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 3ohp_1_D DATA FIRST_RESID 2 DATA SEQUENCE KHTVEVMISE QEVAQRIREL GQQITEHYQG SSDLVLVGLL RGSFVFMADL DATA SEQUENCE ARQIHLTHQV DFMTASXXXX XXXXXRDVRI LKDLDDDIKG KDVLLVEDII DATA SEQUENCE DTGNTLNKVK EILALREPKS IRICTLLDKP TRREVDVEVN WVGFEIPDEF DATA SEQUENCE VVGVGIDYAQ KYRHLPYIGK VVPLA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.655 176.600 0.091 0.000 0.988 2 K CA 0.000 56.317 56.287 0.051 0.000 0.838 2 K CB 0.000 32.518 32.500 0.030 0.000 1.064 3 H N -0.959 118.119 119.070 0.013 0.000 2.981 3 H HA 0.819 5.375 4.556 0.001 0.000 0.327 3 H C -0.577 174.729 175.328 -0.038 0.000 1.342 3 H CA -0.110 55.913 56.048 -0.042 0.000 1.123 3 H CB 1.765 31.467 29.762 -0.100 0.000 1.851 3 H HN 0.834 nan 8.280 nan 0.000 0.531 4 T N -0.535 114.062 114.554 0.073 0.000 2.858 4 T HA 0.589 4.939 4.350 0.001 0.000 0.285 4 T C -0.414 174.285 174.700 -0.002 0.000 1.052 4 T CA -0.863 61.259 62.100 0.037 0.000 1.009 4 T CB 1.790 70.647 68.868 -0.019 0.000 1.241 4 T HN 0.418 nan 8.240 nan 0.000 0.542 5 V N 1.011 120.880 119.914 -0.075 0.000 2.540 5 V HA 0.465 4.585 4.120 0.001 0.000 0.302 5 V C -0.340 175.714 176.094 -0.066 0.000 1.035 5 V CA -0.794 61.414 62.300 -0.153 0.000 0.873 5 V CB 1.485 33.127 31.823 -0.302 0.000 0.992 5 V HN 0.863 nan 8.190 nan 0.000 0.428 6 E N 2.402 122.562 120.200 -0.067 0.000 2.214 6 E HA 0.503 4.853 4.350 0.001 0.000 0.274 6 E C -1.028 175.537 176.600 -0.059 0.000 0.977 6 E CA -0.833 55.525 56.400 -0.069 0.000 0.827 6 E CB 2.568 32.224 29.700 -0.072 0.000 1.130 6 E HN 0.446 nan 8.360 nan 0.000 0.394 7 V N 4.031 123.835 119.914 -0.183 0.000 2.479 7 V HA -0.035 4.085 4.120 0.001 0.000 0.281 7 V C 0.884 176.902 176.094 -0.128 0.000 1.031 7 V CA 0.708 62.838 62.300 -0.283 0.000 1.038 7 V CB 0.752 32.259 31.823 -0.528 0.000 0.981 7 V HN 0.827 nan 8.190 nan 0.000 0.478 8 M N 5.003 124.571 119.600 -0.054 0.000 2.691 8 M HA 0.390 4.870 4.480 0.001 0.000 0.261 8 M C 0.068 176.301 176.300 -0.112 0.000 1.227 8 M CA 1.188 56.444 55.300 -0.074 0.000 1.197 8 M CB 0.660 33.224 32.600 -0.060 0.000 1.294 8 M HN 0.450 nan 8.290 nan 0.000 0.508 9 I N 1.118 121.612 120.570 -0.128 0.000 2.478 9 I HA 0.211 4.381 4.170 0.001 0.000 0.287 9 I C 0.007 176.056 176.117 -0.114 0.000 1.042 9 I CA -0.862 60.311 61.300 -0.211 0.000 1.067 9 I CB 2.024 39.724 38.000 -0.500 0.000 1.233 9 I HN 0.147 nan 8.210 nan 0.000 0.431 10 S N 3.414 119.061 115.700 -0.088 0.000 2.584 10 S HA 0.082 4.552 4.470 0.001 0.000 0.270 10 S C 1.109 175.725 174.600 0.027 0.000 1.346 10 S CA -0.264 57.913 58.200 -0.038 0.000 1.018 10 S CB 1.488 64.659 63.200 -0.049 0.000 0.899 10 S HN 0.830 nan 8.310 nan 0.000 0.542 11 E N 0.963 121.212 120.200 0.082 0.000 2.097 11 E HA -0.282 4.068 4.350 0.001 0.000 0.196 11 E C 1.972 178.614 176.600 0.070 0.000 1.000 11 E CA 1.746 58.202 56.400 0.094 0.000 0.804 11 E CB -0.218 29.548 29.700 0.109 0.000 0.740 11 E HN 0.825 nan 8.360 nan 0.000 0.454 12 Q N -0.177 119.655 119.800 0.055 0.000 2.123 12 Q HA -0.151 4.190 4.340 0.001 0.000 0.199 12 Q C 2.108 178.157 176.000 0.082 0.000 0.966 12 Q CA 1.390 57.228 55.803 0.059 0.000 0.845 12 Q CB 0.018 28.781 28.738 0.042 0.000 0.907 12 Q HN 0.422 nan 8.270 nan 0.000 0.439 13 E N 0.184 120.433 120.200 0.082 0.000 2.077 13 E HA -0.161 4.189 4.350 0.001 0.000 0.193 13 E C 2.133 178.897 176.600 0.272 0.000 0.989 13 E CA 1.325 57.816 56.400 0.152 0.000 0.800 13 E CB -0.058 29.709 29.700 0.112 0.000 0.746 13 E HN 0.097 nan 8.360 nan 0.000 0.452 14 V N 1.650 121.666 119.914 0.171 0.000 2.287 14 V HA -0.306 3.814 4.120 0.001 0.000 0.248 14 V C 2.404 178.628 176.094 0.216 0.000 1.053 14 V CA 1.967 64.405 62.300 0.231 0.000 1.027 14 V CB -0.809 31.064 31.823 0.084 0.000 0.646 14 V HN 0.345 nan 8.190 nan 0.000 0.447 15 A N -0.531 122.375 122.820 0.144 0.000 1.883 15 A HA -0.322 3.999 4.320 0.001 0.000 0.217 15 A C 2.180 179.831 177.584 0.112 0.000 1.186 15 A CA 2.342 54.449 52.037 0.117 0.000 0.624 15 A CB -0.600 18.452 19.000 0.087 0.000 0.822 15 A HN 0.547 nan 8.150 nan 0.000 0.444 16 Q N -0.333 119.534 119.800 0.112 0.000 2.050 16 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 16 Q C 2.163 178.205 176.000 0.070 0.000 0.980 16 Q CA 2.171 58.025 55.803 0.085 0.000 0.840 16 Q CB -0.330 28.456 28.738 0.079 0.000 0.898 16 Q HN 0.498 nan 8.270 nan 0.000 0.424 17 R N 0.155 120.712 120.500 0.095 0.000 2.081 17 R HA -0.014 4.327 4.340 0.001 0.000 0.235 17 R C 2.115 178.429 176.300 0.025 0.000 1.131 17 R CA 1.757 57.847 56.100 -0.015 0.000 0.960 17 R CB -0.744 29.448 30.300 -0.179 0.000 0.856 17 R HN 0.483 nan 8.270 nan 0.000 0.436 18 I N -0.110 120.531 120.570 0.118 0.000 2.286 18 I HA -0.245 3.925 4.170 0.001 0.000 0.248 18 I C 2.561 178.711 176.117 0.056 0.000 1.115 18 I CA 1.385 62.775 61.300 0.151 0.000 1.392 18 I CB -0.316 37.816 38.000 0.220 0.000 1.065 18 I HN 0.221 nan 8.210 nan 0.000 0.418 19 R N 1.279 121.806 120.500 0.045 0.000 2.092 19 R HA -0.172 4.169 4.340 0.001 0.000 0.231 19 R C 2.063 178.361 176.300 -0.004 0.000 1.119 19 R CA 1.457 57.569 56.100 0.022 0.000 0.970 19 R CB -0.016 30.311 30.300 0.045 0.000 0.864 19 R HN 0.377 nan 8.270 nan 0.000 0.440 20 E N 0.363 120.559 120.200 -0.006 0.000 2.072 20 E HA -0.176 4.174 4.350 0.001 0.000 0.191 20 E C 2.047 178.610 176.600 -0.062 0.000 0.985 20 E CA 1.296 57.681 56.400 -0.025 0.000 0.801 20 E CB -0.056 29.628 29.700 -0.027 0.000 0.750 20 E HN 0.339 nan 8.360 nan 0.000 0.452 21 L N 0.342 121.525 121.223 -0.067 0.000 2.017 21 L HA -0.133 4.207 4.340 0.001 0.000 0.208 21 L C 2.610 179.332 176.870 -0.246 0.000 1.073 21 L CA 1.315 56.072 54.840 -0.139 0.000 0.745 21 L CB -0.803 41.239 42.059 -0.028 