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 1l3l_1_D DATA FIRST_RESID 2 DATA SEQUENCE QHWLDKLTDL AAIEGDECIL KTGLADIADH FGFTGYAYLH IQHRHITAVT DATA SEQUENCE NYHRQWQSTY FDKKFEALDP VVKRARSRKH IFTWSGEHER PTLSKDERAF DATA SEQUENCE YDHASDFGIR SGITIPIKTA NGFXSXFTXA SDKPVIDLDR EIDAVAAAAT DATA SEQUENCE IGQIHARISF LXXXXXXXXX AWLDPKEATY LRWIAVGKTX EEIADVEGVK DATA SEQUENCE YNSVRVKLRE AXKRFDVRSK AHLTALAIRR KLI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.232 176.000 0.386 0.000 1.003 2 Q CA 0.000 55.954 55.803 0.252 0.000 1.022 2 Q CB 0.000 28.889 28.738 0.251 0.000 1.108 3 H N 1.362 120.529 119.070 0.163 0.000 2.745 3 H HA 0.086 4.633 4.556 -0.015 0.000 0.373 3 H C 0.736 175.972 175.328 -0.153 0.000 1.226 3 H CA 1.028 57.085 56.048 0.016 0.000 1.435 3 H CB 0.583 30.224 29.762 -0.202 0.000 1.461 3 H HN 0.767 nan 8.280 nan 0.000 0.616 4 W N 3.225 123.777 121.300 -1.247 0.000 2.465 4 W HA -0.078 4.573 4.660 -0.015 0.000 0.268 4 W C 0.708 177.004 176.519 -0.371 0.000 1.242 4 W CA 0.215 56.889 57.345 -1.117 0.000 1.248 4 W CB -0.842 27.708 29.460 -1.517 0.000 1.118 4 W HN 0.459 nan 8.180 nan 0.000 0.587 5 L N 1.117 122.128 121.223 -0.355 0.000 2.093 5 L HA -0.184 4.147 4.340 -0.015 0.000 0.208 5 L C 2.439 179.259 176.870 -0.083 0.000 1.085 5 L CA 1.555 56.258 54.840 -0.229 0.000 0.755 5 L CB -0.717 41.154 42.059 -0.314 0.000 0.904 5 L HN -0.145 nan 8.230 nan 0.000 0.435 6 D N -0.056 120.338 120.400 -0.010 0.000 2.117 6 D HA -0.152 4.479 4.640 -0.015 0.000 0.198 6 D C 2.149 178.501 176.300 0.086 0.000 0.982 6 D CA 0.911 54.943 54.000 0.054 0.000 0.828 6 D CB -0.036 40.844 40.800 0.134 0.000 0.967 6 D HN 0.208 nan 8.370 nan 0.000 0.464 7 K N 0.684 121.162 120.400 0.129 0.000 2.063 7 K HA -0.078 4.233 4.320 -0.015 0.000 0.208 7 K C 2.409 179.041 176.600 0.052 0.000 1.048 7 K CA 0.467 56.853 56.287 0.166 0.000 0.928 7 K CB -0.380 32.279 32.500 0.265 0.000 0.713 7 K HN 0.235 nan 8.250 nan 0.000 0.442 8 L N 0.505 121.726 121.223 -0.003 0.000 2.093 8 L HA -0.157 4.174 4.340 -0.015 0.000 0.208 8 L C 2.442 179.244 176.870 -0.113 0.000 1.085 8 L CA 1.200 55.980 54.840 -0.100 0.000 0.755 8 L CB -0.709 41.240 42.059 -0.184 0.000 0.904 8 L HN 0.173 nan 8.230 nan 0.000 0.435 9 T N -0.864 113.639 114.554 -0.086 0.000 2.788 9 T HA -0.170 4.171 4.350 -0.015 0.000 0.268 9 T C 1.418 176.060 174.700 -0.097 0.000 1.044 9 T CA 1.461 63.507 62.100 -0.089 0.000 1.139 9 T CB -0.188 68.639 68.868 -0.068 0.000 0.867 9 T HN 0.309 nan 8.240 nan 0.000 0.454 10 D N 0.818 121.167 120.400 -0.085 0.000 2.117 10 D HA -0.014 4.617 4.640 -0.015 0.000 0.198 10 D C 1.984 178.211 176.300 -0.122 0.000 0.982 10 D CA 0.520 54.439 54.000 -0.135 0.000 0.828 10 D CB -0.440 40.281 40.800 -0.132 0.000 0.967 10 D HN 0.193 nan 8.370 nan 0.000 0.464 11 L N 0.860 122.025 121.223 -0.096 0.000 2.141 11 L HA -0.018 4.313 4.340 -0.015 0.000 0.209 11 L C 2.008 178.799 176.870 -0.133 0.000 1.094 11 L CA 1.323 56.097 54.840 -0.110 0.000 0.763 11 L CB -0.538 41.456 42.059 -0.107 0.000 0.908 11 L HN -0.043 nan 8.230 nan 0.000 0.437 12 A N -0.962 121.777 122.820 -0.134 0.000 2.178 12 A HA 0.056 4.367 4.320 -0.015 0.000 0.218 12 A C 2.197 179.714 177.584 -0.110 0.000 1.157 12 A CA 1.314 53.270 52.037 -0.135 0.000 0.689 12 A CB -0.773 18.148 19.000 -0.131 0.000 0.787 12 A HN 0.514 nan 8.150 nan 0.000 0.465 13 A N -0.306 122.446 122.820 -0.115 0.000 2.267 13 A HA 0.431 4.743 4.320 -0.015 0.000 0.213 13 A C 1.002 178.514 177.584 -0.120 0.000 1.192 13 A CA 0.131 52.103 52.037 -0.107 0.000 0.851 13 A CB -0.467 18.462 19.000 -0.118 0.000 0.881 13 A HN 0.766 nan 8.150 nan 0.000 0.494 14 I N -2.388 118.101 120.570 -0.136 0.000 2.662 14 I HA 0.380 4.541 4.170 -0.015 0.000 0.291 14 I C -0.205 175.788 176.117 -0.207 0.000 1.046 14 I CA -0.747 60.463 61.300 -0.149 0.000 1.361 14 I CB 0.678 38.594 38.000 -0.141 0.000 1.429 14 I HN -0.035 nan 8.210 nan 0.000 0.558 15 E N 3.209 123.261 120.200 -0.247 0.000 2.351 15 E HA 0.663 5.004 4.350 -0.015 0.000 0.255 15 E C 0.267 176.396 176.600 -0.784 0.000 1.188 15 E CA 0.155 56.280 56.400 -0.459 0.000 0.940 15 E CB 1.041 30.516 29.700 -0.376 0.000 1.094 15 E HN 1.079 nan 8.360 nan 0.000 0.474 16 G N 0.771 108.704 108.800 -1.445 0.000 2.381 16 G HA2 0.014 3.965 3.960 -0.015 0.000 0.672 16 G HA3 0.014 3.965 3.960 -0.015 0.000 0.672 16 G C -1.137 173.258 174.900 -0.842 0.000 1.324 16 G CA -0.315 43.754 45.100 -1.718 0.000 0.975 16 G HN 0.538 nan 8.290 nan 0.000 0.593 17 D N -0.830 119.274 120.400 -0.494 0.000 2.511 17 D HA 0.453 5.085 4.640 -0.015 0.000 0.276 17 D C 1.304 177.534 176.300 -0.116 0.000 1.220 17 D CA -0.009 53.904 54.000 -0.145 0.000 1.077 17 D CB 0.618 41.454 40.800 0.061 0.000 1.126 17 D HN 0.636 nan 8.370 nan 0.000 0.583 18 E N -1.088 119.080 120.200 -0.052 0.000 2.118 18 E HA -0.240 4.102 4.350 -0.015 0.000 0.195 18 E C 1.768 178.355 176.600 -0.021 0.000 0.992 18 E CA 1.110 57.484 56.400 -0.042 0.000 0.804 18 E CB -0.123 29.568 29.700 -0.015 0.000 0.741 18 E HN 0.516 nan 8.360 nan 0.000 0.458 19 C N 0.419 119.720 119.300 0.002 0.000 2.432 19 C HA -0.134 4.318 4.460 -0.015 0.000 0.277 19 C C 2.449 177.441 174.990 0.005 0.000 1.249 19 C CA 0.527 59.557 59.018 0.020 0.000 1.725 19 C CB -1.014 26.753 27.740 0.045 0.000 2.028 19 C HN 0.496 nan 8.230 nan 0.000 0.477 20 I N 0.837 121.394 120.570 -0.022 0.000 2.179 20 I HA -0.155 4.007 4.170 -0.015 0.000 0.242 20 I C 2.544 178.616 176.117 -0.074 0.000 1.088 20 I CA 1.701 62.973 61.300 -0.047 0.000 1.357 20 I CB -1.416 36.519 38.000 -0.109 0.000 1.051 20 I HN 0.414 nan 8.210 nan 0.000 0.409 21 L N 0.391 121.553 121.223 -0.102 0.000 2.012 21 L HA -0.244 4.088 4.340 -0.015 0.000 0.210 21 L C 2.617 179.441 176.870 -0.076 0.000 1.073 21 L CA 1.541 56.315 54.840 -0.110 0.000 0.748 21 L CB -0.580 41.401 42.059 -0.129 0.000 0.891 21 L HN 0.226 nan 8.230 nan 0.000 0.431 22 K N -0.706 119.683 120.400 -0.018 0.000 2.097 22 K HA -0.140 4.171 4.320 -0.015 0.000 0.206 22 K C 2.065 178.687 176.600 0.038 0.000 1.049 22 K CA 1.777 58.097 56.287 0.056 0.000 0.933 22 K CB -0.313 32.255 32.500 0.114 0.000 0.717 22 K HN 0.293 nan 8.250 nan 0.000 0.442 23 T N 0.396 114.960 114.554 0.016 0.000 2.720 23 T HA -0.136 4.206 4.350 -0.015 0.000 0.268 23 T C 1.933 176.625 174.700 -0.014 0.000 1.037 23 T CA 1.613 63.722 62.100 0.016 0.000 1.144 23 T CB -0.492 68.380 68.868 0.005 0.000 0.864 23 T HN 0.499 nan 8.240 nan 0.000 0.444 24 G N 1.011 109.779 108.800 -0.053 0.000 2.402 24 G HA2 -0.079 3.872 3.960 -0.015 0.000 0.216 24 G HA3 -0.079 3.872 3.960 -0.015 0.000 0.216 24 G C 1.514 176.353 174.900 -0.102 0.000 1.162 24 G CA 0.334 45.390 45.100 -0.073 0.000 0.777 24 G HN 0.429 nan 8.290 nan 0.000 0.539 25 L N 0.661 121.763 121.223 -0.201 0.000 2.046 25 L HA -0.049 4.282 4.340 -0.015 0.000 0.208 25 L C 3.414 180.066 176.870 -0.365 0.000 1.077 25 L CA 1.030 55.609 54.840 -0.436 0.000 0.747 25 L CB -0.406 41.094 42.059 -0.931 0.000 0.896 25 L HN 0.301 nan 8.230 nan 0.000 0.432 26 A N -0.032 122.717 122.820 -0.119 0.000 1.902 26 A HA -0.297 4.014 4.320 -0.015 0.000 0.217 26 A C 1.971 179.630 177.584 0.124 0.000 1.181 26 A CA 2.177 54.309 52.037 0.160 0.000 0.623 26 A CB -0.669 18.462 19.000 0.218 0.000 0.818 26 A HN 0.458 nan 8.150 nan 0.000 0.443 27 D N -0.276 120.166 120.400 0.071 0.000 2.144 27 D HA -0.109 4.522 4.640 -0.015 0.000 0.199 27 D C 1.695 178.090 176.300 0.159 0.000 0.984 27 D CA 1.307 55.361 54.000 0.089 0.000 0.834 27 D CB -0.212 40.605 40.800 0.029 0.000 0.955 27 D HN 0.499 nan 8.370 nan 0.000 0.465 28 I N 0.342 121.002 120.570 0.151 0.000 2.202 28 I HA -0.214 3.948 4.170 -0.015 0.000 0.242 28 I C 2.514 178.865 176.117 0.391 0.000 1.091 28 I CA 0.994 62.474 61.300 0.300 0.000 1.368 28 I CB -0.377 37.737 38.000 0.191 0.000 1.058 28 I HN 0.046 nan 8.210 nan 0.000 0.410 29 A N 0.570 123.535 122.820 0.241 0.000 1.883 29 A HA -0.338 3.973 4.320 -0.015 0.000 0.217 29 A C 1.997 179.797 177.584 0.361 0.000 1.186 29 A CA 2.563 54.775 52.037 0.291 0.000 0.624 29 A CB -0.893 18.272 19.000 0.275 0.000 0.822 29 A HN 0.485 nan 8.150 nan 0.000 0.444 30 D N -1.848 118.714 120.400 0.269 0.000 2.097 30 D HA -0.215 4.416 4.640 -0.015 0.000 0.195 30 D C 1.799 178.215 176.300 0.193 0.000 0.989 30 D CA 1.588 55.709 54.000 0.202 0.000 0.827 30 D CB -0.243 40.653 40.800 0.159 0.000 0.966 30 D HN 0.582 nan 8.370 nan 0.000 0.456 31 H N -1.434 117.709 119.070 0.120 0.000 2.457 31 H HA -0.073 4.475 4.556 -0.014 0.000 0.297 31 H C 0.901 176.128 175.328 -0.168 0.000 1.092 31 H CA 1.324 57.364 56.048 -0.014 0.000 1.309 31 H CB -0.205 29.556 29.762 -0.003 0.000 1.382 31 H HN 0.233 nan 8.280 nan 0.000 0.535 32 F N -1.317 118.676 119.950 0.072 0.000 2.641 32 F HA 0.262 4.780 4.527 -0.015 0.000 0.302 32 F C 1.686 177.299 175.800 -0.311 0.000 1.098 32 F CA 0.461 58.432 58.000 -0.048 0.000 1.318 32 F CB 0.758 39.845 39.000 0.145 0.000 1.035 32 F HN 0.289 nan 8.300 nan 0.000 0.551 33 G N -0.105 108.614 108.800 -0.134 0.000 2.132 33 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.234 33 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.234 33 G C 0.000 174.684 174.900 -0.359 0.000 0.989 33 G CA -0.520 44.420 45.100 -0.266 0.000 0.676 33 G HN 0.176 nan 8.290 nan 0.000 0.522 34 F N 0.502 120.453 119.950 0.001 0.000 2.399 34 F HA 0.531 5.049 4.527 -0.015 0.000 0.328 34 F C 1.940 177.746 175.800 0.009 0.000 1.084 34 F CA 0.151 58.135 58.000 -0.027 0.000 1.053 34 F CB 1.465 40.420 39.000 -0.074 0.000 1.209 34 F HN 0.062 nan 8.300 nan 0.000 0.502 35 T N -1.573 113.093 114.554 0.187 0.000 3.088 35 T HA 0.494 4.835 4.350 -0.015 0.000 0.259 35 T C 0.626 175.399 174.700 0.121 0.000 1.122 35 T CA 0.473 62.638 62.100 0.108 0.000 1.095 35 T CB -0.375 68.523 68.868 0.049 0.000 0.930 35 T HN 0.883 nan 8.240 nan 0.000 0.508 36 G N 0.216 109.130 108.800 0.190 0.000 2.349 36 G HA2 0.483 4.435 3.960 -0.015 0.000 0.294 36 G HA3 0.483 4.435 3.960 -0.015 0.000 0.294 36 G C -2.045 173.021 174.900 0.277 0.000 1.380 36 G CA -0.717 44.519 45.100 0.228 0.000 0.811 36 G HN 0.560 nan 8.290 nan 0.000 0.519 37 Y N -1.988 118.384 120.300 0.120 0.000 2.615 37 Y HA 0.907 5.449 4.550 -0.014 0.000 0.341 37 Y C -0.383 175.250 175.900 -0.444 0.000 1.089 37 Y CA -1.471 56.517 58.100 -0.186 0.000 1.049 37 Y CB 1.803 40.105 38.460 -0.262 0.000 1.296 37 Y HN 1.570 nan 8.280 nan 0.000 0.470 38 A N 2.226 124.565 122.820 -0.802 0.000 2.465 38 A HA 0.537 4.849 4.320 -0.015 0.000 0.292 38 A C -2.570 174.688 177.584 -0.543 0.000 1.041 38 A CA -0.618 50.887 52.037 -0.888 0.000 0.718 38 A CB 0.615 18.856 19.000 -1.265 0.000 1.266 38 A HN 0.982 nan 8.150 nan 0.000 0.403 39 Y N 3.296 123.384 120.300 -0.352 0.000 2.341 39 Y HA 0.764 5.306 4.550 -0.014 0.000 0.337 39 Y C -1.261 174.590 175.900 -0.082 0.000 1.014 39 Y CA -0.965 57.085 58.100 -0.085 0.000 1.111 39 Y CB 1.046 39.610 38.460 0.172 0.000 1.194 39 Y HN 0.608 nan 8.280 nan 0.000 0.462 40 L N 6.781 127.574 121.223 -0.718 0.000 2.386 40 L HA 0.388 4.719 4.340 -0.015 0.000 0.271 40 L C -0.996 175.488 176.870 -0.644 0.000 0.993 40 L CA -0.843 53.654 54.840 -0.572 0.000 0.819 40 L CB 2.057 43.907 42.059 -0.349 0.000 1.294 40 L HN 0.695 nan 8.230 nan 0.000 0.414 41 H N 4.604 123.372 119.070 -0.503 0.000 2.481 41 H HA 0.580 5.128 4.556 -0.014 0.000 0.333 41 H C -1.324 173.888 175.328 -0.193 0.000 1.066 41 H CA -0.661 55.220 56.048 -0.279 0.000 1.209 41 H CB 1.646 31.377 29.762 -0.052 0.000 1.445 41 H HN 0.459 nan 8.280 nan 0.000 0.488 42 I N 4.906 125.166 120.570 -0.516 0.000 2.466 42 I HA 0.094 4.256 4.170 -0.015 0.000 0.289 42 I C 0.521 176.279 176.117 -0.599 0.000 1.026 42 I CA -0.450 60.586 61.300 -0.440 0.000 1.078 42 I CB 2.439 40.306 38.000 -0.222 0.000 1.249 42 I HN 0.649 nan 8.210 nan 0.000 0.429 43 Q N 3.005 122.386 119.800 -0.699 0.000 2.387 43 Q HA 0.174 4.505 4.340 -0.015 0.000 0.208 43 Q C 0.406 175.992 176.000 -0.689 0.000 0.935 43 Q CA 0.861 55.893 55.803 -1.285 0.000 0.891 43 Q CB 0.972 28.658 28.738 -1.753 0.000 1.007 43 Q HN 0.748 nan 8.270 nan 0.000 0.548 44 H N -1.642 117.316 119.070 -0.188 0.000 5.252 44 H HA 0.327 4.875 4.556 -0.014 0.000 0.086 44 H C 0.804 176.102 175.328 -0.049 0.000 1.306 44 H CA -0.632 55.400 56.048 -0.028 0.000 0.461 44 H CB 0.996 30.765 29.762 0.011 0.000 1.610 44 H HN -0.244 nan 8.280 nan 0.000 0.098 45 R N 0.853 121.435 120.500 0.135 0.000 2.397 45 R HA 0.105 4.437 4.340 -0.015 0.000 0.241 45 R C -0.487 175.839 176.300 0.043 0.000 0.914 45 R CA 0.006 56.135 56.100 0.047 0.000 1.071 45 R CB 0.348 30.671 30.300 0.038 0.000 1.116 45 R HN 0.295 nan 8.270 nan 0.000 0.524 46 H N 1.373 120.407 119.070 -0.059 0.000 2.604 46 H HA 0.312 4.859 4.556 -0.015 0.000 0.306 46 H C -0.247 175.020 175.328 -0.102 0.000 1.075 46 H CA -0.426 55.581 56.048 -0.067 0.000 1.357 46 H CB 0.358 30.062 29.762 -0.097 0.000 1.426 46 H HN 0.077 nan 8.280 nan 0.000 0.470 47 I N 2.067 122.346 120.570 -0.486 0.000 2.689 47 I HA 0.625 4.786 4.170 -0.015 0.000 0.299 47 I C -0.949 175.022 176.117 -0.244 0.000 1.059 47 I CA -0.904 60.212 61.300 -0.308 0.000 1.055 47 I CB 2.531 40.427 38.000 -0.173 0.000 1.243 47 I HN 0.600 nan 8.210 nan 0.000 0.425 48 T N 1.938 116.428 114.554 -0.105 0.000 2.876 48 T HA 0.896 5.237 4.350 -0.015 0.000 0.289 48 T C -0.496 174.241 174.700 0.062 0.000 1.014 48 T CA -0.732 61.377 62.100 0.014 0.000 0.986 48 T CB 1.820 70.734 68.868 0.077 0.000 1.021 48 T HN 1.075 nan 8.240 nan 0.000 0.458 49 A N 1.671 124.555 122.820 0.107 0.000 2.435 49 A HA 0.808 5.120 4.320 -0.015 0.000 0.304 49 A C -1.007 176.639 177.584 0.104 0.000 1.064 49 A CA -0.889 51.192 52.037 0.074 0.000 0.727 49 A CB 1.920 20.942 19.000 0.036 0.000 1.284 49 A HN 0.914 nan 8.150 nan 0.000 0.415 50 V N 1.634 121.645 119.914 0.162 0.000 2.398 50 V HA 0.700 4.811 4.120 -0.015 0.000 0.282 50 V C -0.077 176.036 176.094 0.031 0.000 1.014 50 V CA 0.030 62.426 62.300 0.160 0.000 0.838 50 V CB 0.931 32.902 31.823 0.248 0.000 1.018 50 V HN 1.138 nan 8.190 nan 0.000 0.432 51 T N 2.423 116.858 114.554 -0.198 0.000 2.821 51 T HA 0.376 4.717 4.350 -0.015 0.000 0.306 51 T C -0.281 174.092 174.700 -0.545 0.000 1.313 51 T CA -0.326 61.352 62.100 -0.703 0.000 1.012 51 T CB 1.878 70.300 68.868 -0.743 0.000 1.298 51 T HN 0.645 nan 8.240 nan 0.000 0.502 52 N N 1.477 119.737 118.700 -0.733 0.000 2.235 52 N HA 0.120 4.851 4.740 -0.015 0.000 0.231 52 N C -0.658 174.812 175.510 -0.067 0.000 1.177 52 N CA -0.360 52.548 53.050 -0.238 0.000 0.874 52 N CB -0.239 38.227 38.487 -0.036 0.000 1.097 52 N HN 0.392 nan 8.380 nan 0.000 0.518 53 Y N 1.862 122.003 120.300 -0.264 0.000 2.550 53 Y HA 0.074 4.615 4.550 -0.015 0.000 0.343 53 Y