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 2h29_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIVLYGGQ FNPIHTAHMI VASEVFHELQ PDEFYFLPSF MSPLKKHHDF DATA SEQUENCE IDVQHRLTMI QMIIDELGFG DICDDEIKRG GQSYTYDTIK AFKEQHKDSE DATA SEQUENCE LYFVIGTDQY NQLEKWYQIE YLKEMVTFVV VNRDKNSQNV ENAMIAIQIP DATA SEQUENCE RVDISSTMIR QRVSEGKSIQ VLVPKSVENY IKGEGLYE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 K N 3.951 124.397 120.400 0.076 0.000 2.426 2 K HA -0.126 4.195 4.320 0.001 0.000 0.251 2 K C -0.844 175.837 176.600 0.135 0.000 1.049 2 K CA 1.092 57.436 56.287 0.094 0.000 1.147 2 K CB -0.677 31.885 32.500 0.103 0.000 0.750 2 K HN 0.356 nan 8.250 nan 0.000 0.478 3 K N 3.237 123.714 120.400 0.128 0.000 2.234 3 K HA 0.392 4.713 4.320 0.001 0.000 0.277 3 K C 0.119 176.827 176.600 0.181 0.000 1.038 3 K CA -0.393 56.004 56.287 0.185 0.000 0.888 3 K CB 0.765 33.296 32.500 0.051 0.000 1.091 3 K HN 0.434 nan 8.250 nan 0.000 0.467 4 I N 3.276 124.011 120.570 0.274 0.000 2.436 4 I HA 0.250 4.421 4.170 0.001 0.000 0.289 4 I C -0.574 175.670 176.117 0.212 0.000 1.010 4 I CA -1.179 60.270 61.300 0.248 0.000 1.098 4 I CB 1.904 40.098 38.000 0.323 0.000 1.266 4 I HN 0.183 nan 8.210 nan 0.000 0.434 5 V N 7.403 127.345 119.914 0.046 0.000 2.435 5 V HA 0.467 4.587 4.120 0.001 0.000 0.290 5 V C -0.187 175.685 176.094 -0.370 0.000 1.030 5 V CA -0.504 61.709 62.300 -0.144 0.000 0.881 5 V CB 1.859 33.523 31.823 -0.265 0.000 0.983 5 V HN 0.436 nan 8.190 nan 0.000 0.445 6 L N 5.098 126.095 121.223 -0.375 0.000 2.341 6 L HA 0.520 4.861 4.340 0.001 0.000 0.278 6 L C -1.105 175.387 176.870 -0.630 0.000 1.005 6 L CA -0.536 54.024 54.840 -0.467 0.000 0.818 6 L CB 1.656 43.501 42.059 -0.357 0.000 1.259 6 L HN 0.600 nan 8.230 nan 0.000 0.418 7 Y N 2.242 122.128 120.300 -0.689 0.000 2.376 7 Y HA 0.721 5.272 4.550 0.001 0.000 0.326 7 Y C 0.176 175.996 175.900 -0.134 0.000 0.970 7 Y CA -1.479 56.339 58.100 -0.469 0.000 1.248 7 Y CB 1.393 39.684 38.460 -0.282 0.000 1.117 7 Y HN 0.567 nan 8.280 nan 0.000 0.476 8 G N 2.088 110.700 108.800 -0.314 0.000 2.425 8 G HA2 0.616 4.577 3.960 0.001 0.000 0.302 8 G HA3 0.616 4.577 3.960 0.001 0.000 0.302 8 G C -0.492 174.186 174.900 -0.369 0.000 1.159 8 G CA -0.199 44.852 45.100 -0.081 0.000 0.865 8 G HN 1.123 nan 8.290 nan 0.000 0.515 9 G N -0.394 108.078 108.800 -0.545 0.000 2.387 9 G HA2 0.321 4.282 3.960 0.001 0.000 0.294 9 G HA3 0.321 4.282 3.960 0.001 0.000 0.294 9 G C 0.132 174.581 174.900 -0.751 0.000 1.509 9 G CA -0.481 43.973 45.100 -1.077 0.000 0.806 9 G HN 0.506 nan 8.290 nan 0.000 0.546 10 Q N -0.608 118.865 119.800 -0.546 0.000 2.119 10 Q HA 0.065 4.406 4.340 0.001 0.000 0.201 10 Q C 0.262 176.160 176.000 -0.169 0.000 0.972 10 Q CA 1.001 56.644 55.803 -0.267 0.000 0.847 10 Q CB -0.129 28.515 28.738 -0.157 0.000 0.903 10 Q HN 0.612 nan 8.270 nan 0.000 0.433 11 F N 0.997 120.852 119.950 -0.158 0.000 2.738 11 F HA -0.232 4.296 4.527 0.002 0.000 0.232 11 F C 0.031 175.815 175.800 -0.026 0.000 1.025 11 F CA 0.033 57.918 58.000 -0.191 0.000 0.895 11 F CB -1.389 37.447 39.000 -0.273 0.000 0.839 11 F HN 0.124 nan 8.300 nan 0.000 0.850 12 N N 1.677 120.467 118.700 0.149 0.000 2.791 12 N HA 0.346 5.087 4.740 0.001 0.000 0.265 12 N C -2.750 172.812 175.510 0.086 0.000 1.580 12 N CA -1.881 51.276 53.050 0.178 0.000 0.809 12 N CB 1.215 39.784 38.487 0.138 0.000 1.178 12 N HN 0.010 nan 8.380 nan 0.000 0.499 13 P HA 0.306 nan 4.420 nan 0.000 0.285 13 P C 0.158 177.616 177.300 0.264 0.000 1.280 13 P CA -0.699 62.559 63.100 0.263 0.000 0.862 13 P CB 1.727 33.616 31.700 0.316 0.000 1.153 14 I N 1.955 122.648 120.570 0.204 0.000 2.872 14 I HA 0.011 4.182 4.170 0.001 0.000 0.291 14 I C 0.397 176.651 176.117 0.228 0.000 1.216 14 I CA 0.695 62.105 61.300 0.184 0.000 1.424 14 I CB 0.133 38.041 38.000 -0.154 0.000 1.351 14 I HN 0.604 nan 8.210 nan 0.000 0.592 15 H N 1.588 120.921 119.070 0.438 0.000 2.959 15 H HA 0.399 4.956 4.556 0.001 0.000 0.296 15 H C 0.379 175.782 175.328 0.126 0.000 1.421 15 H CA -0.576 55.575 56.048 0.172 0.000 1.206 15 H CB 0.309 30.113 29.762 0.071 0.000 1.891 15 H HN 0.364 nan 8.280 nan 0.000 0.573 16 T N -0.368 114.366 114.554 0.300 0.000 2.788 16 T HA -0.103 4.248 4.350 0.001 0.000 0.268 16 T C 2.060 176.899 174.700 0.232 0.000 1.044 16 T CA 1.935 64.150 62.100 0.192 0.000 1.139 16 T CB -0.574 68.358 68.868 0.106 0.000 0.867 16 T HN 0.686 nan 8.240 nan 0.000 0.454 17 A N 1.292 124.304 122.820 0.321 0.000 1.930 17 A HA -0.149 4.171 4.320 0.001 0.000 0.217 17 A C 2.030 179.796 177.584 0.303 0.000 1.175 17 A CA 1.203 53.387 52.037 0.245 0.000 0.627 17 A CB -0.707 18.372 19.000 0.131 0.000 0.815 17 A HN 0.523 nan 8.150 nan 0.000 0.443 18 H N -0.223 119.091 119.070 0.407 0.000 2.352 18 H HA -0.110 4.446 4.556 0.001 0.000 0.299 18 H C 2.101 177.677 175.328 0.413 0.000 1.097 18 H CA 1.902 58.208 56.048 0.430 0.000 1.311 18 H CB -0.474 29.472 29.762 0.305 0.000 1.377 18 H HN 0.532 nan 8.280 nan 0.000 0.504 19 M N -0.124 119.696 119.600 0.367 0.000 2.117 19 M HA -0.117 4.363 4.480 0.001 0.000 0.262 19 M C 2.499 178.933 176.300 0.223 0.000 1.065 19 M CA 1.393 56.836 55.300 0.240 0.000 1.114 19 M CB -0.255 32.416 32.600 0.119 0.000 1.361 19 M HN 0.105 nan 8.290 nan 0.000 0.408 20 I N -0.407 120.286 120.570 0.205 0.000 2.226 20 I HA -0.251 3.920 4.170 0.001 0.000 0.245 20 I C 2.353 178.567 176.117 0.161 0.000 1.100 20 I CA 1.052 62.449 61.300 0.163 0.000 1.374 20 I CB -0.397 37.681 38.000 0.131 0.000 1.057 20 I HN 0.070 nan 8.210 nan 0.000 0.413 21 V N 1.084 121.107 119.914 0.182 0.000 2.255 21 V HA -0.332 3.789 4.120 0.001 0.000 0.247 21 V C 2.727 178.845 176.094 0.039 0.000 1.051 21 V CA 2.159 64.511 62.300 0.087 0.000 1.018 21 V CB -1.098 30.766 31.823 0.068 0.000 0.641 21 V HN 0.509 nan 8.190 nan 0.000 0.445 22 A N -0.744 122.157 122.820 0.134 0.000 1.877 22 A HA -0.254 4.067 4.320 0.001 0.000 0.216 22 A C 2.569 180.230 177.584 0.129 0.000 1.186 22 A CA 2.385 54.484 52.037 0.103 0.000 0.620 22 A CB -0.932 18.183 19.000 0.191 0.000 0.822 22 A HN 0.482 nan 8.150 nan 0.000 0.443 23 S N -0.604 115.269 115.700 0.290 0.000 2.353 23 S HA -0.193 4.278 4.470 0.001 0.000 0.222 23 S C 1.988 176.781 174.600 0.320 0.000 1.035 23 S CA 1.679 60.122 58.200 0.405 0.000 1.025 23 S CB -0.415 63.016 63.200 0.384 0.000 0.902 23 S HN 0.587 nan 8.310 nan 0.000 0.440 24 E N 0.521 120.841 120.200 0.200 0.000 2.077 24 E HA -0.082 4.269 4.350 0.001 0.000 0.193 24 E C 2.324 178.964 176.600 0.065 0.000 0.989 24 E CA 1.143 57.621 