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 2i7b_1_A DATA FIRST_RESID 64 DATA SEQUENCE VSLPRMVYPQ PKVLTPCRKD VLVVTPWLAP IVWEGTFNID ILNEQFRLQN DATA SEQUENCE TTIGLTVFAI KKYVAFLKLF LETAEKHFMV GHRVHYYVFT DQPAAVPRVT DATA SEQUENCE LGTGRQLSVL EVXXXXXXXX XXXXXXXXXX XXCERRFLSE VDYLVCVDVD DATA SEQUENCE MEFRDHVGVE ILTPLFGTLH PSFYGSSREA FTYERRPQSQ AYIPKDEGDF DATA SEQUENCE YYMGTFFGGS VQEVQRLTRA CHQAMMVDQA NGIEAVWHDE SHLNKYLLRH DATA SEQUENCE KPTKVLSPEY LWDQQLLGWP AVLRKLRFTA VP 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 64 V HA 0.000 nan 4.120 nan 0.000 0.244 64 V C 0.000 176.093 176.094 -0.002 0.000 1.182 64 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 64 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 65 S N 3.249 118.951 115.700 0.004 0.000 2.560 65 S HA 0.585 5.010 4.470 -0.074 0.000 0.284 65 S C -0.035 174.574 174.600 0.014 0.000 1.327 65 S CA -0.569 57.636 58.200 0.010 0.000 1.055 65 S CB 0.316 63.523 63.200 0.013 0.000 0.868 65 S HN 0.593 nan 8.310 nan 0.000 0.506 66 L N 2.915 124.150 121.223 0.021 0.000 2.467 66 L HA 0.315 4.610 4.340 -0.074 0.000 0.270 66 L C -1.409 175.484 176.870 0.038 0.000 1.205 66 L CA -1.599 53.261 54.840 0.033 0.000 0.828 66 L CB -0.445 41.642 42.059 0.047 0.000 1.101 66 L HN 0.552 nan 8.230 nan 0.000 0.479 67 P HA 0.133 nan 4.420 nan 0.000 0.278 67 P C -0.845 176.486 177.300 0.052 0.000 1.266 67 P CA -0.875 62.249 63.100 0.040 0.000 0.807 67 P CB 0.528 32.250 31.700 0.038 0.000 1.094 68 R N 1.144 121.667 120.500 0.038 0.000 2.523 68 R HA 0.142 4.437 4.340 -0.074 0.000 0.281 68 R C -0.571 175.761 176.300 0.053 0.000 0.969 68 R CA 0.709 56.829 56.100 0.033 0.000 1.093 68 R CB -0.238 30.069 30.300 0.012 0.000 0.917 68 R HN 0.444 nan 8.270 nan 0.000 0.408 69 M N 3.739 123.380 119.600 0.068 0.000 2.531 69 M HA 0.327 4.763 4.480 -0.074 0.000 0.286 69 M C -1.338 174.953 176.300 -0.014 0.000 1.232 69 M CA -1.154 54.216 55.300 0.116 0.000 0.877 69 M CB 2.731 35.513 32.600 0.302 0.000 1.726 69 M HN 0.261 nan 8.290 nan 0.000 0.463 70 V N 2.803 122.724 119.914 0.012 0.000 2.357 70 V HA 0.645 4.720 4.120 -0.074 0.000 0.284 70 V C -1.349 174.742 176.094 -0.005 0.000 1.018 70 V CA -0.505 61.728 62.300 -0.111 0.000 0.841 70 V CB 0.760 32.552 31.823 -0.053 0.000 0.991 70 V HN 0.812 nan 8.190 nan 0.000 0.437 71 Y N 3.576 123.879 120.300 0.005 0.000 2.656 71 Y HA 0.857 5.363 4.550 -0.074 0.000 0.334 71 Y C -3.004 172.896 175.900 -0.000 0.000 1.179 71 Y CA -3.251 54.850 58.100 0.003 0.000 1.050 71 Y CB 0.147 38.611 38.460 0.008 0.000 1.308 71 Y HN 0.435 nan 8.280 nan 0.000 0.456 72 P HA 0.124 nan 4.420 nan 0.000 0.269 72 P C -0.932 176.462 177.300 0.157 0.000 1.209 72 P CA -0.421 62.744 63.100 0.108 0.000 0.776 72 P CB 0.680 32.430 31.700 0.083 0.000 0.876 73 Q N 3.067 122.904 119.800 0.062 0.000 2.311 73 Q HA 0.121 4.416 4.340 -0.074 0.000 0.272 73 Q C -1.952 174.100 176.000 0.087 0.000 1.012 73 Q CA -1.544 54.301 55.803 0.070 0.000 0.891 73 Q CB 0.069 28.817 28.738 0.017 0.000 1.201 73 Q HN 0.297 nan 8.270 nan 0.000 0.391 74 P HA 0.009 nan 4.420 nan 0.000 0.266 74 P C -1.373 175.954 177.300 0.045 0.000 1.195 74 P CA 0.416 63.559 63.100 0.072 0.000 0.768 74 P CB 0.380 32.125 31.700 0.076 0.000 0.838 75 K N 2.054 122.472 120.400 0.030 0.000 2.300 75 K HA 0.190 4.466 4.320 -0.074 0.000 0.264 75 K C 0.937 177.547 176.600 0.017 0.000 1.083 75 K CA -0.531 55.767 56.287 0.019 0.000 0.958 75 K CB 0.910 33.417 32.500 0.011 0.000 1.318 75 K HN 0.093 nan 8.250 nan 0.000 0.448 76 V N 2.799 122.723 119.914 0.018 0.000 2.392 76 V HA -0.238 3.838 4.120 -0.074 0.000 0.249 76 V C 1.513 177.614 176.094 0.011 0.000 1.059 76 V CA 1.640 63.949 62.300 0.017 0.000 1.051 76 V CB -0.340 31.493 31.823 0.017 0.000 0.658 76 V HN 0.692 nan 8.190 nan 0.000 0.455 77 L N -0.405 120.823 121.223 0.008 0.000 2.685 77 L HA 0.193 4.488 4.340 -0.074 0.000 0.233 77 L C 0.158 177.029 176.870 0.001 0.000 1.173 77 L CA 0.129 54.971 54.840 0.004 0.000 0.961 77 L CB -0.124 41.937 42.059 0.004 0.000 1.217 77 L HN 0.230 nan 8.230 nan 0.000 0.478 78 T N 1.400 115.955 114.554 0.001 0.000 2.840 78 T HA 0.365 4.670 4.350 -0.074 0.000 0.287 78 T C -2.350 172.346 174.700 -0.007 0.000 0.991 78 T CA -1.086 61.011 62.100 -0.005 0.000 0.964 78 T CB 1.976 70.840 68.868 -0.006 0.000 0.954 78 T HN -0.070 nan 8.240 nan 0.000 0.438 79 P HA 0.123 nan 4.420 nan 0.000 0.269 79 P C 1.015 178.302 177.300 -0.022 0.000 1.209 79 P CA -0.396 62.694 63.100 -0.015 0.000 0.776 79 P CB 0.719 32.405 31.700 -0.022 0.000 0.876 80 C N 3.846 123.135 119.300 -0.020 0.000 2.446 80 C HA 0.042 4.458 4.460 -0.074 0.000 0.277 80 C C 0.812 175.772 174.990 -0.051 0.000 1.275 80 C CA 0.566 59.569 59.018 -0.024 0.000 1.727 80 C CB -0.805 26.933 27.740 -0.004 0.000 2.010 80 C HN 0.469 nan 8.230 nan 0.000 0.486 81 R N 0.117 120.575 120.500 -0.071 0.000 2.621 81 R HA 0.281 4.577 4.340 -0.074 0.000 0.284 81 R C -0.134 176.100 176.300 -0.109 0.000 0.998 81 R CA -0.376 55.653 56.100 -0.119 0.000 0.895 81 R CB 1.052 31.224 30.300 -0.214 0.000 1.195 81 R HN 0.336 nan 8.270 nan 0.000 0.450 82 K N 0.578 120.915 120.400 -0.105 0.000 2.374 82 K HA -0.004 4.272 4.320 -0.074 0.000 0.196 82 K C 0.344 176.885 176.600 -0.098 0.000 1.023 82 K CA 0.556 56.794 56.287 -0.083 0.000 1.103 82 K CB 0.552 33.017 32.500 -0.060 0.000 0.848 82 K HN 0.501 nan 8.250 nan 0.000 0.528 83 D N -0.046 120.263 120.400 -0.150 0.000 2.423 83 D HA -0.033 4.563 4.640 -0.074 0.000 0.208 83 D C 0.746 176.913 176.300 -0.223 0.000 1.068 83 D CA 0.096 54.000 54.000 -0.161 0.000 0.860 83 D CB 0.125 40.825 40.800 -0.167 0.000 0.992 83 D HN -0.007 nan 8.370 nan 0.000 0.504 84 V N -2.159 117.560 119.914 -0.326 0.000 3.102 84 V HA 0.578 4.654 4.120 -0.074 0.000 0.312 84 V C -0.811 175.157 176.094 -0.210 0.000 1.135 84 V CA -1.499 60.551 62.300 -0.416 0.000 1.022 84 V CB 2.140 33.231 31.823 -1.219 0.000 1.056 84 V HN -0.006 nan 8.190 nan 0.000 0.436 85 L N 3.032 124.244 121.223 -0.019 0.000 2.313 85 L HA 0.572 4.868 4.340 -0.074 0.000 0.282 85 L C 0.796 177.777 176.870 0.184 0.000 1.092 85 L CA 0.632 55.531 54.840 0.099 0.000 0.831 85 L CB 1.476 43.653 42.059 0.196 0.000 1.159 85 L HN 0.875 nan 8.230 nan 0.000 0.442 86 V N 3.561 123.548 119.914 0.122 0.000 3.578 86 V HA 0.408 4.484 4.120 -0.074 0.000 0.290 86 V C 0.103 176.272 176.094 0.126 0.000 1.376 86 V CA 0.171 62.590 62.300 0.197 0.000 1.083 86 V CB 0.310 32.218 31.823 0.141 0.000 0.911 86 V HN 0.487 nan 8.190 nan 0.000 0.433 87 V N 1.218 121.174 119.914 0.071 0.000 2.851 87 V HA 0.664 4.739 4.120 -0.074 0.000 0.307 87 V C 0.201 176.255 176.094 -0.066 0.000 1.129 87 V CA 0.473 62.770 62.300 -0.004 0.000 0.932 87 V CB 2.400 34.221 31.823 -0.004 0.000 1.024 87 V HN 0.673 nan 8.190 nan 0.000 0.426 88 T N 4.171 118.586 114.554 -0.232 0.000 2.828 88 T HA 0.437 4.743 4.350 -0.074 0.000 0.290 88 T C -1.657 172.783 174.700 -0.435 0.000 1.019 88 T CA -0.922 60.883 62.100 -0.490 0.000 1.031 88 T CB 1.270 69.352 68.868 -1.309 0.000 1.001 88 T HN 0.615 nan 8.240 nan 0.000 0.531 89 P HA 0.089 nan 4.420 nan 0.000 0.242 89 P C 0.462 177.823 177.300 0.102 0.000 1.197 89 P CA 0.478 63.544 63.100 -0.056 0.000 0.765 89 P CB -0.420 31.319 31.700 0.064 0.000 0.936 90 W N -1.105 120.259 121.300 0.106 0.000 3.223 90 W HA 0.521 5.135 4.660 -0.078 0.000 0.389 90 W C 0.089 176.663 176.519 0.092 0.000 1.118 90 W CA -0.663 56.735 57.345 0.088 0.000 1.902 90 W CB -0.940 28.570 29.460 0.084 0.000 1.094 90 W HN -0.340 nan 8.180 nan 0.000 0.666 91 L N 0.558 121.741 121.223 -0.066 0.000 3.717 91 L HA -0.249 4.047 4.340 -0.074 0.000 0.411 91 L C 0.523 177.384 176.870 -0.015 0.000 1.233 91 L CA 0.536 55.362 54.840 -0.023 0.000 0.917 91 L CB -2.138 39.955 42.059 0.058 0.000 1.902 91 L HN 0.400 nan 8.230 nan 0.000 0.894 92 A N -0.292 122.442 122.820 -0.144 0.000 2.290 92 A HA 0.763 5.038 4.320 -0.074 0.000 0.310 92 A C -2.085 175.471 177.584 -0.046 0.000 1.202 92 A CA -1.429 50.602 52.037 -0.010 0.000 0.837 92 A CB 0.575 19.643 19.000 0.114 0.000 1.139 92 A HN 0.026 nan 8.150 nan 0.000 0.509 93 P HA 0.119 nan 4.420 nan 0.000 0.265 93 P C -0.738 176.550 177.300 -0.019 0.000 1.187 93 P CA 0.545 63.650 63.100 0.008 0.000 0.766 93 P CB 0.285 31.995 31.700 0.016 0.000 0.820 94 I N 2.415 122.991 120.570 0.011 0.000 2.330 94 I HA 0.175 4.301 4.170 -0.074 0.000 0.289 94 I C -0.098 176.009 176.117 -0.016 0.000 1.001 94 I CA -1.069 60.203 61.300 -0.046 0.000 1.193 94 I CB 1.425 39.442 38.000 0.028 0.000 1.345 94 I HN -0.036 nan 8.210 nan 0.000 0.461 95 V N 6.185 125.979 119.914 -0.199 0.000 2.356 95 V HA 0.144 4.220 4.120 -0.074 0.000 0.258 95 V C -0.598 175.442 176.094 -0.090 0.000 1.065 95 V CA -0.227 62.022 62.300 -0.085 0.000 0.935 95 V CB -0.656 31.003 31.823 -0.273 0.000 1.061 95 V HN 0.574 nan 8.190 nan 0.000 0.484 96 W N 1.777 123.186 121.300 0.182 0.000 2.706 96 W HA 0.590 5.197 4.660 -0.089 0.000 0.346 96 W C 0.279 176.886 176.519 0.147 0.000 1.071 96 W CA -1.020 56.410 57.345 0.143 0.000 1.206 96 W CB 0.951 30.435 29.460 0.040 0.000 1.413 96 W HN 0.382 nan 8.180 nan 0.000 0.542 97 