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 2vp4_1_C DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.708 174.700 0.013 0.000 1.109 12 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 12 T CB 0.000 68.868 68.868 0.000 0.000 0.612 13 K N 1.430 121.840 120.400 0.017 0.000 2.118 13 K HA 0.473 4.698 4.320 -0.157 0.000 0.264 13 K C -0.196 176.464 176.600 0.100 0.000 1.000 13 K CA -0.957 55.364 56.287 0.056 0.000 0.929 13 K CB 1.109 33.650 32.500 0.068 0.000 1.021 13 K HN 0.572 nan 8.250 nan 0.000 0.463 14 Y N 1.183 121.492 120.300 0.015 0.000 2.712 14 Y HA -0.026 4.429 4.550 -0.157 0.000 0.333 14 Y C 1.006 176.944 175.900 0.064 0.000 1.225 14 Y CA 1.366 59.485 58.100 0.032 0.000 1.499 14 Y CB 0.160 38.639 38.460 0.032 0.000 1.288 14 Y HN 0.891 nan 8.280 nan 0.000 0.575 15 A N 2.949 125.412 122.820 -0.595 0.000 3.661 15 A HA -0.339 3.887 4.320 -0.157 0.000 0.269 15 A C 0.762 178.262 177.584 -0.139 0.000 1.056 15 A CA 1.016 52.807 52.037 -0.410 0.000 1.159 15 A CB -2.397 16.404 19.000 -0.333 0.000 1.105 15 A HN 0.825 nan 8.150 nan 0.000 0.907 16 E N -0.513 119.610 120.200 -0.129 0.000 2.558 16 E HA 0.320 4.576 4.350 -0.157 0.000 0.255 16 E C 1.474 177.929 176.600 -0.242 0.000 0.968 16 E CA 1.240 57.463 56.400 -0.295 0.000 0.939 16 E CB -0.215 29.362 29.700 -0.205 0.000 0.921 16 E HN 1.802 nan 8.360 nan 0.000 0.477 17 G N 3.110 111.731 108.800 -0.299 0.000 2.184 17 G HA2 -0.346 3.520 3.960 -0.157 0.000 0.264 17 G HA3 -0.346 3.520 3.960 -0.157 0.000 0.264 17 G C 0.792 175.639 174.900 -0.089 0.000 0.975 17 G CA 0.839 45.844 45.100 -0.159 0.000 0.642 17 G HN 0.697 nan 8.290 nan 0.000 0.536 18 T N -2.931 111.574 114.554 -0.081 0.000 3.069 18 T HA 0.490 4.745 4.350 -0.157 0.000 0.252 18 T C 0.606 175.304 174.700 -0.004 0.000 1.053 18 T CA 0.491 62.563 62.100 -0.047 0.000 0.964 18 T CB 0.601 69.420 68.868 -0.081 0.000 1.005 18 T HN 0.269 nan 8.240 nan 0.000 0.532 19 Q N 2.452 122.269 119.800 0.028 0.000 2.309 19 Q HA 0.540 4.785 4.340 -0.157 0.000 0.264 19 Q C -2.552 173.494 176.000 0.077 0.000 1.008 19 Q CA -2.217 53.628 55.803 0.070 0.000 0.853 19 Q CB 2.156 30.972 28.738 0.130 0.000 1.314 19 Q HN 0.279 nan 8.270 nan 0.000 0.448 20 P HA 0.255 nan 4.420 nan 0.000 0.282 20 P C -0.398 176.996 177.300 0.156 0.000 1.287 20 P CA -0.704 62.467 63.100 0.119 0.000 0.792 20 P CB 0.587 32.355 31.700 0.113 0.000 1.163 21 F N 0.620 120.594 119.950 0.041 0.000 2.604 21 F HA 0.003 4.436 4.527 -0.157 0.000 0.393 21 F C 0.042 175.868 175.800 0.043 0.000 1.043 21 F CA 1.266 59.291 58.000 0.041 0.000 1.227 21 F CB 0.051 39.068 39.000 0.029 0.000 1.016 21 F HN 0.094 nan 8.300 nan 0.000 0.556 22 T N 6.402 120.871 114.554 -0.141 0.000 2.812 22 T HA 0.493 4.749 4.350 -0.157 0.000 0.282 22 T C -0.785 173.907 174.700 -0.014 0.000 0.990 22 T CA -0.611 61.489 62.100 -0.001 0.000 0.960 22 T CB 1.378 70.258 68.868 0.019 0.000 0.948 22 T HN 0.320 nan 8.240 nan 0.000 0.438 23 V N 5.090 125.064 119.914 0.100 0.000 2.435 23 V HA 0.523 4.548 4.120 -0.157 0.000 0.290 23 V C -0.306 175.845 176.094 0.095 0.000 1.030 23 V CA -0.853 61.509 62.300 0.103 0.000 0.881 23 V CB 1.380 33.278 31.823 0.126 0.000 0.983 23 V HN 0.708 nan 8.190 nan 0.000 0.445 24 L N 5.391 126.682 121.223 0.112 0.000 2.313 24 L HA 0.567 4.813 4.340 -0.157 0.000 0.283 24 L C -0.724 176.231 176.870 0.142 0.000 1.013 24 L CA -0.653 54.281 54.840 0.157 0.000 0.816 24 L CB 1.710 43.915 42.059 0.243 0.000 1.236 24 L HN 0.379 nan 8.230 nan 0.000 0.419 25 I N 3.148 123.809 120.570 0.152 0.000 2.297 25 I HA 0.362 4.438 4.170 -0.157 0.000 0.291 25 I C 0.251 176.482 176.117 0.191 0.000 1.033 25 I CA -0.135 61.255 61.300 0.149 0.000 1.253 25 I CB 0.742 38.846 38.000 0.173 0.000 1.396 25 I HN 0.613 nan 8.210 nan 0.000 0.476 26 E N 3.724 124.036 120.200 0.187 0.000 2.320 26 E HA 0.873 5.129 4.350 -0.157 0.000 0.264 26 E C -0.091 176.685 176.600 0.294 0.000 0.923 26 E CA -0.706 55.857 56.400 0.271 0.000 0.796 26 E CB 3.090 32.931 29.700 0.234 0.000 1.262 26 E HN 0.782 nan 8.360 nan 0.000 0.428 27 G N 1.192 110.187 108.800 0.324 0.000 2.347 27 G HA2 -0.020 3.845 3.960 -0.157 0.000 0.303 27 G HA3 -0.020 3.845 3.960 -0.157 0.000 0.303 27 G C -0.781 174.089 174.900 -0.051 0.000 1.481 27 G CA -0.960 44.259 45.100 0.199 0.000 0.914 27 G HN 0.323 nan 8.290 nan 0.000 0.638 28 N N -0.707 117.883 118.700 -0.183 0.000 2.297 28 N HA 0.183 4.829 4.740 -0.157 0.000 0.232 28 N C 1.119 176.711 175.510 0.138 0.000 1.311 28 N CA -0.256 52.713 53.050 -0.135 0.000 0.897 28 N CB 0.150 38.622 38.487 -0.026 0.000 1.137 28 N HN 0.491 nan 8.380 nan 0.000 0.449 29 I N 0.570 121.293 120.570 0.255 0.000 2.826 29 I HA -0.045 4.031 4.170 -0.157 0.000 0.295 29 I C 1.565 177.797 176.117 0.192 0.000 1.213 29 I CA 0.665 62.140 61.300 0.292 0.000 1.436 29 I CB -0.328 37.891 38.000 0.365 0.000 1.348 29 I HN 0.747 nan 8.210 nan 0.000 0.570 30 G N 4.168 113.067 108.800 0.165 0.000 2.176 30 G HA2 -0.302 3.564 3.960 -0.157 0.000 0.252 30 G HA3 -0.302 3.564 3.960 -0.157 0.000 0.252 30 G C 0.772 175.730 174.900 0.097 0.000 1.024 30 G CA 0.543 45.713 45.100 0.116 0.000 0.755 30 G HN 0.836 nan 8.290 nan 0.000 0.507 31 S N -0.975 114.787 115.700 0.103 0.000 2.593 31 S HA 0.426 4.801 4.470 -0.157 0.000 0.217 31 S C 1.946 176.593 174.600 0.079 0.000 0.966 31 S CA 1.010 59.255 58.200 0.076 0.000 0.914 31 S CB 0.410 63.650 63.200 0.068 0.000 0.776 31 S HN 2.307 nan 8.310 nan 0.000 0.523 32 G N 1.685 110.547 108.800 0.102 0.000 2.165 32 G HA2 -0.251 3.615 3.960 -0.157 0.000 0.226 32 G HA3 -0.251 3.615 3.960 -0.157 0.000 0.226 32 G C 0.585 175.585 174.900 0.166 0.000 1.035 32 G CA 0.284 45.458 45.100 0.122 0.000 0.744 32 G HN 0.498 nan 8.290 nan 0.000 0.501 33 K N -0.589 119.906 120.400 0.157 0.000 2.032 33 K HA -0.105 4.120 4.320 -0.157 0.000 0.209 33 K C 2.621 179.355 176.600 0.222 0.000 1.048 33 K CA 1.999 58.400 56.287 0.191 0.000 0.927 33 K CB -0.302 32.302 32.500 0.173 0.000 0.712 33 K HN 0.378 nan 8.250 nan 0.000 0.441 34 T N 0.636 115.283 114.554 0.155 0.000 2.737 34 T HA -0.117 4.139 4.350 -0.157 0.000 0.265 34 T C 1.974 176.749 174.700 0.125 0.000 1.038 34 T CA 1.740 63.910 62.100 0.118 0.000 1.144 34 T CB -0.397 68.508 68.868 0.062 0.000 0.866 34 T HN 0.263 nan 8.240 nan 0.000 0.434 35 T N 0.971 115.602 114.554 0.128 0.000 2.759 35 T HA -0.129 4.127 4.350 -0.157 0.000 0.269 35 T C 1.596 176.400 174.700 0.174 0.000 1.042 35 T CA 1.252 63.411 62.100 0.099 0.000 1.140 35 T CB -0.475 68.457 68.868 0.106 0.000 0.864 35 T HN 0.457 nan 8.240 nan 0.000 0.455 36 Y N 1.332 121.743 120.300 0.184 0.000 2.145 36 Y HA -0.031 4.424 4.550 -0.158 0.000 0.286 36 Y C 2.043 178.186 175.900 0.404 0.000 1.145 36 Y CA 1.089 59.383 58.100 0.323 0.000 1.148 36 Y CB -0.466 38.148 38.460 0.257 0.000 0.981 36 Y HN 0.101 nan 8.280 nan 0.000 0.507 37 L N 0.311 121.756 