0.000 0.894 21 L HN 0.272 nan 8.230 nan 0.000 0.432 22 G N -0.963 107.729 108.800 -0.179 0.000 2.422 22 G HA2 -0.322 3.638 3.960 0.001 0.000 0.218 22 G HA3 -0.322 3.638 3.960 0.001 0.000 0.218 22 G C 1.501 176.279 174.900 -0.204 0.000 1.146 22 G CA 0.752 45.712 45.100 -0.234 0.000 0.769 22 G HN 0.381 nan 8.290 nan 0.000 0.547 23 Q N -0.156 119.573 119.800 -0.119 0.000 2.050 23 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 23 Q C 2.688 178.637 176.000 -0.085 0.000 0.980 23 Q CA 1.626 57.396 55.803 -0.055 0.000 0.840 23 Q CB -0.165 28.570 28.738 -0.005 0.000 0.898 23 Q HN 0.618 nan 8.270 nan 0.000 0.424 24 Q N -0.088 119.629 119.800 -0.138 0.000 2.084 24 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 24 Q C 2.153 178.002 176.000 -0.253 0.000 0.978 24 Q CA 1.413 57.135 55.803 -0.136 0.000 0.844 24 Q CB -0.104 28.553 28.738 -0.136 0.000 0.898 24 Q HN 0.482 nan 8.270 nan 0.000 0.426 25 I N 0.471 120.740 120.570 -0.502 0.000 2.252 25 I HA -0.239 3.931 4.170 0.001 0.000 0.245 25 I C 2.241 178.302 176.117 -0.093 0.000 1.102 25 I CA 1.129 62.106 61.300 -0.539 0.000 1.385 25 I CB -0.348 37.249 38.000 -0.671 0.000 1.064 25 I HN 0.189 nan 8.210 nan 0.000 0.414 26 T N 0.000 114.495 114.554 -0.100 0.000 2.684 26 T HA -0.264 4.086 4.350 0.001 0.000 0.267 26 T C 1.783 176.508 174.700 0.043 0.000 1.036 26 T CA 1.955 64.052 62.100 -0.006 0.000 1.148 26 T CB -0.260 68.607 68.868 -0.002 0.000 0.863 26 T HN 0.334 nan 8.240 nan 0.000 0.436 27 E N 0.624 120.839 120.200 0.024 0.000 2.051 27 E HA -0.203 4.148 4.350 0.001 0.000 0.192 27 E C 1.929 178.554 176.600 0.041 0.000 0.991 27 E CA 1.808 58.230 56.400 0.037 0.000 0.799 27 E CB -0.423 29.301 29.700 0.040 0.000 0.748 27 E HN 0.722 nan 8.360 nan 0.000 0.449 28 H N -1.437 117.603 119.070 -0.049 0.000 2.353 28 H HA -0.099 4.458 4.556 0.000 0.000 0.300 28 H C 1.039 176.253 175.328 -0.191 0.000 1.090 28 H CA 1.994 57.972 56.048 -0.116 0.000 1.327 28 H CB -0.214 29.484 29.762 -0.107 0.000 1.383 28 H HN 0.306 nan 8.280 nan 0.000 0.508 29 Y N 0.121 120.424 120.300 0.005 0.000 2.461 29 Y HA 0.096 4.647 4.550 0.001 0.000 0.277 29 Y C 0.854 176.720 175.900 -0.056 0.000 1.182 29 Y CA -0.338 57.730 58.100 -0.052 0.000 1.276 29 Y CB 0.086 38.554 38.460 0.013 0.000 1.087 29 Y HN 0.202 nan 8.280 nan 0.000 0.519 30 Q N 0.685 120.517 119.800 0.054 0.000 2.310 30 Q HA 0.160 4.500 4.340 0.001 0.000 0.315 30 Q C 1.324 177.338 176.000 0.024 0.000 1.081 30 Q CA 1.571 57.397 55.803 0.038 0.000 0.981 30 Q CB 0.280 29.027 28.738 0.014 0.000 1.184 30 Q HN 0.636 nan 8.270 nan 0.000 0.389 31 G N 2.179 110.998 108.800 0.032 0.000 2.205 31 G HA2 -0.296 3.665 3.960 0.001 0.000 0.261 31 G HA3 -0.296 3.665 3.960 0.001 0.000 0.261 31 G C 0.149 175.068 174.900 0.032 0.000 0.980 31 G CA 0.448 45.562 45.100 0.023 0.000 0.632 31 G HN 0.986 nan 8.290 nan 0.000 0.533 32 S N 0.288 116.021 115.700 0.055 0.000 2.499 32 S HA 0.617 5.088 4.470 0.001 0.000 0.279 32 S C 1.291 175.917 174.600 0.044 0.000 1.219 32 S CA 0.796 59.032 58.200 0.060 0.000 1.062 32 S CB 1.455 64.724 63.200 0.114 0.000 0.978 32 S HN 1.412 nan 8.310 nan 0.000 0.489 33 S N 2.300 118.018 115.700 0.028 0.000 2.572 33 S HA 0.281 4.752 4.470 0.001 0.000 0.228 33 S C -0.247 174.358 174.600 0.008 0.000 0.963 33 S CA -0.475 57.737 58.200 0.018 0.000 0.939 33 S CB -0.017 63.192 63.200 0.014 0.000 0.804 33 S HN 0.736 nan 8.310 nan 0.000 0.480 34 D N 1.696 122.099 120.400 0.005 0.000 2.788 34 D HA 0.233 4.874 4.640 0.001 0.000 0.289 34 D C -0.496 175.780 176.300 -0.041 0.000 1.340 34 D CA -0.335 53.660 54.000 -0.008 0.000 0.831 34 D CB 0.679 41.482 40.800 0.004 0.000 1.103 34 D HN 0.313 nan 8.370 nan 0.000 0.476 35 L N 1.532 122.709 121.223 -0.076 0.000 2.410 35 L HA 0.235 4.575 4.340 0.001 0.000 0.273 35 L C -0.621 176.181 176.870 -0.113 0.000 1.152 35 L CA -0.022 54.701 54.840 -0.194 0.000 0.855 35 L CB 1.271 43.138 42.059 -0.320 0.000 1.129 35 L HN -0.172 nan 8.230 nan 0.000 0.463 36 V N 7.044 126.871 119.914 -0.146 0.000 2.525 36 V HA 0.450 4.571 4.120 0.001 0.000 0.299 36 V C -0.670 175.345 176.094 -0.132 0.000 1.034 36 V CA -0.692 61.551 62.300 -0.096 0.000 0.863 36 V CB 1.833 33.614 31.823 -0.070 0.000 0.999 36 V HN 0.666 nan 8.190 nan 0.000 0.423 37 L N 6.879 128.028 121.223 -0.123 0.000 2.292 37 L HA 0.622 4.963 4.340 0.001 0.000 0.284 37 L C -0.568 176.190 176.870 -0.187 0.000 1.065 37 L CA -0.695 54.052 54.840 -0.156 0.000 0.806 37 L CB 1.567 43.525 42.059 -0.167 0.000 1.175 37 L HN 0.363 nan 8.230 nan 0.000 0.431 38 V N 2.446 122.274 119.914 -0.143 0.000 2.376 38 V HA 0.486 4.606 4.120 0.001 0.000 0.287 38 V C 0.586 176.638 176.094 -0.070 0.000 1.015 38 V CA -0.464 61.750 62.300 -0.143 0.000 0.834 38 V CB 1.563 33.351 31.823 -0.058 0.000 1.001 38 V HN 0.912 nan 8.190 nan 0.000 0.428 39 G N 4.111 112.856 108.800 -0.093 0.000 2.425 39 G HA2 0.607 4.568 3.960 0.001 0.000 0.302 39 G HA3 0.607 4.568 3.960 0.001 0.000 0.302 39 G C -1.100 173.991 174.900 0.319 0.000 1.159 39 G CA -0.559 44.661 45.100 0.199 0.000 0.865 39 G HN 0.450 nan 8.290 nan 0.000 0.515 40 L N 1.166 122.545 121.223 0.260 0.000 2.264 40 L HA 0.389 4.729 4.340 0.001 0.000 0.289 40 L C 0.447 177.440 176.870 0.204 0.000 1.044 40 L CA -0.180 54.784 54.840 0.207 0.000 0.807 40 L CB 1.283 43.430 42.059 0.146 0.000 1.192 40 L HN 0.319 nan 8.230 nan 0.000 0.425 41 L N 3.721 125.036 121.223 0.154 0.000 2.418 41 L HA 0.353 4.694 4.340 0.001 0.000 0.265 41 L C 1.384 178.289 176.870 0.059 0.000 1.143 41 L CA -0.336 54.543 54.840 0.065 0.000 0.809 41 L CB 0.593 42.623 42.059 -0.048 0.000 1.124 41 L HN 0.604 nan 8.230 nan 0.000 0.456 42 R N 1.134 121.663 120.500 0.048 0.000 2.246 42 R HA 0.019 4.359 4.340 