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 1v8u_1_A DATA FIRST_RESID 11 DATA SEQUENCE RTYLYRGRIL NLALEGRYEI VEHKPAVAVI ALREGRMLFV RQMRPAVGLA DATA SEQUENCE PLEIPAGLIE PGEDPLEAAR RQLAEETGLS GDLTYLFSYF VSPGFTDEKT DATA SEQUENCE HVFLAENLKE VEAXXXXXEA IEVVWMRPEE ALERHQRGEV EFSATGLVGV DATA SEQUENCE LYYHAFLRG 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.245 176.300 -0.091 0.000 0.893 11 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 11 R CB 0.000 30.221 30.300 -0.131 0.000 0.687 12 T N 1.109 115.588 114.554 -0.126 0.000 2.824 12 T HA 0.512 4.863 4.350 0.001 0.000 0.280 12 T C -0.624 173.985 174.700 -0.151 0.000 0.995 12 T CA -0.469 61.614 62.100 -0.028 0.000 1.009 12 T CB 0.783 69.662 68.868 0.019 0.000 0.955 12 T HN 0.310 nan 8.240 nan 0.000 0.452 13 Y N 2.748 123.072 120.300 0.041 0.000 2.323 13 Y HA 0.485 5.036 4.550 0.001 0.000 0.331 13 Y C 0.664 176.602 175.900 0.063 0.000 1.092 13 Y CA -1.387 56.744 58.100 0.051 0.000 1.150 13 Y CB 1.327 39.805 38.460 0.031 0.000 1.200 13 Y HN 0.462 nan 8.280 nan 0.000 0.472 14 L N 2.500 123.844 121.223 0.202 0.000 2.609 14 L HA 0.226 4.566 4.340 0.001 0.000 0.230 14 L C -0.793 176.241 176.870 0.274 0.000 1.087 14 L CA -0.044 54.906 54.840 0.182 0.000 0.874 14 L CB -0.232 41.906 42.059 0.131 0.000 1.114 14 L HN 0.614 nan 8.230 nan 0.000 0.488 15 Y N -0.091 120.291 120.300 0.136 0.000 2.409 15 Y HA 0.508 5.058 4.550 0.000 0.000 0.321 15 Y C -1.073 174.905 175.900 0.130 0.000 1.209 15 Y CA -1.332 56.833 58.100 0.110 0.000 1.086 15 Y CB 1.162 39.673 38.460 0.085 0.000 1.320 15 Y HN -0.089 nan 8.280 nan 0.000 0.440 16 R N 4.379 124.496 120.500 -0.638 0.000 2.371 16 R HA 0.629 4.969 4.340 0.001 0.000 0.312 16 R C -0.008 175.786 176.300 -0.843 0.000 0.980 16 R CA -0.494 55.299 56.100 -0.512 0.000 0.867 16 R CB 1.557 31.686 30.300 -0.285 0.000 1.163 16 R HN 0.850 nan 8.270 nan 0.000 0.492 17 G N 1.065 109.465 108.800 -0.666 0.000 2.857 17 G HA2 0.216 4.176 3.960 0.001 0.000 0.217 17 G HA3 0.216 4.176 3.960 0.001 0.000 0.217 17 G C 0.441 175.279 174.900 -0.104 0.000 1.357 17 G CA -0.558 44.333 45.100 -0.350 0.000 1.033 17 G HN 0.440 nan 8.290 nan 0.000 0.571 18 R N -0.640 119.862 120.500 0.002 0.000 2.055 18 R HA 0.116 4.457 4.340 0.001 0.000 0.226 18 R C 2.106 178.387 176.300 -0.033 0.000 1.135 18 R CA 1.560 57.653 56.100 -0.011 0.000 0.959 18 R CB -0.342 29.968 30.300 0.017 0.000 0.854 18 R HN 0.552 nan 8.270 nan 0.000 0.431 19 I N -1.065 119.493 120.570 -0.021 0.000 4.025 19 I HA 0.341 4.511 4.170 0.001 0.000 0.336 19 I C -0.632 175.395 176.117 -0.150 0.000 1.390 19 I CA -0.611 60.615 61.300 -0.123 0.000 1.099 19 I CB 0.433 38.359 38.000 -0.124 0.000 1.049 19 I HN -0.029 nan 8.210 nan 0.000 0.394 20 L N -1.896 119.333 121.223 0.010 0.000 2.710 20 L HA 0.669 5.010 4.340 0.001 0.000 0.260 20 L C -2.030 174.933 176.870 0.155 0.000 0.993 20 L CA -0.737 54.162 54.840 0.099 0.000 0.877 20 L CB 1.355 43.535 42.059 0.203 0.000 1.461 20 L HN -0.105 nan 8.230 nan 0.000 0.413 21 N N 1.373 120.184 118.700 0.185 0.000 2.272 21 N HA 0.722 5.462 4.740 0.001 0.000 0.305 21 N C -1.745 173.936 175.510 0.286 0.000 1.103 21 N CA -0.355 52.831 53.050 0.227 0.000 0.791 21 N CB 2.792 41.432 38.487 0.254 0.000 1.356 21 N HN 0.812 nan 8.380 nan 0.000 0.486 22 L N 1.578 122.998 121.223 0.329 0.000 2.298 22 L HA 0.808 5.149 4.340 0.001 0.000 0.284 22 L C -0.702 176.246 176.870 0.130 0.000 1.013 22 L CA -0.534 54.447 54.840 0.235 0.000 0.824 22 L CB 0.697 42.905 42.059 0.248 0.000 1.221 22 L HN 0.675 nan 8.230 nan 0.000 0.418 23 A N 5.336 128.145 122.820 -0.019 0.000 2.430 23 A HA 0.887 5.208 4.320 0.001 0.000 0.300 23 A C -1.554 175.958 177.584 -0.120 0.000 1.124 23 A CA -0.673 51.217 52.037 -0.246 0.000 0.766 23 A CB 1.388 19.956 19.000 -0.721 0.000 1.328 23 A HN 0.667 nan 8.150 nan 0.000 0.424 24 L N 0.543 121.684 121.223 -0.137 0.000 2.356 24 L HA 0.514 4.855 4.340 0.001 0.000 0.277 24 L C -0.212 176.631 176.870 -0.045 0.000 0.996 24 L CA -0.144 54.671 54.840 -0.043 0.000 0.822 24 L CB 2.036 44.086 42.059 -0.016 0.000 1.256 24 L HN 0.916 nan 8.230 nan 0.000 0.413 25 E N 2.725 122.941 120.200 0.026 0.000 2.916 25 E HA 0.467 4.818 4.350 0.001 0.000 0.217 25 E C 0.501 177.170 176.600 0.115 0.000 1.100 25 E CA 0.321 56.749 56.400 0.048 0.000 0.891 25 E CB 0.596 30.323 29.700 0.044 0.000 1.311 25 E HN 0.800 nan 8.360 nan 0.000 0.421 26 G N 3.716 112.549 108.800 0.056 0.000 2.728 26 G HA2 -0.388 3.572 3.960 0.001 0.000 0.269 26 G HA3 -0.388 3.572 3.960 0.001 0.000 0.269 26 G C 0.758 175.654 174.900 -0.006 0.000 1.334 26 G CA 0.197 45.319 45.100 0.037 0.000 0.974 26 G HN 0.509 nan 8.290 nan 0.000 0.550 27 R N -0.134 120.321 120.500 -0.076 0.000 2.282 27 R HA 0.278 4.618 4.340 0.001 0.000 0.195 27 R C 0.344 176.550 176.300 -0.157 0.000 0.909 27 R CA 0.024 56.034 56.100 -0.150 0.000 1.039 27 R CB 0.234 30.387 30.300 -0.245 0.000 1.015 27 R HN 0.393 nan 8.270 nan 0.000 0.513 28 Y N 3.295 123.592 120.300 -0.006 0.000 2.544 28 Y HA 0.030 4.580 4.550 0.001 0.000 0.330 28 Y C 0.274 176.176 175.900 0.003 0.000 1.136 28 Y CA -0.010 58.091 58.100 0.001 0.000 1.417 28 Y CB 0.428 38.886 38.460 -0.004 0.000 1.229 28 Y HN -0.029 nan 8.280 nan 0.000 0.532 29 E N 4.811 125.120 