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 1npm_1_B DATA FIRST_RESID 16 DATA SEQUENCE ILEGREcIPH SQPWQAALFQ GXERLIcGGV LVGDRWVLTA AHcKKQKYSV DATA SEQUENCE RLXGDHSLQS XXQPEQEIQV AQSIQHPCYP XEDHSHDIML IRLQNSANLG DATA SEQUENCE DKVKPVQLAN XLcPKXVGQK cIISGWGTVT SPQENFPNTL NcAEVKIYSQ DATA SEQUENCE NKcERAYPGK ITEGMVcAGS NGADTCQGDS GGPLVcDGXX XXMLQGITSW DATA SEQUENCE GSDPGKPEKP GVYTKIcRYT TWIKKTMD 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.090 176.117 -0.044 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 17 L N 5.003 126.205 121.223 -0.035 0.000 2.334 17 L HA 0.563 4.904 4.340 0.001 0.000 0.272 17 L C 0.526 177.381 176.870 -0.024 0.000 1.020 17 L CA -0.718 54.101 54.840 -0.034 0.000 0.812 17 L CB 1.009 43.049 42.059 -0.032 0.000 1.264 17 L HN 0.589 nan 8.230 nan 0.000 0.439 18 E N 0.427 120.614 120.200 -0.022 0.000 2.440 18 E HA -0.187 4.164 4.350 0.001 0.000 0.246 18 E C 0.127 176.718 176.600 -0.014 0.000 1.165 18 E CA 0.919 57.310 56.400 -0.015 0.000 0.726 18 E CB -1.632 28.063 29.700 -0.008 0.000 1.271 18 E HN 1.006 nan 8.360 nan 0.000 0.397 19 G N -0.426 108.362 108.800 -0.020 0.000 3.212 19 G HA2 0.804 4.765 3.960 0.001 0.000 0.188 19 G HA3 0.804 4.765 3.960 0.001 0.000 0.188 19 G C -0.116 174.772 174.900 -0.021 0.000 1.254 19 G CA -0.086 45.002 45.100 -0.021 0.000 0.957 19 G HN 0.207 nan 8.290 nan 0.000 0.596 20 R N -0.075 120.410 120.500 -0.025 0.000 2.728 20 R HA 0.325 4.666 4.340 0.001 0.000 0.274 20 R C -1.277 175.009 176.300 -0.024 0.000 1.030 20 R CA -0.714 55.375 56.100 -0.019 0.000 0.876 20 R CB 0.460 30.754 30.300 -0.010 0.000 1.259 20 R HN 0.596 nan 8.270 nan 0.000 0.468 21 E N 1.226 121.419 120.200 -0.012 0.000 2.558 21 E HA 0.066 4.417 4.350 0.001 0.000 0.255 21 E C -0.310 176.304 176.600 0.024 0.000 0.968 21 E CA -0.083 56.319 56.400 0.003 0.000 0.939 21 E CB 0.336 30.059 29.700 0.038 0.000 0.921 21 E HN 0.489 nan 8.360 nan 0.000 0.477 22 c N 4.551 123.170 118.600 0.032 0.000 2.705 22 c HA 0.195 4.765 4.570 0.001 0.000 0.382 22 c C 0.997 175.094 174.090 0.010 0.000 1.322 22 c CA -0.631 55.705 56.329 0.011 0.000 2.290 22 c CB -0.278 42.215 42.510 -0.028 0.000 2.650 22 c HN 0.649 nan 8.230 nan 0.000 0.695 23 I N 3.057 123.587 120.570 -0.067 0.000 2.533 23 I HA 0.130 4.300 4.170 0.001 0.000 0.284 23 I C -1.910 174.038 176.117 -0.283 0.000 1.109 23 I CA -1.162 60.060 61.300 -0.130 0.000 1.412 23 I CB 0.359 38.306 38.000 -0.087 0.000 1.396 23 I HN 0.387 nan 8.210 nan 0.000 0.543 24 P HA -0.106 nan 4.420 nan 0.000 0.257 24 P C -0.396 176.624 177.300 -0.466 0.000 1.162 24 P CA 0.839 63.384 63.100 -0.924 0.000 0.762 24 P CB -0.023 31.280 31.700 -0.662 0.000 0.753 25 H N 0.196 119.140 119.070 -0.211 0.000 2.958 25 H HA -0.191 4.366 4.556 0.001 0.000 0.274 25 H C 1.227 176.442 175.328 -0.189 0.000 1.184 25 H CA 0.957 56.921 56.048 -0.140 0.000 1.143 25 H CB -2.165 27.536 29.762 -0.101 0.000 1.297 25 H HN 0.474 nan 8.280 nan 0.000 0.356 26 S N -0.571 115.034 115.700 -0.158 0.000 2.481 26 S HA -0.062 4.409 4.470 0.001 0.000 0.231 26 S C 0.983 175.390 174.600 -0.321 0.000 0.996 26 S CA 0.553 58.653 58.200 -0.167 0.000 0.942 26 S CB 0.399 63.529 63.200 -0.118 0.000 0.768 26 S HN 0.395 nan 8.310 nan 0.000 0.520 27 Q N 0.860 120.385 119.800 -0.458 0.000 2.849 27 Q HA 0.347 4.688 4.340 0.001 0.000 0.289 27 Q C -2.458 172.918 176.000 -1.042 0.000 1.012 27 Q CA -1.963 53.264 55.803 -0.960 0.000 0.899 27 Q CB 1.028 29.434 28.738 -0.553 0.000 1.235 27 Q HN 0.268 nan 8.270 nan 0.000 0.457 28 P HA -0.158 nan 4.420 nan 0.000 0.220 28 P C 0.652 177.831 177.300 -0.203 0.000 1.144 28 P CA 1.280 64.143 63.100 -0.396 0.000 0.800 28 P CB -0.066 31.507 31.700 -0.211 0.000 0.772 29 W N -1.438 119.919 121.300 0.094 0.000 3.197 29 W HA 0.329 4.990 4.660 0.001 0.000 0.274 29 W C 0.423 177.015 176.519 0.121 0.000 1.297 29 W CA -0.461 56.944 57.345 0.099 0.000 1.662 29 W CB -1.496 28.012 29.460 0.080 0.000 1.106 29 W HN -0.177 nan 8.180 nan 0.000 0.663 30 Q N 2.652 122.456 119.800 0.008 0.000 2.255 30 Q HA 0.399 4.740 4.340 0.001 0.000 0.280 30 Q C -0.222 175.948 176.000 0.283 0.000 1.068 30 Q CA 0.413 56.311 55.803 0.159 0.000 0.911 30 Q CB 0.703 29.433 28.738 -0.014 0.000 1.157 30 Q HN 0.290 nan 8.270 nan 0.000 0.380 31 A N 3.101 126.118 122.820 0.329 0.000 2.344 31 A HA 0.977 5.298 4.320 0.001 0.000 0.307 31 A C -1.264 176.555 177.584 0.391 0.000 1.151 31 A CA -0.223 52.007 52.037 0.323 0.000 0.842 31 A CB 1.628 20.778 19.000 0.249 0.000 1.350 31 A HN 0.935 nan 8.150 nan 0.000 0.459 32 A N 0.315 123.320 122.820 0.309 0.000 2.459 32 A HA 0.617 4.937 4.320 0.001 0.000 0.296 32 A C -1.179 176.539 177.584 0.224 0.000 1.039 32 A CA -0.399 51.785 52.037 0.246 0.000 0.698 32 A CB 0.795 19.894 19.000 0.166 0.000 1.261 32 A HN 0.740 nan 8.150 nan 0.000 0.405 33 L N 2.342 123.616 121.223 0.085 0.000 2.265 33 L HA 0.519 4.860 4.340 0.001 0.000 0.288 33 L C -1.107 175.743 176.870 -0.034 0.000 1.058 33 L CA 0.006 54.929 54.840 0.139 0.000 0.809 33 L CB 0.447 42.555 42.059 0.082 0.000 1.179 33 L HN 0.672 nan 8.230 nan 0.000 0.429 34 F N 1.465 121.463 119.950 0.081 0.000 2.546 34 F HA 0.384 4.912 4.527 0.001 0.000 0.320 34 F C 0.390 176.229 175.800 0.065 0.000 1.076 34 F CA -0.531 57.482 58.000 0.022 0.000 0.928 34 F CB 1.996 40.975 39.000 -0.035 0.000 1.189 34 F HN 0.367 nan 8.300 nan 0.000 0.465 35 Q N 2.417 122.347 119.800 0.215 0.000 2.788 35 Q HA 0.469 4.809 4.340 0.001 0.000 0.261 35 Q C 0.053 176.131 176.000 0.129 0.000 1.029 35 Q CA -0.401 55.488 55.803 0.144 0.000 0.848 35 Q CB 1.383 30.160 28.738 0.065 0.000 1.185 35 Q HN 0.967 nan 8.270 nan 0.000 0.482 39 R N 1.801 122.428 120.500 0.211 0.000 2.246 39 R HA 0.450 4.791 4.340 0.001 0.000 0.332 39 R C -1.034 175.150 176.300 -0.194 0.000 0.974 39 R CA -0.812 55.301 56.100 0.021 0.000 0.837 39 R CB 0.494 30.778 30.300 -0.027 0.000 1.145 39 R HN 0.090 nan 8.270 nan 0.000 0.467 40 L N 6.228 127.165 121.223 -0.477 0.000 2.477 40 L HA 0.094 4.434 4.340 0.001 0.000 0.272 40 L C 0.294 176.877 176.870 -0.478 0.000 1.157 40 L CA 0.475 54.779 54.840 -0.894 0.000 0.889 40 L CB 0.457 42.083 42.059 -0.722 0.000 1.158 40 L HN 0.781 nan 8.230 nan 0.000 0.473 41 I N 3.504 123.818 120.570 -0.426 0.000 2.512 41 I HA 0.077 4.247 4.170 0.001 0.000 0.247 41 I C 0.733 176.744 176.117 -0.177 0.000 1.094 41 I CA 0.621 61.777 61.300 -0.240 0.000 1.427 41 I CB -0.517 37.357 38.000 -0.211 0.000 1.149 41 I HN 0.582 nan 8.210 nan 0.000 0.438 42 c N -1.125 117.372 118.600 -0.172 0.000 3.314 42 c HA 0.674 5.245 4.570 0.001 0.000 0.344 42 c C 0.519 174.609 174.090 -0.000 0.000 1.461 42 c CA -0.781 55.503 56.329 -0.076 0.000 1.249 42 c CB 1.007 43.449 42.510 -0.112 0.000 1.632 42 c HN 0.496 nan 8.230 nan 0.000 0.452 43 G N -0.518 108.330 108.800 0.081 0.000 2.521 43 G HA2 0.767 4.728 3.960 0.001 0.000 0.323 43 G HA3 0.767 4.728 3.960 0.001 0.000 0.323 43 G C -0.360 174.634 174.900 0.156 0.000 1.211 43 G CA 0.243 45.453 45.100 0.183 0.000 0.979 43 G HN 1.364 nan 8.290 nan 0.000 