0.001 0.000 0.199 42 R C 1.992 178.419 176.300 0.211 0.000 0.984 42 R CA 0.676 56.803 56.100 0.044 0.000 1.015 42 R CB -0.086 30.211 30.300 -0.006 0.000 0.930 42 R HN 0.961 nan 8.270 nan 0.000 0.475 43 G N 0.662 109.575 108.800 0.187 0.000 2.462 43 G HA2 -0.282 3.678 3.960 0.001 0.000 0.220 43 G HA3 -0.282 3.678 3.960 0.001 0.000 0.220 43 G C 1.378 176.413 174.900 0.226 0.000 1.121 43 G CA 1.154 46.375 45.100 0.201 0.000 0.758 43 G HN 0.429 nan 8.290 nan 0.000 0.559 44 S N 0.539 116.399 115.700 0.266 0.000 2.558 44 S HA 0.073 4.544 4.470 0.001 0.000 0.217 44 S C 1.971 176.748 174.600 0.295 0.000 0.975 44 S CA 0.629 59.003 58.200 0.291 0.000 0.912 44 S CB -0.529 62.854 63.200 0.305 0.000 0.776 44 S HN 0.592 nan 8.310 nan 0.000 0.526 45 F N 1.416 121.456 119.950 0.150 0.000 2.293 45 F HA 0.112 4.640 4.527 0.001 0.000 0.300 45 F C 1.674 177.560 175.800 0.144 0.000 1.086 45 F CA 0.488 58.568 58.000 0.134 0.000 1.375 45 F CB -0.600 38.371 39.000 -0.048 0.000 1.045 45 F HN 0.080 nan 8.300 nan 0.000 0.516 46 V N 0.438 119.931 119.914 -0.702 0.000 2.302 46 V HA -0.194 3.927 4.120 0.001 0.000 0.243 46 V C 2.268 178.316 176.094 -0.076 0.000 1.036 46 V CA 1.712 63.684 62.300 -0.547 0.000 1.020 46 V CB -0.995 30.481 31.823 -0.578 0.000 0.657 46 V HN 0.450 nan 8.190 nan 0.000 0.453 47 F N 1.033 120.906 119.950 -0.127 0.000 2.126 47 F HA -0.259 4.268 4.527 0.000 0.000 0.299 47 F C 2.297 178.101 175.800 0.007 0.000 1.096 47 F CA 2.321 60.303 58.000 -0.030 0.000 1.255 47 F CB -0.510 38.495 39.000 0.009 0.000 0.997 47 F HN 0.190 nan 8.300 nan 0.000 0.479 48 M N 0.953 120.510 119.600 -0.072 0.000 2.080 48 M HA -0.098 4.382 4.480 0.001 0.000 0.260 48 M C 2.234 178.484 176.300 -0.084 0.000 1.068 48 M CA 2.370 57.582 55.300 -0.146 0.000 1.109 48 M CB -0.986 31.676 32.600 0.104 0.000 1.342 48 M HN 0.143 nan 8.290 nan 0.000 0.405 49 A N -0.209 122.618 122.820 0.011 0.000 1.902 49 A HA -0.180 4.140 4.320 0.001 0.000 0.217 49 A C 1.877 179.458 177.584 -0.005 0.000 1.181 49 A CA 2.222 54.279 52.037 0.034 0.000 0.623 49 A CB -1.118 17.916 19.000 0.056 0.000 0.818 49 A HN 0.616 nan 8.150 nan 0.000 0.443 50 D N -0.727 119.665 120.400 -0.014 0.000 2.123 50 D HA -0.061 4.579 4.640 0.001 0.000 0.200 50 D C 1.851 178.122 176.300 -0.049 0.000 0.976 50 D CA 0.986 54.989 54.000 0.004 0.000 0.831 50 D CB -0.387 40.453 40.800 0.066 0.000 0.974 50 D HN 0.327 nan 8.370 nan 0.000 0.469 51 L N 1.069 122.194 121.223 -0.164 0.000 2.017 51 L HA -0.053 4.288 4.340 0.001 0.000 0.208 51 L C 2.105 178.853 176.870 -0.203 0.000 1.073 51 L CA 1.782 56.462 54.840 -0.266 0.000 0.745 51 L CB -0.817 40.867 42.059 -0.625 0.000 0.894 51 L HN -0.018 nan 8.230 nan 0.000 0.432 52 A N -0.385 122.351 122.820 -0.140 0.000 1.940 52 A HA -0.248 4.073 4.320 0.001 0.000 0.219 52 A C 2.391 179.979 177.584 0.007 0.000 1.176 52 A CA 1.963 54.002 52.037 0.005 0.000 0.631 52 A CB -0.626 18.435 19.000 0.102 0.000 0.814 52 A HN 0.537 nan 8.150 nan 0.000 0.446 53 R N -0.898 119.584 120.500 -0.030 0.000 2.280 53 R HA -0.001 4.339 4.340 0.001 0.000 0.207 53 R C 1.202 177.450 176.300 -0.087 0.000 1.043 53 R CA 0.793 56.881 56.100 -0.020 0.000 1.006 53 R CB 0.041 30.348 30.300 0.011 0.000 0.885 53 R HN 0.485 nan 8.270 nan 0.000 0.467 54 Q N -0.063 119.632 119.800 -0.176 0.000 2.282 54 Q HA 0.203 4.543 4.340 0.001 0.000 0.206 54 Q C 0.033 175.663 176.000 -0.616 0.000 0.878 54 Q CA 0.281 55.898 55.803 -0.310 0.000 0.944 54 Q CB 0.886 29.539 28.738 -0.142 0.000 1.100 54 Q HN 0.312 nan 8.270 nan 0.000 0.509 55 I N 2.107 122.395 120.570 -0.469 0.000 2.304 55 I HA 0.098 4.269 4.170 0.001 0.000 0.291 55 I C 0.213 176.128 176.117 -0.335 0.000 1.018 55 I CA -0.411 60.650 61.300 -0.398 0.000 1.260 55 I CB 0.717 38.508 38.000 -0.348 0.000 1.390 55 I HN -0.023 nan 8.210 nan 0.000 0.475 56 H N 7.777 126.855 119.070 0.013 0.000 2.540 56 H HA 0.473 5.029 4.556 0.001 0.000 0.264 56 H C -0.489 174.864 175.328 0.043 0.000 1.427 56 H CA -0.003 56.064 56.048 0.031 0.000 1.103 56 H CB 0.043 29.813 29.762 0.013 0.000 1.572 56 H HN 0.394 nan 8.280 nan 0.000 0.511 57 L N 0.208 121.513 121.223 0.135 0.000 2.409 57 L HA 0.257 4.597 4.340 0.001 0.000 0.262 57 L C 0.347 177.327 176.870 0.183 0.000 0.992 57 L CA -0.810 54.105 54.840 0.126 0.000 0.817 57 L CB 2.526 44.635 42.059 0.083 0.000 1.350 57 L HN 0.008 nan 8.230 nan 0.000 0.411 58 T N 2.341 116.953 114.554 0.097 0.000 2.817 58 T HA 0.250 4.600 4.350 0.001 0.000 0.295 58 T C -0.462 174.284 174.700 0.077 0.000 0.958 58 T CA 0.069 62.191 62.100 0.037 0.000 1.157 58 T CB -0.451 68.421 68.868 0.007 0.000 0.898 58 T HN 0.570 nan 8.240 nan 0.000 0.536 59 H N 1.425 120.454 119.070 -0.068 0.000 2.966 59 H HA 0.503 5.059 4.556 0.000 0.000 0.330 59 H C -1.071 174.202 175.328 -0.091 0.000 1.292 59 H CA -1.142 54.848 56.048 -0.096 0.000 1.127 59 H CB 1.122 30.798 29.762 -0.143 0.000 1.863 59 H HN 0.442 nan 8.280 nan 0.000 0.543 60 Q N 0.388 120.187 119.800 -0.002 0.000 2.204 60 Q HA 0.638 4.978 4.340 0.001 0.000 0.254 60 Q C -0.825 175.150 176.000 -0.042 0.000 0.981 60 Q CA -1.293 54.471 55.803 -0.065 0.000 0.897 60 Q CB 2.907 31.613 28.738 -0.054 0.000 1.273 60 Q HN 0.357 nan 8.270 nan 0.000 0.464 61 V N 0.644 120.493 119.914 -0.109 0.000 2.709 61 V HA 0.491 4.611 4.120 0.001 0.000 0.308 61 V C -0.869 175.052 176.094 -0.288 0.000 1.062 61 V CA -0.647 61.533 62.300 -0.199 0.000 0.901 61 V CB 2.082 33.793 31.823 -0.187 0.000 1.003 61 V HN 0.750 nan 8.190 nan 0.000 0.425 62 D N 1.433 121.551 120.400 -0.471 0.000 2.643 62 D HA 0.668 5.308 4.640 0.001 0.000 0.283 62 D C -1.769 174.113 176.300 -0.698 0.000 1.242 62 D CA -0.207 53.557 54.000 -0.392 0.000 0.863 62 D CB 2.482 43.190 40.800 -0.153 