56.400 0.131 0.000 0.800 24 E CB -0.707 29.041 29.700 0.081 0.000 0.746 24 E HN 0.445 nan 8.360 nan 0.000 0.452 25 V N 1.245 121.185 119.914 0.044 0.000 2.343 25 V HA -0.226 3.895 4.120 0.001 0.000 0.247 25 V C 2.154 178.222 176.094 -0.043 0.000 1.051 25 V CA 1.741 64.049 62.300 0.014 0.000 1.036 25 V CB -0.566 31.291 31.823 0.056 0.000 0.654 25 V HN 0.144 nan 8.190 nan 0.000 0.451 26 F N 0.390 120.169 119.950 -0.285 0.000 2.113 26 F HA -0.176 4.352 4.527 0.001 0.000 0.297 26 F C 2.574 178.040 175.800 -0.556 0.000 1.103 26 F CA 1.912 59.561 58.000 -0.585 0.000 1.248 26 F CB -0.421 37.705 39.000 -1.457 0.000 0.999 26 F HN 0.258 nan 8.300 nan 0.000 0.475 27 H N -0.048 118.871 119.070 -0.252 0.000 2.389 27 H HA -0.074 4.483 4.556 0.001 0.000 0.299 27 H C 2.108 177.292 175.328 -0.241 0.000 1.081 27 H CA 1.492 57.391 56.048 -0.248 0.000 1.345 27 H CB -0.182 29.535 29.762 -0.074 0.000 1.393 27 H HN 0.364 nan 8.280 nan 0.000 0.520 28 E N 0.704 120.850 120.200 -0.090 0.000 2.046 28 E HA -0.043 4.307 4.350 0.001 0.000 0.190 28 E C 2.457 178.947 176.600 -0.183 0.000 0.982 28 E CA 0.409 56.746 56.400 -0.105 0.000 0.800 28 E CB -0.011 29.648 29.700 -0.067 0.000 0.756 28 E HN 0.419 nan 8.360 nan 0.000 0.449 29 L N 0.096 121.164 121.223 -0.260 0.000 2.375 29 L HA 0.039 4.380 4.340 0.001 0.000 0.215 29 L C 0.389 177.028 176.870 -0.385 0.000 1.108 29 L CA 0.133 54.781 54.840 -0.320 0.000 0.830 29 L CB -0.128 41.703 42.059 -0.381 0.000 0.959 29 L HN 0.070 nan 8.230 nan 0.000 0.457 30 Q N 0.092 119.569 119.800 -0.539 0.000 2.439 30 Q HA -0.162 4.179 4.340 0.001 0.000 0.325 30 Q C -2.080 173.639 176.000 -0.469 0.000 1.372 30 Q CA -0.313 55.110 55.803 -0.634 0.000 0.909 30 Q CB -1.546 26.958 28.738 -0.390 0.000 1.167 30 Q HN 0.364 nan 8.270 nan 0.000 0.418 31 P HA -0.016 nan 4.420 nan 0.000 0.272 31 P C 0.264 177.511 177.300 -0.089 0.000 1.240 31 P CA -0.119 62.863 63.100 -0.197 0.000 0.791 31 P CB 0.628 32.277 31.700 -0.085 0.000 0.978 32 D N 0.091 120.492 120.400 0.002 0.000 2.178 32 D HA -0.063 4.578 4.640 0.001 0.000 0.202 32 D C 0.138 176.502 176.300 0.107 0.000 0.974 32 D CA 1.492 55.525 54.000 0.055 0.000 0.841 32 D CB 0.508 41.353 40.800 0.075 0.000 0.953 32 D HN 0.551 nan 8.370 nan 0.000 0.478 33 E N -0.914 119.362 120.200 0.127 0.000 2.331 33 E HA 0.417 4.768 4.350 0.001 0.000 0.275 33 E C -1.461 175.190 176.600 0.084 0.000 0.895 33 E CA -0.603 55.848 56.400 0.086 0.000 0.753 33 E CB 2.656 32.435 29.700 0.131 0.000 1.216 33 E HN -0.120 nan 8.360 nan 0.000 0.434 34 F N 2.675 122.508 119.950 -0.196 0.000 2.539 34 F HA 0.428 4.955 4.527 0.001 0.000 0.328 34 F C -1.681 173.899 175.800 -0.366 0.000 1.148 34 F CA -0.508 57.398 58.000 -0.156 0.000 0.940 34 F CB 0.819 39.811 39.000 -0.013 0.000 1.194 34 F HN 0.401 nan 8.300 nan 0.000 0.438 35 Y N 5.721 125.811 120.300 -0.350 0.000 2.335 35 Y HA 0.426 4.977 4.550 0.001 0.000 0.338 35 Y C -0.664 175.042 175.900 -0.324 0.000 0.977 35 Y CA -0.905 57.087 58.100 -0.180 0.000 1.114 35 Y CB 0.980 39.347 38.460 -0.154 0.000 1.182 35 Y HN 0.387 nan 8.280 nan 0.000 0.463 36 F N 4.170 124.222 119.950 0.171 0.000 2.467 36 F HA 0.243 4.770 4.527 0.001 0.000 0.362 36 F C -0.005 175.831 175.800 0.059 0.000 1.090 36 F CA -0.344 57.683 58.000 0.046 0.000 1.202 36 F CB 0.591 39.487 39.000 -0.173 0.000 1.113 36 F HN 0.294 nan 8.300 nan 0.000 0.541 37 L N 7.619 128.990 121.223 0.246 0.000 2.356 37 L HA 0.504 4.845 4.340 0.001 0.000 0.264 37 L C -2.543 174.481 176.870 0.256 0.000 1.029 37 L CA -2.209 52.739 54.840 0.179 0.000 0.897 37 L CB 0.550 42.653 42.059 0.072 0.000 1.256 37 L HN 0.183 nan 8.230 nan 0.000 0.444 38 P HA 0.210 nan 4.420 nan 0.000 0.282 38 P C -0.556 176.812 177.300 0.112 0.000 1.262 38 P CA -0.153 63.093 63.100 0.243 0.000 0.773 38 P CB 1.093 32.913 31.700 0.200 0.000 0.879 39 S N 2.896 118.618 115.700 0.036 0.000 2.592 39 S HA 0.171 4.642 4.470 0.001 0.000 0.271 39 S C 0.840 175.453 174.600 0.021 0.000 1.326 39 S CA -0.427 57.775 58.200 0.002 0.000 1.024 39 S CB 0.339 63.492 63.200 -0.078 0.000 0.921 39 S HN 0.369 nan 8.310 nan 0.000 0.527 40 F N 1.383 121.269 119.950 -0.106 0.000 2.074 40 F HA 0.384 4.912 4.527 0.001 0.000 0.290 40 F C 0.916 176.616 175.800 -0.167 0.000 1.118 40 F CA 0.800 58.722 58.000 -0.131 0.000 1.199 40 F CB 0.068 38.983 39.000 -0.142 0.000 1.012 40 F HN 0.495 nan 8.300 nan 0.000 0.472 41 M N 0.639 120.158 119.600 -0.136 0.000 2.142 41 M HA 0.214 4.695 4.480 0.001 0.000 0.299 41 M C -0.473 175.702 176.300 -0.207 0.000 0.960 41 M CA -0.436 54.719 55.300 -0.241 0.000 0.920 41 M CB 1.858 34.270 32.600 -0.313 0.000 1.541 41 M HN -0.232 nan 8.290 nan 0.000 0.429 42 S N 4.380 119.971 115.700 -0.182 0.000 2.488 42 S HA 0.267 4.738 4.470 0.001 0.000 0.278 42 S C -2.231 172.248 174.600 -0.200 0.000 1.259 42 S CA -0.900 57.184 58.200 -0.193 0.000 1.061 42 S CB 0.037 63.142 63.200 -0.157 0.000 0.910 42 S HN 0.339 nan 8.310 nan 0.000 0.491 43 P HA 0.126 nan 4.420 nan 0.000 0.265 43 P C 0.364 177.589 177.300 -0.124 0.000 1.187 43 P CA 0.166 63.140 63.100 -0.210 0.000 0.766 43 P CB 0.212 31.789 31.700 -0.204 0.000 0.820 44 L N -1.639 119.556 121.223 -0.047 0.000 4.950 44 L HA -0.221 4.120 4.340 0.001 0.000 0.413 44 L C 0.282 177.143 176.870 -0.014 0.000 1.020 44 L CA 0.959 55.792 54.840 -0.011 0.000 1.239 44 L CB -1.215 40.845 42.059 0.002 0.000 2.004 44 L HN 0.484 nan 8.230 nan 0.000 0.658 45 K N 0.876 121.259 120.400 -0.029 0.000 2.395 45 K HA 0.648 4.968 4.320 0.001 0.000 0.247 45 K C -0.161 176.429 176.600 -0.016 0.000 0.973 45 K CA -0.781 55.489 56.287 -0.028 0.000 0.828 45 K CB 2.229 34.702 32.500 -0.045 0.000 1.272 45 K HN -0.030 nan 8.250 nan 0.000 0.439 46 K N 1.262 121.636 120.400 -0.044 0.000 2.118 46 K HA 0.235 4.556 4.320 0.001 0.000 0.264 46 K C -0.155 176.398 176.600 -0.079 0.000 1.000 46 K CA -0.495 55.738 56.287 -0.090 0.000 0.929 46 K CB 0.626 33.042 32.500 -0.140 0.000 1.021 46 K HN 0.670 nan 8.250 nan 0.000 0.463 47 H N -1.826 117.160 119.070 -0.140 0.000 2.821 47 H HA 0.343 4.900 4.556 0.001 0.000 0.373 47 H C -0.430 174.807 175.328 -0.153 0.000 1.165 47 H CA -1.033 54.921 56.048 -0.156 0.000 1.154 47 H CB 0.740 30.418 29.762 -0.140 0.000 1.765 47 H HN 0.388 nan 8.280 nan 0.000 0.549 48 H N 1.001 120.094 119.070 0.037 0.000 2.730 48 H HA -0.029 4.528 4.556 0.002 0.000 0.376 48 H C 0.320 175.727 175.328 0.132 0.000 1.299 48 H CA 0.372 56.445 56.048 0.041 0.000 1.447 48 H CB 0.839 30.649 29.762 0.080 0.000 1.493 48 H HN 0.816 nan 8.280 nan 0.000 0.619 49 D