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 3i0k_1_A DATA FIRST_RESID 71 DATA SEQUENCE YPQPKVLTPS RKDVLVVTPW LAPIVWEGTF NIDILNEQFR LQNTTIGLTV DATA SEQUENCE FAIKKYVAFL KLFLETAEKH FMVGHRVHYY VFTDQPAAVP RVTLGTGRQL DATA SEQUENCE SVLEVXXXXX XXXXSMRRME MISDFSERRF LSEVDYLVSV DVDMEFRDHV DATA SEQUENCE GVEILTPLFG TLHPSFYGSS REAFTYERRP QSQAYIPKDE GDFYYMGAFF DATA SEQUENCE GGSVQEVQRL TRACHQAMMV DQANGIEAVW HDESHLNKYL LRHKPTKVLS DATA SEQUENCE PEYLWDQQLL GWPAVLRKLR FTAVPXXXXX XR 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 71 Y HA 0.000 nan 4.550 nan 0.000 0.201 71 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 71 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 71 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 72 P HA -0.004 nan 4.420 nan 0.000 0.266 72 P C -0.372 176.921 177.300 -0.012 0.000 1.195 72 P CA 0.043 63.094 63.100 -0.082 0.000 0.768 72 P CB 0.867 32.522 31.700 -0.075 0.000 0.838 73 Q N 3.352 123.144 119.800 -0.012 0.000 2.296 73 Q HA 0.178 4.484 4.340 -0.056 0.000 0.262 73 Q C -2.014 173.989 176.000 0.005 0.000 0.981 73 Q CA -1.792 54.017 55.803 0.010 0.000 0.905 73 Q CB 0.212 28.954 28.738 0.008 0.000 1.186 73 Q HN 0.292 nan 8.270 nan 0.000 0.399 74 P HA 0.020 nan 4.420 nan 0.000 0.265 74 P C -1.233 176.070 177.300 0.006 0.000 1.193 74 P CA 0.160 63.267 63.100 0.012 0.000 0.765 74 P CB 0.450 32.163 31.700 0.022 0.000 0.823 75 K N 2.580 122.980 120.400 0.000 0.000 2.293 75 K HA 0.189 4.475 4.320 -0.056 0.000 0.267 75 K C 1.023 177.624 176.600 0.001 0.000 1.010 75 K CA -0.697 55.589 56.287 -0.002 0.000 0.875 75 K CB 1.153 33.647 32.500 -0.009 0.000 1.106 75 K HN 0.062 nan 8.250 nan 0.000 0.450 76 V N 2.908 122.824 119.914 0.003 0.000 2.427 76 V HA -0.159 3.927 4.120 -0.056 0.000 0.248 76 V C 1.637 177.733 176.094 0.003 0.000 1.051 76 V CA 1.477 63.781 62.300 0.006 0.000 1.048 76 V CB -0.271 31.556 31.823 0.008 0.000 0.666 76 V HN 0.577 nan 8.190 nan 0.000 0.456 77 L N -0.345 120.878 121.223 -0.000 0.000 2.629 77 L HA 0.169 4.475 4.340 -0.056 0.000 0.230 77 L C 0.137 177.003 176.870 -0.006 0.000 1.151 77 L CA 0.261 55.100 54.840 -0.002 0.000 0.924 77 L CB -0.086 41.971 42.059 -0.003 0.000 1.137 77 L HN 0.260 nan 8.230 nan 0.000 0.457 78 T N 0.168 114.718 114.554 -0.008 0.000 2.890 78 T HA 0.369 4.685 4.350 -0.056 0.000 0.295 78 T C -2.395 172.297 174.700 -0.013 0.000 0.993 78 T CA -1.210 60.882 62.100 -0.013 0.000 0.979 78 T CB 1.880 70.737 68.868 -0.017 0.000 0.967 78 T HN -0.183 nan 8.240 nan 0.000 0.441 79 P HA 0.091 nan 4.420 nan 0.000 0.266 79 P C 0.970 178.255 177.300 -0.025 0.000 1.195 79 P CA -0.163 62.926 63.100 -0.019 0.000 0.768 79 P CB 0.590 32.274 31.700 -0.027 0.000 0.838 80 S N 2.677 118.366 115.700 -0.019 0.000 2.406 80 S HA -0.014 4.423 4.470 -0.056 0.000 0.228 80 S C 0.739 175.310 174.600 -0.048 0.000 1.020 80 S CA 0.583 58.769 58.200 -0.023 0.000 0.965 80 S CB -0.044 63.157 63.200 0.003 0.000 0.798 80 S HN 0.338 nan 8.310 nan 0.000 0.488 81 R N 0.185 120.645 120.500 -0.067 0.000 2.698 81 R HA 0.462 4.769 4.340 -0.056 0.000 0.275 81 R C -0.455 175.780 176.300 -0.108 0.000 1.001 81 R CA -0.457 55.572 56.100 -0.117 0.000 0.896 81 R CB 1.569 31.741 30.300 -0.213 0.000 1.218 81 R HN 0.219 nan 8.270 nan 0.000 0.462 82 K N 0.295 120.630 120.400 -0.110 0.000 2.374 82 K HA 0.060 4.346 4.320 -0.056 0.000 0.202 82 K C 0.118 176.661 176.600 -0.096 0.000 1.040 82 K CA 0.228 56.465 56.287 -0.083 0.000 1.085 82 K CB 0.726 33.189 32.500 -0.061 0.000 0.873 82 K HN 0.475 nan 8.250 nan 0.000 0.539 83 D N 0.627 120.939 120.400 -0.147 0.000 2.423 83 D HA -0.018 4.588 4.640 -0.056 0.000 0.208 83 D C 0.773 176.949 176.300 -0.206 0.000 1.068 83 D CA 0.086 53.995 54.000 -0.152 0.000 0.860 83 D CB 0.224 40.932 40.800 -0.153 0.000 0.992 83 D HN 0.020 nan 8.370 nan 0.000 0.504 84 V N -2.395 117.333 119.914 -0.310 0.000 3.114 84 V HA 0.538 4.625 4.120 -0.056 0.000 0.308 84 V C -0.927 175.037 176.094 -0.217 0.000 1.168 84 V CA -1.504 60.567 62.300 -0.383 0.000 1.015 84 V CB 2.176 33.330 31.823 -1.116 0.000 1.050 84 V HN -0.021 nan 8.190 nan 0.000 0.433 85 L N 3.329 124.540 121.223 -0.020 0.000 2.361 85 L HA 0.505 4.812 4.340 -0.056 0.000 0.278 85 L C 0.934 177.922 176.870 0.197 0.000 1.113 85 L CA 0.775 55.674 54.840 0.098 0.000 0.849 85 L CB 1.457 43.635 42.059 0.199 0.000 1.155 85 L HN 0.921 nan 8.230 nan 0.000 0.452 86 V N 3.659 123.654 119.914 0.134 0.000 3.621 86 V HA 0.386 4.473 4.120 -0.056 0.000 0.285 86 V C 0.149 176.327 176.094 0.140 0.000 1.346 86 V CA 0.196 62.623 62.300 0.212 0.000 1.104 86 V CB 0.304 32.215 31.823 0.147 0.000 0.913 86 V HN 0.486 nan 8.190 nan 0.000 0.432 87 V N 1.171 121.135 119.914 0.083 0.000 2.817 87 V HA 0.619 4.705 4.120 -0.056 0.000 0.303 87 V C 0.159 176.220 176.094 -0.055 0.000 1.151 87 V CA 0.461 62.763 62.300 0.003 0.000 0.929 87 V CB 2.317 34.142 31.823 0.002 0.000 1.030 87 V HN 0.683 nan 8.190 nan 0.000 0.427 88 T N 4.114 118.532 114.554 -0.227 0.000 2.788 88 T HA 0.451 4.768 4.350 -0.056 0.000 0.287 88 T C -1.937 172.544 174.700 -0.366 0.000 1.007 88 T CA -1.105 60.735 62.100 -0.434 0.000 1.005 88 T CB 1.284 69.396 68.868 -1.260 0.000 1.012 88 T HN 0.533 nan 8.240 nan 0.000 0.530 89 P HA 0.128 nan 4.420 nan 0.000 0.234 89 P C 0.266 177.665 177.300 0.165 0.000 1.167 89 P CA 0.417 63.534 63.100 0.028 0.000 0.763 89 P CB -0.268 31.520 31.700 0.147 0.000 0.835 90 W N -1.585 119.782 121.300 0.112 0.000 3.067 90 W HA 0.513 5.138 4.660 -0.059 0.000 0.417 90 W C -0.193 176.384 176.519 0.097 0.000 1.029 90 W CA -0.582 56.819 57.345 0.092 0.000 1.992 90 W CB -0.866 28.648 29.460 0.090 0.000 1.122 90 W HN -0.332 nan 8.180 nan 0.000 0.681 91 L N 0.457 121.647 121.223 -0.055 0.000 4.089 91 L HA -0.260 4.047 4.340 -0.056 0.000 0.408 91 L C 0.710 177.555 176.870 -0.042 0.000 1.184 91 L CA 0.534 55.358 54.840 -0.026 0.000 0.947 91 L CB -2.156 39.943 42.059 0.065 0.000 2.066 91 L HN 0.405 nan 8.230 nan 0.000 0.851 92 A N -0.191 122.495 122.820 -0.223 0.000 2.328 92 A HA 0.677 4.964 4.320 -0.056 0.000 0.284 92 A C -2.015 175.515 177.584 -0.090 0.000 1.160 92 A CA -1.242 50.745 52.037 -0.083 0.000 0.818 92 A CB 0.292 19.285 19.000 -0.012 0.000 1.087 92 A HN 0.018 nan 8.150 nan 0.000 0.504 93 P HA 0.108 nan 4.420 nan 0.000 0.265 93 P C -0.704 176.577 177.300 -0.031 0.000 1.193 93 P CA 0.537 63.636 63.100 -0.003 0.000 0.765 93 P CB 0.300 32.007 31.700 0.012 0.000 0.823 94 I N 2.899 123.476 120.570 0.012 0.000 2.312 94 I HA 0.167 4.304 4.170 -0.056 0.000 0.290 94 I C -0.050 176.062 176.117 -0.009 0.000 1.008 94 I CA -1.043 60.235 61.300 -0.037 0.000 1.226 94 I CB 1.347 39.388 38.000 0.068 0.000 1.371 94 I HN -0.030 nan 8.210 nan 0.000 0.468 95 V N 6.431 126.223 119.914 -0.203 0.000 2.405 95 V HA 0.156 4.242 4.120 -0.056 0.000 0.264 95 V C -0.614 175.451 176.094 -0.047 0.000 1.048 95 V CA -0.118 62.126 62.300 -0.094 0.000 0.966 95 V CB -0.415 31.226 31.823 -0.303 0.000 1.015 95 V HN 0.589 nan 8.190 nan 0.000 0.477 96 W N 1.822 123.258 121.300 0.227 0.000 2.962 96 W HA 0.585 5.203 4.660 -0.070 0.000 0.341 96 W C 0.075 176.708 176.519 0.189 0.000 1.155 96 W CA -1.005 56.451 57.345 0.186 0.000 1.165 96 W CB 1.049 30.549 29.460 0.067 0.000 1.435 96 W HN 0.369 nan 8.180 nan 0.000 0.546 97 E N 0.449 120.842 120.200 0.322 0.000 2.442 97 E HA 0.352 4.668 4.350 -0.056 0.000 0.262 97 E C 1.096 177.680 176.600 -0.027 0.000 1.004 97 E CA 2.098 58.515 56.400 0.028 0.000 0.928 97 E CB 0.488 30.199 29.700 0.019 0.000 0.937 97 E HN 0.690 nan 8.360 nan 0.000 0.446 98 G N 2.625 111.304 108.800 -0.202 0.000 2.234 98 G HA2 -0.328 3.599 3.960 -0.056 0.000 0.235 98 G HA3 -0.328 3.599 3.960 -0.056 0.000 0.235 98 G C 0.971 175.822 174.900 -0.082 0.000 0.997 98 G CA 0.912 45.934 45.100 -0.129 0.000 0.623 98 G HN 0.798 nan 8.290 nan 0.000 0.514 99 T N -1.403 113.144 114.554 -0.011 0.000 3.037 99 T HA 0.553 4.870 4.350 -0.056 0.000 0.251 99 T C 0.641 175.443 174.700 0.169 0.000 1.079 99 T CA 0.957 63.132 62.100 0.125 0.000 1.067 99 T CB -0.086 68.940 68.868 0.263 0.000 0.948 99 T HN 1.397 nan 8.240 nan 0.000 0.496 100 F N -0.063 119.917 119.950 0.050 0.000 2.576 100 F HA 0.707 5.199 4.527 -0.058 0.000 0.313 100 F C -0.937 174.876 175.800 0.021 0.000 1.078 100 F CA -1.931 56.091 58.000 0.037 0.000 0.921 100 F CB 1.097 40.121 39.000 0.040 0.000 1.232 100 F HN -0.231 nan 8.300 nan 0.000 0.459 101 N N 3.263 122.081 118.700 0.196 0.000 2.462 101 N HA 0.149 4.856 4.740 -0.056 0.000 0.242 101 N C 0.454 176.111 175.510 0.245 0.000 1.010 101 N CA -0.259 52.870 53.050 0.132 0.000 0.939 101 N CB 1.214 39.758 38.487 0.094 0.000 1.127 101 N HN 0.920 nan 8.380 nan 0.000 0.509 102 I N 3.427 124.146 120.570 0.249 0.000 2.493 102 I HA -0.165 3.971 4.170 -0.056 0.000 0.254 102 I C 1.290 177.505 176.117 0.164 0.000 1.160 102 I CA 1.214 62.663 61.300 0.249 0.000 1.445 102 I CB -0.043 38.047 38.000 0.150 0.000 1.086 102 I HN 0.506 nan 8.210 nan 0.000 0.433 103 D N 0.346 120.820 120.400 0.123 0.000 2.097 103 D HA -0.164 4.442 4.640 -0.056 0.000 0.195 103 D C 2.353 178.718 176.300 0.107 0.000 0.989 103 D CA 1.599 55.661 54.000 0.104 0.000 0.827 103 D CB -0.193 40.659 40.800 0.088 0.000 0.966 103 D HN 0.371 nan 8.370 nan 0.000 0.456 104 I N 0.739 121.375 120.570 0.111 0.000 2.142 