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 2qr0_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNFS SSSIHWVRQA PGKGLEWVAY DATA SEQUENCE IPSYSYTSYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARYYGTGM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.566 176.600 -0.056 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 2 V N 4.441 124.250 119.914 -0.176 0.000 2.546 2 V HA 0.446 4.566 4.120 0.000 0.000 0.284 2 V C 0.243 176.163 176.094 -0.290 0.000 1.050 2 V CA -0.006 62.092 62.300 -0.337 0.000 0.981 2 V CB 1.261 32.469 31.823 -1.025 0.000 0.990 2 V HN 0.618 nan 8.190 nan 0.000 0.474 3 Q N 3.947 123.682 119.800 -0.108 0.000 2.386 3 Q HA 0.709 5.050 4.340 0.000 0.000 0.274 3 Q C -2.203 173.822 176.000 0.041 0.000 1.011 3 Q CA -1.020 54.765 55.803 -0.030 0.000 0.867 3 Q CB 1.964 30.703 28.738 0.000 0.000 1.409 3 Q HN 0.405 nan 8.270 nan 0.000 0.395 4 L N 1.598 122.856 121.223 0.058 0.000 2.329 4 L HA 0.720 5.060 4.340 0.000 0.000 0.279 4 L C -0.994 175.893 176.870 0.029 0.000 1.014 4 L CA -0.685 54.179 54.840 0.039 0.000 0.814 4 L CB 2.266 44.348 42.059 0.038 0.000 1.257 4 L HN 0.665 nan 8.230 nan 0.000 0.424 5 V N 2.350 122.259 119.914 -0.008 0.000 2.577 5 V HA 0.510 4.630 4.120 0.000 0.000 0.303 5 V C -0.430 175.671 176.094 0.013 0.000 1.042 5 V CA -0.829 61.478 62.300 0.012 0.000 0.872 5 V CB 1.805 33.625 31.823 -0.004 0.000 0.998 5 V HN 0.701 nan 8.190 nan 0.000 0.423 6 E N 2.199 122.437 120.200 0.063 0.000 2.222 6 E HA 0.868 5.218 4.350 0.000 0.000 0.267 6 E C -0.455 176.198 176.600 0.089 0.000 0.963 6 E CA -0.458 56.008 56.400 0.111 0.000 0.837 6 E CB 2.143 31.959 29.700 0.193 0.000 1.183 6 E HN 0.893 nan 8.360 nan 0.000 0.403 7 S N -0.810 114.949 115.700 0.099 0.000 2.587 7 S HA 0.665 5.136 4.470 0.000 0.000 0.269 7 S C 0.440 175.064 174.600 0.039 0.000 1.154 7 S CA -0.440 57.793 58.200 0.054 0.000 0.824 7 S CB 1.404 64.625 63.200 0.036 0.000 1.118 7 S HN 0.974 nan 8.310 nan 0.000 0.462 8 G N -0.353 108.448 108.800 0.003 0.000 2.176 8 G HA2 0.048 4.008 3.960 0.000 0.000 0.232 8 G HA3 0.048 4.008 3.960 0.000 0.000 0.232 8 G C 0.658 175.520 174.900 -0.064 0.000 0.986 8 G CA 0.140 45.223 45.100 -0.027 0.000 0.643 8 G HN 1.607 nan 8.290 nan 0.000 0.522 9 G N -0.459 108.307 108.800 -0.057 0.000 2.606 9 G HA2 0.757 4.717 3.960 0.000 0.000 0.252 9 G HA3 0.757 4.717 3.960 0.000 0.000 0.252 9 G C 0.650 175.507 174.900 -0.071 0.000 1.206 9 G CA 0.992 46.044 45.100 -0.079 0.000 0.861 9 G HN 1.685 nan 8.290 nan 0.000 0.561 10 G N -0.923 107.833 108.800 -0.073 0.000 2.404 10 G HA2 0.305 4.265 3.960 0.000 0.000 0.253 10 G HA3 0.305 4.265 3.960 0.000 0.000 0.253 10 G C -1.363 173.513 174.900 -0.041 0.000 1.253 10 G CA -0.804 44.258 45.100 -0.063 0.000 0.917 10 G HN 0.840 nan 8.290 nan 0.000 0.480 11 L N 1.116 122.331 121.223 -0.013 0.000 2.292 11 L HA 0.710 5.050 4.340 0.000 0.000 0.284 11 L C -0.168 176.722 176.870 0.033 0.000 1.065 11 L CA -0.852 54.011 54.840 0.038 0.000 0.806 11 L CB 1.177 43.297 42.059 0.102 0.000 1.175 11 L HN 0.758 nan 8.230 nan 0.000 0.431 12 V N 1.622 121.562 119.914 0.043 0.000 2.932 12 V HA 0.404 4.524 4.120 0.000 0.000 0.307 12 V C -0.660 175.460 176.094 0.044 0.000 1.147 12 V CA -1.105 61.209 62.300 0.024 0.000 0.951 12 V CB 1.654 33.467 31.823 -0.017 0.000 1.031 12 V HN 0.699 nan 8.190 nan 0.000 0.426 13 Q N 2.495 122.316 119.800 0.034 0.000 2.337 13 Q HA 0.314 4.654 4.340 0.000 0.000 0.270 13 Q C -2.413 173.603 176.000 0.027 0.000 1.002 13 Q CA -1.375 54.448 55.803 0.034 0.000 0.888 13 Q CB 0.876 29.628 28.738 0.023 0.000 1.222 13 Q HN 0.534 nan 8.270 nan 0.000 0.400 14 P HA -0.109 nan 4.420 nan 0.000 0.264 14 P C 0.666 177.978 177.300 0.020 0.000 1.179 14 P CA 1.114 64.233 63.100 0.031 0.000 0.763 14 P CB 0.275 31.995 31.700 0.033 0.000 0.806 15 G N 1.149 109.961 108.800 0.020 0.000 2.184 15 G HA2 -0.185 3.775 3.960 0.000 0.000 0.264 15 G HA3 -0.185 3.775 3.960 0.000 0.000 0.264 15 G C 0.647 175.546 174.900 -0.001 0.000 0.975 15 G CA 0.022 45.129 45.100 0.011 0.000 0.642 15 G HN 0.910 nan 8.290 nan 0.000 0.536 16 G N -0.575 108.221 108.800 -0.006 0.000 2.580 16 G HA2 0.590 4.550 3.960 0.000 0.000 0.278 16 G HA3 0.590 4.550 3.960 0.000 0.000 0.278 16 G C 0.069 174.939 174.900 -0.049 0.000 1.212 16 G CA 0.688 45.774 45.100 -0.023 0.000 0.939 16 G HN 0.667 nan 8.290 nan 0.000 0.513 17 S N -0.945 114.714 115.700 -0.069 0.000 2.681 17 S HA 0.777 5.247 4.470 0.000 0.000 0.299 17 S C -0.882 173.636 174.600 -0.137 0.000 1.113 17 S CA -0.563 57.570 58.200 -0.111 0.000 1.013 17 S CB 1.208 64.346 63.200 -0.102 0.000 1.076 17 S HN 0.451 nan 8.310 nan 0.000 0.534 18 L N 2.261 123.363 121.223 -0.202 0.000 2.666 18 L HA 0.435 4.776 4.340 0.000 0.000 0.259 18 L C -1.374 175.324 176.870 -0.287 0.000 0.919 18 L CA -0.243 54.464 54.840 -0.221 0.000 0.927 18 L CB 1.966 43.882 42.059 -0.239 0.000 1.423 18 L HN 0.760 nan 8.230 nan 0.000 0.426 19 R N 5.144 125.511 120.500 -0.221 0.000 2.480 19 R HA 0.734 5.075 4.340 0.000 0.000 0.306 19 R C -1.733 174.468 176.300 -0.165 0.000 0.958 19 R CA -0.625 55.352 56.100 -0.205 0.000 0.861 19 R CB 1.503 31.723 30.300 -0.134 0.000 1.171 19 R HN 0.649 nan 8.270 nan 0.000 0.445 20 L N 2.823 123.916 121.223 -0.216 0.000 2.325 20 L HA 0.491 4.831 4.340 0.000 0.000 0.278 20 L C -0.431 176.493 176.870 0.090 0.000 1.023 20 L CA -0.856 53.900 54.840 -0.140 0.000 0.811 20 L CB 2.200 44.011 42.059 -0.412 0.000 1.249 20 L HN 0.659 nan 8.230 nan 0.000 0.431 21 S N 1.179 116.991 115.700 0.188 0.000 2.519 21 S HA 0.333 4.803 4.470 0.000 0.000 0.309 21 S C -0.844 173.832 174.600 0.127 0.000 1.100 21 S CA -0.584 57.706 58.200 0.150 0.000 1.059 21 S CB 1.659 64.942 63.200 0.140 0.000 1.008 21 S HN 0.678 nan 8.310 nan 0.000 0.478 22 c N 4.164 122.772 118.600 0.014 0.000 2.264 22 c HA 0.789 5.359 4.570 0.000 0.000 0.322 22 c C 0.366 174.283 174.090 -0.289 0.000 1.210 22 c CA -0.450 55.815 56.329 -0.106 0.000 1.539 22 c CB -1.435 40.928 42.510 -0.245 0.000 2.167 22 c HN 0.948 nan 8.230 nan 0.000 0.463 23 A N 5.463 128.153 122.820 -0.217 0.000 2.280 23 A HA 0.728 5.048 4.320 0.000 0.000 0.320 23 A C 0.419 177.858 177.584 -0.243 0.000 1.366 23 A CA -0.026 51.856 52.037 -0.258 0.000 0.938 23 A CB 0.280 19.187 19.000 -0.155 0.000 1.157 23 A HN 1.521 nan 8.150 nan 0.000 0.536 24 A N 2.370 124.962 122.820 -0.381 0.000 2.340 24 A HA 0.713 5.033 4.320 0.000 0.000 0.268 24 A C 0.360 177.775 177.584 -0.283 0.000 1.100 24 A CA -0.157 51.681 52.037 -0.332 0.000 0.803 24 A CB 0.343 18.947 19.000 -0.659 0.000 1.043 24 A HN 0.973 nan 8.150 nan 0.000 0.488 25 S N -0.460 115.148 115.700 -0.154 0.000 2.603 25 S HA 0.614 5.084 4.470 0.000 0.000 0.274 25 S C 0.360 174.966 174.600 0.010 0.000 1.168 25 S CA 0.122 58.261 58.200 -0.103 0.000 0.963 25 S CB 1.543 64.710 63.200 -0.056 0.000 1.078 25 S HN 2.360 nan 8.310 nan 0.000 0.477 26 G N 1.739 110.534 108.800 -0.009 0.000 2.144 26 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 26 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 26 G C -0.320 174.715 174.900 0.225 0.000 0.988 26 G CA 0.359 45.508 45.100 0.082 0.000 0.659 26 G HN 1.416 nan 8.290 nan 0.000 0.522 27 F N -1.785 