120.200 0.181 0.000 2.130 29 E HA 0.414 4.764 4.350 0.001 0.000 0.284 29 E C -0.884 175.822 176.600 0.177 0.000 1.018 29 E CA -0.208 56.271 56.400 0.131 0.000 0.817 29 E CB 0.876 30.634 29.700 0.096 0.000 1.078 29 E HN 0.483 nan 8.360 nan 0.000 0.396 30 I N 3.061 123.704 120.570 0.122 0.000 2.436 30 I HA 0.240 4.411 4.170 0.001 0.000 0.289 30 I C -0.639 175.549 176.117 0.118 0.000 1.010 30 I CA -1.107 60.256 61.300 0.106 0.000 1.098 30 I CB 1.884 39.895 38.000 0.019 0.000 1.266 30 I HN 0.213 nan 8.210 nan 0.000 0.434 31 V N 6.038 126.047 119.914 0.158 0.000 2.318 31 V HA 0.215 4.336 4.120 0.001 0.000 0.271 31 V C 0.183 176.346 176.094 0.115 0.000 1.030 31 V CA -0.589 61.819 62.300 0.179 0.000 0.844 31 V CB 0.929 32.924 31.823 0.287 0.000 1.015 31 V HN 0.693 nan 8.190 nan 0.000 0.460 32 E N 4.112 124.399 120.200 0.146 0.000 2.338 32 E HA 0.315 4.666 4.350 0.001 0.000 0.272 32 E C -0.500 176.208 176.600 0.181 0.000 1.029 32 E CA -0.098 56.388 56.400 0.144 0.000 0.872 32 E CB 0.752 30.553 29.700 0.168 0.000 1.015 32 E HN 0.631 nan 8.360 nan 0.000 0.417 33 H N 2.657 121.756 119.070 0.047 0.000 2.974 33 H HA 0.245 4.802 4.556 0.001 0.000 0.366 33 H C -0.882 174.468 175.328 0.038 0.000 1.155 33 H CA -0.747 55.327 56.048 0.044 0.000 1.186 33 H CB 1.166 30.942 29.762 0.023 0.000 1.799 33 H HN 0.382 nan 8.280 nan 0.000 0.541 34 K N 4.086 124.482 120.400 -0.006 0.000 2.380 34 K HA 0.115 4.436 4.320 0.001 0.000 0.267 34 K C -2.151 174.596 176.600 0.246 0.000 0.990 34 K CA -1.218 55.116 56.287 0.079 0.000 0.946 34 K CB 0.326 32.806 32.500 -0.034 0.000 0.937 34 K HN 0.424 nan 8.250 nan 0.000 0.491 35 P HA 0.103 nan 4.420 nan 0.000 0.274 35 P C -1.306 176.077 177.300 0.138 0.000 1.246 35 P CA -0.257 62.926 63.100 0.139 0.000 0.795 35 P CB 1.141 32.934 31.700 0.156 0.000 1.006 36 A N 0.775 123.661 122.820 0.110 0.000 2.486 36 A HA 0.784 5.105 4.320 0.001 0.000 0.289 36 A C -0.539 177.135 177.584 0.149 0.000 1.176 36 A CA -0.562 51.538 52.037 0.105 0.000 0.757 36 A CB 1.494 20.533 19.000 0.064 0.000 1.337 36 A HN 0.420 nan 8.150 nan 0.000 0.423 37 V N -3.594 116.400 119.914 0.132 0.000 3.040 37 V HA 1.012 5.133 4.120 0.001 0.000 0.312 37 V C -0.286 175.893 176.094 0.143 0.000 1.115 37 V CA -0.346 62.071 62.300 0.196 0.000 0.998 37 V CB 1.214 33.139 31.823 0.170 0.000 1.042 37 V HN 2.291 nan 8.190 nan 0.000 0.433 38 A N 1.768 124.701 122.820 0.188 0.000 2.520 38 A HA 0.885 5.205 4.320 0.001 0.000 0.298 38 A C -1.261 176.402 177.584 0.131 0.000 1.051 38 A CA -0.614 51.501 52.037 0.130 0.000 0.690 38 A CB 2.141 21.227 19.000 0.143 0.000 1.281 38 A HN 1.563 nan 8.150 nan 0.000 0.402 39 V N 2.982 122.926 119.914 0.051 0.000 2.444 39 V HA 0.394 4.514 4.120 0.001 0.000 0.294 39 V C -0.380 175.687 176.094 -0.046 0.000 1.022 39 V CA -0.195 62.115 62.300 0.018 0.000 0.850 39 V CB 1.340 33.151 31.823 -0.021 0.000 0.992 39 V HN 0.739 nan 8.190 nan 0.000 0.426 40 I N 4.299 124.831 120.570 -0.063 0.000 2.342 40 I HA 0.708 4.879 4.170 0.001 0.000 0.291 40 I C 0.399 176.486 176.117 -0.050 0.000 1.010 40 I CA -0.057 61.193 61.300 -0.084 0.000 1.308 40 I CB 1.437 39.376 38.000 -0.101 0.000 1.400 40 I HN 0.726 nan 8.210 nan 0.000 0.488 41 A N 7.202 129.982 122.820 -0.067 0.000 2.408 41 A HA 0.766 5.087 4.320 0.001 0.000 0.295 41 A C -1.488 176.148 177.584 0.087 0.000 1.040 41 A CA -0.431 51.614 52.037 0.014 0.000 0.707 41 A CB 1.521 20.517 19.000 -0.007 0.000 1.235 41 A HN 0.574 nan 8.150 nan 0.000 0.418 42 L N 1.733 123.056 121.223 0.167 0.000 2.346 42 L HA 0.885 5.225 4.340 0.001 0.000 0.274 42 L C -0.144 176.847 176.870 0.202 0.000 1.007 42 L CA -0.303 54.660 54.840 0.204 0.000 0.818 42 L CB 1.688 43.857 42.059 0.184 0.000 1.284 42 L HN 0.796 nan 8.230 nan 0.000 0.424 43 R N 3.221 123.809 120.500 0.147 0.000 2.508 43 R HA 0.305 4.645 4.340 0.001 0.000 0.283 43 R C -0.828 175.391 176.300 -0.135 0.000 1.120 43 R CA -0.289 55.781 56.100 -0.051 0.000 0.958 43 R CB 1.017 31.169 30.300 -0.248 0.000 1.215 43 R HN 0.806 nan 8.270 nan 0.000 0.427 44 E N 2.545 122.696 120.200 -0.082 0.000 2.440 44 E HA -0.274 4.076 4.350 0.001 0.000 0.246 44 E C 0.533 177.111 176.600 -0.036 0.000 1.165 44 E CA 0.943 57.299 56.400 -0.074 0.000 0.726 44 E CB -1.061 28.558 29.700 -0.136 0.000 1.271 44 E HN 1.153 nan 8.360 nan 0.000 0.397 45 G N -0.407 108.401 108.800 0.013 0.000 2.179 45 G HA2 -0.374 3.586 3.960 0.001 0.000 0.260 45 G HA3 -0.374 3.586 3.960 0.001 0.000 0.260 45 G C 0.247 175.141 174.900 -0.010 0.000 0.977 45 G CA 0.695 45.814 45.100 0.031 0.000 0.641 45 G HN 0.220 nan 8.290 nan 0.000 0.533 46 R N -0.323 120.194 120.500 0.027 0.000 2.474 46 R HA 0.790 5.131 4.340 0.001 0.000 0.295 46 R C 0.383 176.843 176.300 0.268 0.000 0.980 46 R CA -0.513 55.674 56.100 0.145 0.000 0.934 46 R CB 1.247 31.674 30.300 0.210 0.000 1.101 46 R HN 0.383 nan 8.270 nan 0.000 0.469 47 M N 2.639 122.342 119.600 0.173 0.000 2.367 47 M HA 0.367 4.847 4.480 0.001 0.000 0.339 47 M C -0.918 175.222 176.300 -0.265 0.000 1.177 47 M CA -0.616 54.618 55.300 -0.111 0.000 1.068 47 M CB 1.012 33.310 32.600 -0.503 0.000 1.602 47 M HN 0.475 nan 8.290 nan 0.000 0.457 48 L N 5.309 126.172 121.223 -0.600 0.000 2.334 48 L HA 0.353 4.693 4.340 0.001 0.000 0.286 48 L C -1.620 