0.000 1.382 62 D HN 0.283 nan 8.370 nan 0.000 0.444 63 F N 0.018 119.982 119.950 0.023 0.000 2.631 63 F HA 0.562 5.089 4.527 -0.000 0.000 0.308 63 F C -0.080 175.735 175.800 0.025 0.000 1.097 63 F CA -0.737 57.282 58.000 0.030 0.000 0.952 63 F CB 2.040 41.058 39.000 0.031 0.000 1.307 63 F HN 0.008 nan 8.300 nan 0.000 0.450 64 M N 1.390 121.139 119.600 0.247 0.000 2.572 64 M HA 0.507 4.987 4.480 0.001 0.000 0.299 64 M C -0.852 175.526 176.300 0.130 0.000 1.205 64 M CA -0.765 54.621 55.300 0.143 0.000 0.876 64 M CB 2.822 35.481 32.600 0.097 0.000 1.728 64 M HN 0.587 nan 8.290 nan 0.000 0.458 65 T N 0.594 115.197 114.554 0.082 0.000 2.840 65 T HA 0.831 5.181 4.350 0.001 0.000 0.287 65 T C -1.081 173.647 174.700 0.046 0.000 0.991 65 T CA -0.549 61.586 62.100 0.060 0.000 0.964 65 T CB 1.115 70.003 68.868 0.033 0.000 0.954 65 T HN 0.769 nan 8.240 nan 0.000 0.438 66 A N 3.882 126.730 122.820 0.047 0.000 2.325 66 A HA 0.796 5.116 4.320 0.001 0.000 0.333 66 A C 0.786 178.388 177.584 0.029 0.000 1.155 66 A CA -0.521 51.538 52.037 0.037 0.000 0.814 66 A CB 0.854 19.879 19.000 0.041 0.000 1.206 66 A HN 1.405 nan 8.150 nan 0.000 0.482 78 D N 2.562 122.966 120.400 0.007 0.000 2.488 78 D HA 0.071 4.711 4.640 0.001 0.000 0.238 78 D C -0.141 176.164 176.300 0.010 0.000 1.138 78 D CA 0.395 54.400 54.000 0.008 0.000 0.873 78 D CB 0.872 41.676 40.800 0.007 0.000 1.183 78 D HN -0.148 nan 8.370 nan 0.000 0.458 79 V N 4.561 124.482 119.914 0.012 0.000 2.397 79 V HA 0.119 4.239 4.120 0.001 0.000 0.262 79 V C 0.928 177.031 176.094 0.015 0.000 1.047 79 V CA 0.054 62.363 62.300 0.015 0.000 1.003 79 V CB -0.198 31.636 31.823 0.017 0.000 1.037 79 V HN 0.299 nan 8.190 nan 0.000 0.480 80 R N 4.257 124.766 120.500 0.015 0.000 2.720 80 R HA 0.669 5.009 4.340 0.001 0.000 0.272 80 R C -0.739 175.572 176.300 0.019 0.000 0.991 80 R CA -0.884 55.225 56.100 0.015 0.000 1.010 80 R CB 2.039 32.346 30.300 0.012 0.000 1.141 80 R HN 0.540 nan 8.270 nan 0.000 0.494 81 I N 3.297 123.878 120.570 0.019 0.000 2.306 81 I HA 0.073 4.243 4.170 0.001 0.000 0.288 81 I C 1.007 177.136 176.117 0.020 0.000 1.036 81 I CA -0.033 61.281 61.300 0.023 0.000 1.221 81 I CB 0.936 38.950 38.000 0.023 0.000 1.385 81 I HN 0.489 nan 8.210 nan 0.000 0.472 82 L N 4.401 125.636 121.223 0.021 0.000 2.249 82 L HA 0.139 4.479 4.340 0.001 0.000 0.207 82 L C 0.706 177.586 176.870 0.017 0.000 1.090 82 L CA 0.748 55.597 54.840 0.015 0.000 0.802 82 L CB -0.301 41.764 42.059 0.011 0.000 0.947 82 L HN 0.425 nan 8.230 nan 0.000 0.453 83 K N 0.208 120.623 120.400 0.026 0.000 2.565 83 K HA 0.281 4.601 4.320 0.001 0.000 0.249 83 K C -1.354 175.273 176.600 0.045 0.000 0.958 83 K CA -0.435 55.871 56.287 0.032 0.000 0.806 83 K CB 1.438 33.957 32.500 0.032 0.000 1.194 83 K HN -0.214 nan 8.250 nan 0.000 0.434 84 D N 2.395 122.818 120.400 0.039 0.000 2.432 84 D HA 0.245 4.885 4.640 0.001 0.000 0.258 84 D C -0.093 176.237 176.300 0.050 0.000 1.146 84 D CA -0.473 53.552 54.000 0.041 0.000 1.015 84 D CB 0.814 41.631 40.800 0.029 0.000 1.107 84 D HN 0.384 nan 8.370 nan 0.000 0.529 85 L N 1.862 123.111 121.223 0.043 0.000 2.516 85 L HA -0.064 4.276 4.340 0.001 0.000 0.288 85 L C 1.565 178.454 176.870 0.031 0.000 1.246 85 L CA 0.769 55.630 54.840 0.036 0.000 0.844 85 L CB -0.045 42.024 42.059 0.017 0.000 1.106 85 L HN 0.403 nan 8.230 nan 0.000 0.509 86 D N 0.065 120.483 120.400 0.031 0.000 2.271 86 D HA 0.011 4.651 4.640 0.001 0.000 0.206 86 D C -0.005 176.302 176.300 0.012 0.000 0.967 86 D CA 0.807 54.821 54.000 0.024 0.000 0.867 86 D CB 0.475 41.293 40.800 0.030 0.000 0.960 86 D HN 0.525 nan 8.370 nan 0.000 0.509 87 D N 0.676 121.079 120.400 0.004 0.000 2.374 87 D HA 0.185 4.825 4.640 0.001 0.000 0.239 87 D C -0.407 175.891 176.300 -0.003 0.000 0.991 87 D CA -0.512 53.487 54.000 -0.002 0.000 0.960 87 D CB 1.613 42.407 40.800 -0.010 0.000 1.284 87 D HN -0.227 nan 8.370 nan 0.000 0.512 88 D N 0.347 120.745 120.400 -0.002 0.000 2.399 88 D HA 0.145 4.785 4.640 0.001 0.000 0.241 88 D C 1.145 177.443 176.300 -0.004 0.000 1.133 88 D CA 0.036 54.036 54.000 -0.001 0.000 0.890 88 D CB 0.905 41.705 40.800 0.000 0.000 1.201 88 D HN 0.383 nan 8.370 nan 0.000 0.432 89 I N -1.803 118.766 120.570 -0.000 0.000 4.240 89 I HA 0.231 4.402 4.170 0.001 0.000 0.331 89 I C 0.632 176.752 176.117 0.005 0.000 1.381 89 I CA -0.554 60.746 61.300 -0.001 0.000 1.136 89 I CB 0.197 38.197 38.000 -0.001 0.000 1.137 89 I HN -0.002 nan 8.210 nan 0.000 0.411 90 K N 2.757 123.161 120.400 0.006 0.000 2.504 90 K HA 0.131 4.452 4.320 0.001 0.000 0.278 90 K C 1.320 177.926 176.600 0.010 0.000 1.025 90 K CA 1.498 57.790 56.287 0.009 0.000 1.093 90 K CB 0.029 32.533 32.500 0.008 0.000 0.873 90 K HN 0.568 nan 8.250 nan 0.000 0.483 91 G N 3.023 111.832 108.800 0.015 0.000 2.168 91 G HA2 -0.301 3.659 3.960 0.001 0.000 0.263 91 G HA3 -0.301 3.659 3.960 0.001 0.000 0.263 91 G C -0.282 174.630 174.900 0.020 0.000 0.977 91 G CA 0.636 45.746 45.100 0.017 0.000 0.659 91 G HN 0.592 nan 8.290 nan 0.000 0.533 92 K N 0.242 120.653 120.400 0.018 0.000 2.166 92 K HA 0.428 4.749 4.320 0.001 0.000 0.245 92 K C -0.929 175.689 176.600 0.031 0.000 0.967 92 K CA -0.924 55.372 56.287 0.015 0.000 0.863 92 K CB 1.085 33.583 32.500 -0.003 0.000 1.107 92 K HN 0.025 nan 8.250 nan 0.000 0.436 93 D N 1.994 122.410 120.400 0.028 0.000 2.347 93 D HA 0.147 4.788 4.640 0.001 0.000 0.235 93 D C -0.593 175.692 176.300 -0.026 0.000 1.149 93 D CA -0.116 53.921 54.000 0.062 0.000 0.850 93 D CB 1.289 42.159 40.800 0.117 0.000 1.061 93 D HN 0.030 nan 8.370 nan 0.000 0.487 94 V N 3.823 123.754 119.914 0.028 0.000 2.427 94 V HA 0.306 4.426 4.120 0.001 0.000 0.286 94 V C 0.318 176.434 176.094 0.037 0.000 