121.223 0.370 0.000 2.191 37 L HA -0.262 3.984 4.340 -0.157 0.000 0.212 37 L C 1.958 178.972 176.870 0.240 0.000 1.103 37 L CA 1.128 56.162 54.840 0.324 0.000 0.769 37 L CB -0.576 41.604 42.059 0.202 0.000 0.908 37 L HN 0.264 nan 8.230 nan 0.000 0.438 38 N N -0.454 118.291 118.700 0.076 0.000 2.205 38 N HA -0.215 4.431 4.740 -0.157 0.000 0.186 38 N C 1.646 177.071 175.510 -0.141 0.000 1.015 38 N CA 1.263 54.277 53.050 -0.060 0.000 0.862 38 N CB -0.395 37.997 38.487 -0.158 0.000 0.986 38 N HN 0.474 nan 8.380 nan 0.000 0.429 39 H N -1.531 117.484 119.070 -0.092 0.000 2.489 39 H HA -0.012 4.450 4.556 -0.157 0.000 0.293 39 H C 0.769 175.875 175.328 -0.370 0.000 1.066 39 H CA 0.940 56.818 56.048 -0.283 0.000 1.305 39 H CB -0.142 29.343 29.762 -0.461 0.000 1.386 39 H HN 0.223 nan 8.280 nan 0.000 0.551 40 F N 0.022 119.967 119.950 -0.008 0.000 2.732 40 F HA 0.096 4.528 4.527 -0.157 0.000 0.303 40 F C 1.738 177.509 175.800 -0.049 0.000 1.110 40 F CA 0.106 58.138 58.000 0.053 0.000 1.355 40 F CB 0.180 39.249 39.000 0.116 0.000 1.081 40 F HN 0.135 nan 8.300 nan 0.000 0.565 41 E N 1.167 121.364 120.200 -0.005 0.000 2.077 41 E HA -0.229 4.026 4.350 -0.157 0.000 0.193 41 E C 2.214 178.744 176.600 -0.116 0.000 0.989 41 E CA 1.426 57.800 56.400 -0.044 0.000 0.800 41 E CB -0.046 29.610 29.700 -0.074 0.000 0.746 41 E HN 0.470 nan 8.360 nan 0.000 0.452 42 K N 0.045 120.261 120.400 -0.305 0.000 2.209 42 K HA -0.167 4.059 4.320 -0.157 0.000 0.204 42 K C 0.943 177.406 176.600 -0.228 0.000 1.048 42 K CA 1.352 57.431 56.287 -0.347 0.000 0.940 42 K CB -0.266 31.921 32.500 -0.521 0.000 0.729 42 K HN 0.306 nan 8.250 nan 0.000 0.451 43 Y N 1.074 121.405 120.300 0.052 0.000 2.495 43 Y HA 0.209 4.664 4.550 -0.158 0.000 0.293 43 Y C 1.828 177.770 175.900 0.070 0.000 1.186 43 Y CA -0.678 57.462 58.100 0.067 0.000 1.266 43 Y CB 0.302 38.826 38.460 0.107 0.000 1.101 43 Y HN -0.065 nan 8.280 nan 0.000 0.517 44 K N 1.111 121.597 120.400 0.145 0.000 2.281 44 K HA -0.197 4.029 4.320 -0.157 0.000 0.203 44 K C 0.714 177.368 176.600 0.090 0.000 1.046 44 K CA 1.093 57.442 56.287 0.103 0.000 0.938 44 K CB -0.092 32.440 32.500 0.054 0.000 0.737 44 K HN 0.540 nan 8.250 nan 0.000 0.458 45 N N 0.264 119.021 118.700 0.094 0.000 2.396 45 N HA -0.099 4.547 4.740 -0.157 0.000 0.180 45 N C 0.320 175.874 175.510 0.073 0.000 1.028 45 N CA 1.262 54.355 53.050 0.073 0.000 0.893 45 N CB 0.211 38.737 38.487 0.066 0.000 0.967 45 N HN 0.225 nan 8.380 nan 0.000 0.440 46 D N -1.050 119.407 120.400 0.095 0.000 2.474 46 D HA 0.251 4.797 4.640 -0.157 0.000 0.213 46 D C -0.392 175.955 176.300 0.077 0.000 1.120 46 D CA 0.113 54.157 54.000 0.073 0.000 0.836 46 D CB 1.259 42.094 40.800 0.059 0.000 1.019 46 D HN 0.115 nan 8.370 nan 0.000 0.507 47 I N 0.807 121.438 120.570 0.102 0.000 2.465 47 I HA 0.246 4.322 4.170 -0.157 0.000 0.291 47 I C -0.629 175.532 176.117 0.073 0.000 1.014 47 I CA -1.125 60.231 61.300 0.093 0.000 1.093 47 I CB 2.273 40.353 38.000 0.133 0.000 1.267 47 I HN -0.023 nan 8.210 nan 0.000 0.431 48 C N 8.081 127.414 119.300 0.054 0.000 2.349 48 C HA 0.499 4.865 4.460 -0.157 0.000 0.348 48 C C -0.039 174.968 174.990 0.028 0.000 1.223 48 C CA -0.365 58.678 59.018 0.041 0.000 1.746 48 C CB -1.238 26.525 27.740 0.039 0.000 2.360 48 C HN 0.604 nan 8.230 nan 0.000 0.533 49 L N 7.203 128.442 121.223 0.027 0.000 2.298 49 L HA 0.525 4.771 4.340 -0.157 0.000 0.284 49 L C -0.509 176.364 176.870 0.005 0.000 1.013 49 L CA -0.280 54.569 54.840 0.015 0.000 0.824 49 L CB 1.227 43.309 42.059 0.038 0.000 1.221 49 L HN 0.556 nan 8.230 nan 0.000 0.418 50 L N 3.983 125.202 121.223 -0.007 0.000 2.417 50 L HA 0.452 4.698 4.340 -0.157 0.000 0.259 50 L C 0.117 176.971 176.870 -0.027 0.000 1.023 50 L CA -0.312 54.514 54.840 -0.023 0.000 0.901 50 L CB 1.498 43.536 42.059 -0.035 0.000 1.227 50 L HN 0.586 nan 8.230 nan 0.000 0.454 51 T N -2.122 112.415 114.554 -0.028 0.000 2.940 51 T HA 0.429 4.685 4.350 -0.157 0.000 0.288 51 T C 0.219 174.876 174.700 -0.071 0.000 1.045 51 T CA -0.721 61.364 62.100 -0.025 0.000 1.018 51 T CB 1.858 70.729 68.868 0.005 0.000 1.151 51 T HN 0.562 nan 8.240 nan 0.000 0.529 52 E N 1.610 121.765 120.200 -0.075 0.000 2.160 52 E HA -0.140 4.116 4.350 -0.157 0.000 0.180 52 E C -1.448 174.988 176.600 -0.273 0.000 1.452 52 E CA 0.152 56.469 56.400 -0.138 0.000 0.683 52 E CB -0.308 29.337 29.700 -0.093 0.000 1.072 52 E HN 0.591 nan 8.360 nan 0.000 0.332 53 P HA -0.172 nan 4.420 nan 0.000 0.222 53 P C 1.333 177.861 177.300 -1.287 0.000 1.147 53 P CA 0.796 63.487 63.100 -0.681 0.000 0.790 53 P CB 0.140 31.493 31.700 -0.578 0.000 0.780 54 V N 0.767 120.001 119.914 -1.134 0.000 2.568 54 V HA -0.201 3.825 4.120 -0.157 0.000 0.253 54 V C 2.361 178.230 176.094 -0.375 0.000 1.072 54 V CA 1.960 63.756 62.300 -0.840 0.000 1.084 54 V CB -0.890 30.779 31.823 -0.257 0.000 0.676 54 V HN 0.000 nan 8.190 nan 0.000 0.469 55 E N 0.100 120.119 120.200 -0.302 0.000 2.153 55 E HA -0.217 4.039 4.350 -0.157 0.000 0.194 55 E C 2.180 178.720 176.600 -0.100 0.000 0.988 55 E CA 1.198 57.513 56.400 -0.141 0.000 0.811 55 E CB -0.234 29.400 29.700 -0.109 0.000 0.746 55 E HN 0.638 nan 8.360 nan 0.000 0.466 56 K N -0.145 120.143 120.400 -0.186 0.000 2.032 56 K HA -0.142 4.083 4.320 -0.157 0.000 0.209 56 K C 1.915 178.663 176.600 0.246 0.000 1.048 56 K CA 1.398 57.685 56.287 0.000 0.000 0.927 56 K CB -0.147 32.336 32.500 -0.028 0.000 0.712 56 K HN 0.200 nan 8.250 nan 0.000 0.441 57 W N 0.971 122.384 121.300 0.187 0.000 2.699 57 W HA 0.024 4.592 4.660 -0.154 0.000 0.249 57 W C 1.281 177.885 176.519 0.141 0.000 1.280 57 W CA 0.334 57.812 57.345 0.221 0.000 1.345 57 W CB -0.497 29.123 29.460 0.267 0.000 1.128 57 W HN 0.086 nan 8.180 nan 0.000 0.642 58 R N 0.026 120.672 120.500 0.244 0.000 2.300 58 R HA 0.010 4.255 4.340 -0.157 0.000 0.199 58 R C 0.275 176.609 176.300 0.056 0.000 0.920 58 R CA 0.273 56.451 56.100 0.129 0.000 1.046 58 R CB -0.131 30.222 30.300 0.088 0.000 0.984 58 R HN -0.151 nan 8.270 nan 0.000 0.493 59 N N 0.300 119.032 118.700 0.053 0.000 2.751 59 N HA 0.061 4.707 4.740 -0.157 0.000 0.238 59 N C -1.757 173.753 175.510 -0.001 0.000 1.351 59 N CA -0.207 52.850 53.050 0.012 0.000 0.751 59 N CB 1.316 39.810 38.487 0.011 0.000 1.342 59 N HN -0.224 nan 8.380 nan 0.000 0.540 60 V N 3.313 123.187 119.914 -0.068 0.000 2.288 60 V HA 0.326 4.352 4.120 -0.157 0.000 0.266 60 V C 0.412 176.456 176.094 -0.084 0.000 1.048 60 V CA -0.864 61.349 62.300 -0.145 0.000 0.842 60 V CB 0.246 31.826 31.823 -0.405 0.000 1.064 60 V HN 0.639 nan 8.190 nan 0.000 0.472 61 N N 4.502 123.182 118.700 -0.033 0.000 2.702 61 N HA -0.276 4.370 4.740 -0.157 0.000 0.255 61 N C 1.259 176.754 175.510 -0.025 0.000 0.983 61 N CA 1.193 54.231 53.050 -0.019 0.000 0.768 61 N CB -0.786 37.692 38.487 -0.015 0.000 0.918 61 N HN 1.292 nan 8.380 nan 