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 3mka_1_Z DATA FIRST_RESID -38 DATA SEQUENCE VDLSSFTDFL RRQAPELLPA XXXXXXXXXX XXXXXPHGXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA TIVALKYPGG DATA SEQUENCE VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV AVEFARLYAV DATA SEQUENCE ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL PLLAGYDIHA DATA SEQUENCE SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK KLYSQVTDGD DATA SEQUENCE SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG AVDVPESRIA DATA SEQUENCE ELARAIIESR S 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 -38 V HA 0.000 nan 4.120 nan 0.000 0.244 -38 V C 0.000 176.118 176.094 0.039 0.000 1.182 -38 V CA 0.000 62.318 62.300 0.030 0.000 1.235 -38 V CB 0.000 31.841 31.823 0.030 0.000 1.184 -37 D N 3.990 124.414 120.400 0.040 0.000 2.210 -37 D HA 0.510 5.152 4.640 0.003 0.000 0.249 -37 D C 0.395 176.731 176.300 0.060 0.000 1.078 -37 D CA -0.229 53.803 54.000 0.053 0.000 0.875 -37 D CB 2.070 42.894 40.800 0.040 0.000 1.175 -37 D HN 0.540 nan 8.370 nan 0.000 0.440 -36 L N 1.660 122.935 121.223 0.086 0.000 2.693 -36 L HA 0.103 4.445 4.340 0.003 0.000 0.235 -36 L C 0.862 177.834 176.870 0.169 0.000 1.127 -36 L CA -0.307 54.604 54.840 0.119 0.000 0.914 -36 L CB 0.005 42.131 42.059 0.111 0.000 1.193 -36 L HN 0.374 nan 8.230 nan 0.000 0.502 -35 S N 0.195 115.969 115.700 0.124 0.000 3.635 -35 S HA -0.177 4.295 4.470 0.003 0.000 0.328 -35 S C 0.502 175.281 174.600 0.298 0.000 1.135 -35 S CA 0.934 59.206 58.200 0.121 0.000 0.942 -35 S CB -1.658 61.504 63.200 -0.063 0.000 0.930 -35 S HN 0.651 nan 8.310 nan 0.000 0.512 -34 S N 0.309 116.162 115.700 0.254 0.000 2.429 -34 S HA 0.603 5.075 4.470 0.003 0.000 0.302 -34 S C 0.620 175.316 174.600 0.161 0.000 1.115 -34 S CA -0.714 57.631 58.200 0.242 0.000 1.095 -34 S CB 0.643 63.930 63.200 0.144 0.000 0.987 -34 S HN 0.354 nan 8.310 nan 0.000 0.474 -33 F N 4.734 124.589 119.950 -0.159 0.000 2.192 -33 F HA -0.074 4.455 4.527 0.003 0.000 0.301 -33 F C 2.089 177.814 175.800 -0.126 0.000 1.079 -33 F CA 2.187 59.871 58.000 -0.526 0.000 1.303 -33 F CB -0.702 37.859 39.000 -0.730 0.000 1.024 -33 F HN 0.672 nan 8.300 nan 0.000 0.494 -32 T N -0.513 113.952 114.554 -0.149 0.000 2.732 -32 T HA -0.178 4.174 4.350 0.003 0.000 0.261 -32 T C 1.557 176.167 174.700 -0.149 0.000 1.040 -32 T CA 1.604 63.596 62.100 -0.180 0.000 1.145 -32 T CB -0.437 68.397 68.868 -0.057 0.000 0.866 -32 T HN 0.271 nan 8.240 nan 0.000 0.427 -31 D N 0.251 120.624 120.400 -0.046 0.000 2.149 -31 D HA -0.090 4.552 4.640 0.003 0.000 0.198 -31 D C 1.745 178.035 176.300 -0.017 0.000 0.990 -31 D CA 0.710 54.699 54.000 -0.019 0.000 0.839 -31 D CB -0.305 40.515 40.800 0.033 0.000 0.948 -31 D HN 0.331 nan 8.370 nan 0.000 0.460 -30 F N 0.657 120.507 119.950 -0.167 0.000 2.102 -30 F HA -0.076 4.453 4.527 0.003 0.000 0.298 -30 F C 2.047 177.706 175.800 -0.236 0.000 1.105 -30 F CA 1.168 59.066 58.000 -0.169 0.000 1.239 -30 F CB -0.343 38.559 39.000 -0.164 0.000 0.991 -30 F HN -0.035 nan 8.300 nan 0.000 0.474 -29 L N -0.121 120.881 121.223 -0.369 0.000 2.046 -29 L HA -0.203 4.139 4.340 0.003 0.000 0.208 -29 L C 2.758 179.432 176.870 -0.328 0.000 1.077 -29 L CA 1.463 56.034 54.840 -0.449 0.000 0.747 -29 L CB -0.629 41.161 42.059 -0.447 0.000 0.896 -29 L HN 0.089 nan 8.230 nan 0.000 0.432 -28 R N 0.084 120.443 120.500 -0.236 0.000 2.083 -28 R HA -0.186 4.157 4.340 0.003 0.000 0.237 -28 R C 2.475 178.669 176.300 -0.176 0.000 1.137 -28 R CA 1.628 57.629 56.100 -0.165 0.000 0.951 -28 R CB -0.038 30.195 30.300 -0.112 0.000 0.851 -28 R HN 0.258 nan 8.270 nan 0.000 0.434 -27 R N -0.583 119.796 120.500 -0.203 0.000 2.075 -27 R HA -0.077 4.265 4.340 0.003 0.000 0.232 -27 R C 2.376 178.513 176.300 -0.271 0.000 1.126 -27 R CA 1.415 57.394 56.100 -0.201 0.000 0.963 -27 R CB 0.015 30.217 30.300 -0.163 0.000 0.858 -27 R HN 0.266 nan 8.270 nan 0.000 0.435 -26 Q N -1.153 118.372 119.800 -0.458 0.000 2.390 -26 Q HA 0.229 4.571 4.340 0.003 0.000 0.216 -26 Q C 0.143 175.947 176.000 -0.328 0.000 0.916 -26 Q CA 0.760 56.287 55.803 -0.460 0.000 0.911 -26 Q CB 0.996 29.240 28.738 -0.824 0.000 1.035 -26 Q HN 0.187 nan 8.270 nan 0.000 0.541 -25 A N 1.658 124.277 122.820 -0.334 0.000 3.159 -25 A HA 0.442 4.764 4.320 0.003 0.000 0.330 -25 A C -2.130 175.354 177.584 -0.165 0.000 1.032 -25 A CA -1.095 50.821 52.037 -0.203 0.000 0.841 -25 A CB 0.611 19.512 19.000 -0.165 0.000 1.093 -25 A HN -0.080 nan 8.150 nan 0.000 0.478 -24 P HA -0.168 nan 4.420 nan 0.000 0.218 -24 P C 1.416 178.671 177.300 -0.075 0.000 1.149 -24 P CA 1.252 64.287 63.100 -0.108 0.000 0.817 -24 P CB 0.452 32.099 31.700 -0.089 0.000 0.785 -23 E N -0.516 119.648 120.200 -0.060 0.000 2.209 -23 E HA -0.165 4.187 4.350 0.003 0.000 0.196 -23 E C 1.606 178.190 176.600 -0.026 0.000 0.993 -23 E CA 0.916 57.295 56.400 -0.035 0.000 0.819 -23 E CB -1.033 28.651 29.700 -0.026 0.000 0.745 -23 E HN -0.008 nan 8.360 nan 0.000 0.477 -22 L N 0.298 121.500 121.223 -0.035 0.000 2.275 -22 L HA 0.062 4.404 4.340 0.003 0.000 0.215 -22 L C 0.713 177.575 176.870 -0.013 0.000 1.119 -22 L CA 0.864 55.695 54.840 -0.014 0.000 0.790 -22 L CB -0.736 41.317 42.059 -0.010 0.000 0.919 -22 L HN 0.211 nan 8.230 nan 0.000 0.443 -21 L N 0.967 122.166 121.223 -0.040 0.000 2.461 -21 L HA 0.038 4.381 4.340 0.003 0.000 0.272 -21 L C -0.561 176.310 176.870 0.002 0.000 1.197 -21 L CA -1.027 53.791 54.840 -0.036 0.000 0.836 -21 L CB -0.008 42.015 42.059 -0.060 0.000 1.105 -21 L HN 0.021 nan 8.230 nan 0.000 0.477 -20 P HA -0.086 nan 4.420 nan 0.000 0.216 -20 P C 0.234 177.573 177.300 0.066 0.000 1.153 -20 P CA 0.900 64.047 63.100 0.078 0.000 0.848 -20 P CB 0.200 32.004 31.700 0.174 0.000 0.787 -2 H N 0.086 119.155 119.070 -0.001 0.000 3.008 -2 H HA 0.790 5.348 4.556 0.003 0.000 0.354 -2 H C -0.054 175.274 175.328 0.000 0.000 1.252 -2 H CA -0.442 55.604 56.048 -0.004 0.000 1.117 -2 H CB 1.694 31.452 29.762 -0.007 0.000 1.857 -2 H HN 0.838 nan 8.280 nan 0.000 0.547 302 T N 1.129 115.700 114.554 0.029 0.000 2.824 302 T HA 0.679 5.031 4.350 0.003 0.000 0.282 302 T C -0.663 174.065 174.700 0.047 0.000 0.993 302 T CA -0.048 62.079 62.100 0.046 0.000 0.967 302 T CB 0.677 69.582 68.868 0.060 0.000 0.960 302 T HN 0.505 nan 8.240 nan 0.000 0.441 303 I N 3.312 123.915 120.570 0.054 0.000 2.498 303 I HA 0.615 4.787 4.170 0.003 0.000 0.290 303 I C -0.277 175.883 176.117 0.073 0.000 1.032 303 I CA -1.217 60.118 61.300 0.059 0.000 1.073 303 I CB 2.007 40.041 38.000 0.056 0.000 1.251 303 I HN 0.412 nan 8.210 nan 0.000 0.426 304 V N 2.563 122.526 119.914 0.081 0.000 2.960 304 V HA 1.039 5.161 4.120 0.003 0.000 0.315 304 V C -0.521 175.636 176.094 0.106 0.000 1.087 304 V CA -0.614 61.743 62.300 0.096 0.000 0.982 304 V CB 1.796 33.677 31.823 0.097 0.000 1.039 304 V HN 0.851 nan 8.190 nan 0.000 0.437 305 A N 3.595 126.488 122.820 0.121 0.000 2.517 305 A HA 0.931 5.253 4.320 0.003 0.000 0.297 305 A C -1.195 176.481 177.584 0.153 0.000 1.050 305 A CA -0.528 51.588 52.037 0.131 0.000 0.694 305 A CB 1.597 20.669 19.000 0.119 0.000 1.277 305 A HN 2.156 nan 8.150 nan 0.000 0.400 306 L N -1.116 120.217 121.223 0.184 0.000 2.415 306 L HA 0.797 5.140 4.340 0.003 0.000 0.256 306 L C -0.716 176.305 176.870 0.253 0.000 1.010 306 L CA -0.878 54.097 54.840 0.225 0.000 0.826 306 L CB 1.547 43.781 42.059 0.292 0.000 1.405 306 L HN 0.488 nan 8.230 nan 0.000 0.410 307 K N 1.314 121.871 120.400 0.261 0.000 2.185 307 K HA 0.608 4.930 4.320 0.003 0.000 0.269 307 K C -1.514 175.257 176.600 0.284 0.000 0.987 307 K CA -0.531 55.862 56.287 0.177 0.000 0.865 307 K CB 1.405 33.964 32.500 0.098 0.000 1.090 307 K HN 0.718 nan 8.250 nan 0.000 0.450 308 Y N -0.151 120.241 120.300 0.153 0.000 2.562 308 Y HA 0.562 5.114 4.550 0.003 0.000 0.343 308 Y C -2.861 173.089 175.900 0.083 0.000 1.025 308 Y CA -3.846 54.313 58.100 0.098 0.000 1.082 308 Y CB 0.388 38.892 38.460 0.073 0.000 1.264 308 Y HN 0.395 nan 8.280 nan 0.000 0.478 309 P HA 0.150 nan 4.420 nan 0.000 0.263 309 P C 0.667 178.002 177.300 0.059 0.000 1.195 309 P CA 1.862 65.009 63.100 0.078 0.000 0.762 309 P CB 0.660 32.423 31.700 0.105 0.000 0.799 310 G N 2.000 110.800 108.800 -0.000 0.000 2.153 310 G HA2 -0.052 3.910 3.960 0.003 0.000 0.252 310 G HA3 -0.052 3.910 3.960 0.003 0.000 0.252 310 G C 0.399 175.293 174.900 -0.009 0.000 0.994 310 G CA -0.094 45.063 45.100 0.095 0.000 0.698 310 G HN 0.953 nan 8.290 nan 0.000 0.521 311 G N -2.547 105.940 108.800 -0.522 0.000 