118.147 119.950 -0.029 0.000 2.678 27 F HA 0.707 5.234 4.527 0.000 0.000 0.308 27 F C -0.847 174.981 175.800 0.047 0.000 1.118 27 F CA -2.426 55.578 58.000 0.007 0.000 0.959 27 F CB 0.314 39.319 39.000 0.009 0.000 1.305 27 F HN -0.130 nan 8.300 nan 0.000 0.443 28 N N 2.374 121.122 118.700 0.080 0.000 2.400 28 N HA 0.104 4.844 4.740 0.000 0.000 0.267 28 N C 0.434 175.954 175.510 0.017 0.000 1.208 28 N CA -0.092 52.957 53.050 -0.003 0.000 0.951 28 N CB -0.051 38.456 38.487 0.034 0.000 1.227 28 N HN 0.689 nan 8.380 nan 0.000 0.488 29 F N 2.619 122.374 119.950 -0.325 0.000 2.408 29 F HA -0.174 4.353 4.527 0.000 0.000 0.300 29 F C 2.136 177.901 175.800 -0.059 0.000 1.090 29 F CA 1.063 58.918 58.000 -0.243 0.000 1.427 29 F CB -0.180 38.604 39.000 -0.361 0.000 1.070 29 F HN 0.477 nan 8.300 nan 0.000 0.549 30 S N -0.360 115.210 115.700 -0.216 0.000 2.355 30 S HA -0.153 4.317 4.470 0.000 0.000 0.222 30 S C 1.788 176.282 174.600 -0.177 0.000 1.031 30 S CA 0.943 58.992 58.200 -0.251 0.000 0.993 30 S CB -1.277 61.843 63.200 -0.133 0.000 0.859 30 S HN 0.422 nan 8.310 nan 0.000 0.453 31 S N 1.319 116.981 115.700 -0.063 0.000 2.677 31 S HA 0.517 4.987 4.470 0.000 0.000 0.246 31 S C 0.363 175.000 174.600 0.063 0.000 1.005 31 S CA -0.117 58.080 58.200 -0.005 0.000 1.062 31 S CB -0.726 62.490 63.200 0.026 0.000 0.778 31 S HN 0.855 nan 8.310 nan 0.000 0.461 32 S N 0.135 115.864 115.700 0.049 0.000 2.800 32 S HA 0.835 5.305 4.470 0.000 0.000 0.293 32 S C -0.840 173.791 174.600 0.051 0.000 1.209 32 S CA -0.171 58.110 58.200 0.134 0.000 0.884 32 S CB 1.094 64.485 63.200 0.318 0.000 1.244 32 S HN 0.994 nan 8.310 nan 0.000 0.540 33 S N -0.142 115.637 115.700 0.132 0.000 2.607 33 S HA 0.810 5.280 4.470 0.000 0.000 0.273 33 S C -1.648 173.062 174.600 0.182 0.000 1.148 33 S CA -0.826 57.417 58.200 0.072 0.000 0.833 33 S CB 1.381 64.580 63.200 -0.003 0.000 1.130 33 S HN 0.813 nan 8.310 nan 0.000 0.470 34 I N 2.112 122.776 120.570 0.157 0.000 2.582 34 I HA 0.481 4.651 4.170 0.000 0.000 0.292 34 I C -0.734 175.513 176.117 0.217 0.000 1.066 34 I CA -0.353 61.030 61.300 0.137 0.000 1.053 34 I CB 1.896 39.980 38.000 0.140 0.000 1.241 34 I HN 0.794 nan 8.210 nan 0.000 0.421 35 H N 3.432 122.609 119.070 0.178 0.000 2.502 35 H HA 0.380 4.936 4.556 0.000 0.000 0.338 35 H C -1.213 174.102 175.328 -0.021 0.000 1.155 35 H CA -0.368 55.836 56.048 0.260 0.000 1.237 35 H CB 1.492 31.385 29.762 0.218 0.000 1.534 35 H HN 0.452 nan 8.280 nan 0.000 0.523 36 W N 1.498 122.993 121.300 0.325 0.000 2.529 36 W HA 0.520 5.180 4.660 0.000 0.000 0.321 36 W C -0.680 175.919 176.519 0.133 0.000 1.047 36 W CA -0.426 57.036 57.345 0.196 0.000 1.216 36 W CB 1.425 30.988 29.460 0.172 0.000 1.357 36 W HN 0.117 nan 8.180 nan 0.000 0.489 37 V N 4.417 124.585 119.914 0.424 0.000 2.709 37 V HA 0.589 4.709 4.120 0.000 0.000 0.308 37 V C -0.316 175.947 176.094 0.282 0.000 1.062 37 V CA -1.275 61.233 62.300 0.347 0.000 0.901 37 V CB 2.013 34.092 31.823 0.427 0.000 1.003 37 V HN 0.590 nan 8.190 nan 0.000 0.425 38 R N 3.338 123.869 120.500 0.051 0.000 2.854 38 R HA 0.809 5.149 4.340 0.000 0.000 0.271 38 R C -1.071 175.193 176.300 -0.060 0.000 0.996 38 R CA -0.903 55.036 56.100 -0.269 0.000 0.961 38 R CB 2.380 32.148 30.300 -0.885 0.000 1.182 38 R HN 0.630 nan 8.270 nan 0.000 0.479 39 Q N 1.868 121.611 119.800 -0.095 0.000 2.350 39 Q HA 0.401 4.741 4.340 0.000 0.000 0.255 39 Q C -1.393 174.600 176.000 -0.011 0.000 0.951 39 Q CA -0.532 55.290 55.803 0.032 0.000 0.751 39 Q CB 2.139 30.991 28.738 0.191 0.000 1.296 39 Q HN 0.862 nan 8.270 nan 0.000 0.453 40 A N 4.725 127.547 122.820 0.003 0.000 2.407 40 A HA 0.482 4.802 4.320 0.000 0.000 0.248 40 A C -2.280 175.328 177.584 0.040 0.000 1.082 40 A CA -1.034 51.016 52.037 0.021 0.000 0.785 40 A CB -0.144 18.875 19.000 0.032 0.000 1.020 40 A HN 0.548 nan 8.150 nan 0.000 0.489 41 P HA 0.173 nan 4.420 nan 0.000 0.258 41 P C 1.160 178.493 177.300 0.055 0.000 1.172 41 P CA 2.019 65.151 63.100 0.054 0.000 0.762 41 P CB 0.370 32.110 31.700 0.067 0.000 0.764 42 G N 2.273 111.104 108.800 0.052 0.000 2.498 42 G HA2 -0.314 3.646 3.960 0.000 0.000 0.229 42 G HA3 -0.314 3.646 3.960 0.000 0.000 0.229 42 G C 0.482 175.407 174.900 0.042 0.000 1.156 42 G CA 0.607 45.735 45.100 0.047 0.000 0.680 42 G HN 0.731 nan 8.290 nan 0.000 0.512 43 K N 2.090 122.516 120.400 0.043 0.000 2.187 43 K HA 0.564 4.884 4.320 0.000 0.000 0.247 43 K C 1.341 177.968 176.600 0.045 0.000 1.019 43 K CA 0.787 57.098 56.287 0.041 0.000 0.893 43 K CB 0.098 32.623 32.500 0.041 0.000 1.025 43 K HN 0.693 nan 8.250 nan 0.000 0.500 44 G N 1.021 109.847 108.800 0.044 0.000 2.494 44 G HA2 0.347 4.307 3.960 0.000 0.000 0.270 44 G HA3 0.347 4.307 3.960 0.000 0.000 0.270 44 G C -0.716 174.228 174.900 0.073 0.000 1.423 44 G CA -0.821 44.308 45.100 0.049 0.000 1.055 44 G HN 0.521 nan 8.290 nan 0.000 0.536 45 L N -0.029 121.247 121.223 0.088 0.000 2.350 45 L HA 0.465 4.805 4.340 0.000 0.000 0.275 45 L C 0.283 177.238 176.870 0.142 0.000 1.099 45 L CA -0.140 54.786 54.840 0.143 0.000 0.808 45 L CB 1.345 43.506 42.059 0.171 0.000 1.149 45 L HN 0.519 nan 8.230 nan 0.000 0.442 46 E N 1.941 122.237 120.200 0.159 0.000 2.275 46 E HA 0.133 4.483 4.350 0.000 0.000 0.270 46 E C -1.749 174.976 176.600 0.209 0.000 0.882 46 E CA -0.818 55.675 56.400 0.154 0.000 0.758 46 E CB 1.580 31.332 29.700 0.086 0.000 1.195 46 E HN 0.476 nan 8.360 nan 0.000 0.419 47 W N 5.333 126.663 121.300 0.050 0.000 2.216 47 W HA 0.191 4.851 4.660 0.000 0.000 0.326 47 W C -0.242 176.324 176.519 0.077 0.000 1.319 47 W CA -0.005 57.365 57.345 0.042 0.000 1.213 47 W CB 0.930 30.376 29.460 -0.024 0.000 1.171 47 W HN 0.381 nan 8.180 nan 0.000 0.557 48 V N 4.532 124.103 119.914 -0.571 0.000 2.635 48 V HA 0.527 4.647 4.120 0.000 0.000 0.233 48 V C 0.727 176.127 176.094 -1.157 0.000 1.097 48 V CA 1.026 62.999 62.300 -0.546 0.000 1.134 48 V CB -0.631 31.162 31.823 -0.050 0.000 0.841 48 V HN 0.707 nan 8.190 nan 0.000 0.496 49 A N -1.451 120.723 122.820 -1.077 0.000 2.586 49 A HA 0.743 5.063 4.320 0.000 0.000 0.290 49 A C -2.252 175.447 177.584 0.192 0.000 1.086 49 A CA -0.318 51.278 52.037 -0.734 0.000 0.665 49 A CB 1.502 20.298 19.000 -0.340 0.000 1.279 49 A HN 0.298 nan 8.150 nan 0.000 0.423 50 Y N 0.092 120.557 120.300 0.275 0.000 2.534 50 Y HA 0.800 5.350 4.550 0.000 0.000 0.345 50 Y C -0.896 175.118 175.900 0.189 0.000 1.031 50 Y CA -0.928 57.480 58.100 0.512 0.000 1.022 50 Y CB 1.464 40.422 38.460 0.829 0.000 1.292 50 Y HN 1.009 nan 8.280 nan 0.000 0.459 51 I N 4.945 125.239 120.570 -0.461 0.000 3.631 51 I HA 0.643 4.813 4.170 0.000 0.000 0.294 51 I C -2.645 173.054 176.117 -0.696 0.000 1.154 51 I CA -2.453 58.537 61.300 -0.517 0.000 1.092 51 I CB 3.007 40.940 38.000 -0.112 0.000 1.367 51 I HN 0.509 nan 8.210 nan 0.000 0.470 52 P HA 0.126 nan 4.420 nan 0.000 0.508 52 P C 0.895 178.103 177.300 -0.154 0.000 1.021 52 P CA 0.325 63.310 63.100 -0.192 0.000 2.265 52 P CB 0.504 31.973 31.700 -0.385 0.000 1.196 53 S N -0.531 115.061 115.700 -0.181 0.000 2.374 53 S HA -0.180 4.290 4.470 0.000 0.000 0.227 53 S C 0.987 175.353 174.600 -0.390 0.000 1.037 53 S CA 1.588 59.613 58.200 -0.292 0.000 