N 0.444 121.004 120.400 0.267 0.000 2.097 49 D HA -0.143 4.498 4.640 0.001 0.000 0.195 49 D C 0.596 177.054 176.300 0.262 0.000 0.989 49 D CA 1.117 55.258 54.000 0.237 0.000 0.827 49 D CB -0.148 40.759 40.800 0.178 0.000 0.966 49 D HN 0.265 nan 8.370 nan 0.000 0.456 50 F N 1.558 121.576 119.950 0.113 0.000 2.411 50 F HA 0.271 4.799 4.527 0.001 0.000 0.350 50 F C -0.250 175.580 175.800 0.049 0.000 1.114 50 F CA -0.967 57.075 58.000 0.069 0.000 1.135 50 F CB 0.538 39.558 39.000 0.033 0.000 1.120 50 F HN -0.260 nan 8.300 nan 0.000 0.495 51 I N 5.508 125.588 120.570 -0.817 0.000 2.297 51 I HA 0.099 4.270 4.170 0.001 0.000 0.291 51 I C -0.163 175.319 176.117 -1.058 0.000 1.033 51 I CA -0.492 60.331 61.300 -0.794 0.000 1.253 51 I CB 0.428 37.797 38.000 -1.051 0.000 1.396 51 I HN 0.579 nan 8.210 nan 0.000 0.476 52 D N 5.287 125.336 120.400 -0.585 0.000 2.424 52 D HA 0.198 4.839 4.640 0.001 0.000 0.244 52 D C 0.537 176.725 176.300 -0.186 0.000 1.134 52 D CA 0.034 53.874 54.000 -0.267 0.000 0.881 52 D CB 1.717 42.580 40.800 0.105 0.000 1.191 52 D HN 0.273 nan 8.370 nan 0.000 0.445 53 V N 2.948 122.803 119.914 -0.098 0.000 2.996 53 V HA -0.043 4.078 4.120 0.001 0.000 0.235 53 V C 1.964 178.063 176.094 0.008 0.000 1.205 53 V CA 0.252 62.541 62.300 -0.019 0.000 1.225 53 V CB 0.113 31.959 31.823 0.038 0.000 0.995 53 V HN 0.573 nan 8.190 nan 0.000 0.484 54 Q N 0.061 119.843 119.800 -0.030 0.000 2.079 54 Q HA -0.185 4.156 4.340 0.001 0.000 0.200 54 Q C 2.026 178.026 176.000 0.000 0.000 0.974 54 Q CA 2.020 57.792 55.803 -0.050 0.000 0.840 54 Q CB -0.417 28.260 28.738 -0.101 0.000 0.898 54 Q HN 0.775 nan 8.270 nan 0.000 0.430 55 H N -0.039 119.116 119.070 0.143 0.000 2.353 55 H HA 0.001 4.558 4.556 0.001 0.000 0.300 55 H C 2.358 177.778 175.328 0.154 0.000 1.090 55 H CA 1.052 57.237 56.048 0.228 0.000 1.327 55 H CB 0.162 30.040 29.762 0.193 0.000 1.383 55 H HN 0.113 nan 8.280 nan 0.000 0.508 56 R N 0.420 121.050 120.500 0.218 0.000 2.073 56 R HA -0.108 4.233 4.340 0.001 0.000 0.234 56 R C 2.334 178.656 176.300 0.036 0.000 1.134 56 R CA 1.181 57.363 56.100 0.138 0.000 0.952 56 R CB -0.323 30.050 30.300 0.121 0.000 0.850 56 R HN 0.291 nan 8.270 nan 0.000 0.433 57 L N -0.020 121.214 121.223 0.018 0.000 2.046 57 L HA -0.181 4.159 4.340 0.001 0.000 0.208 57 L C 2.390 179.203 176.870 -0.096 0.000 1.077 57 L CA 1.394 56.214 54.840 -0.033 0.000 0.747 57 L CB -0.610 41.445 42.059 -0.008 0.000 0.896 57 L HN 0.255 nan 8.230 nan 0.000 0.432 58 T N -0.311 114.181 114.554 -0.103 0.000 2.684 58 T HA -0.221 4.129 4.350 0.001 0.000 0.267 58 T C 1.918 176.419 174.700 -0.331 0.000 1.036 58 T CA 1.537 63.492 62.100 -0.241 0.000 1.148 58 T CB -0.166 68.491 68.868 -0.351 0.000 0.863 58 T HN 0.242 nan 8.240 nan 0.000 0.436 59 M N 0.146 119.585 119.600 -0.268 0.000 2.132 59 M HA 0.025 4.505 4.480 0.001 0.000 0.263 59 M C 2.265 178.411 176.300 -0.255 0.000 1.065 59 M CA 1.471 56.638 55.300 -0.221 0.000 1.122 59 M CB -0.625 31.953 32.600 -0.037 0.000 1.365 59 M HN 0.207 nan 8.290 nan 0.000 0.411 60 I N 0.125 120.524 120.570 -0.285 0.000 2.163 60 I HA -0.330 3.841 4.170 0.001 0.000 0.243 60 I C 2.660 178.510 176.117 -0.444 0.000 1.085 60 I CA 1.401 62.417 61.300 -0.473 0.000 1.347 60 I CB -0.489 37.227 38.000 -0.473 0.000 1.044 60 I HN 0.311 nan 8.210 nan 0.000 0.408 61 Q N 0.938 120.562 119.800 -0.295 0.000 2.112 61 Q HA -0.232 4.109 4.340 0.001 0.000 0.206 61 Q C 2.136 177.985 176.000 -0.252 0.000 0.987 61 Q CA 2.011 57.671 55.803 -0.238 0.000 0.858 61 Q CB -0.296 28.340 28.738 -0.170 0.000 0.905 61 Q HN 0.453 nan 8.270 nan 0.000 0.420 62 M N -1.189 118.256 119.600 -0.259 0.000 2.213 62 M HA -0.156 4.325 4.480 0.001 0.000 0.263 62 M C 1.569 177.727 176.300 -0.237 0.000 1.062 62 M CA 0.921 56.088 55.300 -0.221 0.000 1.105 62 M CB -0.175 32.305 32.600 -0.200 0.000 1.385 62 M HN 0.212 nan 8.290 nan 0.000 0.417 63 I N 0.329 120.704 120.570 -0.324 0.000 2.286 63 I HA -0.201 3.970 4.170 0.001 0.000 0.245 63 I C 2.134 178.002 176.117 -0.415 0.000 1.104 63 I CA 1.397 62.474 61.300 -0.372 0.000 1.397 63 I CB -0.404 37.293 38.000 -0.505 0.000 1.072 63 I HN 0.182 nan 8.210 nan 0.000 0.417 64 I N 0.453 120.750 120.570 -0.456 0.000 2.194 64 I HA -0.349 3.822 4.170 0.001 0.000 0.246 64 I C 2.015 177.962 176.117 -0.283 0.000 1.093 64 I CA 1.462 62.546 61.300 -0.360 0.000 1.355 64 I CB -0.535 37.322 38.000 -0.239 0.000 1.046 64 I HN 0.243 nan 8.210 nan 0.000 0.413 65 D N 0.364 120.632 120.400 -0.221 0.000 2.123 65 D HA -0.249 4.392 4.640 0.001 0.000 0.196 65 D C 2.024 178.229 176.300 -0.157 0.000 0.992 65 D CA 1.429 55.333 54.000 -0.160 0.000 0.833 65 D CB -0.277 40.444 40.800 -0.130 0.000 0.954 65 D HN 0.471 nan 8.370 nan 0.000 0.455 66 E N 0.144 120.238 120.200 -0.176 0.000 2.107 66 E HA -0.063 4.288 4.350 0.001 0.000 0.191 66 E C 2.204 178.707 176.600 -0.163 0.000 0.982 66 E CA 0.319 56.634 56.400 -0.141 0.000 0.809 66 E CB -0.012 29.617 29.700 -0.119 0.000 0.756 66 E HN 0.193 nan 8.360 nan 0.000 0.459 67 L N -0.545 120.506 121.223 -0.287 0.000 2.217 67 L HA 0.071 4.411 4.340 0.001 0.000 0.211 67 L C 1.771 178.462 176.870 -0.298 0.000 1.107 67 L CA 0.729 55.324 54.840 -0.409 0.000 0.783 67 L CB -0.207 41.282 42.059 -0.950 0.000 0.919 67 L HN 0.505 nan 8.230 nan 0.000 0.442 68 G N 0.382 109.029 108.800 -0.255 0.000 2.162 68 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 68 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 68 G C 0.104 174.960 174.900 -0.075 0.000 0.976 68 G CA 0.519 45.555 45.100 -0.107 0.000 0.655 68 G HN 0.405 nan 8.290 nan 0.000 0.533 69 F N -2.411 117.362 119.950 -0.295 0.000 2.664 69 F HA 0.838 5.365 4.527 0.001 0.000 0.317 69 F C 0.433 176.048 175.800 -0.310 0.000 1.108 69 F CA -0.866 56.873 58.000 -0.435 0.000 0.957 69 F CB 1.303 39.669 39.000 -1.058 0.000 1.365 69 F HN 1.546 nan 8.300 nan 0.000 0.475 70 G N 1.106 109.918 108.800 0.020 0.000 2.570 70 G HA2 0.343 4.304 3.960 0.001 0.000 0.686 70 G HA3 0.343 4.304 3.960 0.001 0.000 0.686 70 G C -2.358 172.588 174.900 0.076 0.000 1.257 70 G CA -0.389 44.784 45.100 0.123 0.000 0.846 70 G HN 1.187 nan 8.290 nan 0.000 0.627 71 D N -1.081 119.387 120.400 0.112 0.000 2.583 71 D HA 0.673 5.314 4.640 0.001 0.000 0.248 71 D C -0.458 176.014 176.300 0.288 0.000 1.209 71 D CA -0.586 53.474 54.000 0.100 0.000 0.848 71 D CB 1.927 42.683 40.800 -0.073 0.000 1.431 71 D HN 0.582 nan 8.370 nan 0.000 0.436 72 I N 1.313 122.059 120.570 0.293 0.000 2.354 72 I HA 0.268 4.439 4.170 0.001 0.000 0.292 72 I C 0.092 