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 3cvt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.087 176.300 -0.355 0.000 1.140 1 M CA 0.000 55.122 55.300 -0.297 0.000 0.988 1 M CB 0.000 32.410 32.600 -0.316 0.000 1.302 2 Y N 2.474 122.735 120.300 -0.065 0.000 2.307 2 Y HA 0.503 5.045 4.550 -0.014 0.000 0.324 2 Y C 0.970 176.856 175.900 -0.023 0.000 1.238 2 Y CA 0.040 58.118 58.100 -0.037 0.000 1.280 2 Y CB 0.774 39.236 38.460 0.003 0.000 1.248 2 Y HN 0.301 nan 8.280 nan 0.000 0.508 3 T N 1.154 115.811 114.554 0.172 0.000 2.881 3 T HA 0.777 5.118 4.350 -0.015 0.000 0.290 3 T C -1.163 173.630 174.700 0.155 0.000 1.000 3 T CA -0.890 61.307 62.100 0.162 0.000 0.978 3 T CB 0.704 69.625 68.868 0.089 0.000 0.997 3 T HN 0.511 nan 8.240 nan 0.000 0.443 4 L N 2.812 124.137 121.223 0.171 0.000 2.362 4 L HA 0.544 4.875 4.340 -0.015 0.000 0.271 4 L C 0.123 177.087 176.870 0.157 0.000 1.002 4 L CA -1.109 53.825 54.840 0.158 0.000 0.818 4 L CB 2.083 44.252 42.059 0.183 0.000 1.298 4 L HN 0.732 nan 8.230 nan 0.000 0.420 5 N N 0.986 119.762 118.700 0.127 0.000 2.413 5 N HA 0.614 5.345 4.740 -0.015 0.000 0.266 5 N C -1.417 174.241 175.510 0.247 0.000 1.238 5 N CA -0.302 52.796 53.050 0.082 0.000 0.972 5 N CB 1.096 39.602 38.487 0.031 0.000 1.210 5 N HN 0.538 nan 8.380 nan 0.000 0.547 6 W N -0.410 120.968 121.300 0.129 0.000 3.419 6 W HA 0.267 4.917 4.660 -0.017 0.000 0.298 6 W C -2.025 174.560 176.519 0.111 0.000 1.260 6 W CA -0.920 56.511 57.345 0.143 0.000 1.199 6 W CB 0.155 29.739 29.460 0.207 0.000 1.349 6 W HN 0.384 nan 8.180 nan 0.000 0.557 7 Q N 2.373 122.443 119.800 0.450 0.000 2.243 7 Q HA 0.618 4.949 4.340 -0.015 0.000 0.252 7 Q C -2.481 173.755 176.000 0.394 0.000 0.909 7 Q CA -1.843 54.112 55.803 0.255 0.000 0.922 7 Q CB 2.054 30.864 28.738 0.121 0.000 1.215 7 Q HN 0.160 nan 8.270 nan 0.000 0.427 8 P HA 0.200 nan 4.420 nan 0.000 0.274 8 P C -2.365 174.949 177.300 0.024 0.000 1.237 8 P CA -1.117 62.050 63.100 0.112 0.000 0.793 8 P CB 0.085 31.647 31.700 -0.230 0.000 0.977 9 P HA 0.248 nan 4.420 nan 0.000 0.281 9 P C -1.680 175.604 177.300 -0.026 0.000 1.264 9 P CA -0.183 62.931 63.100 0.023 0.000 0.824 9 P CB 0.713 32.398 31.700 -0.026 0.000 1.092 10 Y N 0.391 120.581 120.300 -0.182 0.000 2.315 10 Y HA 0.201 4.742 4.550 -0.015 0.000 0.324 10 Y C -0.532 175.076 175.900 -0.488 0.000 1.062 10 Y CA -1.032 56.742 58.100 -0.543 0.000 1.159 10 Y CB 1.082 38.863 38.460 -1.131 0.000 1.145 10 Y HN 0.260 nan 8.280 nan 0.000 0.442 11 D N 5.155 125.375 120.400 -0.300 0.000 2.551 11 D HA -0.008 4.624 4.640 -0.015 0.000 0.223 11 D C 0.411 176.722 176.300 0.019 0.000 1.144 11 D CA 0.135 54.081 54.000 -0.090 0.000 1.025 11 D CB 0.049 40.759 40.800 -0.149 0.000 1.085 11 D HN 0.762 nan 8.370 nan 0.000 0.506 12 W N 1.498 122.932 121.300 0.223 0.000 2.374 12 W HA -0.169 4.483 4.660 -0.014 0.000 0.288 12 W C 2.726 179.321 176.519 0.127 0.000 1.218 12 W CA 0.542 57.972 57.345 0.141 0.000 1.245 12 W CB -0.221 29.201 29.460 -0.063 0.000 1.126 12 W HN 0.286 nan 8.180 nan 0.000 0.545 13 S N -0.354 115.533 115.700 0.312 0.000 2.353 13 S HA -0.293 4.168 4.470 -0.015 0.000 0.222 13 S C 1.559 176.287 174.600 0.212 0.000 1.035 13 S CA 1.841 60.178 58.200 0.228 0.000 1.025 13 S CB -0.772 62.541 63.200 0.189 0.000 0.902 13 S HN 0.438 nan 8.310 nan 0.000 0.440 14 W N 1.392 122.704 121.300 0.019 0.000 2.354 14 W HA -0.147 4.504 4.660 -0.015 0.000 0.315 14 W C 2.304 178.814 176.519 -0.015 0.000 1.206 14 W CA 2.076 59.398 57.345 -0.037 0.000 1.290 14 W CB -0.742 28.627 29.460 -0.151 0.000 1.152 14 W HN 0.381 nan 8.180 nan 0.000 0.489 15 M N 0.737 120.391 119.600 0.090 0.000 2.088 15 M HA -0.259 4.212 4.480 -0.015 0.000 0.256 15 M C 2.001 178.263 176.300 -0.063 0.000 1.071 15 M CA 2.112 57.335 55.300 -0.128 0.000 1.097 15 M CB -1.211 31.449 32.600 0.100 0.000 1.315 15 M HN 0.191 nan 8.290 nan 0.000 0.406 16 L N -1.034 120.263 121.223 0.122 0.000 2.141 16 L HA -0.077 4.255 4.340 -0.015 0.000 0.209 16 L C 2.472 179.367 176.870 0.041 0.000 1.094 16 L CA 1.101 56.032 54.840 0.151 0.000 0.763 16 L CB -1.488 40.689 42.059 0.196 0.000 0.908 16 L HN 0.576 nan 8.230 nan 0.000 0.437 17 G N -0.353 108.423 108.800 -0.040 0.000 2.422 17 G HA2 -0.311 3.640 3.960 -0.015 0.000 0.218 17 G HA3 -0.311 3.640 3.960 -0.015 0.000 0.218 17 G C 1.449 176.253 174.900 -0.161 0.000 1.146 17 G CA 0.420 45.469 45.100 -0.084 0.000 0.769 17 G HN 0.262 nan 8.290 nan 0.000 0.547 18 F N 1.163 120.813 119.950 -0.500 0.000 2.060 18 F HA 0.065 4.584 4.527 -0.013 0.000 0.295 18 F C 2.470 178.117 175.800 -0.254 0.000 1.120 18 F CA 1.234 58.924 58.000 -0.517 0.000 1.205 18 F CB -0.349 38.062 39.000 -0.982 0.000 0.986 18 F HN 0.031 nan 8.300 nan 0.000 0.470 19 L N -0.086 121.234 121.223 0.161 0.000 2.131 19 L HA -0.174 4.157 4.340 -0.015 0.000 0.210 19 L C 2.714 179.638 176.870 0.091 0.000 1.092 19 L CA 1.059 55.994 54.840 0.158 0.000 0.759 19 L CB -1.085 41.065 42.059 0.151 0.000 0.903 19 L HN 0.274 nan 8.230 nan 0.000 0.435 20 A N -0.009 122.841 122.820 0.051 0.000 1.902 20 A HA -0.150 4.161 4.320 -0.015 0.000 0.217 20 A C 2.526 180.090 177.584 -0.032 0.000 1.181 20 A CA 1.655 53.706 52.037 0.022 0.000 0.623 20 A CB -0.651 18.354 19.000 0.008 0.000 0.818 20 A HN 0.387 nan 8.150 nan 0.000 0.443 21 A N -0.192 122.572 122.820 -0.094 0.000 1.969 21 A HA -0.095 4.216 4.320 -0.015 0.000 0.218 21 A C 2.072 179.587 177.584 -0.114 0.000 1.169 21 A CA 1.286 53.250 52.037 -0.120 0.000 0.635 21 A CB -0.313 18.577 19.000 -0.184 0.000 0.810 21 A HN 0.539 nan 8.150 nan 0.000 0.445 22 R N -0.221 120.204 120.500 -0.124 0.000 2.356 22 R HA 0.372 4.703 4.340 -0.015 0.000 0.234 22 R C 0.499 176.805 176.300 0.010 0.000 0.929 22 R CA 0.239 56.295 56.100 -0.072 0.000 1.084 22 R CB -0.080 30.159 30.300 -0.101 0.000 1.105 22 R HN 0.406 nan 8.270 nan 0.000 0.515 23 A N 1.180 124.013 122.820 0.023 0.000 2.511 23 A HA 0.227 4.538 4.320 -0.015 0.000 0.242 23 A C 0.211 177.823 177.584 0.046 0.000 1.069 23 A CA -0.100 51.971 52.037 0.056 0.000 0.763 23 A CB 0.523 19.547 19.000 0.039 0.000 1.001 23 A HN 0.054 nan 8.150 nan 0.000 0.498 24 V N 3.569 123.528 119.914 0.076 0.000 2.333 24 V HA 0.185 4.297 4.120 -0.015 0.000 0.274 24 V C 0.582 176.706 176.094 0.050 0.000 1.028 24 V CA -0.427 61.921 62.300 0.080 0.000 0.851 24 V CB 0.972 32.887 31.823 0.153 0.000 1.000 24 V HN 0.963 nan 8.190 nan 0.000 0.456 25 S N 3.683 119.390 115.700 0.012 0.000 2.561 25 S HA 0.091 4.553 4.470 -0.015 0.000 0.294 25 S C 1.288 175.871 174.600 -0.029 0.000 1.294 25 S CA 0.613 58.797 58.200 -0.026 0.000 1.055 25 S CB 0.457 63.636 63.200 -0.034 0.000 0.819 25 S HN 1.080 nan 8.310 nan 0.000 0.503 26 S N -0.025 115.618 115.700 -0.096 0.000 2.450 26 S HA -0.183 4.279 4.470 -0.015 0.000 0.248 26 S C 1.103 175.712 174.600 0.015 0.000 1.240 26 S CA 1.203 59.334 58.200 -0.115 0.000 1.532 26 S CB -1.197 61.974 63.200 -0.048 0.000 1.941 26 S HN 0.555 nan 8.310 nan 0.000 0.623 27 V N 1.425 121.396 119.914 0.096 0.000 2.581 27 V HA 0.191 4.302 4.120 -0.015 0.000 0.240 27 V C 0.777 177.036 176.094 0.274 0.000 1.054 27 V CA 1.495 63.932 62.300 0.229 0.000 1.076 27 V CB 0.040 32.009 31.823 0.244 0.000 0.748 27 V HN 0.735 nan 8.190 nan 0.000 0.474 28 E N -0.719 119.572 120.200 0.151 0.000 2.367 28 E HA 0.558 4.899 4.350 -0.015 0.000 0.273 28 E C -1.531 175.053 176.600 -0.027 0.000 0.903 28 E CA -0.621 55.818 56.400 0.065 0.000 0.764 28 E CB 2.287 31.974 29.700 -0.022 0.000 1.252 28 E HN 0.043 nan 8.360 nan 0.000 0.446 29 T N 0.970 115.454 114.554 -0.116 0.000 2.861 29 T HA 0.503 4.844 4.350 -0.015 0.000 0.287 29 T C -0.883 173.639 174.700 -0.297 0.000 1.003 29 T CA -0.593 61.423 62.100 -0.139 0.000 0.977 29 T CB 1.552 70.407 68.868 -0.022 0.000 0.996 29 T HN 0.359 nan 8.240 nan 0.000 0.448 30 V N 1.717 121.498 119.914 -0.222 0.000 2.709 30 V HA 0.949 5.060 4.120 -0.015 0.000 0.308 30 V C -0.148 175.791 176.094 -0.260 0.000 1.062 30 V CA -0.772 61.412 62.300 -0.193 0.000 0.901 30 V CB 1.574 33.412 31.823 0.025 0.000 1.003 30 V HN 1.142 nan 8.190 nan 0.000 0.425 31 A N 2.051 124.652 122.820 -0.365 0.000 2.524 31 A HA 0.702 5.013 4.320 -0.015 0.000 0.286 31 A C 0.378 177.909 177.584 -0.088 0.000 1.203 31 A CA -0.353 51.531 52.037 -0.255 0.000 0.736 31 A CB 1.227 19.993 19.000 -0.390 0.000 1.322 31 A HN 0.646 nan 8.150 nan 0.000 0.424 32 D N 0.356 120.757 120.400 0.003 0.000 2.182 32 D HA -0.101 4.530 4.640 -0.015 0.000 0.201 32 D C 1.831 178.171 176.300 0.067 0.000 0.986 32 D CA 2.322 56.352 54.000 0.049 0.000 0.847 32 D CB 0.065 40.901 40.800 0.060 0.000 0.942 32 D HN 0.531 nan 8.370 nan 0.000 0.467 33 S N -1.639 114.127 115.700 0.109 0.000 2.559 33 S HA 0.182 4.643 4.470 -0.015 0.000 0.226 33 S C 0.163 174.874 174.600 0.185 0.000 1.000 33 S CA -0.635 57.636 58.200 0.117 0.000 0.948 33 S CB 0.098 63.373 63.200 0.125 0.000 0.870 33 S HN 0.321 nan 8.310 nan 0.000 0.497 34 Y N -1.656 118.637 120.300 -0.013 0.000 2.750 34 Y HA 0.755 5.296 4.550 -0.015 0.000 0.335 34 Y C -1.655 174.321 175.900 0.126 0.000 1.252 34 Y CA -2.509 55.591 58.100 -0.001 0.000 1.064 34 Y CB 0.413 38.863 38.460 -0.017 0.000 1.321 34 Y HN 0.048 nan 8.280 nan 0.000 0.451 35 Y N 1.215 121.534 120.300 0.032 0.000 2.524 35 Y HA 0.905 5.447 4.550 -0.013 0.000 0.347 35 Y C -1.447 174.555 175.900 0.169 0.000 1.005 35 Y CA -0.694 57.435 58.100 0.047 0.000 1.025 35 Y CB 2.056 40.669 38.460 0.255 0.000 1.275 35 Y HN 1.194 nan 8.280 nan 0.000 0.460 36 A N 5.424 127.883 122.820 -0.601 0.000 2.589 36 A HA 0.910 5.221 4.320 -0.015 0.000 0.296 36 A C -1.618 175.734 177.584 -0.386 0.000 1.062 36 A CA -0.824 51.045 52.037 -0.281 0.000 0.686 36 A CB 1.837 20.844 19.000 0.012 0.000 1.282 36 A HN 