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 2qu7_1_B DATA FIRST_RESID 63 DATA SEQUENCE RSNIIAFIVP DQNPFFTEVL TEISHECQKH HLHVAVASSE ENEDKQQDLI DATA SEQUENCE ETFVSQNVSA IILVPVKSKF QMKREWLKIP IMTLDRELES TSLPSITVDN DATA SEQUENCE EEAAYIATKR VLESTCKEVG LLLANPNIST TIGRKNGYNK AISEFDLNVN DATA SEQUENCE PSLIHYSDQQ LGTNAQIYSG YEATKTLLSK GIKGIVATNH LLLLGALQAI DATA SEQUENCE KESEKEIKKD VIIVGFDDSY WNEIYTPKLT VISQPVKEMG QVAAKMIYKL DATA SEQUENCE IKGKDVTSIK LSTKLIIRES CSFN 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 63 R HA 0.000 nan 4.340 nan 0.000 0.208 63 R C 0.000 176.330 176.300 0.050 0.000 0.893 63 R CA 0.000 56.125 56.100 0.042 0.000 0.921 63 R CB 0.000 30.323 30.300 0.039 0.000 0.687 64 S N 1.200 116.935 115.700 0.058 0.000 2.562 64 S HA 0.026 4.496 4.470 -0.000 0.000 0.281 64 S C 0.936 175.580 174.600 0.074 0.000 1.333 64 S CA -0.278 57.964 58.200 0.069 0.000 1.052 64 S CB 0.409 63.656 63.200 0.078 0.000 0.884 64 S HN 0.591 nan 8.310 nan 0.000 0.506 65 N N 4.389 123.145 118.700 0.094 0.000 2.375 65 N HA 0.101 4.841 4.740 -0.000 0.000 0.220 65 N C -0.354 175.225 175.510 0.114 0.000 1.170 65 N CA -0.037 53.076 53.050 0.105 0.000 0.833 65 N CB -0.620 37.943 38.487 0.126 0.000 1.069 65 N HN 0.588 nan 8.380 nan 0.000 0.479 66 I N 0.773 121.396 120.570 0.088 0.000 2.392 66 I HA 0.323 4.493 4.170 -0.000 0.000 0.295 66 I C 0.060 176.176 176.117 -0.003 0.000 0.985 66 I CA -0.883 60.455 61.300 0.063 0.000 1.221 66 I CB 1.520 39.550 38.000 0.050 0.000 1.366 66 I HN -0.114 nan 8.210 nan 0.000 0.467 67 I N 5.692 126.245 120.570 -0.028 0.000 2.321 67 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 67 I C 0.288 176.309 176.117 -0.160 0.000 0.998 67 I CA -0.390 60.862 61.300 -0.080 0.000 1.227 67 I CB 1.528 39.495 38.000 -0.056 0.000 1.368 67 I HN 0.580 nan 8.210 nan 0.000 0.466 68 A N 6.999 129.629 122.820 -0.316 0.000 2.289 68 A HA 0.499 4.819 4.320 -0.000 0.000 0.298 68 A C -0.883 176.565 177.584 -0.226 0.000 1.208 68 A CA -0.189 51.499 52.037 -0.581 0.000 0.845 68 A CB 0.264 18.335 19.000 -1.548 0.000 1.125 68 A HN 0.533 nan 8.150 nan 0.000 0.517 69 F N 4.262 124.037 119.950 -0.290 0.000 2.347 69 F HA 0.552 5.078 4.527 -0.000 0.000 0.366 69 F C -0.624 175.087 175.800 -0.149 0.000 1.107 69 F CA -1.746 56.153 58.000 -0.168 0.000 1.058 69 F CB 0.712 39.646 39.000 -0.110 0.000 1.236 69 F HN 0.426 nan 8.300 nan 0.000 0.456 70 I N 7.843 128.319 120.570 -0.158 0.000 2.291 70 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 70 I C -0.229 175.619 176.117 -0.449 0.000 1.050 70 I CA -0.777 60.384 61.300 -0.232 0.000 1.245 70 I CB 0.824 38.768 38.000 -0.093 0.000 1.405 70 I HN 0.403 nan 8.210 nan 0.000 0.478 71 V N 5.102 124.670 119.914 -0.577 0.000 2.966 71 V HA 0.584 4.704 4.120 -0.000 0.000 0.317 71 V C -2.157 173.628 176.094 -0.516 0.000 1.070 71 V CA -1.402 60.434 62.300 -0.773 0.000 1.008 71 V CB 1.322 32.587 31.823 -0.930 0.000 1.070 71 V HN 0.474 nan 8.190 nan 0.000 0.457 72 P HA 0.220 nan 4.420 nan 0.000 0.238 72 P C -0.448 176.744 177.300 -0.181 0.000 1.183 72 P CA 0.946 63.867 63.100 -0.297 0.000 0.813 72 P CB 0.145 31.705 31.700 -0.232 0.000 0.944 73 D N -2.159 118.135 120.400 -0.178 0.000 2.851 73 D HA 0.079 4.719 4.640 -0.000 0.000 0.339 73 D C -0.236 176.103 176.300 0.064 0.000 1.347 73 D CA -0.566 53.429 54.000 -0.009 0.000 0.888 73 D CB -0.274 40.576 40.800 0.083 0.000 1.431 73 D HN -0.263 nan 8.370 nan 0.000 0.509 74 Q N -0.583 119.283 119.800 0.110 0.000 2.217 74 Q HA 0.230 4.570 4.340 -0.000 0.000 0.226 74 Q C -0.159 175.946 176.000 0.175 0.000 0.875 74 Q CA -0.502 55.373 55.803 0.119 0.000 0.974 74 Q CB 0.017 28.797 28.738 0.070 0.000 1.079 74 Q HN 0.278 nan 8.270 nan 0.000 0.463 75 N N 2.039 120.910 118.700 0.284 0.000 2.440 75 N HA -0.007 4.733 4.740 -0.000 0.000 0.265 75 N C -1.895 173.691 175.510 0.127 0.000 1.239 75 N CA -1.411 51.765 53.050 0.211 0.000 0.909 75 N CB 1.115 39.724 38.487 0.203 0.000 1.066 75 N HN -0.025 nan 8.380 nan 0.000 0.474 76 P HA -0.120 nan 4.420 nan 0.000 0.221 76 P C 1.230 178.500 177.300 -0.049 0.000 1.145 76 P CA 0.709 63.775 63.100 -0.057 0.000 0.795 76 P CB -0.074 31.498 31.700 -0.213 0.000 0.775 77 F N 0.302 120.109 119.950 -0.239 0.000 2.063 77 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 77 F C 1.780 177.455 175.800 -0.209 0.000 1.109 77 F CA 1.723 59.547 58.000 -0.293 0.000 1.212 77 F CB -1.140 37.578 39.000 -0.470 0.000 0.973 77 F HN -0.196 nan 8.300 nan 0.000 0.480 78 F N 0.860 120.702 119.950 -0.180 0.000 2.146 78 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 78 F C 2.930 178.715 175.800 -0.025 0.000 1.096 78 F CA 1.761 59.647 58.000 -0.190 0.000 1.275 78 F CB -1.713 37.233 39.000 -0.089 0.000 1.008 78 F HN 0.160 nan 8.300 nan 0.000 0.480 79 T N -2.034 112.606 114.554 0.143 0.000 2.867 79 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 79 T C 1.651 176.376 174.700 0.041 0.000 1.057 79 T CA 1.522 63.689 62.100 0.113 0.000 1.136 79 T CB -0.437 68.479 68.868 0.080 0.000 0.874 79 T HN 0.378 nan 8.240 nan 0.000 0.466 80 E N 0.588 120.764 120.200 -0.041 0.000 2.107 80 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 80 E C 2.400 178.938 176.600 -0.102 0.000 0.982 80 E CA 0.909 57.267 56.400 -0.070 0.000 0.809 80 E CB -0.159 29.485 29.700 -0.093 0.000 0.756 80 E HN 0.369 nan 8.360 nan 0.000 0.459 81 V N 1.710 121.512 119.914 -0.186 0.000 2.358 81 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 81 V C 2.346 178.357 176.094 -0.139 0.000 1.047 81 V CA 1.402 63.587 62.300 -0.192 0.000 1.035 81 V CB -0.464 31.176 31.823 -0.305 0.000 0.658 81 V HN 0.243 nan 8.190 nan 0.000 0.452 82 L N 0.499 121.714 121.223 -0.014 0.000 1.990 82 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 82 L C 2.403 179.248 176.870 -0.041 0.000 1.072 82 L CA 2.791 57.622 54.840 -0.016 0.000 0.755 82 L CB -1.267 40.944 42.059 0.254 0.000 0.889 82 L HN 0.349 nan 8.230 nan 0.000 0.432 83 T N -0.481 114.070 114.554 -0.005 0.000 2.759 83 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 83 T C 1.789 176.487 174.700 -0.004 0.000 1.042 83 T CA 1.510 63.613 62.100 0.005 0.000 1.140 83 T CB -0.250 68.623 68.868 0.009 0.000 0.864 83 T HN 0.392 nan 8.240 nan 0.000 0.455 84 E N 0.756 120.934 120.200 -0.037 0.000 2.046 84 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 84 E C 2.310 178.894 176.600 -0.028 0.000 0.982 84 E CA 0.654 57.037 56.400 -0.028 0.000 0.800 84 E CB -0.381 29.288 29.700 -0.053 0.000 0.756 84 E HN 0.497 nan 8.360 nan 0.000 0.449 85 I N 0.746 121.256 120.570 -0.099 0.000 2.151 85 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 85 I C 2.678 178.739 176.117 -0.093 0.000 1.080 85 I CA 1.278 62.497 61.300 -0.135 0.000 1.339 85 I CB -0.369 37.464 38.000 -0.278 0.000 1.039 85 I HN 0.049 nan 8.210 nan 0.000 0.409 86 S N -0.163 115.497 115.700 -0.068 0.000 2.359 86 S HA -0.327 4.143 4.470 -0.000 0.000 0.224 86 S C 2.150 176.731 174.600 -0.031 0.000 1.035 86 S CA 1.996 60.174 58.200 -0.037 0.000 1.018 86 S CB -0.430 62.773 63.200 0.005 0.000 0.876 86 S HN 0.588 nan 8.310 nan 0.000 0.448 87 H N 0.586 119.609 119.070 -0.079 0.000 2.353 87 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 87 H C 2.056 177.311 175.328 -0.122 0.000 1.103 87 H CA 2.311 58.307 56.048 -0.087 0.000 1.293 87 H CB -0.328 29.393 29.762 -0.068 0.000 1.372 87 H HN 0.480 nan 8.280 nan 0.000 0.501 88 E N -0.703 119.422 120.200 -0.127 0.000 2.112 88 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 88 E C 2.092 178.535 176.600 -0.260 0.000 0.979 88 E CA 1.109 57.388 56.400 -0.201 0.000 0.814 88 E CB -0.580 29.074 29.700 -0.076 0.000 0.762 88 E HN 0.535 nan 8.360 nan 0.000 0.460 89 C N 1.452 120.637 119.300 -0.191 0.000 2.450 89 C HA -0.063 4.397 4.460 -0.000 0.000 0.279 89 C C 2.484 177.309 174.990 -0.274 0.000 1.335 89 C CA 0.980 59.895 59.018 -0.171 0.000 1.749 89 C CB -0.974 26.698 27.740 -0.114 0.000 1.963 89 C HN 0.628 nan 8.230 nan 0.000 0.501 90 Q N 0.756 120.368 119.800 -0.313 0.000 2.364 90 Q HA -0.184 4.156 4.340 -0.000 0.000 0.209 90 Q C 1.575 177.257 176.000 -0.529 0.000 0.977 90 Q CA 1.272 56.846 55.803 -0.382 0.000 0.885 90 Q CB -0.317 28.258 28.738 -0.271 0.000 0.941 90 Q HN 0.429 nan 8.270 nan 0.000 0.464 91 K N 0.928 120.979 120.400 -0.582 0.000 2.113 91 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 91 K C 0.659 176.736 176.600 -0.872 0.000 1.047 91 K CA 1.714 57.558 56.287 -0.739 0.000 0.928 91 K CB -0.090 31.907 32.500 -0.838 0.000 0.716 91 K HN 0.561 nan 8.250 nan 0.000 0.446 92 H N -1.056 117.728 119.070 -0.476 0.000 2.487 92 H HA 0.234 4.790 4.556 -0.000 0.000 0.290 92 H C -0.745 174.484 175.328 -0.165 0.000 1.081 92 H CA -0.199 55.651 56.048 -0.331 0.000 1.116 92 H CB -0.035 29.455 29.762 -0.453 0.000 1.560 92 H HN 0.229 nan 8.280 nan 0.000 0.548 93 H N -0.300 118.680 119.070 -0.149 0.000 2.770 93 H HA -0.159 4.397 4.556 -0.000 0.000 0.309 93 H C -0.648 174.533 175.328 -0.245 0.000 1.206 93 H CA 0.446 56.378 56.048 -0.194 0.000 1.147 93 H CB -1.975 27.735 29.762 -0.086 0.000 1.422 93 H HN 0.408 nan 8.280 nan 0.000 0.420 94 L N 1.738 122.823 121.223 -0.230 0.000 2.322 94 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 94 L C 0.809 177.481 176.870 -0.330 0.000 1.014 94 L CA -0.586 54.141 54.840 -0.187 0.000 0.815 94 L CB 1.617 43.648 42.059 -0.047 0.000 1.247 94 L HN 0.165 nan 8.230 nan 0.000 0.421 95 H N 2.302 121.375 119.070 0.005 0.000 2.479 95 H HA 0.443 4.999 4.556 -0.000 0.000 0.335 95 H C -0.667 174.650 175.328 -0.020 0.000 1.142 95 H CA -0.632 55.412 56.048 -0.007 0.000 1.234 95 H CB 2.455 32.222 29.762 0.009 0.000 1.503 95 H HN 0.200 nan 8.280 nan 0.000 0.510 96 V N 1.735 121.705 119.914 0.094 0.000 2.427 96 V HA 0.514 4.634 4.120 -0.000 0.000 0.286 96 V C 0.388 176.517 176.094 0.057 0.000 1.034 96 V CA -0.748 61.573 62.300 0.036 0.000 