.108 176.117 -0.109 0.000 1.262 115 I CA -0.764 60.487 61.300 -0.080 0.000 0.958 115 I CB 0.953 38.910 38.000 -0.072 0.000 1.311 115 I HN 0.223 nan 8.210 nan 0.000 0.463 116 M N -1.293 118.250 119.600 -0.096 0.000 1.434 116 M HA 0.347 4.827 4.480 0.000 0.000 0.569 116 M C -1.177 175.090 176.300 -0.056 0.000 2.224 116 M CA 0.688 55.928 55.300 -0.100 0.000 0.522 116 M CB 0.029 32.585 32.600 -0.074 0.000 4.347 116 M HN 0.905 nan 8.290 nan 0.000 0.427 117 S N -1.119 114.565 115.700 -0.028 0.000 4.063 117 S HA 0.680 5.150 4.470 0.000 0.000 0.275 117 S C -0.719 173.875 174.600 -0.010 0.000 1.029 117 S CA 0.021 58.208 58.200 -0.022 0.000 1.325 117 S CB 0.795 63.983 63.200 -0.020 0.000 1.800 117 S HN 1.745 nan 8.310 nan 0.000 0.406 118 G N 1.017 109.814 108.800 -0.006 0.000 2.453 118 G HA2 0.269 4.229 3.960 0.000 0.000 0.665 118 G HA3 0.269 4.229 3.960 0.000 0.000 0.665 118 G C -3.153 171.741 174.900 -0.011 0.000 1.411 118 G CA -0.394 44.705 45.100 -0.002 0.000 0.889 118 G HN 0.334 nan 8.290 nan 0.000 0.651 119 P HA -0.089 nan 4.420 nan 0.000 0.217 119 P C 1.410 178.701 177.300 -0.015 0.000 1.148 119 P CA 1.803 64.894 63.100 -0.014 0.000 0.828 119 P CB 0.019 31.712 31.700 -0.011 0.000 0.783 120 D N -0.225 120.168 120.400 -0.012 0.000 1.585 120 D HA 0.089 4.729 4.640 0.000 0.000 0.318 120 D C 0.856 177.147 176.300 -0.015 0.000 1.129 120 D CA 0.731 54.724 54.000 -0.012 0.000 0.954 120 D CB -0.363 40.431 40.800 -0.009 0.000 1.611 120 D HN 0.125 nan 8.370 nan 0.000 0.555 121 A N -0.583 122.228 122.820 -0.015 0.000 3.251 121 A HA 0.464 4.784 4.320 0.000 0.000 0.303 121 A C -1.706 175.867 177.584 -0.018 0.000 1.144 121 A CA 0.238 52.264 52.037 -0.017 0.000 0.606 121 A CB 1.018 20.009 19.000 -0.016 0.000 1.494 121 A HN 0.807 nan 8.150 nan 0.000 0.653 122 D N -1.479 118.911 120.400 -0.018 0.000 2.648 122 D HA -0.089 4.551 4.640 0.000 0.000 0.097 122 D C -0.301 175.987 176.300 -0.020 0.000 0.901 122 D CA 0.375 54.364 54.000 -0.018 0.000 0.973 122 D CB -2.012 38.777 40.800 -0.019 0.000 0.689 122 D HN 0.543 nan 8.370 nan 0.000 0.461 123 I N 0.072 120.632 120.570 -0.017 0.000 2.479 123 I HA -0.224 3.946 4.170 0.000 0.000 0.258 123 I C 1.389 177.498 176.117 -0.014 0.000 1.165 123 I CA 0.847 62.137 61.300 -0.016 0.000 1.422 123 I CB -0.534 37.460 38.000 -0.010 0.000 1.087 123 I HN 0.176 nan 8.210 nan 0.000 0.441 124 K N 2.201 122.592 120.400 -0.015 0.000 2.524 124 K HA -0.135 4.185 4.320 0.000 0.000 0.233 124 K C 0.264 176.857 176.600 -0.012 0.000 1.251 124 K CA 0.493 56.771 56.287 -0.015 0.000 1.383 124 K CB -1.560 30.928 32.500 -0.020 0.000 1.044 124 K HN 0.269 nan 8.250 nan 0.000 0.461 125 I N 0.132 120.700 120.570 -0.003 0.000 2.998 125 I HA -0.444 3.726 4.170 0.000 0.000 0.253 125 I C 1.774 177.897 176.117 0.010 0.000 0.950 125 I CA 1.588 62.894 61.300 0.011 0.000 2.281 125 I CB -0.505 37.501 38.000 0.011 0.000 0.872 125 I HN 0.860 nan 8.210 nan 0.000 0.400 126 G N 2.840 111.667 108.800 0.044 0.000 2.651 126 G HA2 -0.380 3.580 3.960 0.000 0.000 0.315 126 G HA3 -0.380 3.580 3.960 0.000 0.000 0.315 126 G C 0.141 175.026 174.900 -0.024 0.000 1.258 126 G CA 0.535 45.663 45.100 0.046 0.000 1.002 126 G HN 1.288 nan 8.290 nan 0.000 0.551 127 N N -0.660 118.015 118.700 -0.042 0.000 5.358 127 N HA 0.221 4.961 4.740 0.000 0.000 0.365 127 N C -0.094 175.362 175.510 -0.090 0.000 1.010 127 N CA 2.431 55.445 53.050 -0.061 0.000 2.672 127 N CB -0.961 37.498 38.487 -0.047 0.000 0.537 127 N HN 2.437 nan 8.380 nan 0.000 0.770 128 A N -0.481 122.290 122.820 -0.082 0.000 2.582 128 A HA 0.752 5.072 4.320 0.000 0.000 0.297 128 A C -1.141 176.402 177.584 -0.069 0.000 1.059 128 A CA -0.650 51.329 52.037 -0.098 0.000 0.705 128 A CB 1.096 20.010 19.000 -0.143 0.000 1.279 128 A HN 0.474 nan 8.150 nan 0.000 0.404 129 L N 0.885 122.070 121.223 -0.064 0.000 2.223 129 L HA 0.639 4.979 4.340 0.000 0.000 0.243 129 L C -2.398 174.442 176.870 -0.051 0.000 1.105 129 L CA -2.696 52.115 54.840 -0.049 0.000 0.943 129 L CB 2.837 44.874 42.059 -0.037 0.000 1.542 129 L HN 0.461 nan 8.230 nan 0.000 0.437 130 P HA 0.099 nan 4.420 nan 0.000 0.271 130 P C 0.568 177.847 177.300 -0.036 0.000 1.233 130 P CA -0.110 62.967 63.100 -0.038 0.000 0.789 130 P CB 0.448 32.128 31.700 -0.033 0.000 0.951 131 L N 0.256 121.461 121.223 -0.031 0.000 1.941 131 L HA -0.282 4.058 4.340 0.000 0.000 0.224 131 L C 2.326 179.177 176.870 -0.030 0.000 1.081 131 L CA 1.930 56.755 54.840 -0.026 0.000 0.784 131 L CB -1.200 40.849 42.059 -0.018 0.000 0.894 131 L HN 0.530 nan 8.230 nan 0.000 0.436 132 E N 0.634 120.813 120.200 -0.036 0.000 2.340 132 E HA -0.313 4.037 4.350 0.000 0.000 0.246 132 E C 0.682 177.261 176.600 -0.035 0.000 1.077 132 E CA 2.101 58.476 56.400 -0.042 0.000 1.060 132 E CB -0.212 29.463 29.700 -0.042 0.000 0.935 132 E HN 0.415 nan 8.360 nan 0.000 0.495 133 N N 0.753 119.434 118.700 -0.032 0.000 2.971 133 N HA 0.192 4.932 4.740 0.000 0.000 0.294 133 N C -0.899 174.595 175.510 -0.027 0.000 1.210 133 N CA 0.670 53.703 53.050 -0.028 0.000 1.157 133 N CB -0.168 38.303 38.487 -0.027 0.000 1.450 133 N HN 0.178 nan 8.380 nan 0.000 0.527 134 I N 0.699 121.255 120.570 -0.024 0.000 2.785 134 I HA 0.242 4.412 4.170 0.000 0.000 0.293 134 I C -2.247 173.861 176.117 -0.015 0.000 1.446 134 I CA -1.576 59.712 61.300 -0.021 0.000 1.028 134 I CB 2.927 40.913 38.000 -0.023 0.000 1.349 134 I HN 0.034 nan 8.210 nan 0.000 0.438 135 P HA 0.318 nan 4.420 nan 0.000 0.277 135 P C -1.043 176.256 177.300 -0.002 0.000 1.276 135 P CA -0.315 62.781 63.100 -0.006 0.000 0.788 135 P CB 1.057 32.755 31.700 -0.004 0.000 1.114 136 V N -0.799 119.116 119.914 0.001 0.000 2.495 136 V HA 0.560 4.680 4.120 0.000 0.000 0.298 136 V C 0.917 177.015 176.094 0.007 0.000 1.031 136 V CA 0.520 62.824 62.300 0.005 0.000 0.871 136 V CB 0.485 32.312 31.823 0.006 0.000 0.988 136 V HN 1.043 nan 8.190 nan 0.000 0.432 137 G N 3.431 112.237 108.800 0.010 0.000 2.134 137 G HA2 -0.180 3.780 3.960 0.000 0.000 0.209 137 G HA3 -0.180 3.780 3.960 0.000 0.000 0.209 137 G C 0.140 175.048 174.900 0.013 0.000 0.993 137 G CA -0.006 45.100 45.100 0.011 0.000 0.669 137 G HN 1.057 nan 8.290 nan 0.000 0.519 138 T N -0.604 113.959 114.554 0.014 0.000 2.867 138 T HA 0.740 5.090 4.350 0.000 0.000 0.282 138 T C 0.004 174.719 174.700 0.026 0.000 1.000 138 T CA -0.534 61.576 62.100 0.017 0.000 1.042 138 T CB 2.241 71.115 68.868 0.010 0.000 0.973 138 T HN 1.332 nan 8.240 nan 0.000 0.465 139 L N 1.461 122.706 121.223 0.037 0.000 2.295 139 L HA 0.919 5.259 4.340 0.000 0.000 0.285 139 L C -0.547 176.383 176.870 0.100 0.000 1.035 139 L CA -1.052 53.823 54.840 0.057 0.000 0.806 139 L CB 0.448 42.536 42.059 0.049 0.000 1.214 139 L HN 0.580 nan 8.230 nan 0.000 0.426 140 V N 2.286 122.279 119.914 0.133 0.000 3.076 140 V HA 0.683 4.803 4.120 0.000 0.000 0.311 140 V C -0.203 176.111 176.094 0.367 0.000 1.346 140 V CA -0.221 62.192 62.300 0.188 0.000 1.056 140 V CB 2.186 34.014 31.823 0.008 0.000 1.093 140 V HN 1.114 nan 8.190 nan 0.000 0.468 141 H N -0.634 118.438 119.070 0.002 0.000 5.205 141 H HA 0.286 4.842 4.556 0.000 0.000 0.194 141 H C 0.218 175.550 175.328 0.006 0.000 1.301 141 H CA -0.121 55.933 56.048 0.009 0.000 0.200 141 H CB -0.532 29.238 29.762 0.013 0.000 1.618 141 H HN 0.578 nan 8.280 nan 0.000 0.323 142 N N 2.125 120.825 118.700 0.001 0.000 2.726 142 N HA -0.179 4.561 4.740 0.000 0.000 0.263 142 N C -0.494 174.986 175.510 -0.049 0.000 0.947 142 N CA 0.618 53.629 53.050 -0.065 0.000 0.838 142 N CB -1.082 37.294 38.487 -0.185 0.000 0.923 142 N HN 0.253 nan 8.380 nan 0.000 0.559 143 I N 0.686 121.270 120.570 0.024 0.000 3.446 143 I HA -0.120 4.050 4.170 0.000 0.000 0.294 143 I C 1.231 177.353 176.117 0.009 0.000 1.185 143 I CA 0.862 62.178 61.300 0.027 0.000 1.617 143 I CB -0.281 37.756 38.000 0.062 0.000 1.576 143 I HN 0.122 nan 8.210 nan 0.000 0.741 144 E N 6.140 126.326 120.200 -0.023 0.000 1.802 144 E HA 0.015 4.365 4.350 0.000 0.000 0.265 144 E C 0.808 177.407 176.600 -0.002 0.000 1.168 144 E CA -0.171 56.211 56.400 -0.030 0.000 1.033 144 E CB 0.307 29.974 29.700 -0.055 0.000 1.095 144 E HN 0.599 nan 8.360 nan 0.000 0.436 145 L N 2.681 123.916 121.223 0.020 0.000 1.855 145 L HA -0.070 4.270 4.340 0.000 0.000 0.232 145 L C 0.949 177.831 176.870 0.022 0.000 1.090 145 L CA 1.523 56.380 54.840 0.027 0.000 0.843 145 L CB -0.498 41.585 42.059 0.040 0.000 0.895 145 L HN 0.305 nan 8.230 nan 0.000 0.431 146 K N 0.630 121.045 120.400 0.026 0.000 2.276 146 K HA 0.116 4.436 4.320 0.000 0.000 0.259 146 K C -2.096 174.512 176.600 0.013 0.000 1.001 146 K CA -1.851 54.449 56.287 0.021 0.000 0.927 146 K CB -0.298 32.217 32.500 0.025 0.000 0.969 146 K HN 0.219 nan 8.250 nan 0.000 0.490 147 P HA -0.092 nan 4.420 nan 0.000 0.231 147 P C 0.423 177.721 177.300 -0.003 0.000 1.210 147 P CA 0.932 64.033 63.100 0.001 0.000 1.332 147 P CB -0.581 31.121 31.700 0.003 0.000 1.594 148 G N 3.391 112.183 108.800 -0.013 0.000 2.194 148 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 148 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 148 G C 0.916 175.807 174.900 -0.014 0.000 0.987 148 G CA -0.558 44.529 45.100 -0.023 0.000 0.635 148 G HN 0.410 nan 8.290 nan 0.000 0.520 149 R N 1.643 122.150 120.500 0.013 0.000 2.479 149 R HA 0.137 4.477 4.340 0.000 0.000 0.212 149 R C 2.014 178.351 176.300 0.063 0.000 1.367 149 R CA 1.231 57.366 56.100 0.058 0.000 1.290 149 R CB -1.639 28.702 30.300 0.067 0.000 0.876 149 R HN 1.635 nan 8.270 nan 0.000 0.486 150 G N 0.241 108.997 108.800 -0.073 0.000 2.652 150 G HA2 -0.371 3.589 3.960 0.000 0.000 0.318 150 G HA3 -0.371 3.589 3.960 0.000 0.000 0.318 150 G C 0.429 175.125 174.900 -0.340 0.000 1.295 150 G CA 0.104 44.982 45.100 -0.369 0.000 0.999 150 G HN 0.617 nan 8.290 nan 0.000 0.548 151 G N -1.313 107.094 108.800 -0.655 0.000 2.380 151 G HA2 0.437 4.397 3.960 0.000 0.000 0.242 151 G HA3 0.437 4.397 3.960 0.000 0.000 0.242 151 G C 0.321 175.339 174.900 0.196 0.000 1.298 151 G CA 0.691 45.772 45.100 -0.032 0.000 0.878 151 G HN 0.660 nan 8.290 nan 0.000 0.542 152 Q N -0.044 119.824 119.800 0.113 0.000 2.135 152 Q HA 0.539 4.879 4.340 0.000 0.000 0.231 152 Q C -0.104 175.952 176.000 0.092 0.000 0.817 152 Q CA -0.214 55.649 55.803 0.101 0.000 1.073 152 Q CB 0.499 29.271 28.738 0.057 0.000 1.176 152 Q HN 0.487 nan 8.270 nan 0.000 0.478 153 L N -3.370 117.922 121.223 0.116 0.000 2.888 153 L HA 0.003 4.343 4.340 0.000 0.000 0.301 153 L C -1.116 175.818 176.870 0.107 0.000 0.790 153 L CA -0.278 54.619 54.840 0.095 0.000 1.126 153 L CB 0.029 42.130 42.059 0.069 0.000 1.761 153 L HN -0.303 nan 8.230 nan 0.000 0.355 154 V N 2.420 122.386 119.914 0.086 0.000 5.195 154 V HA -0.185 3.935 4.120 0.000 0.000 0.361 154 V C -0.635 175.516 176.094 0.095 0.000 0.690 154 V CA 0.759 63.110 62.300 0.086 0.000 1.388 154 V CB -1.193 30.698 31.823 0.113 0.000 1.652 154 V HN 0.564 nan 8.190 nan 0.000 0.461 155 R N 4.203 124.745 120.500 0.070 0.000 2.310 155 R HA 0.698 5.038 4.340 0.000 0.000 0.324 155 R C 1.186 177.510 176.300 0.041 0.000 0.955 155 R CA -0.073 56.067 56.100 0.067 0.000 0.830 155 R CB 1.104 31.439 30.300 0.058 0.000 1.154 155 R HN 1.473 nan 8.270 nan 0.000 0.458 156 A N 2.390 125.229 122.820 0.032 0.000 3.183 156 A HA -0.337 3.983 4.320 0.000 0.000 0.277 156 A C 1.189 178.772 177.584 -0.001 0.000 1.180 156 A CA 1.871 53.913 52.037 0.008 0.000 1.022 156 A CB -1.371 17.640 19.000 0.017 0.000 0.923 156 A HN 0.848 nan 8.150 nan 0.000 0.647 157 A N -0.094 122.732 122.820 0.010 0.000 2.626 157 A HA 0.447 4.767 4.320 0.000 0.000 0.238 157 A C 2.285 179.861 177.584 -0.013 0.000 1.641 157 A CA 1.023 53.064 52.037 0.008 0.000 1.449 157 A CB -1.790 17.224 19.000 0.024 0.000 0.888 157 A HN 2.224 nan 8.150 nan 0.000 0.628 158 G N 0.849 109.627 108.800 -0.037 0.000 3.645 158 G HA2 -0.399 3.561 3.960 0.000 0.000 0.296 158 G HA3 -0.399 3.561 3.960 0.000 0.000 0.296 158 G C 1.024 175.889 174.900 -0.058 0.000 1.048 158 G CA 1.464 46.523 45.100 -0.069 0.000 0.970 158 G HN 0.624 nan 8.290 nan 0.000 1.298 159 T N 2.182 