C 1.464 177.306 175.900 -0.097 0.000 1.245 53 Y CA -0.728 57.290 58.100 -0.137 0.000 1.462 53 Y CB 0.050 38.491 38.460 -0.032 0.000 1.340 53 Y HN 0.098 nan 8.280 nan 0.000 0.604 54 H N 2.451 121.587 119.070 0.111 0.000 3.115 54 H HA -0.094 4.453 4.556 -0.014 0.000 0.324 54 H C 1.386 176.740 175.328 0.044 0.000 1.007 54 H CA 0.496 56.589 56.048 0.076 0.000 1.385 54 H CB 0.730 30.555 29.762 0.105 0.000 1.351 54 H HN 0.532 nan 8.280 nan 0.000 0.592 55 R N 2.877 123.475 120.500 0.163 0.000 2.105 55 R HA -0.190 4.141 4.340 -0.015 0.000 0.239 55 R C 2.250 178.611 176.300 0.100 0.000 1.135 55 R CA 1.976 58.139 56.100 0.104 0.000 0.967 55 R CB -0.311 30.044 30.300 0.091 0.000 0.861 55 R HN 0.764 nan 8.270 nan 0.000 0.442 56 Q N -0.969 118.921 119.800 0.150 0.000 2.084 56 Q HA -0.216 4.115 4.340 -0.015 0.000 0.202 56 Q C 1.855 177.879 176.000 0.040 0.000 0.978 56 Q CA 1.809 57.708 55.803 0.159 0.000 0.844 56 Q CB -0.464 28.475 28.738 0.336 0.000 0.898 56 Q HN 0.669 nan 8.270 nan 0.000 0.426 57 W N 0.900 121.877 121.300 -0.539 0.000 2.418 57 W HA -0.155 4.496 4.660 -0.015 0.000 0.292 57 W C 1.619 178.038 176.519 -0.168 0.000 1.213 57 W CA 1.107 58.020 57.345 -0.719 0.000 1.283 57 W CB 0.058 28.737 29.460 -1.302 0.000 1.119 57 W HN 0.313 nan 8.180 nan 0.000 0.542 58 Q N 0.345 120.082 119.800 -0.105 0.000 2.061 58 Q HA -0.188 4.143 4.340 -0.015 0.000 0.204 58 Q C 2.378 178.421 176.000 0.071 0.000 0.984 58 Q CA 2.278 58.049 55.803 -0.054 0.000 0.846 58 Q CB -0.531 28.256 28.738 0.082 0.000 0.902 58 Q HN 0.108 nan 8.270 nan 0.000 0.421 59 S N 0.212 115.939 115.700 0.046 0.000 2.368 59 S HA -0.140 4.321 4.470 -0.015 0.000 0.225 59 S C 2.077 176.664 174.600 -0.021 0.000 1.030 59 S CA 1.623 59.854 58.200 0.052 0.000 0.999 59 S CB -0.368 62.853 63.200 0.036 0.000 0.844 59 S HN 0.411 nan 8.310 nan 0.000 0.459 60 T N 0.705 115.200 114.554 -0.098 0.000 2.708 60 T HA -0.102 4.239 4.350 -0.015 0.000 0.266 60 T C 1.541 175.918 174.700 -0.538 0.000 1.037 60 T CA 1.303 63.276 62.100 -0.211 0.000 1.146 60 T CB -0.466 68.380 68.868 -0.036 0.000 0.865 60 T HN 0.442 nan 8.240 nan 0.000 0.435 61 Y N 0.684 120.529 120.300 -0.759 0.000 2.165 61 Y HA -0.171 4.370 4.550 -0.014 0.000 0.286 61 Y C 1.873 177.370 175.900 -0.671 0.000 1.155 61 Y CA 1.285 58.892 58.100 -0.822 0.000 1.164 61 Y CB -0.441 37.484 38.460 -0.893 0.000 0.978 61 Y HN 0.181 nan 8.280 nan 0.000 0.513 62 F N 0.127 119.976 119.950 -0.169 0.000 2.128 62 F HA -0.145 4.374 4.527 -0.015 0.000 0.295 62 F C 2.189 177.855 175.800 -0.224 0.000 1.100 62 F CA 1.691 59.602 58.000 -0.149 0.000 1.260 62 F CB -0.692 38.240 39.000 -0.113 0.000 1.009 62 F HN -0.014 nan 8.300 nan 0.000 0.476 63 D N 0.083 120.449 120.400 -0.056 0.000 2.123 63 D HA -0.135 4.496 4.640 -0.015 0.000 0.196 63 D C 1.697 177.861 176.300 -0.226 0.000 0.992 63 D CA 1.248 55.179 54.000 -0.116 0.000 0.833 63 D CB -0.251 40.487 40.800 -0.104 0.000 0.954 63 D HN 0.154 nan 8.370 nan 0.000 0.455 64 K N 0.632 120.753 120.400 -0.463 0.000 2.437 64 K HA 0.100 4.411 4.320 -0.015 0.000 0.198 64 K C -0.081 176.230 176.600 -0.481 0.000 1.024 64 K CA -0.123 55.843 56.287 -0.535 0.000 1.148 64 K CB 0.499 32.454 32.500 -0.908 0.000 0.860 64 K HN 0.150 nan 8.250 nan 0.000 0.515 65 K N 0.684 120.849 120.400 -0.392 0.000 3.278 65 K HA -0.173 4.138 4.320 -0.015 0.000 0.270 65 K C 0.145 176.573 176.600 -0.287 0.000 0.955 65 K CA 0.102 56.225 56.287 -0.274 0.000 0.723 65 K CB -1.407 31.006 32.500 -0.145 0.000 1.382 65 K HN 0.046 nan 8.250 nan 0.000 0.461 66 F N 0.993 120.548 119.950 -0.657 0.000 2.494 66 F HA -0.121 4.398 4.527 -0.015 0.000 0.298 66 F C 2.212 177.487 175.800 -0.875 0.000 1.106 66 F CA 1.629 59.074 58.000 -0.926 0.000 1.452 66 F CB -0.459 37.694 39.000 -1.411 0.000 1.085 66 F HN 0.365 nan 8.300 nan 0.000 0.569 67 E N 0.295 120.241 120.200 -0.422 0.000 2.267 67 E HA -0.170 4.171 4.350 -0.015 0.000 0.197 67 E C 1.896 178.375 176.600 -0.201 0.000 0.998 67 E CA 1.413 57.695 56.400 -0.197 0.000 0.830 67 E CB -0.879 28.756 29.700 -0.107 0.000 0.751 67 E HN 0.206 nan 8.360 nan 0.000 0.491 68 A N -0.227 122.469 122.820 -0.207 0.000 2.218 68 A HA 0.302 4.613 4.320 -0.015 0.000 0.209 68 A C 1.829 179.279 177.584 -0.223 0.000 1.168 68 A CA 0.575 52.511 52.037 -0.168 0.000 0.804 68 A CB -0.080 18.851 19.000 -0.116 0.000 0.834 68 A HN 0.288 nan 8.150 nan 0.000 0.482 69 L N -1.343 119.665 121.223 -0.358 0.000 2.653 69 L HA 0.303 4.634 4.340 -0.015 0.000 0.230 69 L C 0.123 176.529 176.870 -0.774 0.000 1.055 69 L CA 0.357 54.903 54.840 -0.489 0.000 0.880 69 L CB 0.240 41.990 42.059 -0.515 0.000 1.195 69 L HN 0.159 nan 8.230 nan 0.000 0.492 70 D N 1.090 120.891 120.400 -0.997 0.000 2.479 70 D HA -0.010 4.621 4.640 -0.015 0.000 0.257 70 D C -1.645 174.367 176.300 -0.480 0.000 1.230 70 D CA -1.271 52.090 54.000 -1.066 0.000 0.912 70 D CB 1.463 41.946 40.800 -0.528 0.000 1.130 70 D HN 0.136 nan 8.370 nan 0.000 0.515 71 P HA -0.138 nan 4.420 nan 0.000 0.219 71 P C 1.473 178.752 177.300 -0.035 0.000 1.146 71 P CA 0.434 63.466 63.100 -0.112 0.000 0.808 71 P CB 0.366 32.106 31.700 0.067 0.000 0.779 72 V N -0.758 119.113 119.914 -0.070 0.000 2.358 72 V HA -0.171 3.941 4.120 -0.015 0.000 0.246 72 V C 2.381 178.533 176.094 0.096 0.000 1.047 72 V CA 1.644 63.950 62.300 0.010 0.000 1.035 72 V CB -1.119 30.492 31.823 -0.353 0.000 0.658 72 V HN -0.020 nan 8.190 nan 0.000 0.452 73 V N 0.184 120.090 119.914 -0.013 0.000 2.515 73 V HA -0.210 3.902 4.120 -0.015 0.000 0.250 73 V C 2.473 178.559 176.094 -0.013 0.000 1.058 73 V CA 2.003 64.302 62.300 -0.002 0.000 1.064 73 V CB -0.671 31.126 31.823 -0.043 0.000 0.675 73 V HN 0.520 nan 8.190 nan 0.000 0.461 74 K N 1.085 121.450 120.400 -0.057 0.000 2.026 74 K HA -0.161 4.150 4.320 -0.015 0.000 0.208 74 K C 2.212 178.775 176.600 -0.062 0.000 1.048 74 K CA 1.675 57.923 56.287 -0.064 0.000 0.929 74 K CB -0.356 32.093 32.500 -0.085 0.000 0.713 74 K HN 0.384 nan 8.250 nan 0.000 0.439 75 R N -0.291 120.153 120.500 -0.094 0.000 2.075 75 R HA 0.008 4.339 4.340 -0.015 0.000 0.232 75 R C 2.384 178.601 176.300 -0.138 0.000 1.126 75 R CA 1.172 57.130 56.100 -0.237 0.000 0.963 75 R CB -0.531 29.398 30.300 -0.619 0.000 0.858 75 R HN 0.281 nan 8.270 nan 0.000 0.435 76 A N 1.374 124.240 122.820 0.076 0.000 1.902 76 A HA -0.173 4.138 4.320 -0.015 0.000 0.217 76 A C 2.093 179.735 177.584 0.096 0.000 1.181 76 A CA 1.259 53.425 52.037 0.216 0.000 0.623 76 A CB -0.362 18.793 19.000 0.259 0.000 0.818 76 A HN 0.209 nan 8.150 nan 0.000 0.443 77 R N -0.440 120.086 120.500 0.042 0.000 2.115 77 R HA -0.039 4.292 4.340 -0.015 0.000 0.230 77 R C 2.316 178.626 176.300 0.016 0.000 1.111 77 R CA 1.456 57.571 56.100 0.025 0.000 0.976 77 R CB -0.197 30.106 30.300 0.005 0.000 0.870 77 R HN 0.520 nan 8.270 nan 0.000 0.445 78 S N -0.256 115.440 115.700 -0.007 0.000 2.425 78 S HA 0.015 4.476 4.470 -0.015 0.000 0.225 78 S C 0.771 175.367 174.600 -0.007 0.000 1.024 78 S CA 0.408 58.597 58.200 -0.018 0.000 0.951 78 S CB 0.191 63.361 63.200 -0.049 0.000 0.796 78 S HN 0.190 nan 8.310 nan 0.000 0.498 79 R N 1.188 121.691 120.500 0.004 0.000 2.510 79 R HA 0.186 4.517 4.340 -0.015 0.000 0.287 79 R C -1.658 174.714 176.300 0.119 0.000 1.084 79 R CA -0.516 55.607 56.100 0.038 0.000 0.934 79 R CB 0.613 30.909 30.300 -0.008 0.000 1.201 79 R HN -0.140 nan 8.270 nan 0.000 0.431 80 K N 4.483 124.962 120.400 0.132 0.000 2.155 80 K HA 0.132 4.443 4.320 -0.015 0.000 0.240 80 K C -0.698 176.045 176.600 0.238 0.000 1.193 80 K CA -0.006 56.380 56.287 0.165 0.000 1.104 80 K CB -0.214 32.350 32.500 0.107 0.000 1.558 80 K HN 0.490 nan 8.250 nan 0.000 0.313 81 H N 1.050 120.225 119.070 0.176 0.000 3.086 81 H HA 0.205 4.752 4.556 -0.014 0.000 0.353 81 H C -0.777 174.732 175.328 0.301 0.000 1.134 81 H CA -0.738 55.418 56.048 0.181 0.000 1.248 81 H CB 1.432 31.275 29.762 0.135 0.000 1.878 81 H HN 0.411 nan 8.280 nan 0.000 0.527 82 I N 5.564 126.231 120.570 0.160 0.000 2.880 82 I HA 0.021 4.182 4.170 -0.015 0.000 0.296 82 I C -0.837 175.586 176.117 0.510 0.000 1.220 82 I CA 0.608 62.050 61.300 0.236 0.000 1.435 82 I CB -0.294 37.736 38.000 0.051 0.000 1.339 82 I HN 0.451 nan 8.210 nan 0.000 0.583 83 F N 3.746 123.864 119.950 0.279 0.000 2.686 83 F HA 0.644 5.162 4.527 -0.014 0.000 0.311 83 F C -0.870 175.088 175.800 0.265 0.000 1.128 83 F CA -0.822 57.339 58.000 0.268 0.000 0.946 83 F CB 1.016 40.172 39.000 0.261 0.000 1.336 83 F HN 0.458 nan 8.300 nan 0.000 0.457 84 T N -0.130 114.645 114.554 0.369 0.000 2.895 84 T HA 0.714 5.055 4.350 -0.015 0.000 0.283 84 T C -1.144 173.767 174.700 0.353 0.000 1.014 84 T CA -0.495 61.694 62.100 0.148 0.000 1.037 84 T CB 1.575 70.473 68.868 0.050 0.000 1.006 84 T HN 1.040 nan 8.240 nan 0.000 0.468 85 W N 0.417 121.852 121.300 0.226 0.000 2.962 85 W HA 0.764 5.415 4.660 -0.015 0.000 0.341 85 W C -1.270 175.336 176.519 0.145 0.000 1.155 85 W CA -1.368 56.140 57.345 0.272 0.000 1.165 85 W CB 1.273 30.986 29.460 0.421 0.000 1.435 85 W HN 0.843 nan 8.180 nan 0.000 0.546 86 S N -0.101 115.822 115.700 0.373 0.000 2.592 86 S HA 0.419 4.880 4.470 -0.015 0.000 0.275 86 S C 0.540 175.105 174.600 -0.058 0.000 1.169 86 S CA 0.242 58.514 58.200 0.120 0.000 0.958 86 S CB 1.076 64.303 63.200 0.045 0.000 1.095 86 S HN 0.868 nan 8.310 nan 0.000 0.471 87 G N 2.765 111.326 108.800 -0.398 0.000 2.421 87 G HA2 -0.168 3.784 3.960 -0.015 0.000 0.216 87 G HA3 -0.168 3.784 3.960 -0.015 0.000 0.216 87 G C 1.051 175.718 174.900 -0.388 0.000 1.171 87 G CA 1.176 45.626 45.100 -1.084 0.000 0.775 87 G HN 0.832 nan 8.290 nan 0.000 0.543 88 E N -0.219 119.879 120.200 -0.169 0.000 2.023 88 E HA -0.279 4.062 4.350 -0.015 0.000 0.196 88 E C 2.162 178.754 176.600 -0.014 0.000 1.003 88 E CA 1.109 57.472 56.400 -0.062 0.000 0.809 88 E CB -0.509 29.175 29.700 -0.025 0.000 0.755 88 E HN 0.560 nan 8.360 nan 0.000 0.449 89 H N 0.468 119.505 119.070 -0.056 0.000 2.421 89 H HA -0.071 4.476 4.556 -0.014 0.000 0.298 89 H C 1.381 176.712 175.328 0.006 0.000 1.087 89 H CA 1.672 57.712 56.048 -0.013 0.000 1.330 89 H CB 0.262 30.028 29.762 0.007 0.000 1.388 89 H HN 0.325 nan 8.280 nan 0.000 0.526 90 E N -0.077 120.166 120.200 0.072 0.000 2.442 90 E HA -0.045 4.296 4.350 -0.015 0.000 0.195 90 E C 2.126 178.740 176.600 0.024 0.000 1.030 90 E CA -0.302 56.143 56.400 0.075 0.000 0.869 90 E CB 0.308 30.115 29.700 0.178 0.000 0.857 90 E HN 0.225 nan 8.360 nan 0.000 0.505 91 R N 1.137 121.629 120.500 -0.013 0.000 2.196 91 R HA -0.166 4.166 4.340 -0.015 0.000 0.244 91 R C -1.528 174.782 176.300 0.015 0.000 1.121 91 R CA 1.628 57.734 56.100 0.010 0.000 0.930 91 R CB -1.356 28.936 30.300 -0.013 0.000 0.890 91 R HN 0.081 nan 8.270 nan 0.000 0.435 92 P HA -0.017 nan 4.420 nan 0.000 0.266 92 P C -0.625 176.679 177.300 0.008 0.000 1.193 92 P CA 1.763 64.857 63.100 -0.010 0.000 0.770 92 P CB 0.651 32.330 31.700 -0.035 0.000 0.836 93 T N -1.490 113.072 114.554 0.013 0.000 4.331 93 T HA -0.224 4.117 4.350 -0.015 0.000 0.323 93 T C -0.245 174.478 174.700 0.037 0.000 0.836 93 T CA 0.597 62.709 62.100 0.020 0.000 1.985 93 T CB -2.589 66.288 68.868 0.015 0.000 1.919 93 T HN 0.267 nan 8.240 nan 0.000 0.905 94 L N 2.088 123.342 121.223 0.051 0.000 2.319 94 L HA 0.565 4.896 4.340 -0.015 0.000 0.281 94 L C 1.052 177.958 176.870 0.060 0.000 1.005 94 L CA -0.660 54.227 54.840 0.079 0.000 0.828 94 L CB 1.885 44.026 42.059 0.138 0.000 1.227 94 L HN 0.565 nan 8.230 nan 0.000 0.415 95 S N 2.179 117.903 115.700 0.040 0.000 2.549 95 S HA -0.088 4.374 4.470 -0.015 0.000 0.278 95 S C 1.164 175.789 174.600 0.041 0.000 1.344 95 S CA -0.030 58.186 58.200 0.027 0.000 1.025 95 S CB 0.733 63.937 63.200 0.006 0.000 0.851 95 S HN 0.811 nan 8.310 nan 0.000 0.530 96 K N 0.728 121.148 120.400 0.033 0.000 2.152 96 K HA -0.218 4.094 4.320 -0.015 0.000 0.206 96 K C 0.959 177.589 176.600 0.048 0.000 1.048 96 K CA 1.974 58.285 56.287 0.040 0.000 0.933 96 K CB -0.363 32.154 32.500 0.029 0.000 0.721 96 K HN 0.708 nan 8.250 nan 0.000 0.447 97 D N 0.895 121.314 120.400 0.032 0.000 2.137 97 D HA -0.110 4.521 4.640 -0.015 0.000 0.202 97 D C 1.634 177.953 176.300 0.031 0.000 0.970 97 D CA 1.081 55.097 54.000 0.027 0.000 0.837 97 D CB -0.054 40.744 40.800 -0.003 0.000 0.981 97 D HN 0.426 nan 8.370 nan 0.000 0.475 98 E N 0.488 120.700 120.200 0.020 0.000 2.204 98 E HA -0.127 4.214 4.350 -0.015 0.000 0.195 98 E C 2.132 178.853 176.600 0.202 0.000 0.990 98 E CA 0.342 56.766 56.400 0.041 0.000 0.821 98 E CB 0.224 29.948 29.700 0.040 0.000 0.750 98 E HN 0.003 nan 8.360 nan 0.000 0.477 99 R N 0.858 121.463 120.500 0.175 0.000 2.062 99 R HA 0.005 4.336 4.340 -0.015 0.000 0.229 99 R C 2.142 178.550 176.300 0.181 0.000 1.128 99 R CA 1.317 57.538 56.100 0.203 0.000 0.960 99 R CB -0.436 29.939 30.300 0.125 0.000 0.855 99 R HN 0.169 nan 8.270 nan 0.000 0.432 100 A N 0.364 123.264 122.820 0.134 0.000 1.933 100 A HA -0.189 4.122 4.320 -0.015 0.000 0.218 100 A C 2.054 179.729 177.584 0.152 0.000 1.175 100 A CA 1.269 53.379 52.037 0.121 0.000 0.628 100 A CB -0.774 18.287 19.000 0.101 0.000 0.814 100 A HN 0.422 nan 8.150 nan 0.000 0.444 101 F N -0.567 119.353 119.950 -0.048 0.000 2.069 101 F HA -0.233 4.286 4.527 -0.015 0.000 0.298 101 F C 2.121 177.906 175.800 -0.026 0.000 1.113 101 F CA 1.870 59.762 58.000 -0.180 0.000 1.214 101 F CB -0.680 38.036 39.000 -0.473 0.000 0.978 101 F HN 0.330 nan 8.300 nan 0.000 0.474 102 Y N 0.625 120.854 120.300 -0.118 0.000 2.224 102 Y HA -0.239 4.302 4.550 -0.015 0.000 0.289 102 Y C 2.400 178.205 175.900 -0.159 0.000 1.146 102 Y CA 1.116 59.096 58.100 -0.201 0.000 1.182 102 Y CB -0.348 38.126 38.460 0.023 0.000 0.983 102 Y HN 0.101 nan 8.280 nan 0.000 0.524 103 D N -1.350 119.114 120.400 0.107 0.000 2.178 103 D HA -0.189 4.442 4.640 -0.015 0.000 0.202 103 D C 1.815 178.140 176.300 0.042 0.000 0.974 103 D CA 1.375 55.410 54.000 0.058 0.000 0.841 103 D CB -0.363 40.476 40.800 0.065 0.000 0.953 103 D HN 0.382 nan 8.370 nan 0.000 0.478 104 H N 1.129 120.156 119.070 -0.072 0.000 2.363 104 H HA 0.124 4.671 4.556 -0.014 0.000 0.301 104 H C 1.881 177.047 175.328 -0.269 0.000 1.074 104 H CA 1.643 57.670 56.048 -0.036 0.000 1.354 104 H CB -0.308 29.586 29.762 0.219 0.000 1.397 104 H HN 0.029 nan 8.280 nan 0.000 0.516 105 A N -0.633 121.812 122.820 -0.625 0.000 1.972 105 A HA -0.151 4.160 4.320 -0.015 0.000 0.219 105 A C 2.693 179.976 177.584 -0.501 0.000 1.169 105 A CA 1.749 53.123 52.037 -1.106 0.000 0.635 105 A CB -0.979 17.412 19.000 -1.015 0.000 0.810 105 A HN 0.478 nan 8.150 nan 0.000 0.446 106 S N -0.182 115.363 115.700 -0.259 0.000 2.419 106 S HA -0.165 4.296 4.470 -0.015 0.000 0.233 106 S C 1.446 175.920 