0.490 44 G N -2.438 106.489 108.800 0.211 0.000 2.645 44 G HA2 0.583 4.544 3.960 0.001 0.000 0.292 44 G HA3 0.583 4.544 3.960 0.001 0.000 0.292 44 G C -2.004 173.036 174.900 0.234 0.000 1.415 44 G CA -0.394 44.823 45.100 0.195 0.000 0.785 44 G HN 1.023 nan 8.290 nan 0.000 0.483 45 V N 0.254 120.301 119.914 0.223 0.000 2.686 45 V HA 0.477 4.598 4.120 0.001 0.000 0.306 45 V C -0.837 175.402 176.094 0.241 0.000 1.065 45 V CA -0.690 61.764 62.300 0.257 0.000 0.894 45 V CB 1.738 33.674 31.823 0.188 0.000 1.004 45 V HN 0.770 nan 8.190 nan 0.000 0.424 46 L N 6.049 127.443 121.223 0.286 0.000 2.281 46 L HA 0.465 4.806 4.340 0.001 0.000 0.285 46 L C 0.753 177.752 176.870 0.215 0.000 1.074 46 L CA 0.553 55.540 54.840 0.245 0.000 0.817 46 L CB 1.480 43.688 42.059 0.248 0.000 1.168 46 L HN 0.632 nan 8.230 nan 0.000 0.434 47 V N 1.827 121.859 119.914 0.195 0.000 3.556 47 V HA 0.770 4.890 4.120 0.001 0.000 0.287 47 V C 0.530 176.723 176.094 0.163 0.000 1.422 47 V CA 0.498 62.886 62.300 0.146 0.000 1.038 47 V CB -0.214 31.672 31.823 0.105 0.000 0.850 47 V HN 0.836 nan 8.190 nan 0.000 0.437 48 G N 0.820 109.756 108.800 0.228 0.000 2.576 48 G HA2 0.426 4.386 3.960 0.001 0.000 0.290 48 G HA3 0.426 4.386 3.960 0.001 0.000 0.290 48 G C -0.451 174.564 174.900 0.192 0.000 1.442 48 G CA 0.191 45.438 45.100 0.244 0.000 0.792 48 G HN 0.171 nan 8.290 nan 0.000 0.491 49 D N -1.090 119.392 120.400 0.138 0.000 2.378 49 D HA -0.012 4.628 4.640 0.001 0.000 0.222 49 D C 1.580 177.878 176.300 -0.003 0.000 0.980 49 D CA 0.604 54.644 54.000 0.066 0.000 0.907 49 D CB 0.417 41.245 40.800 0.047 0.000 0.899 49 D HN 0.235 nan 8.370 nan 0.000 0.527 50 R N -1.786 118.684 120.500 -0.050 0.000 2.531 50 R HA 0.291 4.631 4.340 0.001 0.000 0.316 50 R C -1.391 174.560 176.300 -0.582 0.000 0.955 50 R CA -0.348 55.550 56.100 -0.337 0.000 1.120 50 R CB 0.312 30.329 30.300 -0.473 0.000 1.361 50 R HN 0.085 nan 8.270 nan 0.000 0.534 51 W N -0.593 120.718 121.300 0.019 0.000 2.785 51 W HA 0.627 5.287 4.660 0.001 0.000 0.333 51 W C -0.894 175.656 176.519 0.051 0.000 1.062 51 W CA -0.914 56.445 57.345 0.022 0.000 1.233 51 W CB 1.847 31.308 29.460 0.002 0.000 1.413 51 W HN -0.418 nan 8.180 nan 0.000 0.489 52 V N 4.241 124.338 119.914 0.305 0.000 2.638 52 V HA 0.425 4.545 4.120 0.001 0.000 0.306 52 V C -0.440 175.797 176.094 0.237 0.000 1.052 52 V CA -1.053 61.387 62.300 0.233 0.000 0.885 52 V CB 1.787 33.719 31.823 0.181 0.000 0.999 52 V HN 0.467 nan 8.190 nan 0.000 0.424 53 L N 4.723 126.068 121.223 0.202 0.000 2.307 53 L HA 0.822 5.162 4.340 0.001 0.000 0.282 53 L C 0.275 177.233 176.870 0.146 0.000 1.051 53 L CA 0.156 55.102 54.840 0.177 0.000 0.804 53 L CB 2.019 44.169 42.059 0.150 0.000 1.197 53 L HN 0.979 nan 8.230 nan 0.000 0.431 54 T N -0.065 114.558 114.554 0.115 0.000 2.671 54 T HA 0.624 4.974 4.350 0.001 0.000 0.300 54 T C -0.703 173.990 174.700 -0.011 0.000 1.238 54 T CA -0.794 61.337 62.100 0.053 0.000 1.020 54 T CB 1.330 70.215 68.868 0.029 0.000 1.503 54 T HN 0.552 nan 8.240 nan 0.000 0.497 55 A N 0.055 122.818 122.820 -0.094 0.000 2.331 55 A HA 0.747 5.068 4.320 0.001 0.000 0.283 55 A C 1.605 179.032 177.584 -0.262 0.000 1.142 55 A CA -0.151 51.794 52.037 -0.152 0.000 0.812 55 A CB 0.053 18.961 19.000 -0.153 0.000 1.074 55 A HN 1.416 nan 8.150 nan 0.000 0.497 56 A N 1.428 124.043 122.820 -0.341 0.000 2.024 56 A HA -0.183 4.138 4.320 0.001 0.000 0.220 56 A C 1.726 179.058 177.584 -0.421 0.000 1.164 56 A CA 1.801 53.533 52.037 -0.507 0.000 0.643 56 A CB -0.952 17.412 19.000 -1.060 0.000 0.806 56 A HN 1.096 nan 8.150 nan 0.000 0.451 57 H N -2.141 116.749 119.070 -0.301 0.000 2.563 57 H HA 0.008 4.565 4.556 0.002 0.000 0.272 57 H C 1.350 176.639 175.328 -0.065 0.000 1.005 57 H CA 1.159 57.170 56.048 -0.061 0.000 1.171 57 H CB -0.636 29.165 29.762 0.066 0.000 1.351 57 H HN 0.420 nan 8.280 nan 0.000 0.602 58 c N 0.889 119.224 118.600 -0.441 0.000 2.594 58 c HA 0.115 4.686 4.570 0.001 0.000 0.265 58 c C 1.333 175.214 174.090 -0.348 0.000 1.351 58 c CA -0.407 55.690 56.329 -0.386 0.000 1.744 58 c CB -0.864 41.415 42.510 -0.384 0.000 1.890 58 c HN 0.464 nan 8.230 nan 0.000 0.551 59 K N 2.375 122.623 120.400 -0.254 0.000 2.491 59 K HA 0.003 4.324 4.320 0.001 0.000 0.279 59 K C -0.166 176.294 176.600 -0.233 0.000 1.026 59 K CA 1.046 57.193 56.287 -0.233 0.000 1.070 59 K CB 0.297 32.769 32.500 -0.047 0.000 0.887 59 K HN 0.185 nan 8.250 nan 0.000 0.481 60 K N 3.402 123.593 120.400 -0.348 0.000 2.395 60 K HA 0.119 4.439 4.320 0.001 0.000 0.247 60 K C 0.309 176.980 176.600 0.118 0.000 0.973 60 K CA -0.796 55.407 56.287 -0.141 0.000 0.828 60 K CB 1.682 34.050 32.500 -0.219 0.000 1.272 60 K HN 0.463 nan 8.250 nan 0.000 0.439 61 Q N 0.931 120.800 119.800 0.115 0.000 2.224 61 Q HA -0.082 4.258 4.340 0.001 0.000 0.203 61 Q C -0.266 175.843 176.000 0.182 0.000 0.970 61 Q CA 1.467 57.352 55.803 0.136 0.000 0.865 61 Q CB 0.108 28.893 28.738 0.079 0.000 0.922 61 Q HN 0.499 nan 8.270 nan 0.000 0.445 62 K N -0.806 119.733 120.400 0.231 0.000 2.581 62 K HA 0.472 4.792 4.320 0.001 0.000 0.249 62 K C -1.446 175.348 176.600 0.322 0.000 0.966 62 K CA -1.005 55.403 56.287 0.202 0.000 0.811 62 K CB 1.481 34.036 32.500 0.092 0.000 1.223 62 K HN -0.044 nan 8.250 nan 0.000 0.438 63 Y N -1.296 119.014 120.300 0.017 0.000 2.620 63 Y HA 0.525 5.076 4.550 0.001 0.000 0.331 63 Y C -1.305 174.615 175.900 0.033 0.000 1.173 63 Y CA -1.041 57.077 58.100 0.029 0.000 1.076 63 Y CB 0.748 39.223 38.460 0.025 0.000 1.336 63 Y HN 0.687 nan 8.280 nan 0.000 0.459 64 S N 0.655 116.390 115.700 0.059 0.000 2.704 64 S HA 0.912 5.382 4.470 0.001 0.000 0.305 64 S C -1.325 173.332 174.600 0.095 0.000 1.107 64 S CA -0.770 57.420 58.200 -0.017 0.000 0.993 64 S CB 1.917 65.115 63.200 -0.002 0.000 1.110 64 S HN 0.811 nan 8.310 nan 0.000 0.534 65 V N 1.302 121.243 119.914 0.046 0.000 2.487 65 V HA 0.531 4.652 4.120 0.001 0.000 0.298 65 V C -0.189 175.954 176.094 0.080 0.000 1.028 65 V CA -0.691 61.674 62.300 0.108 0.000 0.860 65 V CB 1.427 33.294 31.823 0.073 0.000 0.991 65 V HN 0.847 nan 8.190 nan 0.000 0.427 66 R N 4.318 124.894 120.500 0.126 0.000 2.393 66 R HA 0.811 5.152 4.340 0.001 0.000 0.310 66 R C -1.065 175.299 176.300 0.106 0.000 0.968 66 R CA -0.457 55.672 56.100 0.049 0.000 0.867 66 R CB 1.609 31.869 30.300 -0.066 0.000 1.124 66 R HN 0.590 nan 8.270 nan 0.000 0.450 70 D N -0.197 120.377 120.400 0.290 0.000 2.313 70 D HA 0.477 5.118 4.640 0.001 0.000 0.247 70 D C 0.707 177.265 176.300 0.430 0.000 1.094 70 D CA -0.036 54.147 54.000 0.306 0.000 0.925 70 D CB 2.080 42.976 40.800 0.160 0.000 1.188 70 D HN 0.200 nan 8.370 nan 0.000 0.430 71 H N -0.261 118.943 119.070 0.225 0.000 2.067 71 H HA 0.169 4.725 4.556 0.001 0.000 0.220 71 H C -0.155 175.361 175.328 0.314 0.000 0.883 71 H CA 0.224 56.348 56.048 0.125 0.000 1.042 71 H CB 0.445 30.083 29.762 -0.208 0.000 1.305 71 H HN 0.251 nan 8.280 nan 0.000 0.430 72 S N 0.277 116.059 115.700 0.136 0.000 2.525 72 S HA 0.304 4.774 4.470 0.001 0.000 0.290 