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 2buy_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELKETPSQTG GPYVHIGLLP KQANIEVFEH NLDNNLVQDN TQGQRIRLEG DATA SEQUENCE QVFDGLGLPL RDVLIEIWQA DTNGVYPSQA DTQGNFLGWG RTGADFGTGF DATA SEQUENCE WSFNTIKPGA VPGRKGSTQA PHISLIIFAH GINIGLHTRV YFDDEAEANA DATA SEQUENCE KDPVLNSIEW ATRRQTLVAK REERDGEVVY RFDIRIQGEN ETVFFDI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.599 176.600 -0.002 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 L N 2.497 123.718 121.223 -0.003 0.000 2.375 5 L HA 0.570 4.910 4.340 0.000 0.000 0.268 5 L C 0.152 177.021 176.870 -0.001 0.000 1.058 5 L CA -0.913 53.926 54.840 -0.003 0.000 0.803 5 L CB 1.217 43.273 42.059 -0.005 0.000 1.212 5 L HN 0.391 nan 8.230 nan 0.000 0.451 6 K N 0.913 121.313 120.400 -0.001 0.000 2.118 6 K HA 0.232 4.552 4.320 0.000 0.000 0.267 6 K C -0.403 176.198 176.600 0.001 0.000 0.991 6 K CA -0.647 55.641 56.287 0.002 0.000 0.916 6 K CB 1.395 33.896 32.500 0.003 0.000 1.041 6 K HN 0.477 nan 8.250 nan 0.000 0.455 7 E N 1.211 121.413 120.200 0.004 0.000 2.442 7 E HA -0.044 4.306 4.350 0.000 0.000 0.262 7 E C -0.701 175.902 176.600 0.005 0.000 1.004 7 E CA 0.125 56.528 56.400 0.005 0.000 0.928 7 E CB 0.602 30.309 29.700 0.011 0.000 0.937 7 E HN 0.347 nan 8.360 nan 0.000 0.446 8 T N 6.641 121.196 114.554 0.002 0.000 2.908 8 T HA 0.076 4.426 4.350 0.000 0.000 0.301 8 T C -2.054 172.650 174.700 0.006 0.000 1.019 8 T CA -0.906 61.195 62.100 0.001 0.000 1.152 8 T CB 0.366 69.232 68.868 -0.004 0.000 0.966 8 T HN 0.417 nan 8.240 nan 0.000 0.540 9 P HA 0.167 nan 4.420 nan 0.000 0.271 9 P C -0.116 177.189 177.300 0.010 0.000 1.216 9 P CA -0.402 62.704 63.100 0.009 0.000 0.776 9 P CB 0.744 32.448 31.700 0.006 0.000 0.881 10 S N 1.958 117.669 115.700 0.018 0.000 2.593 10 S HA 0.173 4.643 4.470 0.000 0.000 0.269 10 S C -0.261 174.346 174.600 0.011 0.000 1.334 10 S CA -0.264 57.949 58.200 0.022 0.000 1.015 10 S CB -0.054 63.171 63.200 0.041 0.000 0.912 10 S HN 0.392 nan 8.310 nan 0.000 0.541 11 Q N 1.140 120.943 119.800 0.005 0.000 2.416 11 Q HA 0.262 4.602 4.340 0.000 0.000 0.281 11 Q C -0.419 175.582 176.000 0.001 0.000 1.067 11 Q CA -0.630 55.172 55.803 -0.001 0.000 0.809 11 Q CB 1.565 30.297 28.738 -0.010 0.000 1.418 11 Q HN 0.782 nan 8.270 nan 0.000 0.411 12 T N -0.520 114.037 114.554 0.005 0.000 2.906 12 T HA 0.092 4.442 4.350 0.000 0.000 0.320 12 T C 1.308 176.000 174.700 -0.014 0.000 1.088 12 T CA 1.031 63.140 62.100 0.016 0.000 1.120 12 T CB 0.320 69.206 68.868 0.030 0.000 1.000 12 T HN 0.709 nan 8.240 nan 0.000 0.550 13 G N 1.702 110.491 108.800 -0.017 0.000 2.572 13 G HA2 0.416 4.376 3.960 0.000 0.000 0.216 13 G HA3 0.416 4.376 3.960 0.000 0.000 0.216 13 G C 0.917 175.768 174.900 -0.081 0.000 1.133 13 G CA 0.468 45.517 45.100 -0.085 0.000 0.791 13 G HN 1.507 nan 8.290 nan 0.000 0.538 14 G N 0.035 108.807 108.800 -0.047 0.000 2.829 14 G HA2 -0.138 3.822 3.960 0.000 0.000 0.628 14 G HA3 -0.138 3.822 3.960 0.000 0.000 0.628 14 G C -0.958 173.786 174.900 -0.261 0.000 1.412 14 G CA -0.055 44.963 45.100 -0.138 0.000 0.864 14 G HN 0.160 nan 8.290 nan 0.000 0.544 15 P HA -0.022 nan 4.420 nan 0.000 0.226 15 P C 0.464 177.539 177.300 -0.375 0.000 1.153 15 P CA 1.442 64.185 63.100 -0.595 0.000 0.777 15 P CB 0.027 31.131 31.700 -0.994 0.000 0.794 16 Y N -1.206 119.039 120.300 -0.092 0.000 2.708 16 Y HA 0.187 4.737 4.550 0.000 0.000 0.287 16 Y C 2.089 177.945 175.900 -0.072 0.000 1.145 16 Y CA -1.251 56.841 58.100 -0.014 0.000 1.249 16 Y CB -1.054 37.400 38.460 -0.011 0.000 1.152 16 Y HN -0.239 nan 8.280 nan 0.000 0.532 17 V N 0.178 120.018 119.914 -0.124 0.000 2.794 17 V HA -0.339 3.781 4.120 0.000 0.000 0.260 17 V C 1.594 177.577 176.094 -0.185 0.000 1.103 17 V CA 2.275 64.464 62.300 -0.185 0.000 1.125 17 V CB -0.329 31.356 31.823 -0.230 0.000 0.702 17 V HN 0.579 nan 8.190 nan 0.000 0.494 18 H N -0.639 118.527 119.070 0.160 0.000 2.462 18 H HA 0.035 4.591 4.556 0.000 0.000 0.292 18 H C 2.130 177.527 175.328 0.116 0.000 1.049 18 H CA 1.671 57.808 56.048 0.149 0.000 1.334 18 H CB -0.174 29.713 29.762 0.208 0.000 1.404 18 H HN 0.430 nan 8.280 nan 0.000 0.544 19 I N 0.223 120.914 120.570 0.202 0.000 2.163 19 I HA -0.223 3.947 4.170 0.000 0.000 0.243 19 I C 2.534 178.708 176.117 0.095 0.000 1.085 19 I CA 1.676 63.047 61.300 0.119 0.000 1.347 19 I CB -0.265 37.781 38.000 0.077 0.000 1.044 19 I HN 0.425 nan 8.210 nan 0.000 0.408 20 G N -0.275 108.580 108.800 0.091 0.000 2.719 20 G HA2 0.117 4.077 3.960 0.000 0.000 0.211 20 G HA3 0.117 4.077 3.960 0.000 0.000 0.211 20 G C 1.521 176.502 174.900 0.136 0.000 1.140 20 G CA -0.075 45.087 45.100 0.103 0.000 0.790 20 G HN 0.231 nan 8.290 nan 0.000 0.529 21 L N -0.690 120.602 121.223 0.115 0.000 2.515 21 L HA 0.444 4.784 4.340 0.000 0.000 0.223 21 L C 0.668 177.653 176.870 0.192 0.000 1.079 21 L CA 0.386 55.313 54.840 0.145 0.000 0.857 21 L CB 0.335 42.451 42.059 0.095 0.000 1.050 21 L HN 0.043 nan 8.230 nan 0.000 0.476 22 L N 1.035 122.373 121.223 0.191 0.000 2.574 22 L HA 0.228 4.568 4.340 0.000 0.000 0.258 22 L C -1.544 175.415 176.870 0.149 0.000 1.520 22 L CA -0.937 54.011 54.840 0.180 0.000 0.775 22 L CB 1.148 43.313 42.059 0.176 0.000 1.028 22 L HN -0.180 nan 8.230 nan 0.000 0.516 23 P HA -0.254 nan 4.420 nan 0.000 0.218 23 P C 1.170 178.487 177.300 0.028 0.000 1.152 23 P CA 1.387 64.516 63.100 0.049 0.000 0.857 23 P CB 0.259 31.926 31.700 -0.056 0.000 0.787 24 K N 0.171 120.595 120.400 0.039 0.000 2.063 24 K HA -0.184 4.136 4.320 0.000 0.000 0.208 24 K C 2.254 178.849 176.600 -0.009 0.000 1.048 24 K CA 1.292 57.588 56.287 0.015 0.000 0.928 24 K CB -0.844 31.673 32.500 0.029 0.000 0.713 24 K HN 0.313 nan 8.250 nan 0.000 0.442 25 Q N 0.041 119.831 119.800 -0.017 0.000 2.364 25 Q HA -0.040 4.300 4.340 0.000 0.000 0.207 25 Q C 1.289 177.259 176.000 -0.051 0.000 0.970 25 Q CA 1.047 56.785 55.803 -0.108 0.000 0.888 25 Q CB 0.103 28.718 28.738 -0.204 0.000 0.951 25 Q HN 0.298 nan 8.270 nan 0.000 0.469 26 A N -0.132 122.711 122.820 0.039 0.000 2.308 26 A HA 0.136 4.456 4.320 0.000 0.000 0.217 26 A C -0.039 177.563 177.584 0.031 0.000 1.216 26 A CA 0.284 52.369 52.037 0.081 0.000 0.864 26 A CB -0.055 19.009 19.000 0.107 0.000 0.902 26 A HN 0.648 nan 8.150 nan 0.000 0.499 27 N N -1.177 117.527 118.700 0.007 0.000 2.783 27 N HA -0.129 4.611 4.740 0.000 0.000 0.247 27 N C -0.887 174.608 175.510 -0.025 0.000 1.089 27 N CA 0.879 53.924 53.050 -0.009 0.000 0.690 27 N CB -1.466 37.020 38.487 -0.003 0.000 0.991 27 N HN 0.554 nan 8.380 nan 0.000 0.552 28 I N 0.518 121.066 120.570 -0.038 0.000 2.411 28 I HA 0.183 4.353 4.170 0.000 0.000 0.284 28 I C -0.040 176.014 176.117 -0.105 0.000 1.012 28 I CA -0.423 60.832 61.300 -0.076 0.000 1.119 28 I CB 1.461 39.405 38.000 -0.094 0.000 1.261 28 I HN 0.064 nan 