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 2cw5_1_B DATA FIRST_RESID 2 DATA SEQUENCE RPVYFLSDFG LEDPYVAVVK AVLAERAPGP AVVDLAHALP PQDLRRAAYA DATA SEQUENCE LFEALPYLPE GAVVLAVVXX XXXXARRAVA ALGRWTYVGP DNGLFTLAWL DATA SEQUENCE LDPPRRAFLL EXXXXXXXXX XXXXXXXXXX XXGRDVFAPA AAHLALGLPP DATA SEQUENCE EGLGPEVPVE TLARLPLALT EGPEGEVLTF DRFGNAITTL LRAPVGGFVE DATA SEQUENCE VGGRRVPVRR TFXXXXEGAP VAYLGSAGLL EVAVNRGSAR EALGLKEGXP DATA SEQUENCE VRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.343 176.300 0.071 0.000 0.893 2 R CA 0.000 56.127 56.100 0.046 0.000 0.921 2 R CB 0.000 30.324 30.300 0.040 0.000 0.687 3 P HA 0.233 nan 4.420 nan 0.000 0.274 3 P C -0.487 176.922 177.300 0.182 0.000 1.231 3 P CA -0.360 62.821 63.100 0.135 0.000 0.790 3 P CB 0.950 32.776 31.700 0.209 0.000 0.951 4 V N 3.458 123.431 119.914 0.098 0.000 2.384 4 V HA 0.181 4.307 4.120 0.009 0.000 0.287 4 V C -0.496 175.645 176.094 0.079 0.000 1.020 4 V CA -0.437 61.940 62.300 0.128 0.000 0.850 4 V CB 0.408 32.267 31.823 0.060 0.000 0.987 4 V HN 0.385 nan 8.190 nan 0.000 0.436 5 Y N 5.077 125.441 120.300 0.107 0.000 2.454 5 Y HA 0.399 4.955 4.550 0.009 0.000 0.345 5 Y C -0.077 175.940 175.900 0.196 0.000 0.970 5 Y CA -0.943 57.229 58.100 0.120 0.000 1.204 5 Y CB 0.958 39.460 38.460 0.070 0.000 1.122 5 Y HN 0.613 nan 8.280 nan 0.000 0.514 6 F N 6.077 126.051 119.950 0.039 0.000 2.405 6 F HA 0.476 5.009 4.527 0.010 0.000 0.358 6 F C -1.211 174.597 175.800 0.013 0.000 1.151 6 F CA -1.596 56.425 58.000 0.035 0.000 1.161 6 F CB -0.282 38.725 39.000 0.012 0.000 1.245 6 F HN 0.294 nan 8.300 nan 0.000 0.545 7 L N 5.010 126.332 121.223 0.164 0.000 2.325 7 L HA 0.667 5.012 4.340 0.009 0.000 0.278 7 L C 0.125 176.851 176.870 -0.239 0.000 1.023 7 L CA -0.445 54.326 54.840 -0.115 0.000 0.811 7 L CB 1.812 43.860 42.059 -0.018 0.000 1.249 7 L HN 0.622 nan 8.230 nan 0.000 0.431 8 S N -0.318 115.119 115.700 -0.439 0.000 2.661 8 S HA 0.373 4.849 4.470 0.009 0.000 0.268 8 S C -1.662 172.616 174.600 -0.537 0.000 1.162 8 S CA -0.566 57.285 58.200 -0.582 0.000 0.817 8 S CB 1.425 64.032 63.200 -0.989 0.000 1.141 8 S HN 0.747 nan 8.310 nan 0.000 0.477 9 D N 0.644 120.676 120.400 -0.614 0.000 2.772 9 D HA 0.254 4.900 4.640 0.009 0.000 0.272 9 D C 0.468 176.642 176.300 -0.211 0.000 1.314 9 D CA -0.240 53.561 54.000 -0.331 0.000 0.835 9 D CB -0.583 40.075 40.800 -0.236 0.000 1.080 9 D HN 0.314 nan 8.370 nan 0.000 0.482 10 F N 1.625 121.575 119.950 0.000 0.000 2.293 10 F HA 0.200 4.733 4.527 0.009 0.000 0.300 10 F C 2.409 178.331 175.800 0.203 0.000 1.086 10 F CA 0.768 58.840 58.000 0.120 0.000 1.375 10 F CB -0.738 38.345 39.000 0.140 0.000 1.045 10 F HN 0.307 nan 8.300 nan 0.000 0.516 11 G N 0.658 109.707 108.800 0.414 0.000 2.258 11 G HA2 -0.339 3.627 3.960 0.009 0.000 0.274 11 G HA3 -0.339 3.627 3.960 0.009 0.000 0.274 11 G C 0.817 175.766 174.900 0.082 0.000 1.021 11 G CA 0.431 45.655 45.100 0.206 0.000 0.798 11 G HN 0.497 nan 8.290 nan 0.000 0.507 12 L N -2.560 118.680 121.223 0.029 0.000 4.001 12 L HA -0.241 4.105 4.340 0.009 0.000 0.413 12 L C 1.538 178.391 176.870 -0.029 0.000 1.185 12 L CA 1.700 56.393 54.840 -0.244 0.000 0.963 12 L CB -0.983 40.833 42.059 -0.405 0.000 1.976 12 L HN 0.628 nan 8.230 nan 0.000 0.939 13 E N -1.223 119.026 120.200 0.083 0.000 2.511 13 E HA 0.098 4.454 4.350 0.009 0.000 0.209 13 E C 0.295 176.943 176.600 0.081 0.000 0.986 13 E CA -0.113 56.327 56.400 0.066 0.000 0.974 13 E CB 0.705 30.449 29.700 0.074 0.000 1.030 13 E HN 0.280 nan 8.360 nan 0.000 0.490 14 D N 1.019 121.482 120.400 0.105 0.000 2.471 14 D HA 0.111 4.756 4.640 0.009 0.000 0.245 14 D C -1.856 174.370 176.300 -0.123 0.000 1.116 14 D CA -2.192 51.832 54.000 0.040 0.000 0.853 14 D CB 1.852 42.759 40.800 0.177 0.000 1.123 14 D HN -0.165 nan 8.370 nan 0.000 0.540 15 P HA -0.153 nan 4.420 nan 0.000 0.231 15 P C 1.232 178.449 177.300 -0.137 0.000 1.158 15 P CA 0.307 63.356 63.100 -0.084 0.000 0.763 15 P CB 0.079 31.765 31.700 -0.023 0.000 0.805 16 Y N 1.185 121.295 120.300 -0.316 0.000 2.384 16 Y HA -0.160 4.396 4.550 0.009 0.000 0.289 16 Y C 2.344 178.027 175.900 -0.362 0.000 1.152 16 Y CA 0.713 58.648 58.100 -0.275 0.000 1.258 16 Y CB -0.914 37.453 38.460 -0.156 0.000 0.979 16 Y HN -0.196 nan 8.280 nan 0.000 0.549 17 V N 0.276 119.747 119.914 -0.738 0.000 2.392 17 V HA -0.299 3.826 4.120 0.009 0.000 0.249 17 V C 2.270 178.312 176.094 -0.086 0.000 1.059 17 V CA 2.174 64.249 62.300 -0.375 0.000 1.051 17 V CB -1.004 30.642 31.823 -0.295 0.000 0.658 17 V HN 0.502 nan 8.190 nan 0.000 0.455 18 A N -0.814 121.921 122.820 -0.142 0.000 1.968 18 A HA -0.066 4.260 4.320 0.009 0.000 0.217 18 A C 2.292 179.789 177.584 -0.144 0.000 1.169 18 A CA 1.779 53.765 52.037 -0.085 0.000 0.638 18 A CB -0.554 18.408 19.000 -0.063 0.000 0.812 18 A HN 0.468 nan 8.150 nan 0.000 0.446 19 V N -0.383 119.370 119.914 -0.268 0.000 2.358 19 V HA -0.206 3.919 4.120 0.009 0.000 0.246 19 V C 2.553 178.432 176.094 -0.360 0.000 1.047 19 V CA 1.894 64.003 62.300 -0.317 0.000 1.035 19 V CB -0.751 30.811 31.823 -0.435 0.000 0.658 19 V HN 0.362 nan 8.190 nan 0.000 0.452 20 V N -0.094 119.527 119.914 -0.489 0.000 2.343 20 V HA -0.290 3.835 4.120 0.009 0.000 0.247 20 V C 2.445 178.365 176.094 -0.290 0.000 1.051 20 V CA 2.073 64.135 62.300 -0.396 0.000 1.036 20 V CB -0.741 30.820 31.823 -0.437 0.000 0.654 20 V HN 0.538 nan 8.190 nan 0.000 0.451 21 K N 0.202 120.500 120.400 -0.169 0.000 2.097 21 K HA -0.127 4.199 4.320 0.009 0.000 0.206 21 K C 2.307 178.856 176.600 -0.086 0.000 1.049 21 K CA 1.442 57.675 56.287 -0.090 0.000 0.933 21 K CB -0.409 32.098 32.500 0.012 0.000 0.717 21 K HN 0.486 nan 8.250 nan 0.000 0.442 22 A N 1.029 123.794 122.820 -0.091 0.000 1.902 22 A HA -0.117 4.209 4.320 0.009 0.000 0.217 22 A C 2.375 179.919 177.584 -0.067 0.000 1.181 22 A CA 1.355 53.351 52.037 -0.068 0.000 0.623 22 A CB -0.604 18.356 19.000 -0.066 0.000 0.818 22 A HN 0.064 nan 8.150 nan 0.000 0.443 23 V N 0.146 120.006 119.914 -0.090 0.000 2.295 23 V HA -0.247 3.879 4.120 0.009 0.000 0.246 23 V C 2.567 178.625 176.094 -0.061 0.000 1.049 23 V CA 1.927 64.186 62.300 -0.067 0.000 1.024 23 V CB -0.776 31.003 31.823 -0.072 0.000 0.648 23 V HN 0.566 nan 8.190 nan 0.000 0.447 24 L N 0.102 121.271 121.223 -0.090 0.000 2.083 24 L HA -0.163 4.183 4.340 0.009 0.000 0.209 24 L C 2.693 179.535 176.870 -0.046 0.000 1.083 24 L CA 1.595 56.391 54.840 -0.074 0.000 0.752 24 L CB -0.768 41.223 42.059 -0.112 0.000 0.899 24 L HN 0.370 nan 8.230 nan 0.000 0.433 25 A N -0.444 122.349 122.820 -0.045 0.000 1.930 25 A HA -0.228 4.097 4.320 0.009 0.000 0.217 25 A C 2.276 179.847 177.584 -0.023 0.000 1.175 25 A CA 1.686 53.705 52.037 -0.030 0.000 0.627 25 A CB -0.378 18.606 19.000 -0.027 0.000 0.815 25 A HN 0.475 nan 8.150 nan 0.000 0.443 26 E N -0.423 119.762 120.200 -0.024 0.000 2.158 26 E HA -0.097 4.258 4.350 0.009 0.000 0.191 26 E C 2.074 178.666 176.600 -0.012 0.000 0.982 26 E CA 0.614 57.004 56.400 -0.017 0.000 0.823 26 E CB 0.006 29.696 29.700 -0.016 0.000 0.766 26 E HN 0.602 nan 8.360 nan 0.000 0.468 27 R N -0.532 119.961 120.500 -0.012 0.000 2.223 27 R HA 0.221 4.567 4.340 0.009 0.000 0.198 27 R C 0.276 176.574 176.300 -0.005 0.000 0.984 27 R CA 0.677 56.775 56.100 -0.003 0.000 1.018 27 R CB 0.787 31.090 30.300 0.006 0.000 