1.000 nan 8.150 nan 0.000 0.404 37 R N -0.383 119.985 120.500 -0.220 0.000 2.728 37 R HA 0.717 5.048 4.340 -0.015 0.000 0.274 37 R C -0.429 175.763 176.300 -0.180 0.000 1.030 37 R CA -0.136 55.904 56.100 -0.100 0.000 0.876 37 R CB 0.788 31.102 30.300 0.024 0.000 1.259 37 R HN 1.125 nan 8.270 nan 0.000 0.468 38 S N 0.620 116.294 115.700 -0.043 0.000 2.593 38 S HA 0.543 5.004 4.470 -0.015 0.000 0.269 38 S C -0.190 174.445 174.600 0.058 0.000 1.334 38 S CA -0.625 57.566 58.200 -0.016 0.000 1.015 38 S CB 0.924 64.222 63.200 0.163 0.000 0.912 38 S HN 0.519 nan 8.310 nan 0.000 0.541 39 L N 0.751 122.015 121.223 0.069 0.000 2.543 39 L HA 0.684 5.016 4.340 -0.015 0.000 0.265 39 L C -0.981 175.960 176.870 0.119 0.000 0.945 39 L CA -0.264 54.634 54.840 0.097 0.000 0.869 39 L CB 1.655 43.759 42.059 0.075 0.000 1.294 39 L HN 1.064 nan 8.230 nan 0.000 0.405 40 A N 4.519 127.420 122.820 0.135 0.000 2.311 40 A HA 0.800 5.111 4.320 -0.015 0.000 0.306 40 A C -1.380 176.287 177.584 0.139 0.000 1.189 40 A CA -0.483 51.639 52.037 0.141 0.000 0.791 40 A CB 1.405 20.492 19.000 0.144 0.000 1.172 40 A HN 0.472 nan 8.150 nan 0.000 0.481 41 V N 3.728 123.738 119.914 0.161 0.000 2.305 41 V HA 0.612 4.723 4.120 -0.015 0.000 0.275 41 V C 1.007 177.224 176.094 0.205 0.000 1.020 41 V CA 0.667 63.064 62.300 0.161 0.000 0.811 41 V CB -0.067 31.844 31.823 0.147 0.000 1.031 41 V HN 1.984 nan 8.190 nan 0.000 0.439 42 G N 4.711 113.592 108.800 0.135 0.000 2.531 42 G HA2 -0.224 3.727 3.960 -0.015 0.000 0.274 42 G HA3 -0.224 3.727 3.960 -0.015 0.000 0.274 42 G C 0.407 175.317 174.900 0.017 0.000 1.159 42 G CA 0.316 45.469 45.100 0.090 0.000 0.969 42 G HN 0.553 nan 8.290 nan 0.000 0.554 43 E N 0.816 120.935 120.200 -0.134 0.000 2.403 43 E HA 0.258 4.599 4.350 -0.015 0.000 0.188 43 E C -0.288 176.080 176.600 -0.388 0.000 1.056 43 E CA 0.238 56.487 56.400 -0.253 0.000 0.892 43 E CB 0.023 29.533 29.700 -0.316 0.000 1.049 43 E HN 0.418 nan 8.360 nan 0.000 0.465 44 Y N 0.333 120.663 120.300 0.050 0.000 2.360 44 Y HA 0.435 4.976 4.550 -0.015 0.000 0.337 44 Y C 0.771 176.709 175.900 0.063 0.000 1.039 44 Y CA -0.540 57.592 58.100 0.053 0.000 1.109 44 Y CB 1.274 39.762 38.460 0.047 0.000 1.201 44 Y HN -0.269 nan 8.280 nan 0.000 0.458 45 R N 1.077 121.701 120.500 0.207 0.000 2.808 45 R HA 0.866 5.197 4.340 -0.015 0.000 0.272 45 R C -0.492 175.907 176.300 0.166 0.000 0.995 45 R CA -1.067 55.130 56.100 0.162 0.000 0.917 45 R CB 2.584 32.961 30.300 0.128 0.000 1.217 45 R HN 0.892 nan 8.270 nan 0.000 0.471 46 G N -0.082 108.802 108.800 0.139 0.000 2.323 46 G HA2 0.313 4.265 3.960 -0.015 0.000 0.291 46 G HA3 0.313 4.265 3.960 -0.015 0.000 0.291 46 G C -1.936 172.963 174.900 -0.002 0.000 1.278 46 G CA -0.642 44.538 45.100 0.134 0.000 0.860 46 G HN 0.329 nan 8.290 nan 0.000 0.504 47 V N -0.011 119.826 119.914 -0.128 0.000 2.540 47 V HA 0.680 4.791 4.120 -0.015 0.000 0.302 47 V C -0.075 175.896 176.094 -0.205 0.000 1.035 47 V CA -0.718 61.373 62.300 -0.348 0.000 0.873 47 V CB 1.517 32.874 31.823 -0.777 0.000 0.992 47 V HN 0.701 nan 8.190 nan 0.000 0.428 48 V N 3.336 123.170 119.914 -0.134 0.000 2.483 48 V HA 0.604 4.716 4.120 -0.015 0.000 0.295 48 V C 0.132 176.234 176.094 0.012 0.000 1.035 48 V CA -0.214 62.080 62.300 -0.009 0.000 0.896 48 V CB 2.102 33.974 31.823 0.082 0.000 0.986 48 V HN 0.976 nan 8.190 nan 0.000 0.447 49 T N 3.777 118.366 114.554 0.058 0.000 2.841 49 T HA 0.711 5.052 4.350 -0.015 0.000 0.285 49 T C -0.338 174.453 174.700 0.152 0.000 0.991 49 T CA -0.337 61.825 62.100 0.104 0.000 0.966 49 T CB 1.586 70.470 68.868 0.026 0.000 0.962 49 T HN 0.913 nan 8.240 nan 0.000 0.438 50 A N 3.899 126.849 122.820 0.217 0.000 2.318 50 A HA 0.843 5.154 4.320 -0.015 0.000 0.317 50 A C -0.538 177.052 177.584 0.009 0.000 1.159 50 A CA -0.731 51.369 52.037 0.105 0.000 0.799 50 A CB 0.436 19.496 19.000 0.100 0.000 1.194 50 A HN 0.871 nan 8.150 nan 0.000 0.479 51 I N 4.711 125.227 120.570 -0.090 0.000 2.448 51 I HA 0.312 4.473 4.170 -0.015 0.000 0.281 51 I C -2.409 173.469 176.117 -0.398 0.000 1.027 51 I CA -2.080 59.119 61.300 -0.168 0.000 1.111 51 I CB 2.327 40.284 38.000 -0.071 0.000 1.236 51 I HN 0.463 nan 8.210 nan 0.000 0.452 52 P HA 0.086 nan 4.420 nan 0.000 0.275 52 P C -1.021 175.978 177.300 -0.503 0.000 1.228 52 P CA -0.030 62.549 63.100 -0.868 0.000 0.786 52 P CB 1.481 31.992 31.700 -1.983 0.000 0.927 53 D N 2.928 123.127 120.400 -0.336 0.000 2.446 53 D HA 0.135 4.766 4.640 -0.015 0.000 0.251 53 D C 1.185 177.453 176.300 -0.054 0.000 1.137 53 D CA -0.600 53.233 54.000 -0.280 0.000 0.890 53 D CB 0.248 40.743 40.800 -0.509 0.000 1.071 53 D HN -0.032 nan 8.370 nan 0.000 0.528 54 I N 2.369 122.987 120.570 0.081 0.000 2.286 54 I HA -0.189 3.973 4.170 -0.015 0.000 0.248 54 I C 2.288 178.509 176.117 0.174 0.000 1.115 54 I CA 0.873 62.340 61.300 0.279 0.000 1.392 54 I CB -1.329 36.815 38.000 0.239 0.000 1.065 54 I HN 0.431 nan 8.210 nan 0.000 0.418 55 A N 0.764 123.599 122.820 0.025 0.000 1.883 55 A HA -0.184 4.127 4.320 -0.015 0.000 0.217 55 A C 2.289 179.765 177.584 -0.181 0.000 1.186 55 A CA 1.390 53.400 52.037 -0.045 0.000 0.624 55 A CB -0.375 18.592 19.000 -0.056 0.000 0.822 55 A HN 0.248 nan 8.150 nan 0.000 0.444 56 R N -1.239 119.133 120.500 -0.214 0.000 2.310 56 R HA 0.091 4.422 4.340 -0.015 0.000 0.202 56 R C -0.553 175.492 176.300 -0.425 0.000 0.933 56 R CA 0.423 56.341 56.100 -0.305 0.000 1.054 56 R CB -0.728 29.457 30.300 -0.190 0.000 0.985 56 R HN 0.838 nan 8.270 nan 0.000 0.489 57 H N -0.381 118.324 119.070 -0.609 0.000 2.819 57 H HA -0.157 4.390 4.556 -0.014 0.000 0.323 57 H C -0.408 173.905 175.328 -1.691 0.000 1.243 57 H CA 0.643 55.890 56.048 -1.334 0.000 1.163 57 H CB -0.960 28.324 29.762 -0.797 0.000 1.493 57 H HN 0.053 nan 8.280 nan 0.000 0.434 58 T N 0.533 114.305 114.554 -1.304 0.000 2.843 58 T HA 0.542 4.884 4.350 -0.015 0.000 0.302 58 T C -1.413 173.264 174.700 -0.039 0.000 1.232 58 T CA -0.828 60.970 62.100 -0.504 0.000 1.009 58 T CB 1.917 70.647 68.868 -0.230 0.000 1.254 58 T HN 0.192 nan 8.240 nan 0.000 0.504 59 L N 2.920 124.227 121.223 0.140 0.000 2.356 59 L HA 0.557 4.888 4.340 -0.015 0.000 0.277 59 L C -0.911 176.039 176.870 0.133 0.000 0.996 59 L CA -0.261 54.611 54.840 0.054 0.000 0.822 59 L CB 1.128 43.247 42.059 0.100 0.000 1.256 59 L HN 0.771 nan 8.230 nan 0.000 0.413 60 H N 5.765 124.805 119.070 -0.051 0.000 2.489 60 H HA 0.540 5.087 4.556 -0.015 0.000 0.322 60 H C -0.679 174.656 175.328 0.012 0.000 1.091 60 H CA -1.040 54.999 56.048 -0.015 0.000 1.291 60 H CB 1.539 31.273 29.762 -0.047 0.000 1.436 60 H HN 0.369 nan 8.280 nan 0.000 0.480 61 I N 2.824 123.515 120.570 0.203 0.000 2.474 61 I HA 0.146 4.308 4.170 -0.015 0.000 0.294 61 I C -0.083 176.153 176.117 0.199 0.000 1.005 61 I CA -0.631 60.782 61.300 0.187 0.000 1.113 61 I CB 1.449 39.569 38.000 0.200 0.000 1.289 61 I HN 0.639 nan 8.210 nan 0.000 0.436 62 N N 6.392 125.176 118.700 0.140 0.000 2.314 62 N HA 0.606 5.337 4.740 -0.015 0.000 0.294 62 N C -1.701 173.869 175.510 0.101 0.000 1.029 62 N CA -0.434 52.680 53.050 0.107 0.000 0.845 62 N CB 1.516 40.017 38.487 0.024 0.000 1.321 62 N HN 0.485 nan 8.380 nan 0.000 0.481 63 L N 2.121 123.427 121.223 0.140 0.000 2.322 63 L HA 0.511 4.842 4.340 -0.015 0.000 0.281 63 L C 0.452 177.372 176.870 0.084 0.000 1.014 63 L CA -1.052 53.850 54.840 0.104 0.000 0.815 63 L CB 1.690 43.837 42.059 0.146 0.000 1.247 63 L HN 0.668 nan 8.230 nan 0.000 0.421 64 S N 1.495 117.230 115.700 0.059 0.000 2.573 64 S HA 0.185 4.646 4.470 -0.015 0.000 0.277 64 S C 1.382 176.075 174.600 0.156 0.000 1.346 64 S CA -0.084 58.201 58.200 0.142 0.000 1.034 64 S CB 1.422 64.768 63.200 0.244 0.000 0.879 64 S HN 0.748 nan 8.310 nan 0.000 0.528 65 A N 2.470 125.389 122.820 0.166 0.000 2.009 65 A HA -0.061 4.250 4.320 -0.015 0.000 0.222 65 A C 2.119 179.777 177.584 0.124 0.000 1.175 65 A CA 1.994 54.104 52.037 0.122 0.000 0.651 65 A CB -1.727 17.334 19.000 0.102 0.000 0.815 65 A HN 1.261 nan 8.150 nan 0.000 0.459 66 G N -1.480 107.413 108.800 0.155 0.000 2.744 66 G HA2 0.213 4.165 3.960 -0.015 0.000 0.211 66 G HA3 0.213 4.165 3.960 -0.015 0.000 0.211 66 G C 1.107 176.122 174.900 0.191 0.000 1.143 66 G CA 0.609 45.820 45.100 0.184 0.000 0.788 66 G HN 0.466 nan 8.290 nan 0.000 0.534 67 L N -0.227 121.065 121.223 0.115 0.000 2.693 67 L HA 0.262 4.594 4.340 -0.015 0.000 0.235 67 L C 1.962 178.810 176.870 -0.037 0.000 1.127 67 L CA -0.134 54.738 54.840 0.053 0.000 0.914 67 L CB 0.358 42.456 42.059 0.065 0.000 1.193 67 L HN -0.003 nan 8.230 nan 0.000 0.502 68 E N 0.924 121.116 120.200 -0.013 0.000 2.110 68 E HA -0.156 4.185 4.350 -0.015 0.000 0.193 68 E C -0.434 176.094 176.600 -0.120 0.000 0.988 68 E CA 1.253 57.645 56.400 -0.014 0.000 0.804 68 E CB -1.021 28.702 29.700 0.038 0.000 0.745 68 E HN 0.390 nan 8.360 nan 0.000 0.458 69 P HA -0.093 nan 4.420 nan 0.000 0.222 69 P C 0.764 177.840 177.300 -0.374 0.000 1.147 69 P CA 0.979 63.846 63.100 -0.389 0.000 0.790 69 P CB 0.154 31.399 31.700 -0.758 0.000 0.780 70 V N -5.865 113.835 119.914 -0.358 0.000 2.778 70 V HA 0.623 4.735 4.120 -0.015 0.000 0.356 70 V C 1.321 177.328 176.094 -0.146 0.000 1.283 70 V CA -0.062 62.110 62.300 -0.213 0.000 1.247 70 V CB -0.368 31.353 31.823 -0.170 0.000 1.408 70 V HN -0.091 nan 8.190 nan 0.000 0.620 71 A N 1.696 124.422 122.820 -0.157 0.000 1.865 71 A HA 0.013 4.324 4.320 -0.015 0.000 0.217 71 A C 2.451 179.884 177.584 -0.252 0.000 1.191 71 A CA 2.549 54.452 52.037 -0.223 0.000 0.623 71 A CB -0.807 18.026 19.000 -0.277 0.000 0.826 71 A HN 1.288 nan 8.150 nan 0.000 0.444 72 A N -0.381 122.323 122.820 -0.193 0.000 1.917 72 A HA -0.237 4.074 4.320 -0.015 0.000 0.219 72 A C 1.995 179.525 177.584 -0.091 0.000 1.182 72 A CA 2.242 54.193 52.037 -0.143 0.000 0.633 72 A CB -0.598 18.352 19.000 -0.084 0.000 0.819 72 A HN 0.680 nan 8.150 nan 0.000 0.448 73 E N -0.770 119.390 120.200 -0.067 0.000 2.110 73 E HA -0.172 4.169 4.350 -0.015 0.000 0.193 73 E C 1.870 178.455 176.600 -0.024 0.000 0.988 73 E CA 1.565 57.948 56.400 -0.029 0.000 0.804 73 E CB -0.444 29.249 29.700 -0.011 0.000 0.745 73 E HN 0.596 nan 8.360 nan 0.000 0.458 74 C N 0.120 119.392 119.300 -0.047 0.000 2.429 74 C HA -0.065 4.386 4.460 -0.015 0.000 0.277 74 C C 2.524 177.502 174.990 -0.020 0.000 1.262 74 C CA 0.549 59.552 59.018 -0.025 0.000 1.733 74 C CB -1.028 26.687 27.740 -0.043 0.000 2.010 74 C HN 0.484 nan 8.230 nan 0.000 0.483 75 L N 1.155 122.331 121.223 -0.078 0.000 2.046 75 L HA -0.172 4.159 4.340 -0.015 0.000 0.208 75 L C 2.893 179.773 176.870 0.018 0.000 1.077 75 L CA 1.730 56.544 54.840 -0.044 0.000 0.747 75 L CB -0.850 41.139 42.059 -0.117 0.000 0.896 75 L HN 0.337 nan 8.230 nan 0.000 0.432 76 A N 0.066 122.887 122.820 0.002 0.000 1.933 76 A HA -0.213 4.098 4.320 -0.015 0.000 0.218 76 A C 2.331 179.932 177.584 0.029 0.000 1.175 76 A CA 1.665 53.715 52.037 0.021 0.000 0.628 76 A CB -0.337 18.668 19.000 0.009 0.000 0.814 76 A HN 0.340 nan 8.150 nan 0.000 0.444 77 K N -1.045 119.370 120.400 0.024 0.000 2.057 77 K HA -0.083 4.229 4.320 -0.015 0.000 0.207 77 K C 2.013 178.629 176.600 0.025 0.000 1.049 77 K CA 1.461 57.759 56.287 0.018 0.000 0.931 77 K CB -0.254 32.261 32.500 0.025 0.000 0.714 77 K HN 0.336 nan 8.250 nan 0.000 0.440 78 M N 0.903 120.555 119.600 0.086 0.000 2.159 78 M HA -0.118 4.354 4.480 -0.015 0.000 0.263 78 M C 2.406 178.838 176.300 0.220 0.000 1.063 78 M CA 1.662 57.074 55.300 0.185 0.000 1.110 78 M CB -1.126 31.641 32.600 0.279 0.000 1.374 78 M HN 0.154 nan 8.290 nan 0.000 0.411 79 S N -0.156 115.640 115.700 0.160 0.000 2.423 79 S HA -0.073 4.388 4.470 -0.015 0.000 0.231 79 S C 2.017 176.674 174.600 0.095 0.000 1.014 79 S CA 0.693 58.994 58.200 0.168 0.000 0.965 79 S CB -0.377 62.900 63.200 0.129 0.000 0.785 79 S HN 0.473 nan 8.310 nan 0.000 0.495 80 R N 0.018 120.531 120.500 0.022 0.000 2.119 80 R HA 0.213 4.544 4.340 -0.015 0.000 0.222 80 R C 2.245 178.466 176.300 -0.131 0.000 1.088 80 R CA 0.911 56.988 56.100 -0.038 0.000 0.984 80 R CB -0.444 29.829 30.300 -0.046 0.000 0.884 80 R HN 0.408 nan 8.270 nan 0.000 0.447 81 L N -0.329 120.765 121.223 -0.214 0.000 2.109 81 L HA -0.001 4.330 4.340 -0.015 0.000 0.207 81 L C 1.080 177.568 176.870 -0.638 0.000 1.086 81 L CA 1.773 56.317 54.840 -0.493 0.000 0.760 81 L CB -0.070 41.565 42.059 -0.707 0.000 0.910 81 L HN -0.032 nan 8.230 nan 0.000 0.437 82 F N -0.298 119.633 119.950 -0.031 0.000 2.695 82 F HA 0.234 4.751 4.527 -0.015 0.000 0.303 82 F C 0.802 176.627 175.800 0.042 0.000 1.091 82 F CA -0.206 57.807 58.000 0.022 0.000 1.300 82 F CB -0.530 38.558 39.000 0.147 0.000 1.071 82 F HN 0.092 nan 8.300 nan 0.000 0.578 83 D N 0.848 121.305 120.400 0.095 0.000 2.708 83 D HA -0.221 4.410 4.640 -0.015 0.000 0.236 83 D C 1.031 177.417 176.300 0.143 0.000 1.146 83 D CA 0.377 54.413 54.000 0.061 0.000 0.662 83 D CB -1.058 39.720 40.800 -0.037 0.000 1.059 83 D HN 0.333 nan 8.370 nan 0.000 0.428 84 L N -0.389 120.972 121.223 0.230 0.000 2.353 84 L HA -0.216 4.115 4.340 -0.015 0.000 0.220 84 L C 2.589 179.584 176.870 0.207 0.000 1.133 84 L CA 1.528 56.541 54.840 0.289 0.000 0.798 84 L CB -0.530 41.715 42.059 0.310 0.000 0.922 84 L HN 0.339 nan 8.230 nan 0.000 0.445 85 Q N -0.215 119.665 119.800 0.133 0.000 2.230 85 Q HA -0.084 4.247 4.340 -0.015 0.000 0.202 85 Q C 1.286 177.317 176.000 0.051 0.000 0.963 85 Q CA 0.565 56.424 55.803 0.093 0.000 0.866 85 Q CB -1.069 27.715 28.738 0.077 0.000 0.931 85 Q HN 0.366 nan 8.270 nan 0.000 0.452 86 C N 2.625 121.936 119.300 0.020 0.000 2.563 86 C HA 0.091 4.542 4.460 -0.015 0.000 0.411 86 C C 0.143 175.063 174.990 -0.117 0.000 1.386 86 C CA -0.076 58.886 59.018 -0.094 0.000 1.703 86 C CB -0.915 26.727 27.740 -0.164 0.000 2.596 86 C HN 0.627 nan 8.230 nan 0.000 0.605 87 N N 7.034 125.612 118.700 -0.204 0.000 2.621 87 N HA 0.279 5.010 4.740 -0.015 0.000 0.237 87 N C -1.332 174.003 175.510 -0.292 0.000 0.997 87 N CA -1.729 51.218 53.050 -0.170 0.000 0.918 87 N CB 1.519 39.930 38.487 -0.126 0.000 1.122 87 N HN 0.517 nan 8.380 nan 0.000 0.510 88 P HA -0.172 nan 4.420 nan 0.000 0.219 88 P C 0.771 177.907 177.300 -0.273 0.000 1.146 88 P CA 1.267 64.171 63.100 -0.327 0.000 0.808 88 P CB 0.579 32.126 31.700 -0.256 0.000 0.779 89 Q N -0.612 119.076 119.800 -0.186 0.000 2.119 89 Q HA -0.074 4.257 4.340 -0.015 0.000 0.201 89 Q C 2.432 178.339 176.000 -0.155 0.000 0.972 89 Q CA 1.031 56.751 55.803 -0.138 0.000 0.847 89 Q CB -0.417 28.272 28.738 -0.082 0.000 0.903 89 Q HN 0.321 nan 8.270 nan 0.000 0.433 90 I N -0.152 120.300 120.570 -0.197 0.000 2.162 90 I HA -0.229 3.933 4.170 -0.015 0.000 0.238 90 I C 2.167 178.096 176.117 -0.312 0.000 1.076 90 I CA 0.821 62.013 61.300 -0.181 0.000 1.353 90 I CB -0.221 37.683 38.000 -0.160 0.000 1.063 90 I HN 0.023 nan 8.210 nan 0.000 0.408 91 V N 1.386 120.915 119.914 -0.641 0.000 2.392 91 V HA -0.262 3.849 4.120 -0.015 0.000 0.249 91 V C 1.897 177.731 176.094 -0.434 0.000 1.059 91 V CA 1.789 63.562 62.300 -0.879 0.000 1.051 91 V CB -0.846 30.235 31.823 -1.237 0.000 0.658 91 V HN 0.470 nan 8.190 nan 0.000 0.455 92 N N 0.498 118.997 118.700 -0.334 0.000 2.446 92 N HA -0.014 4.718 4.740 -0.015 0.000 0.179 92 N C 1.809 177.246 175.510 -0.122 0.000 1.054 92 N CA 1.115 54.033 53.050 -0.220 0.000 0.905 92 N CB -0.073 38.292 38.487 -0.205 0.000 0.973 92 N HN 0.526 nan 8.380 nan 0.000 0.448 93 G N 1.033 109.775 108.800 -0.097 0.000 2.434 93 G HA2 -0.128 3.823 3.960 -0.015 0.000 0.214 93 G HA3 -0.128 3.823 3.960 -0.015 0.000 0.214 93 G C 1.641 176.555 174.900 0.023 0.000 1.202 93 G CA 1.084 46.168 45.100 -0.028 0.000 0.788 93 G HN 0.371 nan 8.290 nan 0.000 0.539 94 A N 0.887 123.751 122.820 0.074 0.000 1.834 94 A HA -0.000 4.311 4.320 -0.015 0.000 0.216 94 A C 2.433 180.116 177.584 0.165 0.000 1.203 94 A CA 1.575 53.721 52.037 0.182 0.000 0.621 94 A CB -0.854 18.397 19.000 0.418 0.000 0.841 94 A HN 0.325 nan 8.150 nan 0.000 0.446 95 L N -1.019 120.272 121.223 0.113 0.000 2.197 95 L HA -0.151 4.180 4.340 -0.015 0.000 0.215 95 L C 1.998 178.893 176.870 0.041 0.000 1.095 95 L CA 0.852 55.723 54.840 0.052 0.000 0.764 95 L CB -1.442 40.515 42.059 -0.170 0.000 0.897 95 L HN 0.827 nan 8.230 nan 0.000 0.436 96 G N -0.182 108.625 108.800 0.012 0.000 2.583 96 G HA2 -0.431 3.520 3.960 -0.015 0.000 0.292 96 G HA3 -0.431 3.520 3.960 -0.015 0.000 0.292 96 G C 0.986 175.874 174.900 -0.021 0.000 1.203 96 G CA 0.599 45.709 45.100 0.017 0.000 0.987 96 G HN 0.245 nan 8.290 nan 0.000 0.554 97 R N -0.031 120.486 120.500 0.029 0.000 2.096 97 R HA -0.098 4.233 4.340 -0.015 0.000 0.240 97 R C 2.792 179.084 176.300 -0.014 0.000 1.139 97 R CA 2.617 58.731 56.100 0.024 0.000 0.952 97 R CB -0.955 29.391 30.300 0.077 0.000 0.854 97 R HN 0.780 nan 8.270 nan 0.000 0.436 98 L N 0.370 121.590 121.223 -0.005 0.000 2.064 98 L HA -0.150 4.181 4.340 -0.015 0.000 0.216 98 L C 1.798 178.434 176.870 -0.390 0.000 1.077 98 L CA 2.517 57.288 54.840 -0.114 0.000 0.766 98 L CB -1.007 40.908 42.059 -0.240 0.000 0.890 98 L HN 0.371 nan 8.230 nan 0.000 0.435 99 G N -2.879 105.577 108.800 -0.573 0.000 3.393 99 G HA2 0.323 4.274 3.960 -0.015 0.000 0.255 99 G HA3 0.323 4.274 3.960 -0.015 0.000 0.255 99 G C 1.335 176.059 174.900 -0.295 0.000 1.097 99 G CA 0.367 44.962 45.100 -0.842 0.000 0.780 99 G HN 0.564 nan 8.290 nan 0.000 0.540 100 A N 0.874 123.590 122.820 -0.174 0.000 1.972 100 A HA 0.276 4.588 4.320 -0.015 0.000 0.219 100 A C 2.579 180.130 177.584 -0.056 0.000 1.169 100 A CA 1.949 53.932 52.037 -0.090 0.000 0.635 100 A CB -0.265 18.706 19.000 -0.049 0.000 0.810 100 A HN 0.671 nan 8.150 nan 0.000 0.446 101 A N -0.781 122.016 122.820 -0.038 0.000 2.119 101 A HA 0.103 4.414 4.320 -0.015 0.000 0.216 101 A C 1.295 178.867 177.584 -0.020 0.000 1.152 101 A CA 0.597 52.629 52.037 -0.009 0.000 0.708 101 A CB -0.021 18.993 19.000 0.023 0.000 0.805 101 A HN 0.469 nan 8.150 nan 0.000 0.460 102 R N -0.721 119.759 120.500 -0.033 0.000 2.684 102 R HA 0.164 4.495 4.340 -0.015 0.000 0.252 102 R C -2.406 173.832 176.300 -0.104 0.000 1.628 102 R CA -1.141 54.906 56.100 -0.090 0.000 1.622 102 R CB 0.641 30.839 30.300 -0.169 0.000 1.418 102 R HN 0.175 nan 8.270 nan 0.000 0.697 103 P HA -0.158 nan 4.420 nan 0.000 0.222 103 P C 0.935 178.106 177.300 -0.215 0.000 1.142 103 P CA 1.275 64.291 63.100 -0.139 0.000 0.788 103 P CB 0.306 31.938 31.700 -0.114 0.000 0.767 104 G N -0.158 108.492 108.800 -0.249 0.000 3.314 104 G HA2 0.102 4.053 3.960 -0.015 0.000 0.238 104 G HA3 0.102 4.053 3.960 -0.015 0.000 0.238 104 G C 0.412 174.973 174.900 -0.565 0.000 1.184 104 G CA -0.206 44.678 45.100 -0.359 0.000 0.806 104 G HN 0.159 nan 8.290 nan 0.000 0.536 105 L N 1.309 122.175 121.223 -0.595 0.000 2.485 105 L HA 0.404 4.735 4.340 -0.015 0.000 0.275 105 L C -0.269 176.191 176.870 -0.682 0.000 1.207 105 L CA 0.546 54.863 54.840 -0.872 0.000 0.855 105 L CB 0.586 42.024 42.059 -1.035 0.000 1.114 105 L HN 0.093 nan 8.230 nan 0.000 0.485 106 R N 3.933 124.058 120.500 -0.625 0.000 2.867 106 R HA 0.428 4.760 4.340 -0.015 0.000 0.268 106 R C -1.075 175.108 176.300 -0.195 0.000 1.014 106 R CA -0.972 54.911 56.100 -0.362 0.000 0.946 106 R CB 1.579 31.512 30.300 -0.611 0.000 1.208 106 R HN 0.655 nan 8.270 nan 0.000 0.477 107 L N 3.956 125.066 121.223 -0.188 0.000 2.295 107 L HA 0.346 4.677 4.340 -0.015 0.000 0.288 107 L C -2.087 174.588 176.870 -0.325 0.000 1.079 107 L CA -1.678 52.965 54.840 -0.327 0.000 0.830 107 L