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 3abl_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.493 177.584 -0.152 0.000 1.274 2 A CA 0.000 51.910 52.037 -0.211 0.000 0.836 2 A CB 0.000 18.876 19.000 -0.207 0.000 0.831 3 Y N -0.621 119.665 120.300 -0.023 0.000 2.621 3 Y HA 0.858 5.408 4.550 0.000 0.000 0.334 3 Y C -2.687 173.199 175.900 -0.023 0.000 1.074 3 Y CA -3.368 54.716 58.100 -0.027 0.000 1.149 3 Y CB -0.158 38.292 38.460 -0.016 0.000 1.302 3 Y HN 0.412 nan 8.280 nan 0.000 0.501 4 P HA 0.121 nan 4.420 nan 0.000 0.266 4 P C -0.345 177.009 177.300 0.090 0.000 1.195 4 P CA 0.467 63.607 63.100 0.067 0.000 0.768 4 P CB 0.274 32.013 31.700 0.064 0.000 0.838 5 M N -1.781 117.831 119.600 0.021 0.000 2.856 5 M HA -0.272 4.208 4.480 0.000 0.000 0.189 5 M C 0.318 176.628 176.300 0.018 0.000 0.612 5 M CA 0.831 56.145 55.300 0.024 0.000 0.673 5 M CB -1.647 30.984 32.600 0.051 0.000 2.440 5 M HN 0.504 nan 8.290 nan 0.000 0.437 6 Q N 1.128 120.871 119.800 -0.095 0.000 2.361 6 Q HA 0.227 4.567 4.340 0.000 0.000 0.276 6 Q C 0.738 176.664 176.000 -0.123 0.000 1.022 6 Q CA 0.098 55.780 55.803 -0.202 0.000 0.898 6 Q CB 0.744 29.056 28.738 -0.709 0.000 1.246 6 Q HN 0.605 nan 8.270 nan 0.000 0.410 7 L N 2.373 123.563 121.223 -0.056 0.000 2.362 7 L HA 0.347 4.687 4.340 0.000 0.000 0.204 7 L C 1.062 177.872 176.870 -0.099 0.000 1.060 7 L CA 0.502 55.316 54.840 -0.044 0.000 0.827 7 L CB 0.158 42.231 42.059 0.022 0.000 1.027 7 L HN 0.766 nan 8.230 nan 0.000 0.474 8 G N -1.155 107.590 108.800 -0.091 0.000 3.119 8 G HA2 0.414 4.374 3.960 0.000 0.000 0.206 8 G HA3 0.414 4.374 3.960 0.000 0.000 0.206 8 G C -0.950 173.823 174.900 -0.212 0.000 1.313 8 G CA -0.656 44.348 45.100 -0.159 0.000 1.010 8 G HN -0.163 nan 8.290 nan 0.000 0.578 9 F N 1.059 120.973 119.950 -0.061 0.000 2.506 9 F HA 0.171 4.698 4.527 0.000 0.000 0.351 9 F C 1.450 177.240 175.800 -0.018 0.000 1.136 9 F CA -0.102 57.856 58.000 -0.070 0.000 1.298 9 F CB 0.649 39.603 39.000 -0.076 0.000 1.145 9 F HN 0.235 nan 8.300 nan 0.000 0.593 10 Q N 1.759 121.679 119.800 0.199 0.000 2.369 10 Q HA -0.055 4.285 4.340 0.000 0.000 0.295 10 Q C -0.757 175.353 176.000 0.184 0.000 1.075 10 Q CA -0.184 55.724 55.803 0.174 0.000 0.941 10 Q CB 0.263 29.079 28.738 0.130 0.000 1.260 10 Q HN 0.438 nan 8.270 nan 0.000 0.417 11 D N 0.932 121.451 120.400 0.198 0.000 2.455 11 D HA 0.157 4.797 4.640 0.000 0.000 0.241 11 D C -0.384 175.961 176.300 0.074 0.000 1.138 11 D CA 0.185 54.266 54.000 0.134 0.000 0.877 11 D CB 0.605 41.483 40.800 0.130 0.000 1.187 11 D HN 0.565 nan 8.370 nan 0.000 0.451 12 A N 2.182 125.011 122.820 0.015 0.000 2.498 12 A HA 0.298 4.618 4.320 0.000 0.000 0.239 12 A C 0.943 178.493 177.584 -0.057 0.000 1.068 12 A CA 0.155 52.165 52.037 -0.046 0.000 0.766 12 A CB 0.331 19.283 19.000 -0.080 0.000 1.003 12 A HN 0.575 nan 8.150 nan 0.000 0.497 13 T N 0.375 114.851 114.554 -0.129 0.000 3.016 13 T HA 0.241 4.591 4.350 0.000 0.000 0.271 13 T C 0.360 174.927 174.700 -0.221 0.000 0.968 13 T CA 0.612 62.576 62.100 -0.227 0.000 0.891 13 T CB -0.128 68.447 68.868 -0.488 0.000 1.149 13 T HN 1.087 nan 8.240 nan 0.000 0.524 14 S N 0.502 116.107 115.700 -0.160 0.000 2.569 14 S HA 0.554 5.024 4.470 0.000 0.000 0.280 14 S C -2.733 171.816 174.600 -0.086 0.000 1.111 14 S CA -1.372 56.753 58.200 -0.124 0.000 0.887 14 S CB 2.370 65.494 63.200 -0.127 0.000 1.095 14 S HN -0.266 nan 8.310 nan 0.000 0.476 15 P HA -0.063 nan 4.420 nan 0.000 0.216 15 P C 1.358 178.636 177.300 -0.038 0.000 1.150 15 P CA 0.782 63.862 63.100 -0.034 0.000 0.843 15 P CB 0.059 31.744 31.700 -0.025 0.000 0.787 16 I N -1.675 118.861 120.570 -0.056 0.000 2.286 16 I HA -0.169 4.001 4.170 0.000 0.000 0.245 16 I C 2.119 178.180 176.117 -0.094 0.000 1.104 16 I CA 1.533 62.794 61.300 -0.065 0.000 1.397 16 I CB -0.962 36.998 38.000 -0.068 0.000 1.072 16 I HN 0.041 nan 8.210 nan 0.000 0.417 17 M N 1.246 120.776 119.600 -0.117 0.000 2.149 17 M HA -0.211 4.269 4.480 0.000 0.000 0.261 17 M C 1.982 178.180 176.300 -0.170 0.000 1.064 17 M CA 1.772 56.972 55.300 -0.167 0.000 1.102 17 M CB -0.526 31.972 32.600 -0.169 0.000 1.369 17 M HN 0.157 nan 8.290 nan 0.000 0.408 18 E N -0.627 119.502 120.200 -0.117 0.000 2.058 18 E HA -0.270 4.080 4.350 0.000 0.000 0.194 18 E C 1.996 178.510 176.600 -0.143 0.000 0.997 18 E CA 1.579 57.902 56.400 -0.129 0.000 0.801 18 E CB -0.287 29.408 29.700 -0.009 0.000 0.746 18 E HN 0.548 nan 8.360 nan 0.000 0.450 19 E N 0.976 121.169 120.200 -0.011 0.000 2.085 19 E HA -0.164 4.186 4.350 0.000 0.000 0.194 19 E C 1.947 178.570 176.600 0.039 0.000 0.994 19 E CA 0.903 57.343 56.400 0.067 0.000 0.801 19 E CB -0.123 29.591 29.700 0.025 0.000 0.743 19 E HN 0.205 nan 8.360 nan 0.000 0.453 20 L N -0.180 121.009 121.223 -0.058 0.000 2.141 20 L HA -0.146 4.194 4.340 0.000 0.000 0.209 20 L C 2.324 179.167 176.870 -0.045 0.000 1.094 20 L CA 0.633 55.450 54.840 -0.039 0.000 0.763 20 L CB -0.356 41.584 42.059 -0.199 0.000 0.908 20 L HN 0.223 nan 8.230 nan 0.000 0.437 21 L N -1.161 119.946 121.223 -0.193 0.000 2.046 21 L HA -0.217 4.123 4.340 0.000 0.000 0.208 21 L C 2.784 179.643 176.870 -0.018 0.000 1.077 21 L CA 1.023 55.782 54.840 -0.135 0.000 0.747 21 L CB -0.859 41.038 42.059 -0.271 0.000 0.896 21 L HN 0.364 nan 8.230 nan 0.000 0.432 22 H N -1.030 118.128 119.070 0.147 0.000 2.389 22 H HA -0.176 4.380 4.556 0.000 0.000 0.299 22 H C 2.045 177.486 175.328 0.188 0.000 1.081 22 H CA 1.538 57.672 56.048 0.143 0.000 1.345 22 H CB -0.504 29.318 29.762 0.101 0.000 1.393 22 H HN 0.328 nan 8.280 nan 0.000 0.520 23 F N 1.302 121.358 119.950 0.177 0.000 2.186 23 F HA -0.184 4.343 4.527 0.000 0.000 0.299 23 F C 2.832 178.768 175.800 0.227 0.000 1.090 23 F CA 1.385 59.487 58.000 0.171 0.000 1.307 23 F CB -0.213 38.851 39.000 0.108 0.000 1.019 23 F HN 0.187 nan 8.300 nan 0.000 0.489 24 H N 0.149 119.203 119.070 -0.026 0.000 2.321 24 H HA -0.164 4.392 4.556 0.000 0.000 0.300 24 H C 1.571 176.881 175.328 -0.031 0.000 1.087 24 H CA 1.994 58.011 56.048 -0.052 0.000 1.319 24 H CB -0.338 29.581 29.762 0.262 0.000 1.379 24 H HN 0.228 nan 8.280 nan 0.000 0.501 25 D N -0.279 120.111 120.400 -0.017 0.000 2.133 25 D HA -0.209 4.431 4.640 0.000 0.000 0.192 25 D C 2.165 178.428 176.300 -0.063 0.000 1.001 25 D CA 1.789 55.767 54.000 -0.036 0.000 0.844 25 D CB -0.702 40.179 40.800 0.134 0.000 0.944 25 D HN 0.635 nan 8.370 nan 0.000 0.447 26 H N -0.042 118.954 119.070 -0.123 0.000 2.353 26 H HA -0.045 4.511 4.556 0.000 0.000 0.300 26 H C 1.727 176.929 175.328 -0.210 0.000 1.090 26 H CA 2.391 58.370 56.048 -0.116 0.000 1.327 26 H CB -0.153 29.576 29.762 -0.055 0.000 1.383 26 H HN -0.026 nan 8.280 nan 0.000 0.508 27 T N 0.913 115.190 114.554 -0.462 0.000 2.857 27 T HA -0.083 4.267 4.350 0.000 0.000 0.266 27 T C 1.931 176.381 174.700 -0.416 0.000 1.048 27 T CA 1.046 62.836 62.100 -0.517 0.000 1.139 27 T CB -0.305 68.225 68.868 -0.563 0.000 0.874 27 T HN 0.221 nan 8.240 nan 0.000 0.455 28 L N 0.954 121.893 121.223 -0.473 0.000 2.141 28 L HA 0.204 4.544 4.340 0.000 0.000 0.209 28 L C 2.263 178.976 176.870 -0.261 0.000 1.094 28 L CA 1.431 55.983 54.840 -0.480 0.000 0.763 28 L CB -0.649 41.034 42.059 -0.628 0.000 0.908 28 L HN 0.226 nan 8.230 nan 0.000 0.437 29 M N -1.010 118.512 119.600 -0.131 0.000 2.080 29 M HA -0.252 4.228 4.480 0.000 0.000 0.260 29 M C 2.164 178.449 176.300 -0.024 0.000 1.068 29 M CA 2.060 57.372 55.300 0.020 0.000 1.109 29 M CB -0.174 32.409 32.600 -0.028 0.000 1.342 29 M HN 0.328 nan 8.290 nan 0.000 0.405 30 I N -0.635 119.844 120.570 -0.152 0.000 2.179 30 I HA -0.289 3.881 4.170 0.000 0.000 0.242 30 I C 2.276 178.330 176.117 -0.105 0.000 1.088 30 I CA 1.120 62.337 61.300 -0.139 0.000 1.357 30 I CB -0.620 37.248 38.000 -0.219 0.000 1.051 30 