116.721 114.554 -0.025 0.000 2.758 159 T HA 0.318 4.668 4.350 0.000 0.000 0.249 159 T C 1.437 176.142 174.700 0.009 0.000 1.011 159 T CA 0.528 62.624 62.100 -0.007 0.000 1.301 159 T CB -0.123 68.747 68.868 0.002 0.000 0.992 159 T HN 0.719 nan 8.240 nan 0.000 0.549 160 S N 3.118 118.829 115.700 0.018 0.000 2.184 160 S HA 0.651 5.121 4.470 0.000 0.000 0.159 160 S C 0.636 175.270 174.600 0.057 0.000 1.364 160 S CA -0.291 57.945 58.200 0.060 0.000 2.236 160 S CB 0.134 63.414 63.200 0.134 0.000 0.365 160 S HN 0.828 nan 8.310 nan 0.000 0.359 161 A N -0.409 122.453 122.820 0.070 0.000 2.469 161 A HA 0.746 5.066 4.320 0.000 0.000 0.299 161 A C -1.757 175.854 177.584 0.046 0.000 1.098 161 A CA -0.874 51.193 52.037 0.049 0.000 0.737 161 A CB 1.516 20.543 19.000 0.045 0.000 1.312 161 A HN 0.486 nan 8.150 nan 0.000 0.414 162 Q N 0.862 120.682 119.800 0.034 0.000 2.932 162 Q HA 0.351 4.691 4.340 0.000 0.000 0.248 162 Q C -0.090 175.924 176.000 0.024 0.000 0.982 162 Q CA -0.596 55.225 55.803 0.029 0.000 0.730 162 Q CB 0.692 29.445 28.738 0.025 0.000 1.249 162 Q HN 0.575 nan 8.270 nan 0.000 0.476 163 V N 1.593 121.520 119.914 0.022 0.000 3.425 163 V HA -0.255 3.865 4.120 0.000 0.000 0.250 163 V C 0.858 176.964 176.094 0.021 0.000 1.175 163 V CA 0.899 63.211 62.300 0.019 0.000 1.368 163 V CB -1.176 30.654 31.823 0.012 0.000 1.306 163 V HN 0.721 nan 8.190 nan 0.000 0.563 164 L N 2.141 123.377 121.223 0.022 0.000 4.283 164 L HA 0.190 4.530 4.340 0.000 0.000 0.255 164 L C 1.135 178.019 176.870 0.024 0.000 1.549 164 L CA 0.945 55.798 54.840 0.021 0.000 1.038 164 L CB -1.429 40.642 42.059 0.019 0.000 1.429 164 L HN 0.740 nan 8.230 nan 0.000 0.438 165 G N 1.612 110.427 108.800 0.025 0.000 3.190 165 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 165 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 165 G C -0.642 174.286 174.900 0.046 0.000 1.033 165 G CA -0.350 44.769 45.100 0.032 0.000 0.797 165 G HN 0.588 nan 8.290 nan 0.000 0.567 166 K N 0.647 121.075 120.400 0.048 0.000 2.306 166 K HA 0.965 5.285 4.320 0.000 0.000 0.236 166 K C -0.809 175.852 176.600 0.101 0.000 1.013 166 K CA -1.141 55.185 56.287 0.065 0.000 0.857 166 K CB 2.435 34.946 32.500 0.020 0.000 1.214 166 K HN 0.334 nan 8.250 nan 0.000 0.449 167 E N 0.314 120.612 120.200 0.163 0.000 2.335 167 E HA 0.268 4.618 4.350 0.000 0.000 0.280 167 E C -0.005 175.971 176.600 -1.040 0.000 0.918 167 E CA -0.298 56.228 56.400 0.211 0.000 0.765 167 E CB 1.422 31.644 29.700 0.871 0.000 1.218 167 E HN 0.959 nan 8.360 nan 0.000 0.425 168 G N 2.427 110.589 108.800 -1.063 0.000 2.441 168 G HA2 -0.382 3.578 3.960 0.000 0.000 0.986 168 G HA3 -0.382 3.578 3.960 0.000 0.000 0.986 168 G C 0.189 174.389 174.900 -1.166 0.000 1.374 168 G CA 0.374 44.751 45.100 -1.205 0.000 0.876 168 G HN 0.587 nan 8.290 nan 0.000 0.505 169 K N 0.397 120.405 120.400 -0.655 0.000 3.287 169 K HA 0.008 4.328 4.320 0.000 0.000 0.246 169 K C -0.479 176.040 176.600 -0.135 0.000 0.637 169 K CA 1.188 57.313 56.287 -0.270 0.000 0.928 169 K CB -0.968 31.486 32.500 -0.077 0.000 0.837 169 K HN 0.540 nan 8.250 nan 0.000 0.421 170 Y N -3.470 116.828 120.300 -0.002 0.000 2.313 170 Y HA 0.357 4.907 4.550 -0.000 0.000 0.320 170 Y C -0.707 175.192 175.900 -0.001 0.000 1.171 170 Y CA -2.054 56.045 58.100 -0.001 0.000 1.093 170 Y CB 0.093 38.553 38.460 -0.000 0.000 1.224 170 Y HN -0.168 nan 8.280 nan 0.000 0.421 171 V N 2.055 122.041 119.914 0.121 0.000 2.435 171 V HA 0.645 4.765 4.120 0.000 0.000 0.290 171 V C 0.003 176.146 176.094 0.083 0.000 1.030 171 V CA -0.976 61.368 62.300 0.074 0.000 0.881 171 V CB 1.640 33.477 31.823 0.023 0.000 0.983 171 V HN 0.864 nan 8.190 nan 0.000 0.445 172 I N 4.603 125.218 120.570 0.074 0.000 2.638 172 I HA 0.486 4.656 4.170 0.000 0.000 0.286 172 I C -0.178 175.962 176.117 0.039 0.000 1.088 172 I CA -0.305 61.029 61.300 0.057 0.000 1.397 172 I CB 1.827 39.858 38.000 0.051 0.000 1.414 172 I HN 0.794 nan 8.210 nan 0.000 0.566 173 V N 3.191 123.125 119.914 0.034 0.000 2.668 