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 1zp4_1_A DATA FIRST_RESID 3 DATA SEQUENCE FFHASQRDAL NQSLAEVQGQ INVSFQFFPP RTSEMEQTLW NSIDRLSSLK DATA SEQUENCE PKFVSVTYGX XXXXXXRTHS IIKGIKDRTG LEAAPHLTCI DATPDELRTI DATA SEQUENCE ARDYWNNGIR HIVALRGDLP PGXXXPEMYA SDLVTLLKEV ADFDISVAAY DATA SEQUENCE PEVHPEAKSA QADLLNLKRK VDAGANRAIT QFFFDVESYL RFRDRCVSAG DATA SEQUENCE IDVEIIPGIL PVSNFKQAKK FADMTNVRIP AWMAQMFDGL DDDAETRKLV DATA SEQUENCE GANIAMDMVK ILSREGVKDF HFYTLNRAEM SYAICHTLGV RP 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.868 175.800 0.113 0.000 0.967 3 F CA 0.000 58.046 58.000 0.077 0.000 1.383 3 F CB 0.000 39.026 39.000 0.043 0.000 1.145 4 F N 0.675 120.713 119.950 0.147 0.000 2.171 4 F HA 0.037 4.564 4.527 -0.001 0.000 0.300 4 F C 2.074 177.910 175.800 0.061 0.000 1.090 4 F CA 2.982 61.025 58.000 0.071 0.000 1.293 4 F CB -1.939 37.066 39.000 0.008 0.000 1.013 4 F HN 0.596 nan 8.300 nan 0.000 0.486 5 H N 0.160 119.227 119.070 -0.007 0.000 2.390 5 H HA 0.030 4.585 4.556 -0.001 0.000 0.298 5 H C 2.491 177.814 175.328 -0.009 0.000 1.106 5 H CA 1.648 57.690 56.048 -0.010 0.000 1.297 5 H CB -0.938 28.817 29.762 -0.013 0.000 1.375 5 H HN 0.521 nan 8.280 nan 0.000 0.509 6 A N 0.479 123.377 122.820 0.130 0.000 1.845 6 A HA -0.223 4.096 4.320 -0.001 0.000 0.215 6 A C 2.584 180.191 177.584 0.038 0.000 1.195 6 A CA 2.311 54.386 52.037 0.063 0.000 0.616 6 A CB -1.062 17.964 19.000 0.044 0.000 0.832 6 A HN 0.557 nan 8.150 nan 0.000 0.443 7 S N -0.882 114.837 115.700 0.031 0.000 2.382 7 S HA -0.155 4.315 4.470 -0.001 0.000 0.228 7 S C 2.261 176.865 174.600 0.007 0.000 1.027 7 S CA 1.935 60.144 58.200 0.016 0.000 0.991 7 S CB -1.143 62.065 63.200 0.012 0.000 0.823 7 S HN 0.944 nan 8.310 nan 0.000 0.469 8 Q N 2.015 121.815 119.800 -0.001 0.000 2.135 8 Q HA -0.050 4.289 4.340 -0.001 0.000 0.204 8 Q C 2.249 178.246 176.000 -0.005 0.000 0.981 8 Q CA 1.759 57.553 55.803 -0.015 0.000 0.856 8 Q CB -1.016 27.692 28.738 -0.049 0.000 0.902 8 Q HN 0.759 nan 8.270 nan 0.000 0.425 9 R N 0.106 120.610 120.500 0.006 0.000 2.075 9 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 9 R C 1.481 177.785 176.300 0.007 0.000 1.126 9 R CA 1.709 57.814 56.100 0.008 0.000 0.963 9 R CB -0.361 29.949 30.300 0.017 0.000 0.858 9 R HN 0.592 nan 8.270 nan 0.000 0.435 10 D N 0.433 120.837 120.400 0.008 0.000 2.144 10 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 10 D C 1.725 178.027 176.300 0.004 0.000 0.984 10 D CA 1.419 55.422 54.000 0.006 0.000 0.834 10 D CB -0.107 40.697 40.800 0.007 0.000 0.955 10 D HN 0.377 nan 8.370 nan 0.000 0.465 11 A N 1.117 123.939 122.820 0.003 0.000 1.898 11 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 11 A C 2.323 179.909 177.584 0.004 0.000 1.181 11 A CA 0.638 52.676 52.037 0.002 0.000 0.620 11 A CB -0.736 18.264 19.000 0.000 0.000 0.819 11 A HN 0.189 nan 8.150 nan 0.000 0.442 12 L N -0.289 120.936 121.223 0.004 0.000 2.017 12 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 12 L C 2.179 179.053 176.870 0.007 0.000 1.073 12 L CA 1.657 56.502 54.840 0.008 0.000 0.745 12 L CB -0.510 41.554 42.059 0.008 0.000 0.894 12 L HN 0.401 nan 8.230 nan 0.000 0.432 13 N N -0.345 118.357 118.700 0.003 0.000 2.166 13 N HA -0.241 4.498 4.740 -0.001 0.000 0.186 13 N C 1.733 177.241 175.510 -0.003 0.000 1.019 13 N CA 1.062 54.112 53.050 -0.000 0.000 0.856 13 N CB -0.275 38.213 38.487 0.001 0.000 0.993 13 N HN 0.301 nan 8.380 nan 0.000 0.426 14 Q N 1.038 120.838 119.800 -0.000 0.000 2.119 14 Q HA -0.034 4.305 4.340 -0.001 0.000 0.201 14 Q C 1.901 177.900 176.000 -0.001 0.000 0.972 14 Q CA 1.731 57.533 55.803 -0.002 0.000 0.847 14 Q CB -0.385 28.353 28.738 0.000 0.000 0.903 14 Q HN 0.431 nan 8.270 nan 0.000 0.433 15 S N -0.287 115.415 115.700 0.003 0.000 2.399 15 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 15 S C 1.838 176.441 174.600 0.006 0.000 1.022 15 S CA 1.119 59.323 58.200 0.007 0.000 0.983 15 S CB -0.611 62.597 63.200 0.013 0.000 0.803 15 S HN 0.410 nan 8.310 nan 0.000 0.480 16 L N 2.259 123.483 121.223 0.002 0.000 2.027 16 L HA 0.229 4.568 4.340 -0.001 0.000 0.206 16 L C 2.683 179.539 176.870 -0.023 0.000 1.074 16 L CA 1.729 56.565 54.840 -0.006 0.000 0.745 16 L CB -1.278 40.774 42.059 -0.013 0.000 0.898 16 L HN 0.343 nan 8.230 nan 0.000 0.433 17 A N -1.062 121.743 122.820 -0.025 0.000 2.019 17 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 17 A C 2.068 179.636 177.584 -0.028 0.000 1.164 17 A CA 1.743 53.759 52.037 -0.035 0.000 0.644 17 A CB -0.580 18.404 19.000 -0.026 0.000 0.805 17 A HN 0.648 nan 8.150 nan 0.000 0.449 18 E N -0.337 119.854 120.200 -0.014 0.000 2.489 18 E HA 0.020 4.369 4.350 -0.001 0.000 0.193 18 E C 1.515 178.113 176.600 -0.004 0.000 1.057 18 E CA 0.598 56.993 56.400 -0.008 0.000 0.866 18 E CB 0.152 29.851 29.700 -0.002 0.000 0.916 18 E HN 0.619 nan 8.360 nan 0.000 0.500 19 V N -2.670 117.241 119.914 -0.005 0.000 3.541 19 V HA 0.078 4.197 4.120 -0.001 0.000 0.267 19 V C 1.055 177.146 176.094 -0.004 0.000 1.213 19 V CA 0.402 62.706 62.300 0.006 0.000 1.149 19 V CB -1.132 30.704 31.823 0.022 0.000 0.822 19 V HN 0.151 nan 8.190 nan 0.000 0.462 20 Q N 1.456 121.242 119.800 -0.024 0.000 2.687 20 Q HA 0.323 4.662 4.340 -0.001 0.000 0.341 20 Q C 1.404 177.393 176.000 -0.018 0.000 1.074 20 Q CA 1.317 57.099 55.803 -0.036 0.000 1.115 20 Q CB -1.645 27.065 28.738 -0.046 0.000 0.996 20 Q HN 2.267 nan 8.270 nan 0.000 0.397 21 G N 0.138 108.929 108.800 -0.015 0.000 2.149 21 G HA2 0.139 4.098 3.960 -0.001 0.000 0.235 21 G HA3 0.139 4.098 3.960 -0.001 0.000 0.235 21 G C 0.484 175.390 174.900 0.011 0.000 1.018 21 G CA 1.044 46.144 45.100 -0.001 0.000 0.728 21 G HN 2.090 nan 8.290 nan 0.000 0.508 22 Q N -1.163 118.648 119.800 0.018 0.000 2.081 22 Q HA 0.731 5.071 4.340 -0.001 0.000 0.220 22 Q C 0.612 176.640 176.000 0.047 0.000 0.775 22 Q CA 0.698 56.518 55.803 0.028 0.000 0.983 22 Q CB 0.453 29.207 28.738 0.026 0.000 1.188 22 Q HN 0.910 nan 8.270 nan 0.000 0.458 23 I N 2.038 122.643 120.570 0.059 0.000 2.412 23 I HA 0.412 4.582 4.170 -0.001 0.000 0.296 23 I C -0.787 175.383 176.117 0.088 0.000 0.987 23 I CA -1.264 60.099 61.300 0.105 0.000 1.180 23 I CB 1.992 40.090 38.000 0.163 0.000 1.340 23 I HN 0.191 nan 8.210 nan 0.000 0.455 24 N N 5.597 124.351 118.700 0.089 0.000 2.473 24 N HA 0.535 5.274 4.740 -0.001 0.000 0.291 24 N C -0.787 174.752 175.510 0.049 0.000 1.083 24 N CA -0.347 52.734 53.050 0.052 0.000 0.951 24 N CB 2.525 41.039 38.487 0.046 0.000 1.164 24 N HN 0.392 nan 8.380 nan 0.000 0.480 25 V N -1.407 118.475 119.914 -0.054 0.000 2.876 25 V HA 0.862 4.981 4.120 -0.001 0.000 0.312 25 V C -0.207 175.587 176.094 -0.500 0.000 1.085 25 V CA -0.896 61.298 62.300 -0.177 0.000 0.945 25 V CB 1.653 33.372 31.823 -0.172 0.000 1.017 25 V HN 0.728 nan 8.190 nan 0.000 0.428 26 S N 2.420 117.727 115.700 -0.656 0.000 2.548 26 S HA 0.881 5.350 4.470 -0.001 0.000 0.286 26 S C -1.170 172.888 174.600 -0.905 0.000 1.098 26 S CA -0.625 57.030 58.200 -0.909 0.000 0.930 26 S CB 1.651 64.092 63.200 -1.265 0.000 1.070 26 S HN 0.725 nan 8.310 nan 0.000 0.480 27 F N 0.768 120.491 119.950 -0.379 0.000 2.520 27 F HA 0.574 5.101 4.527 -0.001 0.000 0.322 27 F C 0.277 175.634 175.800 -0.738 0.000 1.103 27 F CA -0.736 56.930 58.000 -0.556 0.000 0.926 27 F CB 2.146 40.827 39.000 -0.532 0.000 1.154 27 F HN 0.641 nan 8.300 nan 0.000 0.453 28 Q N 3.225 122.642 119.800 -0.637 0.000 2.316 28 Q HA 0.607 4.946 4.340 -0.001 0.000 0.264 28 Q C -1.804 173.864 176.000 -0.553 0.000 0.987 28 Q CA -0.413 55.155 55.803 -0.391 0.000 0.852 28 Q CB 1.406 30.127 28.738 -0.029 0.000 1.287 28 Q HN 0.648 nan 8.270 nan 0.000 0.448 29 F N 2.378 122.347 119.950 0.031 0.000 2.654 29 F HA 0.652 5.178 4.527 -0.001 0.000 0.334 29 F C -0.509 175.278 175.800 -0.021 0.000 1.078 29 F CA -1.101 56.844 58.000 -0.092 0.000 0.986 29 F CB 1.315 40.179 39.000 -0.228 0.000 1.362 29 F HN 0.527 nan 8.300 nan 0.000 0.498 30 F N -1.171 118.864 119.950 0.142 0.000 2.588 30 F HA 0.793 5.319 4.527 -0.001 0.000 0.314 30 F C -3.288 172.528 175.800 0.026 0.000 1.069 30 F CA -3.725 54.308 58.000 0.054 0.000 0.931 30 F CB 0.582 39.606 39.000 0.040 0.000 1.260 30 F HN 0.027 nan 8.300 nan 0.000 0.465 31 P HA 0.144 nan 4.420 nan 0.000 0.262 31 P C -2.423 175.017 177.300 0.234 0.000 1.199 31 P CA -0.476 62.726 63.100 0.169 0.000 0.763 31 P CB 0.081 31.898 31.700 0.195 0.000 0.790 32 P HA 0.075 nan 4.420 nan 0.000 0.269 32 P C 0.517 177.904 177.300 0.145 0.000 1.209 32 P CA 0.147 63.301 63.100 0.091 0.000 0.776 32 P CB 0.772 32.451 31.700 -0.035 0.000 0.876 33 R N 0.658 121.256 120.500 0.163 0.000 2.365 33 R HA 0.245 4.584 4.340 -0.001 0.000 0.223 33 R C 1.266 177.616 176.300 0.084 0.000 0.899 33 R CA 1.148 57.318 56.100 0.116 0.000 1.059 33 R CB -0.759 29.605 30.300 0.106 0.000 1.086 33 R HN 0.782 nan 8.270 nan 0.000 0.522 34 T N -6.335 108.267 114.554 0.081 0.000 2.838 34 T HA 0.607 4.956 4.350 -0.001 0.000 0.292 34 T C 1.421 176.155 174.700 0.056 0.000 1.113 34 T CA 0.221 62.358 62.100 0.061 0.000 1.008 34 T CB 1.354 70.254 68.868 0.053 0.000 1.259 34 T HN 0.204 nan 8.240 nan 0.000 0.520 35 S N -0.310 115.419 115.700 0.048 0.000 2.387 35 S HA -0.020 4.449 4.470 -0.001 0.000 0.226 35 S C 1.765 176.390 174.600 0.042 0.000 1.026 35 S CA 1.572 59.800 58.200 0.047 0.000 0.972 35 S CB -0.791 62.432 63.200 0.037 0.000 0.814 