176.415 176.117 0.345 0.000 0.989 72 I CA -0.851 60.624 61.300 0.291 0.000 1.188 72 I CB 1.677 39.762 38.000 0.142 0.000 1.342 72 I HN 0.266 nan 8.210 nan 0.000 0.457 73 C N 6.420 125.901 119.300 0.301 0.000 2.281 73 C HA 0.269 4.730 4.460 0.001 0.000 0.336 73 C C 1.147 176.197 174.990 0.099 0.000 1.217 73 C CA -0.467 58.623 59.018 0.120 0.000 1.730 73 C CB -0.549 27.123 27.740 -0.113 0.000 2.338 73 C HN 0.740 nan 8.230 nan 0.000 0.521 74 D N 2.932 123.388 120.400 0.094 0.000 2.328 74 D HA -0.006 4.635 4.640 0.001 0.000 0.226 74 D C 1.249 177.584 176.300 0.058 0.000 1.066 74 D CA 0.470 54.516 54.000 0.077 0.000 0.861 74 D CB 0.127 40.968 40.800 0.069 0.000 0.912 74 D HN 0.669 nan 8.370 nan 0.000 0.521 75 D N 1.425 121.859 120.400 0.056 0.000 2.133 75 D HA -0.184 4.456 4.640 0.001 0.000 0.192 75 D C 1.805 178.119 176.300 0.024 0.000 1.001 75 D CA 1.126 55.154 54.000 0.047 0.000 0.844 75 D CB -0.036 40.806 40.800 0.070 0.000 0.944 75 D HN 0.402 nan 8.370 nan 0.000 0.447 76 E N -0.284 119.937 120.200 0.035 0.000 2.107 76 E HA -0.099 4.252 4.350 0.001 0.000 0.191 76 E C 2.105 178.727 176.600 0.037 0.000 0.982 76 E CA 0.225 56.643 56.400 0.029 0.000 0.809 76 E CB 0.112 29.840 29.700 0.047 0.000 0.756 76 E HN 0.211 nan 8.360 nan 0.000 0.459 77 I N 1.825 122.439 120.570 0.073 0.000 2.179 77 I HA -0.264 3.907 4.170 0.001 0.000 0.242 77 I C 2.079 178.160 176.117 -0.059 0.000 1.088 77 I CA 1.554 62.915 61.300 0.102 0.000 1.357 77 I CB -0.897 37.168 38.000 0.108 0.000 1.051 77 I HN 0.063 nan 8.210 nan 0.000 0.409 78 K N 0.076 120.447 120.400 -0.048 0.000 2.057 78 K HA -0.159 4.161 4.320 0.001 0.000 0.206 78 K C 2.266 178.779 176.600 -0.144 0.000 1.050 78 K CA 1.030 57.269 56.287 -0.081 0.000 0.935 78 K CB -0.171 32.309 32.500 -0.033 0.000 0.715 78 K HN 0.174 nan 8.250 nan 0.000 0.439 79 R N 0.584 121.006 120.500 -0.131 0.000 2.096 79 R HA -0.096 4.245 4.340 0.001 0.000 0.235 79 R C 0.782 176.913 176.300 -0.281 0.000 1.127 79 R CA 1.243 57.253 56.100 -0.150 0.000 0.968 79 R CB -0.263 29.984 30.300 -0.087 0.000 0.861 79 R HN 0.351 nan 8.270 nan 0.000 0.440 80 G N -1.302 107.214 108.800 -0.473 0.000 2.697 80 G HA2 -0.007 3.953 3.960 0.001 0.000 0.240 80 G HA3 -0.007 3.953 3.960 0.001 0.000 0.240 80 G C 0.353 175.011 174.900 -0.404 0.000 1.346 80 G CA -0.368 44.193 45.100 -0.898 0.000 0.887 80 G HN 0.928 nan 8.290 nan 0.000 0.569 81 G N -1.775 106.854 108.800 -0.285 0.000 2.641 81 G HA2 0.112 4.073 3.960 0.001 0.000 0.254 81 G HA3 0.112 4.073 3.960 0.001 0.000 0.254 81 G C 0.105 174.959 174.900 -0.076 0.000 1.315 81 G CA 0.716 45.757 45.100 -0.098 0.000 0.907 81 G HN 1.520 nan 8.290 nan 0.000 0.572 82 Q N 0.202 119.866 119.800 -0.227 0.000 2.297 82 Q HA 0.346 4.687 4.340 0.001 0.000 0.267 82 Q C 0.309 175.958 176.000 -0.585 0.000 1.006 82 Q CA 0.408 55.925 55.803 -0.476 0.000 0.896 82 Q CB 0.954 29.242 28.738 -0.750 0.000 1.186 82 Q HN 0.521 nan 8.270 nan 0.000 0.392 83 S N 3.966 119.398 115.700 -0.447 0.000 3.869 83 S HA 0.171 4.642 4.470 0.001 0.000 0.241 83 S C -0.508 173.901 174.600 -0.320 0.000 1.363 83 S CA -0.400 57.631 58.200 -0.281 0.000 0.894 83 S CB -0.460 62.663 63.200 -0.129 0.000 1.519 83 S HN 0.282 nan 8.310 nan 0.000 0.470 84 Y N 1.383 121.628 120.300 -0.092 0.000 2.465 84 Y HA 0.090 4.641 4.550 0.001 0.000 0.331 84 Y C 2.040 177.955 175.900 0.025 0.000 1.102 84 Y CA -0.540 57.529 58.100 -0.051 0.000 1.358 84 Y CB -0.029 38.406 38.460 -0.041 0.000 1.213 84 Y HN 0.359 nan 8.280 nan 0.000 0.525 85 T N 2.203 116.835 114.554 0.131 0.000 2.821 85 T HA -0.256 4.095 4.350 0.001 0.000 0.267 85 T C 1.656 176.439 174.700 0.137 0.000 1.046 85 T CA 1.492 63.616 62.100 0.040 0.000 1.139 85 T CB -0.535 68.260 68.868 -0.122 0.000 0.871 85 T HN 0.782 nan 8.240 nan 0.000 0.454 86 Y N 2.702 123.117 120.300 0.191 0.000 2.069 86 Y HA -0.293 4.258 4.550 0.002 0.000 0.278 86 Y C 2.017 178.003 175.900 0.143 0.000 1.175 86 Y CA 1.874 60.074 58.100 0.166 0.000 1.134 86 Y CB -0.451 38.110 38.460 0.168 0.000 0.965 86 Y HN 0.146 nan 8.280 nan 0.000 0.498 87 D N -0.714 119.819 120.400 0.221 0.000 2.084 87 D HA -0.158 4.483 4.640 0.001 0.000 0.194 87 D C 2.168 178.460 176.300 -0.012 0.000 0.990 87 D CA 2.119 56.174 54.000 0.091 0.000 0.826 87 D CB -0.705 40.232 40.800 0.228 0.000 0.971 87 D HN 0.410 nan 8.370 nan 0.000 0.453 88 T N 1.801 116.375 114.554 0.033 0.000 2.624 88 T HA -0.159 4.192 4.350 0.001 0.000 0.268 88 T C 1.975 176.687 174.700 0.020 0.000 1.041 88 T CA 0.780 62.896 62.100 0.028 0.000 1.159 88 T CB -0.102 68.785 68.868 0.032 0.000 0.863 88 T HN 0.075 nan 8.240 nan 0.000 0.434 89 I N 1.105 121.652 120.570 -0.038 0.000 2.252 89 I HA -0.049 4.122 4.170 0.001 0.000 0.245 89 I C 2.421 178.514 176.117 -0.039 0.000 1.102 89 I CA 1.211 62.494 61.300 -0.029 0.000 1.385 89 I CB -1.040 36.913 38.000 -0.077 0.000 1.064 89 I HN 0.279 nan 8.210 nan 0.000 0.414 90 K N 1.119 121.396 120.400 -0.204 0.000 2.044 90 K HA -0.205 4.116 4.320 0.001 0.000 0.210 90 K C 2.144 178.703 176.600 -0.069 0.000 1.049 90 K CA 1.915 58.074 56.287 -0.214 0.000 0.927 90 K CB 0.021 32.269 32.500 -0.421 0.000 0.713 90 K HN 0.258 nan 8.250 nan 0.000 0.443 91 A N 0.351 123.154 122.820 -0.028 0.000 1.897 91 A HA -0.112 4.209 4.320 0.001 0.000 0.215 91 A C 1.982 179.610 177.584 0.073 0.000 1.181 91 A CA 1.037 53.086 52.037 0.019 0.000 0.620 91 A CB -0.727 18.288 19.000 0.026 0.000 0.821 91 A HN 0.474 nan 8.150 nan 0.000 0.443 92 F N 0.769 120.703 119.950 -0.026 0.000 2.102 92 F HA -0.178 4.350 4.527 0.002 0.000 0.298 92 F C 2.208 178.054 175.800 0.077 0.000 1.105 92 F CA 2.310 60.312 58.000 0.003 0.000 1.239 92 F CB -0.063 38.877 39.000 -0.100 0.000 0.991 92 F HN 0.167 nan 8.300 nan 0.000 0.474 93 K N 0.831 121.334 120.400 0.172 0.000 2.063 93 K HA -0.220 4.101 4.320 0.001 0.000 0.208 93 K C 1.909 178.517 176.600 0.013 0.000 1.048 93 K CA 1.985 58.328 56.287 0.092 0.000 0.928 93 K CB -0.453 32.088 32.500 0.068 0.000 0.713 93 K HN 0.359 nan 8.250 nan 0.000 0.442 94 E N -0.410 119.786 120.200 -0.008 0.000 2.219 94 E HA -0.189 4.162 4.350 0.001 0.000 0.198 94 E C 1.535 178.087 176.600 -0.080 0.000 0.998 94 E CA 1.108 57.487 56.400 -0.036 0.000 0.818 94 E CB 0.115 29.796 29.700 -0.032 0.000 0.741 94 E HN 0.293 nan 8.360 nan 0.000 0.477 95 Q N -0.749 118.979 119.800 -0.120 0.000 2.319 95 Q HA 0.057 4.398 4.340 0.001 0.000 0.202 95 Q C -0.060 175.616 176.000 -0.540 0.000 0.896 95 Q CA 0.523 56.161 55.803 -0.275 0.000 0.942 95 Q CB 0.767 29.334 28.738 -0.286 0.000 1.083 95 Q HN 