E N 0.654 121.037 120.200 0.304 0.000 2.502 97 E HA 0.309 4.615 4.350 -0.074 0.000 0.261 97 E C 1.074 177.639 176.600 -0.059 0.000 0.974 97 E CA 2.199 58.608 56.400 0.014 0.000 0.936 97 E CB 0.334 30.040 29.700 0.010 0.000 0.926 97 E HN 0.661 nan 8.360 nan 0.000 0.459 98 G N 2.640 111.282 108.800 -0.262 0.000 2.279 98 G HA2 -0.356 3.559 3.960 -0.074 0.000 0.223 98 G HA3 -0.356 3.559 3.960 -0.074 0.000 0.223 98 G C 1.138 175.956 174.900 -0.137 0.000 1.015 98 G CA 0.940 45.934 45.100 -0.177 0.000 0.621 98 G HN 0.801 nan 8.290 nan 0.000 0.506 99 T N -0.772 113.749 114.554 -0.055 0.000 2.904 99 T HA 0.405 4.710 4.350 -0.074 0.000 0.267 99 T C 0.999 175.753 174.700 0.090 0.000 1.059 99 T CA 1.404 63.553 62.100 0.082 0.000 1.137 99 T CB -0.296 68.718 68.868 0.243 0.000 0.879 99 T HN 1.358 nan 8.240 nan 0.000 0.467 100 F N 0.453 120.410 119.950 0.012 0.000 2.522 100 F HA 0.682 5.163 4.527 -0.076 0.000 0.324 100 F C -0.498 175.274 175.800 -0.048 0.000 1.077 100 F CA -2.114 55.874 58.000 -0.019 0.000 0.944 100 F CB 0.896 39.885 39.000 -0.017 0.000 1.175 100 F HN -0.199 nan 8.300 nan 0.000 0.468 101 N N 3.154 121.896 118.700 0.069 0.000 2.420 101 N HA 0.112 4.807 4.740 -0.074 0.000 0.249 101 N C 0.494 176.080 175.510 0.128 0.000 1.033 101 N CA -0.200 52.842 53.050 -0.014 0.000 0.944 101 N CB 1.157 39.547 38.487 -0.160 0.000 1.113 101 N HN 0.908 nan 8.380 nan 0.000 0.502 102 I N 3.517 124.193 120.570 0.175 0.000 2.493 102 I HA -0.154 3.972 4.170 -0.074 0.000 0.254 102 I C 1.321 177.496 176.117 0.096 0.000 1.160 102 I CA 1.191 62.610 61.300 0.199 0.000 1.445 102 I CB -0.040 38.039 38.000 0.131 0.000 1.086 102 I HN 0.528 nan 8.210 nan 0.000 0.433 103 D N 0.223 120.648 120.400 0.042 0.000 2.123 103 D HA -0.122 4.474 4.640 -0.074 0.000 0.200 103 D C 2.338 178.655 176.300 0.029 0.000 0.976 103 D CA 1.445 55.469 54.000 0.040 0.000 0.831 103 D CB -0.111 40.709 40.800 0.033 0.000 0.974 103 D HN 0.365 nan 8.370 nan 0.000 0.469 104 I N 1.011 121.557 120.570 -0.040 0.000 2.127 104 I HA -0.265 3.860 4.170 -0.074 0.000 0.241 104 I C 2.558 178.698 176.117 0.038 0.000 1.075 104 I CA 0.895 62.163 61.300 -0.053 0.000 1.334 104 I CB -0.327 37.556 38.000 -0.196 0.000 1.040 104 I HN -0.054 nan 8.210 nan 0.000 0.405 105 L N 0.450 121.720 121.223 0.078 0.000 2.042 105 L HA -0.240 4.056 4.340 -0.074 0.000 0.210 105 L C 2.397 179.419 176.870 0.255 0.000 1.076 105 L CA 1.290 56.234 54.840 0.172 0.000 0.749 105 L CB -0.858 41.270 42.059 0.116 0.000 0.893 105 L HN 0.342 nan 8.230 nan 0.000 0.432 106 N N -0.204 118.610 118.700 0.190 0.000 2.104 106 N HA -0.185 4.511 4.740 -0.074 0.000 0.190 106 N C 1.784 177.449 175.510 0.259 0.000 1.024 106 N CA 1.161 54.376 53.050 0.275 0.000 0.853 106 N CB -0.190 38.429 38.487 0.219 0.000 1.008 106 N HN 0.348 nan 8.380 nan 0.000 0.424 107 E N 1.310 121.599 120.200 0.149 0.000 2.058 107 E HA -0.174 4.132 4.350 -0.074 0.000 0.194 107 E C 1.958 178.610 176.600 0.087 0.000 0.997 107 E CA 0.933 57.393 56.400 0.101 0.000 0.801 107 E CB -0.236 29.503 29.700 0.065 0.000 0.746 107 E HN 0.533 nan 8.360 nan 0.000 0.450 108 Q N -0.529 119.309 119.800 0.063 0.000 2.061 108 Q HA -0.155 4.140 4.340 -0.074 0.000 0.204 108 Q C 2.135 178.064 176.000 -0.119 0.000 0.984 108 Q CA 1.455 57.221 55.803 -0.061 0.000 0.846 108 Q CB -0.246 28.406 28.738 -0.144 0.000 0.902 108 Q HN 0.247 nan 8.270 nan 0.000 0.421 109 F N 0.002 119.971 119.950 0.032 0.000 2.293 109 F HA -0.062 4.421 4.527 -0.074 0.000 0.297 109 F C 2.425 178.297 175.800 0.120 0.000 1.089 109 F CA 0.606 58.626 58.000 0.033 0.000 1.377 109 F CB 0.075 39.003 39.000 -0.121 0.000 1.051 109 F HN -0.083 nan 8.300 nan 0.000 0.511 110 R N 0.485 121.176 120.500 0.318 0.000 2.092 110 R HA -0.026 4.270 4.340 -0.074 0.000 0.231 110 R C 2.201 178.566 176.300 0.108 0.000 1.119 110 R CA 0.913 57.133 56.100 0.199 0.000 0.970 110 R CB -1.123 29.232 30.300 0.093 0.000 0.864 110 R HN 0.326 nan 8.270 nan 0.000 0.440 111 L N 1.212 122.480 121.223 0.074 0.000 2.265 111 L HA -0.159 4.137 4.340 -0.074 0.000 0.215 111 L C 1.787 178.672 176.870 0.025 0.000 1.117 111 L CA 1.136 55.996 54.840 0.034 0.000 0.782 111 L CB -0.212 41.854 42.059 0.012 0.000 0.914 111 L HN 0.158 nan 8.230 nan 0.000 0.441 112 Q N -0.337 119.483 119.800 0.034 0.000 2.319 112 Q HA 0.062 4.358 4.340 -0.074 0.000 0.202 112 Q C -0.241 175.804 176.000 0.075 0.000 0.896 112 Q CA -0.026 55.797 55.803 0.035 0.000 0.942 112 Q CB 0.200 28.945 28.738 0.011 0.000 1.083 112 Q HN 0.473 nan 8.270 nan 0.000 0.510 113 N N 1.112 119.869 118.700 0.096 0.000 2.727 113 N HA -0.122 4.573 4.740 -0.074 0.000 0.251 113 N C -1.108 174.481 175.510 0.132 0.000 1.040 113 N CA 0.739 53.848 53.050 0.098 0.000 0.712 113 N CB -1.299 37.224 38.487 0.061 0.000 0.912 113 N HN 0.110 nan 8.380 nan 0.000 0.545 114 T N 0.733 115.408 114.554 0.201 0.000 2.870 114 T HA 0.230 4.536 4.350 -0.074 0.000 0.300 114 T C 0.678 175.490 174.700 0.186 0.000 0.989 114 T CA 0.105 62.350 62.100 0.241 0.000 1.139 114 T CB 0.719 69.804 68.868 0.362 0.000 0.920 114 T HN 0.094 nan 8.240 nan 0.000 0.537 115 T N 4.411 119.067 114.554 0.169 0.000 2.771 115 T HA 0.529 4.834 4.350 -0.074 0.000 0.281 115 T C 0.020 174.814 174.700 0.157 0.000 0.982 115 T CA -0.543 61.637 62.100 0.134 0.000 0.978 115 T CB 0.394 69.336 68.868 0.123 0.000 0.930 115 T HN 0.313 nan 8.240 nan 0.000 0.447 116 I N 2.542 123.169 120.570 0.095 0.000 2.354 116 I HA 0.528 4.653 4.170 -0.074 0.000 0.292 116 I C 0.930 177.125 176.117 0.130 0.000 0.989 116 I CA -0.362 61.003 61.300 0.108 0.000 1.188 116 I CB 1.410 39.387 38.000 -0.039 0.000 1.342 116 I HN 0.688 nan 8.210 nan 0.000 0.457 117 G N 5.645 114.542 108.800 0.163 0.000 2.377 117 G HA2 0.605 4.520 3.960 -0.074 0.000 0.299 117 G HA3 0.605 4.520 3.960 -0.074 0.000 0.299 117 G C -1.321 173.665 174.900 0.143 0.000 1.150 117 G CA -0.372 44.843 45.100 0.191 0.000 0.847 117 G HN 0.455 nan 8.290 nan 0.000 0.501 118 L N 2.250 123.546 121.223 0.122 0.000 2.343 118 L HA 0.643 4.938 4.340 -0.074 0.000 0.278 118 L C 0.443 177.391 176.870 0.130 0.000 0.996 118 L CA -0.519 54.352 54.840 0.051 0.000 0.831 118 L CB 1.890 43.882 42.059 -0.112 0.000 1.232 118 L HN 0.643 nan 8.230 nan 0.000 0.413 119 T N 2.654 117.250 114.554 0.070 0.000 2.824 119 T HA 0.839 5.145 4.350 -0.074 0.000 0.280 119 T C -0.463 174.279 174.700 0.070 0.000 0.995 119 T CA -0.582 61.595 62.100 0.128 0.000 1.009 119 T CB 1.456 70.474 68.868 0.250 0.000 0.955 119 T HN 0.597 nan 8.240 nan 0.000 0.452 120 V N 0.440 120.348 119.914 -0.009 0.000 2.760 120 V HA 0.701 4.776 4.120 -0.074 0.000 0.309 120 V C -1.142 174.921 176.094 -0.052 0.000 1.077 120 V CA -1.357 60.897 62.300 -0.077 0.000 0.910 120 V CB 1.300 32.882 31.823 -0.401 0.000 1.008 120 V HN 0.839 nan 8.190 nan 0.000 0.424 121 F N 2.198 122.164 119.950 0.028 0.000 2.408 121 F HA 0.809 5.291 4.527 -0.074 0.000 0.344 121 F C 0.674 176.455 175.800 -0.032 0.000 1.112 121 F CA -0.310 57.728 58.000 0.063 0.000 1.096 121 F CB 1.902 40.914 39.000 0.020 0.000 1.129 121 F HN 0.833 nan 8.300 nan 0.000 0.486 122 A N 5.840 128.738 122.820 0.131 0.000 2.605 122 A HA 0.738 5.014 4.320 -0.074 0.000 0.293 122 A C -0.918 176.768 177.584 0.169 0.000 1.216 122 A CA -0.327 51.786 52.037 0.126 0.000 0.742 122 A CB -0.001 19.038 19.000 0.064 0.000 1.170 122 A HN 0.700 nan 8.150 nan 0.000 0.443 123 I N 1.842 122.540 120.570 0.213 0.000 2.603 123 I HA 0.443 4.568 4.170 -0.074 0.000 0.300 123 I C 0.597 176.855 176.117 0.235 0.000 1.017 123 I CA -0.606 60.811 61.300 0.195 0.000 1.098 123 I CB 2.080 40.182 38.000 0.169 0.000 1.279 123 I HN 0.912 nan 8.210 nan 0.000 0.437 124 K N 2.799 123.294 120.400 0.159 0.000 1.824 124 K HA -0.283 3.993 4.320 -0.074 0.000 0.120 124 K C 1.238 177.906 176.600 0.114 0.000 1.268 124 K CA 1.955 58.319 56.287 0.127 0.000 0.420 124 K CB -0.815 31.765 32.500 0.133 0.000 0.586 124 K HN 0.698 nan 8.250 nan 0.000 0.907 125 K N 1.157 121.600 120.400 0.071 0.000 2.209 125 K HA -0.148 4.127 4.320 -0.074 0.000 0.204 125 K C 2.029 178.614 176.600 -0.026 0.000 1.048 125 K CA 2.134 58.399 56.287 -0.037 0.000 0.940 125 K CB -0.490 31.928 32.500 -0.136 0.000 0.729 125 K HN 0.550 nan 8.250 nan 0.000 0.451 126 Y N 2.329 122.744 120.300 0.191 0.000 2.483 126 Y HA -0.158 4.347 4.550 -0.075 0.000 0.291 126 Y C 2.435 178.498 175.900 0.271 0.000 1.143 126 Y CA 0.989 59.287 58.100 0.329 0.000 1.289 126 Y CB -0.421 38.149 38.460 0.184 0.000 0.983 126 Y HN 0.021 nan 8.280 nan 0.000 0.556 127 V N -2.300 117.753 119.914 0.232 0.000 2.594 127 V HA -0.228 3.847 4.120 -0.074 0.000 0.253 127 V C 2.223 178.362 176.094 0.075 0.000 1.069 127 V CA 1.514 63.893 62.300 0.132 0.000 1.082 127 V CB -1.257 30.611 31.823 0.075 0.000 0.680 127 V HN 0.289 nan 8.190 nan 0.000 0.469 128 A N -0.169 122.644 122.820 -0.013 0.000 2.076 128 A HA -0.020 4.255 4.320 -0.074 0.000 0.220 128 A C 1.842 179.320 177.584 -0.177 0.000 1.160 128 A CA 1.924 53.862 52.037 -0.164 0.000 0.653 128 A CB -0.895 17.892 19.000 -0.355 0.000 0.801 128 A HN 0.650 nan 8.150 nan 0.000 0.455 129 F N -0.920 119.054 119.950 