104 I HA -0.256 3.880 4.170 -0.056 0.000 0.240 104 I C 2.490 178.677 176.117 0.115 0.000 1.078 104 I CA 0.823 62.181 61.300 0.096 0.000 1.343 104 I CB -0.209 37.846 38.000 0.092 0.000 1.046 104 I HN -0.035 nan 8.210 nan 0.000 0.405 105 L N 0.238 121.555 121.223 0.157 0.000 2.046 105 L HA -0.223 4.083 4.340 -0.056 0.000 0.208 105 L C 2.347 179.395 176.870 0.297 0.000 1.077 105 L CA 1.202 56.172 54.840 0.217 0.000 0.747 105 L CB -0.838 41.339 42.059 0.197 0.000 0.896 105 L HN 0.310 nan 8.230 nan 0.000 0.432 106 N N 0.130 118.977 118.700 0.246 0.000 2.104 106 N HA -0.247 4.460 4.740 -0.056 0.000 0.190 106 N C 1.807 177.481 175.510 0.273 0.000 1.024 106 N CA 1.546 54.786 53.050 0.317 0.000 0.853 106 N CB -0.106 38.527 38.487 0.244 0.000 1.008 106 N HN 0.431 nan 8.380 nan 0.000 0.424 107 E N 0.874 121.170 120.200 0.159 0.000 2.072 107 E HA -0.151 4.165 4.350 -0.056 0.000 0.191 107 E C 1.812 178.459 176.600 0.078 0.000 0.985 107 E CA 0.973 57.431 56.400 0.096 0.000 0.801 107 E CB 0.058 29.790 29.700 0.053 0.000 0.750 107 E HN 0.379 nan 8.360 nan 0.000 0.452 108 Q N -0.593 119.234 119.800 0.046 0.000 2.061 108 Q HA -0.185 4.122 4.340 -0.056 0.000 0.204 108 Q C 2.028 177.955 176.000 -0.122 0.000 0.984 108 Q CA 1.912 57.660 55.803 -0.092 0.000 0.846 108 Q CB -0.217 28.387 28.738 -0.224 0.000 0.902 108 Q HN 0.358 nan 8.270 nan 0.000 0.421 109 F N 0.176 120.159 119.950 0.055 0.000 2.259 109 F HA -0.081 4.412 4.527 -0.056 0.000 0.298 109 F C 2.399 178.285 175.800 0.143 0.000 1.088 109 F CA 0.579 58.618 58.000 0.065 0.000 1.358 109 F CB -0.008 38.948 39.000 -0.074 0.000 1.040 109 F HN -0.068 nan 8.300 nan 0.000 0.505 110 R N 0.622 121.320 120.500 0.330 0.000 2.081 110 R HA -0.115 4.192 4.340 -0.056 0.000 0.235 110 R C 2.266 178.627 176.300 0.102 0.000 1.131 110 R CA 1.068 57.276 56.100 0.179 0.000 0.960 110 R CB -1.309 29.035 30.300 0.073 0.000 0.856 110 R HN 0.345 nan 8.270 nan 0.000 0.436 111 L N 1.249 122.514 121.223 0.070 0.000 2.129 111 L HA -0.213 4.094 4.340 -0.056 0.000 0.212 111 L C 1.902 178.794 176.870 0.038 0.000 1.087 111 L CA 1.292 56.152 54.840 0.033 0.000 0.757 111 L CB -0.307 41.755 42.059 0.005 0.000 0.896 111 L HN 0.120 nan 8.230 nan 0.000 0.434 112 Q N -0.844 118.991 119.800 0.059 0.000 2.360 112 Q HA 0.009 4.316 4.340 -0.056 0.000 0.202 112 Q C 0.257 176.320 176.000 0.105 0.000 0.915 112 Q CA -0.036 55.810 55.803 0.072 0.000 0.943 112 Q CB -0.340 28.444 28.738 0.078 0.000 1.064 112 Q HN 0.361 nan 8.270 nan 0.000 0.511 113 N N 1.356 120.126 118.700 0.115 0.000 2.714 113 N HA -0.130 4.576 4.740 -0.056 0.000 0.253 113 N C -1.210 174.390 175.510 0.150 0.000 1.024 113 N CA 0.696 53.813 53.050 0.112 0.000 0.726 113 N CB -1.170 37.358 38.487 0.070 0.000 0.908 113 N HN 0.079 nan 8.380 nan 0.000 0.542 114 T N 1.269 115.958 114.554 0.224 0.000 2.888 114 T HA 0.190 4.507 4.350 -0.056 0.000 0.301 114 T C 0.403 175.214 174.700 0.187 0.000 1.001 114 T CA 0.380 62.634 62.100 0.257 0.000 1.147 114 T CB 0.491 69.575 68.868 0.359 0.000 0.931 114 T HN 0.232 nan 8.240 nan 0.000 0.541 115 T N 5.014 119.670 114.554 0.170 0.000 2.771 115 T HA 0.472 4.789 4.350 -0.056 0.000 0.281 115 T C 0.080 174.870 174.700 0.150 0.000 0.982 115 T CA -0.714 61.464 62.100 0.129 0.000 0.978 115 T CB 0.562 69.502 68.868 0.120 0.000 0.930 115 T HN 0.353 nan 8.240 nan 0.000 0.447 116 I N 3.028 123.650 120.570 0.086 0.000 2.312 116 I HA 0.390 4.527 4.170 -0.056 0.000 0.290 116 I C 0.994 177.175 176.117 0.107 0.000 1.008 116 I CA -0.540 60.816 61.300 0.093 0.000 1.226 116 I CB 0.919 38.892 38.000 -0.044 0.000 1.371 116 I HN 0.701 nan 8.210 nan 0.000 0.468 117 G N 6.437 115.315 108.800 0.131 0.000 2.372 117 G HA2 0.490 4.416 3.960 -0.056 0.000 0.283 117 G HA3 0.490 4.416 3.960 -0.056 0.000 0.283 117 G C -1.049 173.903 174.900 0.087 0.000 1.177 117 G CA -0.296 44.875 45.100 0.118 0.000 0.842 117 G HN 0.442 nan 8.290 nan 0.000 0.503 118 L N 2.554 123.810 121.223 0.056 0.000 2.343 118 L HA 0.626 4.932 4.340 -0.056 0.000 0.278 118 L C 0.500 177.427 176.870 0.096 0.000 0.996 118 L CA -0.571 54.282 54.840 0.022 0.000 0.831 118 L CB 1.831 43.817 42.059 -0.122 0.000 1.232 118 L HN 0.631 nan 8.230 nan 0.000 0.413 119 T N 2.137 116.722 114.554 0.051 0.000 2.867 119 T HA 0.760 5.077 4.350 -0.056 0.000 0.282 119 T C -0.616 174.111 174.700 0.044 0.000 1.000 119 T CA -0.728 61.443 62.100 0.119 0.000 1.042 119 T CB 1.659 70.615 68.868 0.147 0.000 0.973 119 T HN 0.554 nan 8.240 nan 0.000 0.465 120 V N 3.321 123.232 119.914 -0.006 0.000 2.888 120 V HA 0.670 4.757 4.120 -0.056 0.000 0.309 120 V C -1.869 174.130 176.094 -0.158 0.000 1.114 120 V CA -1.173 61.067 62.300 -0.101 0.000 0.940 120 V CB 1.803 33.398 31.823 -0.381 0.000 1.021 120 V HN 0.913 nan 8.190 nan 0.000 0.426 121 F N 4.710 124.624 119.950 -0.060 0.000 2.420 121 F HA 0.808 5.301 4.527 -0.056 0.000 0.342 121 F C 0.588 176.361 175.800 -0.046 0.000 1.113 121 F CA -0.309 57.677 58.000 -0.022 0.000 1.059 121 F CB 2.040 40.974 39.000 -0.110 0.000 1.128 121 F HN 0.619 nan 8.300 nan 0.000 0.475 122 A N 5.672 128.577 122.820 0.140 0.000 2.763 122 A HA 0.693 4.980 4.320 -0.056 0.000 0.325 122 A C -0.826 176.861 177.584 0.172 0.000 1.209 122 A CA -0.298 51.835 52.037 0.159 0.000 0.764 122 A CB -0.205 18.856 19.000 0.102 0.000 1.120 122 A HN 0.727 nan 8.150 nan 0.000 0.463 123 I N 2.003 122.688 120.570 0.192 0.000 2.441 123 I HA 0.369 4.506 4.170 -0.056 0.000 0.295 123 I C 0.552 176.796 176.117 0.211 0.000 0.994 123 I CA -0.458 60.939 61.300 0.161 0.000 1.144 123 I CB 1.856 39.928 38.000 0.120 0.000 1.314 123 I HN 0.887 nan 8.210 nan 0.000 0.445 124 K N 3.472 123.966 120.400 0.157 0.000 1.791 124 K HA -0.325 3.961 4.320 -0.056 0.000 0.140 124 K C 1.300 177.988 176.600 0.147 0.000 1.312 124 K CA 1.974 58.348 56.287 0.145 0.000 0.382 124 K CB -0.714 31.878 32.500 0.155 0.000 0.635 124 K HN 0.790 nan 8.250 nan 0.000 0.838 125 K N 0.624 121.107 120.400 0.139 0.000 2.281 125 K HA -0.187 4.100 4.320 -0.056 0.000 0.203 125 K C 1.875 178.471 176.600 -0.007 0.000 1.046 125 K CA 2.353 58.653 56.287 0.022 0.000 0.938 125 K CB -0.314 32.154 32.500 -0.054 0.000 0.737 125 K HN 0.419 nan 8.250 nan 0.000 0.458 126 Y N 1.959 122.339 120.300 0.133 0.000 2.497 126 Y HA -0.126 4.390 4.550 -0.057 0.000 0.292 126 Y C 2.411 178.428 175.900 0.196 0.000 1.137 126 Y CA 0.784 59.060 58.100 0.294 0.000 1.285 126 Y CB -0.413 38.209 38.460 0.269 0.000 0.991 126 Y HN 0.068 nan 8.280 nan 0.000 0.556 127 V N -2.232 117.791 119.914 0.180 0.000 2.568 127 V HA -0.261 3.826 4.120 -0.056 0.000 0.253 127 V C 2.247 178.345 176.094 0.006 0.000 1.072 127 V CA 1.608 63.961 62.300 0.088 0.000 1.084 127 V CB -1.361 30.491 31.823 0.047 0.000 0.676 127 V HN 0.292 nan 8.190 nan 0.000 0.469 128 A N -0.264 122.479 122.820 -0.128 0.000 2.125 128 A HA 0.038 4.325 4.320 -0.056 0.000 0.219 128 A C 1.871 179.276 177.584 -0.299 0.000 1.156 128 A CA 1.657 53.529 52.037 -0.274 0.000 0.671 128 A CB -0.898 17.834 19.000 -0.446 0.000 0.794 128 A HN 0.631 nan 8.150 nan 0.000 0.459 129 F N -0.658 119.297 119.950 0.009 0.000 2.615 129 F HA 0.096 4.591 4.527 -0.054 0.000 0.297 129 F C 1.831 177.687 175.800 0.094 0.000 1.124 129 F CA 0.293 58.320 58.000 0.045 0.000 1.451 129 F CB -0.155 38.879 39.000 0.058 0.000 1.103 129 F HN 0.108 nan 8.300 nan 0.000 0.569 130 L N 0.278 121.624 121.223 0.205 0.000 2.131 130 L HA -0.232 4.075 4.340 -0.056 0.000 0.210 130 L C 2.594 179.571 176.870 0.178 0.000 1.092 130 L CA 1.396 56.336 54.840 0.167 0.000 0.759 130 L CB -0.470 41.630 42.059 0.068 0.000 0.903 130 L HN 0.106 nan 8.230 nan 0.000 0.435 131 K N 0.326 120.795 120.400 0.114 0.000 2.001 131 K HA -0.218 4.069 4.320 -0.056 0.000 0.208 131 K C 2.183 178.848 176.600 0.108 0.000 1.048 131 K CA 1.368 57.700 56.287 0.075 0.000 0.932 131 K CB -0.102 32.419 32.500 0.035 0.000 0.715 131 K HN 0.087 nan 8.250 nan 0.000 0.437 132 L N 1.003 122.312 121.223 0.144 0.000 2.093 132 L HA -0.083 4.223 4.340 -0.056 0.000 0.208 132 L C 2.077 179.070 176.870 0.206 0.000 1.085 132 L CA 1.428 56.360 54.840 0.155 0.000 0.755 132 L CB -0.663 41.493 42.059 0.163 0.000 0.904 132 L HN 0.246 nan 8.230 nan 0.000 0.435 133 F N -0.275 119.760 119.950 0.141 0.000 2.065 133 F HA -0.284 4.208 4.527 -0.057 0.000 0.298 133 F C 2.077 177.964 175.800 0.145 0.000 1.112 133 F CA 2.115 60.225 58.000 0.183 0.000 1.212 133 F CB -0.304 38.787 39.000 0.151 0.000 0.975 133 F HN 0.035 nan 8.300 nan 0.000 0.476 134 L N -0.177 121.154 121.223 0.180 0.000 2.093 134 L HA -0.172 4.134 4.340 -0.056 0.000 0.208 134 L C 2.395 179.199 176.870 -0.110 0.000 1.085 134 L CA 1.562 56.348 54.840 -0.089 0.000 0.755 134 L CB -0.759 41.223 42.059 -0.128 0.000 0.904 134 L HN 0.196 nan 8.230 nan 0.000 0.435 135 E N -0.313 119.875 120.200 -0.021 0.000 2.072 135 E HA -0.193 4.123 4.350 -0.056 0.000 0.191 135 E C 2.176 178.773 176.600 -0.005 0.000 0.985 135 E CA 1.870 58.262 56.400 -0.013 0.000 0.801 135 E CB -0.065 29.647 29.700 0.020 0.000 0.750 135 E HN 0.580 nan 8.360 nan 0.000 0.452 136 T N -1.013 113.571 114.554 0.051 0.000 2.904 136 T HA 0.052 4.369 4.350 -0.056 0.000 0.267 136 T C 2.088 176.799 174.700 0.018 0.000 1.059 136 T CA 0.809 62.997 62.100 0.146 0.000 1.137 136 T CB -0.093 68.956 68.868 0.302 0.000 