173 V HA 0.500 4.620 4.120 0.000 0.000 0.304 173 V C -0.394 175.716 176.094 0.026 0.000 1.071 173 V CA -1.173 61.144 62.300 0.029 0.000 0.894 173 V CB 1.574 33.414 31.823 0.030 0.000 1.008 173 V HN 0.765 nan 8.190 nan 0.000 0.425 174 R N 5.243 125.758 120.500 0.025 0.000 2.351 174 R HA 0.400 4.740 4.340 0.000 0.000 0.318 174 R C 0.008 176.323 176.300 0.025 0.000 1.055 174 R CA -0.563 55.551 56.100 0.023 0.000 0.968 174 R CB -0.179 30.134 30.300 0.021 0.000 0.974 174 R HN 0.867 nan 8.270 nan 0.000 0.439 175 L N 5.866 127.102 121.223 0.022 0.000 2.505 175 L HA 0.093 4.433 4.340 0.000 0.000 0.275 175 L C 1.733 178.618 176.870 0.024 0.000 1.264 175 L CA 0.086 54.941 54.840 0.023 0.000 1.148 175 L CB -1.014 41.056 42.059 0.019 0.000 1.377 175 L HN 0.862 nan 8.230 nan 0.000 0.442 176 A N 2.754 125.591 122.820 0.029 0.000 1.861 176 A HA -0.366 3.954 4.320 0.000 0.000 0.248 176 A C 2.480 180.078 177.584 0.022 0.000 2.075 176 A CA 2.867 54.921 52.037 0.027 0.000 0.818 176 A CB -1.057 17.963 19.000 0.035 0.000 0.844 176 A HN 0.719 nan 8.150 nan 0.000 0.498 177 S N -1.616 114.099 115.700 0.024 0.000 2.407 177 S HA -0.018 4.452 4.470 0.000 0.000 0.244 177 S C 1.373 175.983 174.600 0.016 0.000 1.077 177 S CA 2.403 60.615 58.200 0.020 0.000 1.159 177 S CB -0.566 62.647 63.200 0.020 0.000 1.045 177 S HN 2.085 nan 8.310 nan 0.000 0.438 178 G N 0.149 108.959 108.800 0.016 0.000 4.047 178 G HA2 0.333 4.293 3.960 0.000 0.000 0.230 178 G HA3 0.333 4.293 3.960 0.000 0.000 0.230 178 G C -0.508 174.399 174.900 0.012 0.000 3.044 178 G CA -0.420 44.688 45.100 0.013 0.000 0.881 178 G HN 0.228 nan 8.290 nan 0.000 0.377 179 E N -1.441 118.766 120.200 0.013 0.000 2.000 179 E HA 0.649 4.999 4.350 0.000 0.000 0.219 179 E C -1.329 175.279 176.600 0.013 0.000 1.483 179 E CA -0.532 55.874 56.400 0.011 0.000 0.979 179 E CB 2.023 31.729 29.700 0.010 0.000 1.735 179 E HN 0.538 nan 8.360 nan 0.000 0.555 180 V N 0.363 120.284 119.914 0.011 0.000 3.023 180 V HA 0.619 4.739 4.120 0.000 0.000 0.294 180 V C -0.320 175.779 176.094 0.010 0.000 1.324 180 V CA -0.711 61.597 62.300 0.012 0.000 0.979 180 V CB 2.556 34.387 31.823 0.012 0.000 1.093 180 V HN 0.641 nan 8.190 nan 0.000 0.434 181 R N 2.091 122.598 120.500 0.013 0.000 3.304 181 R HA 0.616 4.956 4.340 0.000 0.000 0.262 181 R C -1.766 174.546 176.300 0.020 0.000 0.972 181 R CA -0.818 55.288 56.100 0.010 0.000 0.829 181 R CB 1.481 31.784 30.300 0.005 0.000 1.583 181 R HN 0.633 nan 8.270 nan 0.000 0.422 182 M N 1.138 120.751 119.600 0.022 0.000 2.602 182 M HA 0.430 4.910 4.480 0.000 0.000 0.312 182 M C 0.134 176.464 176.300 0.050 0.000 1.181 182 M CA -0.616 54.712 55.300 0.046 0.000 0.910 182 M CB 2.200 34.839 32.600 0.065 0.000 1.723 182 M HN 0.507 nan 8.290 nan 0.000 0.459 183 I N 0.418 121.026 120.570 0.063 0.000 6.622 183 I HA 0.374 4.544 4.170 0.000 0.000 0.221 183 I C 0.036 176.199 176.117 0.077 0.000 0.836 183 I CA -0.226 61.107 61.300 0.055 0.000 1.756 183 I CB 0.709 38.732 38.000 0.038 0.000 1.344 183 I HN 0.557 nan 8.210 nan 0.000 0.460 184 L N -2.125 119.135 121.223 0.062 0.000 2.671 184 L HA 0.382 4.722 4.340 0.000 0.000 0.247 184 L C 0.580 177.461 176.870 0.018 0.000 1.042 184 L CA -0.492 54.385 54.840 0.062 0.000 1.109 184 L CB 0.154 42.241 42.059 0.047 0.000 1.594 184 L HN 0.435 nan 8.230 nan 0.000 0.377 185 G N -0.363 108.438 108.800 0.002 0.000 2.937 185 G HA2 -0.056 3.904 3.960 0.000 0.000 0.160 185 G HA3 -0.056 3.904 3.960 0.000 0.000 0.160 185 G C 0.877 175.762 174.900 -0.025 0.000 1.863 185 G CA 0.743 45.827 45.100 -0.027 0.000 0.941 185 G HN 0.611 nan 8.290 nan 0.000 0.419 186 K N -0.705 119.681 120.400 -0.023 0.000 2.144 186 K HA -0.156 4.164 4.320 0.000 0.000 0.209 186 K C 0.797 177.382 176.600 -0.024 0.000 1.047 186 K CA 0.795 57.067 56.287 -0.024 0.000 0.927 186 K CB -0.775 31.712 32.500 -0.021 0.000 0.716 186 K HN 0.437 nan 8.250 nan 0.000 0.454 187 C N 1.753 121.042 119.300 -0.017 0.000 1.232 187 C HA -0.144 4.316 4.460 0.000 0.000 0.483 187 C C 1.023 