0.893 96 V CB 1.125 32.944 31.823 -0.007 0.000 0.982 96 V HN 0.892 nan 8.190 nan 0.000 0.452 97 A N 4.545 127.377 122.820 0.020 0.000 2.350 97 A HA 0.903 5.223 4.320 -0.000 0.000 0.324 97 A C -0.820 176.784 177.584 0.032 0.000 1.118 97 A CA -0.584 51.471 52.037 0.030 0.000 0.783 97 A CB 1.722 20.736 19.000 0.024 0.000 1.236 97 A HN 0.662 nan 8.150 nan 0.000 0.457 98 V N 0.736 120.690 119.914 0.066 0.000 2.555 98 V HA 0.795 4.915 4.120 -0.000 0.000 0.302 98 V C 0.251 176.361 176.094 0.027 0.000 1.038 98 V CA -0.245 62.077 62.300 0.037 0.000 0.887 98 V CB 1.462 33.312 31.823 0.044 0.000 0.991 98 V HN 1.335 nan 8.190 nan 0.000 0.434 99 A N 2.668 125.488 122.820 -0.000 0.000 2.374 99 A HA 0.784 5.104 4.320 -0.000 0.000 0.305 99 A C -0.412 177.125 177.584 -0.078 0.000 1.053 99 A CA -0.489 51.568 52.037 0.033 0.000 0.726 99 A CB 1.901 21.021 19.000 0.200 0.000 1.229 99 A HN 0.734 nan 8.150 nan 0.000 0.431 100 S N 0.774 116.422 115.700 -0.086 0.000 2.508 100 S HA 0.424 4.894 4.470 -0.000 0.000 0.284 100 S C 1.297 175.833 174.600 -0.107 0.000 1.192 100 S CA 0.104 58.224 58.200 -0.133 0.000 1.070 100 S CB 0.788 63.920 63.200 -0.113 0.000 1.004 100 S HN 1.365 nan 8.310 nan 0.000 0.493 101 S N 2.819 118.437 115.700 -0.136 0.000 2.496 101 S HA 0.122 4.592 4.470 -0.000 0.000 0.224 101 S C 0.220 174.766 174.600 -0.090 0.000 0.996 101 S CA 0.127 58.259 58.200 -0.113 0.000 0.927 101 S CB -0.345 62.770 63.200 -0.141 0.000 0.774 101 S HN 0.819 nan 8.310 nan 0.000 0.524 102 E N 1.369 121.516 120.200 -0.089 0.000 2.269 102 E HA -0.221 4.129 4.350 -0.000 0.000 0.223 102 E C 0.035 176.605 176.600 -0.049 0.000 1.244 102 E CA 0.996 57.361 56.400 -0.058 0.000 0.713 102 E CB -2.319 27.357 29.700 -0.040 0.000 1.178 102 E HN 0.874 nan 8.360 nan 0.000 0.370 103 E N -1.844 118.317 120.200 -0.066 0.000 3.253 103 E HA -0.277 4.073 4.350 -0.000 0.000 0.284 103 E C 0.290 176.861 176.600 -0.049 0.000 0.958 103 E CA 0.879 57.247 56.400 -0.053 0.000 0.917 103 E CB -0.844 28.843 29.700 -0.022 0.000 1.466 103 E HN 0.400 nan 8.360 nan 0.000 0.455 104 N N 0.744 119.411 118.700 -0.055 0.000 2.434 104 N HA 0.075 4.815 4.740 -0.000 0.000 0.272 104 N C 0.543 176.018 175.510 -0.059 0.000 1.040 104 N CA 0.289 53.313 53.050 -0.044 0.000 0.956 104 N CB 1.508 39.973 38.487 -0.036 0.000 1.108 104 N HN 0.195 nan 8.380 nan 0.000 0.481 105 E N 2.394 122.570 120.200 -0.041 0.000 2.230 105 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 105 E C 0.183 176.778 176.600 -0.008 0.000 0.987 105 E CA 0.804 57.176 56.400 -0.046 0.000 0.841 105 E CB 0.340 30.037 29.700 -0.005 0.000 0.783 105 E HN 0.558 nan 8.360 nan 0.000 0.481 106 D N 0.434 120.839 120.400 0.008 0.000 2.117 106 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 106 D C 1.764 178.063 176.300 -0.002 0.000 0.982 106 D CA 0.951 54.966 54.000 0.025 0.000 0.828 106 D CB -0.096 40.716 40.800 0.020 0.000 0.967 106 D HN -0.002 nan 8.370 nan 0.000 0.464 107 K N 1.068 121.451 120.400 -0.029 0.000 2.057 107 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 107 K C 1.995 178.548 176.600 -0.077 0.000 1.049 107 K CA 1.279 57.534 56.287 -0.053 0.000 0.931 107 K CB -0.219 32.246 32.500 -0.057 0.000 0.714 107 K HN 0.093 nan 8.250 nan 0.000 0.440 108 Q N 0.200 119.943 119.800 -0.095 0.000 2.084 108 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 108 Q C 2.246 178.169 176.000 -0.127 0.000 0.978 108 Q CA 2.016 57.733 55.803 -0.143 0.000 0.844 108 Q CB -0.153 28.446 28.738 -0.231 0.000 0.898 108 Q HN 0.571 nan 8.270 nan 0.000 0.426 109 Q N 0.039 119.819 119.800 -0.034 0.000 2.084 109 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 109 Q C 1.328 177.304 176.000 -0.041 0.000 0.978 109 Q CA 1.942 57.776 55.803 0.053 0.000 0.844 109 Q CB 0.018 28.909 28.738 0.254 0.000 0.898 109 Q HN 0.437 nan 8.270 nan 0.000 0.426 110 D N 0.437 120.813 120.400 -0.041 0.000 2.149 110 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 110 D C 1.973 178.165 176.300 -0.181 0.000 0.990 110 D CA 1.068 55.021 54.000 -0.079 0.000 0.839 110 D CB -0.156 40.603 40.800 -0.070 0.000 0.948 110 D HN 0.343 nan 8.370 nan 0.000 0.460 111 L N 0.288 121.395 121.223 -0.193 0.000 2.027 111 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 111 L C 2.546 179.262 176.870 -0.256 0.000 1.074 111 L CA 0.682 55.364 54.840 -0.263 0.000 0.745 111 L CB -0.316 41.687 42.059 -0.092 0.000 0.898 111 L HN -0.009 nan 8.230 nan 0.000 0.433 112 I N -0.073 120.346 120.570 -0.251 0.000 2.163 112 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 112 I C 2.670 178.492 176.117 -0.491 0.000 1.085 112 I CA 1.602 62.664 61.300 -0.397 0.000 1.347 112 I CB -0.340 37.169 38.000 -0.819 0.000 1.044 112 I HN 0.344 nan 8.210 nan 0.000 0.408 113 E N 0.632 120.548 120.200 -0.473 0.000 2.085 113 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 113 E C 2.021 178.534 176.600 -0.146 0.000 0.994 113 E CA 2.011 58.283 56.400 -0.213 0.000 0.801 113 E CB 0.011 29.719 29.700 0.014 0.000 0.743 113 E HN 0.433 nan 8.360 nan 0.000 0.453 114 T N 0.244 114.650 114.554 -0.247 0.000 2.777 114 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 114 T C 1.362 175.912 174.700 -0.250 0.000 1.040 114 T CA 1.274 63.197 62.100 -0.295 0.000 1.141 114 T CB -0.331 68.244 68.868 -0.489 0.000 0.868 114 T HN 0.160 nan 8.240 nan 0.000 0.444 115 F N 1.124 121.020 119.950 -0.090 0.000 2.186 115 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 115 F C 2.496 178.267 175.800 -0.049 0.000 1.090 115 F CA -0.169 57.791 58.000 -0.066 0.000 1.307 115 F CB -1.285 37.669 39.000 -0.076 0.000 1.019 115 F HN -0.042 nan 8.300 nan 0.000 0.489 116 V N -1.017 118.947 119.914 0.084 0.000 2.287 116 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 116 V C 2.582 178.728 176.094 0.087 0.000 1.053 116 V CA 2.156 64.503 62.300 0.079 0.000 1.027 116 V CB -1.081 30.791 31.823 0.081 0.000 0.646 116 V HN 0.407 nan 8.190 nan 0.000 0.447 117 S N -1.103 114.632 115.700 0.058 0.000 2.382 117 S HA -0.248 4.222 4.470 -0.000 0.000 0.228 117 S C 1.965 176.596 174.600 0.052 0.000 1.027 117 S CA 1.567 59.797 58.200 0.050 0.000 0.991 117 S CB -0.261 62.952 63.200 0.021 0.000 0.823 117 S HN 0.681 nan 8.310 nan 0.000 0.469 118 Q N 0.505 120.343 119.800 0.063 0.000 2.472 118 Q HA 0.105 4.445 4.340 -0.000 0.000 0.208 118 Q C 0.077 176.131 176.000 0.091 0.000 0.958 118 Q CA 0.027 55.879 55.803 0.081 0.000 0.932 118 Q CB -0.096 28.718 28.738 0.126 0.000 1.007 118 Q HN 0.548 nan 8.270 nan 0.000 0.508 119 N N 0.869 119.623 118.700 0.091 0.000 2.740 119 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 119 N C -0.142 175.415 175.510 0.080 0.000 1.062 119 N CA 0.469 53.567 53.050 0.080 0.000 0.704 119 N CB -1.115 37.410 38.487 0.063 0.000 0.968 119 N HN 0.161 nan 8.380 nan 0.000 0.547 120 V N -2.110 117.862 119.914 0.097 0.000 3.209 120 V HA 0.024 4.144 4.120 -0.000 0.000 0.305 120 V C 1.689 177.808 176.094 0.043 0.000 1.127 120 V CA 0.596 62.936 62.300 0.066 0.000 1.235 120 V CB 1.096 32.939 31.823 0.033 0.000 0.987 120 V HN 0.232 nan 8.190 nan 0.000 0.499 121 S N 2.497 118.216 115.700 0.032 0.000 2.400 121 S HA 0.261 4.731 4.470 -0.000 0.000 0.232 121 S C 0.728 175.338 174.600 0.016 0.000 1.025 121 S CA 1.438 59.655 58.200 0.028 0.000 0.993 121 S CB -0.368 62.854 63.200 0.037 0.000 0.808 121 S HN 1.724 nan 8.310 nan 0.000 0.478 122 A N -0.385 122.434 122.820 -0.002 0.000 2.586 122 A HA 0.710 5.030 4.320 -0.000 0.000 0.291 122 A C -1.733 175.828 177.584 -0.039 0.000 1.062 122 A CA -0.745 51.288 52.037 -0.007 0.000 0.666 122 A CB 0.747 19.746 19.000 -0.001 0.000 1.281 122 A HN 0.167 nan 8.150 nan 0.000 0.421 123 I N 0.756 121.315 120.570 -0.018 0.000 2.545 123 I HA 0.482 4.651 4.170 -0.000 0.000 0.292 123 I C -1.030 175.096 176.117 0.015 0.000 1.040 123 I CA -0.504 60.775 61.300 -0.035 0.000 1.068 123 I CB 1.999 39.990 38.000 -0.015 0.000 1.251 123 I HN 0.501 nan 8.210 nan 0.000 0.424 124 I N 6.704 127.302 120.570 0.047 0.000 2.382 124 I HA 0.293 4.463 4.170 -0.000 0.000 0.285 124 I C -0.868 175.358 176.117 0.181 0.000 1.007 124 I CA -0.625 60.750 61.300 0.126 0.000 1.142 124 I CB 1.675 39.744 38.000 0.115 0.000 1.289 124 I HN 0.281 nan 8.210 nan 0.000 0.453 125 L N 8.362 129.654 121.223 0.115 0.000 2.295 125 L HA 0.517 4.856 4.340 -0.000 0.000 0.285 125 L C -0.514 176.386 176.870 0.050 0.000 1.035 125 L CA -0.278 54.590 54.840 0.048 0.000 0.806 125 L CB 1.659 43.743 42.059 0.043 0.000 1.214 125 L HN 0.306 nan 8.230 nan 0.000 0.426 126 V N 7.085 126.963 119.914 -0.059 0.000 2.277 126 V HA 0.361 4.481 4.120 -0.000 0.000 0.269 126 V C -2.101 173.918 176.094 -0.124 0.000 1.036 126 V CA -1.600 60.658 62.300 -0.070 0.000 0.821 126 V CB 0.680 32.363 31.823 -0.234 0.000 1.052 126 V HN 0.723 nan 8.190 nan 0.000 0.462 127 P HA -0.009 nan 4.420 nan 0.000 0.264 127 P C 1.148 178.375 177.300 -0.123 0.000 1.193 127 P CA 0.258 63.281 63.100 -0.129 0.000 0.763 127 P CB 0.895 32.583 31.700 -0.019 0.000 0.810 128 V N 1.669 121.472 119.914 -0.185 0.000 2.548 128 V HA -0.079 4.041 4.120 -0.000 0.000 0.249 128 V C 0.661 176.721 176.094 -0.056 0.000 1.055 128 V CA 1.389 63.619 62.300 -0.117 0.000 1.065 128 V CB -1.247 30.499 31.823 -0.128 0.000 0.681 128 V HN 0.587 nan 8.190 nan 0.000 0.462 129 K N -1.535 118.835 120.400 -0.049 0.000 2.508 129 K HA 0.540 4.860 4.320 -0.000 0.000 0.260 129 K C 0.066 176.705 176.600 0.065 0.000 0.949 129 K CA -0.074 56.224 56.287 0.018 0.000 0.834 129 K CB 1.855 34.375 32.500 0.033 0.000 1.365 129 K HN -0.166 nan 8.250 nan 0.000 0.437 130 S N 0.103 115.852 115.700 0.082 0.000 2.489 130 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 130 S C 0.327 175.010 174.600 0.139 0.000 0.995 130 S CA 0.548 58.813 58.200 0.108 0.000 0.934 130 S CB -0.124 63.126 63.200 0.083 0.000 0.771 130 S HN 0.475 nan 8.310 nan 0.000 0.522 131 K N 