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 3p9z_1_A DATA FIRST_RESID 2 DATA SEQUENCE REIVWVHSQR IAPYKTLILN EFCYYPLELD PTPFNALIFT SKNAVFSLLE DATA SEQUENCE TLKNSPKLKX LQNIPAYALS EPTAKTLQDH HFKVAFXGEX XXXXXXXXEI DATA SEQUENCE FPLLEKKSVL YLRAKEIVSS LDTILLEHGI DFKQAVVYEN KLKHLTLSEQ DATA SEQUENCE NALKPKEKSI LIFTAISHAK AFLHYFEFLE NYTAISIGNT TALYLQEQGI DATA SEQUENCE PSYIAKKPSL EACLELALSL R 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.298 176.300 -0.003 0.000 0.893 2 R CA 0.000 56.101 56.100 0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 0.000 0.000 0.687 3 E N 2.594 122.789 120.200 -0.009 0.000 2.316 3 E HA 0.207 4.557 4.350 0.001 0.000 0.275 3 E C -0.311 176.263 176.600 -0.043 0.000 1.029 3 E CA -0.016 56.378 56.400 -0.010 0.000 0.871 3 E CB 1.031 30.720 29.700 -0.018 0.000 1.022 3 E HN 0.282 nan 8.360 nan 0.000 0.418 4 I N 3.724 124.290 120.570 -0.006 0.000 2.315 4 I HA 0.150 4.320 4.170 0.001 0.000 0.291 4 I C -0.508 175.535 176.117 -0.124 0.000 1.006 4 I CA -0.598 60.633 61.300 -0.116 0.000 1.265 4 I CB 1.193 39.116 38.000 -0.128 0.000 1.387 4 I HN 0.111 nan 8.210 nan 0.000 0.475 5 V N 5.762 125.505 119.914 -0.286 0.000 2.487 5 V HA 0.310 4.431 4.120 0.001 0.000 0.298 5 V C -0.844 175.030 176.094 -0.366 0.000 1.028 5 V CA -0.732 61.433 62.300 -0.224 0.000 0.860 5 V CB 1.330 33.020 31.823 -0.221 0.000 0.991 5 V HN 0.561 nan 8.190 nan 0.000 0.427 6 W N 3.316 124.509 121.300 -0.177 0.000 2.316 6 W HA 0.594 5.254 4.660 0.000 0.000 0.311 6 W C -0.228 176.179 176.519 -0.186 0.000 1.217 6 W CA -0.534 56.691 57.345 -0.199 0.000 1.199 6 W CB 1.281 30.668 29.460 -0.121 0.000 1.202 6 W HN 0.312 nan 8.180 nan 0.000 0.528 7 V N 4.477 124.359 119.914 -0.054 0.000 2.304 7 V HA 0.333 4.453 4.120 0.001 0.000 0.278 7 V C -0.493 175.552 176.094 -0.082 0.000 1.018 7 V CA -0.520 61.747 62.300 -0.056 0.000 0.814 7 V CB 0.138 31.836 31.823 -0.209 0.000 1.021 7 V HN 0.662 nan 8.190 nan 0.000 0.440 8 H N 2.492 121.310 119.070 -0.421 0.000 2.902 8 H HA 0.374 4.930 4.556 0.000 0.000 0.297 8 H C 0.835 175.887 175.328 -0.459 0.000 1.406 8 H CA 0.084 55.751 56.048 -0.634 0.000 1.134 8 H CB 1.732 31.422 29.762 -0.121 0.000 1.833 8 H HN 0.320 nan 8.280 nan 0.000 0.527 9 S N -0.269 114.881 115.700 -0.917 0.000 2.524 9 S HA 0.265 4.736 4.470 0.001 0.000 0.216 9 S C 0.264 174.692 174.600 -0.286 0.000 0.987 9 S CA 0.004 58.011 58.200 -0.321 0.000 0.909 9 S CB 0.466 63.655 63.200 -0.019 0.000 0.781 9 S HN 0.484 nan 8.310 nan 0.000 0.521 10 Q N 0.549 120.095 119.800 -0.424 0.000 2.379 10 Q HA 0.469 4.809 4.340 0.001 0.000 0.278 10 Q C -1.066 174.908 176.000 -0.044 0.000 1.068 10 Q CA -0.676 55.038 55.803 -0.149 0.000 0.816 10 Q CB 2.381 31.057 28.738 -0.104 0.000 1.387 10 Q HN 0.291 nan 8.270 nan 0.000 0.413 11 R N 1.868 122.343 120.500 -0.043 0.000 2.489 11 R HA 0.228 4.568 4.340 0.001 0.000 0.287 11 R C -0.839 175.401 176.300 -0.100 0.000 1.053 11 R CA 0.366 56.442 56.100 -0.040 0.000 1.036 11 R CB 0.278 30.564 30.300 -0.023 0.000 0.966 11 R HN 0.547 nan 8.270 nan 0.000 0.432 12 I N 4.873 125.335 120.570 -0.180 0.000 2.442 12 I HA 0.244 4.415 4.170 0.001 0.000 0.279 12 I C 0.109 176.203 176.117 -0.037 0.000 1.081 12 I CA -0.415 60.709 61.300 -0.294 0.000 1.197 12 I CB 1.387 38.812 38.000 -0.959 0.000 1.394 12 I HN 0.690 nan 8.210 nan 0.000 0.488 13 A N 7.562 130.377 122.820 -0.009 0.000 2.498 13 A HA 0.380 4.701 4.320 0.001 0.000 0.239 13 A C -1.350 176.264 177.584 0.051 0.000 1.068 13 A CA -0.676 51.374 52.037 0.023 0.000 0.766 13 A CB -0.223 18.771 19.000 -0.010 0.000 1.003 13 A HN 0.594 nan 8.150 nan 0.000 0.497 14 P HA 0.148 nan 4.420 nan 0.000 0.258 14 P C -0.770 176.474 177.300 -0.094 0.000 1.416 14 P CA 0.044 63.087 63.100 -0.094 0.000 0.927 14 P CB -0.120 31.481 31.700 -0.164 0.000 1.444 15 Y N 1.138 121.494 120.300 0.093 0.000 2.346 15 Y HA 0.135 4.686 4.550 0.002 0.000 0.330 15 Y C 1.506 177.494 175.900 0.147 0.000 1.178 15 Y CA -0.440 57.764 58.100 0.173 0.000 1.331 15 Y CB 0.603 39.323 38.460 0.433 0.000 1.253 15 Y HN -0.173 nan 8.280 nan 0.000 0.529 16 K N 2.010 122.558 120.400 0.247 0.000 2.511 16 K HA 0.034 4.355 4.320 0.001 0.000 0.280 16 K C -0.902 175.831 176.600 0.221 0.000 1.008 16 K CA 0.519 56.900 56.287 0.158 0.000 1.050 16 K CB 0.122 32.668 32.500 0.078 0.000 0.889 16 K HN 0.715 nan 8.250 nan 0.000 0.484 17 T N 5.203 119.850 114.554 0.155 0.000 2.881 17 T HA 0.330 4.680 4.350 0.001 0.000 0.290 17 T C -1.196 173.563 174.700 0.099 0.000 1.000 17 T CA -0.761 61.436 62.100 0.161 0.000 0.978 17 T CB 0.941 69.887 68.868 0.131 0.000 0.997 17 T HN 0.306 nan 8.240 nan 0.000 0.443 18 L N 3.800 125.084 121.223 0.102 0.000 2.255 18 L HA 0.515 4.856 4.340 0.001 0.000 0.289 18 L C -0.280 176.659 176.870 0.114 0.000 1.046 18 L CA -0.120 54.792 54.840 0.121 0.000 0.816 18 L CB 0.531 42.702 42.059 0.185 0.000 1.197 18 L HN 0.636 nan 8.230 nan 0.000 0.427 19 I N 5.375 126.001 120.570 0.092 0.000 2.347 19 I HA 0.176 4.347 4.170 0.001 0.000 0.283 19 I C 0.705 176.887 176.117 0.109 0.000 1.058 19 I CA -0.010 61.332 61.300 0.070 0.000 1.202 19 I CB 0.644 38.660 38.000 0.025 0.000 1.386 19 I HN 0.575 nan 8.210 nan 0.000 0.475 20 L N 4.276 125.610 121.223 0.185 0.000 2.616 20 L HA 0.271 4.612 4.340 0.001 0.000 0.229 20 L C 0.293 177.261 176.870 0.163 0.000 1.110 20 L CA 0.238 55.203 54.840 0.210 0.000 0.884 20 L CB -0.290 41.977 42.059 0.345 0.000 1.115 20 L HN 0.547 nan 8.230 nan 0.000 0.481 21 N N 0.357 119.125 118.700 0.114 0.000 2.402 21 N HA 0.443 5.184 4.740 0.001 0.000 0.294 21 N C -0.886 174.554 175.510 -0.117 0.000 1.203 21 N CA -0.721 52.318 53.050 -0.019 0.000 0.838 21 N CB 1.521 39.959 38.487 -0.081 0.000 1.306 21 N HN 0.076 nan 8.380 nan 0.000 0.510 22 E N 0.181 120.245 120.200 -0.227 0.000 2.390 22 E HA 0.381 4.732 4.350 0.001 0.000 0.277 22 E C -1.546 174.831 176.600 -0.372 0.000 0.939 22 E CA -0.704 55.550 56.400 -0.244 0.000 0.769 22 E CB 1.216 30.843 29.700 -0.122 0.000 1.251 22 E HN 0.234 nan 8.360 nan 0.000 0.450 23 F N 1.107 121.000 119.950 -0.096 0.000 2.404 23 F HA 0.369 4.896 4.527 -0.000 0.000 0.345 23 F C 0.182 175.792 175.800 -0.317 0.000 1.110 23 F CA -0.678 57.254 58.000 -0.113 0.000 1.130 23 F CB 1.496 40.446 39.000 -0.082 0.000 1.129 23 F HN 0.494 nan 8.300 nan 0.000 0.500 24 C N 5.768 125.038 119.300 -0.051 0.000 2.322 24 C HA 0.624 5.085 4.460 0.001 0.000 0.324 24 C C -0.914 173.908 174.990 -0.280 0.000 1.284 24 C CA -0.736 58.122 59.018 -0.267 0.000 1.606 24 C CB -0.778 26.820 27.740 -0.237 0.000 2.251 24 C HN 0.602 nan 8.230 nan 0.000 0.502 25 Y N 4.415 124.527 120.300 -0.313 0.000 2.342 25 Y HA 0.547 5.097 4.550 0.000 0.000 0.334 25 Y C -0.252 175.398 175.900 -0.417 0.000 1.067 25 Y CA -0.780 57.164 58.100 -0.261 0.000 1.128 25 Y CB 0.574 38.995 38.460 -0.066 0.000 1.200 25 Y HN 0.617 nan 8.280 nan 0.000 0.464 26 Y N 2.796 123.250 120.300 0.256 0.000 2.341 26 Y HA 0.486 5.036 4.550 0.000 0.000 0.338 26 Y C -2.258 173.701 175.900 0.099 0.000 0.965 26 Y CA -3.382 54.801 58.100 0.138 0.000 1.108 26 Y CB 1.117 39.632 38.460 0.092 