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 2ija_1_A DATA FIRST_RESID -1 DATA SEQUENCE SGSDIEAYLE RIGYKKSRNK LDLETLTDIL QHQIRAVPFE NLNIHCGDAX DATA SEQUENCE DLGLEAIFDQ VVRRNRGGWC LQVNHLLYWA LTTIGFETTX LGGYVYSTPA DATA SEQUENCE KKYSTGXIHL LLQVTIDGRN YIVDAGSGRS YQXWQPLELI SGKDQPQVPC DATA SEQUENCE VFRLTEENGF WYLDQIRREQ YIPNEEFLHS DLLEDSKYRK IYSFTLKPRT DATA SEQUENCE IEDFESXNTY LQTSPSSVFT SKSFCSLQTP DGVHCLVGFT LTHRRFNYKD DATA SEQUENCE NTDLIEFKTL SEEEIEKVLK NIFNISLQRK LVPKHGDRFF TI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.626 174.600 0.043 0.000 1.055 -1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 -1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 0 G N 1.924 110.758 108.800 0.056 0.000 2.157 0 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.248 0 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.248 0 G C 0.236 175.186 174.900 0.084 0.000 0.979 0 G CA 0.751 45.890 45.100 0.064 0.000 0.650 0 G HN 1.929 nan 8.290 nan 0.000 0.529 1 S N -0.162 115.593 115.700 0.092 0.000 2.593 1 S HA 0.446 4.913 4.470 -0.005 0.000 0.269 1 S C 1.049 175.762 174.600 0.188 0.000 1.334 1 S CA 0.416 58.683 58.200 0.111 0.000 1.015 1 S CB 1.398 64.657 63.200 0.099 0.000 0.912 1 S HN 0.077 nan 8.310 nan 0.000 0.541 2 D N 0.573 121.096 120.400 0.205 0.000 2.144 2 D HA -0.071 4.566 4.640 -0.005 0.000 0.200 2 D C 1.677 178.357 176.300 0.634 0.000 0.978 2 D CA 0.823 55.025 54.000 0.335 0.000 0.833 2 D CB -0.376 40.428 40.800 0.008 0.000 0.961 2 D HN 0.527 nan 8.370 nan 0.000 0.470 3 I N 1.451 122.306 120.570 0.476 0.000 2.226 3 I HA -0.213 3.954 4.170 -0.005 0.000 0.245 3 I C 2.140 178.457 176.117 0.334 0.000 1.100 3 I CA 1.357 62.861 61.300 0.341 0.000 1.374 3 I CB -0.258 37.747 38.000 0.009 0.000 1.057 3 I HN -0.015 nan 8.210 nan 0.000 0.413 4 E N 0.394 120.742 120.200 0.246 0.000 2.051 4 E HA -0.257 4.090 4.350 -0.005 0.000 0.192 4 E C 2.202 178.926 176.600 0.208 0.000 0.991 4 E CA 1.333 57.847 56.400 0.190 0.000 0.799 4 E CB -0.229 29.551 29.700 0.133 0.000 0.748 4 E HN 0.565 nan 8.360 nan 0.000 0.449 5 A N 0.433 123.414 122.820 0.269 0.000 1.902 5 A HA -0.218 4.099 4.320 -0.005 0.000 0.217 5 A C 2.075 179.774 177.584 0.191 0.000 1.181 5 A CA 1.609 53.786 52.037 0.233 0.000 0.623 5 A CB -1.002 18.197 19.000 0.332 0.000 0.818 5 A HN 0.626 nan 8.150 nan 0.000 0.443 6 Y N 0.453 120.881 120.300 0.214 0.000 2.181 6 Y HA -0.135 4.412 4.550 -0.005 0.000 0.288 6 Y C 1.891 177.855 175.900 0.106 0.000 1.146 6 Y CA 1.873 60.063 58.100 0.150 0.000 1.164 6 Y CB -0.298 38.398 38.460 0.395 0.000 0.982 6 Y HN 0.198 nan 8.280 nan 0.000 0.515 7 L N 0.278 121.553 121.223 0.087 0.000 2.093 7 L HA -0.177 4.160 4.340 -0.005 0.000 0.208 7 L C 2.581 179.434 176.870 -0.028 0.000 1.085 7 L CA 1.790 56.625 54.840 -0.008 0.000 0.755 7 L CB -0.619 41.552 42.059 0.186 0.000 0.904 7 L HN 0.331 nan 8.230 nan 0.000 0.435 8 E N 0.616 120.821 120.200 0.008 0.000 2.058 8 E HA -0.308 4.039 4.350 -0.005 0.000 0.194 8 E C 2.281 178.850 176.600 -0.051 0.000 0.997 8 E CA 1.292 57.689 56.400 -0.004 0.000 0.801 8 E CB 0.066 29.777 29.700 0.018 0.000 0.746 8 E HN 0.174 nan 8.360 nan 0.000 0.450 9 R N 1.332 121.769 120.500 -0.105 0.000 2.105 9 R HA -0.145 4.192 4.340 -0.005 0.000 0.239 9 R C 2.253 178.467 176.300 -0.144 0.000 1.135 9 R CA 1.990 58.007 56.100 -0.138 0.000 0.967 9 R CB -0.733 29.450 30.300 -0.194 0.000 0.861 9 R HN 0.521 nan 8.270 nan 0.000 0.442 10 I N -3.201 117.241 120.570 -0.214 0.000 3.793 10 I HA 0.416 4.583 4.170 -0.005 0.000 0.315 10 I C 0.855 177.007 176.117 0.058 0.000 1.275 10 I CA 0.464 61.688 61.300 -0.125 0.000 1.214 10 I CB 0.037 37.891 38.000 -0.244 0.000 1.018 10 I HN 0.263 nan 8.210 nan 0.000 0.439 11 G N 1.590 110.418 108.800 0.046 0.000 2.179 11 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.257 11 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.257 11 G C -0.074 174.933 174.900 0.177 0.000 1.010 11 G CA 0.403 45.568 45.100 0.108 0.000 0.736 11 G HN 0.671 nan 8.290 nan 0.000 0.513 12 Y N 0.797 121.051 120.300 -0.078 0.000 2.477 12 Y HA 0.545 5.092 4.550 -0.005 0.000 0.349 12 Y C 1.158 176.960 175.900 -0.163 0.000 0.977 12 Y CA -0.450 57.455 58.100 -0.326 0.000 1.214 12 Y CB 0.622 38.837 38.460 -0.409 0.000 1.124 12 Y HN 0.095 nan 8.280 nan 0.000 0.521 13 K N 4.853 124.936 120.400 -0.528 0.000 2.414 13 K HA 0.188 4.505 4.320 -0.005 0.000 0.204 13 K C -0.039 176.304 176.600 -0.429 0.000 1.026 13 K CA -0.067 56.025 56.287 -0.324 0.000 1.108 13 K CB 0.674 33.074 32.500 -0.167 0.000 0.855 13 K HN 0.530 nan 8.250 nan 0.000 0.517 14 K N 0.574 120.449 120.400 -0.874 0.000 2.419 14 K HA 0.254 4.571 4.320 -0.005 0.000 0.246 14 K C 0.149 176.591 176.600 -0.264 0.000 1.037 14 K CA -0.531 55.410 56.287 -0.577 0.000 0.982 14 K CB 1.133 33.272 32.500 -0.602 0.000 1.283 14 K HN -0.162 nan 8.250 nan 0.000 0.500 15 S N 0.240 115.896 115.700 -0.073 0.000 2.592 15 S HA 0.101 4.568 4.470 -0.005 0.000 0.271 15 S C 0.321 175.027 174.600 0.176 0.000 1.326 15 S CA -0.481 57.744 58.200 0.043 0.000 1.024 15 S CB 0.345 63.556 63.200 0.017 0.000 0.921 15 S HN 0.663 nan 8.310 nan 0.000 0.527 16 R N 2.363 122.945 120.500 0.137 0.000 2.659 16 R HA 0.237 4.574 4.340 -0.005 0.000 0.418 16 R C 0.270 176.564 176.300 -0.010 0.000 1.076 16 R CA -0.395 55.767 56.100 0.103 0.000 1.093 16 R CB -0.568 29.789 30.300 0.095 0.000 1.400 16 R HN 0.624 nan 8.270 nan 0.000 0.583 17 N N 0.778 119.471 118.700 -0.011 0.000 2.422 17 N HA -0.022 4.715 4.740 -0.005 0.000 0.181 17 N C -0.456 175.009 175.510 -0.076 0.000 1.080 17 N CA 0.082 53.101 53.050 -0.052 0.000 0.893 17 N CB 0.339 38.807 38.487 -0.032 0.000 0.973 17 N HN 0.050 nan 8.380 nan 0.000 0.456 18 K N 1.386 121.752 120.400 -0.056 0.000 2.293 18 K HA 0.307 4.624 4.320 -0.005 0.000 0.267 18 K C -0.277 176.254 176.600 -0.115 0.000 1.010 18 K CA -0.376 55.874 56.287 -0.062 0.000 0.875 18 K CB 1.921 34.416 32.500 -0.008 0.000 1.106 18 K HN 0.126 nan 8.250 nan 0.000 0.450 19 L N 4.422 125.511 121.223 -0.222 0.000 2.536 19 L HA 0.093 4.430 4.340 -0.005 0.000 0.242 19 L C 0.064 176.898 176.870 -0.059 0.000 1.280 19 L CA -0.433 54.115 54.840 -0.487 0.000 1.221 19 L CB -0.584 41.019 42.059 -0.759 0.000 1.449 19 L HN 0.564 nan 8.230 nan 0.000 0.405 20 D N -0.589 119.896 120.400 0.142 0.000 2.497 20 D HA 0.173 4.810 4.640 -0.005 0.000 0.243 20 D C 0.724 177.126 176.300 0.171 0.000 1.039 20 D CA -0.904 53.191 54.000 0.158 0.000 1.052 20 D CB 1.306 42.154 40.800 0.079 0.000 1.344 20 D HN -0.073 nan 8.370 nan 0.000 0.553 21 L N 0.134 121.390 121.223 0.055 0.000 2.042 21 L HA -0.106 4.231 4.340 -0.005 0.000 0.210 21 L C 2.044 178.881 176.870 -0.055 0.000 1.076 21 L CA 2.090 56.876 54.840 -0.090 0.000 0.749 21 L CB -0.826 41.164 42.059 -0.114 0.000 0.893 21 L HN 0.741 nan 8.230 nan 0.000 0.432 22 E N -1.462 118.748 120.200 0.017 0.000 2.058 22 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 22 E C 1.858 178.495 176.600 0.061 0.000 0.997 22 E CA 1.950 58.372 56.400 0.038 0.000 0.801 22 E CB -0.080 29.653 29.700 0.056 0.000 0.746 22 E HN 0.570 nan 8.360 nan 0.000 0.450 23 T N 1.394 116.011 114.554 0.105 0.000 2.737 23 T HA -0.141 4.206 4.350 -0.005 0.000 0.265 23 T C 1.790 176.530 174.700 0.066 0.000 1.038 23 T CA 1.044 63.235 62.100 0.152 0.000 1.144 23 T CB -0.336 68.664 68.868 0.220 0.000 0.866 23 T HN 0.127 nan 8.240 nan 0.000 0.434 24 L N 1.336 122.557 121.223 -0.004 0.000 2.013 24 L HA -0.151 4.186 4.340 -0.005 0.000 0.212 24 L C 2.411 179.130 176.870 -0.251 0.000 1.073 24 L CA 1.973 56.571 54.840 -0.404 0.000 0.753 24 L CB -1.277 40.393 42.059 -0.649 0.000 0.890 24 L HN 0.204 nan 8.230 nan 0.000 0.432 25 T N -1.023 113.442 114.554 -0.148 0.000 2.777 25 T HA -0.169 4.178 4.350 -0.005 0.000 0.266 25 T C 1.598 176.295 174.700 -0.004 0.000 1.040 25 T CA 1.349 63.399 62.100 -0.083 0.000 1.141 25 T CB -0.389 68.451 68.868 -0.047 0.000 0.868 25 T HN 0.402 nan 8.240 nan 0.000 0.444 26 D N 0.890 121.322 120.400 0.053 0.000 2.123 26 D HA -0.039 4.598 4.640 -0.005 0.000 0.196 26 D C 1.993 178.402 176.300 0.182 0.000 0.992 26 D CA 0.790 54.905 54.000 0.191 0.000 0.833 26 D CB -0.281 40.684 40.800 0.275 0.000 0.954 26 D HN 0.361 nan 8.370 nan 0.000 0.455 27 I N 0.004 120.529 120.570 -0.074 0.000 2.202 27 I HA -0.225 3.942 4.170 -0.005 0.000 0.242 27 I C 2.374 178.476 176.117 -0.026 0.000 1.091 27 I CA 0.362 61.550 61.300 -0.187 0.000 1.368 27 I CB -0.197 37.623 38.000 -0.299 0.000 1.058 27 I HN 0.073 nan 8.210 nan 0.000 0.410 28 L N 0.789 121.979 121.223 -0.055 0.000 1.990 28 L HA -0.294 4.042 4.340 -0.005 0.000 0.213 28 L C 2.501 179.364 176.870 -0.012 0.000 1.072 28 L CA 1.991 56.811 54.840 -0.034 0.000 0.755 28 L CB -0.764 41.253 42.059 -0.071 0.000 0.889 28 L HN 0.253 nan 8.230 nan 0.000 0.432 29 Q N -1.549 118.246 119.800 -0.009 0.000 2.050 29 Q HA -0.246 4.091 4.340 -0.005 0.000 0.202 29 Q C 2.176 178.115 176.000 -0.102 0.000 0.980 29 Q CA 1.966 57.710 55.803 -0.098 0.000 0.840 29 Q CB -0.291 28.393 28.738 -0.090 0.000 0.898 29 Q HN 0.646 nan 8.270 nan 0.000 0.424 30 H N 0.146 119.187 119.070 -0.048 0.000 2.321 30 H HA -0.143 4.410 4.556 -0.005 0.000 0.300 30 H C 2.065 177.361 175.328 -0.054 0.000 1.087 30 H CA 1.743 57.775 56.048 -0.028 0.000 1.319 30 H CB -0.026 29.771 29.762 0.059 0.000 1.379 30 H HN 0.251 nan 8.280 nan 0.000 0.501 31 Q N 0.568 120.415 119.800 0.078 0.000 2.050 31 Q HA -0.129 4.208 4.340 -0.005 0.000 0.202 31 Q C 2.221 178.243 176.000 0.037 0.000 0.980 31 Q CA 1.967 57.801 55.803 0.051 0.000 0.840 31 Q CB -0.123 28.686 28.738 0.120 0.000 0.898 31 Q HN 0.719 nan 8.270 nan 0.000 0.424 32 I N -2.453 118.120 120.570 0.005 0.000 2.756 32 I HA -0.132 4.035 4.170 -0.005 0.000 0.262 32 I C 1.477 177.578 176.117 -0.026 