I HN 0.135 nan 8.210 nan 0.000 0.409 31 V N 0.733 120.543 119.914 -0.173 0.000 2.282 31 V HA -0.332 3.788 4.120 0.000 0.000 0.249 31 V C 2.282 178.310 176.094 -0.110 0.000 1.057 31 V CA 2.213 64.399 62.300 -0.191 0.000 1.032 31 V CB -0.698 30.931 31.823 -0.324 0.000 0.645 31 V HN 0.300 nan 8.190 nan 0.000 0.447 32 F N -1.408 118.494 119.950 -0.079 0.000 2.186 32 F HA -0.151 4.376 4.527 0.000 0.000 0.299 32 F C 2.206 177.980 175.800 -0.044 0.000 1.090 32 F CA 0.850 58.817 58.000 -0.056 0.000 1.307 32 F CB -0.157 38.808 39.000 -0.058 0.000 1.019 32 F HN 0.136 nan 8.300 nan 0.000 0.489 33 L N 0.427 121.745 121.223 0.158 0.000 2.017 33 L HA -0.184 4.156 4.340 0.000 0.000 0.208 33 L C 2.054 178.956 176.870 0.055 0.000 1.073 33 L CA 1.731 56.617 54.840 0.075 0.000 0.745 33 L CB -0.826 41.255 42.059 0.035 0.000 0.894 33 L HN 0.096 nan 8.230 nan 0.000 0.432 34 I N -1.150 119.440 120.570 0.033 0.000 2.252 34 I HA -0.262 3.908 4.170 0.000 0.000 0.245 34 I C 2.502 178.635 176.117 0.027 0.000 1.102 34 I CA 1.340 62.651 61.300 0.018 0.000 1.385 34 I CB -0.345 37.649 38.000 -0.010 0.000 1.064 34 I HN 0.357 nan 8.210 nan 0.000 0.414 35 S N 0.071 115.793 115.700 0.037 0.000 2.406 35 S HA -0.144 4.326 4.470 0.000 0.000 0.228 35 S C 2.135 176.776 174.600 0.069 0.000 1.020 35 S CA 1.037 59.262 58.200 0.042 0.000 0.965 35 S CB -0.606 62.616 63.200 0.037 0.000 0.798 35 S HN 0.524 nan 8.310 nan 0.000 0.488 36 S N 1.804 117.560 115.700 0.093 0.000 2.406 36 S HA 0.039 4.509 4.470 0.000 0.000 0.228 36 S C 1.822 176.487 174.600 0.108 0.000 1.020 36 S CA 0.751 59.005 58.200 0.089 0.000 0.965 36 S CB -0.791 62.449 63.200 0.065 0.000 0.798 36 S HN 0.402 nan 8.310 nan 0.000 0.488 37 L N 1.934 123.212 121.223 0.092 0.000 2.017 37 L HA 0.013 4.353 4.340 0.000 0.000 0.208 37 L C 2.503 179.444 176.870 0.118 0.000 1.073 37 L CA 1.545 56.456 54.840 0.119 0.000 0.745 37 L CB -0.714 41.392 42.059 0.078 0.000 0.894 37 L HN 0.235 nan 8.230 nan 0.000 0.432 38 V N -0.486 119.464 119.914 0.059 0.000 2.332 38 V HA -0.273 3.847 4.120 0.000 0.000 0.248 38 V C 2.445 178.552 176.094 0.022 0.000 1.055 38 V CA 1.790 64.102 62.300 0.021 0.000 1.038 38 V CB -0.688 31.130 31.823 -0.009 0.000 0.651 38 V HN 0.525 nan 8.190 nan 0.000 0.450 39 L N -0.814 120.440 121.223 0.052 0.000 2.093 39 L HA -0.134 4.206 4.340 0.000 0.000 0.208 39 L C 2.235 179.130 176.870 0.042 0.000 1.085 39 L CA 1.983 56.848 54.840 0.041 0.000 0.755 39 L CB -0.875 41.221 42.059 0.061 0.000 0.904 39 L HN 0.453 nan 8.230 nan 0.000 0.435 40 Y N 0.142 120.442 120.300 -0.000 0.000 2.109 40 Y HA -0.178 4.372 4.550 0.000 0.000 0.285 40 Y C 2.353 178.255 175.900 0.003 0.000 1.131 40 Y CA 1.975 60.076 58.100 0.002 0.000 1.121 40 Y CB -0.460 38.002 38.460 0.004 0.000 0.987 40 Y HN 0.182 nan 8.280 nan 0.000 0.495 41 I N 0.048 120.510 120.570 -0.180 0.000 2.194 41 I HA -0.387 3.783 4.170 0.000 0.000 0.246 41 I C 2.430 178.430 176.117 -0.195 0.000 1.093 41 I CA 1.808 62.995 61.300 -0.189 0.000 1.355 41 I CB -0.549 37.437 38.000 -0.023 0.000 1.046 41 I HN 0.281 nan 8.210 nan 0.000 0.413 42 I N 0.628 121.117 120.570 -0.135 0.000 2.118 42 I HA -0.372 3.798 4.170 0.000 0.000 0.241 42 I C 2.818 178.848 176.117 -0.144 0.000 1.070 42 I CA 2.140 63.373 61.300 -0.112 0.000 1.327 42 I CB -0.418 37.541 38.000 -0.068 0.000 1.034 42 I HN 0.376 nan 8.210 nan 0.000 0.405 43 S N 0.798 116.384 115.700 -0.190 0.000 2.402 43 S HA -0.175 4.295 4.470 0.000 0.000 0.229 43 S C 1.985 176.443 174.600 -0.237 0.000 1.021 43 S CA 0.872 58.965 58.200 -0.178 0.000 0.974 43 S CB -0.687 62.429 63.200 -0.139 0.000 0.800 43 S HN 0.365 nan 8.310 nan 0.000 0.484 44 L N 1.274 122.260 121.223 -0.396 0.000 2.017 44 L HA 0.067 4.407 4.340 0.000 0.000 0.208 44 L C 2.438 179.219 176.870 -0.148 0.000 1.073 44 L CA 1.814 56.465 54.840 -0.314 0.000 0.745 44 L CB -0.708 41.101 42.059 -0.417 0.000 0.894 44 L HN 0.230 nan 8.230 nan 0.000 0.432 45 M N -1.095 118.429 119.600 -0.126 0.000 2.279 45 M HA -0.138 4.342 4.480 0.000 0.000 0.264 45 M C 1.978 178.246 176.300 -0.054 0.000 1.062 45 M CA 1.476 56.734 55.300 -0.069 0.000 1.099 45 M CB -0.983 31.582 32.600 -0.060 0.000 1.394 45 M HN 0.296 nan 8.290 nan 0.000 0.426 46 L N -0.431 120.753 121.223 -0.065 0.000 2.640 46 L HA 0.066 4.406 4.340 0.000 0.000 0.230 46 L C 1.000 177.848 176.870 -0.037 0.000 1.123 46 L CA 0.272 55.085 54.840 -0.045 0.000 0.900 46 L CB -0.242 41.789 42.059 -0.047 0.000 1.146 46 L HN 0.289 nan 8.230 nan 0.000 0.484 47 T N -4.451 110.077 114.554 -0.042 0.000 3.266 47 T HA 0.149 4.499 4.350 0.000 0.000 0.278 47 T C 0.321 175.012 174.700 -0.016 0.000 1.010 47 T CA -0.249 61.834 62.100 -0.029 0.000 0.909 47 T CB 0.242 69.089 68.868 -0.035 0.000 1.122 47 T HN -0.007 nan 8.240 nan 0.000 0.536 48 T N 0.668 115.215 114.554 -0.012 0.000 2.893 48 T HA 0.398 4.748 4.350 0.000 0.000 0.293 48 T C 0.372 175.073 174.700 0.002 0.000 1.027 48 T CA -0.780 61.319 62.100 -0.002 0.000 0.988 48 T CB 1.282 70.151 68.868 0.003 0.000 1.043 48 T HN -0.128 nan 8.240 nan 0.000 0.461 49 K N 3.181 123.584 120.400 0.004 0.000 2.487 49 K HA 0.233 4.553 4.320 0.000 0.000 0.192 49 K C 0.671 177.277 176.600 0.011 0.000 1.027 49 K CA 0.105 56.395 56.287 0.006 0.000 1.054 49 K CB -0.214 32.289 32.500 0.005 0.000 0.824 49 K HN 0.562 nan 8.250 nan 0.000 0.510 50 L N 2.125 123.356 121.223 0.014 0.000 2.416 50 L HA 0.051 4.391 4.340 0.000 0.000 0.272 50 L C 0.749 177.638 176.870 0.032 0.000 1.161 50 L CA 0.049 54.900 54.840 0.020 0.000 0.845 50 L CB 0.611 42.683 42.059 0.021 0.000 1.119 50 L HN 0.102 nan 8.230 nan 0.000 0.464 51 T N -1.125 113.453 114.554 0.040 0.000 2.916 51 T HA 0.442 4.792 4.350 0.000 0.000 0.292 51 T C -0.775 173.996 174.700 0.119 0.000 1.064 51 T CA -0.721 61.419 62.100 0.065 0.000 1.011 51 T CB 1.789 70.685 68.868 0.047 0.000 1.152 51 T HN 0.750 nan 8.240 nan 0.000 0.510 52 H N 0.587 119.661 119.070 0.006 0.000 3.093 52 H HA 0.337 4.893 4.556 0.000 0.000 0.311 52 H C 0.224 175.557 175.328 0.008 0.000 1.294 52 H CA -0.457 55.595 56.048 0.007 0.000 1.628 52 H CB 0.811 30.578 29.762 0.009 0.000 1.874 52 H HN 0.883 nan 8.280 nan 0.000 0.574 53 T N 0.540 115.216 114.554 0.204 0.000 3.054 53 T HA 0.143 4.493 4.350 0.000 0.000 0.255 53 T C 0.816 175.561 174.700 0.076 0.000 1.035 53 T CA 0.190 62.340 62.100 0.083 0.000 0.941 53 T CB 0.134 69.036 68.868 0.056 0.000 1.026 53 T HN 0.393 nan 8.240 nan 0.000 0.533 54 S N 1.214 117.009 115.700 0.158 0.000 2.655 54 S HA 0.415 4.885 4.470 0.000 0.000 0.265 54 S C 0.177 174.802 174.600 0.043 0.000 1.240 54 S CA -0.623 57.642 58.200 0.109 0.000 0.986 54 S CB 0.248 63.534 63.200 0.144 0.000 0.985 54 S HN 0.249 nan 8.310 nan 0.000 0.562 55 T N 2.273 116.849 114.554 0.036 0.000 2.908 55 T HA 0.142 4.492 4.350 0.000 0.000 0.301 55 T C -0.012 174.684 174.700 -0.007 0.000 1.019 55 T CA 0.647 62.752 62.100 0.008 0.000 1.152 55 T CB -0.455 68.423 68.868 0.016 0.000 0.966 55 T HN 0.479 nan 8.240 nan 0.000 0.540 56 M N 2.825 122.398 119.600 -0.046 0.000 2.336 56 M HA 0.291 4.771 4.480 0.000 0.000 0.342 56 M C 0.041 176.325 176.300 -0.027 0.000 1.128 56 M CA -0.738 54.523 55.300 -0.065 0.000 1.016 56 M CB 1.516 34.038 32.600 -0.130 0.000 1.665 56 M HN 0.517 nan 8.290 nan 0.000 0.445 57 D N 1.434 121.822 120.400 -0.020 0.000 2.308 57 D HA 0.402 5.042 4.640 0.000 0.000 0.251 57 D C 0.220 176.492 176.300 -0.046 0.000 1.127 57 D CA 0.153 54.139 54.000 -0.023 0.000 0.876 57 D CB 1.262 42.052 40.800 -0.016 0.000 1.176 57 D HN 0.682 nan 8.370 nan 0.000 0.446 58 A N 3.439 126.232 122.820 -0.045 0.000 2.288 58 A HA 0.078 4.398 4.320 0.000 0.000 0.216 58 A C 0.859 178.373 177.584 -0.117 0.000 1.199 58 A CA -0.051 51.946 52.037 -0.066 0.000 0.891 58 A CB 0.156 19.158 19.000 0.002 0.000 0.923 58 A HN 0.503 nan 