0.000 1.180 26 Y HN 0.422 nan 8.280 nan 0.000 0.458 27 P HA -0.019 nan 4.420 nan 0.000 0.267 27 P C -0.667 176.703 177.300 0.118 0.000 1.200 27 P CA -0.262 62.921 63.100 0.137 0.000 0.772 27 P CB 0.690 32.458 31.700 0.113 0.000 0.855 28 L N 2.435 123.710 121.223 0.087 0.000 2.325 28 L HA 0.277 4.617 4.340 0.001 0.000 0.284 28 L C 1.367 178.273 176.870 0.061 0.000 1.089 28 L CA 0.629 55.508 54.840 0.065 0.000 0.836 28 L CB -0.413 41.680 42.059 0.057 0.000 1.184 28 L HN 0.536 nan 8.230 nan 0.000 0.444 29 E N 5.368 125.600 120.200 0.052 0.000 2.190 29 E HA 0.253 4.603 4.350 0.001 0.000 0.191 29 E C 0.993 177.625 176.600 0.053 0.000 0.978 29 E CA 0.897 57.326 56.400 0.049 0.000 0.839 29 E CB -1.144 28.579 29.700 0.038 0.000 0.787 29 E HN 0.803 nan 8.360 nan 0.000 0.473 30 L N 1.925 123.182 121.223 0.057 0.000 2.514 30 L HA 0.440 4.780 4.340 0.001 0.000 0.280 30 L C 0.534 177.469 176.870 0.109 0.000 1.223 30 L CA 0.464 55.356 54.840 0.086 0.000 0.864 30 L CB -0.113 42.002 42.059 0.093 0.000 1.118 30 L HN 0.404 nan 8.230 nan 0.000 0.494 31 D N 3.506 123.980 120.400 0.123 0.000 2.339 31 D HA 0.310 4.951 4.640 0.001 0.000 0.256 31 D C -1.351 175.081 176.300 0.221 0.000 1.214 31 D CA -1.786 52.290 54.000 0.127 0.000 0.877 31 D CB 1.249 42.098 40.800 0.082 0.000 1.111 31 D HN 0.472 nan 8.370 nan 0.000 0.478 32 P HA 0.011 nan 4.420 nan 0.000 0.249 32 P C 1.008 178.501 177.300 0.321 0.000 1.229 32 P CA 0.159 63.486 63.100 0.379 0.000 0.788 32 P CB 0.237 32.082 31.700 0.242 0.000 1.072 33 T N 1.658 116.297 114.554 0.143 0.000 2.685 33 T HA -0.115 4.235 4.350 0.001 0.000 0.268 33 T C -0.612 174.062 174.700 -0.044 0.000 1.034 33 T CA 1.992 64.123 62.100 0.051 0.000 1.149 33 T CB -1.963 66.916 68.868 0.019 0.000 0.860 33 T HN 0.320 nan 8.240 nan 0.000 0.449 34 P HA 0.106 nan 4.420 nan 0.000 0.234 34 P C -0.268 176.717 177.300 -0.525 0.000 1.167 34 P CA 0.510 63.330 63.100 -0.467 0.000 0.763 34 P CB -0.178 31.066 31.700 -0.761 0.000 0.835 35 F N 0.768 120.749 119.950 0.053 0.000 2.436 35 F HA 0.295 4.822 4.527 0.001 0.000 0.340 35 F C 1.308 177.157 175.800 0.081 0.000 1.113 35 F CA -0.952 57.089 58.000 0.068 0.000 1.022 35 F CB 0.731 39.777 39.000 0.075 0.000 1.128 35 F HN -0.169 nan 8.300 nan 0.000 0.466 36 N N 0.930 119.784 118.700 0.256 0.000 2.187 36 N HA 0.448 5.189 4.740 0.001 0.000 0.212 36 N C -0.716 174.938 175.510 0.241 0.000 1.152 36 N CA -0.094 53.079 53.050 0.205 0.000 0.872 36 N CB 0.806 39.379 38.487 0.143 0.000 1.025 36 N HN 0.488 nan 8.380 nan 0.000 0.514 37 A N 0.381 123.366 122.820 0.274 0.000 2.488 37 A HA 0.689 5.010 4.320 0.001 0.000 0.298 37 A C -1.401 176.321 177.584 0.230 0.000 1.044 37 A CA -0.742 51.472 52.037 0.295 0.000 0.693 37 A CB 1.072 20.210 19.000 0.231 0.000 1.272 37 A HN 0.143 nan 8.150 nan 0.000 0.402 38 L N 2.097 123.472 121.223 0.254 0.000 2.330 38 L HA 0.742 5.083 4.340 0.001 0.000 0.271 38 L C -0.473 176.476 176.870 0.132 0.000 1.013 38 L CA -0.718 54.185 54.840 0.105 0.000 0.816 38 L CB 1.978 44.129 42.059 0.154 0.000 1.287 38 L HN 0.744 nan 8.230 nan 0.000 0.435 39 I N 0.819 121.337 120.570 -0.087 0.000 2.582 39 I HA 0.535 4.705 4.170 0.001 0.000 0.292 39 I C -1.592 174.425 176.117 -0.168 0.000 1.066 39 I CA -0.264 61.034 61.300 -0.003 0.000 1.053 39 I CB 2.015 39.989 38.000 -0.043 0.000 1.241 39 I HN 0.341 nan 8.210 nan 0.000 0.421 40 F N 3.642 123.651 119.950 0.098 0.000 2.551 40 F HA 0.419 4.946 4.527 0.001 0.000 0.316 40 F C 0.973 176.824 175.800 0.086 0.000 1.089 40 F CA -0.458 57.596 58.000 0.090 0.000 0.915 40 F CB 2.336 41.285 39.000 -0.083 0.000 1.186 40 F HN 0.498 nan 8.300 nan 0.000 0.456 41 T N -3.281 111.472 114.554 0.331 0.000 2.971 41 T HA 0.225 4.575 4.350 0.001 0.000 0.252 41 T C 0.346 175.133 174.700 0.145 0.000 1.022 41 T CA 0.053 62.276 62.100 0.205 0.000 0.980 41 T CB 0.320 69.329 68.868 0.235 0.000 1.044 41 T HN 0.415 nan 8.240 nan 0.000 0.501 42 S N 0.858 116.644 115.700 0.143 0.000 2.548 42 S HA 0.403 4.874 4.470 0.001 0.000 0.286 42 S C 0.881 175.369 174.600 -0.187 0.000 1.098 42 S CA -0.791 57.412 58.200 0.005 0.000 0.930 42 S CB 1.836 65.073 63.200 0.061 0.000 1.070 42 S HN 0.412 nan 8.310 nan 0.000 0.480 43 K N 2.960 123.166 120.400 -0.324 0.000 2.280 43 K HA -0.076 4.245 4.320 0.001 0.000 0.202 43 K C 0.873 176.947 176.600 -0.877 0.000 1.047 43 K CA 1.270 57.170 56.287 -0.645 0.000 0.942 43 K CB -0.360 31.789 32.500 -0.586 0.000 0.739 43 K HN 0.460 nan 8.250 nan 0.000 0.457 44 N N 1.411 119.699 118.700 -0.687 0.000 2.309 44 N HA -0.081 4.659 4.740 0.001 0.000 0.182 44 N C 1.826 176.856 175.510 -0.800 0.000 1.018 44 N CA 1.292 53.830 53.050 -0.854 0.000 0.876 44 N CB -0.105 37.500 38.487 -1.469 0.000 0.972 44 N HN 0.423 nan 8.380 nan 0.000 0.434 45 A N 0.797 123.295 122.820 -0.538 0.000 1.930 45 A HA -0.031 4.289 4.320 0.001 0.000 0.217 45 A C 2.476 179.971 177.584 -0.149 0.000 1.175 45 A CA 0.899 52.883 52.037 -0.088 0.000 0.627 45 A CB -0.504 18.648 19.000 0.253 0.000 0.815 45 A HN 0.081 nan 8.150 nan 0.000 0.443 46 V N -0.901 118.742 119.914 -0.451 0.000 2.295 46 V HA -0.224 3.897 4.120 0.001 0.000 0.246 46 V C 2.301 178.113 176.094 -0.470 0.000 1.049 46 V CA 1.951 63.840 62.300 -0.684 0.000 1.024 46 V CB -1.130 30.044 31.823 -1.082 0.000 0.648 46 V HN 0.521 nan 8.190 nan 0.000 0.447 47 F N 0.631 120.319 119.950 -0.438 0.000 2.171 47 F HA -0.147 4.381 4.527 0.001 0.000 0.300 47 F C 2.834 178.257 175.800 -0.629 0.000 1.090 47 F CA 1.404 59.139 58.000 -0.442 0.000 1.293 47 F CB -1.344 37.447 39.000 -0.347 0.000 1.013 47 F HN 0.131 nan 8.300 nan 0.000 0.486 48 S N 0.318 115.579 115.700 -0.731 0.000 2.359 48 S HA -0.165 4.305 4.470 0.001 0.000 0.224 48 S C 2.208 176.563 174.600 -0.408 0.000 1.035 48 S CA 1.237 58.786 58.200 -1.084 0.000 1.018 48 S CB -0.462 62.357 63.200 -0.636 0.000 0.876 48 S HN 0.329 nan 8.310 nan 0.000 0.448 49 L N 0.990 122.115 121.223 -0.163 0.000 2.017 49 L HA -0.115 4.226 4.340 0.001 0.000 0.208 49 L C 2.537 179.431 176.870 0.039 0.000 1.073 49 L CA 1.286 56.140 54.840 0.022 0.000 0.745 49 L CB -0.700 41.474 42.059 0.193 0.000 0.894 49 L HN 0.351 nan 8.230 nan 0.000 0.432 50 L N -0.335 120.912 121.223 0.040 0.000 2.043 50 L HA -0.281 4.059 4.340 0.001 0.000 0.212 50 L C 2.619 179.500 176.870 0.017 0.000 1.075 50 L CA 1.668 56.538 54.840 0.049 0.000 0.752 50 L CB -0.467 41.619 42.059 0.044 0.000 0.891 50 L HN 0.385 nan 8.230 nan 0.000 0.432 51 E N -0.231 119.953 120.200 -0.026 0.000 2.042 51 E HA -0.175 4.176 4.350 0.001 0.000 0.189 51 E C 2.099 178.723 176.600 0.041 0.000 0.974 51 E CA 1.520 57.934 56.400 0.024 0.000 0.806 51 E CB 0.099 29.856 29.700 0.094 0.000 0.769 51 E HN 0.496 nan 8.360 nan 0.000 0.451 52 T N -1.182 113.386 114.554 0.023 0.000 3.035 52 T HA -0.019 4.331 4.350 0.001 0.000 0.268 52 T C 1.515 176.244 174.700 0.050 0.000 1.109 52 T CA 0.664 62.796 62.100 0.054 0.000 1.119 52 T CB 0.001 68.906 68.868 0.062 0.000 0.900 52 T HN 0.135 nan 8.240 nan 0.000 0.503 53 L N -0.103 121.146 121.223 0.042 0.000 3.122 53 L HA 0.411 4.751 4.340 0.001 0.000 0.274 53 L C 1.117 