72 S C 0.822 175.444 174.600 0.037 0.000 1.152 72 S CA -0.677 57.567 58.200 0.073 0.000 1.072 72 S CB 0.650 63.893 63.200 0.072 0.000 1.027 72 S HN 0.413 nan 8.310 nan 0.000 0.500 73 L N 3.372 124.579 121.223 -0.027 0.000 2.599 73 L HA 0.125 4.465 4.340 0.001 0.000 0.230 73 L C 1.177 177.988 176.870 -0.099 0.000 1.141 73 L CA 0.324 55.078 54.840 -0.143 0.000 0.877 73 L CB -0.114 41.834 42.059 -0.185 0.000 1.009 73 L HN 0.610 nan 8.230 nan 0.000 0.447 74 Q N -0.764 119.012 119.800 -0.039 0.000 2.201 74 Q HA 0.286 4.626 4.340 0.001 0.000 0.217 74 Q C 0.121 176.108 176.000 -0.020 0.000 0.860 74 Q CA 0.098 55.883 55.803 -0.030 0.000 0.984 74 Q CB 1.087 29.822 28.738 -0.004 0.000 1.095 74 Q HN 0.265 nan 8.270 nan 0.000 0.477 79 P HA -0.145 nan 4.420 nan 0.000 0.215 79 P C -0.114 177.180 177.300 -0.011 0.000 1.157 79 P CA 0.978 64.032 63.100 -0.078 0.000 0.859 79 P CB 0.103 31.677 31.700 -0.209 0.000 0.786 80 E N 1.833 122.046 120.200 0.022 0.000 2.465 80 E HA -0.046 4.305 4.350 0.001 0.000 0.260 80 E C -0.379 176.220 176.600 -0.001 0.000 0.980 80 E CA 0.696 57.115 56.400 0.032 0.000 0.927 80 E CB 0.286 30.008 29.700 0.037 0.000 0.934 80 E HN 0.375 nan 8.360 nan 0.000 0.459 81 Q N 1.334 121.133 119.800 -0.002 0.000 2.416 81 Q HA 0.440 4.780 4.340 0.001 0.000 0.281 81 Q C -1.209 174.771 176.000 -0.033 0.000 1.067 81 Q CA -0.706 55.086 55.803 -0.019 0.000 0.809 81 Q CB 2.501 31.235 28.738 -0.006 0.000 1.418 81 Q HN 0.669 nan 8.270 nan 0.000 0.411 82 E N 2.176 122.347 120.200 -0.049 0.000 2.244 82 E HA 0.485 4.835 4.350 0.001 0.000 0.260 82 E C -1.494 175.076 176.600 -0.051 0.000 0.884 82 E CA -0.258 56.106 56.400 -0.061 0.000 0.777 82 E CB 0.971 30.612 29.700 -0.098 0.000 1.197 82 E HN 0.489 nan 8.360 nan 0.000 0.416 83 I N 3.049 123.594 120.570 -0.043 0.000 2.603 83 I HA 0.293 4.463 4.170 0.001 0.000 0.300 83 I C 0.125 176.197 176.117 -0.076 0.000 1.017 83 I CA -1.246 60.021 61.300 -0.056 0.000 1.098 83 I CB 1.835 39.804 38.000 -0.051 0.000 1.279 83 I HN 0.427 nan 8.210 nan 0.000 0.437 84 Q N 2.970 122.715 119.800 -0.092 0.000 2.382 84 Q HA 0.390 4.731 4.340 0.001 0.000 0.229 84 Q C -0.602 175.301 176.000 -0.162 0.000 1.006 84 Q CA -0.508 55.223 55.803 -0.121 0.000 0.916 84 Q CB 1.768 30.444 28.738 -0.103 0.000 1.235 84 Q HN 0.357 nan 8.270 nan 0.000 0.512 85 V N 1.575 121.354 119.914 -0.225 0.000 2.407 85 V HA 0.308 4.429 4.120 0.001 0.000 0.278 85 V C 0.753 176.732 176.094 -0.191 0.000 1.037 85 V CA 0.183 62.326 62.300 -0.262 0.000 0.900 85 V CB 0.995 32.526 31.823 -0.487 0.000 0.983 85 V HN 0.950 nan 8.190 nan 0.000 0.459 86 A N 4.181 126.901 122.820 -0.168 0.000 1.871 86 A HA 0.182 4.502 4.320 0.001 0.000 0.211 86 A C 0.871 178.400 177.584 -0.092 0.000 1.207 86 A CA 0.608 52.567 52.037 -0.130 0.000 0.620 86 A CB 0.160 19.069 19.000 -0.151 0.000 0.860 86 A HN 0.695 nan 8.150 nan 0.000 0.450 87 Q N -0.556 119.192 119.800 -0.087 0.000 2.345 87 Q HA 0.538 4.879 4.340 0.001 0.000 0.275 87 Q C -1.783 174.247 176.000 0.050 0.000 1.063 87 Q CA -0.419 55.379 55.803 -0.009 0.000 0.819 87 Q CB 2.110 30.857 28.738 0.015 0.000 1.356 87 Q HN 0.263 nan 8.270 nan 0.000 0.418 88 S N 3.612 119.375 115.700 0.105 0.000 2.474 88 S HA 0.533 5.003 4.470 0.001 0.000 0.321 88 S C -0.560 174.147 174.600 0.178 0.000 1.080 88 S CA -0.441 57.863 58.200 0.173 0.000 1.106 88 S CB 0.338 63.672 63.200 0.222 0.000 0.984 88 S HN 0.451 nan 8.310 nan 0.000 0.464 89 I N 3.753 124.455 120.570 0.219 0.000 2.428 89 I HA 0.240 4.411 4.170 0.001 0.000 0.279 89 I C 0.224 176.530 176.117 0.315 0.000 1.040 89 I CA -0.456 60.992 61.300 0.246 0.000 1.171 89 I CB 0.982 39.127 38.000 0.241 0.000 1.312 89 I HN 0.435 nan 8.210 nan 0.000 0.470 90 Q N 3.812 123.750 119.800 0.231 0.000 2.354 90 Q HA 0.181 4.521 4.340 0.001 0.000 0.244 90 Q C 0.224 176.338 176.000 0.189 0.000 0.969 90 Q CA -0.497 55.403 55.803 0.161 0.000 0.885 90 Q CB 1.155 29.956 28.738 0.106 0.000 1.241 90 Q HN 0.467 nan 8.270 nan 0.000 0.461 91 H N 3.618 122.604 119.070 -0.139 0.000 2.928 91 H HA -0.014 4.542 4.556 0.001 0.000 0.338 91 H C -1.600 173.662 175.328 -0.111 0.000 1.047 91 H CA -1.251 54.528 56.048 -0.450 0.000 1.435 91 H CB 1.013 30.316 29.762 -0.764 0.000 1.428 91 H HN 0.494 nan 8.280 nan 0.000 0.590 92 P HA -0.172 nan 4.420 nan 0.000 0.216 92 P C 1.345 178.635 177.300 -0.015 0.000 1.153 92 P CA 1.286 64.298 63.100 -0.148 0.000 0.858 92 P CB -0.164 31.418 31.700 -0.198 0.000 0.789 93 C N -2.800 116.533 119.300 0.054 0.000 2.511 93 C HA 0.055 4.515 4.460 0.001 0.000 0.277 93 C C 1.579 176.669 174.990 0.166 0.000 1.451 93 C CA -0.635 58.405 59.018 0.037 0.000 1.735 93 C CB -2.549 25.006 27.740 -0.310 0.000 1.704 93 C HN 0.183 nan 8.230 nan 0.000 0.571 94 Y N 3.447 123.818 120.300 0.117 0.000 2.314 94 Y HA 0.458 5.008 4.550 0.001 0.000 0.334 94 Y C -1.809 174.122 175.900 0.051 0.000 1.266 94 Y CA -1.365 56.797 58.100 0.102 0.000 1.391 94 Y CB 0.381 38.884 38.460 0.072 0.000 1.306 94 Y HN 0.141 nan 8.280 nan 0.000 0.558 98 D N 0.979 121.020 120.400 -0.600 0.000 2.339 98 D HA 0.104 4.744 4.640 0.001 0.000 0.241 98 D C 0.309 176.246 176.300 -0.604 0.000 1.183 98 D CA 0.221 53.908 54.000 -0.520 0.000 0.859 98 D CB 0.465 41.072 40.800 -0.322 0.000 1.067 98 D HN 0.154 nan 8.370 nan 0.000 0.484 99 H N 1.887 120.726 119.070 -0.385 0.000 2.517 99 H HA 0.173 4.729 4.556 -0.000 0.000 0.282 99 H C 0.152 175.409 175.328 -0.118 0.000 1.023 99 H CA -0.201 55.642 56.048 -0.341 0.000 1.169 99 H CB 0.147 29.390 29.762 -0.865 0.000 1.454 99 H HN 0.216 nan 8.280 nan 0.000 0.556 100 S N 1.730 117.387 115.700 -0.072 0.000 2.549 100 S HA -0.036 4.434 4.470 0.001 0.000 0.286 100 S C 0.431 174.985 174.600 -0.077 0.000 1.314 100 S CA -0.187 57.898 58.200 -0.192 0.000 1.062 100 S CB 0.180 63.197 63.200 -0.304 0.000 0.865 100 S HN 0.556 nan 8.310 nan 0.000 0.498 101 H N -0.544 118.549 119.070 0.039 0.000 2.791 101 H HA -0.152 4.405 4.556 0.001 0.000 0.302 101 H C -0.327 174.905 175.328 -0.160 0.000 1.198 101 H CA 0.663 56.595 56.048 -0.193 0.000 1.145 101 H CB -1.698 27.924 29.762 -0.234 0.000 1.385 101 H HN 0.635 nan 8.280 nan 0.000 0.409 102 D N 0.956 121.344 120.400 -0.020 0.000 2.600 102 D HA 0.399 5.040 4.640 0.001 0.000 0.226 102 D C 0.301 176.465 176.300 -0.226 0.000 1.119 102 D CA 0.094 54.033 54.000 -0.102 0.000 1.051 102 D CB -0.442 40.434 40.800 0.127 0.000 1.106 102 D HN 0.520 nan 8.370 nan 0.000 0.491 103 I N 1.611 121.972 120.570 -0.348 0.000 2.827 103 I HA 0.461 4.632 4.170 0.001 0.000 0.298 103 I C -1.685 174.339 176.117 -0.156 0.000 1.235 103 I CA -0.952 60.184 61.300 -0.274 0.000 1.021 103 I CB 1.800 39.521 38.000 -0.465 0.000 1.259 103 I HN 0.100 nan 8.210 nan 0.000 0.427 104 M N 7.459 127.096 119.600 0.063 0.000 2.365 104 M HA 0.457 4.937 4.480 0.001 0.000 0.288 104 M C -2.326 174.158 176.300 0.307 0.000 1.152 104 M CA -0.536 54.900 55.300 0.226 0.000 0.948 104 M CB 2.050 34.691 32.600 0.068 0.000 1.729 104 M HN 0.482 nan 8.290 nan 0.000 0.487 105 L N 5.251 126.701 121.223 0.377 