0.373 nan 8.270 nan 0.000 0.510 96 H N -1.094 117.807 119.070 -0.282 0.000 2.712 96 H HA 0.249 4.806 4.556 0.002 0.000 0.226 96 H C 0.451 175.723 175.328 -0.094 0.000 1.422 96 H CA -0.203 55.711 56.048 -0.223 0.000 1.270 96 H CB 0.535 30.076 29.762 -0.368 0.000 1.891 96 H HN -0.075 nan 8.280 nan 0.000 0.518 97 K N 0.156 120.550 120.400 -0.010 0.000 2.283 97 K HA -0.051 4.270 4.320 0.001 0.000 0.202 97 K C 0.182 176.797 176.600 0.024 0.000 1.048 97 K CA 0.908 57.199 56.287 0.006 0.000 0.948 97 K CB 0.319 32.809 32.500 -0.017 0.000 0.742 97 K HN 0.434 nan 8.250 nan 0.000 0.458 98 D N 1.025 121.443 120.400 0.029 0.000 2.358 98 D HA -0.003 4.638 4.640 0.001 0.000 0.224 98 D C -0.065 176.273 176.300 0.064 0.000 1.123 98 D CA 0.250 54.272 54.000 0.037 0.000 0.833 98 D CB 0.486 41.301 40.800 0.025 0.000 0.946 98 D HN 0.093 nan 8.370 nan 0.000 0.505 99 S N -0.140 115.613 115.700 0.088 0.000 2.526 99 S HA 0.451 4.921 4.470 0.001 0.000 0.293 99 S C -0.500 174.162 174.600 0.103 0.000 1.092 99 S CA -0.917 57.355 58.200 0.121 0.000 0.980 99 S CB 3.109 66.418 63.200 0.183 0.000 1.048 99 S HN -0.115 nan 8.310 nan 0.000 0.483 100 E N 2.115 122.379 120.200 0.106 0.000 2.229 100 E HA 0.475 4.826 4.350 0.001 0.000 0.283 100 E C -1.126 175.489 176.600 0.025 0.000 1.030 100 E CA -0.367 56.054 56.400 0.035 0.000 0.836 100 E CB 0.519 30.266 29.700 0.078 0.000 1.068 100 E HN 0.673 nan 8.360 nan 0.000 0.401 101 L N 5.060 126.197 121.223 -0.144 0.000 2.317 101 L HA 0.450 4.790 4.340 0.001 0.000 0.281 101 L C -0.853 175.800 176.870 -0.362 0.000 1.024 101 L CA -0.958 53.827 54.840 -0.091 0.000 0.810 101 L CB 0.824 42.873 42.059 -0.017 0.000 1.240 101 L HN 0.624 nan 8.230 nan 0.000 0.427 102 Y N 2.027 122.309 120.300 -0.030 0.000 2.391 102 Y HA 0.442 4.992 4.550 0.001 0.000 0.341 102 Y C -0.704 175.174 175.900 -0.037 0.000 0.965 102 Y CA -0.477 57.598 58.100 -0.042 0.000 1.067 102 Y CB 2.293 40.724 38.460 -0.048 0.000 1.199 102 Y HN 0.327 nan 8.280 nan 0.000 0.450 103 F N 3.392 123.305 119.950 -0.061 0.000 2.460 103 F HA 0.644 5.171 4.527 0.001 0.000 0.341 103 F C -1.058 174.833 175.800 0.152 0.000 1.130 103 F CA -1.017 56.965 58.000 -0.029 0.000 0.962 103 F CB 0.874 39.769 39.000 -0.175 0.000 1.171 103 F HN 0.191 nan 8.300 nan 0.000 0.436 104 V N 7.691 127.534 119.914 -0.118 0.000 2.406 104 V HA 0.406 4.527 4.120 0.001 0.000 0.272 104 V C 0.156 176.442 176.094 0.319 0.000 1.043 104 V CA -0.333 62.016 62.300 0.081 0.000 0.915 104 V CB 0.802 32.542 31.823 -0.138 0.000 0.988 104 V HN 0.628 nan 8.190 nan 0.000 0.466 105 I N 1.943 122.758 120.570 0.408 0.000 2.934 105 I HA 0.989 5.159 4.170 0.001 0.000 0.306 105 I C 0.340 176.645 176.117 0.314 0.000 1.110 105 I CA -0.778 60.801 61.300 0.466 0.000 1.019 105 I CB 2.273 40.589 38.000 0.527 0.000 1.227 105 I HN 0.570 nan 8.210 nan 0.000 0.434 106 G N 1.338 110.328 108.800 0.317 0.000 2.522 106 G HA2 0.399 4.360 3.960 0.001 0.000 0.304 106 G HA3 0.399 4.360 3.960 0.001 0.000 0.304 106 G C 0.458 175.479 174.900 0.201 0.000 1.210 106 G CA -0.148 45.089 45.100 0.228 0.000 0.960 106 G HN 0.766 nan 8.290 nan 0.000 0.497 107 T N 0.781 115.425 114.554 0.150 0.000 2.649 107 T HA -0.228 4.123 4.350 0.001 0.000 0.268 107 T C 2.145 176.959 174.700 0.189 0.000 1.036 107 T CA 2.198 64.393 62.100 0.158 0.000 1.157 107 T CB -0.308 68.624 68.868 0.108 0.000 0.861 107 T HN 0.779 nan 8.240 nan 0.000 0.445 108 D N 0.907 121.406 120.400 0.165 0.000 2.149 108 D HA -0.164 4.477 4.640 0.001 0.000 0.198 108 D C 2.002 178.405 176.300 0.172 0.000 0.990 108 D CA 1.058 55.148 54.000 0.149 0.000 0.839 108 D CB -0.351 40.530 40.800 0.135 0.000 0.948 108 D HN 0.302 nan 8.370 nan 0.000 0.460 109 Q N -0.487 119.450 119.800 0.228 0.000 2.096 109 Q HA -0.094 4.246 4.340 0.001 0.000 0.197 109 Q C 2.144 178.194 176.000 0.084 0.000 0.964 109 Q CA 0.569 56.542 55.803 0.284 0.000 0.838 109 Q CB -0.762 28.253 28.738 0.461 0.000 0.906 109 Q HN 0.476 nan 8.270 nan 0.000 0.444 110 Y N 2.632 122.898 120.300 -0.058 0.000 2.151 110 Y HA -0.233 4.317 4.550 0.001 0.000 0.284 110 Y C 1.607 177.419 175.900 -0.147 0.000 1.166 110 Y CA 1.654 59.645 58.100 -0.182 0.000 1.163 110 Y CB -0.193 38.204 38.460 -0.105 0.000 0.974 110 Y HN 0.145 nan 8.280 nan 0.000 0.511 111 N N 0.403 119.063 118.700 -0.067 0.000 2.520 111 N HA -0.136 4.605 4.740 0.001 0.000 0.185 111 N C 0.760 176.192 175.510 -0.130 0.000 1.068 111 N CA 1.485 54.466 53.050 -0.115 0.000 0.911 111 N CB -0.255 38.246 38.487 0.025 0.000 0.961 111 N HN 0.790 nan 8.380 nan 0.000 0.446 112 Q N -0.806 118.938 119.800 -0.093 0.000 2.141 112 Q HA 0.276 4.617 4.340 0.001 0.000 0.248 112 Q C 0.975 176.939 176.000 -0.062 0.000 0.834 112 Q CA -0.115 55.673 55.803 -0.025 0.000 1.096 112 Q CB -0.092 28.705 28.738 0.099 0.000 1.189 112 Q HN 0.121 nan 8.270 nan 0.000 0.471 113 L N 1.605 122.616 121.223 -0.354 0.000 2.127 113 L HA -0.206 4.135 4.340 0.001 0.000 0.211 113 L C 2.612 179.316 176.870 -0.276 0.000 1.089 113 L CA 1.689 56.151 54.840 -0.629 0.000 0.757 113 L CB -0.292 41.240 42.059 -0.878 0.000 0.899 113 L HN 0.522 nan 8.230 nan 0.000 0.434 114 E N 1.124 121.220 120.200 -0.173 0.000 2.333 114 E HA -0.251 4.100 4.350 0.001 0.000 0.198 114 E C 1.295 177.919 176.600 0.039 0.000 1.007 114 E CA 1.248 57.605 56.400 -0.072 0.000 0.845 114 E CB -0.219 29.432 29.700 -0.081 0.000 0.766 114 E HN 0.491 nan 8.360 nan 0.000 0.507 115 K N -0.261 120.213 120.400 0.123 0.000 2.444 115 K HA 0.067 4.388 4.320 0.001 0.000 0.193 115 K C -0.241 176.546 176.600 0.311 0.000 1.024 115 K CA -0.220 56.179 56.287 0.187 0.000 1.077 115 K CB 0.039 32.641 32.500 0.169 0.000 0.833 115 K HN 0.015 nan 8.250 nan 0.000 0.517 116 W N 1.102 122.422 121.300 0.033 0.000 2.261 116 W HA 0.106 4.766 4.660 -0.000 0.000 0.323 116 W C 0.425 177.006 176.519 0.104 0.000 1.243 116 W CA -1.338 56.064 57.345 0.096 0.000 1.210 116 W CB -0.079 29.427 29.460 0.076 0.000 1.149 116 W HN 0.004 nan 8.180 nan 0.000 0.562 117 Y N 4.593 124.982 120.300 0.148 0.000 2.721 117 Y HA -0.097 4.454 4.550 0.001 0.000 0.329 117 Y C 0.929 176.836 175.900 0.011 0.000 1.211 117 Y CA 0.620 58.681 58.100 -0.065 0.000 1.512 117 Y CB 0.446 38.659 38.460 -0.412 0.000 1.249 117 Y HN 0.534 nan 8.280 nan 0.000 0.549 118 Q N 4.202 123.695 119.800 -0.512 0.000 2.457 118 Q HA -0.296 4.045 4.340 0.001 0.000 0.283 118 Q C 1.169 177.156 176.000 -0.022 0.000 1.234 118 Q CA 1.090 56.622 55.803 -0.451 0.000 0.877 118 Q CB -2.146 25.908 28.738 -1.139 0.000 1.250 118 Q HN 0.931 nan 8.270 nan 0.000 