1.232 121.712 120.400 0.134 0.000 2.206 131 K HA 0.287 4.607 4.320 -0.000 0.000 0.268 131 K C -1.394 175.345 176.600 0.231 0.000 1.111 131 K CA -0.190 56.179 56.287 0.137 0.000 0.955 131 K CB -0.003 32.550 32.500 0.088 0.000 1.406 131 K HN 0.141 nan 8.250 nan 0.000 0.427 132 F N 1.902 121.881 119.950 0.048 0.000 2.622 132 F HA 0.211 4.738 4.527 -0.000 0.000 0.318 132 F C -1.715 174.129 175.800 0.073 0.000 1.135 132 F CA -0.600 57.440 58.000 0.065 0.000 1.015 132 F CB 1.633 40.680 39.000 0.079 0.000 1.275 132 F HN 0.290 nan 8.300 nan 0.000 0.457 133 Q N 5.800 125.148 119.800 -0.753 0.000 2.312 133 Q HA 0.505 4.845 4.340 -0.000 0.000 0.263 133 Q C -1.001 174.483 176.000 -0.860 0.000 0.995 133 Q CA -1.194 54.245 55.803 -0.608 0.000 0.853 133 Q CB 1.829 30.378 28.738 -0.316 0.000 1.300 133 Q HN 0.628 nan 8.270 nan 0.000 0.448 134 M N 3.038 122.390 119.600 -0.414 0.000 2.146 134 M HA 0.210 4.690 4.480 -0.000 0.000 0.352 134 M C -0.272 175.851 176.300 -0.295 0.000 1.343 134 M CA 0.206 55.438 55.300 -0.114 0.000 1.115 134 M CB 0.327 33.015 32.600 0.147 0.000 1.657 134 M HN 0.369 nan 8.290 nan 0.000 0.471 135 K N 2.071 122.027 120.400 -0.739 0.000 2.489 135 K HA -0.038 4.282 4.320 -0.000 0.000 0.278 135 K C 1.188 177.482 176.600 -0.510 0.000 1.000 135 K CA 0.113 55.858 56.287 -0.902 0.000 1.012 135 K CB 0.876 32.334 32.500 -1.737 0.000 0.903 135 K HN 0.535 nan 8.250 nan 0.000 0.485 136 R N 2.417 122.721 120.500 -0.328 0.000 2.119 136 R HA -0.250 4.090 4.340 -0.000 0.000 0.246 136 R C 1.007 177.231 176.300 -0.126 0.000 1.146 136 R CA 2.073 58.071 56.100 -0.170 0.000 0.962 136 R CB 0.077 30.290 30.300 -0.144 0.000 0.863 136 R HN 0.591 nan 8.270 nan 0.000 0.442 137 E N -1.187 118.884 120.200 -0.215 0.000 2.333 137 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 137 E C 1.198 177.867 176.600 0.115 0.000 1.007 137 E CA 1.007 57.351 56.400 -0.093 0.000 0.845 137 E CB -0.106 29.511 29.700 -0.137 0.000 0.766 137 E HN 0.495 nan 8.360 nan 0.000 0.507 138 W N -0.354 120.961 121.300 0.025 0.000 2.812 138 W HA 0.272 4.932 4.660 -0.000 0.000 0.263 138 W C 1.281 177.825 176.519 0.041 0.000 1.284 138 W CA -0.156 57.216 57.345 0.044 0.000 1.430 138 W CB -0.570 28.927 29.460 0.063 0.000 1.088 138 W HN 0.079 nan 8.180 nan 0.000 0.623 139 L N 1.356 122.714 121.223 0.225 0.000 2.456 139 L HA -0.179 4.161 4.340 -0.000 0.000 0.224 139 L C 2.331 179.266 176.870 0.108 0.000 1.148 139 L CA 1.183 56.111 54.840 0.147 0.000 0.825 139 L CB -0.573 41.535 42.059 0.081 0.000 0.937 139 L HN 0.017 nan 8.230 nan 0.000 0.450 140 K N -0.129 120.336 120.400 0.109 0.000 2.283 140 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 140 K C 0.687 177.333 176.600 0.077 0.000 1.048 140 K CA 0.608 56.942 56.287 0.079 0.000 0.948 140 K CB -0.051 32.493 32.500 0.074 0.000 0.742 140 K HN 0.106 nan 8.250 nan 0.000 0.458 141 I N 3.255 123.885 120.570 0.101 0.000 2.371 141 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 141 I C -2.323 173.835 176.117 0.068 0.000 1.028 141 I CA -3.208 58.140 61.300 0.081 0.000 1.345 141 I CB 0.440 38.494 38.000 0.089 0.000 1.407 141 I HN -0.123 nan 8.210 nan 0.000 0.501 142 P HA 0.203 nan 4.420 nan 0.000 0.261 142 P C -0.397 176.928 177.300 0.043 0.000 1.183 142 P CA 0.390 63.511 63.100 0.034 0.000 0.761 142 P CB 0.594 32.302 31.700 0.013 0.000 0.785 143 I N 3.925 124.529 120.570 0.056 0.000 2.686 143 I HA 0.589 4.759 4.170 -0.000 0.000 0.295 143 I C -0.917 175.241 176.117 0.068 0.000 1.114 143 I CA -1.322 60.018 61.300 0.067 0.000 1.038 143 I CB 1.515 39.574 38.000 0.099 0.000 1.238 143 I HN 0.314 nan 8.210 nan 0.000 0.420 144 M N 4.554 124.196 119.600 0.070 0.000 2.631 144 M HA 0.641 5.121 4.480 -0.000 0.000 0.288 144 M C -1.025 175.333 176.300 0.096 0.000 1.260 144 M CA -0.518 54.827 55.300 0.075 0.000 0.842 144 M CB 2.028 34.663 32.600 0.057 0.000 1.743 144 M HN 0.536 nan 8.290 nan 0.000 0.461 145 T N -0.030 114.588 114.554 0.106 0.000 2.945 145 T HA 0.789 5.139 4.350 -0.000 0.000 0.286 145 T C -0.974 173.810 174.700 0.140 0.000 1.025 145 T CA -0.792 61.383 62.100 0.125 0.000 1.039 145 T CB 1.912 70.855 68.868 0.126 0.000 1.068 145 T HN 0.856 nan 8.240 nan 0.000 0.497 146 L N 1.430 122.763 121.223 0.184 0.000 2.401 146 L HA 0.566 4.906 4.340 -0.000 0.000 0.266 146 L C 0.382 177.425 176.870 0.289 0.000 0.991 146 L CA -0.057 54.921 54.840 0.231 0.000 0.818 146 L CB 1.909 44.141 42.059 0.288 0.000 1.321 146 L HN 1.089 nan 8.230 nan 0.000 0.413 147 D N 0.924 121.505 120.400 0.302 0.000 3.587 147 D HA -0.250 4.390 4.640 -0.000 0.000 0.199 147 D C -0.229 176.200 176.300 0.215 0.000 1.393 147 D CA 2.228 56.425 54.000 0.328 0.000 2.278 147 D CB -0.319 40.812 40.800 0.552 0.000 1.271 147 D HN 0.680 nan 8.370 nan 0.000 0.427 148 R N 0.534 121.151 120.500 0.194 0.000 2.711 148 R HA 0.708 5.048 4.340 -0.000 0.000 0.284 148 R C -0.561 175.813 176.300 0.123 0.000 0.968 148 R CA -0.727 55.457 56.100 0.139 0.000 0.924 148 R CB 1.783 32.157 30.300 0.123 0.000 1.162 148 R HN 0.137 nan 8.270 nan 0.000 0.465 149 E N 1.573 121.836 120.200 0.106 0.000 2.222 149 E HA 0.333 4.682 4.350 -0.000 0.000 0.272 149 E C -0.544 176.120 176.600 0.107 0.000 0.982 149 E CA -0.706 55.755 56.400 0.102 0.000 0.842 149 E CB 1.531 31.283 29.700 0.087 0.000 1.144 149 E HN 0.201 nan 8.360 nan 0.000 0.397 150 L N 1.771 123.065 121.223 0.119 0.000 2.379 150 L HA 0.152 4.492 4.340 -0.000 0.000 0.269 150 L C 1.680 178.610 176.870 0.101 0.000 1.084 150 L CA -0.113 54.809 54.840 0.138 0.000 0.802 150 L CB 0.819 42.984 42.059 0.176 0.000 1.175 150 L HN 0.722 nan 8.230 nan 0.000 0.448 151 E N 0.438 120.696 120.200 0.096 0.000 2.110 151 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 151 E C -0.113 176.518 176.600 0.052 0.000 0.988 151 E CA 0.916 57.356 56.400 0.068 0.000 0.804 151 E CB 0.325 30.062 29.700 0.063 0.000 0.745 151 E HN 0.536 nan 8.360 nan 0.000 0.458 152 S N 0.096 115.825 115.700 0.048 0.000 2.413 152 S HA 0.158 4.628 4.470 -0.000 0.000 0.170 152 S C -0.798 173.820 174.600 0.030 0.000 1.294 152 S CA -0.490 57.730 58.200 0.033 0.000 1.201 152 S CB 1.320 64.530 63.200 0.018 0.000 1.328 152 S HN 0.281 nan 8.310 nan 0.000 0.418 153 T N -1.387 113.193 114.554 0.043 0.000 2.865 153 T HA 0.577 4.927 4.350 -0.000 0.000 0.294 153 T C 0.542 175.266 174.700 0.041 0.000 1.119 153 T CA -0.671 61.454 62.100 0.042 0.000 1.007 153 T CB 1.629 70.534 68.868 0.062 0.000 1.225 153 T HN 0.188 nan 8.240 nan 0.000 0.515 154 S N 0.129 115.851 115.700 0.036 0.000 2.583 154 S HA 0.297 4.767 4.470 -0.000 0.000 0.239 154 S C 0.128 174.754 174.600 0.043 0.000 0.966 154 S CA -0.600 57.621 58.200 0.035 0.000 0.973 154 S CB -0.647 62.568 63.200 0.025 0.000 0.794 154 S HN 0.500 nan 8.310 nan 0.000 0.463 155 L N 4.098 125.355 121.223 0.056 0.000 2.410 155 L HA 0.435 4.775 4.340 -0.000 0.000 0.273 155 L C -2.066 174.842 176.870 0.065 0.000 1.144 155 L CA -1.819 53.062 54.840 0.067 0.000 0.863 155 L CB -0.052 42.061 42.059 0.090 0.000 1.140 155 L HN 0.167 nan 8.230 nan 0.000 0.463 156 P HA 0.250 nan 4.420 nan 0.000 0.275 156 P C -1.017 176.323 177.300 0.066 0.000 1.228 156 P CA -0.405 62.728 63.100 0.054 0.000 0.786 156 P CB 1.060 32.786 31.700 0.044 0.000 0.927 157 S N 1.859 117.600 115.700 0.068 0.000 2.632 157 S HA 0.718 5.187 4.470 -0.000 0.000 0.289 157 S C -0.748 173.899 174.600 0.079 0.000 1.115 157 S CA -0.925 57.324 58.200 0.082 0.000 0.889 157 S CB 1.496 64.751 63.200 0.092 0.000 1.116 157 S HN 0.474 nan 8.310 nan 0.000 0.486 158 I N 2.252 122.879 120.570 0.095 0.000 2.436 158 I HA 0.661 4.831 4.170 -0.000 0.000 0.289 158 I C -0.656 175.537 176.117 0.127 0.000 1.010 158 I CA 0.033 61.391 61.300 0.096 0.000 1.098 158 I CB 1.714 39.762 38.000 0.081 0.000 1.266 158 I HN 1.139 nan 8.210 nan 0.000 0.434 159 T N 4.034 118.657 114.554 0.115 0.000 2.778 159 T HA 0.675 5.025 4.350 -0.000 0.000 0.293 159 T C -0.451 174.313 174.700 0.107 0.000 1.144 159 T CA -0.639 61.536 62.100 0.125 0.000 1.010 159 T CB 1.509 70.440 68.868 0.106 0.000 1.325 159 T HN 0.491 nan 8.240 nan 0.000 0.515 160 V N -1.764 118.210 119.914 0.100 0.000 3.177 160 V HA 0.652 4.772 4.120 -0.000 0.000 0.319 160 V C -0.437 175.701 176.094 0.075 0.000 1.125 160 V CA -0.933 61.415 62.300 0.081 0.000 1.029 160 V CB 1.560 33.427 31.823 0.073 0.000 1.119 160 V HN 0.972 nan 8.190 nan 0.000 0.452 161 D N 1.839 122.280 120.400 0.068 0.000 2.416 161 D HA 0.131 4.771 4.640 -0.000 0.000 0.240 161 D C 0.931 177.286 176.300 0.091 0.000 1.250 161 D CA 0.304 54.346 54.000 0.070 0.000 0.967 161 D CB 0.055 40.891 40.800 0.061 0.000 1.059 161 D HN 0.620 nan 8.370 nan 0.000 0.512 162 N N 2.560 121.317 118.700 0.095 0.000 2.223 162 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 162 N C 1.433 177.029 175.510 0.144 0.000 1.016 162 N CA 0.632 53.755 53.050 0.122 0.000 0.863 162 N CB 0.252 38.790 38.487 0.084 0.000 0.983 162 N HN 0.640 nan 8.380 nan 0.000 0.429 163 E N 1.478 121.746 120.200 0.113 0.000 2.015 163 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 163 E C 1.833 178.534 176.600 0.170 0.000 0.991 163 E CA 0.871 57.343 56.400 0.120 0.000 0.802 163 E CB -0.029 29.710 29.700 0.066 0.000 0.759 163 E HN 0.284 nan 8.360 nan 0.000 0.447 164 E N 0.190 120.474 120.200 0.141 0.000 2.086 164 E HA -0.299 4.050 4.350 -0.000 0.000 0.200 164 E C 1.938 178.667 176.600 0.216 0.000 1.012 164 E CA 1.414 57.931 56.400 0.195 0.000 0.812 164 E CB -0.246 29.528 29.700 0.124 0.000 0.743 164 E HN 0.349 nan 8.360 nan 0.000 0.453 165 A N 1.110 124.029 122.820 0.165 0.000 1.865 165 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 165 A C 2.408 180.120 177.584 0.213 0.000 1.191 165 A CA 2.329 54.436 52.037 0.117 0.000 0.623 165 A CB -0.872 18.221 19.000 0.155 0.000 0.826 165 A HN 0.458 nan 8.150 nan 0.000 0.444 166 A N -2.088 120.963 122.820 0.385 0.000 