8.150 nan 0.000 0.500 59 Q N 0.893 120.640 119.800 -0.088 0.000 2.441 59 Q HA 0.434 4.774 4.340 0.000 0.000 0.234 59 Q C -0.123 175.809 176.000 -0.113 0.000 1.078 59 Q CA 0.667 56.414 55.803 -0.093 0.000 0.907 59 Q CB 0.112 28.819 28.738 -0.052 0.000 1.269 59 Q HN 0.616 nan 8.270 nan 0.000 0.502 60 E N 0.928 121.027 120.200 -0.169 0.000 1.688 60 E HA -0.121 4.229 4.350 0.000 0.000 0.247 60 E C 0.482 176.916 176.600 -0.277 0.000 1.060 60 E CA 0.452 56.749 56.400 -0.172 0.000 1.628 60 E CB -1.049 28.572 29.700 -0.132 0.000 3.984 60 E HN 0.145 nan 8.360 nan 0.000 0.903 61 V N 1.766 121.436 119.914 -0.407 0.000 2.626 61 V HA -0.122 3.998 4.120 0.000 0.000 0.252 61 V C 1.649 177.026 176.094 -1.194 0.000 1.067 61 V CA 2.454 64.320 62.300 -0.724 0.000 1.081 61 V CB -0.259 31.097 31.823 -0.778 0.000 0.686 61 V HN 0.344 nan 8.190 nan 0.000 0.468 62 E N -0.658 119.022 120.200 -0.867 0.000 2.208 62 E HA -0.149 4.201 4.350 0.000 0.000 0.193 62 E C 2.122 178.534 176.600 -0.313 0.000 0.988 62 E CA 1.553 57.548 56.400 -0.676 0.000 0.828 62 E CB -0.211 29.383 29.700 -0.176 0.000 0.763 62 E HN 0.606 nan 8.360 nan 0.000 0.478 63 T N 1.796 116.200 114.554 -0.250 0.000 2.708 63 T HA -0.106 4.244 4.350 0.000 0.000 0.266 63 T C 1.914 176.563 174.700 -0.085 0.000 1.037 63 T CA 0.659 62.690 62.100 -0.116 0.000 1.146 63 T CB 0.013 68.822 68.868 -0.098 0.000 0.865 63 T HN 0.055 nan 8.240 nan 0.000 0.435 64 I N 0.823 121.301 120.570 -0.154 0.000 2.252 64 I HA -0.059 4.111 4.170 0.000 0.000 0.245 64 I C 1.965 178.145 176.117 0.105 0.000 1.102 64 I CA 0.990 62.268 61.300 -0.037 0.000 1.385 64 I CB -1.066 36.905 38.000 -0.049 0.000 1.064 64 I HN 0.605 nan 8.210 nan 0.000 0.414 65 W N 0.322 121.626 121.300 0.008 0.000 3.400 65 W HA 0.303 4.963 4.660 0.000 0.000 0.347 65 W C 1.357 177.880 176.519 0.007 0.000 1.218 65 W CA -0.359 56.991 57.345 0.008 0.000 1.837 65 W CB -1.580 27.884 29.460 0.007 0.000 1.067 65 W HN -0.214 nan 8.180 nan 0.000 0.701 66 T N 0.426 115.154 114.554 0.290 0.000 3.085 66 T HA 0.101 4.451 4.350 0.000 0.000 0.241 66 T C 1.775 176.539 174.700 0.106 0.000 0.988 66 T CA 0.665 62.871 62.100 0.177 0.000 1.117 66 T CB 0.175 69.124 68.868 0.135 0.000 0.978 66 T HN -0.102 nan 8.240 nan 0.000 0.454 67 I N 1.650 122.268 120.570 0.080 0.000 2.286 67 I HA -0.018 4.152 4.170 0.000 0.000 0.245 67 I C 2.195 178.350 176.117 0.062 0.000 1.104 67 I CA 1.040 62.374 61.300 0.057 0.000 1.397 67 I CB -1.001 37.020 38.000 0.035 0.000 1.072 67 I HN 0.221 nan 8.210 nan 0.000 0.417 68 L N 1.205 122.473 121.223 0.076 0.000 1.971 68 L HA -0.153 4.187 4.340 0.000 0.000 0.215 68 L C -0.262 176.647 176.870 0.065 0.000 1.072 68 L CA 2.579 57.462 54.840 0.071 0.000 0.758 68 L CB -2.317 39.795 42.059 0.088 0.000 0.889 68 L HN 0.131 nan 8.230 nan 0.000 0.433 69 P HA -0.179 nan 4.420 nan 0.000 0.216 69 P C 1.504 178.834 177.300 0.050 0.000 1.150 69 P CA 1.877 65.010 63.100 0.055 0.000 0.837 69 P CB -0.111 31.623 31.700 0.056 0.000 0.786 70 A N -0.552 122.300 122.820 0.054 0.000 1.877 70 A HA -0.195 4.125 4.320 0.000 0.000 0.216 70 A C 2.227 179.840 177.584 0.048 0.000 1.186 70 A CA 1.553 53.619 52.037 0.048 0.000 0.620 70 A CB -1.626 17.402 19.000 0.046 0.000 0.822 70 A HN 0.111 nan 8.150 nan 0.000 0.443 71 I N -0.363 120.236 120.570 0.047 0.000 2.127 71 I HA -0.286 3.884 4.170 0.000 0.000 0.241 71 I C 2.339 178.487 176.117 0.052 0.000 1.075 71 I CA 1.575 62.904 61.300 0.048 0.000 1.334 71 I CB -0.427 37.599 38.000 0.044 0.000 1.040 71 I HN 0.305 nan 8.210 nan 0.000 0.405 72 I N 0.579 121.176 120.570 0.045 0.000 2.208 72 I HA -0.322 3.848 4.170 0.000 0.000 0.245 72 I C 2.505 178.652 176.117 0.049 0.000 1.097 72 I CA 1.483 62.806 61.300 0.038 0.000 1.363 72 I CB -0.374 37.638 38.000 0.019 0.000 1.051 72 I HN 0.214 nan 8.210 nan 0.000 0.413 73 L N 0.346 121.599 121.223 0.050 0.000 2.012 73 L HA -0.258 4.082 4.340 0.000 0.000 0.210 73 L C 2.577 179.498 176.870 0.085 0.000 1.073 73 L CA 1.672 56.550 54.840 0.062 0.000 0.748 73 L CB -0.590 41.501 42.059 0.053 0.000 0.891 73 L HN 0.220 nan 8.230 nan 0.000 0.431 74 I N -0.658 119.958 120.570 0.076 0.000 2.208 74 I HA -0.316 3.854 4.170 0.000 0.000 0.245 74 I C 2.286 178.469 176.117 0.110 0.000 1.097 74 I CA 1.001 62.350 61.300 0.081 0.000 1.363 74 I CB -0.223 37.814 38.000 0.062 0.000 1.051 74 I HN 0.210 nan 8.210 nan 0.000 0.413 75 L N 0.068 121.365 121.223 0.123 0.000 2.265 75 L HA -0.139 4.201 4.340 0.000 0.000 0.215 75 L C 2.165 179.228 176.870 0.322 0.000 1.117 75 L CA 1.722 56.671 54.840 0.182 0.000 0.782 75 L CB -0.635 41.520 42.059 0.160 0.000 0.914 75 L HN 0.226 nan 8.230 nan 0.000 0.441 76 I N -1.625 119.098 120.570 0.257 0.000 2.429 76 I HA -0.128 4.042 4.170 0.000 0.000 0.247 76 I C 2.485 178.812 176.117 0.350 0.000 1.099 76 I CA 0.842 62.347 61.300 0.342 0.000 1.422 76 I CB -0.404 37.709 38.000 0.187 0.000 1.112 76 I HN 0.130 nan 8.210 nan 0.000 0.430 77 A N 0.927 123.873 122.820 0.211 0.000 1.902 77 A HA -0.183 4.137 4.320 0.000 0.000 0.217 77 A C 2.173 179.827 177.584 0.118 0.000 1.181 77 A CA 1.467 53.596 52.037 0.153 0.000 0.623 77 A CB -0.679 18.384 19.000 0.104 0.000 0.818 77 A HN 0.265 nan 8.150 nan 0.000 0.443 78 L N 0.254 121.547 121.223 0.117 0.000 1.970 78 L HA -0.094 4.246 4.340 0.000 0.000 0.212 78 L C -0.279 176.615 176.870 0.040 0.000 1.071 78 L CA 2.548 57.429 54.840 0.067 0.000 0.751 78 L CB -1.587 40.510 42.059 0.062 0.000 0.889 78 L HN 0.262 nan 8.230 nan 0.000 0.432 79 P HA -0.104 nan 4.420 nan 0.000 0.219 79 P C 1.955 179.143 177.300 -0.187 0.000 1.150 79 P CA 1.306 64.409 63.100 0.006 0.000 0.814 79 P CB 0.045 31.794 31.700 0.082 0.000 0.787 80 S N -0.329 115.240 115.700 -0.220 0.000 2.353 80 S HA -0.116 4.354 4.470 0.000 0.000 0.222 80 S C 1.899 176.329 174.600 -0.283 0.000 1.035 80 S CA 1.122 58.972 58.200 -0.583 0.000 1.025 80 S CB -0.857 62.258 63.200 -0.143 0.000 0.902 80 S HN 0.042 nan 8.310 nan 0.000 0.440 81 L N 0.762 121.940 121.223 -0.075 0.000 2.240 81 L HA 0.069 4.409 4.340 0.000 0.000 0.211 81 L C 2.768 179.716 176.870 0.130 0.000 1.106 81 L CA 0.792 55.669 54.840 0.062 0.000 0.793 81 L CB -0.500 41.637 42.059 0.129 0.000 0.927 81 L HN 0.355 nan 8.230 nan 0.000 0.446 82 R N 1.200 121.716 120.500 0.027 0.000 2.083 82 R HA -0.191 4.149 4.340 0.000 0.000 0.237 82 R C 2.237 178.537 176.300 0.001 0.000 1.137 82 R CA 1.730 57.844 56.100 0.023 0.000 0.951 82 R CB -0.250 30.040 30.300 -0.016 0.000 0.851 82 R HN 0.275 nan 8.270 nan 0.000 0.434 83 I N 0.877 121.389 120.570 -0.097 0.000 2.226 83 I HA -0.271 3.899 4.170 0.000 0.000 0.245 83 I C 2.380 178.429 176.117 -0.114 0.000 1.100 83 I CA 0.557 61.782 61.300 -0.125 0.000 1.374 83 I CB -0.320 37.547 38.000 -0.221 0.000 1.057 83 I HN 0.242 nan 8.210 nan 0.000 0.413 84 L N 0.536 121.676 121.223 -0.138 0.000 1.990 84 L HA -0.277 4.063 4.340 0.000 0.000 0.213 84 L C 2.400 179.124 176.870 -0.243 0.000 1.072 84 L CA 2.166 56.883 54.840 -0.204 0.000 0.755 84 L CB -0.889 41.017 42.059 -0.255 0.000 0.889 84 L HN 0.151 nan 8.230 nan 0.000 0.432 85 Y N -1.416 118.844 120.300 -0.066 0.000 2.352 85 Y HA -0.175 4.375 4.550 0.000 0.000 0.292 85 Y C 2.476 178.348 175.900 -0.047 0.000 1.136 85 Y CA 1.339 59.410 58.100 -0.049 0.000 1.227 85 Y CB -0.337 38.097 38.460 -0.042 0.000 0.991 85 Y HN 0.198 nan 8.280 nan 0.000 0.545 86 M N -0.904 118.728 119.600 0.055 0.000 2.080 86 M HA -0.300 4.180 4.480 0.000 0.000 0.260 86 M C 2.053 178.340 176.300 -0.021 0.000 1.068 86 M CA 1.832 57.139 55.300 0.012 0.000 1.109 86 M CB -0.379 32.216 32.600 -0.009 0.000 1.342 86 M HN 0.295 nan 8.290 nan 0.000 0.405 87 M N -0.732 118.835 119.600 -0.054 0.000 2.358 87 M HA -0.202 4.278 4.480 0.000 0.000 0.264 87 M C 1.046 177.308 176.300 -0.063 0.000 1.064 87 M CA 1.229 56.489 55.300 -0.066 0.000 1.093 87 M CB -0.542 32.004 32.600 -0.090 0.000 1.401 87 M HN 0.183 nan 8.290 nan 0.000 0.440 88 D N 0.223 120.585 120.400 -0.064 0.000 2.360 88 D HA 0.036 4.676 4.640 0.000 0.000 0.210 88 D C 0.050 176.345 176.300 -0.009 0.000 1.047 88 D CA 0.108 54.075 54.000 -0.054 0.000 0.854 88 D CB 0.440 41.182 40.800 -0.097 0.000 0.936 88 D HN 0.256 nan 8.370 nan 0.000 0.514 89 E N 0.157 120.360 120.200 0.005 0.000 2.404 89 E HA 0.119 4.469 4.350 0.000 0.000 0.261 89 E C 0.192 176.793 176.600 0.001 0.000 1.074 89 E CA -0.213 56.197 56.400 0.016 0.000 0.917 89 E CB 1.134 30.843 29.700 0.014 0.000 0.965 89 E HN 0.240 nan 8.360 nan 0.000 0.433 90 I N 2.886 123.458 120.570 0.004 0.000 2.710 90 I HA -0.137 4.033 4.170 0.000 0.000 0.286 90 I C 1.309 177.422 176.117 -0.007 0.000 1.181 90 I CA 0.805 62.103 61.300 -0.003 0.000 1.430 90 I CB 0.029 38.029 38.000 -0.000 0.000 1.367 90 I HN 0.636 nan 8.210 nan 0.000 0.577 91 N N 4.499 123.192 118.700 -0.011 0.000 2.118 91 N HA 0.025 4.765 4.740 0.000 0.000 0.226 91 N C -0.643 174.861 175.510 -0.011 0.000 1.305 91 N CA -0.420 52.623 53.050 -0.012 0.000 0.890 91 N CB 0.449 38.926 38.487 -0.017 0.000 1.118 91 N HN 0.600 nan 8.380 nan 0.000 0.511 92 N N 2.405 121.099 118.700 -0.010 0.000 2.568 92 N HA -0.068 4.672 4.740 0.000 0.000 0.277 92 N C -2.608 172.898 175.510 -0.008 0.000 1.200 92 N CA 0.551 53.597 53.050 -0.007 0.000 0.702 92 N CB -0.766 37.721 38.487 -0.001 0.000 0.889 92 N HN 0.481 nan 8.380 nan 0.000 0.546 93 P HA 0.208 nan 4.420 nan 0.000 0.274 93 P C 0.186 177.486 177.300 -0.000 0.000 1.237 93 P CA -0.267 62.824 63.100 -0.016 0.000 0.793 93 P CB 0.806 32.489 31.700 -0.029 0.000 0.977 94 S N 0.130 115.834 115.700 0.007 0.000 2.556 94 S HA 0.233 4.703 4.470 0.000 0.000 0.216 94 S C 0.413 175.049 174.600 0.058 0.000 0.970 94 S CA -0.043 58.182 58.200 0.040 0.000 0.912 94 S CB -0.293 62.936 63.200 0.049 0.000 0.790 94 S HN 0.431 nan 8.310 nan 0.000 0.504 95 L N 0.860 122.096 121.223 0.021 0.000 2.592 95 L HA 0.535 4.875 4.340 0.000 0.000 0.258 95 L C -1.637 175.221 176.870 -0.020 0.000 0.926 95 L CA 0.109 54.970 54.840 0.034 0.000 0.885 95 L CB 1.739 43.816 42.059 0.029 0.000 1.380 95 L HN -0.124 nan 8.230 nan 0.000 0.415 96 T N 3.629 118.163 114.554 -0.033 0.000 2.841 96 T HA 0.809 5.159 4.350 0.000 0.000 0.283 96 T C -1.091 173.543 174.700 -0.109 0.000 1.000 96 T CA -0.441 61.610 62.100 -0.081 0.000 0.977 96 T CB 1.771 70.587 68.868 -0.086 0.000 0.979 96 T HN 0.411 nan 8.240 nan 0.000 0.446 97 V N 3.405 123.200 119.914 -0.197 0.000 2.735 97 V HA 0.542 4.662 4.120 0.000 0.000 0.310 97 V C -0.306 175.606 176.094 -0.303 0.000 1.061 97 V CA -1.008 61.088 62.300 -0.340 0.000 0.913 97 V CB 2.180 33.706 31.823 -0.495 0.000 1.005 97 V HN 0.711 nan 8.190 nan 0.000 0.428 98 K N 1.335 121.567 120.400 -0.280 0.000 2.207 98 K HA 0.706 5.026 4.320 0.000 0.000 0.255 98 K C -0.600 175.807 176.600 -0.321 0.000 0.941 98 K CA -0.420 55.708 56.287 -0.266 0.000 0.825 98 K CB 2.049 34.438 32.500 -0.185 0.000 1.119 98 K HN 0.743 nan 8.250 nan 0.000 0.430 99 T N 2.492 116.786 114.554 -0.433 0.000 2.841 99 T HA 0.529 4.879 4.350 0.000 0.000 0.283 99 T C -1.094 173.397 174.700 -0.349 0.000 1.000 99 T CA -0.856 60.906 62.100 -0.563 0.000 0.977 99 T CB 0.607 68.944 68.868 -0.885 0.000 0.979 99 T HN 0.318 nan 8.240 nan 0.000 0.446 100 M N 3.814 123.236 119.600 -0.298 0.000 2.181 100 M HA 0.399 4.879 4.480 0.000 0.000 0.323 100 M C 0.723 176.737 176.300 -0.477 0.000 1.004 100 M CA -0.662 54.447 55.300 -0.317 0.000 0.941 100 M CB 0.934 33.327 32.600 -0.346 0.000 1.579 100 M HN 0.798 nan 8.290 nan 0.000 0.427 101 G N 3.198 111.686 108.800 -0.520 0.000 2.483 101 G HA2 0.463 4.423 3.960 0.000 0.000 0.248 101 G HA3 0.463 4.423 3.960 0.000 0.000 0.248 101 G C -0.487 173.509 174.900 -1.506 0.000 1.248 101 G CA -0.106 44.250 45.100 -1.240 0.000 0.838 101 G HN 0.763 nan 8.290 nan 0.000 0.566 102 H N 0.109 118.297 119.070 -1.471 0.000 2.985 102 H HA 0.263 4.819 4.556 0.000 0.000 0.360 102 H C -0.603 174.147 175.328 -0.964 0.000 1.221 102 H CA -0.599 54.815 56.048 -1.057 0.000 1.121 102 H CB 1.715 30.620 29.762 -1.429 0.000 1.854 102 H HN 0.455 nan 8.280 nan 0.000 0.551 103 Q N 1.208 120.658 119.800 -0.582 0.000 2.323 103 Q HA 0.113 4.453 4.340 0.000 0.000 0.257 103 Q C -0.619 175.014 176.000 -0.612 0.000 1.022 103 Q CA 0.080 55.200 55.803 -1.138 0.000 0.919 103 Q CB 1.072 28.846 28.738 -1.607 0.000 1.220 103 Q HN 0.342 nan 8.270 nan 0.000 0.427 104 W N 5.605 127.021 121.300 0.193 0.000 2.483 104 W HA 0.258 4.918 4.660 0.000 0.000 0.291 104 W C -0.873 175.630 176.519 -0.027 0.000 0.997 104 W CA -0.638 56.730 57.345 0.037 0.000 1.591 104 W CB 0.370 29.930 29.460 0.166 0.000 1.434 104 W HN 0.610 nan 8.180 nan 0.000 0.420 105 Y N -0.764 119.318 120.300 -0.365 0.000 2.741 105 Y HA 0.642 5.192 4.550 0.000 0.000 0.339 105 Y C -1.767 173.840 175.900 -0.488 0.000 1.226 105 Y CA -2.504 55.310 58.100 -0.477 0.000 1.072 105 Y CB 0.555 38.348 38.460 -1.110 0.000 1.331 105 Y HN 0.035 nan 8.280 nan 0.000 0.453 106 W N 1.795 123.078 121.300 -0.028 0.000 2.570 106 W HA 0.744 5.404 4.660 0.000 0.000 0.337 106 W C -0.525 175.944 176.519 -0.084 0.000 1.067 106 W CA -0.586 56.655 57.345 -0.172 0.000 1.229 106 W CB 2.238 31.634 29.460 -0.106 0.000 1.355 106 W HN 0.706 nan 8.180 nan 0.000 0.555 107 S N 0.958 116.648 115.700 -0.017 0.000 2.568 107 S HA 0.711 5.181 4.470 0.000 0.000 0.302 107 S C -1.460 172.788 174.600 -0.587 0.000 1.082 107 S CA -0.843 57.323 58.200 -0.056 0.000 1.009 107 S CB 1.317 64.638 63.200 0.203 0.000 1.069 107 S HN 0.377 nan 8.310 nan 0.000 0.500 108 Y N 0.056 120.208 120.300 -0.247 0.000 2.468 108 Y HA 0.586 5.136 4.550 0.000 0.000 0.342 108 Y C 0.174 175.919 175.900 -0.258 0.000 1.021 108 Y CA -0.782 57.114 58.100 -0.340 0.000 1.079 108 Y CB 2.014 40.194 38.460 -0.467 0.000 1.226 108 Y HN 0.714 nan 8.280 nan 0.000 0.460 109 E N 2.129 122.305 120.200 -0.039 0.000 2.260 109 E HA 0.312 4.662 4.350 0.000 0.000 0.266 109 E C -1.934 174.716 176.600 0.084 0.000 0.887 109 E CA -0.747 55.688 56.400 0.059 0.000 0.777 109 E CB 1.813 31.506 29.700 -0.011 0.000 1.205 109 E HN 0.557 nan 8.360 nan 0.000 0.414 110 Y N 1.301 121.664 120.300 0.106 0.000 2.555 110 Y HA 0.208 4.758 4.550 0.000 0.000 0.326 110 Y C 0.622 176.572 175.900 0.084 0.000 0.984 110 Y CA -0.644 57.542 58.100 0.144 0.000 1.298 110 Y CB 1.539 40.164 38.460 0.274 0.000 1.094 110 Y HN 0.492 nan 8.280 nan 0.000 0.500 111 T N -3.478 111.156 114.554 0.133 0.000 3.339 111 T HA 0.092 4.442 4.350 0.000 0.000 0.292 111 T C 0.539 175.210 174.700 -0.048 0.000 1.012 111 T CA -0.369 61.764 62.100 0.056 0.000 0.937 111 T CB 0.054 68.942 68.868 0.034 0.000 1.164 111 T HN 0.373 nan 8.240 nan 0.000 0.509 112 D N 0.937 121.244 120.400 -0.155 0.000 2.219 112 D HA -0.012 4.628 4.640 0.000 0.000 0.205 112 D C 0.617 176.616 176.300 -0.503 0.000 0.970 112 D CA 1.451 55.208 54.000 -0.405 0.000 0.851 112 D CB 0.193 40.547 40.800 -0.743 0.000 0.943 112 D HN 0.557 nan 8.370 nan 0.000 0.488 113 Y N -0.407 119.943 120.300 0.085 0.000 2.846 113 Y HA 0.256 4.806 4.550 0.000 0.000 0.258 113 Y C 1.048 176.974 175.900 0.044 0.000 1.077 113 Y CA -0.290 57.845 58.100 0.059 0.000 1.270 113 Y CB 0.544 39.039 38.460 0.058 0.000 1.476 113 Y HN -0.304 nan 8.280 nan 0.000 0.460 114 E N 0.561 120.891 120.200 0.217 0.000 2.339 114 E HA 0.238 4.588 4.350 0.000 0.000 0.262 114 E C -1.339 175.318 176.600 0.094 0.000 0.934 114 E CA -0.603 55.871 56.400 0.123 0.000 0.802 114 E CB 1.359 31.114 29.700 0.091 0.000 1.275 114 E HN 0.031 nan 8.360 nan 0.000 0.427 115 D N 1.303 121.743 120.400 0.067 0.000 2.517 115 D HA 0.170 4.810 4.640 0.000 0.000 0.220 115 D C -0.699 175.649 176.300 0.080 0.000 1.158 115 D CA -0.187 