CB 1.094 42.871 42.059 -0.470 0.000 1.200 107 L HN 0.183 nan 8.230 nan 0.000 0.438 108 P HA 0.107 nan 4.420 nan 0.000 0.265 108 P C 0.011 177.052 177.300 -0.430 0.000 1.222 108 P CA 0.035 62.811 63.100 -0.540 0.000 0.767 108 P CB 1.096 32.178 31.700 -1.030 0.000 0.801 109 G N 2.368 110.939 108.800 -0.382 0.000 3.022 109 G HA2 0.536 4.487 3.960 -0.015 0.000 0.157 109 G HA3 0.536 4.487 3.960 -0.015 0.000 0.157 109 G C -0.426 174.282 174.900 -0.321 0.000 1.468 109 G CA -0.090 44.812 45.100 -0.330 0.000 1.058 109 G HN 0.683 nan 8.290 nan 0.000 0.581 110 C N -3.537 115.595 119.300 -0.280 0.000 3.321 110 C HA 0.669 5.121 4.460 -0.015 0.000 0.329 110 C C 0.752 175.631 174.990 -0.185 0.000 1.394 110 C CA -0.181 58.692 59.018 -0.242 0.000 1.291 110 C CB 1.151 28.744 27.740 -0.246 0.000 1.606 110 C HN 0.813 nan 8.230 nan 0.000 0.463 111 V N 0.535 120.366 119.914 -0.138 0.000 3.621 111 V HA 0.322 4.434 4.120 -0.015 0.000 0.285 111 V C -0.110 175.963 176.094 -0.035 0.000 1.346 111 V CA 1.751 64.008 62.300 -0.072 0.000 1.104 111 V CB -0.718 31.089 31.823 -0.027 0.000 0.913 111 V HN 1.013 nan 8.190 nan 0.000 0.432 112 D N -1.715 118.650 120.400 -0.058 0.000 2.726 112 D HA 0.484 5.115 4.640 -0.015 0.000 0.203 112 D C 0.617 176.912 176.300 -0.008 0.000 1.297 112 D CA 0.357 54.358 54.000 0.003 0.000 0.863 112 D CB 1.620 42.445 40.800 0.041 0.000 1.669 112 D HN 0.023 nan 8.370 nan 0.000 0.561 113 A N 3.165 126.025 122.820 0.067 0.000 1.933 113 A HA -0.087 4.224 4.320 -0.015 0.000 0.218 113 A C 1.849 179.599 177.584 0.278 0.000 1.175 113 A CA 1.126 53.225 52.037 0.103 0.000 0.628 113 A CB -0.668 18.468 19.000 0.227 0.000 0.814 113 A HN 0.618 nan 8.150 nan 0.000 0.444 114 F N 0.946 120.966 119.950 0.115 0.000 2.046 114 F HA -0.178 4.340 4.527 -0.016 0.000 0.297 114 F C 2.164 177.993 175.800 0.049 0.000 1.123 114 F CA 2.123 60.185 58.000 0.104 0.000 1.199 114 F CB -0.777 38.283 39.000 0.100 0.000 0.972 114 F HN 0.463 nan 8.300 nan 0.000 0.474 115 E N -0.390 119.652 120.200 -0.263 0.000 2.070 115 E HA -0.368 3.974 4.350 -0.015 0.000 0.197 115 E C 2.240 178.551 176.600 -0.482 0.000 1.004 115 E CA 1.670 57.642 56.400 -0.713 0.000 0.805 115 E CB -0.344 28.816 29.700 -0.900 0.000 0.744 115 E HN 0.440 nan 8.360 nan 0.000 0.451 116 Q N 0.016 119.667 119.800 -0.248 0.000 2.170 116 Q HA -0.073 4.258 4.340 -0.015 0.000 0.203 116 Q C 1.880 177.895 176.000 0.026 0.000 0.976 116 Q CA 1.866 57.581 55.803 -0.147 0.000 0.858 116 Q CB -0.725 27.883 28.738 -0.216 0.000 0.907 116 Q HN 0.378 nan 8.270 nan 0.000 0.433 117 G N -0.727 108.143 108.800 0.118 0.000 2.404 117 G HA2 -0.179 3.772 3.960 -0.015 0.000 0.215 117 G HA3 -0.179 3.772 3.960 -0.015 0.000 0.215 117 G C 1.466 176.338 174.900 -0.047 0.000 1.174 117 G CA 0.858 45.974 45.100 0.027 0.000 0.780 117 G HN 0.296 nan 8.290 nan 0.000 0.537 118 V N 0.818 120.634 119.914 -0.164 0.000 2.287 118 V HA -0.208 3.903 4.120 -0.015 0.000 0.248 118 V C 2.988 179.109 176.094 0.045 0.000 1.053 118 V CA 2.057 64.307 62.300 -0.083 0.000 1.027 118 V CB -0.454 31.310 31.823 -0.098 0.000 0.646 118 V HN 0.317 nan 8.190 nan 0.000 0.447 119 R N -0.151 120.363 120.500 0.024 0.000 2.081 119 R HA -0.143 4.189 4.340 -0.015 0.000 0.235 119 R C 2.446 178.849 176.300 0.172 0.000 1.131 119 R CA 1.502 57.659 56.100 0.094 0.000 0.960 119 R CB -0.688 29.632 30.300 0.034 0.000 0.856 119 R HN 0.545 nan 8.270 nan 0.000 0.436 120 A N 1.275 124.210 122.820 0.192 0.000 1.908 120 A HA -0.168 4.143 4.320 -0.015 0.000 0.218 120 A C 2.149 179.917 177.584 0.306 0.000 1.181 120 A CA 1.312 53.547 52.037 0.330 0.000 0.627 120 A CB -0.448 18.714 19.000 0.269 0.000 0.818 120 A HN 0.183 nan 8.150 nan 0.000 0.445 121 I N -0.430 120.253 120.570 0.188 0.000 2.141 121 I HA -0.202 3.960 4.170 -0.015 0.000 0.236 121 I C 2.224 178.425 176.117 0.140 0.000 1.071 121 I CA 1.017 62.415 61.300 0.163 0.000 1.345 121 I CB -0.394 37.670 38.000 0.108 0.000 1.066 121 I HN 0.250 nan 8.210 nan 0.000 0.406 122 L N 0.649 121.942 121.223 0.118 0.000 2.263 122 L HA -0.173 4.159 4.340 -0.015 0.000 0.216 122 L C 1.989 178.909 176.870 0.083 0.000 1.111 122 L CA 1.225 56.121 54.840 0.093 0.000 0.773 122 L CB -1.060 41.058 42.059 0.098 0.000 0.906 122 L HN 0.380 nan 8.230 nan 0.000 0.439 123 G N -0.663 108.212 108.800 0.124 0.000 3.383 123 G HA2 0.108 4.059 3.960 -0.015 0.000 0.251 123 G HA3 0.108 4.059 3.960 -0.015 0.000 0.251 123 G C 0.386 175.319 174.900 0.054 0.000 1.203 123 G CA -0.364 44.795 45.100 0.099 0.000 0.852 123 G HN 0.315 nan 8.290 nan 0.000 0.531 124 Q N -0.116 119.705 119.800 0.035 0.000 2.261 124 Q HA 0.360 4.691 4.340 -0.015 0.000 0.252 124 Q C 0.409 176.314 176.000 -0.159 0.000 0.915 124 Q CA -0.809 54.940 55.803 -0.089 0.000 0.915 124 Q CB 1.823 30.561 28.738 -0.001 0.000 1.204 124 Q HN 0.084 nan 8.270 nan 0.000 0.421 125 L N 1.868 122.919 121.223 -0.286 0.000 3.858 125 L HA -0.263 4.068 4.340 -0.015 0.000 0.425 125 L C -0.769 175.989 176.870 -0.187 0.000 1.177 125 L CA 1.057 55.748 54.840 -0.249 0.000 0.943 125 L CB -1.312 40.634 42.059 -0.189 0.000 1.861 125 L HN 0.519 nan 8.230 nan 0.000 0.985 126 V N -4.822 114.990 119.914 -0.169 0.000 3.119 126 V HA 0.969 5.080 4.120 -0.015 0.000 0.311 126 V C 0.372 176.386 176.094 -0.133 0.000 1.259 126 V CA -0.242 61.981 62.300 -0.127 0.000 1.067 126 V CB 1.684 33.458 31.823 -0.080 0.000 1.123 126 V HN 0.530 nan 8.190 nan 0.000 0.463 127 S N -0.895 114.740 115.700 -0.108 0.000 2.617 127 S HA 0.512 4.973 4.470 -0.015 0.000 0.283 127 S C 0.867 175.409 174.600 -0.097 0.000 1.189 127 S CA 0.033 58.167 58.200 -0.110 0.000 1.036 127 S CB 1.429 64.571 63.200 -0.096 0.000 1.014 127 S HN 1.011 nan 8.310 nan 0.000 0.522 128 V N 2.498 122.341 119.914 -0.118 0.000 2.250 128 V HA -0.304 3.808 4.120 -0.015 0.000 0.253 128 V C 3.034 179.078 176.094 -0.085 0.000 1.065 128 V CA 2.814 65.043 62.300 -0.119 0.000 1.039 128 V CB -1.732 29.988 31.823 -0.173 0.000 0.647 128 V HN 1.060 nan 8.190 nan 0.000 0.446 129 A N -1.075 121.696 122.820 -0.082 0.000 1.908 129 A HA -0.281 4.030 4.320 -0.015 0.000 0.218 129 A C 2.216 179.774 177.584 -0.044 0.000 1.181 129 A CA 2.535 54.536 52.037 -0.060 0.000 0.627 129 A CB -0.491 18.474 19.000 -0.059 0.000 0.818 129 A HN 0.547 nan 8.150 nan 0.000 0.445 130 M N -0.820 118.752 119.600 -0.047 0.000 2.099 130 M HA -0.116 4.356 4.480 -0.015 0.000 0.262 130 M C 2.596 178.884 176.300 -0.020 0.000 1.067 130 M CA 1.371 56.650 55.300 -0.036 0.000 1.124 130 M CB -0.500 32.073 32.600 -0.045 0.000 1.353 130 M HN 0.476 nan 8.290 nan 0.000 0.410 131 A N 0.646 123.454 122.820 -0.019 0.000 1.940 131 A HA -0.120 4.191 4.320 -0.015 0.000 0.219 131 A C 2.376 179.975 177.584 0.025 0.000 1.176 131 A CA 2.075 54.118 52.037 0.010 0.000 0.631 131 A CB -0.939 18.072 19.000 0.018 0.000 0.814 131 A HN 0.515 nan 8.150 nan 0.000 0.446 132 A N 0.907 123.733 122.820 0.009 0.000 1.877 132 A HA -0.201 4.110 4.320 -0.015 0.000 0.216 132 A C 2.106 179.702 177.584 0.020 0.000 1.186 132 A CA 2.035 54.084 52.037 0.019 0.000 0.620 132 A CB -0.536 18.462 19.000 -0.003 0.000 0.822 132 A HN 0.721 nan 8.150 nan 0.000 0.443 133 K N -0.814 119.587 120.400 0.002 0.000 2.103 133 K HA -0.003 4.308 4.320 -0.015 0.000 0.204 133 K C 1.833 178.434 176.600 0.003 0.000 1.052 133 K CA 1.294 57.580 56.287 -0.003 0.000 0.945 133 K CB -0.513 31.979 32.500 -0.013 0.000 0.722 133 K HN 0.292 nan 8.250 nan 0.000 0.443 134 L N 2.446 123.674 121.223 0.009 0.000 2.027 134 L HA -0.097 4.234 4.340 -0.015 0.000 0.206 134 L C 1.993 178.880 176.870 0.029 0.000 1.074 134 L CA 2.020 56.869 54.840 0.015 0.000 0.745 134 L CB -0.857 41.212 42.059 0.017 0.000 0.898 134 L HN 0.212 nan 8.230 nan 0.000 0.433 135 T N 0.008 114.593 114.554 0.052 0.000 2.746 135 T HA -0.164 4.177 4.350 -0.015 0.000 0.267 135 T C 1.919 176.644 174.700 0.041 0.000 1.039 135 T CA 1.312 63.460 62.100 0.081 0.000 1.142 135 T CB -0.589 68.373 68.868 0.155 0.000 0.866 135 T HN 0.521 nan 8.240 nan 0.000 0.444 136 A N 1.963 124.804 122.820 0.035 0.000 1.908 136 A HA -0.158 4.153 4.320 -0.015 0.000 0.218 136 A C 2.380 179.950 177.584 -0.024 0.000 1.181 136 A CA 1.486 53.529 52.037 0.009 0.000 0.627 136 A CB -0.511 18.493 19.000 0.008 0.000 0.818 136 A HN 0.454 nan 8.150 nan 0.000 0.445 137 R N -0.686 119.801 120.500 -0.021 0.000 2.081 137 R HA -0.093 4.238 4.340 -0.015 0.000 0.235 137 R C 1.990 178.258 176.300 -0.054 0.000 1.131 137 R CA 1.504 57.580 56.100 -0.039 0.000 0.960 137 R CB -0.620 29.664 30.300 -0.027 0.000 0.856 137 R HN 0.409 nan 8.270 nan 0.000 0.436 138 V N 1.086 120.985 119.914 -0.026 0.000 2.358 138 V HA -0.214 3.897 4.120 -0.015 0.000 0.246 138 V C 2.495 178.554 176.094 -0.059 0.000 1.047 138 V CA 1.866 64.171 62.300 0.009 0.000 1.035 138 V CB -0.769 31.070 31.823 0.026 0.000 0.658 138 V HN 0.396 nan 8.190 nan 0.000 0.452 139 A N -0.795 121.928 122.820 -0.162 0.000 1.883 139 A HA -0.340 3.972 4.320 -0.015 0.000 0.217 139 A C 2.250 179.769 177.584 -0.107 0.000 1.186 139 A CA 2.365 54.261 52.037 -0.235 0.000 0.624 139 A CB -0.600 18.297 19.000 -0.171 0.000 0.822 139 A HN 0.577 nan 8.150 nan 0.000 0.444 140 Q N -1.349 118.402 119.800 -0.082 0.000 2.050 140 Q HA -0.143 4.188 4.340 -0.015 0.000 0.202 140 Q C 1.963 177.895 176.000 -0.113 0.000 0.980 140 Q CA 1.517 57.276 55.803 -0.073 0.000 0.840 140 Q CB -0.207 28.491 28.738 -0.067 0.000 0.898 140 Q HN 0.545 nan 8.270 nan 0.000 0.424 141 L N -0.576 120.530 121.223 -0.195 0.000 2.362 141 L HA -0.124 4.207 4.340 -0.015 0.000 0.219 141 L C 0.247 176.789 176.870 -0.545 0.000 1.134 141 L CA 1.610 56.208 54.840 -0.403 0.000 0.807 141 L CB 0.068 41.787 42.059 -0.567 0.000 0.927 141 L HN 0.267 nan 8.230 nan 0.000 0.447 142 Y N -1.794 118.473 