0.000 1.225 32 I CA 1.001 62.305 61.300 0.007 0.000 1.472 32 I CB -0.216 37.771 38.000 -0.021 0.000 1.094 32 I HN 0.054 nan 8.210 nan 0.000 0.454 33 R N 1.065 121.507 120.500 -0.096 0.000 2.300 33 R HA 0.297 4.634 4.340 -0.005 0.000 0.199 33 R C 1.776 178.052 176.300 -0.040 0.000 0.920 33 R CA 0.743 56.779 56.100 -0.107 0.000 1.046 33 R CB 0.338 30.513 30.300 -0.209 0.000 0.984 33 R HN 0.540 nan 8.270 nan 0.000 0.493 34 A N 0.286 123.102 122.820 -0.007 0.000 2.026 34 A HA 0.190 4.507 4.320 -0.005 0.000 0.198 34 A C 0.541 178.149 177.584 0.041 0.000 1.390 34 A CA 0.047 52.087 52.037 0.005 0.000 0.915 34 A CB 0.890 19.877 19.000 -0.020 0.000 0.974 34 A HN 0.010 nan 8.150 nan 0.000 0.477 35 V N 3.153 123.107 119.914 0.067 0.000 2.311 35 V HA 0.324 4.441 4.120 -0.005 0.000 0.275 35 V C -2.679 173.516 176.094 0.167 0.000 1.022 35 V CA -1.849 60.510 62.300 0.098 0.000 0.830 35 V CB 0.847 32.731 31.823 0.100 0.000 1.012 35 V HN 0.220 nan 8.190 nan 0.000 0.452 36 P HA 0.084 nan 4.420 nan 0.000 0.269 36 P C -0.586 176.903 177.300 0.316 0.000 1.209 36 P CA -0.273 62.982 63.100 0.258 0.000 0.776 36 P CB 0.392 32.219 31.700 0.213 0.000 0.876 37 F N 3.442 123.548 119.950 0.261 0.000 2.434 37 F HA 0.280 4.804 4.527 -0.005 0.000 0.358 37 F C 0.305 176.363 175.800 0.430 0.000 1.136 37 F CA -0.228 57.987 58.000 0.358 0.000 1.157 37 F CB -0.138 39.107 39.000 0.408 0.000 1.167 37 F HN 0.358 nan 8.300 nan 0.000 0.539 38 E N 3.164 123.289 120.200 -0.124 0.000 2.412 38 E HA 0.347 4.694 4.350 -0.005 0.000 0.279 38 E C -1.299 174.900 176.600 -0.669 0.000 0.984 38 E CA -0.952 55.181 56.400 -0.446 0.000 0.788 38 E CB 1.213 30.733 29.700 -0.300 0.000 1.277 38 E HN 0.372 nan 8.360 nan 0.000 0.455 39 N N 2.027 120.123 118.700 -1.005 0.000 2.377 39 N HA 0.115 4.851 4.740 -0.005 0.000 0.259 39 N C 0.223 175.433 175.510 -0.500 0.000 1.332 39 N CA -0.287 52.311 53.050 -0.753 0.000 0.877 39 N CB -0.112 37.950 38.487 -0.708 0.000 1.299 39 N HN 0.620 nan 8.380 nan 0.000 0.501 40 L N -0.213 120.748 121.223 -0.437 0.000 2.275 40 L HA -0.026 4.311 4.340 -0.005 0.000 0.215 40 L C 1.516 178.244 176.870 -0.238 0.000 1.119 40 L CA 0.682 55.350 54.840 -0.287 0.000 0.790 40 L CB -0.410 41.481 42.059 -0.280 0.000 0.919 40 L HN 0.133 nan 8.230 nan 0.000 0.443 41 N N 0.840 119.365 118.700 -0.292 0.000 2.104 41 N HA -0.185 4.552 4.740 -0.005 0.000 0.190 41 N C 1.874 177.206 175.510 -0.298 0.000 1.024 41 N CA 1.429 54.317 53.050 -0.270 0.000 0.853 41 N CB -0.263 38.046 38.487 -0.296 0.000 1.008 41 N HN 0.350 nan 8.380 nan 0.000 0.424 42 I N 0.539 120.873 120.570 -0.393 0.000 2.264 42 I HA -0.255 3.912 4.170 -0.005 0.000 0.248 42 I C 1.360 177.120 176.117 -0.594 0.000 1.111 42 I CA 1.208 62.208 61.300 -0.500 0.000 1.382 42 I CB -0.284 37.358 38.000 -0.596 0.000 1.060 42 I HN 0.263 nan 8.210 nan 0.000 0.418 43 H N -1.044 117.899 119.070 -0.212 0.000 2.526 43 H HA 0.174 4.727 4.556 -0.005 0.000 0.274 43 H C 1.365 176.602 175.328 -0.151 0.000 0.999 43 H CA 0.327 56.270 56.048 -0.175 0.000 1.157 43 H CB 0.317 29.954 29.762 -0.209 0.000 1.407 43 H HN 0.381 nan 8.280 nan 0.000 0.568 44 C N -0.236 118.993 119.300 -0.118 0.000 3.104 44 C HA 0.320 4.777 4.460 -0.005 0.000 0.284 44 C C 1.836 176.762 174.990 -0.108 0.000 1.326 44 C CA 0.448 59.405 59.018 -0.102 0.000 1.725 44 C CB -0.250 27.423 27.740 -0.111 0.000 2.156 44 C HN 0.792 nan 8.230 nan 0.000 0.638 45 G N 1.639 110.358 108.800 -0.136 0.000 2.159 45 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.256 45 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.256 45 G C -0.456 174.370 174.900 -0.124 0.000 0.977 45 G CA 0.433 45.460 45.100 -0.121 0.000 0.652 45 G HN 0.493 nan 8.290 nan 0.000 0.531 46 D N 0.059 120.370 120.400 -0.149 0.000 2.385 46 D HA 0.746 5.383 4.640 -0.005 0.000 0.254 46 D C 0.885 177.078 176.300 -0.177 0.000 1.053 46 D CA 0.439 54.353 54.000 -0.143 0.000 0.992 46 D CB 1.444 42.163 40.800 -0.136 0.000 1.145 46 D HN 0.503 nan 8.370 nan 0.000 0.523 50 L N 1.025 122.318 121.223 0.115 0.000 2.463 50 L HA 0.328 4.665 4.340 -0.005 0.000 0.219 50 L C 1.022 178.008 176.870 0.194 0.000 1.088 50 L CA 0.946 55.889 54.840 0.172 0.000 0.849 50 L CB 0.251 42.398 42.059 0.148 0.000 1.012 50 L HN 0.523 nan 8.230 nan 0.000 0.468 51 G N -0.725 108.138 108.800 0.106 0.000 2.483 51 G HA2 0.256 4.213 3.960 -0.005 0.000 0.248 51 G HA3 0.256 4.213 3.960 -0.005 0.000 0.248 51 G C 0.631 175.500 174.900 -0.052 0.000 1.248 51 G CA -0.306 44.836 45.100 0.068 0.000 0.838 51 G HN 0.170 nan 8.290 nan 0.000 0.566 52 L N 1.072 122.187 121.223 -0.180 0.000 2.093 52 L HA -0.017 4.320 4.340 -0.005 0.000 0.208 52 L C 2.586 179.309 176.870 -0.244 0.000 1.085 52 L CA 2.103 56.708 54.840 -0.392 0.000 0.755 52 L CB -0.553 41.202 42.059 -0.508 0.000 0.904 52 L HN 0.861 nan 8.230 nan 0.000 0.435 53 E N -0.702 119.389 120.200 -0.181 0.000 2.058 53 E HA -0.265 4.082 4.350 -0.005 0.000 0.194 53 E C 2.056 178.624 176.600 -0.054 0.000 0.997 53 E CA 1.364 57.678 56.400 -0.143 0.000 0.801 53 E CB -0.125 29.507 29.700 -0.114 0.000 0.746 53 E HN 0.574 nan 8.360 nan 0.000 0.450 54 A N 0.711 123.503 122.820 -0.047 0.000 1.930 54 A HA -0.102 4.215 4.320 -0.005 0.000 0.217 54 A C 2.143 179.715 177.584 -0.020 0.000 1.175 54 A CA 1.104 53.126 52.037 -0.025 0.000 0.627 54 A CB -0.483 18.502 19.000 -0.025 0.000 0.815 54 A HN 0.317 nan 8.150 nan 0.000 0.443 55 I N -1.899 118.652 120.570 -0.032 0.000 2.202 55 I HA -0.213 3.954 4.170 -0.005 0.000 0.242 55 I C 2.341 178.450 176.117 -0.014 0.000 1.091 55 I CA 1.543 62.827 61.300 -0.026 0.000 1.368 55 I CB -0.382 37.595 38.000 -0.039 0.000 1.058 55 I HN 0.441 nan 8.210 nan 0.000 0.410 56 F N 1.961 121.805 119.950 -0.176 0.000 2.095 56 F HA -0.339 4.185 4.527 -0.005 0.000 0.298 56 F C 2.149 177.891 175.800 -0.098 0.000 1.104 56 F CA 2.340 60.235 58.000 -0.175 0.000 1.232 56 F CB -0.262 38.535 39.000 -0.338 0.000 0.987 56 F HN 0.105 nan 8.300 nan 0.000 0.475 57 D N -0.642 119.841 120.400 0.138 0.000 2.092 57 D HA -0.232 4.405 4.640 -0.005 0.000 0.193 57 D C 2.165 178.435 176.300 -0.050 0.000 0.994 57 D CA 1.853 55.888 54.000 0.058 0.000 0.828 57 D CB -0.136 40.696 40.800 0.053 0.000 0.963 57 D HN 0.458 nan 8.370 nan 0.000 0.450 58 Q N -0.493 119.276 119.800 -0.051 0.000 2.050 58 Q HA -0.123 4.214 4.340 -0.005 0.000 0.202 58 Q C 2.378 178.328 176.000 -0.084 0.000 0.980 58 Q CA 1.395 57.159 55.803 -0.066 0.000 0.840 58 Q CB 0.039 28.738 28.738 -0.064 0.000 0.898 58 Q HN 0.241 nan 8.270 nan 0.000 0.424 59 V N -0.343 119.512 119.914 -0.099 0.000 2.302 59 V HA -0.174 3.943 4.120 -0.005 0.000 0.243 59 V C 2.116 178.114 176.094 -0.160 0.000 1.036 59 V CA 1.298 63.541 62.300 -0.095 0.000 1.020 59 V CB -0.310 31.485 31.823 -0.046 0.000 0.657 59 V HN 0.164 nan 8.190 nan 0.000 0.453 60 V N -0.097 119.628 119.914 -0.315 0.000 2.346 60 V HA -0.091 4.026 4.120 -0.005 0.000 0.244 60 V C 2.604 178.553 176.094 -0.243 0.000 1.037 60 V CA 1.597 63.650 62.300 -0.411 0.000 1.029 60 V CB -0.656 30.584 31.823 -0.971 0.000 0.663 60 V HN 0.407 nan 8.190 nan 0.000 0.454 61 R N 0.360 120.746 120.500 -0.190 0.000 2.112 61 R HA 0.122 4.459 4.340 -0.005 0.000 0.216 61 R C 1.944 178.208 176.300 -0.061 0.000 1.080 61 R CA 0.606 56.658 56.100 -0.080 0.000 0.996 61 R CB -0.387 29.900 30.300 -0.022 0.000 0.902 61 R HN 0.386 nan 8.270 nan 0.000 0.449 62 R N 0.633 121.093 120.500 -0.068 0.000 2.362 62 R HA 0.189 4.526 4.340 -0.005 0.000 0.227 62 R C -0.159 176.109 176.300 -0.053 0.000 0.905 62 R CA -0.233 55.835 56.100 -0.054 0.000 1.067 62 R CB -0.688 29.581 30.300 -0.052 0.000 1.078 62 R HN 0.270 nan 8.270 nan 0.000 0.516 63 N N 1.076 119.739 118.700 -0.061 0.000 2.735 63 N HA -0.171 4.565 4.740 -0.005 0.000 0.248 63 N C -0.457 175.033 175.510 -0.034 0.000 1.083 63 N CA 0.566 53.587 53.050 -0.047 0.000 0.703 63 N CB -0.331 38.136 38.487 -0.034 0.000 1.005 63 N HN 0.075 nan 8.380 nan 0.000 0.550 64 R N -0.061 120.412 120.500 -0.045 0.000 2.608 64 R HA 0.697 5.034 4.340 -0.005 0.000 0.255 64 R C 1.158 177.448 176.300 -0.016 0.000 1.086 64 R CA -0.001 56.073 56.100 -0.043 0.000 1.125 64 R CB 0.489 30.748 30.300 -0.069 0.000 1.193 64 R HN 0.176 nan 8.270 nan 0.000 0.553 65 G N -1.602 107.191 108.800 -0.011 0.000 3.008 65 G HA2 0.668 4.625 3.960 -0.005 0.000 0.181 65 G HA3 0.668 4.625 3.960 -0.005 0.000 0.181 65 G C -0.662 174.244 174.900 0.010 0.000 1.309 65 G CA -0.136 44.986 45.100 0.038 0.000 1.009 65 G HN 0.660 nan 8.290 nan 0.000 0.584 66 G N -2.277 106.566 108.800 0.072 0.000 2.430 66 G HA2 0.474 4.431 3.960 -0.005 0.000 0.300 66 G HA3 0.474 4.431 3.960 -0.005 0.000 0.300 66 G C -1.131 173.922 174.900 0.254 0.000 1.330 66 G CA -0.117 45.012 45.100 0.049 0.000 0.813 66 G HN 1.023 nan 8.290 nan 0.000 0.487 67 W N -0.728 120.598 121.300 0.043 0.000 2.030 67 W HA 0.496 5.152 4.660 -0.005 0.000 0.412 67 W C 1.722 178.385 176.519 0.239 0.000 1.715 67 W CA -0.933 56.534 57.345 0.204 0.000 1.895 67 W CB -0.751 28.691 29.460 -0.030 0.000 1.381 67 W HN 1.006 nan 8.180 nan 0.000 0.717 68 C N 0.096 119.614 119.300 0.362 0.000 2.425 68 C HA -0.127 4.330 4.460 -0.005 0.000 0.277 68 C C 2.369 177.236 174.990 -0.206 0.000 1.280 68 C CA 1.146 60.152 59.018 -0.020 0.000 1.744 68 C CB -1.524 25.991 27.740 -0.374 0.000 1.989 68 C HN 0.640 nan 8.230 nan 0.000 0.491 69 L N 0.561 121.553 121.223 -0.385 0.000 2.265 69 L HA -0.141 4.196 4.340 -0.005 0.000 0.215 69 L C 2.913 179.778 176.870 -0.009 0.000 1.117 69 L CA 1.565 56.185 54.840 -0.368 0.000 0.782 69 L CB -0.724 41.039 42.059 -0.494 0.000 0.914 69 L HN 0.561 nan 8.230 nan 0.000 0.441 70 Q N -0.553 119.377 119.800 0.218 0.000 2.252 70 Q HA -0.074 4.263 4.340 -0.005 0.000 0.195 70 Q C 2.364 178.475 176.000 0.184 0.000 0.974 70 Q CA 