35 S HN 0.881 nan 8.310 nan 0.000 0.477 36 E N -0.346 119.874 120.200 0.033 0.000 2.077 36 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 36 E C 1.976 178.586 176.600 0.017 0.000 0.989 36 E CA 1.389 57.803 56.400 0.024 0.000 0.800 36 E CB -0.120 29.593 29.700 0.022 0.000 0.746 36 E HN 0.585 nan 8.360 nan 0.000 0.452 37 M N 1.109 120.722 119.600 0.021 0.000 2.175 37 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 37 M C 1.830 178.098 176.300 -0.054 0.000 1.063 37 M CA 1.646 56.941 55.300 -0.008 0.000 1.119 37 M CB -0.129 32.494 32.600 0.039 0.000 1.377 37 M HN 0.040 nan 8.290 nan 0.000 0.415 38 E N 0.029 120.231 120.200 0.003 0.000 2.038 38 E HA -0.294 4.055 4.350 -0.001 0.000 0.195 38 E C 2.065 178.727 176.600 0.104 0.000 1.000 38 E CA 2.290 58.718 56.400 0.047 0.000 0.803 38 E CB -0.492 29.287 29.700 0.132 0.000 0.750 38 E HN 0.745 nan 8.360 nan 0.000 0.448 39 Q N -0.710 119.147 119.800 0.094 0.000 2.084 39 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 39 Q C 1.995 178.013 176.000 0.029 0.000 0.978 39 Q CA 2.186 58.048 55.803 0.097 0.000 0.844 39 Q CB -0.269 28.499 28.738 0.050 0.000 0.898 39 Q HN 0.329 nan 8.270 nan 0.000 0.426 40 T N 1.719 116.254 114.554 -0.032 0.000 2.720 40 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 40 T C 1.703 176.304 174.700 -0.164 0.000 1.037 40 T CA 1.285 63.337 62.100 -0.080 0.000 1.144 40 T CB -0.328 68.493 68.868 -0.077 0.000 0.864 40 T HN 0.270 nan 8.240 nan 0.000 0.444 41 L N 0.012 121.073 121.223 -0.269 0.000 1.970 41 L HA -0.011 4.329 4.340 -0.001 0.000 0.212 41 L C 2.037 178.575 176.870 -0.553 0.000 1.071 41 L CA 1.739 56.267 54.840 -0.520 0.000 0.751 41 L CB -0.992 40.628 42.059 -0.732 0.000 0.889 41 L HN 0.403 nan 8.230 nan 0.000 0.432 42 W N 0.209 121.372 121.300 -0.229 0.000 2.392 42 W HA -0.146 4.513 4.660 -0.001 0.000 0.279 42 W C 2.422 178.834 176.519 -0.178 0.000 1.225 42 W CA 1.288 58.511 57.345 -0.203 0.000 1.233 42 W CB -0.625 28.753 29.460 -0.137 0.000 1.122 42 W HN 0.327 nan 8.180 nan 0.000 0.561 43 N N -0.553 118.156 118.700 0.015 0.000 2.171 43 N HA -0.134 4.605 4.740 -0.001 0.000 0.184 43 N C 1.768 177.219 175.510 -0.098 0.000 1.021 43 N CA 1.411 54.442 53.050 -0.031 0.000 0.854 43 N CB -0.309 38.151 38.487 -0.045 0.000 0.994 43 N HN -0.041 nan 8.380 nan 0.000 0.426 44 S N 0.991 116.591 115.700 -0.165 0.000 2.383 44 S HA 0.000 4.470 4.470 -0.001 0.000 0.227 44 S C 1.965 176.439 174.600 -0.210 0.000 1.026 44 S CA 0.662 58.750 58.200 -0.187 0.000 0.981 44 S CB -0.127 62.962 63.200 -0.185 0.000 0.818 44 S HN 0.257 nan 8.310 nan 0.000 0.472 45 I N 1.766 122.142 120.570 -0.323 0.000 2.226 45 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 45 I C 1.922 177.998 176.117 -0.067 0.000 1.100 45 I CA 1.117 62.249 61.300 -0.281 0.000 1.374 45 I CB -0.457 37.321 38.000 -0.370 0.000 1.057 45 I HN 0.169 nan 8.210 nan 0.000 0.413 46 D N 0.507 120.889 120.400 -0.031 0.000 2.117 46 D HA -0.186 4.453 4.640 -0.001 0.000 0.198 46 D C 2.193 178.486 176.300 -0.010 0.000 0.982 46 D CA 1.081 55.084 54.000 0.005 0.000 0.828 46 D CB -0.227 40.578 40.800 0.008 0.000 0.967 46 D HN 0.116 nan 8.370 nan 0.000 0.464 47 R N 0.738 121.204 120.500 -0.056 0.000 2.070 47 R HA 0.010 4.349 4.340 -0.001 0.000 0.233 47 R C 2.275 178.584 176.300 0.016 0.000 1.137 47 R CA 1.049 57.104 56.100 -0.075 0.000 0.945 47 R CB -0.761 29.430 30.300 -0.182 0.000 0.845 47 R HN 0.166 nan 8.270 nan 0.000 0.430 48 L N 0.713 121.902 121.223 -0.058 0.000 2.217 48 L HA -0.072 4.268 4.340 -0.001 0.000 0.211 48 L C 2.317 179.222 176.870 0.058 0.000 1.107 48 L CA 1.295 56.054 54.840 -0.135 0.000 0.783 48 L CB -0.521 41.193 42.059 -0.575 0.000 0.919 48 L HN 0.370 nan 8.230 nan 0.000 0.442 49 S N -0.612 115.139 115.700 0.084 0.000 2.419 49 S HA -0.172 4.298 4.470 -0.001 0.000 0.233 49 S C 2.086 176.763 174.600 0.128 0.000 1.016 49 S CA 1.109 59.390 58.200 0.134 0.000 0.974 49 S CB -0.589 62.674 63.200 0.104 0.000 0.786 49 S HN 0.541 nan 8.310 nan 0.000 0.492 50 S N 1.664 117.434 115.700 0.116 0.000 2.507 50 S HA 0.163 4.632 4.470 -0.001 0.000 0.235 50 S C 1.509 176.179 174.600 0.115 0.000 0.988 50 S CA 0.462 58.730 58.200 0.113 0.000 0.944 50 S CB -0.763 62.511 63.200 0.124 0.000 0.762 50 S HN 0.572 nan 8.310 nan 0.000 0.526 51 L N 0.325 121.630 121.223 0.137 0.000 2.591 51 L HA 0.268 4.607 4.340 -0.001 0.000 0.228 51 L C 1.416 178.357 176.870 0.118 0.000 1.133 51 L CA 0.322 55.227 54.840 0.109 0.000 0.880 51 L CB -1.119 41.022 42.059 0.137 0.000 1.033 51 L HN 0.492 nan 8.230 nan 0.000 0.450 52 K N 0.452 120.931 120.400 0.131 0.000 3.653 52 K HA -0.167 4.153 4.320 -0.001 0.000 0.275 52 K C -2.227 174.434 176.600 0.103 0.000 0.962 52 K CA 0.775 57.128 56.287 0.110 0.000 0.773 52 K CB -3.033 29.512 32.500 0.075 0.000 1.463 52 K HN 0.372 nan 8.250 nan 0.000 0.450 53 P HA 0.199 nan 4.420 nan 0.000 0.272 53 P C 0.646 177.967 177.300 0.035 0.000 1.223 53 P CA -0.250 62.861 63.100 0.019 0.000 0.784 53 P CB 1.423 33.138 31.700 0.025 0.000 0.923 54 K N 2.123 122.519 120.400 -0.007 0.000 2.103 54 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 54 K C 0.529 177.324 176.600 0.326 0.000 1.048 54 K CA 1.530 57.905 56.287 0.147 0.000 0.930 54 K CB -0.444 32.176 32.500 0.200 0.000 0.716 54 K HN 0.660 nan 8.250 nan 0.000 0.444 55 F N -4.095 115.905 119.950 0.083 0.000 2.878 55 F HA 0.401 4.928 4.527 -0.001 0.000 0.322 55 F C -1.492 174.389 175.800 0.135 0.000 1.154 55 F CA -1.449 56.628 58.000 0.128 0.000 0.896 55 F CB 0.763 39.874 39.000 0.185 0.000 1.313 55 F HN -0.208 nan 8.300 nan 0.000 0.451 56 V N -0.190 119.897 119.914 0.288 0.000 2.962 56 V HA 0.973 5.092 4.120 -0.001 0.000 0.313 56 V C -0.663 175.642 176.094 0.351 0.000 1.099 56 V CA -0.273 62.159 62.300 0.220 0.000 0.971 56 V CB 1.071 33.132 31.823 0.398 0.000 1.028 56 V HN 1.615 nan 8.190 nan 0.000 0.430 57 S N 1.383 117.264 115.700 0.301 0.000 2.634 57 S HA 0.928 5.397 4.470 -0.001 0.000 0.296 57 S C -0.979 173.743 174.600 0.204 0.000 1.104 57 S CA -0.785 57.615 58.200 0.332 0.000 0.920 57 S CB 1.902 65.456 63.200 0.591 0.000 1.111 57 S HN 1.373 nan 8.310 nan 0.000 0.493 58 V N 2.323 122.288 119.914 0.085 0.000 2.525 58 V HA 0.509 4.628 4.120 -0.001 0.000 0.299 58 V C 0.666 176.597 176.094 -0.271 0.000 1.034 58 V CA -0.521 61.770 62.300 -0.014 0.000 0.863 58 V CB 1.393 33.262 31.823 0.077 0.000 0.999 58 V HN 1.201 nan 8.190 nan 0.000 0.423 59 T N 1.475 115.834 114.554 -0.325 0.000 2.734 59 T HA 0.307 4.656 4.350 -0.001 0.000 0.314 59 T C -0.681 174.105 174.700 0.142 0.000 1.057 59 T CA 0.093 62.045 62.100 -0.247 0.000 1.047 59 T CB 0.724 69.589 68.868 -0.005 0.000 0.991 59 T HN 0.781 nan 8.240 nan 0.000 0.540 60 Y N 0.165 120.514 120.300 0.082 0.000 2.307 60 Y HA 0.548 5.097 4.550 -0.001 0.000 0.323 60 Y C -0.065 175.904 175.900 0.115 0.000 1.100 60 Y CA -0.917 57.255 58.100 0.119 0.000 1.140 60 Y CB 0.951 39.504 38.460 0.155 0.000 1.159 60 Y HN 1.113 nan 8.280 nan 0.000 0.436 70 T N 0.345 115.025 114.554 0.209 0.000 2.720 70 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 70 T C 1.710 176.537 174.700 0.211 0.000 1.037 70 T CA 1.407 63.622 62.100 0.191 0.000 1.144 70 T CB -0.470 68.506 68.868 0.179 0.000 0.864 70 T HN 0.616 nan 8.240 nan 0.000 0.444 71 H N 0.844 120.006 119.070 0.154 0.000 2.387 71 H HA -0.035 4.520 4.556 -0.001 0.000 0.299 71 H C 2.596 178.025 175.328 0.168 0.000 1.099 71 H CA 1.773 57.945 56.048 0.206 0.000 1.315 71 H CB -0.425 29.430 29.762 0.155 0.000 1.380 71 H HN 0.321 nan 8.280 nan 0.000 0.513 72 S N -0.210 115.697 115.700 0.345 0.000 2.355 72 S HA -0.079 4.391 4.470 -0.001 0.000 0.222 72 S C 2.306 177.066 174.600 0.266 0.000 1.031 72 S CA 1.053 59.415 58.200 0.271 0.000 0.993 72 S CB -0.192 63.127 63.200 0.199 0.000 0.859 72 S HN 0.313 nan 8.310 nan 0.000 0.453 73 I N 2.541 123.252 120.570 0.235 0.000 2.163 73 I HA -0.165 4.004 4.170 -0.001 0.000 0.243 73 I C 2.305 178.541 176.117 0.198 0.000 1.085 73 I CA 1.187 62.612 61.300 0.208 0.000 1.347 73 I CB -1.455 36.583 38.000 0.063 0.000 1.044 73 I HN 0.339 nan 8.210 nan 0.000 0.408 74 I N 1.398 122.055 120.570 0.145 0.000 2.118 74 I HA -0.327 3.842 4.170 -0.001 0.000 0.241 74 I C 2.977 179.175 176.117 0.135 0.000 1.070 74 I CA 2.289 63.650 61.300 0.101 0.000 1.327 74 I CB -1.762 36.239 38.000 0.002 0.000 1.034 74 I HN 0.260 nan 8.210 nan 0.000 0.405 75 K N 1.055 121.553 120.400 0.164 0.000 2.063 75 K HA -0.110 4.209 4.320 -0.001 0.000 0.208 75 K C 2.345 179.044 176.600 0.165 0.000 1.048 75 K CA 1.599 57.985 56.287 0.165 0.000 0.928 75 K CB -1.817 30.809 32.500 0.210 0.000 0.713 75 K HN 0.526 nan 8.250 nan 0.000 0.442 76 G N 0.971 109.906 108.800 0.226 0.000 2.446 76 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 76 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 76 G C 1.820 176.890 174.900 0.282 0.000 1.168 76 G CA 1.153 46.386 45.100 0.221 0.000 0.771 76 G HN 0.530 nan 8.290 nan 0.000 0.551 77 I N 1.362 122.165 120.570 0.389 0.000 2.252 77 I HA -0.084 4.086 4.170 -0.001 0.000 0.245 77 I C 3.401 179.629 176.117 0.185 0.000 1.102 77 I CA 1.634 63.120 61.300 0.310 0.000 1.385 77 I CB -0.296 37.817 38.000 0.187 0.000 1.064 77 I HN 0.312 nan 8.210 nan 0.000 0.414 78 K N 0.202 120.690 120.400 0.147 0.000 2.057 78 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 78 K C 1.515 178.164 176.600 0.083 0.000 1.050 78 K CA 