174.836 176.870 -0.689 0.000 1.108 48 L CA -0.112 54.141 54.840 -0.978 0.000 0.875 48 L CB -0.301 41.135 42.059 -1.038 0.000 1.246 48 L HN 0.703 nan 8.230 nan 0.000 0.439 49 F N 3.476 123.266 119.950 -0.267 0.000 2.450 49 F HA 0.631 5.158 4.527 0.000 0.000 0.328 49 F C 0.310 176.025 175.800 -0.143 0.000 1.068 49 F CA -0.557 57.370 58.000 -0.122 0.000 1.007 49 F CB 1.827 40.814 39.000 -0.020 0.000 1.251 49 F HN 0.144 nan 8.300 nan 0.000 0.492 50 V N -0.599 119.398 119.914 0.140 0.000 3.049 50 V HA 0.759 4.879 4.120 0.001 0.000 0.309 50 V C -0.993 175.148 176.094 0.078 0.000 1.148 50 V CA -1.101 61.231 62.300 0.053 0.000 0.990 50 V CB 2.219 34.045 31.823 0.005 0.000 1.039 50 V HN 0.816 nan 8.190 nan 0.000 0.430 51 R N 2.030 122.558 120.500 0.047 0.000 2.725 51 R HA 0.796 5.136 4.340 0.001 0.000 0.277 51 R C -1.389 174.930 176.300 0.032 0.000 0.987 51 R CA -0.682 55.443 56.100 0.041 0.000 0.901 51 R CB 2.558 32.873 30.300 0.026 0.000 1.207 51 R HN 1.043 nan 8.270 nan 0.000 0.463 52 Q N 1.913 121.733 119.800 0.034 0.000 2.527 52 Q HA 0.338 4.679 4.340 0.001 0.000 0.280 52 Q C -1.210 174.808 176.000 0.031 0.000 0.977 52 Q CA -0.948 54.874 55.803 0.030 0.000 0.837 52 Q CB 1.609 30.367 28.738 0.033 0.000 1.454 52 Q HN 0.414 nan 8.270 nan 0.000 0.387 53 M N 2.028 121.644 119.600 0.027 0.000 2.269 53 M HA 0.175 4.656 4.480 0.001 0.000 0.350 53 M C -0.357 175.963 176.300 0.034 0.000 1.429 53 M CA 0.517 55.833 55.300 0.027 0.000 1.063 53 M CB 0.273 32.886 32.600 0.023 0.000 1.841 53 M HN 0.342 nan 8.290 nan 0.000 0.455 54 R N 4.459 124.981 120.500 0.036 0.000 2.363 54 R HA 0.275 4.615 4.340 0.001 0.000 0.297 54 R C -2.155 174.170 176.300 0.041 0.000 1.208 54 R CA -1.864 54.263 56.100 0.045 0.000 1.121 54 R CB 0.488 30.820 30.300 0.053 0.000 1.124 54 R HN 0.392 nan 8.270 nan 0.000 0.561 55 P HA -0.188 nan 4.420 nan 0.000 0.217 55 P C 1.112 178.433 177.300 0.036 0.000 1.148 55 P CA 1.438 64.558 63.100 0.033 0.000 0.834 55 P CB 0.401 32.121 31.700 0.033 0.000 0.783 56 A N -0.719 122.129 122.820 0.046 0.000 1.972 56 A HA -0.137 4.184 4.320 0.001 0.000 0.219 56 A C 2.045 179.655 177.584 0.043 0.000 1.169 56 A CA 2.222 54.288 52.037 0.049 0.000 0.635 56 A CB -1.382 17.660 19.000 0.069 0.000 0.810 56 A HN 0.247 nan 8.150 nan 0.000 0.446 57 V N -5.070 114.870 119.914 0.043 0.000 3.645 57 V HA 0.553 4.674 4.120 0.001 0.000 0.275 57 V C 1.402 177.513 176.094 0.028 0.000 1.356 57 V CA 0.729 63.051 62.300 0.038 0.000 1.051 57 V CB -0.627 31.224 31.823 0.046 0.000 0.828 57 V HN 1.474 nan 8.190 nan 0.000 0.441 58 G N 1.354 110.170 108.800 0.026 0.000 2.143 58 G HA2 -0.167 3.794 3.960 0.001 0.000 0.248 58 G HA3 -0.167 3.794 3.960 0.001 0.000 0.248 58 G C -0.290 174.620 174.900 0.016 0.000 0.991 58 G CA 0.938 46.050 45.100 0.018 0.000 0.689 58 G HN 1.561 nan 8.290 nan 0.000 0.522 59 L N -5.033 116.202 121.223 0.019 0.000 2.892 59 L HA 0.966 5.306 4.340 0.001 0.000 0.269 59 L C -0.227 176.654 176.870 0.019 0.000 1.058 59 L CA -1.141 53.707 54.840 0.014 0.000 0.923 59 L CB 0.955 43.019 42.059 0.009 0.000 1.518 59 L HN 1.130 nan 8.230 nan 0.000 0.402 60 A N 1.212 124.039 122.820 0.012 0.000 2.412 60 A HA 0.831 5.152 4.320 0.001 0.000 0.334 60 A C -2.423 175.167 177.584 0.010 0.000 1.419 60 A CA -1.309 50.738 52.037 0.016 0.000 0.930 60 A CB -0.613 18.394 19.000 0.012 0.000 1.149 60 A HN 0.614 nan 8.150 nan 0.000 0.515 61 P HA 0.248 nan 4.420 nan 0.000 0.276 61 P C -0.518 176.802 177.300 0.033 0.000 1.252 61 P CA -0.490 62.624 63.100 0.024 0.000 0.802 61 P CB 0.968 32.706 31.700 0.063 0.000 1.035 62 L N 1.571 122.799 121.223 0.009 0.000 2.313 62 L HA 0.222 4.562 4.340 0.001 0.000 0.282 62 L C 0.451 177.461 176.870 0.233 0.000 1.092 62 L CA 0.628 55.493 54.840 0.043 0.000 0.831 62 L CB -0.443 41.517 42.059 -0.165 0.000 1.159 62 L HN 0.379 nan 8.230 nan 0.000 0.442 63 E N 4.671 125.022 120.200 0.251 0.000 2.428 63 E HA 0.625 4.976 4.350 0.001 0.000 0.259 63 E C -1.032 175.744 176.600 0.292 0.000 0.930 63 E CA -0.980 55.575 56.400 0.258 0.000 0.823 63 E CB 2.063 31.857 29.700 0.157 0.000 1.403 63 E HN 0.578 nan 8.360 nan 0.000 0.415 64 I N -2.864 117.800 120.570 0.157 0.000 2.957 64 I HA 0.543 4.714 4.170 0.001 0.000 0.310 64 I C -2.680 173.442 176.117 0.008 0.000 1.063 64 I CA -3.109 58.204 61.300 0.023 0.000 1.033 64 I CB 1.608 39.578 38.000 -0.050 0.000 1.230 64 I HN 0.099 nan 8.210 nan 0.000 0.447 65 P HA 0.137 nan 4.420 nan 0.000 0.260 65 P C -0.819 176.484 177.300 0.005 0.000 1.172 65 P CA 0.560 63.640 63.100 -0.034 0.000 0.760 65 P CB 0.361 32.017 31.700 -0.074 0.000 0.773 66 A N 2.863 125.696 122.820 0.023 0.000 2.599 66 A HA 0.916 5.237 4.320 0.001 0.000 0.290 66 A C -0.483 177.126 177.584 0.042 0.000 1.101 66 A CA -0.045 52.019 52.037 0.045 0.000 0.674 66 A CB 1.733 20.776 19.000 0.072 0.000 1.277 66 A HN 0.651 nan 8.150 nan 0.000 0.419 67 G N -1.022 107.809 108.800 0.053 0.000 2.349 67 G HA2 0.546 4.506 3.960 0.001 0.000 0.294 67 G HA3 0.546 4.506 3.960 0.001 0.000 0.294 67 G C -1.446 173.492 174.900 0.063 0.000 1.380 67 G CA -0.752 44.379 45.100 0.052 0.000 0.811 67 G HN 0.901 nan 8.290 nan 0.000 0.519 68 L N 0.187 121.445 121.223 0.059 0.000 2.418 68 L HA 0.507 4.847 4.340 0.001 0.000 0.265 68 L C 0.279 