1.024 53 S CB -0.788 62.209 63.200 -0.339 0.000 0.861 53 S HN 0.100 nan 8.310 nan 0.000 0.456 54 Y N 1.861 122.136 120.300 -0.043 0.000 2.658 54 Y HA 0.315 4.865 4.550 0.000 0.000 0.276 54 Y C 1.323 177.242 175.900 0.031 0.000 1.167 54 Y CA 0.079 58.175 58.100 -0.005 0.000 1.230 54 Y CB -0.169 38.288 38.460 -0.005 0.000 1.144 54 Y HN 0.379 nan 8.280 nan 0.000 0.529 55 S N -0.964 114.794 115.700 0.097 0.000 3.425 55 S HA -0.354 4.116 4.470 0.000 0.000 0.377 55 S C -0.347 174.330 174.600 0.128 0.000 0.989 55 S CA 0.570 58.815 58.200 0.075 0.000 1.183 55 S CB -2.591 60.641 63.200 0.053 0.000 0.908 55 S HN 0.547 nan 8.310 nan 0.000 0.472 56 Y N 0.936 121.243 120.300 0.012 0.000 2.323 56 Y HA 0.626 5.176 4.550 0.000 0.000 0.331 56 Y C 0.283 176.139 175.900 -0.072 0.000 1.092 56 Y CA 0.017 58.116 58.100 -0.001 0.000 1.150 56 Y CB 1.984 40.446 38.460 0.003 0.000 1.200 56 Y HN 0.435 nan 8.280 nan 0.000 0.472 57 T N 4.296 118.407 114.554 -0.740 0.000 2.956 57 T HA 0.633 4.983 4.350 0.000 0.000 0.312 57 T C -1.684 172.596 174.700 -0.700 0.000 1.151 57 T CA -0.480 61.257 62.100 -0.604 0.000 1.024 57 T CB 0.625 69.329 68.868 -0.274 0.000 1.140 57 T HN 0.849 nan 8.240 nan 0.000 0.473 58 S N 2.982 118.418 115.700 -0.440 0.000 2.541 58 S HA 0.814 5.284 4.470 0.000 0.000 0.271 58 S C -1.890 172.684 174.600 -0.044 0.000 1.133 58 S CA -0.730 57.432 58.200 -0.063 0.000 0.876 58 S CB 1.163 64.509 63.200 0.242 0.000 1.105 58 S HN 0.626 nan 8.310 nan 0.000 0.470 59 Y N 0.562 120.988 120.300 0.210 0.000 2.562 59 Y HA 0.776 5.326 4.550 0.000 0.000 0.343 59 Y C 0.556 176.454 175.900 -0.004 0.000 1.025 59 Y CA -0.857 57.201 58.100 -0.070 0.000 1.082 59 Y CB 1.775 40.192 38.460 -0.071 0.000 1.264 59 Y HN 1.063 nan 8.280 nan 0.000 0.478 60 A N 0.962 123.685 122.820 -0.160 0.000 2.354 60 A HA 0.236 4.557 4.320 0.000 0.000 0.269 60 A C 0.579 178.200 177.584 0.062 0.000 1.109 60 A CA -0.419 51.671 52.037 0.088 0.000 0.800 60 A CB 0.134 19.108 19.000 -0.044 0.000 1.045 60 A HN 0.899 nan 8.150 nan 0.000 0.489 61 D N 1.374 121.840 120.400 0.110 0.000 2.126 61 D HA -0.207 4.433 4.640 0.000 0.000 0.190 61 D C 2.311 178.600 176.300 -0.018 0.000 1.001 61 D CA 2.458 56.489 54.000 0.052 0.000 0.841 61 D CB -0.332 40.506 40.800 0.063 0.000 0.949 61 D HN 0.696 nan 8.370 nan 0.000 0.446 62 S N -0.690 114.990 115.700 -0.033 0.000 2.465 62 S HA -0.103 4.367 4.470 0.000 0.000 0.241 62 S C 1.890 176.383 174.600 -0.177 0.000 1.000 62 S CA 0.794 58.948 58.200 -0.077 0.000 0.964 62 S CB -0.107 63.057 63.200 -0.060 0.000 0.763 62 S HN 0.141 nan 8.310 nan 0.000 0.512 63 V N 0.436 120.202 119.914 -0.246 0.000 3.307 63 V HA 0.263 4.383 4.120 0.000 0.000 0.244 63 V C 0.962 176.871 176.094 -0.308 0.000 1.196 63 V CA -0.104 61.917 62.300 -0.464 0.000 1.132 63 V CB -0.138 31.258 31.823 -0.712 0.000 0.875 63 V HN 0.403 nan 8.190 nan 0.000 0.468 64 K N 0.821 121.115 120.400 -0.177 0.000 2.530 64 K HA 0.163 4.483 4.320 0.000 0.000 0.280 64 K C 1.223 177.705 176.600 -0.195 0.000 1.004 64 K CA 1.296 57.471 56.287 -0.186 0.000 1.071 64 K CB 0.057 32.525 32.500 -0.054 0.000 0.876 64 K HN 0.441 nan 8.250 nan 0.000 0.487 65 G N 3.918 112.555 108.800 -0.272 0.000 2.284 65 G HA2 -0.300 3.660 3.960 0.000 0.000 0.230 65 G HA3 -0.300 3.660 3.960 0.000 0.000 0.230 65 G C 0.954 175.781 174.900 -0.122 0.000 1.021 65 G CA 0.374 45.370 45.100 -0.173 0.000 0.619 65 G HN 0.687 nan 8.290 nan 0.000 0.510 66 R N -0.984 119.464 120.500 -0.086 0.000 2.142 66 R HA 0.393 4.733 4.340 0.000 0.000 0.204 66 R C 0.677 177.121 176.300 0.239 0.000 1.059 66 R CA 0.397 56.535 56.100 0.063 0.000 1.055 66 R CB 0.135 30.493 30.300 0.097 0.000 0.976 66 R HN 0.284 nan 8.270 nan 0.000 0.483 67 F N 1.017 120.867 119.950 -0.168 0.000 2.411 67 F HA 0.395 4.922 4.527 0.000 0.000 0.324 67 F C 0.318 176.037 175.800 -0.135 0.000 1.086 67 F CA -0.951 56.980 58.000 -0.116 0.000 1.028 67 F CB 1.408 40.391 39.000 -0.030 0.000 1.284 67 F HN -0.275 nan 8.300 nan 0.000 0.501 68 T N 2.632 117.310 114.554 0.207 0.000 3.335 68 T HA 0.437 4.787 4.350 0.000 0.000 0.321 68 T C -0.427 174.428 174.700 0.258 0.000 0.960 68 T CA -0.447 61.801 62.100 0.246 0.000 1.034 68 T CB 0.711 69.622 68.868 0.072 0.000 1.040 68 T HN 0.235 nan 8.240 nan 0.000 0.454 69 I N 3.578 124.361 120.570 0.356 0.000 2.474 69 I HA 0.460 4.630 4.170 0.000 0.000 0.287 69 I C 0.801 177.030 176.117 0.187 0.000 1.048 69 I CA -0.133 61.282 61.300 0.191 0.000 1.383 69 I CB 1.017 39.078 38.000 0.102 0.000 1.412 69 I HN 0.691 nan 8.210 nan 0.000 0.531 70 S N 4.439 120.277 115.700 0.231 0.000 2.697 70 S HA 0.942 5.412 4.470 0.000 0.000 0.289 70 S C -0.829 173.976 174.600 0.341 0.000 1.149 70 S CA -0.898 57.444 58.200 0.236 0.000 0.850 70 S CB 2.406 65.721 63.200 0.191 0.000 1.151 70 S HN 0.797 nan 8.310 nan 0.000 0.491 71 A N 0.589 123.601 122.820 0.321 0.000 2.465 71 A HA 0.610 4.930 4.320 0.000 0.000 0.292 71 A C -1.722 176.069 177.584 0.345 0.000 1.041 71 A CA -0.530 51.742 52.037 0.392 0.000 0.718 71 A CB 1.331 20.546 19.000 0.358 0.000 1.266 71 A HN 0.727 nan 8.150 nan 0.000 0.403 72 D N 2.906 123.553 120.400 0.412 0.000 2.479 72 D HA 0.283 4.923 4.640 0.000 0.000 0.218 72 D C 1.175 177.637 176.300 0.271 0.000 1.131 72 D CA 0.254 54.434 54.000 0.300 0.000 0.916 72 D CB 0.870 41.876 40.800 0.344 0.000 1.022 72 D HN 0.460 nan 8.370 nan 0.000 0.515 73 T N 0.883 115.557 114.554 0.200 0.000 2.759 73 T HA -0.207 4.143 4.350 0.000 0.000 0.269 73 T C 1.929 176.703 174.700 0.123 0.000 1.042 73 T CA 1.557 63.751 62.100 0.155 0.000 1.140 73 T CB 0.006 68.877 68.868 0.004 0.000 0.864 73 T HN 0.393 nan 8.240 nan 0.000 0.455 74 S N 0.948 116.699 115.700 0.084 0.000 2.359 74 S HA -0.185 4.285 4.470 0.000 0.000 0.223 74 S C 1.962 176.591 174.600 0.047 0.000 1.039 74 S CA 1.468 59.699 58.200 0.052 0.000 1.042 74 S CB -0.217 63.009 63.200 0.043 0.000 0.915 74 S HN 0.257 nan 8.310 nan 0.000 0.439 75 K N 1.503 121.942 120.400 0.065 0.000 2.439 75 K HA 0.217 4.537 4.320 0.000 0.000 0.197 75 K C 0.696 177.272 176.600 -0.041 0.000 1.041 75 K CA 0.270 56.572 56.287 0.026 0.000 0.970 75 K CB -0.414 32.124 32.500 0.063 0.000 0.773 75 K HN 0.583 nan 8.250 nan 0.000 0.479 76 N N 0.433 119.135 118.700 0.003 0.000 2.783 76 N HA -0.156 4.584 4.740 0.000 0.000 0.247 76 N C -1.367 173.815 175.510 -0.547 0.000 1.089 76 N CA 0.797 53.790 53.050 -0.095 0.000 0.690 76 N CB -0.726 37.669 38.487 -0.152 0.000 0.991 76 N HN 0.109 nan 8.380 nan 0.000 0.552 77 T N 0.023 114.234 114.554 -0.572 0.000 2.952 77 T HA 0.665 5.015 4.350 0.000 0.000 0.305 77 T C -0.478 173.784 174.700 -0.729 0.000 1.064 77 T CA -0.220 61.431 62.100 -0.750 0.000 1.008 77 T CB 2.096 70.651 68.868 -0.523 0.000 1.078 77 T HN 0.343 nan 8.240 nan 0.000 0.459 78 A N 2.284 124.679 122.820 -0.709 0.000 2.325 78 A HA 0.885 5.205 4.320 0.000 0.000 0.333 78 A C -1.651 175.774 177.584 -0.265 0.000 1.155 78 A CA -0.638 51.284 52.037 -0.192 0.000 0.814 78 A CB 0.712 19.765 19.000 0.089 0.000 1.206 78 A HN 0.786 nan 8.150 nan 0.000 0.482 79 Y N 0.050 120.523 120.300 0.288 0.000 2.462 79 Y HA 0.586 5.136 4.550 0.000 0.000 0.346 79 Y C -0.529 175.422 175.900 0.085 0.000 0.976 79 Y CA -0.817 