0.000 0.540 62 G N -2.625 106.159 108.800 -0.027 0.000 2.308 62 G HA2 -0.310 3.556 3.960 -0.157 0.000 0.221 62 G HA3 -0.310 3.556 3.960 -0.157 0.000 0.221 62 G C 0.029 174.904 174.900 -0.042 0.000 1.032 62 G CA 0.081 45.165 45.100 -0.028 0.000 0.623 62 G HN 0.375 nan 8.290 nan 0.000 0.506 63 V N 2.233 122.111 119.914 -0.060 0.000 2.530 63 V HA 0.473 4.498 4.120 -0.157 0.000 0.282 63 V C 0.405 176.444 176.094 -0.091 0.000 1.048 63 V CA -0.347 61.899 62.300 -0.089 0.000 0.997 63 V CB 1.610 33.375 31.823 -0.097 0.000 0.987 63 V HN 0.423 nan 8.190 nan 0.000 0.477 64 N N 4.759 123.396 118.700 -0.104 0.000 2.645 64 N HA 0.264 4.910 4.740 -0.157 0.000 0.233 64 N C 0.778 176.222 175.510 -0.111 0.000 1.058 64 N CA -0.138 52.873 53.050 -0.064 0.000 0.942 64 N CB 0.739 39.197 38.487 -0.049 0.000 1.210 64 N HN 0.662 nan 8.380 nan 0.000 0.512 65 L N 1.950 123.154 121.223 -0.032 0.000 2.083 65 L HA -0.181 4.064 4.340 -0.157 0.000 0.209 65 L C 2.009 178.911 176.870 0.052 0.000 1.083 65 L CA 0.734 55.588 54.840 0.024 0.000 0.752 65 L CB -0.302 41.887 42.059 0.217 0.000 0.899 65 L HN 0.422 nan 8.230 nan 0.000 0.433 66 L N 0.339 121.647 121.223 0.142 0.000 2.012 66 L HA -0.264 3.982 4.340 -0.157 0.000 0.210 66 L C 2.531 179.310 176.870 -0.152 0.000 1.073 66 L CA 1.907 56.685 54.840 -0.103 0.000 0.748 66 L CB -0.493 41.678 42.059 0.187 0.000 0.891 66 L HN 0.253 nan 8.230 nan 0.000 0.431 67 E N -0.685 119.481 120.200 -0.056 0.000 2.058 67 E HA -0.253 4.002 4.350 -0.157 0.000 0.194 67 E C 2.251 178.755 176.600 -0.159 0.000 0.997 67 E CA 1.797 58.162 56.400 -0.058 0.000 0.801 67 E CB -0.247 29.410 29.700 -0.072 0.000 0.746 67 E HN 0.565 nan 8.360 nan 0.000 0.450 68 L N 0.623 121.650 121.223 -0.327 0.000 2.046 68 L HA -0.217 4.029 4.340 -0.157 0.000 0.208 68 L C 2.801 179.484 176.870 -0.311 0.000 1.077 68 L CA 1.059 55.560 54.840 -0.565 0.000 0.747 68 L CB -0.476 40.790 42.059 -1.321 0.000 0.896 68 L HN 0.378 nan 8.230 nan 0.000 0.432 69 M N -0.577 118.869 119.600 -0.257 0.000 2.065 69 M HA -0.289 4.097 4.480 -0.157 0.000 0.259 69 M C 2.405 178.570 176.300 -0.224 0.000 1.069 69 M CA 2.174 57.330 55.300 -0.240 0.000 1.110 69 M CB -0.612 31.595 32.600 -0.655 0.000 1.328 69 M HN 0.181 nan 8.290 nan 0.000 0.405 70 Y N 0.425 120.621 120.300 -0.173 0.000 2.293 70 Y HA -0.202 4.255 4.550 -0.155 0.000 0.291 70 Y C 2.478 178.329 175.900 -0.082 0.000 1.137 70 Y CA 1.242 59.262 58.100 -0.132 0.000 1.202 70 Y CB -0.200 38.179 38.460 -0.134 0.000 0.990 70 Y HN 0.312 nan 8.280 nan 0.000 0.537 71 K N -0.700 119.742 120.400 0.069 0.000 2.057 71 K HA -0.149 4.076 4.320 -0.157 0.000 0.206 71 K C 0.154 176.793 176.600 0.065 0.000 1.050 71 K CA 1.502 57.813 56.287 0.040 0.000 0.935 71 K CB 0.053 32.548 32.500 -0.009 0.000 0.715 71 K HN 0.034 nan 8.250 nan 0.000 0.439 72 D N -0.897 119.563 120.400 0.099 0.000 2.735 72 D HA 0.118 4.664 4.640 -0.157 0.000 0.291 72 D C -2.159 174.254 176.300 0.188 0.000 1.205 72 D CA -1.884 52.216 54.000 0.166 0.000 0.777 72 D CB 0.988 41.953 40.800 0.274 0.000 1.234 72 D HN -0.149 nan 8.370 nan 0.000 0.520 73 P HA -0.138 nan 4.420 nan 0.000 0.218 73 P C 1.197 178.550 177.300 0.088 0.000 1.149 73 P CA 0.774 63.925 63.100 0.085 0.000 0.817 73 P CB 0.511 32.238 31.700 0.044 0.000 0.785 74 K N 0.134 120.576 120.400 0.071 0.000 2.209 74 K HA -0.139 4.086 4.320 -0.157 0.000 0.204 74 K C 2.237 178.843 176.600 0.009 0.000 1.048 74 K CA 1.213 57.526 56.287 0.043 0.000 0.940 74 K CB -0.128 32.393 32.500 0.035 0.000 0.729 74 K HN 0.176 nan 8.250 nan 0.000 0.451 75 K N -0.642 119.760 120.400 0.004 0.000 2.202 75 K HA -0.059 4.166 4.320 -0.157 0.000 0.201 75 K C 1.113 177.552 176.600 -0.268 0.000 1.051 75 K CA 0.565 56.759 56.287 -0.154 0.000 0.977 75 K CB 0.185 32.576 32.500 -0.183 0.000 0.792 75 K HN 0.104 nan 8.250 nan 0.000 0.469 76 W N -0.220 121.082 121.300 0.004 0.000 2.975 76 W HA 0.354 5.015 4.660 0.001 0.000 0.316 76 W C 1.723 178.262 176.519 0.033 0.000 1.131 76 W CA 0.076 57.426 57.345 0.009 0.000 1.624 76 W CB 0.624 30.077 29.460 -0.012 0.000 1.038 76 W HN 0.102 nan 8.180 nan 0.000 0.571 77 A N 0.389 123.330 122.820 0.200 0.000 1.933 77 A HA -0.197 4.028 4.320 -0.157 0.000 0.218 77 A C 1.978 179.672 177.584 0.183 0.000 1.175 77 A CA 1.499 53.640 52.037 0.174 0.000 0.628 77 A CB -0.500 18.572 19.000 0.118 0.000 0.814 77 A HN 0.220 nan 8.150 nan 0.000 0.444 78 M N 0.077 119.740 119.600 0.104 0.000 2.123 78 M HA -0.022 4.364 4.480 -0.157 0.000 0.263 78 M C -0.988 175.330 176.300 0.030 0.000 1.069 78 M CA 1.607 56.939 55.300 0.053 0.000 1.133 78 M CB -1.310 31.298 32.600 0.014 0.000 1.356 78 M HN 0.201 nan 8.290 nan 0.000 0.415 79 P HA -0.170 nan 4.420 nan 0.000 0.218 79 P C 1.694 179.067 177.300 0.122 0.000 1.149 79 P CA 1.196 64.331 63.100 0.058 0.000 0.817 79 P CB -0.583 31.157 31.700 0.066 0.000 0.785 80 F N 1.614 121.607 119.950 0.072 0.000 2.069 80 F HA -0.196 4.231 4.527 -0.166 0.000 0.298 80 F C 2.295 178.018 175.800 -0.128 0.000 1.113 80 F CA 1.800 59.795 58.000 -0.008 0.000 1.214 80 F CB -0.824 38.152 39.000 -0.039 0.000 0.978 80 F HN -0.210 nan 8.300 nan 0.000 0.474 81 Q N -0.092 119.626 119.800 -0.135 0.000 2.167 81 Q HA -0.158 4.088 4.340 -0.157 0.000 0.202 81 Q C 2.566 178.376 176.000 -0.317 0.000 0.970 81 Q CA 1.409 57.049 55.803 -0.272 0.000 0.855 81 Q CB -0.949 27.788 28.738 -0.001 0.000 0.911 81 Q HN 0.487 nan 8.270 nan 0.000 0.438 82 S N -0.189 115.370 115.700 -0.235 0.000 2.359 82 S HA -0.194 4.182 4.470 -0.157 0.000 0.224 82 S C 1.851 176.266 174.600 -0.308 0.000 1.035 82 S CA 1.065 59.086 58.200 -0.297 0.000 1.018 82 S CB -0.265 62.792 63.200 -0.239 0.000 0.876 82 S HN 0.477 nan 8.310 nan 0.000 0.448 83 Y N 1.748 121.822 120.300 -0.377 0.000 2.293 83 Y HA -0.017 4.441 4.550 -0.153 0.000 0.291 83 Y C 2.134 177.757 175.900 -0.461 0.000 1.137 83 Y CA 1.247 59.137 58.100 -0.351 0.000 1.202 83 Y CB -0.429 37.881 38.460 -0.250 0.000 0.990 83 Y HN 0.118 nan 8.280 nan 0.000 0.537 84 V N -0.485 118.930 119.914 -0.833 0.000 2.261 84 V HA -0.359 3.667 4.120 -0.157 0.000 0.246 84 V C 2.267 178.057 176.094 -0.508 0.000 1.047 84 V CA 2.482 64.194 62.300 -0.980 0.000 1.015 84 V CB -1.245 29.773 31.823 -1.343 0.000 0.642 84 V HN 0.443 nan 8.190 nan 0.000 0.446 85 T N 0.716 115.022 114.554 -0.414 0.000 2.624 85 T HA -0.284 3.971 4.350 -0.157 0.000 0.268 85 T C 1.883 176.421 174.700 -0.271 0.000 1.041 85 T CA 2.213 64.155 62.100 -0.263 0.000 1.159 85 T CB -0.500 68.194 68.868 -0.290 0.000 0.863 85 T HN 0.303 nan 8.240 nan 0.000 0.434 86 L N 1.639 122.640 121.223 -0.370 0.000 1.971 86 L HA -0.166 4.080 4.340 -0.157 0.000 0.215 86 L C 2.806 179.500 176.870 -0.293 0.000 1.072 86 L CA 2.720 57.354 54.840 -0.343 0.000 0.758 86 L CB -1.549 40.265 42.059 -0.408 0.000 0.889 86 L HN 0.526 nan 8.230 nan 0.000 0.433 87 T N -3.561 110.763 114.554 -0.383 