0.000 2.295 105 L HA 0.594 4.935 4.340 0.001 0.000 0.285 105 L C -0.950 176.129 176.870 0.348 0.000 1.035 105 L CA -0.600 54.418 54.840 0.297 0.000 0.806 105 L CB 1.756 43.867 42.059 0.086 0.000 1.214 105 L HN 0.671 nan 8.230 nan 0.000 0.426 106 I N 3.797 124.574 120.570 0.345 0.000 2.362 106 I HA 0.336 4.506 4.170 0.001 0.000 0.289 106 I C 0.034 176.200 176.117 0.081 0.000 0.994 106 I CA -0.535 60.895 61.300 0.217 0.000 1.158 106 I CB 1.639 39.736 38.000 0.163 0.000 1.315 106 I HN 0.552 nan 8.210 nan 0.000 0.451 107 R N 7.496 127.905 120.500 -0.152 0.000 2.202 107 R HA 0.498 4.838 4.340 0.001 0.000 0.334 107 R C -1.168 174.888 176.300 -0.407 0.000 1.036 107 R CA -0.463 55.235 56.100 -0.670 0.000 0.878 107 R CB 0.597 30.478 30.300 -0.699 0.000 1.067 107 R HN 0.606 nan 8.270 nan 0.000 0.457 108 L N 4.259 125.229 121.223 -0.422 0.000 2.397 108 L HA 0.092 4.432 4.340 0.001 0.000 0.271 108 L C 1.486 178.214 176.870 -0.238 0.000 1.148 108 L CA -0.317 54.367 54.840 -0.259 0.000 0.825 108 L CB 1.189 43.129 42.059 -0.199 0.000 1.117 108 L HN 0.762 nan 8.230 nan 0.000 0.456 109 Q N 2.322 122.018 119.800 -0.174 0.000 2.124 109 Q HA -0.060 4.281 4.340 0.001 0.000 0.202 109 Q C -0.037 175.890 176.000 -0.123 0.000 0.977 109 Q CA 1.553 57.272 55.803 -0.140 0.000 0.850 109 Q CB 0.300 28.971 28.738 -0.112 0.000 0.901 109 Q HN 0.626 nan 8.270 nan 0.000 0.429 110 N N -0.939 117.693 118.700 -0.114 0.000 2.312 110 N HA 0.273 5.014 4.740 0.001 0.000 0.296 110 N C -1.335 174.120 175.510 -0.092 0.000 1.193 110 N CA -0.464 52.532 53.050 -0.090 0.000 0.773 110 N CB 2.050 40.497 38.487 -0.068 0.000 1.435 110 N HN -0.076 nan 8.380 nan 0.000 0.484 111 S N 0.503 116.160 115.700 -0.071 0.000 2.580 111 S HA 0.384 4.854 4.470 0.001 0.000 0.274 111 S C 0.200 174.780 174.600 -0.034 0.000 1.329 111 S CA -0.704 57.462 58.200 -0.056 0.000 1.036 111 S CB 0.884 64.062 63.200 -0.037 0.000 0.919 111 S HN 0.629 nan 8.310 nan 0.000 0.515 112 A N 2.953 125.762 122.820 -0.018 0.000 2.327 112 A HA 0.459 4.780 4.320 0.001 0.000 0.283 112 A C 0.023 177.612 177.584 0.008 0.000 1.127 112 A CA -0.796 51.241 52.037 0.001 0.000 0.810 112 A CB 0.117 19.131 19.000 0.023 0.000 1.066 112 A HN 0.738 nan 8.150 nan 0.000 0.492 113 N N 1.738 120.442 118.700 0.006 0.000 2.420 113 N HA 0.280 5.021 4.740 0.001 0.000 0.262 113 N C -0.554 174.965 175.510 0.015 0.000 1.144 113 N CA 0.287 53.340 53.050 0.005 0.000 0.952 113 N CB 0.494 38.978 38.487 -0.004 0.000 1.081 113 N HN 0.542 nan 8.380 nan 0.000 0.480 114 L N 1.148 122.383 121.223 0.021 0.000 2.357 114 L HA 0.697 5.037 4.340 0.001 0.000 0.273 114 L C 1.294 178.175 176.870 0.020 0.000 1.080 114 L CA -0.492 54.367 54.840 0.032 0.000 0.803 114 L CB 1.241 43.327 42.059 0.045 0.000 1.174 114 L HN 0.508 nan 8.230 nan 0.000 0.443 115 G N 0.538 109.350 108.800 0.020 0.000 2.570 115 G HA2 0.145 4.106 3.960 0.001 0.000 0.310 115 G HA3 0.145 4.106 3.960 0.001 0.000 0.310 115 G C -0.464 174.442 174.900 0.010 0.000 1.266 115 G CA -0.290 44.813 45.100 0.006 0.000 0.825 115 G HN 0.473 nan 8.290 nan 0.000 0.483 116 D N -0.260 120.136 120.400 -0.006 0.000 2.277 116 D HA 0.011 4.652 4.640 0.001 0.000 0.208 116 D C 1.757 178.046 176.300 -0.018 0.000 0.962 116 D CA 0.792 54.791 54.000 -0.002 0.000 0.865 116 D CB 0.471 41.266 40.800 -0.009 0.000 0.939 116 D HN 0.347 nan 8.370 nan 0.000 0.510 117 K N 0.074 120.444 120.400 -0.050 0.000 2.367 117 K HA 0.159 4.480 4.320 0.001 0.000 0.194 117 K C -0.078 176.508 176.600 -0.024 0.000 1.027 117 K CA 0.163 56.404 56.287 -0.076 0.000 1.075 117 K CB 1.833 34.178 32.500 -0.259 0.000 0.845 117 K HN -0.129 nan 8.250 nan 0.000 0.529 118 V N 2.786 122.701 119.914 0.001 0.000 2.568 118 V HA 0.161 4.281 4.120 0.001 0.000 0.276 118 V C -1.289 174.849 176.094 0.074 0.000 1.002 118 V CA -0.941 61.384 62.300 0.042 0.000 0.879 118 V CB 1.226 33.073 31.823 0.041 0.000 1.040 118 V HN 0.225 nan 8.190 nan 0.000 0.457 119 K N 4.596 125.069 120.400 0.121 0.000 2.532 119 K HA 0.788 5.108 4.320 0.001 0.000 0.265 119 K C -3.240 173.518 176.600 0.263 0.000 0.948 119 K CA -1.966 54.420 56.287 0.165 0.000 0.842 119 K CB 2.831 35.422 32.500 0.153 0.000 1.392 119 K HN 0.250 nan 8.250 nan 0.000 0.436 120 P HA 0.003 nan 4.420 nan 0.000 0.272 120 P C -0.215 177.215 177.300 0.216 0.000 1.223 120 P CA -0.497 62.737 63.100 0.223 0.000 0.784 120 P CB 0.706 32.495 31.700 0.148 0.000 0.923 121 V N 1.080 121.051 119.914 0.095 0.000 3.036 121 V HA 0.260 4.380 4.120 0.001 0.000 0.308 121 V C 0.695 176.701 176.094 -0.147 0.000 1.070 121 V CA -0.689 61.476 62.300 -0.225 0.000 1.056 121 V CB 0.351 31.793 31.823 -0.635 0.000 1.084 121 V HN 0.555 nan 8.190 nan 0.000 0.471 122 Q N 1.665 121.348 119.800 -0.195 0.000 2.274 122 Q HA 0.462 4.803 4.340 0.001 0.000 0.256 122 Q C -1.064 174.859 176.000 -0.129 0.000 0.927 122 Q CA -0.503 55.232 55.803 -0.113 0.000 0.939 122 Q CB 1.023 29.707 28.738 -0.089 0.000 1.201 122 Q HN 0.693 nan 8.270 nan 0.000 0.426 123 L N 2.739 123.916 121.223 -0.076 0.000 2.397 123 L HA 0.354 4.694 4.340 0.001 0.000 0.271 123 L C 0.221 177.065 176.870 -0.045 0.000 1.148 123 L CA -0.589 54.218 54.840 -0.056 0.000 0.825 123 L CB 0.872 42.920 42.059 -0.019 0.000 1.117 123 L HN 0.695 nan 8.230 nan 0.000 0.456 124 A N 3.662 126.459 122.820 -0.039 0.000 2.354 124 A HA 0.315 4.635 4.320 0.001 0.000 0.281 124 A C -0.032 177.547 177.584 -0.008 0.000 1.174 124 A CA -0.581 51.439 52.037 -0.029 0.000 0.828 124 A CB -0.098 18.881 19.000 -0.034 0.000 1.099 124 A HN 0.772 nan 8.150 nan 0.000 0.516 128 c N 1.986 120.582 118.600 -0.005 0.000 2.649 128 c HA 0.354 4.924 4.570 0.001 0.000 0.377 128 c C -1.672 172.413 174.090 -0.008 0.000 1.321 128 c CA -0.566 55.761 56.329 -0.004 0.000 2.368 128 c CB -0.141 42.369 42.510 -0.001 0.000 2.597 128 c HN 0.453 nan 8.230 nan 0.000 0.678 129 P HA 0.228 nan 4.420 nan 0.000 0.275 129 P C -0.860 176.436 177.300 -0.006 0.000 1.227 129 P CA 0.036 63.126 63.100 -0.016 0.000 0.781 129 P CB 0.814 32.498 31.700 -0.027 0.000 0.906 133 G N 2.883 111.706 108.800 0.039 0.000 2.268 133 G HA2 -0.239 3.722 3.960 0.001 0.000 0.240 133 G HA3 -0.239 3.722 3.960 0.001 0.000 0.240 133 G C 0.316 175.228 174.900 0.020 0.000 1.010 133 G CA 0.493 45.611 45.100 0.030 0.000 0.618 133 G HN 0.813 nan 8.290 nan 0.000 0.516 134 Q N 1.289 121.094 119.800 0.008 0.000 2.304 134 Q HA 0.177 4.517 4.340 0.001 0.000 0.315 134 Q C 0.214 176.208 176.000 -0.011 0.000 1.075 134 Q CA 0.820 56.620 55.803 -0.006 0.000 0.988 134 Q CB 0.262 28.990 28.738 -0.018 0.000 1.146 134 Q HN 0.457 nan 8.270 nan 0.000 0.383 135 K N 2.517 122.910 120.400 -0.012 0.000 2.258 135 K HA 0.329 4.650 4.320 0.001 0.000 0.284 135 K C -0.716 175.866 176.600 -0.030 0.000 1.051 135 K CA -0.418 55.859 56.287 -0.015 0.000 0.923 135 K CB 0.878 33.374 32.500 -0.005 0.000 1.046 135 K HN 0.560 nan 8.250 nan 0.000 0.474 136 c N 2.456 121.026 118.600 -0.049 0.000 3.028 136 c HA 0.629 5.199 4.570 0.001 0.000 0.338 136 c C -0.194 173.866 174.090 -0.051 0.000 1.366 136 c