1.932 58.282 56.287 0.105 0.000 0.935 78 K CB -0.915 31.636 32.500 0.086 0.000 0.715 78 K HN 0.300 nan 8.250 nan 0.000 0.439 79 D N -0.916 119.529 120.400 0.076 0.000 2.352 79 D HA 0.042 4.681 4.640 -0.001 0.000 0.232 79 D C 1.527 177.841 176.300 0.023 0.000 1.055 79 D CA 0.396 54.422 54.000 0.043 0.000 0.891 79 D CB 0.505 41.324 40.800 0.032 0.000 0.897 79 D HN 0.557 nan 8.370 nan 0.000 0.529 80 R N -0.510 120.018 120.500 0.046 0.000 2.470 80 R HA 0.007 4.346 4.340 -0.001 0.000 0.210 80 R C 1.362 177.695 176.300 0.054 0.000 0.873 80 R CA 0.775 56.891 56.100 0.028 0.000 1.015 80 R CB 0.561 30.869 30.300 0.013 0.000 1.348 80 R HN 0.167 nan 8.270 nan 0.000 0.650 81 T N -4.712 109.892 114.554 0.083 0.000 2.964 81 T HA 0.253 4.602 4.350 -0.001 0.000 0.250 81 T C 1.170 175.919 174.700 0.081 0.000 0.982 81 T CA 0.562 62.714 62.100 0.086 0.000 0.959 81 T CB 1.082 70.018 68.868 0.112 0.000 1.141 81 T HN 0.253 nan 8.240 nan 0.000 0.494 82 G N 1.872 110.721 108.800 0.082 0.000 2.147 82 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.244 82 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.244 82 G C -0.113 174.840 174.900 0.087 0.000 1.005 82 G CA 0.296 45.440 45.100 0.072 0.000 0.713 82 G HN 0.671 nan 8.290 nan 0.000 0.515 83 L N -0.171 121.121 121.223 0.114 0.000 2.421 83 L HA 0.471 4.810 4.340 -0.001 0.000 0.263 83 L C 1.060 178.018 176.870 0.146 0.000 1.122 83 L CA -0.757 54.168 54.840 0.141 0.000 0.804 83 L CB 1.006 43.171 42.059 0.177 0.000 1.150 83 L HN 0.287 nan 8.230 nan 0.000 0.457 84 E N 1.749 122.056 120.200 0.178 0.000 1.944 84 E HA 0.244 4.593 4.350 -0.001 0.000 0.272 84 E C -0.650 176.080 176.600 0.218 0.000 1.195 84 E CA -0.544 55.963 56.400 0.179 0.000 0.926 84 E CB 0.656 30.483 29.700 0.213 0.000 1.051 84 E HN 0.595 nan 8.360 nan 0.000 0.404 85 A N 4.096 127.001 122.820 0.141 0.000 2.343 85 A HA 0.522 4.841 4.320 -0.001 0.000 0.305 85 A C -0.043 177.553 177.584 0.021 0.000 1.308 85 A CA -0.223 51.890 52.037 0.127 0.000 0.949 85 A CB 0.708 19.772 19.000 0.107 0.000 1.148 85 A HN 0.647 nan 8.150 nan 0.000 0.545 86 A N 6.009 128.825 122.820 -0.007 0.000 2.260 86 A HA 0.687 5.006 4.320 -0.001 0.000 0.312 86 A C -2.450 175.081 177.584 -0.089 0.000 1.321 86 A CA -1.664 50.237 52.037 -0.226 0.000 0.928 86 A CB 0.166 18.679 19.000 -0.812 0.000 1.158 86 A HN 0.620 nan 8.150 nan 0.000 0.542 87 P HA 0.159 nan 4.420 nan 0.000 0.278 87 P C -0.692 176.657 177.300 0.081 0.000 1.238 87 P CA 0.026 63.079 63.100 -0.079 0.000 0.794 87 P CB 0.622 32.106 31.700 -0.360 0.000 0.955 88 H N 1.079 120.161 119.070 0.020 0.000 2.525 88 H HA 0.428 4.983 4.556 -0.001 0.000 0.339 88 H C -0.369 175.040 175.328 0.135 0.000 1.109 88 H CA -0.692 55.411 56.048 0.091 0.000 1.352 88 H CB 1.367 31.236 29.762 0.179 0.000 1.461 88 H HN 0.278 nan 8.280 nan 0.000 0.533 89 L N 2.508 123.868 121.223 0.228 0.000 2.410 89 L HA 0.287 4.626 4.340 -0.001 0.000 0.270 89 L C -0.129 176.878 176.870 0.228 0.000 0.983 89 L CA -0.333 54.639 54.840 0.219 0.000 0.822 89 L CB 2.043 44.173 42.059 0.117 0.000 1.285 89 L HN 0.800 nan 8.230 nan 0.000 0.409 90 T N -0.193 114.540 114.554 0.299 0.000 2.927 90 T HA 0.403 4.752 4.350 -0.001 0.000 0.286 90 T C 0.206 174.996 174.700 0.150 0.000 1.040 90 T CA -0.542 61.681 62.100 0.204 0.000 1.010 90 T CB 1.274 70.254 68.868 0.186 0.000 1.177 90 T HN 0.628 nan 8.240 nan 0.000 0.546 91 C N 1.530 120.885 119.300 0.090 0.000 2.492 91 C HA 0.480 4.940 4.460 -0.001 0.000 0.317 91 C C 0.067 175.076 174.990 0.032 0.000 1.347 91 C CA -0.802 58.247 59.018 0.051 0.000 1.759 91 C CB -2.263 25.484 27.740 0.012 0.000 2.127 91 C HN 0.581 nan 8.230 nan 0.000 0.579 92 I N 1.213 121.816 120.570 0.056 0.000 2.392 92 I HA 0.338 4.508 4.170 -0.001 0.000 0.295 92 I C 0.931 177.077 176.117 0.049 0.000 0.985 92 I CA 0.590 61.906 61.300 0.026 0.000 1.221 92 I CB -0.147 37.852 38.000 -0.002 0.000 1.366 92 I HN 0.515 nan 8.210 nan 0.000 0.467 93 D N 3.348 123.765 120.400 0.027 0.000 2.708 93 D HA 0.075 4.714 4.640 -0.001 0.000 0.236 93 D C 0.169 176.506 176.300 0.061 0.000 1.146 93 D CA 1.099 55.121 54.000 0.038 0.000 0.662 93 D CB -1.386 39.439 40.800 0.041 0.000 1.059 93 D HN 1.150 nan 8.370 nan 0.000 0.428 94 A N -0.598 122.252 122.820 0.051 0.000 2.547 94 A HA 0.930 5.249 4.320 -0.001 0.000 0.297 94 A C 0.270 177.872 177.584 0.031 0.000 1.056 94 A CA 0.367 52.435 52.037 0.052 0.000 0.688 94 A CB 1.525 20.571 19.000 0.078 0.000 1.282 94 A HN 1.495 nan 8.150 nan 0.000 0.400 95 T N -0.203 114.366 114.554 0.025 0.000 2.928 95 T HA 0.586 4.936 4.350 -0.001 0.000 0.284 95 T C -2.133 172.578 174.700 0.017 0.000 1.008 95 T CA -1.836 60.274 62.100 0.017 0.000 1.057 95 T CB 1.297 70.173 68.868 0.013 0.000 1.018 95 T HN 0.201 nan 8.240 nan 0.000 0.493 96 P HA -0.019 nan 4.420 nan 0.000 0.219 96 P C 1.232 178.541 177.300 0.016 0.000 1.144 96 P CA 1.766 64.875 63.100 0.016 0.000 0.806 96 P CB -0.203 31.506 31.700 0.015 0.000 0.771 97 D N -0.862 119.547 120.400 0.014 0.000 2.324 97 D HA -0.029 4.610 4.640 -0.001 0.000 0.212 97 D C 1.830 178.138 176.300 0.012 0.000 0.984 97 D CA 0.286 54.294 54.000 0.013 0.000 0.885 97 D CB -0.813 39.993 40.800 0.011 0.000 0.996 97 D HN 0.244 nan 8.370 nan 0.000 0.505 98 E N -0.527 119.681 120.200 0.013 0.000 2.285 98 E HA 0.049 4.398 4.350 -0.001 0.000 0.194 98 E C 1.833 178.438 176.600 0.009 0.000 0.997 98 E CA 0.101 56.508 56.400 0.012 0.000 0.845 98 E CB -0.003 29.707 29.700 0.017 0.000 0.782 98 E HN 0.504 nan 8.360 nan 0.000 0.491 99 L N 0.163 121.395 121.223 0.015 0.000 2.552 99 L HA 0.003 4.342 4.340 -0.001 0.000 0.227 99 L C 2.207 179.079 176.870 0.004 0.000 1.146 99 L CA 0.391 55.239 54.840 0.013 0.000 0.858 99 L CB -0.025 42.047 42.059 0.023 0.000 0.969 99 L HN 0.043 nan 8.230 nan 0.000 0.451 100 R N -1.250 119.256 120.500 0.009 0.000 2.090 100 R HA -0.051 4.288 4.340 -0.001 0.000 0.219 100 R C 2.348 178.659 176.300 0.020 0.000 1.100 100 R CA 1.357 57.468 56.100 0.018 0.000 0.991 100 R CB -0.501 29.812 30.300 0.022 0.000 0.893 100 R HN 0.104 nan 8.270 nan 0.000 0.443 101 T N 1.007 115.565 114.554 0.006 0.000 2.788 101 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 101 T C 1.756 176.438 174.700 -0.030 0.000 1.044 101 T CA 1.038 63.138 62.100 -0.000 0.000 1.139 101 T CB -0.077 68.787 68.868 -0.006 0.000 0.867 101 T HN 0.114 nan 8.240 nan 0.000 0.454 102 I N 0.853 121.387 120.570 -0.059 0.000 2.676 102 I HA 0.032 4.201 4.170 -0.001 0.000 0.259 102 I C 2.789 178.801 176.117 -0.176 0.000 1.194 102 I CA 0.790 61.996 61.300 -0.158 0.000 1.473 102 I CB -0.377 37.546 38.000 -0.129 0.000 1.096 102 I HN 0.278 nan 8.210 nan 0.000 0.443 103 A N 1.124 123.926 122.820 -0.030 0.000 1.898 103 A HA -0.079 4.240 4.320 -0.001 0.000 0.214 103 A C 2.673 180.419 177.584 0.269 0.000 1.183 103 A CA 1.557 53.618 52.037 0.040 0.000 0.622 103 A CB -0.674 18.314 19.000 -0.019 0.000 0.824 103 A HN 0.369 nan 8.150 nan 0.000 0.444 104 R N 0.855 121.491 120.500 0.226 0.000 2.200 104 R HA -0.053 4.286 4.340 -0.001 0.000 0.208 104 R C 1.679 178.144 176.300 0.275 0.000 1.033 104 R CA 1.562 57.841 56.100 0.300 0.000 1.000 104 R CB -1.241 29.153 30.300 0.157 0.000 0.906 104 R HN 0.851 nan 8.270 nan 0.000 0.462 105 D N -0.574 119.908 120.400 0.137 0.000 2.117 105 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 105 D C 1.390 177.818 176.300 0.214 0.000 0.987 105 D CA 1.286 55.347 54.000 0.103 0.000 0.829 105 D CB -0.327 40.453 40.800 -0.034 0.000 0.961 105 D HN 0.465 nan 8.370 nan 0.000 0.460 106 Y N 0.071 120.525 120.300 0.257 0.000 2.145 106 Y HA -0.130 4.420 4.550 -0.001 0.000 0.286 106 Y C 2.484 178.562 175.900 0.297 0.000 1.145 106 Y CA 0.797 59.030 58.100 0.222 0.000 1.148 106 Y CB -1.145 37.433 38.460 0.196 0.000 0.981 106 Y HN 0.169 nan 8.280 nan 0.000 0.507 107 W N 1.491 123.052 121.300 0.435 0.000 2.363 107 W HA -0.182 4.477 4.660 -0.001 0.000 0.296 107 W C 0.611 177.202 176.519 0.120 0.000 1.212 107 W CA 1.664 59.128 57.345 0.199 0.000 1.260 107 W CB -0.396 29.080 29.460 0.027 0.000 1.131 107 W HN 0.102 nan 8.180 nan 0.000 0.530 108 N N 1.234 120.177 118.700 0.405 0.000 2.416 108 N HA -0.051 4.688 4.740 -0.001 0.000 0.215 108 N C -0.375 175.247 175.510 0.185 0.000 1.208 108 N CA 0.602 53.813 53.050 0.268 0.000 0.834 108 N CB -0.228 38.389 38.487 0.217 0.000 1.072 108 N HN 0.276 nan 8.380 nan 0.000 0.472 109 N N -1.442 117.359 118.700 0.168 0.000 1.986 109 N HA 0.144 4.883 4.740 -0.001 0.000 0.227 109 N C 0.907 176.465 175.510 0.079 0.000 1.387 109 N CA 0.528 53.666 53.050 0.148 0.000 0.810 109 N CB 1.252 39.878 38.487 0.231 0.000 1.140 109 N HN 0.155 nan 8.380 nan 0.000 0.504 110 G N 0.330 109.130 108.800 0.001 0.000 2.195 110 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.224 110 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.224 110 G C -0.414 174.422 174.900 -0.107 0.000 0.990 110 G CA -0.374 44.679 45.100 -0.078 0.000 0.639 110 G HN 0.121 nan 8.290 nan 0.000 0.514 111 I N 1.498 122.050 120.570 -0.029 0.000 2.308 111 I HA 0.605 4.774 4.170 -0.001 0.000 0.293 111 I C 1.418 177.533 176.117 -0.002 0.000 1.078 111 I CA 0.925 62.214 61.300 -0.019 0.000 1.292 111 I CB 1.035 39.025 38.000 -0.016 0.000 1.423 111 I HN 0.309 nan 8.210 nan 0.000 0.493 112 R N 4.293 124.731 120.500 -0.105 0.000 2.404 112 R HA 0.212 4.552 4.340 -0.001 0.000 0.237 112 R C 0.409 176.812 176.300 0.172 