0.041 0.000 2.754 129 F HA 0.190 4.674 4.527 -0.072 0.000 0.297 129 F C 1.755 177.619 175.800 0.106 0.000 1.122 129 F CA 0.080 58.125 58.000 0.074 0.000 1.400 129 F CB -0.125 38.938 39.000 0.105 0.000 1.117 129 F HN 0.083 nan 8.300 nan 0.000 0.587 130 L N 0.289 121.647 121.223 0.225 0.000 2.042 130 L HA -0.266 4.030 4.340 -0.074 0.000 0.210 130 L C 2.595 179.571 176.870 0.177 0.000 1.076 130 L CA 1.546 56.491 54.840 0.174 0.000 0.749 130 L CB -0.546 41.558 42.059 0.074 0.000 0.893 130 L HN 0.087 nan 8.230 nan 0.000 0.432 131 K N 0.249 120.713 120.400 0.107 0.000 2.001 131 K HA -0.277 3.999 4.320 -0.074 0.000 0.214 131 K C 2.152 178.815 176.600 0.104 0.000 1.050 131 K CA 1.975 58.305 56.287 0.071 0.000 0.934 131 K CB -0.275 32.244 32.500 0.032 0.000 0.718 131 K HN 0.073 nan 8.250 nan 0.000 0.443 132 L N 0.630 121.938 121.223 0.142 0.000 2.017 132 L HA -0.098 4.197 4.340 -0.074 0.000 0.208 132 L C 2.093 179.087 176.870 0.207 0.000 1.073 132 L CA 1.561 56.495 54.840 0.156 0.000 0.745 132 L CB -0.725 41.432 42.059 0.164 0.000 0.894 132 L HN 0.303 nan 8.230 nan 0.000 0.432 133 F N -0.157 119.882 119.950 0.148 0.000 2.043 133 F HA -0.312 4.170 4.527 -0.076 0.000 0.297 133 F C 2.079 177.969 175.800 0.150 0.000 1.118 133 F CA 2.326 60.442 58.000 0.193 0.000 1.202 133 F CB -0.394 38.699 39.000 0.155 0.000 0.965 133 F HN 0.061 nan 8.300 nan 0.000 0.482 134 L N -0.144 121.166 121.223 0.145 0.000 2.056 134 L HA -0.181 4.114 4.340 -0.074 0.000 0.207 134 L C 2.424 179.203 176.870 -0.152 0.000 1.078 134 L CA 1.641 56.387 54.840 -0.156 0.000 0.749 134 L CB -0.891 41.041 42.059 -0.212 0.000 0.901 134 L HN 0.183 nan 8.230 nan 0.000 0.433 135 E N -0.112 120.061 120.200 -0.045 0.000 2.058 135 E HA -0.232 4.074 4.350 -0.074 0.000 0.194 135 E C 2.195 178.786 176.600 -0.014 0.000 0.997 135 E CA 2.047 58.432 56.400 -0.025 0.000 0.801 135 E CB -0.154 29.554 29.700 0.013 0.000 0.746 135 E HN 0.613 nan 8.360 nan 0.000 0.450 136 T N -1.002 113.578 114.554 0.044 0.000 2.904 136 T HA 0.016 4.321 4.350 -0.074 0.000 0.267 136 T C 2.073 176.783 174.700 0.017 0.000 1.059 136 T CA 0.902 63.088 62.100 0.143 0.000 1.137 136 T CB -0.143 68.910 68.868 0.309 0.000 0.879 136 T HN 0.148 nan 8.240 nan 0.000 0.467 137 A N 1.944 124.635 122.820 -0.215 0.000 1.933 137 A HA -0.093 4.182 4.320 -0.074 0.000 0.218 137 A C 2.442 179.887 177.584 -0.231 0.000 1.175 137 A CA 1.412 53.068 52.037 -0.635 0.000 0.628 137 A CB -0.574 18.079 19.000 -0.578 0.000 0.814 137 A HN 0.448 nan 8.150 nan 0.000 0.444 138 E N 0.260 120.402 120.200 -0.096 0.000 2.118 138 E HA -0.179 4.127 4.350 -0.074 0.000 0.195 138 E C 1.861 178.389 176.600 -0.121 0.000 0.992 138 E CA 1.372 57.746 56.400 -0.043 0.000 0.804 138 E CB -0.235 29.447 29.700 -0.030 0.000 0.741 138 E HN 0.695 nan 8.360 nan 0.000 0.458 139 K N -0.709 119.571 120.400 -0.200 0.000 2.228 139 K HA -0.033 4.243 4.320 -0.074 0.000 0.202 139 K C 1.642 177.924 176.600 -0.530 0.000 1.051 139 K CA 0.802 56.853 56.287 -0.393 0.000 0.960 139 K CB 0.192 32.378 32.500 -0.524 0.000 0.743 139 K HN 0.183 nan 8.250 nan 0.000 0.458 140 H N -2.284 116.727 119.070 -0.098 0.000 3.400 140 H HA 0.111 4.623 4.556 -0.073 0.000 0.251 140 H C -0.604 174.584 175.328 -0.233 0.000 1.040 140 H CA -0.269 55.722 56.048 -0.096 0.000 1.175 140 H CB 0.458 30.247 29.762 0.044 0.000 1.487 140 H HN -0.020 nan 8.280 nan 0.000 0.505 141 F N 3.333 122.999 119.950 -0.474 0.000 2.371 141 F HA 0.291 4.773 4.527 -0.075 0.000 0.363 141 F C 0.616 176.212 175.800 -0.341 0.000 1.122 141 F CA -0.706 56.956 58.000 -0.563 0.000 1.129 141 F CB 0.466 38.886 39.000 -0.967 0.000 1.173 141 F HN -0.058 nan 8.300 nan 0.000 0.489 142 M N 4.888 123.999 119.600 -0.815 0.000 2.503 142 M HA -0.180 4.256 4.480 -0.074 0.000 0.199 142 M C -0.530 175.640 176.300 -0.216 0.000 0.466 142 M CA 0.353 55.272 55.300 -0.635 0.000 0.510 142 M CB -2.899 29.148 32.600 -0.921 0.000 1.858 142 M HN 0.179 nan 8.290 nan 0.000 0.799 143 V N 0.386 120.206 119.914 -0.157 0.000 2.540 143 V HA 0.369 4.445 4.120 -0.074 0.000 0.297 143 V C 1.711 177.753 176.094 -0.087 0.000 1.024 143 V CA 1.460 63.705 62.300 -0.091 0.000 1.105 143 V CB 0.581 32.361 31.823 -0.071 0.000 0.938 143 V HN 0.948 nan 8.190 nan 0.000 0.482 144 G N 3.699 112.408 108.800 -0.150 0.000 2.213 144 G HA2 -0.181 3.734 3.960 -0.074 0.000 0.226 144 G HA3 -0.181 3.734 3.960 -0.074 0.000 0.226 144 G C -0.057 174.563 174.900 -0.466 0.000 0.992 144 G CA 0.133 45.062 45.100 -0.285 0.000 0.632 144 G HN 0.798 nan 8.290 nan 0.000 0.511 145 H N -0.028 118.977 119.070 -0.108 0.000 2.595 145 H HA 0.746 5.258 4.556 -0.074 0.000 0.346 145 H C 0.615 175.882 175.328 -0.102 0.000 1.181 145 H CA -0.742 55.246 56.048 -0.101 0.000 1.242 145 H CB 0.734 30.401 29.762 -0.158 0.000 1.652 145 H HN 0.198 nan 8.280 nan 0.000 0.548 146 R N 0.892 121.420 120.500 0.046 0.000 2.389 146 R HA 0.383 4.678 4.340 -0.074 0.000 0.295 146 R C -1.036 175.248 176.300 -0.026 0.000 1.075 146 R CA -0.316 55.782 56.100 -0.002 0.000 1.005 146 R CB 0.622 30.936 30.300 0.023 0.000 0.987 146 R HN 0.198 nan 8.270 nan 0.000 0.452 147 V N 2.887 122.747 119.914 -0.091 0.000 2.638 147 V HA 0.197 4.272 4.120 -0.074 0.000 0.306 147 V C -0.889 175.082 176.094 -0.204 0.000 1.052 147 V CA -0.766 61.438 62.300 -0.159 0.000 0.885 147 V CB 1.805 33.464 31.823 -0.275 0.000 0.999 147 V HN 0.781 nan 8.190 nan 0.000 0.424 148 H N 3.724 122.628 119.070 -0.276 0.000 2.638 148 H HA 0.538 5.049 4.556 -0.074 0.000 0.317 148 H C -1.279 173.747 175.328 -0.505 0.000 1.006 148 H CA -0.586 55.232 56.048 -0.384 0.000 1.222 148 H CB 0.876 30.441 29.762 -0.329 0.000 1.419 148 H HN 0.630 nan 8.280 nan 0.000 0.489 149 Y N 3.922 124.178 120.300 -0.073 0.000 2.335 149 Y HA 0.102 4.607 4.550 -0.075 0.000 0.331 149 Y C -0.598 175.119 175.900 -0.305 0.000 1.094 149 Y CA -0.212 57.826 58.100 -0.102 0.000 1.253 149 Y CB 0.511 38.949 38.460 -0.035 0.000 1.203 149 Y HN 0.567 nan 8.280 nan 0.000 0.508 150 Y N 1.725 122.047 120.300 0.037 0.000 2.345 150 Y HA 0.469 4.974 4.550 -0.075 0.000 0.331 150 Y C -0.621 174.964 175.900 -0.526 0.000 0.959 150 Y CA -1.129 56.808 58.100 -0.272 0.000 1.204 150 Y CB 1.137 39.397 38.460 -0.332 0.000 1.135 150 Y HN 0.239 nan 8.280 nan 0.000 0.477 151 V N 5.220 124.916 119.914 -0.362 0.000 2.364 151 V HA 0.276 4.351 4.120 -0.074 0.000 0.272 151 V C -0.497 175.274 176.094 -0.537 0.000 1.036 151 V CA -0.822 61.251 62.300 -0.378 0.000 0.880 151 V CB 0.084 31.803 31.823 -0.174 0.000 0.991 151 V HN 0.518 nan 8.190 nan 0.000 0.460 152 F N 3.257 123.012 119.950 -0.325 0.000 2.391 152 F HA 0.594 5.077 4.527 -0.075 0.000 0.359 152 F C 0.607 176.276 175.800 -0.218 0.000 1.122 152 F CA -0.117 57.629 58.000 -0.423 0.000 1.120 152 F CB 1.626 39.947 39.000 -1.132 0.000 1.142 152 F HN 0.447 nan 8.300 nan 0.000 0.483 153 T N 1.294 115.882 114.554 0.057 0.000 2.916 153 T HA 0.171 4.477 4.350 -0.074 0.000 0.305 153 T C 0.217 174.966 174.700 0.083 0.000 1.119 153 T CA -0.771 61.373 62.100 0.073 0.000 1.008 153 T CB 1.135 70.024 68.868 0.035 0.000 1.129 153 T HN 0.634 nan 8.240 nan 0.000 0.480 154 D N 2.300 122.755 120.400 0.090 0.000 2.355 154 D HA 0.022 4.618 4.640 -0.074 0.000 0.218 154 D C 0.444 176.776 176.300 0.053 0.000 1.004 154 D CA 0.494 54.538 54.000 0.073 0.000 0.880 154 D CB 0.245 41.092 40.800 0.077 0.000 0.911 154 D HN 0.553 nan 8.370 nan 0.000 0.528 155 Q N 0.155 119.984 119.800 0.049 0.000 2.943 155 Q HA 0.245 4.540 4.340 -0.074 0.000 0.327 155 Q C -2.080 173.934 176.000 0.024 0.000 0.937 155 Q CA -1.577 54.246 55.803 0.035 0.000 0.914 155 Q CB 1.965 30.724 28.738 0.036 0.000 1.339 155 Q HN 0.011 nan 8.270 nan 0.000 0.417 156 P HA -0.227 nan 4.420 nan 0.000 0.217 156 P C 0.895 178.198 177.300 0.005 0.000 1.148 156 P CA 1.264 64.370 63.100 0.010 0.000 0.828 156 P CB 0.341 32.047 31.700 0.011 0.000 0.783 157 A N -0.526 122.298 122.820 0.007 0.000 2.119 157 A HA 0.215 4.490 4.320 -0.074 0.000 0.216 157 A C 2.079 179.664 177.584 0.001 0.000 1.152 157 A CA 1.179 53.218 52.037 0.003 0.000 0.708 157 A CB -1.021 17.981 19.000 0.004 0.000 0.805 157 A HN 0.198 nan 8.150 nan 0.000 0.460 158 A N -0.426 122.397 122.820 0.005 0.000 2.251 158 A HA 0.437 4.713 4.320 -0.074 0.000 0.209 158 A C 0.604 178.190 177.584 0.002 0.000 1.187 158 A CA -0.023 52.016 52.037 0.003 0.000 0.823 158 A CB -0.349 18.656 19.000 0.008 0.000 0.846 158 A HN 0.190 nan 8.150 nan 0.000 0.486 159 V N 3.554 123.467 119.914 -0.001 0.000 2.479 159 V HA 0.139 4.215 4.120 -0.074 0.000 0.281 159 V C -1.723 174.364 176.094 -0.011 0.000 1.031 159 V CA -1.246 61.049 62.300 -0.008 0.000 1.038 159 V CB 0.278 32.090 31.823 -0.018 0.000 0.981 159 V HN 0.429 nan 8.190 nan 0.000 0.478 160 P HA 0.152 nan 4.420 nan 0.000 0.271 160 P C -0.516 176.771 177.300 -0.022 0.000 1.218 160 P CA -0.706 62.386 63.100 -0.013 0.000 0.780 160 P CB 0.655 32.351 31.700 -0.007 0.000 0.901 161 R N 2.590 123.078 120.500 -0.020 0.000 2.272 161 R HA 0.283 4.578 4.340 -0.074 0.000 0.334 161 R C -1.058 175.226 176.300 -0.027 0.000 1.117 161 R CA -0.322 55.764 56.100 -0.023 0.000 