0.945 27 R HN -0.032 nan 8.270 nan 0.000 0.479 28 A N 1.410 124.224 122.820 -0.011 0.000 3.307 28 A HA 0.265 4.591 4.320 0.009 0.000 0.289 28 A C -2.154 175.422 177.584 -0.014 0.000 1.138 28 A CA -0.996 51.034 52.037 -0.012 0.000 0.860 28 A CB 0.700 19.695 19.000 -0.009 0.000 1.318 28 A HN -0.086 nan 8.150 nan 0.000 0.551 29 P HA -0.157 nan 4.420 nan 0.000 0.218 29 P C 1.663 178.956 177.300 -0.011 0.000 1.148 29 P CA 1.996 65.088 63.100 -0.013 0.000 0.822 29 P CB 0.152 31.845 31.700 -0.012 0.000 0.784 30 G N 0.914 109.707 108.800 -0.011 0.000 2.453 30 G HA2 -0.091 3.875 3.960 0.009 0.000 0.215 30 G HA3 -0.091 3.875 3.960 0.009 0.000 0.215 30 G C -1.379 173.518 174.900 -0.006 0.000 1.201 30 G CA 0.422 45.517 45.100 -0.009 0.000 0.784 30 G HN 0.342 nan 8.290 nan 0.000 0.545 31 P HA 0.372 nan 4.420 nan 0.000 0.264 31 P C -0.067 177.231 177.300 -0.004 0.000 1.183 31 P CA -0.013 63.088 63.100 0.001 0.000 0.763 31 P CB 0.886 32.589 31.700 0.005 0.000 0.807 32 A N 3.066 125.884 122.820 -0.003 0.000 2.407 32 A HA 0.360 4.686 4.320 0.009 0.000 0.248 32 A C -0.240 177.317 177.584 -0.044 0.000 1.082 32 A CA -0.133 51.891 52.037 -0.023 0.000 0.785 32 A CB 0.268 19.254 19.000 -0.025 0.000 1.020 32 A HN 0.390 nan 8.150 nan 0.000 0.489 33 V N 3.322 123.202 119.914 -0.056 0.000 2.376 33 V HA 0.262 4.387 4.120 0.009 0.000 0.287 33 V C -0.344 175.689 176.094 -0.101 0.000 1.015 33 V CA -0.488 61.778 62.300 -0.057 0.000 0.834 33 V CB 1.430 33.250 31.823 -0.005 0.000 1.001 33 V HN 0.623 nan 8.190 nan 0.000 0.428 34 V N 3.860 123.621 119.914 -0.254 0.000 2.385 34 V HA 0.228 4.354 4.120 0.009 0.000 0.269 34 V C 0.278 176.300 176.094 -0.121 0.000 1.043 34 V CA -0.382 61.727 62.300 -0.318 0.000 0.906 34 V CB 1.427 32.737 31.823 -0.853 0.000 0.995 34 V HN 0.875 nan 8.190 nan 0.000 0.467 35 D N 5.639 126.015 120.400 -0.040 0.000 2.359 35 D HA 0.197 4.842 4.640 0.009 0.000 0.250 35 D C 0.215 176.475 176.300 -0.067 0.000 1.264 35 D CA 0.201 54.193 54.000 -0.013 0.000 0.911 35 D CB 0.580 41.394 40.800 0.024 0.000 1.056 35 D HN 0.506 nan 8.370 nan 0.000 0.499 36 L N 3.192 124.329 121.223 -0.143 0.000 3.366 36 L HA 0.305 4.651 4.340 0.009 0.000 0.304 36 L C 1.781 178.451 176.870 -0.333 0.000 1.292 36 L CA -0.410 54.349 54.840 -0.135 0.000 1.012 36 L CB 0.497 42.537 42.059 -0.032 0.000 1.414 36 L HN 0.367 nan 8.230 nan 0.000 0.603 37 A N -0.782 121.667 122.820 -0.618 0.000 2.186 37 A HA -0.141 4.185 4.320 0.009 0.000 0.219 37 A C 1.408 178.464 177.584 -0.880 0.000 1.159 37 A CA 1.209 52.639 52.037 -1.011 0.000 0.680 37 A CB -0.509 17.787 19.000 -1.175 0.000 0.787 37 A HN 0.546 nan 8.150 nan 0.000 0.467 38 H N -2.092 116.895 119.070 -0.140 0.000 2.662 38 H HA 0.447 5.009 4.556 0.009 0.000 0.268 38 H C 1.571 176.848 175.328 -0.086 0.000 1.152 38 H CA 0.472 56.476 56.048 -0.074 0.000 1.072 38 H CB 0.022 29.774 29.762 -0.016 0.000 1.660 38 H HN 0.480 nan 8.280 nan 0.000 0.584 39 A N 0.910 123.682 122.820 -0.079 0.000 2.072 39 A HA 0.148 4.473 4.320 0.009 0.000 0.216 39 A C 1.033 178.574 177.584 -0.072 0.000 1.156 39 A CA 0.272 52.275 52.037 -0.058 0.000 0.701 39 A CB 0.038 18.997 19.000 -0.069 0.000 0.816 39 A HN 0.164 nan 8.150 nan 0.000 0.458 40 L N 1.377 122.530 121.223 -0.116 0.000 2.309 40 L HA 0.365 4.710 4.340 0.009 0.000 0.282 40 L C -2.395 174.420 176.870 -0.091 0.000 1.036 40 L CA -2.299 52.471 54.840 -0.116 0.000 0.806 40 L CB 1.624 43.578 42.059 -0.176 0.000 1.220 40 L HN 0.049 nan 8.230 nan 0.000 0.429 41 P HA 0.249 nan 4.420 nan 0.000 0.280 41 P C -2.701 174.564 177.300 -0.059 0.000 1.244 41 P CA -1.640 61.435 63.100 -0.041 0.000 0.784 41 P CB 0.776 32.466 31.700 -0.017 0.000 0.913 42 P HA 0.141 nan 4.420 nan 0.000 0.281 42 P C -0.296 176.982 177.300 -0.036 0.000 1.249 42 P CA -0.080 62.989 63.100 -0.051 0.000 0.810 42 P CB 0.633 32.316 31.700 -0.029 0.000 1.008 43 Q N -0.294 119.482 119.800 -0.041 0.000 2.453 43 Q HA -0.203 4.143 4.340 0.009 0.000 0.294 43 Q C -0.350 175.635 176.000 -0.026 0.000 1.295 43 Q CA 0.965 56.750 55.803 -0.029 0.000 0.853 43 Q CB -1.651 27.077 28.738 -0.016 0.000 1.193 43 Q HN 0.545 nan 8.270 nan 0.000 0.461 44 D N -0.383 119.995 120.400 -0.037 0.000 3.036 44 D HA 0.084 4.729 4.640 0.009 0.000 0.244 44 D C 0.042 176.315 176.300 -0.044 0.000 1.337 44 D CA -0.354 53.630 54.000 -0.028 0.000 0.829 44 D CB 0.305 41.097 40.800 -0.012 0.000 1.478 44 D HN 0.109 nan 8.370 nan 0.000 0.570 45 L N 2.228 123.417 121.223 -0.057 0.000 2.042 45 L HA -0.056 4.290 4.340 0.009 0.000 0.210 45 L C 2.240 179.068 176.870 -0.070 0.000 1.076 45 L CA 1.850 56.642 54.840 -0.080 0.000 0.749 45 L CB -0.160 41.850 42.059 -0.080 0.000 0.893 45 L HN 0.260 nan 8.230 nan 0.000 0.432 46 R N -0.999 119.471 120.500 -0.049 0.000 2.073 46 R HA -0.186 4.159 4.340 0.009 0.000 0.234 46 R C 2.386 178.683 176.300 -0.004 0.000 1.134 46 R CA 1.650 57.725 56.100 -0.041 0.000 0.952 46 R CB -0.531 29.739 30.300 -0.050 0.000 0.850 46 R HN 0.345 nan 8.270 nan 0.000 0.433 47 R N 0.785 121.289 120.500 0.007 0.000 2.092 47 R HA -0.043 4.303 4.340 0.009 0.000 0.231 47 R C 2.213 178.560 176.300 0.079 0.000 1.119 47 R CA 1.279 57.420 56.100 0.068 0.000 0.970 47 R CB -0.163 30.166 30.300 0.048 0.000 0.864 47 R HN 0.226 nan 8.270 nan 0.000 0.440 48 A N 0.524 123.339 122.820 -0.009 0.000 1.898 48 A HA -0.054 4.272 4.320 0.009 0.000 0.216 48 A C 2.314 179.846 177.584 -0.085 0.000 1.181 48 A CA 1.514 53.512 52.037 -0.066 0.000 0.620 48 A CB -0.744 18.181 19.000 -0.125 0.000 0.819 48 A HN 0.498 nan 8.150 nan 0.000 0.442 49 A N -1.358 121.415 122.820 -0.079 0.000 1.933 49 A HA -0.085 4.241 4.320 0.009 0.000 0.218 49 A C 2.125 179.703 177.584 -0.009 0.000 1.175 49 A CA 1.651 53.632 52.037 -0.093 0.000 0.628 49 A CB -0.767 18.171 19.000 -0.102 0.000 0.814 49 A HN 0.795 nan 8.150 nan 0.000 0.444 50 Y N 0.714 120.988 120.300 -0.042 0.000 2.200 50 Y HA -0.024 4.530 4.550 0.007 0.000 0.290 50 Y C 2.542 178.498 175.900 0.094 0.000 1.137 50 Y CA 1.062 59.178 58.100 0.027 0.000 1.163 50 Y CB -0.693 37.760 38.460 -0.011 0.000 0.988 50 Y HN 0.285 nan 8.280 nan 0.000 0.518 51 A N 0.837 123.499 122.820 -0.262 0.000 1.908 51 A HA -0.187 4.139 4.320 0.009 0.000 0.218 51 A C 2.333 179.765 177.584 -0.253 0.000 1.181 51 A CA 2.057 53.908 52.037 -0.311 0.000 0.627 51 A CB -1.224 17.712 19.000 -0.107 0.000 0.818 51 A HN 0.583 nan 8.150 nan 0.000 0.445 52 L N -2.270 118.861 121.223 -0.153 0.000 2.056 52 L HA -0.136 4.210 4.340 0.009 0.000 0.207 52 L C 2.473 179.281 176.870 -0.103 0.000 1.078 52 L CA 1.465 56.244 54.840 -0.102 0.000 0.749 52 L CB -0.557 41.474 42.059 -0.047 0.000 0.901 52 L HN 0.497 nan 8.230 nan 0.000 0.433 53 F N 1.098 120.908 119.950 -0.234 0.000 2.126 53 F HA -0.264 4.269 4.527 0.011 0.000 0.299 53 F C 2.527 178.202 175.800 -0.209 0.000 1.096 53 F CA 2.052 59.936 58.000 -0.193 0.000 1.255 53 F CB -0.114 38.803 39.000 -0.137 0.000 0.997 53 F HN 0.103 nan 8.300 nan 0.000 0.479 54 E N -0.297 119.690 120.200 -0.355 0.000 2.112 54 E HA -0.087 4.268 4.350 0.009 0.000 0.190 54 E C 2.193 178.696 176.600 -0.162 0.000 0.979 54 E CA 0.836 57.042 56.400 -0.323 0.000 0.814 54 E CB -0.223 29.279 29.700 -0.330 0.000 0.762 54 E HN 0.430 nan 8.360 nan 0.000 0.460 55 A N 0.919 123.641 122.820 -0.164 0.000 1.930 55 A HA -0.064 4.262 4.320 0.009 0.000 0.215 