2.649 311 G HA2 0.752 4.714 3.960 0.003 0.000 0.290 311 G HA3 0.752 4.714 3.960 0.003 0.000 0.290 311 G C -1.577 172.712 174.900 -1.018 0.000 1.426 311 G CA 0.129 44.551 45.100 -1.131 0.000 0.794 311 G HN 1.362 nan 8.290 nan 0.000 0.483 312 V N -0.675 118.969 119.914 -0.450 0.000 2.969 312 V HA 0.785 4.907 4.120 0.003 0.000 0.304 312 V C -1.213 175.034 176.094 0.255 0.000 1.192 312 V CA -0.618 61.668 62.300 -0.025 0.000 0.962 312 V CB 1.951 33.790 31.823 0.027 0.000 1.045 312 V HN 1.322 nan 8.190 nan 0.000 0.428 313 V N 7.212 127.302 119.914 0.294 0.000 2.876 313 V HA 0.848 4.970 4.120 0.003 0.000 0.312 313 V C -0.856 175.343 176.094 0.175 0.000 1.085 313 V CA -0.497 61.954 62.300 0.252 0.000 0.945 313 V CB 2.008 33.982 31.823 0.252 0.000 1.017 313 V HN 1.064 nan 8.190 nan 0.000 0.428 314 M N 5.859 125.541 119.600 0.137 0.000 2.378 314 M HA 0.895 5.377 4.480 0.003 0.000 0.289 314 M C -1.322 175.029 176.300 0.085 0.000 1.136 314 M CA -0.228 55.140 55.300 0.113 0.000 0.917 314 M CB 1.974 34.642 32.600 0.114 0.000 1.669 314 M HN 1.086 nan 8.290 nan 0.000 0.461 315 A N 2.637 125.503 122.820 0.077 0.000 2.572 315 A HA 0.983 5.305 4.320 0.003 0.000 0.295 315 A C -0.988 176.626 177.584 0.050 0.000 1.072 315 A CA -0.325 51.747 52.037 0.058 0.000 0.691 315 A CB 1.903 20.942 19.000 0.065 0.000 1.291 315 A HN 1.058 nan 8.150 nan 0.000 0.404 316 G N 0.371 109.190 108.800 0.032 0.000 2.660 316 G HA2 0.594 4.556 3.960 0.003 0.000 0.294 316 G HA3 0.594 4.556 3.960 0.003 0.000 0.294 316 G C -1.058 173.856 174.900 0.023 0.000 1.369 316 G CA -0.182 44.932 45.100 0.025 0.000 0.912 316 G HN 0.922 nan 8.290 nan 0.000 0.479 317 D N -0.618 119.795 120.400 0.021 0.000 2.433 317 D HA 0.238 4.880 4.640 0.003 0.000 0.255 317 D C -0.013 176.287 176.300 -0.001 0.000 1.226 317 D CA -0.589 53.419 54.000 0.015 0.000 1.015 317 D CB 1.494 42.299 40.800 0.008 0.000 1.091 317 D HN 0.234 nan 8.370 nan 0.000 0.527 318 R N -0.558 119.936 120.500 -0.009 0.000 2.437 318 R HA 0.136 4.478 4.340 0.003 0.000 0.257 318 R C 0.685 176.973 176.300 -0.021 0.000 0.927 318 R CA -0.387 55.703 56.100 -0.015 0.000 1.078 318 R CB -0.068 30.221 30.300 -0.018 0.000 1.161 318 R HN 0.489 nan 8.270 nan 0.000 0.529 319 R N 0.729 121.213 120.500 -0.027 0.000 2.459 319 R HA 0.309 4.651 4.340 0.003 0.000 0.281 319 R C -0.745 175.534 176.300 -0.034 0.000 1.050 319 R CA 0.075 56.154 56.100 -0.035 0.000 1.055 319 R CB 1.058 31.331 30.300 -0.046 0.000 1.045 319 R HN -0.122 nan 8.270 nan 0.000 0.495 320 S N 1.531 117.209 115.700 -0.037 0.000 2.557 320 S HA 0.457 4.929 4.470 0.003 0.000 0.291 320 S C -1.263 173.303 174.600 -0.058 0.000 1.116 320 S CA -0.585 57.592 58.200 -0.039 0.000 0.992 320 S CB 1.442 64.634 63.200 -0.012 0.000 1.028 320 S HN 0.737 nan 8.310 nan 0.000 0.484 321 T N 1.897 116.390 114.554 -0.102 0.000 2.907 321 T HA 0.629 4.981 4.350 0.003 0.000 0.292 321 T C -1.054 173.593 174.700 -0.087 0.000 1.043 321 T CA -0.825 61.212 62.100 -0.105 0.000 1.003 321 T CB 1.687 70.469 68.868 -0.142 0.000 1.084 321 T HN 0.529 nan 8.240 nan 0.000 0.483 322 Q N 1.089 120.872 119.800 -0.029 0.000 2.464 322 Q HA 0.508 4.850 4.340 0.003 0.000 0.256 322 Q C 0.717 176.735 176.000 0.031 0.000 1.020 322 Q CA -0.204 55.619 55.803 0.033 0.000 0.716 322 Q CB 1.179 29.938 28.738 0.035 0.000 1.230 322 Q HN 1.319 nan 8.270 nan 0.000 0.494 323 G N 2.931 111.768 108.800 0.062 0.000 2.536 323 G HA2 -0.353 3.610 3.960 0.003 0.000 0.280 323 G HA3 -0.353 3.610 3.960 0.003 0.000 0.280 323 G C 0.505 175.407 174.900 0.004 0.000 1.152 323 G CA 0.228 45.358 45.100 0.051 0.000 0.970 323 G HN 0.584 nan 8.290 nan 0.000 0.549 324 N N 0.695 119.396 118.700 0.001 0.000 2.373 324 N HA 0.178 4.920 4.740 0.003 0.000 0.181 324 N C 1.100 176.598 175.510 -0.019 0.000 1.082 324 N CA 0.393 53.436 53.050 -0.012 0.000 0.885 324 N CB -0.019 38.464 38.487 -0.007 0.000 0.977 324 N HN 0.529 nan 8.380 nan 0.000 0.462 325 M N 0.803 120.394 119.600 -0.014 0.000 2.235 325 M HA 0.246 4.728 4.480 0.003 0.000 0.351 325 M C 0.141 176.426 176.300 -0.025 0.000 1.178 325 M CA -0.069 55.222 55.300 -0.016 0.000 1.143 325 M CB 1.555 34.151 32.600 -0.007 0.000 1.530 325 M HN -0.190 nan 8.290 nan 0.000 0.461 326 I N 2.257 122.811 120.570 -0.027 0.000 2.363 326 I HA 0.008 4.180 4.170 0.003 0.000 0.292 326 I C 1.051 177.155 176.117 -0.022 0.000 1.075 326 I CA 0.017 61.298 61.300 -0.032 0.000 1.333 326 I CB 0.959 38.939 38.000 -0.034 0.000 1.415 326 I HN 0.866 nan 8.210 nan 0.000 0.502 327 S N 3.795 119.483 115.700 -0.020 0.000 2.470 327 S HA 0.215 4.687 4.470 0.003 0.000 0.222 327 S C 0.785 175.381 174.600 -0.007 0.000 1.024 327 S CA 0.015 58.210 58.200 -0.009 0.000 0.931 327 S CB 0.448 63.648 63.200 -0.001 0.000 0.791 327 S HN 0.660 nan 8.310 nan 0.000 0.513 328 G N 0.849 109.641 108.800 -0.012 0.000 2.667 328 G HA2 0.590 4.552 3.960 0.003 0.000 0.298 328 G HA3 0.590 4.552 3.960 0.003 0.000 0.298 328 G C -0.200 174.689 174.900 -0.018 0.000 1.377 328 G CA -1.123 43.972 45.100 -0.009 0.000 0.964 328 G HN 0.265 nan 8.290 nan 0.000 0.493 329 R N 0.037 120.526 120.500 -0.017 0.000 2.509 329 R HA 0.247 4.589 4.340 0.003 0.000 0.297 329 R C 0.055 176.340 176.300 -0.025 0.000 0.951 329 R CA 0.120 56.203 56.100 -0.028 0.000 1.103 329 R CB 0.694 30.972 30.300 -0.037 0.000 1.283 329 R HN 0.472 nan 8.270 nan 0.000 0.534 330 D N 0.386 120.780 120.400 -0.009 0.000 2.500 330 D HA 0.034 4.676 4.640 0.003 0.000 0.217 330 D C 0.272 176.578 176.300 0.010 0.000 1.159 330 D CA -0.264 53.736 54.000 0.001 0.000 0.828 330 D CB 0.202 41.008 40.800 0.010 0.000 1.039 330 D HN -0.106 nan 8.370 nan 0.000 0.512 331 V N 1.650 121.570 119.914 0.009 0.000 2.625 331 V HA -0.096 4.026 4.120 0.003 0.000 0.305 331 V C 0.842 176.936 176.094 -0.000 0.000 1.055 331 V CA 0.382 62.693 62.300 0.019 0.000 1.209 331 V CB -0.202 31.631 31.823 0.017 0.000 0.877 331 V HN 0.190 nan 8.190 nan 0.000 0.489 332 R N 4.370 124.868 120.500 -0.003 0.000 2.346 332 R HA 0.426 4.768 4.340 0.003 0.000 0.311 332 R C 0.430 176.632 176.300 -0.164 0.000 0.983 332 R CA -0.552 55.475 56.100 -0.121 0.000 0.880 332 R CB 0.754 30.944 30.300 -0.184 0.000 1.100 332 R HN 0.726 nan 8.270 nan 0.000 0.453 333 K N 2.254 122.530 120.400 -0.207 0.000 2.477 333 K HA 0.200 4.522 4.320 0.003 0.000 0.208 333 K C -0.745 175.761 176.600 -0.156 0.000 1.117 333 K CA -0.114 56.110 56.287 -0.104 0.000 1.039 333 K CB 1.653 34.141 32.500 -0.019 0.000 0.937 333 K HN 0.226 nan 8.250 nan 0.000 0.570 334 V N 1.958 121.669 119.914 -0.338 0.000 2.448 334 V HA 0.384 4.506 4.120 0.003 0.000 0.295 334 V C -1.277 174.557 176.094 -0.434 0.000 1.025 334 V CA -0.754 61.417 62.300 -0.215 0.000 0.859 334 V CB 0.801 32.570 31.823 -0.090 0.000 0.988 334 V HN 0.048 nan 8.190 nan 0.000 0.431 335 Y N 3.567 123.916 120.300 0.081 0.000 2.442 335 Y HA 0.566 5.117 4.550 0.002 0.000 0.344 335 Y C 0.166 176.119 175.900 0.089 0.000 0.976 335 Y CA -0.969 57.179 58.100 0.080 0.000 1.040 335 Y CB 1.866 40.377 38.460 0.085 0.000 1.228 335 Y HN 0.474 nan 8.280 nan 0.000 0.451 336 I N 2.828 123.550 120.570 0.253 0.000 2.533 336 I HA 0.042 4.214 4.170 0.003 0.000 0.284 336 I C 0.896 177.115 176.117 0.170 0.000 1.109 336 I CA 0.446 61.846 61.300 0.167 0.000 1.412 336 I CB 0.935 38.997 38.000 0.104 0.000 1.396 336 I HN 0.837 nan 8.210 nan 0.000 0.543 337 T N 0.007 114.663 114.554 0.170 0.000 3.023 337 T HA 0.186 4.538 4.350 0.003 0.000 0.253 337 T C -0.040 174.694 174.700 0.057 0.000 1.038 337 T CA -0.201 61.986 62.100 0.145 0.000 0.962 337 T CB -0.055 68.985 68.868 0.286 0.000 1.018 337 T HN 0.750 nan 8.240 nan 0.000 0.521 338 D N -0.671 119.766 120.400 0.060 0.000 2.769 338 D HA 0.079 4.721 4.640 0.003 0.000 0.309 338 D C -0.562 175.740 176.300 0.003 0.000 1.315 338 D CA -0.611 53.404 54.000 0.026 0.000 0.780 338 D CB 0.077 40.893 40.800 0.027 0.000 1.312 338 D HN -0.159 nan 8.370 nan 0.000 0.437 339 D N -1.013 119.360 120.400 -0.045 0.000 2.265 339 D HA -0.128 4.514 4.640 0.003 0.000 0.208 339 D C 0.260 176.245 176.300 -0.525 0.000 0.977 339 D CA 1.365 55.213 54.000 -0.253 0.000 0.871 339 D CB 0.273 40.907 40.800 -0.277 0.000 0.925 339 D HN 0.331 nan 8.370 nan 0.000 0.485 340 Y N -0.384 119.968 120.300 0.087 0.000 2.707 340 Y HA 0.138 4.690 4.550 0.004 0.000 0.249 340 Y C 0.548 176.555 175.900 0.178 0.000 1.166 340 Y CA -0.362 57.812 58.100 0.123 0.000 1.184 340 Y CB 0.888 39.431 38.460 0.139 0.000 1.240 340 Y HN -0.183 nan 8.280 nan 0.000 0.547 341 T N -1.923 112.773 114.554 