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 2dfk_1_D DATA FIRST_RESID -2 DATA SEQUENCE GSHMQTIKCV VVGDGAVGKT CLLISYTTNK FPSEYVPTVF DNYAVTVMIG DATA SEQUENCE GEPYTLGLFD TAGQEDYDRL RPLSYPQTDV FLVCFSVVSP SSFENVKEKW DATA SEQUENCE VPEITHHcPK TPFLLVGTQI DLRDDPSTIE KLAKNKQKPI TPETAEKLAR DATA SEQUENCE DLKAVKYVEC SALTQKGLKN VFDEAILAAL EPXXXXXSRR cVLL 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.891 174.900 -0.015 0.000 0.946 -2 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 -1 S N -1.297 114.377 115.700 -0.042 0.000 4.019 -1 S HA -0.208 4.262 4.470 0.000 0.000 0.635 -1 S C 0.698 175.244 174.600 -0.089 0.000 1.684 -1 S CA 0.196 58.356 58.200 -0.065 0.000 2.024 -1 S CB -0.988 62.199 63.200 -0.021 0.000 0.327 -1 S HN 0.501 nan 8.310 nan 0.000 1.588 0 H N 0.504 119.570 119.070 -0.006 0.000 2.562 0 H HA 0.245 4.801 4.556 0.000 0.000 0.272 0 H C 0.122 175.450 175.328 -0.001 0.000 1.019 0 H CA 1.209 57.255 56.048 -0.003 0.000 1.160 0 H CB -0.421 29.337 29.762 -0.007 0.000 1.334 0 H HN 0.230 nan 8.280 nan 0.000 0.611 1 M N 0.852 120.503 119.600 0.086 0.000 2.046 1 M HA 0.211 4.691 4.480 0.000 0.000 0.309 1 M C -0.138 176.193 176.300 0.052 0.000 0.935 1 M CA -0.087 55.249 55.300 0.059 0.000 0.915 1 M CB 2.711 35.325 32.600 0.024 0.000 1.474 1 M HN -0.147 nan 8.290 nan 0.000 0.415 2 Q N 1.378 121.217 119.800 0.065 0.000 2.304 2 Q HA 0.263 4.603 4.340 0.000 0.000 0.260 2 Q C -0.274 175.770 176.000 0.074 0.000 0.965 2 Q CA 0.111 55.950 55.803 0.060 0.000 0.898 2 Q CB 1.081 29.855 28.738 0.058 0.000 1.196 2 Q HN 0.560 nan 8.270 nan 0.000 0.402 3 T N 3.417 118.011 114.554 0.066 0.000 2.916 3 T HA 0.146 4.496 4.350 0.000 0.000 0.303 3 T C 0.346 175.099 174.700 0.089 0.000 1.025 3 T CA 0.022 62.171 62.100 0.081 0.000 1.142 3 T CB 0.163 69.077 68.868 0.077 0.000 0.947 3 T HN 0.364 nan 8.240 nan 0.000 0.544 4 I N 3.604 124.235 120.570 0.102 0.000 2.337 4 I HA 0.194 4.364 4.170 0.000 0.000 0.291 4 I C 0.704 176.876 176.117 0.092 0.000 1.046 4 I CA -0.285 61.063 61.300 0.081 0.000 1.324 4 I CB 0.561 38.610 38.000 0.082 0.000 1.409 4 I HN 0.423 nan 8.210 nan 0.000 0.494 5 K N 6.723 127.149 120.400 0.043 0.000 2.316 5 K HA 0.274 4.594 4.320 0.000 0.000 0.289 5 K C -0.969 175.615 176.600 -0.026 0.000 1.070 5 K CA -0.404 55.901 56.287 0.030 0.000 0.928 5 K CB 0.838 33.249 32.500 -0.148 0.000 1.039 5 K HN 0.685 nan 8.250 nan 0.000 0.480 6 C N 5.685 125.047 119.300 0.104 0.000 2.319 6 C HA 0.534 4.994 4.460 0.000 0.000 0.323 6 C C -0.794 174.264 174.990 0.114 0.000 1.277 6 C CA -0.560 58.496 59.018 0.063 0.000 1.517 6 C CB 0.116 27.957 27.740 0.168 0.000 2.206 6 C HN 0.619 nan 8.230 nan 0.000 0.486 7 V N 7.379 127.267 119.914 -0.043 0.000 2.370 7 V HA 0.369 4.489 4.120 0.000 0.000 0.283 7 V C 0.005 176.202 176.094 0.172 0.000 1.023 7 V CA -0.408 61.945 62.300 0.089 0.000 0.857 7 V CB 1.570 33.401 31.823 0.012 0.000 0.985 7 V HN 0.714 nan 8.190 nan 0.000 0.443 8 V N 6.640 126.651 119.914 0.162 0.000 2.385 8 V HA 0.452 4.572 4.120 0.000 0.000 0.269 8 V C 0.180 176.284 176.094 0.017 0.000 1.043 8 V CA -0.218 62.131 62.300 0.082 0.000 0.906 8 V CB 1.235 33.084 31.823 0.043 0.000 0.995 8 V HN 0.746 nan 8.190 nan 0.000 0.467 9 V N 2.453 122.317 119.914 -0.083 0.000 3.046 9 V HA 1.169 5.289 4.120 0.000 0.000 0.316 9 V C 0.146 175.870 176.094 -0.617 0.000 1.104 9 V CA 0.047 62.138 62.300 -0.350 0.000 1.006 9 V CB 1.595 33.221 31.823 -0.328 0.000 1.058 9 V HN 1.412 nan 8.190 nan 0.000 0.440 10 G N 0.851 108.906 108.800 -1.241 0.000 2.369 10 G HA2 0.228 4.188 3.960 0.000 0.000 0.307 10 G HA3 0.228 4.188 3.960 0.000 0.000 0.307 10 G C -1.679 172.882 174.900 -0.565 0.000 1.327 10 G CA -0.496 43.939 45.100 -1.108 0.000 0.963 10 G HN 0.938 nan 8.290 nan 0.000 0.590 11 D N -0.038 120.352 120.400 -0.017 0.000 2.368 11 D HA 0.488 5.128 4.640 0.000 0.000 0.240 11 D C 1.216 177.560 176.300 0.074 0.000 1.169 11 D CA 1.138 55.261 54.000 0.205 0.000 0.906 11 D CB 0.854 41.805 40.800 0.253 0.000 1.187 11 D HN 0.762 nan 8.370 nan 0.000 0.435 12 G N -0.638 108.219 108.800 0.095 0.000 2.527 12 G HA2 0.406 4.366 3.960 0.000 0.000 0.248 12 G HA3 0.406 4.366 3.960 0.000 0.000 0.248 12 G C 0.569 175.501 174.900 0.054 0.000 1.231 12 G CA 0.141 45.275 45.100 0.055 0.000 0.838 12 G HN 0.841 nan 8.290 nan 0.000 0.570 13 A N -0.635 122.207 122.820 0.038 0.000 3.021 13 A HA -0.194 4.126 4.320 0.000 0.000 0.257 13 A C 1.596 179.206 177.584 0.044 0.000 1.277 13 A CA 1.870 53.932 52.037 0.041 0.000 1.012 13 A CB -2.194 16.836 19.000 0.049 0.000 1.147 13 A HN 2.241 nan 8.150 nan 0.000 0.861 14 V N -3.021 116.915 119.914 0.036 0.000 3.633 14 V HA 0.568 4.688 4.120 0.000 0.000 0.283 14 V C 1.595 177.687 176.094 -0.002 0.000 1.305 14 V CA 0.989 63.305 62.300 0.026 0.000 1.153 14 V CB -0.464 31.381 31.823 0.037 0.000 0.950 14 V HN 2.462 nan 8.190 nan 0.000 0.432 15 G N 1.057 109.858 108.800 0.002 0.000 2.212 15 G HA2 -0.274 3.686 3.960 0.000 0.000 0.255 15 G HA3 -0.274 3.686 3.960 0.000 0.000 0.255 15 G C 0.578 175.465 174.900 -0.022 0.000 1.062 15 G CA 0.623 45.723 45.100 0.000 0.000 0.815 15 G HN 0.538 nan 8.290 nan 0.000 0.497 16 K N -0.759 119.619 120.400 -0.037 0.000 2.032 16 K HA -0.113 4.207 4.320 0.000 0.000 0.209 16 K C 2.658 179.208 176.600 -0.083 0.000 1.048 16 K CA 2.024 58.276 56.287 -0.058 0.000 0.927 16 K CB -0.276 32.187 32.500 -0.062 0.000 0.712 16 K HN 0.402 nan 8.250 nan 0.000 0.441 17 T N 0.769 115.281 114.554 -0.069 0.000 2.737 17 T HA -0.182 4.168 4.350 0.000 0.000 0.265 17 T C 2.075 176.709 174.700 -0.110 0.000 1.038 17 T CA 1.179 63.224 62.100 -0.091 0.000 1.144 17 T CB -0.543 68.307 68.868 -0.030 0.000 0.866 17 T HN 0.365 nan 8.240 nan 0.000 0.434 18 C N 1.152 120.408 119.300 -0.073 0.000 2.413 18 C HA 0.011 4.471 4.460 0.000 0.000 0.276 18 C C 2.609 177.580 174.990 -0.031 0.000 1.248 18 C CA 0.621 59.598 59.018 -0.067 0.000 1.742 18 C CB -1.496 26.246 27.740 0.003 0.000 2.017 18 C HN 0.611 nan 8.230 nan 0.000 0.481 19 L N 0.030 121.245 121.223 -0.013 0.000 2.046 19 L HA -0.115 4.225 4.340 0.000 0.000 0.208 19 L C 2.436 179.316 176.870 0.017 0.000 1.077 19 L CA 1.756 56.615 54.840 0.033 0.000 0.747 19 L CB -0.363 41.709 42.059 0.021 0.000 0.896 19 L HN 0.392 nan 8.230 nan 0.000 0.432 20 L N -0.454 120.673 121.223 -0.161 0.000 2.056 20 L HA -0.238 4.102 4.340 0.000 0.000 0.207 20 L C 2.452 179.164 176.870 -0.264 0.000 1.078 20 L CA 1.358 55.943 54.840 -0.425 0.000 