0.879 136 T HN 0.126 nan 8.240 nan 0.000 0.467 137 A N 1.917 124.616 122.820 -0.201 0.000 1.933 137 A HA -0.084 4.203 4.320 -0.056 0.000 0.218 137 A C 2.434 179.871 177.584 -0.246 0.000 1.175 137 A CA 1.376 53.033 52.037 -0.634 0.000 0.628 137 A CB -0.575 18.091 19.000 -0.557 0.000 0.814 137 A HN 0.426 nan 8.150 nan 0.000 0.444 138 E N 0.290 120.431 120.200 -0.099 0.000 2.160 138 E HA -0.166 4.151 4.350 -0.056 0.000 0.195 138 E C 1.823 178.351 176.600 -0.120 0.000 0.991 138 E CA 1.265 57.638 56.400 -0.044 0.000 0.810 138 E CB -0.218 29.463 29.700 -0.030 0.000 0.742 138 E HN 0.676 nan 8.360 nan 0.000 0.466 139 K N -0.682 119.600 120.400 -0.196 0.000 2.243 139 K HA -0.015 4.272 4.320 -0.056 0.000 0.201 139 K C 1.574 177.859 176.600 -0.526 0.000 1.051 139 K CA 0.683 56.748 56.287 -0.370 0.000 0.970 139 K CB 0.240 32.436 32.500 -0.508 0.000 0.755 139 K HN 0.205 nan 8.250 nan 0.000 0.465 140 H N -2.031 116.961 119.070 -0.130 0.000 3.205 140 H HA 0.099 4.622 4.556 -0.054 0.000 0.252 140 H C -0.483 174.682 175.328 -0.271 0.000 1.015 140 H CA -0.267 55.700 56.048 -0.134 0.000 1.192 140 H CB 0.418 30.176 29.762 -0.006 0.000 1.474 140 H HN -0.027 nan 8.280 nan 0.000 0.484 141 F N 3.373 123.013 119.950 -0.516 0.000 2.371 141 F HA 0.260 4.753 4.527 -0.057 0.000 0.363 141 F C 0.645 176.236 175.800 -0.349 0.000 1.122 141 F CA -0.601 57.047 58.000 -0.587 0.000 1.129 141 F CB 0.398 38.835 39.000 -0.938 0.000 1.173 141 F HN -0.052 nan 8.300 nan 0.000 0.489 142 M N 4.581 123.723 119.600 -0.764 0.000 2.682 142 M HA -0.187 4.260 4.480 -0.056 0.000 0.196 142 M C -0.398 175.777 176.300 -0.209 0.000 0.542 142 M CA 0.348 55.277 55.300 -0.619 0.000 0.593 142 M CB -2.889 29.165 32.600 -0.911 0.000 2.183 142 M HN 0.178 nan 8.290 nan 0.000 0.663 143 V N 0.541 120.367 119.914 -0.147 0.000 2.584 143 V HA 0.308 4.395 4.120 -0.056 0.000 0.303 143 V C 1.726 177.790 176.094 -0.051 0.000 1.035 143 V CA 1.665 63.921 62.300 -0.073 0.000 1.172 143 V CB 0.476 32.264 31.823 -0.057 0.000 0.896 143 V HN 0.943 nan 8.190 nan 0.000 0.486 144 G N 3.297 112.026 108.800 -0.118 0.000 2.232 144 G HA2 -0.162 3.765 3.960 -0.056 0.000 0.226 144 G HA3 -0.162 3.765 3.960 -0.056 0.000 0.226 144 G C 0.117 174.754 174.900 -0.440 0.000 0.996 144 G CA -0.010 44.940 45.100 -0.251 0.000 0.626 144 G HN 0.726 nan 8.290 nan 0.000 0.509 145 H N 0.104 119.111 119.070 -0.105 0.000 2.676 145 H HA 0.559 5.082 4.556 -0.055 0.000 0.352 145 H C 0.304 175.568 175.328 -0.107 0.000 1.193 145 H CA -0.708 55.279 56.048 -0.102 0.000 1.243 145 H CB 1.034 30.702 29.762 -0.156 0.000 1.751 145 H HN 0.140 nan 8.280 nan 0.000 0.567 146 R N 0.752 121.285 120.500 0.055 0.000 2.389 146 R HA 0.386 4.693 4.340 -0.056 0.000 0.295 146 R C -0.825 175.456 176.300 -0.031 0.000 1.075 146 R CA -0.348 55.752 56.100 -0.001 0.000 1.005 146 R CB 0.699 31.015 30.300 0.026 0.000 0.987 146 R HN 0.177 nan 8.270 nan 0.000 0.452 147 V N 2.690 122.546 119.914 -0.097 0.000 2.686 147 V HA 0.201 4.287 4.120 -0.056 0.000 0.306 147 V C -0.995 174.961 176.094 -0.230 0.000 1.065 147 V CA -0.789 61.409 62.300 -0.170 0.000 0.894 147 V CB 1.846 33.506 31.823 -0.272 0.000 1.004 147 V HN 0.787 nan 8.190 nan 0.000 0.424 148 H N 3.657 122.545 119.070 -0.304 0.000 2.708 148 H HA 0.551 5.073 4.556 -0.056 0.000 0.320 148 H C -1.297 173.673 175.328 -0.597 0.000 0.991 148 H CA -0.554 55.243 56.048 -0.417 0.000 1.243 148 H CB 0.809 30.359 29.762 -0.353 0.000 1.446 148 H HN 0.626 nan 8.280 nan 0.000 0.502 149 Y N 3.825 124.043 120.300 -0.137 0.000 2.319 149 Y HA 0.109 4.625 4.550 -0.057 0.000 0.328 149 Y C -0.566 175.109 175.900 -0.376 0.000 1.133 149 Y CA -0.177 57.822 58.100 -0.167 0.000 1.265 149 Y CB 0.476 38.901 38.460 -0.058 0.000 1.218 149 Y HN 0.565 nan 8.280 nan 0.000 0.508 150 Y N 1.641 121.982 120.300 0.069 0.000 2.388 150 Y HA 0.462 4.978 4.550 -0.056 0.000 0.328 150 Y C -0.655 175.119 175.900 -0.211 0.000 0.963 150 Y CA -1.132 56.883 58.100 -0.142 0.000 1.240 150 Y CB 1.094 39.420 38.460 -0.225 0.000 1.118 150 Y HN 0.248 nan 8.280 nan 0.000 0.484 151 V N 5.224 125.053 119.914 -0.142 0.000 2.334 151 V HA 0.219 4.306 4.120 -0.056 0.000 0.267 151 V C -0.465 175.439 176.094 -0.316 0.000 1.040 151 V CA -0.760 61.440 62.300 -0.167 0.000 0.866 151 V CB -0.358 31.400 31.823 -0.108 0.000 1.019 151 V HN 0.465 nan 8.190 nan 0.000 0.468 152 F N 3.299 123.004 119.950 -0.409 0.000 2.421 152 F HA 0.573 5.067 4.527 -0.055 0.000 0.358 152 F C 0.705 176.378 175.800 -0.212 0.000 1.115 152 F CA 0.110 57.856 58.000 -0.424 0.000 1.160 152 F CB 1.394 39.899 39.000 -0.825 0.000 1.123 152 F HN 0.436 nan 8.300 nan 0.000 0.508 153 T N 1.422 115.996 114.554 0.033 0.000 2.900 153 T HA 0.224 4.541 4.350 -0.056 0.000 0.303 153 T C 0.260 175.000 174.700 0.066 0.000 1.142 153 T CA -0.729 61.406 62.100 0.059 0.000 1.007 153 T CB 1.200 70.082 68.868 0.023 0.000 1.156 153 T HN 0.636 nan 8.240 nan 0.000 0.490 154 D N 1.847 122.294 120.400 0.079 0.000 2.350 154 D HA 0.040 4.646 4.640 -0.056 0.000 0.213 154 D C 0.259 176.587 176.300 0.046 0.000 1.031 154 D CA 0.333 54.373 54.000 0.067 0.000 0.861 154 D CB 0.308 41.153 40.800 0.075 0.000 0.926 154 D HN 0.557 nan 8.370 nan 0.000 0.520 155 Q N 0.425 120.249 119.800 0.039 0.000 2.907 155 Q HA 0.292 4.598 4.340 -0.056 0.000 0.262 155 Q C -2.149 173.858 176.000 0.011 0.000 0.997 155 Q CA -1.677 54.141 55.803 0.025 0.000 0.797 155 Q CB 2.070 30.824 28.738 0.027 0.000 1.228 155 Q HN -0.067 nan 8.270 nan 0.000 0.466 156 P HA -0.301 nan 4.420 nan 0.000 0.218 156 P C 0.959 178.253 177.300 -0.010 0.000 1.154 156 P CA 1.734 64.828 63.100 -0.010 0.000 0.872 156 P CB 0.314 32.008 31.700 -0.009 0.000 0.790 157 A N -0.888 121.929 122.820 -0.004 0.000 2.168 157 A HA 0.103 4.390 4.320 -0.056 0.000 0.215 157 A C 2.058 179.638 177.584 -0.006 0.000 1.152 157 A CA 1.408 53.442 52.037 -0.005 0.000 0.716 157 A CB -1.123 17.876 19.000 -0.003 0.000 0.794 157 A HN 0.213 nan 8.150 nan 0.000 0.465 158 A N -0.546 122.272 122.820 -0.003 0.000 2.251 158 A HA 0.427 4.713 4.320 -0.056 0.000 0.209 158 A C 0.628 178.209 177.584 -0.006 0.000 1.187 158 A CA 0.008 52.042 52.037 -0.004 0.000 0.823 158 A CB -0.276 18.724 19.000 0.001 0.000 0.846 158 A HN 0.200 nan 8.150 nan 0.000 0.486 159 V N 3.574 123.482 119.914 -0.010 0.000 2.446 159 V HA 0.154 4.241 4.120 -0.056 0.000 0.276 159 V C -1.862 174.221 176.094 -0.019 0.000 1.030 159 V CA -1.287 61.003 62.300 -0.017 0.000 1.033 159 V CB 0.284 32.091 31.823 -0.028 0.000 0.993 159 V HN 0.390 nan 8.190 nan 0.000 0.477 160 P HA 0.255 nan 4.420 nan 0.000 0.272 160 P C -0.556 176.728 177.300 -0.028 0.000 1.223 160 P CA -0.726 62.363 63.100 -0.019 0.000 0.784 160 P CB 0.758 32.451 31.700 -0.012 0.000 0.923 161 R N 1.407 121.892 120.500 -0.025 0.000 2.608 161 R HA 0.293 4.599 4.340 -0.056 0.000 0.277 161 R C -0.485 175.797 176.300 -0.030 0.000 1.341 161 R CA -0.271 55.813 56.100 -0.028 0.000 1.199 161 R CB -0.845 29.443 30.300 -0.021 0.000 1.156 161 R HN 0.244 nan 8.270 nan 0.000 0.558 162 V N 2.542 122.430 119.914 -0.044 0.000 2.498 162 V HA 0.149 4.236 4.120 -0.056 0.000 0.279 162 V C 0.462 176.531 176.094 -0.040 0.000 1.048 162 V CA -0.470 61.803 62.300 -0.046 0.000 0.967 162 V CB 1.709 33.490 31.823 -0.069 0.000 0.988 162 V HN 0.639 nan 8.190 nan 0.000 0.473 163 T N 7.253 121.790 114.554 -0.029 0.000 2.867 163 T HA 0.306 4.623 4.350 -0.056 0.000 0.297 163 T C -0.077 174.613 174.700 -0.016 0.000 0.989 163 T CA 0.131 62.218 62.100 -0.021 0.000 1.159 163 T CB -0.145 68.712 68.868 -0.018 0.000 0.928 163 T HN 0.332 nan 8.240 nan 0.000 0.538 164 L N 2.557 123.777 121.223 -0.006 0.000 2.334 164 L HA 0.577 4.884 4.340 -0.056 0.000 0.275 164 L C 1.325 178.197 176.870 0.003 0.000 1.036 164 L CA -1.174 53.677 54.840 0.018 0.000 0.807 164 L CB 1.056 43.142 42.059 0.046 0.000 1.231 164 L HN 0.720 nan 8.230 nan 0.000 0.438 165 G N 0.374 109.176 108.800 0.004 0.000 2.664 165 G HA2 0.119 4.045 3.960 -0.056 0.000 0.242 165 G HA3 0.119 4.045 3.960 -0.056 0.000 0.242 165 G C 0.064 174.950 174.900 -0.023 0.000 1.225 165 G CA -0.225 44.866 45.100 -0.016 0.000 0.849 165 G HN 0.541 nan 8.290 nan 0.000 0.581 166 T N -0.890 113.645 114.554 -0.032 0.000 2.940 166 T HA 0.396 4.712 4.350 -0.056 0.000 0.309 166 T C 1.613 176.286 174.700 -0.045 0.000 1.056 166 T CA 1.730 63.809 62.100 -0.036 0.000 1.137 166 T CB 0.015 68.862 68.868 -0.035 0.000 0.976 166 T HN 2.056 nan 8.240 nan 0.000 0.547 167 G N 3.826 112.596 108.800 -0.049 0.000 2.143 167 G HA2 -0.213 3.714 3.960 -0.056 0.000 0.249 167 G HA3 -0.213 3.713 3.960 -0.056 0.000 0.249 167 G C 0.069 174.923 174.900 -0.077 0.000 0.981 167 G CA 0.280 45.347 45.100 -0.056 0.000 0.665 167 G HN 0.851 nan 8.290 nan 0.000 0.528 168 R N 0.168 120.620 120.500 -0.080 0.000 2.621 168 R HA 0.635 4.942 4.340 -0.056 0.000 0.292 168 R C 0.030 176.265 176.300 -0.108 0.000 0.969 168 R CA -0.669 55.371 56.100 -0.100 0.000 0.887 168 R CB 1.564 31.845 30.300 -0.032 0.000 1.180 168 R HN 0.568 nan 8.270 nan 0.000 0.450 169 Q N 2.608 122.284 119.800 -0.206 0.000 2.501 169 Q HA 0.637 4.944 4.340 -0.056 0.000 0.288 169 Q C -1.561 174.341 176.000 -0.164 0.000 1.051 169 Q CA -1.102 54.548 55.803 -0.255 0.000 0.788 169 Q CB 2.549 30.997 28.738 -0.483 0.000 1.469 169 Q HN 0.509 nan 