0.237 0.000 2.868 341 T HA 0.923 5.275 4.350 0.003 0.000 0.306 341 T C -0.931 173.900 174.700 0.219 0.000 1.224 341 T CA -0.668 61.597 62.100 0.274 0.000 1.012 341 T CB 2.128 71.202 68.868 0.343 0.000 1.221 341 T HN 0.080 nan 8.240 nan 0.000 0.499 342 A N 1.251 124.210 122.820 0.232 0.000 2.539 342 A HA 0.946 5.268 4.320 0.003 0.000 0.296 342 A C -0.206 177.504 177.584 0.211 0.000 1.073 342 A CA -0.740 51.422 52.037 0.208 0.000 0.700 342 A CB 1.610 20.709 19.000 0.165 0.000 1.296 342 A HN 1.637 nan 8.150 nan 0.000 0.405 343 T N -1.074 113.603 114.554 0.205 0.000 2.893 343 T HA 0.767 5.119 4.350 0.003 0.000 0.293 343 T C -0.090 174.701 174.700 0.153 0.000 1.027 343 T CA -0.137 62.059 62.100 0.160 0.000 0.988 343 T CB 1.812 70.742 68.868 0.104 0.000 1.043 343 T HN 1.651 nan 8.240 nan 0.000 0.461 344 G N 1.687 110.559 108.800 0.120 0.000 2.544 344 G HA2 0.634 4.596 3.960 0.003 0.000 0.313 344 G HA3 0.634 4.596 3.960 0.003 0.000 0.313 344 G C -1.198 173.749 174.900 0.078 0.000 1.316 344 G CA -0.764 44.393 45.100 0.095 0.000 0.944 344 G HN 0.706 nan 8.290 nan 0.000 0.489 345 I N 1.727 122.337 120.570 0.066 0.000 2.406 345 I HA 0.518 4.690 4.170 0.003 0.000 0.290 345 I C 0.633 176.759 176.117 0.015 0.000 0.999 345 I CA -0.763 60.549 61.300 0.019 0.000 1.124 345 I CB 2.134 40.123 38.000 -0.018 0.000 1.289 345 I HN 0.581 nan 8.210 nan 0.000 0.441 346 A N 4.499 127.321 122.820 0.004 0.000 2.404 346 A HA 0.733 5.055 4.320 0.003 0.000 0.273 346 A C 0.865 178.457 177.584 0.013 0.000 1.144 346 A CA 0.828 52.875 52.037 0.016 0.000 0.806 346 A CB -0.426 18.588 19.000 0.023 0.000 1.080 346 A HN 1.193 nan 8.150 nan 0.000 0.509 347 G N 1.690 110.504 108.800 0.023 0.000 2.433 347 G HA2 -0.035 3.927 3.960 0.003 0.000 0.211 347 G HA3 -0.035 3.927 3.960 0.003 0.000 0.211 347 G C 0.179 175.099 174.900 0.033 0.000 1.214 347 G CA -0.127 44.993 45.100 0.034 0.000 1.271 347 G HN 1.379 nan 8.290 nan 0.000 0.503 348 T N 2.012 116.588 114.554 0.037 0.000 2.928 348 T HA 0.492 4.844 4.350 0.003 0.000 0.305 348 T C 1.689 176.424 174.700 0.058 0.000 1.035 348 T CA 0.948 63.075 62.100 0.044 0.000 1.145 348 T CB 1.532 70.422 68.868 0.037 0.000 0.963 348 T HN 1.638 nan 8.240 nan 0.000 0.545 349 A N 2.948 125.803 122.820 0.060 0.000 1.877 349 A HA 0.112 4.434 4.320 0.003 0.000 0.216 349 A C 2.543 180.189 177.584 0.102 0.000 1.186 349 A CA 1.492 53.578 52.037 0.082 0.000 0.620 349 A CB -1.187 17.852 19.000 0.065 0.000 0.822 349 A HN 0.991 nan 8.150 nan 0.000 0.443 350 A N -0.466 122.399 122.820 0.077 0.000 1.898 350 A HA 0.031 4.353 4.320 0.003 0.000 0.216 350 A C 2.207 179.841 177.584 0.083 0.000 1.181 350 A CA 1.796 53.877 52.037 0.073 0.000 0.620 350 A CB -0.951 18.083 19.000 0.056 0.000 0.819 350 A HN 0.477 nan 8.150 nan 0.000 0.442 351 V N -0.070 119.887 119.914 0.072 0.000 2.358 351 V HA -0.207 3.915 4.120 0.003 0.000 0.246 351 V C 2.977 179.129 176.094 0.097 0.000 1.047 351 V CA 1.810 64.148 62.300 0.064 0.000 1.035 351 V CB -1.489 30.333 31.823 -0.003 0.000 0.658 351 V HN 0.579 nan 8.190 nan 0.000 0.452 352 A N -0.229 122.663 122.820 0.121 0.000 1.902 352 A HA -0.165 4.157 4.320 0.003 0.000 0.217 352 A C 2.478 180.220 177.584 0.262 0.000 1.181 352 A CA 2.033 54.192 52.037 0.203 0.000 0.623 352 A CB -0.796 18.345 19.000 0.235 0.000 0.818 352 A HN 0.313 nan 8.150 nan 0.000 0.443 353 V N -0.001 120.034 119.914 0.201 0.000 2.343 353 V HA -0.223 3.899 4.120 0.003 0.000 0.247 353 V C 2.446 178.510 176.094 -0.051 0.000 1.051 353 V CA 2.595 64.856 62.300 -0.063 0.000 1.036 353 V CB -0.361 31.448 31.823 -0.023 0.000 0.654 353 V HN 0.717 nan 8.190 nan 0.000 0.451 354 E N -0.896 119.348 120.200 0.073 0.000 2.047 354 E HA -0.213 4.139 4.350 0.003 0.000 0.191 354 E C 2.108 178.813 176.600 0.176 0.000 0.987 354 E CA 1.586 58.052 56.400 0.110 0.000 0.799 354 E CB -0.197 29.595 29.700 0.153 0.000 0.752 354 E HN 0.618 nan 8.360 nan 0.000 0.449 355 F N 0.815 120.771 119.950 0.011 0.000 2.186 355 F HA -0.073 4.455 4.527 0.003 0.000 0.299 355 F C 2.365 178.192 175.800 0.044 0.000 1.090 355 F CA 1.134 59.145 58.000 0.019 0.000 1.307 355 F CB -0.644 38.352 39.000 -0.006 0.000 1.019 355 F HN 0.053 nan 8.300 nan 0.000 0.489 356 A N -0.340 122.600 122.820 0.200 0.000 1.902 356 A HA -0.210 4.112 4.320 0.003 0.000 0.217 356 A C 2.358 179.968 177.584 0.043 0.000 1.181 356 A CA 1.749 53.865 52.037 0.132 0.000 0.623 356 A CB -0.722 18.296 19.000 0.030 0.000 0.818 356 A HN 0.312 nan 8.150 nan 0.000 0.443 357 R N -1.131 119.342 120.500 -0.044 0.000 2.073 357 R HA -0.110 4.232 4.340 0.003 0.000 0.234 357 R C 2.089 178.364 176.300 -0.042 0.000 1.134 357 R CA 1.592 57.648 56.100 -0.073 0.000 0.952 357 R CB -0.386 29.865 30.300 -0.080 0.000 0.850 357 R HN 0.454 nan 8.270 nan 0.000 0.433 358 L N -0.189 121.025 121.223 -0.015 0.000 2.017 358 L HA -0.184 4.158 4.340 0.003 0.000 0.208 358 L C 1.993 178.866 176.870 0.005 0.000 1.073 358 L CA 1.740 56.574 54.840 -0.009 0.000 0.745 358 L CB -0.776 41.233 42.059 -0.085 0.000 0.894 358 L HN 0.201 nan 8.230 nan 0.000 0.432 359 Y N 0.117 120.340 120.300 -0.130 0.000 2.181 359 Y HA -0.161 4.391 4.550 0.003 0.000 0.288 359 Y C 2.352 178.212 175.900 -0.065 0.000 1.146 359 Y CA 1.527 59.564 58.100 -0.106 0.000 1.164 359 Y CB -0.608 37.800 38.460 -0.087 0.000 0.982 359 Y HN 0.247 nan 8.280 nan 0.000 0.515 360 A N -0.986 121.799 122.820 -0.058 0.000 1.930 360 A HA -0.098 4.224 4.320 0.003 0.000 0.217 360 A C 2.360 179.831 177.584 -0.187 0.000 1.175 360 A CA 1.734 53.682 52.037 -0.148 0.000 0.627 360 A CB -1.201 17.766 19.000 -0.056 0.000 0.815 360 A HN 0.314 nan 8.150 nan 0.000 0.443 361 V N 0.029 119.827 119.914 -0.193 0.000 2.358 361 V HA -0.246 3.876 4.120 0.003 0.000 0.246 361 V C 2.557 178.492 176.094 -0.265 0.000 1.047 361 V CA 2.367 64.485 62.300 -0.302 0.000 1.035 361 V CB -0.618 30.903 31.823 -0.505 0.000 0.658 361 V HN 0.812 nan 8.190 nan 0.000 0.452 362 E N -0.040 120.065 120.200 -0.159 0.000 2.118 362 E HA -0.250 4.103 4.350 0.003 0.000 0.195 362 E C 1.972 178.534 176.600 -0.063 0.000 0.992 362 E CA 1.485 57.863 56.400 -0.036 0.000 0.804 362 E CB -0.188 29.507 29.700 -0.008 0.000 0.741 362 E HN 0.365 nan 8.360 nan 0.000 0.458 363 L N 1.085 122.172 121.223 -0.227 0.000 2.005 363 L HA -0.070 4.272 4.340 0.003 0.000 0.207 363 L C 2.398 179.243 176.870 -0.042 0.000 1.072 363 L CA 2.153 56.871 54.840 -0.203 0.000 0.744 363 L CB -0.882 40.960 42.059 -0.363 0.000 0.895 363 L HN 0.272 nan 8.230 nan 0.000 0.433 364 E N -1.820 118.343 120.200 -0.061 0.000 2.268 364 E HA -0.282 4.071 4.350 0.003 0.000 0.195 364 E C 2.108 178.723 176.600 0.026 0.000 0.995 364 E CA 0.893 57.280 56.400 -0.022 0.000 0.836 364 E CB 0.045 29.709 29.700 -0.060 0.000 0.763 364 E HN 0.600 nan 8.360 nan 0.000 0.491 365 H N -1.058 117.965 119.070 -0.079 0.000 2.326 365 H HA -0.170 4.388 4.556 0.003 0.000 0.301 365 H C 1.796 177.131 175.328 0.011 0.000 1.081 365 H CA 2.038 58.051 56.048 -0.058 0.000 1.334 365 H CB -0.278 29.458 29.762 -0.043 0.000 1.385 365 H HN 0.264 nan 8.280 nan 0.000 0.504 366 Y N 1.088 121.426 120.300 0.063 0.000 2.224 366 Y HA -0.181 4.371 4.550 0.003 0.000 0.289 366 Y C 2.598 178.466 175.900 -0.053 0.000 1.146 366 Y CA 1.944 60.042 58.100 -0.003 0.000 1.182 366 Y CB -0.088 38.380 38.460 0.013 0.000 0.983 366 Y HN 0.415 nan 8.280 nan 0.000 0.524 367 E N 0.152 120.441 120.200 0.148 0.000 2.110 367 E HA -0.220 4.132 4.350 0.003 0.000 0.193 367 E C 1.967 178.531 176.600 -0.060 0.000 0.988 367 E CA 1.352 57.793 56.400 0.068 0.000 0.804 367 E CB -0.022 29.722 29.700 0.072 0.000 0.745 367 E HN 0.486 nan 8.360 nan 0.000 0.458 368 K N 0.053 120.392 120.400 -0.102 0.000 2.103 368 K HA -0.056 4.266 4.320 0.003 0.000 0.204 368 K C 2.241 178.718 176.600 -0.206 0.000 1.052 368 K CA 0.826 57.030 56.287 -0.139 0.000 0.945 368 K CB 0.019 32.432 32.500 -0.144 0.000 0.722 368 K HN 0.201 nan 8.250 nan 0.000 0.443 369 L N 0.853 121.894 121.223 -0.303 0.000 2.109 369 L HA -0.117 4.225 4.340 0.003 0.000 0.207 369 L C 1.670 178.359 176.870 -0.303 0.000 1.086 369 L CA 0.976 55.620 54.840 -0.328 0.000 0.760 369 L CB -0.050 41.765 42.059 -0.407 0.000 0.910 369 L HN 0.116 nan 8.230 nan 0.000 0.437 370 E N -0.393 119.580 120.200 -0.378 0.000 2.498 370 E HA 0.128 4.480 4.350 0.003 0.000 0.203 370 E C 1.474 177.973 176.600 -0.169 0.000 1.013 370 E CA 0.677 56.877 56.400 -0.333 0.000 0.927 370 E CB 0.770 30.116 29.700 -0.591 0.000 1.012 370 E HN 0.398 nan 8.360 nan 0.000 0.482 371 G N 1.351 110.075 