120.300 -0.056 0.000 2.779 142 Y HA 0.486 5.028 4.550 -0.014 0.000 0.251 142 Y C 1.063 176.938 175.900 -0.042 0.000 1.145 142 Y CA -0.364 57.711 58.100 -0.042 0.000 1.201 142 Y CB -0.321 38.113 38.460 -0.043 0.000 1.281 142 Y HN -0.023 nan 8.280 nan 0.000 0.563 143 G N -0.183 108.658 108.800 0.068 0.000 2.532 143 G HA2 0.479 4.430 3.960 -0.015 0.000 0.291 143 G HA3 0.479 4.430 3.960 -0.015 0.000 0.291 143 G C -0.580 174.361 174.900 0.069 0.000 1.349 143 G CA -0.383 44.749 45.100 0.053 0.000 1.038 143 G HN -0.077 nan 8.290 nan 0.000 0.518 144 E N -0.224 120.025 120.200 0.081 0.000 2.176 144 E HA 0.335 4.676 4.350 -0.015 0.000 0.267 144 E C -0.495 176.161 176.600 0.094 0.000 0.893 144 E CA -0.759 55.691 56.400 0.083 0.000 0.761 144 E CB 2.274 32.030 29.700 0.093 0.000 1.133 144 E HN 0.483 nan 8.360 nan 0.000 0.409 145 R N 3.405 123.954 120.500 0.082 0.000 2.312 145 R HA 0.332 4.663 4.340 -0.015 0.000 0.311 145 R C -0.694 175.671 176.300 0.107 0.000 1.004 145 R CA -0.369 55.788 56.100 0.096 0.000 0.902 145 R CB 0.300 30.640 30.300 0.068 0.000 1.073 145 R HN 0.422 nan 8.270 nan 0.000 0.457 146 L N 4.315 125.629 121.223 0.152 0.000 2.410 146 L HA 0.125 4.456 4.340 -0.015 0.000 0.273 146 L C 0.571 177.502 176.870 0.102 0.000 1.152 146 L CA -0.249 54.684 54.840 0.154 0.000 0.855 146 L CB 0.937 43.147 42.059 0.252 0.000 1.129 146 L HN 0.762 nan 8.230 nan 0.000 0.463 147 D N 1.481 121.910 120.400 0.047 0.000 2.149 147 D HA -0.150 4.482 4.640 -0.015 0.000 0.201 147 D C 1.363 177.613 176.300 -0.083 0.000 0.972 147 D CA 1.406 55.403 54.000 -0.004 0.000 0.835 147 D CB 0.048 40.840 40.800 -0.013 0.000 0.966 147 D HN 0.702 nan 8.370 nan 0.000 0.476 148 D N -0.882 119.416 120.400 -0.170 0.000 2.347 148 D HA -0.096 4.536 4.640 -0.015 0.000 0.215 148 D C -0.038 175.704 176.300 -0.931 0.000 0.976 148 D CA 0.336 54.017 54.000 -0.532 0.000 0.884 148 D CB -0.308 40.105 40.800 -0.646 0.000 0.915 148 D HN 0.157 nan 8.370 nan 0.000 0.526 149 F N -0.969 119.037 119.950 0.093 0.000 2.872 149 F HA 0.330 4.848 4.527 -0.014 0.000 0.363 149 F C -2.035 173.868 175.800 0.172 0.000 1.357 149 F CA -2.337 55.752 58.000 0.149 0.000 1.174 149 F CB 1.780 40.888 39.000 0.180 0.000 1.860 149 F HN -0.250 nan 8.300 nan 0.000 0.615 150 P HA -0.251 nan 4.420 nan 0.000 0.218 150 P C 1.322 178.693 177.300 0.119 0.000 1.150 150 P CA 1.719 64.895 63.100 0.127 0.000 0.841 150 P CB 0.241 31.983 31.700 0.069 0.000 0.784 151 E N -2.239 118.032 120.200 0.119 0.000 2.502 151 E HA -0.077 4.265 4.350 -0.015 0.000 0.194 151 E C -0.227 176.305 176.600 -0.114 0.000 1.062 151 E CA 0.377 56.765 56.400 -0.021 0.000 0.867 151 E CB -0.453 29.189 29.700 -0.095 0.000 0.888 151 E HN 0.330 nan 8.360 nan 0.000 0.510 152 Y N 0.740 121.102 120.300 0.102 0.000 2.352 152 Y HA 0.481 5.022 4.550 -0.014 0.000 0.339 152 Y C -0.053 175.902 175.900 0.092 0.000 0.992 152 Y CA -0.999 57.157 58.100 0.093 0.000 1.100 152 Y CB 1.711 40.237 38.460 0.110 0.000 1.192 152 Y HN -0.046 nan 8.280 nan 0.000 0.458 153 I N 3.471 124.191 120.570 0.250 0.000 2.466 153 I HA 0.442 4.603 4.170 -0.015 0.000 0.289 153 I C -0.852 175.379 176.117 0.191 0.000 1.026 153 I CA -0.562 60.842 61.300 0.174 0.000 1.078 153 I CB 0.519 38.575 38.000 0.094 0.000 1.249 153 I HN 0.618 nan 8.210 nan 0.000 0.429 154 C N 6.533 125.939 119.300 0.177 0.000 2.662 154 C HA 0.132 4.583 4.460 -0.015 0.000 0.420 154 C C 0.446 175.562 174.990 0.209 0.000 1.314 154 C CA -0.329 58.809 59.018 0.199 0.000 1.963 154 C CB -0.524 27.321 27.740 0.175 0.000 2.686 154 C HN 0.630 nan 8.230 nan 0.000 0.609 155 F N 4.052 124.074 119.950 0.120 0.000 2.595 155 F HA 0.215 4.734 4.527 -0.013 0.000 0.359 155 F C -1.589 174.294 175.800 0.138 0.000 1.147 155 F CA -1.046 57.022 58.000 0.113 0.000 1.341 155 F CB 0.214 39.270 39.000 0.094 0.000 1.104 155 F HN 0.459 nan 8.300 nan 0.000 0.603 156 P HA 0.010 nan 4.420 nan 0.000 0.262 156 P C -0.683 176.815 177.300 0.330 0.000 1.182 156 P CA 0.084 63.219 63.100 0.059 0.000 0.761 156 P CB 0.259 31.903 31.700 -0.093 0.000 0.795 157 T N 1.528 116.233 114.554 0.252 0.000 2.828 157 T HA 0.220 4.561 4.350 -0.015 0.000 0.290 157 T C -1.820 172.996 174.700 0.193 0.000 1.019 157 T CA -1.670 60.576 62.100 0.244 0.000 1.031 157 T CB 0.406 69.347 68.868 0.121 0.000 1.001 157 T HN 0.128 nan 8.240 nan 0.000 0.531 158 P HA -0.153 nan 4.420 nan 0.000 0.216 158 P C 1.932 179.149 177.300 -0.138 0.000 1.150 158 P CA 1.021 63.895 63.100 -0.378 0.000 0.837 158 P CB 0.026 31.346 31.700 -0.634 0.000 0.786 159 Q N -0.075 119.677 119.800 -0.080 0.000 1.975 159 Q HA -0.221 4.110 4.340 -0.015 0.000 0.205 159 Q C 2.205 178.185 176.000 -0.034 0.000 0.990 159 Q CA 1.570 57.344 55.803 -0.049 0.000 0.845 159 Q CB -1.414 27.310 28.738 -0.024 0.000 0.913 159 Q HN 0.107 nan 8.270 nan 0.000 0.420 160 R N 1.137 121.633 120.500 -0.007 0.000 2.112 160 R HA -0.075 4.256 4.340 -0.015 0.000 0.242 160 R C 2.419 178.631 176.300 -0.147 0.000 1.137 160 R CA 1.525 57.612 56.100 -0.021 0.000 0.944 160 R CB -0.842 29.483 30.300 0.042 0.000 0.857 160 R HN 0.393 nan 8.270 nan 0.000 0.435 161 L N -0.483 120.660 121.223 -0.133 0.000 2.376 161 L HA 0.015 4.347 4.340 -0.015 0.000 0.219 161 L C 2.269 179.067 176.870 -0.121 0.000 1.133 161 L CA 0.834 55.545 54.840 -0.216 0.000 0.816 161 L CB -0.417 41.652 42.059 0.017 0.000 0.933 161 L HN 0.341 nan 8.230 nan 0.000 0.449 162 A N 0.067 122.845 122.820 -0.071 0.000 1.897 162 A HA 0.014 4.325 4.320 -0.015 0.000 0.215 162 A C 2.088 179.641 177.584 -0.053 0.000 1.181 162 A CA 1.287 53.292 52.037 -0.053 0.000 0.620 162 A CB -0.361 18.602 19.000 -0.061 0.000 0.821 162 A HN 0.321 nan 8.150 nan 0.000 0.443 163 A N -0.630 122.154 122.820 -0.060 0.000 2.476 163 A HA 0.642 4.953 4.320 -0.015 0.000 0.263 163 A C 0.843 178.404 177.584 -0.038 0.000 1.342 163 A CA 0.436 52.453 52.037 -0.034 0.000 0.926 163 A CB -1.039 17.953 19.000 -0.013 0.000 1.019 163 A HN 0.802 nan 8.150 nan 0.000 0.515 164 A N 0.007 122.765 122.820 -0.103 0.000 2.310 164 A HA 0.499 4.810 4.320 -0.015 0.000 0.299 164 A C -0.274 177.320 177.584 0.017 0.000 1.147 164 A CA -0.444 51.532 52.037 -0.101 0.000 0.818 164 A CB 0.182 18.904 19.000 -0.464 0.000 1.096 164 A HN 0.395 nan 8.150 nan 0.000 0.495 165 D N 2.130 122.591 120.400 0.103 0.000 2.401 165 D HA 0.276 4.907 4.640 -0.015 0.000 0.254 165 D C -1.818 174.532 176.300 0.083 0.000 1.192 165 D CA -1.131 52.920 54.000 0.085 0.000 0.885 165 D CB 0.816 41.672 40.800 0.093 0.000 1.147 165 D HN 0.161 nan 8.370 nan 0.000 0.478 166 P HA -0.084 nan 4.420 nan 0.000 0.242 166 P C 0.271 177.603 177.300 0.053 0.000 1.198 166 P CA 0.662 63.792 63.100 0.051 0.000 0.756 166 P CB 0.292 32.014 31.700 0.037 0.000 0.911 167 Q N -1.253 118.582 119.800 0.059 0.000 2.477 167 Q HA 0.270 4.601 4.340 -0.015 0.000 0.252 167 Q C 1.999 178.033 176.000 0.056 0.000 0.869 167 Q CA 0.636 56.467 55.803 0.047 0.000 0.969 167 Q CB -0.840 27.919 28.738 0.034 0.000 1.144 167 Q HN 0.015 nan 8.270 nan 0.000 0.577 168 A N 0.462 123.328 122.820 0.076 0.000 2.076 168 A HA -0.123 4.188 4.320 -0.015 0.000 0.220 168 A C 1.770 179.406 177.584 0.087 0.000 1.160 168 A CA 1.168 53.248 52.037 0.071 0.000 0.653 168 A CB -0.533 18.527 19.000 0.100 0.000 0.801 168 A HN 0.409 nan 8.150 nan 0.000 0.455 169 L N -1.213 120.086 121.223 0.127 0.000 2.084 169 L HA -0.064 4.267 4.340 -0.015 0.000 0.202 169 L C 2.526 179.439 176.870 0.071 0.000 1.074 169 L CA 1.496 56.414 54.840 0.129 0.000 0.757 169 L CB -0.388 41.754 42.059 0.138 0.000 0.918 169 L HN 0.399 nan 8.230 nan 0.000 0.444 170 K N 0.657 121.091 120.400 0.056 0.000 2.113 170 K HA -0.245 4.066 4.320 -0.015 0.000 0.208 170 K C 2.031 178.646 176.600 0.024 0.000 1.047 170 K CA 1.420 57.728 56.287 0.035 0.000 0.928 170 K CB -0.087 32.430 32.500 0.029 0.000 0.716 170 K HN 0.290 nan 8.250 nan 0.000 0.446 171 A N 1.725 124.559 122.820 0.024 0.000 1.859 171 A HA -0.190 4.121 4.320 -0.015 0.000 0.217 171 A C 2.072 179.658 177.584 0.003 0.000 1.198 171 A CA 1.834 53.877 52.037 0.010 0.000 0.629 171 A CB -0.913 18.090 19.000 0.005 0.000 0.830 171 A HN 0.377 nan 8.150 nan 0.000 0.446 172 L N -1.502 119.725 121.223 0.006 0.000 2.357 172 L HA -0.104 4.227 4.340 -0.015 0.000 0.220 172 L C 1.494 178.364 176.870 0.001 0.000 1.123 172 L CA 0.928 55.767 54.840 -0.002 0.000 0.782 172 L CB -0.820 41.242 42.059 0.006 0.000 0.910 172 L HN 0.743 nan 8.230 nan 0.000 0.442 173 G N 0.187 108.991 108.800 0.006 0.000 2.321 173 G HA2 -0.029 3.922 3.960 -0.015 0.000 0.177 173 G HA3 -0.029 3.922 3.960 -0.015 0.000 0.177 173 G C -0.266 174.637 174.900 0.005 0.000 1.072 173 G CA -0.060 45.041 45.100 0.001 0.000 0.768 173 G HN 0.242 nan 8.290 nan 0.000 0.481 174 M N -2.236 117.371 119.600 0.012 0.000 2.575 174 M HA 0.798 5.269 4.480 -0.015 0.000 0.284 174 M C -3.098 173.211 176.300 0.014 0.000 1.253 174 M CA -2.195 53.114 55.300 0.014 0.000 0.861 174 M CB 1.392 34.008 32.600 0.028 0.000 1.733 174 M HN -0.109 nan 8.290 nan 0.000 0.462 175 P HA 0.080 nan 4.420 nan 0.000 0.286 175 P C 0.224 177.535 177.300 0.019 0.000 1.278 175 P CA -0.426 62.680 63.100 0.010 0.000 0.785 175 P CB 0.450 32.153 31.700 0.005 0.000 1.269 176 L N -0.066 121.167 121.223 0.017 0.000 2.200 176 L HA 0.102 4.433 4.340 -0.015 0.000 0.200 176 L C 1.747 178.633 176.870 0.026 0.000 1.072 176 L CA 1.690 56.543 54.840 0.022 0.000 0.787 176 L CB -0.885 41.184 42.059 0.016 0.000 0.957 176 L HN 0.091 nan 8.230 nan 0.000 0.459 177 K N -0.621 119.792 120.400 0.022 0.000 2.519 177 K HA -0.173 4.138 4.320 -0.015 0.000 0.196 177 K C 1.964 178.588 176.600 0.039 0.000 1.041 177 K CA 0.571 56.874 56.287 0.026 0.000 0.954 177 K CB 0.040 32.551 32.500 0.019 0.000 0.774 177 K HN 0.094 nan 8.250 nan 