0.000 0.907 112 R CA 0.182 56.183 56.100 -0.164 0.000 1.063 112 R CB -0.655 29.324 30.300 -0.535 0.000 1.134 112 R HN 0.756 nan 8.270 nan 0.000 0.529 113 H N -0.503 118.568 119.070 0.001 0.000 2.505 113 H HA 0.726 5.281 4.556 -0.001 0.000 0.338 113 H C -1.310 173.970 175.328 -0.080 0.000 1.057 113 H CA -0.759 55.258 56.048 -0.053 0.000 1.202 113 H CB 1.120 30.771 29.762 -0.185 0.000 1.466 113 H HN 0.182 nan 8.280 nan 0.000 0.499 114 I N 5.383 126.055 120.570 0.170 0.000 2.619 114 I HA 0.134 4.303 4.170 -0.001 0.000 0.292 114 I C -0.690 175.386 176.117 -0.069 0.000 1.100 114 I CA -1.119 60.131 61.300 -0.083 0.000 1.043 114 I CB 2.469 40.384 38.000 -0.141 0.000 1.239 114 I HN 0.345 nan 8.210 nan 0.000 0.420 115 V N 5.160 124.965 119.914 -0.181 0.000 2.339 115 V HA 0.412 4.531 4.120 -0.001 0.000 0.261 115 V C 0.610 176.627 176.094 -0.129 0.000 1.058 115 V CA -0.463 61.696 62.300 -0.234 0.000 0.897 115 V CB 0.877 32.317 31.823 -0.638 0.000 1.052 115 V HN 0.785 nan 8.190 nan 0.000 0.480 116 A N 7.187 129.974 122.820 -0.055 0.000 2.309 116 A HA 0.841 5.161 4.320 -0.001 0.000 0.290 116 A C -0.569 177.035 177.584 0.032 0.000 1.206 116 A CA -0.157 51.880 52.037 0.001 0.000 0.850 116 A CB 0.180 19.185 19.000 0.008 0.000 1.118 116 A HN 0.772 nan 8.150 nan 0.000 0.523 117 L N 1.341 122.607 121.223 0.072 0.000 2.409 117 L HA 0.561 4.900 4.340 -0.001 0.000 0.255 117 L C 1.470 178.405 176.870 0.109 0.000 1.027 117 L CA -0.839 54.065 54.840 0.107 0.000 0.834 117 L CB 1.433 43.574 42.059 0.137 0.000 1.426 117 L HN 0.812 nan 8.230 nan 0.000 0.411 118 R N 1.084 121.649 120.500 0.109 0.000 2.100 118 R HA 0.249 4.588 4.340 -0.001 0.000 0.220 118 R C 0.227 176.567 176.300 0.065 0.000 1.091 118 R CA 1.097 57.237 56.100 0.068 0.000 0.986 118 R CB 0.270 30.593 30.300 0.039 0.000 0.888 118 R HN 0.959 nan 8.270 nan 0.000 0.444 119 G N 1.560 110.418 108.800 0.096 0.000 2.697 119 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.686 119 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.686 119 G C -1.524 173.412 174.900 0.059 0.000 1.179 119 G CA -0.407 44.743 45.100 0.083 0.000 0.765 119 G HN 0.282 nan 8.290 nan 0.000 0.649 120 D N 0.383 120.812 120.400 0.049 0.000 2.424 120 D HA 0.303 4.942 4.640 -0.001 0.000 0.244 120 D C 1.182 177.476 176.300 -0.011 0.000 1.134 120 D CA 0.271 54.284 54.000 0.021 0.000 0.881 120 D CB 0.876 41.674 40.800 -0.002 0.000 1.191 120 D HN 0.456 nan 8.370 nan 0.000 0.445 121 L N 4.063 125.276 121.223 -0.017 0.000 2.360 121 L HA 0.214 4.553 4.340 -0.001 0.000 0.276 121 L C -1.749 175.097 176.870 -0.041 0.000 1.121 121 L CA -1.660 53.161 54.840 -0.031 0.000 0.845 121 L CB 0.023 42.065 42.059 -0.030 0.000 1.143 121 L HN 0.113 nan 8.230 nan 0.000 0.452 122 P HA 0.026 nan 4.420 nan 0.000 0.264 122 P C -1.847 175.428 177.300 -0.042 0.000 1.183 122 P CA -0.760 62.314 63.100 -0.044 0.000 0.763 122 P CB 0.095 31.773 31.700 -0.038 0.000 0.807 123 P HA -0.188 nan 4.420 nan 0.000 0.218 123 P C 0.935 178.214 177.300 -0.036 0.000 1.152 123 P CA 1.643 64.717 63.100 -0.044 0.000 0.857 123 P CB -0.245 31.428 31.700 -0.044 0.000 0.787 129 E N -0.213 119.908 120.200 -0.132 0.000 2.445 129 E HA 0.215 4.564 4.350 -0.001 0.000 0.189 129 E C 0.369 176.938 176.600 -0.051 0.000 1.069 129 E CA 0.399 56.757 56.400 -0.071 0.000 0.871 129 E CB -0.024 29.678 29.700 0.004 0.000 0.991 129 E HN 0.402 nan 8.360 nan 0.000 0.481 130 M N 0.775 120.285 119.600 -0.149 0.000 2.072 130 M HA 0.564 5.044 4.480 -0.001 0.000 0.331 130 M C -1.437 174.779 176.300 -0.141 0.000 1.004 130 M CA -0.728 54.539 55.300 -0.055 0.000 0.952 130 M CB 0.886 33.470 32.600 -0.025 0.000 1.511 130 M HN 0.245 nan 8.290 nan 0.000 0.422 131 Y N 1.592 121.890 120.300 -0.003 0.000 2.518 131 Y HA 0.553 5.102 4.550 -0.001 0.000 0.332 131 Y C 1.337 177.241 175.900 0.007 0.000 1.276 131 Y CA 0.100 58.196 58.100 -0.007 0.000 1.418 131 Y CB 0.605 39.052 38.460 -0.022 0.000 1.527 131 Y HN 0.767 nan 8.280 nan 0.000 0.549 132 A N -0.023 122.920 122.820 0.205 0.000 1.902 132 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 132 A C 2.238 179.883 177.584 0.102 0.000 1.181 132 A CA 2.354 54.466 52.037 0.126 0.000 0.623 132 A CB -1.492 17.582 19.000 0.123 0.000 0.818 132 A HN 0.776 nan 8.150 nan 0.000 0.443 133 S N 0.465 116.227 115.700 0.103 0.000 2.370 133 S HA -0.236 4.233 4.470 -0.001 0.000 0.226 133 S C 1.449 176.089 174.600 0.066 0.000 1.033 133 S CA 1.558 59.796 58.200 0.064 0.000 1.011 133 S CB -0.693 62.526 63.200 0.032 0.000 0.852 133 S HN 0.580 nan 8.310 nan 0.000 0.457 134 D N 1.219 121.676 120.400 0.094 0.000 2.178 134 D HA -0.019 4.620 4.640 -0.001 0.000 0.201 134 D C 1.863 178.199 176.300 0.060 0.000 0.980 134 D CA 0.875 54.922 54.000 0.079 0.000 0.842 134 D CB -0.296 40.565 40.800 0.103 0.000 0.948 134 D HN 0.372 nan 8.370 nan 0.000 0.472 135 L N 0.702 121.962 121.223 0.062 0.000 2.109 135 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 135 L C 2.235 179.125 176.870 0.033 0.000 1.086 135 L CA 1.075 55.942 54.840 0.044 0.000 0.760 135 L CB -0.355 41.734 42.059 0.049 0.000 0.910 135 L HN -0.186 nan 8.230 nan 0.000 0.437 136 V N -0.572 119.367 119.914 0.040 0.000 2.287 136 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 136 V C 2.453 178.572 176.094 0.041 0.000 1.053 136 V CA 2.330 64.652 62.300 0.037 0.000 1.027 136 V CB -1.324 30.522 31.823 0.039 0.000 0.646 136 V HN 0.524 nan 8.190 nan 0.000 0.447 137 T N 0.336 114.914 114.554 0.040 0.000 2.788 137 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 137 T C 1.787 176.510 174.700 0.040 0.000 1.044 137 T CA 1.383 63.505 62.100 0.038 0.000 1.139 137 T CB -0.346 68.541 68.868 0.032 0.000 0.867 137 T HN 0.247 nan 8.240 nan 0.000 0.454 138 L N 0.245 121.489 121.223 0.035 0.000 2.549 138 L HA 0.192 4.532 4.340 -0.001 0.000 0.229 138 L C 1.684 178.575 176.870 0.034 0.000 1.158 138 L CA 1.173 56.032 54.840 0.031 0.000 0.842 138 L CB -0.403 41.672 42.059 0.026 0.000 0.952 138 L HN 0.271 nan 8.230 nan 0.000 0.452 139 L N -1.880 119.366 121.223 0.039 0.000 2.362 139 L HA 0.010 4.349 4.340 -0.001 0.000 0.204 139 L C 2.320 179.314 176.870 0.208 0.000 1.060 139 L CA 0.266 55.136 54.840 0.050 0.000 0.827 139 L CB -0.284 41.739 42.059 -0.061 0.000 1.027 139 L HN 0.107 nan 8.230 nan 0.000 0.474 140 K N 1.047 121.540 120.400 0.156 0.000 2.113 140 K HA -0.241 4.079 4.320 -0.001 0.000 0.208 140 K C 1.882 178.536 176.600 0.090 0.000 1.047 140 K CA 2.070 58.445 56.287 0.146 0.000 0.928 140 K CB 0.096 32.646 32.500 0.084 0.000 0.716 140 K HN 0.493 nan 8.250 nan 0.000 0.446 141 E N -0.051 120.188 120.200 0.066 0.000 2.046 141 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 141 E C 1.994 178.600 176.600 0.010 0.000 0.982 141 E CA 1.219 57.633 56.400 0.023 0.000 0.800 141 E CB -0.504 29.208 29.700 0.020 0.000 0.756 141 E HN 0.029 nan 8.360 nan 0.000 0.449 142 V N 1.484 121.441 119.914 0.072 0.000 2.250 142 V HA -0.213 3.906 4.120 -0.001 0.000 0.250 142 V C 1.290 177.354 176.094 -0.050 0.000 1.060 142 V CA 1.828 64.175 62.300 0.079 0.000 1.030 142 V CB -0.773 31.190 31.823 0.232 0.000 0.643 142 V HN 0.613 nan 8.190 nan 0.000 0.445 143 A N -1.313 121.502 122.820 -0.008 0.000 2.581 143 A HA 0.546 4.866 4.320 -0.001 0.000 0.290 143 A C -1.349 176.072 177.584 -0.271 0.000 1.119 143 A CA -0.183 51.529 52.037 -0.540 0.000 0.670 143 A CB 1.004 19.131 19.000 -1.455 0.000 1.280 143 A HN 0.113 nan 8.150 nan 0.000 0.425 144 D N 0.832 120.975 120.400 -0.428 0.000 2.631 144 D HA 0.487 5.127 4.640 -0.001 0.000 0.227 144 D C -0.710 175.721 176.300 0.218 0.000 1.146 144 D CA 0.104 54.093 54.000 -0.020 0.000 1.009 144 D CB -0.889 39.909 40.800 -0.004 0.000 1.057 144 D HN 0.233 nan 8.370 nan 0.000 0.509 145 F N 0.386 120.521 119.950 0.307 0.000 2.399 145 F HA 0.236 4.762 4.527 -0.001 0.000 0.313 145 F C 1.159 177.028 175.800 0.114 0.000 1.202 145 F CA -0.487 57.699 58.000 0.309 0.000 1.192 145 F CB 0.509 39.660 39.000 0.251 0.000 1.256 145 F HN 0.009 nan 8.300 nan 0.000 0.558 146 D N 1.544 122.083 120.400 0.231 0.000 2.380 146 D HA 0.357 4.996 4.640 -0.001 0.000 0.230 146 D C -0.724 175.595 176.300 0.032 0.000 1.154 146 D CA 0.010 53.993 54.000 -0.028 0.000 0.859 146 D CB 0.411 41.004 40.800 -0.344 0.000 1.045 146 D HN 0.083 nan 8.370 nan 0.000 0.495 147 I N 2.007 122.598 120.570 0.035 0.000 2.331 147 I HA 0.235 4.404 4.170 -0.001 0.000 0.292 147 I C 0.274 176.391 176.117 -0.001 0.000 0.998 147 I CA -0.502 60.827 61.300 0.047 0.000 1.267 147 I CB 1.306 39.337 38.000 0.053 0.000 1.386 147 I HN 0.209 nan 8.210 nan 0.000 0.476 148 S N 6.201 121.915 115.700 0.022 0.000 2.473 148 S HA 0.911 5.381 4.470 -0.001 0.000 0.307 148 S C -0.374 174.211 174.600 -0.025 0.000 1.094 148 S CA -0.727 57.471 58.200 -0.005 0.000 1.070 148 S CB 1.638 64.860 63.200 0.038 0.000 1.019 148 S HN 0.530 nan 8.310 nan 0.000 0.480 149 V N -0.655 119.250 119.914 -0.017 0.000 3.113 149 V HA 1.013 5.132 4.120 -0.001 0.000 0.316 149 V C 0.104 176.191 176.094 -0.012 0.000 1.125 149 V CA -1.266 61.034 62.300 -0.001 0.000 1.026 149 V CB 1.045 32.888 31.823 0.032 0.000 1.080 149 V HN 1.279 nan 8.190 nan 0.000 0.444 150 A N 1.021 123.843 122.820 0.004 0.000 2.331 150 A HA 0.922 5.242 4.320 -0.001 0.000 0.283 150 A C 0.212 177.693 177.584 -0.171 0.000 1.142 150 A CA 0.052 52.027 52.037 -0.102 0.000 0.812 150 A CB 0.495 19.454 19.000 -0.068 0.000 