8.210 nan 0.000 0.448 29 E N 5.724 125.865 120.200 -0.098 0.000 2.079 29 E HA 0.166 4.516 4.350 0.000 0.000 0.252 29 E C 0.699 177.214 176.600 -0.141 0.000 0.992 29 E CA -0.189 56.153 56.400 -0.097 0.000 0.829 29 E CB 1.029 30.698 29.700 -0.052 0.000 1.158 29 E HN 0.631 nan 8.360 nan 0.000 0.435 30 V N -0.737 119.011 119.914 -0.278 0.000 3.455 30 V HA 0.302 4.422 4.120 0.000 0.000 0.250 30 V C 0.477 176.466 176.094 -0.174 0.000 1.230 30 V CA 0.063 62.164 62.300 -0.333 0.000 1.105 30 V CB -0.194 31.232 31.823 -0.660 0.000 0.850 30 V HN 0.254 nan 8.190 nan 0.000 0.461 31 F N 0.950 120.902 119.950 0.004 0.000 2.450 31 F HA 0.513 5.040 4.527 -0.000 0.000 0.332 31 F C 1.524 177.303 175.800 -0.035 0.000 1.093 31 F CA -0.643 57.358 58.000 0.002 0.000 1.003 31 F CB 2.389 41.408 39.000 0.032 0.000 1.151 31 F HN -0.094 nan 8.300 nan 0.000 0.474 32 E N 1.033 121.305 120.200 0.119 0.000 2.046 32 E HA -0.100 4.250 4.350 0.000 0.000 0.190 32 E C 0.064 176.536 176.600 -0.214 0.000 0.982 32 E CA 0.701 57.030 56.400 -0.119 0.000 0.800 32 E CB 0.219 29.756 29.700 -0.272 0.000 0.756 32 E HN 0.452 nan 8.360 nan 0.000 0.449 33 H N 0.987 120.122 119.070 0.108 0.000 2.519 33 H HA 0.310 4.866 4.556 -0.000 0.000 0.316 33 H C -0.580 174.811 175.328 0.104 0.000 1.065 33 H CA -0.401 55.696 56.048 0.080 0.000 1.264 33 H CB 0.716 30.500 29.762 0.036 0.000 1.413 33 H HN 0.129 nan 8.280 nan 0.000 0.465 34 N N 3.311 122.145 118.700 0.223 0.000 2.361 34 N HA 0.282 5.022 4.740 0.000 0.000 0.302 34 N C -0.093 175.541 175.510 0.206 0.000 1.074 34 N CA -0.681 52.502 53.050 0.223 0.000 0.850 34 N CB 2.557 41.169 38.487 0.208 0.000 1.228 34 N HN 0.347 nan 8.380 nan 0.000 0.491 35 L N 1.397 122.757 121.223 0.228 0.000 2.395 35 L HA 0.302 4.642 4.340 0.000 0.000 0.269 35 L C 0.396 177.400 176.870 0.223 0.000 1.133 35 L CA -0.229 54.782 54.840 0.286 0.000 0.812 35 L CB 0.532 42.849 42.059 0.429 0.000 1.125 35 L HN 0.708 nan 8.230 nan 0.000 0.452 36 D N -0.029 120.480 120.400 0.182 0.000 3.057 36 D HA 0.101 4.741 4.640 0.000 0.000 0.328 36 D C -0.190 176.147 176.300 0.062 0.000 1.317 36 D CA -0.636 53.423 54.000 0.098 0.000 0.973 36 D CB 0.221 41.076 40.800 0.093 0.000 1.424 36 D HN 0.375 nan 8.370 nan 0.000 0.569 37 N N -0.816 117.914 118.700 0.050 0.000 2.268 37 N HA 0.015 4.755 4.740 0.000 0.000 0.204 37 N C -0.762 174.874 175.510 0.211 0.000 1.124 37 N CA -0.302 52.813 53.050 0.108 0.000 0.838 37 N CB -0.466 37.899 38.487 -0.203 0.000 0.994 37 N HN 0.497 nan 8.380 nan 0.000 0.489 38 N N 0.747 119.542 118.700 0.158 0.000 2.511 38 N HA 0.169 4.909 4.740 0.000 0.000 0.249 38 N C -0.415 175.193 175.510 0.163 0.000 0.971 38 N CA -0.441 52.705 53.050 0.160 0.000 0.938 38 N CB 0.704 39.262 38.487 0.119 0.000 1.131 38 N HN -0.079 nan 8.380 nan 0.000 0.505 39 L N 3.461 124.796 121.223 0.187 0.000 2.592 39 L HA 0.225 4.565 4.340 0.000 0.000 0.227 39 L C -0.023 177.002 176.870 0.259 0.000 1.127 39 L CA 0.286 55.231 54.840 0.175 0.000 0.884 39 L CB 0.369 42.525 42.059 0.162 0.000 1.065 39 L HN 0.367 nan 8.230 nan 0.000 0.457 40 V N 0.404 120.444 119.914 0.210 0.000 2.364 40 V HA 0.270 4.390 4.120 0.000 0.000 0.272 40 V C 0.235 176.415 176.094 0.144 0.000 1.036 40 V CA -0.627 61.784 62.300 0.185 0.000 0.880 40 V CB 0.995 32.896 31.823 0.129 0.000 0.991 40 V HN 0.274 nan 8.190 nan 0.000 0.460 41 Q N 2.328 122.216 119.800 0.146 0.000 2.195 41 Q HA 0.256 4.597 4.340 0.000 0.000 0.250 41 Q C 0.899 176.947 176.000 0.079 0.000 0.988 41 Q CA -0.665 55.202 55.803 0.108 0.000 0.911 41 Q CB 1.263 30.068 28.738 0.111 0.000 1.258 41 Q HN 0.834 nan 8.270 nan 0.000 0.475 42 D N 0.437 120.874 120.400 0.062 0.000 2.123 42 D HA -0.200 4.440 4.640 0.000 0.000 0.196 42 D C 0.408 176.729 176.300 0.035 0.000 0.992 42 D CA 1.451 55.478 54.000 0.044 0.000 0.833 42 D CB -0.128 40.694 40.800 0.038 0.000 0.954 42 D HN 0.355 nan 8.370 nan 0.000 0.455 43 N N -0.196 118.526 118.700 0.038 0.000 2.322 43 N HA 0.037 4.777 4.740 0.000 0.000 0.194 43 N C -0.504 175.019 175.510 0.021 0.000 1.126 43 N CA 0.122 53.188 53.050 0.025 0.000 0.845 43 N CB 0.455 38.958 38.487 0.026 0.000 0.976 43 N HN 0.085 nan 8.380 nan 0.000 0.475 44 T N 1.366 115.941 114.554 0.035 0.000 2.928 44 T HA 0.051 4.401 4.350 0.000 0.000 0.305 44 T C 0.531 175.202 174.700 -0.048 0.000 1.035 44 T CA 0.155 62.264 62.100 0.015 0.000 1.145 44 T CB 0.656 69.567 68.868 0.071 0.000 0.963 44 T HN 0.164 nan 8.240 nan 0.000 0.545 45 Q N 0.975 120.713 119.800 -0.103 0.000 2.260 45 Q HA 0.582 4.922 4.340 0.000 0.000 0.238 45 Q C 0.736 176.633 176.000 -0.172 0.000 0.948 45 Q CA -0.285 55.446 55.803 -0.119 0.000 0.895 45 Q CB 1.366 30.032 28.738 -0.120 0.000 1.218 45 Q HN 1.026 nan 8.270 nan 0.000 0.470 46 G N 0.688 109.407 108.800 -0.136 0.000 2.541 46 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 46 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 46 G C -1.346 173.487 174.900 -0.112 0.000 1.286 46 G CA -0.783 44.226 45.100 -0.150 0.000 0.894 46 G HN 0.690 nan 8.290 nan 0.000 0.575 47 Q N -0.185 119.548 119.800 -0.111 0.000 2.279 47 Q HA 0.723 5.063 4.340 0.000 0.000 0.256 47 Q C 0.219 176.184 176.000 -0.058 0.000 0.937 47 Q CA -0.609 55.150 55.803 -0.075 0.000 0.933 47 Q CB 1.094 29.791 28.738 -0.068 0.000 1.189 47 Q HN 0.513 nan 8.270 nan 0.000 0.417 48 R N 2.761 123.245 120.500 -0.026 0.000 2.489 48 R HA 0.393 4.733 4.340 0.000 0.000 0.287 48 R C -0.236 176.083 176.300 0.032 0.000 1.053 48 R CA 0.269 56.374 56.100 0.009 0.000 1.036 48 R CB 0.235 30.546 30.300 0.018 0.000 0.966 48 R HN 0.784 nan 8.270 nan 0.000 0.432 49 I N -2.029 118.585 120.570 0.073 0.000 2.994 49 I HA 0.605 4.775 4.170 0.000 0.000 0.306 49 I C -0.825 175.391 176.117 0.166 0.000 1.195 49 I CA -1.297 60.081 61.300 0.131 0.000 1.001 49 I CB 2.510 40.641 38.000 0.217 0.000 1.244 49 I HN 0.388 nan 8.210 nan 0.000 0.437 50 R N 3.113 123.723 120.500 0.183 0.000 2.494 50 R HA 0.701 5.042 4.340 0.000 0.000 0.305 50 R C -1.969 174.492 176.300 0.268 0.000 0.959 50 R CA -0.758 55.458 56.100 0.192 0.000 0.864 50 R CB 1.955 32.323 30.300 0.113 0.000 1.159 50 R HN 0.767 nan 8.270 nan 0.000 0.446 51 L N 4.382 125.802 121.223 0.329 0.000 2.313 51 L HA 0.469 4.809 4.340 0.000 0.000 0.283 51 L C -1.098 175.926 176.870 0.256 0.000 1.013 51 L CA 0.101 55.174 54.840 0.388 0.000 0.816 51 L CB 1.353 43.706 42.059 0.489 0.000 1.236 51 L HN 0.838 nan 8.230 nan 0.000 0.419 52 E N 3.417 123.630 120.200 0.022 0.000 2.433 52 E HA 0.923 5.273 4.350 0.000 0.000 0.278 52 E C -0.835 175.364 176.600 -0.668 0.000 0.976 52 E CA -0.854 55.296 56.400 -0.416 0.000 0.793 52 E CB 1.983 31.609 29.700 -0.123 0.000 1.311 52 E HN 0.792 nan 8.360 nan 0.000 0.460 53 G N 0.284 108.361 108.800 -1.204 0.000 2.325 53 G HA2 0.331 4.291 3.960 0.000 0.000 0.295 53 G HA3 0.331 4.291 3.960 0.000 0.000 0.295 53 G