0.000 0.480 178 R N 1.020 121.544 120.500 0.039 0.000 2.080 178 R HA 0.042 4.373 4.340 -0.015 0.000 0.222 178 R C 1.842 178.178 176.300 0.061 0.000 1.107 178 R CA 1.362 57.491 56.100 0.049 0.000 0.980 178 R CB -0.310 30.013 30.300 0.038 0.000 0.879 178 R HN 0.110 nan 8.270 nan 0.000 0.439 179 A N 0.556 123.409 122.820 0.055 0.000 2.072 179 A HA 0.034 4.345 4.320 -0.015 0.000 0.216 179 A C 1.641 179.263 177.584 0.064 0.000 1.156 179 A CA 0.747 52.820 52.037 0.061 0.000 0.701 179 A CB -0.250 18.785 19.000 0.058 0.000 0.816 179 A HN 0.308 nan 8.150 nan 0.000 0.458 180 E N 0.466 120.702 120.200 0.060 0.000 2.017 180 E HA -0.164 4.178 4.350 -0.015 0.000 0.193 180 E C 2.440 179.103 176.600 0.105 0.000 0.997 180 E CA 1.196 57.634 56.400 0.064 0.000 0.804 180 E CB -0.716 29.008 29.700 0.041 0.000 0.757 180 E HN 0.519 nan 8.360 nan 0.000 0.448 181 A N 2.149 125.034 122.820 0.108 0.000 1.881 181 A HA -0.245 4.067 4.320 -0.015 0.000 0.219 181 A C 2.450 180.144 177.584 0.182 0.000 1.215 181 A CA 1.901 54.032 52.037 0.156 0.000 0.648 181 A CB -1.131 17.945 19.000 0.127 0.000 0.832 181 A HN 0.192 nan 8.150 nan 0.000 0.455 182 L N -0.760 120.544 121.223 0.134 0.000 1.990 182 L HA -0.242 4.090 4.340 -0.015 0.000 0.213 182 L C 2.630 179.593 176.870 0.155 0.000 1.072 182 L CA 1.842 56.762 54.840 0.134 0.000 0.755 182 L CB -0.703 41.409 42.059 0.088 0.000 0.889 182 L HN 0.433 nan 8.230 nan 0.000 0.432 183 I N -0.965 119.672 120.570 0.111 0.000 2.264 183 I HA -0.343 3.818 4.170 -0.015 0.000 0.248 183 I C 2.608 178.786 176.117 0.101 0.000 1.111 183 I CA 1.422 62.772 61.300 0.083 0.000 1.382 183 I CB -0.483 37.549 38.000 0.054 0.000 1.060 183 I HN 0.357 nan 8.210 nan 0.000 0.418 184 H N 1.165 120.268 119.070 0.054 0.000 2.299 184 H HA -0.187 4.360 4.556 -0.015 0.000 0.302 184 H C 1.982 177.359 175.328 0.082 0.000 1.078 184 H CA 1.727 57.788 56.048 0.021 0.000 1.323 184 H CB -0.286 29.469 29.762 -0.012 0.000 1.381 184 H HN 0.142 nan 8.280 nan 0.000 0.498 185 L N 0.566 121.862 121.223 0.122 0.000 2.043 185 L HA -0.174 4.157 4.340 -0.015 0.000 0.212 185 L C 2.462 179.435 176.870 0.172 0.000 1.075 185 L CA 2.156 57.124 54.840 0.214 0.000 0.752 185 L CB -1.220 41.022 42.059 0.304 0.000 0.891 185 L HN 0.434 nan 8.230 nan 0.000 0.432 186 A N -0.749 122.192 122.820 0.202 0.000 1.902 186 A HA -0.253 4.058 4.320 -0.015 0.000 0.217 186 A C 2.088 179.576 177.584 -0.161 0.000 1.181 186 A CA 2.151 54.204 52.037 0.026 0.000 0.623 186 A CB -0.921 18.155 19.000 0.127 0.000 0.818 186 A HN 0.645 nan 8.150 nan 0.000 0.443 187 N N 0.060 118.679 118.700 -0.134 0.000 2.142 187 N HA 0.025 4.756 4.740 -0.015 0.000 0.186 187 N C 1.905 177.309 175.510 -0.177 0.000 1.023 187 N CA 1.297 54.254 53.050 -0.155 0.000 0.852 187 N CB -0.335 38.069 38.487 -0.137 0.000 0.998 187 N HN 0.456 nan 8.380 nan 0.000 0.424 188 A N 1.043 123.722 122.820 -0.235 0.000 1.903 188 A HA -0.180 4.131 4.320 -0.015 0.000 0.219 188 A C 2.297 179.848 177.584 -0.056 0.000 1.191 188 A CA 2.107 54.065 52.037 -0.132 0.000 0.638 188 A CB -1.250 17.761 19.000 0.019 0.000 0.823 188 A HN 0.351 nan 8.150 nan 0.000 0.451 189 A N -0.561 122.195 122.820 -0.106 0.000 1.902 189 A HA -0.058 4.254 4.320 -0.015 0.000 0.217 189 A C 2.196 179.681 177.584 -0.164 0.000 1.181 189 A CA 1.521 53.458 52.037 -0.167 0.000 0.623 189 A CB -0.633 18.080 19.000 -0.478 0.000 0.818 189 A HN 0.496 nan 8.150 nan 0.000 0.443 190 L N -0.992 120.119 121.223 -0.186 0.000 2.042 190 L HA -0.248 4.083 4.340 -0.015 0.000 0.210 190 L C 2.534 179.358 176.870 -0.076 0.000 1.076 190 L CA 1.995 56.757 54.840 -0.131 0.000 0.749 190 L CB -0.444 41.544 42.059 -0.118 0.000 0.893 190 L HN 0.478 nan 8.230 nan 0.000 0.432 191 E N -1.087 119.075 120.200 -0.064 0.000 2.250 191 E HA 0.047 4.388 4.350 -0.015 0.000 0.192 191 E C 1.195 177.788 176.600 -0.012 0.000 0.986 191 E CA 0.621 57.001 56.400 -0.034 0.000 0.849 191 E CB 0.329 30.009 29.700 -0.034 0.000 0.797 191 E HN 0.508 nan 8.360 nan 0.000 0.482 192 G N 0.433 109.231 108.800 -0.003 0.000 2.135 192 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.183 192 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.183 192 G C 0.867 175.802 174.900 0.059 0.000 1.004 192 G CA 0.351 45.467 45.100 0.026 0.000 0.677 192 G HN 0.230 nan 8.290 nan 0.000 0.512 193 T N -0.211 114.388 114.554 0.076 0.000 3.067 193 T HA 0.222 4.563 4.350 -0.015 0.000 0.257 193 T C 0.922 175.756 174.700 0.223 0.000 1.105 193 T CA 0.889 63.072 62.100 0.138 0.000 1.104 193 T CB 0.273 69.219 68.868 0.130 0.000 0.925 193 T HN 0.412 nan 8.240 nan 0.000 0.498 194 L N 3.427 124.770 121.223 0.200 0.000 2.255 194 L HA 0.405 4.736 4.340 -0.015 0.000 0.289 194 L C -2.669 174.360 176.870 0.266 0.000 1.046 194 L CA -2.495 52.475 54.840 0.216 0.000 0.816 194 L CB 0.591 42.755 42.059 0.175 0.000 1.197 194 L HN -0.203 nan 8.230 nan 0.000 0.427 195 P HA 0.061 nan 4.420 nan 0.000 0.261 195 P C 0.293 177.886 177.300 0.488 0.000 1.203 195 P CA 0.110 63.401 63.100 0.318 0.000 0.767 195 P CB 0.455 32.273 31.700 0.195 0.000 0.785 196 M N 0.786 120.549 119.600 0.271 0.000 2.558 196 M HA 0.071 4.542 4.480 -0.015 0.000 0.255 196 M C 0.855 177.286 176.300 0.218 0.000 1.113 196 M CA 0.902 56.364 55.300 0.270 0.000 1.097 196 M CB -0.641 32.056 32.600 0.161 0.000 1.426 196 M HN 0.258 nan 8.290 nan 0.000 0.488 197 T N -0.113 114.491 114.554 0.082 0.000 2.896 197 T HA 0.508 4.850 4.350 -0.015 0.000 0.297 197 T C -0.736 173.723 174.700 -0.402 0.000 1.108 197 T CA -0.686 61.389 62.100 -0.043 0.000 1.004 197 T CB 1.814 70.652 68.868 -0.050 0.000 1.159 197 T HN 0.140 nan 8.240 nan 0.000 0.499 198 I N 5.690 126.016 120.570 -0.405 0.000 2.742 198 I HA 0.199 4.360 4.170 -0.015 0.000 0.287 198 I C -1.666 174.108 176.117 -0.571 0.000 1.186 198 I CA -1.232 59.674 61.300 -0.657 0.000 1.417 198 I CB 0.806 38.667 38.000 -0.232 0.000 1.377 198 I HN 0.474 nan 8.210 nan 0.000 0.556 199 P HA 0.147 nan 4.420 nan 0.000 0.278 199 P C 0.497 177.628 177.300 -0.282 0.000 1.238 199 P CA -0.401 62.418 63.100 -0.467 0.000 0.794 199 P CB 1.225 32.601 31.700 -0.540 0.000 0.955 200 G N 1.439 110.131 108.800 -0.181 0.000 2.462 200 G HA2 -0.183 3.768 3.960 -0.015 0.000 0.220 200 G HA3 -0.183 3.768 3.960 -0.015 0.000 0.220 200 G C 0.350 175.190 174.900 -0.101 0.000 1.121 200 G CA 0.628 45.658 45.100 -0.118 0.000 0.758 200 G HN 0.583 nan 8.290 nan 0.000 0.559 201 D N -0.292 120.043 120.400 -0.109 0.000 2.446 201 D HA 0.371 5.003 4.640 -0.015 0.000 0.251 201 D C 1.319 177.579 176.300 -0.067 0.000 1.137 201 D CA -0.587 53.372 54.000 -0.068 0.000 0.890 201 D CB 1.438 42.213 40.800 -0.042 0.000 1.071 201 D HN -0.102 nan 8.370 nan 0.000 0.528 202 V N 3.463 123.351 119.914 -0.043 0.000 2.295 202 V HA -0.204 3.907 4.120 -0.015 0.000 0.246 202 V C 2.033 178.190 176.094 0.104 0.000 1.049 202 V CA 1.588 63.907 62.300 0.033 0.000 1.024 202 V CB -0.322 31.542 31.823 0.070 0.000 0.648 202 V HN 0.444 nan 8.190 nan 0.000 0.447 203 E N -0.139 120.099 120.200 0.064 0.000 2.038 203 E HA -0.268 4.073 4.350 -0.015 0.000 0.195 203 E C 2.206 178.851 176.600 0.075 0.000 1.000 203 E CA 1.616 58.058 56.400 0.069 0.000 0.803 203 E CB -0.387 29.338 29.700 0.041 0.000 0.750 203 E HN 0.536 nan 8.360 nan 0.000 0.448 204 Q N 0.236 120.067 119.800 0.052 0.000 2.050 204 Q HA -0.065 4.266 4.340 -0.015 0.000 0.202 204 Q C 2.004 178.053 176.000 0.083 0.000 0.980 204 Q CA 2.017 57.852 55.803 0.054 0.000 0.840 204 Q CB -0.647 28.108 28.738 0.028 0.000 0.898 204 Q HN 0.261 nan 8.270 nan 0.000 0.424 205 A N 0.046 122.917 122.820 0.086 0.000 1.908 205 A HA -0.206 4.106 4.320 -0.015 0.000 0.218 205 A C 2.160 179.899 177.584 0.258 0.000 1.181 205 A CA 1.884 54.010 52.037 0.149 0.000 0.627 205 A CB -0.599 18.429 19.000 0.048 0.000 0.818 205 A HN 0.517 nan 8.150 nan 0.000 0.445 206 M N -0.999 118.756 119.600 0.258 0.000 2.175 206 M HA -0.142 4.329 4.480 -0.015 0.000 0.264 206 M C 2.271 178.638 176.300 0.112 0.000 1.063 206 M CA 1.963 57.378 55.300 0.192 0.000 1.119 206 M CB -0.336 32.362 32.600 0.163 0.000 1.377 206 M HN 0.549 nan 8.290 nan 0.000 0.415 207 K N 0.254 120.719 120.400 0.108 0.000 2.009 207 K HA -0.167 4.144 4.320 -0.015 0.000 0.210 207 K C 1.733 178.399 176.600 0.109 0.000 1.049 207 K CA 2.178 58.520 56.287 0.093 0.000 0.929 207 K CB -0.198 32.351 32.500 0.080 0.000 0.714 207 K HN 0.187 nan 8.250 nan 0.000 0.440 208 T N 2.033 116.663 114.554 0.127 0.000 2.665 208 T HA -0.168 4.173 4.350 -0.015 0.000 0.268 208 T C 1.793 176.617 174.700 0.207 0.000 1.035 208 T CA 1.623 63.829 62.100 0.176 0.000 1.151 208 T CB -0.227 68.753 68.868 0.187 0.000 0.862 208 T HN 0.187 nan 8.240 nan 0.000 0.438 209 L N 0.796 122.040 121.223 0.034 0.000 2.079 209 L HA -0.183 4.148 4.340 -0.015 0.000 0.210 209 L C 2.839 179.685 176.870 -0.039 0.000 1.081 209 L CA 1.448 56.116 54.840 -0.287 0.000 0.752 209 L CB -0.609 41.239 42.059 -0.352 0.000 0.896 209 L HN 0.381 nan 8.230 nan 0.000 0.433 210 Q N -0.839 118.997 119.800 0.061 0.000 2.439 210 Q HA -0.177 4.154 4.340 -0.015 0.000 0.211 210 Q C 2.016 178.115 176.000 0.164 0.000 0.978 210 Q CA 1.758 57.622 55.803 0.102 0.000 0.897 210 Q CB -0.181 28.609 28.738 0.087 0.000 0.956 210 Q HN 0.655 nan 8.270 nan 0.000 0.483 211 T N -2.401 112.298 114.554 0.241 0.000 3.055 211 T HA -0.009 4.332 4.350 -0.015 0.000 0.265 211 T C 0.399 175.230 174.700 0.217 0.000 1.111 211 T CA -0.169 62.052 62.100 0.202 0.000 1.118 211 T CB -0.111 68.865 68.868 0.180 0.000 0.909 211 T HN -0.086 nan 8.240 nan 0.000 0.501 212 F N 4.165 124.129 119.950 0.023 0.000 2.572 212 F HA 0.311 4.830 4.527 -0.014 0.000 0.370 212 F C -1.786 173.984 175.800 -0.050 0.000 1.103 212 F CA -2.821 55.186 58.000 0.011 0.000 1.286 212 F CB 