1.074 150 A HN 2.220 nan 8.150 nan 0.000 0.497 151 A N 1.426 124.050 122.820 -0.328 0.000 2.374 151 A HA 0.737 5.057 4.320 -0.001 0.000 0.317 151 A C -1.511 175.708 177.584 -0.608 0.000 1.094 151 A CA -0.446 51.474 52.037 -0.195 0.000 0.765 151 A CB 0.816 19.883 19.000 0.112 0.000 1.268 151 A HN 0.794 nan 8.150 nan 0.000 0.438 152 Y N 1.878 122.071 120.300 -0.178 0.000 2.555 152 Y HA 0.362 4.911 4.550 -0.001 0.000 0.326 152 Y C -2.060 173.367 175.900 -0.789 0.000 0.984 152 Y CA -2.033 55.874 58.100 -0.321 0.000 1.298 152 Y CB 1.456 39.835 38.460 -0.135 0.000 1.094 152 Y HN 0.529 nan 8.280 nan 0.000 0.500 153 P HA -0.174 nan 4.420 nan 0.000 0.217 153 P C 0.401 177.407 177.300 -0.490 0.000 1.148 153 P CA 1.648 64.102 63.100 -1.077 0.000 0.828 153 P CB 0.387 31.766 31.700 -0.535 0.000 0.783 154 E N -1.229 118.822 120.200 -0.249 0.000 2.499 154 E HA 0.227 4.577 4.350 -0.001 0.000 0.199 154 E C -0.692 175.868 176.600 -0.066 0.000 1.016 154 E CA -0.285 56.052 56.400 -0.106 0.000 0.933 154 E CB 0.354 30.025 29.700 -0.049 0.000 1.050 154 E HN -0.191 nan 8.360 nan 0.000 0.462 155 V N 1.957 121.831 119.914 -0.067 0.000 3.456 155 V HA -0.239 3.880 4.120 -0.001 0.000 0.495 155 V C 0.058 176.116 176.094 -0.059 0.000 0.682 155 V CA 0.297 62.588 62.300 -0.014 0.000 2.042 155 V CB -0.829 30.990 31.823 -0.007 0.000 2.479 155 V HN 0.593 nan 8.190 nan 0.000 0.506 156 H N 7.473 126.382 119.070 -0.268 0.000 2.928 156 H HA 0.110 4.665 4.556 -0.001 0.000 0.338 156 H C -1.432 173.739 175.328 -0.262 0.000 1.047 156 H CA -0.497 55.239 56.048 -0.520 0.000 1.435 156 H CB 1.582 30.868 29.762 -0.793 0.000 1.428 156 H HN 0.392 nan 8.280 nan 0.000 0.590 157 P HA -0.177 nan 4.420 nan 0.000 0.216 157 P C 0.853 178.168 177.300 0.025 0.000 1.154 157 P CA 1.787 64.768 63.100 -0.198 0.000 0.865 157 P CB 0.249 31.760 31.700 -0.315 0.000 0.789 158 E N -0.834 119.545 120.200 0.298 0.000 2.285 158 E HA 0.107 4.457 4.350 -0.001 0.000 0.194 158 E C 0.825 177.470 176.600 0.075 0.000 0.997 158 E CA -0.179 56.324 56.400 0.172 0.000 0.845 158 E CB -0.224 29.570 29.700 0.158 0.000 0.782 158 E HN 0.165 nan 8.360 nan 0.000 0.491 159 A N 1.341 124.205 122.820 0.074 0.000 2.540 159 A HA 0.183 4.502 4.320 -0.001 0.000 0.239 159 A C 1.445 179.030 177.584 0.002 0.000 1.061 159 A CA 0.869 52.905 52.037 -0.002 0.000 0.758 159 A CB 0.246 19.244 19.000 -0.003 0.000 0.991 159 A HN 0.260 nan 8.150 nan 0.000 0.502 160 K N 1.072 121.466 120.400 -0.011 0.000 2.217 160 K HA 0.247 4.567 4.320 -0.001 0.000 0.202 160 K C 0.868 177.466 176.600 -0.003 0.000 1.051 160 K CA 1.779 58.062 56.287 -0.007 0.000 0.952 160 K CB -0.663 31.829 32.500 -0.013 0.000 0.736 160 K HN 2.045 nan 8.250 nan 0.000 0.453 161 S N -4.403 111.296 115.700 -0.001 0.000 2.611 161 S HA 0.622 5.092 4.470 -0.001 0.000 0.268 161 S C 1.066 175.676 174.600 0.018 0.000 1.156 161 S CA -0.138 58.066 58.200 0.006 0.000 0.817 161 S CB 1.168 64.371 63.200 0.004 0.000 1.122 161 S HN 0.655 nan 8.310 nan 0.000 0.466 162 A N 0.795 123.631 122.820 0.028 0.000 1.877 162 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 162 A C 2.124 179.747 177.584 0.064 0.000 1.186 162 A CA 2.309 54.378 52.037 0.054 0.000 0.620 162 A CB -1.307 17.728 19.000 0.058 0.000 0.822 162 A HN 0.870 nan 8.150 nan 0.000 0.443 163 Q N -0.111 119.712 119.800 0.038 0.000 2.084 163 Q HA -0.050 4.290 4.340 -0.001 0.000 0.202 163 Q C 2.068 178.079 176.000 0.019 0.000 0.978 163 Q CA 2.249 58.068 55.803 0.026 0.000 0.844 163 Q CB -0.671 28.072 28.738 0.009 0.000 0.898 163 Q HN 0.558 nan 8.270 nan 0.000 0.426 164 A N 0.161 122.985 122.820 0.007 0.000 1.933 164 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 164 A C 1.976 179.557 177.584 -0.005 0.000 1.175 164 A CA 1.873 53.903 52.037 -0.011 0.000 0.628 164 A CB -0.880 18.106 19.000 -0.024 0.000 0.814 164 A HN 0.502 nan 8.150 nan 0.000 0.444 165 D N -0.690 119.724 120.400 0.023 0.000 2.144 165 D HA -0.112 4.528 4.640 -0.001 0.000 0.200 165 D C 1.782 178.144 176.300 0.103 0.000 0.978 165 D CA 1.061 55.091 54.000 0.050 0.000 0.833 165 D CB -0.194 40.649 40.800 0.072 0.000 0.961 165 D HN 0.258 nan 8.370 nan 0.000 0.470 166 L N 0.315 121.609 121.223 0.119 0.000 2.017 166 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 166 L C 2.156 179.056 176.870 0.050 0.000 1.073 166 L CA 1.458 56.373 54.840 0.125 0.000 0.745 166 L CB -0.624 41.485 42.059 0.083 0.000 0.894 166 L HN 0.102 nan 8.230 nan 0.000 0.432 167 L N -0.233 121.000 121.223 0.018 0.000 2.131 167 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 167 L C 2.337 179.201 176.870 -0.010 0.000 1.092 167 L CA 1.474 56.309 54.840 -0.008 0.000 0.759 167 L CB -0.822 41.225 42.059 -0.021 0.000 0.903 167 L HN 0.462 nan 8.230 nan 0.000 0.435 168 N N 0.689 119.385 118.700 -0.006 0.000 2.142 168 N HA -0.222 4.517 4.740 -0.001 0.000 0.186 168 N C 1.784 177.306 175.510 0.020 0.000 1.023 168 N CA 1.142 54.181 53.050 -0.020 0.000 0.852 168 N CB -0.155 38.308 38.487 -0.041 0.000 0.998 168 N HN 0.156 nan 8.380 nan 0.000 0.424 169 L N 1.225 122.486 121.223 0.064 0.000 2.042 169 L HA -0.091 4.249 4.340 -0.001 0.000 0.210 169 L C 2.182 179.074 176.870 0.036 0.000 1.076 169 L CA 1.858 56.747 54.840 0.082 0.000 0.749 169 L CB -0.907 41.235 42.059 0.139 0.000 0.893 169 L HN 0.209 nan 8.230 nan 0.000 0.432 170 K N -0.518 119.890 120.400 0.013 0.000 2.063 170 K HA -0.267 4.052 4.320 -0.001 0.000 0.208 170 K C 2.443 179.039 176.600 -0.006 0.000 1.048 170 K CA 1.746 58.028 56.287 -0.009 0.000 0.928 170 K CB -0.223 32.264 32.500 -0.022 0.000 0.713 170 K HN 0.356 nan 8.250 nan 0.000 0.442 171 R N 0.919 121.415 120.500 -0.007 0.000 2.081 171 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 171 R C 1.870 178.172 176.300 0.003 0.000 1.131 171 R CA 1.764 57.859 56.100 -0.009 0.000 0.960 171 R CB 0.037 30.323 30.300 -0.024 0.000 0.856 171 R HN 0.132 nan 8.270 nan 0.000 0.436 172 K N -0.226 120.183 120.400 0.014 0.000 2.148 172 K HA -0.059 4.261 4.320 -0.001 0.000 0.204 172 K C 2.005 178.617 176.600 0.020 0.000 1.050 172 K CA 1.328 57.631 56.287 0.026 0.000 0.942 172 K CB 0.087 32.613 32.500 0.044 0.000 0.724 172 K HN 0.062 nan 8.250 nan 0.000 0.446 173 V N 2.202 122.124 119.914 0.013 0.000 2.323 173 V HA -0.214 3.905 4.120 -0.001 0.000 0.244 173 V C 1.627 177.721 176.094 0.001 0.000 1.041 173 V CA 1.827 64.129 62.300 0.004 0.000 1.025 173 V CB -0.389 31.431 31.823 -0.006 0.000 0.656 173 V HN 0.261 nan 8.190 nan 0.000 0.451 174 D N 0.652 121.051 120.400 -0.002 0.000 2.221 174 D HA -0.124 4.515 4.640 -0.001 0.000 0.204 174 D C 2.125 178.428 176.300 0.005 0.000 0.982 174 D CA 1.506 55.505 54.000 -0.003 0.000 0.857 174 D CB -0.171 40.625 40.800 -0.007 0.000 0.934 174 D HN 0.468 nan 8.370 nan 0.000 0.475 175 A N -0.142 122.684 122.820 0.010 0.000 2.067 175 A HA 0.221 4.541 4.320 -0.001 0.000 0.219 175 A C 1.909 179.507 177.584 0.025 0.000 1.158 175 A CA 1.835 53.883 52.037 0.018 0.000 0.661 175 A CB 0.027 19.041 19.000 0.024 0.000 0.801 175 A HN 0.341 nan 8.150 nan 0.000 0.452 176 G N -3.141 105.673 108.800 0.022 0.000 2.870 176 G HA2 0.300 4.259 3.960 -0.001 0.000 0.216 176 G HA3 0.300 4.259 3.960 -0.001 0.000 0.216 176 G C 0.268 175.183 174.900 0.025 0.000 0.973 176 G CA 0.009 45.126 45.100 0.029 0.000 0.807 176 G HN 1.248 nan 8.290 nan 0.000 0.573 177 A N 1.446 124.277 122.820 0.017 0.000 2.484 177 A HA 0.494 4.813 4.320 -0.001 0.000 0.268 177 A C 1.222 178.800 177.584 -0.011 0.000 1.114 177 A CA 0.678 52.719 52.037 0.007 0.000 0.780 177 A CB -0.170 18.836 19.000 0.010 0.000 1.061 177 A HN 0.650 nan 8.150 nan 0.000 0.505 178 N N 2.457 121.138 118.700 -0.031 0.000 2.336 178 N HA 0.061 4.800 4.740 -0.001 0.000 0.189 178 N C 0.166 175.642 175.510 -0.058 0.000 1.113 178 N CA 0.079 53.100 53.050 -0.049 0.000 0.858 178 N CB 0.199 38.644 38.487 -0.071 0.000 0.970 178 N HN 0.829 nan 8.380 nan 0.000 0.471 179 R N -1.081 119.390 120.500 -0.048 0.000 2.739 179 R HA 0.623 4.963 4.340 -0.001 0.000 0.266 179 R C -2.271 174.017 176.300 -0.019 0.000 1.044 179 R CA -0.920 55.157 56.100 -0.037 0.000 0.885 179 R CB 0.813 31.081 30.300 -0.053 0.000 1.260 179 R HN -0.065 nan 8.270 nan 0.000 0.477 180 A N 3.153 125.971 122.820 -0.004 0.000 2.355 180 A HA 0.761 5.080 4.320 -0.001 0.000 0.317 180 A C -0.761 176.827 177.584 0.006 0.000 1.094 180 A CA -0.980 51.063 52.037 0.009 0.000 0.764 180 A CB 1.127 20.152 19.000 0.042 0.000 1.230 180 A HN 0.621 nan 8.150 nan 0.000 0.448 181 I N 2.291 122.848 120.570 -0.022 0.000 2.406 181 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 181 I C 0.796 176.908 176.117 -0.007 0.000 0.999 181 I CA -0.491 60.788 61.300 -0.035 0.000 1.124 181 I CB 2.271 40.184 38.000 -0.145 0.000 1.289 181 I HN 0.814 nan 8.210 nan 0.000 0.441 182 T N 1.994 116.585 114.554 0.061 0.000 2.868 182 T HA 0.247 4.596 4.350 -0.001 0.000 0.292 182 T C -0.076 174.669 174.700 0.076 0.000 1.028 182 T CA -0.593 61.532 62.100 0.043 0.000 1.059 182 T CB 1.526 70.525 68.868 0.218 0.000 0.991 182 T HN 0.501 nan 8.240 nan 0.000 0.531 183 Q N 1.119 120.856 119.800 -0.105 0.000 2.421 183 Q HA 0.346 4.685 4.340 -0.001 0.000 0.255 183 Q C -0.290 175.738 176.000 0.047 0.000 1.013 183 Q CA -0.587 55.156 55.803 -0.100 0.000 0.895 183 Q CB -0.056 28.563 28.738 -0.199 0.000 1.271 183 Q HN 0.653 nan 8.270 nan 0.000 0.460 184 F N 1.854 121.853 119.950 0.081 0.000 2.490 184 F HA 