174.600 -0.209 0.000 1.016 106 S CA 1.461 59.565 58.200 -0.160 0.000 0.974 106 S CB -0.543 62.609 63.200 -0.080 0.000 0.786 106 S HN 0.585 nan 8.310 nan 0.000 0.492 107 D N 0.226 120.455 120.400 -0.285 0.000 2.263 107 D HA -0.048 4.583 4.640 -0.015 0.000 0.208 107 D C 0.718 176.631 176.300 -0.645 0.000 0.971 107 D CA 0.899 54.636 54.000 -0.438 0.000 0.867 107 D CB -0.216 40.282 40.800 -0.503 0.000 0.929 107 D HN 0.521 nan 8.370 nan 0.000 0.492 108 F N -0.483 119.250 119.950 -0.361 0.000 2.664 108 F HA 0.296 4.814 4.527 -0.015 0.000 0.303 108 F C 1.777 177.441 175.800 -0.225 0.000 1.092 108 F CA 0.031 57.818 58.000 -0.354 0.000 1.305 108 F CB 0.447 39.172 39.000 -0.458 0.000 1.054 108 F HN -0.057 nan 8.300 nan 0.000 0.565 109 G N 1.255 109.996 108.800 -0.098 0.000 2.143 109 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.248 109 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.248 109 G C 0.174 175.028 174.900 -0.078 0.000 0.991 109 G CA -0.134 44.928 45.100 -0.064 0.000 0.689 109 G HN 0.358 nan 8.290 nan 0.000 0.522 110 I N 0.357 120.843 120.570 -0.139 0.000 2.316 110 I HA 0.372 4.533 4.170 -0.015 0.000 0.286 110 I C 1.374 177.530 176.117 0.064 0.000 1.107 110 I CA -0.510 60.730 61.300 -0.100 0.000 1.219 110 I CB 0.712 38.518 38.000 -0.323 0.000 1.455 110 I HN 0.104 nan 8.210 nan 0.000 0.498 111 R N 2.185 122.736 120.500 0.084 0.000 2.287 111 R HA 0.204 4.535 4.340 -0.015 0.000 0.197 111 R C 0.292 176.648 176.300 0.094 0.000 0.900 111 R CA 0.160 56.323 56.100 0.106 0.000 1.052 111 R CB 0.658 30.954 30.300 -0.007 0.000 1.117 111 R HN 0.628 nan 8.270 nan 0.000 0.568 112 S N -1.130 114.451 115.700 -0.198 0.000 2.625 112 S HA 0.856 5.318 4.470 -0.015 0.000 0.271 112 S C -0.423 173.355 174.600 -1.370 0.000 1.161 112 S CA -0.452 57.298 58.200 -0.751 0.000 0.820 112 S CB 2.557 65.529 63.200 -0.380 0.000 1.137 112 S HN 0.206 nan 8.310 nan 0.000 0.470 113 G N -0.289 107.349 108.800 -1.936 0.000 2.441 113 G HA2 0.563 4.515 3.960 -0.015 0.000 0.294 113 G HA3 0.563 4.515 3.960 -0.015 0.000 0.294 113 G C -2.151 172.227 174.900 -0.869 0.000 1.393 113 G CA -0.812 43.557 45.100 -1.218 0.000 0.796 113 G HN 0.869 nan 8.290 nan 0.000 0.494 114 I N 0.756 121.154 120.570 -0.288 0.000 2.436 114 I HA 0.504 4.665 4.170 -0.015 0.000 0.289 114 I C -0.462 175.666 176.117 0.018 0.000 1.010 114 I CA -0.565 60.686 61.300 -0.083 0.000 1.098 114 I CB 2.524 40.587 38.000 0.106 0.000 1.266 114 I HN 0.329 nan 8.210 nan 0.000 0.434 115 T N 6.859 121.333 114.554 -0.132 0.000 2.861 115 T HA 0.618 4.959 4.350 -0.015 0.000 0.287 115 T C -0.305 174.319 174.700 -0.126 0.000 1.003 115 T CA -0.368 61.632 62.100 -0.167 0.000 0.977 115 T CB 1.584 70.207 68.868 -0.409 0.000 0.996 115 T HN 0.280 nan 8.240 nan 0.000 0.448 116 I N 5.704 126.336 120.570 0.102 0.000 2.437 116 I HA 0.338 4.499 4.170 -0.015 0.000 0.279 116 I C -2.368 173.855 176.117 0.176 0.000 1.028 116 I CA -2.206 59.186 61.300 0.154 0.000 1.142 116 I CB 1.962 40.073 38.000 0.185 0.000 1.266 116 I HN 0.302 nan 8.210 nan 0.000 0.461 117 P HA 0.587 nan 4.420 nan 0.000 0.296 117 P C -1.002 176.373 177.300 0.126 0.000 1.301 117 P CA -0.484 62.717 63.100 0.168 0.000 0.862 117 P CB 2.118 33.953 31.700 0.225 0.000 1.046 118 I N -1.708 118.912 120.570 0.083 0.000 2.994 118 I HA 0.582 4.743 4.170 -0.015 0.000 0.306 118 I C -0.750 175.376 176.117 0.015 0.000 1.195 118 I CA -1.537 59.791 61.300 0.047 0.000 1.001 118 I CB 2.712 40.728 38.000 0.027 0.000 1.244 118 I HN 0.023 nan 8.210 nan 0.000 0.437 119 K N 2.404 122.810 120.400 0.009 0.000 2.249 119 K HA 0.514 4.825 4.320 -0.015 0.000 0.280 119 K C -0.124 176.454 176.600 -0.038 0.000 1.033 119 K CA -0.358 55.929 56.287 0.001 0.000 0.946 119 K CB 1.537 34.041 32.500 0.008 0.000 1.005 119 K HN 0.864 nan 8.250 nan 0.000 0.469 120 T N -1.886 112.651 114.554 -0.028 0.000 2.773 120 T HA 0.607 4.949 4.350 -0.015 0.000 0.278 120 T C 0.020 174.749 174.700 0.047 0.000 1.011 120 T CA -1.104 60.966 62.100 -0.050 0.000 1.014 120 T CB 1.059 69.814 68.868 -0.189 0.000 1.293 120 T HN 0.541 nan 8.240 nan 0.000 0.554 121 A N 0.426 123.308 122.820 0.103 0.000 2.555 121 A HA 0.345 4.656 4.320 -0.015 0.000 0.233 121 A C 0.748 178.321 177.584 -0.019 0.000 1.060 121 A CA 0.449 52.531 52.037 0.075 0.000 0.759 121 A CB -1.449 17.628 19.000 0.127 0.000 0.995 121 A HN 1.154 nan 8.150 nan 0.000 0.506 122 N N -0.385 118.229 118.700 -0.144 0.000 2.747 122 N HA -0.166 4.565 4.740 -0.015 0.000 0.249 122 N C 0.717 175.782 175.510 -0.741 0.000 1.107 122 N CA 1.448 54.258 53.050 -0.400 0.000 0.707 122 N CB -1.505 36.726 38.487 -0.428 0.000 1.054 122 N HN 2.131 nan 8.380 nan 0.000 0.555 123 G N -1.986 106.578 108.800 -0.394 0.000 2.179 123 G HA2 -0.340 3.612 3.960 -0.015 0.000 0.257 123 G HA3 -0.340 3.612 3.960 -0.015 0.000 0.257 123 G C 0.079 174.810 174.900 -0.282 0.000 1.010 123 G CA 0.611 45.524 45.100 -0.313 0.000 0.736 123 G HN 0.403 nan 8.290 nan 0.000 0.513 132 S N -0.324 115.418 115.700 0.070 0.000 2.570 132 S HA 0.613 5.074 4.470 -0.015 0.000 0.286 132 S C -0.260 174.321 174.600 -0.032 0.000 1.099 132 S CA 0.243 58.465 58.200 0.037 0.000 0.913 132 S CB 1.467 64.660 63.200 -0.012 0.000 1.085 132 S HN 1.032 nan 8.310 nan 0.000 0.480 133 D N 1.806 122.185 120.400 -0.036 0.000 2.349 133 D HA 0.146 4.777 4.640 -0.015 0.000 0.214 133 D C 0.062 176.330 176.300 -0.054 0.000 1.063 133 D CA 0.017 53.991 54.000 -0.043 0.000 0.847 133 D CB -0.036 40.743 40.800 -0.034 0.000 0.933 133 D HN 0.336 nan 8.370 nan 0.000 0.513 134 K N 0.840 121.199 120.400 -0.069 0.000 2.168 134 K HA 0.183 4.494 4.320 -0.015 0.000 0.258 134 K C -1.671 174.887 176.600 -0.071 0.000 1.010 134 K CA -1.554 54.691 56.287 -0.070 0.000 0.929 134 K CB 0.892 33.343 32.500 -0.082 0.000 0.998 134 K HN -0.194 nan 8.250 nan 0.000 0.479 135 P HA -0.160 nan 4.420 nan 0.000 0.215 135 P C -0.196 177.070 177.300 -0.057 0.000 1.153 135 P CA 0.941 64.013 63.100 -0.046 0.000 0.853 135 P CB 0.184 31.867 31.700 -0.028 0.000 0.788 136 V N -5.750 114.124 119.914 -0.067 0.000 3.188 136 V HA 0.431 4.542 4.120 -0.015 0.000 0.305 136 V C -0.866 175.170 176.094 -0.098 0.000 1.232 136 V CA -1.385 60.861 62.300 -0.089 0.000 1.043 136 V CB 2.088 33.873 31.823 -0.063 0.000 1.068 136 V HN -0.310 nan 8.190 nan 0.000 0.439 137 I N 2.327 122.829 120.570 -0.113 0.000 2.312 137 I HA 0.463 4.624 4.170 -0.015 0.000 0.291 137 I C -0.519 175.578 176.117 -0.032 0.000 1.031 137 I CA 0.358 61.618 61.300 -0.067 0.000 1.293 137 I CB 0.719 38.688 38.000 -0.052 0.000 1.403 137 I HN 0.710 nan 8.210 nan 0.000 0.484 138 D N 7.996 128.387 120.400 -0.015 0.000 2.349 138 D HA 0.484 5.115 4.640 -0.015 0.000 0.232 138 D C -0.355 175.964 176.300 0.031 0.000 1.071 138 D CA -0.199 53.802 54.000 0.001 0.000 0.832 138 D CB 2.131 42.927 40.800 -0.006 0.000 1.086 138 D HN 0.292 nan 8.370 nan 0.000 0.504 139 L N 2.285 123.537 121.223 0.048 0.000 2.333 139 L HA 0.273 4.605 4.340 -0.015 0.000 0.280 139 L C 0.992 177.896 176.870 0.057 0.000 1.004 139 L CA -0.798 54.087 54.840 0.075 0.000 0.820 139 L CB 2.025 44.147 42.059 0.104 0.000 1.247 139 L HN 0.096 nan 8.230 nan 0.000 0.416 140 D N 0.931 121.365 120.400 0.058 0.000 2.097 140 D HA -0.050 4.582 4.640 -0.015 0.000 0.197 140 D C 0.819 177.143 176.300 0.040 0.000 0.984 140 D CA 1.405 55.431 54.000 0.043 