53.855 54.000 0.069 0.000 0.992 115 D CB -0.152 40.680 40.800 0.052 0.000 1.058 115 D HN -0.037 nan 8.370 nan 0.000 0.516 116 L N 2.360 123.652 121.223 0.116 0.000 2.275 116 L HA 0.605 4.945 4.340 0.000 0.000 0.288 116 L C -0.382 176.626 176.870 0.229 0.000 1.046 116 L CA -0.312 54.606 54.840 0.130 0.000 0.805 116 L CB 0.833 42.931 42.059 0.065 0.000 1.193 116 L HN 0.228 nan 8.230 nan 0.000 0.426 117 S N 4.330 120.172 115.700 0.237 0.000 2.537 117 S HA 0.900 5.370 4.470 0.000 0.000 0.270 117 S C -0.917 173.876 174.600 0.322 0.000 1.142 117 S CA -0.663 57.654 58.200 0.196 0.000 0.870 117 S CB 1.279 64.549 63.200 0.117 0.000 1.112 117 S HN 0.840 nan 8.310 nan 0.000 0.466 118 F N -1.031 119.086 119.950 0.279 0.000 2.773 118 F HA 0.798 5.325 4.527 0.000 0.000 0.314 118 F C -1.611 174.401 175.800 0.353 0.000 1.160 118 F CA -0.988 57.169 58.000 0.262 0.000 0.920 118 F CB 0.337 39.492 39.000 0.258 0.000 1.323 118 F HN 0.432 nan 8.300 nan 0.000 0.457 119 D N 0.535 121.290 120.400 0.592 0.000 2.228 119 D HA 0.525 5.165 4.640 0.000 0.000 0.247 119 D C -1.206 175.503 176.300 0.682 0.000 0.995 119 D CA -0.335 53.965 54.000 0.501 0.000 0.903 119 D CB 2.012 42.983 40.800 0.286 0.000 1.205 119 D HN 0.624 nan 8.370 nan 0.000 0.459 120 S N 1.460 117.542 115.700 0.637 0.000 2.789 120 S HA 0.445 4.915 4.470 0.000 0.000 0.286 120 S C -1.741 173.150 174.600 0.486 0.000 1.153 120 S CA -0.559 58.038 58.200 0.663 0.000 1.084 120 S CB -0.141 63.593 63.200 0.889 0.000 1.036 120 S HN 0.284 nan 8.310 nan 0.000 0.484 121 Y N 2.613 123.138 120.300 0.375 0.000 2.485 121 Y HA 0.477 5.027 4.550 0.000 0.000 0.345 121 Y C 0.507 176.573 175.900 0.278 0.000 0.998 121 Y CA -0.944 57.346 58.100 0.315 0.000 1.059 121 Y CB 1.810 40.375 38.460 0.175 0.000 1.234 121 Y HN 0.617 nan 8.280 nan 0.000 0.461 122 M N 3.834 123.689 119.600 0.426 0.000 2.250 122 M HA 0.099 4.579 4.480 0.000 0.000 0.337 122 M C -0.773 175.682 176.300 0.260 0.000 1.161 122 M CA 0.239 55.737 55.300 0.329 0.000 1.088 122 M CB 0.212 33.003 32.600 0.317 0.000 1.639 122 M HN 0.418 nan 8.290 nan 0.000 0.447 123 I N 7.034 127.725 120.570 0.202 0.000 2.452 123 I HA 0.210 4.380 4.170 0.000 0.000 0.287 123 I C -2.012 174.164 176.117 0.098 0.000 1.079 123 I CA -1.861 59.521 61.300 0.136 0.000 1.387 123 I CB 0.101 38.172 38.000 0.119 0.000 1.404 123 I HN 0.460 nan 8.210 nan 0.000 0.522 124 P HA 0.101 nan 4.420 nan 0.000 0.269 124 P C 0.989 178.296 177.300 0.011 0.000 1.209 124 P CA -0.006 63.101 63.100 0.013 0.000 0.776 124 P CB 0.516 32.212 31.700 -0.006 0.000 0.876 125 T N 0.336 114.884 114.554 -0.010 0.000 2.759 125 T HA -0.153 4.197 4.350 0.000 0.000 0.269 125 T C 1.592 176.292 174.700 -0.000 0.000 1.042 125 T CA 2.167 64.267 62.100 -0.000 0.000 1.140 125 T CB -0.622 68.237 68.868 -0.014 0.000 0.864 125 T HN 0.604 nan 8.240 nan 0.000 0.455 126 S N 0.931 116.625 115.700 -0.009 0.000 2.562 126 S HA 0.087 4.557 4.470 0.000 0.000 0.221 126 S C 1.308 175.908 174.600 0.000 0.000 0.975 126 S CA 0.216 58.411 58.200 -0.007 0.000 0.918 126 S CB -0.147 63.044 63.200 -0.014 0.000 0.772 126 S HN 0.586 nan 8.310 nan 0.000 0.531 127 E N 0.628 120.832 120.200 0.007 0.000 2.526 127 E HA 0.301 4.651 4.350 0.000 0.000 0.208 127 E C -0.454 176.161 176.600 0.024 0.000 0.997 127 E CA -0.324 56.084 56.400 0.014 0.000 0.961 127 E CB 0.282 29.992 29.700 0.017 0.000 1.030 127 E HN 0.494 nan 8.360 nan 0.000 0.483 128 L N 2.297 123.536 121.223 0.026 0.000 2.514 128 L HA 0.027 4.367 4.340 0.000 0.000 0.280 128 L C 0.637 177.522 176.870 0.024 0.000 1.223 128 L CA 0.541 55.400 54.840 0.032 0.000 0.864 128 L CB 0.128 42.206 42.059 0.030 0.000 1.118 128 L HN -0.127 nan 8.230 nan 0.000 0.494 129 K N 3.191 123.607 120.400 0.028 0.000 2.144 129 K HA 0.343 4.663 4.320 0.000 0.000 0.270 129 K C -2.288 174.323 176.600 0.018 0.000 1.005 129 K CA -1.882 54.418 56.287 0.021 0.000 0.932 129 K CB 0.466 32.981 32.500 0.025 0.000 1.021 129 K HN 0.253 nan 8.250 nan 0.000 0.462 130 P HA -0.131 nan 4.420 nan 0.000 0.259 130 P C 0.638 177.943 177.300 0.008 0.000 1.163 130 P CA 1.188 64.293 63.100 0.009 0.000 0.760 130 P CB 0.195 31.899 31.700 0.007 0.000 0.762 131 G N 1.983 110.786 108.800 0.005 0.000 2.217 131 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 131 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 131 G C 0.146 175.047 174.900 0.002 0.000 0.990 131 G CA -0.305 44.797 45.100 0.002 0.000 0.627 131 G HN 0.545 nan 8.290 nan 0.000 0.522 132 E N -0.112 120.095 120.200 0.012 0.000 2.373 132 E HA 0.509 4.859 4.350 0.000 0.000 0.263 132 E C 0.244 176.846 176.600 0.002 0.000 1.073 132 E CA -0.472 55.939 56.400 0.019 0.000 0.894 132 E CB 0.854 30.578 29.700 0.041 0.000 1.008 132 E HN 0.293 nan 8.360 nan 0.000 0.420 133 L N 2.916 124.132 121.223 -0.013 0.000 2.261 133 L HA 0.255 4.595 4.340 0.000 0.000 0.289 133 L C 0.700 177.568 176.870 -0.002 0.000 1.059 133 L CA -0.296 54.513 54.840 -0.052 0.000 0.816 133 L CB 0.418 42.367 42.059 -0.183 0.000 1.191 133 L HN 0.325 nan 8.230 nan 0.000 0.431 134 R N 4.407 124.912 120.500 0.007 0.000 2.494 134 R HA 0.008 4.348 4.340 0.000 0.000 0.291 134 R C 0.702 177.039 176.300 0.062 0.000 0.953 134 R CA 0.429 56.551 56.100 0.037 0.000 1.098 134 R CB 0.142 30.460 30.300 0.030 0.000 0.911 134 R HN 0.766 nan 8.270 nan 0.000 0.407 135 L N 2.185 123.475 121.223 0.112 0.000 5.044 135 L HA -0.341 3.999 4.340 0.000 0.000 0.412 135 L C 0.668 177.641 176.870 0.171 0.000 0.971 135 L CA 0.675 55.620 54.840 0.176 0.000 1.411 135 L CB -1.415 40.765 42.059 0.202 0.000 1.884 135 L HN 0.691 nan 8.230 nan 0.000 0.631 136 L N -1.019 120.287 121.223 0.139 0.000 2.609 136 L HA 0.248 4.588 4.340 0.000 0.000 0.230 136 L C 1.228 178.307 176.870 0.347 0.000 1.064 136 L CA -0.014 54.942 54.840 0.193 0.000 0.873 136 L CB 0.268 42.312 42.059 -0.025 0.000 1.139 136 L HN 0.124 nan 8.230 nan 0.000 0.490 137 E N 1.607 121.971 120.200 0.272 0.000 2.373 137 E HA 0.299 4.649 4.350 0.000 0.000 0.263 137 E C -0.323 176.424 176.600 0.245 0.000 1.073 137 E CA -0.015 56.554 56.400 0.280 0.000 0.894 137 E CB 1.973 31.789 29.700 0.194 0.000 1.008 137 E HN -0.049 nan 8.360 nan 0.000 0.420 138 V N -1.340 118.707 119.914 0.222 0.000 3.001 138 V HA 0.272 4.392 4.120 0.000 0.000 0.314 138 V C 0.742 176.961 176.094 0.209 0.000 1.099 138 V CA -0.814 61.637 62.300 0.251 0.000 0.989 138 V CB 1.845 33.842 31.823 0.290 0.000 1.040 138 V HN 0.558 nan 8.190 nan 0.000 0.434 139 D N 1.917 122.457 120.400 0.233 0.000 2.084 139 D HA -0.111 4.529 4.640 0.000 0.000 0.194 139 D C 0.270 176.669 176.300 0.166 0.000 0.990 139 D CA 1.386 55.493 54.000 0.178 0.000 0.826 139 D CB -0.520 40.384 40.800 0.173 0.000 0.971 139 D HN 0.597 nan 8.370 nan 0.000 0.453 140 N N 0.713 119.554 118.700 0.234 0.000 2.479 140 N HA 0.278 5.018 4.740 0.000 0.000 0.261 140 N C -0.462 175.205 175.510 0.262 0.000 0.979 140 N CA -0.452 52.703 53.050 0.174 0.000 0.930 140 N CB 1.788 40.337 38.487 0.102 0.000 1.172 140 N HN 0.125 nan 8.380 nan 0.000 0.499 141 R N 0.095 120.670 120.500 0.126 0.000 2.637 141 R HA 0.378 4.718 4.340 0.000 0.000 0.269 141 R C 0.011 176.369 176.300 0.097 0.000 1.089 141 R CA -0.615 55.522 56.100 0.063 0.000 1.177 141 R CB 0.795 31.054 30.300 -0.068 0.000 1.091 141 R HN 0.178 nan 8.270 nan 0.000 0.540 142 V N 3.022 122.915 119.914 -0.036 0.000 2.313 142 V HA 0.083 4.203 4.120 0.000 0.000 0.252 142 V C 0.189 176.221 176.094 -0.103 0.000 1.112 142 V CA -0.412 61.854 62.300 -0.056 0.000 0.984 142 V CB 0.509 32.135 31.823 -0.328 0.000 1.157 142 V HN 0.414 nan 8.190 nan 0.000 0.493 143 V N 6.989 126.693 119.914 -0.349 0.000 2.614 143 V HA 0.410 4.530 4.120 0.000 0.000 0.291 143 V C 0.152 176.177 176.094 -0.115 0.000 1.049 143 V CA 0.074 62.006 62.300 -0.612 0.000 1.038 143 V CB 1.168 