175.997 174.990 -0.027 0.000 1.396 187 C CA 0.058 59.066 59.018 -0.017 0.000 1.780 187 C CB -1.091 26.647 27.740 -0.004 0.000 3.192 187 C HN 0.508 nan 8.230 nan 0.000 0.543 188 R N 1.875 122.352 120.500 -0.038 0.000 2.948 188 R HA 0.822 5.162 4.340 0.000 0.000 0.216 188 R C -0.190 176.073 176.300 -0.061 0.000 1.557 188 R CA -0.068 56.001 56.100 -0.052 0.000 0.970 188 R CB 0.701 30.962 30.300 -0.065 0.000 2.255 188 R HN 1.149 nan 8.270 nan 0.000 0.527 189 A N 0.324 123.092 122.820 -0.087 0.000 1.532 189 A HA 0.068 4.388 4.320 0.000 0.000 0.391 189 A C -0.651 176.840 177.584 -0.156 0.000 0.375 189 A CA -0.432 51.537 52.037 -0.113 0.000 0.389 189 A CB -0.868 18.087 19.000 -0.075 0.000 2.090 189 A HN 0.640 nan 8.150 nan 0.000 0.395 190 T N 1.207 115.606 114.554 -0.257 0.000 2.767 190 T HA 0.707 5.057 4.350 0.000 0.000 0.288 190 T C 1.068 175.458 174.700 -0.515 0.000 0.963 190 T CA 0.048 61.962 62.100 -0.311 0.000 1.019 190 T CB 0.561 69.255 68.868 -0.290 0.000 0.923 190 T HN 2.137 nan 8.240 nan 0.000 0.468 191 V N 2.702 122.473 119.914 -0.239 0.000 4.131 191 V HA 0.694 4.814 4.120 0.000 0.000 0.262 191 V C 1.342 177.539 176.094 0.171 0.000 0.852 191 V CA 0.338 62.595 62.300 -0.072 0.000 0.830 191 V CB -1.510 30.317 31.823 0.006 0.000 1.159 191 V HN 2.036 nan 8.190 nan 0.000 0.384 192 G N -0.747 108.220 108.800 0.279 0.000 2.814 192 G HA2 -0.098 3.862 3.960 0.000 0.000 0.677 192 G HA3 -0.098 3.862 3.960 0.000 0.000 0.677 192 G C -0.550 174.501 174.900 0.250 0.000 1.429 192 G CA 0.234 45.515 45.100 0.302 0.000 0.868 192 G HN 1.244 nan 8.290 nan 0.000 0.553 193 E N -0.982 119.177 120.200 -0.067 0.000 4.452 193 E HA 0.537 4.887 4.350 0.000 0.000 0.538 193 E C 1.975 178.207 176.600 -0.613 0.000 0.919 193 E CA 0.569 56.824 56.400 -0.242 0.000 3.456 193 E CB -0.220 29.406 29.700 -0.124 0.000 2.092 193 E HN 1.331 nan 8.360 nan 0.000 0.530 194 V N -4.708 114.998 119.914 -0.347 0.000 4.590 194 V HA 0.691 4.811 4.120 0.000 0.000 0.180 194 V C 1.163 177.164 176.094 -0.156 0.000 1.032 194 V CA 0.610 62.733 62.300 -0.295 0.000 1.463 194 V CB -0.445 31.279 31.823 -0.166 0.000 2.093 194 V HN 0.683 nan 8.190 nan 0.000 0.413 195 G N 0.635 109.380 108.800 -0.091 0.000 3.953 195 G HA2 -0.038 3.922 3.960 0.000 0.000 0.175 195 G HA3 -0.038 3.922 3.960 0.000 0.000 0.175 195 G C 0.065 174.951 174.900 -0.024 0.000 0.875 195 G CA 0.083 45.148 45.100 -0.059 0.000 0.908 195 G HN 0.972 nan 8.290 nan 0.000 0.367 196 N N 2.068 120.758 118.700 -0.017 0.000 2.355 196 N HA 0.319 5.059 4.740 0.000 0.000 0.282 196 N C 0.727 176.241 175.510 0.005 0.000 1.374 196 N CA 0.526 53.578 53.050 0.004 0.000 0.929 196 N CB 0.317 38.805 38.487 0.002 0.000 1.278 196 N HN 0.444 nan 8.380 nan 0.000 0.491 197 G N 1.712 110.525 108.800 0.021 0.000 2.687 197 G HA2 0.349 4.309 3.960 0.000 0.000 0.288 197 G HA3 0.349 4.309 3.960 0.000 0.000 0.288 197 G C 1.262 176.171 174.900 0.016 0.000 0.713 197 G CA -0.356 44.756 45.100 0.020 0.000 2.023 197 G HN 1.157 nan 8.290 nan 0.000 0.529 198 G N 2.106 110.912 108.800 0.010 0.000 2.360 198 G HA2 -0.404 3.556 3.960 0.000 0.000 0.302 198 G HA3 -0.404 3.556 3.960 0.000 0.000 0.302 198 G C 1.190 176.100 174.900 0.018 0.000 0.985 198 G CA 0.612 45.719 45.100 0.012 0.000 0.767 198 G HN 0.835 nan 8.290 nan 0.000 0.513 199 R N 0.309 120.819 120.500 0.017 0.000 1.022 199 R HA -0.119 4.221 4.340 0.000 0.000 0.161 199 R C 1.820 178.134 176.300 0.024 0.000 0.425 199 R CA 1.410 57.520 56.100 0.018 0.000 0.262 199 R CB -1.369 28.941 30.300 0.016 0.000 1.734 199 R HN 0.839 nan 8.270 nan 0.000 0.595 200 T N -4.436 110.136 114.554 0.030 0.000 2.864 200 T HA 0.395 4.745 4.350 0.000 0.000 0.276 200 T C 0.338 175.080 174.700 0.069 0.000 1.006 200 T CA -0.549 61.579 62.100 0.047 0.000 0.970 200 T CB 1.334 70.226 68.868 0.039 0.000 1.420 200 T HN 0.217 nan 8.240 nan 0.000 0.601 201 D N 0.366 120.822 120.400 0.094 0.000 3.215 201 D HA -0.257 4.383 4.640 0.000 0.000 0.194 201 D C -0.045 176.364 176.300 0.181 0.000 1.369 201 D CA 