108.800 -0.126 0.000 2.196 371 G HA2 -0.288 3.674 3.960 0.003 0.000 0.268 371 G HA3 -0.288 3.674 3.960 0.003 0.000 0.268 371 G C 0.241 175.138 174.900 -0.006 0.000 0.975 371 G CA 0.836 45.902 45.100 -0.057 0.000 0.648 371 G HN 0.306 nan 8.290 nan 0.000 0.538 372 V N 1.205 121.133 119.914 0.025 0.000 2.932 372 V HA 0.736 4.858 4.120 0.003 0.000 0.307 372 V C -2.246 173.961 176.094 0.188 0.000 1.147 372 V CA -1.519 60.839 62.300 0.097 0.000 0.951 372 V CB 2.695 34.578 31.823 0.099 0.000 1.031 372 V HN 0.092 nan 8.190 nan 0.000 0.426 373 P HA 0.187 nan 4.420 nan 0.000 0.272 373 P C -0.659 176.725 177.300 0.141 0.000 1.223 373 P CA -0.352 62.846 63.100 0.163 0.000 0.784 373 P CB 0.791 32.562 31.700 0.118 0.000 0.923 374 L N 2.393 123.615 121.223 -0.001 0.000 2.461 374 L HA 0.119 4.461 4.340 0.003 0.000 0.272 374 L C 1.422 178.257 176.870 -0.058 0.000 1.197 374 L CA 0.601 55.327 54.840 -0.189 0.000 0.836 374 L CB -0.373 41.461 42.059 -0.376 0.000 1.105 374 L HN 0.563 nan 8.230 nan 0.000 0.477 375 T N -0.128 114.402 114.554 -0.040 0.000 2.802 375 T HA 0.037 4.389 4.350 0.003 0.000 0.305 375 T C 1.220 175.908 174.700 -0.021 0.000 1.053 375 T CA -0.155 61.967 62.100 0.036 0.000 1.058 375 T CB 0.175 69.076 68.868 0.056 0.000 0.988 375 T HN 0.397 nan 8.240 nan 0.000 0.539 376 F N 1.797 121.707 119.950 -0.067 0.000 2.095 376 F HA -0.012 4.517 4.527 0.003 0.000 0.298 376 F C 2.660 178.405 175.800 -0.092 0.000 1.104 376 F CA 1.884 59.842 58.000 -0.070 0.000 1.232 376 F CB -1.119 37.834 39.000 -0.077 0.000 0.987 376 F HN 0.769 nan 8.300 nan 0.000 0.475 377 A N 0.073 122.824 122.820 -0.115 0.000 1.948 377 A HA -0.135 4.187 4.320 0.003 0.000 0.220 377 A C 2.487 179.879 177.584 -0.320 0.000 1.177 377 A CA 1.846 53.738 52.037 -0.241 0.000 0.636 377 A CB -1.810 17.124 19.000 -0.109 0.000 0.815 377 A HN 0.526 nan 8.150 nan 0.000 0.449 378 G N -0.524 108.131 108.800 -0.241 0.000 2.408 378 G HA2 -0.176 3.786 3.960 0.003 0.000 0.217 378 G HA3 -0.176 3.786 3.960 0.003 0.000 0.217 378 G C 1.641 176.375 174.900 -0.277 0.000 1.150 378 G CA 0.934 45.887 45.100 -0.245 0.000 0.776 378 G HN 0.592 nan 8.290 nan 0.000 0.542 379 K N -0.076 120.135 120.400 -0.316 0.000 2.097 379 K HA 0.059 4.381 4.320 0.003 0.000 0.206 379 K C 2.364 178.838 176.600 -0.209 0.000 1.049 379 K CA 0.732 56.873 56.287 -0.244 0.000 0.933 379 K CB -0.194 32.145 32.500 -0.268 0.000 0.717 379 K HN 0.315 nan 8.250 nan 0.000 0.442 380 I N 1.615 121.928 120.570 -0.429 0.000 2.142 380 I HA -0.297 3.875 4.170 0.003 0.000 0.240 380 I C 2.353 178.306 176.117 -0.274 0.000 1.078 380 I CA 1.003 62.090 61.300 -0.355 0.000 1.343 380 I CB -0.327 37.288 38.000 -0.642 0.000 1.046 380 I HN 0.249 nan 8.210 nan 0.000 0.405 381 N N 0.699 119.179 118.700 -0.367 0.000 2.205 381 N HA -0.226 4.516 4.740 0.003 0.000 0.186 381 N C 1.980 177.428 175.510 -0.104 0.000 1.015 381 N CA 1.320 54.221 53.050 -0.248 0.000 0.862 381 N CB -0.025 38.334 38.487 -0.214 0.000 0.986 381 N HN 0.206 nan 8.380 nan 0.000 0.429 382 R N 0.547 120.992 120.500 -0.091 0.000 2.075 382 R HA 0.024 4.366 4.340 0.003 0.000 0.226 382 R C 2.130 178.426 176.300 -0.007 0.000 1.114 382 R CA 0.546 56.630 56.100 -0.027 0.000 0.972 382 R CB -0.681 29.607 30.300 -0.019 0.000 0.869 382 R HN 0.122 nan 8.270 nan 0.000 0.437 383 L N 0.342 121.546 121.223 -0.032 0.000 2.083 383 L HA 0.031 4.373 4.340 0.003 0.000 0.209 383 L C 1.975 178.641 176.870 -0.339 0.000 1.083 383 L CA 2.116 56.780 54.840 -0.294 0.000 0.752 383 L CB -0.852 40.826 42.059 -0.635 0.000 0.899 383 L HN 0.259 nan 8.230 nan 0.000 0.433 384 A N -0.475 122.272 122.820 -0.121 0.000 1.933 384 A HA -0.172 4.150 4.320 0.003 0.000 0.218 384 A C 2.261 179.889 177.584 0.074 0.000 1.175 384 A CA 2.035 54.144 52.037 0.119 0.000 0.628 384 A CB -0.772 18.457 19.000 0.383 0.000 0.814 384 A HN 0.495 nan 8.150 nan 0.000 0.444 385 I N -0.765 119.824 120.570 0.031 0.000 2.252 385 I HA -0.276 3.896 4.170 0.003 0.000 0.245 385 I C 2.722 178.844 176.117 0.008 0.000 1.102 385 I CA 1.344 62.663 61.300 0.031 0.000 1.385 385 I CB -0.259 37.752 38.000 0.018 0.000 1.064 385 I HN 0.327 nan 8.210 nan 0.000 0.414 386 M N -0.414 119.164 119.600 -0.037 0.000 2.080 386 M HA -0.211 4.271 4.480 0.003 0.000 0.260 386 M C 2.421 178.753 176.300 0.053 0.000 1.068 386 M CA 1.623 56.887 55.300 -0.059 0.000 1.109 386 M CB -0.507 31.972 32.600 -0.203 0.000 1.342 386 M HN 0.095 nan 8.290 nan 0.000 0.405 387 V N 0.179 120.123 119.914 0.051 0.000 2.255 387 V HA -0.305 3.817 4.120 0.003 0.000 0.247 387 V C 2.427 178.580 176.094 0.099 0.000 1.051 387 V CA 2.119 64.483 62.300 0.106 0.000 1.018 387 V CB -0.771 31.059 31.823 0.012 0.000 0.641 387 V HN 0.466 nan 8.190 nan 0.000 0.445 388 R N 0.278 120.832 120.500 0.090 0.000 2.105 388 R HA -0.138 4.204 4.340 0.003 0.000 0.239 388 R C 2.020 178.359 176.300 0.065 0.000 1.135 388 R CA 1.575 57.726 56.100 0.085 0.000 0.967 388 R CB -0.664 29.692 30.300 0.093 0.000 0.861 388 R HN 0.567 nan 8.270 nan 0.000 0.442 389 G N -0.587 108.248 108.800 0.058 0.000 2.990 389 G HA2 -0.177 3.785 3.960 0.003 0.000 0.206 389 G HA3 -0.177 3.785 3.960 0.003 0.000 0.206 389 G C 0.641 175.575 174.900 0.057 0.000 1.169 389 G CA 0.177 45.304 45.100 0.045 0.000 0.819 389 G HN 0.355 nan 8.290 nan 0.000 0.517 390 N N -0.623 118.122 118.700 0.075 0.000 2.170 390 N HA 0.089 4.831 4.740 0.003 0.000 0.222 390 N C 1.652 177.189 175.510 0.046 0.000 1.218 390 N CA -0.381 52.716 53.050 0.078 0.000 0.889 390 N CB 0.147 38.714 38.487 0.134 0.000 1.083 390 N HN 0.081 nan 8.380 nan 0.000 0.520 391 L N 0.869 122.117 121.223 0.042 0.000 2.013 391 L HA 0.020 4.363 4.340 0.003 0.000 0.212 391 L C 2.014 178.895 176.870 0.018 0.000 1.073 391 L CA 2.219 57.077 54.840 0.030 0.000 0.753 391 L CB -1.051 41.028 42.059 0.032 0.000 0.890 391 L HN 0.201 nan 8.230 nan 0.000 0.432 392 A N -0.554 122.276 122.820 0.018 0.000 1.877 392 A HA -0.122 4.200 4.320 0.003 0.000 0.216 392 A C 2.449 180.036 177.584 0.007 0.000 1.186 392 A CA 2.059 54.102 52.037 0.010 0.000 0.620 392 A CB -1.299 17.707 19.000 0.010 0.000 0.822 392 A HN 0.593 nan 8.150 nan 0.000 0.443 393 A N -0.355 122.472 122.820 0.011 0.000 1.972 393 A HA 0.166 4.488 4.320 0.003 0.000 0.219 393 A C 2.411 179.993 177.584 -0.004 0.000 1.169 393 A CA 1.995 54.036 52.037 0.006 0.000 0.635 393 A CB -0.837 18.174 19.000 0.017 0.000 0.810 393 A HN 1.074 nan 8.150 nan 0.000 0.446 394 A N -1.023 121.795 122.820 -0.003 0.000 2.014 394 A HA -0.016 4.306 4.320 0.003 0.000 0.218 394 A C 2.047 179.621 177.584 -0.017 0.000 1.163 394 A CA 1.541 53.570 52.037 -0.014 0.000 0.652 394 A CB -0.402 18.593 19.000 -0.008 0.000 0.808 394 A HN 0.423 nan 8.150 nan 0.000 0.449 395 M N -0.424 119.170 119.600 -0.010 0.000 2.374 395 M HA -0.076 4.406 4.480 0.003 0.000 0.264 395 M C 1.279 177.569 176.300 -0.017 0.000 1.067 395 M CA 1.111 56.404 55.300 -0.012 0.000 1.103 395 M CB -0.906 31.691 32.600 -0.006 0.000 1.402 395 M HN 0.515 nan 8.290 nan 0.000 0.444 396 Q N -0.760 119.030 119.800 -0.018 0.000 2.220 396 Q HA 0.292 4.634 4.340 0.003 0.000 0.205 396 Q C 1.076 177.057 176.000 -0.033 0.000 0.865 396 Q CA 0.326 56.117 55.803 -0.021 0.000 0.960 396 Q CB 0.620 29.350 28.738 -0.014 0.000 1.097 396 Q HN 0.675 nan 8.270 nan 0.000 0.493 397 G N 0.939 109.713 108.800 -0.043 0.000 2.234 397 G HA2 -0.267 3.696 3.960 0.003 0.000 0.235 397 G HA3 -0.267 3.696 3.960 0.003 0.000 0.235 397 G C 0.348 175.210 174.900 -0.063 0.000 0.997 397 G CA -0.407 44.654 45.100 -0.065 0.000 0.623 397 G HN 0.335 nan 8.290 nan 0.000 0.514 398 L N 1.584 122.782 121.223 -0.043 0.000 2.672 398 L HA 0.444 4.786 4.340 0.003 0.000 0.238 398 L C 0.650 177.488 176.870 -0.053 0.000 1.392 398 L CA -0.524 54.293 54.840 -0.039 0.000 1.238 398 L CB 0.065 42.114 42.059 -0.017 0.000 1.548 398 L HN 0.288 nan 8.230 nan 0.000 0.423 399 L N 1.780 122.964 121.223 -0.064 0.000 2.319 399 L HA 0.529 4.871 4.340 0.003 0.000 0.280 399 L C 0.237 177.039 176.870 -0.114 0.000 1.099 399 L CA 0.086 54.883 54.840 -0.072 0.000 0.828 399 L CB 1.059 43.086 42.059 -0.053 0.000 1.150 399 L HN 0.253 nan 8.230 nan 0.000 0.442 400 A N 6.001 128.720 122.820 -0.169 0.000 2.310 400 A HA 0.631 4.953 4.320 0.003 0.000 0.304 400 A C -1.266 176.209 177.584 -0.182 0.000 1.231 400 A CA -0.443 51.421 52.037 -0.289 0.000 0.799 400 A CB 0.596 19.172 19.000 -0.707 0.000 1.162 400 A HN 0.606 nan 8.150 nan 0.000 0.486 401 L N 5.774 126.936 121.223 -0.101 0.000 2.313 401 L HA 0.469 4.811 4.340 0.003 0.000 0.273 