55 A C 2.065 179.579 177.584 -0.117 0.000 1.176 55 A CA 0.655 52.650 52.037 -0.071 0.000 0.632 55 A CB -0.570 18.369 19.000 -0.100 0.000 0.819 55 A HN 0.354 nan 8.150 nan 0.000 0.445 56 L N 0.710 121.756 121.223 -0.295 0.000 2.010 56 L HA -0.161 4.185 4.340 0.009 0.000 0.219 56 L C -0.828 175.622 176.870 -0.700 0.000 1.077 56 L CA 2.760 57.251 54.840 -0.582 0.000 0.773 56 L CB -1.303 40.381 42.059 -0.625 0.000 0.892 56 L HN 0.188 nan 8.230 nan 0.000 0.436 57 P HA -0.185 nan 4.420 nan 0.000 0.220 57 P C 0.758 177.866 177.300 -0.320 0.000 1.144 57 P CA 1.563 64.445 63.100 -0.363 0.000 0.800 57 P CB -0.170 31.263 31.700 -0.444 0.000 0.772 58 Y N -2.262 117.953 120.300 -0.142 0.000 2.511 58 Y HA 0.120 4.672 4.550 0.003 0.000 0.279 58 Y C 0.934 176.784 175.900 -0.083 0.000 1.157 58 Y CA -0.386 57.671 58.100 -0.071 0.000 1.300 58 Y CB -0.308 38.108 38.460 -0.073 0.000 1.052 58 Y HN -0.130 nan 8.280 nan 0.000 0.529 59 L N 2.883 124.062 121.223 -0.073 0.000 2.350 59 L HA 0.285 4.630 4.340 0.009 0.000 0.275 59 L C -2.066 174.913 176.870 0.182 0.000 1.099 59 L CA -2.349 52.363 54.840 -0.214 0.000 0.808 59 L CB 0.141 41.845 42.059 -0.592 0.000 1.149 59 L HN -0.128 nan 8.230 nan 0.000 0.442 60 P HA 0.051 nan 4.420 nan 0.000 0.271 60 P C -0.694 176.691 177.300 0.142 0.000 1.216 60 P CA -0.408 62.776 63.100 0.140 0.000 0.771 60 P CB 0.468 32.233 31.700 0.108 0.000 0.864 61 E N 1.101 121.237 120.200 -0.107 0.000 2.442 61 E HA 0.176 4.532 4.350 0.009 0.000 0.262 61 E C 1.270 177.700 176.600 -0.283 0.000 1.004 61 E CA 0.885 56.970 56.400 -0.526 0.000 0.928 61 E CB -0.238 29.159 29.700 -0.505 0.000 0.937 61 E HN 0.813 nan 8.360 nan 0.000 0.446 62 G N 1.678 110.282 108.800 -0.328 0.000 2.225 62 G HA2 -0.332 3.634 3.960 0.009 0.000 0.254 62 G HA3 -0.332 3.634 3.960 0.009 0.000 0.254 62 G C 0.448 175.349 174.900 0.001 0.000 0.988 62 G CA -0.016 45.009 45.100 -0.126 0.000 0.625 62 G HN 0.843 nan 8.290 nan 0.000 0.527 63 A N -0.103 122.776 122.820 0.098 0.000 2.483 63 A HA 0.556 4.882 4.320 0.009 0.000 0.238 63 A C 0.692 178.352 177.584 0.126 0.000 1.070 63 A CA 0.698 52.836 52.037 0.168 0.000 0.770 63 A CB 0.687 19.783 19.000 0.160 0.000 1.008 63 A HN 1.175 nan 8.150 nan 0.000 0.497 64 V N 3.549 123.552 119.914 0.150 0.000 2.353 64 V HA 0.159 4.285 4.120 0.009 0.000 0.264 64 V C 0.033 176.212 176.094 0.141 0.000 1.049 64 V CA -0.304 62.058 62.300 0.103 0.000 0.896 64 V CB 0.878 32.768 31.823 0.111 0.000 1.025 64 V HN 0.546 nan 8.190 nan 0.000 0.475 65 V N 7.192 127.131 119.914 0.043 0.000 2.356 65 V HA 0.210 4.336 4.120 0.009 0.000 0.258 65 V C -0.001 176.229 176.094 0.225 0.000 1.065 65 V CA -0.216 62.152 62.300 0.113 0.000 0.935 65 V CB 0.939 32.755 31.823 -0.011 0.000 1.061 65 V HN 0.647 nan 8.190 nan 0.000 0.484 66 L N 5.760 127.139 121.223 0.260 0.000 2.264 66 L HA 0.795 5.141 4.340 0.009 0.000 0.289 66 L C 0.311 177.338 176.870 0.261 0.000 1.044 66 L CA -0.096 54.899 54.840 0.259 0.000 0.807 66 L CB 1.055 43.232 42.059 0.197 0.000 1.192 66 L HN 0.595 nan 8.230 nan 0.000 0.425 67 A N 5.681 128.597 122.820 0.161 0.000 2.293 67 A HA 0.660 4.986 4.320 0.009 0.000 0.312 67 A C -1.009 176.371 177.584 -0.341 0.000 1.309 67 A CA -0.532 51.469 52.037 -0.059 0.000 0.839 67 A CB 0.791 19.666 19.000 -0.208 0.000 1.155 67 A HN 0.500 nan 8.150 nan 0.000 0.501 68 V N 4.289 124.099 119.914 -0.174 0.000 2.348 68 V HA 0.473 4.599 4.120 0.009 0.000 0.270 68 V C 0.021 175.968 176.094 -0.245 0.000 1.037 68 V CA -0.016 62.168 62.300 -0.194 0.000 0.872 68 V CB 0.655 32.678 31.823 0.333 0.000 1.002 68 V HN 0.680 nan 8.190 nan 0.000 0.464 77 R N 0.894 121.426 120.500 0.054 0.000 2.673 77 R HA 0.497 4.843 4.340 0.009 0.000 0.281 77 R C -0.147 176.206 176.300 0.088 0.000 0.991 77 R CA -0.721 55.421 56.100 0.071 0.000 0.896 77 R CB 2.053 32.401 30.300 0.081 0.000 1.201 77 R HN 1.056 nan 8.270 nan 0.000 0.457 78 R N 0.581 121.135 120.500 0.090 0.000 2.707 78 R HA 0.637 4.983 4.340 0.009 0.000 0.270 78 R C -0.408 175.985 176.300 0.155 0.000 1.083 78 R CA -0.399 55.758 56.100 0.094 0.000 1.182 78 R CB 0.530 30.880 30.300 0.083 0.000 1.084 78 R HN 0.514 nan 8.270 nan 0.000 0.528 79 A N 1.636 124.543 122.820 0.145 0.000 2.324 79 A HA 0.595 4.921 4.320 0.009 0.000 0.330 79 A C -0.207 177.527 177.584 0.250 0.000 1.165 79 A CA -0.593 51.596 52.037 0.255 0.000 0.813 79 A CB 1.315 20.355 19.000 0.066 0.000 1.197 79 A HN 0.763 nan 8.150 nan 0.000 0.484 80 V N -1.930 118.193 119.914 0.349 0.000 3.160 80 V HA 0.997 5.122 4.120 0.009 0.000 0.310 80 V C -0.197 176.116 176.094 0.366 0.000 1.181 80 V CA -0.496 61.991 62.300 0.311 0.000 1.047 80 V CB 1.352 33.346 31.823 0.284 0.000 1.068 80 V HN 1.899 nan 8.190 nan 0.000 0.441 81 A N 0.779 123.800 122.820 0.334 0.000 2.371 81 A HA 1.048 5.374 4.320 0.009 0.000 0.311 81 A C -0.251 177.537 177.584 0.340 0.000 1.068 81 A CA -0.215 52.029 52.037 0.345 0.000 0.744 81 A CB 1.539 20.720 19.000 0.301 0.000 1.239 81 A HN 2.454 nan 8.150 nan 0.000 0.435 82 A N 1.873 124.899 122.820 0.344 0.000 2.414 82 A HA 0.768 5.094 4.320 0.009 0.000 0.306 82 A C -1.120 176.662 177.584 0.331 0.000 1.054 82 A CA -0.446 51.743 52.037 0.253 0.000 0.724 82 A CB 0.955 20.032 19.000 0.128 0.000 1.267 82 A HN 0.862 nan 8.150 nan 0.000 0.418 83 L N 2.425 123.780 121.223 0.219 0.000 2.325 83 L HA 0.751 5.096 4.340 0.009 0.000 0.281 83 L C 0.670 177.631 176.870 0.151 0.000 1.004 83 L CA -0.295 54.660 54.840 0.193 0.000 0.823 83 L CB 1.676 43.847 42.059 0.187 0.000 1.236 83 L HN 0.934 nan 8.230 nan 0.000 0.415 84 G N 1.535 110.444 108.800 0.182 0.000 3.039 84 G HA2 0.308 4.274 3.960 0.009 0.000 0.202 84 G HA3 0.308 4.274 3.960 0.009 0.000 0.202 84 G C 0.260 175.187 174.900 0.045 0.000 1.151 84 G CA -0.366 44.828 45.100 0.157 0.000 0.836 84 G HN 0.414 nan 8.290 nan 0.000 0.598 85 R N -1.213 119.284 120.500 -0.004 0.000 2.096 85 R HA 0.106 4.452 4.340 0.009 0.000 0.235 85 R C 0.459 176.469 176.300 -0.484 0.000 1.127 85 R CA 0.954 56.848 56.100 -0.342 0.000 0.968 85 R CB -0.054 29.858 30.300 -0.647 0.000 0.861 85 R HN 0.453 nan 8.270 nan 0.000 0.440 86 W N -1.100 120.142 121.300 -0.097 0.000 2.671 86 W HA 0.413 5.077 4.660 0.007 0.000 0.360 86 W C -0.428 175.816 176.519 -0.459 0.000 1.128 86 W CA -0.729 56.435 57.345 -0.302 0.000 1.184 86 W CB 1.147 30.348 29.460 -0.432 0.000 1.415 86 W HN -0.248 nan 8.180 nan 0.000 0.604 87 T N 1.704 116.104 114.554 -0.256 0.000 2.823 87 T HA 0.490 4.845 4.350 0.009 0.000 0.279 87 T C -1.262 173.185 174.700 -0.422 0.000 0.998 87 T CA -0.245 61.725 62.100 -0.217 0.000 0.994 87 T CB 0.817 69.669 68.868 -0.026 0.000 0.960 87 T HN 0.044 nan 8.240 nan 0.000 0.448 88 Y N 0.799 121.130 120.300 0.050 0.000 2.393 88 Y HA 0.662 5.217 4.550 0.009 0.000 0.341 88 Y C -0.241 175.697 175.900 0.065 0.000 0.988 88 Y CA -1.158 56.868 58.100 -0.123 0.000 1.078 88 Y CB 1.621 39.774 38.460 -0.511 0.000 1.203 88 Y HN 0.263 nan 8.280 nan 0.000 0.453 89 V N 2.434 122.532 119.914 0.307 0.000 2.524 89 V HA 0.918 5.044 4.120 0.009 0.000 0.297 89 V C -0.067 176.301 176.094 0.456 0.000 1.035 89 V CA -0.328 62.203 62.300 0.385 0.000 0.867 89 V CB 1.219 33.228 31.823 0.309 0.000 1.004 89 V HN 1.041 nan 8.190 nan 0.000 0.426 90 G N 5.599 114.701 108.800 0.504 0.000 2.340 90 G HA2 0.546 4.512 3.960 0.009 0.000 0.299 90 G