178.008 176.870 0.036 0.000 1.222 53 L CA -0.687 54.180 54.840 0.044 0.000 1.028 53 L CB -0.260 41.831 42.059 0.054 0.000 1.386 53 L HN 0.184 nan 8.230 nan 0.000 0.578 54 K N 0.528 120.949 120.400 0.035 0.000 2.530 54 K HA 0.229 4.550 4.320 0.001 0.000 0.280 54 K C 1.102 177.717 176.600 0.025 0.000 1.004 54 K CA 0.995 57.301 56.287 0.031 0.000 1.071 54 K CB -1.206 31.314 32.500 0.034 0.000 0.876 54 K HN 0.521 nan 8.250 nan 0.000 0.487 55 N N -0.402 118.310 118.700 0.019 0.000 2.857 55 N HA -0.229 4.511 4.740 0.001 0.000 0.242 55 N C 0.801 176.317 175.510 0.011 0.000 0.983 55 N CA 2.510 55.568 53.050 0.012 0.000 0.934 55 N CB -2.400 36.096 38.487 0.014 0.000 1.115 55 N HN 2.308 nan 8.380 nan 0.000 0.593 56 S N -0.333 115.376 115.700 0.015 0.000 2.576 56 S HA 0.550 5.021 4.470 0.001 0.000 0.276 56 S C -0.839 173.769 174.600 0.012 0.000 1.339 56 S CA -0.298 57.913 58.200 0.018 0.000 1.039 56 S CB 1.623 64.840 63.200 0.027 0.000 0.902 56 S HN 0.372 nan 8.310 nan 0.000 0.516 57 P HA -0.050 nan 4.420 nan 0.000 0.223 57 P C 1.137 178.448 177.300 0.019 0.000 1.151 57 P CA 0.901 64.008 63.100 0.012 0.000 0.787 57 P CB 0.097 31.806 31.700 0.015 0.000 0.788 58 K N -0.228 120.190 120.400 0.030 0.000 2.097 58 K HA -0.141 4.180 4.320 0.001 0.000 0.206 58 K C 2.036 178.662 176.600 0.043 0.000 1.049 58 K CA 0.833 57.147 56.287 0.044 0.000 0.933 58 K CB -0.524 32.008 32.500 0.054 0.000 0.717 58 K HN -0.025 nan 8.250 nan 0.000 0.442 59 L N 1.376 122.614 121.223 0.026 0.000 2.056 59 L HA -0.086 4.254 4.340 0.001 0.000 0.207 59 L C 0.508 177.341 176.870 -0.062 0.000 1.078 59 L CA 1.602 56.442 54.840 -0.001 0.000 0.749 59 L CB -0.434 41.620 42.059 -0.008 0.000 0.901 59 L HN -0.033 nan 8.230 nan 0.000 0.433 63 Q N 0.474 120.192 119.800 -0.137 0.000 2.437 63 Q HA -0.084 4.257 4.340 0.001 0.000 0.210 63 Q C 1.241 177.210 176.000 -0.052 0.000 0.972 63 Q CA 1.346 56.962 55.803 -0.312 0.000 0.903 63 Q CB 0.015 28.459 28.738 -0.489 0.000 0.967 63 Q HN 0.321 nan 8.270 nan 0.000 0.486 64 N N -0.286 118.422 118.700 0.014 0.000 2.299 64 N HA 0.094 4.835 4.740 0.001 0.000 0.187 64 N C -0.493 175.072 175.510 0.091 0.000 1.099 64 N CA 0.028 53.104 53.050 0.043 0.000 0.867 64 N CB 0.603 39.108 38.487 0.030 0.000 0.974 64 N HN 0.040 nan 8.380 nan 0.000 0.477 65 I N 1.821 122.475 120.570 0.141 0.000 2.315 65 I HA 0.312 4.482 4.170 0.001 0.000 0.291 65 I C -2.144 174.089 176.117 0.194 0.000 1.006 65 I CA -2.394 59.010 61.300 0.174 0.000 1.265 65 I CB 1.439 39.564 38.000 0.208 0.000 1.387 65 I HN -0.094 nan 8.210 nan 0.000 0.475 66 P HA -0.028 nan 4.420 nan 0.000 0.260 66 P C -0.817 176.576 177.300 0.155 0.000 1.172 66 P CA 0.168 63.337 63.100 0.116 0.000 0.760 66 P CB 0.456 32.226 31.700 0.118 0.000 0.773 67 A N 4.092 126.950 122.820 0.063 0.000 2.330 67 A HA 0.642 4.963 4.320 0.001 0.000 0.327 67 A C -1.217 176.325 177.584 -0.069 0.000 1.155 67 A CA -0.461 51.676 52.037 0.166 0.000 0.803 67 A CB 0.585 19.725 19.000 0.232 0.000 1.208 67 A HN 0.446 nan 8.150 nan 0.000 0.477 68 Y N 0.570 120.947 120.300 0.129 0.000 2.487 68 Y HA 0.671 5.221 4.550 0.001 0.000 0.337 68 Y C 0.564 176.504 175.900 0.066 0.000 1.076 68 Y CA -0.130 57.997 58.100 0.044 0.000 1.115 68 Y CB 2.362 40.814 38.460 -0.013 0.000 1.235 68 Y HN 0.920 nan 8.280 nan 0.000 0.468 69 A N 1.726 124.620 122.820 0.124 0.000 2.556 69 A HA 0.617 4.938 4.320 0.001 0.000 0.294 69 A C -0.549 177.032 177.584 -0.005 0.000 1.091 69 A CA -0.673 51.403 52.037 0.066 0.000 0.704 69 A CB 1.124 20.122 19.000 -0.003 0.000 1.300 69 A HN 0.893 nan 8.150 nan 0.000 0.406 70 L N 0.612 121.826 121.223 -0.016 0.000 2.477 70 L HA 0.152 4.493 4.340 0.001 0.000 0.220 70 L C 0.836 177.678 176.870 -0.047 0.000 1.106 70 L CA 1.020 55.825 54.840 -0.057 0.000 0.851 70 L CB 0.209 42.239 42.059 -0.047 0.000 0.994 70 L HN 0.827 nan 8.230 nan 0.000 0.462 71 S N -2.831 112.848 115.700 -0.034 0.000 2.595 71 S HA 0.520 4.990 4.470 0.001 0.000 0.281 71 S C 0.609 175.181 174.600 -0.047 0.000 1.117 71 S CA -0.085 58.095 58.200 -0.034 0.000 0.873 71 S CB 1.843 65.033 63.200 -0.015 0.000 1.108 71 S HN 0.049 nan 8.310 nan 0.000 0.477 72 E N 0.790 120.963 120.200 -0.044 0.000 2.058 72 E HA -0.001 4.349 4.350 0.001 0.000 0.194 72 E C -0.929 175.637 176.600 -0.057 0.000 0.997 72 E CA 1.893 58.262 56.400 -0.051 0.000 0.801 72 E CB -2.683 26.992 29.700 -0.041 0.000 0.746 72 E HN 0.712 nan 8.360 nan 0.000 0.450 73 P HA -0.138 nan 4.420 nan 0.000 0.216 73 P C 1.711 178.955 177.300 -0.093 0.000 1.153 73 P CA 2.177 65.246 63.100 -0.052 0.000 0.858 73 P CB -0.210 31.473 31.700 -0.029 0.000 0.789 74 T N -0.677 113.815 114.554 -0.103 0.000 2.777 74 T HA -0.100 4.251 4.350 0.001 0.000 0.266 74 T C 1.908 176.490 174.700 -0.197 0.000 1.040 74 T CA 1.539 63.539 62.100 -0.167 0.000 1.141 74 T CB -0.940 67.860 68.868 -0.112 0.000 0.868 74 T HN 0.047 nan 8.240 nan 0.000 0.444 75 A N 2.094 124.832 122.820 -0.136 0.000 1.883 75 A HA -0.162 4.158 4.320 0.001 0.000 0.217 75 A C 2.270 179.776 177.584 -0.129 0.000 1.186 75 A CA 1.771 53.728 52.037 -0.133 0.000 0.624 75 A CB -0.548 18.392 19.000 -0.100 0.000 0.822 75 A HN 0.336 nan 8.150 nan 0.000 0.444 76 K N -0.589 119.748 120.400 -0.105 0.000 2.057 76 K HA -0.141 4.179 4.320 0.001 0.000 0.207 76 K C 1.970 178.512 176.600 -0.096 0.000 1.049 76 K CA 2.033 58.269 56.287 -0.086 0.000 0.931 76 K CB -0.641 31.822 32.500 -0.062 0.000 0.714 76 K HN 0.453 nan 8.250 nan 0.000 0.440 77 T N 2.363 116.840 114.554 -0.127 0.000 2.720 77 T HA -0.120 4.231 4.350 0.001 0.000 0.268 77 T C 1.997 176.611 174.700 -0.142 0.000 1.037 77 T CA 1.385 63.411 62.100 -0.122 0.000 1.144 77 T CB -0.152 68.536 68.868 -0.299 0.000 0.864 77 T HN 0.166 nan 8.240 nan 0.000 0.444 78 L N 0.654 121.698 121.223 -0.297 0.000 2.012 78 L HA -0.187 4.154 4.340 0.001 0.000 0.210 78 L C 2.890 179.736 176.870 -0.040 0.000 1.073 78 L CA 1.492 56.138 54.840 -0.322 0.000 0.748 78 L CB -0.497 41.304 42.059 -0.430 0.000 0.891 78 L HN 0.252 nan 8.230 nan 0.000 0.431 79 Q N 0.260 120.021 119.800 -0.065 0.000 2.050 79 Q HA -0.243 4.098 4.340 0.001 0.000 0.202 79 Q C 1.726 177.692 176.000 -0.056 0.000 0.980 79 Q CA 2.033 57.818 55.803 -0.029 0.000 0.840 79 Q CB -0.131 28.578 28.738 -0.048 0.000 0.898 79 Q HN 0.345 nan 8.270 nan 0.000 0.424 80 D N -0.737 119.590 120.400 -0.121 0.000 2.218 80 D HA -0.137 4.503 4.640 0.001 0.000 0.204 80 D C 0.599 176.570 176.300 -0.547 0.000 0.976 80 D CA 1.041 54.872 54.000 -0.282 0.000 0.853 80 D CB -0.041 40.585 40.800 -0.291 0.000 0.939 80 D HN 0.459 nan 8.370 nan 0.000 0.481 81 H N -0.991 117.972 119.070 -0.178 0.000 2.488 81 H HA 0.167 4.723 4.556 0.001 0.000 0.294 81 H C -0.147 175.094 175.328 -0.145 0.000 1.088 81 H CA -0.030 55.882 56.048 -0.228 0.000 1.086 81 H CB -0.158 29.616 29.762 0.020 0.000 1.569 81 H HN 0.386 nan 8.280 nan 0.000 0.548 82 H N -2.067 117.071 119.070 0.114 0.000 3.022 82 H HA -0.168 4.389 4.556 0.001 0.000 0.258 82 H C -0.425 174.860 175.328 -0.071 0.000 1.212 82 H CA 0.045 56.092 56.048 -0.001 0.000 1.126 82 H CB -2.088 27.639 29.762 -0.059 