57.394 58.100 0.184 0.000 1.044 79 Y CB 2.198 40.698 38.460 0.067 0.000 1.230 79 Y HN 0.553 nan 8.280 nan 0.000 0.455 80 L N 3.432 124.607 121.223 -0.079 0.000 2.342 80 L HA 0.529 4.869 4.340 0.000 0.000 0.276 80 L C -0.823 175.816 176.870 -0.384 0.000 0.997 80 L CA -0.647 53.926 54.840 -0.445 0.000 0.838 80 L CB 1.197 42.480 42.059 -1.293 0.000 1.224 80 L HN 0.678 nan 8.230 nan 0.000 0.416 81 Q N 4.517 124.167 119.800 -0.250 0.000 2.235 81 Q HA 0.849 5.189 4.340 0.000 0.000 0.250 81 Q C -1.794 173.936 176.000 -0.450 0.000 0.909 81 Q CA -0.025 55.612 55.803 -0.276 0.000 0.910 81 Q CB 1.235 29.886 28.738 -0.145 0.000 1.223 81 Q HN 0.720 nan 8.270 nan 0.000 0.432 82 L N 2.727 123.982 121.223 0.053 0.000 2.700 82 L HA 0.518 4.858 4.340 0.000 0.000 0.255 82 L C -0.662 176.253 176.870 0.075 0.000 0.933 82 L CA -0.695 54.196 54.840 0.086 0.000 0.920 82 L CB 2.083 44.164 42.059 0.036 0.000 1.472 82 L HN 0.646 nan 8.230 nan 0.000 0.426 83 R N 0.321 120.877 120.500 0.093 0.000 2.943 83 R HA 0.714 5.054 4.340 0.000 0.000 0.246 83 R C 0.749 177.097 176.300 0.081 0.000 1.201 83 R CA -0.214 55.929 56.100 0.072 0.000 1.056 83 R CB 1.432 31.768 30.300 0.060 0.000 1.243 83 R HN 0.757 nan 8.270 nan 0.000 0.498 84 A N 1.065 123.927 122.820 0.070 0.000 1.933 84 A HA -0.179 4.141 4.320 0.000 0.000 0.218 84 A C 1.759 179.394 177.584 0.084 0.000 1.175 84 A CA 1.672 53.755 52.037 0.077 0.000 0.628 84 A CB -0.511 18.528 19.000 0.064 0.000 0.814 84 A HN 0.836 nan 8.150 nan 0.000 0.444 85 E N 0.147 120.391 120.200 0.074 0.000 2.268 85 E HA -0.209 4.141 4.350 0.000 0.000 0.195 85 E C 0.351 177.011 176.600 0.100 0.000 0.995 85 E CA 1.316 57.760 56.400 0.073 0.000 0.836 85 E CB -0.579 29.152 29.700 0.052 0.000 0.763 85 E HN 0.493 nan 8.360 nan 0.000 0.491 86 D N 1.431 121.911 120.400 0.133 0.000 2.371 86 D HA -0.023 4.617 4.640 0.000 0.000 0.221 86 D C 0.007 176.465 176.300 0.262 0.000 0.986 86 D CA 0.610 54.745 54.000 0.225 0.000 0.899 86 D CB -0.296 40.663 40.800 0.266 0.000 0.902 86 D HN 0.065 nan 8.370 nan 0.000 0.530 87 T N 1.276 115.936 114.554 0.177 0.000 2.829 87 T HA 0.429 4.779 4.350 0.000 0.000 0.293 87 T C 0.256 175.050 174.700 0.157 0.000 0.970 87 T CA 0.160 62.359 62.100 0.165 0.000 1.168 87 T CB 0.596 69.538 68.868 0.124 0.000 0.911 87 T HN 0.160 nan 8.240 nan 0.000 0.535 88 A N 3.233 126.170 122.820 0.195 0.000 2.483 88 A HA 0.644 4.964 4.320 0.000 0.000 0.294 88 A C -1.291 176.340 177.584 0.079 0.000 1.077 88 A CA -0.823 51.255 52.037 0.070 0.000 0.633 88 A CB 0.846 19.779 19.000 -0.112 0.000 1.318 88 A HN 0.549 nan 8.150 nan 0.000 0.455 89 V N 0.775 120.639 119.914 -0.084 0.000 2.394 89 V HA 0.458 4.578 4.120 0.000 0.000 0.282 89 V C -1.264 174.613 176.094 -0.362 0.000 1.031 89 V CA -0.185 62.016 62.300 -0.165 0.000 0.881 89 V CB 0.603 32.262 31.823 -0.273 0.000 0.982 89 V HN 0.632 nan 8.190 nan 0.000 0.451 90 Y N 4.420 124.591 120.300 -0.215 0.000 2.353 90 Y HA 0.550 5.100 4.550 0.000 0.000 0.340 90 Y C -0.213 175.711 175.900 0.040 0.000 0.972 90 Y CA -0.550 57.553 58.100 0.004 0.000 1.157 90 Y CB 0.986 39.527 38.460 0.135 0.000 1.157 90 Y HN 0.545 nan 8.280 nan 0.000 0.495 91 Y N 2.189 122.759 120.300 0.450 0.000 2.360 91 Y HA 0.499 5.050 4.550 0.000 0.000 0.337 91 Y C 0.253 176.223 175.900 0.118 0.000 1.039 91 Y CA -1.230 57.073 58.100 0.338 0.000 1.109 91 Y CB 1.173 39.917 38.460 0.472 0.000 1.201 91 Y HN 0.638 nan 8.280 nan 0.000 0.458 92 c N 1.101 119.624 118.600 -0.128 0.000 2.376 92 c HA 0.993 5.563 4.570 0.000 0.000 0.335 92 c C -0.103 173.774 174.090 -0.355 0.000 1.229 92 c CA -0.712 55.224 56.329 -0.654 0.000 1.867 92 c CB -0.024 41.712 42.510 -1.290 0.000 2.319 92 c HN 0.978 nan 8.230 nan 0.000 0.515 93 A N 3.324 125.884 122.820 -0.434 0.000 2.455 93 A HA 0.839 5.159 4.320 0.000 0.000 0.300 93 A C -0.328 177.084 177.584 -0.287 0.000 1.040 93 A CA -0.722 50.992 52.037 -0.539 0.000 0.697 93 A CB 1.072 19.213 19.000 -1.432 0.000 1.265 93 A HN 1.215 nan 8.150 nan 0.000 0.407 94 R N 0.947 121.352 120.500 -0.159 0.000 2.560 94 R HA 0.519 4.859 4.340 0.000 0.000 0.270 94 R C -0.819 175.488 176.300 0.011 0.000 1.074 94 R CA -0.197 55.889 56.100 -0.024 0.000 1.140 94 R CB 0.291 30.543 30.300 -0.080 0.000 1.073 94 R HN 0.828 nan 8.270 nan 0.000 0.527 95 Y N 2.895 123.161 120.300 -0.057 0.000 2.320 95 Y HA 0.312 4.862 4.550 0.000 0.000 0.334 95 Y C -1.128 174.806 175.900 0.058 0.000 1.055 95 Y CA -0.852 57.215 58.100 -0.054 0.000 1.143 95 Y CB 0.685 39.069 38.460 -0.127 0.000 1.193 95 Y HN 0.674 nan 8.280 nan 0.000 0.477 96 Y N 3.775 123.739 120.300 -0.560 0.000 2.534 96 Y HA 0.567 5.117 4.550 0.000 0.000 0.338 96 Y C 0.715 176.222 175.900 -0.654 0.000 1.279 96 Y CA -0.663 57.173 58.100 -0.439 0.000 1.436 96 Y CB 0.783 39.082 38.460 -0.269 0.000 1.573 96 Y HN 0.805 nan 8.280 nan 0.000 0.567 97 G N 1.056 109.360 108.800 -0.827 0.000 2.202 97 G HA2 0.217 4.177 3.960 0.000 0.000 0.251 97 G HA3 0.217 4.177 3.960 0.000 0.000 0.251 97 G C 0.574 175.264 174.900 -0.350 0.000 1.219 97 G CA 0.758 45.532 45.100 -0.544 0.000 0.943 97 G HN 1.044 nan 8.290 nan 0.000 0.465 98 T N 0.004 114.424 114.554 -0.225 0.000 4.386 98 T HA -0.034 4.316 4.350 0.000 0.000 0.320 98 T C 0.872 175.518 174.700 -0.090 0.000 0.916 98 T CA 2.162 64.219 62.100 -0.073 0.000 2.028 98 T CB -1.405 67.427 68.868 -0.060 0.000 1.935 98 T HN 2.911 nan 8.240 nan 0.000 0.894 99 G N -0.105 108.485 108.800 -0.350 0.000 2.653 99 G HA2 0.312 4.272 3.960 0.000 0.000 0.656 99 G HA3 0.312 4.272 3.960 0.000 0.000 0.656 99 G C -1.066 173.661 174.900 -0.288 0.000 1.419 99 G CA -0.398 44.578 45.100 -0.206 0.000 0.862 99 G HN 0.573 nan 8.290 nan 0.000 0.639 100 M N 2.184 121.820 119.600 0.059 0.000 2.259 100 M HA 0.397 4.877 4.480 0.000 0.000 0.304 100 M C 0.664 176.985 176.300 0.035 0.000 1.019 100 M CA -0.845 54.444 55.300 -0.018 0.000 0.922 100 M CB 2.102 34.547 32.600 -0.258 0.000 1.600 100 M HN 0.705 nan 8.290 nan 0.000 0.433 101 D N 1.506 121.840 120.400 -0.112 0.000 2.431 101 D HA -0.020 4.620 4.640 0.000 0.000 0.235 101 D C -0.271 175.868 176.300 -0.267 0.000 0.980 101 D CA 1.048 54.860 54.000 -0.313 0.000 0.912 101 D CB 0.065 40.489 40.800 -0.626 0.000 1.056 101 D HN 0.460 nan 8.370 nan 0.000 0.494 102 Y N -0.458 119.829 120.300 -0.022 0.000 2.328 102 Y HA 0.421 4.971 4.550 0.000 0.000 0.337 102 Y C -0.623 175.295 175.900 0.031 0.000 0.966 102 Y CA -1.175 56.944 58.100 0.033 0.000 1.136 102 Y CB 1.177 39.591 38.460 -0.076 0.000 1.170 102 Y HN -0.172 nan 8.280 nan 0.000 0.470 103 W N 1.425 122.760 121.300 0.060 0.000 2.639 103 W HA 0.667 5.327 4.660 0.000 0.000 0.347 103 W C 0.379 176.927 176.519 0.049 0.000 1.067 103 W CA -1.178 56.175 57.345 0.014 0.000 1.218 103 W CB 1.322 30.720 29.460 -0.103 0.000 1.393 103 W HN 0.637 nan 8.180 nan 0.000 0.557 104 G N 0.776 109.745 108.800 0.282 0.000 2.572 104 G HA2 0.277 4.238 3.960 0.000 0.000 0.261 104 G HA3 0.277 4.238 3.960 0.000 0.000 0.261 104 G C 0.451 175.539 174.900 0.313 0.000 1.197 104 G CA -0.414 44.825 45.100 0.232 0.000 0.870 104 G HN 0.546 nan 8.290 nan 0.000 0.548 105 Q N -0.091 119.848 119.800 0.232 0.000 2.234 105 Q HA 0.259 4.599 4.340 0.000 0.000 0.206 105 Q C 