401 L C -2.166 174.713 176.870 0.014 0.000 1.028 401 L CA -1.554 53.277 54.840 -0.014 0.000 0.871 401 L CB 1.651 43.721 42.059 0.019 0.000 1.242 401 L HN 0.486 nan 8.230 nan 0.000 0.434 402 P HA 0.278 nan 4.420 nan 0.000 0.284 402 P C -1.356 176.082 177.300 0.229 0.000 1.258 402 P CA -0.686 62.456 63.100 0.070 0.000 0.824 402 P CB 2.233 33.898 31.700 -0.058 0.000 1.038 403 L N 2.833 124.166 121.223 0.182 0.000 2.356 403 L HA 0.509 4.851 4.340 0.003 0.000 0.277 403 L C -1.096 175.902 176.870 0.214 0.000 0.996 403 L CA -0.910 54.057 54.840 0.210 0.000 0.822 403 L CB 1.366 43.508 42.059 0.139 0.000 1.256 403 L HN 0.219 nan 8.230 nan 0.000 0.413 404 L N 4.964 126.355 121.223 0.279 0.000 2.322 404 L HA 0.931 5.273 4.340 0.003 0.000 0.281 404 L C -0.719 176.307 176.870 0.261 0.000 1.014 404 L CA -0.111 54.888 54.840 0.264 0.000 0.815 404 L CB 1.604 43.860 42.059 0.328 0.000 1.247 404 L HN 0.748 nan 8.230 nan 0.000 0.421 405 A N 3.308 126.277 122.820 0.247 0.000 2.356 405 A HA 0.933 5.255 4.320 0.003 0.000 0.310 405 A C -0.344 177.397 177.584 0.263 0.000 1.075 405 A CA 0.150 52.318 52.037 0.219 0.000 0.746 405 A CB 1.235 20.337 19.000 0.170 0.000 1.221 405 A HN 0.983 nan 8.150 nan 0.000 0.443 406 G N -0.336 108.593 108.800 0.215 0.000 2.684 406 G HA2 0.529 4.491 3.960 0.003 0.000 0.290 406 G HA3 0.529 4.491 3.960 0.003 0.000 0.290 406 G C -2.045 172.863 174.900 0.013 0.000 1.425 406 G CA -0.457 44.779 45.100 0.227 0.000 0.822 406 G HN 0.867 nan 8.290 nan 0.000 0.482 407 Y N 1.018 121.305 120.300 -0.021 0.000 2.328 407 Y HA 0.496 5.048 4.550 0.003 0.000 0.333 407 Y C -0.716 175.047 175.900 -0.229 0.000 0.958 407 Y CA -0.915 57.121 58.100 -0.106 0.000 1.167 407 Y CB 1.958 40.470 38.460 0.085 0.000 1.151 407 Y HN 0.449 nan 8.280 nan 0.000 0.470 408 D N 6.924 126.921 120.400 -0.671 0.000 2.422 408 D HA 0.059 4.701 4.640 0.003 0.000 0.227 408 D C 1.366 177.377 176.300 -0.481 0.000 1.190 408 D CA -0.147 53.543 54.000 -0.516 0.000 0.905 408 D CB 0.255 40.737 40.800 -0.530 0.000 1.034 408 D HN 0.713 nan 8.370 nan 0.000 0.507 409 I N 0.805 121.141 120.570 -0.389 0.000 2.530 409 I HA -0.188 3.984 4.170 0.003 0.000 0.257 409 I C 0.645 176.702 176.117 -0.100 0.000 1.179 409 I CA 1.178 62.328 61.300 -0.251 0.000 1.440 409 I CB -0.493 37.246 38.000 -0.436 0.000 1.087 409 I HN 0.352 nan 8.210 nan 0.000 0.440 410 H N 1.432 120.435 119.070 -0.112 0.000 2.519 410 H HA 0.545 5.103 4.556 0.004 0.000 0.289 410 H C 0.950 176.227 175.328 -0.085 0.000 1.040 410 H CA -0.341 55.664 56.048 -0.071 0.000 1.165 410 H CB 0.176 29.916 29.762 -0.037 0.000 1.462 410 H HN 0.432 nan 8.280 nan 0.000 0.555 411 A N 1.091 123.878 122.820 -0.055 0.000 2.388 411 A HA 0.141 4.463 4.320 0.003 0.000 0.257 411 A C 1.574 179.127 177.584 -0.052 0.000 1.095 411 A CA -0.022 51.960 52.037 -0.092 0.000 0.791 411 A CB 0.438 19.307 19.000 -0.218 0.000 1.029 411 A HN 0.494 nan 8.150 nan 0.000 0.489 412 S N 1.631 117.309 115.700 -0.036 0.000 2.378 412 S HA -0.201 4.271 4.470 0.003 0.000 0.221 412 S C 0.667 175.250 174.600 -0.027 0.000 1.037 412 S CA 1.615 59.802 58.200 -0.022 0.000 1.069 412 S CB -0.598 62.592 63.200 -0.018 0.000 1.006 412 S HN 0.876 nan 8.310 nan 0.000 0.423 413 D N 3.299 123.674 120.400 -0.042 0.000 2.359 413 D HA 0.347 4.989 4.640 0.003 0.000 0.230 413 D C -1.579 174.682 176.300 -0.065 0.000 1.118 413 D CA -2.623 51.355 54.000 -0.037 0.000 0.844 413 D CB 1.519 42.302 40.800 -0.028 0.000 1.059 413 D HN 0.042 nan 8.370 nan 0.000 0.493 414 P HA -0.159 nan 4.420 nan 0.000 0.228 414 P C 0.939 178.247 177.300 0.014 0.000 1.151 414 P CA 0.700 63.796 63.100 -0.008 0.000 0.770 414 P CB 0.482 32.247 31.700 0.108 0.000 0.786 415 Q N 0.459 120.260 119.800 0.001 0.000 2.123 415 Q HA -0.017 4.325 4.340 0.003 0.000 0.199 415 Q C 1.547 177.526 176.000 -0.034 0.000 0.966 415 Q CA 1.464 57.275 55.803 0.013 0.000 0.845 415 Q CB -0.363 28.386 28.738 0.017 0.000 0.907 415 Q HN 0.374 nan 8.270 nan 0.000 0.439 416 S N -1.192 114.463 115.700 -0.075 0.000 2.484 416 S HA 0.547 5.019 4.470 0.003 0.000 0.242 416 S C 0.849 175.327 174.600 -0.204 0.000 1.158 416 S CA 0.066 58.203 58.200 -0.105 0.000 1.162 416 S CB 0.808 63.968 63.200 -0.067 0.000 0.850 416 S HN 0.210 nan 8.310 nan 0.000 0.477 417 A N 0.908 123.532 122.820 -0.328 0.000 2.238 417 A HA 0.594 4.916 4.320 0.003 0.000 0.210 417 A C 1.295 178.468 177.584 -0.686 0.000 1.179 417 A CA 0.154 51.825 52.037 -0.610 0.000 0.827 417 A CB -0.565 17.822 19.000 -1.021 0.000 0.856 417 A HN 0.695 nan 8.150 nan 0.000 0.488 418 G N 0.159 108.712 108.800 -0.411 0.000 2.491 418 G HA2 0.469 4.431 3.960 0.003 0.000 0.242 418 G HA3 0.469 4.431 3.960 0.003 0.000 0.242 418 G C -0.158 174.577 174.900 -0.274 0.000 1.266 418 G CA -0.387 44.551 45.100 -0.271 0.000 0.844 418 G HN 0.284 nan 8.290 nan 0.000 0.571 419 R N 0.898 121.244 120.500 -0.257 0.000 2.673 419 R HA 0.445 4.787 4.340 0.003 0.000 0.281 419 R C -1.153 175.136 176.300 -0.018 0.000 0.991 419 R CA -0.714 55.251 56.100 -0.225 0.000 0.896 419 R CB 2.354 32.297 30.300 -0.596 0.000 1.201 419 R HN 0.459 nan 8.270 nan 0.000 0.457 420 I N 2.224 122.818 120.570 0.040 0.000 2.478 420 I HA 0.406 4.578 4.170 0.003 0.000 0.287 420 I C -0.642 175.537 176.117 0.102 0.000 1.042 420 I CA -1.037 60.316 61.300 0.088 0.000 1.067 420 I CB 2.381 40.407 38.000 0.044 0.000 1.233 420 I HN 0.112 nan 8.210 nan 0.000 0.431 421 V N 4.585 124.583 119.914 0.141 0.000 2.638 421 V HA 0.522 4.644 4.120 0.003 0.000 0.306 421 V C -0.185 175.889 176.094 -0.033 0.000 1.052 421 V CA -0.535 61.800 62.300 0.057 0.000 0.885 421 V CB 2.107 33.996 31.823 0.110 0.000 0.999 421 V HN 0.847 nan 8.190 nan 0.000 0.424 422 S N 3.488 119.074 115.700 -0.190 0.000 2.568 422 S HA 0.884 5.356 4.470 0.003 0.000 0.302 422 S C -1.124 173.220 174.600 -0.428 0.000 1.082 422 S CA -0.645 57.475 58.200 -0.134 0.000 1.009 422 S CB 1.774 64.943 63.200 -0.052 0.000 1.069 422 S HN 0.339 nan 8.310 nan 0.000 0.500 423 F N 1.204 121.199 119.950 0.075 0.000 2.520 423 F HA 0.446 4.975 4.527 0.004 0.000 0.322 423 F C 0.200 176.023 175.800 0.038 0.000 1.103 423 F CA -0.773 57.276 58.000 0.082 0.000 0.926 423 F CB 1.690 40.741 39.000 0.086 0.000 1.154 423 F HN 0.744 nan 8.300 nan 0.000 0.453 424 D N 1.258 121.746 120.400 0.146 0.000 2.388 424 D HA 0.418 5.060 4.640 0.003 0.000 0.254 424 D C 0.921 177.290 176.300 0.115 0.000 1.111 424 D CA -0.580 53.471 54.000 0.085 0.000 0.993 424 D CB 1.008 41.821 40.800 0.021 0.000 1.118 424 D HN 0.540 nan 8.370 nan 0.000 0.502 425 A N 0.266 123.126 122.820 0.067 0.000 2.131 425 A HA 0.074 4.396 4.320 0.003 0.000 0.220 425 A C 1.917 179.541 177.584 0.066 0.000 1.158 425 A CA 1.692 53.763 52.037 0.057 0.000 0.665 425 A CB -1.034 17.982 19.000 0.027 0.000 0.795 425 A HN 0.699 nan 8.150 nan 0.000 0.460 426 A N -2.246 120.616 122.820 0.070 0.000 2.275 426 A HA 0.453 4.775 4.320 0.003 0.000 0.212 426 A C 1.694 179.344 177.584 0.111 0.000 1.201 426 A CA 1.039 53.117 52.037 0.069 0.000 0.843 426 A CB -0.650 18.376 19.000 0.043 0.000 0.873 426 A HN 1.768 nan 8.150 nan 0.000 0.492 427 G N -1.449 107.454 108.800 0.171 0.000 2.194 427 G HA2 -0.068 3.894 3.960 0.003 0.000 0.236 427 G HA3 -0.068 3.894 3.960 0.003 0.000 0.236 427 G C 0.804 175.906 174.900 0.337 0.000 0.987 427 G CA 0.116 45.381 45.100 0.275 0.000 0.635 427 G HN 1.478 nan 8.290 nan 0.000 0.520 428 G N 0.852 109.748 108.800 0.161 0.000 2.353 428 G HA2 0.415 4.378 3.960 0.003 0.000 0.239 428 G HA3 0.415 4.378 3.960 0.003 0.000 0.239 428 G C 0.565 175.448 174.900 -0.028 0.000 1.295 428 G CA 0.551 45.651 45.100 0.001 0.000 0.884 428 G HN 1.026 nan 8.290 nan 0.000 0.537 429 W N 1.978 123.197 121.300 -0.134 0.000 2.689 429 W HA 0.656 5.318 4.660 0.003 0.000 0.340 429 W C -0.950 175.387 176.519 -0.305 0.000 1.060 429 W CA -1.829 55.247 57.345 -0.450 0.000 1.218 429 W CB 1.244 30.362 29.460 -0.570 0.000 1.410 429 W HN 0.459 nan 8.180 nan 0.000 0.528 430 N N 1.482 120.023 118.700 -0.265 0.000 2.260 430 N HA 0.445 5.187 4.740 0.003 0.000 0.293 430 N C -1.734 173.761 175.510 -0.026 0.000 1.058 430 N CA -0.589 52.328 53.050 -0.222 0.000 0.824 430 N CB 2.033 40.385 38.487 -0.225 0.000 1.551 430 N HN 0.463 nan 8.380 nan 0.000 0.475 431 I N 2.096 122.708 120.570 0.071 0.000 2.352 431 I HA 0.146 4.318 4.170 0.003 0.000 0.290 431 I C 0.200 176.318 176.117 0.001 0.000 1.036 431 I CA -0.529 60.837 61.300 0.110 0.000 1.336 431 I CB 0.807 38.920 38.000 0.187 0.000 1.407 431 I HN 0.414 nan 8.210 nan 0.000 0.497 