CA -0.965 55.325 56.329 -0.065 0.000 1.610 136 c CB 0.923 43.358 42.510 -0.126 0.000 2.063 136 c HN 0.720 nan 8.230 nan 0.000 0.463 137 I N 2.020 122.567 120.570 -0.038 0.000 2.466 137 I HA 0.483 4.653 4.170 0.001 0.000 0.289 137 I C -0.648 175.463 176.117 -0.009 0.000 1.026 137 I CA -0.260 61.034 61.300 -0.010 0.000 1.078 137 I CB 1.211 39.232 38.000 0.035 0.000 1.249 137 I HN 0.596 nan 8.210 nan 0.000 0.429 138 I N 3.593 124.154 120.570 -0.014 0.000 2.493 138 I HA 0.786 4.957 4.170 0.001 0.000 0.298 138 I C -0.164 175.957 176.117 0.007 0.000 0.998 138 I CA -0.272 61.035 61.300 0.012 0.000 1.137 138 I CB 1.983 40.004 38.000 0.034 0.000 1.310 138 I HN 0.564 nan 8.210 nan 0.000 0.445 139 S N 3.005 118.710 115.700 0.008 0.000 2.579 139 S HA 1.023 5.494 4.470 0.001 0.000 0.272 139 S C -0.472 174.057 174.600 -0.118 0.000 1.141 139 S CA -0.271 57.884 58.200 -0.075 0.000 0.843 139 S CB 1.845 64.983 63.200 -0.102 0.000 1.122 139 S HN 1.536 nan 8.310 nan 0.000 0.468 140 G N -0.076 108.571 108.800 -0.256 0.000 2.313 140 G HA2 0.368 4.328 3.960 0.001 0.000 0.296 140 G HA3 0.368 4.328 3.960 0.001 0.000 0.296 140 G C -1.295 173.424 174.900 -0.302 0.000 1.356 140 G CA -0.770 44.170 45.100 -0.267 0.000 0.833 140 G HN 0.650 nan 8.290 nan 0.000 0.552 141 W N 1.210 122.548 121.300 0.063 0.000 3.223 141 W HA 0.386 5.047 4.660 0.001 0.000 0.389 141 W C 1.111 177.730 176.519 0.167 0.000 1.118 141 W CA -0.070 57.327 57.345 0.087 0.000 1.902 141 W CB 0.692 30.203 29.460 0.085 0.000 1.094 141 W HN 0.788 nan 8.180 nan 0.000 0.666 142 G N 0.686 109.654 108.800 0.280 0.000 2.651 142 G HA2 0.117 4.078 3.960 0.001 0.000 0.260 142 G HA3 0.117 4.078 3.960 0.001 0.000 0.260 142 G C 0.109 175.002 174.900 -0.013 0.000 1.216 142 G CA -0.192 45.056 45.100 0.247 0.000 0.913 142 G HN -0.123 nan 8.290 nan 0.000 0.535 143 T N -1.306 112.998 114.554 -0.416 0.000 2.946 143 T HA 0.015 4.365 4.350 0.001 0.000 0.312 143 T C 1.247 175.781 174.700 -0.276 0.000 1.066 143 T CA -0.135 61.560 62.100 -0.675 0.000 1.138 143 T CB 0.624 69.006 68.868 -0.810 0.000 1.014 143 T HN 0.194 nan 8.240 nan 0.000 0.544 144 V N 4.361 124.141 119.914 -0.223 0.000 3.650 144 V HA 0.191 4.312 4.120 0.001 0.000 0.271 144 V C 1.139 177.172 176.094 -0.102 0.000 1.281 144 V CA 1.195 63.425 62.300 -0.118 0.000 1.120 144 V CB -0.254 31.525 31.823 -0.074 0.000 0.856 144 V HN 1.107 nan 8.190 nan 0.000 0.443 145 T N -3.290 111.186 114.554 -0.131 0.000 2.865 145 T HA 0.692 5.043 4.350 0.001 0.000 0.294 145 T C -0.637 174.003 174.700 -0.099 0.000 1.119 145 T CA -0.655 61.390 62.100 -0.092 0.000 1.007 145 T CB 2.317 71.142 68.868 -0.072 0.000 1.225 145 T HN -0.027 nan 8.240 nan 0.000 0.515 146 S N 0.750 116.412 115.700 -0.062 0.000 2.543 146 S HA 0.568 5.039 4.470 0.001 0.000 0.273 146 S C -2.216 172.368 174.600 -0.026 0.000 1.152 146 S CA -1.078 57.093 58.200 -0.048 0.000 0.910 146 S CB 1.799 64.975 63.200 -0.040 0.000 1.105 146 S HN 0.737 nan 8.310 nan 0.000 0.465 147 P HA 0.054 nan 4.420 nan 0.000 0.241 147 P C -0.101 177.188 177.300 -0.019 0.000 1.191 147 P CA 0.103 63.195 63.100 -0.013 0.000 0.771 147 P CB 0.190 31.891 31.700 0.002 0.000 0.929 148 Q N 1.383 121.168 119.800 -0.025 0.000 2.311 148 Q HA 0.067 4.407 4.340 0.001 0.000 0.272 148 Q C -0.149 175.814 176.000 -0.061 0.000 1.012 148 Q CA 0.651 56.440 55.803 -0.024 0.000 0.891 148 Q CB 0.647 29.373 28.738 -0.020 0.000 1.201 148 Q HN 0.334 nan 8.270 nan 0.000 0.391 149 E N 2.816 122.992 120.200 -0.039 0.000 2.152 149 E HA 0.147 4.498 4.350 0.001 0.000 0.285 149 E C -0.553 175.984 176.600 -0.106 0.000 1.043 149 E CA -0.085 56.248 56.400 -0.112 0.000 0.839 149 E CB 0.588 30.347 29.700 0.099 0.000 1.069 149 E HN 0.300 nan 8.360 nan 0.000 0.399 150 N N 4.136 122.673 118.700 -0.271 0.000 2.648 150 N HA 0.155 4.896 4.740 0.001 0.000 0.261 150 N C -1.410 173.975 175.510 -0.207 0.000 1.138 150 N CA -0.336 52.638 53.050 -0.128 0.000 0.804 150 N CB 0.635 39.074 38.487 -0.081 0.000 1.237 150 N HN 0.278 nan 8.380 nan 0.000 0.532 151 F N 3.104 123.077 119.950 0.039 0.000 2.421 151 F HA 0.309 4.836 4.527 0.001 0.000 0.358 151 F C -1.048 174.793 175.800 0.069 0.000 1.115 151 F CA -1.255 56.779 58.000 0.057 0.000 1.160 151 F CB 0.475 39.508 39.000 0.056 0.000 1.123 151 F HN 0.209 nan 8.300 nan 0.000 0.508 152 P HA 0.052 nan 4.420 nan 0.000 0.274 152 P C -0.072 177.368 177.300 0.233 0.000 1.237 152 P CA -0.354 62.846 63.100 0.167 0.000 0.793 152 P CB 1.194 32.958 31.700 0.107 0.000 0.977 153 N N -0.187 118.613 118.700 0.166 0.000 2.405 153 N HA -0.011 4.729 4.740 0.001 0.000 0.175 153 N C -0.100 175.534 175.510 0.207 0.000 1.051 153 N CA 0.377 53.523 53.050 0.160 0.000 0.899 153 N CB 0.407 38.947 38.487 0.088 0.000 1.000 153 N HN 0.545 nan 8.380 nan 0.000 0.451 154 T N -0.406 114.227 114.554 0.132 0.000 2.918 154 T HA 0.379 4.729 4.350 0.001 0.000 0.286 154 T C -0.093 174.520 174.700 -0.145 0.000 1.026 154 T CA -0.863 61.209 62.100 -0.046 0.000 1.031 154 T CB 2.253 70.981 68.868 -0.234 0.000 1.046 154 T HN -0.019 nan 8.240 nan 0.000 0.479 155 L N 2.586 123.538 121.223 -0.452 0.000 2.513 155 L HA 0.298 4.638 4.340 0.001 0.000 0.272 155 L C -0.267 176.360 176.870 -0.404 0.000 1.187 155 L CA 0.413 54.771 54.840 -0.803 0.000 0.895 155 L CB -0.579 41.024 42.059 -0.761 0.000 1.147 155 L HN 0.680 nan 8.230 nan 0.000 0.483 156 N N 2.905 121.391 118.700 -0.356 0.000 2.472 156 N HA 0.613 5.353 4.740 0.001 0.000 0.289 156 N C -1.259 174.157 175.510 -0.158 0.000 1.156 156 N CA -0.318 52.624 53.050 -0.181 0.000 0.940 156 N CB 1.316 39.732 38.487 -0.119 0.000 1.200 156 N HN 0.594 nan 8.380 nan 0.000 0.511 157 c N 0.763 119.308 118.600 -0.091 0.000 2.712 157 c HA 0.949 5.520 4.570 0.001 0.000 0.308 157 c C -0.623 173.444 174.090 -0.038 0.000 1.201 157 c CA -0.435 55.857 56.329 -0.062 0.000 1.554 157 c CB 0.837 43.318 42.510 -0.048 0.000 2.117 157 c HN 0.780 nan 8.230 nan 0.000 0.480 158 A N 1.595 124.399 122.820 -0.026 0.000 2.574 158 A HA 0.736 5.057 4.320 0.001 0.000 0.297 158 A C -1.307 176.268 177.584 -0.016 0.000 1.062 158 A CA -0.413 51.613 52.037 -0.019 0.000 0.686 158 A CB 1.069 20.058 19.000 -0.018 0.000 1.285 158 A HN 0.847 nan 8.150 nan 0.000 0.403 159 E N 1.169 121.361 120.200 -0.013 0.000 2.200 159 E HA 0.582 4.932 4.350 0.001 0.000 0.283 159 E C -1.299 175.290 176.600 -0.018 0.000 1.015 159 E CA -0.304 56.087 56.400 -0.014 0.000 0.819 159 E CB 1.191 30.887 29.700 -0.006 0.000 1.081 159 E HN 0.451 nan 8.360 nan 0.000 0.397 160 V N 4.184 124.076 119.914 -0.037 0.000 3.102 160 V HA 0.461 4.581 4.120 0.001 0.000 0.312 160 V C -0.781 175.286 176.094 -0.046 0.000 1.135 160 V CA -0.815 61.456 62.300 -0.049 0.000 1.022 160 V CB 2.437 34.203 31.823 -0.095 0.000 1.056 160 V HN 0.669 nan 8.190 nan 0.000 0.436 161 K N 2.700 123.091 120.400 -0.015 0.000 2.318 161 K HA 0.576 4.896 4.320 0.001 0.000 0.249 161 K C -1.216 175.408 176.600 0.039 0.000 0.942 161 K CA -0.898 55.409 56.287 0.032 0.000 0.808 161 K CB 2.101 34.665 32.500 0.106 0.000 1.189 