0.749 20 L CB -0.391 40.956 42.059 -1.187 0.000 0.901 20 L HN 0.271 nan 8.230 nan 0.000 0.433 21 I N -1.139 119.338 120.570 -0.156 0.000 2.252 21 I HA -0.288 3.882 4.170 0.000 0.000 0.245 21 I C 2.821 178.916 176.117 -0.036 0.000 1.102 21 I CA 1.294 62.579 61.300 -0.026 0.000 1.385 21 I CB -0.302 37.665 38.000 -0.056 0.000 1.064 21 I HN 0.172 nan 8.210 nan 0.000 0.414 22 S N -0.121 115.573 115.700 -0.011 0.000 2.382 22 S HA -0.257 4.213 4.470 0.000 0.000 0.228 22 S C 2.164 176.814 174.600 0.083 0.000 1.027 22 S CA 1.375 59.606 58.200 0.051 0.000 0.991 22 S CB -0.369 62.915 63.200 0.140 0.000 0.823 22 S HN 0.507 nan 8.310 nan 0.000 0.469 23 Y N 2.348 122.614 120.300 -0.056 0.000 2.220 23 Y HA -0.047 4.503 4.550 0.000 0.000 0.291 23 Y C 2.700 178.536 175.900 -0.106 0.000 1.129 23 Y CA 2.131 60.173 58.100 -0.095 0.000 1.161 23 Y CB -0.943 37.357 38.460 -0.267 0.000 0.997 23 Y HN 0.471 nan 8.280 nan 0.000 0.522 24 T N -3.692 110.745 114.554 -0.196 0.000 2.978 24 T HA -0.082 4.268 4.350 0.000 0.000 0.262 24 T C 1.652 176.240 174.700 -0.187 0.000 1.063 24 T CA 1.248 63.209 62.100 -0.232 0.000 1.140 24 T CB -0.999 67.824 68.868 -0.075 0.000 0.886 24 T HN 0.439 nan 8.240 nan 0.000 0.470 25 T N -1.228 113.244 114.554 -0.136 0.000 3.107 25 T HA 0.173 4.523 4.350 0.000 0.000 0.249 25 T C 1.008 175.661 174.700 -0.079 0.000 1.096 25 T CA 0.365 62.402 62.100 -0.105 0.000 1.012 25 T CB -0.698 68.116 68.868 -0.089 0.000 0.977 25 T HN 0.397 nan 8.240 nan 0.000 0.527 26 N N 1.234 119.881 118.700 -0.088 0.000 2.741 26 N HA -0.184 4.556 4.740 0.000 0.000 0.251 26 N C -0.459 175.052 175.510 0.002 0.000 1.112 26 N CA 1.624 54.643 53.050 -0.052 0.000 0.750 26 N CB -1.134 37.315 38.487 -0.063 0.000 1.119 26 N HN 0.975 nan 8.380 nan 0.000 0.561 27 K N -2.051 118.359 120.400 0.016 0.000 2.575 27 K HA 0.351 4.671 4.320 0.000 0.000 0.279 27 K C -0.996 175.657 176.600 0.090 0.000 0.969 27 K CA -0.964 55.361 56.287 0.064 0.000 0.868 27 K CB 0.483 33.012 32.500 0.048 0.000 1.457 27 K HN -0.060 nan 8.250 nan 0.000 0.426 28 F N 3.520 123.470 119.950 -0.001 0.000 2.495 28 F HA 0.265 4.792 4.527 -0.000 0.000 0.365 28 F C -1.908 173.889 175.800 -0.005 0.000 1.090 28 F CA -1.839 56.159 58.000 -0.003 0.000 1.235 28 F CB 0.887 39.886 39.000 -0.001 0.000 1.119 28 F HN 0.355 nan 8.300 nan 0.000 0.562 29 P HA 0.096 nan 4.420 nan 0.000 0.247 29 P C 0.001 177.002 177.300 -0.499 0.000 1.756 29 P CA -0.104 62.718 63.100 -0.463 0.000 1.117 29 P CB 0.382 31.820 31.700 -0.437 0.000 1.869 30 S N 1.836 117.503 115.700 -0.053 0.000 2.402 30 S HA -0.169 4.301 4.470 0.000 0.000 0.229 30 S C 1.583 176.250 174.600 0.110 0.000 1.021 30 S CA 0.909 59.237 58.200 0.214 0.000 0.974 30 S CB -0.507 62.866 63.200 0.288 0.000 0.800 30 S HN 0.299 nan 8.310 nan 0.000 0.484 31 E N -0.038 120.201 120.200 0.065 0.000 2.072 31 E HA 0.047 4.397 4.350 0.000 0.000 0.191 31 E C -0.128 176.563 176.600 0.152 0.000 0.985 31 E CA 1.006 57.461 56.400 0.092 0.000 0.801 31 E CB 0.035 29.784 29.700 0.081 0.000 0.750 31 E HN 0.652 nan 8.360 nan 0.000 0.452 32 Y N -0.745 119.519 120.300 -0.061 0.000 2.299 32 Y HA 0.231 4.781 4.550 -0.000 0.000 0.318 32 Y C -1.661 174.168 175.900 -0.118 0.000 1.205 32 Y CA -1.052 57.010 58.100 -0.065 0.000 1.106 32 Y CB 0.933 39.365 38.460 -0.046 0.000 1.246 32 Y HN -0.322 nan 8.280 nan 0.000 0.415 33 V N 8.868 128.413 119.914 -0.615 0.000 2.389 33 V HA 0.317 4.437 4.120 0.000 0.000 0.264 33 V C -2.023 173.543 176.094 -0.880 0.000 1.049 33 V CA -1.475 60.460 62.300 -0.608 0.000 0.932 33 V CB 0.449 32.048 31.823 -0.374 0.000 1.011 33 V HN 0.629 nan 8.190 nan 0.000 0.475 34 P HA 0.155 nan 4.420 nan 0.000 0.269 34 P C 0.976 178.124 177.300 -0.252 0.000 1.209 34 P CA 0.050 62.868 63.100 -0.470 0.000 0.776 34 P CB 0.642 32.249 31.700 -0.155 0.000 0.876 35 T N 0.211 114.690 114.554 -0.124 0.000 2.985 35 T HA 0.046 4.396 4.350 0.000 0.000 0.266 35 T C 0.702 175.410 174.700 0.013 0.000 1.076 35 T CA 0.826 62.905 62.100 -0.035 0.000 1.135 35 T CB 0.065 68.947 68.868 0.024 0.000 0.890 35 T HN 0.129 nan 8.240 nan 0.000 0.480 36 V N 1.759 121.689 119.914 0.026 0.000 2.459 36 V HA 0.520 4.640 4.120 0.000 0.000 0.295 36 V C -1.095 175.048 176.094 0.081 0.000 1.029 36 V CA -1.149 61.184 62.300 0.054 0.000 0.874 36 V CB 1.625 33.466 31.823 0.030 0.000 0.985 36 V HN 0.295 nan 8.190 nan 0.000 0.438 37 F N 3.836 123.761 119.950 -0.042 0.000 2.382 37 F HA 0.542 5.069 4.527 0.000 0.000 0.361 37 F C -0.040 175.734 175.800 -0.043 0.000 1.109 37 F CA -0.740 57.224 58.000 -0.059 0.000 1.031 37 F CB 1.065 40.036 39.000 -0.048 0.000 1.234 37 F HN 0.539 nan 8.300 nan 0.000 0.445 38 D N 4.335 124.461 120.400 -0.457 0.000 2.345 38 D HA 0.095 4.735 4.640 0.000 0.000 0.247 38 D C -0.216 175.773 176.300 -0.517 0.000 1.108 38 D CA 0.024 53.814 54.000 -0.351 0.000 0.894 38 D CB 0.625 41.270 40.800 -0.258 0.000 1.203 38 D HN 0.422 nan 8.370 nan 0.000 0.430 39 N N 2.319 120.823 118.700 -0.328 0.000 2.138 39 N HA -0.097 4.643 4.740 0.000 0.000 0.271 39 N C -0.862 174.474 175.510 -0.291 0.000 1.272 39 N CA 0.797 53.583 53.050 -0.441 0.000 0.819 39 N CB -0.046 38.044 38.487 -0.661 0.000 1.052 39 N HN 0.396 nan 8.380 nan 0.000 0.479 40 Y N -0.144 119.943 120.300 -0.355 0.000 2.441 40 Y HA 0.485 5.035 4.550 0.000 0.000 0.334 40 Y C -1.135 174.715 175.900 -0.083 0.000 1.061 40 Y CA -1.081 56.877 58.100 -0.236 0.000 1.032 40 Y CB 1.227 39.498 38.460 -0.315 0.000 1.266 40 Y HN 0.618 nan 8.280 nan 0.000 0.441 41 A N 4.874 127.344 122.820 -0.583 0.000 2.290 41 A HA 0.736 5.056 4.320 0.000 0.000 0.310 41 A C -1.510 175.788 177.584 -0.477 0.000 1.202 41 A CA -0.567 51.246 52.037 -0.372 0.000 0.837 41 A CB 1.023 19.863 19.000 -0.266 0.000 1.139 41 A HN 0.705 nan 8.150 nan 0.000 0.509 42 V N 2.345 122.166 119.914 -0.155 0.000 2.789 42 V HA 0.574 4.694 4.120 0.000 0.000 0.311 42 V C -0.046 176.045 176.094 -0.006 0.000 1.073 42 V CA -0.300 61.949 62.300 -0.084 0.000 0.921 42 V CB 2.493 34.338 31.823 0.037 0.000 1.009 42 V HN 0.949 nan 8.190 nan 0.000 0.426 43 T N 5.598 120.145 114.554 -0.012 0.000 2.743 43 T HA 0.542 4.893 4.350 0.000 0.000 0.293 43 T C -0.467 174.270 174.700 0.062 0.000 0.945 43 T CA -0.122 61.995 62.100 0.027 0.000 1.030 43 T CB 0.979 69.845 68.868 -0.004 0.000 0.912 43 T HN 0.487 nan 8.240 nan 0.000 0.483 44 V N 5.307 125.295 119.914 0.123 0.000 2.495 44 V HA 0.408 4.528 4.120 0.000 0.000 0.298 44 V C -0.045 176.155 