8.270 nan 0.000 0.416 170 L N 0.734 121.917 121.223 -0.068 0.000 2.410 170 L HA 0.641 4.947 4.340 -0.056 0.000 0.270 170 L C -1.500 175.384 176.870 0.024 0.000 0.983 170 L CA -0.275 54.595 54.840 0.050 0.000 0.822 170 L CB 2.546 44.633 42.059 0.046 0.000 1.285 170 L HN 0.814 nan 8.230 nan 0.000 0.409 171 S N 3.041 118.772 115.700 0.052 0.000 2.482 171 S HA 0.575 5.011 4.470 -0.056 0.000 0.303 171 S C -0.689 173.878 174.600 -0.054 0.000 1.091 171 S CA -0.565 57.663 58.200 0.046 0.000 1.057 171 S CB 1.958 65.246 63.200 0.147 0.000 1.031 171 S HN 0.386 nan 8.310 nan 0.000 0.485 172 V N 4.508 124.377 119.914 -0.075 0.000 2.432 172 V HA 0.340 4.426 4.120 -0.056 0.000 0.271 172 V C -0.382 175.582 176.094 -0.217 0.000 1.046 172 V CA -0.372 61.846 62.300 -0.137 0.000 0.945 172 V CB 0.394 32.167 31.823 -0.082 0.000 0.992 172 V HN 0.676 nan 8.190 nan 0.000 0.471 173 L N 4.631 125.614 121.223 -0.400 0.000 2.294 173 L HA 0.530 4.837 4.340 -0.056 0.000 0.283 173 L C 0.261 176.962 176.870 -0.281 0.000 1.015 173 L CA -0.304 54.228 54.840 -0.515 0.000 0.831 173 L CB 1.489 42.797 42.059 -1.251 0.000 1.217 173 L HN 0.618 nan 8.230 nan 0.000 0.420 174 E N 2.499 122.634 120.200 -0.108 0.000 2.316 174 E HA 0.327 4.643 4.350 -0.056 0.000 0.275 174 E C -1.009 175.631 176.600 0.066 0.000 1.029 174 E CA -0.224 56.172 56.400 -0.008 0.000 0.871 174 E CB 1.834 31.543 29.700 0.014 0.000 1.022 174 E HN 0.395 nan 8.360 nan 0.000 0.418 186 M N 1.323 120.884 119.600 -0.065 0.000 2.595 186 M HA 0.292 4.738 4.480 -0.056 0.000 0.248 186 M C 1.598 177.835 176.300 -0.105 0.000 1.119 186 M CA 0.527 55.806 55.300 -0.036 0.000 1.079 186 M CB -0.002 32.612 32.600 0.023 0.000 1.472 186 M HN 0.372 nan 8.290 nan 0.000 0.501 187 R N -0.687 119.715 120.500 -0.164 0.000 2.090 187 R HA 0.023 4.329 4.340 -0.056 0.000 0.219 187 R C 2.228 178.330 176.300 -0.329 0.000 1.100 187 R CA 0.685 56.663 56.100 -0.204 0.000 0.991 187 R CB -0.424 29.782 30.300 -0.158 0.000 0.893 187 R HN 0.303 nan 8.270 nan 0.000 0.443 188 R N 1.014 121.210 120.500 -0.507 0.000 2.080 188 R HA -0.149 4.158 4.340 -0.056 0.000 0.236 188 R C 1.899 178.035 176.300 -0.274 0.000 1.137 188 R CA 1.710 57.380 56.100 -0.717 0.000 0.943 188 R CB -0.111 29.760 30.300 -0.715 0.000 0.846 188 R HN 0.111 nan 8.270 nan 0.000 0.431 189 M N 1.174 120.666 119.600 -0.181 0.000 2.067 189 M HA -0.172 4.275 4.480 -0.056 0.000 0.260 189 M C 2.265 178.468 176.300 -0.163 0.000 1.069 189 M CA 1.954 57.192 55.300 -0.102 0.000 1.117 189 M CB -1.257 31.295 32.600 -0.081 0.000 1.334 189 M HN 0.356 nan 8.290 nan 0.000 0.407 190 E N 0.244 120.232 120.200 -0.352 0.000 2.051 190 E HA -0.208 4.108 4.350 -0.056 0.000 0.192 190 E C 1.995 178.445 176.600 -0.251 0.000 0.991 190 E CA 1.453 57.477 56.400 -0.627 0.000 0.799 190 E CB -0.129 28.987 29.700 -0.975 0.000 0.748 190 E HN 0.489 nan 8.360 nan 0.000 0.449 191 M N 0.249 119.774 119.600 -0.126 0.000 2.229 191 M HA -0.071 4.376 4.480 -0.056 0.000 0.264 191 M C 2.334 178.713 176.300 0.132 0.000 1.063 191 M CA 1.094 56.428 55.300 0.057 0.000 1.114 191 M CB -0.136 32.517 32.600 0.089 0.000 1.387 191 M HN 0.197 nan 8.290 nan 0.000 0.420 192 I N -0.751 119.866 120.570 0.078 0.000 2.353 192 I HA -0.234 3.903 4.170 -0.056 0.000 0.248 192 I C 2.742 178.976 176.117 0.195 0.000 1.119 192 I CA 0.954 62.387 61.300 0.222 0.000 1.417 192 I CB -0.364 37.761 38.000 0.208 0.000 1.078 192 I HN 0.282 nan 8.210 nan 0.000 0.421 193 S N 0.792 116.532 115.700 0.067 0.000 2.348 193 S HA -0.276 4.160 4.470 -0.056 0.000 0.221 193 S C 1.928 176.511 174.600 -0.028 0.000 1.033 193 S CA 2.167 60.378 58.200 0.018 0.000 1.010 193 S CB -0.329 62.857 63.200 -0.024 0.000 0.891 193 S HN 0.508 nan 8.310 nan 0.000 0.442 194 D N 0.034 120.393 120.400 -0.069 0.000 2.092 194 D HA -0.131 4.475 4.640 -0.056 0.000 0.193 194 D C 1.615 177.710 176.300 -0.342 0.000 0.994 194 D CA 1.570 55.451 54.000 -0.198 0.000 0.828 194 D CB -0.606 40.058 40.800 -0.227 0.000 0.963 194 D HN 0.501 nan 8.370 nan 0.000 0.450 195 F N 0.565 120.375 119.950 -0.233 0.000 2.456 195 F HA -0.007 4.486 4.527 -0.056 0.000 0.298 195 F C 2.727 177.922 175.800 -1.008 0.000 1.104 195 F CA 1.099 58.713 58.000 -0.643 0.000 1.435 195 F CB -0.284 38.290 39.000 -0.711 0.000 1.078 195 F HN 0.037 nan 8.300 nan 0.000 0.546 196 S N -0.629 114.939 115.700 -0.221 0.000 2.453 196 S HA -0.118 4.319 4.470 -0.056 0.000 0.231 196 S C 1.598 176.185 174.600 -0.023 0.000 1.005 196 S CA 1.015 59.288 58.200 0.122 0.000 0.949 196 S CB -0.395 63.004 63.200 0.332 0.000 0.774 196 S HN 0.502 nan 8.310 nan 0.000 0.510 197 E N 0.501 120.631 120.200 -0.116 0.000 2.250 197 E HA 0.092 4.409 4.350 -0.056 0.000 0.192 197 E C 1.976 178.492 176.600 -0.140 0.000 0.986 197 E CA 0.037 56.377 56.400 -0.100 0.000 0.849 197 E CB 0.174 29.818 29.700 -0.093 0.000 0.797 197 E HN 0.361 nan 8.360 nan 0.000 0.482 198 R N 0.975 121.330 120.500 -0.240 0.000 1.895 198 R HA 0.137 4.443 4.340 -0.056 0.000 0.164 198 R C 2.148 178.351 176.300 -0.162 0.000 1.151 198 R CA 0.318 56.282 56.100 -0.226 0.000 1.395 198 R CB -0.937 29.155 30.300 -0.346 0.000 0.735 198 R HN 0.023 nan 8.270 nan 0.000 0.568 199 R N 0.371 120.743 120.500 -0.212 0.000 2.112 199 R HA -0.127 4.179 4.340 -0.056 0.000 0.242 199 R C 2.338 178.661 176.300 0.039 0.000 1.137 199 R CA 1.624 57.665 56.100 -0.098 0.000 0.944 199 R CB -0.633 29.576 30.300 -0.151 0.000 0.857 199 R HN 0.215 nan 8.270 nan 0.000 0.435 200 F N 0.894 120.796 119.950 -0.079 0.000 2.171 200 F HA -0.141 4.352 4.527 -0.056 0.000 0.300 200 F C 2.366 178.154 175.800 -0.019 0.000 1.090 200 F CA 0.235 58.177 58.000 -0.096 0.000 1.293 200 F CB -1.252 37.670 39.000 -0.130 0.000 1.013 200 F HN -0.082 nan 8.300 nan 0.000 0.486 201 L N -0.349 120.964 121.223 0.151 0.000 2.056 201 L HA -0.422 3.885 4.340 -0.056 0.000 0.237 201 L C 2.346 179.254 176.870 0.062 0.000 1.106 201 L CA 2.608 57.497 54.840 0.081 0.000 0.829 201 L CB -1.288 40.794 42.059 0.038 0.000 0.924 201 L HN 0.422 nan 8.230 nan 0.000 0.447 202 S N -3.769 111.969 115.700 0.063 0.000 1.356 202 S HA -0.262 4.175 4.470 -0.056 0.000 0.252 202 S C 1.365 176.030 174.600 0.109 0.000 0.626 202 S CA 0.993 59.238 58.200 0.075 0.000 1.154 202 S CB -1.451 61.788 63.200 0.066 0.000 0.913 202 S HN 0.630 nan 8.310 nan 0.000 0.491 203 E N -0.091 120.202 120.200 0.154 0.000 2.447 203 E HA 0.414 4.730 4.350 -0.056 0.000 0.204 203 E C -0.471 176.249 176.600 0.199 0.000 0.977 203 E CA 0.542 57.064 56.400 0.203 0.000 0.950 203 E CB 1.593 31.461 29.700 0.279 0.000 0.975 203 E HN 0.265 nan 8.360 nan 0.000 0.496 204 V N 1.186 121.194 119.914 0.158 0.000 3.048 204 V HA 0.053 4.140 4.120 -0.056 0.000 0.303 204 V C -0.517 175.619 176.094 0.071 0.000 1.214 204 V CA -0.630 61.753 62.300 0.139 0.000 0.984 204 V CB 2.371 34.287 31.823 0.155 0.000 1.054 204 V HN 0.006 nan 8.190 nan 0.000 0.430 205 D N 1.467 121.900 120.400 0.054 0.000 2.277 205 D HA 0.095 4.701 4.640 -0.056 0.000 0.209 205 D C -0.465 175.624 176.300 -0.350 0.000 0.970 205 D CA 1.382 55.309 54.000 -0.120 0.000 0.874 205 D CB 0.603 41.347 40.800 -0.094 0.000 0.982 205 D HN 0.501 nan 8.370 nan 0.000 0.504 206 Y N -0.131 120.208 120.300 0.066 0.000 2.512 206 Y HA 0.497 5.013 4.550 -0.056 0.000 0.348 206 Y C -0.217 175.708 175.900 0.040 0.000 0.990 206 Y CA -0.803 57.336 58.100 0.065 0.000 1.033 206 Y CB 2.262 40.761 38.460 0.065 0.000 1.259 206 Y HN -0.323 nan 8.280 nan 0.000 0.461 207 L N 3.165 124.493 121.223 0.174 0.000 2.362 207 L HA 0.772 5.078 4.340 -0.056 0.000 0.275 207 L C -1.221 175.691 176.870 0.070 0.000 0.998 207 L CA -1.019 53.848 54.840 0.046 0.000 0.820 207 L CB 1.894 43.916 42.059 -0.063 0.000 1.270 207 L HN 0.381 nan 8.230 nan 0.000 0.415 208 V N 1.614 121.566 119.914 0.063 0.000 2.680 208 V HA 0.519 4.606 4.120 -0.056 0.000 0.309 208 V C -0.364 175.657 176.094 -0.121 0.000 1.052 208 V CA -0.569 61.782 62.300 0.085 0.000 0.908 208 V CB 2.062 34.091 31.823 0.344 0.000 1.001 208 V HN 0.739 nan 8.190 nan 0.000 0.431 209 S N 3.631 119.130 115.700 -0.335 0.000 2.659 209 S HA 0.802 5.238 4.470 -0.056 0.000 0.312 209 S C -0.838 173.564 174.600 -0.330 0.000 1.114 209 S CA -0.407 57.536 58.200 -0.428 0.000 1.063 209 S CB 1.215 63.886 63.200 -0.881 0.000 0.996 209 S HN 1.166 nan 8.310 nan 0.000 0.478 210 V N 1.466 121.288 119.914 -0.153 0.000 3.126 210 V HA 0.739 4.826 4.120 -0.056 0.000 0.314 210 V C -0.827 175.275 176.094 0.015 0.000 1.138 210 V CA -1.068 61.201 62.300 -0.052 0.000 1.034 210 V CB 1.587 33.382 31.823 -0.048 0.000 1.075 210 V HN 0.664 nan 8.190 nan 0.000 0.442 211 D N 0.409 120.832 120.400 0.037 0.000 2.313 211 D HA 0.357 4.964 4.640 -0.056 0.000 0.247 211 D C 0.620 176.857 176.300 -0.106 0.000 1.094 211 D CA 0.002 53.971 54.000 -0.051 0.000 0.925 211 D CB 2.053 42.799 40.800 -0.090 0.000 1.188 211 D HN 0.474 nan 8.370 nan 0.000 0.430 212 V N 1.138 120.928 119.914 -0.205 0.000 3.235 212 V HA -0.093 3.993 4.120 -0.056 0.000 0.259 212 V C 0.062 176.069 176.094 -0.144 0.000 1.133 212 V CA 0.709 62.805 62.300 -0.340 0.000 1.128 212 V CB -0.239 31.468 31.823 -0.194 0.000 0.757 212 V HN 0.484 nan 8.190 nan 0.000 0.469 213 D N 1.166 121.360 120.400 -0.344 0.000 2.845 213 D HA 0.277 4.884 4.640 -0.056 0.000 0.235 213 D C -0.078 175.969 