161 K HN 0.359 nan 8.250 nan 0.000 0.428 162 I N 3.523 124.114 120.570 0.035 0.000 2.505 162 I HA 0.004 4.174 4.170 0.001 0.000 0.287 162 I C 0.240 176.488 176.117 0.218 0.000 1.104 162 I CA 0.107 61.435 61.300 0.046 0.000 1.387 162 I CB -0.815 37.190 38.000 0.008 0.000 1.404 162 I HN 0.381 nan 8.210 nan 0.000 0.528 163 Y N 4.210 124.503 120.300 -0.012 0.000 2.295 163 Y HA 0.170 4.721 4.550 0.000 0.000 0.331 163 Y C 1.260 177.159 175.900 -0.000 0.000 1.311 163 Y CA -1.372 56.726 58.100 -0.003 0.000 1.430 163 Y CB 0.665 39.128 38.460 0.006 0.000 1.339 163 Y HN 0.587 nan 8.280 nan 0.000 0.552 164 S N 0.247 116.024 115.700 0.127 0.000 2.601 164 S HA 0.122 4.592 4.470 0.001 0.000 0.271 164 S C 0.809 175.460 174.600 0.085 0.000 1.305 164 S CA -0.717 57.522 58.200 0.065 0.000 1.022 164 S CB 1.371 64.576 63.200 0.007 0.000 0.940 164 S HN 0.628 nan 8.310 nan 0.000 0.525 165 Q N 1.584 121.423 119.800 0.064 0.000 2.170 165 Q HA -0.141 4.199 4.340 0.001 0.000 0.203 165 Q C 2.016 178.054 176.000 0.063 0.000 0.976 165 Q CA 2.163 58.007 55.803 0.068 0.000 0.858 165 Q CB -0.297 28.473 28.738 0.052 0.000 0.907 165 Q HN 0.904 nan 8.270 nan 0.000 0.433 166 N N -0.387 118.337 118.700 0.040 0.000 2.216 166 N HA -0.187 4.553 4.740 0.001 0.000 0.183 166 N C 1.523 177.047 175.510 0.024 0.000 1.017 166 N CA 1.134 54.201 53.050 0.028 0.000 0.861 166 N CB -0.352 38.141 38.487 0.011 0.000 0.986 166 N HN 0.188 nan 8.380 nan 0.000 0.428 167 K N 0.637 121.047 120.400 0.017 0.000 2.217 167 K HA -0.013 4.308 4.320 0.001 0.000 0.202 167 K C 2.163 178.803 176.600 0.067 0.000 1.051 167 K CA 0.575 56.861 56.287 -0.002 0.000 0.952 167 K CB -0.126 32.324 32.500 -0.083 0.000 0.736 167 K HN 0.211 nan 8.250 nan 0.000 0.453 168 c N 1.409 120.081 118.600 0.121 0.000 2.466 168 c HA 0.017 4.588 4.570 0.001 0.000 0.278 168 c C 2.114 176.297 174.090 0.156 0.000 1.288 168 c CA 0.884 57.314 56.329 0.169 0.000 1.722 168 c CB -0.517 42.089 42.510 0.160 0.000 2.017 168 c HN 0.512 nan 8.230 nan 0.000 0.488 169 E N 0.064 120.334 120.200 0.117 0.000 2.106 169 E HA -0.229 4.121 4.350 0.001 0.000 0.192 169 E C 2.265 178.912 176.600 0.078 0.000 0.984 169 E CA 1.111 57.581 56.400 0.116 0.000 0.806 169 E CB -0.243 29.509 29.700 0.085 0.000 0.750 169 E HN 0.584 nan 8.360 nan 0.000 0.458 170 R N 1.034 121.553 120.500 0.032 0.000 2.115 170 R HA -0.066 4.274 4.340 0.001 0.000 0.230 170 R C 2.040 178.304 176.300 -0.061 0.000 1.111 170 R CA 1.264 57.360 56.100 -0.006 0.000 0.976 170 R CB -0.155 30.133 30.300 -0.020 0.000 0.870 170 R HN 0.131 nan 8.270 nan 0.000 0.445 171 A N -0.756 121.994 122.820 -0.118 0.000 2.014 171 A HA -0.034 4.287 4.320 0.001 0.000 0.218 171 A C 0.045 177.249 177.584 -0.633 0.000 1.163 171 A CA 0.772 52.576 52.037 -0.388 0.000 0.652 171 A CB -0.008 18.719 19.000 -0.455 0.000 0.808 171 A HN 0.429 nan 8.150 nan 0.000 0.449 172 Y N -1.243 119.105 120.300 0.080 0.000 2.497 172 Y HA 0.320 4.871 4.550 0.001 0.000 0.333 172 Y C -2.782 173.194 175.900 0.126 0.000 1.046 172 Y CA -3.252 54.931 58.100 0.139 0.000 1.160 172 Y CB 0.039 38.644 38.460 0.241 0.000 1.123 172 Y HN 0.042 nan 8.280 nan 0.000 0.638 173 P HA -0.022 nan 4.420 nan 0.000 0.255 173 P C 1.049 178.425 177.300 0.127 0.000 1.151 173 P CA 2.140 65.311 63.100 0.118 0.000 0.767 173 P CB 0.280 32.023 31.700 0.073 0.000 0.736 174 G N 3.232 112.098 108.800 0.111 0.000 2.155 174 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 174 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 174 G C 0.835 175.794 174.900 0.099 0.000 0.983 174 G CA 0.396 45.548 45.100 0.087 0.000 0.676 174 G HN 0.545 nan 8.290 nan 0.000 0.528 175 K N -0.803 119.699 120.400 0.169 0.000 2.380 175 K HA 0.322 4.643 4.320 0.001 0.000 0.198 175 K C 0.698 177.440 176.600 0.235 0.000 1.070 175 K CA -0.178 56.218 56.287 0.183 0.000 1.040 175 K CB 0.750 33.412 32.500 0.271 0.000 0.903 175 K HN 0.326 nan 8.250 nan 0.000 0.549 176 I N 2.861 123.564 120.570 0.223 0.000 2.342 176 I HA 0.090 4.260 4.170 0.001 0.000 0.291 176 I C 0.827 177.012 176.117 0.115 0.000 1.010 176 I CA -0.026 61.389 61.300 0.192 0.000 1.308 176 I CB 0.661 38.766 38.000 0.176 0.000 1.400 176 I HN 0.083 nan 8.210 nan 0.000 0.488 177 T N 2.126 116.735 114.554 0.092 0.000 2.919 177 T HA 0.323 4.673 4.350 0.001 0.000 0.282 177 T C 0.982 175.706 174.700 0.041 0.000 1.020 177 T CA -0.638 61.488 62.100 0.043 0.000 0.994 177 T CB 1.864 70.728 68.868 -0.006 0.000 1.180 177 T HN 0.614 nan 8.240 nan 0.000 0.566 178 E N 0.004 120.214 120.200 0.017 0.000 2.478 178 E HA 0.039 4.389 4.350 0.001 0.000 0.198 178 E C 1.319 177.920 176.600 0.002 0.000 1.046 178 E CA 0.878 57.284 56.400 0.010 0.000 0.870 178 E CB -0.761 28.936 29.700 -0.006 0.000 0.818 178 E HN 0.866 nan 8.360 nan 0.000 0.527 179 G N 0.668 109.478 108.800 0.015 0.000 3.434 179 G HA2 0.364 4.324 3.960 0.001 0.000 0.258 179 G HA3 0.364 4.324 3.960 0.001 0.000 0.258 179 G C 0.205 175.199 174.900 0.156 0.000 1.128 179 G CA -0.407 44.736 45.100 0.072 0.000 0.792 179 G HN 0.073 nan 8.290 nan 0.000 0.539 180 M N -0.107 119.556 119.600 0.106 0.000 2.572 180 M HA 0.598 5.079 4.480 0.001 0.000 0.299 180 M C -1.566 174.783 176.300 0.081 0.000 1.205 180 M CA -0.937 54.428 55.300 0.108 0.000 0.876 180 M CB 3.443 36.115 32.600 0.120 0.000 1.728 180 M HN -0.166 nan 8.290 nan 0.000 0.458 181 V N 1.237 121.197 119.914 0.077 0.000 2.777 181 V HA 0.490 4.610 4.120 0.001 0.000 0.306 181 V C -1.316 174.824 176.094 0.076 0.000 1.112 181 V CA -0.514 61.828 62.300 0.069 0.000 0.917 181 V CB 1.842 33.697 31.823 0.055 0.000 1.018 181 V HN 1.053 nan 8.190 nan 0.000 0.426 182 c N 5.275 123.902 118.600 0.046 0.000 2.459 182 c HA 0.959 5.530 4.570 0.001 0.000 0.374 182 c C 0.634 174.652 174.090 -0.120 0.000 1.241 182 c CA 0.360 56.681 56.329 -0.013 0.000 2.352 182 c CB 0.549 43.075 42.510 0.028 0.000 2.490 182 c HN 1.209 nan 8.230 nan 0.000 0.583 183 A N 1.508 124.168 122.820 -0.267 0.000 2.594 183 A HA 0.974 5.294 4.320 0.001 0.000 0.295 183 A C -0.397 176.825 177.584 -0.604 0.000 1.071 183 A CA 0.259 52.032 52.037 -0.439 0.000 0.685 183 A CB 1.387 20.177 19.000 -0.351 0.000 1.285 183 A HN 1.600 nan 8.150 nan 0.000 0.405 184 G N -0.910 107.528 108.800 -0.604 0.000 2.427 184 G HA2 0.699 4.659 3.960 0.001 0.000 0.306 184 G HA3 0.699 4.659 3.960 0.001 0.000 0.306 184 G C -0.376 174.523 174.900 -0.002 0.000 1.280 184 G CA 0.765 45.669 45.100 -0.326 0.000 0.837 184 G HN 1.812 nan 8.290 nan 0.000 0.482 185 S N -1.673 114.084 115.700 0.095 0.000 3.939 185 S HA 0.372 4.843 4.470 0.001 0.000 0.302 185 S C 0.962 175.632 174.600 0.117 0.000 1.108 185 S CA 1.121 59.389 58.200 0.114 0.000 1.225 185 S CB -0.061 63.167 63.200 0.047 0.000 1.467 185 S HN 1.968 nan 8.310 nan 0.000 0.735 186 N N 0.709 119.427 118.700 0.030 0.000 2.139 186 N HA -0.150 4.590 4.740 0.001 0.000 0.233 186 N C 0.923 176.442 175.510 0.016 0.000 1.321 186 N CA 2.109 55.170 53.050 0.018 0.000 0.801 186 N CB -1.622 36.872 38.487 0.012 0.000 1.254 186 N HN 1.631 nan 8.380 nan 0.000 