0.966 161 R CB -1.256 29.034 30.300 -0.017 0.000 1.049 161 R HN 0.214 nan 8.270 nan 0.000 0.477 162 V N 4.533 124.423 119.914 -0.040 0.000 2.483 162 V HA 0.329 4.405 4.120 -0.074 0.000 0.295 162 V C 0.101 176.172 176.094 -0.039 0.000 1.035 162 V CA -0.683 61.590 62.300 -0.045 0.000 0.896 162 V CB 2.005 33.782 31.823 -0.077 0.000 0.986 162 V HN 0.769 nan 8.190 nan 0.000 0.447 163 T N 6.841 121.378 114.554 -0.029 0.000 2.834 163 T HA 0.428 4.734 4.350 -0.074 0.000 0.298 163 T C -0.119 174.571 174.700 -0.016 0.000 0.966 163 T CA -0.004 62.083 62.100 -0.021 0.000 1.141 163 T CB 0.024 68.881 68.868 -0.018 0.000 0.905 163 T HN 0.326 nan 8.240 nan 0.000 0.535 164 L N 2.589 123.809 121.223 -0.004 0.000 2.322 164 L HA 0.564 4.860 4.340 -0.074 0.000 0.279 164 L C 1.333 178.206 176.870 0.005 0.000 1.036 164 L CA -1.143 53.710 54.840 0.021 0.000 0.807 164 L CB 0.992 43.081 42.059 0.050 0.000 1.226 164 L HN 0.727 nan 8.230 nan 0.000 0.433 165 G N 0.520 109.323 108.800 0.004 0.000 2.690 165 G HA2 0.089 4.004 3.960 -0.074 0.000 0.239 165 G HA3 0.089 4.004 3.960 -0.074 0.000 0.239 165 G C 0.115 175.003 174.900 -0.021 0.000 1.233 165 G CA -0.235 44.856 45.100 -0.015 0.000 0.847 165 G HN 0.552 nan 8.290 nan 0.000 0.588 166 T N -0.741 113.795 114.554 -0.030 0.000 2.946 166 T HA 0.385 4.690 4.350 -0.074 0.000 0.311 166 T C 1.649 176.322 174.700 -0.044 0.000 1.063 166 T CA 1.774 63.853 62.100 -0.035 0.000 1.139 166 T CB -0.057 68.791 68.868 -0.034 0.000 0.994 166 T HN 2.073 nan 8.240 nan 0.000 0.547 167 G N 3.950 112.722 108.800 -0.047 0.000 2.148 167 G HA2 -0.225 3.691 3.960 -0.074 0.000 0.254 167 G HA3 -0.225 3.691 3.960 -0.074 0.000 0.254 167 G C 0.083 174.940 174.900 -0.072 0.000 0.981 167 G CA 0.329 45.396 45.100 -0.054 0.000 0.670 167 G HN 0.850 nan 8.290 nan 0.000 0.528 168 R N 0.179 120.637 120.500 -0.070 0.000 2.534 168 R HA 0.614 4.909 4.340 -0.074 0.000 0.301 168 R C 0.062 176.311 176.300 -0.085 0.000 0.961 168 R CA -0.607 55.444 56.100 -0.081 0.000 0.871 168 R CB 1.491 31.780 30.300 -0.018 0.000 1.170 168 R HN 0.589 nan 8.270 nan 0.000 0.446 169 Q N 2.602 122.302 119.800 -0.167 0.000 2.456 169 Q HA 0.618 4.913 4.340 -0.074 0.000 0.283 169 Q C -1.595 174.323 176.000 -0.135 0.000 1.084 169 Q CA -1.069 54.602 55.803 -0.220 0.000 0.801 169 Q CB 2.437 30.919 28.738 -0.427 0.000 1.434 169 Q HN 0.510 nan 8.270 nan 0.000 0.419 170 L N 1.180 122.366 121.223 -0.061 0.000 2.381 170 L HA 0.624 4.919 4.340 -0.074 0.000 0.274 170 L C -1.426 175.451 176.870 0.011 0.000 0.988 170 L CA -0.312 54.560 54.840 0.053 0.000 0.824 170 L CB 2.429 44.526 42.059 0.065 0.000 1.263 170 L HN 0.835 nan 8.230 nan 0.000 0.410 171 S N 3.360 119.088 115.700 0.045 0.000 2.472 171 S HA 0.607 5.032 4.470 -0.074 0.000 0.303 171 S C -0.661 173.924 174.600 -0.024 0.000 1.099 171 S CA -0.598 57.635 58.200 0.055 0.000 1.077 171 S CB 1.909 65.207 63.200 0.165 0.000 1.031 171 S HN 0.369 nan 8.310 nan 0.000 0.487 172 V N 4.572 124.472 119.914 -0.023 0.000 2.370 172 V HA 0.419 4.494 4.120 -0.074 0.000 0.279 172 V C -0.766 175.304 176.094 -0.040 0.000 1.029 172 V CA -0.648 61.618 62.300 -0.057 0.000 0.870 172 V CB 0.922 32.726 31.823 -0.032 0.000 0.984 172 V HN 0.625 nan 8.190 nan 0.000 0.451 173 L N 4.305 125.483 121.223 -0.074 0.000 2.333 173 L HA 0.543 4.839 4.340 -0.074 0.000 0.280 173 L C 0.042 176.959 176.870 0.078 0.000 1.004 173 L CA -0.355 54.501 54.840 0.027 0.000 0.820 173 L CB 1.618 43.741 42.059 0.107 0.000 1.247 173 L HN 0.740 nan 8.230 nan 0.000 0.416 174 E N 2.362 122.605 120.200 0.071 0.000 2.229 174 E HA 0.434 4.739 4.350 -0.074 0.000 0.283 174 E C -0.222 176.432 176.600 0.089 0.000 1.030 174 E CA -0.519 55.922 56.400 0.067 0.000 0.836 174 E CB 1.642 31.368 29.700 0.043 0.000 1.068 174 E HN 0.460 nan 8.360 nan 0.000 0.401 197 E N 1.156 121.268 120.200 -0.146 0.000 2.390 197 E HA 0.231 4.537 4.350 -0.074 0.000 0.261 197 E C 0.635 177.123 176.600 -0.187 0.000 1.076 197 E CA -0.130 56.134 56.400 -0.226 0.000 0.905 197 E CB 1.073 30.551 29.700 -0.369 0.000 0.984 197 E HN 0.359 nan 8.360 nan 0.000 0.427 198 R N 1.411 121.839 120.500 -0.121 0.000 2.237 198 R HA -0.098 4.197 4.340 -0.074 0.000 0.219 198 R C 2.033 178.293 176.300 -0.067 0.000 1.080 198 R CA 0.764 56.829 56.100 -0.059 0.000 0.995 198 R CB -0.717 29.558 30.300 -0.042 0.000 0.875 198 R HN 0.539 nan 8.270 nan 0.000 0.462 199 R N 0.128 120.531 120.500 -0.162 0.000 2.127 199 R HA -0.102 4.193 4.340 -0.074 0.000 0.238 199 R C 1.393 177.643 176.300 -0.085 0.000 1.134 199 R CA 1.365 57.370 56.100 -0.158 0.000 0.975 199 R CB -0.387 29.753 30.300 -0.267 0.000 0.865 199 R HN 0.282 nan 8.270 nan 0.000 0.447 200 F N 0.440 120.319 119.950 -0.119 0.000 2.325 200 F HA -0.103 4.380 4.527 -0.073 0.000 0.299 200 F C 2.067 177.832 175.800 -0.059 0.000 1.090 200 F CA 0.207 58.122 58.000 -0.141 0.000 1.392 200 F CB 0.062 38.952 39.000 -0.183 0.000 1.053 200 F HN 0.024 nan 8.300 nan 0.000 0.521 201 L N -0.271 121.035 121.223 0.139 0.000 2.023 201 L HA -0.209 4.086 4.340 -0.074 0.000 0.205 201 L C 2.663 179.571 176.870 0.063 0.000 1.073 201 L CA 1.629 56.513 54.840 0.074 0.000 0.745 201 L CB -0.617 41.466 42.059 0.040 0.000 0.900 201 L HN 0.106 nan 8.230 nan 0.000 0.435 202 S N -1.409 114.327 115.700 0.061 0.000 2.474 202 S HA -0.092 4.334 4.470 -0.074 0.000 0.235 202 S C 1.516 176.171 174.600 0.092 0.000 0.997 202 S CA 0.809 59.045 58.200 0.060 0.000 0.949 202 S CB -0.206 63.021 63.200 0.045 0.000 0.766 202 S HN 0.491 nan 8.310 nan 0.000 0.517 203 E N 0.658 120.938 120.200 0.134 0.000 2.206 203 E HA 0.190 4.496 4.350 -0.074 0.000 0.195 203 E C 0.568 177.285 176.600 0.196 0.000 0.935 203 E CA 0.601 57.116 56.400 0.192 0.000 0.875 203 E CB 0.841 30.706 29.700 0.275 0.000 0.841 203 E HN 0.557 nan 8.360 nan 0.000 0.477 204 V N -0.950 119.067 119.914 0.171 0.000 3.001 204 V HA 0.329 4.405 4.120 -0.074 0.000 0.314 204 V C 0.049 176.176 176.094 0.055 0.000 1.099 204 V CA -0.813 61.571 62.300 0.140 0.000 0.989 204 V CB 2.176 34.102 31.823 0.172 0.000 1.040 204 V HN -0.159 nan 8.190 nan 0.000 0.434 205 D N 0.246 120.667 120.400 0.036 0.000 2.183 205 D HA 0.120 4.715 4.640 -0.074 0.000 0.205 205 D C -0.303 175.775 176.300 -0.370 0.000 0.962 205 D CA 1.893 55.807 54.000 -0.144 0.000 0.849 205 D CB 0.189 40.944 40.800 -0.076 0.000 0.978 205 D HN 0.672 nan 8.370 nan 0.000 0.488 206 Y N -0.441 119.888 120.300 0.049 0.000 2.512 206 Y HA 0.490 4.995 4.550 -0.074 0.000 0.348 206 Y C -0.176 175.724 175.900 -0.000 0.000 0.990 206 Y CA -0.838 57.286 58.100 0.040 0.000 1.033 206 Y CB 2.177 40.674 38.460 0.063 0.000 1.259 206 Y HN -0.328 nan 8.280 nan 0.000 0.461 207 L N 2.978 124.273 121.223 0.120 0.000 2.346 207 L HA 0.752 5.047 4.340 -0.074 0.000 0.276 207 L C -1.261 175.618 176.870 0.014 0.000 1.006 207 L CA -1.097 53.721 54.840 -0.038 0.000 0.817 207 L CB 1.889 43.806 42.059 -0.236 0.000 1.272 207 L HN 0.364 nan 8.230 nan 0.000 0.421 208 V N 1.824 121.749 119.914 0.017 0.000 2.444 208 V HA 0.344 4.420 4.120 -0.074 0.000 0.294 208 V C -0.648 175.343 176.094 -0.172 0.000 1.022 208 V CA -0.593 61.733 62.300 0.043 0.000 0.850 208 V CB 1.768 33.754 31.823 0.271 0.000 0.992 208 V HN 0.818 nan 8.190 nan 0.000 0.426 209 C N 5.778 124.835 119.300 -0.406 0.000 2.291 209 C HA 0.803 5.219 4.460 -0.074 0.000 0.322 209 C C 0.274 175.008 174.990 -0.426 0.000 1.205 209 C CA -0.784 57.926 59.018 -0.514 0.000 1.495 209 C CB 0.066 27.224 27.740 -0.970 0.000 2.127 209 C HN 0.789 nan 8.230 nan 0.000 0.452 210 V N -0.095 119.698 119.914 -0.201 0.000 3.158 210 V HA 0.745 4.820 4.120 -0.074 0.000 0.311 210 V C -1.084 175.000 176.094 -0.016 0.000 1.181 210 V CA -0.553 61.691 62.300 -0.093 0.000 1.054 210 V CB 1.841 33.589 31.823 -0.126 0.000 1.085 210 V HN 0.545 nan 8.190 nan 0.000 0.446 211 D N 0.189 120.599 120.400 0.016 0.000 2.253 211 D HA 0.423 5.018 4.640 -0.074 0.000 0.249 211 D C 0.663 176.842 176.300 -0.202 0.000 1.049 211 D CA -0.175 53.767 54.000 -0.096 0.000 0.929 211 D CB 2.197 42.918 40.800 -0.130 0.000 1.176 211 D HN 0.445 nan 8.370 nan 0.000 0.437 212 V N 1.100 120.817 119.914 -0.329 0.000 2.719 212 V HA -0.129 3.946 4.120 -0.074 0.000 0.252 212 V C 0.426 176.407 176.094 -0.189 0.000 1.065 212 V CA 1.140 63.175 62.300 -0.441 0.000 1.086 212 V CB -0.281 31.377 31.823 -0.275 0.000 0.700 212 V HN 0.518 nan 8.190 nan 0.000 0.467 213 D N 0.851 121.038 120.400 -0.355 0.000 2.994 213 D HA 0.183 4.779 4.640 -0.074 0.000 0.240 213 D C 0.030 176.100 176.300 -0.383 0.000 1.195 213 D CA 0.120 53.691 54.000 -0.716 0.000 0.957 213 D CB 0.075 40.191 40.800 -1.141 0.000 1.105 213 D HN 0.284 nan 8.370 nan 0.000 0.477 214 M N 0.552 120.049 119.600 -0.172 0.000 2.683 214 M HA 0.380 4.815 4.480 -0.074 0.000 0.274 214 M C -0.648 175.572 176.300 -0.134 0.000 1.272 214 M CA -0.538 54.543 55.300 -0.365 0.000 0.833 214 M CB 2.543 34.582 32.600 -0.934 0.000 1.708 214 M HN 0.244 nan 8.290 nan 0.000 0.463 215 E N 0.385 120.407 120.200 -0.296 0.000 2.356 215 E HA 0.655 4.960 4.350 -0.074 0.000 0.275 215 E C -1.854 174.710 176.600 -0.061 0.000 0.904 215 E