HA3 0.546 4.512 3.960 0.009 0.000 0.299 90 G C -3.483 171.598 174.900 0.302 0.000 1.291 90 G CA -0.650 44.536 45.100 0.144 0.000 0.841 90 G HN 0.459 nan 8.290 nan 0.000 0.500 91 P HA 0.242 nan 4.420 nan 0.000 0.275 91 P C -1.018 176.389 177.300 0.179 0.000 1.228 91 P CA 0.108 63.333 63.100 0.207 0.000 0.786 91 P CB 1.695 33.431 31.700 0.061 0.000 0.927 92 D N 2.438 122.968 120.400 0.217 0.000 2.896 92 D HA 0.027 4.672 4.640 0.009 0.000 0.240 92 D C 0.436 176.814 176.300 0.130 0.000 1.193 92 D CA -0.181 53.952 54.000 0.222 0.000 0.983 92 D CB -1.081 39.848 40.800 0.215 0.000 1.074 92 D HN 0.211 nan 8.370 nan 0.000 0.496 93 N N 0.707 119.441 118.700 0.058 0.000 2.238 93 N HA 0.176 4.922 4.740 0.009 0.000 0.235 93 N C 1.221 176.714 175.510 -0.029 0.000 1.209 93 N CA 0.054 53.111 53.050 0.011 0.000 0.879 93 N CB 0.484 38.959 38.487 -0.019 0.000 1.136 93 N HN 0.213 nan 8.380 nan 0.000 0.517 94 G N 0.570 109.359 108.800 -0.019 0.000 2.176 94 G HA2 -0.330 3.636 3.960 0.009 0.000 0.253 94 G HA3 -0.330 3.636 3.960 0.009 0.000 0.253 94 G C 0.689 175.468 174.900 -0.201 0.000 0.979 94 G CA 0.377 45.443 45.100 -0.057 0.000 0.641 94 G HN 0.372 nan 8.290 nan 0.000 0.530 95 L N -0.075 120.955 121.223 -0.322 0.000 2.043 95 L HA 0.173 4.519 4.340 0.009 0.000 0.212 95 L C 2.194 178.705 176.870 -0.599 0.000 1.075 95 L CA 2.557 57.103 54.840 -0.489 0.000 0.752 95 L CB -0.564 41.074 42.059 -0.702 0.000 0.891 95 L HN 0.215 nan 8.230 nan 0.000 0.432 96 F N -0.641 118.905 119.950 -0.673 0.000 2.773 96 F HA 0.081 4.613 4.527 0.008 0.000 0.304 96 F C 2.159 177.325 175.800 -1.057 0.000 1.129 96 F CA 0.548 57.858 58.000 -1.150 0.000 1.378 96 F CB -1.472 36.222 39.000 -2.177 0.000 1.095 96 F HN -0.001 nan 8.300 nan 0.000 0.565 97 T N 0.751 115.078 114.554 -0.378 0.000 2.624 97 T HA -0.244 4.111 4.350 0.009 0.000 0.268 97 T C 2.240 176.922 174.700 -0.031 0.000 1.041 97 T CA 1.668 63.717 62.100 -0.085 0.000 1.159 97 T CB -0.424 68.419 68.868 -0.042 0.000 0.863 97 T HN 0.272 nan 8.240 nan 0.000 0.434 98 L N 0.501 121.677 121.223 -0.078 0.000 2.109 98 L HA 0.029 4.375 4.340 0.009 0.000 0.207 98 L C 3.097 180.060 176.870 0.155 0.000 1.086 98 L CA 0.943 55.763 54.840 -0.033 0.000 0.760 98 L CB -0.770 41.193 42.059 -0.161 0.000 0.910 98 L HN 0.245 nan 8.230 nan 0.000 0.437 99 A N -0.099 122.752 122.820 0.051 0.000 1.908 99 A HA -0.221 4.104 4.320 0.009 0.000 0.218 99 A C 1.889 179.562 177.584 0.149 0.000 1.181 99 A CA 1.400 53.471 52.037 0.057 0.000 0.627 99 A CB -0.799 18.143 19.000 -0.096 0.000 0.818 99 A HN 0.530 nan 8.150 nan 0.000 0.445 100 W N -0.090 121.209 121.300 -0.003 0.000 2.611 100 W HA 0.077 4.742 4.660 0.009 0.000 0.251 100 W C 1.713 178.264 176.519 0.052 0.000 1.265 100 W CA 0.199 57.526 57.345 -0.031 0.000 1.295 100 W CB -0.934 28.468 29.460 -0.097 0.000 1.129 100 W HN 0.304 nan 8.180 nan 0.000 0.630 101 L N -0.637 120.756 121.223 0.284 0.000 2.179 101 L HA -0.123 4.223 4.340 0.009 0.000 0.208 101 L C 2.181 179.194 176.870 0.239 0.000 1.096 101 L CA 0.810 55.779 54.840 0.215 0.000 0.779 101 L CB -0.690 41.465 42.059 0.159 0.000 0.922 101 L HN -0.109 nan 8.230 nan 0.000 0.443 102 L N -0.932 120.465 121.223 0.291 0.000 2.270 102 L HA -0.006 4.340 4.340 0.009 0.000 0.210 102 L C 0.310 177.361 176.870 0.301 0.000 1.104 102 L CA 0.585 55.584 54.840 0.266 0.000 0.804 102 L CB 0.010 42.194 42.059 0.208 0.000 0.937 102 L HN 0.167 nan 8.230 nan 0.000 0.450 103 D N -0.241 120.374 120.400 0.358 0.000 2.517 103 D HA 0.221 4.867 4.640 0.009 0.000 0.263 103 D C -2.598 173.887 176.300 0.307 0.000 1.233 103 D CA -1.956 52.281 54.000 0.395 0.000 0.849 103 D CB 1.105 42.312 40.800 0.679 0.000 1.261 103 D HN -0.196 nan 8.370 nan 0.000 0.516 104 P HA 0.152 nan 4.420 nan 0.000 0.261 104 P C -2.440 174.839 177.300 -0.035 0.000 1.203 104 P CA -0.724 62.400 63.100 0.041 0.000 0.767 104 P CB 0.336 32.055 31.700 0.032 0.000 0.785 105 P HA 0.116 nan 4.420 nan 0.000 0.266 105 P C 0.808 178.022 177.300 -0.143 0.000 1.195 105 P CA 0.152 63.126 63.100 -0.210 0.000 0.768 105 P CB 0.720 32.094 31.700 -0.543 0.000 0.838 106 R N 1.621 122.079 120.500 -0.070 0.000 2.156 106 R HA 0.172 4.518 4.340 0.009 0.000 0.207 106 R C 0.636 176.881 176.300 -0.091 0.000 1.040 106 R CA 0.673 56.736 56.100 -0.061 0.000 1.013 106 R CB 0.257 30.546 30.300 -0.019 0.000 0.931 106 R HN 0.476 nan 8.270 nan 0.000 0.465 107 R N -0.825 119.620 120.500 -0.092 0.000 2.774 107 R HA 0.636 4.982 4.340 0.009 0.000 0.272 107 R C -1.623 174.537 176.300 -0.234 0.000 1.000 107 R CA -0.677 55.314 56.100 -0.183 0.000 0.906 107 R CB 2.384 32.619 30.300 -0.109 0.000 1.227 107 R HN 0.047 nan 8.270 nan 0.000 0.468 108 A N 1.603 124.133 122.820 -0.483 0.000 2.539 108 A HA 0.854 5.180 4.320 0.009 0.000 0.296 108 A C -1.639 175.529 177.584 -0.693 0.000 1.073 108 A CA -0.557 51.265 52.037 -0.359 0.000 0.700 108 A CB 1.240 20.096 19.000 -0.240 0.000 1.296 108 A HN 0.493 nan 8.150 nan 0.000 0.405 109 F N 0.206 120.177 119.950 0.035 0.000 2.588 109 F HA 0.569 5.101 4.527 0.009 0.000 0.310 109 F C -0.346 175.486 175.800 0.053 0.000 1.082 109 F CA -0.724 57.298 58.000 0.035 0.000 0.929 109 F CB 2.137 41.157 39.000 0.033 0.000 1.254 109 F HN 0.526 nan 8.300 nan 0.000 0.455 110 L N 3.854 125.201 121.223 0.208 0.000 2.305 110 L HA 0.509 4.854 4.340 0.009 0.000 0.281 110 L C -1.022 175.925 176.870 0.128 0.000 1.085 110 L CA -0.132 54.792 54.840 0.140 0.000 0.813 110 L CB 0.548 42.660 42.059 0.088 0.000 1.157 110 L HN 0.492 nan 8.230 nan 0.000 0.436 111 L N 5.629 126.914 121.223 0.103 0.000 2.261 111 L HA 0.430 4.776 4.340 0.009 0.000 0.289 111 L C 0.328 177.201 176.870 0.005 0.000 1.059 111 L CA -0.215 54.654 54.840 0.049 0.000 0.816 111 L CB 0.656 42.744 42.059 0.048 0.000 1.191 111 L HN 0.715 nan 8.230 nan 0.000 0.431 135 R N -0.106 120.384 120.500 -0.016 0.000 2.193 135 R HA -0.004 4.341 4.340 0.009 0.000 0.229 135 R C 0.735 177.150 176.300 0.191 0.000 1.110 135 R CA 1.902 58.082 56.100 0.134 0.000 0.988 135 R CB -0.242 30.042 30.300 -0.026 0.000 0.871 135 R HN 0.316 nan 8.270 nan 0.000 0.458 136 D N 0.945 121.401 120.400 0.093 0.000 2.371 136 D HA -0.026 4.620 4.640 0.009 0.000 0.221 136 D C 1.703 178.006 176.300 0.006 0.000 0.986 136 D CA 0.618 54.703 54.000 0.140 0.000 0.899 136 D CB 0.338 41.202 40.800 0.106 0.000 0.902 136 D HN 0.151 nan 8.370 nan 0.000 0.530 137 V N 0.494 120.292 119.914 -0.194 0.000 2.719 137 V HA -0.163 3.962 4.120 0.009 0.000 0.252 137 V C 1.897 177.864 176.094 -0.213 0.000 1.065 137 V CA 0.959 63.093 62.300 -0.276 0.000 1.086 137 V CB -0.512 31.041 31.823 -0.449 0.000 0.700 137 V HN 0.034 nan 8.190 nan 0.000 0.467 138 F N 1.297 121.307 119.950 0.100 0.000 2.060 138 F HA -0.013 4.520 4.527 0.010 0.000 0.295 138 F C 2.565 178.400 175.800 0.059 0.000 1.120 138 F CA 1.223 59.283 58.000 0.100 0.000 1.205 138 F CB -1.525 37.554 39.000 0.132 0.000 0.986 138 F HN 0.081 nan 8.300 nan 0.000 0.470 139 A N 0.645 123.595 122.820 0.216 0.000 1.892 139 A HA -0.179 4.147 4.320 0.009 0.000 0.218 139 A C -0.011 177.606 177.584 0.054 0.000 1.188 139 A CA 2.061 54.134 52.037 0.061 0.000 0.631 139 A CB -2.123 16.865 19.000 -0.020 0.000 0.822 139 A HN 0.253 nan 8.150 nan 0.000 0.447 140 P HA -0.132 nan 4.420 nan 0.000 0.215 140 P C 1.748 179.090 177.300 0.069 0.000 1.153 140 P CA 