0.481 119 I N 0.524 121.132 120.570 0.064 0.000 2.335 119 I HA -0.218 3.953 4.170 0.001 0.000 0.251 119 I C 1.947 178.110 176.117 0.076 0.000 1.129 119 I CA 1.774 63.151 61.300 0.128 0.000 1.402 119 I CB 0.176 38.217 38.000 0.069 0.000 1.069 119 I HN 0.146 nan 8.210 nan 0.000 0.424 120 E N -0.241 119.953 120.200 -0.011 0.000 2.106 120 E HA -0.221 4.130 4.350 0.001 0.000 0.192 120 E C 2.233 178.750 176.600 -0.138 0.000 0.984 120 E CA 1.536 57.867 56.400 -0.115 0.000 0.806 120 E CB -0.510 29.049 29.700 -0.235 0.000 0.750 120 E HN 0.613 nan 8.360 nan 0.000 0.458 121 Y N 0.421 120.717 120.300 -0.007 0.000 2.184 121 Y HA -0.146 4.405 4.550 0.001 0.000 0.290 121 Y C 2.352 178.344 175.900 0.154 0.000 1.129 121 Y CA 0.689 58.834 58.100 0.074 0.000 1.144 121 Y CB -0.497 38.015 38.460 0.088 0.000 0.995 121 Y HN 0.025 nan 8.280 nan 0.000 0.513 122 L N 0.979 122.424 121.223 0.369 0.000 2.042 122 L HA -0.221 4.120 4.340 0.001 0.000 0.210 122 L C 1.893 178.865 176.870 0.170 0.000 1.076 122 L CA 1.859 56.873 54.840 0.290 0.000 0.749 122 L CB -0.654 41.622 42.059 0.362 0.000 0.893 122 L HN 0.066 nan 8.230 nan 0.000 0.432 123 K N -0.461 120.063 120.400 0.206 0.000 2.281 123 K HA -0.193 4.128 4.320 0.001 0.000 0.203 123 K C 1.815 178.457 176.600 0.070 0.000 1.046 123 K CA 1.704 58.100 56.287 0.180 0.000 0.938 123 K CB -0.124 32.456 32.500 0.134 0.000 0.737 123 K HN 0.540 nan 8.250 nan 0.000 0.458 124 E N -0.240 119.995 120.200 0.057 0.000 2.318 124 E HA 0.003 4.354 4.350 0.001 0.000 0.193 124 E C 1.621 178.228 176.600 0.013 0.000 0.998 124 E CA 0.613 57.030 56.400 0.029 0.000 0.859 124 E CB 0.205 29.927 29.700 0.036 0.000 0.812 124 E HN 0.293 nan 8.360 nan 0.000 0.492 125 M N 0.272 119.880 119.600 0.013 0.000 2.516 125 M HA 0.083 4.564 4.480 0.001 0.000 0.259 125 M C 0.521 176.763 176.300 -0.097 0.000 1.146 125 M CA 0.178 55.466 55.300 -0.021 0.000 1.122 125 M CB 0.921 33.522 32.600 0.002 0.000 1.341 125 M HN -0.070 nan 8.290 nan 0.000 0.478 126 V N -3.409 116.402 119.914 -0.172 0.000 3.074 126 V HA 0.578 4.699 4.120 0.001 0.000 0.314 126 V C -0.457 175.452 176.094 -0.308 0.000 1.117 126 V CA -0.744 61.383 62.300 -0.287 0.000 1.014 126 V CB 1.691 33.278 31.823 -0.394 0.000 1.057 126 V HN -0.067 nan 8.190 nan 0.000 0.438 127 T N 3.447 117.788 114.554 -0.354 0.000 2.738 127 T HA 0.547 4.898 4.350 0.001 0.000 0.298 127 T C -0.462 174.176 174.700 -0.103 0.000 0.962 127 T CA 0.259 62.233 62.100 -0.209 0.000 0.972 127 T CB -0.123 68.577 68.868 -0.279 0.000 0.928 127 T HN 0.455 nan 8.240 nan 0.000 0.474 128 F N 2.666 122.663 119.950 0.078 0.000 2.538 128 F HA 0.267 4.796 4.527 0.004 0.000 0.371 128 F C 0.560 176.440 175.800 0.133 0.000 1.087 128 F CA -0.294 57.786 58.000 0.133 0.000 1.250 128 F CB 0.526 39.582 39.000 0.093 0.000 1.110 128 F HN 0.175 nan 8.300 nan 0.000 0.570 129 V N 5.239 125.357 119.914 0.339 0.000 2.350 129 V HA 0.360 4.481 4.120 0.001 0.000 0.285 129 V C -0.553 175.640 176.094 0.165 0.000 1.014 129 V CA -0.747 61.674 62.300 0.202 0.000 0.831 129 V CB 1.419 33.333 31.823 0.151 0.000 1.000 129 V HN 0.451 nan 8.190 nan 0.000 0.433 130 V N 6.078 126.037 119.914 0.076 0.000 2.384 130 V HA 0.535 4.656 4.120 0.001 0.000 0.287 130 V C 0.009 176.097 176.094 -0.011 0.000 1.020 130 V CA -0.674 61.634 62.300 0.014 0.000 0.850 130 V CB 1.845 33.552 31.823 -0.193 0.000 0.987 130 V HN 0.702 nan 8.190 nan 0.000 0.436 131 V N 2.632 122.566 119.914 0.033 0.000 2.547 131 V HA 0.600 4.721 4.120 0.001 0.000 0.299 131 V C 0.203 176.318 176.094 0.036 0.000 1.040 131 V CA -1.019 61.299 62.300 0.030 0.000 0.913 131 V CB 1.815 33.667 31.823 0.049 0.000 0.992 131 V HN 0.923 nan 8.190 nan 0.000 0.449 132 N N 3.684 122.397 118.700 0.023 0.000 2.447 132 N HA 0.108 4.849 4.740 0.001 0.000 0.263 132 N C -0.424 175.121 175.510 0.059 0.000 1.226 132 N CA -0.173 52.895 53.050 0.030 0.000 0.906 132 N CB 1.089 39.586 38.487 0.017 0.000 1.060 132 N HN 0.911 nan 8.380 nan 0.000 0.468 133 R N 1.723 122.265 120.500 0.069 0.000 2.534 133 R HA 0.118 4.459 4.340 0.001 0.000 0.301 133 R C -0.842 175.495 176.300 0.061 0.000 0.961 133 R CA -0.343 55.804 56.100 0.078 0.000 0.871 133 R CB 0.731 31.096 30.300 0.108 0.000 1.170 133 R HN 0.566 nan 8.270 nan 0.000 0.446 134 D N 1.876 122.305 120.400 0.048 0.000 3.012 134 D HA -0.209 4.432 4.640 0.001 0.000 0.222 134 D C -0.815 175.505 176.300 0.032 0.000 1.167 134 D CA 1.878 55.900 54.000 0.037 0.000 0.854 134 D CB -0.588 40.236 40.800 0.040 0.000 1.107 134 D HN 0.766 nan 8.370 nan 0.000 0.421 135 K N -2.188 118.231 120.400 0.031 0.000 2.617 135 K HA 0.499 4.820 4.320 0.001 0.000 0.293 135 K C -0.196 176.417 176.600 0.021 0.000 1.034 135 K CA -0.801 55.501 56.287 0.025 0.000 0.884 135 K CB 0.477 32.993 32.500 0.027 0.000 1.541 135 K HN -0.219 nan 8.250 nan 0.000 0.409 136 N N -0.517 118.193 118.700 0.016 0.000 2.282 136 N HA 0.107 4.848 4.740 0.001 0.000 0.185 136 N C -0.923 174.592 175.510 0.009 0.000 1.099 136 N CA 0.006 53.064 53.050 0.013 0.000 0.878 136 N CB 1.248 39.742 38.487 0.011 0.000 0.993 136 N HN 0.467 nan 8.380 nan 0.000 0.481 137 S N -0.290 115.413 115.700 0.006 0.000 2.533 137 S HA 0.389 4.860 4.470 0.001 0.000 0.271 137 S C -2.075 172.517 174.600 -0.012 0.000 1.143 137 S CA -0.662 57.536 58.200 -0.004 0.000 0.891 137 S CB 1.338 64.536 63.200 -0.004 0.000 1.105 137 S HN 0.016 nan 8.310 nan 0.000 0.468 138 Q N 2.378 122.158 119.800 -0.034 0.000 2.333 138 Q HA 0.533 4.874 4.340 0.001 0.000 0.267 138 Q C -1.241 174.703 176.000 -0.094 0.000 1.012 138 Q CA -0.270 55.490 55.803 -0.071 0.000 0.824 138 Q CB 1.048 29.716 28.738 -0.117 0.000 1.290 138 Q HN 0.735 nan 8.270 nan 0.000 0.449 139 N N 1.583 120.234 118.700 -0.082 0.000 2.479 139 N HA 0.591 5.332 4.740 0.001 0.000 0.285 139 N C -1.084 174.348 175.510 -0.130 0.000 1.075 139 N CA -0.524 52.485 53.050 -0.069 0.000 0.967 139 N CB 1.513 39.993 38.487 -0.012 0.000 1.137 139 N HN 0.468 nan 8.380 nan 0.000 0.472 140 V N -1.208 118.640 119.914 -0.110 0.000 3.102 140 V HA 0.520 4.641 4.120 0.001 0.000 0.312 140 V C -0.168 175.937 176.094 0.019 0.000 1.135 140 V CA -1.180 61.063 62.300 -0.094 0.000 1.022 140 V CB 1.641 33.342 31.823 -0.203 0.000 1.056 140 V HN 0.729 nan 8.190 nan 0.000 0.436 141 E N 2.171 122.421 120.200 0.083 0.000 2.422 141 E HA 0.048 4.398 4.350 0.001 0.000 0.260 141 E C 0.902 177.532 176.600 0.050 0.000 1.108 141 E CA 0.210 56.650 56.400 0.067 0.000 0.943 141 E CB 0.288 30.036 29.700 0.080 0.000 0.961 141 E HN 0.812 nan 8.360 nan 0.000 0.443 142 N