1.131 57.077 55.803 0.238 0.000 0.846 70 Q CB -0.076 28.815 28.738 0.254 0.000 0.943 70 Q HN 0.443 nan 8.270 nan 0.000 0.516 71 V N -0.189 119.843 119.914 0.198 0.000 2.490 71 V HA -0.153 3.964 4.120 -0.005 0.000 0.250 71 V C 1.348 177.527 176.094 0.141 0.000 1.061 71 V CA 1.767 64.176 62.300 0.182 0.000 1.064 71 V CB -0.511 31.448 31.823 0.227 0.000 0.670 71 V HN 0.243 nan 8.190 nan 0.000 0.461 72 N N -0.323 118.420 118.700 0.071 0.000 2.416 72 N HA -0.045 4.692 4.740 -0.005 0.000 0.177 72 N C 1.760 177.328 175.510 0.097 0.000 1.036 72 N CA 1.497 54.561 53.050 0.023 0.000 0.901 72 N CB -0.543 37.869 38.487 -0.124 0.000 0.976 72 N HN 0.826 nan 8.380 nan 0.000 0.444 73 H N -0.101 118.953 119.070 -0.026 0.000 2.326 73 H HA -0.042 4.511 4.556 -0.005 0.000 0.301 73 H C 1.973 177.398 175.328 0.162 0.000 1.081 73 H CA 0.805 56.864 56.048 0.018 0.000 1.334 73 H CB 0.198 29.944 29.762 -0.027 0.000 1.385 73 H HN -0.000 nan 8.280 nan 0.000 0.504 74 L N 0.606 121.960 121.223 0.218 0.000 2.017 74 L HA -0.139 4.198 4.340 -0.005 0.000 0.208 74 L C 2.339 179.333 176.870 0.207 0.000 1.073 74 L CA 1.237 56.196 54.840 0.198 0.000 0.745 74 L CB -0.778 41.389 42.059 0.181 0.000 0.894 74 L HN 0.337 nan 8.230 nan 0.000 0.432 75 L N -1.350 119.972 121.223 0.166 0.000 2.046 75 L HA -0.252 4.085 4.340 -0.005 0.000 0.208 75 L C 2.400 179.296 176.870 0.044 0.000 1.077 75 L CA 2.013 56.898 54.840 0.075 0.000 0.747 75 L CB -1.091 41.021 42.059 0.088 0.000 0.896 75 L HN 0.489 nan 8.230 nan 0.000 0.432 76 Y N -1.130 119.187 120.300 0.029 0.000 2.081 76 Y HA -0.362 4.185 4.550 -0.005 0.000 0.280 76 Y C 2.381 178.308 175.900 0.044 0.000 1.163 76 Y CA 2.434 60.551 58.100 0.029 0.000 1.135 76 Y CB -0.832 37.666 38.460 0.063 0.000 0.970 76 Y HN 0.455 nan 8.280 nan 0.000 0.498 77 W N 1.013 122.360 121.300 0.078 0.000 2.335 77 W HA -0.230 4.427 4.660 -0.005 0.000 0.311 77 W C 2.352 178.750 176.519 -0.201 0.000 1.213 77 W CA 2.755 60.076 57.345 -0.040 0.000 1.274 77 W CB -0.828 28.632 29.460 -0.001 0.000 1.148 77 W HN 0.153 nan 8.180 nan 0.000 0.498 78 A N 0.587 123.107 122.820 -0.501 0.000 1.873 78 A HA -0.161 4.156 4.320 -0.005 0.000 0.215 78 A C 2.164 179.386 177.584 -0.603 0.000 1.186 78 A CA 1.881 53.356 52.037 -0.936 0.000 0.616 78 A CB -1.142 17.178 19.000 -1.133 0.000 0.823 78 A HN 0.408 nan 8.150 nan 0.000 0.442 79 L N -0.633 120.363 121.223 -0.378 0.000 2.046 79 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 79 L C 2.808 179.574 176.870 -0.174 0.000 1.077 79 L CA 1.829 56.559 54.840 -0.183 0.000 0.747 79 L CB -0.976 40.951 42.059 -0.221 0.000 0.896 79 L HN 0.372 nan 8.230 nan 0.000 0.432 80 T N -1.326 112.991 114.554 -0.395 0.000 2.708 80 T HA -0.172 4.175 4.350 -0.005 0.000 0.266 80 T C 1.894 176.387 174.700 -0.344 0.000 1.037 80 T CA 1.876 63.745 62.100 -0.385 0.000 1.146 80 T CB -0.318 68.223 68.868 -0.544 0.000 0.865 80 T HN 0.336 nan 8.240 nan 0.000 0.435 81 T N 2.220 116.465 114.554 -0.515 0.000 2.720 81 T HA -0.007 4.340 4.350 -0.005 0.000 0.268 81 T C 1.951 176.451 174.700 -0.332 0.000 1.037 81 T CA 0.981 62.787 62.100 -0.491 0.000 1.144 81 T CB -0.456 67.889 68.868 -0.872 0.000 0.864 81 T HN 0.331 nan 8.240 nan 0.000 0.444 82 I N 0.322 120.707 120.570 -0.309 0.000 2.454 82 I HA -0.019 4.148 4.170 -0.005 0.000 0.254 82 I C 2.022 177.981 176.117 -0.263 0.000 1.156 82 I CA 1.222 62.391 61.300 -0.218 0.000 1.433 82 I CB -0.193 37.733 38.000 -0.123 0.000 1.082 82 I HN 0.530 nan 8.210 nan 0.000 0.432 83 G N -0.440 108.206 108.800 -0.257 0.000 2.234 83 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.153 83 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.153 83 G C 0.086 174.816 174.900 -0.284 0.000 1.013 83 G CA -0.778 44.160 45.100 -0.270 0.000 0.712 83 G HN 0.082 nan 8.290 nan 0.000 0.491 84 F N 1.215 121.067 119.950 -0.163 0.000 2.450 84 F HA 0.551 5.075 4.527 -0.005 0.000 0.339 84 F C 0.946 176.668 175.800 -0.131 0.000 1.146 84 F CA -0.303 57.616 58.000 -0.134 0.000 1.267 84 F CB 0.964 39.876 39.000 -0.148 0.000 1.178 84 F HN 0.038 nan 8.300 nan 0.000 0.585 85 E N 1.855 122.132 120.200 0.129 0.000 2.052 85 E HA 0.227 4.574 4.350 -0.005 0.000 0.283 85 E C -0.662 175.970 176.600 0.054 0.000 1.071 85 E CA -0.305 56.128 56.400 0.056 0.000 0.851 85 E CB 0.150 29.882 29.700 0.053 0.000 1.066 85 E HN 0.570 nan 8.360 nan 0.000 0.396 86 T N 1.205 115.766 114.554 0.011 0.000 2.887 86 T HA 0.793 5.139 4.350 -0.005 0.000 0.288 86 T C 0.023 174.830 174.700 0.179 0.000 1.021 86 T CA -0.763 61.352 62.100 0.025 0.000 1.000 86 T CB 1.870 70.608 68.868 -0.217 0.000 1.034 86 T HN 0.242 nan 8.240 nan 0.000 0.467 90 G N -0.418 108.458 108.800 0.127 0.000 2.448 90 G HA2 0.805 4.762 3.960 -0.005 0.000 0.324 90 G HA3 0.805 4.762 3.960 -0.005 0.000 0.324 90 G C -0.766 174.135 174.900 0.002 0.000 1.203 90 G CA -0.137 45.039 45.100 0.126 0.000 0.954 90 G HN 0.874 nan 8.290 nan 0.000 0.480 91 G N -0.947 107.771 108.800 -0.136 0.000 2.725 91 G HA2 0.620 4.576 3.960 -0.005 0.000 0.288 91 G HA3 0.620 4.576 3.960 -0.005 0.000 0.288 91 G C -2.083 172.590 174.900 -0.378 0.000 1.399 91 G CA -0.754 44.266 45.100 -0.133 0.000 0.859 91 G HN 0.492 nan 8.290 nan 0.000 0.479 92 Y N -0.473 119.977 120.300 0.251 0.000 2.338 92 Y HA 0.503 5.050 4.550 -0.005 0.000 0.333 92 Y C 0.084 176.247 175.900 0.439 0.000 0.968 92 Y CA -0.878 57.399 58.100 0.295 0.000 1.123 92 Y CB 2.470 41.081 38.460 0.251 0.000 1.165 92 Y HN 0.304 nan 8.280 nan 0.000 0.452 93 V N 3.791 124.002 119.914 0.494 0.000 2.509 93 V HA 0.106 4.223 4.120 -0.005 0.000 0.284 93 V C -0.401 175.949 176.094 0.427 0.000 1.047 93 V CA -0.930 61.648 62.300 0.463 0.000 0.952 93 V CB 0.741 32.758 31.823 0.323 0.000 0.988 93 V HN 0.654 nan 8.190 nan 0.000 0.469 94 Y N 3.445 123.893 120.300 0.246 0.000 2.425 94 Y HA 0.345 4.892 4.550 -0.005 0.000 0.331 94 Y C 0.694 176.592 175.900 -0.004 0.000 1.157 94 Y CA 0.541 58.581 58.100 -0.100 0.000 1.372 94 Y CB 1.164 39.459 38.460 -0.274 0.000 1.253 94 Y HN 0.649 nan 8.280 nan 0.000 0.536 95 S N 3.786 119.008 115.700 -0.796 0.000 2.552 95 S HA 0.268 4.735 4.470 -0.005 0.000 0.314 95 S C 0.592 174.545 174.600 -1.078 0.000 1.099 95 S CA -0.429 57.380 58.200 -0.652 0.000 1.070 95 S CB 1.182 64.147 63.200 -0.391 0.000 0.998 95 S HN 0.910 nan 8.310 nan 0.000 0.474 96 T N 6.120 120.010 114.554 -1.106 0.000 2.652 96 T HA -0.034 4.313 4.350 -0.005 0.000 0.267 96 T C -1.000 173.383 174.700 -0.529 0.000 1.039 96 T CA 1.681 63.405 62.100 -0.627 0.000 1.153 96 T CB -1.089 67.516 68.868 -0.438 0.000 0.863 96 T HN 0.602 nan 8.240 nan 0.000 0.428 97 P HA 0.013 nan 4.420 nan 0.000 0.216 97 P C 1.268 178.415 177.300 -0.255 0.000 1.150 97 P CA 1.216 64.121 63.100 -0.324 0.000 0.837 97 P CB -0.229 31.318 31.700 -0.256 0.000 0.786 98 A N -0.750 121.873 122.820 -0.329 0.000 2.067 98 A HA 0.004 4.321 4.320 -0.005 0.000 0.217 98 A C 1.128 178.563 177.584 -0.249 0.000 1.156 98 A CA 0.851 52.741 52.037 -0.245 0.000 0.683 98 A CB -0.730 18.127 19.000 -0.238 0.000 0.808 98 A HN 0.044 nan 8.150 nan 0.000 0.455 99 K N -0.919 119.273 120.400 -0.347 0.000 3.069 99 K HA -0.177 4.140 4.320 -0.005 0.000 0.267 99 K C -0.164 176.314 176.600 -0.204 0.000 1.082 99 K CA 1.739 57.900 56.287 -0.210 0.000 0.782 99 K CB -2.859 29.607 32.500 -0.057 0.000 1.230 99 K HN 1.234 nan 8.250 nan 0.000 0.488 100 K N -2.738 117.344 120.400 -0.530 0.000 2.617 100 K HA 0.548 4.865 4.320 -0.005 0.000 0.293 100 K C -0.890 175.416 176.600 -0.490 0.000 1.034 100 K CA -1.289 54.820 56.287 -0.296 0.000 0.884 100 K CB 0.865 33.325 32.500 -0.067 0.000 1.541 100 K HN -0.049 nan 8.250 nan 0.000 0.409 101 Y N 1.319 121.662 120.300 0.071 0.000 2.301 101 Y HA 0.185 4.732 4.550 -0.005 0.000 0.328 101 Y C 0.816 176.790 175.900 0.123 0.000 1.242 101 Y CA -0.030 58.167 58.100 0.162 0.000 1.323 101 Y CB 1.308 39.925 38.460 0.260 0.000 1.266 101 Y HN 0.676 nan 8.280 nan 0.000 0.527 102 S N -0.363 115.548 115.700 0.353 0.000 2.558 102 S HA -0.064 4.403 4.470 -0.005 0.000 0.291 102 S C 0.972 175.763 174.600 0.317 0.000 1.306 102 S CA -0.095 58.281 58.200 0.294 0.000 1.056 102 S CB 0.735 64.127 63.200 0.322 0.000 0.836 102 S HN 0.795 nan 8.310 nan 0.000 0.504 103 T N 2.892 117.578 114.554 0.221 0.000 2.746 103 T HA 0.097 4.444 4.350 -0.005 0.000 0.267 103 T C 1.157 176.023 174.700 0.278 0.000 1.039 103 T CA 1.460 63.671 62.100 0.185 0.000 1.142 103 T CB -0.728 68.213 68.868 0.121 0.000 0.866 103 T HN 0.895 nan 8.240 nan 0.000 0.444 107 H N 2.462 121.473 119.070 -0.098 0.000 2.489 107 H HA 0.766 5.319 4.556 -0.005 0.000 0.343 107 H C -1.212 173.974 175.328 -0.237 0.000 1.086 107 H CA -0.576 55.351 56.048 -0.201 0.000 1.198 107 H CB 2.060 31.636 29.762 -0.311 0.000 1.490 107 H HN 0.273 nan 8.280 nan 0.000 0.504 108 L N 7.132 127.883 121.223 -0.787 0.000 2.272 108 L HA 0.488 4.825 4.340 -0.005 0.000 0.289 108 L C -1.521 174.961 176.870 -0.647 0.000 1.032 108 L CA -0.389 53.974 54.840 -0.795 0.000 0.810 108 L CB 0.304 41.700 42.059 -1.106 0.000 1.205 108 L HN 0.686 nan 8.230 nan 0.000 0.422 109 L N 2.912 123.895 121.223 -0.401 0.000 2.277 109 L HA 0.792 5.129 4.340 -0.005 0.000 0.254 109 L C -1.570 175.167 176.870 -0.222 0.000 1.044 109 L CA -1.067 53.596 54.840 -0.295 0.000 0.842 109 L CB 1.898 43.772 42.059 -0.308 0.000 1.422 109 L HN 0.496 nan 8.230 nan 0.000 0.422 110 L N 0.646 121.773 121.223 -0.161 0.000 2.341 110 L HA 0.613 4.950 4.340 -0.005 0.000 0.267 110 L C -0.709 176.106 176.870 -0.092 0.000 1.009 110 L CA -0.498 54.298 54.840 -0.074 0.000 0.819 110 L CB 1.898 43.959 42.059 0.003 0.000 1.323 110 L HN 0.721 nan 8.230 nan 0.000 0.425 111 Q N 1.412 121.191 119.800 -0.036 0.000 2.282 111 Q HA 0.646 4.983 4.340 -0.005 0.000 0.260 111 Q C -1.755 174.253 176.000 0.012 