176.300 -0.421 0.000 1.158 213 D CA 0.102 53.604 54.000 -0.831 0.000 0.990 213 D CB 0.079 40.103 40.800 -1.294 0.000 1.094 213 D HN 0.225 nan 8.370 nan 0.000 0.486 214 M N 0.784 120.287 119.600 -0.161 0.000 2.578 214 M HA 0.347 4.793 4.480 -0.056 0.000 0.276 214 M C -0.816 175.441 176.300 -0.071 0.000 1.245 214 M CA -0.491 54.618 55.300 -0.318 0.000 0.871 214 M CB 2.716 34.905 32.600 -0.685 0.000 1.722 214 M HN 0.274 nan 8.290 nan 0.000 0.473 215 E N 0.641 120.725 120.200 -0.193 0.000 2.340 215 E HA 0.711 5.027 4.350 -0.056 0.000 0.273 215 E C -1.724 174.875 176.600 -0.002 0.000 0.891 215 E CA -0.668 55.735 56.400 0.004 0.000 0.757 215 E CB 1.978 31.716 29.700 0.062 0.000 1.231 215 E HN 0.320 nan 8.360 nan 0.000 0.439 216 F N 1.271 121.319 119.950 0.163 0.000 2.399 216 F HA 0.403 4.898 4.527 -0.054 0.000 0.342 216 F C 1.589 177.378 175.800 -0.019 0.000 1.106 216 F CA -0.433 57.650 58.000 0.138 0.000 1.196 216 F CB 1.150 40.217 39.000 0.112 0.000 1.163 216 F HN 0.460 nan 8.300 nan 0.000 0.547 217 R N 0.070 120.514 120.500 -0.093 0.000 2.513 217 R HA 0.169 4.476 4.340 -0.056 0.000 0.245 217 R C -0.564 175.349 176.300 -0.644 0.000 0.908 217 R CA 0.045 55.987 56.100 -0.265 0.000 1.023 217 R CB 0.689 30.911 30.300 -0.131 0.000 1.338 217 R HN 0.590 nan 8.270 nan 0.000 0.575 218 D N -0.834 119.149 120.400 -0.695 0.000 2.677 218 D HA 0.051 4.657 4.640 -0.056 0.000 0.298 218 D C -1.402 174.851 176.300 -0.079 0.000 1.250 218 D CA -0.748 53.008 54.000 -0.408 0.000 0.888 218 D CB 1.198 41.919 40.800 -0.131 0.000 1.397 218 D HN -0.036 nan 8.370 nan 0.000 0.461 219 H N -0.096 119.018 119.070 0.073 0.000 3.157 219 H HA 0.323 4.845 4.556 -0.057 0.000 0.299 219 H C -0.836 174.575 175.328 0.138 0.000 0.961 219 H CA 0.699 56.842 56.048 0.157 0.000 1.428 219 H CB 0.241 30.097 29.762 0.155 0.000 1.459 219 H HN -0.091 nan 8.280 nan 0.000 0.566 220 V N 6.397 126.146 119.914 -0.275 0.000 2.380 220 V HA 0.501 4.587 4.120 -0.056 0.000 0.286 220 V C 0.723 176.483 176.094 -0.557 0.000 1.015 220 V CA 0.209 62.435 62.300 -0.123 0.000 0.834 220 V CB 1.120 33.165 31.823 0.370 0.000 1.009 220 V HN 1.039 nan 8.190 nan 0.000 0.428 221 G N 2.255 110.671 108.800 -0.641 0.000 3.243 221 G HA2 0.513 4.439 3.960 -0.056 0.000 0.248 221 G HA3 0.513 4.439 3.960 -0.056 0.000 0.248 221 G C 0.831 175.387 174.900 -0.573 0.000 1.267 221 G CA 0.226 44.957 45.100 -0.615 0.000 0.906 221 G HN 0.757 nan 8.290 nan 0.000 0.592 222 V N -0.370 119.167 119.914 -0.629 0.000 3.305 222 V HA 0.006 4.093 4.120 -0.056 0.000 0.269 222 V C 2.238 177.840 176.094 -0.819 0.000 1.157 222 V CA 2.063 63.774 62.300 -0.982 0.000 1.157 222 V CB -0.530 30.541 31.823 -1.252 0.000 0.772 222 V HN 0.733 nan 8.190 nan 0.000 0.498 223 E N 3.016 122.868 120.200 -0.580 0.000 2.273 223 E HA -0.275 4.041 4.350 -0.056 0.000 0.198 223 E C 1.945 178.161 176.600 -0.640 0.000 1.002 223 E CA 2.346 58.366 56.400 -0.634 0.000 0.828 223 E CB -0.665 28.315 29.700 -1.201 0.000 0.747 223 E HN 0.885 nan 8.360 nan 0.000 0.491 224 I N -1.711 118.417 120.570 -0.737 0.000 3.226 224 I HA 0.160 4.297 4.170 -0.056 0.000 0.277 224 I C 0.972 176.607 176.117 -0.804 0.000 1.243 224 I CA -0.250 60.495 61.300 -0.924 0.000 1.459 224 I CB -0.058 37.269 38.000 -1.121 0.000 1.093 224 I HN -0.160 nan 8.210 nan 0.000 0.453 225 L N 1.912 122.715 121.223 -0.698 0.000 2.380 225 L HA 0.455 4.761 4.340 -0.056 0.000 0.273 225 L C 0.200 176.936 176.870 -0.223 0.000 1.138 225 L CA 0.314 54.763 54.840 -0.652 0.000 0.832 225 L CB 1.062 42.333 42.059 -1.313 0.000 1.124 225 L HN 0.244 nan 8.230 nan 0.000 0.454 226 T N 1.862 116.450 114.554 0.057 0.000 2.800 226 T HA 0.169 4.486 4.350 -0.056 0.000 0.327 226 T C -2.381 172.566 174.700 0.411 0.000 1.838 226 T CA -0.667 61.593 62.100 0.267 0.000 1.024 226 T CB 1.315 70.287 68.868 0.174 0.000 1.755 226 T HN 0.205 nan 8.240 nan 0.000 0.507 227 P HA 0.106 nan 4.420 nan 0.000 0.216 227 P C -0.248 177.186 177.300 0.223 0.000 1.150 227 P CA 0.778 64.027 63.100 0.249 0.000 0.843 227 P CB 0.181 31.986 31.700 0.174 0.000 0.787 228 L N -1.382 119.978 121.223 0.229 0.000 2.588 228 L HA 0.489 4.796 4.340 -0.056 0.000 0.263 228 L C -1.574 175.422 176.870 0.211 0.000 0.935 228 L CA -1.296 53.639 54.840 0.159 0.000 0.891 228 L CB 0.968 43.105 42.059 0.131 0.000 1.318 228 L HN -0.133 nan 8.230 nan 0.000 0.409 229 F N 2.197 122.191 119.950 0.074 0.000 2.599 229 F HA 1.021 5.513 4.527 -0.058 0.000 0.311 229 F C 0.004 175.794 175.800 -0.016 0.000 1.076 229 F CA -0.408 57.594 58.000 0.004 0.000 0.937 229 F CB 1.534 40.485 39.000 -0.082 0.000 1.282 229 F HN 0.632 nan 8.300 nan 0.000 0.460 230 G N 0.060 108.932 108.800 0.120 0.000 2.788 230 G HA2 0.639 4.565 3.960 -0.056 0.000 0.293 230 G HA3 0.639 4.565 3.960 -0.056 0.000 0.293 230 G C -1.729 173.331 174.900 0.266 0.000 1.305 230 G CA -1.127 44.018 45.100 0.076 0.000 1.005 230 G HN 0.757 nan 8.290 nan 0.000 0.496 231 T N 0.854 115.587 114.554 0.298 0.000 2.848 231 T HA 0.403 4.719 4.350 -0.056 0.000 0.285 231 T C 0.109 174.935 174.700 0.209 0.000 0.995 231 T CA -0.343 61.843 62.100 0.144 0.000 0.970 231 T CB 1.334 70.255 68.868 0.088 0.000 0.976 231 T HN 0.361 nan 8.240 nan 0.000 0.441 232 L N 4.142 125.397 121.223 0.052 0.000 2.562 232 L HA 0.093 4.400 4.340 -0.056 0.000 0.271 232 L C 1.136 178.133 176.870 0.211 0.000 1.167 232 L CA -0.398 54.478 54.840 0.061 0.000 0.917 232 L CB -0.115 41.923 42.059 -0.036 0.000 1.187 232 L HN 0.622 nan 8.230 nan 0.000 0.482 233 H N 7.542 126.730 119.070 0.196 0.000 3.070 233 H HA 0.017 4.542 4.556 -0.052 0.000 0.313 233 H C -1.587 173.929 175.328 0.314 0.000 0.997 233 H CA -1.632 54.582 56.048 0.277 0.000 1.438 233 H CB 1.302 31.338 29.762 0.457 0.000 1.455 233 H HN 0.404 nan 8.280 nan 0.000 0.575 234 P HA -0.083 nan 4.420 nan 0.000 0.222 234 P C 1.071 178.568 177.300 0.329 0.000 1.147 234 P CA 0.787 64.074 63.100 0.311 0.000 0.790 234 P CB 0.448 32.022 31.700 -0.209 0.000 0.780 235 S N -1.842 114.039 115.700 0.303 0.000 2.528 235 S HA 0.169 4.605 4.470 -0.056 0.000 0.219 235 S C 0.903 175.161 174.600 -0.569 0.000 0.985 235 S CA 0.375 58.403 58.200 -0.286 0.000 0.914 235 S CB -0.445 62.343 63.200 -0.686 0.000 0.776 235 S HN 0.155 nan 8.310 nan 0.000 0.526 236 F N -0.594 119.420 119.950 0.107 0.000 2.798 236 F HA 0.237 4.724 4.527 -0.068 0.000 0.328 236 F C 1.212 177.127 175.800 0.191 0.000 1.098 236 F CA -0.864 57.156 58.000 0.034 0.000 1.172 236 F CB 0.085 38.990 39.000 -0.158 0.000 1.072 236 F HN 0.252 nan 8.300 nan 0.000 0.555 237 Y N -1.304 119.203 120.300 0.345 0.000 2.439 237 Y HA 0.230 4.804 4.550 0.040 0.000 0.292 237 Y C 1.900 178.012 175.900 0.352 0.000 1.130 237 Y CA 1.008 59.324 58.100 0.360 0.000 1.254 237 Y CB -1.073 37.584 38.460 0.328 0.000 1.000 237 Y HN -0.026 nan 8.280 nan 0.000 0.554 238 G N 0.121 108.719 108.800 -0.336 0.000 3.042 238 G HA2 0.119 4.046 3.960 -0.056 0.000 0.212 238 G HA3 0.119 4.046 3.960 -0.056 0.000 0.212 238 G C 0.016 174.918 174.900 0.004 0.000 1.166 238 G CA -0.062 44.939 45.100 -0.165 0.000 0.767 238 G HN 0.295 nan 8.290 nan 0.000 0.546 239 S N 0.045 115.826 115.700 0.135 0.000 2.610 239 S HA 0.508 4.944 4.470 -0.056 0.000 0.273 239 S C 0.408 174.974 174.600 -0.057 0.000 1.274 239 S CA -0.450 57.811 58.200 0.102 0.000 1.023 239 S CB 1.710 65.076 63.200 0.276 0.000 0.962 239 S HN 0.136 nan 8.310 nan 0.000 0.523 240 S N 0.756 116.334 115.700 -0.204 0.000 2.592 240 S HA 0.099 4.535 4.470 -0.056 0.000 0.271 240 S C 1.664 175.787 174.600 -0.796 0.000 1.326 240 S CA -0.714 57.278 58.200 -0.346 0.000 1.024 240 S CB 0.534 63.605 63.200 -0.215 0.000 0.921 240 S HN 0.731 nan 8.310 nan 0.000 0.527 241 R N 1.713 121.680 120.500 -0.889 0.000 2.152 241 R HA -0.112 4.195 4.340 -0.056 0.000 0.232 241 R C 1.027 176.918 176.300 -0.681 0.000 1.117 241 R CA 1.536 56.906 56.100 -1.216 0.000 0.981 241 R CB -0.404 29.633 30.300 -0.439 0.000 0.870 241 R HN 0.475 nan 8.270 nan 0.000 0.451 242 E N 1.639 121.609 120.200 -0.383 0.000 2.204 242 E HA -0.046 4.270 4.350 -0.056 0.000 0.194 242 E C 1.797 178.281 176.600 -0.194 0.000 0.989 242 E CA 1.310 57.592 56.400 -0.198 0.000 0.824 242 E CB -0.105 29.523 29.700 -0.122 0.000 0.756 242 E HN 0.524 nan 8.360 nan 0.000 0.477 243 A N 0.376 123.043 122.820 -0.256 0.000 2.238 243 A HA 0.112 4.399 4.320 -0.056 0.000 0.208 243 A C 0.215 177.708 177.584 -0.151 0.000 1.177 243 A CA -0.244 51.711 52.037 -0.137 0.000 0.804 243 A CB -0.470 18.495 19.000 -0.059 0.000 0.823 243 A HN 0.152 nan 8.150 nan 0.000 0.482 244 F N 0.777 120.451 119.950 -0.459 0.000 2.443 244 F HA 0.145 4.631 4.527 -0.068 0.000 0.353 244 F C 1.446 176.730 175.800 -0.860 0.000 1.101 244 F CA 0.009 57.431 58.000 -0.964 0.000 1.226 244 F CB 1.121 39.401 39.000 -1.200 0.000 1.140 244 F HN 0.142 nan 8.300 nan 0.000 0.557 245 T N 0.965 114.930 114.554 -0.983 0.000 3.607 245 T HA 0.217 4.534 4.350 -0.056 0.000 0.225 245 T C -0.185 174.555 174.700 0.067 0.000 0.904 245 T CA -0.351 61.525 62.100 -0.373 0.000 0.962 245 T CB -1.182 67.502 68.868 -0.307 0.000 1.221 245 T HN 0.356 nan 8.240 nan 0.000 0.641 246 Y N 0.865 121.241 120.300 0.126 0.000 2.426 246 Y HA 0.227 4.753 4.550 -0.039 0.000 0.344 246 Y C 1.166 177.143 175.900 0.128 0.000 1.256 246 Y CA -1.272 56.949 58.100 0.201 