0.000 1.267 82 H HN 0.181 nan 8.280 nan 0.000 0.345 83 F N 1.454 121.426 119.950 0.037 0.000 2.380 83 F HA 0.178 4.707 4.527 0.002 0.000 0.325 83 F C 1.194 176.997 175.800 0.005 0.000 1.136 83 F CA -0.241 57.762 58.000 0.005 0.000 1.171 83 F CB 0.653 39.607 39.000 -0.077 0.000 1.230 83 F HN -0.006 nan 8.300 nan 0.000 0.554 84 K N 2.444 122.953 120.400 0.181 0.000 2.262 84 K HA 0.337 4.658 4.320 0.001 0.000 0.288 84 K C -1.339 175.306 176.600 0.073 0.000 1.090 84 K CA -0.205 56.143 56.287 0.103 0.000 0.918 84 K CB 0.130 32.680 32.500 0.083 0.000 1.139 84 K HN 0.436 nan 8.250 nan 0.000 0.462 85 V N 4.247 124.175 119.914 0.023 0.000 2.432 85 V HA 0.222 4.342 4.120 0.001 0.000 0.271 85 V C 0.574 176.599 176.094 -0.114 0.000 1.046 85 V CA -0.747 61.518 62.300 -0.058 0.000 0.945 85 V CB 0.797 32.583 31.823 -0.061 0.000 0.992 85 V HN 0.891 nan 8.190 nan 0.000 0.471 86 A N 5.077 127.725 122.820 -0.287 0.000 2.425 86 A HA 0.476 4.796 4.320 0.001 0.000 0.242 86 A C -0.165 177.305 177.584 -0.190 0.000 1.077 86 A CA -0.219 51.613 52.037 -0.342 0.000 0.781 86 A CB 0.076 18.500 19.000 -0.960 0.000 1.020 86 A HN 0.732 nan 8.150 nan 0.000 0.494 101 I N -1.117 119.224 120.570 -0.382 0.000 3.419 101 I HA 0.231 4.402 4.170 0.001 0.000 0.286 101 I C 1.388 177.273 176.117 -0.387 0.000 1.268 101 I CA 0.022 61.112 61.300 -0.350 0.000 1.414 101 I CB -0.298 37.508 38.000 -0.323 0.000 1.074 101 I HN -0.157 nan 8.210 nan 0.000 0.457 102 F N 2.132 121.984 119.950 -0.163 0.000 2.171 102 F HA 0.069 4.596 4.527 0.001 0.000 0.300 102 F C -0.239 175.504 175.800 -0.095 0.000 1.090 102 F CA 0.924 58.802 58.000 -0.203 0.000 1.293 102 F CB -2.292 36.489 39.000 -0.365 0.000 1.013 102 F HN 0.177 nan 8.300 nan 0.000 0.486 103 P HA -0.121 nan 4.420 nan 0.000 0.218 103 P C 1.719 179.043 177.300 0.039 0.000 1.149 103 P CA 1.318 64.469 63.100 0.085 0.000 0.817 103 P CB -0.088 31.660 31.700 0.081 0.000 0.785 104 L N -1.720 119.501 121.223 -0.004 0.000 2.376 104 L HA -0.053 4.288 4.340 0.001 0.000 0.219 104 L C 1.998 178.802 176.870 -0.111 0.000 1.133 104 L CA 0.891 55.731 54.840 -0.001 0.000 0.816 104 L CB -0.648 41.453 42.059 0.070 0.000 0.933 104 L HN -0.002 nan 8.230 nan 0.000 0.449 105 L N -0.173 120.950 121.223 -0.166 0.000 2.529 105 L HA 0.103 4.444 4.340 0.001 0.000 0.223 105 L C 1.405 178.256 176.870 -0.030 0.000 1.113 105 L CA -0.273 54.459 54.840 -0.180 0.000 0.861 105 L CB -0.625 41.305 42.059 -0.214 0.000 1.012 105 L HN 0.212 nan 8.230 nan 0.000 0.461 106 E N 1.627 121.837 120.200 0.016 0.000 2.414 106 E HA 0.064 4.414 4.350 0.001 0.000 0.263 106 E C 0.819 177.445 176.600 0.042 0.000 1.000 106 E CA -0.074 56.353 56.400 0.046 0.000 0.914 106 E CB -0.060 29.675 29.700 0.058 0.000 0.948 106 E HN 0.312 nan 8.360 nan 0.000 0.444 107 K N -0.555 119.874 120.400 0.048 0.000 3.407 107 K HA -0.136 4.185 4.320 0.001 0.000 0.312 107 K C -0.203 176.429 176.600 0.053 0.000 1.302 107 K CA 1.081 57.397 56.287 0.047 0.000 0.931 107 K CB -1.505 31.020 32.500 0.043 0.000 1.257 107 K HN 0.585 nan 8.250 nan 0.000 0.454 108 K N 0.969 121.404 120.400 0.058 0.000 2.156 108 K HA 0.382 4.703 4.320 0.001 0.000 0.250 108 K C 0.070 176.734 176.600 0.108 0.000 0.955 108 K CA -0.627 55.706 56.287 0.076 0.000 0.855 108 K CB 1.796 34.332 32.500 0.059 0.000 1.101 108 K HN -0.108 nan 8.250 nan 0.000 0.434 109 S N 1.203 116.984 115.700 0.135 0.000 2.399 109 S HA 0.286 4.757 4.470 0.001 0.000 0.301 109 S C -0.189 174.640 174.600 0.383 0.000 1.093 109 S CA -0.695 57.629 58.200 0.207 0.000 1.077 109 S CB 0.381 63.631 63.200 0.084 0.000 0.980 109 S HN 0.221 nan 8.310 nan 0.000 0.494 110 V N 4.874 125.015 119.914 0.379 0.000 2.483 110 V HA 0.478 4.599 4.120 0.001 0.000 0.295 110 V C -0.364 175.821 176.094 0.150 0.000 1.035 110 V CA -0.860 61.598 62.300 0.263 0.000 0.896 110 V CB 1.516 33.432 31.823 0.156 0.000 0.986 110 V HN 0.645 nan 8.190 nan 0.000 0.447 111 L N 5.548 126.679 121.223 -0.153 0.000 2.298 111 L HA 0.503 4.844 4.340 0.001 0.000 0.284 111 L C -1.036 175.722 176.870 -0.187 0.000 1.013 111 L CA -0.441 54.111 54.840 -0.479 0.000 0.824 111 L CB 1.058 42.537 42.059 -0.966 0.000 1.221 111 L HN 0.645 nan 8.230 nan 0.000 0.418 112 Y N 6.146 126.316 120.300 -0.216 0.000 2.425 112 Y HA 0.502 5.052 4.550 -0.000 0.000 0.347 112 Y C -1.047 174.694 175.900 -0.264 0.000 0.976 112 Y CA -1.296 56.673 58.100 -0.218 0.000 1.190 112 Y CB 0.587 39.005 38.460 -0.069 0.000 1.136 112 Y HN 0.548 nan 8.280 nan 0.000 0.517 113 L N 8.501 129.435 121.223 -0.482 0.000 2.261 113 L HA 0.515 4.856 4.340 0.001 0.000 0.289 113 L C -0.029 176.525 176.870 -0.527 0.000 1.059 113 L CA -0.273 54.266 54.840 -0.503 0.000 0.816 113 L CB 0.399 42.146 42.059 -0.519 0.000 1.191 113 L HN 0.653 nan 8.230 nan 0.000 0.431 114 R N 2.994 123.165 120.500 -0.547 0.000 2.888 114 R HA 0.931 5.271 4.340 0.001 0.000 0.264 114 R C -0.848 175.210 176.300 -0.405 0.000 1.045 114 R CA -0.924 54.799 56.100 -0.629 0.000 0.962 114 R CB 1.328 30.909 30.300 -1.199 0.000 1.210 114 R HN 0.406 nan 8.270 nan 0.000 0.479 115 A N 1.035 123.553 122.820 -0.504 0.000 2.351 115 A HA 0.183 4.504 4.320 0.001 0.000 0.257 115 A C 0.693 178.051 177.584 -0.377 0.000 1.087 115 A CA -0.359 51.194 52.037 -0.807 0.000 0.798 115 A CB 0.682 19.315 19.000 -0.611 0.000 1.033 115 A HN 0.962 nan 8.150 nan 0.000 0.488 116 K N 0.543 120.771 120.400 -0.286 0.000 2.057 116 K HA -0.101 4.219 4.320 0.001 0.000 0.206 116 K C 0.780 177.321 176.600 -0.100 0.000 1.050 116 K CA 1.443 57.647 56.287 -0.139 0.000 0.935 116 K CB -0.051 32.414 32.500 -0.057 0.000 0.715 116 K HN 0.876 nan 8.250 nan 0.000 0.439 117 E N 1.069 121.213 120.200 -0.093 0.000 2.373 117 E HA 0.022 4.373 4.350 0.001 0.000 0.263 117 E C -0.444 176.140 176.600 -0.028 0.000 1.073 117 E CA -0.229 56.144 56.400 -0.045 0.000 0.894 117 E CB 0.917 30.600 29.700 -0.028 0.000 1.008 117 E HN 0.171 nan 8.360 nan 0.000 0.420 118 I N 3.009 123.576 120.570 -0.006 0.000 2.322 118 I HA 0.005 4.176 4.170 0.001 0.000 0.292 118 I C 0.657 176.788 176.117 0.024 0.000 1.060 118 I CA -0.227 61.083 61.300 0.016 0.000 1.309 118 I CB 0.925 38.936 38.000 0.018 0.000 1.415 118 I HN 0.374 nan 8.210 nan 0.000 0.492 119 V N 3.814 123.754 119.914 0.043 0.000 3.430 119 V HA -0.050 4.071 4.120 0.001 0.000 0.211 119 V C 1.714 177.839 176.094 0.052 0.000 1.173 119 V CA 1.067 63.396 62.300 0.048 0.000 1.310 119 V CB 0.231 32.094 31.823 0.068 0.000 1.361 119 V HN 0.813 nan 8.190 nan 0.000 0.512 120 S N 0.985 116.726 115.700 0.069 0.000 2.558 120 S HA -0.032 4.439 4.470 0.001 0.000 0.217 120 S C 1.058 175.680 174.600 0.036 0.000 0.975 120 S CA 0.596 58.827 58.200 0.053 0.000 0.912 120 S CB -0.413 62.822 63.200 0.058 0.000 0.776 120 S HN 1.230 nan 8.310 nan 0.000 0.526 121 S N 0.742 116.473 115.700 0.052 0.000 3.317 121 S HA -0.196 4.275 4.470 0.001 0.000 0.358 121 S C 0.527 175.122 174.600 -0.008 0.000 0.945 121 S CA 0.669 58.895 58.200 0.044 0.000 1.279 121 S CB -2.468 60.752 63.200 0.033 0.000 0.905 121 S HN 0.750 nan 8.310 nan 0.000 0.507 122 L N 1.631 122.831 121.223 -0.038 