1.962 65.089 63.100 0.044 0.000 0.853 140 P CB -0.113 31.600 31.700 0.022 0.000 0.788 141 A N -0.090 122.774 122.820 0.074 0.000 1.898 141 A HA -0.099 4.227 4.320 0.009 0.000 0.216 141 A C 2.316 179.980 177.584 0.134 0.000 1.181 141 A CA 2.035 54.121 52.037 0.082 0.000 0.620 141 A CB -1.609 17.452 19.000 0.103 0.000 0.819 141 A HN 0.184 nan 8.150 nan 0.000 0.442 142 A N -0.086 122.814 122.820 0.134 0.000 1.902 142 A HA 0.145 4.471 4.320 0.009 0.000 0.217 142 A C 2.506 180.144 177.584 0.090 0.000 1.181 142 A CA 2.144 54.251 52.037 0.117 0.000 0.623 142 A CB -1.020 18.037 19.000 0.095 0.000 0.818 142 A HN 1.044 nan 8.150 nan 0.000 0.443 143 A N -0.856 122.008 122.820 0.073 0.000 1.877 143 A HA -0.193 4.133 4.320 0.009 0.000 0.216 143 A C 2.000 179.625 177.584 0.069 0.000 1.186 143 A CA 2.103 54.171 52.037 0.051 0.000 0.620 143 A CB -0.999 18.021 19.000 0.034 0.000 0.822 143 A HN 0.802 nan 8.150 nan 0.000 0.443 144 H N -0.232 118.839 119.070 0.001 0.000 2.319 144 H HA -0.083 4.479 4.556 0.009 0.000 0.297 144 H C 1.738 177.058 175.328 -0.013 0.000 1.097 144 H CA 2.168 58.210 56.048 -0.010 0.000 1.285 144 H CB -0.210 29.543 29.762 -0.015 0.000 1.368 144 H HN 0.374 nan 8.280 nan 0.000 0.495 145 L N -0.403 120.913 121.223 0.155 0.000 2.156 145 L HA -0.025 4.321 4.340 0.009 0.000 0.208 145 L C 2.830 179.711 176.870 0.019 0.000 1.095 145 L CA 0.672 55.560 54.840 0.081 0.000 0.770 145 L CB -0.467 41.660 42.059 0.113 0.000 0.914 145 L HN 0.438 nan 8.230 nan 0.000 0.439 146 A N 0.128 122.964 122.820 0.028 0.000 1.933 146 A HA -0.126 4.200 4.320 0.009 0.000 0.218 146 A C 2.149 179.724 177.584 -0.015 0.000 1.175 146 A CA 1.250 53.297 52.037 0.018 0.000 0.628 146 A CB -0.560 18.456 19.000 0.025 0.000 0.814 146 A HN 0.387 nan 8.150 nan 0.000 0.444 147 L N -1.270 119.924 121.223 -0.048 0.000 2.552 147 L HA 0.122 4.468 4.340 0.009 0.000 0.227 147 L C 1.686 178.500 176.870 -0.094 0.000 1.146 147 L CA 0.575 55.371 54.840 -0.074 0.000 0.858 147 L CB -0.266 41.732 42.059 -0.100 0.000 0.969 147 L HN 0.602 nan 8.230 nan 0.000 0.451 148 G N 0.325 109.066 108.800 -0.098 0.000 2.136 148 G HA2 -0.265 3.701 3.960 0.009 0.000 0.242 148 G HA3 -0.265 3.701 3.960 0.009 0.000 0.242 148 G C 0.187 175.000 174.900 -0.145 0.000 0.989 148 G CA -0.257 44.788 45.100 -0.092 0.000 0.682 148 G HN 0.206 nan 8.290 nan 0.000 0.522 149 L N 1.825 122.877 121.223 -0.285 0.000 2.452 149 L HA 0.346 4.692 4.340 0.009 0.000 0.267 149 L C -1.004 175.739 176.870 -0.211 0.000 1.188 149 L CA -1.832 52.773 54.840 -0.392 0.000 0.821 149 L CB 0.344 41.853 42.059 -0.916 0.000 1.102 149 L HN 0.007 nan 8.230 nan 0.000 0.470 150 P HA -0.010 nan 4.420 nan 0.000 0.262 150 P C -2.206 175.122 177.300 0.046 0.000 1.182 150 P CA -1.064 62.033 63.100 -0.006 0.000 0.761 150 P CB 0.309 32.005 31.700 -0.006 0.000 0.795 151 P HA -0.162 nan 4.420 nan 0.000 0.218 151 P C 1.035 177.872 177.300 -0.770 0.000 1.149 151 P CA 1.458 64.257 63.100 -0.502 0.000 0.817 151 P CB 0.174 31.432 31.700 -0.737 0.000 0.785 152 E N 0.101 119.991 120.200 -0.517 0.000 2.333 152 E HA -0.096 4.260 4.350 0.009 0.000 0.200 152 E C 2.210 178.715 176.600 -0.159 0.000 1.010 152 E CA 1.414 57.660 56.400 -0.257 0.000 0.841 152 E CB -1.296 28.386 29.700 -0.030 0.000 0.757 152 E HN 0.369 nan 8.360 nan 0.000 0.508 153 G N -0.252 108.457 108.800 -0.152 0.000 2.650 153 G HA2 -0.103 3.863 3.960 0.009 0.000 0.214 153 G HA3 -0.103 3.863 3.960 0.009 0.000 0.214 153 G C 1.295 176.025 174.900 -0.283 0.000 1.136 153 G CA 0.054 45.078 45.100 -0.127 0.000 0.789 153 G HN 0.189 nan 8.290 nan 0.000 0.536 154 L N -0.354 120.650 121.223 -0.365 0.000 2.179 154 L HA 0.327 4.673 4.340 0.009 0.000 0.208 154 L C 1.482 178.283 176.870 -0.115 0.000 1.096 154 L CA 0.788 55.445 54.840 -0.305 0.000 0.779 154 L CB -0.228 41.675 42.059 -0.261 0.000 0.922 154 L HN 0.379 nan 8.230 nan 0.000 0.443 155 G N -1.633 107.140 108.800 -0.045 0.000 2.345 155 G HA2 0.140 4.105 3.960 0.009 0.000 0.285 155 G HA3 0.140 4.105 3.960 0.009 0.000 0.285 155 G C -3.051 171.939 174.900 0.149 0.000 1.297 155 G CA -0.958 44.169 45.100 0.045 0.000 0.875 155 G HN -0.302 nan 8.290 nan 0.000 0.506 156 P HA 0.294 nan 4.420 nan 0.000 0.268 156 P C -0.319 177.094 177.300 0.188 0.000 1.204 156 P CA 0.066 63.251 63.100 0.141 0.000 0.768 156 P CB 0.902 32.645 31.700 0.072 0.000 0.842 157 E N 2.350 122.636 120.200 0.144 0.000 2.354 157 E HA 0.336 4.692 4.350 0.009 0.000 0.269 157 E C -0.681 175.821 176.600 -0.163 0.000 1.036 157 E CA -0.750 55.553 56.400 -0.162 0.000 0.876 157 E CB 0.518 30.080 29.700 -0.230 0.000 1.009 157 E HN 0.256 nan 8.360 nan 0.000 0.416 158 V N 1.074 120.838 119.914 -0.249 0.000 2.962 158 V HA 0.628 4.753 4.120 0.009 0.000 0.313 158 V C -2.676 173.304 176.094 -0.191 0.000 1.099 158 V CA -2.693 59.517 62.300 -0.151 0.000 0.971 158 V CB 1.319 33.092 31.823 -0.083 0.000 1.028 158 V HN 0.647 nan 8.190 nan 0.000 0.430 159 P HA 0.198 nan 4.420 nan 0.000 0.268 159 P C 1.118 178.326 177.300 -0.152 0.000 1.204 159 P CA 0.114 63.133 63.100 -0.134 0.000 0.768 159 P CB 1.043 32.689 31.700 -0.090 0.000 0.842 160 V N 2.140 121.945 119.914 -0.181 0.000 2.594 160 V HA -0.255 3.870 4.120 0.009 0.000 0.253 160 V C 1.640 177.624 176.094 -0.183 0.000 1.069 160 V CA 1.955 64.119 62.300 -0.227 0.000 1.082 160 V CB -1.589 30.083 31.823 -0.251 0.000 0.680 160 V HN 0.631 nan 8.190 nan 0.000 0.469 161 E N 2.398 122.525 120.200 -0.122 0.000 2.265 161 E HA -0.205 4.151 4.350 0.009 0.000 0.196 161 E C 1.919 178.484 176.600 -0.058 0.000 0.996 161 E CA 1.573 57.925 56.400 -0.081 0.000 0.832 161 E CB -0.768 28.897 29.700 -0.058 0.000 0.756 161 E HN 0.766 nan 8.360 nan 0.000 0.491 162 T N -0.821 113.695 114.554 -0.063 0.000 3.129 162 T HA 0.171 4.527 4.350 0.009 0.000 0.251 162 T C 0.805 175.500 174.700 -0.009 0.000 1.117 162 T CA -0.342 61.740 62.100 -0.030 0.000 1.034 162 T CB -0.291 68.560 68.868 -0.028 0.000 0.968 162 T HN 0.036 nan 8.240 nan 0.000 0.526 163 L N 2.324 123.523 121.223 -0.040 0.000 2.455 163 L HA 0.439 4.784 4.340 0.009 0.000 0.272 163 L C 0.982 177.927 176.870 0.126 0.000 1.174 163 L CA -0.800 54.054 54.840 0.022 0.000 0.869 163 L CB 0.182 42.131 42.059 -0.184 0.000 1.130 163 L HN 0.275 nan 8.230 nan 0.000 0.474 164 A N 6.193 129.123 122.820 0.183 0.000 2.511 164 A HA 0.412 4.737 4.320 0.009 0.000 0.242 164 A C -0.048 177.657 177.584 0.203 0.000 1.069 164 A CA -0.164 51.966 52.037 0.155 0.000 0.763 164 A CB 0.139 19.212 19.000 0.121 0.000 1.001 164 A HN 0.698 nan 8.150 nan 0.000 0.498 165 R N 2.169 122.747 120.500 0.130 0.000 2.686 165 R HA 0.454 4.800 4.340 0.009 0.000 0.283 165 R C -1.070 175.261 176.300 0.051 0.000 0.978 165 R CA -0.717 55.454 56.100 0.118 0.000 0.897 165 R CB 1.257 31.629 30.300 0.119 0.000 1.192 165 R HN 0.702 nan 8.270 nan 0.000 0.457 166 L N 3.649 124.884 121.223 0.020 0.000 2.452 166 L HA 0.210 4.555 4.340 0.009 0.000 0.267 166 L C -1.147 175.720 176.870 -0.006 0.000 1.188 166 L CA -1.472 53.364 54.840 -0.008 0.000 0.821 166 L CB 0.527 42.565 42.059 -0.036 0.000 1.102 166 L HN 0.314 nan 8.230 nan 0.000 0.470 167 P HA 0.114 nan 4.420 nan 0.000 0.249 167 P C -0.621 176.663 177.300 -0.027 0.000 1.686 167 P CA 0.330 63.422 63.100 -0.013 0.000 0.873 167 P CB -0.114 31.579 31.700 -0.013 0.000 1.828 168 L N 0.623 121.826 