1.034 94 V CA -0.759 61.539 62.300 -0.002 0.000 0.893 94 V CB 2.164 33.997 31.823 0.017 0.000 0.982 94 V HN 0.386 nan 8.190 nan 0.000 0.452 95 L N 5.680 126.893 121.223 -0.016 0.000 2.318 95 L HA 0.449 4.789 4.340 0.001 0.000 0.277 95 L C -1.002 175.888 176.870 0.034 0.000 1.008 95 L CA -0.787 54.088 54.840 0.057 0.000 0.846 95 L CB 1.361 43.420 42.059 0.001 0.000 1.220 95 L HN 0.441 nan 8.230 nan 0.000 0.423 96 L N 5.249 126.516 121.223 0.074 0.000 2.410 96 L HA 0.271 4.611 4.340 0.001 0.000 0.273 96 L C -0.054 176.875 176.870 0.098 0.000 1.152 96 L CA 0.292 55.173 54.840 0.068 0.000 0.855 96 L CB 1.450 43.555 42.059 0.077 0.000 1.129 96 L HN 0.220 nan 8.230 nan 0.000 0.463 97 V N 3.833 123.799 119.914 0.088 0.000 2.409 97 V HA 0.492 4.612 4.120 0.001 0.000 0.291 97 V C -0.230 175.997 176.094 0.220 0.000 1.020 97 V CA -0.738 61.637 62.300 0.126 0.000 0.848 97 V CB 1.863 33.678 31.823 -0.014 0.000 0.990 97 V HN 0.734 nan 8.190 nan 0.000 0.430 98 E N 2.463 122.855 120.200 0.321 0.000 2.266 98 E HA 0.387 4.737 4.350 0.001 0.000 0.268 98 E C 0.311 177.090 176.600 0.298 0.000 0.879 98 E CA -0.562 55.996 56.400 0.265 0.000 0.762 98 E CB 1.797 31.604 29.700 0.179 0.000 1.199 98 E HN 0.700 nan 8.360 nan 0.000 0.422 99 D N 3.941 124.464 120.400 0.205 0.000 2.091 99 D HA -0.058 4.583 4.640 0.001 0.000 0.199 99 D C 0.784 177.082 176.300 -0.003 0.000 0.980 99 D CA 0.797 54.849 54.000 0.087 0.000 0.831 99 D CB 0.267 41.118 40.800 0.086 0.000 0.987 99 D HN 0.388 nan 8.370 nan 0.000 0.460 100 I N -0.969 119.625 120.570 0.039 0.000 2.769 100 I HA 0.430 4.601 4.170 0.001 0.000 0.298 100 I C -1.578 174.563 176.117 0.039 0.000 1.128 100 I CA -1.166 60.147 61.300 0.021 0.000 1.031 100 I CB 2.473 40.482 38.000 0.015 0.000 1.235 100 I HN -0.188 nan 8.210 nan 0.000 0.423 101 I N 6.396 126.984 120.570 0.031 0.000 2.418 101 I HA 0.347 4.518 4.170 0.001 0.000 0.287 101 I C -0.770 175.358 176.117 0.018 0.000 1.008 101 I CA -0.267 61.052 61.300 0.031 0.000 1.104 101 I CB 1.623 39.644 38.000 0.035 0.000 1.264 101 I HN 0.701 nan 8.210 nan 0.000 0.438 102 D N 1.659 122.067 120.400 0.014 0.000 3.061 102 D HA -0.031 4.610 4.640 0.001 0.000 0.243 102 D C 1.622 177.923 176.300 0.001 0.000 1.572 102 D CA 0.732 54.734 54.000 0.003 0.000 1.269 102 D CB -0.344 40.453 40.800 -0.005 0.000 1.023 102 D HN 0.438 nan 8.370 nan 0.000 0.280 103 T N -3.521 111.034 114.554 0.001 0.000 2.985 103 T HA 0.304 4.655 4.350 0.001 0.000 0.266 103 T C 1.969 176.672 174.700 0.005 0.000 1.076 103 T CA 1.217 63.318 62.100 0.000 0.000 1.135 103 T CB -0.354 68.514 68.868 -0.001 0.000 0.890 103 T HN 0.716 nan 8.240 nan 0.000 0.480 104 G N 1.436 110.243 108.800 0.011 0.000 2.225 104 G HA2 -0.382 3.578 3.960 0.001 0.000 0.254 104 G HA3 -0.382 3.578 3.960 0.001 0.000 0.254 104 G C 0.820 175.729 174.900 0.015 0.000 0.988 104 G CA 0.564 45.672 45.100 0.014 0.000 0.625 104 G HN 0.591 nan 8.290 nan 0.000 0.527 105 N N 0.216 118.923 118.700 0.012 0.000 2.043 105 N HA -0.068 4.672 4.740 0.001 0.000 0.193 105 N C 2.289 177.809 175.510 0.017 0.000 1.037 105 N CA 2.158 55.215 53.050 0.012 0.000 0.851 105 N CB -0.302 38.191 38.487 0.009 0.000 1.027 105 N HN 0.446 nan 8.380 nan 0.000 0.422 106 T N 0.982 115.549 114.554 0.022 0.000 2.737 106 T HA -0.085 4.266 4.350 0.001 0.000 0.265 106 T C 1.845 176.564 174.700 0.032 0.000 1.038 106 T CA 0.622 62.739 62.100 0.027 0.000 1.144 106 T CB -0.368 68.520 68.868 0.032 0.000 0.866 106 T HN 0.075 nan 8.240 nan 0.000 0.434 107 L N 2.119 123.364 121.223 0.036 0.000 2.046 107 L HA -0.059 4.282 4.340 0.001 0.000 0.208 107 L C 2.151 179.039 176.870 0.031 0.000 1.077 107 L CA 1.711 56.575 54.840 0.040 0.000 0.747 107 L CB -0.940 41.146 42.059 0.044 0.000 0.896 107 L HN 0.203 nan 8.230 nan 0.000 0.432 108 N N -0.783 117.930 118.700 0.023 0.000 2.104 108 N HA -0.227 4.513 4.740 0.001 0.000 0.190 108 N C 1.758 177.279 175.510 0.017 0.000 1.024 108 N CA 1.511 54.571 53.050 0.017 0.000 0.853 108 N CB -0.003 38.491 38.487 0.011 0.000 1.008 108 N HN 0.152 nan 8.380 nan 0.000 0.424 109 K N 0.011 120.423 120.400 0.019 0.000 2.103 109 K HA 0.037 4.357 4.320 0.001 0.000 0.204 109 K C 2.022 178.636 176.600 0.022 0.000 1.052 109 K CA 0.503 56.801 56.287 0.018 0.000 0.945 109 K CB -0.655 31.856 32.500 0.017 0.000 0.722 109 K HN 0.123 nan 8.250 nan 0.000 0.443 110 V N 1.838 121.768 119.914 0.028 0.000 2.295 110 V HA -0.240 3.880 4.120 0.001 0.000 0.246 110 V C 2.569 178.681 176.094 0.029 0.000 1.049 110 V CA 1.708 64.027 62.300 0.032 0.000 1.024 110 V CB -0.385 31.463 31.823 0.042 0.000 0.648 110 V HN 0.354 nan 8.190 nan 0.000 0.447 111 K N -0.060 120.357 120.400 0.028 0.000 2.032 111 K HA -0.249 4.071 4.320 0.001 0.000 0.209 111 K C 2.173 178.785 176.600 0.020 0.000 1.048 111 K CA 2.058 58.360 56.287 0.025 0.000 0.927 111 K CB -0.162 32.352 32.500 0.022 0.000 0.712 111 K HN 0.572 nan 8.250 nan 0.000 0.441 112 E N 0.374 120.584 120.200 0.017 0.000 2.085 112 E HA -0.204 4.147 4.350 0.001 0.000 0.194 112 E C 2.109 178.718 176.600 0.015 0.000 0.994 112 E CA 1.409 57.818 56.400 0.014 0.000 0.801 112 E CB -0.129 29.578 29.700 0.012 0.000 0.743 112 E HN 0.364 nan 8.360 nan 0.000 0.453 113 I N 0.966 121.546 120.570 0.017 0.000 2.179 113 I HA -0.298 3.873 4.170 0.001 0.000 0.242 113 I C 2.366 178.494 176.117 0.017 0.000 1.088 113 I CA 1.105 62.415 61.300 0.017 0.000 1.357 113 I CB -0.194 37.817 38.000 0.020 0.000 1.051 113 I HN 0.117 nan 8.210 nan 0.000 0.409 114 L N 0.329 121.564 121.223 0.020 0.000 2.093 114 L HA -0.152 4.189 4.340 0.001 0.000 0.208 114 L C 2.845 179.726 176.870 0.018 0.000 1.085 114 L CA 1.028 55.880 54.840 0.019 0.000 0.755 114 L CB -0.749 41.323 42.059 0.022 0.000 0.904 