176.094 0.178 0.000 1.031 44 V CA -1.014 61.380 62.300 0.157 0.000 0.871 44 V CB 1.810 33.762 31.823 0.216 0.000 0.988 44 V HN 0.796 nan 8.190 nan 0.000 0.432 45 M N 6.064 125.746 119.600 0.136 0.000 2.108 45 M HA 0.493 4.973 4.480 0.000 0.000 0.347 45 M C -0.718 175.686 176.300 0.172 0.000 1.326 45 M CA 0.116 55.496 55.300 0.134 0.000 1.126 45 M CB 0.465 33.111 32.600 0.077 0.000 1.606 45 M HN 0.381 nan 8.290 nan 0.000 0.462 46 I N 1.685 122.413 120.570 0.265 0.000 2.436 46 I HA 0.359 4.529 4.170 0.000 0.000 0.289 46 I C 1.005 177.256 176.117 0.223 0.000 1.010 46 I CA -0.410 61.016 61.300 0.210 0.000 1.098 46 I CB 1.659 39.747 38.000 0.147 0.000 1.266 46 I HN 0.946 nan 8.210 nan 0.000 0.434 47 G N 4.417 113.294 108.800 0.128 0.000 2.295 47 G HA2 -0.149 3.811 3.960 0.000 0.000 0.287 47 G HA3 -0.149 3.811 3.960 0.000 0.000 0.287 47 G C 1.004 175.957 174.900 0.089 0.000 1.055 47 G CA 0.683 45.844 45.100 0.103 0.000 0.922 47 G HN 1.595 nan 8.290 nan 0.000 0.503 48 G N -1.628 107.217 108.800 0.074 0.000 2.166 48 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 48 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 48 G C 0.067 174.982 174.900 0.025 0.000 0.986 48 G CA 1.239 46.366 45.100 0.044 0.000 0.683 48 G HN 1.165 nan 8.290 nan 0.000 0.527 49 E N 0.449 120.670 120.200 0.035 0.000 2.293 49 E HA 0.457 4.807 4.350 0.000 0.000 0.270 49 E C -2.730 173.775 176.600 -0.160 0.000 0.879 49 E CA -2.229 54.123 56.400 -0.080 0.000 0.756 49 E CB 2.894 32.515 29.700 -0.131 0.000 1.208 49 E HN 0.133 nan 8.360 nan 0.000 0.428 50 P HA 0.158 nan 4.420 nan 0.000 0.285 50 P C -1.405 175.630 177.300 -0.442 0.000 1.259 50 P CA -0.103 62.879 63.100 -0.196 0.000 0.794 50 P CB 0.489 32.116 31.700 -0.121 0.000 0.940 51 Y N -0.329 119.990 120.300 0.033 0.000 2.442 51 Y HA 0.315 4.865 4.550 0.000 0.000 0.344 51 Y C 0.681 176.604 175.900 0.038 0.000 0.976 51 Y CA -0.508 57.614 58.100 0.038 0.000 1.040 51 Y CB 2.034 40.522 38.460 0.047 0.000 1.228 51 Y HN 0.155 nan 8.280 nan 0.000 0.451 52 T N 4.709 119.363 114.554 0.166 0.000 2.744 52 T HA 0.391 4.741 4.350 0.000 0.000 0.291 52 T C -1.049 173.727 174.700 0.127 0.000 0.957 52 T CA -0.385 61.774 62.100 0.099 0.000 1.002 52 T CB 0.405 69.303 68.868 0.051 0.000 0.919 52 T HN 0.324 nan 8.240 nan 0.000 0.468 53 L N 3.953 125.251 121.223 0.124 0.000 2.287 53 L HA 0.727 5.068 4.340 0.000 0.000 0.287 53 L C 0.269 177.222 176.870 0.140 0.000 1.022 53 L CA -0.232 54.698 54.840 0.150 0.000 0.814 53 L CB 0.985 43.157 42.059 0.189 0.000 1.217 53 L HN 0.687 nan 8.230 nan 0.000 0.420 54 G N 6.357 115.265 108.800 0.180 0.000 2.329 54 G HA2 0.543 4.503 3.960 0.000 0.000 0.309 54 G HA3 0.543 4.503 3.960 0.000 0.000 0.309 54 G C -0.968 174.146 174.900 0.357 0.000 1.110 54 G CA -0.488 44.745 45.100 0.221 0.000 0.923 54 G HN 0.580 nan 8.290 nan 0.000 0.430 55 L N 2.158 123.539 121.223 0.263 0.000 2.282 55 L HA 0.545 4.885 4.340 0.000 0.000 0.288 55 L C -0.876 176.170 176.870 0.293 0.000 1.033 55 L CA -0.677 54.382 54.840 0.364 0.000 0.807 55 L CB 1.449 43.735 42.059 0.379 0.000 1.209 55 L HN 0.340 nan 8.230 nan 0.000 0.423 56 F N 1.015 121.114 119.950 0.250 0.000 2.518 56 F HA 0.342 4.869 4.527 -0.000 0.000 0.323 56 F C 0.192 176.112 175.800 0.200 0.000 1.129 56 F CA -0.858 57.283 58.000 0.234 0.000 0.920 56 F CB 1.623 40.712 39.000 0.149 0.000 1.160 56 F HN 0.360 nan 8.300 nan 0.000 0.440 57 D N 0.536 121.153 120.400 0.362 0.000 2.294 57 D HA 0.376 5.016 4.640 0.000 0.000 0.250 57 D C 0.554 176.979 176.300 0.209 0.000 1.058 57 D CA -0.130 54.002 54.000 0.220 0.000 0.950 57 D CB 1.622 42.561 40.800 0.233 0.000 1.158 57 D HN 0.601 nan 8.370 nan 0.000 0.453 58 T N -1.098 113.537 114.554 0.134 0.000 3.231 58 T HA 0.528 4.878 4.350 0.000 0.000 0.292 58 T C 0.524 175.281 174.700 0.094 0.000 1.001 58 T CA -0.320 61.854 62.100 0.123 0.000 0.920 58 T CB 0.005 68.936 68.868 0.105 0.000 1.140 58 T HN 0.430 nan 8.240 nan 0.000 0.525 59 A N 0.649 123.519 122.820 0.083 0.000 2.540 59 A HA 0.547 4.867 4.320 0.000 0.000 0.239 59 A C 1.755 179.399 177.584 0.101 0.000 1.061 59 A CA 0.567 52.649 52.037 0.074 0.000 0.758 59 A CB -0.965 18.072 19.000 0.061 0.000 0.991 59 A HN 1.596 nan 8.150 nan 0.000 0.502 60 G N 1.221 110.086 108.800 0.109 0.000 2.225 60 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 60 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 60 G C 0.700 175.738 174.900 0.229 0.000 0.988 60 G CA 0.805 45.996 45.100 0.151 0.000 0.625 60 G HN 0.798 nan 8.290 nan 0.000 0.527 61 Q N -0.171 119.751 119.800 0.203 0.000 2.360 61 Q HA 0.250 4.590 4.340 0.000 0.000 0.202 61 Q C 1.974 178.111 176.000 0.228 0.000 0.915 61 Q CA 0.740 56.704 55.803 0.268 0.000 0.943 61 Q CB 0.143 28.994 28.738 0.187 0.000 1.064 61 Q HN 0.635 nan 8.270 nan 0.000 0.511 62 E N 0.889 121.192 120.200 0.172 0.000 2.150 62 E HA -0.155 4.195 4.350 0.000 0.000 0.193 62 E C 0.757 177.411 176.600 0.090 0.000 0.985 62 E CA 1.057 57.614 56.400 0.262 0.000 0.814 62 E CB 0.141 30.008 29.700 0.278 0.000 0.752 62 E HN 0.248 nan 8.360 nan 0.000 0.466 63 D N -0.863 119.428 120.400 -0.181 0.000 2.339 63 D HA -0.011 4.630 4.640 0.000 0.000 0.217 63 D C -0.504 175.473 176.300 -0.537 0.000 1.050 63 D CA 0.265 54.028 54.000 -0.395 0.000 0.856 63 D CB 0.129 40.589 40.800 -0.566 0.000 0.922 63 D HN 0.287 nan 8.370 nan 0.000 0.518 64 Y N 1.674 122.004 120.300 0.050 0.000 2.721 64 Y HA 0.099 4.649 4.550 0.000 0.000 0.328 64 Y C 1.264 177.172 175.900 0.012 0.000 1.003 64 Y CA -1.029 57.086 58.100 0.025 0.000 1.275 64 Y CB 0.822 39.297 38.460 0.025 0.000 1.097 64 Y HN -0.179 nan 8.280 nan 0.000 0.514 65 D N 0.647 121.105 120.400 0.098 0.000 2.263 65 D HA -0.162 4.478 4.640 0.000 0.000 0.208 65 D C 1.415 177.737 176.300 0.037 0.000 0.971 65 D CA 1.129 55.151 54.000 0.037 0.000 0.867 65 D CB 0.297 41.092 40.800 -0.010 0.000 0.929 65 D HN 0.289 nan 8.370 nan 0.000 0.492 66 R N -0.355 120.179 120.500 0.058 0.000 2.290 66 R HA 0.326 4.666 4.340 0.000 0.000 0.197 66 R C 2.243 178.550 176.300 0.013 0.000 0.913 66 R CA -0.039 56.081 56.100 0.033 0.000 1.040 66 R CB -0.124 30.199 30.300 0.037 0.000 0.992 66 R HN 0.321 nan 8.270 nan 0.000 0.500 67 L N 0.596 121.841 121.223 0.036 0.000 2.253 67 L HA 0.101 4.441 4.340 0.000 0.000 0.205 67 L C 2.463 179.310 176.870 -0.037 0.000 1.078 67 L CA 0.528 55.373 54.840 0.007 0.000 0.805 67 L CB -0.278 41.794 42.059 0.022 0.000 0.963 67 L HN 0.087 nan 8.230 