121.223 -0.034 0.000 2.325 168 L HA 0.744 5.090 4.340 0.009 0.000 0.278 168 L C 0.207 177.045 176.870 -0.054 0.000 1.023 168 L CA -0.861 53.946 54.840 -0.055 0.000 0.811 168 L CB 1.986 43.999 42.059 -0.077 0.000 1.249 168 L HN 0.021 nan 8.230 nan 0.000 0.431 169 A N 4.288 127.070 122.820 -0.064 0.000 2.398 169 A HA 0.691 5.017 4.320 0.009 0.000 0.301 169 A C -1.074 176.463 177.584 -0.078 0.000 1.041 169 A CA -0.509 51.494 52.037 -0.057 0.000 0.711 169 A CB 1.209 20.187 19.000 -0.035 0.000 1.240 169 A HN 0.620 nan 8.150 nan 0.000 0.420 170 L N 2.160 123.331 121.223 -0.087 0.000 2.264 170 L HA 0.593 4.939 4.340 0.009 0.000 0.289 170 L C 0.547 177.392 176.870 -0.042 0.000 1.044 170 L CA -0.238 54.546 54.840 -0.093 0.000 0.807 170 L CB 1.512 43.489 42.059 -0.137 0.000 1.192 170 L HN 0.784 nan 8.230 nan 0.000 0.425 171 T N 0.534 115.067 114.554 -0.035 0.000 2.916 171 T HA 0.255 4.611 4.350 0.009 0.000 0.292 171 T C 0.535 175.231 174.700 -0.007 0.000 1.064 171 T CA -0.481 61.609 62.100 -0.016 0.000 1.011 171 T CB 1.663 70.519 68.868 -0.020 0.000 1.152 171 T HN 0.707 nan 8.240 nan 0.000 0.510 172 E N 0.777 120.978 120.200 0.001 0.000 2.489 172 E HA 0.366 4.722 4.350 0.009 0.000 0.193 172 E C 0.947 177.546 176.600 -0.001 0.000 1.057 172 E CA 0.222 56.625 56.400 0.006 0.000 0.866 172 E CB 0.114 29.822 29.700 0.012 0.000 0.916 172 E HN 0.966 nan 8.360 nan 0.000 0.500 173 G N 1.823 110.619 108.800 -0.007 0.000 2.582 173 G HA2 -0.200 3.766 3.960 0.009 0.000 0.222 173 G HA3 -0.200 3.766 3.960 0.009 0.000 0.222 173 G C -1.911 172.986 174.900 -0.005 0.000 1.311 173 G CA -0.323 44.772 45.100 -0.008 0.000 0.915 173 G HN 0.076 nan 8.290 nan 0.000 0.528 174 P HA 0.131 nan 4.420 nan 0.000 0.231 174 P C 0.330 177.624 177.300 -0.009 0.000 1.168 174 P CA 0.963 64.061 63.100 -0.004 0.000 0.779 174 P CB 0.246 31.947 31.700 0.002 0.000 0.844 175 E N 0.230 120.423 120.200 -0.013 0.000 2.175 175 E HA 0.536 4.891 4.350 0.009 0.000 0.278 175 E C 0.212 176.796 176.600 -0.027 0.000 0.969 175 E CA -0.595 55.794 56.400 -0.018 0.000 0.796 175 E CB 1.633 31.324 29.700 -0.016 0.000 1.104 175 E HN 0.108 nan 8.360 nan 0.000 0.395 176 G N 1.984 110.763 108.800 -0.036 0.000 2.911 176 G HA2 0.525 4.491 3.960 0.009 0.000 0.299 176 G HA3 0.525 4.491 3.960 0.009 0.000 0.299 176 G C -1.290 173.574 174.900 -0.059 0.000 1.283 176 G CA -0.642 44.428 45.100 -0.050 0.000 0.805 176 G HN 0.570 nan 8.290 nan 0.000 0.548 177 E N -1.859 118.292 120.200 -0.081 0.000 2.445 177 E HA 0.557 4.912 4.350 0.009 0.000 0.279 177 E C -1.590 174.927 176.600 -0.138 0.000 1.018 177 E CA -0.928 55.416 56.400 -0.092 0.000 0.816 177 E CB 1.875 31.525 29.700 -0.083 0.000 1.356 177 E HN 0.309 nan 8.360 nan 0.000 0.462 178 V N 2.757 122.574 119.914 -0.162 0.000 2.415 178 V HA 0.017 4.143 4.120 0.009 0.000 0.267 178 V C 1.195 177.109 176.094 -0.299 0.000 1.042 178 V CA 0.021 62.157 62.300 -0.273 0.000 1.000 178 V CB 0.526 32.158 31.823 -0.318 0.000 1.015 178 V HN 0.726 nan 8.190 nan 0.000 0.478 179 L N 4.207 125.235 121.223 -0.324 0.000 2.007 179 L HA 0.099 4.445 4.340 0.009 0.000 0.205 179 L C 1.153 177.825 176.870 -0.330 0.000 1.073 179 L CA 1.898 56.569 54.840 -0.282 0.000 0.744 179 L CB 0.563 42.458 42.059 -0.274 0.000 0.898 179 L HN 0.785 nan 8.230 nan 0.000 0.435 180 T N -2.967 111.298 114.554 -0.483 0.000 2.653 180 T HA 0.393 4.748 4.350 0.009 0.000 0.306 180 T C -1.746 172.561 174.700 -0.654 0.000 1.426 180 T CA -0.688 61.145 62.100 -0.444 0.000 1.008 180 T CB 0.715 69.451 68.868 -0.220 0.000 1.692 180 T HN -0.052 nan 8.240 nan 0.000 0.483 181 F N 1.271 121.154 119.950 -0.112 0.000 2.620 181 F HA 0.602 5.134 4.527 0.009 0.000 0.320 181 F C 0.044 175.806 175.800 -0.064 0.000 1.069 181 F CA -0.749 57.203 58.000 -0.081 0.000 0.953 181 F CB 1.584 40.558 39.000 -0.044 0.000 1.322 181 F HN 0.683 nan 8.300 nan 0.000 0.479 182 D N -0.517 119.990 120.400 0.178 0.000 2.494 182 D HA 0.283 4.929 4.640 0.009 0.000 0.259 182 D C 0.865 177.150 176.300 -0.025 0.000 1.109 182 D CA -0.789 53.254 54.000 0.072 0.000 1.040 182 D CB 0.683 41.549 40.800 0.111 0.000 1.175 182 D HN 0.512 nan 8.370 nan 0.000 0.584 183 R N -1.006 119.346 120.500 -0.246 0.000 2.159 183 R HA -0.083 4.262 4.340 0.009 0.000 0.237 183 R C 1.050 177.148 176.300 -0.336 0.000 1.131 183 R CA 1.118 57.000 56.100 -0.363 0.000 0.982 183 R CB -0.291 29.678 30.300 -0.552 0.000 0.868 183 R HN 0.419 nan 8.270 nan 0.000 0.453 184 F N -0.933 119.057 119.950 0.067 0.000 2.789 184 F HA 0.292 4.826 4.527 0.011 0.000 0.300 184 F C 1.745 177.585 175.800 0.067 0.000 1.132 184 F CA 0.674 58.712 58.000 0.063 0.000 1.404 184 F CB 0.318 39.365 39.000 0.079 0.000 1.114 184 F HN 0.235 nan 8.300 nan 0.000 0.584 185 G N -0.217 108.692 108.800 0.182 0.000 2.175 185 G HA2 -0.270 3.696 3.960 0.009 0.000 0.244 185 G HA3 -0.270 3.696 3.960 0.009 0.000 0.244 185 G C 0.185 175.239 174.900 0.256 0.000 0.982 185 G CA -0.348 44.830 45.100 0.130 0.000 0.641 185 G HN 0.271 nan 8.290 nan 0.000 0.527 186 N N 1.101 119.985 118.700 0.306 0.000 2.492 186 N HA 0.497 5.242 4.740 0.009 0.000 0.260 186 N C 0.417 176.092 175.510 0.275 0.000 1.215 186 N CA 0.889 54.112 53.050 0.287 0.000 0.923 186 N CB 1.220 39.898 38.487 0.317 0.000 1.092 186 N HN 0.789 nan 8.380 nan 0.000 0.448 187 A N 2.604 125.522 122.820 0.162 0.000 2.274 187 A HA 0.520 4.845 4.320 0.009 0.000 0.309 187 A C 0.212 177.669 177.584 -0.212 0.000 1.226 187 A CA -0.612 51.383 52.037 -0.071 0.000 0.853 187 A CB 0.121 19.081 19.000 -0.067 0.000 1.146 187 A HN 0.662 nan 8.150 nan 0.000 0.518 188 I N 2.892 123.247 120.570 -0.358 0.000 2.331 188 I HA 0.324 4.499 4.170 0.009 0.000 0.292 188 I C 0.983 176.887 176.117 -0.354 0.000 0.998 188 I CA -0.099 60.983 61.300 -0.363 0.000 1.267 188 I CB 1.841 39.487 38.000 -0.589 0.000 1.386 188 I HN 0.821 nan 8.210 nan 0.000 0.476 189 T N 0.184 114.588 114.554 -0.250 0.000 2.922 189 T HA 0.283 4.638 4.350 0.009 0.000 0.281 189 T C 0.908 175.511 174.700 -0.161 0.000 1.005 189 T CA -0.282 61.696 62.100 -0.204 0.000 0.982 189 T CB 1.555 70.328 68.868 -0.157 0.000 1.158 189 T HN 0.641 nan 8.240 nan 0.000 0.566 190 T N -0.871 113.601 114.554 -0.137 0.000 3.144 190 T HA 0.315 4.671 4.350 0.009 0.000 0.249 190 T C 0.544 175.196 174.700 -0.081 0.000 1.089 190 T CA -0.359 61.670 62.100 -0.119 0.000 0.989 190 T CB -0.663 68.136 68.868 -0.114 0.000 0.992 190 T HN 0.468 nan 8.240 nan 0.000 0.540 191 L N 1.530 122.712 121.223 -0.068 0.000 2.305 191 L HA 0.412 4.758 4.340 0.009 0.000 0.281 191 L C 1.056 177.918 176.870 -0.012 0.000 1.085 191 L CA -0.601 54.215 54.840 -0.041 0.000 0.813 191 L CB 1.214 43.246 42.059 -0.046 0.000 1.157 191 L HN 0.151 nan 8.230 nan 0.000 0.436 192 L N 3.574 124.802 121.223 0.007 0.000 2.592 192 L HA 0.156 4.502 4.340 0.009 0.000 0.227 192 L C 0.667 177.559 176.870 0.036 0.000 1.127 192 L CA 0.159 55.024 54.840 0.041 0.000 0.884 192 L CB -0.272 41.818 42.059 0.052 0.000 1.065 192 L HN 0.648 nan 8.230 nan 0.000 0.457 193 R N -0.114 120.395 120.500 0.016 0.000 2.686 193 R HA 0.776 5.122 4.340 0.009 0.000 0.283 193 R C -0.997 175.302 176.300 -0.002 0.000 0.978 193 R CA -0.638 55.471 56.100 0.013 0.000 0.897 193 R CB 1.748 32.055 30.300 0.011 0.000 1.192 193 R HN -0.144 nan 8.270 nan 0.000 0.457 194 A N 3.486 126.307 122.820 0.000 