1.230 177.438 176.000 0.347 0.000 0.980 105 Q CA 0.752 56.692 55.803 0.230 0.000 0.869 105 Q CB -0.575 28.246 28.738 0.138 0.000 0.912 105 Q HN 1.762 nan 8.270 nan 0.000 0.436 106 G N -0.024 108.983 108.800 0.345 0.000 3.039 106 G HA2 0.009 3.969 3.960 0.000 0.000 0.686 106 G HA3 0.009 3.969 3.960 0.000 0.000 0.686 106 G C -0.406 174.546 174.900 0.087 0.000 1.066 106 G CA -0.419 44.817 45.100 0.226 0.000 0.774 106 G HN 0.563 nan 8.290 nan 0.000 0.591 107 T N 1.069 115.670 114.554 0.078 0.000 2.895 107 T HA 0.704 5.054 4.350 0.000 0.000 0.283 107 T C 0.341 175.069 174.700 0.047 0.000 1.014 107 T CA -1.033 61.103 62.100 0.061 0.000 1.037 107 T CB 2.346 71.261 68.868 0.078 0.000 1.006 107 T HN 1.221 nan 8.240 nan 0.000 0.468 108 L N 3.507 124.737 121.223 0.013 0.000 2.255 108 L HA 0.482 4.822 4.340 0.000 0.000 0.289 108 L C -1.043 175.835 176.870 0.013 0.000 1.046 108 L CA -0.604 54.244 54.840 0.014 0.000 0.816 108 L CB 0.580 42.620 42.059 -0.032 0.000 1.197 108 L HN 0.577 nan 8.230 nan 0.000 0.427 109 V N 4.491 124.450 119.914 0.075 0.000 2.350 109 V HA 0.293 4.413 4.120 0.000 0.000 0.276 109 V C 0.484 176.614 176.094 0.059 0.000 1.028 109 V CA -0.358 61.951 62.300 0.015 0.000 0.860 109 V CB 1.413 33.178 31.823 -0.096 0.000 0.990 109 V HN 0.834 nan 8.190 nan 0.000 0.453 110 T N 5.257 119.824 114.554 0.022 0.000 2.864 110 T HA 0.465 4.816 4.350 0.000 0.000 0.310 110 T C -0.670 174.075 174.700 0.076 0.000 1.040 110 T CA -0.360 61.770 62.100 0.048 0.000 0.977 110 T CB 0.802 69.666 68.868 -0.007 0.000 0.976 110 T HN 0.322 nan 8.240 nan 0.000 0.459 111 V N 5.141 125.113 119.914 0.097 0.000 2.389 111 V HA 0.650 4.770 4.120 0.000 0.000 0.264 111 V C 0.442 176.615 176.094 0.131 0.000 1.049 111 V CA -0.167 62.191 62.300 0.097 0.000 0.932 111 V CB 0.719 32.594 31.823 0.086 0.000 1.011 111 V HN 0.932 nan 8.190 nan 0.000 0.475 112 S N 2.701 118.490 115.700 0.148 0.000 2.552 112 S HA 0.337 4.807 4.470 0.000 0.000 0.272 112 S C 0.730 175.401 174.600 0.118 0.000 1.150 112 S CA 0.048 58.345 58.200 0.162 0.000 0.849 112 S CB 2.086 65.465 63.200 0.299 0.000 1.113 112 S HN 0.818 nan 8.310 nan 0.000 0.458 113 S N 1.711 117.450 115.700 0.064 0.000 2.562 113 S HA 0.385 4.855 4.470 0.000 0.000 0.221 113 S C 0.968 175.569 174.600 0.002 0.000 0.975 113 S CA 0.251 58.469 58.200 0.030 0.000 0.918 113 S CB -0.327 62.879 63.200 0.010 0.000 0.772 113 S HN 1.051 nan 8.310 nan 0.000 0.531 114 A N 1.970 124.769 122.820 -0.036 0.000 2.386 114 A HA 0.577 4.897 4.320 0.000 0.000 0.246 114 A C 0.660 178.198 177.584 -0.077 0.000 1.089 114 A CA -0.413 51.520 52.037 -0.173 0.000 0.790 114 A CB 0.025 18.695 19.000 -0.550 0.000 1.042 114 A HN 0.368 nan 8.150 nan 0.000 0.497 115 S N -0.535 115.096 115.700 -0.115 0.000 2.614 115 S HA 0.424 4.894 4.470 0.000 0.000 0.265 115 S C 0.233 174.902 174.600 0.116 0.000 1.303 115 S CA -0.327 57.873 58.200 0.000 0.000 1.000 115 S CB 0.781 63.969 63.200 -0.020 0.000 0.935 115 S HN 0.721 nan 8.310 nan 0.000 0.551 116 T N 3.035 117.690 114.554 0.168 0.000 2.767 116 T HA 0.374 4.724 4.350 0.000 0.000 0.288 116 T C -0.227 174.584 174.700 0.184 0.000 0.963 116 T CA -0.501 61.753 62.100 0.257 0.000 1.019 116 T CB 0.407 69.397 68.868 0.205 0.000 0.923 116 T HN 0.194 nan 8.240 nan 0.000 0.468 117 K N 1.982 122.515 120.400 0.221 0.000 2.397 117 K HA 0.533 4.853 4.320 0.000 0.000 0.253 117 K C 0.203 176.806 176.600 0.005 0.000 0.932 117 K CA -0.556 55.799 56.287 0.113 0.000 0.795 117 K CB 2.167 34.733 32.500 0.110 0.000 1.159 117 K HN 0.795 nan 8.250 nan 0.000 0.424 118 G N 3.489 112.257 108.800 -0.053 0.000 2.476 118 G HA2 0.376 4.336 3.960 0.000 0.000 0.269 118 G HA3 0.376 4.336 3.960 0.000 0.000 0.269 118 G C -2.369 172.453 174.900 -0.130 0.000 1.195 118 G CA -0.875 44.114 45.100 -0.186 0.000 0.843 118 G HN 0.272 nan 8.290 nan 0.000 0.545 119 P HA 0.255 nan 4.420 nan 0.000 0.278 119 P C -0.407 176.825 177.300 -0.113 0.000 1.238 119 P CA -0.401 62.667 63.100 -0.053 0.000 0.794 119 P CB 1.463 33.125 31.700 -0.064 0.000 0.955 120 S N 0.667 116.282 115.700 -0.142 0.000 2.525 120 S HA 0.384 4.854 4.470 0.000 0.000 0.278 120 S C 0.033 174.265 174.600 -0.614 0.000 1.234 120 S CA -0.610 57.366 58.200 -0.374 0.000 1.058 120 S CB 0.698 63.685 63.200 -0.354 0.000 0.983 120 S HN 0.223 nan 8.310 nan 0.000 0.495 121 V N 4.272 123.775 119.914 -0.685 0.000 2.378 121 V HA 0.501 4.621 4.120 0.000 0.000 0.288 121 V C -1.155 174.598 176.094 -0.569 0.000 1.016 121 V CA -0.579 61.419 62.300 -0.504 0.000 0.840 121 V CB 0.289 31.964 31.823 -0.246 0.000 0.994 121 V HN 0.735 nan 8.190 nan 0.000 0.431 122 F N 6.180 126.155 119.950 0.042 0.000 2.495 122 F HA 0.654 5.181 4.527 0.000 0.000 0.327 122 F C -2.191 173.648 175.800 0.064 0.000 1.103 122 F CA -3.065 54.963 58.000 0.047 0.000 0.949 122 F CB 1.908 40.935 39.000 0.046 0.000 1.142 122 F HN 0.271 nan 8.300 nan 0.000 0.457 123 P HA 0.247 nan 4.420 nan 0.000 0.280 123 P C -0.881 176.531 177.300 0.187 0.000 1.244 123 P CA -0.230 62.989 63.100 0.198 0.000 0.784 123 P CB 1.299 33.100 31.700 0.168 0.000 0.913 124 L N 2.540 123.876 121.223 0.188 0.000 2.315 124 L HA 0.431 4.771 4.340 0.000 0.000 0.278 124 L C 0.956 177.897 176.870 0.119 0.000 1.088 124 L CA -0.742 54.184 54.840 0.144 0.000 0.899 124 L CB 0.339 42.488 42.059 0.149 0.000 1.277 124 L HN 0.365 nan 8.230 nan 0.000 0.431 125 A N 5.700 128.578 122.820 0.097 0.000 2.388 125 A HA 0.630 4.950 4.320 0.000 0.000 0.257 125 A C -1.939 175.676 177.584 0.052 0.000 1.095 125 A CA -0.992 51.094 52.037 0.081 0.000 0.791 125 A CB -0.122 18.923 19.000 0.076 0.000 1.029 125 A HN 0.444 nan 8.150 nan 0.000 0.489 126 P HA 0.273 nan 4.420 nan 0.000 0.274 126 P C 0.287 177.600 177.300 0.021 0.000 1.256 126 P CA -0.167 62.942 63.100 0.016 0.000 0.795 126 P CB 1.528 33.227 31.700 -0.002 0.000 1.038 127 S N -0.285 115.422 115.700 0.013 0.000 4.311 127 S HA 0.473 4.943 4.470 0.000 0.000 0.200 127 S C 0.416 175.024 174.600 0.012 0.000 1.007 127 S CA -0.249 57.960 58.200 0.014 0.000 1.754 127 S CB -0.147 63.060 63.200 0.011 0.000 0.728 127 S HN 0.564 nan 8.310 nan 0.000 0.760 135 T N 1.450 115.998 114.554 -0.008 0.000 2.824 135 T HA 0.754 5.105 4.350 0.000 0.000 0.282 135 T C -0.348 174.338 174.700 -0.024 0.000 0.993 135 T CA 0.367 62.457 62.100 -0.017 0.000 0.967 135 T CB 1.875 70.732 68.868 -0.018 0.000 0.960 135 T HN 0.953 nan 8.240 nan 0.000 0.441 136 A N 2.218 125.015 122.820 -0.038 0.000 2.324 136 A HA 0.911 5.232 4.320 0.000 0.000 0.330 136 A C -0.101 177.431 177.584 -0.087 0.000 1.165 136 A CA -0.834 51.173 52.037 -0.049 0.000 0.813 136 A CB 0.822 19.797 19.000 -0.041 0.000 1.197 136 A HN 1.072 nan 8.150 nan 0.000 0.484 137 A N 1.374 124.150 122.820 -0.073 0.000 2.340 137 A HA 0.863 5.183 4.320 0.000 0.000 0.331 137 A C -0.636 176.889 177.584 -0.098 0.000 1.140 137 A CA -0.424 51.557 52.037 -0.092 0.000 0.801 137 A CB 0.695 19.672 19.000 -0.037 0.000 1.234 137 A HN 2.047 nan 8.150 nan 0.000 0.469 138 L N -1.268 119.866 121.223 -0.148 0.000 2.720 138 L HA 1.060 5.400 4.340 0.000 0.000 0.261 138 L C -0.113 176.715 176.870 -0.069 0.000 1.046 138 L CA 0.102 54.886 54.840 -0.093 0.000 0.886 138 L CB 1.267 43.249 