2.016 166 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 166 A C 2.059 179.807 177.584 0.274 0.000 1.162 166 A CA 1.407 53.693 52.037 0.414 0.000 0.662 166 A CB -0.686 18.496 19.000 0.304 0.000 0.812 166 A HN 0.731 nan 8.150 nan 0.000 0.450 167 Y N 1.026 121.400 120.300 0.123 0.000 2.097 167 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 167 Y C 1.947 177.875 175.900 0.047 0.000 1.152 167 Y CA 1.742 59.885 58.100 0.072 0.000 1.136 167 Y CB -0.239 38.258 38.460 0.061 0.000 0.975 167 Y HN 0.228 nan 8.280 nan 0.000 0.498 168 I N 0.858 121.360 120.570 -0.112 0.000 2.163 168 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 168 I C 2.699 178.714 176.117 -0.169 0.000 1.085 168 I CA 1.628 62.803 61.300 -0.208 0.000 1.347 168 I CB -2.113 35.833 38.000 -0.089 0.000 1.044 168 I HN 0.410 nan 8.210 nan 0.000 0.408 169 A N 0.157 122.931 122.820 -0.078 0.000 1.898 169 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 169 A C 2.436 179.999 177.584 -0.034 0.000 1.181 169 A CA 2.310 54.321 52.037 -0.045 0.000 0.620 169 A CB -1.032 18.007 19.000 0.066 0.000 0.819 169 A HN 0.427 nan 8.150 nan 0.000 0.442 170 T N -0.445 114.103 114.554 -0.011 0.000 2.737 170 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 170 T C 1.980 176.554 174.700 -0.209 0.000 1.038 170 T CA 1.545 63.618 62.100 -0.044 0.000 1.144 170 T CB -0.185 68.689 68.868 0.011 0.000 0.866 170 T HN 0.552 nan 8.240 nan 0.000 0.434 171 K N 0.801 121.027 120.400 -0.291 0.000 2.074 171 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 171 K C 2.494 178.953 176.600 -0.236 0.000 1.048 171 K CA 1.409 57.490 56.287 -0.344 0.000 0.926 171 K CB -0.045 32.209 32.500 -0.410 0.000 0.713 171 K HN 0.010 nan 8.250 nan 0.000 0.444 172 R N 0.397 120.794 120.500 -0.171 0.000 2.081 172 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 172 R C 1.847 178.089 176.300 -0.098 0.000 1.131 172 R CA 1.660 57.694 56.100 -0.109 0.000 0.960 172 R CB -0.563 29.680 30.300 -0.095 0.000 0.856 172 R HN 0.081 nan 8.270 nan 0.000 0.436 173 V N 0.689 120.536 119.914 -0.112 0.000 2.427 173 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 173 V C 2.280 178.312 176.094 -0.103 0.000 1.051 173 V CA 1.628 63.876 62.300 -0.086 0.000 1.048 173 V CB -0.429 31.357 31.823 -0.061 0.000 0.666 173 V HN 0.288 nan 8.190 nan 0.000 0.456 174 L N -0.323 120.753 121.223 -0.244 0.000 2.093 174 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 174 L C 2.447 179.216 176.870 -0.169 0.000 1.085 174 L CA 1.433 56.036 54.840 -0.395 0.000 0.755 174 L CB -0.555 40.852 42.059 -1.086 0.000 0.904 174 L HN 0.351 nan 8.230 nan 0.000 0.435 175 E N -0.075 120.085 120.200 -0.067 0.000 2.463 175 E HA -0.113 4.237 4.350 -0.000 0.000 0.201 175 E C 1.270 177.923 176.600 0.089 0.000 1.045 175 E CA 0.595 57.055 56.400 0.099 0.000 0.872 175 E CB 0.035 29.789 29.700 0.089 0.000 0.797 175 E HN 0.547 nan 8.360 nan 0.000 0.538 176 S N -0.208 115.539 115.700 0.079 0.000 2.552 176 S HA 0.046 4.516 4.470 -0.000 0.000 0.271 176 S C 1.623 176.303 174.600 0.134 0.000 1.168 176 S CA 0.065 58.354 58.200 0.149 0.000 1.026 176 S CB 0.632 63.980 63.200 0.247 0.000 1.120 176 S HN 0.114 nan 8.310 nan 0.000 0.514 177 T N -2.235 112.403 114.554 0.141 0.000 3.072 177 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 177 T C 0.908 175.634 174.700 0.043 0.000 1.127 177 T CA 0.299 62.416 62.100 0.030 0.000 1.107 177 T CB -1.204 67.589 68.868 -0.124 0.000 0.910 177 T HN 0.581 nan 8.240 nan 0.000 0.513 178 C N 2.981 122.352 119.300 0.118 0.000 2.464 178 C HA 0.449 4.909 4.460 -0.000 0.000 0.370 178 C C 1.273 176.277 174.990 0.024 0.000 1.267 178 C CA -0.669 58.408 59.018 0.097 0.000 1.781 178 C CB -0.570 27.276 27.740 0.178 0.000 2.431 178 C HN 0.341 nan 8.230 nan 0.000 0.556 179 K N 3.249 123.658 120.400 0.015 0.000 2.374 179 K HA 0.194 4.514 4.320 -0.000 0.000 0.202 179 K C -0.044 176.554 176.600 -0.003 0.000 1.040 179 K CA 0.299 56.582 56.287 -0.008 0.000 1.085 179 K CB 0.489 33.004 32.500 0.025 0.000 0.873 179 K HN 0.721 nan 8.250 nan 0.000 0.539 180 E N 1.607 121.819 120.200 0.020 0.000 2.183 180 E HA 0.215 4.565 4.350 -0.000 0.000 0.250 180 E C -1.072 175.565 176.600 0.061 0.000 0.901 180 E CA -0.371 56.053 56.400 0.040 0.000 0.741 180 E CB 1.732 31.456 29.700 0.040 0.000 1.182 180 E HN -0.224 nan 8.360 nan 0.000 0.425 181 V N 2.465 122.434 119.914 0.092 0.000 2.333 181 V HA 0.341 4.461 4.120 -0.000 0.000 0.274 181 V C 0.907 177.100 176.094 0.165 0.000 1.028 181 V CA -0.890 61.489 62.300 0.132 0.000 0.851 181 V CB 1.225 33.141 31.823 0.156 0.000 1.000 181 V HN 0.694 nan 8.190 nan 0.000 0.456 182 G N 4.139 112.981 108.800 0.070 0.000 2.380 182 G HA2 0.374 4.334 3.960 -0.000 0.000 0.242 182 G HA3 0.374 4.334 3.960 -0.000 0.000 0.242 182 G C -0.861 173.996 174.900 -0.072 0.000 1.298 182 G CA -0.052 45.055 45.100 0.012 0.000 0.878 182 G HN 0.588 nan 8.290 nan 0.000 0.542 183 L N 2.558 123.660 121.223 -0.201 0.000 2.356 183 L HA 0.583 4.923 4.340 -0.000 0.000 0.277 183 L C -0.556 176.147 176.870 -0.279 0.000 0.996 183 L CA -0.624 53.999 54.840 -0.362 0.000 0.822 183 L CB 1.742 43.298 42.059 -0.837 0.000 1.256 183 L HN 0.421 nan 8.230 nan 0.000 0.413 184 L N 6.435 127.508 121.223 -0.250 0.000 2.280 184 L HA 0.541 4.881 4.340 -0.000 0.000 0.287 184 L C -0.713 175.996 176.870 -0.269 0.000 1.023 184 L CA -0.367 54.338 54.840 -0.225 0.000 0.819 184 L CB 1.166 43.115 42.059 -0.183 0.000 1.212 184 L HN 0.503 nan 8.230 nan 0.000 0.420 185 L N 2.018 123.063 121.223 -0.297 0.000 2.333 185 L HA 0.763 5.103 4.340 -0.000 0.000 0.269 185 L C 0.631 177.431 176.870 -0.118 0.000 1.010 185 L CA -0.482 54.196 54.840 -0.270 0.000 0.818 185 L CB 2.016 43.830 42.059 -0.408 0.000 1.306 185 L HN 0.734 nan 8.230 nan 0.000 0.430 186 A N 1.445 124.227 122.820 -0.064 0.000 2.645 186 A HA 0.158 4.478 4.320 -0.000 0.000 0.245 186 A C 0.180 177.826 177.584 0.103 0.000 1.758 186 A CA -0.208 51.838 52.037 0.014 0.000 0.850 186 A CB -0.084 18.917 19.000 0.001 0.000 1.656 186 A HN 0.744 nan 8.150 nan 0.000 0.641 187 N N 0.601 119.353 118.700 0.087 0.000 2.497 187 N HA 0.138 4.878 4.740 -0.000 0.000 0.268 187 N C -1.987 173.581 175.510 0.097 0.000 1.171 187 N CA -1.441 51.664 53.050 0.092 0.000 0.948 187 N CB 1.097 39.613 38.487 0.048 0.000 1.069 187 N HN 0.157 nan 8.380 nan 0.000 0.460 188 P HA 0.017 nan 4.420 nan 0.000 0.242 188 P C 0.064 177.381 177.300 0.028 0.000 1.197 188 P CA 0.795 63.936 63.100 0.068 0.000 0.765 188 P CB 0.090 31.752 31.700 -0.062 0.000 0.936 189 N N -0.321 118.390 118.700 0.020 0.000 2.515 189 N HA 0.059 4.799 4.740 -0.000 0.000 0.185 189 N C 0.442 175.976 175.510 0.040 0.000 1.109 189 N CA -0.009 53.056 53.050 0.025 0.000 0.903 189 N CB -0.188 38.311 38.487 0.020 0.000 0.969 189 N HN 0.222 nan 8.380 nan 0.000 0.450 190 I N 0.291 120.889 120.570 0.045 0.000 2.359 190 I HA 0.049 4.219 4.170 -0.000 0.000 0.294 190 I C 1.407 177.556 176.117 0.053 0.000 0.987 190 I CA -0.442 60.888 61.300 0.050 0.000 1.225 190 I CB 1.813 39.843 38.000 0.050 0.000 1.366 190 I HN 0.029 nan 8.210 nan 0.000 0.466 191 S N 1.991 117.726 115.700 0.060 0.000 2.399 191 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 191 S C 1.884 176.515 174.600 0.050 0.000 1.022 191 S CA 1.518 59.754 58.200 0.059 0.000 0.983 191 S CB -0.786 62.454 63.200 0.067 0.000 0.803 191 S HN 0.853 nan 8.310 nan 0.000 0.480 192 T N -0.585 113.997 114.554 0.046 0.000 2.867 192 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 192 T C 1.860 176.551 174.700 -0.014 0.000 1.057 192 T CA 1.715 63.827 62.100 0.020 0.000 1.136 192 T CB -1.458 67.414 68.868 0.007 0.000 0.874 192 T HN 0.423 nan 8.240 nan 0.000 0.466 193 T N 2.637 117.188 114.554 -0.005 0.000 2.746 193 T HA 0.013 4.363 4.350 -0.000 0.000 0.267 193 T C 1.882 176.593 174.700 0.018 0.000 1.039 193 T CA 1.193 63.287 62.100 -0.010 0.000 1.142 193 T CB -0.302 68.591 68.868 0.042 0.000 0.866 193 T HN 0.264 nan 8.240 nan 0.000 0.444 194 I N 1.551 122.148 120.570 0.045 0.000 2.252 194 I HA -0.039 4.131 4.170 -0.000 0.000 0.245 194 I C 2.930 179.077 176.117 0.050 0.000 1.102 194 I CA 1.289 62.623 61.300 0.057 0.000 1.385 194 I CB -1.894 36.139 38.000 0.056 0.000 1.064 194 I HN 0.307 nan 8.210 nan 0.000 0.414 195 G N 0.823 109.649 108.800 0.044 0.000 2.440 195 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 195 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 195 G C 1.954 176.889 174.900 0.057 0.000 1.154 195 G CA 0.526 45.657 45.100 0.052 0.000 0.767 195 G HN 0.317 nan 8.290 nan 0.000 0.552 196 R N -0.122 120.389 120.500 0.018 0.000 2.093 196 R HA 0.125 4.465 4.340 -0.000 0.000 0.224 196 R C 2.530 178.848 176.300 0.029 0.000 1.101 196 R CA 0.998 57.097 56.100 -0.002 0.000 0.979 196 R CB -0.202 29.993 30.300 -0.175 0.000 0.877 196 R HN 0.266 nan 8.270 nan 0.000 0.441 197 K N 0.713 121.119 120.400 0.010 0.000 2.063 197 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 197 K C 1.446 178.126 176.600 0.134 0.000 1.048 197 K CA 1.582 57.897 56.287 0.046 0.000 0.928 197 K CB 0.035 32.562 32.500 0.045 0.000 0.713 197 K HN 0.095 nan 8.250 nan 0.000 0.442 198 N N 0.045 118.809 118.700 0.106 0.000 2.244 198 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 198 N C 1.707 177.293 175.510 0.126 0.000 1.016 198 N CA 1.259 54.371 53.050 0.104 0.000 0.866 198 N CB -0.543 37.986 38.487 0.070 0.000 0.980 198 N HN 0.360 nan 8.380 nan 0.000 0.430 199 G N -0.245 108.649 108.800 0.158 0.000 2.402 199 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.216 199 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.216 199 G C 1.500 176.560 174.900 0.268 0.000 1.162 199 G CA 0.515 45.746 45.100 0.218 0.000 0.777 199 G HN 0.349 nan 8.290 nan 0.000 0.539 200 Y N 2.283 122.645 120.300 0.104 0.000 2.070 200 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 