432 E N 6.510 126.696 120.200 -0.023 0.000 2.328 432 E HA -0.005 4.347 4.350 0.003 0.000 0.265 432 E C 0.701 177.242 176.600 -0.098 0.000 1.057 432 E CA 0.152 56.502 56.400 -0.084 0.000 0.916 432 E CB 0.603 30.240 29.700 -0.105 0.000 0.993 432 E HN 0.386 nan 8.360 nan 0.000 0.446 433 E N 2.898 123.026 120.200 -0.120 0.000 2.122 433 E HA -0.088 4.264 4.350 0.003 0.000 0.190 433 E C 0.980 177.494 176.600 -0.144 0.000 0.977 433 E CA 0.530 56.867 56.400 -0.106 0.000 0.820 433 E CB 0.168 29.816 29.700 -0.086 0.000 0.770 433 E HN 0.540 nan 8.360 nan 0.000 0.462 434 E N 0.145 120.187 120.200 -0.263 0.000 2.409 434 E HA -0.055 4.297 4.350 0.003 0.000 0.198 434 E C 1.098 177.464 176.600 -0.391 0.000 1.024 434 E CA 0.740 56.920 56.400 -0.367 0.000 0.861 434 E CB 0.074 29.379 29.700 -0.659 0.000 0.788 434 E HN 0.373 nan 8.360 nan 0.000 0.521 435 G N 0.785 109.401 108.800 -0.306 0.000 2.213 435 G HA2 -0.264 3.698 3.960 0.003 0.000 0.226 435 G HA3 -0.264 3.698 3.960 0.003 0.000 0.226 435 G C 0.004 174.760 174.900 -0.240 0.000 0.992 435 G CA 0.370 45.366 45.100 -0.174 0.000 0.632 435 G HN 0.363 nan 8.290 nan 0.000 0.511 436 Y N -1.863 118.252 120.300 -0.308 0.000 2.670 436 Y HA 0.882 5.434 4.550 0.003 0.000 0.334 436 Y C -0.601 175.228 175.900 -0.117 0.000 1.185 436 Y CA -1.131 56.840 58.100 -0.215 0.000 1.053 436 Y CB 1.094 39.370 38.460 -0.307 0.000 1.298 436 Y HN 0.494 nan 8.280 nan 0.000 0.459 437 Q N 1.267 121.111 119.800 0.073 0.000 2.702 437 Q HA 0.843 5.185 4.340 0.003 0.000 0.289 437 Q C -2.129 173.930 176.000 0.098 0.000 0.923 437 Q CA -0.083 55.738 55.803 0.029 0.000 0.787 437 Q CB 2.288 31.010 28.738 -0.027 0.000 1.476 437 Q HN 1.443 nan 8.270 nan 0.000 0.402 438 A N 0.531 123.394 122.820 0.073 0.000 2.606 438 A HA 0.893 5.215 4.320 0.003 0.000 0.293 438 A C -1.387 176.227 177.584 0.050 0.000 1.082 438 A CA -0.007 52.074 52.037 0.074 0.000 0.685 438 A CB 1.307 20.357 19.000 0.083 0.000 1.284 438 A HN 1.445 nan 8.150 nan 0.000 0.408 439 V N -1.863 118.082 119.914 0.052 0.000 3.114 439 V HA 1.029 5.151 4.120 0.003 0.000 0.308 439 V C 0.165 176.283 176.094 0.040 0.000 1.168 439 V CA 0.047 62.373 62.300 0.042 0.000 1.015 439 V CB 0.954 32.809 31.823 0.054 0.000 1.050 439 V HN 2.943 nan 8.190 nan 0.000 0.433 440 G N 1.979 110.798 108.800 0.032 0.000 2.462 440 G HA2 0.182 4.144 3.960 0.003 0.000 0.685 440 G HA3 0.182 4.144 3.960 0.003 0.000 0.685 440 G C 0.489 175.408 174.900 0.033 0.000 1.295 440 G CA 0.335 45.456 45.100 0.035 0.000 0.941 440 G HN 2.274 nan 8.290 nan 0.000 0.554 441 S N -1.275 114.451 115.700 0.042 0.000 2.442 441 S HA 0.181 4.653 4.470 0.003 0.000 0.236 441 S C 2.023 176.667 174.600 0.073 0.000 1.007 441 S CA 1.935 60.165 58.200 0.049 0.000 0.965 441 S CB 0.085 63.314 63.200 0.048 0.000 0.773 441 S HN 2.123 nan 8.310 nan 0.000 0.504 442 G N 1.132 109.992 108.800 0.099 0.000 3.393 442 G HA2 0.253 4.215 3.960 0.003 0.000 0.255 442 G HA3 0.253 4.215 3.960 0.003 0.000 0.255 442 G C 1.208 176.176 174.900 0.113 0.000 1.097 442 G CA 0.320 45.544 45.100 0.207 0.000 0.780 442 G HN 0.613 nan 8.290 nan 0.000 0.540 443 S N 0.458 116.173 115.700 0.025 0.000 2.400 443 S HA -0.135 4.338 4.470 0.003 0.000 0.232 443 S C 2.186 176.759 174.600 -0.045 0.000 1.025 443 S CA 0.894 59.100 58.200 0.010 0.000 0.993 443 S CB -0.236 62.967 63.200 0.004 0.000 0.808 443 S HN 0.112 nan 8.310 nan 0.000 0.478 444 L N 0.488 121.595 121.223 -0.194 0.000 2.017 444 L HA 0.123 4.465 4.340 0.003 0.000 0.208 444 L C 2.339 179.080 176.870 -0.215 0.000 1.073 444 L CA 1.574 56.249 54.840 -0.275 0.000 0.745 444 L CB -1.158 40.615 42.059 -0.476 0.000 0.894 444 L HN 0.264 nan 8.230 nan 0.000 0.432 445 F N -0.589 119.371 119.950 0.017 0.000 2.134 445 F HA -0.189 4.340 4.527 0.003 0.000 0.299 445 F C 2.470 178.280 175.800 0.017 0.000 1.097 445 F CA 1.037 59.044 58.000 0.012 0.000 1.264 445 F CB -1.476 37.525 39.000 0.001 0.000 1.001 445 F HN 0.082 nan 8.300 nan 0.000 0.479 446 A N -0.176 122.756 122.820 0.186 0.000 1.873 446 A HA -0.188 4.134 4.320 0.003 0.000 0.215 446 A C 2.269 179.900 177.584 0.078 0.000 1.186 446 A CA 1.620 53.730 52.037 0.120 0.000 0.616 446 A CB -0.693 18.371 19.000 0.107 0.000 0.823 446 A HN 0.306 nan 8.150 nan 0.000 0.442 447 K N -0.283 120.168 120.400 0.084 0.000 2.097 447 K HA -0.082 4.240 4.320 0.003 0.000 0.206 447 K C 2.307 178.952 176.600 0.074 0.000 1.049 447 K CA 1.470 57.830 56.287 0.122 0.000 0.933 447 K CB -0.134 32.446 32.500 0.132 0.000 0.717 447 K HN 0.439 nan 8.250 nan 0.000 0.442 448 S N -0.071 115.666 115.700 0.062 0.000 2.406 448 S HA -0.105 4.367 4.470 0.003 0.000 0.228 448 S C 1.890 176.507 174.600 0.028 0.000 1.020 448 S CA 1.139 59.373 58.200 0.055 0.000 0.965 448 S CB -0.070 63.174 63.200 0.074 0.000 0.798 448 S HN 0.321 nan 8.310 nan 0.000 0.488 449 S N 1.378 117.097 115.700 0.033 0.000 2.355 449 S HA 0.001 4.473 4.470 0.003 0.000 0.222 449 S C 1.905 176.463 174.600 -0.070 0.000 1.031 449 S CA 1.037 59.245 58.200 0.013 0.000 0.993 449 S CB -0.301 62.929 63.200 0.051 0.000 0.859 449 S HN 0.442 nan 8.310 nan 0.000 0.453 450 M N 0.954 120.447 119.600 -0.178 0.000 2.213 450 M HA -0.063 4.419 4.480 0.003 0.000 0.263 450 M C 2.287 178.268 176.300 -0.532 0.000 1.062 450 M CA 1.333 56.388 55.300 -0.410 0.000 1.105 450 M CB -0.322 31.844 32.600 -0.724 0.000 1.385 450 M HN 0.308 nan 8.290 nan 0.000 0.417 451 K N 0.479 120.645 120.400 -0.390 0.000 2.152 451 K HA -0.191 4.131 4.320 0.003 0.000 0.206 451 K C 1.833 178.416 176.600 -0.029 0.000 1.048 451 K CA 1.235 57.443 56.287 -0.131 0.000 0.933 451 K CB 0.207 32.736 32.500 0.049 0.000 0.721 451 K HN 0.121 nan 8.250 nan 0.000 0.447 452 K N 0.400 120.782 120.400 -0.031 0.000 2.099 452 K HA 0.029 4.351 4.320 0.003 0.000 0.203 452 K C 2.050 178.657 176.600 0.012 0.000 1.047 452 K CA 0.790 57.082 56.287 0.008 0.000 0.963 452 K CB -0.107 32.401 32.500 0.013 0.000 0.759 452 K HN 0.211 nan 8.250 nan 0.000 0.451 453 L N 0.136 121.355 121.223 -0.007 0.000 2.478 453 L HA -0.072 4.270 4.340 0.003 0.000 0.223 453 L C 2.212 179.114 176.870 0.053 0.000 1.140 453 L CA 0.392 55.239 54.840 0.011 0.000 0.842 453 L CB -0.451 41.609 42.059 0.002 0.000 0.953 453 L HN 0.039 nan 8.230 nan 0.000 0.452 454 Y N 1.716 121.951 120.300 -0.108 0.000 2.207 454 Y HA -0.326 4.226 4.550 0.003 0.000 0.287 454 Y C 2.931 178.836 175.900 0.008 0.000 1.156 454 Y CA 1.332 59.396 58.100 -0.060 0.000 1.182 454 Y CB -0.387 38.040 38.460 -0.056 0.000 0.979 454 Y HN 0.303 nan 8.280 nan 0.000 0.521 455 S N -0.609 115.077 115.700 -0.024 0.000 2.440 455 S HA -0.257 4.215 4.470 0.003 0.000 0.238 455 S C 1.545 176.076 174.600 -0.115 0.000 1.010 455 S CA 1.434 59.578 58.200 -0.093 0.000 0.972 455 S CB -0.596 62.597 63.200 -0.012 0.000 0.774 455 S HN 0.677 nan 8.310 nan 0.000 0.501 456 Q N 0.643 120.392 119.800 -0.085 0.000 2.444 456 Q HA 0.213 4.555 4.340 0.003 0.000 0.206 456 Q C -0.493 175.451 176.000 -0.094 0.000 0.948 456 Q CA 0.073 55.834 55.803 -0.070 0.000 0.946 456 Q CB 0.128 28.843 28.738 -0.039 0.000 1.027 456 Q HN 0.412 nan 8.270 nan 0.000 0.513 457 V N 1.462 121.274 119.914 -0.170 0.000 2.385 457 V HA 0.087 4.209 4.120 0.003 0.000 0.269 457 V C 0.951 176.969 176.094 -0.126 0.000 1.043 457 V CA 0.333 62.546 62.300 -0.145 0.000 0.906 457 V CB 1.144 32.869 31.823 -0.164 0.000 0.995 457 V HN 0.331 nan 8.190 nan 0.000 0.467 458 T N -0.037 114.480 114.554 -0.061 0.000 2.966 458 T HA 0.279 4.631 4.350 0.003 0.000 0.254 458 T C 0.102 174.812 174.700 0.017 0.000 0.961 458 T CA 0.382 62.467 62.100 -0.025 0.000 0.915 458 T CB 0.228 69.077 68.868 -0.033 0.000 1.186 458 T HN 0.734 nan 8.240 nan 0.000 0.505 459 D N -1.073 119.304 120.400 -0.038 0.000 2.643 459 D HA 0.521 5.163 4.640 0.003 0.000 0.283 459 D C 1.303 177.318 176.300 -0.476 0.000 1.242 459 D CA -0.507 53.427 54.000 -0.110 0.000 0.863 459 D CB 0.435 41.183 40.800 -0.087 0.000 1.382 459 D HN -0.064 nan 8.370 nan 0.000 0.444 460 G N -0.783 107.485 108.800 -0.887 0.000 2.462 460 G HA2 -0.236 3.727 3.960 0.003 0.000 0.220 460 G HA3 -0.236 3.727 3.960 0.003 0.000 0.220 460 G C 0.812 175.415 174.900 -0.495 0.000 1.121 460 G CA 0.843 45.214 45.100 -1.216 0.000 0.758 460 G HN 0.541 nan 8.290 nan 0.000 0.559 461 D N 0.382 120.607 120.400 -0.291 0.000 2.183 461 D HA -0.070 4.573 4.640 0.003 0.000 0.205 461 D C 2.972 179.193 176.300 -0.132 0.000 0.962 461 D CA 1.323 55.222 54.000 -0.169 0.000 0.849 461 D CB 0.027 40.756 40.800 -0.118 0.000 0.978 461 D HN 0.460 nan 8.370 nan 0.000 0.488 