42.059 -0.129 0.000 1.493 138 L HN 1.489 nan 8.230 nan 0.000 0.407 139 G N -1.451 107.430 108.800 0.135 0.000 2.489 139 G HA2 0.556 4.516 3.960 0.000 0.000 0.305 139 G HA3 0.556 4.516 3.960 0.000 0.000 0.305 139 G C -2.029 173.164 174.900 0.488 0.000 1.311 139 G CA -0.323 45.007 45.100 0.383 0.000 0.813 139 G HN 0.806 nan 8.290 nan 0.000 0.480 140 c N -0.438 118.436 118.600 0.456 0.000 2.455 140 c HA 0.747 5.317 4.570 0.000 0.000 0.320 140 c C -0.442 173.773 174.090 0.208 0.000 1.226 140 c CA -0.507 55.964 56.329 0.238 0.000 1.569 140 c CB 0.762 43.293 42.510 0.035 0.000 2.200 140 c HN 0.739 nan 8.230 nan 0.000 0.491 141 L N 4.731 126.067 121.223 0.188 0.000 2.272 141 L HA 0.632 4.973 4.340 0.000 0.000 0.289 141 L C -0.519 176.435 176.870 0.141 0.000 1.032 141 L CA 0.224 55.184 54.840 0.199 0.000 0.810 141 L CB 1.246 43.463 42.059 0.263 0.000 1.205 141 L HN 0.508 nan 8.230 nan 0.000 0.422 142 V N 5.800 125.802 119.914 0.146 0.000 2.259 142 V HA 0.380 4.500 4.120 0.000 0.000 0.267 142 V C 0.155 176.387 176.094 0.229 0.000 1.051 142 V CA -0.661 61.710 62.300 0.118 0.000 0.830 142 V CB 0.504 32.390 31.823 0.106 0.000 1.080 142 V HN 0.704 nan 8.190 nan 0.000 0.467 143 K N 2.652 123.153 120.400 0.168 0.000 2.123 143 K HA 0.390 4.710 4.320 0.000 0.000 0.259 143 K C -0.551 176.151 176.600 0.169 0.000 0.960 143 K CA -0.502 55.904 56.287 0.198 0.000 0.872 143 K CB 0.832 33.499 32.500 0.277 0.000 1.079 143 K HN 0.604 nan 8.250 nan 0.000 0.440 144 D N 2.255 122.716 120.400 0.103 0.000 3.357 144 D HA -0.223 4.417 4.640 0.000 0.000 0.238 144 D C -1.377 174.991 176.300 0.114 0.000 1.126 144 D CA 1.309 55.344 54.000 0.059 0.000 0.984 144 D CB -1.027 39.818 40.800 0.075 0.000 0.925 144 D HN 0.535 nan 8.370 nan 0.000 0.414 145 Y N -0.890 119.468 120.300 0.097 0.000 2.615 145 Y HA 0.812 5.362 4.550 0.000 0.000 0.341 145 Y C -1.364 174.721 175.900 0.309 0.000 1.089 145 Y CA -1.609 56.525 58.100 0.057 0.000 1.049 145 Y CB 1.733 40.115 38.460 -0.131 0.000 1.296 145 Y HN 0.023 nan 8.280 nan 0.000 0.470 146 F N 2.848 123.014 119.950 0.360 0.000 2.672 146 F HA 0.681 5.208 4.527 0.000 0.000 0.311 146 F C -3.051 173.012 175.800 0.438 0.000 1.113 146 F CA -1.950 56.302 58.000 0.419 0.000 0.996 146 F CB 2.290 41.418 39.000 0.213 0.000 1.286 146 F HN 0.445 nan 8.300 nan 0.000 0.441 147 P HA 0.252 nan 4.420 nan 0.000 0.321 147 P C -0.923 176.306 177.300 -0.118 0.000 1.304 147 P CA -0.213 62.396 63.100 -0.818 0.000 0.759 147 P CB 0.862 31.990 31.700 -0.954 0.000 1.385 148 E N 0.161 120.162 120.200 -0.330 0.000 2.408 148 E HA 0.180 4.530 4.350 0.000 0.000 0.259 148 E C -1.823 174.651 176.600 -0.209 0.000 1.110 148 E CA -0.732 55.524 56.400 -0.241 0.000 0.929 148 E CB -0.445 29.027 29.700 -0.379 0.000 0.971 148 E HN 0.412 nan 8.360 nan 0.000 0.438 149 P HA 0.355 nan 4.420 nan 0.000 0.288 149 P C -0.965 176.192 177.300 -0.239 0.000 1.300 149 P CA -0.701 62.299 63.100 -0.166 0.000 0.910 149 P CB 1.336 32.958 31.700 -0.130 0.000 1.256 150 V N 0.530 120.313 119.914 -0.218 0.000 2.495 150 V HA 0.505 4.625 4.120 0.000 0.000 0.298 150 V C 0.298 176.307 176.094 -0.142 0.000 1.031 150 V CA -0.349 61.792 62.300 -0.265 0.000 0.871 150 V CB 1.731 33.262 31.823 -0.486 0.000 0.988 150 V HN 0.823 nan 8.190 nan 0.000 0.432 151 T N 2.108 116.586 114.554 -0.127 0.000 2.824 151 T HA 0.820 5.170 4.350 0.000 0.000 0.280 151 T C -0.797 173.848 174.700 -0.093 0.000 0.995 151 T CA -0.647 61.402 62.100 -0.084 0.000 1.009 151 T CB 1.605 70.429 68.868 -0.073 0.000 0.955 151 T HN 0.334 nan 8.240 nan 0.000 0.452 152 V N 3.029 122.899 119.914 -0.073 0.000 2.656 152 V HA 0.831 4.951 4.120 0.000 0.000 0.307 152 V C -0.088 175.947 176.094 -0.100 0.000 1.051 152 V CA -0.807 61.420 62.300 -0.121 0.000 0.893 152 V CB 1.876 33.635 31.823 -0.107 0.000 0.999 152 V HN 1.292 nan 8.190 nan 0.000 0.426 153 S N 2.090 117.685 115.700 -0.176 0.000 2.564 153 S HA 0.781 5.251 4.470 0.000 0.000 0.274 153 S C -1.803 172.677 174.600 -0.200 0.000 1.124 153 S CA -0.857 57.294 58.200 -0.081 0.000 0.869 153 S CB 1.614 64.802 63.200 -0.021 0.000 1.105 153 S HN 0.528 nan 8.310 nan 0.000 0.472 154 W N 1.427 122.740 121.300 0.022 0.000 2.478 154 W HA 0.551 5.211 4.660 0.000 0.000 0.318 154 W C 0.187 176.735 176.519 0.049 0.000 1.062 154 W CA -0.221 57.151 57.345 0.047 0.000 1.210 154 W CB 0.739 30.235 29.460 0.060 0.000 1.325 154 W HN 0.832 nan 8.180 nan 0.000 0.496 155 N N 2.243 121.097 118.700 0.257 0.000 2.716 155 N HA -0.253 4.488 4.740 0.000 0.000 0.250 155 N C 0.201 175.763 175.510 0.087 0.000 1.033 155 N CA 1.707 54.850 53.050 0.154 0.000 0.727 155 N CB -1.568 37.020 38.487 0.168 0.000 0.950 155 N HN 0.598 nan 8.380 nan 0.000 0.541 156 S N -3.376 112.354 115.700 0.049 0.000 3.476 156 S HA -0.176 4.294 4.470 0.000 0.000 0.309 156 S C 1.298 175.918 174.600 0.032 0.000 1.222 156 S CA 1.861 60.075 58.200 0.022 0.000 0.922 156 S CB -1.551 61.658 63.200 0.015 0.000 1.023 156 S HN 1.619 nan 8.310 nan 0.000 0.591 157 G N -0.372 108.463 108.800 0.059 0.000 2.201 157 G HA2 0.005 3.965 3.960 0.000 0.000 0.212 157 G HA3 0.005 3.965 3.960 0.000 0.000 0.212 157 G C 0.667 175.607 174.900 0.066 0.000 0.994 157 G CA 0.701 45.836 45.100 0.058 0.000 0.644 157 G HN 1.715 nan 8.290 nan 0.000 0.508 158 A N -0.818 122.048 122.820 0.076 0.000 2.235 158 A HA 0.651 4.971 4.320 0.000 0.000 0.208 158 A C 0.725 178.357 177.584 0.080 0.000 1.172 158 A CA 1.473 53.549 52.037 0.066 0.000 0.786 158 A CB 0.084 19.119 19.000 0.058 0.000 0.804 158 A HN 1.320 nan 8.150 nan 0.000 0.479 159 L N -0.650 120.640 121.223 0.112 0.000 2.439 159 L HA 0.522 4.862 4.340 0.000 0.000 0.270 159 L C 0.568 177.486 176.870 0.081 0.000 0.972 159 L CA 0.711 55.612 54.840 0.101 0.000 0.836 159 L CB 2.038 44.188 42.059 0.151 0.000 1.255 159 L HN 0.189 nan 8.230 nan 0.000 0.404 160 T N -1.345 113.223 114.554 0.023 0.000 2.993 160 T HA 0.182 4.532 4.350 0.000 0.000 0.260 160 T C 0.644 175.304 174.700 -0.066 0.000 0.939 160 T CA 0.394 62.489 62.100 -0.008 0.000 0.886 160 T CB 0.021 68.886 68.868 -0.003 0.000 1.209 160 T HN 0.464 nan 8.240 nan 0.000 0.518 161 S N 1.350 117.013 115.700 -0.061 0.000 2.488 161 S HA 0.462 4.932 4.470 0.000 0.000 0.278 161 S C 1.480 176.005 174.600 -0.126 0.000 1.259 161 S CA 0.681 58.832 58.200 -0.081 0.000 1.061 161 S CB -0.554 62.617 63.200 -0.049 0.000 0.910 161 S HN 1.415 nan 8.310 nan 0.000 0.491 162 G N 3.274 111.977 108.800 -0.162 0.000 2.160 162 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 162 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 162 G C -0.079 174.662 174.900 -0.266 0.000 1.022 162 G CA 0.124 45.113 45.100 -0.184 0.000 0.741 162 G HN 0.909 nan 8.290 nan 0.000 0.508 163 V N 2.064 121.775 119.914 -0.338 0.000 2.427 163 V HA 0.570 4.690 4.120 0.000 0.000 0.286 163 V C 0.045 175.862 176.094 -0.462 0.000 1.034 163 V CA -0.795 61.322 62.300 -0.305 0.000 0.893 163 V CB 1.564 33.294 31.823 -0.155 0.000 0.982 163 V HN 0.382 nan 8.190 nan 0.000 0.452 164 H N 2.343 121.335 119.070 -0.130 0.000 2.658 164 H HA 0.389 4.945 4.556 0.000 0.000 0.337 164 H C -0.642 174.557 175.328 -0.215 0.000 1.009 164 H CA -0.425 55.471 56.048 -0.254 0.000 1.231 164 H CB 