1.479 55.548 54.000 0.114 0.000 1.068 201 D CB -0.984 39.856 40.800 0.066 0.000 0.604 201 D HN 1.220 nan 8.370 nan 0.000 0.683 202 K N -0.173 120.314 120.400 0.145 0.000 6.984 202 K HA -0.127 4.193 4.320 0.000 0.000 0.664 202 K C -2.909 173.898 176.600 0.344 0.000 2.558 202 K CA 0.325 56.705 56.287 0.155 0.000 1.934 202 K CB -0.020 32.520 32.500 0.067 0.000 2.338 202 K HN 0.253 nan 8.250 nan 0.000 0.216 203 P HA 0.271 nan 4.420 nan 0.000 0.296 203 P C -0.579 177.049 177.300 0.547 0.000 1.306 203 P CA -0.470 62.829 63.100 0.332 0.000 0.818 203 P CB 0.297 32.071 31.700 0.123 0.000 0.969 204 F N 2.357 122.286 119.950 -0.035 0.000 2.640 204 F HA 0.117 4.644 4.527 -0.000 0.000 0.331 204 F C 1.473 177.258 175.800 -0.024 0.000 1.200 204 F CA -1.847 56.124 58.000 -0.049 0.000 1.278 204 F CB -1.817 37.143 39.000 -0.067 0.000 1.571 204 F HN 0.012 nan 8.300 nan 0.000 0.576 205 V N 0.792 120.794 119.914 0.147 0.000 2.184 205 V HA -0.289 3.831 4.120 0.000 0.000 0.138 205 V C 1.812 177.942 176.094 0.061 0.000 0.755 205 V CA 0.788 63.128 62.300 0.066 0.000 1.148 205 V CB -0.658 31.192 31.823 0.045 0.000 0.710 205 V HN 0.277 nan 8.190 nan 0.000 0.466 206 K N 1.263 121.691 120.400 0.047 0.000 2.589 206 K HA 0.278 4.598 4.320 0.000 0.000 0.195 206 K C 0.579 177.222 176.600 0.071 0.000 1.040 206 K CA 1.077 57.391 56.287 0.045 0.000 0.950 206 K CB -0.922 31.597 32.500 0.031 0.000 0.781 206 K HN 0.767 nan 8.250 nan 0.000 0.486 207 A N -0.450 122.438 122.820 0.112 0.000 3.509 207 A HA 0.784 5.104 4.320 0.000 0.000 0.188 207 A C 0.040 177.837 177.584 0.356 0.000 1.116 207 A CA -0.301 51.859 52.037 0.205 0.000 0.859 207 A CB 0.659 19.773 19.000 0.189 0.000 1.471 207 A HN 0.111 nan 8.150 nan 0.000 0.606 208 G N 0.202 109.549 108.800 0.913 0.000 4.332 208 G HA2 0.356 4.316 3.960 0.000 0.000 0.321 208 G HA3 0.356 4.316 3.960 0.000 0.000 0.321 208 G C 0.126 174.394 174.900 -1.054 0.000 1.439 208 G CA -0.061 45.227 45.100 0.314 0.000 0.900 208 G HN 0.523 nan 8.290 nan 0.000 0.515 209 N N 2.317 120.854 118.700 -0.272 0.000 2.144 209 N HA -0.360 4.380 4.740 0.000 0.000 0.165 209 N C 2.355 177.608 175.510 -0.429 0.000 0.756 209 N CA 2.318 55.167 53.050 -0.336 0.000 0.879 209 N CB -0.151 38.050 38.487 -0.476 0.000 0.975 209 N HN 0.776 nan 8.380 nan 0.000 1.054 210 K N 0.668 120.901 120.400 -0.279 0.000 2.485 210 K HA -0.371 3.949 4.320 0.000 0.000 0.213 210 K C 1.702 178.199 176.600 -0.172 0.000 0.682 210 K CA 2.618 58.801 56.287 -0.172 0.000 0.892 210 K CB -1.853 30.600 32.500 -0.079 0.000 0.376 210 K HN 0.582 nan 8.250 nan 0.000 0.994 211 H N 0.250 119.394 119.070 0.124 0.000 2.153 211 H HA -0.246 4.310 4.556 0.000 0.000 0.230 211 H C 2.087 177.463 175.328 0.080 0.000 1.121 211 H CA 2.380 58.482 56.048 0.090 0.000 1.439 211 H CB -1.766 28.057 29.762 0.102 0.000 1.749 211 H HN 0.540 nan 8.280 nan 0.000 0.752 212 H N 1.087 120.320 119.070 0.271 0.000 2.525 212 H HA -0.169 4.387 4.556 0.000 0.000 0.295 212 H C 2.033 177.370 175.328 0.016 0.000 1.114 212 H CA 1.397 57.535 56.048 0.150 0.000 1.206 212 H CB -0.136 29.697 29.762 0.119 0.000 1.352 212 H HN 0.282 nan 8.280 nan 0.000 0.547 213 K N 0.358 120.794 120.400 0.060 0.000 2.117 213 K HA -0.249 4.071 4.320 0.000 0.000 0.215 213 K C 1.605 178.233 176.600 0.047 0.000 1.053 213 K CA 1.534 57.832 56.287 0.019 0.000 0.935 213 K CB -0.340 32.163 32.500 0.006 0.000 0.719 213 K HN 0.323 nan 8.250 nan 0.000 0.460 214 M N -1.708 117.924 119.600 0.055 0.000 2.835 214 M HA -0.327 4.153 4.480 0.000 0.000 0.161 214 M C -0.829 175.485 176.300 0.023 0.000 0.676 214 M CA 1.302 56.626 55.300 0.040 0.000 0.607 214 M CB -0.688 31.951 32.600 0.065 0.000 2.212 214 M HN -0.002 nan 8.290 nan 0.000 0.291 215 K N 1.291 121.707 120.400 0.026 0.000 2.266 215 K HA 0.611 4.931 4.320 0.000 0.000 0.274 215 K C 0.402 177.015 176.600 0.021 0.000 1.090 215 K CA 0.401 56.698 56.287 0.017 0.000 0.925 215 K CB 0.871 33.377 32.500 0.010 0.000 1.225 215 K HN 0.344 nan 8.250 nan 0.000 0.458 223 N N 1.095 119.816 