0.000 0.826 140 D CB 0.274 41.099 40.800 0.042 0.000 0.973 140 D HN 0.320 nan 8.370 nan 0.000 0.460 141 R N 0.963 121.491 120.500 0.046 0.000 2.445 141 R HA 0.184 4.516 4.340 -0.015 0.000 0.308 141 R C -0.477 175.838 176.300 0.026 0.000 0.961 141 R CA -0.450 55.666 56.100 0.027 0.000 0.862 141 R CB 1.184 31.489 30.300 0.010 0.000 1.144 141 R HN -0.062 nan 8.270 nan 0.000 0.447 142 E N 4.230 124.442 120.200 0.021 0.000 2.414 142 E HA -0.012 4.329 4.350 -0.015 0.000 0.263 142 E C -0.415 176.174 176.600 -0.019 0.000 1.000 142 E CA -0.059 56.357 56.400 0.027 0.000 0.914 142 E CB 0.621 30.345 29.700 0.039 0.000 0.948 142 E HN 0.475 nan 8.360 nan 0.000 0.444 143 I N 3.729 124.284 120.570 -0.025 0.000 2.496 143 I HA -0.051 4.111 4.170 -0.015 0.000 0.285 143 I C 0.502 176.549 176.117 -0.118 0.000 1.080 143 I CA -0.265 60.956 61.300 -0.131 0.000 1.404 143 I CB 0.606 38.527 38.000 -0.131 0.000 1.403 143 I HN 0.538 nan 8.210 nan 0.000 0.539 144 D N 5.714 126.014 120.400 -0.167 0.000 2.426 144 D HA 0.020 4.651 4.640 -0.015 0.000 0.261 144 D C 0.966 177.177 176.300 -0.147 0.000 1.245 144 D CA 0.257 54.179 54.000 -0.131 0.000 0.917 144 D CB 1.226 41.941 40.800 -0.141 0.000 1.123 144 D HN 0.639 nan 8.370 nan 0.000 0.508 145 A N 3.699 126.429 122.820 -0.150 0.000 1.940 145 A HA -0.145 4.166 4.320 -0.015 0.000 0.219 145 A C 2.287 179.757 177.584 -0.191 0.000 1.176 145 A CA 1.394 53.266 52.037 -0.274 0.000 0.631 145 A CB -0.360 18.305 19.000 -0.558 0.000 0.814 145 A HN 0.525 nan 8.150 nan 0.000 0.446 146 V N -0.271 119.570 119.914 -0.122 0.000 2.270 146 V HA -0.215 3.897 4.120 -0.015 0.000 0.245 146 V C 3.055 179.097 176.094 -0.087 0.000 1.043 146 V CA 1.909 64.160 62.300 -0.082 0.000 1.014 146 V CB -1.331 30.461 31.823 -0.052 0.000 0.645 146 V HN 0.598 nan 8.190 nan 0.000 0.447 147 A N 0.064 122.820 122.820 -0.105 0.000 1.933 147 A HA -0.120 4.192 4.320 -0.015 0.000 0.218 147 A C 2.418 179.923 177.584 -0.132 0.000 1.175 147 A CA 2.119 54.086 52.037 -0.117 0.000 0.628 147 A CB -0.792 18.120 19.000 -0.146 0.000 0.814 147 A HN 0.580 nan 8.150 nan 0.000 0.444 148 A N -0.094 122.635 122.820 -0.151 0.000 1.902 148 A HA 0.131 4.442 4.320 -0.015 0.000 0.217 148 A C 2.511 180.048 177.584 -0.079 0.000 1.181 148 A CA 2.168 54.123 52.037 -0.136 0.000 0.623 148 A CB -1.019 17.907 19.000 -0.124 0.000 0.818 148 A HN 1.065 nan 8.150 nan 0.000 0.443 149 A N -0.189 122.589 122.820 -0.069 0.000 1.902 149 A HA 0.170 4.481 4.320 -0.015 0.000 0.217 149 A C 2.514 180.081 177.584 -0.029 0.000 1.181 149 A CA 2.088 54.105 52.037 -0.033 0.000 0.623 149 A CB -1.034 17.947 19.000 -0.032 0.000 0.818 149 A HN 1.073 nan 8.150 nan 0.000 0.443 150 A N -0.992 121.801 122.820 -0.044 0.000 1.902 150 A HA -0.097 4.214 4.320 -0.015 0.000 0.217 150 A C 2.313 179.868 177.584 -0.048 0.000 1.181 150 A CA 2.347 54.361 52.037 -0.039 0.000 0.623 150 A CB -1.277 17.697 19.000 -0.045 0.000 0.818 150 A HN 0.431 nan 8.150 nan 0.000 0.443 151 T N 0.472 114.983 114.554 -0.071 0.000 2.708 151 T HA -0.097 4.245 4.350 -0.015 0.000 0.266 151 T C 1.736 176.382 174.700 -0.091 0.000 1.037 151 T CA 1.485 63.529 62.100 -0.094 0.000 1.146 151 T CB -0.271 68.520 68.868 -0.128 0.000 0.865 151 T HN 0.316 nan 8.240 nan 0.000 0.435 152 I N 1.536 122.072 120.570 -0.057 0.000 2.493 152 I HA -0.003 4.158 4.170 -0.015 0.000 0.254 152 I C 2.797 178.940 176.117 0.042 0.000 1.160 152 I CA 0.855 62.149 61.300 -0.009 0.000 1.445 152 I CB -1.891 36.151 38.000 0.071 0.000 1.086 152 I HN 0.286 nan 8.210 nan 0.000 0.433 153 G N 0.547 109.361 108.800 0.025 0.000 2.418 153 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.217 153 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.217 153 G C 1.576 176.494 174.900 0.030 0.000 1.158 153 G CA 0.351 45.480 45.100 0.049 0.000 0.771 153 G HN 0.424 nan 8.290 nan 0.000 0.545 154 Q N -0.413 119.373 119.800 -0.023 0.000 2.079 154 Q HA 0.019 4.350 4.340 -0.015 0.000 0.200 154 Q C 2.613 178.541 176.000 -0.120 0.000 0.974 154 Q CA 0.681 56.448 55.803 -0.060 0.000 0.840 154 Q CB -0.134 28.566 28.738 -0.063 0.000 0.898 154 Q HN 0.341 nan 8.270 nan 0.000 0.430 155 I N 0.706 121.199 120.570 -0.128 0.000 2.226 155 I HA -0.290 3.872 4.170 -0.015 0.000 0.245 155 I C 2.491 178.463 176.117 -0.241 0.000 1.100 155 I CA 1.619 62.801 61.300 -0.198 0.000 1.374 155 I CB -1.300 36.556 38.000 -0.240 0.000 1.057 155 I HN 0.417 nan 8.210 nan 0.000 0.413 156 H N 1.561 120.527 119.070 -0.174 0.000 2.321 156 H HA -0.146 4.401 4.556 -0.014 0.000 0.300 156 H C 2.073 177.201 175.328 -0.333 0.000 1.087 156 H CA 1.959 57.912 56.048 -0.157 0.000 1.319 156 H CB 0.292 30.091 29.762 0.062 0.000 1.379 156 H HN 0.245 nan 8.280 nan 0.000 0.501 157 A N 1.326 123.814 122.820 -0.553 0.000 1.902 157 A HA -0.208 4.103 4.320 -0.015 0.000 0.217 157 A C 2.553 179.372 177.584 -1.276 0.000 1.181 157 A CA 1.795 53.257 52.037 -0.958 0.000 0.623 157 A CB -0.656 18.018 19.000 -0.543 0.000 0.818 157 A HN 0.443 nan 8.150 nan 0.000 0.443 158 R N 0.282 120.405 120.500 -0.628 0.000 2.083 158 R HA -0.074 4.257 4.340 -0.015 0.000 0.237 158 R C 1.770 177.840 176.300 -0.384 0.000 1.137 158 R CA 2.054 57.945 56.100 -0.348 0.000 0.951 158 R CB -0.762 29.412 30.300 -0.210 0.000 0.851 158 R HN 0.558 nan 8.270 nan 0.000 0.434 159 I N 0.445 120.723 120.570 -0.487 0.000 2.252 159 I HA -0.250 3.911 4.170 -0.015 0.000 0.245 159 I C 2.175 178.050 176.117 -0.403 0.000 1.102 159 I CA 1.594 62.629 61.300 -0.443 0.000 1.385 159 I CB -0.408 37.194 38.000 -0.662 0.000 1.064 159 I HN 0.368 nan 8.210 nan 0.000 0.414 160 S N 0.869 116.201 115.700 -0.614 0.000 2.447 160 S HA -0.110 4.351 4.470 -0.015 0.000 0.233 160 S C 1.644 176.100 174.600 -0.241 0.000 1.006 160 S CA 0.830 58.733 58.200 -0.495 0.000 0.957 160 S CB -0.578 62.193 63.200 -0.715 0.000 0.773 160 S HN 0.322 nan 8.310 nan 0.000 0.507 161 F N 1.076 120.918 119.950 -0.179 0.000 2.780 161 F HA 0.464 4.983 4.527 -0.014 0.000 0.299 161 F C 0.933 176.670 175.800 -0.105 0.000 1.146 161 F CA -1.339 56.587 58.000 -0.124 0.000 1.428 161 F CB -0.946 37.980 39.000 -0.123 0.000 1.115 161 F HN 0.160 nan 8.300 nan 0.000 0.583 173 W N 1.063 122.393 121.300 0.050 0.000 2.129 173 W HA 0.586 5.236 4.660 -0.016 0.000 0.349 173 W C 0.267 176.829 176.519 0.071 0.000 1.279 173 W CA -0.478 56.898 57.345 0.051 0.000 1.306 173 W CB 0.399 29.871 29.460 0.019 0.000 1.140 173 W HN 0.389 nan 8.180 nan 0.000 0.613 174 L N 2.101 123.548 121.223 0.373 0.000 2.395 174 L HA 0.130 4.462 4.340 -0.015 0.000 0.269 174 L C 0.317 177.273 176.870 0.143 0.000 1.133 174 L CA -0.719 54.258 54.840 0.227 0.000 0.812 174 L CB 0.263 42.420 42.059 0.163 0.000 1.125 174 L HN 0.453 nan 8.230 nan 0.000 0.452 175 D N 1.476 121.924 120.400 0.079 0.000 2.358 175 D HA 0.162 4.793 4.640 -0.015 0.000 0.244 175 D C -2.070 174.205 176.300 -0.042 0.000 1.163 175 D CA -1.682 52.332 54.000 0.022 0.000 0.945 175 D CB 0.366 41.169 40.800 0.005 0.000 1.152 175 D HN 0.141 nan 8.370 nan 0.000 0.451 176 P HA -0.235 nan 4.420 nan 0.000 0.217 176 P C 0.961 178.136 177.300 -0.209 0.000 1.158 176 P CA 1.950 64.980 63.100 -0.117 0.000 0.887 176 P CB 0.098 31.738 31.700 -0.100 0.000 0.792 177 K N -0.524 119.700 120.400 -0.294 0.000 2.057 177 K HA -0.134 4.177 4.320 -0.015 0.000 0.206 177 K C 2.138 178.351 176.600 -0.645 0.000 