C -1.718 172.500 174.900 -1.136 0.000 1.274 53 G CA -0.740 43.854 45.100 -0.843 0.000 0.857 53 G HN 0.493 nan 8.290 nan 0.000 0.499 54 Q N -1.481 117.961 119.800 -0.597 0.000 2.484 54 Q HA 0.681 5.021 4.340 0.000 0.000 0.285 54 Q C -1.290 174.533 176.000 -0.295 0.000 1.097 54 Q CA -0.988 54.477 55.803 -0.563 0.000 0.802 54 Q CB 3.276 31.375 28.738 -1.066 0.000 1.444 54 Q HN 0.424 nan 8.270 nan 0.000 0.429 55 V N 1.717 121.423 119.914 -0.346 0.000 2.448 55 V HA 0.509 4.629 4.120 0.000 0.000 0.295 55 V C -1.098 174.694 176.094 -0.505 0.000 1.025 55 V CA -0.556 61.592 62.300 -0.253 0.000 0.859 55 V CB 0.681 32.465 31.823 -0.065 0.000 0.988 55 V HN 0.538 nan 8.190 nan 0.000 0.431 56 F N 2.964 122.924 119.950 0.017 0.000 2.480 56 F HA 0.564 5.091 4.527 -0.000 0.000 0.329 56 F C 0.527 176.331 175.800 0.005 0.000 1.091 56 F CA -0.852 57.148 58.000 -0.000 0.000 0.972 56 F CB 1.471 40.459 39.000 -0.020 0.000 1.150 56 F HN 0.666 nan 8.300 nan 0.000 0.467 57 D N 0.620 121.127 120.400 0.179 0.000 2.478 57 D HA 0.225 4.865 4.640 0.000 0.000 0.269 57 D C 1.357 177.712 176.300 0.092 0.000 1.232 57 D CA -0.604 53.453 54.000 0.095 0.000 1.059 57 D CB 0.243 41.073 40.800 0.051 0.000 1.104 57 D HN 0.591 nan 8.370 nan 0.000 0.566 58 G N -1.198 107.630 108.800 0.045 0.000 2.625 58 G HA2 -0.057 3.903 3.960 0.000 0.000 0.214 58 G HA3 -0.057 3.903 3.960 0.000 0.000 0.214 58 G C 1.177 176.088 174.900 0.018 0.000 1.132 58 G CA 0.139 45.255 45.100 0.027 0.000 0.782 58 G HN 0.402 nan 8.290 nan 0.000 0.538 59 L N -0.291 120.949 121.223 0.029 0.000 2.667 59 L HA 0.295 4.635 4.340 0.000 0.000 0.232 59 L C 1.812 178.695 176.870 0.021 0.000 1.138 59 L CA 0.357 55.208 54.840 0.017 0.000 0.921 59 L CB 0.329 42.400 42.059 0.019 0.000 1.180 59 L HN 0.303 nan 8.230 nan 0.000 0.487 60 G N 0.558 109.386 108.800 0.046 0.000 2.143 60 G HA2 -0.247 3.713 3.960 0.000 0.000 0.249 60 G HA3 -0.247 3.713 3.960 0.000 0.000 0.249 60 G C -0.216 174.790 174.900 0.176 0.000 0.981 60 G CA -0.262 44.852 45.100 0.024 0.000 0.665 60 G HN 0.117 nan 8.290 nan 0.000 0.528 61 L N 2.130 123.477 121.223 0.206 0.000 2.325 61 L HA 0.570 4.910 4.340 0.000 0.000 0.279 61 L C -1.477 175.537 176.870 0.240 0.000 1.054 61 L CA -2.295 52.676 54.840 0.218 0.000 0.804 61 L CB 1.013 43.138 42.059 0.110 0.000 1.200 61 L HN -0.062 nan 8.230 nan 0.000 0.436 62 P HA 0.141 nan 4.420 nan 0.000 0.275 62 P C -0.914 176.357 177.300 -0.048 0.000 1.228 62 P CA -0.514 62.507 63.100 -0.132 0.000 0.786 62 P CB 0.804 32.368 31.700 -0.226 0.000 0.927 63 L N 4.219 125.399 121.223 -0.070 0.000 2.319 63 L HA 0.263 4.603 4.340 0.000 0.000 0.280 63 L C 1.797 178.700 176.870 0.055 0.000 1.099 63 L CA 0.578 55.424 54.840 0.010 0.000 0.828 63 L CB 0.093 42.158 42.059 0.010 0.000 1.150 63 L HN 0.304 nan 8.230 nan 0.000 0.442 64 R N 1.164 121.726 120.500 0.104 0.000 2.393 64 R HA 0.088 4.428 4.340 0.000 0.000 0.244 64 R C -0.163 176.319 176.300 0.304 0.000 0.920 64 R CA 0.212 56.424 56.100 0.187 0.000 1.076 64 R CB 0.237 30.637 30.300 0.165 0.000 1.119 64 R HN 0.725 nan 8.270 nan 0.000 0.524 65 D N -0.961 119.586 120.400 0.245 0.000 2.535 65 D HA 0.016 4.656 4.640 0.000 0.000 0.229 65 D C 0.128 176.600 176.300 0.287 0.000 1.238 65 D CA -0.302 53.909 54.000 0.350 0.000 0.824 65 D CB 0.118 41.034 40.800 0.195 0.000 1.045 65 D HN -0.148 nan 8.370 nan 0.000 0.500 66 V N 0.681 120.726 119.914 0.218 0.000 2.732 66 V HA 0.424 4.544 4.120 0.000 0.000 0.297 66 V C -0.519 175.659 176.094 0.140 0.000 1.060 66 V CA -0.732 61.642 62.300 0.123 0.000 1.038 66 V CB 1.489 33.337 31.823 0.042 0.000 1.003 66 V HN 0.277 nan 8.190 nan 0.000 0.481 67 L N 6.967 128.247 121.223 0.095 0.000 2.341 67 L HA 0.648 4.988 4.340 0.000 0.000 0.278 67 L C -0.929 175.986 176.870 0.075 0.000 1.005 67 L CA -0.292 54.616 54.840 0.113 0.000 0.818 67 L CB 1.451 43.588 42.059 0.131 0.000 1.259 67 L HN 0.521 nan 8.230 nan 0.000 0.418 68 I N 3.741 124.321 120.570 0.018 0.000 2.569 68 I HA 0.512 4.682 4.170 0.000 0.000 0.296 68 I C -0.442 175.751 176.117 0.126 0.000 1.028 68 I CA -0.519 60.756 61.300 -0.041 0.000 1.082 68 I CB 1.909 39.755 38.000 -0.258 0.000 1.264 68 I HN 0.682 nan 8.210 nan 0.000 0.429 69 E N 5.253 125.481 120.200 0.046 0.000 2.343 69 E HA 0.725 5.075 4.350 0.000 0.000 0.270 69 E C -1.016 175.472 176.600 -0.187 0.000 0.895 69 E CA -0.763 55.606 56.400 -0.050 0.000 0.767 69 E CB 3.508 33.252 29.700 0.074 0.000 1.248 69 E HN 0.559 nan 8.360 nan 0.000 0.440 70 I N -2.144 118.170 120.570 -0.426 0.000 2.892 70 I HA 0.669 4.839 4.170 0.000 0.000 0.306 70 I C -1.233 174.892 176.117 0.013 0.000 1.078 70 I CA -0.907 60.209 61.300 -0.306 0.000 1.032 70 I CB 2.522 40.131 38.000 -0.652 0.000 1.229 70 I HN 0.604 nan 8.210 nan 0.000 0.435 71 W N 5.530 126.807 121.300 -0.039 0.000 3.042 71 W HA 0.558 5.218 4.660 0.000 0.000 0.337 71 W C -2.068 174.543 176.519 0.152 0.000 1.086 71 W CA -0.421 56.996 57.345 0.120 0.000 1.236 71 W CB 2.113 31.671 29.460 0.162 0.000 1.381 71 W HN 0.923 nan 8.180 nan 0.000 0.472 72 Q N 3.604 123.137 119.800 -0.444 0.000 2.630 72 Q HA 0.771 5.111 4.340 0.000 0.000 0.295 72 Q C -1.591 174.070 176.000 -0.566 0.000 0.944 72 Q CA -1.013 54.566 55.803 -0.374 0.000 0.766 72 Q CB 1.817 30.448 28.738 -0.178 0.000 1.471 72 Q HN 0.410 nan 8.270 nan 0.000 0.416 73 A N 0.789 123.138 122.820 -0.784 0.000 2.252 73 A HA 0.553 4.874 4.320 0.000 0.000 0.305 73 A C -0.383 176.993 177.584 -0.346 0.000 1.097 73 A CA 0.046 51.539 52.037 -0.907 0.000 0.849 73 A CB 0.246 18.508 19.000 -1.230 0.000 1.142 73 A HN 0.872 nan 8.150 nan 0.000 0.499 74 D N -0.865 119.346 120.400 -0.315 0.000 2.376 74 D HA 0.082 4.722 4.640 0.000 0.000 0.268 74 D C 1.059 177.094 176.300 -0.442 0.000 1.252 74 D CA 0.523 54.216 54.000 -0.512 0.000 1.041 74 D CB -0.489 40.101 40.800 -0.350 0.000 1.109 74 D HN 0.305 nan 8.370 nan 0.000 0.552 75 T N -1.557 112.741 114.554 -0.428 0.000 2.881 75 T HA -0.098 4.252 4.350 0.000 0.000 0.270 75 T C 0.859 175.423 174.700 -0.226 0.000 1.068 75 T CA 0.978 62.895 62.100 -0.306 0.000 1.131 75 T CB -0.484 68.228 68.868 -0.260 0.000 0.871 75 T HN 0.319 nan 8.240 nan 0.000 0.479 76 N N 0.415 118.992 118.700 -0.205 0.000 2.268 76 N HA 0.204 4.944 4.740 0.000 0.000 0.204 76 N C 1.115 176.528 175.510 -0.163 0.000 1.124 76 N CA 0.672 53.630 53.050 -0.153 0.000 0.838 76 N CB 0.522 38.940 38.487 -0.114 0.000 0.994 76 N HN 0.509 nan 8.380 nan 0.000 0.489 77 G N 0.313 108.974 108.800 -0.232 0.000 2.182 77 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 77 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 77 G C -0.342 174.388 174.900 -0.283 0.000 1.042 77 G CA 0.083 45.020 45.100 -0.270 0.000 0.775 77 G HN 0.185 nan 8.290 nan 0.000 0.501 78 V N 0.166 119.914 119.914 -0.276 0.000 2.495 78 V HA 0.563 4.683 4.120 0.000 0.000 0.298 78 V C 0.079 