0.000 2.191 122 L HA -0.127 4.213 4.340 0.001 0.000 0.212 122 L C 2.305 178.992 176.870 -0.306 0.000 1.103 122 L CA 2.492 57.207 54.840 -0.208 0.000 0.769 122 L CB -0.571 41.251 42.059 -0.395 0.000 0.908 122 L HN 0.696 nan 8.230 nan 0.000 0.438 123 D N -1.508 118.806 120.400 -0.143 0.000 2.123 123 D HA -0.261 4.379 4.640 0.001 0.000 0.196 123 D C 1.871 178.133 176.300 -0.063 0.000 0.992 123 D CA 2.002 55.941 54.000 -0.102 0.000 0.833 123 D CB -0.967 39.991 40.800 0.264 0.000 0.954 123 D HN 0.544 nan 8.370 nan 0.000 0.455 124 T N -0.305 114.235 114.554 -0.024 0.000 2.737 124 T HA -0.071 4.280 4.350 0.001 0.000 0.265 124 T C 2.510 177.163 174.700 -0.079 0.000 1.038 124 T CA 0.965 63.058 62.100 -0.011 0.000 1.144 124 T CB -0.814 68.053 68.868 -0.000 0.000 0.866 124 T HN 0.216 nan 8.240 nan 0.000 0.434 125 I N 1.205 121.687 120.570 -0.145 0.000 2.208 125 I HA -0.125 4.045 4.170 0.001 0.000 0.245 125 I C 2.653 178.574 176.117 -0.326 0.000 1.097 125 I CA 1.319 62.488 61.300 -0.219 0.000 1.363 125 I CB -0.529 37.314 38.000 -0.262 0.000 1.051 125 I HN 0.209 nan 8.210 nan 0.000 0.413 126 L N -0.120 120.843 121.223 -0.434 0.000 2.017 126 L HA -0.231 4.110 4.340 0.001 0.000 0.208 126 L C 2.618 179.372 176.870 -0.192 0.000 1.073 126 L CA 1.084 55.629 54.840 -0.492 0.000 0.745 126 L CB -0.576 40.871 42.059 -1.021 0.000 0.894 126 L HN 0.265 nan 8.230 nan 0.000 0.432 127 L N 0.096 121.293 121.223 -0.044 0.000 2.042 127 L HA -0.248 4.093 4.340 0.001 0.000 0.210 127 L C 2.372 179.269 176.870 0.045 0.000 1.076 127 L CA 1.835 56.768 54.840 0.156 0.000 0.749 127 L CB -0.425 41.757 42.059 0.204 0.000 0.893 127 L HN 0.211 nan 8.230 nan 0.000 0.432 128 E N -1.514 118.678 120.200 -0.013 0.000 2.153 128 E HA -0.228 4.122 4.350 0.001 0.000 0.194 128 E C 1.563 178.091 176.600 -0.119 0.000 0.988 128 E CA 1.256 57.622 56.400 -0.058 0.000 0.811 128 E CB -0.106 29.550 29.700 -0.073 0.000 0.746 128 E HN 0.632 nan 8.360 nan 0.000 0.466 129 H N -1.052 117.902 119.070 -0.194 0.000 2.539 129 H HA 0.177 4.732 4.556 -0.001 0.000 0.267 129 H C 0.857 176.138 175.328 -0.078 0.000 0.982 129 H CA 0.614 56.554 56.048 -0.180 0.000 1.146 129 H CB 0.583 30.149 29.762 -0.327 0.000 1.382 129 H HN 0.243 nan 8.280 nan 0.000 0.577 130 G N 0.992 109.817 108.800 0.042 0.000 2.273 130 G HA2 -0.252 3.708 3.960 0.001 0.000 0.280 130 G HA3 -0.252 3.708 3.960 0.001 0.000 0.280 130 G C -0.177 174.780 174.900 0.095 0.000 1.047 130 G CA 0.084 45.220 45.100 0.060 0.000 0.869 130 G HN 0.207 nan 8.290 nan 0.000 0.502 131 I N 0.497 121.143 120.570 0.126 0.000 2.395 131 I HA 0.234 4.405 4.170 0.001 0.000 0.289 131 I C 0.366 176.653 176.117 0.283 0.000 1.023 131 I CA -1.261 60.131 61.300 0.154 0.000 1.350 131 I CB 1.327 39.373 38.000 0.078 0.000 1.409 131 I HN 0.117 nan 8.210 nan 0.000 0.507 132 D N 7.990 128.515 120.400 0.209 0.000 2.359 132 D HA 0.256 4.897 4.640 0.001 0.000 0.250 132 D C -0.844 175.633 176.300 0.295 0.000 1.264 132 D CA 0.085 54.199 54.000 0.191 0.000 0.911 132 D CB -0.192 40.675 40.800 0.112 0.000 1.056 132 D HN 0.292 nan 8.370 nan 0.000 0.499 133 F N 1.748 121.754 119.950 0.093 0.000 2.613 133 F HA 0.656 5.183 4.527 0.001 0.000 0.310 133 F C -1.135 174.749 175.800 0.140 0.000 1.085 133 F CA -1.110 56.961 58.000 0.118 0.000 0.945 133 F CB 1.213 40.246 39.000 0.054 0.000 1.298 133 F HN -0.219 nan 8.300 nan 0.000 0.455 134 K N 2.055 122.531 120.400 0.127 0.000 2.267 134 K HA 0.471 4.792 4.320 0.001 0.000 0.246 134 K C -1.252 175.414 176.600 0.110 0.000 0.954 134 K CA -0.763 55.525 56.287 0.002 0.000 0.824 134 K CB 2.184 34.771 32.500 0.146 0.000 1.167 134 K HN 0.885 nan 8.250 nan 0.000 0.431 135 Q N 0.368 120.212 119.800 0.073 0.000 2.337 135 Q HA 0.709 5.050 4.340 0.001 0.000 0.266 135 Q C -1.083 174.881 176.000 -0.060 0.000 1.023 135 Q CA -1.050 54.798 55.803 0.075 0.000 0.829 135 Q CB 2.359 31.188 28.738 0.152 0.000 1.306 135 Q HN 0.635 nan 8.270 nan 0.000 0.449 136 A N 1.885 124.620 122.820 -0.142 0.000 2.359 136 A HA 0.514 4.835 4.320 0.001 0.000 0.303 136 A C -0.614 176.873 177.584 -0.161 0.000 1.066 136 A CA -0.615 51.346 52.037 -0.126 0.000 0.730 136 A CB 1.253 20.190 19.000 -0.104 0.000 1.211 136 A HN 0.501 nan 8.150 nan 0.000 0.439 137 V N 3.868 123.707 119.914 -0.126 0.000 2.421 137 V HA 0.151 4.272 4.120 0.001 0.000 0.271 137 V C 1.272 177.387 176.094 0.035 0.000 1.031 137 V CA 0.856 63.090 62.300 -0.109 0.000 1.032 137 V CB 0.739 32.477 31.823 -0.141 0.000 1.009 137 V HN 1.104 nan 8.190 nan 0.000 0.477 138 V N 3.058 123.032 119.914 0.100 0.000 3.528 138 V HA 0.451 4.572 4.120 0.001 0.000 0.294 138 V C -0.006 176.348 176.094 0.433 0.000 1.404 138 V CA 0.234 62.684 62.300 0.250 0.000 1.065 138 V CB -0.622 31.286 31.823 0.141 0.000 0.904 138 V HN 0.783 nan 8.190 nan 0.000 0.435 139 Y N -1.628 118.853 120.300 0.301 0.000 2.656 139 Y HA 0.824 5.375 4.550 0.001 0.000 0.334 139 Y C -1.119 174.996 175.900 0.358 0.000 1.179 139 Y CA -1.385 56.901 58.100 0.309 0.000 1.050 139 Y CB 1.374 40.030 38.460 0.327 0.000 1.308 139 Y HN 0.120 nan 8.280 nan 0.000 0.456 140 E N 1.750 122.163 120.200 0.356 0.000 2.292 140 E HA 0.308 4.659 4.350 0.001 0.000 0.272 140 E C -1.913 174.861 176.600 0.290 0.000 0.881 140 E CA -1.013 55.523 56.400 0.227 0.000 0.754 140 E CB 1.573 31.436 29.700 0.272 0.000 1.201 140 E HN 0.698 nan 8.360 nan 0.000 0.425 141 N N 3.652 122.455 118.700 0.172 0.000 2.439 141 N HA 0.223 4.963 4.740 0.001 0.000 0.249 141 N C -1.470 173.956 175.510 -0.140 0.000 1.003 141 N CA -0.127 52.837 53.050 -0.143 0.000 0.942 141 N CB 0.814 39.223 38.487 -0.130 0.000 1.115 141 N HN 0.355 nan 8.380 nan 0.000 0.505 142 K N 2.870 123.164 120.400 -0.176 0.000 2.316 142 K HA 0.398 4.719 4.320 0.001 0.000 0.251 142 K C -0.927 175.624 176.600 -0.083 0.000 0.934 142 K CA -0.984 55.249 56.287 -0.090 0.000 0.802 142 K CB 1.346 33.811 32.500 -0.058 0.000 1.171 142 K HN 0.409 nan 8.250 nan 0.000 0.426 143 L N 3.695 124.895 121.223 -0.038 0.000 2.513 143 L HA 0.078 4.418 4.340 0.001 0.000 0.272 143 L C -0.420 176.505 176.870 0.092 0.000 1.187 143 L CA 0.747 55.588 54.840 0.003 0.000 0.895 143 L CB 0.152 42.154 42.059 -0.095 0.000 1.147 143 L HN 0.493 nan 8.230 nan 0.000 0.483 144 K N 3.751 124.229 120.400 0.129 0.000 2.355 144 K HA 0.101 4.422 4.320 0.001 0.000 0.270 144 K C -0.725 176.081 176.600 0.344 0.000 1.003 144 K CA -0.274 56.108 56.287 0.159 0.000 0.957 144 K CB 0.235 32.791 32.500 0.093 0.000 0.939 144 K HN 0.543 nan 8.250 nan 0.000 0.482 145 H N 2.478 121.584 119.070 0.060 0.000 2.787 145 H HA 0.224 4.781 4.556 0.001 0.000 0.275 145 H C -0.570 174.788 175.328 0.049 0.000 1.183 145 H CA -0.368 55.734 56.048 0.090 0.000 1.290 145 H CB -0.189 29.599 29.762 0.044 0.000 1.438 145 H HN 0.221 nan 8.280 nan 0.000 0.487 146 L N 2.463 123.749 121.223 0.106 0.000 2.307 146 L HA 0.308 4.649 4.340 0.001 0.000 0.282 146 L C 1.018 177.868 176.870 -0.033 0.000 1.051 146 L CA -0.925 53.869 54.840 -0.077 0.000 0.804 146 L CB 1.193 43.019 42.059 -0.387 0.000 1.197 146 L HN 0.545 nan 8.230 nan 0.000 0.431 147 T N -0.906 113.638 