200 Y C 2.757 178.702 175.900 0.075 0.000 1.148 200 Y CA 2.233 60.373 58.100 0.068 0.000 1.125 200 Y CB -0.358 38.110 38.460 0.013 0.000 0.975 200 Y HN 0.131 nan 8.280 nan 0.000 0.492 201 N N 0.847 119.647 118.700 0.168 0.000 2.060 201 N HA -0.265 4.475 4.740 -0.000 0.000 0.195 201 N C 1.900 177.420 175.510 0.015 0.000 1.028 201 N CA 1.936 55.021 53.050 0.058 0.000 0.861 201 N CB -0.630 37.928 38.487 0.120 0.000 1.029 201 N HN 0.469 nan 8.380 nan 0.000 0.428 202 K N 0.651 121.092 120.400 0.068 0.000 2.103 202 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 202 K C 1.884 178.593 176.600 0.182 0.000 1.048 202 K CA 1.361 57.691 56.287 0.070 0.000 0.930 202 K CB -0.056 32.439 32.500 -0.008 0.000 0.716 202 K HN 0.151 nan 8.250 nan 0.000 0.444 203 A N 1.389 124.360 122.820 0.251 0.000 1.872 203 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 203 A C 2.013 179.633 177.584 0.060 0.000 1.187 203 A CA 0.991 53.170 52.037 0.236 0.000 0.614 203 A CB -0.405 18.607 19.000 0.020 0.000 0.826 203 A HN 0.260 nan 8.150 nan 0.000 0.442 204 I N 0.615 121.093 120.570 -0.154 0.000 2.151 204 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 204 I C 2.837 178.969 176.117 0.025 0.000 1.080 204 I CA 2.207 63.403 61.300 -0.173 0.000 1.339 204 I CB -1.329 36.467 38.000 -0.340 0.000 1.039 204 I HN 0.494 nan 8.210 nan 0.000 0.409 205 S N 0.128 115.853 115.700 0.042 0.000 2.402 205 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 205 S C 1.973 176.638 174.600 0.107 0.000 1.021 205 S CA 1.492 59.731 58.200 0.065 0.000 0.974 205 S CB -0.283 62.943 63.200 0.043 0.000 0.800 205 S HN 0.524 nan 8.310 nan 0.000 0.484 206 E N -0.901 119.406 120.200 0.178 0.000 2.268 206 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 206 E C 0.471 177.149 176.600 0.130 0.000 0.995 206 E CA 0.797 57.304 56.400 0.179 0.000 0.836 206 E CB -0.120 29.762 29.700 0.303 0.000 0.763 206 E HN 0.662 nan 8.360 nan 0.000 0.491 207 F N 0.989 120.942 119.950 0.005 0.000 2.660 207 F HA 0.164 4.691 4.527 -0.000 0.000 0.302 207 F C -0.045 175.750 175.800 -0.009 0.000 1.103 207 F CA 0.061 58.057 58.000 -0.006 0.000 1.340 207 F CB 0.165 39.152 39.000 -0.021 0.000 1.048 207 F HN -0.097 nan 8.300 nan 0.000 0.551 208 D N 0.960 121.424 120.400 0.106 0.000 2.702 208 D HA -0.223 4.417 4.640 -0.000 0.000 0.233 208 D C -0.386 175.955 176.300 0.068 0.000 1.164 208 D CA 0.607 54.644 54.000 0.062 0.000 0.638 208 D CB -0.880 39.935 40.800 0.025 0.000 1.041 208 D HN 0.216 nan 8.370 nan 0.000 0.422 209 L N -0.192 121.079 121.223 0.080 0.000 2.352 209 L HA 0.459 4.799 4.340 -0.000 0.000 0.269 209 L C 0.856 177.743 176.870 0.028 0.000 1.034 209 L CA -1.044 53.825 54.840 0.049 0.000 0.806 209 L CB 0.930 43.012 42.059 0.038 0.000 1.244 209 L HN -0.062 nan 8.230 nan 0.000 0.447 210 N N 0.219 118.934 118.700 0.024 0.000 2.498 210 N HA 0.290 5.030 4.740 -0.000 0.000 0.287 210 N C -0.661 174.867 175.510 0.029 0.000 1.097 210 N CA -0.423 52.642 53.050 0.025 0.000 0.973 210 N CB 1.846 40.349 38.487 0.027 0.000 1.153 210 N HN 0.150 nan 8.380 nan 0.000 0.472 211 V N 2.220 122.158 119.914 0.040 0.000 2.614 211 V HA 0.108 4.228 4.120 -0.000 0.000 0.291 211 V C 0.597 176.735 176.094 0.074 0.000 1.049 211 V CA -0.404 61.941 62.300 0.075 0.000 1.038 211 V CB 0.673 32.564 31.823 0.114 0.000 0.980 211 V HN 0.600 nan 8.190 nan 0.000 0.481 212 N N 5.880 124.636 118.700 0.092 0.000 2.564 212 N HA 0.375 5.115 4.740 -0.000 0.000 0.248 212 N C -1.979 173.563 175.510 0.054 0.000 0.986 212 N CA -2.153 50.934 53.050 0.062 0.000 0.921 212 N CB 2.152 40.672 38.487 0.056 0.000 1.136 212 N HN 0.197 nan 8.380 nan 0.000 0.509 213 P HA -0.046 nan 4.420 nan 0.000 0.219 213 P C 1.241 178.516 177.300 -0.042 0.000 1.146 213 P CA 0.796 63.906 63.100 0.016 0.000 0.808 213 P CB 0.422 32.139 31.700 0.028 0.000 0.779 214 S N -0.737 114.938 115.700 -0.040 0.000 2.407 214 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 214 S C 1.552 176.075 174.600 -0.129 0.000 1.036 214 S CA 1.094 59.248 58.200 -0.077 0.000 1.013 214 S CB -0.867 62.318 63.200 -0.025 0.000 0.820 214 S HN 0.180 nan 8.310 nan 0.000 0.476 215 L N 0.245 121.426 121.223 -0.071 0.000 2.529 215 L HA 0.281 4.620 4.340 -0.000 0.000 0.223 215 L C 0.141 176.951 176.870 -0.100 0.000 1.113 215 L CA 0.220 55.044 54.840 -0.027 0.000 0.861 215 L CB 0.001 42.089 42.059 0.049 0.000 1.012 215 L HN 0.187 nan 8.230 nan 0.000 0.461 216 I N -0.188 120.244 120.570 -0.229 0.000 2.315 216 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 216 I C -0.222 175.628 176.117 -0.445 0.000 1.006 216 I CA -0.311 60.775 61.300 -0.358 0.000 1.265 216 I CB 0.799 38.585 38.000 -0.357 0.000 1.387 216 I HN 0.051 nan 8.210 nan 0.000 0.475 217 H N 5.846 124.679 119.070 -0.395 0.000 2.569 217 H HA 0.487 5.043 4.556 -0.000 0.000 0.357 217 H C -1.368 173.716 175.328 -0.407 0.000 1.153 217 H CA -0.524 55.369 56.048 -0.259 0.000 1.193 217 H CB 2.296 31.961 29.762 -0.161 0.000 1.602 217 H HN 0.423 nan 8.280 nan 0.000 0.523 218 Y N -0.352 119.969 120.300 0.035 0.000 2.499 218 Y HA 0.109 4.659 4.550 -0.000 0.000 0.347 218 Y C 0.599 176.509 175.900 0.017 0.000 0.987 218 Y CA -0.914 57.186 58.100 0.000 0.000 1.044 218 Y CB 1.946 40.395 38.460 -0.018 0.000 1.245 218 Y HN 0.444 nan 8.280 nan 0.000 0.461 219 S N 1.909 117.707 115.700 0.163 0.000 4.087 219 S HA 0.073 4.543 4.470 -0.000 0.000 0.213 219 S C -0.221 174.443 174.600 0.105 0.000 1.415 219 S CA -0.563 57.703 58.200 0.110 0.000 0.893 219 S CB -0.868 62.374 63.200 0.069 0.000 1.529 219 S HN 0.703 nan 8.310 nan 0.000 0.457 220 D N 1.645 122.107 120.400 0.103 0.000 2.479 220 D HA 0.119 4.759 4.640 -0.000 0.000 0.218 220 D C 1.189 177.514 176.300 0.042 0.000 1.177 220 D CA -0.125 53.907 54.000 0.055 0.000 0.830 220 D CB 0.110 40.916 40.800 0.009 0.000 1.014 220 D HN 0.328 nan 8.370 nan 0.000 0.503 221 Q N -0.242 119.594 119.800 0.061 0.000 2.226 221 Q HA 0.186 4.526 4.340 -0.000 0.000 0.199 221 Q C 0.645 176.670 176.000 0.042 0.000 0.945 221 Q CA 0.878 56.714 55.803 0.055 0.000 0.861 221 Q CB 0.596 29.382 28.738 0.081 0.000 0.953 221 Q HN 0.285 nan 8.270 nan 0.000 0.490 222 Q N -0.420 119.409 119.800 0.049 0.000 2.683 222 Q HA 0.549 4.889 4.340 -0.000 0.000 0.302 222 Q C -0.963 175.055 176.000 0.030 0.000 1.042 222 Q CA -0.632 55.191 55.803 0.033 0.000 0.773 222 Q CB 1.975 30.731 28.738 0.029 0.000 1.508 222 Q HN 0.093 nan 8.270 nan 0.000 0.459 223 L N 0.032 121.265 121.223 0.017 0.000 2.346 223 L HA 0.856 5.196 4.340 -0.000 0.000 0.276 223 L C 0.535 177.411 176.870 0.010 0.000 1.006 223 L CA -0.422 54.425 54.840 0.011 0.000 0.817 223 L CB 1.765 43.823 42.059 -0.001 0.000 1.272 223 L HN 0.853 nan 8.230 nan 0.000 0.421 224 G N 1.275 110.082 108.800 0.013 0.000 2.466 224 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.316 224 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.316 224 G C 0.192 175.112 174.900 0.032 0.000 1.270 224 G CA -0.147 44.960 45.100 0.013 0.000 0.982 224 G HN 0.516 nan 8.290 nan 0.000 0.506 225 T N 0.280 114.854 114.554 0.033 0.000 2.639 225 T HA -0.092 4.258 4.350 -0.000 0.000 0.261 225 T C 2.167 176.896 174.700 0.047 0.000 1.053 225 T CA 1.978 64.108 62.100 0.049 0.000 1.158 225 T CB -0.543 68.353 68.868 0.047 0.000 0.863 225 T HN 0.551 nan 8.240 nan 0.000 0.413 226 N N 1.011 119.731 118.700 0.034 0.000 2.205 226 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 226 N C 2.162 177.714 175.510 0.069 0.000 1.015 226 N CA 0.729 53.801 53.050 0.038 0.000 0.862 226 N CB -0.176 38.318 38.487 0.011 0.000 0.986 226 N HN 0.349 nan 8.380 nan 0.000 0.429 227 A N 1.494 124.349 122.820 0.059 0.000 1.865 227 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 227 A C 2.096 179.748 177.584 0.112 0.000 1.191 227 A CA 1.447 53.535 52.037 0.086 0.000 0.623 227 A CB -0.662 18.372 19.000 0.056 0.000 0.826 227 A HN 0.318 nan 8.150 nan 0.000 0.444 228 Q N -0.641 119.206 119.800 0.078 0.000 2.061 228 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 228 Q C 2.087 178.120 176.000 0.056 0.000 0.984 228 Q CA 1.680 57.520 55.803 0.062 0.000 0.846 228 Q CB -0.379 28.390 28.738 0.051 0.000 0.902 228 Q HN 0.756 nan 8.270 nan 0.000 0.421 229 I N -0.473 120.134 120.570 0.062 0.000 2.208 229 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 229 I C 2.217 178.388 176.117 0.089 0.000 1.097 229 I CA 1.275 62.604 61.300 0.048 0.000 1.363 229 I CB -0.284 37.735 38.000 0.033 0.000 1.051 229 I HN 0.223 nan 8.210 nan 0.000 0.413 230 Y N 0.812 121.131 120.300 0.032 0.000 2.242 230 Y HA -0.271 4.279 4.550 -0.000 0.000 0.291 230 Y C 2.879 178.849 175.900 0.116 0.000 1.137 230 Y CA 1.643 59.794 58.100 0.085 0.000 1.181 230 Y CB -0.254 38.237 38.460 0.052 0.000 0.989 230 Y HN 0.121 nan 8.280 nan 0.000 0.527 231 S N -0.346 115.398 115.700 0.073 0.000 2.359 231 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 231 S C 2.332 176.866 174.600 -0.110 0.000 1.035 231 S CA 1.644 59.840 58.200 -0.006 0.000 1.018 231 S CB -1.182 62.050 63.200 0.054 0.000 0.876 231 S HN 0.667 nan 8.310 nan 0.000 0.448 232 G N -0.157 108.593 108.800 -0.084 0.000 2.421 232 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 232 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 232 G C 1.298 176.103 174.900 -0.159 0.000 1.171 232 G CA 1.073 46.099 45.100 -0.124 0.000 0.775 232 G HN 0.651 nan 8.290 nan 0.000 0.543 233 Y N 1.612 121.762 120.300 -0.250 0.000 2.053 233 Y HA -0.214 4.336 4.550 -0.000 0.000 0.277 233 Y C 2.776 178.467 175.900 -0.349 0.000 1.159 233 Y CA 2.556 60.488 58.100 -0.281 0.000 1.125 233 Y CB -0.408 37.882 38.460 -0.284 0.000 0.969 233 Y HN 0.286 nan 8.280 nan 0.000 0.492 234 E N 0.472 120.276 120.200 -0.659 0.000 2.106 234 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 234 E C 2.243 178.556 176.600 -0.477 0.000 0.984 234 E CA 1.431 57.429 56.400 -0.669 