nan 0.000 0.459 68 R N 0.707 121.197 120.500 -0.016 0.000 2.120 68 R HA -0.105 4.235 4.340 0.000 0.000 0.234 68 R C -0.916 175.102 176.300 -0.469 0.000 1.123 68 R CA 0.894 56.938 56.100 -0.093 0.000 0.975 68 R CB -2.042 28.307 30.300 0.081 0.000 0.866 68 R HN 0.285 nan 8.270 nan 0.000 0.446 69 P HA -0.022 nan 4.420 nan 0.000 0.234 69 P C 1.004 177.949 177.300 -0.592 0.000 1.167 69 P CA 0.783 63.301 63.100 -0.971 0.000 0.763 69 P CB -0.048 31.265 31.700 -0.645 0.000 0.835 70 L N -1.436 119.598 121.223 -0.315 0.000 2.275 70 L HA -0.086 4.254 4.340 0.000 0.000 0.215 70 L C 1.962 178.759 176.870 -0.122 0.000 1.119 70 L CA 1.122 55.877 54.840 -0.142 0.000 0.790 70 L CB -0.761 41.257 42.059 -0.068 0.000 0.919 70 L HN -0.015 nan 8.230 nan 0.000 0.443 71 S N -1.449 114.129 115.700 -0.202 0.000 2.522 71 S HA -0.031 4.439 4.470 0.000 0.000 0.227 71 S C 1.689 176.327 174.600 0.063 0.000 0.986 71 S CA 0.475 58.637 58.200 -0.063 0.000 0.929 71 S CB -0.072 63.139 63.200 0.019 0.000 0.769 71 S HN 0.446 nan 8.310 nan 0.000 0.529 72 Y N 1.341 121.683 120.300 0.069 0.000 2.314 72 Y HA 0.086 4.636 4.550 -0.000 0.000 0.294 72 Y C -1.564 174.387 175.900 0.085 0.000 1.119 72 Y CA -0.998 57.198 58.100 0.159 0.000 1.179 72 Y CB -1.446 37.158 38.460 0.241 0.000 1.025 72 Y HN 0.129 nan 8.280 nan 0.000 0.541 73 P HA -0.074 nan 4.420 nan 0.000 0.265 73 P C -0.222 177.093 177.300 0.025 0.000 1.187 73 P CA 1.122 64.292 63.100 0.117 0.000 0.766 73 P CB 0.354 32.106 31.700 0.087 0.000 0.820 74 Q N -1.915 117.894 119.800 0.016 0.000 2.374 74 Q HA -0.147 4.193 4.340 0.000 0.000 0.218 74 Q C -0.209 175.733 176.000 -0.097 0.000 0.691 74 Q CA 1.184 56.969 55.803 -0.031 0.000 1.340 74 Q CB -3.011 25.706 28.738 -0.035 0.000 1.498 74 Q HN 0.483 nan 8.270 nan 0.000 0.739 75 T N 1.491 115.962 114.554 -0.139 0.000 2.901 75 T HA 0.135 4.485 4.350 0.000 0.000 0.301 75 T C 1.031 175.599 174.700 -0.221 0.000 1.012 75 T CA 0.039 61.959 62.100 -0.301 0.000 1.135 75 T CB 0.575 69.082 68.868 -0.602 0.000 0.936 75 T HN 0.040 nan 8.240 nan 0.000 0.539 76 D N 0.889 121.167 120.400 -0.202 0.000 2.423 76 D HA 0.206 4.846 4.640 0.000 0.000 0.212 76 D C 0.227 176.464 176.300 -0.104 0.000 1.060 76 D CA 0.400 54.338 54.000 -0.103 0.000 0.872 76 D CB 0.879 41.648 40.800 -0.051 0.000 1.012 76 D HN 0.290 nan 8.370 nan 0.000 0.503 77 V N 0.448 120.247 119.914 -0.192 0.000 3.000 77 V HA 0.380 4.500 4.120 0.000 0.000 0.300 77 V C -1.937 174.021 176.094 -0.226 0.000 1.251 77 V CA -0.772 61.461 62.300 -0.111 0.000 0.972 77 V CB 2.058 33.863 31.823 -0.029 0.000 1.065 77 V HN -0.181 nan 8.190 nan 0.000 0.431 78 F N 5.487 125.473 119.950 0.061 0.000 2.450 78 F HA 0.677 5.204 4.527 0.000 0.000 0.332 78 F C 0.078 175.912 175.800 0.056 0.000 1.093 78 F CA -0.697 57.329 58.000 0.044 0.000 1.003 78 F CB 1.880 40.890 39.000 0.016 0.000 1.151 78 F HN 0.252 nan 8.300 nan 0.000 0.474 79 L N 4.173 125.522 121.223 0.211 0.000 2.298 79 L HA 0.504 4.844 4.340 0.000 0.000 0.284 79 L C -0.967 175.956 176.870 0.088 0.000 1.013 79 L CA -0.871 54.028 54.840 0.097 0.000 0.824 79 L CB 1.403 43.438 42.059 -0.040 0.000 1.221 79 L HN 0.284 nan 8.230 nan 0.000 0.418 80 V N 2.688 122.674 119.914 0.120 0.000 2.311 80 V HA 0.259 4.379 4.120 0.000 0.000 0.275 80 V C -0.012 176.150 176.094 0.112 0.000 1.022 80 V CA -0.399 61.939 62.300 0.064 0.000 0.830 80 V CB 1.215 33.094 31.823 0.093 0.000 1.012 80 V HN 0.819 nan 8.190 nan 0.000 0.452 81 C N 6.310 125.621 119.300 0.018 0.000 2.358 81 C HA 0.851 5.311 4.460 0.000 0.000 0.342 81 C C -0.054 175.034 174.990 0.163 0.000 1.234 81 C CA -0.858 58.177 59.018 0.028 0.000 1.969 81 C CB 0.169 27.865 27.740 -0.073 0.000 2.346 81 C HN 0.851 nan 8.230 nan 0.000 0.525 82 F N 0.383 120.390 119.950 0.096 0.000 2.629 82 F HA 0.764 5.291 4.527 0.000 0.000 0.316 82 F C -0.259 175.610 175.800 0.116 0.000 1.081 82 F CA -0.788 57.293 58.000 0.135 0.000 0.954 82 F CB 1.080 40.236 39.000 0.259 0.000 1.337 82 F HN 0.416 nan 8.300 nan 0.000 0.474 83 S N 0.858 116.654 115.700 0.159 0.000 2.480 83 S HA 0.383 4.853 4.470 0.000 0.000 0.286 83 S C 0.780 175.477 174.600 0.161 0.000 1.180 83 S CA -0.187 58.029 58.200 0.027 0.000 1.075 83 S CB 1.377 64.615 63.200 0.064 0.000 0.996 83 S HN 1.375 nan 8.310 nan 0.000 0.487 84 V N 3.690 123.613 119.914 0.015 0.000 3.141 84 V HA 0.058 4.178 4.120 0.000 0.000 0.265 84 V C 1.159 177.306 176.094 0.088 0.000 1.126 84 V CA 1.514 63.887 62.300 0.122 0.000 1.141 84 V CB -0.759 31.093 31.823 0.048 0.000 0.743 84 V HN 0.930 nan 8.190 nan 0.000 0.492 85 V N -1.867 118.087 119.914 0.067 0.000 3.177 85 V HA 0.526 4.646 4.120 0.000 0.000 0.342 85 V C 0.604 176.740 176.094 0.070 0.000 1.379 85 V CA 0.537 62.867 62.300 0.050 0.000 1.191 85 V CB -0.401 31.438 31.823 0.027 0.000 1.167 85 V HN 0.455 nan 8.190 nan 0.000 0.471 86 S N 1.054 116.825 115.700 0.118 0.000 2.539 86 S HA 0.561 5.031 4.470 0.000 0.000 0.235 86 S C -1.823 172.882 174.600 0.174 0.000 1.326 86 S CA -0.926 57.352 58.200 0.130 0.000 1.183 86 S CB 1.796 65.078 63.200 0.136 0.000 1.073 86 S HN 0.222 nan 8.310 nan 0.000 0.480 87 P HA -0.140 nan 4.420 nan 0.000 0.218 87 P C 1.707 179.104 177.300 0.162 0.000 1.148 87 P CA 1.354 64.535 63.100 0.134 0.000 0.822 87 P CB 0.029 31.774 31.700 0.074 0.000 0.784 88 S N -0.612 115.163 115.700 0.124 0.000 2.383 88 S HA -0.145 4.325 4.470 0.000 0.000 0.227 88 S C 2.100 176.783 174.600 0.138 0.000 1.026 88 S CA 1.524 59.786 58.200 0.104 0.000 0.981 88 S CB -1.623 61.621 63.200 0.074 0.000 0.818 88 S HN 0.275 nan 8.310 nan 0.000 0.472 89 S N 0.963 116.780 115.700 0.196 0.000 2.402 89 S HA -0.041 4.429 4.470 0.000 0.000 0.229 89 S C 1.602 176.372 174.600 0.284 0.000 1.021 89 S CA 0.727 59.082 58.200 0.258 0.000 0.974 89 S CB -1.056 62.317 63.200 0.288 0.000 0.800 89 S HN 0.583 nan 8.310 nan 0.000 0.484 90 F N 2.378 122.364 119.950 0.060 0.000 2.113 90 F HA 0.010 4.537 4.527 -0.000 0.000 0.297 90 F C 2.566 178.279 175.800 -0.145 0.000 1.103 90 F CA 1.728 59.598 58.000 -0.217 0.000 1.248 90 F CB -0.235 38.554 39.000 -0.351 0.000 0.999 90 F HN 0.198 nan 8.300 nan 0.000 0.475 91 E N 0.814 120.973 120.200 -0.068 0.000 2.118 91 E HA -0.239 4.111 4.350 0.000 0.000 0.195 91 E C 1.690 178.207 176.600 -0.138 0.000 0.992 91 E CA 1.952 58.265 56.400 -0.144 0.000 0.804 91 E CB -0.547 29.134 29.700 -0.032 0.000 0.741 91 E HN 0.552 nan 8.360 nan 0.000 0.458 92 N N -0.997 117.679 118.700 -0.040 0.000 