0.000 0.964 111 Q CA -0.619 55.168 55.803 -0.027 0.000 0.880 111 Q CB 2.314 31.038 28.738 -0.024 0.000 1.286 111 Q HN 0.507 nan 8.270 nan 0.000 0.445 112 V N 3.064 122.995 119.914 0.028 0.000 2.531 112 V HA 0.413 4.530 4.120 -0.005 0.000 0.301 112 V C -0.547 175.631 176.094 0.140 0.000 1.034 112 V CA -0.705 61.626 62.300 0.051 0.000 0.865 112 V CB 1.992 33.781 31.823 -0.057 0.000 0.995 112 V HN 0.848 nan 8.190 nan 0.000 0.424 113 T N 6.357 120.986 114.554 0.124 0.000 2.758 113 T HA 0.673 5.020 4.350 -0.005 0.000 0.285 113 T C -0.298 174.503 174.700 0.168 0.000 0.981 113 T CA -0.069 62.104 62.100 0.123 0.000 0.965 113 T CB 0.643 69.549 68.868 0.062 0.000 0.927 113 T HN 0.425 nan 8.240 nan 0.000 0.448 114 I N 2.831 123.528 120.570 0.212 0.000 2.411 114 I HA 0.230 4.397 4.170 -0.005 0.000 0.284 114 I C 0.037 176.239 176.117 0.143 0.000 1.012 114 I CA -0.716 60.708 61.300 0.208 0.000 1.119 114 I CB 1.510 39.679 38.000 0.281 0.000 1.261 114 I HN 0.602 nan 8.210 nan 0.000 0.448 115 D N 5.689 126.143 120.400 0.089 0.000 2.755 115 D HA -0.213 4.424 4.640 -0.005 0.000 0.227 115 D C 1.105 177.437 176.300 0.053 0.000 1.211 115 D CA 1.773 55.809 54.000 0.060 0.000 0.663 115 D CB -0.564 40.271 40.800 0.058 0.000 0.983 115 D HN 1.090 nan 8.370 nan 0.000 0.407 116 G N 0.081 108.905 108.800 0.040 0.000 2.195 116 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.246 116 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.246 116 G C 0.445 175.342 174.900 -0.006 0.000 0.984 116 G CA 0.276 45.388 45.100 0.020 0.000 0.633 116 G HN 0.651 nan 8.290 nan 0.000 0.525 117 R N 0.261 120.756 120.500 -0.010 0.000 2.664 117 R HA 0.565 4.902 4.340 -0.005 0.000 0.286 117 R C -0.830 175.332 176.300 -0.229 0.000 0.967 117 R CA -0.850 55.162 56.100 -0.147 0.000 0.933 117 R CB 0.972 31.166 30.300 -0.177 0.000 1.146 117 R HN 0.152 nan 8.270 nan 0.000 0.468 118 N N 1.920 120.382 118.700 -0.396 0.000 2.321 118 N HA 0.344 5.081 4.740 -0.005 0.000 0.299 118 N C -1.307 173.867 175.510 -0.560 0.000 1.048 118 N CA -0.304 52.562 53.050 -0.306 0.000 0.836 118 N CB 1.745 40.121 38.487 -0.185 0.000 1.269 118 N HN 0.392 nan 8.380 nan 0.000 0.486 119 Y N 0.249 120.503 120.300 -0.076 0.000 2.570 119 Y HA 0.530 5.077 4.550 -0.005 0.000 0.345 119 Y C 0.602 176.424 175.900 -0.130 0.000 1.014 119 Y CA -1.210 56.832 58.100 -0.097 0.000 1.063 119 Y CB 1.564 39.972 38.460 -0.087 0.000 1.272 119 Y HN 0.361 nan 8.280 nan 0.000 0.477 120 I N -0.401 120.184 120.570 0.026 0.000 2.498 120 I HA 0.862 5.029 4.170 -0.005 0.000 0.301 120 I C -1.238 174.846 176.117 -0.056 0.000 0.984 120 I CA -0.971 60.286 61.300 -0.072 0.000 1.204 120 I CB 1.590 39.479 38.000 -0.186 0.000 1.362 120 I HN 0.262 nan 8.210 nan 0.000 0.471 121 V N 3.610 123.470 119.914 -0.091 0.000 2.686 121 V HA 0.505 4.622 4.120 -0.005 0.000 0.306 121 V C -1.333 174.717 176.094 -0.073 0.000 1.065 121 V CA -0.193 62.052 62.300 -0.092 0.000 0.894 121 V CB 1.852 33.601 31.823 -0.124 0.000 1.004 121 V HN 0.909 nan 8.190 nan 0.000 0.424 122 D N 3.369 123.746 120.400 -0.039 0.000 2.891 122 D HA 0.633 5.270 4.640 -0.005 0.000 0.224 122 D C -0.029 176.292 176.300 0.034 0.000 1.321 122 D CA 0.029 54.035 54.000 0.010 0.000 0.929 122 D CB 2.202 43.060 40.800 0.098 0.000 1.551 122 D HN 0.618 nan 8.370 nan 0.000 0.574 123 A N 2.465 125.309 122.820 0.040 0.000 2.465 123 A HA 0.555 4.871 4.320 -0.005 0.000 0.255 123 A C 1.083 178.721 177.584 0.090 0.000 1.274 123 A CA 0.273 52.353 52.037 0.072 0.000 0.920 123 A CB 0.308 19.360 19.000 0.087 0.000 1.033 123 A HN 0.508 nan 8.150 nan 0.000 0.516 124 G N -1.249 107.578 108.800 0.045 0.000 4.100 124 G HA2 0.353 4.310 3.960 -0.005 0.000 0.294 124 G HA3 0.353 4.310 3.960 -0.005 0.000 0.294 124 G C 0.601 175.337 174.900 -0.273 0.000 1.040 124 G CA 0.708 45.795 45.100 -0.022 0.000 0.829 124 G HN 0.246 nan 8.290 nan 0.000 0.505 125 S N -0.153 115.437 115.700 -0.183 0.000 2.427 125 S HA 0.458 4.925 4.470 -0.005 0.000 0.224 125 S C 1.560 175.887 174.600 -0.455 0.000 1.047 125 S CA 0.731 58.792 58.200 -0.232 0.000 0.953 125 S CB 0.134 63.394 63.200 0.101 0.000 0.824 125 S HN 1.393 nan 8.310 nan 0.000 0.502 126 G N 1.564 110.272 108.800 -0.152 0.000 2.796 126 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.226 126 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.226 126 G C -0.093 174.956 174.900 0.248 0.000 1.381 126 G CA -0.136 45.046 45.100 0.137 0.000 0.867 126 G HN 0.517 nan 8.290 nan 0.000 0.552 127 R N -2.303 118.378 120.500 0.301 0.000 3.794 127 R HA -0.215 4.122 4.340 -0.005 0.000 0.485 127 R C 2.079 178.443 176.300 0.107 0.000 0.241 127 R CA 2.934 59.151 56.100 0.194 0.000 1.522 127 R CB -1.798 28.610 30.300 0.180 0.000 0.988 127 R HN 2.108 nan 8.270 nan 0.000 0.570 128 S N -0.648 114.940 115.700 -0.185 0.000 2.622 128 S HA 0.231 4.698 4.470 -0.005 0.000 0.236 128 S C 0.385 174.630 174.600 -0.592 0.000 0.956 128 S CA -0.058 57.998 58.200 -0.239 0.000 0.971 128 S CB 0.034 63.076 63.200 -0.263 0.000 0.782 128 S HN 0.474 nan 8.310 nan 0.000 0.468 129 Y N 0.585 120.956 120.300 0.118 0.000 2.507 129 Y HA 0.473 5.020 4.550 -0.005 0.000 0.254 129 Y C 1.110 177.141 175.900 0.217 0.000 1.171 129 Y CA -0.781 57.390 58.100 0.119 0.000 1.238 129 Y CB -0.061 38.407 38.460 0.013 0.000 1.148 129 Y HN 0.315 nan 8.280 nan 0.000 0.525 133 Q N 0.092 119.989 119.800 0.162 0.000 2.416 133 Q HA 0.498 4.835 4.340 -0.005 0.000 0.281 133 Q C -2.599 173.380 176.000 -0.035 0.000 1.067 133 Q CA -2.063 53.769 55.803 0.048 0.000 0.809 133 Q CB 2.523 31.299 28.738 0.063 0.000 1.418 133 Q HN -0.429 nan 8.270 nan 0.000 0.411 134 P HA -0.007 nan 4.420 nan 0.000 0.266 134 P C -1.049 176.265 177.300 0.022 0.000 1.195 134 P CA 0.291 63.327 63.100 -0.107 0.000 0.768 134 P CB 0.447 31.958 31.700 -0.315 0.000 0.838 135 L N 2.185 123.446 121.223 0.063 0.000 2.282 135 L HA 0.328 4.665 4.340 -0.005 0.000 0.288 135 L C 0.940 177.922 176.870 0.187 0.000 1.033 135 L CA -0.592 54.309 54.840 0.103 0.000 0.807 135 L CB 0.967 43.019 42.059 -0.013 0.000 1.209 135 L HN 0.385 nan 8.230 nan 0.000 0.423 136 E N 2.845 123.148 120.200 0.172 0.000 2.354 136 E HA 0.171 4.517 4.350 -0.005 0.000 0.269 136 E C -0.591 175.956 176.600 -0.088 0.000 1.036 136 E CA -0.519 55.837 56.400 -0.073 0.000 0.876 136 E CB 0.933 30.567 29.700 -0.109 0.000 1.009 136 E HN 0.479 nan 8.360 nan 0.000 0.416 137 L N 6.645 127.734 121.223 -0.222 0.000 2.384 137 L HA 0.229 4.566 4.340 -0.005 0.000 0.258 137 L C -0.586 176.285 176.870 0.001 0.000 1.266 137 L CA 0.234 54.894 54.840 -0.299 0.000 1.162 137 L CB -0.292 41.437 42.059 -0.551 0.000 1.375 137 L HN 0.406 nan 8.230 nan 0.000 0.420 138 I N 0.636 121.315 120.570 0.182 0.000 2.468 138 I HA 0.135 4.302 4.170 -0.005 0.000 0.284 138 I C 0.232 176.546 176.117 0.328 0.000 1.038 138 I CA -0.282 61.164 61.300 0.244 0.000 1.083 138 I CB 1.994 40.066 38.000 0.120 0.000 1.223 138 I HN 0.192 nan 8.210 nan 0.000 0.443 139 S N 4.292 120.192 115.700 0.334 0.000 2.516 139 S HA 0.380 4.847 4.470 -0.005 0.000 0.282 139 S C 1.216 175.888 174.600 0.120 0.000 1.286 139 S CA 1.087 59.400 58.200 0.188 0.000 1.066 139 S CB 0.333 63.503 63.200 -0.050 0.000 0.884 139 S HN 1.110 nan 8.310 nan 0.000 0.491 140 G N 3.704 112.578 108.800 0.123 0.000 2.199 140 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.254 140 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.254 140 G C 0.081 175.036 174.900 0.091 0.000 0.982 140 G CA 0.506 45.657 45.100 0.084 0.000 0.632 140 G HN 0.827 nan 8.290 nan 0.000 0.529 141 K N 1.313 121.783 120.400 0.116 0.000 2.297 141 K HA 0.375 4.692 4.320 -0.005 0.000 0.286 141 K C -0.608 176.058 176.600 0.110 0.000 1.053 141 K CA -0.588 55.760 56.287 0.101 0.000 0.940 141 K CB 0.299 32.861 32.500 0.103 0.000 1.019 141 K HN 0.064 nan 8.250 nan 0.000 0.475 142 D N 3.888 124.339 120.400 0.085 0.000 2.390 142 D HA 0.041 4.678 4.640 -0.005 0.000 0.249 142 D C -0.464 175.892 176.300 0.093 0.000 1.144 142 D CA 0.503 54.554 54.000 0.085 0.000 0.880 142 D CB 1.052 41.883 40.800 0.051 0.000 1.182 142 D HN 0.436 nan 8.370 nan 0.000 0.451 143 Q N 2.553 122.425 119.800 0.120 0.000 2.674 143 Q HA 0.288 4.625 4.340 -0.005 0.000 0.249 143 Q C -2.433 173.641 176.000 0.122 0.000 1.011 143 Q CA -1.734 54.148 55.803 0.132 0.000 0.734 143 Q CB 2.000 30.841 28.738 0.172 0.000 1.201 143 Q HN 0.132 nan 8.270 nan 0.000 0.498 144 P HA 0.023 nan 4.420 nan 0.000 0.271 144 P C -0.663 176.640 177.300 0.005 0.000 1.220 144 P CA 0.281 63.380 63.100 -0.001 0.000 0.768 144 P CB 0.821 32.511 31.700 -0.017 0.000 0.848 145 Q N 0.852 120.615 119.800 -0.061 0.000 2.605 145 Q HA 0.298 4.635 4.340 -0.005 0.000 0.296 145 Q C 0.946 176.756 176.000 -0.317 0.000 1.056 145 Q CA -1.044 54.702 55.803 -0.094 0.000 0.778 145 Q CB 1.438 30.207 28.738 0.052 0.000 1.497 145 Q HN -0.063 nan 8.270 nan 0.000 0.443 146 V N 1.093 120.748 119.914 -0.432 0.000 2.282 146 V HA -0.215 3.902 4.120 -0.005 0.000 0.249 146 V C -1.143 174.257 176.094 -1.157 0.000 1.057 146 V CA 2.244 64.121 62.300 -0.705 0.000 1.032 146 V CB -1.321 30.010 31.823 -0.820 0.000 0.645 146 V HN 0.684 nan 8.190 nan 0.000 0.447 147 P HA -0.023 nan 4.420 nan 0.000 0.218 147 P C 0.293 176.923 177.300 -1.117 0.000 1.149 147 P CA 1.521 63.408 63.100 -2.022 0.000 0.817 147 P CB -0.126 30.783 31.700 -1.319 0.000 0.785 148 C N -7.061 111.757 119.300 -0.804 0.000 2.986 148 C HA 0.313 4.770 4.460 -0.005 0.000 0.326 148 C C -0.943 173.708 174.990 -0.565 0.000 1.335 148 C CA -1.230 57.403 59.018 -0.643 0.000 1.223 148 C CB 0.262 27.547 27.740 -0.758 0.000 1.354 148 C HN -0.163 nan 8.230 nan 0.000 0.447 149 V N 1.798 121.464 119.914 -0.414 0.000 2.432 149 V HA 0.512 4.629 4.120 -0.005 0.000 0.275 149 V C -0.203 175.697 176.094 -0.323 0.000 1.043 149 V CA 0.394 62.541 62.300 -0.256 0.000 0.925 149 V CB 0.536 32.291 31.823 -0.113 0.000 0.985 149 V HN 0.613 nan 8.190 nan 0.000 0.466 150 F N 3.998 123.930 119.950 -0.030 0.000 2.403 150 F HA 0.729 5.254 4.527 -0.004 0.000 0.326 150 F C 0.499 176.330 175.800 0.052 0.000 1.081 150 F CA -0.584 57.417 58.000 0.001 0.000 1.041 150 F CB 1.257 40.258 39.000 0.000 0.000 1.234 150 F HN 0.321 nan 8.300 nan 0.000 0.503 151 R N 2.311 122.993 120.500 0.304 0.000 2.522 151 R HA 0.554 4.891 4.340 -0.005 0.000 0.283 151 R C -2.180 174.287 176.300 0.277 0.000 1.074 151 R CA -0.613 55.635 56.100 0.245 0.000 0.925 151 R CB 1.365 31.785 30.300 0.200 0.000 1.205 151 R HN 0.736 nan 8.270 nan 0.000 0.436 152 L N 3.096 124.498 121.223 0.298 0.000 2.295 152 L HA 0.538 4.875 4.340 -0.005 0.000 0.285 152 L C -0.408 176.693 176.870 0.385 0.000 1.035 152 L CA -0.444 54.639 54.840 0.404 0.000 0.806 152 L CB 2.245 44.594 42.059 0.482 0.000 1.214 152 L HN 0.659 nan 8.230 nan 0.000 0.426 153 T N 1.822 116.581 114.554 0.341 0.000 2.861 153 T HA 0.292 4.638 4.350 -0.005 0.000 0.287 153 T C -0.768 173.888 174.700 -0.072 0.000 1.003 153 T CA -0.604 61.571 62.100 0.126 0.000 0.977 153 T CB 2.214 71.130 68.868 0.082 0.000 0.996 153 T HN 0.395 nan 8.240 nan 0.000 0.448 154 E N 2.274 122.167 120.200 -0.512 0.000 2.191 154 E HA 0.338 4.684 4.350 -0.005 0.000 0.278 154 E C -1.004 175.383 176.600 -0.355 0.000 0.972 154 E CA -0.362 55.507 56.400 -0.886 0.000 0.804 154 E CB 1.326 30.125 29.700 -1.502 0.000 1.110 154 E HN 0.746 nan 8.360 nan 0.000 0.394 155 E N 4.159 124.254 120.200 -0.175 0.000 2.313 155 E HA 0.119 4.466 4.350 -0.005 0.000 0.280 155 E C -0.788 175.833 176.600 0.035 0.000 0.898 155 E CA -0.380 55.987 56.400 -0.056 0.000 0.803 155 E CB 0.505 30.181 29.700 -0.040 0.000 1.286 155 E HN 0.610 nan 8.360 nan 0.000 0.401 156 N N 3.328 122.023 118.700 -0.010 0.000 2.735 156 N HA -0.242 4.495 4.740 -0.005 0.000 0.248 156 N C 0.457 176.012 175.510 0.076 0.000 1.083 156 N CA 2.304 55.380 53.050 0.045 0.000 0.703 156 N CB -1.214 37.322 38.487 0.083 0.000 1.005 156 N HN 0.985 nan 8.380 nan 0.000 0.550 157 G N -2.815 105.959 108.800 -0.044 0.000 2.176 157 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.253 157 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.253 157 G C 0.052 174.766 174.900 -0.310 0.000 0.979 157 G CA 0.259 45.276 45.100 -0.139 0.000 0.641 157 G HN 0.400 nan 8.290 nan 0.000 0.530 158 F N -0.597 119.239 119.950 -0.190 0.000 2.450 158 F HA 0.741 5.265 4.527 -0.005 0.000 0.332 158 F C 0.218 175.700 175.800 -0.530 0.000 1.093 158 F CA -1.047 56.757 58.000 -0.326 0.000 1.003 158 F CB 1.146 39.916 39.000 -0.382 0.000 1.151 158 F HN 0.042 nan 8.300 nan 0.000 0.474 159 W N 2.313 123.253 121.300 -0.600 0.000 2.606 159 W HA 0.568 5.225 4.660 -0.006 0.000 0.332 159 W C -1.426 174.599 176.519 -0.825 0.000 1.052 159 W CA -0.641 56.287 57.345 -0.694 0.000 1.223 159 W CB 1.142 29.871 29.460 -1.218 0.000 1.383 159 W HN 0.275 nan 8.180 nan 0.000 0.524 160 Y N 3.519 123.854 120.300 0.058 0.000 2.329 160 Y HA 0.409 4.956 4.550 -0.005 0.000 0.328 160 Y C -0.489 175.550 175.900 0.231 0.000 0.992 160 Y CA -1.144 57.030 58.100 0.124 0.000 1.151 160 Y CB 1.250 39.754 38.460 0.074 0.000 1.150 160 Y HN 0.097 nan 8.280 nan 0.000 0.450 161 L N 5.092 126.526 121.223 0.351 0.000 2.264 161 L HA 0.557 4.894 4.340 -0.005 0.000 0.289 161 L C -0.943 176.005 176.870 0.131 0.000 1.044 161 L CA 0.065 55.031 54.840 0.210 0.000 0.807 161 L CB 0.201 42.214 42.059 -0.076 0.000 1.192 161 L HN 0.547 nan 8.230 nan 0.000 0.425 162 D N 3.136 123.635 120.400 0.164 0.000 2.493 162 D HA 0.540 5.177 4.640 -0.005 0.000 0.239 162 D C -1.055 175.281 176.300 0.060 0.000 1.049 162 D CA -0.237 53.783 54.000 0.034 0.000 1.008 162 D CB 1.762 42.624 40.800 0.103 0.000 1.398 162 D HN 0.630 nan 8.370 nan 0.000 0.513 163 Q N -0.529 119.195 119.800 -0.127 0.000 2.416 163 Q HA 0.678 5.014 4.340 -0.005 0.000 0.281 163 Q C -1.401 174.509 176.000 -0.151 0.000 1.067 163 Q CA -0.846 54.846 55.803 -0.185 0.000 0.809 163 Q CB 1.880 30.427 28.738 -0.319 0.000 1.418 163 Q HN 0.325 nan 8.270 nan 0.000 0.411 164 I N 1.994 122.490 120.570 -0.123 0.000 2.354 164 I HA 0.440 4.606 4.170 -0.005 0.000 0.286 164 I C -0.213 175.824 176.117 -0.133 0.000 1.007 164 I CA -0.595 60.681 61.300 -0.040 0.000 1.167 164 I CB 1.277 39.283 38.000 0.010 0.000 1.320 164 I HN 0.456 nan 8.210 nan 0.000 0.458 165 R N 5.263 125.708 120.500 -0.091 0.000 2.573 165 R HA 0.599 4.936 4.340 -0.005 0.000 0.272 165 R C -0.145 176.118 176.300 -0.061 0.000 1.009 165 R CA -0.917 55.117 56.100 -0.110 0.000 1.059 165 R CB 1.267 31.522 30.300 -0.075 0.000 1.112 165 R HN 0.508 nan 8.270 nan 0.000 0.517 166 R N 1.090 121.558 120.500 -0.054 0.000 2.583 166 R HA 0.093 4.430 4.340 -0.005 0.000 0.268 166 R C 0.040 176.352 176.300 0.020 0.000 1.101 166 R CA -0.689 55.403 56.100 -0.012 0.000 1.180 166 R CB 0.462 30.767 30.300 0.009 0.000 1.128 166 R HN 0.456 nan 8.270 nan 0.000 0.568 167 E N 1.902 122.124 120.200 0.037 0.000 2.436 167 E HA -0.062 4.285 4.350 -0.005 0.000 0.262 167 E C -0.448 176.203 176.600 0.084 0.000 1.063 167 E CA 0.551 56.986 56.400 0.058 0.000 0.944 167 E CB 0.484 30.221 29.700 0.062 0.000 0.950 167 E HN 0.358 nan 8.360 nan 0.000 0.444 168 Q N 1.147 121.003 119.800 0.093 0.000 2.333 168 Q HA 0.266 4.603 4.340 -0.005 0.000 0.267 168 Q C -1.141 174.960 176.000 0.169 0.000 1.012 168 Q CA -0.737 55.127 55.803 0.103 0.000 0.824 168 Q CB 1.752 30.534 28.738 0.073 0.000 1.290 168 Q HN 0.416 nan 8.270 nan 0.000 0.449 169 Y N 3.441 123.745 120.300 0.006 0.000 2.342 169 Y HA 0.480 5.029 4.550 -0.001 0.000 0.338 169 Y C -1.286 174.593 175.900 -0.035 0.000 0.965 169 Y CA -1.327 56.767 58.100 -0.010 0.000 1.159 169 Y CB 0.544 38.995 38.460 -0.015 0.000 1.157 169 Y HN 0.556 nan 8.280 nan 0.000 0.486 170 I N 10.323 130.809 120.570 -0.140 0.000 2.412 170 I HA 0.305 4.472 4.170 -0.005 0.000 0.279 170 I C -1.606 174.321 176.117 -0.317 0.000 1.063 170 I CA -1.769 59.415 61.300 -0.193 0.000 1.193 170 I CB 1.540 39.534 38.000 -0.010 0.000 1.370 170 I HN 0.505 nan 8.210 nan 0.000 0.479 171 P HA -0.128 nan 4.420 nan 0.000 0.220 171 P C 0.374 177.627 177.300 -0.078 0.000 1.148 171 P CA 1.043 63.917 63.100 -0.375 0.000 0.803 171 P CB 0.132 31.573 31.700 -0.432 0.000 0.782 172 N N 1.034 119.721 118.700 -0.021 0.000 2.521 172 N HA 0.016 4.753 4.740 -0.005 0.000 0.236 172 N C 0.651 176.213 175.510 0.087 0.000 1.067 172 N CA 0.034 53.140 53.050 0.094 0.000 0.939 172 N CB 0.079 38.700 38.487 0.223 0.000 1.201 172 N HN 0.017 nan 8.380 nan 0.000 0.511 173 E N 1.564 121.782 120.200 0.028 0.000 2.478 173 E HA -0.079 4.268 4.350 -0.005 0.000 0.198 173 E C 0.444 177.000 176.600 -0.073 0.000 1.046 173 E CA 0.406 56.791 56.400 -0.024 0.000 0.870 173 E CB 0.343 30.035 29.700 -0.012 0.000 0.818 173 E HN 0.688 nan 8.360 nan 0.000 0.527 174 E N -0.137 120.011 120.200 -0.086 0.000 2.333 174 E HA -0.149 4.198 4.350 -0.005 0.000 0.198 174 E C 0.777 177.047 176.600 -0.550 0.000 1.007 174 E CA 0.744 56.975 56.400 -0.281 0.000 0.845 174 E CB -0.005 29.489 29.700 -0.343 0.000 0.766 174 E HN 0.311 nan 8.360 nan 0.000 0.507 175 F N -0.145 119.636 119.950 -0.282 0.000 2.695 175 F HA 0.166 4.689 4.527 -0.006 0.000 0.303 175 F C 1.689 177.218 175.800 -0.451 0.000 1.091 175 F CA -0.128 57.579 58.000 -0.489 0.000 1.300 175 F CB 0.149 38.467 39.000 -1.137 0.000 1.071 175 F HN -0.079 nan 8.300 nan 0.000 0.578 176 L N -0.302 120.782 121.223 -0.233 0.000 2.127 176 L HA -0.235 4.102 4.340 -0.005 0.000 0.211 176 L C 1.807 178.476 176.870 -0.336 0.000 1.089 176 L CA 1.359 56.019 54.840 -0.299 0.000 0.757 176 L CB -0.489 41.337 42.059 -0.388 0.000 0.899 176 L HN 0.326 nan 8.230 nan 0.000 0.434 177 H N -1.359 117.677 119.070 -0.057 0.000 2.517 177 H HA 0.158 4.711 4.556 -0.005 0.000 0.282 177 H C 0.931 176.261 175.328 0.003 0.000 1.023 177 H CA -0.084 55.950 56.048 -0.022 0.000 1.169 177 H CB 0.345 30.085 29.762 -0.038 0.000 1.454 177 H HN 0.109 nan 8.280 nan 0.000 0.556 178 S N 2.017 117.761 115.700 0.073 0.000 2.549 178 S HA -0.057 4.410 4.470 -0.005 0.000 0.286 178 S C 1.389 176.102 174.600 0.188 0.000 1.314 178 S CA -0.571 57.712 58.200 0.139 0.000 1.062 178 S CB 0.745 64.061 63.200 0.192 0.000 0.865 178 S HN 0.473 nan 8.310 nan 0.000 0.498 179 D N 4.456 124.987 120.400 0.218 0.000 2.378 179 D HA -0.122 4.515 4.640 -0.005 0.000 0.222 179 D C 1.444 177.895 176.300 0.251 0.000 0.980 179 D CA 0.844 54.988 54.000 0.240 0.000 0.907 179 D CB -0.269 40.681 40.800 0.250 0.000 0.899 179 D HN 0.602 nan 8.370 nan 0.000 0.527 180 L N -0.663 120.736 121.223 0.295 0.000 2.395 180 L HA 0.122 4.459 4.340 -0.005 0.000 0.218 180 L C 0.953 177.958 176.870 0.224 0.000 1.130 180 L CA 0.138 55.140 54.840 0.269 0.000 0.826 180 L CB -0.104 42.189 42.059 0.390 0.000 0.941 180 L HN -0.014 nan 8.230 nan 0.000 0.451 181 L N 0.783 122.144 121.223 0.229 0.000 2.276 181 L HA 0.195 4.532 4.340 -0.005 0.000 0.286 181 L C 0.181 177.159 176.870 0.180 0.000 1.061 181 L CA -0.446 54.515 54.840 0.201 0.000 0.807 181 L CB 1.240 43.403 42.059 0.174 0.000 1.177 181 L HN -0.075 nan 8.230 nan 0.000 0.429 182 E N 2.778 123.083 120.200 0.176 0.000 2.152 182 E HA 0.013 4.360 4.350 -0.005 0.000 0.285 182 E C 0.421 177.104 176.600 0.137 0.000 1.043 182 E CA -0.236 56.276 56.400 0.187 0.000 0.839 182 E CB 0.776 30.610 29.700 0.225 0.000 1.069 182 E HN 0.565 nan 8.360 nan 0.000 0.399 183 D N 2.155 122.632 120.400 0.127 0.000 2.271 183 D HA -0.062 4.575 4.640 -0.005 0.000 0.206 183 D C 0.324 176.676 176.300 0.085 0.000 0.967 183 D CA -0.044 54.013 54.000 0.096 0.000 0.867 183 D CB 0.153 41.006 40.800 0.088 0.000 0.960 183 D HN 0.270 nan 8.370 