0.000 0.806 234 E CB -0.659 28.712 29.700 -0.548 0.000 0.750 234 E HN 0.548 nan 8.360 nan 0.000 0.458 235 A N -0.430 122.127 122.820 -0.438 0.000 1.883 235 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 235 A C 2.459 179.658 177.584 -0.643 0.000 1.186 235 A CA 2.274 53.913 52.037 -0.664 0.000 0.624 235 A CB -1.125 17.466 19.000 -0.681 0.000 0.822 235 A HN 0.370 nan 8.150 nan 0.000 0.444 236 T N -0.517 113.764 114.554 -0.456 0.000 2.777 236 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 236 T C 1.979 176.496 174.700 -0.304 0.000 1.040 236 T CA 1.451 63.353 62.100 -0.331 0.000 1.141 236 T CB -0.171 68.551 68.868 -0.244 0.000 0.868 236 T HN 0.508 nan 8.240 nan 0.000 0.444 237 K N 0.483 120.640 120.400 -0.405 0.000 2.103 237 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 237 K C 2.299 178.757 176.600 -0.236 0.000 1.048 237 K CA 1.527 57.597 56.287 -0.361 0.000 0.930 237 K CB -0.259 31.904 32.500 -0.562 0.000 0.716 237 K HN 0.297 nan 8.250 nan 0.000 0.444 238 T N 1.850 116.262 114.554 -0.237 0.000 2.701 238 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 238 T C 1.896 176.545 174.700 -0.084 0.000 1.040 238 T CA 1.165 63.189 62.100 -0.127 0.000 1.147 238 T CB -0.182 68.643 68.868 -0.072 0.000 0.865 238 T HN 0.146 nan 8.240 nan 0.000 0.426 239 L N 0.523 121.671 121.223 -0.124 0.000 2.043 239 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 239 L C 2.525 179.365 176.870 -0.050 0.000 1.075 239 L CA 1.252 56.055 54.840 -0.061 0.000 0.752 239 L CB -0.633 41.366 42.059 -0.100 0.000 0.891 239 L HN 0.253 nan 8.230 nan 0.000 0.432 240 L N -0.600 120.575 121.223 -0.079 0.000 2.093 240 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 240 L C 2.859 179.708 176.870 -0.036 0.000 1.085 240 L CA 1.462 56.270 54.840 -0.052 0.000 0.755 240 L CB -0.578 41.442 42.059 -0.066 0.000 0.904 240 L HN 0.414 nan 8.230 nan 0.000 0.435 241 S N -0.277 115.395 115.700 -0.047 0.000 2.442 241 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 241 S C 1.716 176.308 174.600 -0.014 0.000 1.007 241 S CA 0.876 59.058 58.200 -0.031 0.000 0.965 241 S CB -0.267 62.910 63.200 -0.038 0.000 0.773 241 S HN 0.413 nan 8.310 nan 0.000 0.504 242 K N 0.665 121.060 120.400 -0.009 0.000 2.444 242 K HA 0.271 4.591 4.320 -0.000 0.000 0.193 242 K C 1.100 177.703 176.600 0.006 0.000 1.024 242 K CA 0.332 56.621 56.287 0.003 0.000 1.077 242 K CB -0.178 32.330 32.500 0.013 0.000 0.833 242 K HN 0.535 nan 8.250 nan 0.000 0.517 243 G N 2.088 110.890 108.800 0.004 0.000 2.176 243 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.252 243 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.252 243 G C 0.081 174.993 174.900 0.020 0.000 1.024 243 G CA -0.358 44.748 45.100 0.011 0.000 0.755 243 G HN 0.148 nan 8.290 nan 0.000 0.507 244 I N -0.181 120.400 120.570 0.019 0.000 2.618 244 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 244 I C 1.286 177.431 176.117 0.047 0.000 1.146 244 I CA 0.555 61.873 61.300 0.031 0.000 1.425 244 I CB 1.101 39.115 38.000 0.022 0.000 1.383 244 I HN 0.168 nan 8.210 nan 0.000 0.562 245 K N 3.324 123.773 120.400 0.082 0.000 2.373 245 K HA 0.266 4.586 4.320 -0.000 0.000 0.200 245 K C 0.670 177.364 176.600 0.157 0.000 1.054 245 K CA -0.005 56.378 56.287 0.159 0.000 1.065 245 K CB 1.037 33.672 32.500 0.224 0.000 0.886 245 K HN 0.814 nan 8.250 nan 0.000 0.546 246 G N 1.110 109.961 108.800 0.085 0.000 2.687 246 G HA2 0.637 4.596 3.960 -0.000 0.000 0.301 246 G HA3 0.637 4.596 3.960 -0.000 0.000 0.301 246 G C -1.163 173.744 174.900 0.013 0.000 1.416 246 G CA -0.461 44.662 45.100 0.038 0.000 1.005 246 G HN -0.010 nan 8.290 nan 0.000 0.509 247 I N 1.856 122.415 120.570 -0.018 0.000 2.534 247 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 247 I C -0.691 175.411 176.117 -0.024 0.000 1.077 247 I CA -1.058 60.224 61.300 -0.030 0.000 1.051 247 I CB 2.601 40.565 38.000 -0.059 0.000 1.234 247 I HN 0.109 nan 8.210 nan 0.000 0.425 248 V N 5.400 125.306 119.914 -0.013 0.000 2.328 248 V HA 0.554 4.674 4.120 -0.000 0.000 0.278 248 V C 0.373 176.440 176.094 -0.045 0.000 1.021 248 V CA -0.454 61.856 62.300 0.016 0.000 0.838 248 V CB 1.382 33.255 31.823 0.084 0.000 0.999 248 V HN 0.804 nan 8.190 nan 0.000 0.447 249 A N 3.174 125.981 122.820 -0.021 0.000 2.249 249 A HA 0.579 4.899 4.320 -0.000 0.000 0.314 249 A C 0.967 178.499 177.584 -0.087 0.000 1.290 249 A CA 0.029 52.017 52.037 -0.082 0.000 0.893 249 A CB 0.747 19.700 19.000 -0.079 0.000 1.165 249 A HN 0.933 nan 8.150 nan 0.000 0.530 250 T N -0.708 113.659 114.554 -0.311 0.000 3.144 250 T HA 0.206 4.556 4.350 -0.000 0.000 0.249 250 T C 0.271 174.609 174.700 -0.603 0.000 1.089 250 T CA 0.323 61.936 62.100 -0.811 0.000 0.989 250 T CB -0.912 67.443 68.868 -0.855 0.000 0.992 250 T HN 0.844 nan 8.240 nan 0.000 0.540 251 N N -1.236 117.332 118.700 -0.220 0.000 2.825 251 N HA 0.233 4.973 4.740 -0.000 0.000 0.253 251 N C 0.234 175.750 175.510 0.010 0.000 1.426 251 N CA -0.823 52.182 53.050 -0.075 0.000 0.851 251 N CB 0.648 39.077 38.487 -0.096 0.000 1.470 251 N HN -0.032 nan 8.380 nan 0.000 0.517 252 H N 0.012 119.063 119.070 -0.031 0.000 2.319 252 H HA 0.020 4.576 4.556 -0.000 0.000 0.297 252 H C 1.158 176.469 175.328 -0.027 0.000 1.097 252 H CA 2.632 58.669 56.048 -0.019 0.000 1.285 252 H CB 0.007 29.766 29.762 -0.006 0.000 1.368 252 H HN 0.504 nan 8.280 nan 0.000 0.495 253 L N -0.541 120.700 121.223 0.030 0.000 2.056 253 L HA -0.125 4.214 4.340 -0.000 0.000 0.207 253 L C 2.537 179.367 176.870 -0.066 0.000 1.078 253 L CA 0.820 55.651 54.840 -0.014 0.000 0.749 253 L CB -0.438 41.655 42.059 0.056 0.000 0.901 253 L HN 0.282 nan 8.230 nan 0.000 0.433 254 L N -0.443 120.740 121.223 -0.066 0.000 2.046 254 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 254 L C 2.629 179.430 176.870 -0.115 0.000 1.077 254 L CA 0.800 55.588 54.840 -0.087 0.000 0.747 254 L CB -0.518 41.478 42.059 -0.105 0.000 0.896 254 L HN 0.236 nan 8.230 nan 0.000 0.432 255 L N 0.175 121.317 121.223 -0.136 0.000 1.990 255 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 255 L C 2.383 179.127 176.870 -0.210 0.000 1.072 255 L CA 1.884 56.621 54.840 -0.173 0.000 0.755 255 L CB -0.553 41.391 42.059 -0.193 0.000 0.889 255 L HN 0.092 nan 8.230 nan 0.000 0.432 256 L N -0.604 120.463 121.223 -0.261 0.000 2.079 256 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 256 L C 2.520 179.321 176.870 -0.115 0.000 1.081 256 L CA 1.396 56.103 54.840 -0.220 0.000 0.752 256 L CB -1.343 40.584 42.059 -0.221 0.000 0.896 256 L HN 0.503 nan 8.230 nan 0.000 0.433 257 G N -0.741 108.012 108.800 -0.078 0.000 2.402 257 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 257 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 257 G C 1.781 176.681 174.900 -0.001 0.000 1.162 257 G CA 0.743 45.840 45.100 -0.006 0.000 0.777 257 G HN 0.463 nan 8.290 nan 0.000 0.539 258 A N 0.816 123.592 122.820 -0.073 0.000 1.883 258 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 258 A C 2.443 179.996 177.584 -0.052 0.000 1.186 258 A CA 1.479 53.464 52.037 -0.088 0.000 0.624 258 A CB -0.517 18.416 19.000 -0.113 0.000 0.822 258 A HN 0.355 nan 8.150 nan 0.000 0.444 259 L N -1.005 120.175 121.223 -0.072 0.000 2.083 259 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 259 L C 2.879 179.774 176.870 0.041 0.000 1.083 259 L CA 1.539 56.354 54.840 -0.042 0.000 0.752 259 L CB -0.633 41.331 42.059 -0.158 0.000 0.899 259 L HN 0.489 nan 8.230 nan 0.000 0.433 260 Q N -0.238 119.590 119.800 0.046 0.000 2.096 260 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 260 Q C 2.443 178.566 176.000 0.205 0.000 0.982 260 Q CA 1.788 57.651 55.803 0.099 0.000 0.850 260 Q CB -0.255 28.518 28.738 0.059 0.000 0.901 260 Q HN 0.590 nan 8.270 nan 0.000 0.422 261 A N 0.433 123.386 122.820 0.221 0.000 1.897 261 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 261 A C 1.989 179.591 177.584 0.030 0.000 1.181 261 A CA 0.934 53.028 52.037 0.095 0.000 0.620 261 A CB -0.456 18.429 19.000 -0.191 0.000 0.821 261 A HN 0.284 nan 8.150 nan 0.000 0.443 262 I N -0.669 119.914 120.570 0.021 0.000 2.202 262 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 262 I C 2.492 178.638 176.117 0.049 0.000 1.091 262 I CA 1.787 63.100 61.300 0.021 0.000 1.368 262 I CB -0.151 37.861 38.000 0.021 0.000 1.058 262 I HN 0.246 nan 8.210 nan 0.000 0.410 263 K N 1.285 121.731 120.400 0.076 0.000 2.009 263 K HA -0.279 4.041 4.320 -0.000 0.000 0.210 263 K C 2.056 178.693 176.600 0.061 0.000 1.049 263 K CA 1.969 58.301 56.287 0.075 0.000 0.929 263 K CB -0.299 32.256 32.500 0.091 0.000 0.714 263 K HN 0.312 nan 8.250 nan 0.000 0.440 264 E N 0.555 120.803 120.200 0.079 0.000 2.085 264 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 264 E C 0.203 176.836 176.600 0.055 0.000 0.994 264 E CA 1.059 57.507 56.400 0.081 0.000 0.801 264 E CB -0.196 29.593 29.700 0.149 0.000 0.743 264 E HN 0.441 nan 8.360 nan 0.000 0.453 265 S N -0.249 115.476 115.700 0.041 0.000 2.617 265 S HA 0.011 4.481 4.470 -0.000 0.000 0.259 265 S C 0.855 175.468 174.600 0.022 0.000 1.301 265 S CA -0.197 58.015 58.200 0.020 0.000 0.984 265 S CB 1.044 64.245 63.200 0.001 0.000 0.954 265 S HN 0.244 nan 8.310 nan 0.000 0.572 266 E N 0.432 120.642 120.200 0.017 0.000 2.204 266 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 266 E C 0.172 176.785 176.600 0.021 0.000 0.989 266 E CA 0.635 57.045 56.400 0.018 0.000 0.824 266 E CB -0.046 29.663 29.700 0.015 0.000 0.756 266 E HN 0.532 nan 8.360 nan 0.000 0.477 267 K N 1.589 122.002 120.400 0.021 0.000 2.414 267 K HA 0.065 4.385 4.320 -0.000 0.000 0.272 267 K C 0.035 176.654 176.600 0.032 0.000 0.993 267 K CA 0.302 56.605 56.287 0.027 0.000 0.964 267 K CB 0.617 33.132 32.500 0.024 0.000 0.925 267 K HN 0.011 nan 8.250 nan 0.000 0.487 268 E N 2.988 123.212 120.200 0.040 0.000 2.165 268 E HA 