0.625 187 G N -2.940 105.874 108.800 0.025 0.000 2.157 187 G HA2 -0.124 3.836 3.960 0.001 0.000 0.248 187 G HA3 -0.124 3.836 3.960 0.001 0.000 0.248 187 G C 0.267 175.172 174.900 0.007 0.000 0.979 187 G CA 0.350 45.461 45.100 0.017 0.000 0.650 187 G HN 1.315 nan 8.290 nan 0.000 0.529 188 A N -0.212 122.613 122.820 0.008 0.000 2.520 188 A HA 0.549 4.870 4.320 0.001 0.000 0.245 188 A C 0.325 177.906 177.584 -0.005 0.000 1.072 188 A CA 1.361 53.397 52.037 -0.002 0.000 0.761 188 A CB 0.435 19.434 19.000 -0.002 0.000 1.004 188 A HN 0.775 nan 8.150 nan 0.000 0.499 189 D N -0.347 120.050 120.400 -0.005 0.000 2.653 189 D HA 0.505 5.145 4.640 0.001 0.000 0.258 189 D C -0.223 176.080 176.300 0.004 0.000 1.252 189 D CA 0.295 54.294 54.000 -0.002 0.000 0.777 189 D CB 1.263 42.052 40.800 -0.018 0.000 1.339 189 D HN 0.619 nan 8.370 nan 0.000 0.422 190 T N -1.384 113.177 114.554 0.011 0.000 2.902 190 T HA 0.699 5.049 4.350 0.001 0.000 0.280 190 T C 0.231 174.912 174.700 -0.031 0.000 0.992 190 T CA -0.486 61.617 62.100 0.004 0.000 1.015 190 T CB 1.348 70.222 68.868 0.010 0.000 1.044 190 T HN 0.544 nan 8.240 nan 0.000 0.520 191 C N 0.030 119.319 119.300 -0.017 0.000 3.251 191 C HA 0.533 4.994 4.460 0.001 0.000 0.376 191 C C -0.919 174.085 174.990 0.022 0.000 1.791 191 C CA -0.646 58.361 59.018 -0.019 0.000 1.163 191 C CB 1.204 28.916 27.740 -0.048 0.000 2.128 191 C HN 1.103 nan 8.230 nan 0.000 0.429 192 Q N 0.569 120.390 119.800 0.034 0.000 2.478 192 Q HA 0.382 4.722 4.340 0.001 0.000 0.323 192 Q C 0.964 177.114 176.000 0.250 0.000 1.087 192 Q CA 2.411 58.292 55.803 0.130 0.000 1.056 192 Q CB -0.146 28.687 28.738 0.158 0.000 1.018 192 Q HN 1.755 nan 8.270 nan 0.000 0.387 193 G N 3.748 112.689 108.800 0.235 0.000 2.232 193 G HA2 -0.228 3.732 3.960 0.001 0.000 0.226 193 G HA3 -0.228 3.732 3.960 0.001 0.000 0.226 193 G C 0.530 175.537 174.900 0.179 0.000 0.996 193 G CA 0.193 45.441 45.100 0.246 0.000 0.626 193 G HN 0.671 nan 8.290 nan 0.000 0.509 194 D N 1.042 121.526 120.400 0.141 0.000 2.333 194 D HA 0.168 4.809 4.640 0.001 0.000 0.208 194 D C 1.402 177.759 176.300 0.094 0.000 0.984 194 D CA 0.757 54.823 54.000 0.111 0.000 0.873 194 D CB 0.032 40.875 40.800 0.072 0.000 0.935 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.442 115.311 115.700 0.088 0.000 2.573 195 S HA 0.245 4.716 4.470 0.001 0.000 0.297 195 S C 1.558 176.177 174.600 0.033 0.000 1.280 195 S CA 0.908 59.156 58.200 0.081 0.000 1.061 195 S CB 0.786 64.079 63.200 0.155 0.000 0.812 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.181 111.000 108.800 0.031 0.000 2.225 196 G HA2 -0.196 3.764 3.960 0.001 0.000 0.254 196 G HA3 -0.196 3.764 3.960 0.001 0.000 0.254 196 G C 0.475 175.431 174.900 0.092 0.000 0.988 196 G CA 0.059 45.174 45.100 0.026 0.000 0.625 196 G HN 1.129 nan 8.290 nan 0.000 0.527 197 G N 0.773 109.643 108.800 0.116 0.000 2.611 197 G HA2 0.578 4.539 3.960 0.001 0.000 0.273 197 G HA3 0.578 4.539 3.960 0.001 0.000 0.273 197 G C -1.908 173.090 174.900 0.162 0.000 1.305 197 G CA -0.109 45.081 45.100 0.150 0.000 1.010 197 G HN 0.401 nan 8.290 nan 0.000 0.509 198 P HA 0.299 nan 4.420 nan 0.000 0.284 198 P C -0.960 176.399 177.300 0.098 0.000 1.258 198 P CA -0.464 62.723 63.100 0.145 0.000 0.824 198 P CB 1.992 33.827 31.700 0.225 0.000 1.038 199 L N 3.091 124.318 121.223 0.007 0.000 2.388 199 L HA 0.370 4.710 4.340 0.001 0.000 0.267 199 L C -1.361 175.438 176.870 -0.119 0.000 0.995 199 L CA -0.832 53.925 54.840 -0.139 0.000 0.864 199 L CB 1.430 43.289 42.059 -0.334 0.000 1.216 199 L HN 0.064 nan 8.230 nan 0.000 0.430 200 V N 3.675 123.541 119.914 -0.080 0.000 2.417 200 V HA 0.443 4.564 4.120 0.001 0.000 0.291 200 V C -0.257 175.794 176.094 -0.071 0.000 1.024 200 V CA -0.479 61.767 62.300 -0.089 0.000 0.861 200 V CB 1.632 33.435 31.823 -0.034 0.000 0.985 200 V HN 0.813 nan 8.190 nan 0.000 0.436 201 c N 3.369 121.918 118.600 -0.085 0.000 2.364 201 c HA 0.523 5.094 4.570 0.001 0.000 0.324 201 c C -0.012 174.049 174.090 -0.049 0.000 1.234 201 c CA -0.919 55.374 56.329 -0.061 0.000 1.417 201 c CB 0.376 42.845 42.510 -0.069 0.000 2.101 201 c HN 0.975 nan 8.230 nan 0.000 0.466 202 D N 2.420 122.805 120.400 -0.025 0.000 2.697 202 D HA -0.066 4.575 4.640 0.001 0.000 0.238 202 D C 0.819 177.104 176.300 -0.024 0.000 1.152 202 D CA 2.421 56.412 54.000 -0.015 0.000 0.666 202 D CB -1.057 39.732 40.800 -0.018 0.000 1.037 202 D HN 1.630 nan 8.370 nan 0.000 0.423 209 L N 3.278 124.358 121.223 -0.238 0.000 2.407 209 L HA 0.168 4.508 4.340 0.001 0.000 0.282 209 L C 0.850 177.661 176.870 -0.099 0.000 1.110 209 L CA 0.816 55.540 54.840 -0.192 0.000 0.863 209 L CB 0.291 42.236 42.059 -0.191 0.000 1.207 209 L HN 0.626 nan 8.230 nan 0.000 0.454 210 Q N 3.462 123.208 119.800 -0.089 0.000 2.391 210 Q HA 0.394 4.734 4.340 0.001 0.000 0.211 210 Q C 0.541 176.527 176.000 -0.022 0.000 0.908 210 Q CA 0.654 56.423 55.803 -0.057 0.000 0.920 210 Q CB 1.149 29.838 28.738 -0.082 0.000 1.056 210 Q HN 0.794 nan 8.270 nan 0.000 0.523 211 G N -0.206 108.580 108.800 -0.024 0.000 2.660 211 G HA2 0.538 4.498 3.960 0.001 0.000 0.290 211 G HA3 0.538 4.498 3.960 0.001 0.000 0.290 211 G C -1.530 173.435 174.900 0.109 0.000 1.432 211 G CA -0.427 44.708 45.100 0.058 0.000 0.807 211 G HN -0.038 nan 8.290 nan 0.000 0.485 212 I N 1.670 122.345 120.570 0.174 0.000 2.410 212 I HA 0.284 4.455 4.170 0.001 0.000 0.286 212 I C 0.884 177.123 176.117 0.203 0.000 1.009 212 I CA -0.527 60.869 61.300 0.159 0.000 1.111 212 I CB 1.214 39.268 38.000 0.090 0.000 1.262 212 I HN 0.615 nan 8.210 nan 0.000 0.443 213 T N 2.961 117.653 114.554 0.229 0.000 2.831 213 T HA 0.057 4.407 4.350 0.001 0.000 0.291 213 T C 0.888 175.556 174.700 -0.053 0.000 0.981 213 T CA 0.586 62.683 62.100 -0.006 0.000 1.174 213 T CB 0.648 69.533 68.868 0.028 0.000 0.929 213 T HN 0.690 nan 8.240 nan 0.000 0.532 214 S N 3.978 119.575 115.700 -0.171 0.000 2.783 214 S HA 0.482 4.952 4.470 0.001 0.000 0.205 214 S C 0.079 174.736 174.600 0.096 0.000 0.910 214 S CA -0.033 58.207 58.200 0.068 0.000 0.861 214 S CB 0.050 63.355 63.200 0.176 0.000 0.830 214 S HN 0.921 nan 8.310 nan 0.000 0.630 215 W N -0.188 120.885 121.300 -0.377 0.000 3.098 215 W HA 0.724 5.383 4.660 -0.002 0.000 0.367 215 W C -0.089 176.168 176.519 -0.437 0.000 1.163 215 W CA -0.468 56.614 57.345 -0.438 0.000 1.113 215 W CB 0.246 29.276 29.460 -0.715 0.000 1.501 215 W HN 0.508 nan 8.180 nan 0.000 0.598 216 G N 0.019 108.705 108.800 -0.190 0.000 2.578 216 G HA2 0.412 4.372 3.960 0.001 0.000 0.302 216 G HA3 0.412 4.372 3.960 0.001 0.000 0.302 216 G C -1.707 173.199 174.900 0.010 0.000 1.243 216 G CA -0.334 44.593 45.100 -0.288 0.000 0.843 216 G HN 0.619 nan 8.290 nan 0.000 0.486 217 S N -1.216 114.534 115.700 0.083 0.000 2.758 217 S HA 0.651 5.121 4.470 0.001 0.000 0.292 217 S C -1.619 173.033 174.600 0.085 0.000 1.131 217 S CA -0.359 57.940 58.200 0.165 0.000 0.997 217 S CB 1.798 65.111 63.200 0.189 0.000 1.111 217 S HN 0.560 nan 8.310 nan 0.000 0.552 218 D N 0.944 121.394 