176.035 176.094 -0.229 0.000 1.031 78 V CA -1.292 60.902 62.300 -0.176 0.000 0.871 78 V CB 1.480 33.262 31.823 -0.069 0.000 0.988 78 V HN 0.257 nan 8.190 nan 0.000 0.432 79 Y N 5.594 125.880 120.300 -0.024 0.000 2.319 79 Y HA 0.318 4.868 4.550 0.000 0.000 0.328 79 Y C -1.587 174.374 175.900 0.102 0.000 1.133 79 Y CA -1.870 56.214 58.100 -0.027 0.000 1.265 79 Y CB 1.288 39.790 38.460 0.069 0.000 1.218 79 Y HN 0.428 nan 8.280 nan 0.000 0.508 80 P HA 0.057 nan 4.420 nan 0.000 0.225 80 P C -0.759 176.764 177.300 0.372 0.000 1.813 80 P CA 0.095 63.366 63.100 0.285 0.000 1.013 80 P CB 0.429 32.274 31.700 0.241 0.000 1.961 81 S N 1.062 116.960 115.700 0.331 0.000 2.548 81 S HA 0.191 4.661 4.470 0.000 0.000 0.276 81 S C 1.057 175.746 174.600 0.148 0.000 1.129 81 S CA -0.515 57.832 58.200 0.246 0.000 0.931 81 S CB 1.491 64.887 63.200 0.325 0.000 1.068 81 S HN 0.128 nan 8.310 nan 0.000 0.480 82 Q N 2.311 122.158 119.800 0.079 0.000 2.368 82 Q HA -0.072 4.269 4.340 0.000 0.000 0.210 82 Q C 1.843 177.874 176.000 0.052 0.000 0.982 82 Q CA 1.405 57.239 55.803 0.052 0.000 0.884 82 Q CB -0.187 28.564 28.738 0.020 0.000 0.933 82 Q HN 0.789 nan 8.270 nan 0.000 0.460 83 A N 0.859 123.713 122.820 0.057 0.000 2.208 83 A HA -0.059 4.261 4.320 0.000 0.000 0.209 83 A C 0.631 178.262 177.584 0.077 0.000 1.161 83 A CA -0.004 52.061 52.037 0.046 0.000 0.782 83 A CB 0.101 19.109 19.000 0.015 0.000 0.816 83 A HN 0.170 nan 8.150 nan 0.000 0.477 84 D N 0.984 121.458 120.400 0.124 0.000 2.383 84 D HA 0.110 4.750 4.640 0.000 0.000 0.252 84 D C 0.634 176.992 176.300 0.096 0.000 1.166 84 D CA 0.946 55.035 54.000 0.149 0.000 0.879 84 D CB 0.967 41.893 40.800 0.211 0.000 1.164 84 D HN 0.219 nan 8.370 nan 0.000 0.462 85 T N 0.599 115.202 114.554 0.081 0.000 3.176 85 T HA 0.089 4.439 4.350 0.000 0.000 0.263 85 T C 1.186 175.915 174.700 0.049 0.000 1.021 85 T CA -0.214 61.919 62.100 0.055 0.000 0.905 85 T CB 0.125 69.019 68.868 0.043 0.000 1.057 85 T HN 0.386 nan 8.240 nan 0.000 0.558 86 Q N 1.352 121.185 119.800 0.056 0.000 2.436 86 Q HA 0.224 4.564 4.340 0.000 0.000 0.209 86 Q C 1.295 177.312 176.000 0.028 0.000 0.965 86 Q CA 0.353 56.180 55.803 0.040 0.000 0.910 86 Q CB -0.170 28.591 28.738 0.037 0.000 0.980 86 Q HN 0.777 nan 8.270 nan 0.000 0.491 87 G N 2.682 111.500 108.800 0.030 0.000 2.368 87 G HA2 -0.220 3.740 3.960 0.000 0.000 0.290 87 G HA3 -0.220 3.740 3.960 0.000 0.000 0.290 87 G C -0.346 174.564 174.900 0.017 0.000 1.098 87 G CA -0.199 44.914 45.100 0.022 0.000 1.073 87 G HN 0.344 nan 8.290 nan 0.000 0.511 88 N N -0.422 118.350 118.700 0.119 0.000 2.892 88 N HA -0.081 4.659 4.740 0.000 0.000 0.292 88 N C -0.238 175.426 175.510 0.256 0.000 1.433 88 N CA 1.410 54.542 53.050 0.138 0.000 1.088 88 N CB -0.439 38.106 38.487 0.096 0.000 1.389 88 N HN 0.559 nan 8.380 nan 0.000 0.586 89 F N 0.225 120.199 119.950 0.040 0.000 2.689 89 F HA 0.163 4.690 4.527 0.000 0.000 0.332 89 F C 0.247 176.103 175.800 0.093 0.000 1.209 89 F CA -1.003 57.027 58.000 0.050 0.000 1.028 89 F CB 0.774 39.780 39.000 0.009 0.000 1.291 89 F HN -0.150 nan 8.300 nan 0.000 0.500 90 L N 5.257 126.273 121.223 -0.343 0.000 2.270 90 L HA 0.332 4.672 4.340 0.000 0.000 0.210 90 L C 1.696 178.412 176.870 -0.257 0.000 1.104 90 L CA 2.157 56.893 54.840 -0.173 0.000 0.804 90 L CB -0.643 41.416 42.059 0.000 0.000 0.937 90 L HN 1.028 nan 8.230 nan 0.000 0.450 91 G N -1.852 106.323 108.800 -1.042 0.000 2.184 91 G HA2 -0.361 3.599 3.960 0.000 0.000 0.264 91 G HA3 -0.361 3.599 3.960 0.000 0.000 0.264 91 G C 0.039 174.967 174.900 0.047 0.000 0.975 91 G CA 0.479 45.143 45.100 -0.727 0.000 0.642 91 G HN 0.457 nan 8.290 nan 0.000 0.536 92 W N 0.147 121.434 121.300 -0.021 0.000 3.032 92 W HA 0.619 5.279 4.660 -0.000 0.000 0.335 92 W C 0.086 176.650 176.519 0.076 0.000 1.154 92 W CA -0.087 57.346 57.345 0.148 0.000 1.204 92 W CB 1.614 31.217 29.460 0.239 0.000 1.416 92 W HN 0.693 nan 8.180 nan 0.000 0.521 93 G N 3.155 111.524 108.800 -0.718 0.000 2.692 93 G HA2 0.640 4.600 3.960 0.000 0.000 0.291 93 G HA3 0.640 4.600 3.960 0.000 0.000 0.291 93 G C -2.326 172.014 174.900 -0.932 0.000 1.423 93 G CA -1.198 43.500 45.100 -0.669 0.000 0.843 93 G HN 0.635 nan 8.290 nan 0.000 0.486 94 R N -0.615 119.615 120.500 -0.450 0.000 2.673 94 R HA 0.762 5.102 4.340 0.000 0.000 0.281 94 R C -1.486 174.794 176.300 -0.033 0.000 0.991 94 R CA -0.442 55.546 56.100 -0.187 0.000 0.896 94 R CB 2.442 32.609 30.300 -0.222 0.000 1.201 94 R HN 0.695 nan 8.270 nan 0.000 0.457 95 T N 0.894 115.408 114.554 -0.066 0.000 2.821 95 T HA 0.667 5.017 4.350 0.000 0.000 0.306 95 T C -1.223 173.447 174.700 -0.050 0.000 1.313 95 T CA -0.389 61.597 62.100 -0.189 0.000 1.012 95 T CB 1.634 70.144 68.868 -0.597 0.000 1.298 95 T HN 0.748 nan 8.240 nan 0.000 0.502 96 G N 0.556 109.348 108.800 -0.013 0.000 2.498 96 G HA2 0.722 4.682 3.960 0.000 0.000 0.312 96 G HA3 0.722 4.682 3.960 0.000 0.000 0.312 96 G C -0.482 174.456 174.900 0.064 0.000 1.230 96 G CA -0.277 44.876 45.100 0.088 0.000 0.968 96 G HN 0.965 nan 8.290 nan 0.000 0.481 97 A N 0.543 123.446 122.820 0.139 0.000 2.386 97 A HA 0.456 4.776 4.320 0.000 0.000 0.248 97 A C 0.492 178.100 177.584 0.040 0.000 1.082 97 A CA -0.373 51.760 52.037 0.160 0.000 0.789 97 A CB 0.342 19.460 19.000 0.197 0.000 1.025 97 A HN 0.688 nan 8.150 nan 0.000 0.490 98 D N 1.219 121.651 120.400 0.053 0.000 2.417 98 D HA 0.025 4.665 4.640 0.000 0.000 0.250 98 D C 0.575 176.935 176.300 0.100 0.000 1.166 98 D CA 0.117 54.108 54.000 -0.014 0.000 0.881 98 D CB 0.212 41.044 40.800 0.055 0.000 1.164 98 D HN 0.520 nan 8.370 nan 0.000 0.467 99 F N 2.338 122.289 119.950 0.002 0.000 2.202 99 F HA -0.152 4.375 4.527 0.000 0.000 0.301 99 F C 2.392 178.208 175.800 0.026 0.000 1.082 99 F CA 0.685 58.687 58.000 0.004 0.000 1.313 99 F CB 0.182 39.170 39.000 -0.020 0.000 1.024 99 F HN 0.534 nan 8.300 nan 0.000 0.495 100 G N -0.492 108.437 108.800 0.215 0.000 2.417 100 G HA2 -0.176 3.784 3.960 0.000 0.000 0.212 100 G HA3 -0.176 3.784 3.960 0.000 0.000 0.212 100 G C 1.642 176.621 174.900 0.132 0.000 1.187 100 G CA 1.077 46.264 45.100 0.145 0.000 0.804 100 G HN 0.352 nan 8.290 nan 0.000 0.534 101 T N -3.061 111.579 114.554 0.144 0.000 3.031 101 T HA 0.359 4.709 4.350 0.000 0.000 0.254 101 T C 1.985 176.771 174.700 0.142 0.000 1.060 101 T CA 1.182 63.388 62.100 0.176 0.000 1.135 101 T CB 0.087 69.111 68.868 0.260 0.000 0.896 101 T HN 1.442 nan 8.240 nan 0.000 0.472 102 G N 0.644 109.515 108.800 0.119 0.000 2.175 102 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 102 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 102 G C -0.104 174.767 174.900 -0.047 0.000 0.982 102 G CA -0.188 44.928 45.100 0.027 0.000 0.641 102 G HN 0.538 nan 8.290 nan 0.000 0.527 103 F N 1.654 121.594 119.950 -0.016 0.000 2.429 103 F HA 0.598 5.125 4.527 