462 S N 0.128 115.749 115.700 -0.132 0.000 2.371 462 S HA -0.059 4.413 4.470 0.003 0.000 0.224 462 S C 2.260 176.823 174.600 -0.063 0.000 1.029 462 S CA 1.229 59.379 58.200 -0.084 0.000 0.978 462 S CB -0.817 62.339 63.200 -0.073 0.000 0.833 462 S HN 0.193 nan 8.310 nan 0.000 0.466 463 G N 1.543 110.290 108.800 -0.088 0.000 2.448 463 G HA2 -0.076 3.886 3.960 0.003 0.000 0.219 463 G HA3 -0.076 3.886 3.960 0.003 0.000 0.219 463 G C 1.363 176.277 174.900 0.023 0.000 1.127 463 G CA 0.925 46.030 45.100 0.009 0.000 0.766 463 G HN 0.479 nan 8.290 nan 0.000 0.552 464 L N -0.009 121.187 121.223 -0.045 0.000 2.179 464 L HA 0.270 4.612 4.340 0.003 0.000 0.208 464 L C 2.598 179.466 176.870 -0.003 0.000 1.096 464 L CA 1.381 56.212 54.840 -0.015 0.000 0.779 464 L CB -0.349 41.680 42.059 -0.049 0.000 0.922 464 L HN 0.117 nan 8.230 nan 0.000 0.443 465 R N -0.970 119.517 120.500 -0.022 0.000 2.075 465 R HA -0.088 4.254 4.340 0.003 0.000 0.232 465 R C 2.109 178.412 176.300 0.005 0.000 1.126 465 R CA 1.630 57.720 56.100 -0.018 0.000 0.963 465 R CB -0.260 30.019 30.300 -0.034 0.000 0.858 465 R HN 0.329 nan 8.270 nan 0.000 0.435 466 V N 1.037 120.963 119.914 0.019 0.000 2.407 466 V HA -0.249 3.873 4.120 0.003 0.000 0.248 466 V C 2.451 178.576 176.094 0.051 0.000 1.055 466 V CA 1.933 64.255 62.300 0.037 0.000 1.049 466 V CB -0.620 31.243 31.823 0.066 0.000 0.662 466 V HN 0.474 nan 8.190 nan 0.000 0.455 467 A N -0.436 122.424 122.820 0.066 0.000 1.902 467 A HA -0.151 4.171 4.320 0.003 0.000 0.217 467 A C 2.330 179.959 177.584 0.075 0.000 1.181 467 A CA 1.984 54.067 52.037 0.077 0.000 0.623 467 A CB -0.604 18.450 19.000 0.090 0.000 0.818 467 A HN 0.350 nan 8.150 nan 0.000 0.443 468 V N -0.191 119.761 119.914 0.064 0.000 2.667 468 V HA -0.186 3.936 4.120 0.003 0.000 0.252 468 V C 2.364 178.518 176.094 0.100 0.000 1.065 468 V CA 2.057 64.404 62.300 0.079 0.000 1.083 468 V CB -0.495 31.361 31.823 0.054 0.000 0.692 468 V HN 0.716 nan 8.190 nan 0.000 0.468 469 E N 0.188 120.431 120.200 0.072 0.000 2.076 469 E HA -0.106 4.246 4.350 0.003 0.000 0.190 469 E C 2.308 178.991 176.600 0.137 0.000 0.979 469 E CA 0.980 57.432 56.400 0.087 0.000 0.807 469 E CB -0.144 29.574 29.700 0.030 0.000 0.761 469 E HN 0.555 nan 8.360 nan 0.000 0.454 470 A N 0.774 123.651 122.820 0.095 0.000 1.972 470 A HA -0.161 4.161 4.320 0.003 0.000 0.219 470 A C 2.015 179.666 177.584 0.112 0.000 1.169 470 A CA 0.918 53.008 52.037 0.089 0.000 0.635 470 A CB -0.399 18.634 19.000 0.054 0.000 0.810 470 A HN 0.269 nan 8.150 nan 0.000 0.446 471 L N -2.095 119.200 121.223 0.119 0.000 2.156 471 L HA -0.046 4.296 4.340 0.003 0.000 0.208 471 L C 2.220 179.157 176.870 0.111 0.000 1.095 471 L CA 1.581 56.486 54.840 0.108 0.000 0.770 471 L CB -0.970 41.152 42.059 0.105 0.000 0.914 471 L HN 0.590 nan 8.230 nan 0.000 0.439 472 Y N 0.180 120.497 120.300 0.028 0.000 2.200 472 Y HA -0.226 4.326 4.550 0.003 0.000 0.290 472 Y C 2.291 178.189 175.900 -0.003 0.000 1.137 472 Y CA 1.749 59.857 58.100 0.014 0.000 1.163 472 Y CB -0.048 38.422 38.460 0.017 0.000 0.988 472 Y HN 0.234 nan 8.280 nan 0.000 0.518 473 D N 0.028 120.493 120.400 0.108 0.000 2.144 473 D HA -0.170 4.472 4.640 0.003 0.000 0.199 473 D C 2.244 178.508 176.300 -0.061 0.000 0.984 473 D CA 1.396 55.407 54.000 0.018 0.000 0.834 473 D CB -0.465 40.393 40.800 0.096 0.000 0.955 473 D HN 0.483 nan 8.370 nan 0.000 0.465 474 A N 1.069 123.903 122.820 0.023 0.000 1.898 474 A HA -0.032 4.290 4.320 0.003 0.000 0.216 474 A C 2.310 179.849 177.584 -0.075 0.000 1.181 474 A CA 2.025 54.102 52.037 0.067 0.000 0.620 474 A CB -0.624 18.453 19.000 0.129 0.000 0.819 474 A HN 0.228 nan 8.150 nan 0.000 0.442 475 A N -0.499 122.244 122.820 -0.129 0.000 2.019 475 A HA -0.158 4.164 4.320 0.003 0.000 0.219 475 A C 1.804 179.225 177.584 -0.270 0.000 1.164 475 A CA 1.978 53.903 52.037 -0.187 0.000 0.644 475 A CB -0.512 18.361 19.000 -0.210 0.000 0.805 475 A HN 0.465 nan 8.150 nan 0.000 0.449 476 D N -0.219 119.973 120.400 -0.347 0.000 2.183 476 D HA -0.078 4.564 4.640 0.003 0.000 0.203 476 D C 0.775 176.870 176.300 -0.343 0.000 0.969 476 D CA 1.207 54.999 54.000 -0.347 0.000 0.842 476 D CB -0.013 40.585 40.800 -0.336 0.000 0.957 476 D HN 0.417 nan 8.370 nan 0.000 0.484 477 D N -0.724 119.377 120.400 -0.497 0.000 2.407 477 D HA 0.037 4.679 4.640 0.003 0.000 0.208 477 D C -0.270 175.725 176.300 -0.508 0.000 1.083 477 D CA 0.034 53.603 54.000 -0.719 0.000 0.844 477 D CB 0.668 40.500 40.800 -1.613 0.000 0.967 477 D HN 0.146 nan 8.370 nan 0.000 0.506 478 D N 0.200 120.439 120.400 -0.269 0.000 2.492 478 D HA 0.088 4.730 4.640 0.003 0.000 0.248 478 D C 1.147 177.406 176.300 -0.067 0.000 1.101 478 D CA -0.453 53.517 54.000 -0.049 0.000 0.840 478 D CB 1.730 42.590 40.800 0.100 0.000 1.209 478 D HN -0.173 nan 8.370 nan 0.000 0.524 479 S N 2.508 118.178 115.700 -0.050 0.000 2.453 479 S HA -0.036 4.436 4.470 0.003 0.000 0.231 479 S C 1.843 176.410 174.600 -0.055 0.000 1.005 479 S CA 0.620 58.785 58.200 -0.058 0.000 0.949 479 S CB -0.071 63.101 63.200 -0.046 0.000 0.774 479 S HN 0.439 nan 8.310 nan 0.000 0.510 480 A N 1.030 123.825 122.820 -0.042 0.000 2.119 480 A HA 0.229 4.551 4.320 0.003 0.000 0.217 480 A C 1.134 178.686 177.584 -0.053 0.000 1.153 480 A CA 0.696 52.696 52.037 -0.062 0.000 0.692 480 A CB -0.465 18.494 19.000 -0.068 0.000 0.799 480 A HN 0.446 nan 8.150 nan 0.000 0.458 481 T N 0.585 115.116 114.554 -0.038 0.000 2.758 481 T HA 0.516 4.868 4.350 0.003 0.000 0.285 481 T C 0.250 174.914 174.700 -0.060 0.000 0.981 481 T CA 0.053 62.132 62.100 -0.035 0.000 0.965 481 T CB 1.395 70.258 68.868 -0.009 0.000 0.927 481 T HN 0.323 nan 8.240 nan 0.000 0.448 482 G N 1.880 110.647 108.800 -0.055 0.000 2.338 482 G HA2 0.576 4.538 3.960 0.003 0.000 0.298 482 G HA3 0.576 4.538 3.960 0.003 0.000 0.298 482 G C 0.353 175.213 174.900 -0.067 0.000 1.140 482 G CA -0.588 44.471 45.100 -0.069 0.000 0.860 482 G HN 0.842 nan 8.290 nan 0.000 0.470 483 G N 1.428 110.173 108.800 -0.091 0.000 2.537 483 G HA2 0.677 4.639 3.960 0.003 0.000 0.297 483 G HA3 0.677 4.639 3.960 0.003 0.000 0.297 483 G C -2.168 172.704 174.900 -0.047 0.000 1.310 483 G CA -1.187 43.872 45.100 -0.068 0.000 1.027 483 G HN 0.574 nan 8.290 nan 0.000 0.505 484 P HA 0.054 nan 4.420 nan 0.000 0.258 484 P C -0.936 176.231 177.300 -0.222 0.000 1.187 484 P CA 0.113 63.150 63.100 -0.104 0.000 0.767 484 P CB 0.792 32.569 31.700 0.128 0.000 0.770 485 D N 3.884 124.048 120.400 -0.392 0.000 2.422 485 D HA 0.057 4.699 4.640 0.003 0.000 0.227 485 D C 0.902 176.987 176.300 -0.358 0.000 1.190 485 D CA -0.401 53.423 54.000 -0.294 0.000 0.905 485 D CB 0.435 41.092 40.800 -0.238 0.000 1.034 485 D HN 0.014 nan 8.370 nan 0.000 0.507 486 L N 3.958 125.071 121.223 -0.184 0.000 2.291 486 L HA -0.071 4.272 4.340 0.003 0.000 0.214 486 L C 2.346 179.192 176.870 -0.040 0.000 1.120 486 L CA 0.637 55.432 54.840 -0.075 0.000 0.799 486 L CB -0.284 41.791 42.059 0.026 0.000 0.925 486 L HN 0.343 nan 8.230 nan 0.000 0.446 487 V N -0.850 119.031 119.914 -0.055 0.000 2.379 487 V HA -0.177 3.945 4.120 0.003 0.000 0.245 487 V C 2.391 178.467 176.094 -0.031 0.000 1.044 487 V CA 1.475 63.757 62.300 -0.030 0.000 1.036 487 V CB -0.403 31.402 31.823 -0.030 0.000 0.664 487 V HN 0.390 nan 8.190 nan 0.000 0.453 488 R N -0.302 120.161 120.500 -0.063 0.000 2.290 488 R HA 0.273 4.615 4.340 0.003 0.000 0.197 488 R C 1.391 177.664 176.300 -0.044 0.000 0.913 488 R CA 0.634 56.704 56.100 -0.049 0.000 1.040 488 R CB 0.376 30.640 30.300 -0.061 0.000 0.992 488 R HN 0.544 nan 8.270 nan 0.000 0.500 489 G N 2.123 110.864 108.800 -0.098 0.000 2.289 489 G HA2 -0.245 3.717 3.960 0.003 0.000 0.280 489 G HA3 -0.245 3.717 3.960 0.003 0.000 0.280 489 G C -0.114 174.713 174.900 -0.121 0.000 1.089 489 G CA -0.142 44.945 45.100 -0.021 0.000 0.939 489 G HN 0.208 nan 8.290 nan 0.000 0.499 490 I N -0.437 119.852 120.570 -0.468 0.000 2.404 490 I HA 0.719 4.891 4.170 0.003 0.000 0.293 490 I C 0.115 175.867 176.117 -0.609 0.000 0.992 490 I CA -0.889 60.236 61.300 -0.293 0.000 1.149 490 I CB 1.177 39.078 38.000 -0.165 0.000 1.315 490 I HN 0.027 nan 8.210 nan 0.000 0.446 491 F N 5.099 125.055 119.950 0.009 0.000 2.640 491 F HA 0.577 5.106 4.527 0.003 0.000 0.324 491 F C -2.328 173.478 175.800 0.010 0.000 1.077 491 F CA -2.368 55.641 58.000 0.015 0.000 0.965 491 F CB 0.932 39.940 39.000 0.014 0.000 1.351 491 F HN 0.193 nan 8.300 nan 0.000 0.487 492 P HA 0.151 nan 4.420 nan 0.000 0.271 492 P C -0.704 176.655 