31.932 31.823 -1.765 0.000 0.980 143 V HN 0.635 nan 8.190 nan 0.000 0.481 144 L N 5.902 127.079 121.223 -0.076 0.000 2.469 144 L HA 0.530 4.870 4.340 0.000 0.000 0.256 144 L C -2.709 173.994 176.870 -0.279 0.000 1.006 144 L CA -1.890 52.831 54.840 -0.198 0.000 0.832 144 L CB 3.336 45.326 42.059 -0.115 0.000 1.421 144 L HN 0.388 nan 8.230 nan 0.000 0.410 145 P HA 0.165 nan 4.420 nan 0.000 0.281 145 P C -0.786 176.437 177.300 -0.128 0.000 1.252 145 P CA -0.453 62.499 63.100 -0.246 0.000 0.778 145 P CB 0.850 32.373 31.700 -0.294 0.000 0.895 146 M N 0.583 120.152 119.600 -0.052 0.000 2.198 146 M HA 0.229 4.709 4.480 0.000 0.000 0.315 146 M C 0.301 176.580 176.300 -0.036 0.000 1.134 146 M CA 0.267 55.545 55.300 -0.037 0.000 1.171 146 M CB -0.180 32.416 32.600 -0.007 0.000 1.413 146 M HN 0.369 nan 8.290 nan 0.000 0.467 147 E N -0.583 119.595 120.200 -0.038 0.000 2.539 147 E HA -0.199 4.151 4.350 0.000 0.000 0.253 147 E C -1.088 175.495 176.600 -0.029 0.000 1.145 147 E CA 0.832 57.214 56.400 -0.029 0.000 0.738 147 E CB -1.502 28.191 29.700 -0.011 0.000 1.308 147 E HN 0.685 nan 8.360 nan 0.000 0.409 148 M N -0.420 119.153 119.600 -0.046 0.000 2.572 148 M HA 0.285 4.765 4.480 0.000 0.000 0.299 148 M C -0.032 176.237 176.300 -0.051 0.000 1.205 148 M CA -0.666 54.608 55.300 -0.042 0.000 0.876 148 M CB 2.242 34.811 32.600 -0.051 0.000 1.728 148 M HN -0.221 nan 8.290 nan 0.000 0.458 149 T N 3.292 117.823 114.554 -0.038 0.000 2.749 149 T HA 0.564 4.914 4.350 0.000 0.000 0.295 149 T C -0.290 174.383 174.700 -0.046 0.000 0.936 149 T CA -0.078 61.999 62.100 -0.039 0.000 1.060 149 T CB -0.108 68.744 68.868 -0.027 0.000 0.904 149 T HN 0.353 nan 8.240 nan 0.000 0.500 150 I N 3.033 123.568 120.570 -0.058 0.000 2.474 150 I HA 0.453 4.623 4.170 0.000 0.000 0.294 150 I C 0.378 176.453 176.117 -0.070 0.000 1.005 150 I CA -1.007 60.252 61.300 -0.069 0.000 1.113 150 I CB 1.963 39.911 38.000 -0.087 0.000 1.289 150 I HN 0.339 nan 8.210 nan 0.000 0.436 151 R N 7.031 127.485 120.500 -0.077 0.000 2.207 151 R HA 0.472 4.812 4.340 0.000 0.000 0.334 151 R C -1.102 175.118 176.300 -0.135 0.000 1.013 151 R CA -0.585 55.461 56.100 -0.090 0.000 0.858 151 R CB 0.797 31.050 30.300 -0.077 0.000 1.094 151 R HN 0.526 nan 8.270 nan 0.000 0.457 152 M N 6.087 125.590 119.600 -0.161 0.000 2.209 152 M HA 0.351 4.831 4.480 0.000 0.000 0.355 152 M C -0.674 175.470 176.300 -0.259 0.000 1.171 152 M CA -0.616 54.519 55.300 -0.275 0.000 1.069 152 M CB 1.428 33.790 32.600 -0.398 0.000 1.622 152 M HN 0.534 nan 8.290 nan 0.000 0.459 153 L N 3.173 124.224 121.223 -0.286 0.000 2.346 153 L HA 0.777 5.117 4.340 0.000 0.000 0.276 153 L C -0.760 175.943 176.870 -0.279 0.000 1.006 153 L CA -0.932 53.773 54.840 -0.225 0.000 0.817 153 L CB 2.204 44.163 42.059 -0.166 0.000 1.272 153 L HN 0.337 nan 8.230 nan 0.000 0.421 154 V N 1.589 121.375 119.914 -0.214 0.000 2.577 154 V HA 0.666 4.786 4.120 0.000 0.000 0.303 154 V C -0.344 175.687 176.094 -0.104 0.000 1.042 154 V CA -0.273 61.901 62.300 -0.209 0.000 0.872 154 V CB 1.822 33.551 31.823 -0.157 0.000 0.998 154 V HN 0.857 nan 8.190 nan 0.000 0.423 155 S N 2.498 118.143 115.700 -0.093 0.000 2.819 155 S HA 0.852 5.322 4.470 0.000 0.000 0.299 155 S C -1.023 173.527 174.600 -0.083 0.000 1.192 155 S CA -0.125 58.032 58.200 -0.072 0.000 0.847 155 S CB 2.164 65.306 63.200 -0.096 0.000 1.224 155 S HN 0.939 nan 8.310 nan 0.000 0.537 156 S N -0.473 115.161 115.700 -0.111 0.000 2.595 156 S HA 0.548 5.018 4.470 0.000 0.000 0.281 156 S C -0.965 173.505 174.600 -0.216 0.000 1.117 156 S CA -0.426 57.664 58.200 -0.183 0.000 0.873 156 S CB 1.722 64.893 63.200 -0.049 0.000 1.108 156 S HN 0.688 nan 8.310 nan 0.000 0.477 157 E N 1.055 121.062 120.200 -0.321 0.000 2.548 157 E HA 0.171 4.521 4.350 0.000 0.000 0.206 157 E C -0.612 175.923 176.600 -0.108 0.000 1.005 157 E CA 0.095 56.398 56.400 -0.161 0.000 0.951 157 E CB 0.463 30.117 29.700 -0.076 0.000 1.035 157 E HN 0.739 nan 8.360 nan 0.000 0.470 158 D N -1.245 119.084 120.400 -0.120 0.000 2.583 158 D HA 0.020 4.660 4.640 0.000 0.000 0.123 158 D C 0.584 176.818 176.300 -0.109 0.000 1.382 158 D CA -0.199 53.742 54.000 -0.097 0.000 1.522 158 D CB -0.004 40.730 40.800 -0.110 0.000 1.976 158 D HN -0.056 nan 8.370 nan 0.000 0.191 159 V N -0.530 119.294 119.914 -0.150 0.000 3.463 159 V HA 0.585 4.705 4.120 0.000 0.000 0.302 159 V C 0.314 176.223 176.094 -0.308 0.000 1.097 159 V CA -1.248 60.923 62.300 -0.214 0.000 1.003 159 V CB 0.469 32.146 31.823 -0.243 0.000 1.229 159 V HN 0.336 nan 8.190 nan 0.000 0.444 160 L N 1.805 122.850 121.223 -0.296 0.000 2.467 160 L HA 0.456 4.796 4.340 0.000 0.000 0.270 160 L C 0.444 176.974 176.870 -0.566 0.000 1.205 160 L CA 0.144 54.819 54.840 -0.275 0.000 0.828 160 L CB -0.135 41.836 42.059 -0.147 0.000 1.101 160 L HN 0.750 nan 8.230 nan 0.000 0.479 161 H N 0.160 119.211 119.070 -0.032 0.000 3.038 161 H HA 0.566 5.122 4.556 0.000 0.000 0.289 161 H C -1.123 174.328 175.328 0.205 0.000 1.510 161 H CA -0.722 55.345 56.048 0.030 0.000 1.227 161 H CB 2.140 31.770 29.762 -0.221 0.000 1.880 161 H HN 0.497 nan 8.280 nan 0.000 0.594 162 S N -0.264 115.765 115.700 0.548 0.000 2.533 162 S HA 0.252 4.722 4.470 0.000 0.000 0.271 162 S C -2.146 172.812 174.600 0.596 0.000 1.143 162 S CA -0.672 57.816 58.200 0.481 0.000 0.891 162 S CB 0.982 64.340 63.200 0.263 0.000 1.105 162 S HN 0.497 nan 8.310 nan 0.000 0.468 163 W N 4.923 126.332 121.300 0.181 0.000 2.291 163 W HA 0.711 5.371 4.660 0.000 0.000 0.312 163 W C -0.384 176.068 176.519 -0.112 0.000 1.061 163 W CA -0.058 57.170 57.345 -0.196 0.000 1.296 163 W CB 0.877 30.071 29.460 -0.444 0.000 1.223 163 W HN 0.860 nan 8.180 nan 0.000 0.421 164 A N 4.484 127.038 122.820 -0.442 0.000 2.414 164 A HA 0.817 5.137 4.320 0.000 0.000 0.306 164 A C -1.830 175.441 177.584 -0.521 0.000 1.054 164 A CA -0.722 51.122 52.037 -0.323 0.000 0.724 164 A CB 1.765 20.700 19.000 -0.109 0.000 1.267 164 A HN 0.380 nan 8.150 nan 0.000 0.418 165 V N 4.208 123.894 119.914 -0.381 0.000 2.439 165 V HA 0.245 4.365 4.120 0.000 0.000 0.277 165 V C -2.098 173.917 176.094 -0.132 0.000 1.008 165 V CA -0.833 61.295 62.300 -0.287 0.000 0.846 165 V CB 1.474 33.093 31.823 -0.341 0.000 1.031 165 V HN 0.750 nan 8.190 nan 0.000 0.441 166 P HA -0.125 nan 4.420 nan 0.000 0.216 166 P C 1.835 179.120 177.300 -0.024 0.000 1.153 166 P CA 1.452 64.541 63.100 -0.018 0.000 0.858 166 P CB 0.319 32.036 31.700 0.029 0.000 0.789 167 S N -0.896 114.807 115.700 0.004 0.000 2.402 167 S HA -0.121 4.349 4.470 0.000 0.000 0.233 167 S C 1.553 176.087 174.600 -0.110 0.000 1.030 167 S CA 1.109 59.305 58.200 -0.007 0.000 1.003 167 S CB -0.827 62.411 63.200 0.064 0.000 0.813 167 S HN 0.167 nan 8.310 nan 0.000 0.477 168 L N -0.109 121.038 121.223 -0.127 0.000 2.640 168 L HA 0.284 4.624 4.340 0.000 0.000 0.230 168 L C 1.390 178.189 176.870 -0.118 0.000 1.123 168 L CA 0.267 55.018 54.840 -0.147 0.000 0.900 168 L CB -0.017 41.956 42.059 -0.143 0.000 1.146 168 L HN 0.459 nan 8.230 nan 0.000 0.484 169 G N 1.177 109.908 108.800 -0.115 0.000 2.149 169 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 169 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 169 G C -0.174 174.681 174.900 -0.076 0.000 1.018 169 G CA -0.146 44.883 45.100 -0.118 0.000 0.728 169 G HN 0.211 nan 8.290 nan 0.000 0.508 170 L N -0.636 120.552 121.223 -0.059 0.000 2.346 170 L HA 0.843 5.183 4.340 0.000 0.000 0.276 170 L C 0.126 176.991 176.870 -0.007 0.000 1.006 170 L CA -0.987 53.847 54.840 -0.011 0.000 0.817 170 L CB 2.432 44.506 42.059 0.025 0.000 1.272 170 L HN 0.174 nan 8.230 nan 0.000 0.421 171 K N 1.669 122.093 120.400 0.040 0.000 2.610 171 K HA 0.386 4.706 4.320 0.000 0.000 0.274 171 K C -1.708 174.951 176.600 0.097 0.000 1.049 171 K CA -0.250 