2.223 92 N HA -0.140 4.600 4.740 0.000 0.000 0.185 92 N C 1.640 177.142 175.510 -0.013 0.000 1.016 92 N CA 0.943 53.967 53.050 -0.043 0.000 0.863 92 N CB 0.098 38.642 38.487 0.095 0.000 0.983 92 N HN -0.005 nan 8.380 nan 0.000 0.429 93 V N 1.389 121.335 119.914 0.053 0.000 2.295 93 V HA -0.263 3.857 4.120 0.000 0.000 0.246 93 V C 2.304 178.332 176.094 -0.111 0.000 1.049 93 V CA 1.601 63.940 62.300 0.065 0.000 1.024 93 V CB -0.382 31.409 31.823 -0.054 0.000 0.648 93 V HN 0.331 nan 8.190 nan 0.000 0.447 94 K N -0.377 119.877 120.400 -0.242 0.000 2.062 94 K HA -0.137 4.183 4.320 0.000 0.000 0.205 94 K C 2.028 178.520 176.600 -0.181 0.000 1.051 94 K CA 1.503 57.652 56.287 -0.230 0.000 0.941 94 K CB 0.026 32.349 32.500 -0.295 0.000 0.719 94 K HN 0.575 nan 8.250 nan 0.000 0.440 95 E N -0.258 119.830 120.200 -0.187 0.000 2.166 95 E HA -0.076 4.274 4.350 0.000 0.000 0.192 95 E C 1.765 178.228 176.600 -0.229 0.000 0.967 95 E CA 0.576 56.869 56.400 -0.179 0.000 0.840 95 E CB 0.377 29.983 29.700 -0.158 0.000 0.795 95 E HN 0.201 nan 8.360 nan 0.000 0.470 96 K N 0.197 120.403 120.400 -0.323 0.000 2.267 96 K HA 0.005 4.325 4.320 0.000 0.000 0.213 96 K C 1.698 178.004 176.600 -0.490 0.000 1.060 96 K CA 0.103 56.083 56.287 -0.513 0.000 0.935 96 K CB -0.027 31.992 32.500 -0.802 0.000 1.096 96 K HN -0.009 nan 8.250 nan 0.000 0.468 97 W N 1.021 122.239 121.300 -0.137 0.000 2.408 97 W HA -0.093 4.567 4.660 0.000 0.000 0.311 97 W C 2.043 178.381 176.519 -0.301 0.000 1.190 97 W CA 0.256 57.491 57.345 -0.184 0.000 1.321 97 W CB -0.426 28.942 29.460 -0.152 0.000 1.143 97 W HN -0.099 nan 8.180 nan 0.000 0.501 98 V N 1.097 120.939 119.914 -0.121 0.000 2.295 98 V HA -0.241 3.879 4.120 0.000 0.000 0.246 98 V C -0.517 175.424 176.094 -0.255 0.000 1.049 98 V CA 1.984 64.081 62.300 -0.337 0.000 1.024 98 V CB -2.093 29.519 31.823 -0.351 0.000 0.648 98 V HN -0.026 nan 8.190 nan 0.000 0.447 99 P HA -0.216 nan 4.420 nan 0.000 0.216 99 P C 1.705 178.970 177.300 -0.058 0.000 1.153 99 P CA 1.862 64.897 63.100 -0.107 0.000 0.858 99 P CB 0.088 31.719 31.700 -0.115 0.000 0.789 100 E N -0.091 120.062 120.200 -0.079 0.000 2.051 100 E HA -0.140 4.210 4.350 0.000 0.000 0.189 100 E C 1.982 178.597 176.600 0.025 0.000 0.979 100 E CA 0.988 57.408 56.400 0.033 0.000 0.803 100 E CB -0.531 29.179 29.700 0.016 0.000 0.761 100 E HN 0.199 nan 8.360 nan 0.000 0.451 101 I N -0.005 120.411 120.570 -0.256 0.000 2.286 101 I HA -0.162 4.008 4.170 0.000 0.000 0.248 101 I C 2.443 178.364 176.117 -0.327 0.000 1.115 101 I CA 1.780 62.722 61.300 -0.597 0.000 1.392 101 I CB -0.843 36.415 38.000 -1.236 0.000 1.065 101 I HN 0.062 nan 8.210 nan 0.000 0.418 102 T N -2.649 111.772 114.554 -0.223 0.000 3.055 102 T HA -0.145 4.205 4.350 0.000 0.000 0.265 102 T C 1.970 176.668 174.700 -0.004 0.000 1.111 102 T CA 1.078 63.120 62.100 -0.095 0.000 1.118 102 T CB -0.833 67.991 68.868 -0.074 0.000 0.909 102 T HN 0.547 nan 8.240 nan 0.000 0.501 103 H N 1.228 120.277 119.070 -0.034 0.000 2.326 103 H HA -0.089 4.467 4.556 0.000 0.000 0.301 103 H C 2.028 177.323 175.328 -0.055 0.000 1.081 103 H CA 1.782 57.808 56.048 -0.038 0.000 1.334 103 H CB -0.310 29.431 29.762 -0.034 0.000 1.385 103 H HN 0.530 nan 8.280 nan 0.000 0.504 104 H N -1.185 117.976 119.070 0.152 0.000 2.436 104 H HA 0.030 4.586 4.556 -0.000 0.000 0.294 104 H C 0.459 175.840 175.328 0.088 0.000 1.048 104 H CA 0.958 57.108 56.048 0.170 0.000 1.353 104 H CB 0.380 30.329 29.762 0.312 0.000 1.414 104 H HN 0.220 nan 8.280 nan 0.000 0.536 105 c N 2.431 121.120 118.600 0.149 0.000 3.445 105 c HA 0.178 4.748 4.570 0.000 0.000 0.213 105 c C -1.322 172.822 174.090 0.091 0.000 1.319 105 c CA -1.120 55.301 56.329 0.153 0.000 1.402 105 c CB 1.051 43.732 42.510 0.284 0.000 1.819 105 c HN 0.322 nan 8.230 nan 0.000 0.491 106 P HA -0.072 nan 4.420 nan 0.000 0.223 106 P C 0.739 178.075 177.300 0.059 0.000 1.151 106 P CA 1.366 64.480 63.100 0.023 0.000 0.787 106 P CB 0.321 32.008 31.700 -0.022 0.000 0.788 107 K N -1.423 119.020 120.400 0.072 0.000 2.387 107 K HA 0.172 4.492 4.320 0.000 0.000 0.203 107 K C 0.091 176.750 176.600 0.099 0.000 1.030 107 K CA 0.067 56.398 56.287 0.072 0.000 1.099 107 K CB 0.431 32.960 32.500 0.048 0.000 0.863 107 K HN -0.046 nan 8.250 nan 0.000 0.529 108 T N 4.134 118.780 114.554 0.153 0.000 2.780 108 T HA 0.204 4.554 4.350 0.000 0.000 0.294 108 T C -2.402 172.450 174.700 0.255 0.000 0.949 108 T CA -1.504 60.711 62.100 0.191 0.000 1.074 108 T CB 1.030 70.059 68.868 0.269 0.000 0.910 108 T HN 0.018 nan 8.240 nan 0.000 0.501 109 P HA 0.290 nan 4.420 nan 0.000 0.269 109 P C -0.907 176.560 177.300 0.277 0.000 1.209 109 P CA -0.371 62.811 63.100 0.136 0.000 0.776 109 P CB 0.317 32.035 31.700 0.029 0.000 0.876 110 F N 0.437 120.447 119.950 0.101 0.000 2.578 110 F HA 0.633 5.160 4.527 0.000 0.000 0.311 110 F C -1.835 174.004 175.800 0.064 0.000 1.094 110 F CA -1.615 56.456 58.000 0.118 0.000 0.923 110 F CB 0.772 39.844 39.000 0.120 0.000 1.230 110 F HN -0.061 nan 8.300 nan 0.000 0.450 111 L N 3.850 125.168 121.223 0.157 0.000 2.322 111 L HA 0.524 4.864 4.340 0.000 0.000 0.279 111 L C -0.614 176.393 176.870 0.228 0.000 1.036 111 L CA -0.776 54.097 54.840 0.056 0.000 0.807 111 L CB 1.491 43.537 42.059 -0.022 0.000 1.226 111 L HN 0.769 nan 8.230 nan 0.000 0.433 112 L N 3.998 125.367 121.223 0.244 0.000 2.281 112 L HA 0.507 4.847 4.340 0.000 0.000 0.285 112 L C -0.703 176.347 176.870 0.299 0.000 1.074 112 L CA 0.162 55.235 54.840 0.388 0.000 0.817 112 L CB 0.969 43.325 42.059 0.495 0.000 1.168 112 L HN 0.313 nan 8.230 nan 0.000 0.434 113 V N 5.200 125.235 119.914 0.202 0.000 2.407 113 V HA 0.591 4.711 4.120 0.000 0.000 0.291 113 V C 0.623 176.579 176.094 -0.231 0.000 1.018 113 V CA -0.532 61.727 62.300 -0.068 0.000 0.842 113 V CB 1.215 32.952 31.823 -0.144 0.000 0.996 113 V HN 0.899 nan 8.190 nan 0.000 0.426 114 G N 3.007 111.575 108.800 -0.387 0.000 2.339 114 G HA2 0.564 4.524 3.960 0.000 0.000 0.287 114 G HA3 0.564 4.524 3.960 0.000 0.000 0.287 114 G C 0.160 174.795 174.900 -0.443 0.000 1.163 114 G CA 0.027 44.681 45.100 -0.743 0.000 0.872 114 G HN 0.766 nan 8.290 nan 0.000 0.464 115 T N -0.318 113.998 114.554 -0.397 0.000 2.937 115 T HA 0.482 4.833 4.350 0.000 0.000 0.283 115 T C 0.365 174.980 174.700 -0.142 0.000 1.012 115 T CA -0.486 61.490 62.100 -0.207 0.000 0.997 115 T CB 1.390 70.171 68.868 -0.145 0.000 1.136 115 T HN 0.695 nan 8.240 nan 0.000 