114.554 -0.017 0.000 2.813 147 T HA 0.145 4.496 4.350 0.001 0.000 0.297 147 T C 1.335 176.026 174.700 -0.015 0.000 1.036 147 T CA -0.562 61.538 62.100 0.001 0.000 1.044 147 T CB 0.924 69.797 68.868 0.008 0.000 0.993 147 T HN 0.517 nan 8.240 nan 0.000 0.535 148 L N 0.882 122.107 121.223 0.005 0.000 2.012 148 L HA -0.147 4.193 4.340 0.001 0.000 0.210 148 L C 3.110 179.987 176.870 0.010 0.000 1.073 148 L CA 2.114 56.959 54.840 0.009 0.000 0.748 148 L CB -0.843 41.227 42.059 0.017 0.000 0.891 148 L HN 1.000 nan 8.230 nan 0.000 0.431 149 S N -0.413 115.293 115.700 0.010 0.000 2.359 149 S HA -0.248 4.223 4.470 0.001 0.000 0.224 149 S C 1.723 176.331 174.600 0.012 0.000 1.035 149 S CA 1.740 59.948 58.200 0.013 0.000 1.018 149 S CB -0.145 63.062 63.200 0.011 0.000 0.876 149 S HN 0.456 nan 8.310 nan 0.000 0.448 150 E N 0.397 120.596 120.200 -0.003 0.000 2.085 150 E HA -0.201 4.150 4.350 0.001 0.000 0.194 150 E C 2.472 179.074 176.600 0.004 0.000 0.994 150 E CA 1.487 57.881 56.400 -0.010 0.000 0.801 150 E CB -0.189 29.490 29.700 -0.035 0.000 0.743 150 E HN 0.660 nan 8.360 nan 0.000 0.453 151 Q N 0.375 120.166 119.800 -0.015 0.000 2.050 151 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 151 Q C 2.003 178.119 176.000 0.193 0.000 0.980 151 Q CA 1.166 57.004 55.803 0.059 0.000 0.840 151 Q CB -0.055 28.653 28.738 -0.050 0.000 0.898 151 Q HN 0.240 nan 8.270 nan 0.000 0.424 152 N N 0.657 119.422 118.700 0.109 0.000 2.166 152 N HA -0.139 4.602 4.740 0.001 0.000 0.186 152 N C 1.618 177.167 175.510 0.065 0.000 1.019 152 N CA 1.376 54.483 53.050 0.095 0.000 0.856 152 N CB -0.344 38.179 38.487 0.059 0.000 0.993 152 N HN 0.238 nan 8.380 nan 0.000 0.426 153 A N 0.737 123.587 122.820 0.049 0.000 2.015 153 A HA 0.011 4.331 4.320 0.001 0.000 0.219 153 A C 2.193 179.788 177.584 0.019 0.000 1.163 153 A CA 0.828 52.882 52.037 0.028 0.000 0.646 153 A CB -0.425 18.588 19.000 0.022 0.000 0.806 153 A HN 0.221 nan 8.150 nan 0.000 0.448 154 L N -1.032 120.216 121.223 0.042 0.000 2.529 154 L HA 0.106 4.447 4.340 0.001 0.000 0.223 154 L C 1.109 177.858 176.870 -0.202 0.000 1.113 154 L CA -0.056 54.785 54.840 0.000 0.000 0.861 154 L CB -0.095 42.035 42.059 0.118 0.000 1.012 154 L HN 0.228 nan 8.230 nan 0.000 0.461 155 K N 2.401 122.683 120.400 -0.196 0.000 2.472 155 K HA 0.088 4.409 4.320 0.001 0.000 0.280 155 K C -2.143 174.318 176.600 -0.231 0.000 1.028 155 K CA -1.461 54.588 56.287 -0.397 0.000 1.045 155 K CB 0.590 33.053 32.500 -0.062 0.000 0.902 155 K HN -0.160 nan 8.250 nan 0.000 0.478 156 P HA 0.029 nan 4.420 nan 0.000 0.269 156 P C -0.782 176.518 177.300 0.000 0.000 1.215 156 P CA -0.000 63.011 63.100 -0.149 0.000 0.780 156 P CB 0.489 31.995 31.700 -0.323 0.000 0.898 157 K N 1.986 122.390 120.400 0.007 0.000 2.276 157 K HA 0.076 4.397 4.320 0.001 0.000 0.259 157 K C 0.561 177.252 176.600 0.152 0.000 1.001 157 K CA -0.171 56.149 56.287 0.055 0.000 0.927 157 K CB -0.474 32.040 32.500 0.023 0.000 0.969 157 K HN 0.564 nan 8.250 nan 0.000 0.490 158 E N 0.905 121.177 120.200 0.120 0.000 2.418 158 E HA 0.043 4.394 4.350 0.001 0.000 0.261 158 E C -0.216 176.453 176.600 0.115 0.000 1.070 158 E CA 0.375 56.842 56.400 0.111 0.000 0.931 158 E CB 0.294 30.000 29.700 0.011 0.000 0.954 158 E HN 0.648 nan 8.360 nan 0.000 0.439 159 K N -0.473 120.004 120.400 0.127 0.000 3.472 159 K HA -0.160 4.161 4.320 0.001 0.000 0.315 159 K C -0.197 176.468 176.600 0.108 0.000 1.320 159 K CA 0.497 56.847 56.287 0.105 0.000 0.962 159 K CB -1.414 31.114 32.500 0.047 0.000 1.251 159 K HN 0.385 nan 8.250 nan 0.000 0.443 160 S N 0.692 116.467 115.700 0.125 0.000 2.563 160 S HA 0.111 4.581 4.470 0.001 0.000 0.284 160 S C 0.599 175.140 174.600 -0.098 0.000 1.331 160 S CA -0.028 58.142 58.200 -0.051 0.000 1.047 160 S CB 0.429 63.496 63.200 -0.221 0.000 0.859 160 S HN 0.185 nan 8.310 nan 0.000 0.514 161 I N 3.267 123.755 120.570 -0.137 0.000 2.315 161 I HA 0.274 4.445 4.170 0.001 0.000 0.291 161 I C -0.495 175.434 176.117 -0.314 0.000 1.006 161 I CA -0.118 61.085 61.300 -0.161 0.000 1.265 161 I CB 0.504 38.422 38.000 -0.137 0.000 1.387 161 I HN 0.327 nan 8.210 nan 0.000 0.475 162 L N 7.573 128.584 121.223 -0.354 0.000 2.305 162 L HA 0.546 4.887 4.340 0.001 0.000 0.284 162 L C -0.393 176.077 176.870 -0.666 0.000 1.013 162 L CA -0.533 53.935 54.840 -0.619 0.000 0.819 162 L CB 1.283 42.843 42.059 -0.832 0.000 1.227 162 L HN 0.479 nan 8.230 nan 0.000 0.417 163 I N 3.516 123.648 120.570 -0.729 0.000 2.297 163 I HA 0.249 4.419 4.170 0.001 0.000 0.291 163 I C -0.656 175.173 176.117 -0.481 0.000 1.033 163 I CA -0.133 60.832 61.300 -0.559 0.000 1.253 163 I CB 0.449 37.994 38.000 -0.758 0.000 1.396 163 I HN 0.362 nan 8.210 nan 0.000 0.476 164 F N 3.773 123.707 119.950 -0.026 0.000 2.405 164 F HA 0.211 4.741 4.527 0.005 0.000 0.355 164 F C 1.559 177.443 175.800 0.140 0.000 1.121 164 F CA -0.607 57.441 58.000 0.081 0.000 1.112 164 F CB 1.347 40.398 39.000 0.086 0.000 1.126 164 F HN 0.461 nan 8.300 nan 0.000 0.481 165 T N -0.303 114.487 114.554 0.392 0.000 3.069 165 T HA 0.690 5.040 4.350 0.001 0.000 0.252 165 T C 0.278 175.222 174.700 0.407 0.000 1.053 165 T CA 0.267 62.583 62.100 0.359 0.000 0.964 165 T CB 0.021 69.096 68.868 0.345 0.000 1.005 165 T HN 0.674 nan 8.240 nan 0.000 0.532 166 A N -0.133 122.952 122.820 0.442 0.000 2.586 166 A HA 0.669 4.990 4.320 0.001 0.000 0.291 166 A C 0.500 178.154 177.584 0.117 0.000 1.062 166 A CA -0.789 51.386 52.037 0.230 0.000 0.666 166 A CB -0.049 19.035 19.000 0.141 0.000 1.281 166 A HN 0.126 nan 8.150 nan 0.000 0.421 167 I N 0.991 121.540 120.570 -0.036 0.000 2.208 167 I HA -0.277 3.894 4.170 0.001 0.000 0.245 167 I C 2.804 178.757 176.117 -0.273 0.000 1.097 167 I CA 2.276 63.429 61.300 -0.244 0.000 1.363 167 I CB -0.210 37.568 38.000 -0.370 0.000 1.051 167 I HN 0.856 nan 8.210 nan 0.000 0.413 168 S N 0.036 115.597 115.700 -0.232 0.000 2.387 168 S HA -0.290 4.180 4.470 0.001 0.000 0.230 168 S C 1.796 176.338 174.600 -0.098 0.000 1.035 168 S CA 1.683 59.748 58.200 -0.224 0.000 1.014 168 S CB -1.016 62.007 63.200 -0.294 0.000 0.836 168 S HN 0.562 nan 8.310 nan 0.000 0.466 169 H N 1.706 120.861 119.070 0.142 0.000 2.357 169 H HA 0.256 4.813 4.556 0.002 0.000 0.301 169 H C 2.650 178.228 175.328 0.417 0.000 1.082 169 H CA 0.970 57.192 56.048 0.290 0.000 1.342 169 H CB -0.380 29.589 29.762 0.345 0.000 1.389 169 H HN 0.571 nan 8.280 nan 0.000 0.511 170 A N 1.402 124.447 122.820 0.375 0.000 1.883 170 A HA -0.245 4.075 4.320 0.001 0.000 0.217 170 A C 2.151 179.895 177.584 0.267 0.000 1.186 170 A CA 1.881 53.979 52.037 0.102 0.000 0.624 170 A CB -0.513 18.410 19.000 -0.128 0.000 0.822 170 A HN 0.349 nan 8.150 nan 0.000 0.444 171 K N -0.431 120.056 120.400 0.146 0.000 2.032 171 K HA -0.145 4.176 4.320 0.001 0.000 0.209 171 K C 2.159 178.903 176.600 0.241 0.000 1.048 171 K CA 1.461 57.853 56.287 0.175 0.000 0.927 171 K CB -0.359 32.124 32.500 -0.029 0.000 0.712 171 K HN 0.379 nan 8.250 nan 0.000 0.441 172 A N 0.434 123.405 122.820 0.251 0.000 1.902 172 A HA -0.152 4.169 4.320 0.001 0.000 0.217 