114 L HN 0.232 nan 8.230 nan 0.000 0.435 115 A N 0.498 123.329 122.820 0.018 0.000 1.986 115 A HA -0.207 4.114 4.320 0.001 0.000 0.220 115 A C 2.212 179.805 177.584 0.015 0.000 1.171 115 A CA 1.507 53.554 52.037 0.017 0.000 0.640 115 A CB -0.784 18.225 19.000 0.015 0.000 0.811 115 A HN 0.414 nan 8.150 nan 0.000 0.451 116 L N -1.335 119.896 121.223 0.013 0.000 2.349 116 L HA -0.159 4.181 4.340 0.001 0.000 0.220 116 L C 2.395 179.272 176.870 0.011 0.000 1.130 116 L CA 1.073 55.920 54.840 0.012 0.000 0.791 116 L CB -0.386 41.680 42.059 0.011 0.000 0.918 116 L HN 0.371 nan 8.230 nan 0.000 0.444 117 R N 0.063 120.571 120.500 0.013 0.000 2.310 117 R HA 0.052 4.392 4.340 0.001 0.000 0.202 117 R C -0.113 176.194 176.300 0.012 0.000 0.933 117 R CA -0.039 56.068 56.100 0.012 0.000 1.054 117 R CB 0.105 30.412 30.300 0.011 0.000 0.985 117 R HN 0.249 nan 8.270 nan 0.000 0.489 118 E N 0.216 120.424 120.200 0.014 0.000 2.358 118 E HA -0.123 4.227 4.350 0.001 0.000 0.246 118 E C -2.396 174.215 176.600 0.018 0.000 1.127 118 E CA -0.144 56.265 56.400 0.015 0.000 0.726 118 E CB -0.986 28.722 29.700 0.013 0.000 1.272 118 E HN 0.325 nan 8.360 nan 0.000 0.390 119 P HA -0.090 nan 4.420 nan 0.000 0.271 119 P C 0.532 177.852 177.300 0.033 0.000 1.233 119 P CA 0.069 63.184 63.100 0.026 0.000 0.789 119 P CB 0.841 32.559 31.700 0.030 0.000 0.951 120 K N 0.346 120.770 120.400 0.040 0.000 2.148 120 K HA -0.026 4.294 4.320 0.001 0.000 0.204 120 K C 0.493 177.132 176.600 0.065 0.000 1.050 120 K CA 1.137 57.453 56.287 0.048 0.000 0.942 120 K CB 0.038 32.570 32.500 0.053 0.000 0.724 120 K HN 0.701 nan 8.250 nan 0.000 0.446 121 S N -0.892 114.858 115.700 0.083 0.000 2.567 121 S HA 0.518 4.988 4.470 0.001 0.000 0.270 121 S C -0.869 173.794 174.600 0.105 0.000 1.152 121 S CA -1.144 57.118 58.200 0.103 0.000 0.835 121 S CB 1.448 64.745 63.200 0.162 0.000 1.115 121 S HN 0.080 nan 8.310 nan 0.000 0.459 122 I N 1.280 121.905 120.570 0.091 0.000 2.499 122 I HA 0.577 4.747 4.170 0.001 0.000 0.288 122 I C -0.175 175.993 176.117 0.085 0.000 1.048 122 I CA -0.658 60.693 61.300 0.086 0.000 1.062 122 I CB 2.175 40.206 38.000 0.051 0.000 1.238 122 I HN 0.571 nan 8.210 nan 0.000 0.426 123 R N 5.582 126.156 120.500 0.125 0.000 2.912 123 R HA 0.784 5.124 4.340 0.001 0.000 0.262 123 R C -1.262 175.105 176.300 0.112 0.000 1.057 123 R CA -1.106 55.044 56.100 0.083 0.000 0.981 123 R CB 2.968 33.340 30.300 0.119 0.000 1.201 123 R HN 0.466 nan 8.270 nan 0.000 0.484 124 I N 0.976 121.587 120.570 0.068 0.000 2.545 124 I HA 0.388 4.559 4.170 0.001 0.000 0.292 124 I C -0.538 175.698 176.117 0.198 0.000 1.040 124 I CA -0.887 60.483 61.300 0.117 0.000 1.068 124 I CB 2.131 40.169 38.000 0.062 0.000 1.251 124 I HN 0.699 nan 8.210 nan 0.000 0.424 125 C N 2.398 121.866 119.300 0.280 0.000 2.481 125 C HA 0.843 5.304 4.460 0.001 0.000 0.324 125 C C -0.303 174.923 174.990 0.392 0.000 1.170 125 C CA -0.408 58.840 59.018 0.384 0.000 1.361 125 C CB 0.876 28.896 27.740 0.466 0.000 1.977 125 C HN 0.864 nan 8.230 nan 0.000 0.459 126 T N 2.527 117.270 114.554 0.314 0.000 2.893 126 T HA 0.495 4.845 4.350 0.001 0.000 0.291 126 T C 0.500 175.157 174.700 -0.072 0.000 1.028 126 T CA -0.425 61.794 62.100 0.199 0.000 0.995 126 T CB 1.388 70.315 68.868 0.097 0.000 1.051 126 T HN 0.940 nan 8.240 nan 0.000 0.470 127 L N 4.731 125.598 121.223 -0.592 0.000 2.044 127 L HA 0.464 4.804 4.340 0.001 0.000 0.205 127 L C 0.050 176.807 176.870 -0.189 0.000 1.075 127 L CA 1.672 56.019 54.840 -0.821 0.000 0.747 127 L CB -0.199 41.140 42.059 -1.201 0.000 0.903 127 L HN 0.576 nan 8.230 nan 0.000 0.435 128 L N -0.155 120.998 121.223 -0.116 0.000 2.346 128 L HA 0.435 4.775 4.340 0.001 0.000 0.274 128 L C -1.305 175.572 176.870 0.012 0.000 1.007 128 L CA -0.816 54.023 54.840 -0.000 0.000 0.818 128 L CB 1.735 43.785 42.059 -0.014 0.000 1.284 128 L HN -0.033 nan 8.230 nan 0.000 0.424 129 D N 1.579 121.998 120.400 0.033 0.000 2.757 129 D HA 0.279 4.920 4.640 0.001 0.000 0.249 129 D C -0.989 175.324 176.300 0.022 0.000 1.168 129 D CA -0.528 53.487 54.000 0.025 0.000 0.870 129 D CB 1.709 42.523 40.800 0.024 0.000 1.411 129 D HN 0.298 nan 8.370 nan 0.000 0.525 130 K N 5.191 125.599 120.400 0.013 0.000 2.432 130 K HA 0.253 4.573 4.320 0.001 0.000 0.226 130 K C -1.730 174.871 176.600 0.002 0.000 1.057 130 K CA -1.613 54.677 56.287 0.006 0.000 1.034 130 K CB 1.661 34.160 32.500 -0.001 0.000 1.561 130 K HN 0.324 nan 8.250 nan 0.000 0.492 131 P HA -0.191 nan 4.420 nan 0.000 0.218 131 P C 1.010 178.308 177.300 -0.004 0.000 1.148 131 P CA 1.318 64.417 63.100 -0.001 0.000 0.822 131 P CB 0.021 31.720 31.700 -0.001 0.000 0.784 132 T N -3.774 110.777 114.554 -0.004 0.000 3.160 132 T HA 0.080 4.430 4.350 0.001 0.000 0.257 132 T C 1.731 176.425 174.700 -0.009 0.000 1.147 132 T CA 0.252 62.348 62.100 -0.007 0.000 1.064 132 T CB -0.410 68.454 68.868 -0.007 0.000 0.949 132 T HN -0.043 nan 8.240 nan 0.000 0.526 133 R N 0.432 120.926 120.500 -0.009 0.000 2.362 133 R HA 0.408 4.748 4.340 0.001 0.000 0.227 133 R C 0.591 176.886 176.300 -0.009 0.000 0.905 133 R CA -0.438 55.655 56.100 -0.012 0.000 1.067 133 R CB -0.107 30.185 30.300 -0.014 0.000 1.078 133 R HN 0.155 nan 8.270 nan 0.000 0.516 134 R N 0.682 121.178 120.500 -0.006 0.000 2.522 134 R HA 0.000 4.340 4.340 0.001 0.000 0.284 134 R C 0.129 176.426 176.300 -0.005 0.000 1.032 134 R CA 0.953 57.050 56.100 -0.005 0.000 1.049 134 R CB 0.395 30.692 30.300 -0.005 0.000 0.956 134 R HN 0.243 nan 8.270 nan 0.000 0.422 135 E N 1.760 121.958 120.200 -0.004 0.000 2.474 135 E HA 0.149 4.500 4.350 0.001 0.000 0.215 135 E C -0.575 176.023 176.600 -0.003 0.000 0.867 135 E CA 0.042 56.439 56.400 -0.004 0.000 1.135 