0.551 116 Q N -0.206 119.543 119.800 -0.085 0.000 2.494 116 Q HA -0.178 4.162 4.340 0.000 0.000 0.272 116 Q C 1.146 177.114 176.000 -0.054 0.000 1.145 116 Q CA 0.737 56.508 55.803 -0.053 0.000 0.943 116 Q CB -1.973 26.747 28.738 -0.031 0.000 1.338 116 Q HN 0.857 nan 8.270 nan 0.000 0.492 117 I N -1.917 118.614 120.570 -0.066 0.000 2.614 117 I HA -0.202 3.968 4.170 0.000 0.000 0.258 117 I C 1.862 177.954 176.117 -0.042 0.000 1.189 117 I CA 1.768 63.037 61.300 -0.051 0.000 1.462 117 I CB -0.463 37.504 38.000 -0.056 0.000 1.092 117 I HN 0.210 nan 8.210 nan 0.000 0.442 118 D N 2.403 122.772 120.400 -0.051 0.000 2.221 118 D HA -0.232 4.408 4.640 0.000 0.000 0.204 118 D C 1.971 178.244 176.300 -0.044 0.000 0.982 118 D CA 1.289 55.257 54.000 -0.053 0.000 0.857 118 D CB -0.508 40.246 40.800 -0.077 0.000 0.934 118 D HN 0.512 nan 8.370 nan 0.000 0.475 119 L N -0.162 121.039 121.223 -0.037 0.000 2.599 119 L HA 0.133 4.473 4.340 0.000 0.000 0.230 119 L C 2.670 179.530 176.870 -0.017 0.000 1.141 119 L CA -0.165 54.660 54.840 -0.026 0.000 0.877 119 L CB -0.230 41.818 42.059 -0.019 0.000 1.009 119 L HN -0.092 nan 8.230 nan 0.000 0.447 120 R N 1.342 121.832 120.500 -0.017 0.000 2.189 120 R HA -0.132 4.208 4.340 0.000 0.000 0.223 120 R C -0.159 176.135 176.300 -0.010 0.000 1.092 120 R CA 1.500 57.594 56.100 -0.010 0.000 0.989 120 R CB 0.084 30.379 30.300 -0.009 0.000 0.876 120 R HN 0.522 nan 8.270 nan 0.000 0.457 121 D N -0.907 119.485 120.400 -0.013 0.000 2.952 121 D HA 0.011 4.651 4.640 0.000 0.000 0.373 121 D C -1.110 175.182 176.300 -0.014 0.000 1.360 121 D CA -0.581 53.412 54.000 -0.011 0.000 0.788 121 D CB 0.384 41.178 40.800 -0.011 0.000 1.192 121 D HN -0.063 nan 8.370 nan 0.000 0.462 122 D N 1.223 121.614 120.400 -0.014 0.000 2.317 122 D HA 0.134 4.774 4.640 0.000 0.000 0.252 122 D C -1.340 174.954 176.300 -0.009 0.000 1.174 122 D CA -2.065 51.927 54.000 -0.015 0.000 0.866 122 D CB 1.987 42.777 40.800 -0.017 0.000 1.127 122 D HN -0.089 nan 8.370 nan 0.000 0.467 123 P HA -0.185 nan 4.420 nan 0.000 0.214 123 P C 1.393 178.691 177.300 -0.003 0.000 1.169 123 P CA 1.606 64.703 63.100 -0.005 0.000 0.908 123 P CB 0.062 31.759 31.700 -0.005 0.000 0.791 124 S N -0.666 115.033 115.700 -0.002 0.000 2.368 124 S HA -0.227 4.243 4.470 0.000 0.000 0.226 124 S C 2.037 176.638 174.600 0.002 0.000 1.044 124 S CA 2.311 60.512 58.200 0.001 0.000 1.062 124 S CB -1.984 61.217 63.200 0.002 0.000 0.931 124 S HN 0.246 nan 8.310 nan 0.000 0.440 125 T N 2.449 117.004 114.554 0.001 0.000 2.684 125 T HA 0.035 4.385 4.350 0.000 0.000 0.267 125 T C 1.747 176.450 174.700 0.005 0.000 1.036 125 T CA 1.244 63.347 62.100 0.004 0.000 1.148 125 T CB -0.475 68.395 68.868 0.002 0.000 0.863 125 T HN 0.287 nan 8.240 nan 0.000 0.436 126 I N 1.358 121.929 120.570 0.001 0.000 2.286 126 I HA -0.205 3.965 4.170 0.000 0.000 0.248 126 I C 2.833 178.952 176.117 0.002 0.000 1.115 126 I CA 1.535 62.836 61.300 0.001 0.000 1.392 126 I CB -0.395 37.603 38.000 -0.002 0.000 1.065 126 I HN 0.535 nan 8.210 nan 0.000 0.418 127 E N 1.127 121.328 120.200 0.003 0.000 2.072 127 E HA -0.266 4.084 4.350 0.000 0.000 0.190 127 E C 2.068 178.672 176.600 0.006 0.000 0.982 127 E CA 0.964 57.367 56.400 0.003 0.000 0.803 127 E CB -0.259 29.443 29.700 0.003 0.000 0.755 127 E HN 0.290 nan 8.360 nan 0.000 0.453 128 K N 0.859 121.263 120.400 0.007 0.000 2.063 128 K HA -0.064 4.256 4.320 0.000 0.000 0.208 128 K C 2.198 178.805 176.600 0.011 0.000 1.048 128 K CA 1.358 57.651 56.287 0.010 0.000 0.928 128 K CB -0.185 32.323 32.500 0.012 0.000 0.713 128 K HN 0.133 nan 8.250 nan 0.000 0.442 129 L N -0.194 121.035 121.223 0.011 0.000 2.046 129 L HA -0.194 4.146 4.340 0.000 0.000 0.208 129 L C 2.389 179.264 176.870 0.009 0.000 1.077 129 L CA 1.285 56.132 54.840 0.012 0.000 0.747 129 L CB -0.554 41.512 42.059 0.011 0.000 0.896 129 L HN 0.244 nan 8.230 nan 0.000 0.432 130 A N -0.464 122.360 122.820 0.006 0.000 2.019 130 A HA -0.184 4.136 4.320 0.000 0.000 0.219 130 A C 2.293 179.880 177.584 0.005 0.000 1.164 130 A CA 1.324 53.364 52.037 0.004 0.000 0.644 130 A CB -0.298 18.704 19.000 0.003 0.000 0.805 130 A HN 0.271 nan 8.150 nan 0.000 0.449 131 K N -0.249 120.155 120.400 0.007 0.000 2.148 131 K HA -0.088 4.232 4.320 0.000 0.000 0.204 131 K C 0.720 177.324 176.600 0.008 0.000 1.050 131 K CA 1.416 57.707 56.287 0.007 0.000 0.942 131 K CB -0.286 32.219 32.500 0.008 0.000 0.724 131 K HN 0.612 nan 8.250 nan 0.000 0.446 132 N N 0.844 119.550 118.700 0.010 0.000 2.313 132 N HA 0.007 4.747 4.740 0.000 0.000 0.207 132 N C -0.726 174.789 175.510 0.009 0.000 1.141 132 N CA -0.102 52.955 53.050 0.011 0.000 0.830 132 N CB 0.377 38.873 38.487 0.014 0.000 1.008 132 N HN -0.036 nan 8.380 nan 0.000 0.481 133 K N 0.367 120.771 120.400 0.007 0.000 3.071 133 K HA -0.216 4.104 4.320 0.000 0.000 0.265 133 K C -0.586 176.017 176.600 0.006 0.000 1.060 133 K CA 0.945 57.235 56.287 0.005 0.000 0.767 133 K CB -1.798 30.705 32.500 0.005 0.000 1.241 133 K HN 0.540 nan 8.250 nan 0.000 0.486 134 Q N 0.278 120.083 119.800 0.007 0.000 2.333 134 Q HA 0.585 4.925 4.340 0.000 0.000 0.266 134 Q C -0.019 175.983 176.000 0.002 0.000 1.053 134 Q CA -1.000 54.808 55.803 0.007 0.000 0.890 134 Q CB 2.133 30.880 28.738 0.015 0.000 1.337 134 Q HN 0.274 nan 8.270 nan 0.000 0.474 135 K N -0.961 119.438 120.400 -0.003 0.000 2.575 135 K HA 0.547 4.867 4.320 0.000 0.000 0.279 135 K C -3.087 173.503 176.600 -0.017 0.000 0.969 135 K CA -1.980 54.302 56.287 -0.009 0.000 0.868 135 K CB 1.015 33.506 32.500 -0.014 0.000 1.457 135 K HN 0.203 nan 8.250 nan 0.000 0.426 136 P HA 0.070 nan 4.420 nan 0.000 0.266 136 P C -0.488 176.777 177.300 -0.058 0.000 1.193 136 P CA -0.066 63.023 63.100 -0.019 0.000 0.770 136 P CB 0.222 31.915 31.700 -0.010 0.000 0.836 137 I N 0.989 121.508 120.570 -0.084 0.000 2.471 137 I HA 0.079 4.249 4.170 0.000 0.000 0.286 137 I C 1.340 177.390 176.117 -0.110 0.000 1.079 137 I CA 0.511 61.688 61.300 -0.204 0.000 1.398 137 I CB 0.359 38.105 38.000 -0.423 0.000 1.403 137 I HN 0.249 nan 8.210 nan 0.000 0.530 138 T N 6.918 121.395 114.554 -0.129 0.000 2.899 138 T HA 0.281 4.631 4.350 0.000 0.000 0.284 138 T C -1.606 173.057 174.700 -0.062 0.000 1.004 138 T CA -1.748 60.314 62.100 -0.063 0.000 1.043 138 T CB 1.280 70.112 68.868 -0.060 0.000 1.013 138 T HN 0.354 nan 8.240 nan 0.000 0.518 139 P HA 0.009 nan 4.420 nan 0.000 0.217 139 P C 1.109 178.380 177.300 -0.047 0.000 