0.000 1.451 246 Y CB 0.519 39.063 38.460 0.140 0.000 1.342 246 Y HN 0.272 nan 8.280 nan 0.000 0.600 247 E N 1.675 122.034 120.200 0.265 0.000 2.351 247 E HA -0.001 4.316 4.350 -0.056 0.000 0.266 247 E C -0.020 176.705 176.600 0.209 0.000 1.031 247 E CA 0.063 56.553 56.400 0.150 0.000 0.911 247 E CB 0.490 30.218 29.700 0.045 0.000 0.986 247 E HN 0.387 nan 8.360 nan 0.000 0.446 248 R N 3.718 124.348 120.500 0.217 0.000 2.397 248 R HA 0.191 4.497 4.340 -0.056 0.000 0.241 248 R C -0.078 176.409 176.300 0.311 0.000 0.914 248 R CA 0.009 56.291 56.100 0.303 0.000 1.071 248 R CB 0.128 30.541 30.300 0.188 0.000 1.116 248 R HN 0.378 nan 8.270 nan 0.000 0.524 249 R N 1.704 122.305 120.500 0.167 0.000 2.202 249 R HA 0.210 4.516 4.340 -0.056 0.000 0.334 249 R C -1.721 174.461 176.300 -0.198 0.000 1.036 249 R CA -1.688 54.395 56.100 -0.027 0.000 0.878 249 R CB 0.947 31.233 30.300 -0.024 0.000 1.067 249 R HN -0.170 nan 8.270 nan 0.000 0.457 250 P HA -0.106 nan 4.420 nan 0.000 0.234 250 P C 0.275 177.381 177.300 -0.324 0.000 1.167 250 P CA 0.867 63.410 63.100 -0.928 0.000 0.763 250 P CB 0.413 31.556 31.700 -0.928 0.000 0.835 251 Q N -0.893 118.796 119.800 -0.185 0.000 2.378 251 Q HA 0.032 4.339 4.340 -0.056 0.000 0.205 251 Q C 1.005 176.989 176.000 -0.027 0.000 0.954 251 Q CA 0.509 56.261 55.803 -0.085 0.000 0.901 251 Q CB -0.373 28.326 28.738 -0.066 0.000 0.981 251 Q HN 0.077 nan 8.270 nan 0.000 0.483 252 S N 0.077 115.775 115.700 -0.002 0.000 2.480 252 S HA 0.075 4.512 4.470 -0.056 0.000 0.286 252 S C 0.885 175.538 174.600 0.090 0.000 1.180 252 S CA -0.610 57.620 58.200 0.050 0.000 1.075 252 S CB 0.736 63.961 63.200 0.042 0.000 0.996 252 S HN 0.148 nan 8.310 nan 0.000 0.487 253 Q N 3.016 122.883 119.800 0.111 0.000 2.325 253 Q HA -0.179 4.127 4.340 -0.056 0.000 0.211 253 Q C 1.649 177.713 176.000 0.106 0.000 0.988 253 Q CA 1.615 57.498 55.803 0.133 0.000 0.887 253 Q CB -0.385 28.459 28.738 0.176 0.000 0.915 253 Q HN 0.807 nan 8.270 nan 0.000 0.440 254 A N -0.363 122.456 122.820 -0.002 0.000 2.345 254 A HA 0.011 4.298 4.320 -0.056 0.000 0.225 254 A C 0.269 177.825 177.584 -0.047 0.000 1.243 254 A CA -0.525 51.425 52.037 -0.145 0.000 0.875 254 A CB -0.269 18.401 19.000 -0.550 0.000 0.929 254 A HN 0.295 nan 8.150 nan 0.000 0.502 255 Y N 0.979 121.234 120.300 -0.075 0.000 2.721 255 Y HA 0.345 4.862 4.550 -0.054 0.000 0.329 255 Y C -0.378 175.477 175.900 -0.075 0.000 1.211 255 Y CA -0.223 57.846 58.100 -0.051 0.000 1.512 255 Y CB -0.066 38.376 38.460 -0.029 0.000 1.249 255 Y HN 0.212 nan 8.280 nan 0.000 0.549 256 I N 9.616 129.799 120.570 -0.645 0.000 2.447 256 I HA 0.330 4.466 4.170 -0.056 0.000 0.287 256 I C -2.324 173.308 176.117 -0.808 0.000 1.023 256 I CA -2.347 58.512 61.300 -0.735 0.000 1.083 256 I CB 1.933 39.541 38.000 -0.652 0.000 1.245 256 I HN 0.522 nan 8.210 nan 0.000 0.434 257 P HA 0.073 nan 4.420 nan 0.000 0.272 257 P C 0.361 177.603 177.300 -0.096 0.000 1.240 257 P CA -0.538 62.327 63.100 -0.392 0.000 0.791 257 P CB 0.508 32.099 31.700 -0.182 0.000 0.978 258 K N 1.427 121.835 120.400 0.014 0.000 2.209 258 K HA -0.154 4.132 4.320 -0.056 0.000 0.204 258 K C 0.264 176.875 176.600 0.017 0.000 1.048 258 K CA 1.851 58.161 56.287 0.038 0.000 0.940 258 K CB -0.941 31.585 32.500 0.043 0.000 0.729 258 K HN 0.458 nan 8.250 nan 0.000 0.451 259 D N 0.418 120.821 120.400 0.004 0.000 2.358 259 D HA 0.116 4.722 4.640 -0.056 0.000 0.224 259 D C -0.279 176.021 176.300 -0.000 0.000 1.123 259 D CA -0.242 53.757 54.000 -0.002 0.000 0.833 259 D CB 0.148 40.946 40.800 -0.003 0.000 0.946 259 D HN 0.249 nan 8.370 nan 0.000 0.505 260 E N -0.364 119.845 120.200 0.014 0.000 2.343 260 E HA 0.619 4.935 4.350 -0.056 0.000 0.270 260 E C -0.604 176.068 176.600 0.120 0.000 0.895 260 E CA -1.166 55.240 56.400 0.010 0.000 0.767 260 E CB 2.359 32.015 29.700 -0.073 0.000 1.248 260 E HN 0.198 nan 8.360 nan 0.000 0.440 261 G N 2.276 111.148 108.800 0.119 0.000 2.957 261 G HA2 -0.082 3.844 3.960 -0.056 0.000 0.636 261 G HA3 -0.082 3.844 3.960 -0.056 0.000 0.636 261 G C -0.391 174.660 174.900 0.252 0.000 1.401 261 G CA -0.679 44.606 45.100 0.308 0.000 0.941 261 G HN 0.506 nan 8.290 nan 0.000 0.610 262 D N 0.478 120.996 120.400 0.196 0.000 2.214 262 D HA 0.198 4.805 4.640 -0.056 0.000 0.217 262 D C 0.694 176.844 176.300 -0.249 0.000 0.973 262 D CA 1.328 55.292 54.000 -0.060 0.000 0.880 262 D CB 0.293 41.146 40.800 0.087 0.000 1.031 262 D HN 0.350 nan 8.370 nan 0.000 0.468 263 F N -1.335 118.757 119.950 0.236 0.000 2.626 263 F HA 0.303 4.788 4.527 -0.069 0.000 0.311 263 F C -0.880 174.563 175.800 -0.595 0.000 1.088 263 F CA -1.381 56.525 58.000 -0.157 0.000 0.949 263 F CB 1.959 40.674 39.000 -0.476 0.000 1.322 263 F HN -0.274 nan 8.300 nan 0.000 0.461 264 Y N 2.320 122.059 120.300 -0.934 0.000 2.454 264 Y HA 0.428 4.949 4.550 -0.049 0.000 0.345 264 Y C -1.179 174.501 175.900 -0.368 0.000 0.970 264 Y CA -0.946 56.615 58.100 -0.898 0.000 1.204 264 Y CB 0.130 37.678 38.460 -1.519 0.000 1.122 264 Y HN 0.360 nan 8.280 nan 0.000 0.514 265 Y N 5.850 125.935 120.300 -0.358 0.000 2.310 265 Y HA 0.277 4.801 4.550 -0.044 0.000 0.326 265 Y C 0.428 176.236 175.900 -0.154 0.000 1.151 265 Y CA -0.722 57.301 58.100 -0.129 0.000 1.195 265 Y CB 0.977 39.407 38.460 -0.050 0.000 1.210 265 Y HN 0.564 nan 8.280 nan 0.000 0.483 266 M N 1.893 121.622 119.600 0.215 0.000 2.235 266 M HA 0.309 4.756 4.480 -0.056 0.000 0.351 266 M C 1.229 177.646 176.300 0.195 0.000 1.178 266 M CA 0.239 55.641 55.300 0.170 0.000 1.143 266 M CB 0.961 33.559 32.600 -0.003 0.000 1.530 266 M HN 0.955 nan 8.290 nan 0.000 0.461 267 G N 2.184 111.087 108.800 0.171 0.000 2.598 267 G HA2 -0.007 3.919 3.960 -0.056 0.000 0.215 267 G HA3 -0.007 3.919 3.960 -0.056 0.000 0.215 267 G C 0.935 176.029 174.900 0.322 0.000 1.131 267 G CA 0.673 45.907 45.100 0.224 0.000 0.785 267 G HN 0.855 nan 8.290 nan 0.000 0.539 268 A N -0.555 122.409 122.820 0.239 0.000 2.238 268 A HA 0.551 4.837 4.320 -0.056 0.000 0.208 268 A C 0.230 178.008 177.584 0.323 0.000 1.177 268 A CA -0.076 52.080 52.037 0.198 0.000 0.804 268 A CB -0.201 18.843 19.000 0.073 0.000 0.823 268 A HN 0.410 nan 8.150 nan 0.000 0.482 269 F N 0.358 120.454 119.950 0.244 0.000 3.395 269 F HA 0.436 4.930 4.527 -0.056 0.000 0.382 269 F C -1.411 174.572 175.800 0.304 0.000 1.264 269 F CA -1.459 56.689 58.000 0.247 0.000 1.277 269 F CB 0.793 39.992 39.000 0.331 0.000 1.780 269 F HN 0.189 nan 8.300 nan 0.000 0.691 270 F N 3.005 123.192 119.950 0.395 0.000 2.662 270 F HA 1.030 5.523 4.527 -0.057 0.000 0.312 270 F C -0.431 175.065 175.800 -0.506 0.000 1.113 270 F CA -0.604 57.294 58.000 -0.170 0.000 0.951 270 F CB 1.659 40.555 39.000 -0.174 0.000 1.344 270 F HN 0.509 nan 8.300 nan 0.000 0.462 271 G N -0.740 107.375 108.800 -1.142 0.000 2.348 271 G HA2 0.693 4.620 3.960 -0.056 0.000 0.296 271 G HA3 0.693 4.620 3.960 -0.056 0.000 0.296 271 G C -0.809 173.740 174.900 -0.585 0.000 1.258 271 G CA 0.030 44.674 45.100 -0.761 0.000 0.868 271 G HN 2.194 nan 8.290 nan 0.000 0.488 272 G N -1.386 107.412 108.800 -0.003 0.000 2.362 272 G HA2 0.588 4.515 3.960 -0.056 0.000 0.288 272 G HA3 0.588 4.515 3.960 -0.056 0.000 0.288 272 G C 0.095 175.183 174.900 0.314 0.000 1.305 272 G CA 0.725 45.961 45.100 0.226 0.000 0.910 272 G HN 2.181 nan 8.290 nan 0.000 0.518 273 S N -0.870 114.964 115.700 0.223 0.000 2.580 273 S HA 0.331 4.767 4.470 -0.056 0.000 0.266 273 S C 1.637 176.232 174.600 -0.008 0.000 1.354 273 S CA 0.305 58.473 58.200 -0.054 0.000 1.008 273 S CB 1.400 64.541 63.200 -0.098 0.000 0.898 273 S HN 1.465 nan 8.310 nan 0.000 0.555 274 V N 1.819 121.702 119.914 -0.051 0.000 2.332 274 V HA -0.218 3.868 4.120 -0.056 0.000 0.248 274 V C 2.933 179.043 176.094 0.028 0.000 1.055 274 V CA 2.405 64.717 62.300 0.019 0.000 1.038 274 V CB -1.260 30.584 31.823 0.035 0.000 0.651 274 V HN 1.017 nan 8.190 nan 0.000 0.450 275 Q N -0.471 119.332 119.800 0.005 0.000 2.084 275 Q HA -0.233 4.074 4.340 -0.056 0.000 0.202 275 Q C 2.253 178.263 176.000 0.016 0.000 0.978 275 Q CA 1.749 57.558 55.803 0.010 0.000 0.844 275 Q CB -0.028 28.712 28.738 0.003 0.000 0.898 275 Q HN 0.600 nan 8.270 nan 0.000 0.426 276 E N -0.289 119.927 120.200 0.026 0.000 2.107 276 E HA -0.099 4.218 4.350 -0.056 0.000 0.191 276 E C 2.173 178.777 176.600 0.007 0.000 0.982 276 E CA 0.901 57.321 56.400 0.033 0.000 0.809 276 E CB -0.011 29.729 29.700 0.066 0.000 0.756 276 E HN 0.258 nan 8.360 nan 0.000 0.459 277 V N 1.999 121.927 119.914 0.024 0.000 2.343 277 V HA -0.298 3.788 4.120 -0.056 0.000 0.247 277 V C 2.368 178.469 176.094 0.012 0.000 1.051 277 V CA 1.948 64.268 62.300 0.033 0.000 1.036 277 V CB -0.681 31.184 31.823 0.070 0.000 0.654 277 V HN 0.277 nan 8.190 nan 0.000 0.451 278 Q N -0.100 119.714 119.800 0.023 0.000 2.084 278 Q HA -0.207 4.099 4.340 -0.056 0.000 0.202 278 Q C 2.425 178.401 176.000 -0.041 0.000 0.978 278 Q CA 1.568 57.378 55.803 0.011 0.000 0.844 278 Q CB -0.323 28.426 28.738 0.017 0.000 0.898 278 Q HN 0.577 nan 8.270 nan 0.000 0.426 279 R N 0.593 121.061 120.500 -0.053 0.000 2.075 279 R HA -0.072 4.235 4.340 -0.056 0.000 0.232 279 R C 2.413 178.579 176.300 -0.223 0.000 1.126 279 R CA 1.106 57.159 56.100 -0.078 0.000 0.963 279 R CB -0.402 29.883 30.300 -0.026 0.000 0.858 