0.531 5.058 4.527 -0.001 0.000 0.336 184 F C -0.315 175.371 175.800 -0.189 0.000 1.178 184 F CA -0.973 56.968 58.000 -0.098 0.000 1.301 184 F CB 0.112 38.998 39.000 -0.189 0.000 1.175 184 F HN 0.403 nan 8.300 nan 0.000 0.593 185 F N -1.373 118.436 119.950 -0.235 0.000 2.686 185 F HA 0.669 5.196 4.527 -0.001 0.000 0.311 185 F C -1.221 174.230 175.800 -0.581 0.000 1.128 185 F CA -1.845 55.952 58.000 -0.339 0.000 0.946 185 F CB 0.895 39.837 39.000 -0.098 0.000 1.336 185 F HN 0.414 nan 8.300 nan 0.000 0.457 186 F N -1.158 119.056 119.950 0.440 0.000 2.831 186 F HA 0.230 4.757 4.527 -0.001 0.000 0.334 186 F C 0.363 176.464 175.800 0.501 0.000 1.071 186 F CA -0.250 57.967 58.000 0.362 0.000 1.172 186 F CB 0.593 39.725 39.000 0.220 0.000 1.054 186 F HN 0.433 nan 8.300 nan 0.000 0.572 187 D N 1.521 122.289 120.400 0.613 0.000 2.456 187 D HA 0.080 4.719 4.640 -0.001 0.000 0.219 187 D C 1.176 177.742 176.300 0.442 0.000 1.126 187 D CA 0.306 54.599 54.000 0.488 0.000 0.890 187 D CB 1.482 42.482 40.800 0.332 0.000 1.025 187 D HN 0.066 nan 8.370 nan 0.000 0.511 188 V N 4.517 124.705 119.914 0.458 0.000 2.392 188 V HA -0.217 3.903 4.120 -0.001 0.000 0.249 188 V C 1.815 178.047 176.094 0.231 0.000 1.059 188 V CA 1.944 64.478 62.300 0.390 0.000 1.051 188 V CB -0.141 31.887 31.823 0.342 0.000 0.658 188 V HN 0.549 nan 8.190 nan 0.000 0.455 189 E N -0.116 120.199 120.200 0.192 0.000 2.085 189 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 189 E C 2.372 179.016 176.600 0.072 0.000 0.994 189 E CA 1.605 58.079 56.400 0.123 0.000 0.801 189 E CB -0.254 29.516 29.700 0.118 0.000 0.743 189 E HN 0.637 nan 8.360 nan 0.000 0.453 190 S N 0.427 116.167 115.700 0.067 0.000 2.370 190 S HA -0.204 4.265 4.470 -0.001 0.000 0.226 190 S C 1.752 176.306 174.600 -0.077 0.000 1.033 190 S CA 1.295 59.498 58.200 0.006 0.000 1.011 190 S CB -0.389 62.817 63.200 0.011 0.000 0.852 190 S HN 0.393 nan 8.310 nan 0.000 0.457 191 Y N 2.204 122.298 120.300 -0.343 0.000 2.200 191 Y HA -0.048 4.502 4.550 -0.001 0.000 0.290 191 Y C 1.843 177.670 175.900 -0.123 0.000 1.137 191 Y CA 1.220 59.045 58.100 -0.460 0.000 1.163 191 Y CB -0.441 37.378 38.460 -1.068 0.000 0.988 191 Y HN 0.128 nan 8.280 nan 0.000 0.518 192 L N -0.097 121.037 121.223 -0.148 0.000 2.046 192 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 192 L C 2.674 179.443 176.870 -0.168 0.000 1.077 192 L CA 1.545 56.290 54.840 -0.158 0.000 0.747 192 L CB -0.555 41.524 42.059 0.033 0.000 0.896 192 L HN 0.139 nan 8.230 nan 0.000 0.432 193 R N -0.810 119.641 120.500 -0.081 0.000 2.096 193 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 193 R C 2.285 178.544 176.300 -0.068 0.000 1.127 193 R CA 1.564 57.633 56.100 -0.053 0.000 0.968 193 R CB -0.393 29.906 30.300 -0.001 0.000 0.861 193 R HN 0.215 nan 8.270 nan 0.000 0.440 194 F N 1.637 121.446 119.950 -0.235 0.000 2.146 194 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 194 F C 2.492 178.123 175.800 -0.282 0.000 1.096 194 F CA 1.377 59.237 58.000 -0.234 0.000 1.275 194 F CB -0.171 38.679 39.000 -0.251 0.000 1.008 194 F HN -0.205 nan 8.300 nan 0.000 0.480 195 R N 0.277 120.486 120.500 -0.486 0.000 2.105 195 R HA -0.173 4.166 4.340 -0.001 0.000 0.239 195 R C 1.836 177.909 176.300 -0.379 0.000 1.135 195 R CA 2.096 57.880 56.100 -0.528 0.000 0.967 195 R CB -0.502 29.462 30.300 -0.561 0.000 0.861 195 R HN 0.237 nan 8.270 nan 0.000 0.442 196 D N -0.117 120.114 120.400 -0.281 0.000 2.117 196 D HA -0.125 4.514 4.640 -0.001 0.000 0.198 196 D C 1.954 178.128 176.300 -0.211 0.000 0.982 196 D CA 1.047 54.930 54.000 -0.195 0.000 0.828 196 D CB -0.133 40.589 40.800 -0.130 0.000 0.967 196 D HN 0.167 nan 8.370 nan 0.000 0.464 197 R N -0.104 120.246 120.500 -0.251 0.000 2.096 197 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 197 R C 2.378 178.499 176.300 -0.298 0.000 1.127 197 R CA 0.947 56.906 56.100 -0.234 0.000 0.968 197 R CB -0.348 29.830 30.300 -0.203 0.000 0.861 197 R HN 0.182 nan 8.270 nan 0.000 0.440 198 C N -0.912 118.111 119.300 -0.462 0.000 2.429 198 C HA -0.051 4.408 4.460 -0.001 0.000 0.277 198 C C 2.514 177.360 174.990 -0.239 0.000 1.262 198 C CA 0.530 59.302 59.018 -0.410 0.000 1.733 198 C CB -0.562 26.861 27.740 -0.528 0.000 2.010 198 C HN 0.315 nan 8.230 nan 0.000 0.483 199 V N 0.777 120.564 119.914 -0.211 0.000 2.343 199 V HA -0.186 3.933 4.120 -0.001 0.000 0.247 199 V C 2.411 178.436 176.094 -0.114 0.000 1.051 199 V CA 2.349 64.564 62.300 -0.141 0.000 1.036 199 V CB -0.787 30.962 31.823 -0.123 0.000 0.654 199 V HN 0.558 nan 8.190 nan 0.000 0.451 200 S N 0.379 116.007 115.700 -0.120 0.000 2.419 200 S HA -0.077 4.392 4.470 -0.001 0.000 0.233 200 S C 1.920 176.470 174.600 -0.084 0.000 1.016 200 S CA 1.198 59.343 58.200 -0.091 0.000 0.974 200 S CB -0.308 62.839 63.200 -0.088 0.000 0.786 200 S HN 0.649 nan 8.310 nan 0.000 0.492 201 A N 0.232 122.991 122.820 -0.102 0.000 2.251 201 A HA 0.520 4.839 4.320 -0.001 0.000 0.209 201 A C 1.601 179.141 177.584 -0.073 0.000 1.187 201 A CA 0.660 52.646 52.037 -0.085 0.000 0.823 201 A CB -0.641 18.300 19.000 -0.098 0.000 0.846 201 A HN 0.812 nan 8.150 nan 0.000 0.486 202 G N -0.629 108.126 108.800 -0.076 0.000 2.141 202 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.242 202 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.242 202 G C 0.083 174.945 174.900 -0.064 0.000 0.982 202 G CA 0.160 45.222 45.100 -0.062 0.000 0.662 202 G HN 0.495 nan 8.290 nan 0.000 0.527 203 I N 2.190 122.711 120.570 -0.083 0.000 2.363 203 I HA 0.206 4.376 4.170 -0.001 0.000 0.292 203 I C 0.795 176.867 176.117 -0.076 0.000 1.075 203 I CA -0.006 61.247 61.300 -0.078 0.000 1.333 203 I CB 0.811 38.750 38.000 -0.102 0.000 1.415 203 I HN 0.230 nan 8.210 nan 0.000 0.502 204 D N 6.032 126.399 120.400 -0.056 0.000 2.395 204 D HA 0.053 4.692 4.640 -0.001 0.000 0.226 204 D C 0.180 176.453 176.300 -0.046 0.000 1.146 204 D CA -0.118 53.852 54.000 -0.050 0.000 0.830 204 D CB -0.129 40.647 40.800 -0.040 0.000 0.958 204 D HN 0.241 nan 8.370 nan 0.000 0.501 205 V N -2.784 117.101 119.914 -0.048 0.000 2.769 205 V HA 0.600 4.719 4.120 -0.001 0.000 0.312 205 V C -0.021 176.048 176.094 -0.042 0.000 1.058 205 V CA -1.291 60.986 62.300 -0.040 0.000 0.952 205 V CB 1.770 33.574 31.823 -0.032 0.000 1.019 205 V HN -0.080 nan 8.190 nan 0.000 0.445 206 E N 2.736 122.917 120.200 -0.032 0.000 2.373 206 E HA 0.279 4.628 4.350 -0.001 0.000 0.267 206 E C -0.509 176.089 176.600 -0.004 0.000 1.032 206 E CA -0.437 55.947 56.400 -0.026 0.000 0.889 206 E CB 0.802 30.486 29.700 -0.027 0.000 0.984 206 E HN 0.618 nan 8.360 nan 0.000 0.425 207 I N 6.485 127.069 120.570 0.023 0.000 2.316 207 I HA 0.178 4.348 4.170 -0.001 0.000 0.286 207 I C -0.031 176.186 176.117 0.167 0.000 1.107 207 I CA -0.458 60.903 61.300 0.101 0.000 1.219 207 I CB -0.673 37.387 38.000 0.100 0.000 1.455 207 I HN 0.552 nan 8.210 nan 0.000 0.498 208 I N 8.276 128.884 120.570 0.063 0.000 2.581 208 I HA 0.051 4.221 4.170 -0.001 0.000 0.285 208 I C -1.722 174.390 176.117 -0.007 0.000 1.129 208 I CA -1.266 60.019 61.300 -0.025 0.000 1.397 208 I CB 0.211 38.181 38.000 -0.050 0.000 1.399 208 I HN 0.205 nan 8.210 nan 0.000 0.537 209 P HA 0.073 nan 4.420 nan 0.000 0.276 209 P C -0.027 177.185 177.300 -0.146 0.000 1.243 209 P CA -0.135 62.912 63.100 -0.088 0.000 0.768 209 P CB 0.857 32.362 31.700 -0.325 0.000 0.856 210 G N 4.919 113.680 108.800 -0.065 0.000 2.327 210 G HA2 0.427 4.387 3.960 -0.001 0.000 0.302 210 G HA3 0.427 4.387 3.960 -0.001 0.000 0.302 210 G C -0.219 174.499 174.900 -0.303 0.000 1.113 210 G CA -0.423 44.524 45.100 -0.256 0.000 0.921 210 G HN 0.397 nan 8.290 nan 0.000 0.425 211 I N 3.041 123.300 120.570 -0.519 0.000 2.336 211 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 211 I C -0.425 175.636 176.117 -0.093 0.000 0.991 211 I CA -0.960 60.120 61.300 -0.367 0.000 1.227 211 I CB 1.536 39.243 38.000 -0.488 0.000 1.366 211 I HN 0.260 nan 8.210 nan 0.000 0.466 212 L N 9.909 131.137 121.223 0.009 0.000 2.301 212 L HA 0.577 4.916 4.340 -0.001 0.000 0.278 212 L C -2.505 174.421 176.870 0.092 0.000 1.022 212 L CA -1.538 53.328 54.840 0.043 0.000 0.854 212 L CB 1.128 43.012 42.059 -0.293 0.000 1.226 212 L HN 0.251 nan 8.230 nan 0.000 0.429 213 P HA 0.157 nan 4.420 nan 0.000 0.276 213 P C -0.950 176.410 177.300 0.100 0.000 1.253 213 P CA -0.105 63.083 63.100 0.147 0.000 0.766 213 P CB 0.975 32.758 31.700 0.138 0.000 0.845 214 V N 3.633 123.626 119.914 0.131 0.000 2.406 214 V HA 0.132 4.251 4.120 -0.001 0.000 0.272 214 V C 1.036 177.183 176.094 0.088 0.000 1.043 214 V CA 0.602 62.926 62.300 0.041 0.000 0.915 214 V CB 1.010 32.797 31.823 -0.061 0.000 0.988 214 V HN 0.553 nan 8.190 nan 0.000 0.466 215 S N 2.739 118.454 115.700 0.025 0.000 2.599 215 S HA 0.115 4.584 4.470 -0.001 0.000 0.236 215 S C 0.915 175.527 174.600 0.020 0.000 1.077 215 S CA -0.062 58.177 58.200 0.066 0.000 0.906 215 S CB 0.148 63.375 63.200 0.046 0.000 0.804 215 S HN 0.746 nan 8.310 nan 0.000 0.497 216 N N 0.985 119.652 118.700 -0.055 0.000 2.699 216 N HA 0.236 4.975 4.740 -0.001 0.000 0.232 216 N C 0.026 175.429 175.510 -0.178 0.000 1.027 216 N CA -0.338 52.666 53.050 -0.075 0.000 0.920 216 N CB 0.344 38.795 38.487 -0.060 0.000 1.148 216 N HN 0.110 nan 8.380 nan 0.000 0.509 217 F N 4.362 124.044 119.950 -0.447 0.000 2.102 217 F HA -0.047 4.480 4.527 -0.001 0.000 0.298 217 