118.700 0.036 0.000 2.848 223 N HA -0.129 4.611 4.740 0.000 0.000 0.218 223 N C 0.524 176.055 175.510 0.035 0.000 1.230 223 N CA 0.802 53.869 53.050 0.028 0.000 0.998 223 N CB -0.156 38.342 38.487 0.018 0.000 1.056 223 N HN 0.087 nan 8.380 nan 0.000 0.461 224 V N -0.173 119.766 119.914 0.042 0.000 2.787 224 V HA -0.355 3.765 4.120 0.000 0.000 0.165 224 V C 1.161 177.279 176.094 0.040 0.000 2.362 224 V CA 1.331 63.657 62.300 0.044 0.000 1.863 224 V CB -0.044 31.807 31.823 0.046 0.000 1.109 224 V HN 0.481 nan 8.190 nan 0.000 0.502 225 R N -0.071 120.453 120.500 0.039 0.000 3.237 225 R HA 0.818 5.158 4.340 0.000 0.000 0.193 225 R C 0.714 177.037 176.300 0.038 0.000 1.551 225 R CA -0.169 55.954 56.100 0.038 0.000 0.855 225 R CB 0.608 30.928 30.300 0.034 0.000 2.062 225 R HN 1.023 nan 8.270 nan 0.000 0.507 226 G N -1.216 107.605 108.800 0.035 0.000 2.229 226 G HA2 0.130 4.090 3.960 0.000 0.000 0.089 226 G HA3 0.130 4.090 3.960 0.000 0.000 0.089 226 G C 0.273 175.189 174.900 0.026 0.000 0.832 226 G CA 0.424 45.542 45.100 0.030 0.000 1.234 226 G HN 0.839 nan 8.290 nan 0.000 0.466 227 V N -0.768 119.163 119.914 0.029 0.000 0.365 227 V HA -0.263 3.857 4.120 0.000 0.000 0.092 227 V C 2.093 178.195 176.094 0.014 0.000 2.805 227 V CA 2.985 65.300 62.300 0.025 0.000 3.846 227 V CB -1.608 30.229 31.823 0.024 0.000 1.095 227 V HN 2.404 nan 8.190 nan 0.000 1.153 228 A N -0.260 122.566 122.820 0.011 0.000 1.984 228 A HA 0.519 4.839 4.320 0.000 0.000 0.214 228 A C 1.181 178.766 177.584 0.002 0.000 1.173 228 A CA 1.189 53.228 52.037 0.005 0.000 0.673 228 A CB -0.208 18.794 19.000 0.005 0.000 0.830 228 A HN 1.051 nan 8.150 nan 0.000 0.453 229 M N -1.518 118.085 119.600 0.005 0.000 7.319 229 M HA -0.240 4.240 4.480 0.000 0.000 0.275 229 M C -0.897 175.400 176.300 -0.006 0.000 0.480 229 M CA 0.943 56.242 55.300 -0.000 0.000 1.311 229 M CB -0.316 32.281 32.600 -0.004 0.000 0.421 229 M HN 0.409 nan 8.290 nan 0.000 0.253 230 N N 0.546 119.240 118.700 -0.010 0.000 2.682 230 N HA 0.711 5.451 4.740 0.000 0.000 0.252 230 N C -0.497 175.001 175.510 -0.020 0.000 1.081 230 N CA 0.596 53.638 53.050 -0.013 0.000 0.844 230 N CB 1.380 39.861 38.487 -0.010 0.000 1.167 230 N HN 0.713 nan 8.380 nan 0.000 0.523 231 A N 0.724 123.530 122.820 -0.024 0.000 3.438 231 A HA 0.366 4.686 4.320 0.000 0.000 0.089 231 A C -0.921 176.643 177.584 -0.033 0.000 1.331 231 A CA 0.395 52.413 52.037 -0.032 0.000 1.443 231 A CB -0.285 18.687 19.000 -0.046 0.000 1.232 231 A HN 1.172 nan 8.150 nan 0.000 0.553 232 V N -1.555 118.335 119.914 -0.041 0.000 5.687 232 V HA 0.178 4.298 4.120 0.000 0.000 0.406 232 V C -0.472 175.590 176.094 -0.053 0.000 1.312 232 V CA 0.834 63.111 62.300 -0.038 0.000 2.247 232 V CB -1.663 30.141 31.823 -0.032 0.000 0.116 232 V HN 0.776 nan 8.190 nan 0.000 0.470 233 D N 0.921 121.278 120.400 -0.073 0.000 2.188 233 D HA 0.245 4.885 4.640 0.000 0.000 0.239 233 D C 0.594 176.816 176.300 -0.130 0.000 1.059 233 D CA 1.489 55.389 54.000 -0.167 0.000 0.931 233 D CB 0.149 40.801 40.800 -0.246 0.000 1.011 233 D HN 0.837 nan 8.370 nan 0.000 0.424 234 H N -0.529 118.556 119.070 0.025 0.000 2.499 234 H HA 0.329 4.885 4.556 -0.000 0.000 0.340 234 H C -2.013 173.352 175.328 0.062 0.000 1.148 234 H CA -2.099 53.971 56.048 0.037 0.000 1.215 234 H CB 1.579 31.360 29.762 0.032 0.000 1.529 234 H HN -0.020 nan 8.280 nan 0.000 0.510 235 P HA -0.262 nan 4.420 nan 0.000 0.271 235 P C -0.361 177.099 177.300 0.266 0.000 1.164 235 P CA 0.757 63.973 63.100 0.193 0.000 0.758 235 P CB 0.139 31.910 31.700 0.118 0.000 0.769 236 F N 0.375 120.346 119.950 0.035 0.000 2.305 236 F HA -0.118 4.409 4.527 -0.000 0.000 0.161 236 F C 1.199 177.020 175.800 0.035 0.000 1.027 236 F CA 1.988 60.004 58.000 0.027 0.000 0.799 236 F CB -1.251 37.761 39.000 0.019 0.000 0.735 236 F HN 0.492 nan 8.300 nan 0.000 0.809 237 G N 0.000 108.852 108.800 0.087 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.138 45.100 0.063 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925