177.167 176.870 0.030 0.000 1.143 68 L CA -0.661 54.215 54.840 0.061 0.000 0.809 68 L CB 1.059 43.142 42.059 0.040 0.000 1.124 68 L HN 0.320 nan 8.230 nan 0.000 0.456 69 I N 1.886 122.474 120.570 0.031 0.000 2.325 69 I HA 0.147 4.318 4.170 0.001 0.000 0.291 69 I C 0.254 176.367 176.117 -0.008 0.000 1.019 69 I CA -0.455 60.846 61.300 0.002 0.000 1.302 69 I CB 0.904 38.903 38.000 -0.000 0.000 1.401 69 I HN 0.555 nan 8.210 nan 0.000 0.485 70 E N 7.184 127.372 120.200 -0.020 0.000 2.280 70 E HA 0.384 4.735 4.350 0.001 0.000 0.261 70 E C -2.272 174.312 176.600 -0.027 0.000 1.088 70 E CA -2.124 54.262 56.400 -0.023 0.000 0.915 70 E CB 0.282 29.968 29.700 -0.024 0.000 1.141 70 E HN 0.250 nan 8.360 nan 0.000 0.433 71 P HA -0.013 nan 4.420 nan 0.000 0.261 71 P C 0.677 177.960 177.300 -0.029 0.000 1.173 71 P CA 1.429 64.513 63.100 -0.027 0.000 0.760 71 P CB 0.259 31.943 31.700 -0.026 0.000 0.783 72 G N 1.832 110.613 108.800 -0.031 0.000 2.253 72 G HA2 -0.256 3.705 3.960 0.001 0.000 0.251 72 G HA3 -0.256 3.705 3.960 0.001 0.000 0.251 72 G C 0.184 175.060 174.900 -0.040 0.000 0.998 72 G CA -0.210 44.871 45.100 -0.033 0.000 0.621 72 G HN 0.560 nan 8.290 nan 0.000 0.524 73 E N 1.549 121.723 120.200 -0.044 0.000 2.313 73 E HA 0.472 4.823 4.350 0.001 0.000 0.272 73 E C -0.199 176.360 176.600 -0.068 0.000 1.038 73 E CA -0.106 56.260 56.400 -0.056 0.000 0.863 73 E CB 0.777 30.443 29.700 -0.056 0.000 1.060 73 E HN 0.498 nan 8.360 nan 0.000 0.402 74 D N 2.016 122.367 120.400 -0.083 0.000 2.442 74 D HA 0.208 4.848 4.640 0.001 0.000 0.254 74 D C -2.181 174.045 176.300 -0.123 0.000 1.069 74 D CA -2.051 51.887 54.000 -0.104 0.000 1.017 74 D CB 0.531 41.273 40.800 -0.096 0.000 1.172 74 D HN -0.000 nan 8.370 nan 0.000 0.561 75 P HA -0.144 nan 4.420 nan 0.000 0.215 75 P C 1.609 178.815 177.300 -0.157 0.000 1.157 75 P CA 0.836 63.881 63.100 -0.092 0.000 0.874 75 P CB 0.066 31.676 31.700 -0.150 0.000 0.790 76 L N 0.111 121.244 121.223 -0.149 0.000 2.046 76 L HA -0.186 4.154 4.340 0.001 0.000 0.208 76 L C 1.988 178.630 176.870 -0.381 0.000 1.077 76 L CA 1.957 56.535 54.840 -0.436 0.000 0.747 76 L CB -1.204 40.780 42.059 -0.125 0.000 0.896 76 L HN -0.043 nan 8.230 nan 0.000 0.432 77 E N -0.534 119.537 120.200 -0.216 0.000 2.072 77 E HA -0.156 4.195 4.350 0.001 0.000 0.191 77 E C 2.195 178.694 176.600 -0.167 0.000 0.985 77 E CA 1.030 57.332 56.400 -0.164 0.000 0.801 77 E CB -0.341 29.293 29.700 -0.109 0.000 0.750 77 E HN 0.645 nan 8.360 nan 0.000 0.452 78 A N 1.552 124.274 122.820 -0.163 0.000 1.933 78 A HA -0.097 4.223 4.320 0.001 0.000 0.218 78 A C 2.401 179.888 177.584 -0.161 0.000 1.175 78 A CA 1.576 53.538 52.037 -0.124 0.000 0.628 78 A CB -0.642 18.311 19.000 -0.079 0.000 0.814 78 A HN 0.286 nan 8.150 nan 0.000 0.444 79 A N -0.125 122.518 122.820 -0.295 0.000 1.908 79 A HA -0.199 4.121 4.320 0.001 0.000 0.218 79 A C 2.277 179.712 177.584 -0.247 0.000 1.181 79 A CA 1.798 53.627 52.037 -0.347 0.000 0.627 79 A CB -0.551 17.937 19.000 -0.853 0.000 0.818 79 A HN 0.567 nan 8.150 nan 0.000 0.445 80 R N -0.401 119.949 120.500 -0.250 0.000 2.070 80 R HA -0.178 4.163 4.340 0.001 0.000 0.233 80 R C 2.459 178.695 176.300 -0.108 0.000 1.137 80 R CA 1.838 57.842 56.100 -0.160 0.000 0.945 80 R CB -0.366 29.849 30.300 -0.142 0.000 0.845 80 R HN 0.557 nan 8.270 nan 0.000 0.430 81 R N 0.058 120.498 120.500 -0.101 0.000 2.073 81 R HA -0.142 4.198 4.340 0.001 0.000 0.234 81 R C 2.344 178.610 176.300 -0.056 0.000 1.134 81 R CA 1.781 57.840 56.100 -0.068 0.000 0.952 81 R CB -0.082 30.182 30.300 -0.061 0.000 0.850 81 R HN 0.308 nan 8.270 nan 0.000 0.433 82 Q N 0.499 120.262 119.800 -0.062 0.000 2.124 82 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 82 Q C 2.143 178.115 176.000 -0.047 0.000 0.977 82 Q CA 1.125 56.902 55.803 -0.043 0.000 0.850 82 Q CB -0.378 28.340 28.738 -0.034 0.000 0.901 82 Q HN 0.308 nan 8.270 nan 0.000 0.429 83 L N 0.572 121.758 121.223 -0.062 0.000 2.017 83 L HA -0.078 4.263 4.340 0.001 0.000 0.208 83 L C 2.129 178.972 176.870 -0.045 0.000 1.073 83 L CA 2.083 56.887 54.840 -0.060 0.000 0.745 83 L CB -0.790 41.229 42.059 -0.067 0.000 0.894 83 L HN 0.124 nan 8.230 nan 0.000 0.432 84 A N -0.890 121.906 122.820 -0.041 0.000 1.898 84 A HA -0.174 4.146 4.320 0.001 0.000 0.216 84 A C 2.150 179.721 177.584 -0.021 0.000 1.181 84 A CA 1.634 53.655 52.037 -0.027 0.000 0.620 84 A CB -0.571 18.412 19.000 -0.028 0.000 0.819 84 A HN 0.597 nan 8.150 nan 0.000 0.442 85 E N -0.259 119.926 120.200 -0.024 0.000 2.106 85 E HA -0.157 4.194 4.350 0.001 0.000 0.192 85 E C 1.855 178.447 176.600 -0.014 0.000 0.984 85 E CA 1.249 57.639 56.400 -0.016 0.000 0.806 85 E CB -0.132 29.558 29.700 -0.016 0.000 0.750 85 E HN 0.727 nan 8.360 nan 0.000 0.458 86 E N -0.253 119.934 120.200 -0.021 0.000 2.250 86 E HA -0.054 4.296 4.350 0.001 0.000 0.192 86 E C 1.747 178.330 176.600 -0.030 0.000 0.986 86 E CA 1.424 57.811 56.400 -0.022 0.000 0.849 86 E CB 0.353 30.038 29.700 -0.026 0.000 0.797 86 E HN 0.245 nan 8.360 nan 0.000 0.482 87 T N -4.141 110.392 114.554 -0.035 0.000 3.016 87 T HA 0.302 4.652 4.350 0.001 0.000 0.271 87 T C 1.403 176.103 174.700 0.001 0.000 0.968 87 T CA 0.370 62.449 62.100 -0.035 0.000 0.891 87 T CB 0.983 69.800 68.868 -0.084 0.000 1.149 87 T HN 0.189 nan 8.240 nan 0.000 0.524 88 G N 1.628 110.428 108.800 0.000 0.000 2.153 88 G HA2 -0.195 3.765 3.960 0.001 0.000 0.252 88 G HA3 -0.195 3.765 3.960 0.001 0.000 0.252 88 G C -0.147 174.765 174.900 0.021 0.000 0.994 88 G CA 0.610 45.718 45.100 0.013 0.000 0.698 88 G HN 0.689 nan 8.290 nan 0.000 0.521 89 L N -0.008 121.225 121.223 0.017 0.000 2.303 89 L HA 0.876 5.216 4.340 0.001 0.000 0.266 89 L C 0.544 177.418 176.870 0.007 0.000 1.011 89 L CA -0.484 54.374 54.840 0.029 0.000 0.818 89 L CB 2.251 44.345 42.059 0.058 0.000 1.326 89 L HN 0.433 nan 8.230 nan 0.000 0.435 90 S N -0.653 115.055 115.700 0.012 0.000 2.564 90 S HA 0.964 5.434 4.470 0.001 0.000 0.274 90 S C -0.660 173.944 174.600 0.007 0.000 1.124 90 S CA -0.312 57.886 58.200 -0.004 0.000 0.869 90 S CB 2.352 65.546 63.200 -0.009 0.000 1.105 90 S HN 0.988 nan 8.310 nan 0.000 0.472 91 G N 0.291 109.089 108.800 -0.003 0.000 2.619 91 G HA2 0.544 4.504 3.960 0.001 0.000 0.305 91 G HA3 0.544 4.504 3.960 0.001 0.000 0.305 91 G C -2.182 172.719 174.900 0.000 0.000 1.330 91 G CA -0.783 44.323 45.100 0.009 0.000 0.789 91 G HN 0.656 nan 8.290 nan 0.000 0.487 92 D N 1.274 121.681 120.400 0.012 0.000 2.339 92 D HA 0.354 4.995 4.640 0.001 0.000 0.241 92 D C 0.121 176.434 176.300 0.022 0.000 1.183 92 D CA 0.247 54.254 54.000 0.012 0.000 0.859 92 D CB 1.714 42.525 40.800 0.018 0.000 1.067 92 D HN 0.152 nan 8.370 nan 0.000 0.484 93 L N 1.761 122.996 121.223 0.019 0.000 2.325 93 L HA 0.420 4.760 4.340 0.001 0.000 0.279 93 L C 0.561 177.512 176.870 0.136 0.000 1.054 93 L CA -0.346 54.530 54.840 0.060 0.000 0.804 93 L CB 1.352 43.397 42.059 -0.023 0.000 1.200 93 L HN 0.131 nan 8.230 nan 0.000 0.436 94 T N 0.755 115.417 114.554 0.181 0.000 2.881 94 T HA 0.248 4.599 4.350 0.001 0.000 0.290 94 T C -0.880 173.880 174.700 0.101 0.000 1.000 94 T CA -0.456 61.726 62.100 0.137 0.000 0.978 94 T CB 1.064 69.945 68.868 0.022 0.000 0.997 94 T HN 0.279 nan 8.240 nan 0.000 0.443 95 Y N 3.627 123.865 120.300 -0.103 0.000 2.526 95 Y HA 0.303 4.853 4.550 0.001 0.000 0.330 95 Y C 0.294 175.884 175.900 -0.517 0.000 1.156 95 Y CA -0.322 57.420 58.100 -0.597 0.000 1.419 95 Y CB 0.259 38.437 38.460 -0.470 0.000 1.250 95 Y HN 0.658 nan 8.280 nan 0.000 0.540 96 L N 5.536 125.871 121.223 -1.480 0.000 2.488 96 L HA 0.309 4.649 4.340 0.001 0.000 0.186 96 L C -0.536 175.465 176.870 -1.448 0.000 1.124 96 L CA 0.156 54.142 54.840 -1.422 0.000 0.838 96 L CB 0.089 41.033 42.059 -1.859 0.000 1.107 96 L HN 0.685 nan 8.230 nan 0.000 0.494 97 F N -2.788 116.509 119.950 -1.089 0.000 2.978 97 F HA 0.548 5.075 4.527 0.001 0.000 0.324 97 F C -0.766 174.815 175.800 -0.364 0.000 1.157 97 F CA -1.103 56.524 58.000 -0.622 0.000 0.879 97 F CB 1.092 39.931 39.000 -0.268 0.000 1.364 97 F HN -0.146 nan 8.300 nan 0.000 0.465 98 S N -0.064 115.756 115.700 0.200 0.000 2.627 98 S HA 0.912 5.383 4.470 0.001 0.000 0.283 98 S C -1.661 172.940 174.600 0.001 0.000 1.127 98 S CA -0.668 57.525 58.200 -0.011 0.000 0.863 98 S CB 2.500 65.550 63.200 -0.250 0.000 1.121 98 S HN 1.671 nan 8.310 nan 0.000 0.479 99 Y N -1.876 118.251 120.300 -0.290 0.000 2.592 99 Y HA 0.751 5.302 4.550 0.001 0.000 0.334 99 Y C -2.064 173.627 175.900 -0.348 0.000 1.136 99 Y CA -1.860 56.089 58.100 -0.252 0.000 1.042 99 Y CB 0.415 38.798 38.460 -0.128 0.000 1.325 99 Y HN 0.574 nan 8.280 nan 0.000 0.457 100 F N 2.843 122.808 119.950 0.026 0.000 2.411 100 F HA 0.365 4.892 4.527 0.001 0.000 0.355 100 F C 1.530 177.382 175.800 0.087 0.000 1.117 100 F CA -0.370 57.596 58.000 -0.058 0.000 1.139 100 F CB 1.794 40.763 39.000 -0.051 0.000 1.120 100 F HN 0.655 nan 8.300 nan 0.000 0.493 101 V N 0.119 120.121 119.914 0.147 0.000 2.392 101 V HA -0.145 3.976 4.120 0.001 0.000 0.249 101 V C 0.764 176.951 176.094 0.154 0.000 1.059 101 V CA 1.906 64.334 62.300 0.214 0.000 1.051 101 V CB -0.337 31.527 31.823 0.068 0.000 0.658 101 V HN 0.712 nan 8.190 nan 0.000 0.455 102 S N 0.692 116.432 115.700 0.067 0.000 2.769 102 S HA 0.361 4.832 4.470 0.001 0.000 0.150 102 S C -1.692 172.881 174.600 -0.045 0.000 1.034 102 S CA -0.116 58.121 58.200 0.061 0.000 1.096 102 S CB 1.098 64.388 63.200 0.148 0.000 1.567 102 S HN 0.456 nan 8.310 nan 0.000 0.435 103 P HA -0.007 nan 4.420 nan 0.000 0.226 103 P C 1.447 178.699 177.300 -0.080 0.000 1.146 103 P CA 0.967 63.997 63.100 -0.116 0.000 0.773 103 P CB -0.293 31.318 31.700 -0.148 0.000 0.772 104 G N -0.718 108.105 108.800 0.040 0.000 2.534 104 G HA2 -0.116 3.845 3.960 0.001 0.000 0.217 104 G HA3 -0.116 3.845 3.960 0.001 0.000 0.217 104 G C 0.958 175.992 174.900 0.223 0.000 1.128 104 G CA 0.578 45.750 45.100 0.120 0.000 0.784 104 G HN 0.474 nan 8.290 nan 0.000 0.542 105 F N -2.039 117.919 119.950 0.014 0.000 2.953 105 F HA 0.426 4.953 4.527 0.000 0.000 0.382 105 F C -0.205 175.613 175.800 0.029 0.000 0.965 105 F CA 0.146 58.164 58.000 0.030 0.000 1.081 105 F CB 0.685 39.713 39.000 0.047 0.000 1.132 105 F HN -0.037 nan 8.300 nan 0.000 0.567 106 T N 0.981 115.070 114.554 -0.776 0.000 2.906 106 T HA 0.341 4.692 4.350 0.001 0.000 0.295 106 T C -0.352 174.184 174.700 -0.273 0.000 1.075 106 T CA 0.070 61.820 62.100 -0.583 0.000 1.005 106 T CB 1.585 69.922 68.868 -0.884 0.000 1.136 106 T HN 