0.000 3.030 194 A HA 0.369 4.695 4.320 0.009 0.000 0.335 194 A C -2.315 175.259 177.584 -0.017 0.000 1.089 194 A CA -1.622 50.405 52.037 -0.016 0.000 0.807 194 A CB 0.422 19.417 19.000 -0.008 0.000 1.099 194 A HN 0.682 nan 8.150 nan 0.000 0.474 195 P HA 0.002 nan 4.420 nan 0.000 0.257 195 P C 0.407 177.674 177.300 -0.056 0.000 1.189 195 P CA 0.599 63.682 63.100 -0.029 0.000 0.780 195 P CB 0.843 32.529 31.700 -0.023 0.000 0.772 196 V N 4.207 124.095 119.914 -0.044 0.000 2.694 196 V HA 0.235 4.360 4.120 0.009 0.000 0.306 196 V C 1.562 177.599 176.094 -0.094 0.000 1.054 196 V CA 1.806 64.069 62.300 -0.062 0.000 1.161 196 V CB -0.243 31.560 31.823 -0.033 0.000 0.916 196 V HN 1.028 nan 8.190 nan 0.000 0.490 197 G N 3.750 112.457 108.800 -0.155 0.000 2.179 197 G HA2 -0.169 3.797 3.960 0.009 0.000 0.260 197 G HA3 -0.169 3.797 3.960 0.009 0.000 0.260 197 G C 0.592 175.308 174.900 -0.307 0.000 0.977 197 G CA 0.371 45.353 45.100 -0.197 0.000 0.641 197 G HN 1.672 nan 8.290 nan 0.000 0.533 198 G N -1.064 107.559 108.800 -0.295 0.000 2.535 198 G HA2 0.707 4.673 3.960 0.009 0.000 0.303 198 G HA3 0.707 4.673 3.960 0.009 0.000 0.303 198 G C -0.711 173.870 174.900 -0.533 0.000 1.237 198 G CA -0.958 43.985 45.100 -0.261 0.000 0.986 198 G HN 0.324 nan 8.290 nan 0.000 0.494 199 F N -1.746 118.197 119.950 -0.011 0.000 2.588 199 F HA 0.606 5.142 4.527 0.014 0.000 0.314 199 F C -0.029 175.759 175.800 -0.021 0.000 1.069 199 F CA -0.810 57.180 58.000 -0.016 0.000 0.931 199 F CB 2.566 41.558 39.000 -0.013 0.000 1.260 199 F HN 0.352 nan 8.300 nan 0.000 0.465 200 V N 1.831 121.842 119.914 0.161 0.000 2.735 200 V HA 0.487 4.612 4.120 0.009 0.000 0.310 200 V C -1.204 174.931 176.094 0.069 0.000 1.061 200 V CA -0.423 61.920 62.300 0.072 0.000 0.913 200 V CB 1.961 33.788 31.823 0.007 0.000 1.005 200 V HN 0.854 nan 8.190 nan 0.000 0.428 201 E N 4.355 124.578 120.200 0.039 0.000 2.151 201 E HA 0.679 5.034 4.350 0.009 0.000 0.275 201 E C -1.785 174.820 176.600 0.008 0.000 0.936 201 E CA -0.402 56.012 56.400 0.024 0.000 0.777 201 E CB 1.976 31.684 29.700 0.014 0.000 1.108 201 E HN 0.636 nan 8.360 nan 0.000 0.401 202 V N 3.496 123.416 119.914 0.010 0.000 2.924 202 V HA 0.522 4.648 4.120 0.009 0.000 0.300 202 V C 0.310 176.414 176.094 0.016 0.000 1.227 202 V CA 0.533 62.837 62.300 0.007 0.000 0.954 202 V CB 1.550 33.373 31.823 -0.000 0.000 1.055 202 V HN 0.961 nan 8.190 nan 0.000 0.429 203 G N 3.847 112.659 108.800 0.019 0.000 2.187 203 G HA2 0.018 3.983 3.960 0.009 0.000 0.261 203 G HA3 0.018 3.983 3.960 0.009 0.000 0.261 203 G C 1.676 176.584 174.900 0.014 0.000 1.000 203 G CA 1.259 46.373 45.100 0.023 0.000 0.718 203 G HN 2.742 nan 8.290 nan 0.000 0.519 204 G N -1.935 106.870 108.800 0.008 0.000 2.159 204 G HA2 -0.266 3.700 3.960 0.009 0.000 0.256 204 G HA3 -0.266 3.700 3.960 0.009 0.000 0.256 204 G C 0.402 175.303 174.900 0.002 0.000 0.977 204 G CA 0.941 46.043 45.100 0.003 0.000 0.652 204 G HN 0.928 nan 8.290 nan 0.000 0.531 205 R N -0.161 120.344 120.500 0.009 0.000 2.532 205 R HA 0.533 4.878 4.340 0.009 0.000 0.295 205 R C 0.137 176.447 176.300 0.017 0.000 0.968 205 R CA -0.943 55.164 56.100 0.011 0.000 0.916 205 R CB 1.382 31.694 30.300 0.019 0.000 1.124 205 R HN 0.316 nan 8.270 nan 0.000 0.463 206 R N 2.147 122.654 120.500 0.013 0.000 2.198 206 R HA 0.305 4.651 4.340 0.009 0.000 0.339 206 R C -0.943 175.420 176.300 0.104 0.000 1.020 206 R CA -0.353 55.767 56.100 0.033 0.000 0.864 206 R CB 0.729 30.996 30.300 -0.054 0.000 1.105 206 R HN 0.272 nan 8.270 nan 0.000 0.463 207 V N 7.430 127.430 119.914 0.144 0.000 2.435 207 V HA 0.415 4.540 4.120 0.009 0.000 0.290 207 V C -1.939 174.275 176.094 0.199 0.000 1.030 207 V CA -2.025 60.359 62.300 0.141 0.000 0.881 207 V CB 1.566 33.419 31.823 0.050 0.000 0.983 207 V HN 0.811 nan 8.190 nan 0.000 0.445 208 P HA 0.191 nan 4.420 nan 0.000 0.275 208 P C -0.673 176.516 177.300 -0.185 0.000 1.227 208 P CA -0.104 62.915 63.100 -0.135 0.000 0.781 208 P CB 1.453 33.113 31.700 -0.066 0.000 0.906 209 V N 5.324 125.061 119.914 -0.295 0.000 2.368 209 V HA 0.268 4.394 4.120 0.009 0.000 0.266 209 V C 0.881 176.886 176.094 -0.148 0.000 1.045 209 V CA 0.266 62.463 62.300 -0.172 0.000 0.899 209 V CB 0.134 31.866 31.823 -0.152 0.000 1.006 209 V HN 0.606 nan 8.190 nan 0.000 0.470 210 R N 3.084 123.539 120.500 -0.076 0.000 3.474 210 R HA 0.691 5.037 4.340 0.009 0.000 0.224 210 R C 0.810 177.119 176.300 0.015 0.000 1.554 210 R CA -0.520 55.549 56.100 -0.052 0.000 0.952 210 R CB 0.793 31.050 30.300 -0.071 0.000 1.691 210 R HN 0.493 nan 8.270 nan 0.000 0.512 211 R N -1.641 118.865 120.500 0.009 0.000 3.062 211 R HA 0.296 4.641 4.340 0.009 0.000 0.161 211 R C -0.373 175.955 176.300 0.046 0.000 0.778 211 R CA 0.031 56.154 56.100 0.039 0.000 1.168 211 R CB 0.515 30.838 30.300 0.038 0.000 1.618 211 R HN 0.291 nan 8.270 nan 0.000 0.566 212 T N 2.562 117.146 114.554 0.050 0.000 2.806 212 T HA 0.380 4.736 4.350 0.009 0.000 0.290 212 T C -0.239 174.546 174.700 0.142 0.000 0.966 212 T CA -0.232 61.938 62.100 0.116 0.000 1.060 212 T CB 0.629 69.535 68.868 0.063 0.000 0.927 212 T HN -0.173 nan 8.240 nan 0.000 0.485 219 G N 1.658 110.482 108.800 0.040 0.000 3.820 219 G HA2 0.555 4.521 3.960 0.009 0.000 0.293 219 G HA3 0.555 4.521 3.960 0.009 0.000 0.293 219 G C 0.254 175.180 174.900 0.042 0.000 1.152 219 G CA 0.224 45.350 45.100 0.044 0.000 0.921 219 G HN 0.514 nan 8.290 nan 0.000 0.544 220 A N 1.098 123.942 122.820 0.041 0.000 2.279 220 A HA 0.862 5.187 4.320 0.009 0.000 0.303 220 A C -2.241 175.360 177.584 0.028 0.000 1.108 220 A CA -1.493 50.564 52.037 0.033 0.000 0.830 220 A CB 1.390 20.407 19.000 0.029 0.000 1.106 220 A HN 0.207 nan 8.150 nan 0.000 0.493 221 P HA 0.457 nan 4.420 nan 0.000 0.279 221 P C -0.891 176.396 177.300 -0.023 0.000 1.252 221 P CA -0.195 62.913 63.100 0.013 0.000 0.811 221 P CB 1.610 33.326 31.700 0.027 0.000 1.035 222 V N 0.430 120.308 119.914 -0.061 0.000 3.048 222 V HA 0.698 4.824 4.120 0.009 0.000 0.303 222 V C -1.477 174.569 176.094 -0.080 0.000 1.214 222 V CA -0.783 61.454 62.300 -0.106 0.000 0.984 222 V CB 2.021 33.687 31.823 -0.262 0.000 1.054 222 V HN 0.851 nan 8.190 nan 0.000 0.430 223 A N 5.107 127.880 122.820 -0.079 0.000 2.355 223 A HA 1.069 5.395 4.320 0.009 0.000 0.324 223 A C -1.355 176.184 177.584 -0.075 0.000 1.117 223 A CA -0.351 51.592 52.037 -0.158 0.000 0.785 223 A CB 1.513 20.433 19.000 -0.135 0.000 1.254 223 A HN 1.914 nan 8.150 nan 0.000 0.453 224 Y N -0.926 119.336 120.300 -0.064 0.000 2.677 224 Y HA 0.609 5.167 4.550 0.013 0.000 0.334 224 Y C -1.353 174.556 175.900 0.014 0.000 1.196 224 Y CA -1.534 56.548 58.100 -0.031 0.000 1.059 224 Y CB 0.738 39.186 38.460 -0.021 0.000 1.315 224 Y HN 0.567 nan 8.280 nan 0.000 0.455 225 L N 3.296 124.630 121.223 0.185 0.000 2.385 225 L HA 0.639 4.985 4.340 0.009 0.000 0.281 225 L C 0.654 177.702 176.870 0.296 0.000 1.106 225 L CA 0.620 55.544 54.840 0.140 0.000 0.856 225 L CB -0.023 42.107 42.059 0.119 0.000 1.186 225 L HN 0.966 nan 8.230 nan 0.000 0.453 226 G N 2.659 111.597 108.800 0.231 0.000 2.621 226 G HA2 0.198 4.164 3.960 0.009 0.000 0.271 226 G HA3 0.198 4.164 3.960 0.009 0.000 0.271 226 G C 0.790 175.850 174.900 0.266 0.000 1.236 226 G CA 0.030 45.343 45.100 0.355 0.000 0.958 226 G HN 0.698 nan 8.290 nan 