0.188 4.538 4.350 -0.000 0.000 0.266 268 E C -0.586 176.038 176.600 0.040 0.000 0.889 268 E CA -0.591 55.833 56.400 0.039 0.000 0.756 268 E CB 0.837 30.561 29.700 0.039 0.000 1.131 268 E HN 0.382 nan 8.360 nan 0.000 0.411 269 I N 4.804 125.391 120.570 0.029 0.000 2.752 269 I HA -0.078 4.092 4.170 -0.000 0.000 0.287 269 I C 0.999 177.105 176.117 -0.019 0.000 1.188 269 I CA 0.504 61.802 61.300 -0.003 0.000 1.427 269 I CB 0.326 38.334 38.000 0.014 0.000 1.365 269 I HN 0.849 nan 8.210 nan 0.000 0.585 270 K N 1.912 122.250 120.400 -0.103 0.000 3.609 270 K HA -0.244 4.076 4.320 -0.000 0.000 0.277 270 K C 1.145 177.809 176.600 0.107 0.000 1.196 270 K CA 1.565 57.791 56.287 -0.102 0.000 1.022 270 K CB -0.826 31.656 32.500 -0.031 0.000 1.292 270 K HN 0.730 nan 8.250 nan 0.000 0.484 271 K N 0.600 121.095 120.400 0.157 0.000 2.401 271 K HA 0.028 4.347 4.320 -0.000 0.000 0.230 271 K C 0.770 177.557 176.600 0.311 0.000 1.183 271 K CA 0.584 57.015 56.287 0.240 0.000 0.798 271 K CB 0.405 32.976 32.500 0.119 0.000 1.455 271 K HN -0.012 nan 8.250 nan 0.000 0.430 272 D N 0.523 121.040 120.400 0.196 0.000 2.249 272 D HA 0.001 4.641 4.640 -0.000 0.000 0.205 272 D C 0.230 176.673 176.300 0.238 0.000 0.962 272 D CA 0.555 54.661 54.000 0.177 0.000 0.860 272 D CB 0.914 41.769 40.800 0.090 0.000 0.955 272 D HN 0.013 nan 8.370 nan 0.000 0.505 273 V N 0.674 120.689 119.914 0.169 0.000 3.048 273 V HA 0.426 4.546 4.120 -0.000 0.000 0.303 273 V C -1.551 174.436 176.094 -0.178 0.000 1.214 273 V CA -0.971 61.365 62.300 0.059 0.000 0.984 273 V CB 2.450 34.285 31.823 0.021 0.000 1.054 273 V HN 0.042 nan 8.190 nan 0.000 0.430 274 I N 3.570 123.968 120.570 -0.287 0.000 2.910 274 I HA 0.822 4.992 4.170 -0.000 0.000 0.310 274 I C -0.930 175.084 176.117 -0.172 0.000 1.043 274 I CA -0.906 60.179 61.300 -0.357 0.000 1.053 274 I CB 2.121 39.745 38.000 -0.626 0.000 1.242 274 I HN 0.717 nan 8.210 nan 0.000 0.452 275 I N 3.292 123.776 120.570 -0.143 0.000 2.743 275 I HA 0.518 4.688 4.170 -0.000 0.000 0.292 275 I C -1.723 174.347 176.117 -0.078 0.000 1.343 275 I CA -0.574 60.671 61.300 -0.092 0.000 1.038 275 I CB 2.113 40.064 38.000 -0.083 0.000 1.311 275 I HN 0.470 nan 8.210 nan 0.000 0.426 276 V N 6.622 126.507 119.914 -0.049 0.000 2.495 276 V HA 0.817 4.937 4.120 -0.000 0.000 0.298 276 V C 0.553 176.658 176.094 0.018 0.000 1.031 276 V CA -0.169 62.112 62.300 -0.031 0.000 0.871 276 V CB 1.336 33.145 31.823 -0.022 0.000 0.988 276 V HN 0.873 nan 8.190 nan 0.000 0.432 277 G N 2.270 111.077 108.800 0.012 0.000 2.887 277 G HA2 0.777 4.737 3.960 -0.000 0.000 0.277 277 G HA3 0.777 4.737 3.960 -0.000 0.000 0.277 277 G C -1.692 173.309 174.900 0.168 0.000 1.346 277 G CA -0.446 44.704 45.100 0.084 0.000 1.058 277 G HN 0.347 nan 8.290 nan 0.000 0.535 278 F N -0.114 119.793 119.950 -0.071 0.000 2.576 278 F HA 0.447 4.974 4.527 -0.000 0.000 0.313 278 F C -0.665 175.110 175.800 -0.041 0.000 1.078 278 F CA -0.331 57.626 58.000 -0.072 0.000 0.921 278 F CB 2.184 41.124 39.000 -0.100 0.000 1.232 278 F HN 0.413 nan 8.300 nan 0.000 0.459 279 D N 1.788 122.231 120.400 0.072 0.000 7.320 279 D HA -0.155 4.485 4.640 -0.000 0.000 0.246 279 D C -1.305 175.044 176.300 0.082 0.000 2.057 279 D CA 0.305 54.339 54.000 0.057 0.000 1.893 279 D CB 0.065 40.923 40.800 0.097 0.000 0.755 279 D HN 0.391 nan 8.370 nan 0.000 0.463 280 D N 0.064 120.470 120.400 0.010 0.000 2.312 280 D HA 0.640 5.280 4.640 -0.000 0.000 0.248 280 D C -0.289 175.990 176.300 -0.035 0.000 1.086 280 D CA -0.003 53.992 54.000 -0.009 0.000 0.948 280 D CB 1.413 42.177 40.800 -0.061 0.000 1.162 280 D HN 0.224 nan 8.370 nan 0.000 0.446 281 S N 1.109 116.807 115.700 -0.004 0.000 2.550 281 S HA 0.215 4.684 4.470 -0.000 0.000 0.270 281 S C 0.215 174.823 174.600 0.014 0.000 1.145 281 S CA -0.618 57.579 58.200 -0.004 0.000 0.852 281 S CB 0.365 63.703 63.200 0.231 0.000 1.119 281 S HN 0.340 nan 8.310 nan 0.000 0.465 282 Y N 1.117 121.482 120.300 0.108 0.000 2.315 282 Y HA -0.057 4.493 4.550 -0.000 0.000 0.288 282 Y C 1.515 177.388 175.900 -0.044 0.000 1.154 282 Y CA 1.478 59.570 58.100 -0.015 0.000 1.229 282 Y CB -0.452 37.941 38.460 -0.112 0.000 0.980 282 Y HN 0.744 nan 8.280 nan 0.000 0.540 283 W N 0.315 121.735 121.300 0.199 0.000 2.465 283 W HA -0.135 4.525 4.660 -0.000 0.000 0.268 283 W C 1.913 178.529 176.519 0.160 0.000 1.242 283 W CA 0.873 58.323 57.345 0.175 0.000 1.248 283 W CB -0.469 29.092 29.460 0.169 0.000 1.118 283 W HN 0.004 nan 8.180 nan 0.000 0.587 284 N N 0.509 119.385 118.700 0.294 0.000 2.166 284 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 284 N C 1.259 176.868 175.510 0.165 0.000 1.019 284 N CA 1.514 54.672 53.050 0.180 0.000 0.856 284 N CB -0.576 37.968 38.487 0.095 0.000 0.993 284 N HN 0.381 nan 8.380 nan 0.000 0.426 285 E N 0.222 120.502 120.200 0.133 0.000 2.285 285 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 285 E C 1.586 178.236 176.600 0.082 0.000 0.997 285 E CA 0.529 56.983 56.400 0.090 0.000 0.845 285 E CB 0.046 29.789 29.700 0.071 0.000 0.782 285 E HN 0.572 nan 8.360 nan 0.000 0.491 286 I N -3.156 117.475 120.570 0.102 0.000 4.018 286 I HA 0.172 4.342 4.170 -0.000 0.000 0.337 286 I C 0.457 176.666 176.117 0.154 0.000 1.327 286 I CA -0.629 60.710 61.300 0.065 0.000 1.100 286 I CB 0.073 38.034 38.000 -0.065 0.000 1.025 286 I HN -0.175 nan 8.210 nan 0.000 0.396 287 Y N 2.875 123.246 120.300 0.118 0.000 2.550 287 Y HA 0.201 4.751 4.550 -0.000 0.000 0.343 287 Y C 0.279 176.218 175.900 0.066 0.000 1.245 287 Y CA 0.647 58.820 58.100 0.121 0.000 1.462 287 Y CB 0.715 39.245 38.460 0.116 0.000 1.340 287 Y HN 0.018 nan 8.280 nan 0.000 0.604 288 T N 7.787 122.123 114.554 -0.364 0.000 2.788 288 T HA 0.320 4.670 4.350 -0.000 0.000 0.296 288 T C -2.483 172.167 174.700 -0.083 0.000 1.009 288 T CA -1.235 60.762 62.100 -0.171 0.000 0.949 288 T CB 0.873 69.628 68.868 -0.189 0.000 0.946 288 T HN 0.426 nan 8.240 nan 0.000 0.453 289 P HA 0.378 nan 4.420 nan 0.000 0.279 289 P C -0.505 176.913 177.300 0.198 0.000 1.276 289 P CA -0.884 62.276 63.100 0.101 0.000 0.801 289 P CB 1.058 32.795 31.700 0.062 0.000 1.127 290 K N 0.381 120.856 120.400 0.124 0.000 2.436 290 K HA 0.195 4.515 4.320 -0.000 0.000 0.275 290 K C -0.030 176.625 176.600 0.091 0.000 0.999 290 K CA -0.061 56.302 56.287 0.127 0.000 0.980 290 K CB -0.116 32.427 32.500 0.072 0.000 0.919 290 K HN 0.360 nan 8.250 nan 0.000 0.484 291 L N 2.631 123.900 121.223 0.076 0.000 2.264 291 L HA 0.173 4.513 4.340 -0.000 0.000 0.289 291 L C 0.255 177.117 176.870 -0.013 0.000 1.044 291 L CA -0.560 54.283 54.840 0.006 0.000 0.807 291 L CB 1.338 43.365 42.059 -0.054 0.000 1.192 291 L HN 0.585 nan 8.230 nan 0.000 0.425 292 T N 3.587 118.120 114.554 -0.035 0.000 2.814 292 T HA 0.420 4.770 4.350 -0.000 0.000 0.297 292 T C -0.035 174.625 174.700 -0.067 0.000 0.956 292 T CA -0.303 61.767 62.100 -0.051 0.000 1.123 292 T CB 0.942 69.775 68.868 -0.060 0.000 0.902 292 T HN 0.454 nan 8.240 nan 0.000 0.528 293 V N 1.590 121.453 119.914 -0.085 0.000 3.114 293 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 293 V C -0.611 175.355 176.094 -0.214 0.000 1.168 293 V CA -1.366 60.861 62.300 -0.122 0.000 1.015 293 V CB 1.775 33.555 31.823 -0.071 0.000 1.050 293 V HN 0.584 nan 8.190 nan 0.000 0.433 294 I N 2.910 123.235 120.570 -0.408 0.000 2.533 294 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 294 I C 0.655 176.566 176.117 -0.342 0.000 1.109 294 I CA 0.950 61.923 61.300 -0.545 0.000 1.412 294 I CB 1.162 38.406 38.000 -1.260 0.000 1.396 294 I HN 0.969 nan 8.210 nan 0.000 0.543 295 S N 7.308 122.878 115.700 -0.216 0.000 2.451 295 S HA 0.391 4.861 4.470 -0.000 0.000 0.301 295 S C -0.330 174.218 174.600 -0.088 0.000 1.116 295 S CA -0.712 57.417 58.200 -0.119 0.000 1.093 295 S CB 0.964 64.114 63.200 -0.084 0.000 1.017 295 S HN 0.557 nan 8.310 nan 0.000 0.482 296 Q N 4.005 123.785 119.800 -0.034 0.000 2.222 296 Q HA 0.357 4.697 4.340 -0.000 0.000 0.252 296 Q C -2.243 173.795 176.000 0.063 0.000 0.926 296 Q CA -2.299 53.519 55.803 0.025 0.000 0.899 296 Q CB 1.084 29.860 28.738 0.065 0.000 1.250 296 Q HN 0.543 nan 8.270 nan 0.000 0.441 297 P HA -0.018 nan 4.420 nan 0.000 0.230 297 P C 0.901 178.236 177.300 0.058 0.000 1.791 297 P CA 0.081 63.209 63.100 0.046 0.000 1.020 297 P CB -0.198 31.524 31.700 0.038 0.000 1.977 298 V N 0.578 120.525 119.914 0.055 0.000 2.343 298 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 298 V C 2.178 178.257 176.094 -0.025 0.000 1.051 298 V CA 1.293 63.602 62.300 0.015 0.000 1.036 298 V CB -1.230 30.580 31.823 -0.022 0.000 0.654 298 V HN 0.122 nan 8.190 nan 0.000 0.451 299 K N 0.253 120.641 120.400 -0.022 0.000 1.985 299 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 299 K C 2.395 178.985 176.600 -0.016 0.000 1.047 299 K CA 2.075 58.346 56.287 -0.027 0.000 0.932 299 K CB -0.348 32.135 32.500 -0.027 0.000 0.716 299 K HN 0.685 nan 8.250 nan 0.000 0.439 300 E N 0.953 121.151 120.200 -0.002 0.000 2.085 300 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 300 E C 2.098 178.704 176.600 0.009 0.000 0.994 300 E CA 1.291 57.695 56.400 0.006 0.000 0.801 300 E CB -0.032 29.677 29.700 0.014 0.000 0.743 300 E HN 0.220 nan 8.360 nan 0.000 0.453 301 M N -0.121 119.489 119.600 0.016 0.000 2.080 301 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 301 M C 2.181 178.470 176.300 -0.018 0.000 1.068 301 M CA 2.182 57.494 55.300 0.020 0.000 1.109 301 M CB -0.349 32.282 32.600 0.053 0.000 1.342 301 M HN 0.203 nan 8.290 nan 0.000 0.405 302 G N -0.413 108.358 108.800 -0.048 0.000 2.440 302 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 302 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 302 G C 1.288 176.157 174.900 -0.052 0.000 1.154 302 G CA 0.855 45.907 45.100 -0.080 0.000 0.767 302 G HN 0.596 nan 8.290 nan 0.000 0.552 303 Q N -0.315 