nan 0.000 0.509 184 S N 0.040 115.797 115.700 0.095 0.000 2.565 184 S HA 0.131 4.598 4.470 -0.005 0.000 0.274 184 S C 0.955 175.602 174.600 0.078 0.000 1.309 184 S CA -0.560 57.693 58.200 0.089 0.000 1.043 184 S CB 1.543 64.805 63.200 0.103 0.000 0.939 184 S HN 0.023 nan 8.310 nan 0.000 0.504 185 K N 2.171 122.617 120.400 0.077 0.000 2.288 185 K HA -0.020 4.297 4.320 -0.005 0.000 0.201 185 K C -0.251 176.407 176.600 0.095 0.000 1.048 185 K CA 0.718 57.043 56.287 0.063 0.000 0.956 185 K CB 0.053 32.585 32.500 0.054 0.000 0.746 185 K HN 0.667 nan 8.250 nan 0.000 0.461 186 Y N 1.082 121.380 120.300 -0.004 0.000 2.335 186 Y HA 0.381 4.927 4.550 -0.006 0.000 0.338 186 Y C -0.877 175.021 175.900 -0.004 0.000 0.977 186 Y CA -1.453 56.637 58.100 -0.016 0.000 1.114 186 Y CB 1.017 39.461 38.460 -0.027 0.000 1.182 186 Y HN -0.252 nan 8.280 nan 0.000 0.463 187 R N 4.649 124.734 120.500 -0.692 0.000 2.538 187 R HA 0.405 4.742 4.340 -0.005 0.000 0.292 187 R C -1.743 174.172 176.300 -0.641 0.000 1.008 187 R CA -0.807 55.009 56.100 -0.472 0.000 0.896 187 R CB 0.955 31.206 30.300 -0.083 0.000 1.187 187 R HN 0.655 nan 8.270 nan 0.000 0.440 188 K N 4.773 124.808 120.400 -0.608 0.000 2.339 188 K HA 0.257 4.574 4.320 -0.005 0.000 0.286 188 K C 0.434 176.947 176.600 -0.146 0.000 1.050 188 K CA -0.017 56.007 56.287 -0.439 0.000 0.956 188 K CB 0.962 32.956 32.500 -0.844 0.000 0.990 188 K HN 0.555 nan 8.250 nan 0.000 0.475 189 I N 2.287 122.854 120.570 -0.006 0.000 2.962 189 I HA 0.031 4.198 4.170 -0.005 0.000 0.246 189 I C 0.046 176.281 176.117 0.196 0.000 1.091 189 I CA 0.155 61.457 61.300 0.002 0.000 1.469 189 I CB 0.220 38.130 38.000 -0.150 0.000 1.324 189 I HN 0.559 nan 8.210 nan 0.000 0.461 190 Y N -0.141 120.366 120.300 0.345 0.000 2.689 190 Y HA 0.665 5.213 4.550 -0.004 0.000 0.333 190 Y C -0.761 175.375 175.900 0.392 0.000 1.208 190 Y CA -2.040 56.316 58.100 0.426 0.000 1.055 190 Y CB 0.431 38.991 38.460 0.168 0.000 1.304 190 Y HN 0.007 nan 8.280 nan 0.000 0.455 191 S N 1.264 117.264 115.700 0.501 0.000 2.600 191 S HA 0.951 5.418 4.470 -0.005 0.000 0.300 191 S C -1.163 173.716 174.600 0.465 0.000 1.087 191 S CA -0.532 57.708 58.200 0.068 0.000 0.965 191 S CB 2.180 64.882 63.200 -0.830 0.000 1.089 191 S HN 1.328 nan 8.310 nan 0.000 0.496 192 F N -1.929 118.157 119.950 0.226 0.000 2.773 192 F HA 0.806 5.330 4.527 -0.005 0.000 0.314 192 F C -0.694 175.216 175.800 0.182 0.000 1.160 192 F CA -0.654 57.502 58.000 0.260 0.000 0.920 192 F CB 1.032 40.124 39.000 0.153 0.000 1.323 192 F HN 0.838 nan 8.300 nan 0.000 0.457 193 T N -1.170 113.519 114.554 0.225 0.000 2.926 193 T HA 0.561 4.908 4.350 -0.005 0.000 0.289 193 T C -0.074 174.769 174.700 0.239 0.000 1.054 193 T CA -0.925 61.193 62.100 0.030 0.000 1.015 193 T CB 1.709 70.428 68.868 -0.248 0.000 1.167 193 T HN 0.852 nan 8.240 nan 0.000 0.526 194 L N 0.077 121.396 121.223 0.160 0.000 2.627 194 L HA 0.280 4.617 4.340 -0.005 0.000 0.232 194 L C 1.317 178.227 176.870 0.067 0.000 1.150 194 L CA -0.138 54.779 54.840 0.128 0.000 0.917 194 L CB -0.378 41.745 42.059 0.107 0.000 1.104 194 L HN 0.674 nan 8.230 nan 0.000 0.445 195 K N 2.604 123.029 120.400 0.042 0.000 2.412 195 K HA 0.130 4.447 4.320 -0.005 0.000 0.284 195 K C -2.195 174.417 176.600 0.020 0.000 1.046 195 K CA -1.530 54.766 56.287 0.016 0.000 0.999 195 K CB 0.673 33.167 32.500 -0.008 0.000 0.941 195 K HN -0.146 nan 8.250 nan 0.000 0.474 196 P HA 0.048 nan 4.420 nan 0.000 0.267 196 P C -0.945 176.352 177.300 -0.005 0.000 1.205 196 P CA 0.000 63.108 63.100 0.013 0.000 0.765 196 P CB 0.667 32.378 31.700 0.019 0.000 0.828 197 R N 1.279 121.775 120.500 -0.006 0.000 2.828 197 R HA 0.694 5.031 4.340 -0.005 0.000 0.264 197 R C 0.344 176.626 176.300 -0.030 0.000 1.022 197 R CA -0.532 55.559 56.100 -0.016 0.000 1.021 197 R CB 0.982 31.314 30.300 0.054 0.000 1.163 197 R HN 0.461 nan 8.270 nan 0.000 0.494 198 T N -2.968 111.566 114.554 -0.034 0.000 2.940 198 T HA 0.331 4.678 4.350 -0.005 0.000 0.288 198 T C 1.159 175.864 174.700 0.007 0.000 1.045 198 T CA -0.755 61.315 62.100 -0.050 0.000 1.018 198 T CB 1.193 70.037 68.868 -0.040 0.000 1.151 198 T HN 0.332 nan 8.240 nan 0.000 0.529 199 I N 0.751 121.280 120.570 -0.068 0.000 2.454 199 I HA -0.018 4.149 4.170 -0.005 0.000 0.254 199 I C 2.152 178.314 176.117 0.074 0.000 1.156 199 I CA 1.353 62.625 61.300 -0.047 0.000 1.433 199 I CB -0.613 37.184 38.000 -0.338 0.000 1.082 199 I HN 0.778 nan 8.210 nan 0.000 0.432 200 E N 0.549 120.756 120.200 0.010 0.000 2.118 200 E HA -0.239 4.108 4.350 -0.005 0.000 0.195 200 E C 1.739 178.306 176.600 -0.055 0.000 0.992 200 E CA 1.444 57.839 56.400 -0.008 0.000 0.804 200 E CB -0.322 29.366 29.700 -0.020 0.000 0.741 200 E HN 0.479 nan 8.360 nan 0.000 0.458 201 D N -0.787 119.531 120.400 -0.137 0.000 2.309 201 D HA -0.141 4.496 4.640 -0.005 0.000 0.212 201 D C 0.798 176.770 176.300 -0.547 0.000 0.968 201 D CA 0.857 54.639 54.000 -0.362 0.000 0.882 201 D CB -0.051 40.428 40.800 -0.536 0.000 0.918 201 D HN 0.269 nan 8.370 nan 0.000 0.503 202 F N 0.169 120.047 119.950 -0.120 0.000 2.695 202 F HA 0.183 4.707 4.527 -0.005 0.000 0.303 202 F C 2.126 177.873 175.800 -0.089 0.000 1.091 202 F CA -0.301 57.619 58.000 -0.133 0.000 1.300 202 F CB 0.201 39.085 39.000 -0.193 0.000 1.071 202 F HN -0.159 nan 8.300 nan 0.000 0.578 203 E N 0.502 120.740 120.200 0.063 0.000 2.051 203 E HA -0.106 4.241 4.350 -0.005 0.000 0.192 203 E C 1.093 177.727 176.600 0.057 0.000 0.991 203 E CA 0.830 57.269 56.400 0.064 0.000 0.799 203 E CB 0.134 29.859 29.700 0.042 0.000 0.748 203 E HN 0.234 nan 8.360 nan 0.000 0.449 207 T N -0.331 114.341 114.554 0.197 0.000 2.701 207 T HA -0.064 4.282 4.350 -0.005 0.000 0.263 207 T C 1.372 176.211 174.700 0.231 0.000 1.040 207 T CA 1.546 63.758 62.100 0.186 0.000 1.147 207 T CB -0.523 68.432 68.868 0.145 0.000 0.865 207 T HN 0.308 nan 8.240 nan 0.000 0.426 208 Y N 1.781 122.145 120.300 0.105 0.000 2.224 208 Y HA 0.032 4.579 4.550 -0.005 0.000 0.289 208 Y C 1.979 177.975 175.900 0.160 0.000 1.146 208 Y CA 0.798 58.964 58.100 0.109 0.000 1.182 208 Y CB -0.575 37.938 38.460 0.089 0.000 0.983 208 Y HN 0.120 nan 8.280 nan 0.000 0.524 209 L N -0.263 121.104 121.223 0.239 0.000 2.265 209 L HA -0.237 4.100 4.340 -0.005 0.000 0.215 209 L C 2.060 179.128 176.870 0.330 0.000 1.117 209 L CA 1.326 56.333 54.840 0.278 0.000 0.782 209 L CB -0.455 41.725 42.059 0.203 0.000 0.914 209 L HN 0.314 nan 8.230 nan 0.000 0.441 210 Q N -1.094 118.857 119.800 0.251 0.000 2.398 210 Q HA -0.067 4.270 4.340 -0.005 0.000 0.204 210 Q C 1.991 177.994 176.000 0.004 0.000 0.932 210 Q CA 1.557 57.413 55.803 0.088 0.000 0.916 210 Q CB 0.272 29.023 28.738 0.022 0.000 1.024 210 Q HN 0.617 nan 8.270 nan 0.000 0.504 211 T N -4.038 110.511 114.554 -0.008 0.000 2.987 211 T HA 0.095 4.442 4.350 -0.005 0.000 0.248 211 T C 1.061 175.700 174.700 -0.103 0.000 0.997 211 T CA -0.161 61.914 62.100 -0.042 0.000 1.013 211 T CB 0.213 69.082 68.868 0.002 0.000 1.077 211 T HN -0.028 nan 8.240 nan 0.000 0.483 212 S N 3.224 118.771 115.700 -0.254 0.000 2.516 212 S HA 0.250 4.717 4.470 -0.005 0.000 0.282 212 S C -1.646 172.873 174.600 -0.135 0.000 1.286 212 S CA -1.236 56.758 58.200 -0.344 0.000 1.066 212 S CB 0.868 63.556 63.200 -0.854 0.000 0.884 212 S HN 0.121 nan 8.310 nan 0.000 0.491 213 P HA -0.010 nan 4.420 nan 0.000 0.225 213 P C 0.924 178.229 177.300 0.009 0.000 1.148 213 P CA 0.755 63.850 63.100 -0.008 0.000 0.779 213 P CB 0.084 31.790 31.700 0.010 0.000 0.780 214 S N -1.486 114.208 115.700 -0.009 0.000 2.522 214 S HA -0.001 4.466 4.470 -0.005 0.000 0.227 214 S C 1.081 175.715 174.600 0.056 0.000 0.986 214 S CA 0.203 58.423 58.200 0.035 0.000 0.929 214 S CB -0.492 62.746 63.200 0.062 0.000 0.769 214 S HN 0.146 nan 8.310 nan 0.000 0.529 215 S N 1.117 116.840 115.700 0.039 0.000 2.523 215 S HA 0.222 4.689 4.470 -0.005 0.000 0.275 215 S C 1.198 175.863 174.600 0.109 0.000 1.281 215 S CA -0.429 57.849 58.200 0.130 0.000 1.050 215 S CB 1.264 64.575 63.200 0.186 0.000 0.937 215 S HN 0.122 nan 8.310 nan 0.000 0.492 216 V N 6.424 126.354 119.914 0.026 0.000 2.568 216 V HA -0.099 4.018 4.120 -0.005 0.000 0.253 216 V C 1.346 177.346 176.094 -0.158 0.000 1.072 216 V CA 1.998 64.223 62.300 -0.126 0.000 1.084 216 V CB -0.853 30.827 31.823 -0.238 0.000 0.676 216 V HN 0.940 nan 8.190 nan 0.000 0.469 217 F N 0.976 121.065 119.950 0.232 0.000 2.407 217 F HA -0.043 4.481 4.527 -0.005 0.000 0.299 217 F C 2.511 178.422 175.800 0.186 0.000 1.097 217 F CA 1.470 59.629 58.000 0.264 0.000 1.422 217 F CB -0.910 38.344 39.000 0.424 0.000 1.067 217 F HN 0.389 nan 8.300 nan 0.000 0.539 218 T N -4.982 109.724 114.554 0.252 0.000 3.057 218 T HA 0.006 4.353 4.350 -0.005 0.000 0.254 218 T C 2.042 176.867 174.700 0.208 0.000 1.094 218 T CA 0.840 63.033 62.100 0.155 0.000 1.088 218 T CB -0.172 68.731 68.868 0.059 0.000 0.934 218 T HN 0.142 nan 8.240 nan 0.000 0.497 219 S N 0.931 116.705 115.700 0.123 0.000 2.377 219 S HA 0.191 4.658 4.470 -0.005 0.000 0.223 219 S C 0.557 175.150 174.600 -0.011 0.000 1.030 219 S CA 0.300 58.540 58.200 0.066 0.000 0.970 219 S CB -0.149 63.075 63.200 0.040 0.000 0.830 219 S HN 0.543 nan 8.310 nan 0.000 0.473 220 K N 1.585 121.914 120.400 -0.118 0.000 2.371 220 K HA 0.397 4.714 4.320 -0.005 0.000 0.251 220 K C -1.072 175.235 176.600 -0.488 0.000 0.934 220 K CA -0.495 55.609 56.287 -0.305 0.000 0.798 220 K CB 1.996 34.262 32.500 -0.391 0.000 1.204 220 K HN 0.273 nan 8.250 nan 0.000 0.427 221 S N 2.324 117.586 115.700 -0.731 0.000 2.499 221 S HA 0.686 5.153 4.470 -0.005 0.000 0.279 221 S C -0.410 173.930 174.600 -0.434 0.000 1.219 221 S CA -0.729 56.978 58.200 -0.821 0.000 1.062 221 S CB -0.115 62.564 63.200 -0.867 0.000 0.978 221 S HN 