0.299 nan 8.240 nan 0.000 0.498 107 D N 1.404 121.739 120.400 -0.108 0.000 2.340 107 D HA 0.067 4.708 4.640 0.001 0.000 0.217 107 D C 0.501 176.885 176.300 0.140 0.000 1.081 107 D CA -0.231 53.783 54.000 0.023 0.000 0.842 107 D CB -0.133 40.693 40.800 0.043 0.000 0.934 107 D HN 0.698 nan 8.370 nan 0.000 0.511 108 E N 1.318 121.523 120.200 0.008 0.000 2.493 108 E HA -0.044 4.307 4.350 0.001 0.000 0.255 108 E C -0.438 176.126 176.600 -0.059 0.000 0.999 108 E CA 0.081 56.452 56.400 -0.048 0.000 0.934 108 E CB 0.465 29.958 29.700 -0.344 0.000 0.940 108 E HN 0.061 nan 8.360 nan 0.000 0.473 109 K N 3.163 123.471 120.400 -0.153 0.000 2.270 109 K HA 0.311 4.631 4.320 0.001 0.000 0.255 109 K C -1.402 174.891 176.600 -0.511 0.000 0.936 109 K CA -0.601 55.379 56.287 -0.511 0.000 0.809 109 K CB 1.750 33.867 32.500 -0.638 0.000 1.131 109 K HN 0.400 nan 8.250 nan 0.000 0.427 110 T N 3.219 117.292 114.554 -0.802 0.000 2.792 110 T HA 0.295 4.645 4.350 0.001 0.000 0.280 110 T C -1.233 173.116 174.700 -0.585 0.000 0.990 110 T CA -0.643 61.074 62.100 -0.638 0.000 0.960 110 T CB 0.547 68.891 68.868 -0.875 0.000 0.939 110 T HN 0.509 nan 8.240 nan 0.000 0.439 111 H N 0.848 119.871 119.070 -0.079 0.000 2.519 111 H HA 0.537 5.094 4.556 0.001 0.000 0.316 111 H C -0.253 175.115 175.328 0.067 0.000 1.065 111 H CA -0.540 55.542 56.048 0.057 0.000 1.264 111 H CB 0.704 30.577 29.762 0.186 0.000 1.413 111 H HN 0.288 nan 8.280 nan 0.000 0.465 112 V N 4.765 124.648 119.914 -0.051 0.000 2.427 112 V HA 0.323 4.444 4.120 0.001 0.000 0.286 112 V C -0.375 175.392 176.094 -0.545 0.000 1.034 112 V CA -0.539 61.673 62.300 -0.147 0.000 0.893 112 V CB 0.340 32.096 31.823 -0.111 0.000 0.982 112 V HN 0.521 nan 8.190 nan 0.000 0.452 113 F N 3.630 123.444 119.950 -0.227 0.000 2.579 113 F HA 0.716 5.244 4.527 0.002 0.000 0.324 113 F C -0.290 175.348 175.800 -0.271 0.000 1.058 113 F CA -0.958 56.902 58.000 -0.233 0.000 0.944 113 F CB 1.883 40.833 39.000 -0.084 0.000 1.245 113 F HN 0.317 nan 8.300 nan 0.000 0.477 114 L N 2.061 123.247 121.223 -0.061 0.000 2.317 114 L HA 0.878 5.219 4.340 0.001 0.000 0.281 114 L C -0.798 176.084 176.870 0.020 0.000 1.024 114 L CA -0.430 54.362 54.840 -0.081 0.000 0.810 114 L CB 1.217 43.205 42.059 -0.118 0.000 1.240 114 L HN 0.670 nan 8.230 nan 0.000 0.427 115 A N 4.548 127.381 122.820 0.022 0.000 2.331 115 A HA 0.817 5.138 4.320 0.001 0.000 0.320 115 A C -0.780 176.833 177.584 0.050 0.000 1.138 115 A CA -0.512 51.544 52.037 0.031 0.000 0.790 115 A CB 0.745 19.753 19.000 0.014 0.000 1.206 115 A HN 0.802 nan 8.150 nan 0.000 0.470 116 E N 0.643 120.871 120.200 0.048 0.000 2.410 116 E HA 0.439 4.790 4.350 0.001 0.000 0.269 116 E C -0.835 175.793 176.600 0.047 0.000 0.937 116 E CA -1.238 55.195 56.400 0.055 0.000 0.793 116 E CB 1.326 31.056 29.700 0.050 0.000 1.314 116 E HN 0.740 nan 8.360 nan 0.000 0.447 117 N N 0.631 119.358 118.700 0.046 0.000 2.725 117 N HA -0.205 4.536 4.740 0.001 0.000 0.251 117 N C -0.832 174.702 175.510 0.040 0.000 1.031 117 N CA -0.170 52.901 53.050 0.035 0.000 0.720 117 N CB -1.316 37.186 38.487 0.025 0.000 0.930 117 N HN 0.329 nan 8.380 nan 0.000 0.543 118 L N 0.230 121.489 121.223 0.060 0.000 2.490 118 L HA 0.141 4.482 4.340 0.001 0.000 0.274 118 L C 0.784 177.689 176.870 0.057 0.000 1.201 118 L CA 0.741 55.625 54.840 0.074 0.000 0.869 118 L CB 0.413 42.555 42.059 0.138 0.000 1.123 118 L HN 0.166 nan 8.230 nan 0.000 0.484 119 K N 2.695 123.125 120.400 0.050 0.000 2.468 119 K HA 0.301 4.621 4.320 0.001 0.000 0.252 119 K C -1.017 175.609 176.600 0.043 0.000 0.932 119 K CA -0.794 55.516 56.287 0.038 0.000 0.794 119 K CB 2.471 34.984 32.500 0.022 0.000 1.241 119 K HN 0.468 nan 8.250 nan 0.000 0.428 120 E N 2.401 122.627 120.200 0.044 0.000 2.180 120 E HA 0.063 4.414 4.350 0.001 0.000 0.283 120 E C 0.535 177.152 176.600 0.028 0.000 1.061 120 E CA -0.254 56.172 56.400 0.045 0.000 0.861 120 E CB 0.775 30.505 29.700 0.051 0.000 1.056 120 E HN 0.478 nan 8.360 nan 0.000 0.407 121 V N 0.761 120.688 119.914 0.022 0.000 3.661 121 V HA 0.320 4.441 4.120 0.001 0.000 0.271 121 V C 0.245 176.346 176.094 0.011 0.000 1.315 121 V CA 0.101 62.408 62.300 0.012 0.000 1.072 121 V CB -0.038 31.788 31.823 0.005 0.000 0.830 121 V HN 0.460 nan 8.190 nan 0.000 0.443 122 E N 0.136 120.345 120.200 0.015 0.000 2.416 122 E HA 0.832 5.183 4.350 0.001 0.000 0.273 122 E C -0.678 175.934 176.600 0.020 0.000 0.935 122 E CA -0.410 55.998 56.400 0.013 0.000 0.784 122 E CB 2.464 32.169 29.700 0.008 0.000 1.301 122 E HN 0.379 nan 8.360 nan 0.000 0.454 130 A N 4.164 126.992 122.820 0.014 0.000 2.015 130 A HA 0.160 4.481 4.320 0.001 0.000 0.219 130 A C 0.833 178.428 177.584 0.017 0.000 1.163 130 A CA 0.844 52.891 52.037 0.016 0.000 0.646 130 A CB -0.341 18.669 19.000 0.016 0.000 0.806 130 A HN 0.481 nan 8.150 nan 0.000 0.448 131 I N 0.164 120.743 120.570 0.014 0.000 2.339 131 I HA 0.207 4.377 4.170 0.001 0.000 0.290 131 I C -0.049 176.075 176.117 0.011 0.000 0.994 131 I CA -0.374 60.934 61.300 0.013 0.000 1.191 131 I CB 1.650 39.655 38.000 0.008 0.000 1.343 131 I HN 0.251 nan 8.210 nan 0.000 0.458 132 E N 6.375 126.584 120.200 0.014 0.000 2.174 132 E HA 0.321 4.671 4.350 0.001 0.000 0.282 132 E C -1.235 175.369 176.600 