2.120 31.607 29.762 -0.458 0.000 1.508 164 H HN 0.497 nan 8.280 nan 0.000 0.517 165 T N 5.141 119.658 114.554 -0.062 0.000 2.801 165 T HA 0.250 4.601 4.350 0.000 0.000 0.306 165 T C 0.327 175.018 174.700 -0.015 0.000 1.020 165 T CA -0.511 61.613 62.100 0.039 0.000 0.948 165 T CB -0.130 68.791 68.868 0.090 0.000 0.962 165 T HN 0.203 nan 8.240 nan 0.000 0.465 166 F N 3.854 123.889 119.950 0.142 0.000 2.450 166 F HA 0.319 4.847 4.527 0.000 0.000 0.339 166 F C -1.452 174.412 175.800 0.107 0.000 1.146 166 F CA -1.979 56.090 58.000 0.114 0.000 1.267 166 F CB 0.002 39.064 39.000 0.102 0.000 1.178 166 F HN 0.346 nan 8.300 nan 0.000 0.585 167 P HA 0.102 nan 4.420 nan 0.000 0.268 167 P C -1.032 176.398 177.300 0.216 0.000 1.208 167 P CA -0.318 62.903 63.100 0.201 0.000 0.777 167 P CB 0.398 32.198 31.700 0.167 0.000 0.875 168 A N 2.480 125.412 122.820 0.186 0.000 2.477 168 A HA 0.347 4.668 4.320 0.000 0.000 0.246 168 A C -0.087 177.638 177.584 0.235 0.000 1.078 168 A CA -0.157 52.013 52.037 0.222 0.000 0.770 168 A CB -0.173 18.931 19.000 0.173 0.000 1.011 168 A HN 0.368 nan 8.150 nan 0.000 0.494 169 V N 3.681 123.724 119.914 0.215 0.000 2.472 169 V HA 0.306 4.426 4.120 0.000 0.000 0.290 169 V C 0.271 176.441 176.094 0.127 0.000 1.037 169 V CA -0.621 61.770 62.300 0.151 0.000 0.908 169 V CB 1.473 33.341 31.823 0.076 0.000 0.985 169 V HN 0.792 nan 8.190 nan 0.000 0.454 170 L N 4.691 125.941 121.223 0.044 0.000 2.260 170 L HA 0.395 4.735 4.340 0.000 0.000 0.289 170 L C 0.362 177.156 176.870 -0.128 0.000 1.057 170 L CA -0.135 54.597 54.840 -0.180 0.000 0.811 170 L CB 1.144 43.081 42.059 -0.203 0.000 1.184 170 L HN 0.802 nan 8.230 nan 0.000 0.429 171 Q N 1.219 120.927 119.800 -0.153 0.000 2.316 171 Q HA 0.100 4.440 4.340 0.000 0.000 0.215 171 Q C 1.296 177.237 176.000 -0.099 0.000 1.020 171 Q CA 0.063 55.808 55.803 -0.096 0.000 0.970 171 Q CB 1.112 29.802 28.738 -0.080 0.000 1.187 171 Q HN 0.795 nan 8.270 nan 0.000 0.546 172 S N -0.651 115.008 115.700 -0.069 0.000 2.419 172 S HA -0.169 4.301 4.470 0.000 0.000 0.233 172 S C 1.788 176.344 174.600 -0.074 0.000 1.016 172 S CA 1.342 59.505 58.200 -0.062 0.000 0.974 172 S CB -0.387 62.787 63.200 -0.044 0.000 0.786 172 S HN 0.652 nan 8.310 nan 0.000 0.492 173 S N 0.795 116.448 115.700 -0.079 0.000 2.547 173 S HA 0.327 4.798 4.470 0.000 0.000 0.235 173 S C 1.685 176.212 174.600 -0.123 0.000 0.980 173 S CA 0.551 58.700 58.200 -0.085 0.000 0.941 173 S CB -0.963 62.197 63.200 -0.067 0.000 0.763 173 S HN 1.530 nan 8.310 nan 0.000 0.532 174 G N -0.023 108.686 108.800 -0.151 0.000 2.143 174 G HA2 -0.196 3.764 3.960 0.000 0.000 0.249 174 G HA3 -0.196 3.764 3.960 0.000 0.000 0.249 174 G C -0.317 174.438 174.900 -0.241 0.000 0.981 174 G CA 0.259 45.236 45.100 -0.204 0.000 0.665 174 G HN 0.475 nan 8.290 nan 0.000 0.528 175 L N -0.098 121.001 121.223 -0.206 0.000 2.334 175 L HA 0.739 5.079 4.340 0.000 0.000 0.276 175 L C 0.326 177.023 176.870 -0.288 0.000 1.014 175 L CA -1.551 53.198 54.840 -0.151 0.000 0.815 175 L CB 1.088 43.104 42.059 -0.072 0.000 1.268 175 L HN 0.133 nan 8.230 nan 0.000 0.428 176 Y N 0.708 120.845 120.300 -0.272 0.000 2.301 176 Y HA 0.546 5.096 4.550 0.000 0.000 0.328 176 Y C 0.671 176.186 175.900 -0.640 0.000 1.242 176 Y CA 0.193 57.975 58.100 -0.529 0.000 1.323 176 Y CB 1.575 39.524 38.460 -0.852 0.000 1.266 176 Y HN 0.535 nan 8.280 nan 0.000 0.527 177 S N 2.766 118.387 115.700 -0.131 0.000 2.543 177 S HA 0.740 5.210 4.470 0.000 0.000 0.271 177 S C -1.789 172.916 174.600 0.175 0.000 1.148 177 S CA -0.719 57.506 58.200 0.042 0.000 0.914 177 S CB 0.337 63.568 63.200 0.051 0.000 1.096 177 S HN 0.613 nan 8.310 nan 0.000 0.471 178 L N 1.572 122.962 121.223 0.278 0.000 2.341 178 L HA 0.999 5.339 4.340 0.000 0.000 0.254 178 L C -0.776 176.237 176.870 0.238 0.000 1.040 178 L CA -0.577 54.419 54.840 0.261 0.000 0.837 178 L CB 1.645 43.891 42.059 0.311 0.000 1.425 178 L HN 0.463 nan 8.230 nan 0.000 0.414 179 S N -0.186 115.671 115.700 0.261 0.000 2.536 179 S HA 0.788 5.258 4.470 0.000 0.000 0.298 179 S C -0.684 174.166 174.600 0.417 0.000 1.083 179 S CA -0.697 57.674 58.200 0.285 0.000 0.995 179 S CB 1.541 64.858 63.200 0.194 0.000 1.058 179 S HN 0.790 nan 8.310 nan 0.000 0.488 180 S N 1.485 117.411 115.700 0.376 0.000 2.659 180 S HA 0.670 5.140 4.470 0.000 0.000 0.312 180 S C -0.981 173.921 174.600 0.505 0.000 1.114 180 S CA -0.512 57.943 58.200 0.426 0.000 1.063 180 S CB 0.878 64.295 63.200 0.362 0.000 0.996 180 S HN 0.631 nan 8.310 nan 0.000 0.478 181 V N 5.298 125.446 119.914 0.390 0.000 2.864 181 V HA 0.925 5.045 4.120 0.000 0.000 0.314 181 V C -0.912 175.178 176.094 -0.007 0.000 1.073 181 V CA -0.400 62.037 62.300 0.230 0.000 0.956 181 V CB 2.099 34.094 31.823 0.286 0.000 1.023 181 V HN 0.719 nan 8.190 nan 0.000 0.435 182 V N 4.698 124.463 119.914 -0.248 0.000 2.888 182 V HA 0.755 4.875 4.120 0.000 0.000 0.309 182 V C -0.323 175.575 176.094 -0.327 0.000 1.114 182 V CA 0.185 62.239 62.300 -0.410 0.000 0.940 182 V CB 2.742 34.022 31.823 -0.906 0.000 1.021 182 V HN 1.137 nan 8.190 nan 0.000 0.426 183 T N 3.769 118.187 114.554 -0.227 0.000 2.837 183 T HA 0.831 5.181 4.350 0.000 0.000 0.285 183 T C -0.375 174.199 174.700 -0.210 0.000 0.984 183 T CA -0.183 61.813 62.100 -0.174 0.000 1.049 183 T CB 1.326 70.147 68.868 -0.077 0.000 0.947 183 T HN 1.642 nan 8.240 nan 0.000 0.472 184 V N -1.014 118.782 119.914 -0.196 0.000 3.188 184 V HA 0.791 4.911 4.120 0.000 0.000 0.305 184 V C -3.203 172.850 176.094 -0.067 0.000 1.232 184 V CA -3.137 59.074 62.300 -0.147 0.000 1.043 184 V CB 1.390 33.063 31.823 -0.249 0.000 1.068 184 V HN 0.666 nan 8.190 nan 0.000 0.439 185 P HA 0.331 nan 4.420 nan 0.000 0.269 185 P C 0.690 178.001 177.300 0.017 0.000 1.215 185 P CA 0.142 63.245 63.100 0.004 0.000 0.780 185 P CB 0.887 32.599 31.700 0.020 0.000 0.898 186 S N 0.943 116.650 115.700 0.012 0.000 2.368 186 S HA -0.133 4.337 4.470 0.000 0.000 0.224 186 S C 1.817 176.437 174.600 0.034 0.000 1.029 186 S CA 1.795 60.006 58.200 0.018 0.000 0.988 186 S CB -0.834 62.373 63.200 0.011 0.000 0.838 186 S HN 0.682 nan 8.310 nan 0.000 0.462 187 S N 2.072 117.790 115.700 0.030 0.000 2.474 187 S HA -0.065 4.405 4.470 0.000 0.000 0.235 187 S C 1.844 176.469 174.600 0.041 0.000 0.997 187 S CA 1.018 59.236 58.200 0.030 0.000 0.949 187 S CB -0.567 62.646 63.200 0.021 0.000 0.766 187 S HN 0.595 nan 8.310 nan 0.000 0.517 188 S N 1.336 117.073 115.700 0.061 0.000 2.489 188 S HA 0.201 4.672 4.470 0.000 0.000 0.228 188 S C 0.656 175.317 174.600 0.102 0.000 0.995 188 S CA -0.297 57.950 58.200 0.078 0.000 0.934 188 S CB -0.826 62.445 63.200 0.118 0.000 0.771 188 S HN 0.501 nan 8.310 nan 0.000 0.522 189 L N 1.890 123.188 121.223 0.124 0.000 2.453 189 L HA 0.443 4.783 4.340 0.000 0.000 0.272 189 L C 1.721 178.635 176.870 0.074 0.000 1.182 189 L CA 0.669 55.593 54.840 0.140 0.000 0.858 189 L CB 0.196 42.325 42.059 0.117 0.000 1.120 189 L HN 0.500 nan 8.230 nan 0.000 0.474 190 G N 1.595 110.432 108.800 0.062 0.000 2.454 190 G HA2 -0.344 3.616 3.960 0.000 0.000 0.225 190 G HA3 -0.344 3.616 3.960 0.000 0.000 0.225 190 G C 0.906 175.808 174.900 0.002 0.000 1.138 190 G CA 0.466 45.584 