CA -0.647 55.730 56.400 -0.038 0.000 0.757 215 E CB 1.955 31.692 29.700 0.061 0.000 1.232 215 E HN 0.337 nan 8.360 nan 0.000 0.442 216 F N 1.413 121.470 119.950 0.179 0.000 2.410 216 F HA 0.393 4.877 4.527 -0.072 0.000 0.348 216 F C 1.500 177.304 175.800 0.005 0.000 1.106 216 F CA -0.352 57.766 58.000 0.196 0.000 1.163 216 F CB 1.199 40.320 39.000 0.201 0.000 1.129 216 F HN 0.460 nan 8.300 nan 0.000 0.516 217 R N 0.280 120.743 120.500 -0.062 0.000 2.419 217 R HA 0.176 4.471 4.340 -0.074 0.000 0.235 217 R C -0.495 175.442 176.300 -0.606 0.000 0.899 217 R CA -0.007 55.940 56.100 -0.256 0.000 1.048 217 R CB 0.570 30.790 30.300 -0.134 0.000 1.182 217 R HN 0.545 nan 8.270 nan 0.000 0.544 218 D N -0.864 119.173 120.400 -0.605 0.000 2.677 218 D HA 0.039 4.635 4.640 -0.074 0.000 0.298 218 D C -1.400 174.870 176.300 -0.050 0.000 1.250 218 D CA -0.832 52.941 54.000 -0.379 0.000 0.888 218 D CB 1.119 41.844 40.800 -0.125 0.000 1.397 218 D HN -0.020 nan 8.370 nan 0.000 0.461 219 H N -0.128 118.995 119.070 0.088 0.000 3.167 219 H HA 0.306 4.817 4.556 -0.075 0.000 0.306 219 H C -0.892 174.528 175.328 0.153 0.000 0.965 219 H CA 0.729 56.878 56.048 0.168 0.000 1.408 219 H CB 0.243 30.098 29.762 0.154 0.000 1.406 219 H HN -0.086 nan 8.280 nan 0.000 0.576 220 V N 6.226 125.984 119.914 -0.261 0.000 2.409 220 V HA 0.533 4.609 4.120 -0.074 0.000 0.290 220 V C 0.675 176.450 176.094 -0.532 0.000 1.017 220 V CA 0.205 62.468 62.300 -0.062 0.000 0.841 220 V CB 1.229 33.322 31.823 0.450 0.000 1.003 220 V HN 1.054 nan 8.190 nan 0.000 0.426 221 G N 2.141 110.572 108.800 -0.615 0.000 3.135 221 G HA2 0.513 4.428 3.960 -0.074 0.000 0.278 221 G HA3 0.513 4.428 3.960 -0.074 0.000 0.278 221 G C 0.878 175.422 174.900 -0.594 0.000 1.302 221 G CA 0.218 44.933 45.100 -0.641 0.000 0.880 221 G HN 0.833 nan 8.290 nan 0.000 0.574 222 V N -0.426 119.088 119.914 -0.666 0.000 2.867 222 V HA -0.074 4.001 4.120 -0.074 0.000 0.260 222 V C 2.329 177.874 176.094 -0.915 0.000 1.099 222 V CA 2.441 64.126 62.300 -1.025 0.000 1.122 222 V CB -0.681 30.346 31.823 -1.327 0.000 0.708 222 V HN 0.760 nan 8.190 nan 0.000 0.490 223 E N 2.927 122.716 120.200 -0.686 0.000 2.219 223 E HA -0.289 4.016 4.350 -0.074 0.000 0.198 223 E C 2.019 178.204 176.600 -0.692 0.000 0.998 223 E CA 2.411 58.367 56.400 -0.740 0.000 0.818 223 E CB -0.829 28.041 29.700 -1.384 0.000 0.741 223 E HN 0.898 nan 8.360 nan 0.000 0.477 224 I N -1.544 118.563 120.570 -0.772 0.000 3.059 224 I HA 0.123 4.248 4.170 -0.074 0.000 0.270 224 I C 0.975 176.589 176.117 -0.840 0.000 1.238 224 I CA -0.140 60.599 61.300 -0.934 0.000 1.478 224 I CB -0.088 37.242 38.000 -1.117 0.000 1.097 224 I HN -0.148 nan 8.210 nan 0.000 0.455 225 L N 1.962 122.735 121.223 -0.751 0.000 2.380 225 L HA 0.436 4.731 4.340 -0.074 0.000 0.273 225 L C 0.191 176.885 176.870 -0.293 0.000 1.138 225 L CA 0.276 54.682 54.840 -0.723 0.000 0.832 225 L CB 1.045 42.308 42.059 -1.327 0.000 1.124 225 L HN 0.246 nan 8.230 nan 0.000 0.454 226 T N 2.104 116.662 114.554 0.007 0.000 2.774 226 T HA 0.214 4.520 4.350 -0.074 0.000 0.325 226 T C -2.366 172.585 174.700 0.418 0.000 1.753 226 T CA -0.682 61.568 62.100 0.249 0.000 1.024 226 T CB 1.517 70.480 68.868 0.158 0.000 1.628 226 T HN 0.191 nan 8.240 nan 0.000 0.497 227 P HA 0.101 nan 4.420 nan 0.000 0.216 227 P C -0.279 177.151 177.300 0.218 0.000 1.150 227 P CA 0.801 64.050 63.100 0.249 0.000 0.843 227 P CB 0.171 31.972 31.700 0.167 0.000 0.787 228 L N -1.391 119.966 121.223 0.222 0.000 2.614 228 L HA 0.473 4.768 4.340 -0.074 0.000 0.264 228 L C -1.555 175.439 176.870 0.206 0.000 0.940 228 L CA -1.117 53.812 54.840 0.149 0.000 0.903 228 L CB 0.868 42.992 42.059 0.109 0.000 1.306 228 L HN -0.147 nan 8.230 nan 0.000 0.410 229 F N 2.445 122.437 119.950 0.069 0.000 2.599 229 F HA 1.032 5.513 4.527 -0.077 0.000 0.311 229 F C -0.101 175.704 175.800 0.008 0.000 1.076 229 F CA -0.500 57.509 58.000 0.015 0.000 0.937 229 F CB 1.697 40.663 39.000 -0.056 0.000 1.282 229 F HN 0.621 nan 8.300 nan 0.000 0.460 230 G N 0.265 109.163 108.800 0.163 0.000 2.658 230 G HA2 0.602 4.518 3.960 -0.074 0.000 0.292 230 G HA3 0.602 4.518 3.960 -0.074 0.000 0.292 230 G C -1.809 173.266 174.900 0.292 0.000 1.320 230 G CA -1.100 44.068 45.100 0.113 0.000 0.933 230 G HN 0.760 nan 8.290 nan 0.000 0.476 231 T N 1.169 115.895 114.554 0.286 0.000 2.823 231 T HA 0.429 4.735 4.350 -0.074 0.000 0.279 231 T C 0.350 175.173 174.700 0.205 0.000 0.998 231 T CA -0.342 61.837 62.100 0.131 0.000 0.994 231 T CB 1.290 70.167 68.868 0.015 0.000 0.960 231 T HN 0.330 nan 8.240 nan 0.000 0.448 232 L N 3.325 124.584 121.223 0.060 0.000 2.534 232 L HA 0.142 4.438 4.340 -0.074 0.000 0.271 232 L C 0.964 177.968 176.870 0.224 0.000 1.178 232 L CA -0.344 54.538 54.840 0.071 0.000 0.907 232 L CB -0.157 41.897 42.059 -0.009 0.000 1.164 232 L HN 0.720 nan 8.230 nan 0.000 0.482 233 H N 6.343 125.536 119.070 0.206 0.000 3.070 233 H HA -0.002 4.513 4.556 -0.069 0.000 0.313 233 H C -1.353 174.197 175.328 0.369 0.000 0.997 233 H CA -1.010 55.219 56.048 0.302 0.000 1.438 233 H CB 1.048 31.081 29.762 0.452 0.000 1.455 233 H HN 0.372 nan 8.280 nan 0.000 0.575 234 P HA -0.124 nan 4.420 nan 0.000 0.220 234 P C 0.819 178.383 177.300 0.441 0.000 1.148 234 P CA 1.019 64.380 63.100 0.434 0.000 0.803 234 P CB 0.397 32.075 31.700 -0.038 0.000 0.782 235 S N -1.567 114.400 115.700 0.444 0.000 2.527 235 S HA 0.118 4.544 4.470 -0.074 0.000 0.222 235 S C 0.874 175.207 174.600 -0.445 0.000 0.985 235 S CA 0.540 58.680 58.200 -0.100 0.000 0.921 235 S CB -0.539 62.484 63.200 -0.295 0.000 0.772 235 S HN 0.152 nan 8.310 nan 0.000 0.529 236 F N -0.425 119.608 119.950 0.139 0.000 2.781 236 F HA 0.254 4.739 4.527 -0.070 0.000 0.322 236 F C 1.283 177.219 175.800 0.227 0.000 1.108 236 F CA -1.166 56.884 58.000 0.083 0.000 1.179 236 F CB -0.194 38.779 39.000 -0.045 0.000 1.072 236 F HN 0.243 nan 8.300 nan 0.000 0.545 237 Y N -1.048 119.481 120.300 0.381 0.000 2.293 237 Y HA 0.127 4.685 4.550 0.012 0.000 0.291 237 Y C 1.972 178.091 175.900 0.364 0.000 1.137 237 Y CA 1.266 59.590 58.100 0.374 0.000 1.202 237 Y CB -1.164 37.502 38.460 0.344 0.000 0.990 237 Y HN -0.019 nan 8.280 nan 0.000 0.537 238 G N 0.138 108.770 108.800 -0.281 0.000 2.985 238 G HA2 0.111 4.026 3.960 -0.074 0.000 0.209 238 G HA3 0.111 4.026 3.960 -0.074 0.000 0.209 238 G C 0.052 174.959 174.900 0.011 0.000 1.165 238 G CA -0.048 44.986 45.100 -0.110 0.000 0.776 238 G HN 0.298 nan 8.290 nan 0.000 0.541 239 S N 0.421 116.201 115.700 0.133 0.000 2.601 239 S HA 0.460 4.886 4.470 -0.074 0.000 0.271 239 S C 0.716 175.254 174.600 -0.103 0.000 1.305 239 S CA -0.515 57.736 58.200 0.084 0.000 1.022 239 S CB 1.397 64.772 63.200 0.292 0.000 0.940 239 S HN 0.496 nan 8.310 nan 0.000 0.525 240 S N 1.440 116.991 115.700 -0.248 0.000 2.617 240 S HA 0.227 4.653 4.470 -0.074 0.000 0.269 240 S C 1.132 175.220 174.600 -0.853 0.000 1.292 240 S CA -0.850 57.122 58.200 -0.379 0.000 1.010 240 S CB 0.551 63.619 63.200 -0.221 0.000 0.944 240 S HN 0.779 nan 8.310 nan 0.000 0.536 241 R N 0.602 120.587 120.500 -0.858 0.000 2.193 241 R HA -0.034 4.262 4.340 -0.074 0.000 0.229 241 R C 1.178 177.117 176.300 -0.603 0.000 1.110 241 R CA 1.377 56.824 56.100 -1.089 0.000 0.988 241 R CB -0.622 29.456 30.300 -0.369 0.000 0.871 241 R HN 0.632 nan 8.270 nan 0.000 0.458 242 E N 1.490 121.470 120.200 -0.365 0.000 2.150 242 E HA -0.066 4.239 4.350 -0.074 0.000 0.193 242 E C 1.938 178.433 176.600 -0.175 0.000 0.985 242 E CA 1.495 57.780 56.400 -0.193 0.000 0.814 242 E CB -0.097 29.531 29.700 -0.121 0.000 0.752 242 E HN 0.530 nan 8.360 nan 0.000 0.466 243 A N 0.300 122.985 122.820 -0.226 0.000 2.123 243 A HA 0.077 4.353 4.320 -0.074 0.000 0.214 243 A C 0.477 178.048 177.584 -0.022 0.000 1.152 243 A CA -0.269 51.714 52.037 -0.091 0.000 0.728 243 A CB -0.444 18.529 19.000 -0.045 0.000 0.814 243 A HN 0.187 nan 8.150 nan 0.000 0.464 244 F N 1.499 121.262 119.950 -0.311 0.000 2.623 244 F HA -0.033 4.448 4.527 -0.078 0.000 0.386 244 F C 1.543 176.900 175.800 -0.738 0.000 1.068 244 F CA 0.481 58.013 58.000 -0.779 0.000 1.265 244 F CB 0.533 38.877 39.000 -1.092 0.000 1.026 244 F HN 0.201 nan 8.300 nan 0.000 0.568 245 T N 1.611 115.637 114.554 -0.880 0.000 3.624 245 T HA 0.167 4.473 4.350 -0.074 0.000 0.231 245 T C -0.036 174.691 174.700 0.046 0.000 0.865 245 T CA -0.383 61.508 62.100 -0.349 0.000 0.926 245 T CB -1.125 67.590 68.868 -0.255 0.000 1.189 245 T HN 0.369 nan 8.240 nan 0.000 0.640 246 Y N 0.919 121.289 120.300 0.118 0.000 2.459 246 Y HA 0.189 4.706 4.550 -0.055 0.000 0.349 246 Y C 1.172 177.150 175.900 0.130 0.000 1.266 246 Y CA -1.228 56.992 58.100 0.200 0.000 1.483 246 Y CB 0.444 38.989 38.460 0.142 0.000 1.362 246 Y HN 0.254 nan 8.280 nan 0.000 0.628 247 E N 1.440 121.800 120.200 0.266 0.000 2.324 247 E HA 0.030 4.335 4.350 -0.074 0.000 0.271 247 E C 0.012 176.734 176.600 0.203 0.000 1.028 247 E CA -0.061 56.426 56.400 0.146 0.000 0.890 247 E CB 0.568 30.289 29.700 0.036 0.000 1.004 247 E HN 0.394 nan 8.360 nan 0.000 0.431 248 R N 3.610 124.234 120.500 0.207 0.000 