120.400 0.083 0.000 2.686 218 D HA 0.512 5.153 4.640 0.001 0.000 0.249 218 D C -1.638 174.687 176.300 0.041 0.000 1.260 218 D CA -1.265 52.766 54.000 0.052 0.000 0.910 218 D CB 1.556 42.388 40.800 0.054 0.000 1.323 218 D HN 0.378 nan 8.370 nan 0.000 0.561 219 P HA 0.306 nan 4.420 nan 0.000 0.331 219 P C 0.630 177.938 177.300 0.013 0.000 1.426 219 P CA 0.253 63.362 63.100 0.015 0.000 0.880 219 P CB -0.142 31.561 31.700 0.005 0.000 2.175 220 G N -0.561 108.234 108.800 -0.009 0.000 2.233 220 G HA2 -0.192 3.769 3.960 0.001 0.000 0.270 220 G HA3 -0.192 3.769 3.960 0.001 0.000 0.270 220 G C 0.057 174.960 174.900 0.005 0.000 1.011 220 G CA 0.316 45.413 45.100 -0.005 0.000 0.762 220 G HN 0.511 nan 8.290 nan 0.000 0.511 221 K N -0.239 120.168 120.400 0.010 0.000 2.316 221 K HA 0.364 4.685 4.320 0.001 0.000 0.267 221 K C -1.465 175.156 176.600 0.034 0.000 1.025 221 K CA -2.329 53.968 56.287 0.015 0.000 0.896 221 K CB 1.953 34.458 32.500 0.008 0.000 1.124 221 K HN -0.064 nan 8.250 nan 0.000 0.451 222 P HA -0.257 nan 4.420 nan 0.000 0.217 222 P C 1.022 178.407 177.300 0.140 0.000 1.151 222 P CA 1.424 64.591 63.100 0.112 0.000 0.849 222 P CB 0.406 32.152 31.700 0.076 0.000 0.787 223 E N -0.884 119.348 120.200 0.054 0.000 2.358 223 E HA -0.089 4.261 4.350 0.001 0.000 0.195 223 E C 0.455 177.040 176.600 -0.025 0.000 1.010 223 E CA 1.067 57.476 56.400 0.014 0.000 0.856 223 E CB -0.298 29.387 29.700 -0.025 0.000 0.795 223 E HN 0.138 nan 8.360 nan 0.000 0.504 224 K N 2.377 122.765 120.400 -0.020 0.000 2.800 224 K HA 0.328 4.648 4.320 0.001 0.000 0.185 224 K C -2.461 174.155 176.600 0.028 0.000 1.082 224 K CA -2.149 54.088 56.287 -0.084 0.000 0.978 224 K CB 1.518 33.983 32.500 -0.059 0.000 1.364 224 K HN 0.175 nan 8.250 nan 0.000 0.592 225 P HA 0.001 nan 4.420 nan 0.000 0.271 225 P C 0.389 177.647 177.300 -0.071 0.000 1.233 225 P CA -0.108 62.963 63.100 -0.048 0.000 0.789 225 P CB 0.829 32.382 31.700 -0.244 0.000 0.951 226 G N 0.087 108.786 108.800 -0.170 0.000 2.432 226 G HA2 0.418 4.378 3.960 0.001 0.000 0.257 226 G HA3 0.418 4.378 3.960 0.001 0.000 0.257 226 G C -0.483 174.087 174.900 -0.550 0.000 1.238 226 G CA -0.429 44.451 45.100 -0.366 0.000 0.838 226 G HN 0.343 nan 8.290 nan 0.000 0.547 227 V N 2.002 121.330 119.914 -0.976 0.000 2.472 227 V HA 0.449 4.570 4.120 0.001 0.000 0.290 227 V C -0.826 174.720 176.094 -0.913 0.000 1.037 227 V CA -0.550 61.182 62.300 -0.946 0.000 0.908 227 V CB 0.947 31.801 31.823 -1.615 0.000 0.985 227 V HN 0.618 nan 8.190 nan 0.000 0.454 228 Y N 0.609 120.754 120.300 -0.259 0.000 2.485 228 Y HA 0.447 4.998 4.550 0.001 0.000 0.345 228 Y C 0.718 176.600 175.900 -0.030 0.000 0.998 228 Y CA -0.904 57.126 58.100 -0.116 0.000 1.059 228 Y CB 1.809 40.215 38.460 -0.091 0.000 1.234 228 Y HN 0.500 nan 8.280 nan 0.000 0.461 229 T N 3.316 117.958 114.554 0.147 0.000 2.752 229 T HA 0.069 4.419 4.350 0.001 0.000 0.295 229 T C 0.044 174.851 174.700 0.179 0.000 0.923 229 T CA -0.502 61.678 62.100 0.134 0.000 1.112 229 T CB -0.135 68.751 68.868 0.031 0.000 0.884 229 T HN 0.348 nan 8.240 nan 0.000 0.525 230 K N 4.777 125.302 120.400 0.209 0.000 2.382 230 K HA 0.066 4.386 4.320 0.001 0.000 0.286 230 K C 1.130 177.874 176.600 0.240 0.000 1.062 230 K CA -0.499 55.892 56.287 0.173 0.000 1.000 230 K CB 0.141 32.713 32.500 0.120 0.000 0.954 230 K HN 0.445 nan 8.250 nan 0.000 0.470 231 I N 3.998 124.671 120.570 0.171 0.000 2.226 231 I HA -0.328 3.842 4.170 0.001 0.000 0.245 231 I C 2.481 178.692 176.117 0.157 0.000 1.100 231 I CA 1.055 62.466 61.300 0.185 0.000 1.374 231 I CB -1.489 36.568 38.000 0.096 0.000 1.057 231 I HN 0.830 nan 8.210 nan 0.000 0.413 232 c N 0.874 119.523 118.600 0.081 0.000 2.403 232 c HA -0.147 4.423 4.570 0.001 0.000 0.282 232 c C 2.823 176.914 174.090 0.002 0.000 1.297 232 c CA 0.500 56.851 56.329 0.037 0.000 1.785 232 c CB -1.232 41.285 42.510 0.013 0.000 1.963 232 c HN 0.436 nan 8.230 nan 0.000 0.507 233 R N -0.064 120.407 120.500 -0.048 0.000 2.153 233 R HA 0.016 4.357 4.340 0.001 0.000 0.218 233 R C 1.010 177.078 176.300 -0.386 0.000 1.072 233 R CA 1.351 57.293 56.100 -0.264 0.000 0.990 233 R CB -0.406 29.637 30.300 -0.428 0.000 0.889 233 R HN 0.763 nan 8.270 nan 0.000 0.452 234 Y N -0.427 119.929 120.300 0.094 0.000 2.507 234 Y HA 0.103 4.653 4.550 0.000 0.000 0.254 234 Y C 1.951 177.987 175.900 0.228 0.000 1.171 234 Y CA 0.502 58.707 58.100 0.175 0.000 1.238 234 Y CB 0.389 38.950 38.460 0.168 0.000 1.148 234 Y HN 0.043 nan 8.280 nan 0.000 0.525 235 T N -3.853 110.837 114.554 0.226 0.000 2.849 235 T HA -0.191 4.160 4.350 0.001 0.000 0.270 235 T C 1.889 176.666 174.700 0.127 0.000 1.066 235 T CA 1.941 64.133 62.100 0.153 0.000 1.130 235 T CB -0.551 68.362 68.868 0.076 0.000 0.864 235 T HN 0.218 nan 8.240 nan 0.000 0.481 236 T N 0.393 115.032 114.554 0.141 0.000 2.737 236 T HA -0.055 4.295 4.350 0.001 0.000 0.265 236 T C 1.341 176.132 174.700 0.152 0.000 1.038 236 T CA 1.370 63.537 62.100 0.112 0.000 1.144 236 T CB -0.522 68.407 68.868 0.101 0.000 0.866 236 T HN 0.699 nan 8.240 nan 0.000 0.434 237 W N 1.731 123.075 121.300 0.073 0.000 2.355 237 W HA -0.074 4.588 4.660 0.002 0.000 0.309 237 W C 1.736 178.263 176.519 0.012 0.000 1.206 237 W CA 0.878 58.268 57.345 0.075 0.000 1.284 237 W CB -0.561 29.030 29.460 0.217 0.000 1.145 237 W HN 0.191 nan 8.180 nan 0.000 0.502 238 I N 1.040 121.667 120.570 0.095 0.000 2.118 238 I HA -0.399 3.772 4.170 0.001 0.000 0.241 238 I C 2.439 178.326 176.117 -0.385 0.000 1.070 238 I CA 2.044 63.205 61.300 -0.233 0.000 1.327 238 I CB -0.723 37.305 38.000 0.047 0.000 1.034 238 I HN -0.013 nan 8.210 nan 0.000 0.405 239 K N 0.630 120.901 120.400 -0.215 0.000 2.057 239 K HA -0.215 4.105 4.320 0.001 0.000 0.206 239 K C 2.167 178.607 176.600 -0.268 0.000 1.050 239 K CA 1.282 57.433 56.287 -0.226 0.000 0.935 239 K CB -0.177 32.253 32.500 -0.116 0.000 0.715 239 K HN 0.086 nan 8.250 nan 0.000 0.439 240 K N 0.781 121.042 120.400 -0.231 0.000 2.113 240 K HA -0.138 4.183 4.320 0.001 0.000 0.208 240 K C 1.825 178.238 176.600 -0.312 0.000 1.047 240 K CA 1.879 58.039 56.287 -0.212 0.000 0.928 240 K CB -0.078 32.335 32.500 -0.144 0.000 0.716 240 K HN 0.050 nan 8.250 nan 0.000 0.446 241 T N 0.515 114.756 114.554 -0.522 0.000 2.857 241 T HA -0.042 4.309 4.350 0.001 0.000 0.266 241 T C 1.727 176.033 174.700 -0.657 0.000 1.048 241 T CA 1.398 63.135 62.100 -0.606 0.000 1.139 241 T CB -0.074 68.231 68.868 -0.938 0.000 0.874 241 T HN 0.213 nan 8.240 nan 0.000 0.455 242 M N 0.651 119.766 119.600 -0.809 0.000 2.193 242 M HA 0.042 4.523 4.480 0.001 0.000 0.265 242 M C 0.553 176.691 176.300 -0.271 0.000 1.071 242 M CA 0.865 55.630 55.300 -0.891 0.000 1.140 242 M CB -0.148 31.850 32.600 -1.003 0.000 1.369 242 M HN 0.102 nan 8.290 nan 0.000 0.423 243 D N 0.000 120.271 120.400 -0.215 0.000 6.856 243 D HA 0.000 4.641 4.640 0.001 0.000 0.175 243 D CA 0.000 53.946 54.000 -0.090 0.000 0.868 243 D CB 0.000 40.749 40.800 -0.085 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683