0.000 0.000 0.348 103 F C 1.251 177.034 175.800 -0.027 0.000 1.109 103 F CA -0.143 57.797 58.000 -0.101 0.000 1.232 103 F CB 0.503 39.425 39.000 -0.129 0.000 1.157 103 F HN 0.303 nan 8.300 nan 0.000 0.564 104 W N 1.740 123.098 121.300 0.096 0.000 2.820 104 W HA 0.772 5.432 4.660 0.000 0.000 0.350 104 W C -1.336 175.201 176.519 0.030 0.000 1.116 104 W CA -1.332 56.012 57.345 -0.001 0.000 1.146 104 W CB 0.964 30.391 29.460 -0.055 0.000 1.433 104 W HN 0.566 nan 8.180 nan 0.000 0.561 105 S N 0.339 116.135 115.700 0.160 0.000 2.565 105 S HA 0.821 5.291 4.470 0.000 0.000 0.269 105 S C -1.817 172.718 174.600 -0.108 0.000 1.153 105 S CA -0.735 57.519 58.200 0.090 0.000 0.835 105 S CB 2.220 65.431 63.200 0.019 0.000 1.122 105 S HN 0.414 nan 8.310 nan 0.000 0.462 106 F N 0.629 120.740 119.950 0.269 0.000 2.599 106 F HA 0.561 5.088 4.527 -0.000 0.000 0.311 106 F C -0.248 175.643 175.800 0.152 0.000 1.076 106 F CA -0.788 57.328 58.000 0.194 0.000 0.937 106 F CB 2.209 41.330 39.000 0.202 0.000 1.282 106 F HN 0.540 nan 8.300 nan 0.000 0.460 107 N N 1.333 120.224 118.700 0.318 0.000 2.444 107 N HA 0.486 5.226 4.740 0.000 0.000 0.262 107 N C -0.456 175.195 175.510 0.234 0.000 0.974 107 N CA -0.042 53.140 53.050 0.220 0.000 0.933 107 N CB 2.039 40.618 38.487 0.153 0.000 1.137 107 N HN 0.735 nan 8.380 nan 0.000 0.498 108 T N 0.790 115.468 114.554 0.207 0.000 2.606 108 T HA 0.611 4.961 4.350 0.000 0.000 0.289 108 T C -1.444 173.331 174.700 0.125 0.000 1.113 108 T CA -0.278 61.943 62.100 0.202 0.000 1.106 108 T CB 0.690 69.675 68.868 0.194 0.000 1.611 108 T HN 0.179 nan 8.240 nan 0.000 0.471 109 I N 1.477 122.091 120.570 0.074 0.000 2.740 109 I HA 0.519 4.689 4.170 0.000 0.000 0.303 109 I C -0.320 175.723 176.117 -0.124 0.000 1.044 109 I CA -0.756 60.502 61.300 -0.069 0.000 1.064 109 I CB 1.977 39.845 38.000 -0.221 0.000 1.249 109 I HN 0.515 nan 8.210 nan 0.000 0.433 110 K N 6.984 127.267 120.400 -0.195 0.000 2.349 110 K HA 0.309 4.630 4.320 0.000 0.000 0.288 110 K C -2.331 174.079 176.600 -0.317 0.000 1.058 110 K CA -1.369 54.710 56.287 -0.346 0.000 0.953 110 K CB 0.553 32.798 32.500 -0.425 0.000 0.997 110 K HN 0.264 nan 8.250 nan 0.000 0.477 111 P HA 0.070 nan 4.420 nan 0.000 0.275 111 P C -0.147 177.001 177.300 -0.254 0.000 1.228 111 P CA -0.334 62.600 63.100 -0.278 0.000 0.786 111 P CB 1.020 32.557 31.700 -0.271 0.000 0.927 112 G N 1.053 109.698 108.800 -0.258 0.000 2.562 112 G HA2 0.461 4.421 3.960 0.000 0.000 0.275 112 G HA3 0.461 4.421 3.960 0.000 0.000 0.275 112 G C -0.277 174.518 174.900 -0.174 0.000 1.196 112 G CA -0.438 44.546 45.100 -0.193 0.000 0.908 112 G HN 0.675 nan 8.290 nan 0.000 0.524 113 A N -0.549 122.210 122.820 -0.101 0.000 2.462 113 A HA 0.520 4.840 4.320 0.000 0.000 0.243 113 A C 0.019 177.562 177.584 -0.067 0.000 1.076 113 A CA -0.114 51.894 52.037 -0.050 0.000 0.773 113 A CB 0.568 19.568 19.000 0.001 0.000 1.010 113 A HN 0.776 nan 8.150 nan 0.000 0.493 114 V N 4.215 124.115 119.914 -0.024 0.000 2.628 114 V HA 0.376 4.496 4.120 0.000 0.000 0.306 114 V C -2.266 173.870 176.094 0.070 0.000 1.045 114 V CA -1.689 60.610 62.300 -0.002 0.000 0.905 114 V CB 1.792 33.624 31.823 0.015 0.000 0.997 114 V HN 0.793 nan 8.190 nan 0.000 0.436 115 P HA 0.215 nan 4.420 nan 0.000 0.266 115 P C 0.115 177.465 177.300 0.082 0.000 1.195 115 P CA 0.416 63.553 63.100 0.062 0.000 0.768 115 P CB 0.544 32.275 31.700 0.052 0.000 0.838 116 G N 2.202 111.040 108.800 0.063 0.000 2.613 116 G HA2 0.441 4.401 3.960 0.000 0.000 0.303 116 G HA3 0.441 4.401 3.960 0.000 0.000 0.303 116 G C -0.554 174.367 174.900 0.036 0.000 1.312 116 G CA -0.872 44.260 45.100 0.053 0.000 1.036 116 G HN 0.335 nan 8.290 nan 0.000 0.513 117 R N -0.193 120.320 120.500 0.022 0.000 2.641 117 R HA 0.272 4.612 4.340 0.000 0.000 0.269 117 R C -0.015 176.292 176.300 0.012 0.000 1.074 117 R CA -0.094 56.015 56.100 0.015 0.000 1.133 117 R CB 0.331 30.634 30.300 0.005 0.000 1.029 117 R HN 0.597 nan 8.270 nan 0.000 0.488 118 K N 0.899 121.306 120.400 0.011 0.000 3.278 118 K HA -0.264 4.056 4.320 0.000 0.000 0.270 118 K C 0.638 177.244 176.600 0.010 0.000 0.955 118 K CA 0.501 56.793 56.287 0.009 0.000 0.723 118 K CB -1.784 30.719 32.500 0.005 0.000 1.382 118 K HN 1.161 nan 8.250 nan 0.000 0.461 119 G N -0.618 108.190 108.800 0.014 0.000 2.189 119 G HA2 -0.419 3.542 3.960 0.000 0.000 0.267 119 G HA3 -0.419 3.542 3.960 0.000 0.000 0.267 119 G C 0.307 175.216 174.900 0.016 0.000 0.975 119 G CA 0.672 45.781 45.100 0.014 0.000 0.644 119 G HN 0.958 nan 8.290 nan 0.000 0.537 120 S N -0.715 114.996 115.700 0.017 0.000 2.634 120 S HA 0.687 5.157 4.470 0.000 0.000 0.261 120 S C 0.064 174.683 174.600 0.030 0.000 1.271 120 S CA 0.646 58.858 58.200 0.020 0.000 0.985 120 S CB 1.772 64.982 63.200 0.017 0.000 0.968 120 S HN 0.670 nan 8.310 nan 0.000 0.568 121 T N 1.695 116.271 114.554 0.036 0.000 2.848 121 T HA 0.405 4.755 4.350 0.000 0.000 0.285 121 T C -0.747 173.995 174.700 0.071 0.000 0.995 121 T CA -0.614 61.515 62.100 0.048 0.000 0.970 121 T CB 1.388 70.279 68.868 0.038 0.000 0.976 121 T HN 0.648 nan 8.240 nan 0.000 0.441 122 Q N 1.295 121.158 119.800 0.105 0.000 2.230 122 Q HA 0.676 5.016 4.340 0.000 0.000 0.248 122 Q C 0.034 176.157 176.000 0.204 0.000 0.915 122 Q CA -0.866 55.032 55.803 0.158 0.000 0.900 122 Q CB 1.438 30.311 28.738 0.224 0.000 1.229 122 Q HN 0.805 nan 8.270 nan 0.000 0.439 123 A N 3.034 126.015 122.820 0.267 0.000 2.366 123 A HA 0.354 4.674 4.320 0.000 0.000 0.249 123 A C -2.211 175.591 177.584 0.364 0.000 1.084 123 A CA -1.219 50.992 52.037 0.290 0.000 0.794 123 A CB -0.383 18.815 19.000 0.329 0.000 1.034 123 A HN 0.428 nan 8.150 nan 0.000 0.491 124 P HA 0.117 nan 4.420 nan 0.000 0.262 124 P C -0.622 176.769 177.300 0.152 0.000 1.182 124 P CA 1.108 64.299 63.100 0.153 0.000 0.761 124 P CB 0.178 31.989 31.700 0.184 0.000 0.795 125 H N 1.332 120.333 119.070 -0.115 0.000 3.037 125 H HA 0.495 5.051 4.556 0.000 0.000 0.336 125 H C -1.521 173.642 175.328 -0.274 0.000 1.323 125 H CA -0.929 54.834 56.048 -0.474 0.000 1.159 125 H CB 0.525 29.726 29.762 -0.935 0.000 1.882 125 H HN 0.157 nan 8.280 nan 0.000 0.535 126 I N 1.625 122.037 120.570 -0.264 0.000 2.433 126 I HA 0.232 4.402 4.170 0.000 0.000 0.292 126 I C 0.014 176.089 176.117 -0.070 0.000 1.001 126 I CA -0.608 60.592 61.300 -0.168 0.000 1.119 126 I CB 2.023 39.927 38.000 -0.159 0.000 1.289 126 I HN 0.449 nan 8.210 nan 0.000 0.438 127 S N 6.633 122.367 115.700 0.056 0.000 2.525 127 S HA 0.607 5.077 4.470 0.000 0.000 0.278 127 S C -0.523 174.140 174.600 0.105 0.000 1.234 127 S CA -0.470 57.818 58.200 0.147 0.000 1.058 127 S CB 1.116 64.476 63.200 0.267 0.000 0.983 127 S HN 0.406 nan 8.310 nan 0.000 0.495 128 L N 4.154 125.440 121.223 0.106 0.000 2.401 128 L HA 0.744 5.084 4.340 0.000 0.000 0.266 128 L C -1.351 175.549 