2.365 248 R HA 0.195 4.491 4.340 -0.074 0.000 0.223 248 R C -0.039 176.454 176.300 0.322 0.000 0.899 248 R CA 0.036 56.306 56.100 0.283 0.000 1.059 248 R CB 0.107 30.512 30.300 0.176 0.000 1.086 248 R HN 0.415 nan 8.270 nan 0.000 0.522 249 R N 1.487 122.090 120.500 0.172 0.000 2.234 249 R HA 0.174 4.469 4.340 -0.074 0.000 0.324 249 R C -1.724 174.457 176.300 -0.198 0.000 1.054 249 R CA -1.648 54.446 56.100 -0.009 0.000 0.912 249 R CB 0.778 31.064 30.300 -0.023 0.000 1.030 249 R HN -0.177 nan 8.270 nan 0.000 0.455 250 P HA -0.166 nan 4.420 nan 0.000 0.221 250 P C 0.606 177.682 177.300 -0.373 0.000 1.145 250 P CA 0.965 63.486 63.100 -0.965 0.000 0.795 250 P CB 0.360 31.582 31.700 -0.797 0.000 0.775 251 Q N -0.933 118.744 119.800 -0.205 0.000 2.482 251 Q HA 0.060 4.356 4.340 -0.074 0.000 0.209 251 Q C 0.754 176.728 176.000 -0.043 0.000 0.961 251 Q CA 0.521 56.262 55.803 -0.102 0.000 0.945 251 Q CB -0.577 28.116 28.738 -0.075 0.000 1.012 251 Q HN 0.158 nan 8.270 nan 0.000 0.515 252 S N 0.134 115.820 115.700 -0.023 0.000 2.508 252 S HA 0.151 4.577 4.470 -0.074 0.000 0.284 252 S C 0.949 175.593 174.600 0.074 0.000 1.192 252 S CA -0.524 57.697 58.200 0.035 0.000 1.070 252 S CB 0.983 64.199 63.200 0.027 0.000 1.004 252 S HN -0.028 nan 8.310 nan 0.000 0.493 253 Q N 2.900 122.764 119.800 0.107 0.000 2.364 253 Q HA -0.007 4.289 4.340 -0.074 0.000 0.209 253 Q C 1.755 177.812 176.000 0.096 0.000 0.977 253 Q CA 1.429 57.307 55.803 0.125 0.000 0.885 253 Q CB -0.620 28.215 28.738 0.162 0.000 0.941 253 Q HN 0.784 nan 8.270 nan 0.000 0.464 254 A N -0.437 122.369 122.820 -0.024 0.000 2.275 254 A HA -0.008 4.268 4.320 -0.074 0.000 0.212 254 A C 0.321 177.873 177.584 -0.054 0.000 1.201 254 A CA -0.493 51.438 52.037 -0.178 0.000 0.843 254 A CB -0.469 18.160 19.000 -0.619 0.000 0.873 254 A HN 0.292 nan 8.150 nan 0.000 0.492 255 Y N 0.919 121.167 120.300 -0.086 0.000 2.717 255 Y HA 0.356 4.863 4.550 -0.072 0.000 0.330 255 Y C -0.407 175.454 175.900 -0.065 0.000 1.217 255 Y CA -0.155 57.915 58.100 -0.051 0.000 1.506 255 Y CB -0.019 38.425 38.460 -0.027 0.000 1.268 255 Y HN 0.201 nan 8.280 nan 0.000 0.561 256 I N 9.432 129.676 120.570 -0.544 0.000 2.478 256 I HA 0.325 4.451 4.170 -0.074 0.000 0.287 256 I C -2.321 173.432 176.117 -0.606 0.000 1.042 256 I CA -2.262 58.660 61.300 -0.629 0.000 1.067 256 I CB 2.143 39.836 38.000 -0.512 0.000 1.233 256 I HN 0.508 nan 8.210 nan 0.000 0.431 257 P HA 0.196 nan 4.420 nan 0.000 0.277 257 P C 0.157 177.440 177.300 -0.027 0.000 1.271 257 P CA -0.453 62.491 63.100 -0.259 0.000 0.795 257 P CB 1.031 32.642 31.700 -0.149 0.000 1.101 258 K N 0.625 121.041 120.400 0.026 0.000 2.160 258 K HA -0.143 4.133 4.320 -0.074 0.000 0.206 258 K C 1.039 177.648 176.600 0.015 0.000 1.047 258 K CA 1.718 58.024 56.287 0.030 0.000 0.930 258 K CB -1.066 31.448 32.500 0.023 0.000 0.720 258 K HN 0.598 nan 8.250 nan 0.000 0.450 259 D N -0.305 120.100 120.400 0.009 0.000 2.336 259 D HA 0.028 4.623 4.640 -0.074 0.000 0.228 259 D C -0.098 176.208 176.300 0.010 0.000 1.120 259 D CA -0.037 53.965 54.000 0.004 0.000 0.839 259 D CB -0.002 40.798 40.800 0.001 0.000 0.932 259 D HN 0.099 nan 8.370 nan 0.000 0.509 260 E N -0.497 119.721 120.200 0.029 0.000 2.336 260 E HA 0.628 4.934 4.350 -0.074 0.000 0.267 260 E C -0.496 176.203 176.600 0.166 0.000 0.906 260 E CA -1.203 55.218 56.400 0.035 0.000 0.781 260 E CB 2.261 31.930 29.700 -0.051 0.000 1.261 260 E HN 0.186 nan 8.360 nan 0.000 0.436 261 G N 1.889 110.785 108.800 0.160 0.000 3.101 261 G HA2 -0.096 3.819 3.960 -0.074 0.000 0.672 261 G HA3 -0.096 3.819 3.960 -0.074 0.000 0.672 261 G C -0.473 174.587 174.900 0.266 0.000 1.331 261 G CA -0.669 44.652 45.100 0.369 0.000 0.925 261 G HN 0.518 nan 8.290 nan 0.000 0.596 262 D N 0.469 120.982 120.400 0.187 0.000 2.320 262 D HA 0.244 4.839 4.640 -0.074 0.000 0.228 262 D C 0.805 176.905 176.300 -0.334 0.000 0.978 262 D CA 1.367 55.267 54.000 -0.166 0.000 0.905 262 D CB 0.267 40.998 40.800 -0.116 0.000 1.051 262 D HN 0.380 nan 8.370 nan 0.000 0.471 263 F N -1.462 118.626 119.950 0.230 0.000 2.643 263 F HA 0.331 4.805 4.527 -0.088 0.000 0.314 263 F C -0.986 174.418 175.800 -0.660 0.000 1.096 263 F CA -1.397 56.499 58.000 -0.174 0.000 0.953 263 F CB 1.712 40.433 39.000 -0.465 0.000 1.345 263 F HN -0.300 nan 8.300 nan 0.000 0.468 264 Y N 1.920 121.657 120.300 -0.938 0.000 2.417 264 Y HA 0.483 4.993 4.550 -0.066 0.000 0.336 264 Y C -1.293 174.408 175.900 -0.331 0.000 0.961 264 Y CA -1.135 56.451 58.100 -0.856 0.000 1.215 264 Y CB 0.248 37.866 38.460 -1.405 0.000 1.120 264 Y HN 0.378 nan 8.280 nan 0.000 0.499 265 Y N 5.715 125.811 120.300 -0.341 0.000 2.310 265 Y HA 0.291 4.804 4.550 -0.061 0.000 0.326 265 Y C 0.463 176.240 175.900 -0.205 0.000 1.151 265 Y CA -0.716 57.305 58.100 -0.132 0.000 1.195 265 Y CB 1.006 39.432 38.460 -0.057 0.000 1.210 265 Y HN 0.584 nan 8.280 nan 0.000 0.483 266 M N 1.752 121.453 119.600 0.169 0.000 2.233 266 M HA 0.277 4.713 4.480 -0.074 0.000 0.350 266 M C 1.209 177.593 176.300 0.140 0.000 1.176 266 M CA 0.313 55.694 55.300 0.135 0.000 1.150 266 M CB 0.760 33.371 32.600 0.018 0.000 1.530 266 M HN 0.943 nan 8.290 nan 0.000 0.459 267 G N 2.103 110.974 108.800 0.118 0.000 3.061 267 G HA2 0.047 3.962 3.960 -0.074 0.000 0.208 267 G HA3 0.047 3.962 3.960 -0.074 0.000 0.208 267 G C 0.236 175.289 174.900 0.256 0.000 1.175 267 G CA 0.367 45.538 45.100 0.117 0.000 0.812 267 G HN 0.677 nan 8.290 nan 0.000 0.523 268 T N -2.261 112.476 114.554 0.305 0.000 2.831 268 T HA 0.479 4.784 4.350 -0.074 0.000 0.287 268 T C -0.186 174.795 174.700 0.468 0.000 1.070 268 T CA -0.763 61.556 62.100 0.366 0.000 1.010 268 T CB 0.526 69.511 68.868 0.195 0.000 1.264 268 T HN 0.501 nan 8.240 nan 0.000 0.532 269 F N 2.332 122.372 119.950 0.150 0.000 2.797 269 F HA -0.168 4.316 4.527 -0.073 0.000 0.273 269 F C -0.880 175.039 175.800 0.198 0.000 1.020 269 F CA -0.200 57.889 58.000 0.149 0.000 0.961 269 F CB -0.858 38.297 39.000 0.258 0.000 1.020 269 F HN 0.534 nan 8.300 nan 0.000 0.840 270 F N 0.596 120.675 119.950 0.215 0.000 2.639 270 F HA 1.011 5.493 4.527 -0.076 0.000 0.339 270 F C 0.212 175.634 175.800 -0.630 0.000 1.071 270 F CA -0.242 57.600 58.000 -0.264 0.000 0.994 270 F CB 1.406 40.263 39.000 -0.237 0.000 1.341 270 F HN 0.166 nan 8.300 nan 0.000 0.498 271 G N -1.156 106.945 108.800 -1.165 0.000 2.335 271 G HA2 0.611 4.527 3.960 -0.074 0.000 0.291 271 G HA3 0.611 4.527 3.960 -0.074 0.000 0.291 271 G C -0.838 173.682 174.900 -0.632 0.000 1.261 271 G CA 0.035 44.630 45.100 -0.842 0.000 0.871 271 G HN 1.978 nan 8.290 nan 0.000 0.491 272 G N -1.293 107.495 108.800 -0.020 0.000 2.356 272 G HA2 0.586 4.501 3.960 -0.074 0.000 0.266 272 G HA3 0.586 4.501 3.960 -0.074 0.000 0.266 272 G C 0.122 175.211 174.900 0.315 0.000 1.312 272 G CA 0.760 46.008 45.100 0.246 0.000 0.922 272 G HN 2.219 nan 8.290 nan 0.000 0.480 273 S N -0.484 115.327 115.700 0.185 0.000 2.579 273 S HA 0.396 4.822 4.470 -0.074 0.000 0.275 273 S C 1.643 176.218 174.600 -0.042 0.000 1.345 273 S CA 0.276 58.437 58.200 -0.065 0.000 1.031 273 S CB 1.505 64.642 63.200 -0.105 0.000 0.892 273 S HN 1.443 nan 8.310 nan 0.000 0.529 274 V N 2.101 121.963 119.914 -0.087 0.000 2.324 274 V HA -0.257 3.819 4.120 -0.074 0.000 0.250 274 V C 2.931 179.010 176.094 -0.025 0.000 1.060 274 V CA 2.474 64.743 62.300 -0.052 0.000 1.042 274 V CB -1.317 30.489 31.823 -0.027 0.000 0.650 274 V HN 1.034 nan 8.190 nan 0.000 0.450 275 Q N -0.455 119.329 119.800 -0.026 0.000 2.061 275 Q HA -0.252 4.043 4.340 -0.074 0.000 0.204 275 Q C 2.300 178.294 176.000 -0.009 0.000 0.984 275 Q CA 1.933 57.728 55.803 -0.012 0.000 0.846 275 Q CB -0.069 28.663 28.738 -0.010 0.000 0.902 275 Q HN 0.618 nan 8.270 nan 0.000 0.421 276 E N -0.351 119.849 120.200 -0.000 0.000 2.152 276 E HA -0.103 4.202 4.350 -0.074 0.000 0.192 276 E C 2.147 178.731 176.600 -0.027 0.000 0.983 276 E CA 0.883 57.289 56.400 0.011 0.000 0.818 276 E CB -0.001 29.727 29.700 0.047 0.000 0.758 276 E HN 0.260 nan 8.360 nan 0.000 0.467 277 V N 1.634 121.533 119.914 -0.026 0.000 2.358 277 V HA -0.253 3.822 4.120 -0.074 0.000 0.246 277 V C 2.391 178.450 176.094 -0.057 0.000 1.047 277 V CA 1.660 63.941 62.300 -0.031 0.000 1.035 277 V CB -0.505 31.303 31.823 -0.026 0.000 0.658 277 V HN 0.242 nan 8.190 nan 0.000 0.452 278 Q N -0.387 119.389 119.800 -0.040 0.000 2.119 278 Q HA -0.185 4.111 4.340 -0.074 0.000 0.201 278 Q C 2.502 178.451 176.000 -0.084 0.000 0.972 278 Q CA 1.383 57.163 55.803 -0.039 0.000 0.847 278 Q CB -0.219 28.517 28.738 -0.003 0.000 0.903 278 Q HN 0.575 nan 8.270 nan 0.000 0.433 279 R N 0.569 121.016 120.500 -0.087 0.000 2.083 279 R HA -0.147 4.149 4.340 -0.074 0.000 0.237 279 R C 2.425 178.547 176.300 -0.296 0.000 1.137 279 R CA 1.260 57.294 56.100 -0.109 0.000 0.951 279 R CB -0.476 29.804 30.300 -0.033 0.000 0.851 279 R HN 0.276 nan 8.270 nan 0.000 0.434 280 L N 0.844 121.777 121.223 -0.484 0.000 1.994 280 L HA -0.196 4.100 4.340 -0.074 0.000 0.208 280 L C 2.486 178.959 176.870 -0.661 0.000 1.071 280 L CA 2.220 56.428 54.840 -1.052 0.000 