0.006 0.000 0.992 132 E CA -0.625 55.785 56.400 0.016 0.000 0.803 132 E CB 1.610 31.322 29.700 0.021 0.000 1.090 132 E HN 0.340 nan 8.360 nan 0.000 0.396 133 V N 5.308 125.221 119.914 -0.001 0.000 2.455 133 V HA 0.117 4.238 4.120 0.001 0.000 0.273 133 V C -0.147 175.940 176.094 -0.011 0.000 1.045 133 V CA -0.364 61.907 62.300 -0.049 0.000 0.976 133 V CB 1.289 33.077 31.823 -0.059 0.000 0.993 133 V HN 0.488 nan 8.190 nan 0.000 0.475 134 V N 5.392 125.292 119.914 -0.023 0.000 2.289 134 V HA 0.305 4.425 4.120 0.001 0.000 0.272 134 V C -0.556 175.627 176.094 0.149 0.000 1.026 134 V CA -0.824 61.527 62.300 0.086 0.000 0.807 134 V CB 0.782 32.670 31.823 0.109 0.000 1.044 134 V HN 0.884 nan 8.190 nan 0.000 0.443 135 W N 5.448 126.829 121.300 0.134 0.000 2.304 135 W HA 0.644 5.304 4.660 0.001 0.000 0.313 135 W C 0.163 176.780 176.519 0.164 0.000 1.323 135 W CA -0.072 57.349 57.345 0.127 0.000 1.223 135 W CB 0.950 30.447 29.460 0.062 0.000 1.237 135 W HN 0.409 nan 8.180 nan 0.000 0.535 136 M N 3.725 123.631 119.600 0.510 0.000 2.365 136 M HA 0.380 4.861 4.480 0.001 0.000 0.287 136 M C -0.666 175.832 176.300 0.331 0.000 1.154 136 M CA -0.762 54.754 55.300 0.359 0.000 0.941 136 M CB 1.516 34.273 32.600 0.263 0.000 1.704 136 M HN 0.393 nan 8.290 nan 0.000 0.479 137 R N 4.097 124.700 120.500 0.173 0.000 2.522 137 R HA 0.132 4.472 4.340 0.001 0.000 0.284 137 R C -2.034 174.320 176.300 0.089 0.000 1.032 137 R CA -1.175 54.965 56.100 0.066 0.000 1.049 137 R CB 0.029 30.352 30.300 0.038 0.000 0.956 137 R HN 0.404 nan 8.270 nan 0.000 0.422 138 P HA -0.184 nan 4.420 nan 0.000 0.217 138 P C 0.366 177.797 177.300 0.218 0.000 1.148 138 P CA 1.245 64.386 63.100 0.067 0.000 0.828 138 P CB 0.309 31.764 31.700 -0.409 0.000 0.783 139 E N -0.557 119.734 120.200 0.151 0.000 2.110 139 E HA -0.181 4.170 4.350 0.001 0.000 0.193 139 E C 1.961 178.676 176.600 0.192 0.000 0.988 139 E CA 1.031 57.594 56.400 0.273 0.000 0.804 139 E CB -0.606 29.224 29.700 0.215 0.000 0.745 139 E HN 0.287 nan 8.360 nan 0.000 0.458 140 E N 0.140 120.417 120.200 0.128 0.000 2.152 140 E HA -0.043 4.307 4.350 0.001 0.000 0.192 140 E C 2.014 178.650 176.600 0.061 0.000 0.983 140 E CA 0.977 57.427 56.400 0.084 0.000 0.818 140 E CB -0.269 29.468 29.700 0.062 0.000 0.758 140 E HN 0.271 nan 8.360 nan 0.000 0.467 141 A N 1.369 124.231 122.820 0.071 0.000 1.898 141 A HA -0.139 4.181 4.320 0.001 0.000 0.216 141 A C 2.237 179.899 177.584 0.130 0.000 1.181 141 A CA 1.192 53.220 52.037 -0.015 0.000 0.620 141 A CB -0.580 18.350 19.000 -0.117 0.000 0.819 141 A HN 0.246 nan 8.150 nan 0.000 0.442 142 L N 0.216 121.612 121.223 0.289 0.000 2.046 142 L HA -0.146 4.194 4.340 0.001 0.000 0.208 142 L C 2.254 179.242 176.870 0.198 0.000 1.077 142 L CA 2.711 57.750 54.840 0.331 0.000 0.747 142 L CB -0.666 41.557 42.059 0.273 0.000 0.896 142 L HN 0.621 nan 8.230 nan 0.000 0.432 143 E N -0.666 119.611 120.200 0.128 0.000 2.051 143 E HA -0.243 4.108 4.350 0.001 0.000 0.192 143 E C 2.310 178.924 176.600 0.024 0.000 0.991 143 E CA 1.091 57.533 56.400 0.070 0.000 0.799 143 E CB -0.087 29.648 29.700 0.059 0.000 0.748 143 E HN 0.483 nan 8.360 nan 0.000 0.449 144 R N -0.350 120.149 120.500 -0.001 0.000 2.081 144 R HA -0.163 4.178 4.340 0.001 0.000 0.235 144 R C 2.664 178.912 176.300 -0.086 0.000 1.131 144 R CA 1.521 57.588 56.100 -0.055 0.000 0.960 144 R CB -0.656 29.590 30.300 -0.090 0.000 0.856 144 R HN 0.444 nan 8.270 nan 0.000 0.436 145 H N 1.252 120.204 119.070 -0.196 0.000 2.321 145 H HA -0.104 4.453 4.556 0.001 0.000 0.300 145 H C 1.729 177.002 175.328 -0.093 0.000 1.087 145 H CA 1.638 57.541 56.048 -0.243 0.000 1.319 145 H CB 0.254 29.794 29.762 -0.370 0.000 1.379 145 H HN 0.275 nan 8.280 nan 0.000 0.501 146 Q N 0.199 119.951 119.800 -0.079 0.000 2.234 146 Q HA -0.109 4.232 4.340 0.001 0.000 0.206 146 Q C 2.135 178.059 176.000 -0.126 0.000 0.980 146 Q CA 1.079 56.825 55.803 -0.097 0.000 0.869 146 Q CB 0.064 28.808 28.738 0.010 0.000 0.912 146 Q HN 0.426 nan 8.270 nan 0.000 0.436 147 R N -0.786 119.650 120.500 -0.108 0.000 2.310 147 R HA 0.069 4.410 4.340 0.001 0.000 0.202 147 R C 0.906 177.135 176.300 -0.118 0.000 0.933 147 R CA 0.501 56.547 56.100 -0.090 0.000 1.054 147 R CB 0.369 30.633 30.300 -0.060 0.000 0.985 147 R HN 0.335 nan 8.270 nan 0.000 0.489 148 G N 1.514 110.201 108.800 -0.188 0.000 2.153 148 G HA2 -0.311 3.649 3.960 0.001 0.000 0.252 148 G HA3 -0.311 3.649 3.960 0.001 0.000 0.252 148 G C 0.476 175.297 174.900 -0.133 0.000 0.994 148 G CA 0.550 45.540 45.100 -0.184 0.000 0.698 148 G HN 0.477 nan 8.290 nan 0.000 0.521 149 E N -1.402 118.723 120.200 -0.126 0.000 2.340 149 E HA 0.381 4.731 4.350 0.001 0.000 0.194 149 E C 0.738 177.273 176.600 -0.109 0.000 0.996 149 E CA 0.743 57.085 56.400 -0.097 0.000 0.869 149 E CB 1.040 30.692 29.700 -0.081 0.000 0.835 149 E HN 0.467 nan 8.360 nan 0.000 0.493 150 V N 1.148 120.976 119.914 -0.144 0.000 3.012 150 V HA 0.194 4.314 4.120 0.001 0.000 0.307 150 V C -1.549 174.460 176.094 -0.142 0.000 1.166 150 V CA -0.805 61.394 62.300 -0.168 0.000 0.974 150 V CB 2.342 34.012 31.823 -0.254 0.000 1.040 150 V HN -0.091 nan 8.190 nan 0.000 0.428 151 E N 3.364 123.495 120.200 -0.116 0.000 2.227 151 E HA 0.526 4.877 4.350 0.001 0.000 