279 R HN 0.269 nan 8.270 nan 0.000 0.435 280 L N 0.897 121.882 121.223 -0.397 0.000 2.017 280 L HA -0.176 4.130 4.340 -0.056 0.000 0.208 280 L C 2.306 178.825 176.870 -0.585 0.000 1.073 280 L CA 2.093 56.348 54.840 -0.976 0.000 0.745 280 L CB -0.497 41.048 42.059 -0.857 0.000 0.894 280 L HN 0.332 nan 8.230 nan 0.000 0.432 281 T N -2.814 111.577 114.554 -0.273 0.000 2.812 281 T HA -0.206 4.111 4.350 -0.056 0.000 0.264 281 T C 1.976 176.622 174.700 -0.091 0.000 1.042 281 T CA 1.027 63.039 62.100 -0.146 0.000 1.140 281 T CB -0.439 68.424 68.868 -0.008 0.000 0.870 281 T HN 0.357 nan 8.240 nan 0.000 0.445 282 R N 1.660 122.118 120.500 -0.071 0.000 2.094 282 R HA -0.074 4.233 4.340 -0.056 0.000 0.239 282 R C 2.741 179.014 176.300 -0.045 0.000 1.137 282 R CA 1.740 57.828 56.100 -0.021 0.000 0.943 282 R CB -0.945 29.342 30.300 -0.021 0.000 0.850 282 R HN 0.460 nan 8.270 nan 0.000 0.433 283 A N 0.200 122.962 122.820 -0.098 0.000 1.917 283 A HA -0.226 4.060 4.320 -0.056 0.000 0.219 283 A C 2.501 180.049 177.584 -0.060 0.000 1.182 283 A CA 1.825 53.836 52.037 -0.042 0.000 0.633 283 A CB -0.976 18.078 19.000 0.091 0.000 0.819 283 A HN 0.644 nan 8.150 nan 0.000 0.448 284 C N -2.253 116.965 119.300 -0.136 0.000 2.475 284 C HA 0.030 4.457 4.460 -0.056 0.000 0.279 284 C C 2.608 177.504 174.990 -0.157 0.000 1.322 284 C CA 1.032 59.970 59.018 -0.134 0.000 1.734 284 C CB -1.373 26.268 27.740 -0.165 0.000 2.005 284 C HN 0.833 nan 8.230 nan 0.000 0.495 285 H N 1.265 120.225 119.070 -0.183 0.000 2.321 285 H HA -0.117 4.405 4.556 -0.056 0.000 0.300 285 H C 2.187 177.434 175.328 -0.136 0.000 1.087 285 H CA 1.933 57.888 56.048 -0.156 0.000 1.319 285 H CB -0.380 29.316 29.762 -0.110 0.000 1.379 285 H HN 0.505 nan 8.280 nan 0.000 0.501 286 Q N -0.320 119.315 119.800 -0.275 0.000 2.096 286 Q HA -0.119 4.188 4.340 -0.056 0.000 0.204 286 Q C 2.541 178.421 176.000 -0.199 0.000 0.982 286 Q CA 1.384 57.024 55.803 -0.272 0.000 0.850 286 Q CB -0.199 28.455 28.738 -0.141 0.000 0.901 286 Q HN 0.601 nan 8.270 nan 0.000 0.422 287 A N 0.636 123.369 122.820 -0.146 0.000 1.933 287 A HA -0.190 4.096 4.320 -0.056 0.000 0.218 287 A C 2.034 179.506 177.584 -0.186 0.000 1.175 287 A CA 1.406 53.385 52.037 -0.096 0.000 0.628 287 A CB -0.468 18.549 19.000 0.027 0.000 0.814 287 A HN 0.301 nan 8.150 nan 0.000 0.444 288 M N -1.270 118.094 119.600 -0.394 0.000 2.132 288 M HA -0.123 4.323 4.480 -0.056 0.000 0.263 288 M C 2.363 178.577 176.300 -0.142 0.000 1.065 288 M CA 1.610 56.706 55.300 -0.339 0.000 1.122 288 M CB -0.424 31.982 32.600 -0.323 0.000 1.365 288 M HN 0.421 nan 8.290 nan 0.000 0.411 289 M N -0.613 118.876 119.600 -0.184 0.000 2.086 289 M HA -0.185 4.262 4.480 -0.056 0.000 0.261 289 M C 2.170 178.419 176.300 -0.086 0.000 1.067 289 M CA 1.304 56.518 55.300 -0.142 0.000 1.116 289 M CB -0.584 31.880 32.600 -0.228 0.000 1.348 289 M HN 0.108 nan 8.290 nan 0.000 0.407 290 V N 0.508 120.372 119.914 -0.083 0.000 2.287 290 V HA -0.301 3.785 4.120 -0.056 0.000 0.248 290 V C 1.789 177.878 176.094 -0.007 0.000 1.053 290 V CA 2.107 64.384 62.300 -0.038 0.000 1.027 290 V CB -0.760 31.048 31.823 -0.025 0.000 0.646 290 V HN 0.396 nan 8.190 nan 0.000 0.447 291 D N -0.842 119.568 120.400 0.016 0.000 2.117 291 D HA -0.177 4.429 4.640 -0.056 0.000 0.197 291 D C 2.240 178.558 176.300 0.028 0.000 0.987 291 D CA 1.251 55.282 54.000 0.051 0.000 0.829 291 D CB -0.184 40.694 40.800 0.131 0.000 0.961 291 D HN 0.478 nan 8.370 nan 0.000 0.460 292 Q N -0.071 119.736 119.800 0.012 0.000 2.050 292 Q HA -0.129 4.178 4.340 -0.056 0.000 0.202 292 Q C 2.039 178.038 176.000 -0.001 0.000 0.980 292 Q CA 1.445 57.252 55.803 0.007 0.000 0.840 292 Q CB -0.111 28.625 28.738 -0.002 0.000 0.898 292 Q HN 0.223 nan 8.270 nan 0.000 0.424 293 A N 1.001 123.814 122.820 -0.011 0.000 2.024 293 A HA -0.175 4.112 4.320 -0.056 0.000 0.220 293 A C 1.359 178.939 177.584 -0.007 0.000 1.164 293 A CA 1.610 53.640 52.037 -0.012 0.000 0.643 293 A CB -0.340 18.649 19.000 -0.019 0.000 0.806 293 A HN 0.406 nan 8.150 nan 0.000 0.451 294 N N -0.762 117.936 118.700 -0.003 0.000 2.268 294 N HA 0.238 4.944 4.740 -0.056 0.000 0.204 294 N C 0.906 176.417 175.510 0.000 0.000 1.124 294 N CA 0.833 53.882 53.050 -0.002 0.000 0.838 294 N CB 0.250 38.736 38.487 -0.000 0.000 0.994 294 N HN 0.572 nan 8.380 nan 0.000 0.489 295 G N 1.220 110.022 108.800 0.003 0.000 2.246 295 G HA2 -0.270 3.657 3.960 -0.056 0.000 0.273 295 G HA3 -0.270 3.657 3.960 -0.056 0.000 0.273 295 G C -0.137 174.767 174.900 0.008 0.000 1.055 295 G CA 0.277 45.379 45.100 0.004 0.000 0.851 295 G HN 0.423 nan 8.290 nan 0.000 0.500 296 I N -1.090 119.491 120.570 0.017 0.000 2.686 296 I HA 0.704 4.841 4.170 -0.056 0.000 0.295 296 I C -1.218 174.927 176.117 0.046 0.000 1.114 296 I CA -1.299 60.014 61.300 0.022 0.000 1.038 296 I CB 2.127 40.135 38.000 0.014 0.000 1.238 296 I HN 0.060 nan 8.210 nan 0.000 0.420 297 E N 5.722 125.947 120.200 0.041 0.000 2.218 297 E HA 0.638 4.954 4.350 -0.056 0.000 0.263 297 E C -0.816 175.793 176.600 0.015 0.000 0.879 297 E CA -0.544 55.901 56.400 0.075 0.000 0.762 297 E CB 1.868 31.627 29.700 0.098 0.000 1.166 297 E HN 0.680 nan 8.360 nan 0.000 0.415 298 A N 3.700 126.547 122.820 0.045 0.000 2.531 298 A HA 0.052 4.339 4.320 -0.056 0.000 0.236 298 A C 1.450 178.900 177.584 -0.224 0.000 1.062 298 A CA 0.440 52.432 52.037 -0.075 0.000 0.760 298 A CB 0.464 19.369 19.000 -0.158 0.000 0.995 298 A HN 0.851 nan 8.150 nan 0.000 0.501 299 V N 1.981 121.750 119.914 -0.242 0.000 2.282 299 V HA -0.203 3.883 4.120 -0.056 0.000 0.249 299 V C 1.165 176.745 176.094 -0.856 0.000 1.057 299 V CA 2.087 64.102 62.300 -0.476 0.000 1.032 299 V CB -0.409 31.222 31.823 -0.319 0.000 0.645 299 V HN 0.864 nan 8.190 nan 0.000 0.447 300 W N -0.366 120.806 121.300 -0.214 0.000 2.764 300 W HA 0.455 5.085 4.660 -0.050 0.000 0.427 300 W C 1.087 177.565 176.519 -0.068 0.000 0.896 300 W CA 0.122 57.376 57.345 -0.153 0.000 2.307 300 W CB -0.228 29.285 29.460 0.088 0.000 1.192 300 W HN 0.572 nan 8.180 nan 0.000 0.731 301 H N -0.711 118.472 119.070 0.188 0.000 1.452 301 H HA -0.372 4.151 4.556 -0.055 0.000 0.090 301 H C 1.620 177.107 175.328 0.265 0.000 0.789 301 H CA 1.717 57.877 56.048 0.187 0.000 1.901 301 H CB -1.107 28.738 29.762 0.139 0.000 2.257 301 H HN 0.183 nan 8.280 nan 0.000 0.961 302 D N 0.789 121.396 120.400 0.346 0.000 2.263 302 D HA -0.139 4.467 4.640 -0.056 0.000 0.208 302 D C 1.684 178.088 176.300 0.174 0.000 0.971 302 D CA 1.784 55.923 54.000 0.233 0.000 0.867 302 D CB -0.547 40.297 40.800 0.073 0.000 0.929 302 D HN 0.704 nan 8.370 nan 0.000 0.492 303 E N 0.349 120.669 120.200 0.201 0.000 2.110 303 E HA -0.162 4.155 4.350 -0.056 0.000 0.193 303 E C 1.597 178.264 176.600 0.111 0.000 0.988 303 E CA 1.188 57.675 56.400 0.146 0.000 0.804 303 E CB 0.006 29.840 29.700 0.223 0.000 0.745 303 E HN 0.181 nan 8.360 nan 0.000 0.458 304 S N -0.041 115.753 115.700 0.156 0.000 2.368 304 S HA -0.136 4.300 4.470 -0.056 0.000 0.224 304 S C 1.708 176.254 174.600 -0.090 0.000 1.029 304 S CA 0.956 59.188 58.200 0.054 0.000 0.988 304 S CB -0.394 62.795 63.200 -0.018 0.000 0.838 304 S HN 0.461 nan 8.310 nan 0.000 0.462 305 H N 0.576 119.674 119.070 0.047 0.000 2.387 305 H HA -0.006 4.518 4.556 -0.054 0.000 0.299 305 H C 2.256 177.571 175.328 -0.021 0.000 1.090 305 H CA 1.282 57.338 56.048 0.012 0.000 1.332 305 H CB -0.575 29.188 29.762 0.001 0.000 1.386 305 H HN 0.244 nan 8.280 nan 0.000 0.516 306 L N 1.455 122.693 121.223 0.025 0.000 2.012 306 L HA -0.158 4.148 4.340 -0.056 0.000 0.210 306 L C 1.917 178.770 176.870 -0.029 0.000 1.073 306 L CA 1.541 56.316 54.840 -0.109 0.000 0.748 306 L CB -0.571 41.344 42.059 -0.241 0.000 0.891 306 L HN 0.125 nan 8.230 nan 0.000 0.431 307 N N -0.282 118.412 118.700 -0.009 0.000 2.223 307 N HA -0.221 4.486 4.740 -0.056 0.000 0.185 307 N C 1.816 177.303 175.510 -0.038 0.000 1.016 307 N CA 1.336 54.408 53.050 0.036 0.000 0.863 307 N CB -0.037 38.456 38.487 0.010 0.000 0.983 307 N HN 0.303 nan 8.380 nan 0.000 0.429 308 K N 0.672 121.034 120.400 -0.063 0.000 2.062 308 K HA -0.104 4.183 4.320 -0.056 0.000 0.205 308 K C 1.961 178.552 176.600 -0.015 0.000 1.051 308 K CA 0.875 57.105 56.287 -0.096 0.000 0.941 308 K CB -0.655 31.812 32.500 -0.054 0.000 0.719 308 K HN 0.132 nan 8.250 nan 0.000 0.440 309 Y N 0.619 120.890 120.300 -0.049 0.000 2.181 309 Y HA -0.070 4.446 4.550 -0.057 0.000 0.288 309 Y C 1.473 177.366 175.900 -0.011 0.000 1.146 309 Y CA 1.742 59.842 58.100 0.000 0.000 1.164 309 Y CB 0.066 38.491 38.460 -0.058 0.000 0.982 309 Y HN 0.009 nan 8.280 nan 0.000 0.515 310 L N -0.749 120.494 121.223 0.034 0.000 2.395 310 L HA -0.099 4.208 4.340 -0.056 0.000 0.218 310 L C 2.133 178.957 176.870 -0.076 0.000 1.130 310 L CA 0.202 54.989 54.840 -0.087 0.000 0.826 310 L CB -0.378 41.476 42.059 -0.342 0.000 0.941 310 L HN 0.293 nan 8.230 nan 0.000 0.451 311 L N -0.031 121.155 121.223 -0.061 0.000 2.017 311 L HA -0.148 4.158 4.340 -0.056 0.000 0.208 311 L C 2.691 179.402 176.870 -0.266 0.000 1.073 311 L CA 1.768 56.529 54.840 -0.132 0.000 0.745 311 L CB -0.417 41.538 42.059 -0.174 0.000 0.894 311 L HN 0.117 nan 8.230 nan 0.000 0.432 312 R N -1.132 119.174 120.500 -0.323 0.000 2.161 312 R HA 0.093 4.400 4.340 -0.056 