135 E CB 1.063 30.761 29.700 -0.004 0.000 1.147 135 E HN 0.238 nan 8.360 nan 0.000 0.534 136 V N 1.641 121.554 119.914 -0.002 0.000 2.735 136 V HA 0.196 4.316 4.120 0.001 0.000 0.310 136 V C -0.780 175.312 176.094 -0.003 0.000 1.061 136 V CA -0.984 61.315 62.300 -0.002 0.000 0.913 136 V CB 2.165 33.989 31.823 0.001 0.000 1.005 136 V HN 0.012 nan 8.190 nan 0.000 0.428 137 D N 2.120 122.517 120.400 -0.006 0.000 2.312 137 D HA 0.439 5.080 4.640 0.001 0.000 0.252 137 D C -0.752 175.543 176.300 -0.009 0.000 1.150 137 D CA 0.517 54.511 54.000 -0.009 0.000 0.870 137 D CB 1.843 42.636 40.800 -0.012 0.000 1.153 137 D HN 0.335 nan 8.370 nan 0.000 0.457 138 V N 2.984 122.891 119.914 -0.011 0.000 2.808 138 V HA 0.205 4.326 4.120 0.001 0.000 0.308 138 V C -0.740 175.340 176.094 -0.024 0.000 1.099 138 V CA -0.864 61.429 62.300 -0.012 0.000 0.920 138 V CB 2.221 34.043 31.823 -0.001 0.000 1.014 138 V HN 0.490 nan 8.190 nan 0.000 0.425 139 E N 4.334 124.513 120.200 -0.034 0.000 2.217 139 E HA 0.380 4.730 4.350 0.001 0.000 0.279 139 E C -1.156 175.401 176.600 -0.070 0.000 1.068 139 E CA -0.268 56.096 56.400 -0.060 0.000 0.882 139 E CB 1.174 30.829 29.700 -0.074 0.000 1.039 139 E HN 0.605 nan 8.360 nan 0.000 0.418 140 V N 5.822 125.690 119.914 -0.077 0.000 2.333 140 V HA 0.093 4.213 4.120 0.001 0.000 0.274 140 V C 0.501 176.494 176.094 -0.169 0.000 1.028 140 V CA -0.468 61.786 62.300 -0.076 0.000 0.851 140 V CB 1.163 32.971 31.823 -0.026 0.000 1.000 140 V HN 0.720 nan 8.190 nan 0.000 0.456 141 N N 3.349 121.882 118.700 -0.279 0.000 2.251 141 N HA 0.044 4.785 4.740 0.001 0.000 0.181 141 N C -0.079 174.972 175.510 -0.765 0.000 1.019 141 N CA 0.831 53.480 53.050 -0.668 0.000 0.862 141 N CB 0.258 38.093 38.487 -1.086 0.000 0.992 141 N HN 0.574 nan 8.380 nan 0.000 0.429 142 W N 0.852 122.140 121.300 -0.020 0.000 2.739 142 W HA 0.598 5.258 4.660 0.000 0.000 0.331 142 W C -1.230 175.298 176.519 0.015 0.000 1.049 142 W CA -0.510 56.830 57.345 -0.008 0.000 1.234 142 W CB 1.077 30.543 29.460 0.010 0.000 1.404 142 W HN -0.394 nan 8.180 nan 0.000 0.477 143 V N 2.150 122.178 119.914 0.190 0.000 2.577 143 V HA 0.386 4.507 4.120 0.001 0.000 0.303 143 V C 0.808 176.897 176.094 -0.008 0.000 1.042 143 V CA -0.243 62.105 62.300 0.080 0.000 0.872 143 V CB 1.483 33.322 31.823 0.027 0.000 0.998 143 V HN 0.819 nan 8.190 nan 0.000 0.423 144 G N 3.926 112.687 108.800 -0.064 0.000 2.424 144 G HA2 0.016 3.976 3.960 0.001 0.000 0.214 144 G HA3 0.016 3.976 3.960 0.001 0.000 0.214 144 G C 0.065 174.598 174.900 -0.612 0.000 1.202 144 G CA 0.884 45.811 45.100 -0.288 0.000 0.793 144 G HN 0.462 nan 8.290 nan 0.000 0.534 145 F N -0.245 119.677 119.950 -0.046 0.000 2.573 145 F HA 0.395 4.922 4.527 0.000 0.000 0.316 145 F C -0.330 175.453 175.800 -0.028 0.000 1.148 145 F CA -1.050 56.932 58.000 -0.031 0.000 0.940 145 F CB 2.299 41.275 39.000 -0.040 0.000 1.214 145 F HN 0.039 nan 8.300 nan 0.000 0.448 146 E N 5.371 125.651 120.200 0.132 0.000 2.200 146 E HA 0.606 4.956 4.350 0.001 0.000 0.283 146 E C -1.049 175.603 176.600 0.087 0.000 1.015 146 E CA -0.437 56.011 56.400 0.080 0.000 0.819 146 E CB 0.978 30.702 29.700 0.040 0.000 1.081 146 E HN 0.684 nan 8.360 nan 0.000 0.397 147 I N 1.100 121.706 120.570 0.059 0.000 2.892 147 I HA 0.639 4.810 4.170 0.001 0.000 0.306 147 I C -2.625 173.503 176.117 0.020 0.000 1.078 147 I CA -3.016 58.307 61.300 0.039 0.000 1.032 147 I CB 1.771 39.786 38.000 0.025 0.000 1.229 147 I HN 0.333 nan 8.210 nan 0.000 0.435 148 P HA 0.107 nan 4.420 nan 0.000 0.277 148 P C -0.794 176.505 177.300 -0.002 0.000 1.276 148 P CA -0.114 62.988 63.100 0.004 0.000 0.788 148 P CB 0.353 32.054 31.700 0.003 0.000 1.114 149 D N 0.615 121.009 120.400 -0.009 0.000 2.767 149 D HA -0.000 4.640 4.640 0.001 0.000 0.231 149 D C -0.219 176.068 176.300 -0.022 0.000 1.105 149 D CA 0.183 54.171 54.000 -0.021 0.000 1.024 149 D CB -0.562 40.220 40.800 -0.031 0.000 1.123 149 D HN 0.090 nan 8.370 nan 0.000 0.470 150 E N 0.155 120.353 120.200 -0.003 0.000 2.349 150 E HA 0.079 4.430 4.350 0.001 0.000 0.262 150 E C -0.163 176.470 176.600 0.056 0.000 1.088 150 E CA -0.590 55.825 56.400 0.025 0.000 0.899 150 E CB 0.707 30.421 29.700 0.024 0.000 1.044 150 E HN 0.313 nan 8.360 nan 0.000 0.420 151 F N 2.575 122.477 119.950 -0.080 0.000 2.541 151 F HA 0.058 4.586 4.527 0.000 0.000 0.347 151 F C 0.223 175.953 175.800 -0.117 0.000 1.242 151 F CA -0.713 57.219 58.000 -0.112 0.000 1.123 151 F CB 0.086 38.984 39.000 -0.170 0.000 1.354 151 F HN 0.068 nan 8.300 nan 0.000 0.621 152 V N 4.530 124.588 119.914 0.240 0.000 2.732 152 V HA 0.860 4.980 4.120 0.001 0.000 0.310 152 V C -0.558 175.591 176.094 0.091 0.000 1.053 152 V CA -0.648 61.709 62.300 0.096 0.000 0.957 152 V CB 1.281 33.120 31.823 0.028 0.000 1.018 152 V HN 0.421 nan 8.190 nan 0.000 0.452 153 V N -0.561 119.353 119.914 -0.000 0.000 3.181 153 V HA 1.116 5.236 4.120 0.001 0.000 0.308 153 V C 0.151 176.182 176.094 -0.104 0.000 1.214 153 V CA -0.166 62.127 62.300 -0.012 0.000 1.053 153 V CB 0.999 32.814 31.823 -0.013 0.000 1.069 153 V HN 2.710 nan 8.190 nan 0.000 0.441 154 G N -0.438 108.293 108.800 -0.116 0.000 2.619 154 G HA2 0.322 4.282 3.960 0.001 0.000 0.686 154 G HA3 0.322 4.282 3.960 0.001 0.000 0.686 154 G C -0.307 174.507 174.900 -0.144 0.000 1.256 154 G CA 0.025 44.997 45.100 -0.213 0.000 0.826 154 G HN 2.261 nan 8.290 nan 0.000 0.619 155 V N -0.431 119.389 119.914 -0.156 0.000 5.578 155 V HA 0.077 4.197 4.120 0.001 0.000 0.275 155 V C 2.500 178.531 176.094 -0.106 0.000 0.642 155 V CA 3.096 65.326 62.300 -0.117 0.000 0.613 155 V CB -1.721 30.055 31.823 -0.080 0.000 0.301 155 V HN 3.149 nan 8.190 nan 0.000 0.782 156 G N -0.493 108.241 