0.000 2.759 87 T HA -0.230 4.026 4.350 -0.157 0.000 0.269 87 T C 1.913 176.543 174.700 -0.117 0.000 1.042 87 T CA 1.623 63.595 62.100 -0.214 0.000 1.140 87 T CB -0.428 68.402 68.868 -0.062 0.000 0.864 87 T HN 0.248 nan 8.240 nan 0.000 0.455 88 M N 0.647 120.180 119.600 -0.111 0.000 2.067 88 M HA 0.080 4.465 4.480 -0.157 0.000 0.260 88 M C 2.341 178.569 176.300 -0.120 0.000 1.069 88 M CA 1.057 56.265 55.300 -0.153 0.000 1.117 88 M CB -1.520 31.034 32.600 -0.077 0.000 1.334 88 M HN 0.259 nan 8.290 nan 0.000 0.407 89 L N 0.627 121.850 121.223 -0.000 0.000 2.021 89 L HA -0.245 4.001 4.340 -0.157 0.000 0.215 89 L C 2.525 179.423 176.870 0.047 0.000 1.074 89 L CA 1.946 56.825 54.840 0.064 0.000 0.760 89 L CB -1.426 40.633 42.059 -0.000 0.000 0.889 89 L HN 0.440 nan 8.230 nan 0.000 0.433 90 Q N -1.732 118.056 119.800 -0.021 0.000 2.135 90 Q HA -0.177 4.068 4.340 -0.157 0.000 0.204 90 Q C 2.326 178.325 176.000 -0.002 0.000 0.981 90 Q CA 1.856 57.659 55.803 0.001 0.000 0.856 90 Q CB -0.157 28.561 28.738 -0.035 0.000 0.902 90 Q HN 0.438 nan 8.270 nan 0.000 0.425 91 S N -0.493 115.166 115.700 -0.068 0.000 2.357 91 S HA -0.105 4.271 4.470 -0.157 0.000 0.221 91 S C 1.654 176.214 174.600 -0.066 0.000 1.031 91 S CA 0.594 58.736 58.200 -0.097 0.000 0.982 91 S CB -0.217 62.877 63.200 -0.178 0.000 0.853 91 S HN 0.430 nan 8.310 nan 0.000 0.458 92 H N 1.365 120.434 119.070 -0.001 0.000 2.390 92 H HA -0.081 4.381 4.556 -0.158 0.000 0.298 92 H C 2.419 177.746 175.328 -0.002 0.000 1.106 92 H CA 1.905 57.948 56.048 -0.009 0.000 1.297 92 H CB -0.710 29.026 29.762 -0.044 0.000 1.375 92 H HN 0.568 nan 8.280 nan 0.000 0.509 93 T N -2.139 112.497 114.554 0.136 0.000 3.069 93 T HA 0.488 4.743 4.350 -0.157 0.000 0.252 93 T C 0.953 175.676 174.700 0.039 0.000 1.053 93 T CA 0.190 62.334 62.100 0.073 0.000 0.964 93 T CB -0.050 68.901 68.868 0.138 0.000 1.005 93 T HN 0.370 nan 8.240 nan 0.000 0.532 94 A N 3.874 126.725 122.820 0.052 0.000 2.565 94 A HA 0.449 4.674 4.320 -0.157 0.000 0.237 94 A C -1.919 175.678 177.584 0.022 0.000 1.053 94 A CA -0.927 51.133 52.037 0.039 0.000 0.755 94 A CB -0.194 18.822 19.000 0.026 0.000 0.980 94 A HN 0.417 nan 8.150 nan 0.000 0.506 95 P HA 0.417 nan 4.420 nan 0.000 0.277 95 P C -0.341 176.970 177.300 0.018 0.000 1.240 95 P CA -0.009 63.097 63.100 0.009 0.000 0.798 95 P CB 1.465 33.171 31.700 0.010 0.000 0.979 96 T N 0.925 115.491 114.554 0.019 0.000 3.047 96 T HA 0.227 4.483 4.350 -0.157 0.000 0.340 96 T C 0.246 174.961 174.700 0.025 0.000 1.421 96 T CA -0.582 61.533 62.100 0.025 0.000 1.090 96 T CB 0.362 69.250 68.868 0.032 0.000 1.292 96 T HN 0.189 nan 8.240 nan 0.000 0.480 97 N N 2.174 120.889 118.700 0.025 0.000 2.336 97 N HA 0.143 4.789 4.740 -0.157 0.000 0.189 97 N C 0.151 175.679 175.510 0.030 0.000 1.113 97 N CA 0.197 53.262 53.050 0.025 0.000 0.858 97 N CB 0.305 38.804 38.487 0.021 0.000 0.970 97 N HN 0.532 nan 8.380 nan 0.000 0.471 98 K N 0.721 121.142 120.400 0.036 0.000 2.202 98 K HA 0.181 4.407 4.320 -0.157 0.000 0.264 98 K C 0.851 177.479 176.600 0.047 0.000 1.010 98 K CA -0.039 56.273 56.287 0.041 0.000 0.940 98 K CB 1.158 33.686 32.500 0.047 0.000 0.983 98 K HN -0.096 nan 8.250 nan 0.000 0.475 99 K N 0.993 121.421 120.400 0.046 0.000 2.404 99 K HA 0.075 4.301 4.320 -0.157 0.000 0.194 99 K C -0.315 176.330 176.600 0.075 0.000 1.023 99 K CA 0.077 56.395 56.287 0.051 0.000 1.094 99 K CB 0.097 32.614 32.500 0.029 0.000 0.841 99 K HN 0.240 nan 8.250 nan 0.000 0.523 100 L N 0.435 121.704 121.223 0.078 0.000 2.482 100 L HA 0.331 4.576 4.340 -0.157 0.000 0.263 100 L C -1.755 175.170 176.870 0.092 0.000 0.957 100 L CA -0.551 54.353 54.840 0.107 0.000 0.836 100 L CB 1.901 44.003 42.059 0.070 0.000 1.324 100 L HN -0.230 nan 8.230 nan 0.000 0.406 101 K N 5.458 125.923 120.400 0.108 0.000 2.345 101 K HA 0.733 4.959 4.320 -0.157 0.000 0.255 101 K C -1.710 174.922 176.600 0.054 0.000 0.934 101 K CA -0.567 55.762 56.287 0.070 0.000 0.801 101 K CB 1.306 33.850 32.500 0.072 0.000 1.137 101 K HN 0.686 nan 8.250 nan 0.000 0.424 102 I N 4.537 125.109 120.570 0.003 0.000 2.498 102 I HA 0.388 4.464 4.170 -0.157 0.000 0.290 102 I C -0.692 175.417 176.117 -0.015 0.000 1.032 102 I CA -0.867 60.409 61.300 -0.039 0.000 1.073 102 I CB 2.059 39.936 38.000 -0.206 0.000 1.251 102 I HN 0.549 nan 8.210 nan 0.000 0.426 103 M N 4.587 124.199 119.600 0.021 0.000 2.327 103 M HA 0.316 4.701 4.480 -0.157 0.000 0.298 103 M C -0.494 175.844 176.300 0.064 0.000 1.065 103 M CA -0.542 54.773 55.300 0.025 0.000 0.916 103 M CB 2.872 35.482 32.600 0.017 0.000 1.630 103 M HN 0.526 nan 8.290 nan 0.000 0.442 104 E N 4.320 124.554 120.200 0.057 0.000 2.324 104 E HA 0.220 4.475 4.350 -0.157 0.000 0.271 104 E C -0.278 176.393 176.600 0.118 0.000 1.028 104 E CA 0.172 56.630 56.400 0.097 0.000 0.890 104 E CB 0.650 30.392 29.700 0.069 0.000 1.004 104 E HN 0.541 nan 8.360 nan 0.000 0.431 105 R N 1.120 121.738 120.500 0.197 0.000 3.673 105 R HA -0.229 4.016 4.340 -0.157 0.000 0.551 105 R C -0.722 175.721 176.300 0.238 0.000 0.241 105 R CA 1.243 57.502 56.100 0.264 0.000 1.708 105 R CB -1.485 28.989 30.300 0.291 0.000 0.969 105 R HN 0.854 nan 8.270 nan 0.000 0.581 106 S N -1.907 113.952 115.700 0.264 0.000 2.636 106 S HA 0.339 4.714 4.470 -0.157 0.000 0.266 106 S C 0.393 175.087 174.600 0.156 0.000 1.147 106 S CA -0.396 57.988 58.200 0.307 0.000 0.815 106 S CB 1.044 64.596 63.200 0.587 0.000 1.119 106 S HN 0.737 nan 8.310 nan 0.000 0.470 107 I N 0.349 120.976 120.570 0.095 0.000 2.454 107 I HA -0.039 4.036 4.170 -0.157 0.000 0.254 107 I C 1.533 177.321 176.117 -0.548 0.000 1.156 107 I CA 1.316 62.456 61.300 -0.266 0.000 1.433 107 I CB -0.252 37.536 38.000 -0.355 0.000 1.082 107 I HN 0.680 nan 8.210 nan 0.000 0.432 108 F N 0.944 120.714 119.950 -0.300 0.000 2.102 108 F HA -0.236 4.197 4.527 -0.156 0.000 0.298 108 F C 2.913 178.152 175.800 -0.935 0.000 1.105 108 F CA 1.499 59.046 58.000 -0.755 0.000 1.239 108 F CB -1.021 37.705 39.000 -0.456 0.000 0.991 108 F HN 0.167 nan 8.300 nan 0.000 0.474 109 S N 0.405 115.929 115.700 -0.293 0.000 2.402 109 S HA -0.095 4.281 4.470 -0.157 0.000 0.229 109 S C 2.168 176.779 174.600 0.017 0.000 1.021 109 S CA 0.609 58.735 58.200 -0.124 0.000 0.974 109 S CB -0.937 62.504 63.200 0.402 0.000 0.800 109 S HN 0.295 nan 8.310 nan 0.000 0.484 110 A N 2.679 125.468 122.820 -0.052 0.000 1.858 110 A HA -0.071 4.154 4.320 -0.157 0.000 0.216 110 A C 2.344 179.857 177.584 -0.117 0.000 1.190 110 A CA 1.598 53.623 52.037 -0.020 0.000 0.617 110 A CB -0.749 18.193 19.000 -0.097 0.000 0.827 110 A HN 0.550 nan 8.150 nan 0.000 0.443 111 R N -1.675 118.522 120.500 -0.505 0.000 2.062 111 R HA -0.102 4.143 4.340 -0.157 0.000 0.231 111 R C 1.919 177.989 176.300 -0.383 0.000 1.136 111 R CA 1.806 57.455 56.100 -0.750 0.000 0.948 111 R CB -0.394 28.978 30.300 -1.547 0.000 0.845 111 R HN 0.675 nan 8.270 nan 0.000 0.430 112 Y N -1.250 118.800 120.300 -0.418 0.000 2.519 112 Y HA -0.064 4.392 4.550 -0.157 0.000 0.287 112 Y C 2.095 177.816 175.900 -0.298 0.000 1.128 112 Y CA -0.152 57.710 58.100 -0.396 0.000 1.282 112 Y CB 0.391 38.433 38.460 -0.696 0.000 1.027 112 Y HN 0.200 nan 8.280 nan 0.000 0.551 113 C N -1.915 117.298 119.300 -0.144 0.000 2.662 113 C HA 0.114 4.480 4.460 -0.157 0.000 0.307 113 C C 2.166 177.052 174.990 -0.173 0.000 1.796 113 C CA -0.228 58.651 59.018 -0.232 0.000 2.153 113 C CB -1.028 26.412 27.740 -0.500 0.000 1.725 113 C HN 0.341 nan 8.230 nan 0.000 0.733 114 F N 1.501 121.447 119.950 -0.007 0.000 2.163 114 F HA -0.050 4.382 4.527 -0.159 0.000 0.297 114 F C 2.387 178.243 175.800 0.092 0.000 1.094 114 F CA 1.271 59.313 58.000 0.071 0.000 1.290 114 F CB -0.960 38.114 39.000 0.122 0.000 1.017 114 F HN -0.041 nan 8.300 nan 0.000 0.483 115 V N -0.020 120.049 119.914 0.258 0.000 2.295 115 V HA -0.268 3.757 4.120 -0.157 0.000 0.246 115 V C 2.422 178.632 176.094 0.193 0.000 1.049 115 V CA 2.138 64.584 62.300 0.243 0.000 1.024 115 V CB -0.518 31.476 31.823 0.286 0.000 0.648 115 V HN 0.223 nan 8.190 nan 0.000 0.447 116 E N 1.072 121.348 120.200 0.128 0.000 2.085 116 E HA -0.257 3.998 4.350 -0.157 0.000 0.194 116 E C 1.940 178.534 176.600 -0.009 0.000 0.994 116 E CA 2.022 58.445 56.400 0.038 0.000 0.801 116 E CB -0.567 29.148 29.700 0.025 0.000 0.743 116 E HN 0.602 nan 8.360 nan 0.000 0.453 117 N N -0.749 117.955 118.700 0.006 0.000 2.166 117 N HA -0.086 4.560 4.740 -0.157 0.000 0.186 117 N C 1.713 177.273 175.510 0.083 0.000 1.019 117 N CA 1.609 54.664 53.050 0.008 0.000 0.856 117 N CB -0.105 38.341 38.487 -0.069 0.000 0.993 117 N HN 0.234 nan 8.380 nan 0.000 0.426 118 M N -0.439 119.244 119.600 0.138 0.000 2.296 118 M HA -0.066 4.320 4.480 -0.157 0.000 0.265 118 M C 2.207 178.556 176.300 0.083 0.000 1.064 118 M CA 0.804 56.198 55.300 0.158 0.000 1.109 118 M CB -0.091 32.628 32.600 0.199 0.000 1.396 118 M HN 0.179 nan 8.290 nan 0.000 0.430 119 R N 0.826 121.336 120.500 0.016 0.000 2.062 119 R HA -0.120 4.126 4.340 -0.157 0.000 0.231 119 R C 2.179 178.428 176.300 -0.085 0.000 1.136 119 R CA 1.590 57.628 56.100 -0.102 0.000 0.948 119 R CB -0.098 29.952 30.300 -0.417 0.000 0.845 119 R HN 0.266 nan 8.270 nan 0.000 0.430 120 R N 0.591 121.045 120.500 -0.076 0.000 2.096 120 R HA -0.179 4.067 4.340 -0.157 0.000 0.240 120 R C 2.051 178.353 176.300 0.004 0.000 1.139 120 R CA 2.245 58.321 56.100 -0.042 0.000 0.952 120 R CB -0.634 29.648 30.300 -0.030 0.000 0.854 120 R HN 0.640 nan 8.270 nan 0.000 0.436 121 N N -0.985 117.741 118.700 0.044 0.000 2.467 121 N HA -0.022 4.624 4.740 -0.157 0.000 0.184 121 N C 0.912 176.455 175.510 0.054 0.000 1.106 121 N CA 0.567 53.658 53.050 0.068 0.000 0.892 121 N CB 0.589 39.152 38.487 0.127 0.000 0.969 121 N HN 0.282 nan 8.380 nan 0.000 0.454 122 G N -0.047 108.778 108.800 0.040 0.000 2.175 122 G HA2 -0.302 3.564 3.960 -0.157 0.000 0.244 122 G HA3 -0.302 3.564 3.960 -0.157 0.000 0.244 122 G C 0.876 175.805 174.900 0.047 0.000 0.982 122 G CA 0.325 45.445 45.100 0.034 0.000 0.641 122 G HN 0.401 nan 8.290 nan 0.000 0.527 123 S N -0.434 115.306 115.700 0.066 0.000 2.406 123 S HA 0.202 4.578 4.470 -0.157 0.000 0.228 123 S C 1.047 175.692 174.600 0.075 0.000 1.020 123 S CA 0.611 58.854 58.200 0.072 0.000 0.965 123 S CB 0.116 63.370 63.200 0.089 0.000 0.798 123 S HN 0.490 nan 8.310 nan 0.000 0.488 124 L N 2.913 124.187 121.223 0.085 0.000 2.265 124 L HA 0.326 4.572 4.340 -0.157 0.000 0.289 124 L C 0.075 176.995 176.870 0.082 0.000 1.033 124 L CA -0.582 54.317 54.840 0.098 0.000 0.814 124 L CB 0.984 43.132 42.059 0.149 0.000 1.203 124 L HN 0.113 nan 8.230 nan 0.000 0.423 125 E N 2.696 122.939 120.200 0.072 0.000 2.371 125 E HA 0.050 4.305 4.350 -0.157 0.000 0.257 125 E C 0.440 177.101 176.600 0.102 0.000 1.134 125 E CA -0.526 55.912 56.400 0.063 0.000 0.919 125 E CB 0.915 30.641 29.700 0.043 0.000 1.025 125 E HN 0.500 nan 8.360 nan 0.000 0.438 126 Q N 1.000 120.857 119.800 0.096 0.000 2.118 126 Q HA -0.199 4.047 4.340 -0.157 0.000 0.211 126 Q C 1.955 178.046 176.000 0.151 0.000 0.998 126 Q CA 2.300 58.193 55.803 0.149 0.000 0.872 126 Q CB -0.720 28.079 28.738 0.102 0.000 0.925 126 Q HN 0.840 nan 8.270 nan 0.000 0.414 127 G N 0.167 109.019 108.800 0.087 0.000 2.442 127 G HA2 -0.250 3.616 3.960 -0.157 0.000 0.219 127 G HA3 -0.250 3.616 3.960 -0.157 0.000 0.219 127 G C 1.478 176.411 174.900 0.055 0.000 1.141 127 G CA 1.055 46.188 45.100 0.054 0.000 0.763 127 G HN 0.250 nan 8.290 nan 0.000 0.554 128 M N -1.102 118.543 119.600 0.075 0.000 2.123 128 M HA 0.061 4.447 4.480 -0.157 0.000 0.263 128 M C 2.332 178.702 176.300 0.117 0.000 1.069 128 M CA 1.156 56.502 55.300 0.076 0.000 1.133 128 M CB -0.381 32.263 32.600 0.074 0.000 1.356 128 M HN 0.303 nan 8.290 nan 0.000 0.415 129 Y N 1.500 121.828 120.300 0.046 0.000 2.128 129 Y HA -0.281 4.172 4.550 -0.162 0.000 0.284 129 Y C 2.024 177.966 175.900 0.070 0.000 1.154 129 Y CA 1.812 59.952 58.100 0.066 0.000 1.149 129 Y CB -0.519 37.980 38.460 0.065 0.000 0.976 129 Y HN 0.239 nan 8.280 nan 0.000 0.505 130 N N -0.478 118.169 118.700 -0.089 0.000 2.104 130 N HA -0.163 4.482 4.740 -0.157 0.000 0.190 130 N C 1.792 177.224 175.510 -0.131 0.000 1.024 130 N CA 2.122 55.080 53.050 -0.154 0.000 0.853 130 N CB -0.786 37.689 38.487 -0.020 0.000 1.008 130 N HN 0.416 nan 8.380 nan 0.000 0.424 131 T N 1.299 115.820 114.554 -0.055 0.000 2.777 131 T HA 0.038 4.294 4.350 -0.157 0.000 0.266 131 T C 2.064 176.778 174.700 0.023 0.000 1.040 131 T CA 0.564 62.659 62.100 -0.009 0.000 1.141 131 T CB -0.161 68.728 68.868 0.035 0.000 0.868 131 T HN 0.129 nan 8.240 nan 0.000 0.444 132 L N 0.706 121.902 121.223 -0.044 0.000 2.027 132 L HA -0.060 4.186 4.340 -0.157 0.000 0.206 132 L C 2.919 179.688 176.870 -0.168 0.000 1.074 132 L CA 1.119 55.879 54.840 -0.134 0.000 0.745 132 L CB -0.473 41.547 42.059 -0.065 0.000 0.898 132 L HN 0.129 nan 8.230 nan 0.000 0.433 133 E N 0.006 120.133 120.200 -0.122 0.000 2.110 133 E HA -0.187 4.069 4.350 -0.157 0.000 0.193 133 E C 2.137 178.739 176.600 0.003 0.000 0.988 133 E CA 0.898 57.283 56.400 -0.025 0.000 0.804 133 E CB -0.053 29.461 29.700 -0.310 0.000 0.745 133 E HN 0.419 nan 8.360 nan 0.000 0.458 134 E N -0.407 119.753 120.200 -0.068 0.000 2.106 134 E HA -0.156 4.100 4.350 -0.157 0.000 0.192 134 E C 1.972 178.528 176.600 -0.073 0.000 0.984 134 E CA 0.472 56.822 56.400 -0.083 0.000 0.806 134 E CB -0.405 29.203 29.700 -0.152 0.000 0.750 134 E HN 0.387 nan 8.360 nan 0.000 0.458 135 W N 0.572 121.786 121.300 -0.144 0.000 2.333 135 W HA -0.214 4.351 4.660 -0.158 0.000 0.316 135 W C 2.250 178.701 176.519 -0.113 0.000 1.215 135 W CA 1.254 58.503 57.345 -0.161 0.000 1.278 135 W CB -0.750 28.520 29.460 -0.317 0.000 