F C 1.786 177.390 175.800 -0.327 0.000 1.105 217 F CA 1.574 59.191 58.000 -0.638 0.000 1.239 217 F CB 0.201 38.613 39.000 -0.980 0.000 0.991 217 F HN 0.389 nan 8.300 nan 0.000 0.474 218 K N -0.327 119.942 120.400 -0.219 0.000 2.034 218 K HA -0.260 4.059 4.320 -0.001 0.000 0.214 218 K C 2.099 178.538 176.600 -0.267 0.000 1.051 218 K CA 1.922 58.070 56.287 -0.232 0.000 0.931 218 K CB -0.390 32.069 32.500 -0.069 0.000 0.715 218 K HN 0.329 nan 8.250 nan 0.000 0.446 219 Q N -0.118 119.567 119.800 -0.192 0.000 2.083 219 Q HA -0.042 4.297 4.340 -0.001 0.000 0.198 219 Q C 2.249 178.163 176.000 -0.143 0.000 0.969 219 Q CA 1.474 57.199 55.803 -0.131 0.000 0.838 219 Q CB -0.314 28.375 28.738 -0.082 0.000 0.900 219 Q HN 0.355 nan 8.270 nan 0.000 0.436 220 A N 1.478 124.148 122.820 -0.252 0.000 1.902 220 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 220 A C 2.141 179.604 177.584 -0.201 0.000 1.181 220 A CA 1.854 53.741 52.037 -0.249 0.000 0.623 220 A CB -0.466 18.331 19.000 -0.339 0.000 0.818 220 A HN 0.304 nan 8.150 nan 0.000 0.443 221 K N -0.033 120.070 120.400 -0.494 0.000 2.097 221 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 221 K C 1.957 178.455 176.600 -0.169 0.000 1.049 221 K CA 1.674 57.687 56.287 -0.456 0.000 0.933 221 K CB -0.165 31.828 32.500 -0.845 0.000 0.717 221 K HN 0.481 nan 8.250 nan 0.000 0.442 222 K N -0.376 119.940 120.400 -0.140 0.000 2.057 222 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 222 K C 2.023 178.627 176.600 0.008 0.000 1.050 222 K CA 1.452 57.698 56.287 -0.067 0.000 0.935 222 K CB -0.233 32.224 32.500 -0.072 0.000 0.715 222 K HN 0.137 nan 8.250 nan 0.000 0.439 223 F N 1.533 121.455 119.950 -0.046 0.000 2.186 223 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 223 F C 2.279 178.157 175.800 0.131 0.000 1.090 223 F CA 1.134 59.158 58.000 0.040 0.000 1.307 223 F CB -0.028 39.009 39.000 0.063 0.000 1.019 223 F HN -0.005 nan 8.300 nan 0.000 0.489 224 A N -0.081 123.006 122.820 0.444 0.000 1.902 224 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 224 A C 1.914 179.573 177.584 0.124 0.000 1.181 224 A CA 1.951 54.208 52.037 0.366 0.000 0.623 224 A CB -0.883 18.343 19.000 0.377 0.000 0.818 224 A HN 0.395 nan 8.150 nan 0.000 0.443 225 D N -0.794 119.635 120.400 0.050 0.000 2.218 225 D HA -0.138 4.501 4.640 -0.001 0.000 0.204 225 D C 1.812 178.079 176.300 -0.055 0.000 0.976 225 D CA 1.366 55.359 54.000 -0.011 0.000 0.853 225 D CB -0.274 40.506 40.800 -0.034 0.000 0.939 225 D HN 0.564 nan 8.370 nan 0.000 0.481 226 M N 0.588 120.135 119.600 -0.088 0.000 2.349 226 M HA -0.089 4.390 4.480 -0.001 0.000 0.266 226 M C 1.299 177.490 176.300 -0.183 0.000 1.076 226 M CA 1.172 56.371 55.300 -0.169 0.000 1.126 226 M CB 0.225 32.650 32.600 -0.291 0.000 1.392 226 M HN -0.049 nan 8.290 nan 0.000 0.440 227 T N -3.465 111.011 114.554 -0.131 0.000 3.134 227 T HA 0.210 4.560 4.350 -0.001 0.000 0.260 227 T C 0.476 175.083 174.700 -0.154 0.000 1.027 227 T CA 0.147 62.155 62.100 -0.153 0.000 0.913 227 T CB -0.359 68.465 68.868 -0.074 0.000 1.046 227 T HN 0.571 nan 8.240 nan 0.000 0.553 228 N N 0.129 118.765 118.700 -0.107 0.000 2.754 228 N HA -0.153 4.586 4.740 -0.001 0.000 0.248 228 N C -0.934 174.544 175.510 -0.053 0.000 1.093 228 N CA 0.482 53.484 53.050 -0.081 0.000 0.699 228 N CB -1.811 36.607 38.487 -0.115 0.000 1.016 228 N HN 0.438 nan 8.380 nan 0.000 0.552 229 V N 1.183 121.079 119.914 -0.029 0.000 2.370 229 V HA 0.317 4.436 4.120 -0.001 0.000 0.279 229 V C 1.034 177.202 176.094 0.124 0.000 1.029 229 V CA -0.605 61.697 62.300 0.003 0.000 0.870 229 V CB 1.381 33.138 31.823 -0.110 0.000 0.984 229 V HN 0.269 nan 8.190 nan 0.000 0.451 230 R N 4.819 125.403 120.500 0.139 0.000 2.438 230 R HA 0.336 4.675 4.340 -0.001 0.000 0.287 230 R C -0.816 175.631 176.300 0.246 0.000 1.077 230 R CA -0.476 55.718 56.100 0.157 0.000 1.034 230 R CB 0.504 30.880 30.300 0.127 0.000 0.993 230 R HN 0.518 nan 8.270 nan 0.000 0.459 231 I N 7.184 127.852 120.570 0.164 0.000 2.330 231 I HA 0.282 4.452 4.170 -0.001 0.000 0.286 231 I C -1.966 174.141 176.117 -0.017 0.000 1.025 231 I CA -2.833 58.532 61.300 0.108 0.000 1.197 231 I CB 0.892 38.937 38.000 0.076 0.000 1.358 231 I HN 0.501 nan 8.210 nan 0.000 0.467 232 P HA 0.072 nan 4.420 nan 0.000 0.266 232 P C 0.804 177.897 177.300 -0.345 0.000 1.193 232 P CA 0.026 62.968 63.100 -0.264 0.000 0.770 232 P CB 0.934 32.310 31.700 -0.539 0.000 0.836 233 A N 3.734 126.480 122.820 -0.124 0.000 1.940 233 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 233 A C 1.898 179.459 177.584 -0.037 0.000 1.176 233 A CA 1.541 53.556 52.037 -0.036 0.000 0.631 233 A CB -1.503 17.535 19.000 0.064 0.000 0.814 233 A HN 0.864 nan 8.150 nan 0.000 0.446 234 W N -1.081 120.252 121.300 0.055 0.000 2.374 234 W HA -0.113 4.546 4.660 -0.001 0.000 0.288 234 W C 1.888 178.406 176.519 -0.002 0.000 1.218 234 W CA 1.206 58.566 57.345 0.025 0.000 1.245 234 W CB -0.880 28.601 29.460 0.035 0.000 1.126 234 W HN 0.374 nan 8.180 nan 0.000 0.545 235 M N 1.869 120.962 119.600 -0.845 0.000 2.156 235 M HA -0.007 4.472 4.480 -0.001 0.000 0.264 235 M C 2.573 178.669 176.300 -0.341 0.000 1.067 235 M CA 2.316 57.160 55.300 -0.761 0.000 1.131 235 M CB -0.381 31.546 32.600 -1.122 0.000 1.368 235 M HN -0.018 nan 8.290 nan 0.000 0.416 236 A N -0.071 122.600 122.820 -0.249 0.000 1.902 236 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 236 A C 2.029 179.510 177.584 -0.172 0.000 1.181 236 A CA 1.942 53.890 52.037 -0.149 0.000 0.623 236 A CB -0.935 18.082 19.000 0.028 0.000 0.818 236 A HN 0.720 nan 8.150 nan 0.000 0.443 237 Q N -1.703 118.041 119.800 -0.093 0.000 2.167 237 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 237 Q C 1.964 177.904 176.000 -0.100 0.000 0.970 237 Q CA 1.634 57.405 55.803 -0.053 0.000 0.855 237 Q CB -0.131 28.616 28.738 0.015 0.000 0.911 237 Q HN 0.568 nan 8.270 nan 0.000 0.438 238 M N -0.727 118.789 119.600 -0.139 0.000 2.229 238 M HA -0.056 4.423 4.480 -0.001 0.000 0.264 238 M C 0.694 176.719 176.300 -0.459 0.000 1.063 238 M CA 1.545 56.697 55.300 -0.246 0.000 1.114 238 M CB 0.042 32.510 32.600 -0.219 0.000 1.387 238 M HN 0.211 nan 8.290 nan 0.000 0.420 239 F N -0.920 118.766 119.950 -0.440 0.000 2.749 239 F HA 0.167 4.693 4.527 -0.001 0.000 0.300 239 F C 0.461 176.050 175.800 -0.351 0.000 1.103 239 F CA -0.562 57.120 58.000 -0.531 0.000 1.342 239 F CB -0.094 38.177 39.000 -1.215 0.000 1.098 239 F HN 0.013 nan 8.300 nan 0.000 0.586 240 D N -0.092 120.235 120.400 -0.121 0.000 2.493 240 D HA 0.301 4.940 4.640 -0.001 0.000 0.240 240 D C 1.167 177.459 176.300 -0.014 0.000 1.142 240 D CA 1.626 55.604 54.000 -0.038 0.000 0.872 240 D CB 0.629 41.411 40.800 -0.030 0.000 1.173 240 D HN 0.386 nan 8.370 nan 0.000 0.467 241 G N 2.834 111.645 108.800 0.019 0.000 2.176 241 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.253 241 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.253 241 G C 0.795 175.712 174.900 0.027 0.000 0.979 241 G CA 0.368 45.479 45.100 0.018 0.000 0.641 241 G HN 0.522 nan 8.290 nan 0.000 0.530 242 L N 0.207 121.461 121.223 0.051 0.000 2.769 242 L HA 0.252 4.592 4.340 -0.001 0.000 0.240 242 L C 1.718 178.641 176.870 0.088 0.000 1.163 242 L CA 0.013 54.895 54.840 0.070 0.000 0.962 242 L CB 0.225 42.344 42.059 0.100 0.000 1.258 242 L HN -0.043 nan 8.230 nan 0.000 0.513 243 D N 1.013 121.462 120.400 0.081 0.000 2.203 243 D HA -0.194 4.445 4.640 -0.001 0.000 0.199 243 D C 0.835 177.167 176.300 0.053 0.000 0.997 243 D CA 1.446 55.490 54.000 0.073 0.000 0.863 243 D CB 0.107 40.943 40.800 0.059 0.000 0.928 243 D HN 0.277 nan 8.370 nan 0.000 0.458 244 D N -0.239 120.187 120.400 0.043 0.000 2.643 244 D HA 0.048 4.687 4.640 -0.001 0.000 0.244 244 D C -0.415 175.903 176.300 0.031 0.000 1.257 244 D CA -0.013 54.007 54.000 0.032 0.000 0.831 244 D CB 0.541 41.355 40.800 0.024 0.000 1.043 244 D HN 0.053 nan 8.370 nan 0.000 0.488 245 D N 0.532 120.956 120.400 0.041 0.000 2.468 245 D HA 0.275 4.914 4.640 -0.001 0.000 0.272 245 D C 1.122 177.451 176.300 0.048 0.000 1.221 245 D CA -0.562 53.459 54.000 0.036 0.000 0.860 245 D CB 0.744 41.561 40.800 0.028 0.000 1.190 245 D HN -0.043 nan 8.370 nan 0.000 0.509 246 A N 2.286 125.131 122.820 0.043 0.000 1.940 246 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 246 A C 1.789 179.401 177.584 0.046 0.000 1.176 246 A CA 1.472 53.539 52.037 0.049 0.000 0.631 246 A CB -0.108 18.912 19.000 0.034 0.000 0.814 246 A HN 0.426 nan 8.150 nan 0.000 0.446 247 E N -0.328 119.890 120.200 0.030 0.000 2.031 247 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 247 E C 2.048 178.662 176.600 0.023 0.000 0.994 247 E CA 1.908 58.321 56.400 0.021 0.000 0.800 247 E CB -0.971 28.736 29.700 0.011 0.000 0.752 247 E HN 0.538 nan 8.360 nan 0.000 0.447 248 T N 0.820 115.385 114.554 0.019 0.000 2.821 248 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 248 T C 1.743 176.451 174.700 0.015 0.000 1.046 248 T CA 1.051 63.153 62.100 0.002 0.000 1.139 248 T CB -0.134 68.727 68.868 -0.011 0.000 0.871 248 T HN 0.094 nan 8.240 nan 0.000 0.454 249 R N 0.954 121.501 120.500 0.078 0.000 2.091 249 R HA -0.073 4.267 4.340 -0.001 0.000 0.238 249 R C 2.551 178.964 176.300 0.188 0.000 1.136 249 R CA 1.328 57.548 56.100 0.200 0.000 0.959 249 R CB -0.218 30.235 30.300 0.255 0.000 0.856 249 R HN 0.347 nan 8.270 nan 0.000 0.437 250 K N 1.100 