108.800 -0.111 0.000 2.254 156 G HA2 -0.232 3.729 3.960 0.001 0.000 0.225 156 G HA3 -0.232 3.729 3.960 0.001 0.000 0.225 156 G C 0.045 174.981 174.900 0.060 0.000 1.003 156 G CA -0.057 45.016 45.100 -0.046 0.000 0.622 156 G HN 0.845 nan 8.290 nan 0.000 0.507 157 I N 3.194 123.779 120.570 0.024 0.000 2.395 157 I HA 0.395 4.566 4.170 0.001 0.000 0.289 157 I C 0.172 176.338 176.117 0.081 0.000 1.023 157 I CA -0.582 60.752 61.300 0.056 0.000 1.350 157 I CB 1.008 39.028 38.000 0.033 0.000 1.409 157 I HN 0.358 nan 8.210 nan 0.000 0.507 158 D N 6.079 126.550 120.400 0.119 0.000 2.326 158 D HA 0.212 4.852 4.640 0.001 0.000 0.248 158 D C -1.370 175.089 176.300 0.265 0.000 1.001 158 D CA -0.462 53.628 54.000 0.149 0.000 0.961 158 D CB 2.128 42.984 40.800 0.092 0.000 1.183 158 D HN 0.531 nan 8.370 nan 0.000 0.502 159 Y N -0.069 120.317 120.300 0.143 0.000 2.338 159 Y HA 0.408 4.959 4.550 0.001 0.000 0.333 159 Y C 0.333 176.271 175.900 0.063 0.000 0.968 159 Y CA -0.235 57.958 58.100 0.156 0.000 1.123 159 Y CB 1.273 39.824 38.460 0.152 0.000 1.165 159 Y HN 0.789 nan 8.280 nan 0.000 0.452 160 A N 4.713 127.257 122.820 -0.459 0.000 2.783 160 A HA -0.310 4.011 4.320 0.001 0.000 0.292 160 A C 0.893 178.353 177.584 -0.208 0.000 1.495 160 A CA 1.500 53.291 52.037 -0.409 0.000 0.787 160 A CB -1.770 16.859 19.000 -0.619 0.000 1.017 160 A HN 1.004 nan 8.150 nan 0.000 0.516 161 Q N -3.472 116.266 119.800 -0.105 0.000 2.311 161 Q HA -0.198 4.142 4.340 0.001 0.000 0.178 161 Q C 0.186 176.145 176.000 -0.068 0.000 0.596 161 Q CA 2.448 58.215 55.803 -0.060 0.000 1.377 161 Q CB -1.668 27.031 28.738 -0.065 0.000 1.372 161 Q HN 1.020 nan 8.270 nan 0.000 0.896 162 K N -0.502 119.805 120.400 -0.154 0.000 2.106 162 K HA 0.437 4.757 4.320 0.001 0.000 0.246 162 K C 0.079 176.534 176.600 -0.242 0.000 0.987 162 K CA -0.329 55.783 56.287 -0.292 0.000 0.904 162 K CB 0.524 32.654 32.500 -0.617 0.000 1.071 162 K HN -0.019 nan 8.250 nan 0.000 0.453 163 Y N -1.465 118.768 120.300 -0.112 0.000 4.936 163 Y HA -0.268 4.283 4.550 0.001 0.000 0.260 163 Y C 0.991 176.597 175.900 -0.491 0.000 0.928 163 Y CA 0.299 58.103 58.100 -0.494 0.000 1.869 163 Y CB -2.051 36.282 38.460 -0.211 0.000 1.344 163 Y HN 0.660 nan 8.280 nan 0.000 0.521 164 R N 0.265 120.690 120.500 -0.126 0.000 2.193 164 R HA -0.151 4.190 4.340 0.001 0.000 0.229 164 R C 1.444 177.709 176.300 -0.058 0.000 1.110 164 R CA 1.724 57.815 56.100 -0.015 0.000 0.988 164 R CB -0.461 29.936 30.300 0.161 0.000 0.871 164 R HN 0.855 nan 8.270 nan 0.000 0.458 165 H N -1.683 117.427 119.070 0.068 0.000 2.539 165 H HA 0.147 4.703 4.556 0.000 0.000 0.267 165 H C 0.017 175.331 175.328 -0.023 0.000 0.982 165 H CA -0.456 55.616 56.048 0.040 0.000 1.146 165 H CB -0.013 29.786 29.762 0.062 0.000 1.382 165 H HN -0.104 nan 8.280 nan 0.000 0.577 166 L N 3.540 124.572 121.223 -0.319 0.000 2.453 166 L HA 0.115 4.456 4.340 0.001 0.000 0.272 166 L C -1.229 175.451 176.870 -0.316 0.000 1.182 166 L CA -2.292 52.326 54.840 -0.370 0.000 0.858 166 L CB 0.971 42.608 42.059 -0.704 0.000 1.120 166 L HN 0.193 nan 8.230 nan 0.000 0.474 167 P HA -0.015 nan 4.420 nan 0.000 0.245 167 P C -0.810 176.487 177.300 -0.006 0.000 1.206 167 P CA 0.594 63.663 63.100 -0.052 0.000 0.781 167 P CB 0.025 31.768 31.700 0.071 0.000 0.994 168 Y N -1.780 118.493 120.300 -0.044 0.000 2.587 168 Y HA 0.606 5.157 4.550 0.001 0.000 0.337 168 Y C 0.195 176.031 175.900 -0.107 0.000 1.065 168 Y CA -2.400 55.653 58.100 -0.078 0.000 1.126 168 Y CB 0.426 38.840 38.460 -0.077 0.000 1.279 168 Y HN -0.387 nan 8.280 nan 0.000 0.489 169 I N 2.506 123.092 120.570 0.028 0.000 2.452 169 I HA 0.347 4.517 4.170 0.001 0.000 0.287 169 I C 0.654 176.833 176.117 0.103 0.000 1.079 169 I CA -0.096 61.174 61.300 -0.050 0.000 1.387 169 I CB 0.182 38.094 38.000 -0.146 0.000 1.404 169 I HN 0.907 nan 8.210 nan 0.000 0.522 170 G N 5.658 114.471 108.800 0.022 0.000 2.454 170 G HA2 0.512 4.472 3.960 0.001 0.000 0.329 170 G HA3 0.512 4.472 3.960 0.001 0.000 0.329 170 G C -0.770 174.108 174.900 -0.036 0.000 1.177 170 G CA -0.678 44.471 45.100 0.083 0.000 0.951 170 G HN 0.570 nan 8.290 nan 0.000 0.485 171 K N 1.199 121.568 120.400 -0.052 0.000 2.265 171 K HA 0.491 4.811 4.320 0.001 0.000 0.267 171 K C -0.570 175.917 176.600 -0.188 0.000 0.994 171 K CA -0.583 55.653 56.287 -0.084 0.000 0.860 171 K CB 1.566 34.035 32.500 -0.052 0.000 1.099 171 K HN 0.206 nan 8.250 nan 0.000 0.448 172 V N 4.856 124.565 119.914 -0.341 0.000 2.470 172 V HA 0.110 4.230 4.120 0.001 0.000 0.276 172 V C -0.274 175.542 176.094 -0.463 0.000 1.040 172 V CA -0.491 61.438 62.300 -0.619 0.000 1.008 172 V CB 1.134 32.110 31.823 -1.412 0.000 0.990 172 V HN 0.494 nan 8.190 nan 0.000 0.477 173 V N 8.302 128.049 119.914 -0.278 0.000 2.304 173 V HA 0.313 4.433 4.120 0.001 0.000 0.278 173 V C -2.302 173.737 176.094 -0.092 0.000 1.018 173 V CA -1.946 60.269 62.300 -0.141 0.000 0.814 173 V CB 1.661 33.437 31.823 -0.080 0.000 1.021 173 V HN 0.736 nan 8.190 nan 0.000 0.440 174 P HA 0.086 nan 4.420 nan 0.000 0.264 174 P C 0.132 177.439 177.300 0.012 0.000 1.193 174 P CA 0.101 63.194 63.100 -0.011 0.000 0.763 174 P CB 0.794 32.501 31.700 0.012 0.000 0.810 175 L N 2.472 123.714 121.223 0.031 0.000 2.642 175 L HA 0.283 4.623 4.340 0.001 0.000 0.233 175 L C 1.390 178.274 176.870 0.022 0.000 1.077 175 L CA 0.229 55.079 54.840 0.017 0.000 0.879 175 L CB -1.378 40.684 42.059 0.006 0.000 1.151 175 L HN 0.306 nan 8.230 nan 0.000 0.495 176 A N 0.000 122.842 122.820 0.037 0.000 2.254 176 A HA 0.000 4.320 4.320 0.001 0.000 0.244 176 A CA 0.000 52.060 52.037 0.038 0.000 0.836 176 A CB 0.000 19.034 19.000 0.057 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486