1.050 177 K CA 1.306 57.193 56.287 -0.668 0.000 0.935 177 K CB -0.324 31.825 32.500 -0.586 0.000 0.715 177 K HN 0.242 nan 8.250 nan 0.000 0.439 178 E N 0.598 120.644 120.200 -0.256 0.000 2.058 178 E HA -0.217 4.124 4.350 -0.015 0.000 0.194 178 E C 2.075 178.654 176.600 -0.035 0.000 0.997 178 E CA 1.247 57.602 56.400 -0.074 0.000 0.801 178 E CB -0.139 29.578 29.700 0.028 0.000 0.746 178 E HN 0.320 nan 8.360 nan 0.000 0.450 179 A N 0.854 123.642 122.820 -0.054 0.000 1.858 179 A HA -0.176 4.135 4.320 -0.015 0.000 0.216 179 A C 2.428 179.995 177.584 -0.028 0.000 1.190 179 A CA 1.947 53.966 52.037 -0.031 0.000 0.617 179 A CB -0.968 18.004 19.000 -0.046 0.000 0.827 179 A HN 0.175 nan 8.150 nan 0.000 0.443 180 T N -0.912 113.602 114.554 -0.068 0.000 2.684 180 T HA -0.145 4.196 4.350 -0.015 0.000 0.267 180 T C 1.816 176.674 174.700 0.263 0.000 1.036 180 T CA 1.795 63.910 62.100 0.024 0.000 1.148 180 T CB -0.428 68.445 68.868 0.008 0.000 0.863 180 T HN 0.509 nan 8.240 nan 0.000 0.436 181 Y N 0.656 121.031 120.300 0.126 0.000 2.200 181 Y HA 0.096 4.637 4.550 -0.016 0.000 0.290 181 Y C 2.179 178.164 175.900 0.141 0.000 1.137 181 Y CA -0.353 57.844 58.100 0.163 0.000 1.163 181 Y CB -1.285 37.231 38.460 0.094 0.000 0.988 181 Y HN 0.123 nan 8.280 nan 0.000 0.518 182 L N 0.547 121.911 121.223 0.235 0.000 2.083 182 L HA -0.144 4.188 4.340 -0.015 0.000 0.209 182 L C 2.345 179.274 176.870 0.097 0.000 1.083 182 L CA 1.583 56.505 54.840 0.136 0.000 0.752 182 L CB -0.535 41.566 42.059 0.069 0.000 0.899 182 L HN 0.009 nan 8.230 nan 0.000 0.433 183 R N -1.669 118.864 120.500 0.054 0.000 2.096 183 R HA -0.215 4.117 4.340 -0.015 0.000 0.235 183 R C 2.104 178.381 176.300 -0.038 0.000 1.127 183 R CA 1.657 57.729 56.100 -0.047 0.000 0.968 183 R CB -0.452 29.752 30.300 -0.159 0.000 0.861 183 R HN 0.484 nan 8.270 nan 0.000 0.440 184 W N 0.585 121.924 121.300 0.065 0.000 2.436 184 W HA -0.025 4.626 4.660 -0.016 0.000 0.284 184 W C 1.804 178.347 176.519 0.040 0.000 1.225 184 W CA 0.429 57.806 57.345 0.053 0.000 1.271 184 W CB -0.083 29.413 29.460 0.061 0.000 1.114 184 W HN 0.035 nan 8.180 nan 0.000 0.559 185 I N 0.410 121.132 120.570 0.254 0.000 2.286 185 I HA -0.232 3.930 4.170 -0.015 0.000 0.248 185 I C 2.441 178.628 176.117 0.116 0.000 1.115 185 I CA 1.565 62.961 61.300 0.160 0.000 1.392 185 I CB -1.684 36.389 38.000 0.121 0.000 1.065 185 I HN -0.176 nan 8.210 nan 0.000 0.418 186 A N 0.533 123.405 122.820 0.086 0.000 2.125 186 A HA -0.081 4.230 4.320 -0.015 0.000 0.219 186 A C 1.795 179.406 177.584 0.046 0.000 1.156 186 A CA 1.433 53.497 52.037 0.045 0.000 0.671 186 A CB -0.615 18.390 19.000 0.009 0.000 0.794 186 A HN 0.366 nan 8.150 nan 0.000 0.459 187 V N -4.583 115.379 119.914 0.080 0.000 3.099 187 V HA 0.613 4.724 4.120 -0.015 0.000 0.356 187 V C 1.002 177.171 176.094 0.126 0.000 1.364 187 V CA 0.366 62.718 62.300 0.086 0.000 1.229 187 V CB -0.830 31.035 31.823 0.069 0.000 1.227 187 V HN 1.305 nan 8.190 nan 0.000 0.493 188 G N 0.447 109.315 108.800 0.112 0.000 2.176 188 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.253 188 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.253 188 G C 0.163 175.123 174.900 0.100 0.000 0.979 188 G CA 0.237 45.394 45.100 0.095 0.000 0.641 188 G HN 0.615 nan 8.290 nan 0.000 0.530 189 K N 1.732 122.219 120.400 0.145 0.000 2.258 189 K HA 0.588 4.899 4.320 -0.015 0.000 0.264 189 K C 1.331 177.966 176.600 0.058 0.000 1.007 189 K CA 0.505 56.846 56.287 0.090 0.000 0.941 189 K CB 0.625 33.181 32.500 0.093 0.000 0.966 189 K HN 0.466 nan 8.250 nan 0.000 0.480 193 E N 1.325 121.484 120.200 -0.069 0.000 2.150 193 E HA -0.060 4.281 4.350 -0.015 0.000 0.193 193 E C 1.995 178.444 176.600 -0.251 0.000 0.985 193 E CA 0.987 57.301 56.400 -0.143 0.000 0.814 193 E CB 0.133 29.753 29.700 -0.133 0.000 0.752 193 E HN 0.273 nan 8.360 nan 0.000 0.466 194 I N 1.074 121.501 120.570 -0.237 0.000 2.315 194 I HA -0.215 3.946 4.170 -0.015 0.000 0.248 194 I C 2.543 178.479 176.117 -0.302 0.000 1.117 194 I CA 0.724 61.825 61.300 -0.331 0.000 1.404 194 I CB -0.271 37.584 38.000 -0.242 0.000 1.071 194 I HN 0.066 nan 8.210 nan 0.000 0.419 195 A N 0.695 123.392 122.820 -0.205 0.000 1.902 195 A HA -0.218 4.093 4.320 -0.015 0.000 0.217 195 A C 1.970 179.488 177.584 -0.110 0.000 1.181 195 A CA 1.909 53.859 52.037 -0.146 0.000 0.623 195 A CB -0.513 18.465 19.000 -0.037 0.000 0.818 195 A HN 0.349 nan 8.150 nan 0.000 0.443 196 D N -0.554 119.776 120.400 -0.118 0.000 2.097 196 D HA -0.112 4.520 4.640 -0.015 0.000 0.197 196 D C 2.023 178.254 176.300 -0.116 0.000 0.984 196 D CA 1.525 55.466 54.000 -0.099 0.000 0.826 196 D CB -0.644 40.097 40.800 -0.098 0.000 0.973 196 D HN 0.215 nan 8.370 nan 0.000 0.460 197 V N 1.391 121.172 119.914 -0.222 0.000 2.515 197 V HA -0.141 3.970 4.120 -0.015 0.000 0.250 197 V C 1.805 177.829 176.094 -0.117 0.000 1.058 197 V CA 1.602 63.754 62.300 -0.247 0.000 1.064 197 V CB -0.098 31.366 31.823 -0.597 0.000 0.675 197 V HN 0.039 nan 8.190 nan 0.000 0.461 198 E N 0.099 120.234 120.200 -0.108 0.000 2.442 198 E HA 0.144 4.485 4.350 -0.015 0.000 0.195 198 E C 1.584 178.259 176.600 0.124 0.000 1.030 198 E CA 0.755 57.189 56.400 0.057 0.000 0.869 198 E CB -0.060 29.682 29.700 0.071 0.000 0.857 198 E HN 0.727 nan 8.360 nan 0.000 0.505 199 G N 1.645 110.487 108.800 0.069 0.000 2.256 199 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.272 199 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.272 199 G C 0.365 175.364 174.900 0.166 0.000 1.076 199 G CA 0.575 45.740 45.100 0.108 0.000 0.882 199 G HN 0.268 nan 8.290 nan 0.000 0.497 200 V N -4.745 115.211 119.914 0.070 0.000 3.158 200 V HA 0.869 4.981 4.120 -0.015 0.000 0.311 200 V C 0.356 176.458 176.094 0.015 0.000 1.181 200 V CA -1.850 60.486 62.300 0.061 0.000 1.054 200 V CB 1.566 33.407 31.823 0.031 0.000 1.085 200 V HN 0.267 nan 8.190 nan 0.000 0.446 201 K N 0.162 120.575 120.400 0.023 0.000 2.237 201 K HA 0.246 4.558 4.320 -0.015 0.000 0.270 201 K C 0.475 177.086 176.600 0.018 0.000 1.015 201 K CA -0.027 56.280 56.287 0.034 0.000 0.949 201 K CB 0.842 33.368 32.500 0.042 0.000 0.976 201 K HN 0.826 nan 8.250 nan 0.000 0.472 202 Y N 3.280 123.545 120.300 -0.057 0.000 2.151 202 Y HA -0.343 4.198 4.550 -0.016 0.000 0.284 202 Y C 1.409 177.279 175.900 -0.051 0.000 1.166 202 Y CA 1.965 60.023 58.100 -0.069 0.000 1.163 202 Y CB -0.100 38.328 38.460 -0.053 0.000 0.974 202 Y HN 0.633 nan 8.280 nan 0.000 0.511 203 N N -0.131 118.519 118.700 -0.083 0.000 2.223 203 N HA -0.155 4.576 4.740 -0.015 0.000 0.185 203 N C 1.927 177.352 175.510 -0.142 0.000 1.016 203 N CA 1.458 54.417 53.050 -0.151 0.000 0.863 203 N CB -0.416 38.079 38.487 0.012 0.000 0.983 203 N HN 0.379 nan 8.380 nan 0.000 0.429 204 S N -0.062 115.588 115.700 -0.084 0.000 2.383 204 S HA -0.011 4.451 4.470 -0.015 0.000 0.227 204 S C 2.187 176.769 174.600 -0.029 0.000 1.026 204 S CA 0.495 58.682 58.200 -0.021 0.000 0.981 204 S CB -0.050 63.167 63.200 0.029 0.000 0.818 204 S HN 0.085 nan 8.310 nan 0.000 0.472 205 V N 1.870 121.667 119.914 -0.195 0.000 2.307 205 V HA -0.119 3.992 4.120 -0.015 0.000 0.245 205 V C 2.478 178.454 176.094 -0.198 0.000 1.045 205 V CA 1.772 63.892 62.300 -0.300 0.000 1.024 205 V CB -0.583 30.947 31.823 -0.488 0.000 0.651 205 V HN 0.371 nan 8.190 nan 0.000 0.449 206 