177.300 0.098 0.000 1.233 492 P CA -0.213 62.955 63.100 0.114 0.000 0.789 492 P CB 0.436 32.203 31.700 0.111 0.000 0.951 493 T N -1.682 112.898 114.554 0.044 0.000 2.895 493 T HA 0.822 5.174 4.350 0.003 0.000 0.283 493 T C -0.647 174.062 174.700 0.014 0.000 1.014 493 T CA -0.788 61.323 62.100 0.018 0.000 1.037 493 T CB 1.535 70.383 68.868 -0.033 0.000 1.006 493 T HN 0.448 nan 8.240 nan 0.000 0.468 494 A N 1.562 124.392 122.820 0.016 0.000 2.556 494 A HA 0.842 5.164 4.320 0.003 0.000 0.294 494 A C -1.165 176.437 177.584 0.029 0.000 1.091 494 A CA -0.831 51.223 52.037 0.028 0.000 0.704 494 A CB 1.937 20.959 19.000 0.038 0.000 1.300 494 A HN 0.911 nan 8.150 nan 0.000 0.406 495 V N 1.383 121.328 119.914 0.050 0.000 2.841 495 V HA 0.529 4.652 4.120 0.003 0.000 0.310 495 V C -0.909 175.239 176.094 0.090 0.000 1.090 495 V CA -0.301 62.035 62.300 0.060 0.000 0.930 495 V CB 1.897 33.760 31.823 0.067 0.000 1.014 495 V HN 0.737 nan 8.190 nan 0.000 0.425 496 I N 5.127 125.752 120.570 0.090 0.000 2.465 496 I HA 0.561 4.733 4.170 0.003 0.000 0.291 496 I C -0.949 175.244 176.117 0.126 0.000 1.014 496 I CA -0.491 60.893 61.300 0.140 0.000 1.093 496 I CB 1.983 40.057 38.000 0.123 0.000 1.267 496 I HN 0.390 nan 8.210 nan 0.000 0.431 497 I N 5.509 126.175 120.570 0.160 0.000 2.465 497 I HA 0.417 4.589 4.170 0.003 0.000 0.291 497 I C -0.967 175.203 176.117 0.088 0.000 1.014 497 I CA -0.422 60.946 61.300 0.113 0.000 1.093 497 I CB 1.867 39.961 38.000 0.157 0.000 1.267 497 I HN 0.608 nan 8.210 nan 0.000 0.431 498 D N 4.449 124.813 120.400 -0.060 0.000 2.812 498 D HA 0.453 5.095 4.640 0.003 0.000 0.318 498 D C 0.611 176.435 176.300 -0.794 0.000 1.234 498 D CA -0.482 53.331 54.000 -0.311 0.000 0.989 498 D CB 0.884 41.642 40.800 -0.069 0.000 1.442 498 D HN 0.363 nan 8.370 nan 0.000 0.537 499 A N -0.234 122.027 122.820 -0.931 0.000 1.940 499 A HA -0.171 4.151 4.320 0.003 0.000 0.219 499 A C 1.550 179.054 177.584 -0.134 0.000 1.176 499 A CA 2.091 53.711 52.037 -0.695 0.000 0.631 499 A CB -0.971 17.863 19.000 -0.276 0.000 0.814 499 A HN 0.550 nan 8.150 nan 0.000 0.446 500 D N -1.048 119.289 120.400 -0.105 0.000 2.117 500 D HA 0.263 4.905 4.640 0.003 0.000 0.197 500 D C 1.193 177.448 176.300 -0.074 0.000 0.987 500 D CA 1.738 55.717 54.000 -0.035 0.000 0.829 500 D CB -0.042 40.734 40.800 -0.041 0.000 0.961 500 D HN 0.612 nan 8.370 nan 0.000 0.460 501 G N -1.537 107.165 108.800 -0.164 0.000 2.345 501 G HA2 0.455 4.417 3.960 0.003 0.000 0.285 501 G HA3 0.455 4.417 3.960 0.003 0.000 0.285 501 G C -1.748 173.008 174.900 -0.241 0.000 1.297 501 G CA -0.160 44.704 45.100 -0.394 0.000 0.875 501 G HN 0.265 nan 8.290 nan 0.000 0.506 502 A N -0.576 122.103 122.820 -0.234 0.000 2.288 502 A HA 0.936 5.258 4.320 0.003 0.000 0.320 502 A C 0.068 177.622 177.584 -0.049 0.000 1.217 502 A CA 0.000 51.986 52.037 -0.085 0.000 0.840 502 A CB 1.045 20.015 19.000 -0.050 0.000 1.179 502 A HN 2.287 nan 8.150 nan 0.000 0.504 503 V N -0.492 119.417 119.914 -0.008 0.000 3.049 503 V HA 0.580 4.702 4.120 0.003 0.000 0.309 503 V C -1.018 175.086 176.094 0.018 0.000 1.148 503 V CA -1.170 61.130 62.300 -0.001 0.000 0.990 503 V CB 2.004 33.821 31.823 -0.010 0.000 1.039 503 V HN 0.714 nan 8.190 nan 0.000 0.430 504 D N 1.823 122.232 120.400 0.016 0.000 2.351 504 D HA 0.397 5.040 4.640 0.003 0.000 0.251 504 D C -0.061 176.245 176.300 0.010 0.000 1.137 504 D CA 0.116 54.126 54.000 0.018 0.000 0.879 504 D CB 2.124 42.936 40.800 0.020 0.000 1.181 504 D HN 0.511 nan 8.370 nan 0.000 0.448 505 V N 4.897 124.816 119.914 0.009 0.000 2.583 505 V HA 0.155 4.277 4.120 0.003 0.000 0.287 505 V C -1.667 174.421 176.094 -0.011 0.000 1.051 505 V CA -1.181 61.118 62.300 -0.003 0.000 1.010 505 V CB 0.925 32.747 31.823 -0.002 0.000 0.988 505 V HN 0.453 nan 8.190 nan 0.000 0.478 506 P HA 0.122 nan 4.420 nan 0.000 0.275 506 P C 0.678 177.949 177.300 -0.048 0.000 1.227 506 P CA -0.184 62.900 63.100 -0.027 0.000 0.781 506 P CB 1.062 32.744 31.700 -0.030 0.000 0.906 507 E N 2.360 122.535 120.200 -0.040 0.000 2.086 507 E HA -0.249 4.103 4.350 0.003 0.000 0.200 507 E C 1.667 178.162 176.600 -0.175 0.000 1.012 507 E CA 2.273 58.630 56.400 -0.072 0.000 0.812 507 E CB -0.164 29.530 29.700 -0.009 0.000 0.743 507 E HN 0.548 nan 8.360 nan 0.000 0.453 508 S N 0.619 116.241 115.700 -0.130 0.000 2.387 508 S HA -0.279 4.193 4.470 0.003 0.000 0.230 508 S C 1.984 176.476 174.600 -0.180 0.000 1.035 508 S CA 1.566 59.674 58.200 -0.154 0.000 1.014 508 S CB -0.493 62.652 63.200 -0.091 0.000 0.836 508 S HN 0.260 nan 8.310 nan 0.000 0.466 509 R N 1.024 121.440 120.500 -0.139 0.000 2.193 509 R HA 0.291 4.633 4.340 0.003 0.000 0.213 509 R C 1.823 178.033 176.300 -0.150 0.000 1.055 509 R CA 1.026 57.052 56.100 -0.124 0.000 0.995 509 R CB -0.629 29.622 30.300 -0.082 0.000 0.893 509 R HN 0.525 nan 8.270 nan 0.000 0.459 510 I N 0.135 120.589 120.570 -0.193 0.000 2.585 510 I HA 0.081 4.253 4.170 0.003 0.000 0.254 510 I C 2.036 177.944 176.117 -0.349 0.000 1.129 510 I CA 0.979 62.171 61.300 -0.180 0.000 1.455 510 I CB -0.065 37.882 38.000 -0.088 0.000 1.111 510 I HN 0.273 nan 8.210 nan 0.000 0.433 511 A N -0.029 122.371 122.820 -0.700 0.000 2.067 511 A HA -0.129 4.193 4.320 0.003 0.000 0.219 511 A C 2.151 179.500 177.584 -0.391 0.000 1.158 511 A CA 1.315 52.726 52.037 -1.044 0.000 0.661 511 A CB -0.278 17.960 19.000 -1.269 0.000 0.801 511 A HN 0.283 nan 8.150 nan 0.000 0.452 512 E N -0.492 119.553 120.200 -0.259 0.000 2.030 512 E HA -0.052 4.301 4.350 0.003 0.000 0.189 512 E C 1.924 178.459 176.600 -0.108 0.000 0.974 512 E CA 0.515 56.829 56.400 -0.143 0.000 0.807 512 E CB -0.651 28.980 29.700 -0.115 0.000 0.771 512 E HN 0.399 nan 8.360 nan 0.000 0.451 513 L N 1.343 122.501 121.223 -0.108 0.000 2.051 513 L HA -0.220 4.122 4.340 0.003 0.000 0.214 513 L C 2.221 179.050 176.870 -0.067 0.000 1.076 513 L CA 2.033 56.826 54.840 -0.078 0.000 0.758 513 L CB -1.058 40.960 42.059 -0.068 0.000 0.890 513 L HN 0.083 nan 8.230 nan 0.000 0.433 514 A N -1.272 121.520 122.820 -0.046 0.000 1.854 514 A HA -0.199 4.123 4.320 0.003 0.000 0.214 514 A C 2.444 180.016 177.584 -0.021 0.000 1.192 514 A CA 1.423 53.463 52.037 0.006 0.000 0.611 514 A CB -0.530 18.581 19.000 0.184 0.000 0.832 514 A HN 0.341 nan 8.150 nan 0.000 0.442 515 R N -0.536 119.969 120.500 0.008 0.000 2.170 515 R HA -0.171 4.171 4.340 0.003 0.000 0.242 515 R C 2.246 178.523 176.300 -0.040 0.000 1.145 515 R CA 1.174 57.277 56.100 0.004 0.000 0.984 515 R CB -0.343 29.963 30.300 0.010 0.000 0.869 515 R HN 0.561 nan 8.270 nan 0.000 0.455 516 A N 0.633 123.417 122.820 -0.061 0.000 1.872 516 A HA -0.103 4.219 4.320 0.003 0.000 0.214 516 A C 2.055 179.579 177.584 -0.100 0.000 1.187 516 A CA 0.983 52.979 52.037 -0.069 0.000 0.614 516 A CB -0.350 18.609 19.000 -0.067 0.000 0.826 516 A HN 0.213 nan 8.150 nan 0.000 0.442 517 I N -0.253 120.229 120.570 -0.147 0.000 2.208 517 I HA -0.283 3.889 4.170 0.003 0.000 0.245 517 I C 2.285 178.239 176.117 -0.272 0.000 1.097 517 I CA 1.406 62.564 61.300 -0.237 0.000 1.363 517 I CB -0.289 37.482 38.000 -0.382 0.000 1.051 517 I HN 0.318 nan 8.210 nan 0.000 0.413 518 I N 0.308 120.734 120.570 -0.239 0.000 2.226 518 I HA -0.293 3.879 4.170 0.003 0.000 0.245 518 I C 2.574 178.648 176.117 -0.071 0.000 1.100 518 I CA 1.376 62.587 61.300 -0.148 0.000 1.374 518 I CB -0.316 37.657 38.000 -0.044 0.000 1.057 518 I HN 0.255 nan 8.210 nan 0.000 0.413 519 E N 0.251 120.415 120.200 -0.060 0.000 2.072 519 E HA -0.245 4.107 4.350 0.003 0.000 0.191 519 E C 2.312 178.888 176.600 -0.040 0.000 0.985 519 E CA 1.481 57.859 56.400 -0.037 0.000 0.801 519 E CB 0.026 29.706 29.700 -0.033 0.000 0.750 519 E HN 0.385 nan 8.360 nan 0.000 0.452 520 S N 0.285 115.950 115.700 -0.058 0.000 2.382 520 S HA -0.116 4.356 4.470 0.003 0.000 0.228 520 S C 1.879 176.454 174.600 -0.040 0.000 1.027 520 S CA 0.677 58.847 58.200 -0.050 0.000 0.991 520 S CB -0.109 63.053 63.200 -0.064 0.000 0.823 520 S HN 0.162 nan 8.310 nan 0.000 0.469 521 R N 1.479 121.948 120.500 -0.051 0.000 2.280 521 R HA 0.248 4.590 4.340 0.003 0.000 0.207 521 R C 0.844 177.145 176.300 0.002 0.000 1.043 521 R CA 0.290 56.380 56.100 -0.017 0.000 1.006 521 R CB -0.894 29.407 30.300 0.001 0.000 0.885 521 R HN 0.435 nan 8.270 nan 0.000 0.467 522 S N 0.000 115.697 115.700 -0.005 0.000 2.498 522 S HA 0.000 4.472 4.470 0.003 0.000 0.327 522 S CA 0.000 58.202 58.200 0.003 0.000 1.107 522 S CB 0.000 63.202 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517