119.471 119.800 -0.024 0.000 2.046 303 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 303 Q C 2.894 178.893 176.000 -0.003 0.000 0.975 303 Q CA 1.503 57.301 55.803 -0.008 0.000 0.836 303 Q CB -0.231 28.509 28.738 0.003 0.000 0.896 303 Q HN 0.397 nan 8.270 nan 0.000 0.428 304 V N 0.942 120.858 119.914 0.002 0.000 2.358 304 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 304 V C 2.262 178.360 176.094 0.007 0.000 1.047 304 V CA 1.757 64.064 62.300 0.012 0.000 1.035 304 V CB -1.089 30.746 31.823 0.020 0.000 0.658 304 V HN 0.386 nan 8.190 nan 0.000 0.452 305 A N 0.284 123.096 122.820 -0.012 0.000 1.877 305 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 305 A C 2.465 180.031 177.584 -0.030 0.000 1.186 305 A CA 2.158 54.179 52.037 -0.027 0.000 0.620 305 A CB -0.895 18.065 19.000 -0.068 0.000 0.822 305 A HN 0.575 nan 8.150 nan 0.000 0.443 306 A N -0.196 122.599 122.820 -0.041 0.000 1.908 306 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 306 A C 2.132 179.735 177.584 0.032 0.000 1.181 306 A CA 2.006 54.029 52.037 -0.024 0.000 0.627 306 A CB -0.461 18.515 19.000 -0.041 0.000 0.818 306 A HN 0.566 nan 8.150 nan 0.000 0.445 307 K N -1.136 119.287 120.400 0.038 0.000 2.097 307 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 307 K C 2.115 178.760 176.600 0.074 0.000 1.050 307 K CA 1.487 57.820 56.287 0.075 0.000 0.938 307 K CB -0.257 32.278 32.500 0.058 0.000 0.718 307 K HN 0.503 nan 8.250 nan 0.000 0.442 308 M N 0.183 119.808 119.600 0.043 0.000 2.117 308 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 308 M C 2.192 178.511 176.300 0.032 0.000 1.065 308 M CA 1.277 56.596 55.300 0.033 0.000 1.114 308 M CB -0.228 32.387 32.600 0.026 0.000 1.361 308 M HN 0.087 nan 8.290 nan 0.000 0.408 309 I N -0.784 119.808 120.570 0.036 0.000 2.439 309 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 309 I C 2.138 178.294 176.117 0.066 0.000 1.139 309 I CA 1.387 62.707 61.300 0.033 0.000 1.438 309 I CB -0.422 37.583 38.000 0.009 0.000 1.085 309 I HN 0.198 nan 8.210 nan 0.000 0.427 310 Y N 1.425 121.678 120.300 -0.078 0.000 2.200 310 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 310 Y C 2.363 178.197 175.900 -0.110 0.000 1.137 310 Y CA 1.719 59.738 58.100 -0.135 0.000 1.163 310 Y CB -0.307 38.020 38.460 -0.222 0.000 0.988 310 Y HN 0.101 nan 8.280 nan 0.000 0.518 311 K N -0.251 120.102 120.400 -0.079 0.000 2.097 311 K HA -0.163 4.156 4.320 -0.000 0.000 0.206 311 K C 2.070 178.598 176.600 -0.120 0.000 1.049 311 K CA 1.606 57.815 56.287 -0.131 0.000 0.933 311 K CB -0.357 32.117 32.500 -0.044 0.000 0.717 311 K HN 0.329 nan 8.250 nan 0.000 0.442 312 L N 0.728 121.910 121.223 -0.069 0.000 2.046 312 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 312 L C 2.319 179.143 176.870 -0.075 0.000 1.077 312 L CA 1.097 55.907 54.840 -0.050 0.000 0.747 312 L CB -0.375 41.676 42.059 -0.013 0.000 0.896 312 L HN 0.141 nan 8.230 nan 0.000 0.432 313 I N -0.217 120.291 120.570 -0.103 0.000 2.335 313 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 313 I C 2.130 178.137 176.117 -0.185 0.000 1.129 313 I CA 1.448 62.676 61.300 -0.121 0.000 1.402 313 I CB -0.178 37.761 38.000 -0.102 0.000 1.069 313 I HN 0.202 nan 8.210 nan 0.000 0.424 314 K N 0.425 120.658 120.400 -0.278 0.000 2.444 314 K HA 0.154 4.474 4.320 -0.000 0.000 0.193 314 K C 1.199 177.713 176.600 -0.144 0.000 1.024 314 K CA 0.660 56.795 56.287 -0.254 0.000 1.077 314 K CB 0.316 32.599 32.500 -0.361 0.000 0.833 314 K HN 0.434 nan 8.250 nan 0.000 0.517 315 G N 2.164 110.899 108.800 -0.108 0.000 2.136 315 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 315 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 315 G C -0.214 174.652 174.900 -0.055 0.000 0.989 315 G CA -0.067 44.994 45.100 -0.065 0.000 0.682 315 G HN 0.094 nan 8.290 nan 0.000 0.522 316 K N 0.627 120.986 120.400 -0.068 0.000 2.154 316 K HA 0.370 4.690 4.320 -0.000 0.000 0.264 316 K C -0.051 176.532 176.600 -0.030 0.000 1.008 316 K CA -0.657 55.600 56.287 -0.049 0.000 0.937 316 K CB 0.732 33.197 32.500 -0.058 0.000 1.002 316 K HN 0.196 nan 8.250 nan 0.000 0.469 317 D N 0.503 120.893 120.400 -0.018 0.000 2.414 317 D HA 0.148 4.788 4.640 -0.000 0.000 0.242 317 D C -0.746 175.553 176.300 -0.003 0.000 1.129 317 D CA 0.267 54.263 54.000 -0.007 0.000 0.885 317 D CB 0.757 41.555 40.800 -0.003 0.000 1.198 317 D HN -0.028 nan 8.370 nan 0.000 0.437 318 V N 1.874 121.790 119.914 0.004 0.000 2.686 318 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 318 V C 0.096 176.201 176.094 0.018 0.000 1.065 318 V CA -0.823 61.483 62.300 0.011 0.000 0.894 318 V CB 2.034 33.864 31.823 0.012 0.000 1.004 318 V HN 0.747 nan 8.190 nan 0.000 0.424 319 T N 1.076 115.642 114.554 0.020 0.000 2.925 319 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 319 T C 0.149 174.867 174.700 0.030 0.000 1.021 319 T CA -0.563 61.552 62.100 0.024 0.000 1.042 319 T CB 1.575 70.456 68.868 0.022 0.000 1.037 319 T HN 0.517 nan 8.240 nan 0.000 0.481 320 S N 1.987 117.708 115.700 0.035 0.000 2.568 320 S HA 0.340 4.810 4.470 -0.000 0.000 0.282 320 S C 0.062 174.687 174.600 0.041 0.000 1.338 320 S CA -0.576 57.650 58.200 0.043 0.000 1.045 320 S CB -0.141 63.087 63.200 0.047 0.000 0.873 320 S HN 0.578 nan 8.310 nan 0.000 0.516 321 I N 2.389 122.987 120.570 0.047 0.000 2.465 321 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 321 I C 0.002 176.151 176.117 0.054 0.000 1.014 321 I CA -0.489 60.838 61.300 0.045 0.000 1.093 321 I CB 1.839 39.864 38.000 0.042 0.000 1.267 321 I HN 0.552 nan 8.210 nan 0.000 0.431 322 K N 6.531 126.961 120.400 0.050 0.000 2.292 322 K HA 0.747 5.067 4.320 -0.000 0.000 0.257 322 K C -1.283 175.347 176.600 0.051 0.000 0.940 322 K CA -0.496 55.824 56.287 0.055 0.000 0.811 322 K CB 1.837 34.368 32.500 0.052 0.000 1.120 322 K HN 0.500 nan 8.250 nan 0.000 0.428 323 L N 0.895 122.152 121.223 0.057 0.000 2.299 323 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 323 L C -0.150 176.748 176.870 0.047 0.000 1.012 323 L CA -1.148 53.722 54.840 0.050 0.000 0.816 323 L CB 2.022 44.113 42.059 0.055 0.000 1.355 323 L HN 0.518 nan 8.230 nan 0.000 0.457 324 S N -0.546 115.176 115.700 0.037 0.000 2.472 324 S HA 0.498 4.968 4.470 -0.000 0.000 0.303 324 S C -0.135 174.475 174.600 0.017 0.000 1.099 324 S CA -0.687 57.531 58.200 0.029 0.000 1.077 324 S CB 1.716 64.931 63.200 0.024 0.000 1.031 324 S HN 0.715 nan 8.310 nan 0.000 0.487 325 T N 0.400 114.957 114.554 0.004 0.000 2.810 325 T HA 0.635 4.985 4.350 -0.000 0.000 0.277 325 T C -0.579 174.095 174.700 -0.044 0.000 0.973 325 T CA -0.784 61.296 62.100 -0.033 0.000 0.949 325 T CB 0.415 69.236 68.868 -0.078 0.000 1.075 325 T HN 0.682 nan 8.240 nan 0.000 0.537 326 K N 0.051 120.406 120.400 -0.074 0.000 2.498 326 K HA 0.633 4.953 4.320 -0.000 0.000 0.254 326 K C -1.537 174.996 176.600 -0.112 0.000 0.933 326 K CA -1.173 55.071 56.287 -0.071 0.000 0.806 326 K CB 1.729 34.202 32.500 -0.045 0.000 1.301 326 K HN 0.511 nan 8.250 nan 0.000 0.432 327 L N 2.938 124.095 121.223 -0.109 0.000 2.331 327 L HA 0.334 4.674 4.340 -0.000 0.000 0.278 327 L C -0.903 175.913 176.870 -0.090 0.000 1.106 327 L CA -0.404 54.360 54.840 -0.128 0.000 0.824 327 L CB 0.563 42.550 42.059 -0.120 0.000 1.142 327 L HN 0.592 nan 8.230 nan 0.000 0.443 328 I N 7.156 127.672 120.570 -0.091 0.000 2.330 328 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 328 I C 0.074 176.159 176.117 -0.054 0.000 1.025 328 I CA -0.433 60.831 61.300 -0.060 0.000 1.197 328 I CB 0.578 38.548 38.000 -0.050 0.000 1.358 328 I HN 0.537 nan 8.210 nan 0.000 0.467 329 I N 6.964 127.507 120.570 -0.044 0.000 2.436 329 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 329 I C 1.152 177.254 176.117 -0.025 0.000 1.083 329 I CA 0.133 61.410 61.300 -0.039 0.000 1.372 329 I CB 0.507 38.487 38.000 -0.033 0.000 1.408 329 I HN 0.601 nan 8.210 nan 0.000 0.516 330 R N 4.235 124.721 120.500 -0.023 0.000 2.624 330 R HA 0.359 4.699 4.340 -0.000 0.000 0.104 330 R C 0.592 176.886 176.300 -0.010 0.000 1.178 330 R CA -0.562 55.533 56.100 -0.008 0.000 0.986 330 R CB 0.244 30.547 30.300 0.004 0.000 0.855 330 R HN 0.460 nan 8.270 nan 0.000 0.386 331 E N 0.579 120.777 120.200 -0.003 0.000 2.434 331 E HA 0.019 4.369 4.350 -0.000 0.000 0.207 331 E C 1.284 177.865 176.600 -0.030 0.000 0.929 331 E CA 0.426 56.821 56.400 -0.007 0.000 1.001 331 E CB 0.717 30.425 29.700 0.013 0.000 1.016 331 E HN 0.363 nan 8.360 nan 0.000 0.502 332 S N 0.108 115.788 115.700 -0.034 0.000 2.593 332 S HA -0.043 4.427 4.470 -0.000 0.000 0.217 332 S C 1.916 176.440 174.600 -0.127 0.000 0.966 332 S CA 0.177 58.341 58.200 -0.060 0.000 0.914 332 S CB -0.472 62.708 63.200 -0.033 0.000 0.776 332 S HN 0.444 nan 8.310 nan 0.000 0.523 333 C N 1.576 120.804 119.300 -0.119 0.000 2.906 333 C HA 0.605 5.065 4.460 -0.000 0.000 0.274 333 C C 0.861 175.748 174.990 -0.173 0.000 1.257 333 C CA -0.568 58.364 59.018 -0.144 0.000 1.695 333 C CB -1.851 25.832 27.740 -0.096 0.000 1.958 333 C HN 0.510 nan 8.230 nan 0.000 0.619 334 S N -0.273 115.319 115.700 -0.180 0.000 2.548 334 S HA 0.775 5.245 4.470 -0.000 0.000 0.286 334 S C -0.995 173.482 174.600 -0.204 0.000 1.098 334 S CA -0.418 57.699 58.200 -0.140 0.000 0.930 334 S CB 0.936 64.119 63.200 -0.028 0.000 1.070 334 S HN 0.214 nan 8.310 nan 0.000 0.480 335 F N 2.389 122.341 119.950 0.003 0.000 2.418 335 F HA 0.344 4.871 4.527 -0.000 0.000 0.341 335 F C 1.525 177.329 175.800 0.006 0.000 1.120 335 F CA -0.400 57.603 58.000 0.005 0.000 1.232 335 F CB 0.483 39.485 39.000 0.003 0.000 1.175 335 F HN 0.566 nan 8.300 nan 0.000 0.569 336 N N 0.000 118.816 118.700 0.193 0.000 1.763 336 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 336 N CA 0.000 53.117 53.050 0.112 0.000 0.885 336 N CB 0.000 38.541 38.487 0.090 0.000 1.341 336 N HN 0.000 nan 8.380 nan 0.000 0.667