R N -0.050 120.232 120.500 -0.363 0.000 2.091 206 R HA -0.146 4.185 4.340 -0.015 0.000 0.238 206 R C 2.184 178.407 176.300 -0.128 0.000 1.136 206 R CA 1.826 57.734 56.100 -0.320 0.000 0.959 206 R CB -0.346 29.632 30.300 -0.536 0.000 0.856 206 R HN 0.372 nan 8.270 nan 0.000 0.437 207 V N 1.428 121.287 119.914 -0.092 0.000 2.307 207 V HA -0.215 3.896 4.120 -0.015 0.000 0.245 207 V C 2.303 178.409 176.094 0.021 0.000 1.045 207 V CA 1.657 63.943 62.300 -0.024 0.000 1.024 207 V CB -0.384 31.432 31.823 -0.011 0.000 0.651 207 V HN 0.282 nan 8.190 nan 0.000 0.449 208 K N 0.052 120.491 120.400 0.064 0.000 2.032 208 K HA -0.093 4.218 4.320 -0.015 0.000 0.209 208 K C 2.080 178.744 176.600 0.106 0.000 1.048 208 K CA 1.461 57.813 56.287 0.107 0.000 0.927 208 K CB -0.677 31.951 32.500 0.214 0.000 0.712 208 K HN 0.380 nan 8.250 nan 0.000 0.441 209 L N 0.999 122.289 121.223 0.112 0.000 2.109 209 L HA -0.099 4.233 4.340 -0.015 0.000 0.207 209 L C 2.683 179.593 176.870 0.066 0.000 1.086 209 L CA 1.018 55.917 54.840 0.099 0.000 0.760 209 L CB -0.376 41.736 42.059 0.087 0.000 0.910 209 L HN 0.234 nan 8.230 nan 0.000 0.437 210 R N -0.396 120.126 120.500 0.037 0.000 2.115 210 R HA -0.153 4.178 4.340 -0.015 0.000 0.230 210 R C 1.857 178.179 176.300 0.037 0.000 1.111 210 R CA 1.055 57.174 56.100 0.031 0.000 0.976 210 R CB -0.339 29.969 30.300 0.012 0.000 0.870 210 R HN 0.182 nan 8.270 nan 0.000 0.445 211 E N 1.497 121.719 120.200 0.036 0.000 2.106 211 E HA 0.056 4.398 4.350 -0.015 0.000 0.192 211 E C 0.875 177.501 176.600 0.043 0.000 0.984 211 E CA 0.995 57.411 56.400 0.026 0.000 0.806 211 E CB -0.294 29.418 29.700 0.019 0.000 0.750 211 E HN 0.466 nan 8.360 nan 0.000 0.458 215 R N 0.135 120.583 120.500 -0.086 0.000 2.127 215 R HA -0.013 4.318 4.340 -0.015 0.000 0.238 215 R C 0.940 177.018 176.300 -0.370 0.000 1.134 215 R CA 1.978 57.923 56.100 -0.259 0.000 0.975 215 R CB -0.133 29.931 30.300 -0.393 0.000 0.865 215 R HN 0.140 nan 8.270 nan 0.000 0.447 216 F N 0.563 120.480 119.950 -0.055 0.000 2.693 216 F HA 0.157 4.677 4.527 -0.012 0.000 0.303 216 F C 0.149 175.887 175.800 -0.103 0.000 1.097 216 F CA 0.018 57.970 58.000 -0.081 0.000 1.330 216 F CB 0.175 39.114 39.000 -0.101 0.000 1.067 216 F HN 0.060 nan 8.300 nan 0.000 0.565 217 D N 1.253 121.679 120.400 0.043 0.000 2.697 217 D HA -0.164 4.467 4.640 -0.015 0.000 0.238 217 D C -0.581 175.712 176.300 -0.012 0.000 1.152 217 D CA 0.723 54.732 54.000 0.015 0.000 0.666 217 D CB -0.767 40.041 40.800 0.013 0.000 1.037 217 D HN 0.162 nan 8.370 nan 0.000 0.423 218 V N -2.297 117.591 119.914 -0.044 0.000 2.919 218 V HA 0.673 4.785 4.120 -0.015 0.000 0.316 218 V C 1.224 177.335 176.094 0.029 0.000 1.077 218 V CA -0.780 61.450 62.300 -0.118 0.000 0.977 218 V CB 2.169 33.723 31.823 -0.447 0.000 1.039 218 V HN 0.059 nan 8.190 nan 0.000 0.441 219 R N 1.144 121.714 120.500 0.117 0.000 2.334 219 R HA 0.321 4.652 4.340 -0.015 0.000 0.212 219 R C 0.431 176.786 176.300 0.092 0.000 0.897 219 R CA 0.741 56.898 56.100 0.096 0.000 1.056 219 R CB 0.740 31.097 30.300 0.095 0.000 1.046 219 R HN 0.939 nan 8.270 nan 0.000 0.513 220 S N -1.010 114.761 115.700 0.118 0.000 2.588 220 S HA 0.350 4.811 4.470 -0.015 0.000 0.275 220 S C 0.429 175.086 174.600 0.096 0.000 1.130 220 S CA -1.013 57.245 58.200 0.097 0.000 0.855 220 S CB 2.479 65.735 63.200 0.093 0.000 1.116 220 S HN -0.247 nan 8.310 nan 0.000 0.472 221 K N 1.169 121.613 120.400 0.073 0.000 2.097 221 K HA -0.005 4.306 4.320 -0.015 0.000 0.206 221 K C 2.235 178.876 176.600 0.069 0.000 1.049 221 K CA 1.652 57.977 56.287 0.064 0.000 0.933 221 K CB -1.130 31.406 32.500 0.060 0.000 0.717 221 K HN 0.796 nan 8.250 nan 0.000 0.442 222 A N 0.409 123.274 122.820 0.074 0.000 1.972 222 A HA -0.206 4.106 4.320 -0.015 0.000 0.219 222 A C 2.093 179.740 177.584 0.105 0.000 1.169 222 A CA 1.654 53.731 52.037 0.067 0.000 0.635 222 A CB -0.674 18.354 19.000 0.047 0.000 0.810 222 A HN 0.501 nan 8.150 nan 0.000 0.446 223 H N -1.437 117.634 119.070 0.001 0.000 2.333 223 H HA -0.047 4.510 4.556 0.001 0.000 0.302 223 H C 2.020 177.331 175.328 -0.029 0.000 1.075 223 H CA 1.173 57.217 56.048 -0.007 0.000 1.348 223 H CB 0.003 29.769 29.762 0.007 0.000 1.393 223 H HN 0.359 nan 8.280 nan 0.000 0.509 224 L N 0.678 121.926 121.223 0.042 0.000 2.042 224 L HA -0.165 4.166 4.340 -0.015 0.000 0.210 224 L C 2.254 179.078 176.870 -0.076 0.000 1.076 224 L CA 1.946 56.734 54.840 -0.087 0.000 0.749 224 L CB -0.765 41.270 42.059 -0.041 0.000 0.893 224 L HN 0.255 nan 8.230 nan 0.000 0.432 225 T N -0.310 114.241 114.554 -0.006 0.000 2.708 225 T HA -0.151 4.190 4.350 -0.015 0.000 0.266 225 T C 1.891 176.584 174.700 -0.012 0.000 1.037 225 T CA 1.403 63.498 62.100 -0.008 0.000 1.146 225 T CB -0.522 68.357 68.868 0.019 0.000 0.865 225 T HN 0.535 nan 8.240 nan 0.000 0.435 226 A N 1.132 123.966 122.820 0.023 0.000 1.902 226 A HA 0.035 4.347 4.320 -0.015 0.000 0.217 226 A C 2.300 179.888 177.584 0.007 0.000 1.181 226 A CA 1.330 53.382 52.037 0.024 0.000 0.623 226 A CB -0.855 18.174 19.000 0.049 0.000 0.818 226 A HN 0.507 nan 8.150 nan 0.000 0.443 227 L N -0.759 120.467 121.223 0.004 0.000 2.056 227 L HA -0.093 4.238 4.340 -0.015 0.000 0.207 227 L C 2.717 179.497 176.870 -0.151 0.000 1.078 227 L CA 1.622 56.421 54.840 -0.069 0.000 0.749 227 L CB -0.372 41.598 42.059 -0.148 0.000 0.901 227 L HN 0.360 nan 8.230 nan 0.000 0.433 228 A N 0.318 123.021 122.820 -0.195 0.000 1.902 228 A HA -0.203 4.108 4.320 -0.015 0.000 0.217 228 A C 2.149 179.684 177.584 -0.081 0.000 1.181 228 A CA 2.061 53.988 52.037 -0.183 0.000 0.623 228 A CB -0.832 18.071 19.000 -0.163 0.000 0.818 228 A HN 0.542 nan 8.150 nan 0.000 0.443 229 I N -0.962 119.576 120.570 -0.054 0.000 2.202 229 I HA -0.219 3.943 4.170 -0.015 0.000 0.242 229 I C 2.651 178.755 176.117 -0.020 0.000 1.091 229 I CA 0.919 62.202 61.300 -0.028 0.000 1.368 229 I CB -0.348 37.639 38.000 -0.021 0.000 1.058 229 I HN 0.232 nan 8.210 nan 0.000 0.410 230 R N 1.148 121.634 120.500 -0.022 0.000 2.105 230 R HA -0.124 4.208 4.340 -0.015 0.000 0.239 230 R C 1.964 178.256 176.300 -0.013 0.000 1.135 230 R CA 1.267 57.359 56.100 -0.013 0.000 0.967 230 R CB -0.641 29.654 30.300 -0.008 0.000 0.861 230 R HN 0.433 nan 8.270 nan 0.000 0.442 231 R N 0.808 121.293 120.500 -0.025 0.000 2.320 231 R HA 0.088 4.419 4.340 -0.015 0.000 0.211 231 R C 0.094 176.401 176.300 0.012 0.000 0.931 231 R CA -0.072 56.017 56.100 -0.018 0.000 1.071 231 R CB 0.112 30.387 30.300 -0.042 0.000 1.025 231 R HN 0.100 nan 8.270 nan 0.000 0.495 232 K N -0.087 120.328 120.400 0.025 0.000 3.129 232 K HA -0.185 4.126 4.320 -0.015 0.000 0.273 232 K C 0.471 177.163 176.600 0.154 0.000 1.123 232 K CA 0.346 56.675 56.287 0.070 0.000 0.800 232 K CB -1.488 31.062 32.500 0.083 0.000 1.238 232 K HN 0.251 nan 8.250 nan 0.000 0.492 233 L N -0.184 121.105 121.223 0.110 0.000 2.418 233 L HA 0.211 4.542 4.340 -0.015 0.000 0.218 233 L C 1.183 178.120 176.870 0.112 0.000 1.125 233 L CA 0.661 55.614 54.840 0.189 0.000 0.835 233 L CB 0.002 42.105 42.059 0.074 0.000 0.953 233 L HN 0.237 nan 8.230 nan 0.000 0.454 234 I N 0.000 120.593 120.570 0.038 0.000 2.984 234 I HA 0.000 4.161 4.170 -0.015 0.000 0.288 234 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 234 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494