1.154 135 W HN 0.164 nan 8.180 nan 0.000 0.486 136 Y N 0.342 120.754 120.300 0.187 0.000 2.102 136 Y HA -0.379 4.076 4.550 -0.157 0.000 0.280 136 Y C 2.350 178.273 175.900 0.038 0.000 1.178 136 Y CA 1.765 59.894 58.100 0.047 0.000 1.146 136 Y CB -0.577 37.857 38.460 -0.044 0.000 0.968 136 Y HN -0.081 nan 8.280 nan 0.000 0.504 137 K N -0.659 119.856 120.400 0.192 0.000 2.001 137 K HA -0.193 4.032 4.320 -0.157 0.000 0.208 137 K C 1.865 178.525 176.600 0.100 0.000 1.048 137 K CA 1.714 58.068 56.287 0.113 0.000 0.932 137 K CB -0.522 32.021 32.500 0.072 0.000 0.715 137 K HN 0.183 nan 8.250 nan 0.000 0.437 138 F N 1.792 121.723 119.950 -0.031 0.000 2.126 138 F HA -0.173 4.260 4.527 -0.157 0.000 0.299 138 F C 1.772 177.589 175.800 0.029 0.000 1.096 138 F CA 1.293 59.258 58.000 -0.059 0.000 1.255 138 F CB -0.141 38.729 39.000 -0.216 0.000 0.997 138 F HN -0.083 nan 8.300 nan 0.000 0.479 139 I N 0.419 121.050 120.570 0.102 0.000 2.208 139 I HA -0.306 3.769 4.170 -0.157 0.000 0.245 139 I C 2.277 178.351 176.117 -0.072 0.000 1.097 139 I CA 1.683 62.997 61.300 0.023 0.000 1.363 139 I CB -0.626 37.458 38.000 0.140 0.000 1.051 139 I HN 0.201 nan 8.210 nan 0.000 0.413 140 E N 0.742 120.925 120.200 -0.028 0.000 2.097 140 E HA -0.277 3.978 4.350 -0.157 0.000 0.196 140 E C 2.041 178.598 176.600 -0.072 0.000 1.000 140 E CA 1.603 57.986 56.400 -0.029 0.000 0.804 140 E CB -0.204 29.505 29.700 0.017 0.000 0.740 140 E HN 0.607 nan 8.360 nan 0.000 0.454 141 E N 0.189 120.302 120.200 -0.144 0.000 2.152 141 E HA -0.104 4.152 4.350 -0.157 0.000 0.192 141 E C 2.100 178.556 176.600 -0.241 0.000 0.983 141 E CA 1.379 57.671 56.400 -0.180 0.000 0.818 141 E CB 0.104 29.678 29.700 -0.210 0.000 0.758 141 E HN 0.198 nan 8.360 nan 0.000 0.467 142 S N -0.271 115.206 115.700 -0.373 0.000 2.514 142 S HA 0.190 4.566 4.470 -0.157 0.000 0.223 142 S C 0.707 175.254 174.600 -0.090 0.000 1.046 142 S CA -0.286 57.714 58.200 -0.334 0.000 0.914 142 S CB 0.347 63.121 63.200 -0.709 0.000 0.807 142 S HN -0.010 nan 8.310 nan 0.000 0.497 143 I N 2.225 122.769 120.570 -0.044 0.000 2.466 143 I HA 0.355 4.431 4.170 -0.157 0.000 0.289 143 I C -0.670 175.488 176.117 0.068 0.000 1.026 143 I CA -0.882 60.466 61.300 0.080 0.000 1.078 143 I CB 1.672 39.731 38.000 0.098 0.000 1.249 143 I HN 0.136 nan 8.210 nan 0.000 0.429 144 H N 6.091 125.166 119.070 0.008 0.000 2.899 144 H HA 0.345 4.807 4.556 -0.157 0.000 0.303 144 H C -1.052 174.258 175.328 -0.030 0.000 1.042 144 H CA 0.054 56.090 56.048 -0.021 0.000 1.479 144 H CB 0.789 30.529 29.762 -0.036 0.000 1.493 144 H HN 0.276 nan 8.280 nan 0.000 0.534 145 V N 6.665 126.246 119.914 -0.555 0.000 2.275 145 V HA 0.091 4.117 4.120 -0.157 0.000 0.272 145 V C 0.032 175.778 176.094 -0.581 0.000 1.028 145 V CA -0.812 61.175 62.300 -0.521 0.000 0.810 145 V CB 0.594 32.133 31.823 -0.473 0.000 1.043 145 V HN 0.773 nan 8.190 nan 0.000 0.453 146 Q N 3.516 122.987 119.800 -0.548 0.000 2.271 146 Q HA 0.543 4.788 4.340 -0.157 0.000 0.273 146 Q C -0.156 175.788 176.000 -0.094 0.000 1.051 146 Q CA 0.413 56.066 55.803 -0.249 0.000 0.901 146 Q CB 1.025 29.757 28.738 -0.010 0.000 1.174 146 Q HN 0.904 nan 8.270 nan 0.000 0.385 147 A N 4.810 127.569 122.820 -0.101 0.000 2.547 147 A HA 0.325 4.550 4.320 -0.157 0.000 0.279 147 A C -0.737 176.726 177.584 -0.202 0.000 1.088 147 A CA -0.660 51.321 52.037 -0.094 0.000 0.796 147 A CB 0.945 19.924 19.000 -0.034 0.000 1.308 147 A HN 0.908 nan 8.150 nan 0.000 0.415 148 D N 0.997 121.182 120.400 -0.358 0.000 2.431 148 D HA 0.164 4.710 4.640 -0.157 0.000 0.227 148 D C -0.194 175.911 176.300 -0.326 0.000 1.030 148 D CA 0.625 54.300 54.000 -0.543 0.000 0.897 148 D CB 0.792 40.741 40.800 -1.418 0.000 1.058 148 D HN 0.401 nan 8.370 nan 0.000 0.500 149 L N 1.033 122.141 121.223 -0.193 0.000 2.464 149 L HA 0.426 4.671 4.340 -0.157 0.000 0.266 149 L C -1.795 175.080 176.870 0.008 0.000 0.965 149 L CA -0.555 54.281 54.840 -0.007 0.000 0.833 149 L CB 2.478 44.644 42.059 0.177 0.000 1.296 149 L HN -0.217 nan 8.230 nan 0.000 0.405 150 I N 5.852 126.410 120.570 -0.019 0.000 2.339 150 I HA 0.402 4.477 4.170 -0.157 0.000 0.290 150 I C -0.410 175.707 176.117 -0.001 0.000 0.994 150 I CA -0.377 60.909 61.300 -0.023 0.000 1.191 150 I CB 1.437 39.352 38.000 -0.142 0.000 1.343 150 I HN 0.476 nan 8.210 nan 0.000 0.458 151 I N 6.818 127.412 120.570 0.041 0.000 2.312 151 I HA 0.093 4.168 4.170 -0.157 0.000 0.291 151 I C -0.728 175.420 176.117 0.051 0.000 1.031 151 I CA -0.478 60.841 61.300 0.032 0.000 1.293 151 I CB 0.455 38.471 38.000 0.027 0.000 1.403 151 I HN 0.461 nan 8.210 nan 0.000 0.484 152 Y N 8.141 128.367 120.300 -0.124 0.000 2.385 152 Y HA 0.399 4.855 4.550 -0.157 0.000 0.341 152 Y C -0.538 175.292 175.900 -0.118 0.000 0.965 152 Y CA -1.482 56.544 58.100 -0.123 0.000 1.180 152 Y CB 0.694 39.059 38.460 -0.158 0.000 1.139 152 Y HN 0.361 nan 8.280 nan 0.000 0.502 153 L N 8.166 129.390 121.223 0.001 0.000 2.356 153 L HA 0.383 4.628 4.340 -0.157 0.000 0.282 153 L C 0.459 177.163 176.870 -0.275 0.000 1.132 153 L CA -0.229 54.507 54.840 -0.173 0.000 0.923 153 L CB 0.114 42.116 42.059 -0.095 0.000 1.278 153 L HN 0.505 nan 8.230 nan 0.000 0.436 154 R N 2.537 122.708 120.500 -0.547 0.000 2.308 154 R HA 0.460 4.706 4.340 -0.157 0.000 0.305 154 R C -0.211 175.961 176.300 -0.214 0.000 1.053 154 R CA -0.083 55.654 56.100 -0.605 0.000 0.957 154 R CB 1.056 30.886 30.300 -0.783 0.000 1.022 154 R HN 0.644 nan 8.270 nan 0.000 0.461 155 T N -0.102 114.406 114.554 -0.078 0.000 2.865 155 T HA 0.395 4.651 4.350 -0.157 0.000 0.294 155 T C -0.381 174.248 174.700 -0.119 0.000 1.119 155 T CA -0.964 61.101 62.100 -0.059 0.000 1.007 155 T CB 1.464 70.317 68.868 -0.024 0.000 1.225 155 T HN 0.549 nan 8.240 nan 0.000 0.515 156 S N 0.387 115.997 115.700 -0.148 0.000 2.586 156 S HA 0.424 4.799 4.470 -0.157 0.000 0.274 156 S C -1.939 172.530 174.600 -0.219 0.000 1.281 156 S CA -1.203 56.839 58.200 -0.263 0.000 1.035 156 S CB 0.720 63.834 63.200 -0.144 0.000 0.962 156 S HN 0.522 nan 8.310 nan 0.000 0.512 157 P HA -0.138 nan 4.420 nan 0.000 0.217 157 P C 0.893 178.194 177.300 0.001 0.000 1.148 157 P CA 1.314 64.352 63.100 -0.103 0.000 0.834 157 P CB 0.043 31.685 31.700 -0.097 0.000 0.783 158 E N -1.060 119.131 120.200 -0.016 0.000 2.072 158 E HA -0.088 4.167 4.350 -0.157 0.000 0.190 158 E C 2.028 178.682 176.600 0.090 0.000 0.982 158 E CA 0.754 57.185 56.400 0.051 0.000 0.803 158 E CB -1.060 28.649 29.700 0.015 0.000 0.755 158 E HN 0.006 nan 8.360 nan 0.000 0.453 159 V N 1.024 120.961 119.914 0.037 0.000 2.358 159 V HA -0.262 3.763 4.120 -0.157 0.000 0.246 159 V C 2.224 178.354 176.094 0.059 0.000 1.047 159 V CA 1.787 64.110 62.300 0.037 0.000 1.035 159 V CB -0.813 31.014 31.823 0.008 0.000 0.658 159 V HN 0.353 nan 8.190 nan 0.000 0.452 160 A N -0.932 121.928 122.820 0.067 0.000 