176.870 0.050 0.000 0.991 128 L CA -0.716 54.145 54.840 0.034 0.000 0.818 128 L CB 1.488 43.546 42.059 -0.002 0.000 1.321 128 L HN 0.699 nan 8.230 nan 0.000 0.413 129 I N 3.879 124.397 120.570 -0.086 0.000 2.647 129 I HA 0.518 4.688 4.170 0.000 0.000 0.295 129 I C -1.459 174.395 176.117 -0.438 0.000 1.078 129 I CA -0.620 60.490 61.300 -0.317 0.000 1.048 129 I CB 2.153 39.893 38.000 -0.433 0.000 1.239 129 I HN 0.558 nan 8.210 nan 0.000 0.421 130 I N 6.934 127.165 120.570 -0.564 0.000 2.465 130 I HA 0.449 4.620 4.170 0.000 0.000 0.291 130 I C -1.199 174.571 176.117 -0.578 0.000 1.014 130 I CA -0.148 60.884 61.300 -0.447 0.000 1.093 130 I CB 1.723 39.557 38.000 -0.276 0.000 1.267 130 I HN 0.301 nan 8.210 nan 0.000 0.431 131 F N 4.453 124.340 119.950 -0.104 0.000 2.551 131 F HA 0.899 5.426 4.527 -0.000 0.000 0.316 131 F C 0.194 175.948 175.800 -0.076 0.000 1.089 131 F CA -0.641 57.303 58.000 -0.093 0.000 0.915 131 F CB 2.139 41.097 39.000 -0.070 0.000 1.186 131 F HN 0.527 nan 8.300 nan 0.000 0.456 132 A N 0.776 123.674 122.820 0.130 0.000 2.544 132 A HA 0.468 4.788 4.320 0.000 0.000 0.291 132 A C -1.787 175.848 177.584 0.084 0.000 1.055 132 A CA -0.818 51.265 52.037 0.076 0.000 0.651 132 A CB 0.584 19.612 19.000 0.047 0.000 1.296 132 A HN 0.800 nan 8.150 nan 0.000 0.431 133 H N 0.059 119.097 119.070 -0.053 0.000 3.001 133 H HA 0.379 4.935 4.556 -0.000 0.000 0.334 133 H C 1.494 176.788 175.328 -0.056 0.000 1.034 133 H CA 1.990 57.992 56.048 -0.077 0.000 1.420 133 H CB 0.534 30.234 29.762 -0.102 0.000 1.405 133 H HN 2.261 nan 8.280 nan 0.000 0.593 134 G N 3.847 112.554 108.800 -0.155 0.000 2.225 134 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 134 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 134 G C 0.268 175.105 174.900 -0.104 0.000 0.988 134 G CA 0.238 45.217 45.100 -0.201 0.000 0.625 134 G HN 0.642 nan 8.290 nan 0.000 0.527 135 I N 1.684 122.219 120.570 -0.059 0.000 2.328 135 I HA 0.284 4.454 4.170 0.000 0.000 0.287 135 I C 0.793 176.895 176.117 -0.026 0.000 1.012 135 I CA -0.903 60.358 61.300 -0.064 0.000 1.195 135 I CB 1.341 39.298 38.000 -0.072 0.000 1.350 135 I HN -0.058 nan 8.210 nan 0.000 0.464 136 N N 6.164 124.841 118.700 -0.038 0.000 2.300 136 N HA 0.178 4.918 4.740 0.000 0.000 0.179 136 N C 0.142 175.657 175.510 0.009 0.000 1.016 136 N CA 1.085 54.127 53.050 -0.013 0.000 0.876 136 N CB 0.466 38.940 38.487 -0.022 0.000 0.979 136 N HN 0.463 nan 8.380 nan 0.000 0.432 137 I N -0.238 120.327 120.570 -0.008 0.000 2.569 137 I HA 0.290 4.460 4.170 0.000 0.000 0.290 137 I C 0.412 176.500 176.117 -0.049 0.000 1.088 137 I CA -1.236 60.072 61.300 0.013 0.000 1.047 137 I CB 2.146 40.145 38.000 -0.001 0.000 1.237 137 I HN -0.148 nan 8.210 nan 0.000 0.421 138 G N 6.263 115.061 108.800 -0.005 0.000 2.224 138 G HA2 0.210 4.170 3.960 0.000 0.000 0.239 138 G HA3 0.210 4.170 3.960 0.000 0.000 0.239 138 G C -0.350 174.245 174.900 -0.508 0.000 1.240 138 G CA -0.193 44.664 45.100 -0.406 0.000 0.896 138 G HN 0.489 nan 8.290 nan 0.000 0.496 139 L N 3.616 124.499 121.223 -0.567 0.000 2.264 139 L HA 0.273 4.613 4.340 0.000 0.000 0.289 139 L C 0.197 176.877 176.870 -0.317 0.000 1.044 139 L CA -0.774 53.764 54.840 -0.503 0.000 0.807 139 L CB 0.840 42.386 42.059 -0.855 0.000 1.192 139 L HN 0.514 nan 8.230 nan 0.000 0.425 140 H N 1.835 120.939 119.070 0.057 0.000 2.473 140 H HA 0.462 5.018 4.556 -0.000 0.000 0.327 140 H C -0.181 175.382 175.328 0.391 0.000 1.105 140 H CA -0.051 56.110 56.048 0.188 0.000 1.280 140 H CB 2.219 32.107 29.762 0.210 0.000 1.450 140 H HN 0.509 nan 8.280 nan 0.000 0.492 141 T N 2.112 116.951 114.554 0.475 0.000 2.671 141 T HA 0.517 4.867 4.350 0.000 0.000 0.300 141 T C -1.004 173.924 174.700 0.381 0.000 1.238 141 T CA -0.775 61.573 62.100 0.413 0.000 1.020 141 T CB 1.766 70.794 68.868 0.267 0.000 1.503 141 T HN 0.633 nan 8.240 nan 0.000 0.497 142 R N 0.416 121.115 120.500 0.332 0.000 2.771 142 R HA 0.733 5.073 4.340 0.000 0.000 0.274 142 R C -1.588 174.613 176.300 -0.166 0.000 0.987 142 R CA -0.857 55.295 56.100 0.087 0.000 0.908 142 R CB 2.418 32.775 30.300 0.095 0.000 1.213 142 R HN 0.391 nan 8.270 nan 0.000 0.468 143 V N 2.952 122.565 119.914 -0.503 0.000 2.409 143 V HA 0.406 4.526 4.120 0.000 0.000 0.291 143 V C -0.976 174.577 176.094 -0.903 0.000 1.020 143 V CA -0.704 61.081 62.300 -0.858 0.000 0.848 143 V CB 0.908 32.144 31.823 -0.979 0.000 0.990 143 V HN 0.591 nan 8.190 nan 0.000 0.430 144 Y N 3.455 123.374 120.300 -0.634 0.000 2.596 144 Y HA 0.715 5.265 4.550 -0.000 0.000 0.326 144 Y C -0.261 175.094 175.900 -0.907 0.000 1.167 144 Y CA -0.900 56.827 58.100 -0.622 0.000 1.246 144 Y CB 1.493 39.828 38.460 -0.208 0.000 1.347 144 Y HN 0.484 nan 8.280 nan 0.000 0.515 145 F N 0.654 120.644 119.950 0.067 0.000 2.482 145 F HA 0.209 4.736 4.527 0.000 0.000 0.331 145 F C 0.864 176.743 175.800 0.132 0.000 1.115 145 F CA -1.094 56.889 58.000 -0.027 0.000 0.955 145 F CB 1.214 40.082 39.000 -0.220 0.000 1.136 145 F HN 0.559 nan 8.300 nan 0.000 0.452 146 D N 0.595 121.204 120.400 0.350 0.000 2.263 146 D HA -0.202 4.438 4.640 0.000 0.000 0.208 146 D C 0.995 177.436 176.300 0.235 0.000 0.971 146 D CA 1.250 55.404 54.000 0.257 0.000 0.867 146 D CB -0.369 40.569 40.800 0.230 0.000 0.929 146 D HN 0.612 nan 8.370 nan 0.000 0.492 147 D N 0.142 120.722 120.400 0.300 0.000 2.340 147 D HA -0.089 4.551 4.640 0.000 0.000 0.220 147 D C 0.331 176.733 176.300 0.170 0.000 1.039 147 D CA 0.123 54.248 54.000 0.207 0.000 0.866 147 D CB -0.234 40.689 40.800 0.206 0.000 0.913 147 D HN 0.150 nan 8.370 nan 0.000 0.523 148 E N 0.490 120.810 120.200 0.200 0.000 2.598 148 E HA 0.319 4.669 4.350 0.000 0.000 0.233 148 E C 1.110 177.786 176.600 0.127 0.000 1.173 148 E CA -0.340 56.156 56.400 0.161 0.000 1.473 148 E CB 0.901 30.730 29.700 0.216 0.000 1.398 148 E HN 0.266 nan 8.360 nan 0.000 0.431 149 A N 1.271 124.153 122.820 0.102 0.000 1.873 149 A HA -0.277 4.043 4.320 0.000 0.000 0.218 149 A C 1.987 179.602 177.584 0.051 0.000 1.193 149 A CA 1.651 53.731 52.037 0.071 0.000 0.629 149 A CB -0.214 18.822 19.000 0.061 0.000 0.826 149 A HN 0.310 nan 8.150 nan 0.000 0.447 150 E N -0.326 119.903 120.200 0.048 0.000 2.077 150 E HA -0.101 4.249 4.350 0.000 0.000 0.193 150 E C 2.320 178.943 176.600 0.039 0.000 0.989 150 E CA 0.967 57.389 56.400 0.036 0.000 0.800 150 E CB -0.344 29.375 29.700 0.032 0.000 0.746 150 E HN 0.633 nan 8.360 nan 0.000 0.452 151 A N 1.943 124.797 122.820 0.058 0.000 1.902 151 A HA -0.201 4.119 4.320 0.000 0.000 0.217 151 A C 1.875 179.498 177.584 0.064 0.000 1.181 151 A CA 1.465 53.544 52.037 0.071 0.000 0.623 151 A CB -0.427 18.635 19.000 0.104 0.000 0.818 151 A HN 0.116 nan 8.150 nan 0.000 0.443 152 N N 0.619 119.352 118.700 0.056 0.000 2.166 152 N HA -0.085 4.655 4.740 0.000 0.000 0.186 152 N C 1.769 177.247 