45.100 0.031 0.000 0.667 190 G HN 0.572 nan 8.290 nan 0.000 0.512 191 T N 1.687 116.237 114.554 -0.006 0.000 2.735 191 T HA 0.178 4.528 4.350 0.000 0.000 0.256 191 T C 1.119 175.772 174.700 -0.078 0.000 1.042 191 T CA 1.319 63.402 62.100 -0.029 0.000 1.147 191 T CB -0.090 68.768 68.868 -0.018 0.000 0.865 191 T HN 0.391 nan 8.240 nan 0.000 0.421 192 Q N 1.905 121.626 119.800 -0.131 0.000 2.340 192 Q HA 0.287 4.627 4.340 0.000 0.000 0.249 192 Q C -0.697 175.043 176.000 -0.434 0.000 0.957 192 Q CA 0.439 56.054 55.803 -0.313 0.000 0.882 192 Q CB 1.049 29.517 28.738 -0.450 0.000 1.235 192 Q HN 0.247 nan 8.270 nan 0.000 0.439 193 T N 3.550 117.851 114.554 -0.421 0.000 2.756 193 T HA 0.389 4.739 4.350 0.000 0.000 0.290 193 T C -0.854 173.653 174.700 -0.322 0.000 0.985 193 T CA -0.343 61.593 62.100 -0.273 0.000 0.955 193 T CB 0.033 68.838 68.868 -0.105 0.000 0.930 193 T HN 0.214 nan 8.240 nan 0.000 0.451 194 Y N 3.895 124.267 120.300 0.120 0.000 2.417 194 Y HA 0.515 5.065 4.550 0.000 0.000 0.336 194 Y C 0.347 176.417 175.900 0.283 0.000 0.961 194 Y CA -1.741 56.488 58.100 0.216 0.000 1.215 194 Y CB -0.025 38.542 38.460 0.178 0.000 1.120 194 Y HN 0.589 nan 8.280 nan 0.000 0.499 195 I N 1.149 121.935 120.570 0.361 0.000 2.493 195 I HA 0.742 4.912 4.170 0.000 0.000 0.298 195 I C -0.330 175.826 176.117 0.064 0.000 0.998 195 I CA -1.195 60.219 61.300 0.191 0.000 1.137 195 I CB 1.417 39.463 38.000 0.077 0.000 1.310 195 I HN 0.571 nan 8.210 nan 0.000 0.445 196 c N 4.149 122.583 118.600 -0.277 0.000 2.303 196 c HA 0.664 5.234 4.570 0.000 0.000 0.326 196 c C -0.576 173.231 174.090 -0.470 0.000 1.285 196 c CA -0.506 55.312 56.329 -0.852 0.000 1.675 196 c CB -0.189 41.423 42.510 -1.496 0.000 2.289 196 c HN 0.867 nan 8.230 nan 0.000 0.512 197 N N 3.385 121.832 118.700 -0.421 0.000 2.589 197 N HA 0.475 5.215 4.740 0.000 0.000 0.232 197 N C -0.551 174.820 175.510 -0.231 0.000 1.015 197 N CA -0.290 52.617 53.050 -0.240 0.000 0.931 197 N CB 1.472 39.868 38.487 -0.152 0.000 1.150 197 N HN 0.659 nan 8.380 nan 0.000 0.512 198 V N 1.961 121.756 119.914 -0.199 0.000 2.509 198 V HA 0.415 4.535 4.120 0.000 0.000 0.284 198 V C 0.043 176.065 176.094 -0.120 0.000 1.047 198 V CA -0.636 61.565 62.300 -0.166 0.000 0.952 198 V CB 1.288 33.014 31.823 -0.162 0.000 0.988 198 V HN 0.635 nan 8.190 nan 0.000 0.469 199 N N 2.275 120.910 118.700 -0.109 0.000 2.480 199 N HA 0.261 5.001 4.740 0.000 0.000 0.289 199 N C -1.410 174.054 175.510 -0.076 0.000 1.073 199 N CA -0.526 52.476 53.050 -0.080 0.000 0.885 199 N CB 1.425 39.865 38.487 -0.079 0.000 1.421 199 N HN 0.863 nan 8.380 nan 0.000 0.503 200 H N 2.479 121.456 119.070 -0.155 0.000 2.725 200 H HA 0.357 4.914 4.556 0.000 0.000 0.283 200 H C 0.624 175.889 175.328 -0.105 0.000 1.110 200 H CA -0.316 55.628 56.048 -0.173 0.000 1.289 200 H CB 0.876 30.517 29.762 -0.202 0.000 1.400 200 H HN 0.445 nan 8.280 nan 0.000 0.493 201 K N 3.865 124.091 120.400 -0.290 0.000 2.026 201 K HA -0.058 4.262 4.320 0.000 0.000 0.208 201 K C -0.909 175.596 176.600 -0.157 0.000 1.048 201 K CA 1.422 57.600 56.287 -0.182 0.000 0.929 201 K CB -0.596 31.804 32.500 -0.166 0.000 0.713 201 K HN 0.506 nan 8.250 nan 0.000 0.439 202 P HA -0.052 nan 4.420 nan 0.000 0.242 202 P C 0.075 177.412 177.300 0.062 0.000 1.197 202 P CA 1.095 64.131 63.100 -0.107 0.000 0.765 202 P CB 0.228 31.842 31.700 -0.144 0.000 0.936 203 S N -2.169 113.636 115.700 0.174 0.000 2.952 203 S HA 0.147 4.617 4.470 0.000 0.000 0.251 203 S C 0.422 175.085 174.600 0.105 0.000 1.021 203 S CA -0.540 57.765 58.200 0.176 0.000 1.067 203 S CB -1.011 62.326 63.200 0.228 0.000 1.002 203 S HN -0.119 nan 8.310 nan 0.000 0.574 204 N N 2.398 121.134 118.700 0.061 0.000 2.708 204 N HA -0.124 4.616 4.740 0.000 0.000 0.251 204 N C -0.664 174.861 175.510 0.025 0.000 1.017 204 N CA 1.704 54.769 53.050 0.025 0.000 0.742 204 N CB -1.840 36.655 38.487 0.014 0.000 0.943 204 N HN 0.857 nan 8.380 nan 0.000 0.539 205 T N -1.289 113.292 114.554 0.044 0.000 2.743 205 T HA 0.403 4.753 4.350 0.000 0.000 0.292 205 T C 0.254 174.950 174.700 -0.008 0.000 0.972 205 T CA -0.666 61.443 62.100 0.014 0.000 0.967 205 T CB 2.406 71.277 68.868 0.005 0.000 0.926 205 T HN -0.062 nan 8.240 nan 0.000 0.459 206 K N 3.232 123.617 120.400 -0.025 0.000 2.425 206 K HA 0.533 4.854 4.320 0.000 0.000 0.259 206 K C -1.222 175.348 176.600 -0.050 0.000 0.978 206 K CA -0.610 55.653 56.287 -0.040 0.000 0.883 206 K CB 2.079 34.559 32.500 -0.034 0.000 1.110 206 K HN 0.492 nan 8.250 nan 0.000 0.436 207 V N 2.682 122.554 119.914 -0.070 0.000 2.540 207 V HA 0.314 4.434 4.120 0.000 0.000 0.302 207 V C -0.610 175.429 176.094 -0.092 0.000 1.035 207 V CA -0.925 61.327 62.300 -0.079 0.000 0.873 207 V CB 2.055 33.819 31.823 -0.098 0.000 0.992 207 V HN 0.566 nan 8.190 nan 0.000 0.428 208 D N 3.264 123.619 120.400 -0.075 0.000 2.434 208 D HA 0.263 4.903 4.640 0.000 0.000 0.275 208 D C -0.256 176.008 176.300 -0.060 0.000 1.172 208 D CA -0.495 53.458 54.000 -0.078 0.000 0.916 208 D CB 1.678 42.447 40.800 -0.053 0.000 1.041 208 D HN 0.399 nan 8.370 nan 0.000 0.501 209 K N 1.416 121.769 120.400 -0.079 0.000 2.297 209 K HA 0.133 4.453 4.320 0.000 0.000 0.286 209 K C 0.044 176.647 176.600 0.004 0.000 1.053 209 K CA -0.528 55.737 56.287 -0.037 0.000 0.940 209 K CB 0.942 33.414 32.500 -0.046 0.000 1.019 209 K HN -0.022 nan 8.250 nan 0.000 0.475 210 K N 3.765 124.192 120.400 0.043 0.000 2.297 210 K HA 0.190 4.510 4.320 0.000 0.000 0.286 210 K C -1.119 175.560 176.600 0.132 0.000 1.053 210 K CA -0.571 55.770 56.287 0.090 0.000 0.940 210 K CB 0.758 33.300 32.500 0.071 0.000 1.019 210 K HN 0.364 nan 8.250 nan 0.000 0.475 211 V N 5.582 125.622 119.914 0.210 0.000 2.370 211 V HA 0.249 4.369 4.120 0.000 0.000 0.283 211 V C -0.338 175.886 176.094 0.217 0.000 1.023 211 V CA -0.516 61.924 62.300 0.232 0.000 0.857 211 V CB 1.023 33.048 31.823 0.337 0.000 0.985 211 V HN 0.926 nan 8.190 nan 0.000 0.443 212 E N 5.384 125.678 120.200 0.157 0.000 2.393 212 E HA 0.683 5.033 4.350 0.000 0.000 0.273 212 E C -3.096 173.568 176.600 0.106 0.000 0.918 212 E CA -2.535 53.946 56.400 0.135 0.000 0.773 212 E CB 2.063 31.823 29.700 0.102 0.000 1.275 212 E HN 0.371 nan 8.360 nan 0.000 0.451 213 P HA 0.100 nan 4.420 nan 0.000 0.276 213 P C -0.889 176.446 177.300 0.058 0.000 1.243 213 P CA -0.288 62.854 63.100 0.069 0.000 0.768 213 P CB 0.560 32.297 31.700 0.062 0.000 0.856 214 K N 2.536 122.967 120.400 0.052 0.000 2.379 214 K HA 0.039 4.359 4.320 0.000 0.000 0.284 214 K C 1.411 178.032 176.600 0.035 0.000 1.044 214 K CA 0.241 56.555 56.287 0.045 0.000 0.974 214 K CB 0.545 33.070 32.500 0.042 0.000 0.962 214 K HN 0.623 nan 8.250 nan 0.000 0.474 215 S N 3.032 118.752 115.700 0.033 0.000 2.411 215 S HA -0.337 4.133 4.470 0.000 0.000 0.293 215 S C 1.122 175.736 174.600 0.023 0.000 1.146 215 S CA 1.475 59.691 58.200 0.027 0.000 1.337 215 S CB -1.199 62.014 63.200 0.023 0.000 1.258 215 S HN 0.882 nan 8.310 nan 0.000 0.453 216 C N 0.000 119.312 119.300 0.021 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.029 59.018 0.018 0.000 1.963 216 C CB 0.000 27.749 27.740 0.015 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568