1.908 160 A HA -0.301 3.925 4.320 -0.157 0.000 0.218 160 A C 2.170 179.839 177.584 0.141 0.000 1.181 160 A CA 2.259 54.354 52.037 0.096 0.000 0.627 160 A CB -0.804 18.256 19.000 0.100 0.000 0.818 160 A HN 0.636 nan 8.150 nan 0.000 0.445 161 Y N 0.515 120.834 120.300 0.032 0.000 2.242 161 Y HA -0.136 4.318 4.550 -0.159 0.000 0.291 161 Y C 2.364 178.280 175.900 0.028 0.000 1.137 161 Y CA 1.874 59.996 58.100 0.038 0.000 1.181 161 Y CB -0.152 38.327 38.460 0.032 0.000 0.989 161 Y HN 0.431 nan 8.280 nan 0.000 0.527 162 E N -0.063 120.159 120.200 0.037 0.000 2.031 162 E HA -0.243 4.012 4.350 -0.157 0.000 0.193 162 E C 2.295 178.853 176.600 -0.070 0.000 0.994 162 E CA 1.376 57.751 56.400 -0.042 0.000 0.800 162 E CB -0.180 29.531 29.700 0.019 0.000 0.752 162 E HN 0.489 nan 8.360 nan 0.000 0.447 163 R N 0.247 120.735 120.500 -0.019 0.000 2.152 163 R HA -0.075 4.170 4.340 -0.157 0.000 0.232 163 R C 2.389 178.672 176.300 -0.029 0.000 1.117 163 R CA 0.758 56.852 56.100 -0.010 0.000 0.981 163 R CB -0.154 30.161 30.300 0.026 0.000 0.870 163 R HN 0.231 nan 8.270 nan 0.000 0.451 164 I N 0.122 120.658 120.570 -0.057 0.000 2.286 164 I HA -0.227 3.849 4.170 -0.157 0.000 0.245 164 I C 2.428 178.452 176.117 -0.155 0.000 1.104 164 I CA 0.986 62.240 61.300 -0.076 0.000 1.397 164 I CB -0.107 37.859 38.000 -0.057 0.000 1.072 164 I HN 0.103 nan 8.210 nan 0.000 0.417 165 R N 0.635 120.970 120.500 -0.274 0.000 2.075 165 R HA -0.131 4.114 4.340 -0.157 0.000 0.232 165 R C 2.161 178.378 176.300 -0.139 0.000 1.126 165 R CA 1.246 57.187 56.100 -0.266 0.000 0.963 165 R CB -0.534 29.535 30.300 -0.385 0.000 0.858 165 R HN 0.538 nan 8.270 nan 0.000 0.435 166 Q N -0.109 119.628 119.800 -0.104 0.000 2.050 166 Q HA -0.143 4.102 4.340 -0.157 0.000 0.202 166 Q C 2.220 178.195 176.000 -0.043 0.000 0.980 166 Q CA 1.325 57.092 55.803 -0.059 0.000 0.840 166 Q CB -0.238 28.476 28.738 -0.039 0.000 0.898 166 Q HN 0.252 nan 8.270 nan 0.000 0.424 167 R N 0.658 121.136 120.500 -0.037 0.000 2.096 167 R HA -0.097 4.148 4.340 -0.157 0.000 0.235 167 R C 0.811 177.095 176.300 -0.026 0.000 1.127 167 R CA 1.140 57.228 56.100 -0.020 0.000 0.968 167 R CB -0.225 30.073 30.300 -0.003 0.000 0.861 167 R HN 0.211 nan 8.270 nan 0.000 0.440 168 A N 0.922 123.716 122.820 -0.043 0.000 2.822 168 A HA -0.220 4.006 4.320 -0.157 0.000 0.287 168 A C -0.309 177.257 177.584 -0.030 0.000 1.479 168 A CA 1.024 53.034 52.037 -0.046 0.000 0.779 168 A CB -1.887 17.087 19.000 -0.043 0.000 1.022 168 A HN 0.529 nan 8.150 nan 0.000 0.532 169 R N 0.357 120.846 120.500 -0.018 0.000 2.486 169 R HA 0.122 4.367 4.340 -0.157 0.000 0.303 169 R C 1.913 178.200 176.300 -0.022 0.000 0.958 169 R CA 0.568 56.665 56.100 -0.004 0.000 1.077 169 R CB 0.317 30.631 30.300 0.023 0.000 0.921 169 R HN 1.017 nan 8.270 nan 0.000 0.406 170 S N 3.012 118.702 115.700 -0.017 0.000 2.365 170 S HA -0.241 4.135 4.470 -0.157 0.000 0.225 170 S C 1.285 175.861 174.600 -0.041 0.000 1.039 170 S CA 1.490 59.673 58.200 -0.028 0.000 1.033 170 S CB -0.109 63.080 63.200 -0.019 0.000 0.887 170 S HN 0.656 nan 8.310 nan 0.000 0.447 171 E N 1.713 121.906 120.200 -0.011 0.000 2.187 171 E HA -0.151 4.105 4.350 -0.157 0.000 0.199 171 E C 1.856 178.352 176.600 -0.173 0.000 1.004 171 E CA 1.664 58.071 56.400 0.012 0.000 0.813 171 E CB -0.300 29.486 29.700 0.144 0.000 0.736 171 E HN 0.786 nan 8.360 nan 0.000 0.468 172 E N -0.222 119.859 120.200 -0.198 0.000 2.479 172 E HA 0.018 4.273 4.350 -0.157 0.000 0.193 172 E C 1.456 177.904 176.600 -0.254 0.000 1.049 172 E CA 0.425 56.616 56.400 -0.347 0.000 0.870 172 E CB 0.283 29.893 29.700 -0.149 0.000 0.944 172 E HN 0.239 nan 8.360 nan 0.000 0.492 173 S N -0.375 115.218 115.700 -0.178 0.000 2.440 173 S HA -0.162 4.214 4.470 -0.157 0.000 0.238 173 S C 1.764 176.304 174.600 -0.100 0.000 1.010 173 S CA 0.693 58.825 58.200 -0.113 0.000 0.972 173 S CB -0.262 62.891 63.200 -0.078 0.000 0.774 173 S HN 0.320 nan 8.310 nan 0.000 0.501 174 C N 1.374 120.584 119.300 -0.151 0.000 3.038 174 C HA 0.473 4.838 4.460 -0.157 0.000 0.279 174 C C 0.654 175.581 174.990 -0.105 0.000 1.276 174 C CA -0.807 58.150 59.018 -0.102 0.000 1.697 174 C CB -0.853 26.832 27.740 -0.090 0.000 2.032 174 C HN 0.405 nan 8.230 nan 0.000 0.636 175 V N 5.060 124.880 119.914 -0.157 0.000 2.458 175 V HA 0.122 4.148 4.120 -0.157 0.000 0.287 175 V C -1.558 174.629 176.094 0.156 0.000 1.009 175 V CA -0.151 62.105 62.300 -0.073 0.000 1.091 175 V CB -0.139 31.649 31.823 -0.058 0.000 0.960 175 V HN 0.368 nan 8.190 nan 0.000 0.476 176 P HA 0.200 nan 4.420 nan 0.000 0.278 176 P C 0.702 178.017 177.300 0.024 0.000 1.258 176 P CA -0.686 62.468 63.100 0.089 0.000 0.811 176 P CB 1.283 33.005 31.700 0.037 0.000 1.063 177 L N 1.676 122.679 121.223 -0.367 0.000 2.042 177 L HA -0.165 4.081 4.340 -0.157 0.000 0.210 177 L C 2.393 179.201 176.870 -0.103 0.000 1.076 177 L CA 2.040 56.611 54.840 -0.450 0.000 0.749 177 L CB -1.108 40.547 42.059 -0.674 0.000 0.893 177 L HN 0.396 nan 8.230 nan 0.000 0.432 178 K N -1.683 118.691 120.400 -0.044 0.000 2.074 178 K HA -0.302 3.924 4.320 -0.157 0.000 0.209 178 K C 2.272 178.936 176.600 0.108 0.000 1.048 178 K CA 2.077 58.382 56.287 0.029 0.000 0.926 178 K CB -0.534 31.988 32.500 0.037 0.000 0.713 178 K HN 0.458 nan 8.250 nan 0.000 0.444 179 Y N 1.291 121.610 120.300 0.031 0.000 2.165 179 Y HA -0.208 4.249 4.550 -0.154 0.000 0.286 179 Y C 1.753 177.709 175.900 0.094 0.000 1.155 179 Y CA 1.598 59.745 58.100 0.077 0.000 1.164 179 Y CB -0.155 38.374 38.460 0.114 0.000 0.978 179 Y HN 0.032 nan 8.280 nan 0.000 0.513 180 L N -0.278 121.026 121.223 0.135 0.000 2.141 180 L HA -0.233 4.012 4.340 -0.157 0.000 0.209 180 L C 2.445 179.347 176.870 0.054 0.000 1.094 180 L CA 1.355 56.241 54.840 0.077 0.000 0.763 180 L CB -0.492 41.662 42.059 0.158 0.000 0.908 180 L HN 0.286 nan 8.230 nan 0.000 0.437 181 Q N -0.164 119.663 119.800 0.045 0.000 2.016 181 Q HA -0.216 4.030 4.340 -0.157 0.000 0.200 181 Q C 2.079 178.127 176.000 0.080 0.000 0.978 181 Q CA 1.564 57.408 55.803 0.067 0.000 0.833 181 Q CB -0.173 28.584 28.738 0.033 0.000 0.895 181 Q HN 0.512 nan 8.270 nan 0.000 0.427 182 E N 0.943 121.154 120.200 0.019 0.000 2.065 182 E HA -0.233 4.022 4.350 -0.157 0.000 0.201 182 E C 2.063 178.627 176.600 -0.059 0.000 1.016 182 E CA 1.308 57.695 56.400 -0.022 0.000 0.818 182 E CB -0.279 29.395 29.700 -0.043 0.000 0.749 182 E HN 0.277 nan 8.360 nan 0.000 0.453 183 L N 0.106 121.241 121.223 -0.146 0.000 2.083 183 L HA -0.221 4.024 4.340 -0.157 0.000 0.209 183 L C 2.629 179.583 176.870 0.139 0.000 1.083 183 L CA 1.407 56.169 54.840 -0.130 0.000 0.752 183 L CB -0.496 41.381 42.059 -0.303 0.000 0.899 183 L HN 0.248 nan 8.230 nan 0.000 0.433 184 H N 0.219 119.319 119.070 0.050 0.000 2.290 184 H HA -0.183 4.278 4.556 -0.158 0.000 0.298 184 H C 2.173 177.593 175.328 0.153 