175.510 -0.054 0.000 1.019 152 N CA 1.488 54.526 53.050 -0.020 0.000 0.856 152 N CB -0.598 37.872 38.487 -0.028 0.000 0.993 152 N HN 0.468 nan 8.380 nan 0.000 0.426 153 A N 0.790 123.600 122.820 -0.017 0.000 2.019 153 A HA -0.085 4.235 4.320 0.000 0.000 0.219 153 A C 1.783 179.355 177.584 -0.020 0.000 1.164 153 A CA 1.291 53.316 52.037 -0.021 0.000 0.644 153 A CB -0.148 18.850 19.000 -0.004 0.000 0.805 153 A HN 0.261 nan 8.150 nan 0.000 0.449 154 K N -0.336 120.059 120.400 -0.008 0.000 2.358 154 K HA 0.093 4.413 4.320 0.000 0.000 0.200 154 K C -0.494 176.105 176.600 -0.002 0.000 1.030 154 K CA -0.052 56.233 56.287 -0.002 0.000 1.097 154 K CB 0.230 32.737 32.500 0.011 0.000 0.862 154 K HN 0.449 nan 8.250 nan 0.000 0.534 155 D N 1.415 121.805 120.400 -0.018 0.000 2.383 155 D HA 0.031 4.671 4.640 0.000 0.000 0.252 155 D C -1.801 174.479 176.300 -0.033 0.000 1.166 155 D CA -1.933 52.060 54.000 -0.012 0.000 0.879 155 D CB 1.370 42.143 40.800 -0.045 0.000 1.164 155 D HN -0.182 nan 8.370 nan 0.000 0.462 156 P HA -0.165 nan 4.420 nan 0.000 0.215 156 P C 1.318 178.596 177.300 -0.037 0.000 1.157 156 P CA 0.517 63.604 63.100 -0.022 0.000 0.868 156 P CB 0.242 31.934 31.700 -0.013 0.000 0.788 157 V N -0.623 119.260 119.914 -0.052 0.000 2.307 157 V HA -0.204 3.916 4.120 0.000 0.000 0.245 157 V C 2.453 178.533 176.094 -0.022 0.000 1.045 157 V CA 1.574 63.832 62.300 -0.071 0.000 1.024 157 V CB -1.242 30.483 31.823 -0.163 0.000 0.651 157 V HN 0.052 nan 8.190 nan 0.000 0.449 158 L N 0.381 121.547 121.223 -0.095 0.000 2.079 158 L HA -0.196 4.144 4.340 0.000 0.000 0.210 158 L C 2.221 179.060 176.870 -0.052 0.000 1.081 158 L CA 1.464 56.229 54.840 -0.125 0.000 0.752 158 L CB -0.625 41.236 42.059 -0.331 0.000 0.896 158 L HN 0.406 nan 8.230 nan 0.000 0.433 159 N N -0.649 118.019 118.700 -0.053 0.000 2.515 159 N HA -0.088 4.652 4.740 0.000 0.000 0.185 159 N C 1.811 177.308 175.510 -0.022 0.000 1.109 159 N CA 1.155 54.183 53.050 -0.037 0.000 0.903 159 N CB 0.033 38.497 38.487 -0.038 0.000 0.969 159 N HN 0.338 nan 8.380 nan 0.000 0.450 160 S N -0.496 115.204 115.700 0.001 0.000 2.593 160 S HA 0.188 4.658 4.470 0.000 0.000 0.217 160 S C 0.644 175.271 174.600 0.046 0.000 0.966 160 S CA -0.331 57.876 58.200 0.012 0.000 0.914 160 S CB -0.162 63.051 63.200 0.021 0.000 0.776 160 S HN 0.088 nan 8.310 nan 0.000 0.523 161 I N 3.180 123.794 120.570 0.073 0.000 2.301 161 I HA 0.162 4.332 4.170 0.000 0.000 0.292 161 I C 1.383 177.510 176.117 0.016 0.000 1.046 161 I CA -0.456 60.926 61.300 0.137 0.000 1.282 161 I CB 1.265 39.378 38.000 0.188 0.000 1.409 161 I HN 0.374 nan 8.210 nan 0.000 0.484 162 E N 5.627 125.719 120.200 -0.181 0.000 2.150 162 E HA -0.128 4.222 4.350 0.000 0.000 0.193 162 E C -0.179 176.203 176.600 -0.363 0.000 0.985 162 E CA 0.709 56.861 56.400 -0.414 0.000 0.814 162 E CB 0.024 29.263 29.700 -0.769 0.000 0.752 162 E HN 0.495 nan 8.360 nan 0.000 0.466 163 W N 1.374 122.671 121.300 -0.005 0.000 2.581 163 W HA 0.413 5.073 4.660 -0.000 0.000 0.359 163 W C 1.040 177.549 176.519 -0.016 0.000 1.167 163 W CA -0.356 56.982 57.345 -0.012 0.000 1.517 163 W CB 0.179 29.629 29.460 -0.016 0.000 1.519 163 W HN 0.154 nan 8.180 nan 0.000 0.431 164 A N 2.287 125.161 122.820 0.091 0.000 1.978 164 A HA -0.250 4.070 4.320 0.000 0.000 0.220 164 A C 2.183 179.809 177.584 0.071 0.000 1.170 164 A CA 2.395 54.466 52.037 0.056 0.000 0.636 164 A CB -0.748 18.265 19.000 0.020 0.000 0.810 164 A HN 0.534 nan 8.150 nan 0.000 0.448 165 T N -1.248 113.363 114.554 0.094 0.000 2.962 165 T HA -0.112 4.239 4.350 0.000 0.000 0.270 165 T C 1.900 176.635 174.700 0.057 0.000 1.088 165 T CA 1.445 63.586 62.100 0.069 0.000 1.127 165 T CB -0.347 68.562 68.868 0.068 0.000 0.883 165 T HN 0.587 nan 8.240 nan 0.000 0.493 166 R N -0.127 120.428 120.500 0.091 0.000 2.200 166 R HA 0.195 4.535 4.340 0.000 0.000 0.208 166 R C 2.706 179.022 176.300 0.026 0.000 1.033 166 R CA 0.387 56.511 56.100 0.039 0.000 1.000 166 R CB -0.062 30.268 30.300 0.050 0.000 0.906 166 R HN 0.388 nan 8.270 nan 0.000 0.462 167 R N 1.362 121.889 120.500 0.046 0.000 2.105 167 R HA -0.207 4.133 4.340 0.000 0.000 0.239 167 R C 2.394 178.703 176.300 0.015 0.000 1.135 167 R CA 1.887 57.997 56.100 0.017 0.000 0.967 167 R CB -0.272 30.024 30.300 -0.007 0.000 0.861 167 R HN 0.414 nan 8.270 nan 0.000 0.442 168 Q N 0.590 120.405 119.800 0.025 0.000 2.226 168 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 168 Q C 1.568 177.607 176.000 0.066 0.000 0.975 168 Q CA 1.854 57.682 55.803 0.042 0.000 0.866 168 Q CB -0.425 28.335 28.738 0.036 0.000 0.915 168 Q HN 0.315 nan 8.270 nan 0.000 0.440 169 T N -0.982 113.595 114.554 0.038 0.000 2.977 169 T HA -0.034 4.316 4.350 0.000 0.000 0.271 169 T C 1.523 176.328 174.700 0.174 0.000 1.105 169 T CA 0.756 62.877 62.100 0.036 0.000 1.116 169 T CB -0.201 68.629 68.868 -0.063 0.000 0.878 169 T HN 0.349 nan 8.240 nan 0.000 0.509 170 L N 1.005 122.349 121.223 0.202 0.000 2.611 170 L HA 0.331 4.671 4.340 0.000 0.000 0.229 170 L C -0.129 176.929 176.870 0.313 0.000 1.137 170 L CA -0.316 54.732 54.840 0.346 0.000 0.901 170 L CB 0.339 42.569 42.059 0.286 0.000 1.098 170 L HN 0.142 nan 8.230 nan 0.000 0.456 171 V N 0.876 120.951 119.914 0.268 0.000 2.328 171 V HA 0.486 4.607 4.120 0.000 0.000 0.278 171 V C 0.640 176.895 176.094 0.268 0.000 1.021 171 V CA -0.743 61.670 62.300 0.189 0.000 0.838 171 V CB 1.142 33.048 31.823 0.138 0.000 0.999 171 V HN 0.204 nan 8.190 nan 0.000 0.447 172 A N 5.366 128.304 122.820 0.197 0.000 2.371 172 A HA 0.565 4.885 4.320 0.000 0.000 0.257 172 A C 0.160 177.984 177.584 0.399 0.000 1.089 172 A CA -0.381 51.866 52.037 0.350 0.000 0.794 172 A CB 0.322 19.449 19.000 0.213 0.000 1.029 172 A HN 0.820 nan 8.150 nan 0.000 0.488 173 K N 1.256 121.883 120.400 0.378 0.000 2.211 173 K HA 0.302 4.622 4.320 0.000 0.000 0.275 173 K C 0.114 176.856 176.600 0.236 0.000 1.024 173 K CA -0.375 56.087 56.287 0.291 0.000 0.887 173 K CB 1.458 34.066 32.500 0.180 0.000 1.084 173 K HN 0.708 nan 8.250 nan 0.000 0.463 174 R N 2.603 123.178 120.500 0.124 0.000 2.438 174 R HA 0.084 4.424 4.340 0.000 0.000 0.287 174 R C -0.653 175.543 176.300 -0.172 0.000 1.077 174 R CA 0.371 56.284 56.100 -0.311 0.000 1.034 174 R CB 0.574 30.713 30.300 -0.268 0.000 0.993 174 R HN 0.673 nan 8.270 nan 0.000 0.459 175 E N 2.031 122.096 120.200 -0.225 0.000 2.429 175 E HA 0.213 4.563 4.350 0.000 0.000 0.276 175 E C -1.399 175.122 176.600 -0.131 0.000 0.953 175 E CA -0.775 55.557 56.400 -0.114 0.000 0.787 175 E CB 2.332 31.998 29.700 -0.058 0.000 1.307 175 E HN 0.504 nan 8.360 nan 0.000 0.458 176 E N 1.466 121.617 120.200 -0.082 0.000 2.675 176 E HA 0.256 4.606 4.350 0.000 0.000 0.236 176 E C -1.198 175.372 176.600 -0.050 0.000 1.059 176 E CA -0.498 55.859 56.400 -0.071 0.000 0.775 176 E CB 1.000 30.663 29.700 -0.062 0.000 1.356 176 E HN 0.032 nan 8.360 nan 0.000 0.403 177 R N 2.807 123.278 120.500 -0.048 0.000 2.272 177 R HA 0.079 4.419 4.340 0.000 0.000 0.334 177 R C -0.762 175.518 176.300 -0.034 0.000 1.117 177 R CA -0.295 55.781 56.100 -0.040 0.000 0.966 177 R CB -0.213 30.061 30.300 -0.043 0.000 1.049 177 R HN 0.364 nan 8.270 nan 0.000 0.477 178 D N 2.913 123.295 120.400 -0.029 0.000 3.003 178 D HA -0.214 4.426 4.640 0.000 0.000 0.223 178 D C 0.992 177.279 176.300 -0.022 0.000 1.204 178 D CA 1.466 55.451 54.000 -0.024 0.000 0.828 178 D CB -1.163 39.623 40.800 -0.023 0.000 0.918 178 D HN 0.867 nan 8.370 nan 0.000 0.401 179 G N 0.550 109.336 108.800 -0.024 0.000 2.377 179 G HA2 -0.386 3.574 3.960 0.000 0.000 0.250 179 G HA3 -0.386 3.574 3.960 0.000 0.000 0.250 179 G C 0.216 175.102 174.900 -0.024 0.000 1.039 179 G CA 0.697 45.784 45.100 -0.022 0.000 0.625 179 G HN 0.575 nan 8.290 nan 0.000 0.526 180 E N 0.264 120.449 120.200 -0.024 0.000 2.331 180 E HA 0.473 4.823 4.350 0.000 0.000 0.272 180 E C -0.139 176.437 176.600 -0.040 0.000 1.036 180 E CA -0.491 55.896 56.400 -0.022 0.000 0.864 180 E CB 1.977 31.669 29.700 -0.013 0.000 1.035 180 E HN 0.124 nan 8.360 nan 0.000 0.408 181 V N 3.902 123.792 119.914 -0.041 0.000 2.383 181 V HA 0.190 4.310 4.120 0.000 0.000 0.275 181 V C -0.084 175.966 176.094 -0.073 0.000 1.036 181 V CA -0.479 61.764 62.300 -0.095 0.000 0.889 181 V CB 1.319 33.087 31.823 -0.092 0.000 0.985 181 V HN 0.359 nan 8.190 nan 0.000 0.459 182 V N 5.588 125.421 119.914 -0.136 0.000 2.604 182 V HA 0.489 4.609 4.120 0.000 0.000 0.305 182 V C -1.119 174.900 176.094 -0.125 0.000 1.043 182 V CA -0.841 61.431 62.300 -0.045 0.000 0.888 182 V CB 1.873 33.682 31.823 -0.023 0.000 0.995 182 V HN 0.732 nan 8.190 nan 0.000 0.429 183 Y N 3.168 123.554 120.300 0.144 0.000 2.328 183 Y HA 0.654 5.204 4.550 0.000 0.000 0.336 183 Y C 0.295 176.306 175.900 0.185 0.000 0.960 183 Y CA -0.617 57.602 58.100 0.198 0.000 1.134 183 Y CB 1.710 40.353 38.460 0.304 0.000 1.166 183 Y HN 0.566 nan 8.280 nan 0.000 0.464 184 R N 3.664 124.351 120.500 0.311 0.000 2.254 184 R HA 0.399 4.739 4.340 0.000 0.000 0.318 184 R C -2.139 174.372 176.300 0.351 0.000 1.031 184 R CA -0.648 55.597 56.100 0.241 0.000 0.905 184 R CB 0.016 30.419 30.300 0.171 0.000 1.050 184 R HN 0.516 nan 8.270 nan 0.000 0.456 185 F N 4.524 124.551 119.950 0.127 0.000 2.716 185 F HA 0.405 4.932 4.527 -0.000 0.000 0.354 185 F C -1.245 174.696 175.800 0.235 0.000 1.168 185 F CA -1.099 57.024 58.000 0.205 0.000 1.045 185 F CB 1.195 40.379 39.000 0.305 0.000 1.311 185 F HN 0.548 nan 8.300 nan 0.000 0.477 186 D N 6.320 126.618 120.400 -0.170 0.000 2.175 186 D HA 0.460 5.100 4.640 0.000 0.000 0.248 186 D C -0.159 175.964 176.300 -0.295 0.000 1.047 186 D CA 0.111 54.058 54.000 -0.087 0.000 0.883 186 D CB 2.352 43.239 40.800 0.145 0.000 1.180 186 D HN 0.413 nan 8.370 nan 0.000 0.438 187 I N 1.730 122.248 120.570 -0.087 0.000 2.404 187 I HA 0.328 4.498 4.170 0.000 0.000 0.293 187 I C 0.309 176.493 176.117 0.112 0.000 0.992 187 I CA -0.699 60.548 61.300 -0.090 0.000 1.149 187 I CB 1.495 39.507 38.000 0.021 0.000 1.315 187 I HN -0.054 nan 8.210 nan 0.000 0.446 188 R N 6.107 126.660 120.500 0.087 0.000 2.320 188 R HA 0.462 4.802 4.340 0.000 0.000 0.319 188 R C 0.615 177.014 176.300 0.165 0.000 0.969 188 R CA -0.498 55.694 56.100 0.153 0.000 0.857 188 R CB 1.639 31.975 30.300 0.060 0.000 1.160 188 R HN 0.690 nan 8.270 nan 0.000 0.491 189 I N 0.908 121.602 120.570 0.207 0.000 2.493 189 I HA -0.179 3.991 4.170 0.000 0.000 0.254 189 I C 0.864 177.091 176.117 0.183 0.000 1.160 189 I CA 1.304 62.753 61.300 0.249 0.000 1.445 189 I CB 0.121 38.176 38.000 0.092 0.000 1.086 189 I HN 0.497 nan 8.210 nan 0.000 0.433 190 Q N -0.039 119.821 119.800 0.101 0.000 2.352 190 Q HA 0.479 4.819 4.340 0.000 0.000 0.270 190 Q C -0.518 175.492 176.000 0.018 0.000 1.006 190 Q CA 0.116 55.950 55.803 0.050 0.000 0.880 190 Q CB 2.114 30.869 28.738 0.027 0.000 1.392 190 Q HN 0.265 nan 8.270 nan 0.000 0.401 191 G N 2.372 111.167 108.800 -0.009 0.000 2.378 191 G HA2 -0.172 3.788 3.960 0.000 0.000 0.198 191 G HA3 -0.172 3.788 3.960 0.000 0.000 0.198 191 G C -1.135 173.738 174.900 -0.044 0.000 1.223 191 G CA -0.523 44.562 45.100 -0.027 0.000 1.088 191 G HN 0.630 nan 8.290 nan 0.000 0.530 192 E N 1.377 121.548 120.200 -0.048 0.000 2.384 192 E HA 0.296 4.646 4.350 0.000 0.000 0.266 192 E C 0.463 177.025 176.600 -0.064 0.000 1.012 192 E CA 0.329 56.695 56.400 -0.057 0.000 0.901 192 E CB 0.125 29.792 29.700 -0.055 0.000 0.967 192 E HN 0.513 nan 8.360 nan 0.000 0.435 193 N N 2.222 120.881 118.700 -0.068 0.000 2.725 193 N HA -0.222 4.518 4.740 0.000 0.000 0.249 193 N C -0.551 174.908 175.510 -0.084 0.000 1.103 193 N CA 0.922 53.929 53.050 -0.072 0.000 0.707 193 N CB -1.063 37.383 38.487 -0.068 0.000 1.043 193 N HN 0.632 nan 8.380 nan 0.000 0.553 194 E N 0.695 120.842 120.200 -0.088 0.000 2.465 194 E HA 0.019 4.369 4.350 0.000 0.000 0.260 194 E C -0.275 176.211 176.600 -0.191 0.000 0.980 194 E CA 0.342 56.688 56.400 -0.091 0.000 0.927 194 E CB 0.546 30.203 29.700 -0.071 0.000 0.934 194 E HN 0.084 nan 8.360 nan 0.000 0.459 195 T N 3.251 117.642 114.554 -0.272 0.000 2.928 195 T HA 0.041 4.392 4.350 0.000 0.000 0.305 195 T C -0.014 174.189 174.700 -0.829 0.000 1.035 195 T CA -0.596 61.210 62.100 -0.489 0.000 1.145 195 T CB 0.825 69.370 68.868 -0.539 0.000 0.963 195 T HN 0.263 nan 8.240 nan 0.000 0.545 196 V N 4.348 123.882 119.914 -0.634 0.000 2.585 196 V HA 0.179 4.300 4.120 0.000 0.000 0.296 196 V C -0.205 175.266 176.094 -1.038 0.000 1.035 196 V CA 0.387 62.282 62.300 -0.675 0.000 1.084 196 V CB -0.421 31.086 31.823 -0.526 0.000 0.953 196 V HN 0.614 nan 8.190 nan 0.000 0.483 197 F N 4.456 124.177 119.950 -0.381 0.000 2.546 197 F HA 0.702 5.230 4.527 0.000 0.000 0.320 197 F C -0.219 175.395 175.800 -0.310 0.000 1.076 197 F CA -0.971 56.852 58.000 -0.295 0.000 0.928 197 F CB 1.625 40.559 39.000 -0.111 0.000 1.189 197 F HN 0.250 nan 8.300 nan 0.000 0.465 198 F N 0.602 120.730 119.950 0.297 0.000 2.507 198 F HA 0.346 4.873 4.527 -0.000 0.000 0.327 198 F C 0.031 175.935 175.800 0.174 0.000 1.068 198 F CA -1.093 57.020 58.000 0.188 0.000 0.965 198 F CB 1.051 40.129 39.000 0.131 0.000 1.192 198 F HN 0.254 nan 8.300 nan 0.000 0.476 199 D N 3.398 123.999 120.400 0.334 0.000 2.412 199 D HA 0.325 4.965 4.640 0.000 0.000 0.224 199 D C -0.360 176.001 176.300 0.101 0.000 1.093 199 D CA -0.178 53.940 54.000 0.196 0.000 0.850 199 D CB 0.568 41.456 40.800 0.147 0.000 1.046 199 D HN 0.526 nan 8.370 nan 0.000 0.507 200 I N 0.000 120.557 120.570 -0.021 0.000 2.984 200 I HA 0.000 4.170 4.170 0.000 0.000 0.288 200 I CA 0.000 61.227 61.300 -0.122 0.000 1.566 200 I CB 0.000 37.827 38.000 -0.289 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494