1.150 139 P CA 0.966 64.093 63.100 0.045 0.000 0.832 139 P CB 0.181 31.970 31.700 0.149 0.000 0.787 140 E N -0.876 119.304 120.200 -0.034 0.000 2.110 140 E HA -0.124 4.226 4.350 0.000 0.000 0.193 140 E C 1.777 178.334 176.600 -0.072 0.000 0.988 140 E CA 1.439 57.815 56.400 -0.041 0.000 0.804 140 E CB -0.580 29.107 29.700 -0.023 0.000 0.745 140 E HN 0.255 nan 8.360 nan 0.000 0.458 141 T N 0.735 115.227 114.554 -0.104 0.000 2.737 141 T HA -0.144 4.206 4.350 0.000 0.000 0.265 141 T C 1.995 176.640 174.700 -0.092 0.000 1.038 141 T CA 1.248 63.285 62.100 -0.104 0.000 1.144 141 T CB -0.208 68.548 68.868 -0.187 0.000 0.866 141 T HN 0.246 nan 8.240 nan 0.000 0.434 142 A N 1.531 124.198 122.820 -0.256 0.000 1.902 142 A HA -0.132 4.188 4.320 0.000 0.000 0.217 142 A C 2.163 179.534 177.584 -0.355 0.000 1.181 142 A CA 1.684 53.530 52.037 -0.317 0.000 0.623 142 A CB -0.555 18.002 19.000 -0.739 0.000 0.818 142 A HN 0.576 nan 8.150 nan 0.000 0.443 143 E N -0.463 119.543 120.200 -0.323 0.000 2.110 143 E HA -0.187 4.163 4.350 0.000 0.000 0.193 143 E C 2.049 178.624 176.600 -0.041 0.000 0.988 143 E CA 1.285 57.613 56.400 -0.121 0.000 0.804 143 E CB -0.107 29.581 29.700 -0.020 0.000 0.745 143 E HN 0.670 nan 8.360 nan 0.000 0.458 144 K N 0.996 121.376 120.400 -0.034 0.000 2.026 144 K HA -0.139 4.181 4.320 0.000 0.000 0.208 144 K C 2.162 178.763 176.600 0.002 0.000 1.048 144 K CA 0.862 57.145 56.287 -0.006 0.000 0.929 144 K CB -0.068 32.433 32.500 0.001 0.000 0.713 144 K HN 0.133 nan 8.250 nan 0.000 0.439 145 L N 0.599 121.831 121.223 0.014 0.000 2.046 145 L HA -0.154 4.186 4.340 0.000 0.000 0.208 145 L C 2.412 179.288 176.870 0.011 0.000 1.077 145 L CA 1.594 56.424 54.840 -0.016 0.000 0.747 145 L CB -0.629 41.381 42.059 -0.081 0.000 0.896 145 L HN 0.343 nan 8.230 nan 0.000 0.432 146 A N -0.066 122.773 122.820 0.032 0.000 1.908 146 A HA -0.246 4.074 4.320 0.000 0.000 0.218 146 A C 2.283 179.883 177.584 0.027 0.000 1.181 146 A CA 1.582 53.658 52.037 0.066 0.000 0.627 146 A CB -0.476 18.583 19.000 0.099 0.000 0.818 146 A HN 0.416 nan 8.150 nan 0.000 0.445 147 R N -0.535 119.974 120.500 0.014 0.000 2.066 147 R HA -0.102 4.238 4.340 0.000 0.000 0.232 147 R C 1.660 177.963 176.300 0.007 0.000 1.131 147 R CA 1.447 57.549 56.100 0.004 0.000 0.955 147 R CB -0.480 29.821 30.300 0.002 0.000 0.851 147 R HN 0.463 nan 8.270 nan 0.000 0.432 148 D N 0.757 121.162 120.400 0.008 0.000 2.144 148 D HA -0.123 4.517 4.640 0.000 0.000 0.199 148 D C 1.713 178.028 176.300 0.026 0.000 0.984 148 D CA 1.115 55.119 54.000 0.007 0.000 0.834 148 D CB 0.001 40.797 40.800 -0.008 0.000 0.955 148 D HN 0.200 nan 8.370 nan 0.000 0.465 149 L N 0.080 121.337 121.223 0.057 0.000 2.592 149 L HA 0.087 4.427 4.340 0.000 0.000 0.227 149 L C 0.158 177.142 176.870 0.190 0.000 1.127 149 L CA -0.005 54.916 54.840 0.134 0.000 0.884 149 L CB 0.040 42.217 42.059 0.197 0.000 1.065 149 L HN -0.091 nan 8.230 nan 0.000 0.457 150 K N -0.746 119.688 120.400 0.056 0.000 3.167 150 K HA -0.161 4.159 4.320 0.000 0.000 0.272 150 K C 0.329 176.769 176.600 -0.268 0.000 1.137 150 K CA 0.756 57.021 56.287 -0.038 0.000 0.800 150 K CB -2.212 30.296 32.500 0.014 0.000 1.253 150 K HN 0.303 nan 8.250 nan 0.000 0.497 151 A N 0.328 122.912 122.820 -0.394 0.000 2.466 151 A HA 0.308 4.628 4.320 0.000 0.000 0.238 151 A C 1.816 179.146 177.584 -0.424 0.000 1.074 151 A CA 0.197 51.728 52.037 -0.844 0.000 0.774 151 A CB 0.506 19.265 19.000 -0.402 0.000 1.015 151 A HN 0.055 nan 8.150 nan 0.000 0.498 152 V N 1.224 120.899 119.914 -0.400 0.000 2.343 152 V HA -0.069 4.051 4.120 0.000 0.000 0.247 152 V C 1.066 177.089 176.094 -0.118 0.000 1.051 152 V CA 2.480 64.660 62.300 -0.199 0.000 1.036 152 V CB -1.241 30.489 31.823 -0.155 0.000 0.654 152 V HN 1.049 nan 8.190 nan 0.000 0.451 153 K N -1.842 118.501 120.400 -0.095 0.000 2.672 153 K HA 0.340 4.661 4.320 0.000 0.000 0.295 153 K C -1.612 175.037 176.600 0.080 0.000 1.042 153 K CA -0.867 55.416 56.287 -0.006 0.000 0.869 153 K CB 1.430 33.921 32.500 -0.014 0.000 1.541 153 K HN -0.118 nan 8.250 nan 0.000 0.396 154 Y N 1.494 121.793 120.300 -0.002 0.000 2.328 154 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 154 Y C -0.958 174.946 175.900 0.007 0.000 1.008 154 Y CA -0.591 57.535 58.100 0.042 0.000 1.129 154 Y CB 1.432 39.944 38.460 0.086 0.000 1.185 154 Y HN 0.550 nan 8.280 nan 0.000 0.476 155 V N 3.228 122.768 119.914 -0.623 0.000 2.876 155 V HA 0.728 4.848 4.120 0.000 0.000 0.312 155 V C -1.095 174.517 176.094 -0.803 0.000 1.085 155 V CA -1.005 60.939 62.300 -0.594 0.000 0.945 155 V CB 1.860 33.486 31.823 -0.328 0.000 1.017 155 V HN 0.818 nan 8.190 nan 0.000 0.428 156 E N 2.429 122.274 120.200 -0.593 0.000 2.320 156 E HA 0.878 5.228 4.350 0.000 0.000 0.264 156 E C -0.877 175.574 176.600 -0.249 0.000 0.923 156 E CA -0.735 55.414 56.400 -0.419 0.000 0.796 156 E CB 2.427 31.952 29.700 -0.292 0.000 1.262 156 E HN 1.246 nan 8.360 nan 0.000 0.428 157 C N -1.298 117.886 119.300 -0.194 0.000 3.292 157 C HA 0.742 5.202 4.460 0.000 0.000 0.338 157 C C -1.004 173.932 174.990 -0.090 0.000 1.323 157 C CA -0.876 58.067 59.018 -0.126 0.000 1.232 157 C CB 1.189 28.852 27.740 -0.128 0.000 1.517 157 C HN 0.655 nan 8.230 nan 0.000 0.470 158 S N 0.311 115.982 115.700 -0.048 0.000 2.552 158 S HA 0.677 5.147 4.470 0.000 0.000 0.314 158 S C 0.784 175.392 174.600 0.015 0.000 1.099 158 S CA 0.297 58.477 58.200 -0.033 0.000 1.070 158 S CB 1.439 64.612 63.200 -0.046 0.000 0.998 158 S HN 2.026 nan 8.310 nan 0.000 0.474 159 A N 4.614 127.464 122.820 0.050 0.000 1.968 159 A HA 0.066 4.386 4.320 0.000 0.000 0.217 159 A C 1.803 179.506 177.584 0.198 0.000 1.169 159 A CA 1.059 53.185 52.037 0.149 0.000 0.638 159 A CB -0.554 18.560 19.000 0.190 0.000 0.812 159 A HN 0.808 nan 8.150 nan 0.000 0.446 160 L N 0.173 121.389 121.223 -0.011 0.000 2.023 160 L HA -0.075 4.265 4.340 0.000 0.000 0.205 160 L C 2.578 179.347 176.870 -0.168 0.000 1.073 160 L CA 2.744 57.381 54.840 -0.339 0.000 0.745 160 L CB -0.550 41.189 42.059 -0.534 0.000 0.900 160 L HN 0.483 nan 8.230 nan 0.000 0.435 161 T N -4.499 109.999 114.554 -0.094 0.000 3.081 161 T HA 0.052 4.402 4.350 0.000 0.000 0.250 161 T C 0.987 175.689 174.700 0.004 0.000 1.100 161 T CA 0.417 62.487 62.100 -0.050 0.000 1.038 161 T CB -0.052 68.785 68.868 -0.052 0.000 0.962 161 T HN 0.544 nan 8.240 nan 0.000 0.516 162 Q N -0.217 119.603 119.800 0.033 0.000 2.348 162 Q HA -0.218 