0.745 280 L CB -0.587 40.958 42.059 -0.857 0.000 0.892 280 L HN 0.344 nan 8.230 nan 0.000 0.431 281 T N -2.742 111.603 114.554 -0.349 0.000 2.821 281 T HA -0.245 4.061 4.350 -0.074 0.000 0.267 281 T C 1.996 176.602 174.700 -0.157 0.000 1.046 281 T CA 1.200 63.167 62.100 -0.223 0.000 1.139 281 T CB -0.472 68.334 68.868 -0.104 0.000 0.871 281 T HN 0.405 nan 8.240 nan 0.000 0.454 282 R N 1.412 121.833 120.500 -0.131 0.000 2.091 282 R HA 0.015 4.310 4.340 -0.074 0.000 0.238 282 R C 2.695 178.951 176.300 -0.073 0.000 1.136 282 R CA 1.499 57.565 56.100 -0.057 0.000 0.959 282 R CB -0.821 29.451 30.300 -0.047 0.000 0.856 282 R HN 0.487 nan 8.270 nan 0.000 0.437 283 A N 0.360 123.089 122.820 -0.153 0.000 1.902 283 A HA -0.209 4.067 4.320 -0.074 0.000 0.217 283 A C 2.541 180.074 177.584 -0.085 0.000 1.181 283 A CA 1.499 53.485 52.037 -0.085 0.000 0.623 283 A CB -1.252 17.746 19.000 -0.004 0.000 0.818 283 A HN 0.689 nan 8.150 nan 0.000 0.443 284 C N -1.183 118.014 119.300 -0.171 0.000 2.440 284 C HA -0.119 4.297 4.460 -0.074 0.000 0.278 284 C C 2.646 177.553 174.990 -0.139 0.000 1.295 284 C CA 1.683 60.611 59.018 -0.150 0.000 1.738 284 C CB -1.348 26.274 27.740 -0.197 0.000 1.987 284 C HN 0.761 nan 8.230 nan 0.000 0.492 285 H N 0.749 119.701 119.070 -0.196 0.000 2.326 285 H HA -0.063 4.448 4.556 -0.075 0.000 0.301 285 H C 2.274 177.516 175.328 -0.144 0.000 1.081 285 H CA 2.394 58.341 56.048 -0.169 0.000 1.334 285 H CB -0.566 29.114 29.762 -0.136 0.000 1.385 285 H HN 0.637 nan 8.280 nan 0.000 0.504 286 Q N -0.296 119.393 119.800 -0.185 0.000 2.084 286 Q HA -0.117 4.178 4.340 -0.074 0.000 0.202 286 Q C 2.545 178.458 176.000 -0.146 0.000 0.978 286 Q CA 1.360 57.045 55.803 -0.197 0.000 0.844 286 Q CB -0.195 28.475 28.738 -0.114 0.000 0.898 286 Q HN 0.573 nan 8.270 nan 0.000 0.426 287 A N 0.880 123.635 122.820 -0.109 0.000 1.902 287 A HA -0.190 4.086 4.320 -0.074 0.000 0.217 287 A C 2.073 179.563 177.584 -0.157 0.000 1.181 287 A CA 1.449 53.446 52.037 -0.066 0.000 0.623 287 A CB -0.501 18.531 19.000 0.053 0.000 0.818 287 A HN 0.297 nan 8.150 nan 0.000 0.443 288 M N -1.471 117.919 119.600 -0.349 0.000 2.175 288 M HA -0.114 4.322 4.480 -0.074 0.000 0.264 288 M C 2.357 178.572 176.300 -0.141 0.000 1.063 288 M CA 1.545 56.647 55.300 -0.331 0.000 1.119 288 M CB -0.394 32.007 32.600 -0.332 0.000 1.377 288 M HN 0.432 nan 8.290 nan 0.000 0.415 289 M N -0.652 118.849 119.600 -0.164 0.000 2.175 289 M HA -0.159 4.277 4.480 -0.074 0.000 0.264 289 M C 2.102 178.352 176.300 -0.084 0.000 1.063 289 M CA 1.131 56.349 55.300 -0.137 0.000 1.119 289 M CB -0.318 32.150 32.600 -0.220 0.000 1.377 289 M HN 0.091 nan 8.290 nan 0.000 0.415 290 V N 0.357 120.227 119.914 -0.074 0.000 2.295 290 V HA -0.284 3.791 4.120 -0.074 0.000 0.246 290 V C 1.704 177.793 176.094 -0.009 0.000 1.049 290 V CA 1.968 64.248 62.300 -0.034 0.000 1.024 290 V CB -0.726 31.087 31.823 -0.017 0.000 0.648 290 V HN 0.382 nan 8.190 nan 0.000 0.447 291 D N -0.550 119.858 120.400 0.013 0.000 2.104 291 D HA -0.208 4.388 4.640 -0.074 0.000 0.194 291 D C 2.197 178.507 176.300 0.017 0.000 0.994 291 D CA 1.536 55.561 54.000 0.041 0.000 0.830 291 D CB -0.272 40.595 40.800 0.113 0.000 0.959 291 D HN 0.487 nan 8.370 nan 0.000 0.452 292 Q N 0.049 119.850 119.800 0.001 0.000 2.029 292 Q HA -0.238 4.057 4.340 -0.074 0.000 0.209 292 Q C 2.085 178.079 176.000 -0.009 0.000 0.999 292 Q CA 2.016 57.816 55.803 -0.004 0.000 0.857 292 Q CB -0.214 28.514 28.738 -0.016 0.000 0.926 292 Q HN 0.262 nan 8.270 nan 0.000 0.415 293 A N 0.774 123.583 122.820 -0.018 0.000 1.986 293 A HA -0.191 4.084 4.320 -0.074 0.000 0.220 293 A C 1.537 179.114 177.584 -0.012 0.000 1.171 293 A CA 1.749 53.776 52.037 -0.018 0.000 0.640 293 A CB -0.420 18.565 19.000 -0.024 0.000 0.811 293 A HN 0.435 nan 8.150 nan 0.000 0.451 294 N N -0.832 117.863 118.700 -0.008 0.000 2.322 294 N HA 0.173 4.868 4.740 -0.074 0.000 0.194 294 N C 0.993 176.499 175.510 -0.006 0.000 1.126 294 N CA 0.904 53.949 53.050 -0.007 0.000 0.845 294 N CB 0.237 38.721 38.487 -0.006 0.000 0.976 294 N HN 0.605 nan 8.380 nan 0.000 0.475 295 G N 1.484 110.282 108.800 -0.003 0.000 2.221 295 G HA2 -0.274 3.642 3.960 -0.074 0.000 0.265 295 G HA3 -0.274 3.642 3.960 -0.074 0.000 0.265 295 G C -0.064 174.837 174.900 0.001 0.000 1.041 295 G CA 0.424 45.523 45.100 -0.002 0.000 0.807 295 G HN 0.437 nan 8.290 nan 0.000 0.502 296 I N -1.058 119.517 120.570 0.008 0.000 2.647 296 I HA 0.765 4.890 4.170 -0.074 0.000 0.295 296 I C -1.055 175.081 176.117 0.031 0.000 1.078 296 I CA -1.407 59.899 61.300 0.010 0.000 1.048 296 I CB 2.082 40.084 38.000 0.003 0.000 1.239 296 I HN 0.093 nan 8.210 nan 0.000 0.421 297 E N 5.899 126.113 120.200 0.024 0.000 2.218 297 E HA 0.668 4.974 4.350 -0.074 0.000 0.263 297 E C -0.928 175.659 176.600 -0.021 0.000 0.879 297 E CA -0.565 55.866 56.400 0.050 0.000 0.762 297 E CB 1.899 31.647 29.700 0.080 0.000 1.166 297 E HN 0.741 nan 8.360 nan 0.000 0.415 298 A N 3.670 126.497 122.820 0.011 0.000 2.520 298 A HA 0.066 4.341 4.320 -0.074 0.000 0.235 298 A C 1.373 178.782 177.584 -0.293 0.000 1.065 298 A CA 0.282 52.258 52.037 -0.102 0.000 0.764 298 A CB 0.554 19.468 19.000 -0.142 0.000 1.002 298 A HN 0.838 nan 8.150 nan 0.000 0.502 299 V N 1.287 121.035 119.914 -0.277 0.000 2.282 299 V HA -0.209 3.866 4.120 -0.074 0.000 0.249 299 V C 1.138 176.696 176.094 -0.894 0.000 1.057 299 V CA 2.149 64.154 62.300 -0.491 0.000 1.032 299 V CB -0.388 31.256 31.823 -0.298 0.000 0.645 299 V HN 0.870 nan 8.190 nan 0.000 0.447 300 W N -0.855 120.329 121.300 -0.193 0.000 2.570 300 W HA 0.452 5.070 4.660 -0.070 0.000 0.410 300 W C 1.081 177.602 176.519 0.003 0.000 0.889 300 W CA 0.093 57.388 57.345 -0.083 0.000 2.386 300 W CB -0.145 29.385 29.460 0.117 0.000 1.228 300 W HN 0.546 nan 8.180 nan 0.000 0.692 301 H N -1.173 118.016 119.070 0.197 0.000 1.452 301 H HA -0.350 4.161 4.556 -0.074 0.000 0.090 301 H C 1.205 176.703 175.328 0.283 0.000 0.692 301 H CA 1.528 57.695 56.048 0.197 0.000 1.901 301 H CB -1.108 28.738 29.762 0.141 0.000 2.257 301 H HN -0.004 nan 8.280 nan 0.000 0.961 302 D N 0.430 121.037 120.400 0.346 0.000 2.133 302 D HA -0.178 4.418 4.640 -0.074 0.000 0.192 302 D C 2.038 178.437 176.300 0.166 0.000 1.001 302 D CA 1.921 56.039 54.000 0.197 0.000 0.844 302 D CB -0.242 40.611 40.800 0.088 0.000 0.944 302 D HN 0.546 nan 8.370 nan 0.000 0.447 303 E N 0.050 120.362 120.200 0.187 0.000 2.118 303 E HA -0.176 4.130 4.350 -0.074 0.000 0.195 303 E C 1.763 178.419 176.600 0.093 0.000 0.992 303 E CA 1.163 57.637 56.400 0.124 0.000 0.804 303 E CB 0.092 29.910 29.700 0.196 0.000 0.741 303 E HN 0.113 nan 8.360 nan 0.000 0.458 304 S N -0.465 115.326 115.700 0.152 0.000 2.368 304 S HA -0.142 4.284 4.470 -0.074 0.000 0.224 304 S C 1.579 176.118 174.600 -0.103 0.000 1.029 304 S CA 1.324 59.552 58.200 0.046 0.000 0.988 304 S CB -0.335 62.860 63.200 -0.009 0.000 0.838 304 S HN 0.462 nan 8.310 nan 0.000 0.462 305 H N 0.585 119.671 119.070 0.027 0.000 2.395 305 H HA 0.099 4.612 4.556 -0.072 0.000 0.299 305 H C 2.037 177.341 175.328 -0.040 0.000 1.070 305 H CA 1.054 57.099 56.048 -0.005 0.000 1.356 305 H CB -0.229 29.526 29.762 -0.012 0.000 1.401 305 H HN 0.169 nan 8.280 nan 0.000 0.524 306 L N 0.648 121.878 121.223 0.012 0.000 2.042 306 L HA -0.182 4.114 4.340 -0.074 0.000 0.210 306 L C 1.773 178.611 176.870 -0.052 0.000 1.076 306 L CA 1.626 56.399 54.840 -0.112 0.000 0.749 306 L CB -0.437 41.484 42.059 -0.230 0.000 0.893 306 L HN 0.275 nan 8.230 nan 0.000 0.432 307 N N -0.197 118.474 118.700 -0.049 0.000 2.166 307 N HA -0.226 4.470 4.740 -0.074 0.000 0.186 307 N C 1.845 177.290 175.510 -0.109 0.000 1.019 307 N CA 1.363 54.389 53.050 -0.039 0.000 0.856 307 N CB -0.050 38.391 38.487 -0.077 0.000 0.993 307 N HN 0.288 nan 8.380 nan 0.000 0.426 308 K N 0.720 121.049 120.400 -0.117 0.000 2.057 308 K HA -0.141 4.135 4.320 -0.074 0.000 0.206 308 K C 1.999 178.585 176.600 -0.023 0.000 1.050 308 K CA 1.006 57.223 56.287 -0.116 0.000 0.935 308 K CB -0.688 31.766 32.500 -0.077 0.000 0.715 308 K HN 0.151 nan 8.250 nan 0.000 0.439 309 Y N 0.648 120.912 120.300 -0.060 0.000 2.145 309 Y HA -0.100 4.405 4.550 -0.076 0.000 0.286 309 Y C 1.564 177.470 175.900 0.010 0.000 1.145 309 Y CA 1.882 59.983 58.100 0.002 0.000 1.148 309 Y CB -0.039 38.352 38.460 -0.115 0.000 0.981 309 Y HN 0.017 nan 8.280 nan 0.000 0.507 310 L N -0.504 120.709 121.223 -0.016 0.000 2.395 310 L HA -0.112 4.184 4.340 -0.074 0.000 0.218 310 L C 2.132 178.938 176.870 -0.107 0.000 1.130 310 L CA 0.302 55.059 54.840 -0.138 0.000 0.826 310 L CB -0.374 41.445 42.059 -0.400 0.000 0.941 310 L HN 0.322 nan 8.230 nan 0.000 0.451 311 L N -0.194 120.976 121.223 -0.089 0.000 2.027 311 L HA -0.114 4.181 4.340 -0.074 0.000 0.206 311 L C 2.585 179.296 176.870 -0.264 0.000 1.074 311 L CA 1.697 56.454 54.840 -0.139 0.000 0.745 311 L CB -0.353 41.603 42.059 -0.171 0.000 0.898 311 L HN 0.083 nan 8.230 nan 0.000 0.433 312 R N -0.940 119.375 120.500 -0.309 0.000 2.246 312 R HA 0.138 4.433 4.340 -0.074 0.000 0.199 312 R C -0.098 175.760 176.300 -0.738 