0.202 39.275 39.000 0.122 0.000 1.105 212 F HN 0.050 nan 8.300 nan 0.000 0.583 213 P HA 0.131 nan 4.420 nan 0.000 0.267 213 P C 0.660 178.009 177.300 0.081 0.000 1.209 213 P CA 0.787 63.866 63.100 -0.035 0.000 0.763 213 P CB 0.938 32.547 31.700 -0.153 0.000 0.816 214 G N 3.367 112.214 108.800 0.079 0.000 2.217 214 G HA2 -0.230 3.722 3.960 -0.015 0.000 0.246 214 G HA3 -0.230 3.722 3.960 -0.015 0.000 0.246 214 G C 0.111 175.082 174.900 0.119 0.000 0.990 214 G CA -0.241 44.916 45.100 0.095 0.000 0.627 214 G HN 0.535 nan 8.290 nan 0.000 0.522 215 I N 2.302 122.956 120.570 0.140 0.000 2.307 215 I HA 0.550 4.711 4.170 -0.015 0.000 0.289 215 I C 1.166 177.350 176.117 0.113 0.000 1.021 215 I CA -0.062 61.307 61.300 0.115 0.000 1.224 215 I CB 1.084 39.122 38.000 0.064 0.000 1.376 215 I HN 0.189 nan 8.210 nan 0.000 0.470 216 G N 4.654 113.535 108.800 0.136 0.000 2.671 216 G HA2 0.300 4.251 3.960 -0.015 0.000 0.275 216 G HA3 0.300 4.251 3.960 -0.015 0.000 0.275 216 G C 0.653 175.639 174.900 0.143 0.000 1.368 216 G CA -0.502 44.680 45.100 0.137 0.000 1.044 216 G HN 0.604 nan 8.290 nan 0.000 0.543 217 R N -1.588 119.003 120.500 0.151 0.000 2.096 217 R HA -0.094 4.237 4.340 -0.015 0.000 0.235 217 R C 2.126 178.528 176.300 0.171 0.000 1.127 217 R CA 1.627 57.810 56.100 0.139 0.000 0.968 217 R CB -0.280 30.099 30.300 0.133 0.000 0.861 217 R HN 0.661 nan 8.270 nan 0.000 0.440 218 W N 0.861 122.202 121.300 0.068 0.000 2.353 218 W HA -0.158 4.495 4.660 -0.011 0.000 0.319 218 W C 1.935 178.519 176.519 0.107 0.000 1.207 218 W CA 2.148 59.543 57.345 0.083 0.000 1.291 218 W CB -0.681 28.820 29.460 0.069 0.000 1.159 218 W HN -0.060 nan 8.180 nan 0.000 0.478 219 T N 1.048 115.784 114.554 0.303 0.000 2.607 219 T HA -0.296 4.045 4.350 -0.015 0.000 0.267 219 T C 1.958 176.618 174.700 -0.067 0.000 1.049 219 T CA 2.545 64.696 62.100 0.085 0.000 1.162 219 T CB -1.284 67.713 68.868 0.214 0.000 0.863 219 T HN 0.296 nan 8.240 nan 0.000 0.424 220 A N 1.838 124.638 122.820 -0.034 0.000 1.903 220 A HA -0.285 4.026 4.320 -0.015 0.000 0.219 220 A C 2.166 179.706 177.584 -0.073 0.000 1.191 220 A CA 2.385 54.380 52.037 -0.070 0.000 0.638 220 A CB -1.186 17.798 19.000 -0.026 0.000 0.823 220 A HN 0.659 nan 8.150 nan 0.000 0.451 221 N N -2.086 116.561 118.700 -0.089 0.000 2.013 221 N HA -0.229 4.502 4.740 -0.015 0.000 0.195 221 N C 1.812 177.203 175.510 -0.199 0.000 1.051 221 N CA 1.684 54.662 53.050 -0.119 0.000 0.851 221 N CB -0.370 38.047 38.487 -0.115 0.000 1.044 221 N HN 0.550 nan 8.380 nan 0.000 0.422 222 Y N 0.897 120.891 120.300 -0.510 0.000 2.228 222 Y HA -0.268 4.273 4.550 -0.014 0.000 0.285 222 Y C 2.020 177.704 175.900 -0.360 0.000 1.178 222 Y CA 1.356 59.142 58.100 -0.523 0.000 1.202 222 Y CB -0.533 37.380 38.460 -0.911 0.000 0.974 222 Y HN 0.142 nan 8.280 nan 0.000 0.527 223 F N 0.038 119.709 119.950 -0.465 0.000 2.186 223 F HA -0.047 4.471 4.527 -0.014 0.000 0.299 223 F C 2.260 177.612 175.800 -0.746 0.000 1.090 223 F CA 1.269 58.911 58.000 -0.597 0.000 1.307 223 F CB -0.757 37.906 39.000 -0.561 0.000 1.019 223 F HN 0.037 nan 8.300 nan 0.000 0.489 224 A N 0.446 122.887 122.820 -0.632 0.000 1.873 224 A HA -0.142 4.169 4.320 -0.015 0.000 0.215 224 A C 2.102 179.450 177.584 -0.393 0.000 1.186 224 A CA 1.642 53.357 52.037 -0.535 0.000 0.616 224 A CB -1.284 17.681 19.000 -0.057 0.000 0.823 224 A HN 0.455 nan 8.150 nan 0.000 0.442 225 L N -0.340 120.658 121.223 -0.375 0.000 1.989 225 L HA -0.158 4.173 4.340 -0.015 0.000 0.211 225 L C 2.447 179.058 176.870 -0.433 0.000 1.071 225 L CA 2.074 56.704 54.840 -0.350 0.000 0.749 225 L CB -0.466 41.395 42.059 -0.329 0.000 0.890 225 L HN 0.313 nan 8.230 nan 0.000 0.431 226 R N -1.365 118.770 120.500 -0.608 0.000 2.128 226 R HA 0.165 4.496 4.340 -0.015 0.000 0.211 226 R C 2.076 178.033 176.300 -0.572 0.000 1.067 226 R CA 0.879 56.635 56.100 -0.574 0.000 1.010 226 R CB -0.746 29.148 30.300 -0.678 0.000 0.922 226 R HN 0.508 nan 8.270 nan 0.000 0.457 227 G N -0.281 108.003 108.800 -0.861 0.000 2.430 227 G HA2 -0.161 3.790 3.960 -0.015 0.000 0.216 227 G HA3 -0.161 3.790 3.960 -0.015 0.000 0.216 227 G C 0.687 175.216 174.900 -0.619 0.000 1.146 227 G CA 0.134 44.660 45.100 -0.957 0.000 0.793 227 G HN 0.262 nan 8.290 nan 0.000 0.537 228 W N -0.614 120.349 121.300 -0.561 0.000 2.998 228 W HA 0.342 4.997 4.660 -0.009 0.000 0.336 228 W C 0.755 177.123 176.519 -0.253 0.000 1.112 228 W CA -0.529 56.613 57.345 -0.339 0.000 1.682 228 W CB -0.115 29.180 29.460 -0.277 0.000 1.065 228 W HN 0.253 nan 8.180 nan 0.000 0.570 229 Q N -0.579 119.154 119.800 -0.111 0.000 2.475 229 Q HA -0.158 4.173 4.340 -0.015 0.000 0.280 229 Q C 0.311 176.273 176.000 -0.063 0.000 1.234 229 Q CA 0.927 56.652 55.803 -0.130 0.000 0.873 229 Q CB -2.067 26.610 28.738 -0.102 0.000 1.256 229 Q HN 0.145 nan 8.270 nan 0.000 0.475 230 A N 0.471 123.275 122.820 -0.025 0.000 2.477 230 A HA 0.264 4.575 4.320 -0.015 0.000 0.246 230 A C 0.976 178.538 177.584 -0.036 0.000 1.078 230 A CA 0.048 52.096 52.037 0.018 0.000 0.770 230 A CB 0.450 19.497 19.000 0.079 0.000 1.011 230 A HN 0.181 nan 8.150 nan 0.000 0.494 231 K N 1.052 121.470 120.400 0.030 0.000 2.361 231 K HA 0.056 4.368 4.320 -0.015 0.000 0.194 231 K C -0.135 176.534 176.600 0.114 0.000 1.032 231 K CA 0.566 56.898 56.287 0.076 0.000 1.048 231 K CB 0.369 33.099 32.500 0.382 0.000 0.842 231 K HN 0.741 nan 8.250 nan 0.000 0.526 232 D N 1.265 121.695 120.400 0.049 0.000 2.670 232 D HA 0.030 4.661 4.640 -0.015 0.000 0.255 232 D C -0.374 175.966 176.300 0.066 0.000 1.286 232 D CA -0.332 53.696 54.000 0.048 0.000 0.830 232 D CB 0.349 41.120 40.800 -0.049 0.000 1.065 232 D HN -0.095 nan 8.370 nan 0.000 0.486 233 V N -2.246 117.699 119.914 0.052 0.000 3.096 233 V HA 0.764 4.875 4.120 -0.015 0.000 0.319 233 V C -0.592 175.575 176.094 0.122 0.000 1.082 233 V CA -0.712 61.627 62.300 0.065 0.000 1.022 233 V CB 1.733 33.557 31.823 0.002 0.000 1.103 233 V HN -0.011 nan 8.190 nan 0.000 0.455 234 F N 1.235 121.166 119.950 -0.031 0.000 2.643 234 F HA 0.778 5.295 4.527 -0.017 0.000 0.314 234 F C -1.093 174.678 175.800 -0.049 0.000 1.096 234 F CA -0.944 57.034 58.000 -0.037 0.000 0.953 234 F CB 2.230 41.251 39.000 0.035 0.000 1.345 234 F HN 0.459 nan 8.300 nan 0.000 0.468 235 L N 5.501 126.576 121.223 -0.248 0.000 2.581 235 L HA 0.390 4.721 4.340 -0.015 0.000 0.241 235 L C -1.875 175.111 176.870 0.193 0.000 1.265 235 L CA -1.269 53.554 54.840 -0.028 0.000 0.954 235 L CB 0.938 42.913 42.059 -0.140 0.000 1.269 235 L HN 0.315 nan 8.230 nan 0.000 0.475 236 P HA -0.102 nan 4.420 nan 0.000 0.226 236 P C 0.233 177.667 177.300 0.223 0.000 1.153 236 P CA 1.049 64.310 63.100 0.269 0.000 0.777 236 P CB 0.520 32.316 31.700 0.160 0.000 0.794 237 D N -0.177 120.383 120.400 0.267 0.000 2.339 237 D HA -0.005 4.626 4.640 -0.015 0.000 0.217 237 D C 0.410 176.910 176.300 0.334 0.000 1.050 237 D CA 0.271 54.437 54.000 0.276 0.000 0.856 237 D CB -0.170 40.809 40.800 0.298 0.000 0.922 237 D HN 0.292 nan 8.370 nan 0.000 0.518 238 D N -0.320 120.341 120.400 0.435 0.000 2.414 238 D HA -0.127 4.504 4.640 -0.015 0.000 0.242 238 D C 1.291 177.772 176.300 0.301 0.000 1.129 238 D CA -0.291 53.988 54.000 0.464 0.000 0.885 238 D CB 0.859 42.033 40.800 0.623 0.000 1.198 238 D HN -0.130 nan 8.370 nan 0.000 0.437 239 Y N 4.102 124.449 120.300 0.078 0.000 2.030 239 Y HA -0.208 4.334 4.550 -0.015 0.000 0.274 239 Y C 1.641 177.610 175.900 0.115 0.000 1.153 239 Y CA 1.673 59.796 58.100 0.037 0.000 1.115 239 Y CB -0.764 37.656 38.460 -0.066 0.000 0.969 239 Y HN 0.548 nan 8.280 nan 0.000 0.488 240 L N 0.218 121.359 121.223 -0.137 0.000 2.127 240 L HA -0.191 4.140 4.340 -0.015 0.000 0.211 240 L C 2.161 179.082 176.870 0.085 0.000 1.089 240 L CA 1.472 56.205 54.840 -0.178 0.000 0.757 240 L CB -1.022 40.999 42.059 -0.063 0.000 0.899 240 L HN 0.376 nan 8.230 nan 0.000 0.434 241 I N -0.416 120.325 120.570 0.286 0.000 2.315 241 I HA -0.267 3.894 4.170 -0.015 0.000 0.248 241 I C 2.389 178.747 176.117 0.402 0.000 1.117 241 I CA 1.197 62.720 61.300 0.371 0.000 1.404 241 I CB -0.965 37.248 38.000 0.354 0.000 1.071 241 I HN 0.363 nan 8.210 nan 0.000 0.419 242 K N 0.352 120.894 120.400 0.237 0.000 2.057 242 K HA -0.190 4.121 4.320 -0.015 0.000 0.207 242 K C 2.011 178.710 176.600 0.165 0.000 1.049 242 K CA 1.192 57.603 56.287 0.206 0.000 0.931 242 K CB -0.142 32.431 32.500 0.122 0.000 0.714 242 K HN 0.456 nan 8.250 nan 0.000 0.440 243 Q N 0.196 120.004 119.800 0.014 0.000 2.167 243 Q HA -0.083 4.249 4.340 -0.015 0.000 0.202 243 Q C 1.942 177.978 176.000 0.061 0.000 0.970 243 Q CA 0.821 56.613 55.803 -0.018 0.000 0.855 243 Q CB 0.009 28.647 28.738 -0.166 0.000 0.911 243 Q HN 0.200 nan 8.270 nan 0.000 0.438 244 R N -0.176 120.396 120.500 0.119 0.000 2.235 244 R HA -0.003 4.329 4.340 -0.015 0.000 0.213 244 R C 0.264 176.546 176.300 -0.030 0.000 1.059 244 R CA 0.652 56.812 56.100 0.099 0.000 0.997 244 R CB 0.124 30.481 30.300 0.094 0.000 0.884 244 R HN 0.193 nan 8.270 nan 0.000 0.462 245 F N 0.857 120.917 119.950 0.184 0.000 2.627 245 F HA 0.337 4.855 4.527 -0.015 0.000 0.329 245 F C -2.115 173.718 175.800 0.055 0.000 1.378 245 F CA -2.663 55.408 58.000 0.119 0.000 1.134 245 F CB 0.810 39.879 39.000 0.114 0.000 1.229 245 F HN -0.279 nan 8.300 nan 0.000 0.537 246 P HA -0.057 nan 4.420 nan 0.000 0.257 246 P C 1.026 178.383 177.300 0.095 0.000 1.144 246 P CA 2.012 65.165 63.100 0.089 0.000 0.761 246 P CB 0.426 32.148 31.700 0.037 0.000 0.734 247 G N 3.406 112.256 108.800 0.084 0.000 5.229 247 G HA2 -0.377 3.574 3.960 -0.015 0.000 0.250 247 G HA3 -0.377 3.574 3.960 -0.015 0.000 0.250 247 G C 0.376 175.322 174.900 0.077 0.000 1.380 247 G CA 0.254 45.395 45.100 0.070 0.000 0.933 