172 A C 2.016 179.869 177.584 0.448 0.000 1.181 172 A CA 1.323 53.530 52.037 0.284 0.000 0.623 172 A CB -0.800 18.376 19.000 0.294 0.000 0.818 172 A HN 0.520 nan 8.150 nan 0.000 0.443 173 F N 0.599 120.817 119.950 0.446 0.000 2.069 173 F HA -0.165 4.362 4.527 0.000 0.000 0.298 173 F C 1.909 178.008 175.800 0.497 0.000 1.113 173 F CA 1.925 60.283 58.000 0.597 0.000 1.214 173 F CB -0.187 39.259 39.000 0.744 0.000 0.978 173 F HN 0.136 nan 8.300 nan 0.000 0.474 174 L N -0.753 120.789 121.223 0.531 0.000 2.201 174 L HA -0.208 4.132 4.340 0.001 0.000 0.212 174 L C 2.384 179.323 176.870 0.115 0.000 1.105 174 L CA 1.403 56.443 54.840 0.333 0.000 0.775 174 L CB -0.997 41.241 42.059 0.299 0.000 0.913 174 L HN 0.270 nan 8.230 nan 0.000 0.440 175 H N -0.775 118.286 119.070 -0.015 0.000 2.352 175 H HA -0.236 4.320 4.556 -0.000 0.000 0.299 175 H C 1.781 176.871 175.328 -0.397 0.000 1.097 175 H CA 2.187 58.091 56.048 -0.240 0.000 1.311 175 H CB 0.110 29.645 29.762 -0.378 0.000 1.377 175 H HN 0.245 nan 8.280 nan 0.000 0.504 176 Y N -1.855 118.316 120.300 -0.216 0.000 2.524 176 Y HA 0.214 4.765 4.550 0.002 0.000 0.270 176 Y C -0.276 175.122 175.900 -0.838 0.000 1.094 176 Y CA -0.070 57.645 58.100 -0.642 0.000 1.276 176 Y CB 0.662 38.476 38.460 -1.077 0.000 1.130 176 Y HN 0.008 nan 8.280 nan 0.000 0.536 177 F N 0.194 120.071 119.950 -0.123 0.000 2.556 177 F HA 0.309 4.836 4.527 0.000 0.000 0.314 177 F C 0.087 175.858 175.800 -0.048 0.000 1.106 177 F CA -2.059 55.815 58.000 -0.209 0.000 0.911 177 F CB 1.078 39.688 39.000 -0.650 0.000 1.190 177 F HN -0.288 nan 8.300 nan 0.000 0.448 178 E N 2.332 122.682 120.200 0.250 0.000 2.414 178 E HA 0.025 4.376 4.350 0.001 0.000 0.263 178 E C -1.194 175.666 176.600 0.434 0.000 1.000 178 E CA -0.170 56.383 56.400 0.254 0.000 0.914 178 E CB 0.547 30.334 29.700 0.144 0.000 0.948 178 E HN 0.528 nan 8.360 nan 0.000 0.444 179 F N 6.505 126.673 119.950 0.363 0.000 2.405 179 F HA 0.219 4.750 4.527 0.006 0.000 0.358 179 F C -0.317 175.568 175.800 0.143 0.000 1.151 179 F CA -0.561 57.722 58.000 0.472 0.000 1.161 179 F CB 0.187 39.440 39.000 0.423 0.000 1.245 179 F HN 0.366 nan 8.300 nan 0.000 0.545 180 L N 5.135 126.088 121.223 -0.450 0.000 2.456 180 L HA 0.147 4.488 4.340 0.001 0.000 0.272 180 L C 1.691 178.370 176.870 -0.318 0.000 1.189 180 L CA 0.511 55.022 54.840 -0.548 0.000 0.846 180 L CB 0.382 41.790 42.059 -1.086 0.000 1.111 180 L HN 0.758 nan 8.230 nan 0.000 0.475 181 E N 2.673 122.816 120.200 -0.095 0.000 2.160 181 E HA -0.245 4.105 4.350 0.001 0.000 0.195 181 E C 1.418 178.020 176.600 0.003 0.000 0.991 181 E CA 1.588 58.008 56.400 0.033 0.000 0.810 181 E CB -0.857 28.858 29.700 0.025 0.000 0.742 181 E HN 0.914 nan 8.360 nan 0.000 0.466 182 N N -0.904 117.729 118.700 -0.112 0.000 2.467 182 N HA -0.013 4.727 4.740 0.001 0.000 0.184 182 N C -0.118 175.396 175.510 0.007 0.000 1.106 182 N CA -0.049 52.968 53.050 -0.055 0.000 0.892 182 N CB -0.388 38.060 38.487 -0.065 0.000 0.969 182 N HN 0.374 nan 8.380 nan 0.000 0.454 183 Y N 0.775 120.977 120.300 -0.163 0.000 2.379 183 Y HA 0.297 4.846 4.550 -0.000 0.000 0.337 183 Y C 0.639 176.529 175.900 -0.017 0.000 1.238 183 Y CA -0.943 57.010 58.100 -0.246 0.000 1.405 183 Y CB 0.443 38.441 38.460 -0.771 0.000 1.310 183 Y HN -0.130 nan 8.280 nan 0.000 0.569 184 T N 2.304 116.988 114.554 0.217 0.000 2.786 184 T HA 0.663 5.014 4.350 0.001 0.000 0.283 184 T C -0.330 174.542 174.700 0.287 0.000 0.992 184 T CA -0.732 61.531 62.100 0.271 0.000 0.954 184 T CB 0.773 69.769 68.868 0.213 0.000 0.934 184 T HN 0.733 nan 8.240 nan 0.000 0.440 185 A N 4.184 127.261 122.820 0.428 0.000 2.331 185 A HA 0.772 5.092 4.320 0.001 0.000 0.283 185 A C -0.186 177.541 177.584 0.238 0.000 1.142 185 A CA -0.549 51.730 52.037 0.403 0.000 0.812 185 A CB 0.131 19.373 19.000 0.404 0.000 1.074 185 A HN 0.872 nan 8.150 nan 0.000 0.497 186 I N 1.521 122.201 120.570 0.183 0.000 2.474 186 I HA 0.310 4.481 4.170 0.001 0.000 0.294 186 I C -0.076 176.146 176.117 0.175 0.000 1.005 186 I CA -0.233 61.143 61.300 0.127 0.000 1.113 186 I CB 2.264 40.252 38.000 -0.020 0.000 1.289 186 I HN 0.544 nan 8.210 nan 0.000 0.436 187 S N 5.169 120.960 115.700 0.151 0.000 2.472 187 S HA 0.398 4.868 4.470 0.001 0.000 0.303 187 S C 0.876 175.545 174.600 0.115 0.000 1.099 187 S CA -0.567 57.728 58.200 0.159 0.000 1.077 187 S CB 2.059 65.332 63.200 0.121 0.000 1.031 187 S HN 0.631 nan 8.310 nan 0.000 0.487 188 I N 2.316 122.963 120.570 0.128 0.000 2.361 188 I HA 0.033 4.203 4.170 0.001 0.000 0.251 188 I C 0.931 177.101 176.117 0.088 0.000 1.133 188 I CA 1.133 62.495 61.300 0.104 0.000 1.413 188 I CB -0.030 38.046 38.000 0.127 0.000 1.073 188 I HN 0.722 nan 8.210 nan 0.000 0.424 189 G N -0.933 107.922 108.800 0.092 0.000 2.600 189 G HA2 0.107 4.067 3.960 0.001 0.000 0.293 189 G HA3 0.107 4.067 3.960 0.001 0.000 0.293 189 G C -0.174 174.769 174.900 0.071 0.000 1.408 189 G CA 0.143 45.288 45.100 0.074 0.000 0.782 189 G HN 0.167 nan 8.290 nan 0.000 0.482 190 N N -1.032 117.702 118.700 0.057 0.000 2.331 190 N HA -0.118 4.623 4.740 0.001 0.000 0.180 190 N C 1.931 177.474 175.510 0.055 0.000 1.019 190 N CA 2.445 55.524 53.050 0.049 0.000 0.881 190 N CB -0.818 37.691 38.487 0.038 0.000 0.972 190 N HN 0.600 nan 8.380 nan 0.000 0.435 191 T N -3.262 111.329 114.554 0.062 0.000 2.746 191 T HA -0.119 4.232 4.350 0.001 0.000 0.267 191 T C 1.854 176.608 174.700 0.091 0.000 1.039 191 T CA 1.861 64.002 62.100 0.068 0.000 1.142 191 T CB -1.213 67.691 68.868 0.060 0.000 0.866 191 T HN 0.159 nan 8.240 nan 0.000 0.444 192 T N 2.103 116.713 114.554 0.093 0.000 2.737 192 T HA 0.129 4.480 4.350 0.001 0.000 0.265 192 T C 2.500 177.264 174.700 0.107 0.000 1.038 192 T CA 1.345 63.512 62.100 0.112 0.000 1.144 192 T CB -0.894 68.055 68.868 0.134 0.000 0.866 192 T HN 0.602 nan 8.240 nan 0.000 0.434 193 A N 1.105 123.968 122.820 0.071 0.000 1.902 193 A HA 0.011 4.332 4.320 0.001 0.000 0.217 193 A C 2.265 179.848 177.584 -0.002 0.000 1.181 193 A CA 1.249 53.300 52.037 0.025 0.000 0.623 193 A CB -0.803 18.211 19.000 0.024 0.000 0.818 193 A HN 0.488 nan 8.150 nan 0.000 0.443 194 L N -2.246 118.993 121.223 0.027 0.000 2.217 194 L HA -0.109 4.232 4.340 0.001 0.000 0.211 194 L C 2.508 179.379 176.870 0.002 0.000 1.107 194 L CA 1.207 56.050 54.840 0.005 0.000 0.783 194 L CB -0.535 41.536 42.059 0.021 0.000 0.919 194 L HN 0.607 nan 8.230 nan 0.000 0.442 195 Y N 0.974 121.243 120.300 -0.052 0.000 2.114 195 Y HA -0.242 4.305 4.550 -0.004 0.000 0.284 195 Y C 2.332 178.170 175.900 -0.104 0.000 1.143 195 Y CA 1.519 59.581 58.100 -0.063 0.000 1.135 195 Y CB -0.245 38.185 38.460 -0.051 0.000 0.980 195 Y HN -0.042 nan 8.280 nan 0.000 0.499 196 L N 0.374 121.498 121.223 -0.166 0.000 2.043 196 L HA -0.313 4.027 4.340 0.001 0.000 0.212 196 L C 2.740 179.413 176.870 -0.329 0.000 1.075 196 L CA 2.115 56.763 54.840 -0.319 0.000 0.752 196 L CB -0.716 41.182 42.059 -0.269 0.000 0.891 196 L HN 0.376 nan 8.230 nan 0.000 0.432 197 Q N 0.167 119.832 119.800 -0.226 0.000 2.170 197 Q HA -0.274 4.066 4.340 0.001 0.000 