56.074 56.287 0.061 0.000 0.945 171 K CB 1.697 34.221 32.500 0.040 0.000 1.313 171 K HN 0.558 nan 8.250 nan 0.000 0.463 172 T N 3.083 117.734 114.554 0.161 0.000 2.890 172 T HA 0.228 4.578 4.350 0.000 0.000 0.295 172 T C -1.091 173.710 174.700 0.169 0.000 0.993 172 T CA -0.690 61.490 62.100 0.133 0.000 0.979 172 T CB 1.109 70.047 68.868 0.117 0.000 0.967 172 T HN 0.454 nan 8.240 nan 0.000 0.441 173 D N 2.504 122.978 120.400 0.123 0.000 2.400 173 D HA 0.405 5.045 4.640 0.000 0.000 0.238 173 D C 0.022 176.403 176.300 0.134 0.000 1.157 173 D CA 0.005 54.088 54.000 0.138 0.000 0.889 173 D CB 0.707 41.553 40.800 0.077 0.000 1.199 173 D HN 0.633 nan 8.370 nan 0.000 0.436 174 A N 2.604 125.530 122.820 0.176 0.000 2.399 174 A HA 0.519 4.839 4.320 0.000 0.000 0.327 174 A C -0.319 177.306 177.584 0.068 0.000 1.367 174 A CA -0.575 51.556 52.037 0.156 0.000 0.842 174 A CB -0.132 19.065 19.000 0.328 0.000 1.142 174 A HN 0.462 nan 8.150 nan 0.000 0.495 175 I N 4.503 125.084 120.570 0.017 0.000 2.433 175 I HA 0.382 4.552 4.170 0.000 0.000 0.292 175 I C -2.170 173.925 176.117 -0.036 0.000 1.001 175 I CA -2.356 58.934 61.300 -0.016 0.000 1.119 175 I CB 2.689 40.680 38.000 -0.015 0.000 1.289 175 I HN 0.415 nan 8.210 nan 0.000 0.438 176 P HA 0.148 nan 4.420 nan 0.000 0.275 176 P C 0.662 177.934 177.300 -0.047 0.000 1.228 176 P CA 0.248 63.313 63.100 -0.058 0.000 0.786 176 P CB 1.228 32.890 31.700 -0.063 0.000 0.927 177 G N 1.244 110.017 108.800 -0.046 0.000 2.179 177 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 177 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 177 G C 0.249 175.127 174.900 -0.037 0.000 0.977 177 G CA 0.202 45.279 45.100 -0.038 0.000 0.641 177 G HN 0.821 nan 8.290 nan 0.000 0.533 178 R N -0.854 119.622 120.500 -0.040 0.000 2.808 178 R HA 0.727 5.067 4.340 0.000 0.000 0.272 178 R C -1.738 174.535 176.300 -0.045 0.000 0.995 178 R CA -1.083 54.994 56.100 -0.038 0.000 0.917 178 R CB 1.168 31.450 30.300 -0.030 0.000 1.217 178 R HN 0.309 nan 8.270 nan 0.000 0.471 179 L N 3.433 124.628 121.223 -0.046 0.000 2.353 179 L HA 0.467 4.807 4.340 0.000 0.000 0.270 179 L C -1.440 175.396 176.870 -0.057 0.000 1.003 179 L CA -0.522 54.283 54.840 -0.059 0.000 0.862 179 L CB 1.089 43.112 42.059 -0.060 0.000 1.221 179 L HN 0.549 nan 8.230 nan 0.000 0.430 180 N N 3.212 121.877 118.700 -0.058 0.000 2.479 180 N HA 0.319 5.059 4.740 0.000 0.000 0.285 180 N C -0.791 174.678 175.510 -0.070 0.000 1.075 180 N CA -0.220 52.800 53.050 -0.050 0.000 0.967 180 N CB 1.727 40.198 38.487 -0.027 0.000 1.137 180 N HN 0.609 nan 8.380 nan 0.000 0.472 181 Q N 0.657 120.420 119.800 -0.062 0.000 2.235 181 Q HA 0.538 4.878 4.340 0.000 0.000 0.256 181 Q C -0.904 175.060 176.000 -0.059 0.000 0.951 181 Q CA -0.441 55.318 55.803 -0.073 0.000 0.890 181 Q CB 1.275 29.975 28.738 -0.063 0.000 1.279 181 Q HN 0.549 nan 8.270 nan 0.000 0.444 182 T N 0.781 115.294 114.554 -0.067 0.000 2.841 182 T HA 0.602 4.952 4.350 0.000 0.000 0.296 182 T C -1.291 173.381 174.700 -0.047 0.000 1.166 182 T CA -0.300 61.778 62.100 -0.038 0.000 1.007 182 T CB 1.708 70.578 68.868 0.004 0.000 1.253 182 T HN 0.769 nan 8.240 nan 0.000 0.511 183 T N 0.920 115.453 114.554 -0.034 0.000 2.887 183 T HA 0.766 5.116 4.350 0.000 0.000 0.288 183 T C -0.972 173.712 174.700 -0.027 0.000 1.021 183 T CA -0.841 61.235 62.100 -0.039 0.000 1.000 183 T CB 1.366 70.210 68.868 -0.040 0.000 1.034 183 T HN 0.634 nan 8.240 nan 0.000 0.467 184 L N 3.245 124.449 121.223 -0.032 0.000 2.439 184 L HA 0.715 5.055 4.340 0.000 0.000 0.270 184 L C -1.325 175.514 176.870 -0.051 0.000 0.972 184 L CA -0.829 53.996 54.840 -0.024 0.000 0.836 184 L CB 1.837 43.901 42.059 0.009 0.000 1.255 184 L HN 0.745 nan 8.230 nan 0.000 0.404 185 M N 4.546 124.107 119.600 -0.066 0.000 2.106 185 M HA 0.316 4.796 4.480 0.000 0.000 0.288 185 M C -1.257 174.981 176.300 -0.104 0.000 0.941 185 M CA -0.016 55.239 55.300 -0.074 0.000 0.934 185 M CB 1.745 34.309 32.600 -0.060 0.000 1.551 185 M HN 0.613 nan 8.290 nan 0.000 0.437 186 S N 1.891 117.521 115.700 -0.118 0.000 2.499 186 S HA 0.388 4.858 4.470 0.000 0.000 0.279 186 S C 0.916 175.447 174.600 -0.116 0.000 1.219 186 S CA -0.283 57.815 58.200 -0.170 0.000 1.062 186 S CB 0.965 64.037 63.200 -0.214 0.000 0.978 186 S HN 0.748 nan 8.310 nan 0.000 0.489 187 S N 4.049 119.678 115.700 -0.119 0.000 2.481 187 S HA 0.164 4.634 4.470 0.000 0.000 0.231 187 S C 0.634 175.209 174.600 -0.042 0.000 0.996 187 S CA 0.627 58.787 58.200 -0.067 0.000 0.942 187 S CB -0.005 63.161 63.200 -0.058 0.000 0.768 187 S HN 0.636 nan 8.310 nan 0.000 0.520 188 R N 0.494 120.965 120.500 -0.049 0.000 2.808 188 R HA 0.401 4.741 4.340 0.000 0.000 0.272 188 R C -3.011 173.344 176.300 0.092 0.000 0.995 188 R CA -2.130 53.986 56.100 0.026 0.000 0.917 188 R CB 1.358 31.699 30.300 0.068 0.000 1.217 188 R HN 0.025 nan 8.270 nan 0.000 0.471 189 P HA 0.354 nan 4.420 nan 0.000 0.276 189 P C -0.059 177.354 177.300 0.189 0.000 1.261 189 P CA 0.139 63.300 63.100 0.101 0.000 0.800 189 P CB 1.134 32.843 31.700 0.015 0.000 1.066 190 G N -0.792 108.053 108.800 0.075 0.000 2.302 190 G HA2 0.128 4.088 3.960 0.000 0.000 0.276 190 G HA3 0.128 4.088 3.960 0.000 0.000 0.276 190 G C -1.945 172.724 174.900 -0.386 0.000 1.316 190 G CA -0.804 44.201 45.100 -0.158 0.000 0.988 190 G HN 0.506 nan 8.290 nan 0.000 0.479 191 L N 0.254 121.073 121.223 -0.672 0.000 2.313 191 L HA 0.677 5.017 4.340 0.000 0.000 0.283 191 L C -1.152 175.137 176.870 -0.969 0.000 1.013 191 L CA -0.765 53.711 54.840 -0.608 0.000 0.816 191 L CB 1.685 43.566 42.059 -0.298 0.000 1.236 191 L HN 0.552 nan 8.230 nan 0.000 0.419 192 Y N 2.017 122.198 120.300 -0.199 0.000 2.338 192 Y HA 0.506 5.056 4.550 0.000 0.000 0.333 192 Y C -0.673 175.088 175.900 -0.232 0.000 0.968 192 Y CA -0.676 57.367 58.100 -0.094 0.000 1.123 192 Y CB 1.556 39.966 38.460 -0.084 0.000 1.165 192 Y HN 0.325 nan 8.280 nan 0.000 0.452 193 Y N 0.999 121.303 120.300 0.008 0.000 2.487 193 Y HA 0.839 5.389 4.550 0.000 0.000 0.337 193 Y C 0.632 176.477 175.900 -0.091 0.000 1.076 193 Y CA -0.958 57.113 58.100 -0.047 0.000 1.115 193 Y CB 2.435 40.876 38.460 -0.031 0.000 1.235 193 Y HN 0.717 nan 8.280 nan 0.000 0.468 194 G N 0.801 109.598 108.800 -0.004 0.000 2.660 194 G HA2 0.640 4.600 3.960 0.000 0.000 0.290 194 G HA3 0.640 4.600 3.960 0.000 0.000 0.290 194 G C -2.064 172.806 174.900 -0.051 0.000 1.432 194 G CA -0.956 44.072 45.100 -0.120 0.000 0.807 194 G HN 0.467 nan 8.290 nan 0.000 0.485 195 Q N -0.881 118.898 119.800 -0.035 0.000 2.389 195 Q HA 0.413 4.753 4.340 0.000 0.000 0.277 195 Q C -0.590 175.490 176.000 0.133 0.000 1.082 195 Q CA -0.776 55.063 55.803 0.061 0.000 0.810 195 Q CB 2.937 31.684 28.738 0.016 0.000 1.374 195 Q HN 0.760 nan 8.270 nan 0.000 0.422 196 C N 1.338 120.824 119.300 0.310 0.000 2.538 196 C HA 0.070 4.530 4.460 0.000 0.000 0.408 196 C C 0.718 175.872 174.990 0.273 0.000 1.421 196 C CA 0.513 59.802 59.018 0.452 0.000 1.642 196 C CB -0.695 27.333 27.740 0.481 0.000 2.553 196 C HN 0.801 nan 8.230 nan 0.000 0.604 197 S N 3.186 119.085 115.700 0.332 0.000 2.741 197 S HA 0.266 4.736 4.470 0.000 0.000 0.247 197 S C -0.472 174.280 174.600 0.253 0.000 1.050 197 S CA -0.138 58.214 58.200 0.254 0.000 1.025 197 S CB -0.109 63.184 63.200 0.154 0.000 0.897 197 S HN 0.880 nan 8.310 nan 0.000 0.508 198 E N 1.330 121.712 120.200 0.304 0.000 2.290 198 E HA 0.420 4.770 4.350 0.000 0.000 0.274 198 E C -0.695 175.806 176.600 -0.166 0.000 0.889 198 E CA -0.611 55.843 56.400 0.089 0.000 0.760 198 E CB 1.227 30.939 29.700 0.020 0.000 1.206 198 E HN 0.268 nan 8.360 nan 0.000 0.419 199 I N 4.323 124.603 120.570 -0.482 0.000 2.826 199 I HA -0.041 4.129 4.170 0.000 0.000 0.295 199 I C 0.155 175.983 176.117 -0.482 0.000 1.213 199 I CA 