0.268 151 E C -1.348 175.152 176.600 -0.167 0.000 0.990 151 E CA -0.243 56.142 56.400 -0.024 0.000 0.856 151 E CB 2.061 31.778 29.700 0.028 0.000 1.159 151 E HN 0.564 nan 8.360 nan 0.000 0.401 152 F N 0.284 120.215 119.950 -0.032 0.000 2.522 152 F HA 0.252 4.779 4.527 0.001 0.000 0.324 152 F C 0.949 176.734 175.800 -0.024 0.000 1.077 152 F CA -0.757 57.184 58.000 -0.097 0.000 0.944 152 F CB 1.754 40.602 39.000 -0.254 0.000 1.175 152 F HN 0.323 nan 8.300 nan 0.000 0.468 153 S N 1.280 117.136 115.700 0.259 0.000 2.713 153 S HA 0.626 5.096 4.470 0.001 0.000 0.283 153 S C 0.764 175.434 174.600 0.116 0.000 1.161 153 S CA -0.281 58.017 58.200 0.162 0.000 0.999 153 S CB 1.550 64.842 63.200 0.152 0.000 1.039 153 S HN 0.796 nan 8.310 nan 0.000 0.548 154 A N 1.279 124.152 122.820 0.089 0.000 1.908 154 A HA -0.075 4.245 4.320 0.001 0.000 0.218 154 A C 2.397 179.982 177.584 0.002 0.000 1.181 154 A CA 2.426 54.469 52.037 0.011 0.000 0.627 154 A CB -2.121 16.912 19.000 0.054 0.000 0.818 154 A HN 1.199 nan 8.150 nan 0.000 0.445 155 T N -2.567 112.059 114.554 0.119 0.000 2.788 155 T HA -0.005 4.346 4.350 0.001 0.000 0.268 155 T C 1.903 176.660 174.700 0.095 0.000 1.044 155 T CA 1.700 63.881 62.100 0.136 0.000 1.139 155 T CB -0.999 67.969 68.868 0.167 0.000 0.867 155 T HN 0.445 nan 8.240 nan 0.000 0.454 156 G N 1.458 110.338 108.800 0.134 0.000 2.418 156 G HA2 -0.066 3.894 3.960 0.001 0.000 0.217 156 G HA3 -0.066 3.894 3.960 0.001 0.000 0.217 156 G C 1.466 176.290 174.900 -0.127 0.000 1.158 156 G CA 0.912 46.144 45.100 0.219 0.000 0.771 156 G HN 0.478 nan 8.290 nan 0.000 0.545 157 L N 0.794 121.753 121.223 -0.439 0.000 2.056 157 L HA 0.033 4.373 4.340 0.001 0.000 0.207 157 L C 2.897 179.583 176.870 -0.307 0.000 1.078 157 L CA 1.349 55.750 54.840 -0.732 0.000 0.749 157 L CB -0.550 41.169 42.059 -0.568 0.000 0.901 157 L HN 0.074 nan 8.230 nan 0.000 0.433 158 V N 0.193 120.006 119.914 -0.167 0.000 2.332 158 V HA -0.244 3.876 4.120 0.001 0.000 0.248 158 V C 2.607 178.761 176.094 0.100 0.000 1.055 158 V CA 1.863 64.130 62.300 -0.056 0.000 1.038 158 V CB -1.552 30.233 31.823 -0.063 0.000 0.651 158 V HN 0.650 nan 8.190 nan 0.000 0.450 159 G N -0.448 108.405 108.800 0.089 0.000 2.421 159 G HA2 -0.211 3.749 3.960 0.001 0.000 0.216 159 G HA3 -0.211 3.749 3.960 0.001 0.000 0.216 159 G C 1.679 176.713 174.900 0.223 0.000 1.171 159 G CA 1.239 46.425 45.100 0.143 0.000 0.775 159 G HN 0.382 nan 8.290 nan 0.000 0.543 160 V N 1.007 121.025 119.914 0.173 0.000 2.295 160 V HA -0.135 3.985 4.120 0.001 0.000 0.246 160 V C 2.930 179.241 176.094 0.362 0.000 1.049 160 V CA 1.581 64.044 62.300 0.271 0.000 1.024 160 V CB -0.467 31.414 31.823 0.096 0.000 0.648 160 V HN 0.345 nan 8.190 nan 0.000 0.447 161 L N -1.440 119.884 121.223 0.168 0.000 2.093 161 L HA -0.196 4.144 4.340 0.001 0.000 0.208 161 L C 2.501 179.466 176.870 0.157 0.000 1.085 161 L CA 1.925 56.839 54.840 0.124 0.000 0.755 161 L CB -0.740 41.313 42.059 -0.009 0.000 0.904 161 L HN 0.395 nan 8.230 nan 0.000 0.435 162 Y N 0.042 120.433 120.300 0.153 0.000 2.128 162 Y HA -0.375 4.175 4.550 0.001 0.000 0.284 162 Y C 2.731 178.752 175.900 0.202 0.000 1.154 162 Y CA 1.796 60.040 58.100 0.241 0.000 1.149 162 Y CB -0.564 38.096 38.460 0.332 0.000 0.976 162 Y HN 0.165 nan 8.280 nan 0.000 0.505 163 Y N 0.104 120.481 120.300 0.128 0.000 2.097 163 Y HA -0.337 4.214 4.550 0.001 0.000 0.282 163 Y C 2.635 178.451 175.900 -0.141 0.000 1.152 163 Y CA 2.465 60.559 58.100 -0.010 0.000 1.136 163 Y CB -1.049 37.410 38.460 -0.001 0.000 0.975 163 Y HN 0.230 nan 8.280 nan 0.000 0.498 164 H N -0.431 118.540 119.070 -0.164 0.000 2.457 164 H HA -0.093 4.464 4.556 0.001 0.000 0.297 164 H C 2.180 177.260 175.328 -0.413 0.000 1.092 164 H CA 1.234 57.106 56.048 -0.292 0.000 1.309 164 H CB -0.238 29.493 29.762 -0.052 0.000 1.382 164 H HN 0.568 nan 8.280 nan 0.000 0.535 165 A N -0.090 122.483 122.820 -0.411 0.000 1.911 165 A HA 0.041 4.362 4.320 0.001 0.000 0.212 165 A C 1.533 178.519 177.584 -0.996 0.000 1.189 165 A CA 0.684 52.243 52.037 -0.797 0.000 0.639 165 A CB -0.203 18.108 19.000 -1.148 0.000 0.839 165 A HN 0.262 nan 8.150 nan 0.000 0.449 166 F N -1.816 117.873 119.950 -0.436 0.000 2.817 166 F HA 0.370 4.897 4.527 0.001 0.000 0.333 166 F C 0.878 176.480 175.800 -0.329 0.000 1.085 166 F CA -0.058 57.705 58.000 -0.394 0.000 1.170 166 F CB 0.658 39.357 39.000 -0.502 0.000 1.066 166 F HN -0.047 nan 8.300 nan 0.000 0.564 167 L N 0.033 121.105 121.223 -0.252 0.000 3.014 167 L HA 0.321 4.662 4.340 0.001 0.000 0.263 167 L C 0.604 177.301 176.870 -0.287 0.000 1.207 167 L CA -0.037 54.711 54.840 -0.153 0.000 1.017 167 L CB 0.091 42.169 42.059 0.032 0.000 1.360 167 L HN -0.063 nan 8.230 nan 0.000 0.560 168 R N 0.906 121.159 120.500 -0.411 0.000 2.539 168 R HA 0.585 4.926 4.340 0.001 0.000 0.275 168 R C 0.239 176.450 176.300 -0.148 0.000 1.077 168 R CA 0.501 56.360 56.100 -0.402 0.000 1.097 168 R CB 1.203 31.242 30.300 -0.435 0.000 1.018 168 R HN 0.226 nan 8.270 nan 0.000 0.483 169 G N 0.000 108.760 108.800 -0.067 0.000 5.446 169 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 169 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 169 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925