0.203 197 Q C 2.106 177.989 176.000 -0.196 0.000 0.976 197 Q CA 1.732 57.423 55.803 -0.186 0.000 0.858 197 Q CB -0.026 28.639 28.738 -0.123 0.000 0.907 197 Q HN 0.508 nan 8.270 nan 0.000 0.433 198 E N -0.351 119.710 120.200 -0.232 0.000 2.160 198 E HA -0.217 4.134 4.350 0.001 0.000 0.195 198 E C 1.357 177.800 176.600 -0.262 0.000 0.991 198 E CA 1.044 57.308 56.400 -0.227 0.000 0.810 198 E CB 0.181 29.736 29.700 -0.241 0.000 0.742 198 E HN 0.390 nan 8.360 nan 0.000 0.466 199 Q N -0.726 118.853 119.800 -0.368 0.000 2.444 199 Q HA 0.079 4.419 4.340 0.001 0.000 0.206 199 Q C 1.125 176.998 176.000 -0.211 0.000 0.948 199 Q CA 0.846 56.465 55.803 -0.307 0.000 0.946 199 Q CB 0.830 29.335 28.738 -0.389 0.000 1.027 199 Q HN 0.486 nan 8.270 nan 0.000 0.513 200 G N 1.168 109.851 108.800 -0.194 0.000 2.136 200 G HA2 -0.266 3.694 3.960 0.001 0.000 0.242 200 G HA3 -0.266 3.694 3.960 0.001 0.000 0.242 200 G C 0.054 174.847 174.900 -0.178 0.000 0.989 200 G CA -0.021 44.991 45.100 -0.147 0.000 0.682 200 G HN 0.352 nan 8.290 nan 0.000 0.522 201 I N 2.675 123.087 120.570 -0.263 0.000 2.355 201 I HA 0.361 4.531 4.170 0.001 0.000 0.288 201 I C -1.763 174.174 176.117 -0.300 0.000 0.999 201 I CA -2.506 58.572 61.300 -0.370 0.000 1.163 201 I CB 2.040 39.645 38.000 -0.658 0.000 1.316 201 I HN -0.093 nan 8.210 nan 0.000 0.454 202 P HA 0.255 nan 4.420 nan 0.000 0.277 202 P C -0.895 176.282 177.300 -0.205 0.000 1.240 202 P CA -0.257 62.725 63.100 -0.198 0.000 0.798 202 P CB 1.402 33.000 31.700 -0.170 0.000 0.979 203 S N 0.375 115.947 115.700 -0.213 0.000 2.570 203 S HA 0.552 5.022 4.470 0.001 0.000 0.270 203 S C -1.309 173.159 174.600 -0.219 0.000 1.149 203 S CA -0.743 57.363 58.200 -0.158 0.000 0.837 203 S CB 0.537 63.723 63.200 -0.022 0.000 1.124 203 S HN 0.249 nan 8.310 nan 0.000 0.465 204 Y N 0.663 120.984 120.300 0.036 0.000 2.320 204 Y HA 0.639 5.191 4.550 0.003 0.000 0.324 204 Y C 0.293 176.206 175.900 0.021 0.000 1.190 204 Y CA -0.907 57.205 58.100 0.021 0.000 1.215 204 Y CB 0.868 39.334 38.460 0.011 0.000 1.221 204 Y HN 0.568 nan 8.280 nan 0.000 0.486 205 I N 2.345 123.029 120.570 0.189 0.000 2.404 205 I HA 0.496 4.667 4.170 0.001 0.000 0.293 205 I C 0.086 176.254 176.117 0.086 0.000 0.992 205 I CA -1.174 60.193 61.300 0.111 0.000 1.149 205 I CB 1.431 39.480 38.000 0.082 0.000 1.315 205 I HN 0.717 nan 8.210 nan 0.000 0.446 206 A N 5.721 128.578 122.820 0.061 0.000 2.555 206 A HA 0.048 4.368 4.320 0.001 0.000 0.233 206 A C 1.099 178.704 177.584 0.036 0.000 1.060 206 A CA 0.268 52.327 52.037 0.036 0.000 0.759 206 A CB 0.122 19.141 19.000 0.032 0.000 0.995 206 A HN 0.886 nan 8.150 nan 0.000 0.506 207 K N 0.259 120.673 120.400 0.023 0.000 2.288 207 K HA -0.026 4.294 4.320 0.001 0.000 0.201 207 K C 0.235 176.850 176.600 0.024 0.000 1.048 207 K CA 1.156 57.456 56.287 0.022 0.000 0.956 207 K CB -0.002 32.505 32.500 0.012 0.000 0.746 207 K HN 0.602 nan 8.250 nan 0.000 0.461 208 K N 0.312 120.728 120.400 0.026 0.000 2.477 208 K HA 0.226 4.547 4.320 0.001 0.000 0.255 208 K C -2.780 173.842 176.600 0.037 0.000 0.952 208 K CA -2.039 54.265 56.287 0.029 0.000 0.826 208 K CB 2.324 34.839 32.500 0.024 0.000 1.331 208 K HN -0.266 nan 8.250 nan 0.000 0.437 209 P HA 0.031 nan 4.420 nan 0.000 0.225 209 P C -0.987 176.345 177.300 0.053 0.000 1.813 209 P CA -0.106 63.026 63.100 0.053 0.000 1.013 209 P CB -0.102 31.632 31.700 0.057 0.000 1.961 210 S N 0.472 116.202 115.700 0.050 0.000 2.599 210 S HA 0.425 4.895 4.470 0.001 0.000 0.287 210 S C 1.060 175.697 174.600 0.062 0.000 1.105 210 S CA -0.896 57.332 58.200 0.046 0.000 0.899 210 S CB 1.197 64.417 63.200 0.033 0.000 1.100 210 S HN 0.029 nan 8.310 nan 0.000 0.482 211 L N 0.637 121.890 121.223 0.050 0.000 2.083 211 L HA -0.101 4.240 4.340 0.001 0.000 0.209 211 L C 2.495 179.463 176.870 0.163 0.000 1.083 211 L CA 1.525 56.425 54.840 0.101 0.000 0.752 211 L CB -0.784 41.213 42.059 -0.103 0.000 0.899 211 L HN 0.719 nan 8.230 nan 0.000 0.433 212 E N 0.634 120.878 120.200 0.074 0.000 2.058 212 E HA -0.211 4.140 4.350 0.001 0.000 0.194 212 E C 2.306 178.940 176.600 0.057 0.000 0.997 212 E CA 1.520 57.961 56.400 0.067 0.000 0.801 212 E CB -0.367 29.353 29.700 0.033 0.000 0.746 212 E HN 0.455 nan 8.360 nan 0.000 0.450 213 A N 0.163 123.009 122.820 0.042 0.000 1.972 213 A HA -0.191 4.130 4.320 0.001 0.000 0.219 213 A C 2.328 179.915 177.584 0.004 0.000 1.169 213 A CA 1.264 53.314 52.037 0.022 0.000 0.635 213 A CB -0.870 18.143 19.000 0.022 0.000 0.810 213 A HN 0.406 nan 8.150 nan 0.000 0.446 214 C N -1.441 117.870 119.300 0.017 0.000 2.429 214 C HA -0.055 4.405 4.460 0.001 0.000 0.277 214 C C 2.497 177.382 174.990 -0.174 0.000 1.262 214 C CA 1.144 60.123 59.018 -0.065 0.000 1.733 214 C CB -1.312 26.395 27.740 -0.054 0.000 2.010 214 C HN 0.666 nan 8.230 nan 0.000 0.483 215 L N 1.118 122.289 121.223 -0.086 0.000 2.072 215 L HA -0.041 4.300 4.340 0.001 0.000 0.205 215 L C 2.505 179.315 176.870 -0.100 0.000 1.079 215 L CA 1.896 56.649 54.840 -0.146 0.000 0.752 215 L CB -0.884 41.201 42.059 0.043 0.000 0.906 215 L HN 0.254 nan 8.230 nan 0.000 0.436 216 E N -0.345 119.829 120.200 -0.044 0.000 2.070 216 E HA -0.266 4.085 4.350 0.001 0.000 0.197 216 E C 2.172 178.732 176.600 -0.067 0.000 1.004 216 E CA 1.630 58.008 56.400 -0.038 0.000 0.805 216 E CB -0.675 29.013 29.700 -0.019 0.000 0.744 216 E HN 0.401 nan 8.360 nan 0.000 0.451 217 L N 1.018 122.193 121.223 -0.081 0.000 2.012 217 L HA -0.129 4.211 4.340 0.001 0.000 0.210 217 L C 2.265 179.056 176.870 -0.132 0.000 1.073 217 L CA 2.288 57.067 54.840 -0.102 0.000 0.748 217 L CB -0.992 41.019 42.059 -0.079 0.000 0.891 217 L HN 0.058 nan 8.230 nan 0.000 0.431 218 A N -0.510 122.207 122.820 -0.170 0.000 1.883 218 A HA -0.210 4.111 4.320 0.001 0.000 0.217 218 A C 2.286 179.788 177.584 -0.137 0.000 1.186 218 A CA 2.195 54.114 52.037 -0.198 0.000 0.624 218 A CB -1.014 17.777 19.000 -0.349 0.000 0.822 218 A HN 0.526 nan 8.150 nan 0.000 0.444 219 L N 0.505 121.663 121.223 -0.108 0.000 2.141 219 L HA -0.156 4.185 4.340 0.001 0.000 0.209 219 L C 2.854 179.694 176.870 -0.051 0.000 1.094 219 L CA 1.408 56.218 54.840 -0.051 0.000 0.763 219 L CB -0.460 41.589 42.059 -0.016 0.000 0.908 219 L HN 0.613 nan 8.230 nan 0.000 0.437 220 S N -0.443 115.215 115.700 -0.071 0.000 2.500 220 S HA -0.080 4.391 4.470 0.001 0.000 0.239 220 S C 1.600 176.149 174.600 -0.086 0.000 0.989 220 S CA 0.790 58.945 58.200 -0.075 0.000 0.951 220 S CB -0.261 62.884 63.200 -0.093 0.000 0.759 220 S HN 0.456 nan 8.310 nan 0.000 0.523 221 L N 0.746 121.915 121.223 -0.090 0.000 2.766 221 L HA 0.316 4.657 4.340 0.001 0.000 0.242 221 L C 1.352 178.194 176.870 -0.046 0.000 1.136 221 L CA -0.499 54.291 54.840 -0.083 0.000 0.933 221 L CB 0.033 42.030 42.059 -0.104 0.000 1.241 221 L HN 0.332 nan 8.230 nan 0.000 0.522 222 R N 0.000 120.476 120.500 -0.039 0.000 2.786 222 R HA 0.000 4.341 4.340 0.001 0.000 0.208 222 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 222 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 222 R HN 0.000 nan 8.270 nan 0.000 0.535