0.522 nan 8.310 nan 0.000 0.489 222 F N -0.650 119.039 119.950 -0.435 0.000 2.645 222 F HA 0.851 5.376 4.527 -0.005 0.000 0.310 222 F C -1.014 174.589 175.800 -0.328 0.000 1.102 222 F CA -1.419 56.362 58.000 -0.364 0.000 0.952 222 F CB 0.874 39.640 39.000 -0.391 0.000 1.326 222 F HN 0.790 nan 8.300 nan 0.000 0.456 223 C N 1.884 121.152 119.300 -0.055 0.000 2.701 223 C HA 0.838 5.295 4.460 -0.005 0.000 0.336 223 C C -1.146 173.842 174.990 -0.003 0.000 1.123 223 C CA -0.063 58.822 59.018 -0.220 0.000 1.326 223 C CB 0.941 28.220 27.740 -0.768 0.000 1.833 223 C HN 1.148 nan 8.230 nan 0.000 0.473 224 S N 4.613 120.496 115.700 0.305 0.000 2.536 224 S HA 0.897 5.364 4.470 -0.005 0.000 0.287 224 S C -1.679 173.252 174.600 0.552 0.000 1.101 224 S CA -0.483 58.032 58.200 0.525 0.000 0.950 224 S CB 1.595 65.146 63.200 0.584 0.000 1.056 224 S HN 1.040 nan 8.310 nan 0.000 0.481 225 L N 3.601 125.149 121.223 0.542 0.000 2.493 225 L HA 0.551 4.888 4.340 -0.005 0.000 0.265 225 L C -1.092 175.923 176.870 0.242 0.000 0.954 225 L CA -0.263 54.797 54.840 0.365 0.000 0.844 225 L CB 2.164 44.430 42.059 0.345 0.000 1.302 225 L HN 0.682 nan 8.230 nan 0.000 0.405 226 Q N 2.158 122.057 119.800 0.164 0.000 2.340 226 Q HA 0.481 4.818 4.340 -0.005 0.000 0.249 226 Q C 0.011 176.005 176.000 -0.009 0.000 0.957 226 Q CA -0.067 55.802 55.803 0.109 0.000 0.882 226 Q CB 1.301 30.035 28.738 -0.006 0.000 1.235 226 Q HN 0.792 nan 8.270 nan 0.000 0.439 227 T N -2.544 112.013 114.554 0.004 0.000 2.919 227 T HA 0.446 4.793 4.350 -0.005 0.000 0.282 227 T C -1.963 172.696 174.700 -0.068 0.000 1.020 227 T CA -1.997 60.077 62.100 -0.044 0.000 0.994 227 T CB 1.108 69.948 68.868 -0.047 0.000 1.180 227 T HN 0.148 nan 8.240 nan 0.000 0.566 228 P HA 0.058 nan 4.420 nan 0.000 0.225 228 P C 0.278 177.754 177.300 0.292 0.000 1.148 228 P CA 1.065 64.169 63.100 0.006 0.000 0.779 228 P CB -0.060 31.644 31.700 0.007 0.000 0.780 229 D N -3.325 117.288 120.400 0.355 0.000 2.651 229 D HA 0.332 4.969 4.640 -0.005 0.000 0.280 229 D C 0.688 177.205 176.300 0.362 0.000 1.496 229 D CA -0.432 53.831 54.000 0.440 0.000 0.792 229 D CB 0.148 41.087 40.800 0.232 0.000 1.144 229 D HN 0.125 nan 8.370 nan 0.000 0.470 230 G N -0.950 108.084 108.800 0.390 0.000 2.393 230 G HA2 0.491 4.447 3.960 -0.005 0.000 0.264 230 G HA3 0.491 4.447 3.960 -0.005 0.000 0.264 230 G C -1.974 172.913 174.900 -0.022 0.000 1.221 230 G CA -0.092 44.916 45.100 -0.153 0.000 0.912 230 G HN 0.612 nan 8.290 nan 0.000 0.483 231 V N 0.424 120.190 119.914 -0.246 0.000 2.852 231 V HA 0.616 4.733 4.120 -0.005 0.000 0.300 231 V C -1.601 174.458 176.094 -0.057 0.000 1.205 231 V CA -0.894 61.368 62.300 -0.062 0.000 0.940 231 V CB 1.721 33.570 31.823 0.043 0.000 1.047 231 V HN 0.900 nan 8.190 nan 0.000 0.429 232 H N 4.497 123.636 119.070 0.114 0.000 2.527 232 H HA 0.615 5.168 4.556 -0.005 0.000 0.321 232 H C -0.720 174.783 175.328 0.292 0.000 1.087 232 H CA -0.179 55.922 56.048 0.088 0.000 1.337 232 H CB 1.504 31.126 29.762 -0.233 0.000 1.440 232 H HN 0.782 nan 8.280 nan 0.000 0.490 233 C N 4.502 124.037 119.300 0.392 0.000 2.516 233 C HA 0.211 4.668 4.460 -0.005 0.000 0.338 233 C C -0.277 174.867 174.990 0.257 0.000 1.132 233 C CA -0.884 58.344 59.018 0.350 0.000 1.310 233 C CB 0.889 28.757 27.740 0.213 0.000 1.898 233 C HN 0.630 nan 8.230 nan 0.000 0.452 234 L N 4.745 126.085 121.223 0.196 0.000 2.296 234 L HA 0.872 5.209 4.340 -0.005 0.000 0.286 234 L C -0.780 176.103 176.870 0.022 0.000 1.023 234 L CA 0.115 54.995 54.840 0.067 0.000 0.812 234 L CB 1.235 43.263 42.059 -0.052 0.000 1.223 234 L HN 0.520 nan 8.230 nan 0.000 0.421 235 V N 6.482 126.410 119.914 0.023 0.000 2.483 235 V HA 0.773 4.890 4.120 -0.005 0.000 0.297 235 V C 0.884 176.922 176.094 -0.092 0.000 1.027 235 V CA 0.160 62.420 62.300 -0.065 0.000 0.855 235 V CB 0.422 32.203 31.823 -0.070 0.000 0.995 235 V HN 1.148 nan 8.190 nan 0.000 0.424 236 G N 4.670 113.344 108.800 -0.210 0.000 2.629 236 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.313 236 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.313 236 G C 0.263 174.984 174.900 -0.297 0.000 1.217 236 G CA 1.232 46.211 45.100 -0.202 0.000 0.994 236 G HN 0.686 nan 8.290 nan 0.000 0.549 237 F N 2.380 122.405 119.950 0.126 0.000 2.693 237 F HA 0.389 4.913 4.527 -0.005 0.000 0.303 237 F C 1.368 177.256 175.800 0.148 0.000 1.097 237 F CA 0.737 58.803 58.000 0.111 0.000 1.330 237 F CB 0.776 39.842 39.000 0.110 0.000 1.067 237 F HN 0.192 nan 8.300 nan 0.000 0.565 238 T N 2.719 117.458 114.554 0.308 0.000 2.753 238 T HA 0.386 4.733 4.350 -0.005 0.000 0.297 238 T C -0.679 174.097 174.700 0.126 0.000 0.981 238 T CA -0.330 61.935 62.100 0.275 0.000 0.956 238 T CB 1.133 70.246 68.868 0.408 0.000 0.936 238 T HN -0.104 nan 8.240 nan 0.000 0.463 239 L N 5.064 126.329 121.223 0.071 0.000 2.275 239 L HA 0.665 5.002 4.340 -0.005 0.000 0.288 239 L C 0.365 177.172 176.870 -0.104 0.000 1.046 239 L CA 0.057 54.918 54.840 0.035 0.000 0.805 239 L CB 1.009 43.105 42.059 0.062 0.000 1.193 239 L HN 0.743 nan 8.230 nan 0.000 0.426 240 T N 1.190 115.668 114.554 -0.126 0.000 2.887 240 T HA 0.476 4.823 4.350 -0.005 0.000 0.288 240 T C -0.886 173.784 174.700 -0.051 0.000 1.021 240 T CA -0.616 61.291 62.100 -0.321 0.000 1.000 240 T CB 1.189 69.688 68.868 -0.616 0.000 1.034 240 T HN 0.762 nan 8.240 nan 0.000 0.467 241 H N 1.734 120.656 119.070 -0.247 0.000 2.924 241 H HA 0.456 5.009 4.556 -0.005 0.000 0.333 241 H C -0.913 174.229 175.328 -0.310 0.000 0.979 241 H CA -0.805 55.117 56.048 -0.209 0.000 1.326 241 H CB 1.441 31.139 29.762 -0.107 0.000 1.600 241 H HN 0.746 nan 8.280 nan 0.000 0.520 242 R N 4.788 124.926 120.500 -0.602 0.000 2.346 242 R HA 0.376 4.713 4.340 -0.005 0.000 0.311 242 R C -0.886 174.873 176.300 -0.901 0.000 0.983 242 R CA -0.785 54.893 56.100 -0.703 0.000 0.880 242 R CB 0.906 30.835 30.300 -0.618 0.000 1.100 242 R HN 0.667 nan 8.270 nan 0.000 0.453 243 R N 3.958 124.032 120.500 -0.710 0.000 2.265 243 R HA 0.250 4.587 4.340 -0.005 0.000 0.328 243 R C -0.947 175.203 176.300 -0.250 0.000 0.969 243 R CA -0.610 55.217 56.100 -0.454 0.000 0.832 243 R CB 0.955 31.091 30.300 -0.273 0.000 1.139 243 R HN 0.368 nan 8.270 nan 0.000 0.457 244 F N 2.440 122.331 119.950 -0.099 0.000 2.538 244 F HA -0.017 4.506 4.527 -0.006 0.000 0.371 244 F C 1.316 177.092 175.800 -0.040 0.000 1.087 244 F CA -0.172 57.760 58.000 -0.113 0.000 1.250 244 F CB 0.220 39.084 39.000 -0.226 0.000 1.110 244 F HN 0.590 nan 8.300 nan 0.000 0.570 245 N N 2.303 121.120 118.700 0.195 0.000 2.714 245 N HA -0.318 4.419 4.740 -0.005 0.000 0.253 245 N C 0.643 176.225 175.510 0.121 0.000 1.024 245 N CA 0.976 54.093 53.050 0.111 0.000 0.726 245 N CB -1.323 37.180 38.487 0.028 0.000 0.908 245 N HN 0.708 nan 8.380 nan 0.000 0.542 246 Y N -0.242 120.069 120.300 0.018 0.000 2.373 246 Y HA 0.156 4.703 4.550 -0.004 0.000 0.293 246 Y C 0.788 176.697 175.900 0.015 0.000 1.129 246 Y CA 1.171 59.280 58.100 0.016 0.000 1.226 246 Y CB 0.283 38.753 38.460 0.017 0.000 1.000 246 Y HN 0.258 nan 8.280 nan 0.000 0.549 247 K N 0.787 120.845 120.400 -0.569 0.000 2.575 247 K HA 0.285 4.602 4.320 -0.005 0.000 0.271 247 K C -0.802 175.615 176.600 -0.304 0.000 1.013 247 K CA 0.372 56.293 56.287 -0.609 0.000 0.939 247 K CB 0.672 32.481 32.500 -1.152 0.000 1.328 247 K HN 0.362 nan 8.250 nan 0.000 0.450 248 D N 3.928 124.222 120.400 -0.177 0.000 2.812 248 D HA -0.215 4.422 4.640 -0.005 0.000 0.237 248 D C 0.223 176.489 176.300 -0.056 0.000 1.162 248 D CA 1.449 55.386 54.000 -0.104 0.000 0.740 248 D CB -1.780 38.955 40.800 -0.108 0.000 1.000 248 D HN 0.991 nan 8.370 nan 0.000 0.416 249 N N -1.072 117.605 118.700 -0.039 0.000 2.725 249 N HA -0.204 4.533 4.740 -0.005 0.000 0.249 249 N C -0.429 175.094 175.510 0.023 0.000 1.103 249 N CA 1.580 54.621 53.050 -0.015 0.000 0.707 249 N CB -1.183 37.291 38.487 -0.022 0.000 1.043 249 N HN 1.078 nan 8.380 nan 0.000 0.553 250 T N 0.791 115.385 114.554 0.066 0.000 2.886 250 T HA 0.336 4.683 4.350 -0.005 0.000 0.292 250 T C -0.996 173.866 174.700 0.270 0.000 1.012 250 T CA -0.716 61.482 62.100 0.164 0.000 0.982 250 T CB 1.979 70.980 68.868 0.221 0.000 1.018 250 T HN 0.033 nan 8.240 nan 0.000 0.451 251 D N 1.910 122.426 120.400 0.193 0.000 2.210 251 D HA 0.410 5.047 4.640 -0.005 0.000 0.249 251 D C -0.385 175.927 176.300 0.019 0.000 1.062 251 D CA -0.476 53.596 54.000 0.120 0.000 0.891 251 D CB 1.626 42.450 40.800 0.039 0.000 1.186 251 D HN 0.348 nan 8.370 nan 0.000 0.432 252 L N 2.214 123.312 121.223 -0.209 0.000 2.295 252 L HA 0.492 4.829 4.340 -0.005 0.000 0.285 252 L C -0.957 175.680 176.870 -0.388 0.000 1.035 252 L CA -0.538 54.038 54.840 -0.440 0.000 0.806 252 L CB 0.536 42.097 42.059 -0.830 0.000 1.214 252 L HN 0.288 nan 8.230 nan 0.000 0.426 253 I N 4.385 124.758 120.570 -0.328 0.000 2.411 253 I HA 0.332 4.499 4.170 -0.005 0.000 0.284 253 I C -0.532 175.439 176.117 -0.243 0.000 1.012 253 I CA -0.508 60.613 61.300 -0.298 0.000 1.119 253 I CB 1.622 39.522 38.000 -0.166 0.000 1.261 253 I HN 0.573 nan 8.210 nan 0.000 0.448 254 E N 5.614 125.643 120.200 -0.284 0.000 2.283 254 E HA 0.532 4.879 4.350 -0.005 0.000 0.278 254 E C -1.315 175.123 176.600 -0.269 0.000 1.027 254 E CA -0.376 55.921 56.400 -0.171 0.000 0.843 254 E CB 1.574 31.213 29.700 -0.101 0.000 1.062 254 E HN 0.333 nan 8.360 nan 0.000 0.401 255 F N 1.745 121.515 119.950 -0.300 0.000 2.532 255 F HA 0.456 4.980 4.527 -0.006 0.000 0.321 255 F C 0.216 175.761 175.800 -0.425 0.000 1.089 255 F CA -0.775 56.891 58.000 -0.557 0.000 0.926 255 F CB 1.920 40.174 39.000 -1.244 0.000 1.168 255 F HN 0.145 nan 8.300 nan 0.000 0.459 256 K N 1.197 121.505 120.400 -0.154 0.000 2.523 256 K HA 0.444 4.760 4.320 -0.005 0.000 0.257 256 K