0.000 0.213 312 R C 0.064 175.918 176.300 -0.743 0.000 1.055 312 R CA 0.522 56.324 56.100 -0.497 0.000 0.996 312 R CB -0.566 29.429 30.300 -0.508 0.000 0.901 312 R HN 0.502 nan 8.270 nan 0.000 0.456 313 H N 0.446 119.228 119.070 -0.480 0.000 2.791 313 H HA 0.287 4.809 4.556 -0.056 0.000 0.272 313 H C -0.669 174.456 175.328 -0.339 0.000 1.188 313 H CA -0.430 55.348 56.048 -0.451 0.000 1.436 313 H CB 0.874 30.216 29.762 -0.700 0.000 1.467 313 H HN -0.238 nan 8.280 nan 0.000 0.500 314 K N 4.286 124.505 120.400 -0.301 0.000 2.368 314 K HA 0.118 4.404 4.320 -0.056 0.000 0.282 314 K C -2.273 174.297 176.600 -0.050 0.000 1.035 314 K CA -1.635 54.407 56.287 -0.409 0.000 0.973 314 K CB 0.551 32.346 32.500 -1.174 0.000 0.957 314 K HN 0.390 nan 8.250 nan 0.000 0.474 315 P HA -0.032 nan 4.420 nan 0.000 0.272 315 P C 0.361 177.915 177.300 0.424 0.000 1.223 315 P CA -0.044 63.206 63.100 0.250 0.000 0.784 315 P CB 0.680 32.500 31.700 0.200 0.000 0.923 316 T N -1.362 113.374 114.554 0.305 0.000 3.129 316 T HA 0.177 4.494 4.350 -0.056 0.000 0.251 316 T C 0.511 175.345 174.700 0.223 0.000 1.117 316 T CA 0.382 62.656 62.100 0.291 0.000 1.034 316 T CB -0.049 68.951 68.868 0.220 0.000 0.968 316 T HN 0.375 nan 8.240 nan 0.000 0.526 317 K N 0.226 120.752 120.400 0.210 0.000 2.551 317 K HA 0.647 4.933 4.320 -0.056 0.000 0.269 317 K C -1.904 174.758 176.600 0.105 0.000 0.949 317 K CA -0.885 55.454 56.287 0.088 0.000 0.849 317 K CB 3.116 35.588 32.500 -0.047 0.000 1.411 317 K HN -0.110 nan 8.250 nan 0.000 0.432 318 V N 3.061 122.969 119.914 -0.010 0.000 2.487 318 V HA 0.396 4.483 4.120 -0.056 0.000 0.298 318 V C -0.366 175.580 176.094 -0.247 0.000 1.028 318 V CA -0.969 61.310 62.300 -0.034 0.000 0.860 318 V CB 1.476 33.260 31.823 -0.065 0.000 0.991 318 V HN 0.558 nan 8.190 nan 0.000 0.427 319 L N 3.874 124.905 121.223 -0.320 0.000 2.371 319 L HA 0.457 4.764 4.340 -0.056 0.000 0.272 319 L C 1.040 177.647 176.870 -0.439 0.000 1.124 319 L CA 0.003 54.517 54.840 -0.544 0.000 0.816 319 L CB 1.442 42.998 42.059 -0.839 0.000 1.129 319 L HN 0.862 nan 8.230 nan 0.000 0.448 320 S N 2.376 117.744 115.700 -0.552 0.000 2.640 320 S HA 0.304 4.741 4.470 -0.056 0.000 0.262 320 S C -2.049 172.304 174.600 -0.412 0.000 1.232 320 S CA -1.040 56.644 58.200 -0.859 0.000 0.988 320 S CB 0.700 62.715 63.200 -1.975 0.000 1.034 320 S HN 0.444 nan 8.310 nan 0.000 0.569 321 P HA 0.187 nan 4.420 nan 0.000 0.249 321 P C 0.564 177.824 177.300 -0.067 0.000 1.229 321 P CA 0.256 63.299 63.100 -0.095 0.000 0.788 321 P CB -0.132 31.563 31.700 -0.007 0.000 1.072 322 E N -1.002 119.046 120.200 -0.253 0.000 2.187 322 E HA -0.226 4.090 4.350 -0.056 0.000 0.199 322 E C 0.813 177.272 176.600 -0.235 0.000 1.004 322 E CA 1.350 57.566 56.400 -0.307 0.000 0.813 322 E CB -0.582 28.899 29.700 -0.366 0.000 0.736 322 E HN 0.455 nan 8.360 nan 0.000 0.468 323 Y N -0.798 119.490 120.300 -0.019 0.000 2.511 323 Y HA 0.195 4.710 4.550 -0.059 0.000 0.279 323 Y C 0.335 176.462 175.900 0.378 0.000 1.157 323 Y CA 0.059 58.250 58.100 0.151 0.000 1.300 323 Y CB 0.744 39.149 38.460 -0.091 0.000 1.052 323 Y HN -0.053 nan 8.280 nan 0.000 0.529 324 L N 0.180 121.611 121.223 0.346 0.000 2.595 324 L HA 0.252 4.558 4.340 -0.056 0.000 0.259 324 L C -1.513 175.492 176.870 0.224 0.000 1.033 324 L CA -0.635 54.368 54.840 0.272 0.000 0.901 324 L CB 0.744 42.962 42.059 0.266 0.000 1.151 324 L HN 0.117 nan 8.230 nan 0.000 0.453 325 W N 3.454 124.681 121.300 -0.122 0.000 2.882 325 W HA 0.484 5.100 4.660 -0.073 0.000 0.345 325 W C -1.221 175.206 176.519 -0.153 0.000 1.125 325 W CA -0.564 56.700 57.345 -0.135 0.000 1.167 325 W CB 2.342 31.695 29.460 -0.178 0.000 1.431 325 W HN 0.383 nan 8.180 nan 0.000 0.543 326 D N 3.034 122.921 120.400 -0.855 0.000 2.440 326 D HA 0.086 4.692 4.640 -0.056 0.000 0.252 326 D C 0.515 176.534 176.300 -0.467 0.000 1.180 326 D CA -0.090 53.609 54.000 -0.501 0.000 0.894 326 D CB 1.748 42.292 40.800 -0.427 0.000 1.111 326 D HN 0.498 nan 8.370 nan 0.000 0.544 327 Q N 2.485 122.238 119.800 -0.079 0.000 2.172 327 Q HA -0.146 4.160 4.340 -0.056 0.000 0.200 327 Q C 1.601 177.642 176.000 0.069 0.000 0.964 327 Q CA 1.014 56.900 55.803 0.138 0.000 0.855 327 Q CB 0.364 29.213 28.738 0.185 0.000 0.918 327 Q HN 0.623 nan 8.270 nan 0.000 0.444 328 Q N 0.126 119.927 119.800 0.002 0.000 2.050 328 Q HA -0.208 4.099 4.340 -0.056 0.000 0.202 328 Q C 2.123 178.112 176.000 -0.019 0.000 0.980 328 Q CA 1.437 57.243 55.803 0.005 0.000 0.840 328 Q CB -0.097 28.635 28.738 -0.010 0.000 0.898 328 Q HN 0.411 nan 8.270 nan 0.000 0.424 329 L N -0.064 121.108 121.223 -0.085 0.000 2.056 329 L HA -0.062 4.245 4.340 -0.056 0.000 0.207 329 L C 1.577 178.390 176.870 -0.095 0.000 1.078 329 L CA 1.665 56.440 54.840 -0.109 0.000 0.749 329 L CB 0.080 42.038 42.059 -0.169 0.000 0.901 329 L HN 0.303 nan 8.230 nan 0.000 0.433 330 L N -1.623 119.530 121.223 -0.117 0.000 2.966 330 L HA 0.474 4.781 4.340 -0.056 0.000 0.262 330 L C 1.083 178.122 176.870 0.282 0.000 1.165 330 L CA 0.062 54.887 54.840 -0.025 0.000 0.978 330 L CB 0.056 41.885 42.059 -0.383 0.000 1.337 330 L HN 0.400 nan 8.230 nan 0.000 0.563 331 G N 0.614 109.593 108.800 0.297 0.000 2.525 331 G HA2 -0.314 3.612 3.960 -0.056 0.000 0.248 331 G HA3 -0.314 3.612 3.960 -0.056 0.000 0.248 331 G C -1.267 173.978 174.900 0.575 0.000 1.238 331 G CA 0.027 45.353 45.100 0.376 0.000 0.926 331 G HN 0.150 nan 8.290 nan 0.000 0.574 332 W N 3.107 124.544 121.300 0.228 0.000 2.330 332 W HA 0.545 5.168 4.660 -0.062 0.000 0.286 332 W C -2.024 174.517 176.519 0.037 0.000 1.019 332 W CA -1.910 55.478 57.345 0.072 0.000 1.485 332 W CB -0.145 29.328 29.460 0.021 0.000 1.457 332 W HN 0.687 nan 8.180 nan 0.000 0.359 333 P HA 0.238 nan 4.420 nan 0.000 0.273 333 P C 0.767 178.185 177.300 0.197 0.000 1.250 333 P CA 0.145 63.395 63.100 0.250 0.000 0.793 333 P CB 0.799 32.663 31.700 0.273 0.000 1.011 334 A N 0.987 123.873 122.820 0.111 0.000 1.972 334 A HA -0.123 4.163 4.320 -0.056 0.000 0.219 334 A C 1.894 179.505 177.584 0.046 0.000 1.169 334 A CA 1.936 54.001 52.037 0.047 0.000 0.635 334 A CB -1.580 17.429 19.000 0.015 0.000 0.810 334 A HN 0.485 nan 8.150 nan 0.000 0.446 335 V N -2.151 117.797 119.914 0.056 0.000 2.913 335 V HA 0.108 4.195 4.120 -0.056 0.000 0.260 335 V C 0.862 176.989 176.094 0.055 0.000 1.098 335 V CA 0.589 62.891 62.300 0.003 0.000 1.121 335 V CB -1.131 30.685 31.823 -0.012 0.000 0.714 335 V HN 0.358 nan 8.190 nan 0.000 0.487 336 L N 1.392 122.647 121.223 0.052 0.000 2.268 336 L HA 0.434 4.741 4.340 -0.056 0.000 0.289 336 L C 1.467 178.468 176.870 0.218 0.000 1.064 336 L CA -0.161 54.684 54.840 0.008 0.000 0.824 336 L CB 0.823 42.652 42.059 -0.383 0.000 1.202 336 L HN 0.171 nan 8.230 nan 0.000 0.433 337 R N 1.647 122.244 120.500 0.161 0.000 2.246 337 R HA 0.142 4.448 4.340 -0.056 0.000 0.199 337 R C -0.030 176.407 176.300 0.229 0.000 0.984 337 R CA 0.559 56.770 56.100 0.186 0.000 1.015 337 R CB 0.314 30.662 30.300 0.080 0.000 0.930 337 R HN 0.504 nan 8.270 nan 0.000 0.475 338 K N 0.778 121.227 120.400 0.082 0.000 2.502 338 K HA 0.400 4.686 4.320 -0.056 0.000 0.257 338 K C -1.238 175.162 176.600 -0.334 0.000 0.938 338 K CA -0.604 55.660 56.287 -0.037 0.000 0.819 338 K CB 2.593 35.066 32.500 -0.045 0.000 1.333 338 K HN -0.119 nan 8.250 nan 0.000 0.434 339 L N 3.630 124.538 121.223 -0.526 0.000 2.294 339 L HA 0.455 4.762 4.340 -0.056 0.000 0.283 339 L C 0.899 177.578 176.870 -0.318 0.000 1.015 339 L CA -0.472 54.031 54.840 -0.562 0.000 0.831 339 L CB 1.139 42.735 42.059 -0.771 0.000 1.217 339 L HN 0.543 nan 8.230 nan 0.000 0.420 340 R N 2.239 122.598 120.500 -0.235 0.000 2.146 340 R HA 0.212 4.519 4.340 -0.056 0.000 0.206 340 R C -0.415 175.908 176.300 0.037 0.000 1.049 340 R CA 0.550 56.569 56.100 -0.135 0.000 1.029 340 R CB 0.538 30.695 30.300 -0.239 0.000 0.949 340 R HN 0.329 nan 8.270 nan 0.000 0.471 341 F N 1.775 121.623 119.950 -0.170 0.000 2.730 341 F HA 0.294 4.787 4.527 -0.056 0.000 0.335 341 F C -1.097 174.613 175.800 -0.149 0.000 1.212 341 F CA -1.002 56.838 58.000 -0.266 0.000 1.016 341 F CB 1.570 40.412 39.000 -0.263 0.000 1.290 341 F HN -0.095 nan 8.300 nan 0.000 0.495 342 T N 2.424 116.754 114.554 -0.373 0.000 2.907 342 T HA 0.876 5.193 4.350 -0.056 0.000 0.292 342 T C -0.206 174.264 174.700 -0.383 0.000 1.043 342 T CA -0.724 61.208 62.100 -0.280 0.000 1.003 342 T CB 1.668 70.469 68.868 -0.111 0.000 1.084 342 T HN 0.924 nan 8.240 nan 0.000 0.483 343 A N 1.761 124.402 122.820 -0.298 0.000 2.498 343 A HA 0.544 4.831 4.320 -0.056 0.000 0.239 343 A C 0.282 177.766 177.584 -0.168 0.000 1.068 343 A CA -0.491 51.389 52.037 -0.262 0.000 0.766 343 A CB -0.185 18.683 19.000 -0.221 0.000 1.003 343 A HN 0.902 nan 8.150 nan 0.000 0.497 344 V N 5.566 125.394 119.914 -0.144 0.000 2.407 344 V HA 0.294 4.380 4.120 -0.056 0.000 0.278 344 V C -1.332 174.769 176.094 0.011 0.000 1.037 344 V CA -1.036 61.252 62.300 -0.021 0.000 0.900 344 V CB 0.713 32.593 31.823 0.096 0.000 0.983 344 V HN 0.988 nan 8.190 nan 0.000 0.459 352 R N 0.000 120.549 120.500 0.082 0.000 2.786 352 R HA 0.000 4.306 4.340 -0.056 0.000 0.208 352 R CA 0.000 56.049 56.100 -0.085 0.000 0.921 352 R CB 0.000 30.204 30.300 -0.159 0.000 0.687 352 R HN 0.000 nan 8.270 nan 0.000 0.535