247 G HN 0.571 nan 8.290 nan 0.000 0.731 248 M N 2.497 122.150 119.600 0.087 0.000 2.068 248 M HA 0.051 4.522 4.480 -0.015 0.000 0.364 248 M C 1.303 177.629 176.300 0.043 0.000 0.940 248 M CA 1.470 56.809 55.300 0.065 0.000 0.773 248 M CB -0.183 32.466 32.600 0.080 0.000 1.619 248 M HN 0.878 nan 8.290 nan 0.000 0.484 249 T N 0.126 114.690 114.554 0.017 0.000 2.882 249 T HA 0.348 4.690 4.350 -0.015 0.000 0.287 249 T C -2.049 172.645 174.700 -0.009 0.000 0.992 249 T CA -2.000 60.108 62.100 0.014 0.000 1.076 249 T CB 1.185 70.061 68.868 0.014 0.000 0.961 249 T HN 0.418 nan 8.240 nan 0.000 0.490 250 P HA -0.094 nan 4.420 nan 0.000 0.224 250 P C 0.858 178.151 177.300 -0.011 0.000 1.138 250 P CA 1.046 64.155 63.100 0.014 0.000 0.780 250 P CB -0.106 31.625 31.700 0.051 0.000 0.755 251 A N -1.945 120.862 122.820 -0.023 0.000 2.259 251 A HA 0.077 4.388 4.320 -0.015 0.000 0.213 251 A C 1.988 179.538 177.584 -0.056 0.000 1.209 251 A CA 0.159 52.177 52.037 -0.031 0.000 0.910 251 A CB -0.175 18.817 19.000 -0.012 0.000 0.946 251 A HN 0.085 nan 8.150 nan 0.000 0.497 252 Q N -0.367 119.396 119.800 -0.063 0.000 2.250 252 Q HA 0.147 4.478 4.340 -0.015 0.000 0.200 252 Q C 1.638 177.559 176.000 -0.131 0.000 0.941 252 Q CA 0.736 56.503 55.803 -0.061 0.000 0.872 252 Q CB -0.009 28.713 28.738 -0.027 0.000 0.965 252 Q HN 0.685 nan 8.270 nan 0.000 0.480 253 I N 0.436 120.855 120.570 -0.251 0.000 2.133 253 I HA -0.289 3.872 4.170 -0.015 0.000 0.238 253 I C 2.562 178.423 176.117 -0.426 0.000 1.074 253 I CA 1.101 62.061 61.300 -0.567 0.000 1.342 253 I CB -0.206 37.442 38.000 -0.588 0.000 1.053 253 I HN 0.119 nan 8.210 nan 0.000 0.404 254 R N 0.708 121.050 120.500 -0.263 0.000 2.113 254 R HA -0.271 4.060 4.340 -0.015 0.000 0.244 254 R C 2.431 178.613 176.300 -0.196 0.000 1.142 254 R CA 1.929 57.908 56.100 -0.203 0.000 0.953 254 R CB -0.208 30.041 30.300 -0.086 0.000 0.860 254 R HN 0.085 nan 8.270 nan 0.000 0.438 255 R N -0.914 119.501 120.500 -0.142 0.000 2.081 255 R HA -0.173 4.158 4.340 -0.015 0.000 0.235 255 R C 1.992 178.206 176.300 -0.144 0.000 1.131 255 R CA 1.795 57.825 56.100 -0.116 0.000 0.960 255 R CB -0.701 29.559 30.300 -0.068 0.000 0.856 255 R HN 0.387 nan 8.270 nan 0.000 0.436 256 Y N -0.103 120.032 120.300 -0.274 0.000 2.220 256 Y HA 0.044 4.586 4.550 -0.013 0.000 0.291 256 Y C 1.951 177.527 175.900 -0.538 0.000 1.129 256 Y CA 1.358 59.280 58.100 -0.297 0.000 1.161 256 Y CB -0.472 37.908 38.460 -0.133 0.000 0.997 256 Y HN 0.144 nan 8.280 nan 0.000 0.522 257 A N 0.380 122.979 122.820 -0.367 0.000 2.019 257 A HA -0.199 4.113 4.320 -0.015 0.000 0.219 257 A C 1.968 179.299 177.584 -0.422 0.000 1.164 257 A CA 1.693 53.395 52.037 -0.559 0.000 0.644 257 A CB -0.701 17.733 19.000 -0.943 0.000 0.805 257 A HN 0.647 nan 8.150 nan 0.000 0.449 258 E N -0.148 119.850 120.200 -0.336 0.000 2.273 258 E HA -0.271 4.071 4.350 -0.015 0.000 0.198 258 E C 2.021 178.458 176.600 -0.271 0.000 1.002 258 E CA 1.290 57.553 56.400 -0.228 0.000 0.828 258 E CB -0.293 29.295 29.700 -0.188 0.000 0.747 258 E HN 0.852 nan 8.360 nan 0.000 0.491 259 R N 0.319 120.515 120.500 -0.507 0.000 2.237 259 R HA -0.105 4.226 4.340 -0.015 0.000 0.219 259 R C 0.957 177.054 176.300 -0.339 0.000 1.080 259 R CA 0.868 56.655 56.100 -0.521 0.000 0.995 259 R CB -0.116 29.698 30.300 -0.810 0.000 0.875 259 R HN 0.209 nan 8.270 nan 0.000 0.462 260 W N 2.258 123.550 121.300 -0.013 0.000 3.239 260 W HA 0.328 4.976 4.660 -0.019 0.000 0.368 260 W C -0.293 176.255 176.519 0.049 0.000 1.154 260 W CA -1.117 56.265 57.345 0.062 0.000 1.860 260 W CB -0.043 29.497 29.460 0.132 0.000 1.094 260 W HN -0.040 nan 8.180 nan 0.000 0.643 261 K N 2.402 122.866 120.400 0.107 0.000 2.414 261 K HA 0.004 4.316 4.320 -0.015 0.000 0.272 261 K C -1.410 175.116 176.600 -0.124 0.000 0.993 261 K CA -0.491 55.782 56.287 -0.023 0.000 0.964 261 K CB 0.756 33.209 32.500 -0.077 0.000 0.925 261 K HN -0.191 nan 8.250 nan 0.000 0.487 262 P HA 0.117 nan 4.420 nan 0.000 0.250 262 P C -1.039 175.886 177.300 -0.625 0.000 1.808 262 P CA -0.176 62.601 63.100 -0.539 0.000 1.117 262 P CB -0.163 31.126 31.700 -0.685 0.000 1.602 263 W N -0.071 121.330 121.300 0.169 0.000 2.145 263 W HA 0.428 5.086 4.660 -0.004 0.000 0.370 263 W C 1.587 178.240 176.519 0.224 0.000 0.850 263 W CA -0.656 56.823 57.345 0.222 0.000 2.615 263 W CB 0.346 29.948 29.460 0.236 0.000 1.376 263 W HN -0.118 nan 8.180 nan 0.000 0.654 264 R N 0.002 120.713 120.500 0.352 0.000 2.127 264 R HA -0.144 4.188 4.340 -0.015 0.000 0.238 264 R C 2.065 178.512 176.300 0.246 0.000 1.134 264 R CA 1.756 58.097 56.100 0.402 0.000 0.975 264 R CB -0.198 30.342 30.300 0.399 0.000 0.865 264 R HN 0.083 nan 8.270 nan 0.000 0.447 265 S N -0.214 115.535 115.700 0.082 0.000 2.368 265 S HA -0.153 4.308 4.470 -0.015 0.000 0.225 265 S C 1.507 175.947 174.600 -0.267 0.000 1.030 265 S CA 1.255 59.352 58.200 -0.171 0.000 0.999 265 S CB -0.259 62.778 63.200 -0.272 0.000 0.844 265 S HN 0.315 nan 8.310 nan 0.000 0.459 266 Y N 1.679 121.975 120.300 -0.006 0.000 2.133 266 Y HA -0.049 4.490 4.550 -0.019 0.000 0.287 266 Y C 2.721 178.581 175.900 -0.067 0.000 1.134 266 Y CA 0.559 58.609 58.100 -0.083 0.000 1.133 266 Y CB -1.110 37.321 38.460 -0.049 0.000 0.987 266 Y HN 0.240 nan 8.280 nan 0.000 0.502 267 A N 0.069 122.938 122.820 0.082 0.000 1.927 267 A HA -0.268 4.043 4.320 -0.015 0.000 0.220 267 A C 2.247 179.668 177.584 -0.272 0.000 1.185 267 A CA 2.037 53.927 52.037 -0.245 0.000 0.639 267 A CB -1.264 17.486 19.000 -0.418 0.000 0.820 267 A HN 0.467 nan 8.150 nan 0.000 0.451 268 L N -0.363 120.703 121.223 -0.262 0.000 1.989 268 L HA -0.171 4.160 4.340 -0.015 0.000 0.211 268 L C 2.393 178.966 176.870 -0.495 0.000 1.071 268 L CA 1.986 56.444 54.840 -0.636 0.000 0.749 268 L CB -0.495 41.030 42.059 -0.890 0.000 0.890 268 L HN 0.439 nan 8.230 nan 0.000 0.431 269 L N -1.209 119.829 121.223 -0.308 0.000 1.989 269 L HA -0.300 4.031 4.340 -0.015 0.000 0.211 269 L C 2.550 179.416 176.870 -0.006 0.000 1.071 269 L CA 1.809 56.619 54.840 -0.050 0.000 0.749 269 L CB -0.915 41.013 42.059 -0.219 0.000 0.890 269 L HN 0.392 nan 8.230 nan 0.000 0.431 270 H N -0.564 118.402 119.070 -0.173 0.000 2.352 270 H HA -0.176 4.371 4.556 -0.016 0.000 0.299 270 H C 2.285 177.500 175.328 -0.188 0.000 1.097 270 H CA 1.879 57.807 56.048 -0.200 0.000 1.311 270 H CB -0.103 29.477 29.762 -0.303 0.000 1.377 270 H HN 0.249 nan 8.280 nan 0.000 0.504 271 I N -0.842 119.586 120.570 -0.237 0.000 2.315 271 I HA -0.291 3.870 4.170 -0.015 0.000 0.248 271 I C 1.858 177.952 176.117 -0.039 0.000 1.117 271 I CA 0.624 61.665 61.300 -0.432 0.000 1.404 271 I CB -0.194 37.421 38.000 -0.642 0.000 1.071 271 I HN 0.397 nan 8.210 nan 0.000 0.419 272 W N 0.915 122.160 121.300 -0.091 0.000 2.335 272 W HA -0.196 4.457 4.660 -0.011 0.000 0.311 272 W C 1.651 178.069 176.519 -0.168 0.000 1.213 272 W CA 1.017 58.313 57.345 -0.081 0.000 1.274 272 W CB -0.956 28.539 29.460 0.058 0.000 1.148 272 W HN 0.145 nan 8.180 nan 0.000 0.498 273 Y N -0.372 120.081 120.300 0.254 0.000 2.801 273 Y HA 0.245 4.787 4.550 -0.015 0.000 0.340 273 Y C 0.117 176.081 175.900 0.107 0.000 1.088 273 Y CA 0.317 58.527 58.100 0.183 0.000 1.444 273 Y CB -0.394 38.220 38.460 0.256 0.000 1.251 273 Y HN -0.370 nan 8.280 nan 0.000 0.522 274 T N -0.671 113.983 114.554 0.166 0.000 3.160 274 T HA 0.071 4.413 4.350 -0.015 0.000 0.346 274 T C 0.929 175.731 174.700 0.170 0.000 1.027 274 T CA -0.535 61.663 62.100 0.164 0.000 1.287 274 T CB 0.847 69.816 68.868 0.168 0.000 0.997 274 T HN 0.419 nan 8.240 nan 0.000 0.518 275 E N 2.840 123.111 120.200 0.119 0.000 2.021 275 E HA -0.141 4.201 4.350 -0.015 0.000 0.200 275 E C 2.143 178.812 176.600 0.115 0.000 1.015 275 E CA 1.688 58.142 56.400 0.091 0.000 0.824 275 E CB -0.228 29.501 29.700 0.049 0.000 0.762 275 E HN 0.684 nan 8.360 nan 0.000 0.454 276 G N 0.162 109.023 108.800 0.102 0.000 2.916 276 G HA2 -0.188 3.764 3.960 -0.015 0.000 0.205 276 G HA3 -0.188 3.764 3.960 -0.015 0.000 0.205 276 G C -0.243 174.707 174.900 0.084 0.000 1.163 276 G CA -0.386 44.757 45.100 0.071 0.000 0.821 276 G HN 0.294 nan 8.290 nan 0.000 0.515 277 W N 1.767 123.050 121.300 -0.027 0.000 2.216 277 W HA 0.462 5.114 4.660 -0.014 0.000 0.326 277 W C 0.441 176.900 176.519 -0.100 0.000 1.319 277 W CA -0.546 56.771 57.345 -0.045 0.000 1.213 277 W CB 0.564 30.002 29.460 -0.037 0.000 1.171 277 W HN 0.276 nan 8.180 nan 0.000 0.557 278 Q N 6.963 126.223 119.800 -0.900 0.000 2.340 278 Q HA 0.478 4.810 4.340 -0.015 0.000 0.276 278 Q C -2.695 172.407 176.000 -1.497 0.000 1.048 278 Q CA -2.213 53.064 55.803 -0.875 0.000 0.832 278 Q CB 2.289 30.784 28.738 -0.406 0.000 1.373 278 Q HN 0.212 nan 8.270 nan 0.000 0.409 279 P HA -0.041 nan 4.420 nan 0.000 0.271 279 P C -0.738 176.361 177.300 -0.337 0.000 1.238 279 P CA -0.001 62.629 63.100 -0.782 0.000 0.794 279 P CB 0.503 31.852 31.700 -0.585 0.000 0.959 280 D N 1.073 121.497 120.400 0.039 0.000 2.348 280 D HA 0.026 4.657 4.640 -0.015 0.000 0.253 280 D C 1.214 177.548 176.300 0.057 0.000 1.161 280 D CA 0.123 54.162 54.000 0.066 0.000 0.876 280 D CB 0.631 41.529 40.800 0.164 0.000 1.160 280 D HN 0.368 nan 8.370 nan 0.000 0.459 281 E N 1.137 121.333 120.200 -0.007 0.000 2.409 281 E HA -0.028 4.313 4.350 -0.015 0.000 0.198 281 E C 0.985 177.600 176.600 0.024 0.000 1.024 281 E CA 0.089 56.488 56.400 -0.001 0.000 0.861 281 E CB 0.224 29.910 29.700 -0.023 0.000 0.788 281 E HN 0.481 nan 8.360 nan 0.000 0.521 282 A N 0.000 122.841 122.820 0.034 0.000 2.254 282 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 282 A CA 0.000 52.054 52.037 0.029 0.000 0.836 282 A CB 0.000 19.015 19.000 0.025 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486