0.000 0.984 312 R CA 0.363 56.182 56.100 -0.470 0.000 1.015 312 R CB -0.644 29.381 30.300 -0.459 0.000 0.930 312 R HN 0.506 nan 8.270 nan 0.000 0.475 313 H N 0.435 119.203 119.070 -0.503 0.000 2.953 313 H HA 0.266 4.777 4.556 -0.075 0.000 0.290 313 H C -0.539 174.543 175.328 -0.410 0.000 1.113 313 H CA -0.711 55.042 56.048 -0.492 0.000 1.454 313 H CB 0.935 30.256 29.762 -0.736 0.000 1.525 313 H HN -0.381 nan 8.280 nan 0.000 0.505 314 K N 3.935 124.101 120.400 -0.389 0.000 2.412 314 K HA 0.130 4.405 4.320 -0.074 0.000 0.281 314 K C -2.359 174.151 176.600 -0.149 0.000 1.027 314 K CA -1.812 54.130 56.287 -0.575 0.000 0.989 314 K CB 0.301 31.952 32.500 -1.414 0.000 0.935 314 K HN 0.449 nan 8.250 nan 0.000 0.475 315 P HA 0.033 nan 4.420 nan 0.000 0.271 315 P C 0.578 178.114 177.300 0.394 0.000 1.218 315 P CA -0.118 63.110 63.100 0.213 0.000 0.780 315 P CB 0.424 32.240 31.700 0.193 0.000 0.901 316 T N -0.866 113.860 114.554 0.287 0.000 3.055 316 T HA 0.067 4.372 4.350 -0.074 0.000 0.265 316 T C 0.561 175.398 174.700 0.228 0.000 1.111 316 T CA 0.773 63.040 62.100 0.279 0.000 1.118 316 T CB -0.091 68.904 68.868 0.211 0.000 0.909 316 T HN 0.371 nan 8.240 nan 0.000 0.501 317 K N 0.226 120.755 120.400 0.214 0.000 2.508 317 K HA 0.680 4.956 4.320 -0.074 0.000 0.260 317 K C -1.795 174.888 176.600 0.139 0.000 0.949 317 K CA -0.947 55.405 56.287 0.108 0.000 0.834 317 K CB 3.162 35.639 32.500 -0.039 0.000 1.365 317 K HN -0.119 nan 8.250 nan 0.000 0.437 318 V N 2.839 122.772 119.914 0.031 0.000 2.540 318 V HA 0.411 4.487 4.120 -0.074 0.000 0.302 318 V C -0.460 175.494 176.094 -0.233 0.000 1.035 318 V CA -0.974 61.323 62.300 -0.005 0.000 0.873 318 V CB 1.499 33.297 31.823 -0.042 0.000 0.992 318 V HN 0.546 nan 8.190 nan 0.000 0.428 319 L N 3.791 124.836 121.223 -0.297 0.000 2.312 319 L HA 0.500 4.795 4.340 -0.074 0.000 0.281 319 L C 0.903 177.508 176.870 -0.442 0.000 1.070 319 L CA -0.197 54.323 54.840 -0.534 0.000 0.805 319 L CB 1.743 43.300 42.059 -0.837 0.000 1.174 319 L HN 0.852 nan 8.230 nan 0.000 0.434 320 S N 2.153 117.497 115.700 -0.594 0.000 2.596 320 S HA 0.212 4.638 4.470 -0.074 0.000 0.260 320 S C -1.970 172.384 174.600 -0.409 0.000 1.336 320 S CA -1.035 56.626 58.200 -0.899 0.000 0.993 320 S CB 0.595 62.644 63.200 -1.918 0.000 0.923 320 S HN 0.455 nan 8.310 nan 0.000 0.567 321 P HA 0.018 nan 4.420 nan 0.000 0.239 321 P C 0.643 177.893 177.300 -0.083 0.000 1.184 321 P CA 0.633 63.695 63.100 -0.063 0.000 0.760 321 P CB -0.185 31.542 31.700 0.046 0.000 0.884 322 E N -1.365 118.672 120.200 -0.273 0.000 2.219 322 E HA -0.217 4.088 4.350 -0.074 0.000 0.198 322 E C 0.850 177.264 176.600 -0.309 0.000 0.998 322 E CA 1.197 57.390 56.400 -0.344 0.000 0.818 322 E CB -0.569 28.892 29.700 -0.398 0.000 0.741 322 E HN 0.472 nan 8.360 nan 0.000 0.477 323 Y N -0.752 119.509 120.300 -0.065 0.000 2.482 323 Y HA 0.212 4.716 4.550 -0.077 0.000 0.270 323 Y C 0.316 176.405 175.900 0.315 0.000 1.152 323 Y CA -0.010 58.121 58.100 0.051 0.000 1.292 323 Y CB 0.831 39.088 38.460 -0.337 0.000 1.070 323 Y HN -0.052 nan 8.280 nan 0.000 0.528 324 L N 0.167 121.590 121.223 0.333 0.000 2.564 324 L HA 0.236 4.532 4.340 -0.074 0.000 0.259 324 L C -1.506 175.526 176.870 0.269 0.000 1.101 324 L CA -0.705 54.331 54.840 0.328 0.000 0.900 324 L CB 0.545 42.792 42.059 0.314 0.000 1.110 324 L HN 0.126 nan 8.230 nan 0.000 0.468 325 W N 3.216 124.466 121.300 -0.083 0.000 2.820 325 W HA 0.528 5.133 4.660 -0.091 0.000 0.350 325 W C -1.085 175.360 176.519 -0.123 0.000 1.116 325 W CA -0.542 56.737 57.345 -0.110 0.000 1.146 325 W CB 2.275 31.634 29.460 -0.167 0.000 1.433 325 W HN 0.400 nan 8.180 nan 0.000 0.561 326 D N 2.772 122.635 120.400 -0.895 0.000 2.358 326 D HA 0.066 4.662 4.640 -0.074 0.000 0.253 326 D C 0.532 176.502 176.300 -0.550 0.000 1.288 326 D CA -0.121 53.559 54.000 -0.533 0.000 0.950 326 D CB 1.520 42.067 40.800 -0.422 0.000 1.197 326 D HN 0.498 nan 8.370 nan 0.000 0.550 327 Q N 1.955 121.679 119.800 -0.126 0.000 2.172 327 Q HA -0.173 4.123 4.340 -0.074 0.000 0.200 327 Q C 0.972 177.013 176.000 0.068 0.000 0.964 327 Q CA 1.358 57.237 55.803 0.127 0.000 0.855 327 Q CB 0.488 29.352 28.738 0.210 0.000 0.918 327 Q HN 0.404 nan 8.270 nan 0.000 0.444 328 Q N 0.281 120.083 119.800 0.004 0.000 2.050 328 Q HA -0.166 4.130 4.340 -0.074 0.000 0.202 328 Q C 1.868 177.856 176.000 -0.019 0.000 0.980 328 Q CA 1.349 57.156 55.803 0.007 0.000 0.840 328 Q CB -0.243 28.493 28.738 -0.003 0.000 0.898 328 Q HN 0.305 nan 8.270 nan 0.000 0.424 329 L N -1.053 120.118 121.223 -0.087 0.000 2.179 329 L HA 0.034 4.330 4.340 -0.074 0.000 0.208 329 L C 1.172 177.984 176.870 -0.097 0.000 1.096 329 L CA 1.628 56.407 54.840 -0.103 0.000 0.779 329 L CB 0.193 42.158 42.059 -0.157 0.000 0.922 329 L HN 0.216 nan 8.230 nan 0.000 0.443 330 L N -1.888 119.259 121.223 -0.128 0.000 3.039 330 L HA 0.475 4.771 4.340 -0.074 0.000 0.269 330 L C 1.163 178.207 176.870 0.290 0.000 1.169 330 L CA 0.122 54.939 54.840 -0.038 0.000 0.986 330 L CB 0.100 41.889 42.059 -0.451 0.000 1.377 330 L HN 0.345 nan 8.230 nan 0.000 0.575 331 G N 0.703 109.685 108.800 0.302 0.000 2.512 331 G HA2 -0.325 3.590 3.960 -0.074 0.000 0.254 331 G HA3 -0.325 3.590 3.960 -0.074 0.000 0.254 331 G C -1.236 174.043 174.900 0.632 0.000 1.199 331 G CA 0.110 45.444 45.100 0.391 0.000 0.941 331 G HN 0.151 nan 8.290 nan 0.000 0.569 332 W N 2.915 124.368 121.300 0.254 0.000 2.258 332 W HA 0.572 5.183 4.660 -0.081 0.000 0.287 332 W C -2.189 174.358 176.519 0.045 0.000 1.024 332 W CA -2.051 55.360 57.345 0.110 0.000 1.377 332 W CB -0.222 29.268 29.460 0.049 0.000 1.351 332 W HN 0.677 nan 8.180 nan 0.000 0.334 333 P HA 0.350 nan 4.420 nan 0.000 0.274 333 P C 0.736 178.134 177.300 0.165 0.000 1.246 333 P CA 0.046 63.290 63.100 0.241 0.000 0.795 333 P CB 0.906 32.768 31.700 0.270 0.000 1.006 334 A N 1.036 123.900 122.820 0.073 0.000 1.972 334 A HA -0.118 4.157 4.320 -0.074 0.000 0.219 334 A C 2.064 179.658 177.584 0.017 0.000 1.169 334 A CA 1.476 53.516 52.037 0.005 0.000 0.635 334 A CB -1.304 17.688 19.000 -0.014 0.000 0.810 334 A HN 0.397 nan 8.150 nan 0.000 0.446 335 V N -0.076 119.860 119.914 0.036 0.000 2.913 335 V HA 0.000 4.076 4.120 -0.074 0.000 0.260 335 V C 0.666 176.783 176.094 0.037 0.000 1.098 335 V CA 0.938 63.230 62.300 -0.013 0.000 1.121 335 V CB -0.384 31.445 31.823 0.009 0.000 0.714 335 V HN 0.457 nan 8.190 nan 0.000 0.487 336 L N 0.792 122.051 121.223 0.060 0.000 2.264 336 L HA 0.391 4.686 4.340 -0.074 0.000 0.287 336 L C 1.291 178.300 176.870 0.233 0.000 1.039 336 L CA -0.161 54.706 54.840 0.047 0.000 0.829 336 L CB 0.965 42.849 42.059 -0.291 0.000 1.211 336 L HN 0.149 nan 8.230 nan 0.000 0.427 337 R N 1.555 122.153 120.500 0.163 0.000 2.200 337 R HA 0.111 4.407 4.340 -0.074 0.000 0.208 337 R C -0.032 176.409 176.300 0.235 0.000 1.033 337 R CA 0.623 56.830 56.100 0.177 0.000 1.000 337 R CB 0.242 30.586 30.300 0.075 0.000 0.906 337 R HN 0.499 nan 8.270 nan 0.000 0.462 338 K N 0.790 121.248 120.400 0.096 0.000 2.469 338 K HA 0.433 4.709 4.320 -0.074 0.000 0.254 338 K C -1.127 175.286 176.600 -0.310 0.000 0.939 338 K CA -0.608 55.663 56.287 -0.028 0.000 0.812 338 K CB 2.597 35.071 32.500 -0.044 0.000 1.301 338 K HN -0.125 nan 8.250 nan 0.000 0.433 339 L N 3.568 124.493 121.223 -0.497 0.000 2.318 339 L HA 0.441 4.736 4.340 -0.074 0.000 0.277 339 L C 0.801 177.473 176.870 -0.330 0.000 1.008 339 L CA -0.442 54.054 54.840 -0.574 0.000 0.846 339 L CB 1.195 42.727 42.059 -0.877 0.000 1.220 339 L HN 0.564 nan 8.230 nan 0.000 0.423 340 R N 2.225 122.577 120.500 -0.247 0.000 2.146 340 R HA 0.205 4.500 4.340 -0.074 0.000 0.206 340 R C -0.393 175.928 176.300 0.034 0.000 1.049 340 R CA 0.586 56.600 56.100 -0.143 0.000 1.029 340 R CB 0.561 30.706 30.300 -0.259 0.000 0.949 340 R HN 0.303 nan 8.270 nan 0.000 0.471 341 F N 1.711 121.561 119.950 -0.167 0.000 2.653 341 F HA 0.313 4.795 4.527 -0.076 0.000 0.327 341 F C -1.106 174.617 175.800 -0.129 0.000 1.195 341 F CA -0.832 57.018 58.000 -0.250 0.000 0.993 341 F CB 1.713 40.573 39.000 -0.234 0.000 1.259 341 F HN -0.087 nan 8.300 nan 0.000 0.478 342 T N 2.447 116.739 114.554 -0.438 0.000 2.903 342 T HA 0.858 5.164 4.350 -0.074 0.000 0.299 342 T C -0.288 174.185 174.700 -0.378 0.000 1.093 342 T CA -0.732 61.194 62.100 -0.290 0.000 1.002 342 T CB 1.547 70.346 68.868 -0.115 0.000 1.127 342 T HN 0.946 nan 8.240 nan 0.000 0.488 343 A N 1.615 124.268 122.820 -0.277 0.000 2.531 343 A HA 0.529 4.805 4.320 -0.074 0.000 0.236 343 A C 0.345 177.848 177.584 -0.135 0.000 1.062 343 A CA -0.429 51.472 52.037 -0.226 0.000 0.760 343 A CB -0.243 18.648 19.000 -0.182 0.000 0.995 343 A HN 0.937 nan 8.150 nan 0.000 0.501 344 V N 5.261 125.123 119.914 -0.085 0.000 2.432 344 V HA 0.262 4.338 4.120 -0.074 0.000 0.275 344 V C -1.434 174.702 176.094 0.069 0.000 1.043 344 V CA -1.068 61.255 62.300 0.038 0.000 0.925 344 V CB 0.452 32.391 31.823 0.194 0.000 0.985 344 V HN 0.970 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.137 63.100 0.061 0.000 0.800 345 P CB 0.000 31.732 31.700 0.053 0.000 0.726