0.000 1.087 184 H CA 1.804 57.917 56.048 0.107 0.000 1.291 184 H CB 0.155 29.956 29.762 0.065 0.000 1.369 184 H HN 0.129 nan 8.280 nan 0.000 0.492 185 E N 0.467 120.665 120.200 -0.004 0.000 2.118 185 E HA -0.144 4.112 4.350 -0.157 0.000 0.195 185 E C 2.602 179.194 176.600 -0.013 0.000 0.992 185 E CA 1.025 57.404 56.400 -0.036 0.000 0.804 185 E CB -0.357 29.364 29.700 0.035 0.000 0.741 185 E HN 0.544 nan 8.360 nan 0.000 0.458 186 L N -0.231 120.993 121.223 0.002 0.000 2.056 186 L HA -0.178 4.067 4.340 -0.157 0.000 0.207 186 L C 2.385 179.264 176.870 0.014 0.000 1.078 186 L CA 1.152 55.984 54.840 -0.015 0.000 0.749 186 L CB -0.441 41.566 42.059 -0.086 0.000 0.901 186 L HN 0.174 nan 8.230 nan 0.000 0.433 187 H N -0.363 118.707 119.070 -0.000 0.000 2.352 187 H HA -0.153 4.308 4.556 -0.158 0.000 0.299 187 H C 2.296 177.510 175.328 -0.189 0.000 1.097 187 H CA 1.429 57.462 56.048 -0.024 0.000 1.311 187 H CB 0.070 29.805 29.762 -0.044 0.000 1.377 187 H HN 0.233 nan 8.280 nan 0.000 0.504 188 E N 0.568 120.742 120.200 -0.044 0.000 2.051 188 E HA -0.164 4.092 4.350 -0.157 0.000 0.192 188 E C 1.733 178.352 176.600 0.032 0.000 0.991 188 E CA 1.181 57.542 56.400 -0.065 0.000 0.799 188 E CB -0.201 29.458 29.700 -0.068 0.000 0.748 188 E HN 0.572 nan 8.360 nan 0.000 0.449 189 D N -0.223 120.257 120.400 0.133 0.000 2.149 189 D HA -0.170 4.375 4.640 -0.157 0.000 0.198 189 D C 1.673 178.039 176.300 0.109 0.000 0.990 189 D CA 0.919 55.014 54.000 0.158 0.000 0.839 189 D CB -0.324 40.518 40.800 0.070 0.000 0.948 189 D HN 0.308 nan 8.370 nan 0.000 0.460 190 W N 0.846 122.054 121.300 -0.154 0.000 2.526 190 W HA 0.145 4.711 4.660 -0.155 0.000 0.294 190 W C 1.710 178.102 176.519 -0.213 0.000 1.181 190 W CA 0.478 57.694 57.345 -0.214 0.000 1.373 190 W CB -0.523 28.814 29.460 -0.205 0.000 1.112 190 W HN -0.139 nan 8.180 nan 0.000 0.545 191 L N 0.307 121.223 121.223 -0.513 0.000 2.354 191 L HA -0.028 4.218 4.340 -0.157 0.000 0.212 191 L C 2.011 178.645 176.870 -0.394 0.000 1.091 191 L CA 0.279 54.660 54.840 -0.764 0.000 0.828 191 L CB -0.260 41.076 42.059 -1.206 0.000 0.973 191 L HN -0.035 nan 8.230 nan 0.000 0.461 192 I N -1.373 119.004 120.570 -0.322 0.000 3.132 192 I HA -0.035 4.040 4.170 -0.157 0.000 0.255 192 I C 1.985 177.902 176.117 -0.333 0.000 1.118 192 I CA 0.813 61.905 61.300 -0.346 0.000 1.463 192 I CB -0.931 36.748 38.000 -0.534 0.000 1.356 192 I HN 0.238 nan 8.210 nan 0.000 0.463 193 H N 2.069 121.109 119.070 -0.049 0.000 2.539 193 H HA 0.167 4.628 4.556 -0.158 0.000 0.267 193 H C 0.181 175.483 175.328 -0.043 0.000 0.982 193 H CA 0.054 56.079 56.048 -0.037 0.000 1.146 193 H CB 0.145 29.890 29.762 -0.028 0.000 1.382 193 H HN 0.317 nan 8.280 nan 0.000 0.577 194 Q N 0.518 120.321 119.800 0.006 0.000 2.457 194 Q HA -0.222 4.024 4.340 -0.157 0.000 0.283 194 Q C 0.848 176.844 176.000 -0.006 0.000 1.234 194 Q CA 0.330 56.124 55.803 -0.014 0.000 0.877 194 Q CB -0.894 27.832 28.738 -0.021 0.000 1.250 194 Q HN 0.614 nan 8.270 nan 0.000 0.481 195 R N -0.473 120.027 120.500 0.000 0.000 2.297 195 R HA 0.097 4.342 4.340 -0.157 0.000 0.197 195 R C 0.509 176.740 176.300 -0.115 0.000 0.943 195 R CA 0.109 56.189 56.100 -0.034 0.000 1.038 195 R CB 0.490 30.781 30.300 -0.014 0.000 0.957 195 R HN 0.037 nan 8.270 nan 0.000 0.484 196 R N 0.825 121.218 120.500 -0.178 0.000 2.720 196 R HA 0.228 4.473 4.340 -0.157 0.000 0.272 196 R C -1.738 174.428 176.300 -0.224 0.000 0.991 196 R CA -2.496 53.360 56.100 -0.406 0.000 1.010 196 R CB 0.228 29.890 30.300 -1.063 0.000 1.141 196 R HN -0.140 nan 8.270 nan 0.000 0.494 197 P HA -0.066 nan 4.420 nan 0.000 0.237 197 P C -0.042 177.254 177.300 -0.006 0.000 1.178 197 P CA 0.629 63.701 63.100 -0.047 0.000 0.766 197 P CB 0.446 32.150 31.700 0.006 0.000 0.876 198 Q N 1.058 120.860 119.800 0.004 0.000 2.290 198 Q HA 0.478 4.724 4.340 -0.157 0.000 0.259 198 Q C 0.423 176.441 176.000 0.030 0.000 0.941 198 Q CA 0.138 55.951 55.803 0.018 0.000 0.912 198 Q CB 0.810 29.547 28.738 -0.003 0.000 1.244 198 Q HN 0.027 nan 8.270 nan 0.000 0.441 199 S N 1.568 117.247 115.700 -0.036 0.000 2.380 199 S HA -0.093 4.283 4.470 -0.157 0.000 0.226 199 S C -0.212 174.339 174.600 -0.082 0.000 1.419 199 S CA -0.056 58.110 58.200 -0.056 0.000 1.003 199 S CB -2.243 60.936 63.200 -0.035 0.000 1.270 199 S HN 1.419 nan 8.310 nan 0.000 0.694 200 C N 1.347 120.582 119.300 -0.108 0.000 3.259 200 C HA 0.912 5.277 4.460 -0.157 0.000 0.328 200 C C -0.214 174.718 174.990 -0.096 0.000 1.425 200 C CA -0.877 58.079 59.018 -0.104 0.000 1.465 200 C CB 1.201 28.860 27.740 -0.135 0.000 1.890 200 C HN 0.478 nan 8.230 nan 0.000 0.450 201 K N 1.102 121.460 120.400 -0.070 0.000 2.355 201 K HA 0.540 4.765 4.320 -0.157 0.000 0.270 201 K C -0.591 175.970 176.600 -0.063 0.000 1.003 201 K CA -0.112 56.148 56.287 -0.046 0.000 0.957 201 K CB 0.497 32.999 32.500 0.003 0.000 0.939 201 K HN 0.659 nan 8.250 nan 0.000 0.482 202 V N 3.019 122.896 119.914 -0.063 0.000 2.577 202 V HA 0.252 4.277 4.120 -0.157 0.000 0.303 202 V C -0.870 175.210 176.094 -0.023 0.000 1.042 202 V CA -1.079 61.176 62.300 -0.074 0.000 0.872 202 V CB 1.800 33.536 31.823 -0.145 0.000 0.998 202 V HN 0.564 nan 8.190 nan 0.000 0.423 203 L N 6.542 127.768 121.223 0.004 0.000 2.287 203 L HA 0.670 4.916 4.340 -0.157 0.000 0.287 203 L C -0.428 176.448 176.870 0.011 0.000 1.022 203 L CA 0.067 54.916 54.840 0.015 0.000 0.814 203 L CB 1.605 43.688 42.059 0.040 0.000 1.217 203 L HN 0.465 nan 8.230 nan 0.000 0.420 204 V N 6.476 126.384 119.914 -0.011 0.000 2.383 204 V HA 0.403 4.429 4.120 -0.157 0.000 0.275 204 V C -0.120 175.911 176.094 -0.105 0.000 1.036 204 V CA -0.472 61.790 62.300 -0.063 0.000 0.889 204 V CB 1.148 32.929 31.823 -0.070 0.000 0.985 204 V HN 0.525 nan 8.190 nan 0.000 0.459 205 L N 3.808 124.932 121.223 -0.164 0.000 2.329 205 L HA 0.518 4.763 4.340 -0.157 0.000 0.279 205 L C -0.084 176.680 176.870 -0.177 0.000 1.014 205 L CA -0.229 54.527 54.840 -0.141 0.000 0.814 205 L CB 1.680 43.649 42.059 -0.149 0.000 1.257 205 L HN 0.597 nan 8.230 nan 0.000 0.424 206 D N 2.220 122.551 120.400 -0.116 0.000 2.336 206 D HA 0.367 4.913 4.640 -0.157 0.000 0.249 206 D C 0.347 176.599 176.300 -0.080 0.000 1.213 206 D CA 0.106 54.043 54.000 -0.105 0.000 0.870 206 D CB 1.404 42.164 40.800 -0.067 0.000 1.076 206 D HN 0.596 nan 8.370 nan 0.000 0.483 207 A N 3.972 126.736 122.820 -0.094 0.000 2.387 207 A HA 0.144 4.370 4.320 -0.157 0.000 0.234 207 A C 0.657 178.226 177.584 -0.026 0.000 1.253 207 A CA -0.316 51.691 52.037 -0.051 0.000 0.894 207 A CB 0.125 19.089 19.000 -0.060 0.000 0.963 207 A HN 0.435 nan 8.150 nan 0.000 0.508 208 D N 0.000 120.379 120.400 -0.035 0.000 6.856 208 D HA 0.000 4.546 4.640 -0.157 0.000 0.175 208 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 208 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683