4.122 4.340 0.000 0.000 0.221 162 Q C 0.168 176.195 176.000 0.044 0.000 0.735 162 Q CA 1.030 56.872 55.803 0.065 0.000 1.351 162 Q CB -1.660 27.129 28.738 0.086 0.000 1.640 162 Q HN 0.712 nan 8.270 nan 0.000 0.667 163 K N 0.561 120.968 120.400 0.012 0.000 2.453 163 K HA 0.130 4.450 4.320 0.000 0.000 0.280 163 K C 1.259 177.851 176.600 -0.014 0.000 1.045 163 K CA 1.310 57.595 56.287 -0.003 0.000 1.059 163 K CB -0.047 32.441 32.500 -0.020 0.000 0.901 163 K HN 0.366 nan 8.250 nan 0.000 0.475 164 G N 3.391 112.183 108.800 -0.013 0.000 2.184 164 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 164 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 164 G C 0.490 175.369 174.900 -0.035 0.000 0.975 164 G CA 0.361 45.436 45.100 -0.042 0.000 0.642 164 G HN 0.597 nan 8.290 nan 0.000 0.536 165 L N 1.245 122.485 121.223 0.030 0.000 2.005 165 L HA 0.203 4.543 4.340 0.000 0.000 0.207 165 L C 2.789 179.751 176.870 0.153 0.000 1.072 165 L CA 3.129 58.022 54.840 0.089 0.000 0.744 165 L CB -0.540 41.630 42.059 0.186 0.000 0.895 165 L HN 0.438 nan 8.230 nan 0.000 0.433 166 K N -0.632 119.903 120.400 0.226 0.000 2.113 166 K HA -0.276 4.044 4.320 0.000 0.000 0.208 166 K C 2.071 178.754 176.600 0.138 0.000 1.047 166 K CA 1.983 58.446 56.287 0.293 0.000 0.928 166 K CB -0.516 32.132 32.500 0.246 0.000 0.716 166 K HN 0.519 nan 8.250 nan 0.000 0.446 167 N N 0.395 119.119 118.700 0.039 0.000 2.149 167 N HA -0.153 4.587 4.740 0.000 0.000 0.188 167 N C 1.731 177.163 175.510 -0.130 0.000 1.019 167 N CA 1.383 54.413 53.050 -0.032 0.000 0.857 167 N CB 0.059 38.515 38.487 -0.051 0.000 0.997 167 N HN 0.090 nan 8.380 nan 0.000 0.426 168 V N 0.697 120.466 119.914 -0.241 0.000 2.287 168 V HA -0.231 3.889 4.120 0.000 0.000 0.248 168 V C 1.797 177.538 176.094 -0.587 0.000 1.053 168 V CA 1.741 63.758 62.300 -0.472 0.000 1.027 168 V CB -0.740 30.664 31.823 -0.698 0.000 0.646 168 V HN 0.249 nan 8.190 nan 0.000 0.447 169 F N 0.001 119.782 119.950 -0.281 0.000 2.367 169 F HA -0.055 4.472 4.527 0.000 0.000 0.298 169 F C 2.222 177.958 175.800 -0.107 0.000 1.094 169 F CA 1.135 58.975 58.000 -0.266 0.000 1.409 169 F CB -0.469 38.186 39.000 -0.574 0.000 1.064 169 F HN 0.178 nan 8.300 nan 0.000 0.528 170 D N 0.255 120.685 120.400 0.049 0.000 2.117 170 D HA -0.132 4.508 4.640 0.000 0.000 0.197 170 D C 2.125 178.400 176.300 -0.042 0.000 0.987 170 D CA 1.120 55.136 54.000 0.027 0.000 0.829 170 D CB -0.275 40.542 40.800 0.030 0.000 0.961 170 D HN 0.235 nan 8.370 nan 0.000 0.460 171 E N 0.606 120.756 120.200 -0.085 0.000 2.152 171 E HA -0.055 4.295 4.350 0.000 0.000 0.192 171 E C 2.075 178.615 176.600 -0.101 0.000 0.983 171 E CA 0.615 56.957 56.400 -0.097 0.000 0.818 171 E CB -0.150 29.480 29.700 -0.117 0.000 0.758 171 E HN 0.197 nan 8.360 nan 0.000 0.467 172 A N 1.485 124.233 122.820 -0.121 0.000 1.877 172 A HA -0.163 4.157 4.320 0.000 0.000 0.216 172 A C 2.324 179.878 177.584 -0.049 0.000 1.186 172 A CA 1.157 53.142 52.037 -0.087 0.000 0.620 172 A CB -0.689 18.252 19.000 -0.098 0.000 0.822 172 A HN 0.153 nan 8.150 nan 0.000 0.443 173 I N -0.276 120.272 120.570 -0.038 0.000 2.179 173 I HA -0.279 3.891 4.170 0.000 0.000 0.242 173 I C 2.374 178.408 176.117 -0.138 0.000 1.088 173 I CA 1.221 62.474 61.300 -0.079 0.000 1.357 173 I CB -0.368 37.573 38.000 -0.099 0.000 1.051 173 I HN 0.293 nan 8.210 nan 0.000 0.409 174 L N 0.429 121.575 121.223 -0.129 0.000 2.079 174 L HA -0.225 4.115 4.340 0.000 0.000 0.210 174 L C 2.768 179.585 176.870 -0.088 0.000 1.081 174 L CA 1.393 56.159 54.840 -0.122 0.000 0.752 174 L CB -0.730 41.274 42.059 -0.092 0.000 0.896 174 L HN 0.268 nan 8.230 nan 0.000 0.433 175 A N -0.274 122.501 122.820 -0.074 0.000 1.968 175 A HA -0.018 4.302 4.320 0.000 0.000 0.217 175 A C 2.506 180.064 177.584 -0.044 0.000 1.169 175 A CA 1.325 53.327 52.037 -0.058 0.000 0.638 175 A CB -0.501 18.464 19.000 -0.058 0.000 0.812 175 A HN 0.375 nan 8.150 nan 0.000 0.446 176 A N -0.237 122.555 122.820 -0.047 0.000 1.969 176 A HA 0.086 4.406 4.320 0.000 0.000 0.218 176 A C 1.771 179.335 177.584 -0.033 0.000 1.169 176 A CA 1.178 53.195 52.037 -0.033 0.000 0.635 176 A CB -0.469 18.513 19.000 -0.029 0.000 0.810 176 A HN 0.446 nan 8.150 nan 0.000 0.445 177 L N -0.078 121.109 121.223 -0.059 0.000 2.627 177 L HA 0.148 4.488 4.340 0.000 0.000 0.232 177 L C 0.028 176.881 176.870 -0.028 0.000 1.150 177 L CA -0.218 54.594 54.840 -0.047 0.000 0.917 177 L CB -0.203 41.797 42.059 -0.098 0.000 1.104 177 L HN 0.145 nan 8.230 nan 0.000 0.445 178 E N 0.854 121.038 120.200 -0.026 0.000 2.259 178 E HA 0.263 4.613 4.350 0.000 0.000 0.281 178 E C -1.865 174.732 176.600 -0.006 0.000 1.027 178 E CA -1.655 54.734 56.400 -0.018 0.000 0.838 178 E CB 0.608 30.293 29.700 -0.024 0.000 1.066 178 E HN -0.044 nan 8.360 nan 0.000 0.401 186 R N 1.385 121.902 120.500 0.027 0.000 2.246 186 R HA 0.307 4.647 4.340 0.000 0.000 0.199 186 R C 0.845 177.169 176.300 0.040 0.000 0.984 186 R CA 0.019 56.140 56.100 0.036 0.000 1.015 186 R CB 0.014 30.333 30.300 0.031 0.000 0.930 186 R HN 0.414 nan 8.270 nan 0.000 0.475 187 R N 1.523 122.040 120.500 0.028 0.000 2.449 187 R HA -0.004 4.336 4.340 0.000 0.000 0.296 187 R C -0.400 175.925 176.300 0.041 0.000 1.047 187 R CA 0.014 56.127 56.100 0.021 0.000 1.018 187 R CB 0.369 30.677 30.300 0.014 0.000 0.962 187 R HN 0.089 nan 8.270 nan 0.000 0.428 188 c N 7.436 126.068 118.600 0.055 0.000 2.616 188 c HA 0.216 4.786 4.570 0.000 0.000 0.402 188 c C 0.912 175.051 174.090 0.081 0.000 1.436 188 c CA -0.206 56.182 56.329 0.098 0.000 1.521 188 c CB -1.949 40.658 42.510 0.162 0.000 2.413 188 c HN 0.632 nan 8.230 nan 0.000 0.617 189 V N 6.337 126.295 119.914 0.074 0.000 4.781 189 V HA 0.686 4.806 4.120 0.000 0.000 0.288 189 V C 0.454 176.587 176.094 0.065 0.000 1.442 189 V CA -0.890 61.446 62.300 0.060 0.000 0.846 189 V CB -0.420 31.428 31.823 0.041 0.000 1.330 189 V HN 0.829 nan 8.190 nan 0.000 0.450 190 L N -0.231 121.020 121.223 0.047 0.000 0.914 190 L HA -0.237 4.103 4.340 0.000 0.000 0.362 190 L C 0.536 177.446 176.870 0.067 0.000 1.087 190 L CA 1.104 55.972 54.840 0.045 0.000 1.212 190 L CB -1.179 40.900 42.059 0.034 0.000 0.070 190 L HN 0.981 nan 8.230 nan 0.000 0.197 191 L N 0.000 121.265 121.223 0.069 0.000 2.949 191 L HA 0.000 4.340 4.340 0.000 0.000 0.249 191 L CA 0.000 54.891 54.840 0.085 0.000 0.813 191 L CB 0.000 42.141 42.059 0.136 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502