0.000 0.512 227 S N -0.082 115.774 115.700 0.261 0.000 2.420 227 S HA -0.155 4.321 4.470 0.009 0.000 0.237 227 S C 2.305 177.013 174.600 0.180 0.000 1.023 227 S CA 1.428 59.748 58.200 0.199 0.000 0.991 227 S CB -0.168 63.139 63.200 0.179 0.000 0.792 227 S HN 0.821 nan 8.310 nan 0.000 0.488 228 A N -0.087 122.865 122.820 0.220 0.000 2.275 228 A HA 0.545 4.871 4.320 0.009 0.000 0.212 228 A C 1.529 179.230 177.584 0.194 0.000 1.201 228 A CA 0.613 52.758 52.037 0.179 0.000 0.843 228 A CB -0.494 18.715 19.000 0.348 0.000 0.873 228 A HN 0.856 nan 8.150 nan 0.000 0.492 229 G N -1.201 107.714 108.800 0.191 0.000 2.141 229 G HA2 -0.186 3.780 3.960 0.009 0.000 0.242 229 G HA3 -0.186 3.780 3.960 0.009 0.000 0.242 229 G C -0.075 174.944 174.900 0.199 0.000 0.982 229 G CA 0.335 45.539 45.100 0.174 0.000 0.662 229 G HN 0.440 nan 8.290 nan 0.000 0.527 230 L N 0.088 121.437 121.223 0.209 0.000 2.346 230 L HA 0.648 4.994 4.340 0.009 0.000 0.274 230 L C 0.845 177.731 176.870 0.028 0.000 1.007 230 L CA -1.191 53.726 54.840 0.127 0.000 0.818 230 L CB 1.978 44.129 42.059 0.153 0.000 1.284 230 L HN 0.200 nan 8.230 nan 0.000 0.424 231 L N 2.853 124.053 121.223 -0.039 0.000 2.499 231 L HA 0.150 4.495 4.340 0.009 0.000 0.273 231 L C -0.271 176.467 176.870 -0.220 0.000 1.195 231 L CA 0.335 55.097 54.840 -0.129 0.000 0.882 231 L CB 0.378 42.371 42.059 -0.111 0.000 1.133 231 L HN 0.625 nan 8.230 nan 0.000 0.483 232 E N 3.645 123.589 120.200 -0.427 0.000 2.277 232 E HA 0.516 4.871 4.350 0.009 0.000 0.266 232 E C -1.376 174.886 176.600 -0.564 0.000 0.901 232 E CA -0.952 55.168 56.400 -0.466 0.000 0.782 232 E CB 2.741 32.179 29.700 -0.437 0.000 1.228 232 E HN 0.378 nan 8.360 nan 0.000 0.424 233 V N 1.516 121.269 119.914 -0.269 0.000 2.487 233 V HA 0.704 4.830 4.120 0.009 0.000 0.298 233 V C -0.465 175.642 176.094 0.021 0.000 1.028 233 V CA -0.440 61.774 62.300 -0.143 0.000 0.860 233 V CB 1.300 33.082 31.823 -0.068 0.000 0.991 233 V HN 0.795 nan 8.190 nan 0.000 0.427 234 A N 4.274 127.149 122.820 0.091 0.000 2.485 234 A HA 0.953 5.279 4.320 0.009 0.000 0.292 234 A C -1.264 176.396 177.584 0.127 0.000 1.147 234 A CA -0.673 51.488 52.037 0.205 0.000 0.750 234 A CB 2.191 21.454 19.000 0.439 0.000 1.331 234 A HN 0.592 nan 8.150 nan 0.000 0.419 235 V N 2.174 122.185 119.914 0.162 0.000 2.409 235 V HA 0.257 4.383 4.120 0.009 0.000 0.291 235 V C 0.063 176.260 176.094 0.171 0.000 1.020 235 V CA -0.967 61.404 62.300 0.118 0.000 0.848 235 V CB 1.573 33.454 31.823 0.096 0.000 0.990 235 V HN 0.883 nan 8.190 nan 0.000 0.430 236 N N 5.638 124.434 118.700 0.161 0.000 2.386 236 N HA -0.024 4.722 4.740 0.009 0.000 0.273 236 N C 0.938 176.534 175.510 0.143 0.000 1.331 236 N CA 0.604 53.795 53.050 0.235 0.000 0.891 236 N CB -0.038 38.554 38.487 0.174 0.000 1.139 236 N HN 0.645 nan 8.380 nan 0.000 0.487 237 R N 0.278 120.848 120.500 0.118 0.000 3.878 237 R HA -0.154 4.192 4.340 0.009 0.000 0.330 237 R C 0.394 176.727 176.300 0.055 0.000 1.186 237 R CA 1.092 57.220 56.100 0.046 0.000 0.885 237 R CB -2.058 28.261 30.300 0.032 0.000 1.377 237 R HN 0.739 nan 8.270 nan 0.000 0.523 238 G N -1.362 107.489 108.800 0.086 0.000 2.911 238 G HA2 0.501 4.467 3.960 0.009 0.000 0.299 238 G HA3 0.501 4.467 3.960 0.009 0.000 0.299 238 G C -1.351 173.616 174.900 0.112 0.000 1.283 238 G CA 0.279 45.429 45.100 0.083 0.000 0.805 238 G HN 0.097 nan 8.290 nan 0.000 0.548 239 S N -0.611 115.143 115.700 0.091 0.000 2.474 239 S HA 0.544 5.020 4.470 0.009 0.000 0.321 239 S C 1.232 175.877 174.600 0.075 0.000 1.080 239 S CA 0.464 58.720 58.200 0.093 0.000 1.106 239 S CB 1.031 64.261 63.200 0.051 0.000 0.984 239 S HN 1.338 nan 8.310 nan 0.000 0.464 240 A N 5.623 128.509 122.820 0.110 0.000 1.902 240 A HA -0.061 4.265 4.320 0.009 0.000 0.217 240 A C 2.136 179.762 177.584 0.070 0.000 1.181 240 A CA 1.497 53.595 52.037 0.102 0.000 0.623 240 A CB -0.607 18.477 19.000 0.140 0.000 0.818 240 A HN 0.908 nan 8.150 nan 0.000 0.443 241 R N -0.330 120.187 120.500 0.028 0.000 2.094 241 R HA -0.231 4.114 4.340 0.009 0.000 0.239 241 R C 2.247 178.463 176.300 -0.140 0.000 1.137 241 R CA 2.176 58.168 56.100 -0.180 0.000 0.943 241 R CB -0.298 29.661 30.300 -0.569 0.000 0.850 241 R HN 0.725 nan 8.270 nan 0.000 0.433 242 E N -0.846 119.297 120.200 -0.096 0.000 2.076 242 E HA -0.089 4.267 4.350 0.009 0.000 0.190 242 E C 1.796 178.381 176.600 -0.024 0.000 0.979 242 E CA 0.787 57.148 56.400 -0.064 0.000 0.807 242 E CB -0.044 29.626 29.700 -0.049 0.000 0.761 242 E HN 0.471 nan 8.360 nan 0.000 0.454 243 A N 0.486 123.306 122.820 -0.000 0.000 1.930 243 A HA -0.107 4.219 4.320 0.009 0.000 0.217 243 A C 1.814 179.407 177.584 0.014 0.000 1.175 243 A CA 1.023 53.068 52.037 0.013 0.000 0.627 243 A CB -0.161 18.856 19.000 0.029 0.000 0.815 243 A HN 0.267 nan 8.150 nan 0.000 0.443 244 L N -1.079 120.156 121.223 0.020 0.000 2.640 244 L HA 0.322 4.668 4.340 0.009 0.000 0.230 244 L C 1.437 178.319 176.870 0.020 0.000 1.123 244 L CA 0.803 55.659 54.840 0.026 0.000 0.900 244 L CB -0.296 41.789 42.059 0.043 0.000 1.146 244 L HN 0.510 nan 8.230 nan 0.000 0.484 245 G N 0.780 109.580 108.800 0.001 0.000 2.338 245 G HA2 -0.278 3.688 3.960 0.009 0.000 0.296 245 G HA3 -0.278 3.688 3.960 0.009 0.000 0.296 245 G C 0.233 175.141 174.900 0.013 0.000 1.040 245 G CA 0.122 45.217 45.100 -0.010 0.000 1.004 245 G HN 0.268 nan 8.290 nan 0.000 0.509 246 L N -0.655 120.590 121.223 0.035 0.000 2.436 246 L HA 0.565 4.911 4.340 0.009 0.000 0.265 246 L C 0.565 177.547 176.870 0.187 0.000 1.168 246 L CA -0.315 54.612 54.840 0.146 0.000 0.815 246 L CB 0.812 43.055 42.059 0.307 0.000 1.109 246 L HN 0.007 nan 8.230 nan 0.000 0.462 247 K N 1.663 122.224 120.400 0.270 0.000 2.422 247 K HA 0.255 4.581 4.320 0.009 0.000 0.251 247 K C -0.868 175.894 176.600 0.271 0.000 0.933 247 K CA -0.776 55.666 56.287 0.259 0.000 0.798 247 K CB 2.315 34.879 32.500 0.108 0.000 1.238 247 K HN 0.546 nan 8.250 nan 0.000 0.428 248 E N 1.052 121.433 120.200 0.302 0.000 2.452 248 E HA 0.236 4.592 4.350 0.009 0.000 0.261 248 E C 0.300 176.903 176.600 0.005 0.000 0.987 248 E CA 0.885 57.326 56.400 0.070 0.000 0.926 248 E CB 0.325 30.082 29.700 0.095 0.000 0.934 248 E HN 0.709 nan 8.360 nan 0.000 0.452 252 V N 1.906 121.797 119.914 -0.037 0.000 2.577 252 V HA 0.620 4.746 4.120 0.009 0.000 0.303 252 V C -0.159 175.919 176.094 -0.027 0.000 1.042 252 V CA -0.572 61.706 62.300 -0.036 0.000 0.872 252 V CB 2.114 33.901 31.823 -0.059 0.000 0.998 252 V HN 0.546 nan 8.190 nan 0.000 0.423 253 R N 4.674 125.165 120.500 -0.014 0.000 2.513 253 R HA 0.645 4.991 4.340 0.009 0.000 0.301 253 R C -1.320 174.984 176.300 0.007 0.000 0.968 253 R CA -0.762 55.335 56.100 -0.005 0.000 0.872 253 R CB 2.172 32.471 30.300 -0.001 0.000 1.177 253 R HN 0.553 nan 8.270 nan 0.000 0.444 254 L N 4.660 125.887 121.223 0.006 0.000 2.319 254 L HA 0.300 4.645 4.340 0.009 0.000 0.280 254 L C 0.192 177.082 176.870 0.033 0.000 1.099 254 L CA -0.233 54.617 54.840 0.017 0.000 0.828 254 L CB 0.363 42.426 42.059 0.006 0.000 1.150 254 L HN 0.401 nan 8.230 nan 0.000 0.442 255 L N 0.000 121.261 121.223 0.064 0.000 2.949 255 L HA 0.000 4.346 4.340 0.009 0.000 0.249 255 L CA 0.000 54.883 54.840 0.071 0.000 0.813 255 L CB 0.000 42.117 42.059 0.096 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502