0.623 61.368 61.300 -0.925 0.000 1.436 199 I CB 0.112 37.854 38.000 -0.429 0.000 1.348 199 I HN 0.851 nan 8.210 nan 0.000 0.570 200 C N 4.740 123.845 119.300 -0.327 0.000 3.725 200 C HA 0.751 5.211 4.460 0.000 0.000 0.294 200 C C 0.400 175.559 174.990 0.281 0.000 2.443 200 C CA -0.031 58.919 59.018 -0.113 0.000 1.613 200 C CB -1.130 26.457 27.740 -0.255 0.000 3.378 200 C HN 1.394 nan 8.230 nan 0.000 0.406 201 G N 1.664 110.595 108.800 0.218 0.000 2.428 201 G HA2 0.009 3.969 3.960 0.000 0.000 0.202 201 G HA3 0.009 3.969 3.960 0.000 0.000 0.202 201 G C 0.618 175.582 174.900 0.107 0.000 1.247 201 G CA 0.069 45.362 45.100 0.322 0.000 1.020 201 G HN 0.640 nan 8.290 nan 0.000 0.529 202 S N 0.471 116.096 115.700 -0.125 0.000 2.402 202 S HA -0.102 4.368 4.470 0.000 0.000 0.233 202 S C 1.404 175.643 174.600 -0.602 0.000 1.030 202 S CA 1.964 59.902 58.200 -0.437 0.000 1.003 202 S CB -0.194 62.673 63.200 -0.555 0.000 0.813 202 S HN 0.591 nan 8.310 nan 0.000 0.477 203 N N -0.247 117.690 118.700 -1.272 0.000 2.433 203 N HA 0.176 4.916 4.740 0.000 0.000 0.270 203 N C 0.558 175.953 175.510 -0.190 0.000 1.354 203 N CA -0.098 52.600 53.050 -0.587 0.000 0.889 203 N CB 0.219 38.386 38.487 -0.532 0.000 1.285 203 N HN 0.390 nan 8.380 nan 0.000 0.503 204 H N 0.518 119.480 119.070 -0.180 0.000 2.357 204 H HA -0.023 4.533 4.556 0.000 0.000 0.296 204 H C 1.225 176.488 175.328 -0.109 0.000 1.108 204 H CA 2.149 58.214 56.048 0.029 0.000 1.273 204 H CB 0.128 29.885 29.762 -0.009 0.000 1.367 204 H HN 0.015 nan 8.280 nan 0.000 0.498 205 S N -0.846 114.520 115.700 -0.555 0.000 2.474 205 S HA -0.018 4.452 4.470 0.000 0.000 0.235 205 S C 0.330 174.485 174.600 -0.742 0.000 0.997 205 S CA 0.816 58.470 58.200 -0.911 0.000 0.949 205 S CB -0.071 62.239 63.200 -1.483 0.000 0.766 205 S HN 0.466 nan 8.310 nan 0.000 0.517 206 F N 1.369 121.329 119.950 0.018 0.000 2.879 206 F HA 0.421 4.948 4.527 0.000 0.000 0.354 206 F C 0.135 176.037 175.800 0.170 0.000 1.291 206 F CA -0.620 57.429 58.000 0.081 0.000 1.238 206 F CB 0.019 39.049 39.000 0.051 0.000 1.005 206 F HN 0.058 nan 8.300 nan 0.000 0.508 207 M N 0.947 120.731 119.600 0.306 0.000 2.067 207 M HA 0.484 4.964 4.480 0.000 0.000 0.214 207 M C -3.327 173.253 176.300 0.466 0.000 0.891 207 M CA -1.611 53.889 55.300 0.334 0.000 0.697 207 M CB 1.098 33.788 32.600 0.150 0.000 1.616 207 M HN -0.243 nan 8.290 nan 0.000 0.354 208 P HA 0.588 nan 4.420 nan 0.000 0.279 208 P C -0.903 176.595 177.300 0.330 0.000 1.276 208 P CA -0.278 63.019 63.100 0.329 0.000 0.801 208 P CB 1.803 33.663 31.700 0.267 0.000 1.127 209 I N -0.155 120.473 120.570 0.097 0.000 2.466 209 I HA 0.304 4.474 4.170 0.000 0.000 0.289 209 I C -0.617 175.426 176.117 -0.123 0.000 1.026 209 I CA -0.832 60.418 61.300 -0.083 0.000 1.078 209 I CB 2.255 39.941 38.000 -0.525 0.000 1.249 209 I HN -0.017 nan 8.210 nan 0.000 0.429 210 V N 6.824 126.656 119.914 -0.137 0.000 2.443 210 V HA 0.430 4.550 4.120 0.000 0.000 0.293 210 V C -0.110 175.833 176.094 -0.253 0.000 1.021 210 V CA -0.616 61.461 62.300 -0.371 0.000 0.848 210 V CB 1.735 33.305 31.823 -0.422 0.000 0.998 210 V HN 0.461 nan 8.190 nan 0.000 0.424 211 L N 3.873 124.953 121.223 -0.238 0.000 2.334 211 L HA 0.609 4.949 4.340 0.000 0.000 0.277 211 L C 0.208 176.991 176.870 -0.145 0.000 1.075 211 L CA -0.217 54.555 54.840 -0.113 0.000 0.804 211 L CB 1.442 43.502 42.059 0.002 0.000 1.174 211 L HN 0.738 nan 8.230 nan 0.000 0.438 212 E N 3.808 123.924 120.200 -0.140 0.000 2.182 212 E HA 0.351 4.701 4.350 0.000 0.000 0.258 212 E C -1.582 174.955 176.600 -0.105 0.000 0.879 212 E CA -0.678 55.629 56.400 -0.155 0.000 0.754 212 E CB 1.288 30.856 29.700 -0.220 0.000 1.162 212 E HN 0.378 nan 8.360 nan 0.000 0.419 213 L N 6.045 127.253 121.223 -0.025 0.000 2.287 213 L HA 0.516 4.856 4.340 0.000 0.000 0.287 213 L C -0.120 176.739 176.870 -0.019 0.000 1.022 213 L CA -0.640 54.204 54.840 0.006 0.000 0.814 213 L CB 0.887 43.013 42.059 0.112 0.000 1.217 213 L HN 0.573 nan 8.230 nan 0.000 0.420 214 V N 2.460 122.359 119.914 -0.026 0.000 3.165 214 V HA 0.715 4.835 4.120 0.000 0.000 0.309 214 V C -2.746 173.370 176.094 0.037 0.000 1.267 214 V CA -2.487 59.793 62.300 -0.034 0.000 1.067 214 V CB 1.851 33.635 31.823 -0.066 0.000 1.082 214 V HN 0.454 nan 8.190 nan 0.000 0.451 215 P HA 0.154 nan 4.420 nan 0.000 0.267 215 P C 0.810 178.253 177.300 0.237 0.000 1.200 215 P CA -0.022 63.175 63.100 0.162 0.000 0.772 215 P CB 0.477 32.323 31.700 0.244 0.000 0.855 216 L N 3.642 124.977 121.223 0.186 0.000 2.064 216 L HA -0.272 4.068 4.340 0.000 0.000 0.216 216 L C 1.776 178.819 176.870 0.289 0.000 1.077 216 L CA 2.162 57.139 54.840 0.230 0.000 0.766 216 L CB -0.772 41.381 42.059 0.157 0.000 0.890 216 L HN 0.271 nan 8.230 nan 0.000 0.435 217 K N -1.607 118.923 120.400 0.216 0.000 2.167 217 K HA -0.098 4.222 4.320 0.000 0.000 0.203 217 K C 2.148 178.804 176.600 0.093 0.000 1.052 217 K CA 1.427 57.777 56.287 0.105 0.000 0.956 217 K CB -0.513 31.982 32.500 -0.008 0.000 0.735 217 K HN 0.420 nan 8.250 nan 0.000 0.451 218 Y N 0.023 120.398 120.300 0.123 0.000 2.200 218 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 218 Y C 2.232 178.244 175.900 0.186 0.000 1.137 218 Y CA 1.065 59.239 58.100 0.122 0.000 1.163 218 Y CB -0.423 38.092 38.460 0.092 0.000 0.988 218 Y HN -0.023 nan 8.280 nan 0.000 0.518 219 F N 1.418 121.517 119.950 0.249 0.000 2.126 219 F HA -0.244 4.283 4.527 0.000 0.000 0.299 219 F C 1.967 177.946 175.800 0.299 0.000 1.096 219 F CA 1.919 60.064 58.000 0.242 0.000 1.255 219 F CB -0.398 38.702 39.000 0.168 0.000 0.997 219 F HN 0.069 nan 8.300 nan 0.000 0.479 220 E N 0.182 120.449 120.200 0.113 0.000 2.077 220 E HA -0.232 4.118 4.350 0.000 0.000 0.193 220 E C 2.144 178.692 176.600 -0.087 0.000 0.989 220 E CA 1.622 57.988 56.400 -0.058 0.000 0.800 220 E CB -0.228 29.494 29.700 0.037 0.000 0.746 220 E HN 0.447 nan 8.360 nan 0.000 0.452 221 K N -0.054 120.341 120.400 -0.007 0.000 2.097 221 K HA -0.155 4.165 4.320 0.000 0.000 0.205 221 K C 1.811 178.397 176.600 -0.023 0.000 1.050 221 K CA 1.089 57.357 56.287 -0.031 0.000 0.938 221 K CB -0.183 32.300 32.500 -0.028 0.000 0.718 221 K HN 0.231 nan 8.250 nan 0.000 0.442 222 W N 1.739 122.950 121.300 -0.148 0.000 2.358 222 W HA -0.180 4.480 4.660 0.000 0.000 0.303 222 W C 1.987 178.348 176.519 -0.263 0.000 1.208 222 W CA 1.553 58.797 57.345 -0.168 0.000 1.274 222 W CB -0.244 29.141 29.460 -0.124 0.000 1.138 222 W HN -0.122 nan 8.180 nan 0.000 0.515 223 S N 0.687 116.133 115.700 -0.424 0.000 2.359 223 S HA -0.239 4.231 4.470 0.000 0.000 0.224 223 S C 2.062 176.359 174.600 -0.504 0.000 1.035 223 S CA 1.846 59.635 58.200 -0.685 0.000 1.018 223 S CB -1.147 61.743 63.200 -0.517 0.000 0.876 223 S HN 0.433 nan 8.310 nan 0.000 0.448 224 A N 1.456 124.087 122.820 -0.316 0.000 1.908 224 A HA -0.121 4.199 4.320 0.000 0.000 0.218 224 A C 2.272 179.709 177.584 -0.246 0.000 1.181 224 A CA 2.085 53.989 52.037 -0.222 0.000 0.627 224 A CB -0.804 18.106 19.000 -0.150 0.000 0.818 224 A HN 0.634 nan 8.150 nan 0.000 0.445 225 S N -2.011 113.511 115.700 -0.297 0.000 2.603 225 S HA 0.122 4.592 4.470 0.000 0.000 0.220 225 S C 1.449 175.840 174.600 -0.349 0.000 0.967 225 S CA 0.686 58.731 58.200 -0.257 0.000 0.920 225 S CB -0.107 62.971 63.200 -0.203 0.000 0.773 225 S HN 0.327 nan 8.310 nan 0.000 0.529 226 M N 1.037 120.323 119.600 -0.523 0.000 2.441 226 M HA 0.426 4.906 4.480 0.000 0.000 0.244 226 M C 0.621 176.738 176.300 -0.305 0.000 1.122 226 M CA 0.019 54.989 55.300 -0.550 0.000 1.041 226 M CB -0.753 31.255 32.600 -0.985 0.000 1.438 226 M HN 0.355 nan 8.290 nan 0.000 0.484 227 L N 0.000 121.079 121.223 -0.240 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 227 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502