N 1.829 120.552 118.700 0.038 0.000 2.205 142 N HA -0.258 4.483 4.740 0.001 0.000 0.186 142 N C 1.509 177.045 175.510 0.043 0.000 1.015 142 N CA 1.535 54.605 53.050 0.033 0.000 0.862 142 N CB -0.309 38.192 38.487 0.024 0.000 0.986 142 N HN 0.556 nan 8.380 nan 0.000 0.429 143 A N 0.535 123.385 122.820 0.052 0.000 2.119 143 A HA 0.122 4.443 4.320 0.001 0.000 0.217 143 A C 1.416 179.052 177.584 0.085 0.000 1.153 143 A CA 0.361 52.434 52.037 0.059 0.000 0.692 143 A CB -0.145 18.889 19.000 0.058 0.000 0.799 143 A HN 0.352 nan 8.150 nan 0.000 0.458 144 M N -1.163 118.496 119.600 0.099 0.000 2.753 144 M HA 0.556 5.037 4.480 0.001 0.000 0.299 144 M C -1.005 175.348 176.300 0.089 0.000 1.219 144 M CA -0.452 54.925 55.300 0.127 0.000 0.900 144 M CB 1.559 34.250 32.600 0.152 0.000 1.628 144 M HN -0.017 nan 8.290 nan 0.000 0.502 145 I N 1.020 121.651 120.570 0.101 0.000 2.389 145 I HA 0.486 4.657 4.170 0.001 0.000 0.288 145 I C -0.421 175.710 176.117 0.023 0.000 0.999 145 I CA -0.666 60.674 61.300 0.067 0.000 1.129 145 I CB 1.858 39.917 38.000 0.098 0.000 1.288 145 I HN 0.718 nan 8.210 nan 0.000 0.444 146 A N 8.044 130.855 122.820 -0.014 0.000 2.274 146 A HA 0.756 5.077 4.320 0.001 0.000 0.309 146 A C -0.455 177.115 177.584 -0.023 0.000 1.226 146 A CA -0.407 51.603 52.037 -0.045 0.000 0.853 146 A CB 0.428 19.384 19.000 -0.073 0.000 1.146 146 A HN 0.599 nan 8.150 nan 0.000 0.518 147 I N 2.462 123.021 120.570 -0.018 0.000 2.389 147 I HA 0.254 4.425 4.170 0.001 0.000 0.288 147 I C 0.092 176.205 176.117 -0.006 0.000 0.999 147 I CA -0.182 61.112 61.300 -0.010 0.000 1.129 147 I CB 1.564 39.561 38.000 -0.005 0.000 1.288 147 I HN 0.797 nan 8.210 nan 0.000 0.444 148 Q N 7.045 126.843 119.800 -0.004 0.000 2.294 148 Q HA 0.508 4.849 4.340 0.001 0.000 0.257 148 Q C -0.835 175.172 176.000 0.012 0.000 0.955 148 Q CA -0.375 55.429 55.803 0.002 0.000 0.936 148 Q CB 1.286 30.022 28.738 -0.002 0.000 1.188 148 Q HN 0.708 nan 8.270 nan 0.000 0.420 149 I N 1.098 121.681 120.570 0.022 0.000 2.693 149 I HA 0.663 4.833 4.170 0.001 0.000 0.303 149 I C -2.502 173.633 176.117 0.031 0.000 1.025 149 I CA -3.219 58.101 61.300 0.032 0.000 1.086 149 I CB 1.716 39.745 38.000 0.049 0.000 1.268 149 I HN 0.420 nan 8.210 nan 0.000 0.440 150 P HA 0.045 nan 4.420 nan 0.000 0.263 150 P C -0.809 176.511 177.300 0.033 0.000 1.195 150 P CA -0.083 63.033 63.100 0.027 0.000 0.762 150 P CB 0.376 32.093 31.700 0.027 0.000 0.799 151 R N 3.160 123.676 120.500 0.027 0.000 2.458 151 R HA 0.198 4.538 4.340 0.001 0.000 0.303 151 R C -1.109 175.206 176.300 0.024 0.000 1.013 151 R CA 0.195 56.312 56.100 0.028 0.000 1.026 151 R CB -0.087 30.227 30.300 0.022 0.000 0.948 151 R HN 0.248 nan 8.270 nan 0.000 0.417 152 V N 5.133 125.064 119.914 0.028 0.000 2.419 152 V HA 0.109 4.229 4.120 0.001 0.000 0.287 152 V C -1.009 175.084 176.094 -0.002 0.000 1.017 152 V CA -0.860 61.449 62.300 0.015 0.000 0.844 152 V CB 1.716 33.554 31.823 0.026 0.000 1.011 152 V HN 0.751 nan 8.190 nan 0.000 0.429 153 D N 5.443 125.832 120.400 -0.017 0.000 2.713 153 D HA 0.385 5.026 4.640 0.001 0.000 0.229 153 D C -0.127 176.124 176.300 -0.082 0.000 1.136 153 D CA 0.445 54.427 54.000 -0.031 0.000 1.010 153 D CB 0.224 41.013 40.800 -0.017 0.000 1.084 153 D HN 0.409 nan 8.370 nan 0.000 0.495 154 I N 0.682 121.164 120.570 -0.146 0.000 2.474 154 I HA 0.293 4.464 4.170 0.001 0.000 0.294 154 I C 0.349 176.200 176.117 -0.443 0.000 1.005 154 I CA -0.735 60.378 61.300 -0.313 0.000 1.113 154 I CB 1.812 39.563 38.000 -0.416 0.000 1.289 154 I HN 0.022 nan 8.210 nan 0.000 0.436 155 S N 2.546 118.017 115.700 -0.382 0.000 2.634 155 S HA 0.405 4.876 4.470 0.001 0.000 0.296 155 S C 0.429 174.974 174.600 -0.092 0.000 1.104 155 S CA -0.639 57.459 58.200 -0.170 0.000 0.920 155 S CB 1.892 65.074 63.200 -0.031 0.000 1.111 155 S HN 0.502 nan 8.310 nan 0.000 0.493 156 S N 1.124 116.961 115.700 0.228 0.000 2.382 156 S HA -0.084 4.387 4.470 0.001 0.000 0.228 156 S C 1.806 176.405 174.600 -0.001 0.000 1.027 156 S CA 1.925 60.246 58.200 0.202 0.000 0.991 156 S CB -0.822 62.502 63.200 0.207 0.000 0.823 156 S HN 0.863 nan 8.310 nan 0.000 0.469 157 T N 2.621 117.171 114.554 -0.007 0.000 2.684 157 T HA -0.164 4.186 4.350 0.001 0.000 0.267 157 T C 1.777 176.441 174.700 -0.060 0.000 1.036 157 T CA 1.629 63.704 62.100 -0.042 0.000 1.148 157 T CB -0.393 68.463 68.868 -0.020 0.000 0.863 157 T HN 0.413 nan 8.240 nan 0.000 0.436 158 M N 0.725 120.289 119.600 -0.060 0.000 2.108 158 M HA -0.132 4.349 4.480 0.001 0.000 0.261 158 M C 1.803 178.062 176.300 -0.069 0.000 1.066 158 M CA 1.777 57.037 55.300 -0.066 0.000 1.107 158 M CB -0.286 32.260 32.600 -0.089 0.000 1.356 158 M HN 0.114 nan 8.290 nan 0.000 0.406 159 I N 0.569 121.091 120.570 -0.080 0.000 2.179 159 I HA -0.271 3.900 4.170 0.001 0.000 0.242 159 I C 2.456 178.500 176.117 -0.122 0.000 1.088 159 I CA 1.660 62.918 61.300 -0.070 0.000 1.357 159 I CB -1.625 36.360 38.000 -0.025 0.000 1.051 159 I HN 0.421 nan 8.210 nan 0.000 0.409 160 R N 0.271 120.622 120.500 -0.249 0.000 2.081 160 R HA -0.220 4.121 4.340 0.001 0.000 0.235 160 R C 2.261 178.517 176.300 -0.074 0.000 1.131 160 R CA 1.292 57.216 56.100 -0.294 0.000 0.960 160 R CB -0.401 29.670 30.300 -0.382 0.000 0.856 160 R HN 0.324 nan 8.270 nan 0.000 0.436 161 Q N 1.270 121.036 119.800 -0.056 0.000 2.030 161 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 161 Q C 1.960 177.959 176.000 -0.002 0.000 0.986 161 Q CA 1.774 57.566 55.803 -0.018 0.000 0.843 161 Q CB -0.072 28.653 28.738 -0.021 0.000 0.904 161 Q HN 0.187 nan 8.270 nan 0.000 0.420 162 R N -0.951 119.545 120.500 -0.008 0.000 2.091 162 R HA -0.113 4.228 4.340 0.001 0.000 0.238 162 R C 2.321 178.635 176.300 0.024 0.000 1.136 162 R CA 1.543 57.646 56.100 0.005 0.000 0.959 162 R CB -0.554 29.746 30.300 0.000 0.000 0.856 162 R HN 0.165 nan 8.270 nan 0.000 0.437 163 V N 0.993 120.932 119.914 0.043 0.000 2.343 163 V HA -0.278 3.843 4.120 0.001 0.000 0.247 163 V C 2.493 178.627 176.094 0.067 0.000 1.051 163 V CA 2.203 64.549 62.300 0.077 0.000 1.036 163 V CB -0.534 31.388 31.823 0.164 0.000 0.654 163 V HN 0.510 nan 8.190 nan 0.000 0.451 164 S N -0.206 115.534 115.700 0.067 0.000 2.383 164 S HA -0.254 4.217 4.470 0.001 0.000 0.227 164 S C 1.843 176.463 174.600 0.032 0.000 1.026 164 S CA 1.662 59.895 58.200 0.054 0.000 0.981 164 S CB -0.522 62.712 63.200 0.057 0.000 0.818 164 S HN 0.652 nan 8.310 nan 0.000 0.472 165 E N 1.219 121.434 120.200 0.025 0.000 2.204 165 E HA 0.097 4.448 4.350 0.001 0.000 