C -1.448 175.231 176.600 0.131 0.000 0.932 256 K CA -0.587 55.719 56.287 0.031 0.000 0.812 256 K CB 2.259 34.787 32.500 0.046 0.000 1.326 256 K HN 0.606 nan 8.250 nan 0.000 0.433 257 T N 4.063 118.775 114.554 0.264 0.000 2.771 257 T HA 0.354 4.701 4.350 -0.005 0.000 0.291 257 T C -0.013 174.807 174.700 0.200 0.000 0.954 257 T CA -0.450 61.821 62.100 0.285 0.000 1.045 257 T CB 0.244 69.289 68.868 0.294 0.000 0.917 257 T HN 0.297 nan 8.240 nan 0.000 0.484 258 L N 2.997 124.358 121.223 0.230 0.000 2.343 258 L HA 0.478 4.815 4.340 -0.005 0.000 0.275 258 L C 1.094 178.104 176.870 0.234 0.000 1.056 258 L CA -0.930 54.030 54.840 0.200 0.000 0.804 258 L CB 1.377 43.546 42.059 0.184 0.000 1.203 258 L HN 0.694 nan 8.230 nan 0.000 0.440 259 S N 0.594 116.387 115.700 0.155 0.000 2.614 259 S HA 0.134 4.601 4.470 -0.005 0.000 0.265 259 S C 0.831 175.562 174.600 0.218 0.000 1.303 259 S CA -0.700 57.581 58.200 0.134 0.000 1.000 259 S CB 1.174 64.418 63.200 0.072 0.000 0.935 259 S HN 0.652 nan 8.310 nan 0.000 0.551 260 E N 1.163 121.502 120.200 0.232 0.000 2.085 260 E HA -0.158 4.189 4.350 -0.005 0.000 0.194 260 E C 2.125 178.796 176.600 0.119 0.000 0.994 260 E CA 1.690 58.231 56.400 0.236 0.000 0.801 260 E CB -0.437 29.386 29.700 0.204 0.000 0.743 260 E HN 0.833 nan 8.360 nan 0.000 0.453 261 E N 0.709 120.961 120.200 0.086 0.000 2.204 261 E HA -0.168 4.179 4.350 -0.005 0.000 0.195 261 E C 1.841 178.470 176.600 0.048 0.000 0.990 261 E CA 0.995 57.427 56.400 0.053 0.000 0.821 261 E CB -0.337 29.387 29.700 0.040 0.000 0.750 261 E HN 0.479 nan 8.360 nan 0.000 0.477 262 E N -0.401 119.836 120.200 0.063 0.000 2.299 262 E HA 0.067 4.414 4.350 -0.005 0.000 0.193 262 E C 2.076 178.704 176.600 0.047 0.000 0.998 262 E CA 0.315 56.747 56.400 0.053 0.000 0.851 262 E CB -0.126 29.612 29.700 0.064 0.000 0.795 262 E HN 0.390 nan 8.360 nan 0.000 0.492 263 I N 1.617 122.218 120.570 0.051 0.000 2.208 263 I HA -0.300 3.867 4.170 -0.005 0.000 0.245 263 I C 2.894 179.015 176.117 0.007 0.000 1.097 263 I CA 1.699 63.012 61.300 0.021 0.000 1.363 263 I CB -0.559 37.430 38.000 -0.019 0.000 1.051 263 I HN 0.214 nan 8.210 nan 0.000 0.413 264 E N 1.548 121.750 120.200 0.003 0.000 2.085 264 E HA -0.329 4.017 4.350 -0.005 0.000 0.194 264 E C 2.137 178.739 176.600 0.005 0.000 0.994 264 E CA 1.927 58.324 56.400 -0.004 0.000 0.801 264 E CB -0.650 29.047 29.700 -0.005 0.000 0.743 264 E HN 0.593 nan 8.360 nan 0.000 0.453 265 K N -0.240 120.165 120.400 0.008 0.000 2.097 265 K HA -0.035 4.282 4.320 -0.005 0.000 0.205 265 K C 2.236 178.840 176.600 0.006 0.000 1.050 265 K CA 1.199 57.488 56.287 0.003 0.000 0.938 265 K CB -0.201 32.299 32.500 0.000 0.000 0.718 265 K HN 0.222 nan 8.250 nan 0.000 0.442 266 V N 1.729 121.656 119.914 0.022 0.000 2.343 266 V HA -0.241 3.876 4.120 -0.005 0.000 0.247 266 V C 2.321 178.491 176.094 0.127 0.000 1.051 266 V CA 1.594 63.918 62.300 0.041 0.000 1.036 266 V CB -0.346 31.518 31.823 0.069 0.000 0.654 266 V HN 0.342 nan 8.190 nan 0.000 0.451 267 L N -0.256 121.044 121.223 0.129 0.000 2.012 267 L HA -0.233 4.104 4.340 -0.005 0.000 0.210 267 L C 2.626 179.582 176.870 0.143 0.000 1.073 267 L CA 1.936 56.877 54.840 0.167 0.000 0.748 267 L CB -0.566 41.502 42.059 0.014 0.000 0.891 267 L HN 0.298 nan 8.230 nan 0.000 0.431 268 K N 0.486 120.918 120.400 0.053 0.000 2.001 268 K HA -0.138 4.179 4.320 -0.005 0.000 0.208 268 K C 1.824 178.420 176.600 -0.006 0.000 1.048 268 K CA 1.647 57.946 56.287 0.021 0.000 0.932 268 K CB -0.215 32.284 32.500 -0.001 0.000 0.715 268 K HN 0.146 nan 8.250 nan 0.000 0.437 269 N N 0.137 118.817 118.700 -0.034 0.000 2.270 269 N HA -0.066 4.671 4.740 -0.005 0.000 0.181 269 N C 1.422 176.828 175.510 -0.173 0.000 1.016 269 N CA 1.081 54.079 53.050 -0.086 0.000 0.870 269 N CB 0.008 38.444 38.487 -0.085 0.000 0.979 269 N HN 0.206 nan 8.380 nan 0.000 0.431 270 I N -1.189 119.226 120.570 -0.258 0.000 2.810 270 I HA 0.048 4.215 4.170 -0.005 0.000 0.262 270 I C 0.888 176.611 176.117 -0.656 0.000 1.131 270 I CA 0.735 61.661 61.300 -0.624 0.000 1.453 270 I CB -0.603 36.784 38.000 -1.021 0.000 1.161 270 I HN -0.063 nan 8.210 nan 0.000 0.444 271 F N 0.330 120.213 119.950 -0.113 0.000 2.704 271 F HA 0.233 4.756 4.527 -0.005 0.000 0.304 271 F C 0.961 176.737 175.800 -0.041 0.000 1.094 271 F CA -0.250 57.718 58.000 -0.054 0.000 1.275 271 F CB -0.311 38.664 39.000 -0.042 0.000 1.073 271 F HN 0.049 nan 8.300 nan 0.000 0.586 272 N N 1.669 120.423 118.700 0.089 0.000 2.721 272 N HA -0.240 4.496 4.740 -0.005 0.000 0.249 272 N C -0.633 174.907 175.510 0.050 0.000 1.072 272 N CA 0.330 53.407 53.050 0.044 0.000 0.710 272 N CB -1.301 37.195 38.487 0.016 0.000 0.993 272 N HN 0.315 nan 8.380 nan 0.000 0.547 273 I N 0.331 120.943 120.570 0.071 0.000 2.321 273 I HA 0.197 4.364 4.170 -0.005 0.000 0.291 273 I C 0.036 176.148 176.117 -0.008 0.000 0.998 273 I CA -0.501 60.808 61.300 0.015 0.000 1.227 273 I CB 1.470 39.460 38.000 -0.017 0.000 1.368 273 I HN 0.043 nan 8.210 nan 0.000 0.466 274 S N 7.235 122.919 115.700 -0.026 0.000 2.596 274 S HA 0.550 5.017 4.470 -0.005 0.000 0.318 274 S C -0.206 174.365 174.600 -0.048 0.000 1.097 274 S CA -0.620 57.561 58.200 -0.033 0.000 1.080 274 S CB 1.103 64.287 63.200 -0.027 0.000 0.991 274 S HN 0.355 nan 8.310 nan 0.000 0.471 275 L N 2.479 123.669 121.223 -0.056 0.000 2.439 275 L HA 0.443 4.780 4.340 -0.005 0.000 0.259 275 L C 1.857 178.692 176.870 -0.058 0.000 1.129 275 L CA -0.339 54.459 54.840 -0.069 0.000 0.803 275 L CB 0.459 42.470 42.059 -0.080 0.000 1.161 275 L HN 0.776 nan 8.230 nan 0.000 0.462 276 Q N 0.983 120.744 119.800 -0.064 0.000 2.398 276 Q HA 0.301 4.638 4.340 -0.005 0.000 0.204 276 Q C 0.962 176.932 176.000 -0.050 0.000 0.932 276 Q CA 1.332 57.102 55.803 -0.055 0.000 0.916 276 Q CB -0.035 28.667 28.738 -0.060 0.000 1.024 276 Q HN 0.768 nan 8.270 nan 0.000 0.504 277 R N -0.585 119.882 120.500 -0.056 0.000 2.762 277 R HA 0.695 5.032 4.340 -0.005 0.000 0.271 277 R C -1.207 175.063 176.300 -0.051 0.000 1.038 277 R CA -0.161 55.909 56.100 -0.050 0.000 0.906 277 R CB 0.145 30.413 30.300 -0.054 0.000 1.259 277 R HN 0.334 nan 8.270 nan 0.000 0.457 278 K N 1.192 121.567 120.400 -0.042 0.000 2.339 278 K HA 0.398 4.715 4.320 -0.005 0.000 0.286 278 K C -0.354 176.218 176.600 -0.047 0.000 1.050 278 K CA -0.376 55.889 56.287 -0.037 0.000 0.956 278 K CB 0.626 33.113 32.500 -0.022 0.000 0.990 278 K HN 0.513 nan 8.250 nan 0.000 0.475 279 L N 5.401 126.589 121.223 -0.059 0.000 2.416 279 L HA 0.147 4.484 4.340 -0.005 0.000 0.272 279 L C -1.012 175.822 176.870 -0.060 0.000 1.161 279 L CA 0.215 55.010 54.840 -0.076 0.000 0.845 279 L CB 1.233 43.223 42.059 -0.115 0.000 1.119 279 L HN 0.393 nan 8.230 nan 0.000 0.464 280 V N 7.625 127.513 119.914 -0.043 0.000 2.277 280 V HA 0.340 4.457 4.120 -0.005 0.000 0.269 280 V C -2.027 174.010 176.094 -0.095 0.000 1.036 280 V CA -1.463 60.821 62.300 -0.027 0.000 0.821 280 V CB 0.690 32.524 31.823 0.018 0.000 1.052 280 V HN 0.768 nan 8.190 nan 0.000 0.462 281 P HA 0.283 nan 4.420 nan 0.000 0.268 281 P C -0.601 176.508 177.300 -0.318 0.000 1.205 281 P CA -0.164 62.642 63.100 -0.490 0.000 0.771 281 P CB 0.669 31.703 31.700 -1.110 0.000 0.858 282 K N 1.560 121.769 120.400 -0.317 0.000 2.501 282 K HA 0.332 4.649 4.320 -0.005 0.000 0.252 282 K C -1.486 175.073 176.600 -0.068 0.000 0.934 282 K CA -0.596 55.620 56.287 -0.118 0.000 0.797 282 K CB 1.206 33.631 32.500 -0.125 0.000 1.270 282 K HN 0.551 nan 8.250 nan 0.000 0.431 283 H N 2.396 121.468 119.070 0.002 0.000 2.379 283 H HA 0.300 4.853 4.556 -0.005 0.000 0.229 283 H C 0.024 175.384 175.328 0.053 0.000 1.423 283 H CA -0.612 55.456 56.048 0.035 0.000 1.375 283 H CB 0.660 30.494 29.762 0.120 0.000 1.592 283 H HN 0.827 nan 8.280 nan 0.000 0.507 284 G N 0.407 109.321 108.800 0.189 0.000 2.631 284 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.271 284 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.271 284 G C 0.386 175.401 174.900 0.191 0.000 1.302 284 G CA -0.270 44.923 45.100 0.154 0.000 1.002 284 G HN 0.549 nan 8.290 nan 0.000 0.519 285 D N -0.680 119.803 120.400 0.140 0.000 2.349 285 D HA 0.056 4.693 4.640 -0.005 0.000 0.215 285 D C 1.099 177.488 176.300 0.149 0.000 1.016 285 D CA 0.148 54.234 54.000 0.143 0.000 0.870 285 D CB 0.186 41.048 40.800 0.104 0.000 0.917 285 D HN 0.058 nan 8.370 nan 0.000 0.524 286 R N 0.644 121.219 120.500 0.126 0.000 2.594 286 R HA 0.111 4.448 4.340 -0.005 0.000 0.272 286 R C 0.100 176.511 176.300 0.185 0.000 1.074 286 R CA -0.559 55.623 56.100 0.137 0.000 1.105 286 R CB -0.115 30.241 30.300 0.093 0.000 1.008 286 R HN 0.032 nan 8.270 nan 0.000 0.472 287 F N 3.349 123.341 119.950 0.071 0.000 2.541 287 F HA 0.152 4.676 4.527 -0.006 0.000 0.378 287 F C -0.687 175.198 175.800 0.141 0.000 1.068 287 F CA 0.043 58.094 58.000 0.084 0.000 1.199 287 F CB -0.043 38.974 39.000 0.029 0.000 1.091 287 F HN 0.393 nan 8.300 nan 0.000 0.555 288 F N 6.279 125.831 119.950 -0.662 0.000 2.881 288 F HA 0.300 4.824 4.527 -0.005 0.000 0.348 288 F C -0.926 174.562 175.800 -0.520 0.000 1.240 288 F CA -0.416 57.199 58.000 -0.642 0.000 1.130 288 F CB 0.752 39.522 39.000 -0.383 0.000 1.417 288 F HN 0.586 nan 8.300 nan 0.000 0.585 289 T N 4.173 118.241 114.554 -0.812 0.000 2.952 289 T HA 0.795 5.142 4.350 -0.005 0.000 0.286 289 T C 0.243 174.796 174.700 -0.246 0.000 1.024 289 T CA -0.701 61.192 62.100 -0.345 0.000 1.029 289 T CB 1.994 70.760 68.868 -0.171 0.000 1.094 289 T HN 0.676 nan 8.240 nan 0.000 0.515 290 I N 0.000 120.583 120.570 0.022 0.000 2.984 290 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 290 I CA 0.000 61.332 61.300 0.054 0.000 1.566 290 I CB 0.000 38.010 38.000 0.017 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494