0.195 165 E C 1.339 177.948 176.600 0.015 0.000 0.990 165 E CA 0.661 57.071 56.400 0.016 0.000 0.821 165 E CB -0.550 29.157 29.700 0.012 0.000 0.750 165 E HN 0.801 nan 8.360 nan 0.000 0.477 166 G N 1.159 109.971 108.800 0.019 0.000 2.132 166 G HA2 -0.323 3.638 3.960 0.001 0.000 0.234 166 G HA3 -0.323 3.638 3.960 0.001 0.000 0.234 166 G C 0.070 174.978 174.900 0.013 0.000 0.989 166 G CA 0.312 45.421 45.100 0.015 0.000 0.676 166 G HN 0.194 nan 8.290 nan 0.000 0.522 167 K N 0.967 121.376 120.400 0.015 0.000 2.172 167 K HA 0.554 4.875 4.320 0.001 0.000 0.276 167 K C 1.077 177.686 176.600 0.015 0.000 1.013 167 K CA 0.159 56.453 56.287 0.012 0.000 0.913 167 K CB 0.818 33.323 32.500 0.008 0.000 1.055 167 K HN 0.275 nan 8.250 nan 0.000 0.461 168 S N 3.304 119.012 115.700 0.013 0.000 2.563 168 S HA 0.003 4.474 4.470 0.001 0.000 0.284 168 S C 0.780 175.391 174.600 0.018 0.000 1.331 168 S CA -0.207 58.002 58.200 0.016 0.000 1.047 168 S CB 0.066 63.273 63.200 0.012 0.000 0.859 168 S HN 0.590 nan 8.310 nan 0.000 0.514 169 I N 1.119 121.705 120.570 0.026 0.000 3.833 169 I HA 0.368 4.538 4.170 0.001 0.000 0.328 169 I C 0.399 176.535 176.117 0.031 0.000 1.554 169 I CA -0.714 60.603 61.300 0.028 0.000 1.116 169 I CB -0.104 37.923 38.000 0.046 0.000 1.182 169 I HN 0.595 nan 8.210 nan 0.000 0.459 170 Q N 1.867 121.682 119.800 0.024 0.000 2.333 170 Q HA 0.104 4.445 4.340 0.001 0.000 0.299 170 Q C 1.212 177.225 176.000 0.021 0.000 1.067 170 Q CA 1.520 57.337 55.803 0.023 0.000 0.943 170 Q CB 0.872 29.620 28.738 0.017 0.000 1.233 170 Q HN 0.414 nan 8.270 nan 0.000 0.401 171 V N 1.701 121.629 119.914 0.024 0.000 0.421 171 V HA -0.479 3.642 4.120 0.001 0.000 0.092 171 V C 1.501 177.612 176.094 0.029 0.000 2.633 171 V CA 2.172 64.485 62.300 0.023 0.000 3.758 171 V CB -1.850 29.982 31.823 0.015 0.000 1.024 171 V HN 0.882 nan 8.190 nan 0.000 1.077 172 L N 0.481 121.718 121.223 0.023 0.000 2.127 172 L HA 0.025 4.365 4.340 0.001 0.000 0.211 172 L C 1.087 177.994 176.870 0.062 0.000 1.089 172 L CA 1.869 56.718 54.840 0.015 0.000 0.757 172 L CB -0.435 41.617 42.059 -0.010 0.000 0.899 172 L HN 0.703 nan 8.230 nan 0.000 0.434 173 V N -4.938 115.021 119.914 0.076 0.000 2.960 173 V HA 0.595 4.716 4.120 0.001 0.000 0.315 173 V C -2.638 173.495 176.094 0.065 0.000 1.087 173 V CA -2.588 59.773 62.300 0.102 0.000 0.982 173 V CB 1.386 33.283 31.823 0.123 0.000 1.039 173 V HN -0.201 nan 8.190 nan 0.000 0.437 174 P HA 0.193 nan 4.420 nan 0.000 0.270 174 P C 0.539 177.855 177.300 0.028 0.000 1.223 174 P CA -0.219 62.896 63.100 0.025 0.000 0.785 174 P CB 0.623 32.321 31.700 -0.003 0.000 0.923 175 K N 1.296 121.707 120.400 0.019 0.000 2.032 175 K HA -0.179 4.142 4.320 0.001 0.000 0.209 175 K C 1.955 178.573 176.600 0.030 0.000 1.048 175 K CA 2.300 58.601 56.287 0.023 0.000 0.927 175 K CB -0.540 31.968 32.500 0.014 0.000 0.712 175 K HN 0.548 nan 8.250 nan 0.000 0.441 176 S N 0.231 115.940 115.700 0.015 0.000 2.372 176 S HA -0.176 4.295 4.470 0.001 0.000 0.227 176 S C 2.054 176.687 174.600 0.056 0.000 1.044 176 S CA 1.835 60.044 58.200 0.016 0.000 1.050 176 S CB -0.920 62.262 63.200 -0.030 0.000 0.901 176 S HN 0.148 nan 8.310 nan 0.000 0.447 177 V N 2.411 122.356 119.914 0.052 0.000 2.379 177 V HA -0.117 4.004 4.120 0.001 0.000 0.245 177 V C 2.815 178.998 176.094 0.149 0.000 1.044 177 V CA 1.955 64.321 62.300 0.110 0.000 1.036 177 V CB -0.945 30.928 31.823 0.082 0.000 0.664 177 V HN 0.600 nan 8.190 nan 0.000 0.453 178 E N 0.717 120.977 120.200 0.101 0.000 2.049 178 E HA -0.291 4.060 4.350 0.001 0.000 0.198 178 E C 2.070 178.715 176.600 0.075 0.000 1.007 178 E CA 1.825 58.276 56.400 0.085 0.000 0.809 178 E CB -0.104 29.631 29.700 0.059 0.000 0.749 178 E HN 0.585 nan 8.360 nan 0.000 0.450 179 N N -0.273 118.472 118.700 0.074 0.000 2.166 179 N HA -0.181 4.560 4.740 0.001 0.000 0.186 179 N C 1.621 177.175 175.510 0.073 0.000 1.019 179 N CA 1.073 54.159 53.050 0.061 0.000 0.856 179 N CB -0.585 37.936 38.487 0.058 0.000 0.993 179 N HN 0.319 nan 8.380 nan 0.000 0.426 180 Y N 1.551 121.843 120.300 -0.013 0.000 2.163 180 Y HA -0.016 4.535 4.550 0.001 0.000 0.288 180 Y C 2.214 178.079 175.900 -0.059 0.000 1.136 180 Y CA 1.158 59.242 58.100 -0.026 0.000 1.147 180 Y CB -0.431 38.020 38.460 -0.015 0.000 0.987 180 Y HN -0.058 nan 8.280 nan 0.000 0.509 181 I N 0.374 120.925 120.570 -0.032 0.000 2.163 181 I HA -0.361 3.809 4.170 0.001 0.000 0.243 181 I C 2.575 178.587 176.117 -0.175 0.000 1.085 181 I CA 1.990 63.211 61.300 -0.132 0.000 1.347 181 I CB -0.433 37.609 38.000 0.071 0.000 1.044 181 I HN 0.187 nan 8.210 nan 0.000 0.408 182 K N 1.069 121.417 120.400 -0.087 0.000 1.985 182 K HA -0.152 4.169 4.320 0.001 0.000 0.210 182 K C 2.152 178.678 176.600 -0.124 0.000 1.047 182 K CA 1.751 57.991 56.287 -0.079 0.000 0.932 182 K CB -0.527 31.956 32.500 -0.030 0.000 0.716 182 K HN 0.326 nan 8.250 nan 0.000 0.439 183 G N 0.763 109.483 108.800 -0.132 0.000 2.450 183 G HA2 -0.211 3.750 3.960 0.001 0.000 0.220 183 G HA3 -0.211 3.750 3.960 0.001 0.000 0.220 183 G C 1.180 175.947 174.900 -0.221 0.000 1.130 183 G CA 0.638 45.653 45.100 -0.142 0.000 0.760 183 G HN 0.356 nan 8.290 nan 0.000 0.557 184 E N 0.184 120.156 120.200 -0.381 0.000 2.478 184 E HA 0.109 4.460 4.350 0.001 0.000 0.194 184 E C 1.884 178.263 176.600 -0.367 0.000 1.045 184 E CA 0.537 56.664 56.400 -0.456 0.000 0.868 184 E CB -0.120 29.075 29.700 -0.842 0.000 0.885 184 E HN 0.405 nan 8.360 nan 0.000 0.505 185 G N 2.104 110.730 108.800 -0.289 0.000 2.225 185 G HA2 -0.300 3.661 3.960 0.001 0.000 0.267 185 G HA3 -0.300 3.661 3.960 0.001 0.000 0.267 185 G C 0.316 175.044 174.900 -0.287 0.000 1.024 185 G CA 0.294 45.260 45.100 -0.223 0.000 0.784 185 G HN 0.213 nan 8.290 nan 0.000 0.507 186 L N -1.130 119.828 121.223 -0.442 0.000 2.485 186 L HA 0.230 4.571 4.340 0.001 0.000 0.275 186 L C 1.654 178.220 176.870 -0.506 0.000 1.207 186 L CA -0.036 54.387 54.840 -0.695 0.000 0.855 186 L CB 0.017 41.420 42.059 -1.093 0.000 1.114 186 L HN 0.418 nan 8.230 nan 0.000 0.485 187 Y N -0.723 119.550 120.300 -0.046 0.000 4.881 187 Y HA -0.284 4.268 4.550 0.002 0.000 0.241 187 Y C 0.852 176.744 175.900 -0.013 0.000 0.985 187 Y CA 0.518 58.613 58.100 -0.008 0.000 1.976 187 Y CB -2.370 36.099 38.460 0.015 0.000 1.528 187 Y HN 0.605 nan 8.280 nan 0.000 0.581 188 E N 0.000 120.223 120.200 0.039 0.000 2.725 188 E HA 0.000 4.351 4.350 0.001 0.000 0.291 188 E CA 0.000 56.413 56.400 0.022 0.000 0.976 188 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440