121.566 120.400 0.110 0.000 2.057 250 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 250 K C 2.088 178.726 176.600 0.064 0.000 1.050 250 K CA 1.027 57.367 56.287 0.089 0.000 0.935 250 K CB 0.002 32.535 32.500 0.054 0.000 0.715 250 K HN 0.099 nan 8.250 nan 0.000 0.439 251 L N 0.399 121.640 121.223 0.031 0.000 2.093 251 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 251 L C 2.342 179.207 176.870 -0.010 0.000 1.085 251 L CA 0.653 55.498 54.840 0.008 0.000 0.755 251 L CB -0.320 41.735 42.059 -0.008 0.000 0.904 251 L HN 0.037 nan 8.230 nan 0.000 0.435 252 V N 0.258 120.140 119.914 -0.052 0.000 2.358 252 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 252 V C 2.620 178.674 176.094 -0.067 0.000 1.047 252 V CA 1.979 64.184 62.300 -0.158 0.000 1.035 252 V CB -1.052 30.514 31.823 -0.428 0.000 0.658 252 V HN 0.546 nan 8.190 nan 0.000 0.452 253 G N -0.491 108.371 108.800 0.102 0.000 2.408 253 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 253 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 253 G C 1.758 176.760 174.900 0.170 0.000 1.150 253 G CA 0.992 46.255 45.100 0.271 0.000 0.776 253 G HN 0.591 nan 8.290 nan 0.000 0.542 254 A N 1.205 124.091 122.820 0.110 0.000 1.898 254 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 254 A C 2.143 179.773 177.584 0.077 0.000 1.181 254 A CA 2.079 54.168 52.037 0.086 0.000 0.620 254 A CB -0.617 18.417 19.000 0.057 0.000 0.819 254 A HN 0.458 nan 8.150 nan 0.000 0.442 255 N N 0.222 118.955 118.700 0.056 0.000 2.069 255 N HA -0.132 4.607 4.740 -0.001 0.000 0.191 255 N C 1.486 177.041 175.510 0.076 0.000 1.031 255 N CA 2.021 55.096 53.050 0.042 0.000 0.852 255 N CB -0.396 38.095 38.487 0.007 0.000 1.018 255 N HN 0.511 nan 8.380 nan 0.000 0.423 256 I N 0.073 120.717 120.570 0.124 0.000 2.179 256 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 256 I C 2.281 178.527 176.117 0.215 0.000 1.088 256 I CA 1.242 62.673 61.300 0.219 0.000 1.357 256 I CB -0.427 37.772 38.000 0.331 0.000 1.051 256 I HN 0.253 nan 8.210 nan 0.000 0.409 257 A N 0.447 123.381 122.820 0.191 0.000 1.930 257 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 257 A C 2.335 179.979 177.584 0.101 0.000 1.175 257 A CA 1.416 53.549 52.037 0.161 0.000 0.627 257 A CB -0.505 18.594 19.000 0.166 0.000 0.815 257 A HN 0.333 nan 8.150 nan 0.000 0.443 258 M N -0.917 118.730 119.600 0.078 0.000 2.175 258 M HA -0.132 4.347 4.480 -0.001 0.000 0.264 258 M C 1.892 178.212 176.300 0.032 0.000 1.063 258 M CA 1.835 57.157 55.300 0.038 0.000 1.119 258 M CB -0.444 32.175 32.600 0.031 0.000 1.377 258 M HN 0.427 nan 8.290 nan 0.000 0.415 259 D N 0.457 120.887 120.400 0.050 0.000 2.144 259 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 259 D C 1.918 178.258 176.300 0.067 0.000 0.984 259 D CA 1.393 55.418 54.000 0.041 0.000 0.834 259 D CB 0.071 40.886 40.800 0.025 0.000 0.955 259 D HN 0.244 nan 8.370 nan 0.000 0.465 260 M N -0.179 119.483 119.600 0.103 0.000 2.059 260 M HA -0.151 4.328 4.480 -0.001 0.000 0.259 260 M C 2.410 178.778 176.300 0.113 0.000 1.072 260 M CA 1.614 56.995 55.300 0.134 0.000 1.117 260 M CB -0.436 32.248 32.600 0.141 0.000 1.320 260 M HN 0.093 nan 8.290 nan 0.000 0.408 261 V N -1.371 118.565 119.914 0.035 0.000 2.626 261 V HA -0.211 3.909 4.120 -0.001 0.000 0.252 261 V C 2.059 178.157 176.094 0.008 0.000 1.067 261 V CA 1.983 64.251 62.300 -0.055 0.000 1.081 261 V CB -1.099 30.479 31.823 -0.408 0.000 0.686 261 V HN 0.468 nan 8.190 nan 0.000 0.468 262 K N 0.557 120.968 120.400 0.018 0.000 2.057 262 K HA -0.008 4.311 4.320 -0.001 0.000 0.206 262 K C 2.070 178.714 176.600 0.073 0.000 1.050 262 K CA 1.978 58.283 56.287 0.031 0.000 0.935 262 K CB -0.287 32.224 32.500 0.017 0.000 0.715 262 K HN 0.552 nan 8.250 nan 0.000 0.439 263 I N 1.033 121.658 120.570 0.090 0.000 2.252 263 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 263 I C 2.158 178.363 176.117 0.146 0.000 1.102 263 I CA 0.970 62.333 61.300 0.104 0.000 1.385 263 I CB -0.206 37.859 38.000 0.109 0.000 1.064 263 I HN 0.185 nan 8.210 nan 0.000 0.414 264 L N -0.105 121.237 121.223 0.199 0.000 2.046 264 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 264 L C 2.765 179.783 176.870 0.246 0.000 1.077 264 L CA 1.363 56.349 54.840 0.244 0.000 0.747 264 L CB -0.573 41.680 42.059 0.325 0.000 0.896 264 L HN 0.246 nan 8.230 nan 0.000 0.432 265 S N -0.104 115.768 115.700 0.286 0.000 2.368 265 S HA -0.233 4.236 4.470 -0.001 0.000 0.225 265 S C 2.157 176.838 174.600 0.135 0.000 1.030 265 S CA 1.385 59.730 58.200 0.241 0.000 0.999 265 S CB -0.122 63.186 63.200 0.180 0.000 0.844 265 S HN 0.245 nan 8.310 nan 0.000 0.459 266 R N 1.320 121.883 120.500 0.106 0.000 2.189 266 R HA 0.112 4.451 4.340 -0.001 0.000 0.223 266 R C 1.503 177.845 176.300 0.070 0.000 1.092 266 R CA 1.162 57.305 56.100 0.072 0.000 0.989 266 R CB -0.414 29.920 30.300 0.057 0.000 0.876 266 R HN 0.314 nan 8.270 nan 0.000 0.457 267 E N -0.912 119.343 120.200 0.091 0.000 2.489 267 E HA 0.149 4.498 4.350 -0.001 0.000 0.193 267 E C 0.754 177.395 176.600 0.068 0.000 1.057 267 E CA 0.673 57.122 56.400 0.082 0.000 0.866 267 E CB 0.403 30.171 29.700 0.113 0.000 0.916 267 E HN 0.499 nan 8.360 nan 0.000 0.500 268 G N 0.418 109.258 108.800 0.067 0.000 2.179 268 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.220 268 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.220 268 G C 0.424 175.342 174.900 0.030 0.000 0.990 268 G CA 0.164 45.291 45.100 0.044 0.000 0.646 268 G HN 0.168 nan 8.290 nan 0.000 0.517 269 V N 1.200 121.134 119.914 0.033 0.000 2.479 269 V HA 0.325 4.444 4.120 -0.001 0.000 0.281 269 V C 1.109 177.149 176.094 -0.089 0.000 1.031 269 V CA 1.121 63.364 62.300 -0.096 0.000 1.038 269 V CB 1.177 32.864 31.823 -0.227 0.000 0.981 269 V HN 0.407 nan 8.190 nan 0.000 0.478 270 K N 2.839 123.165 120.400 -0.122 0.000 2.506 270 K HA 0.336 4.655 4.320 -0.001 0.000 0.204 270 K C -0.525 176.042 176.600 -0.056 0.000 1.045 270 K CA -0.229 56.056 56.287 -0.004 0.000 1.074 270 K CB 0.713 33.225 32.500 0.020 0.000 0.842 270 K HN 0.650 nan 8.250 nan 0.000 0.514 271 D N 0.436 120.641 120.400 -0.325 0.000 2.896 271 D HA 0.327 4.966 4.640 -0.001 0.000 0.241 271 D C -1.052 174.876 176.300 -0.621 0.000 1.188 271 D CA -0.368 53.475 54.000 -0.262 0.000 0.879 271 D CB 1.680 42.387 40.800 -0.154 0.000 1.553 271 D HN -0.150 nan 8.370 nan 0.000 0.515 272 F N 0.632 120.497 119.950 -0.143 0.000 2.578 272 F HA 0.252 4.779 4.527 -0.001 0.000 0.311 272 F C -0.145 175.408 175.800 -0.413 0.000 1.094 272 F CA -0.856 56.947 58.000 -0.329 0.000 0.923 272 F CB 1.988 40.731 39.000 -0.427 0.000 1.230 272 F HN 0.288 nan 8.300 nan 0.000 0.450 273 H N 2.372 121.143 119.070 -0.498 0.000 2.539 273 H HA 0.584 5.140 4.556 -0.001 0.000 0.332 273 H C -1.674 173.191 175.328 -0.772 0.000 1.031 273 H CA -1.080 54.648 56.048 -0.532 0.000 1.206 273 H CB 0.792 30.313 29.762 -0.401 0.000 1.446 273 H HN 0.381 nan 8.280 nan 0.000 0.496 274 F N 4.668 124.186 119.950 -0.721 0.000 2.415 274 F HA 0.224 4.751 4.527 -0.001 0.000 0.348 274 F C -0.620 174.830 175.800 -0.583 0.000 1.119 274 F CA -0.711 56.984 58.000 -0.507 0.000 1.069 274 F CB 0.741 39.671 39.000 -0.117 0.000 1.124 274 F HN 0.546 nan 8.300 nan 0.000 0.472 275 Y N 1.753 122.002 120.300 -0.084 0.000 2.636 275 Y HA 0.122 4.672 4.550 -0.001 0.000 0.341 275 Y C 1.775 177.654 175.900 -0.035 0.000 1.169 275 Y CA -0.916 57.127 58.100 -0.096 0.000 1.498 275 Y CB -0.149 38.254 38.460 -0.094 0.000 1.362 275 Y HN 0.694 nan 8.280 nan 0.000 0.494 276 T N -1.857 112.729 114.554 0.053 0.000 2.995 276 T HA -0.111 4.238 4.350 -0.001 0.000 0.269 276 T C 1.092 175.844 174.700 0.086 0.000 1.091 276 T CA 0.538 62.660 62.100 0.038 0.000 1.128 276 T CB -0.367 68.466 68.868 -0.058 0.000 0.891 276 T HN 0.678 nan 8.240 nan 0.000 0.492 277 L N 0.570 121.892 121.223 0.163 0.000 3.843 277 L HA -0.271 4.069 4.340 -0.001 0.000 0.411 277 L C 0.275 177.251 176.870 0.177 0.000 1.205 277 L CA 0.387 55.417 54.840 0.317 0.000 0.945 277 L CB -2.653 39.524 42.059 0.197 0.000 1.929 277 L HN 0.418 nan 8.230 nan 0.000 0.934 278 N N -1.168 117.546 118.700 0.022 0.000 2.828 278 N HA -0.173 4.566 4.740 -0.001 0.000 0.248 278 N C 0.305 175.784 175.510 -0.051 0.000 1.044 278 N CA 1.680 54.676 53.050 -0.091 0.000 0.851 278 N CB -0.549 37.628 38.487 -0.516 0.000 1.136 278 N HN 0.635 nan 8.380 nan 0.000 0.572 279 R N -0.235 120.266 120.500 0.003 0.000 2.514 279 R HA 0.686 5.026 4.340 -0.001 0.000 0.301 279 R C 0.981 177.257 176.300 -0.041 0.000 0.962 279 R CA 0.177 56.261 56.100 -0.026 0.000 0.882 279 R CB 1.209 31.504 30.300 -0.007 0.000 1.143 279 R HN 0.093 nan 8.270 nan 0.000 0.452 280 A N 2.477 125.247 122.820 -0.082 0.000 1.997 280 A HA 0.002 4.321 4.320 -0.001 0.000 0.212 280 A C 2.178 179.709 177.584 -0.089 0.000 1.178 280 A CA 1.088 53.053 52.037 -0.121 0.000 0.698 280 A CB -0.432 18.473 19.000 -0.160 0.000 0.842 280 A HN 0.872 nan 8.150 nan 0.000 0.458 281 E N 0.388 120.538 120.200 -0.084 0.000 2.082 281 E HA -0.348 4.002 4.350 -0.001 0.000 0.215 281 E C 1.951 178.549 176.600 -0.004 0.000 1.048 281 E CA 2.319 58.685 56.400 -0.058 0.000 0.869 281 E CB -0.981 28.688 29.700 -0.052 0.000 0.773 281 E HN 0.689 nan 8.360 nan 0.000 0.466 282 M N 0.130 119.726 119.600 -0.006 0.000 2.099 282 M HA -0.094 4.385 4.480 -0.001 0.000 0.262 282 M C 2.777 179.058 176.300 -0.032 0.000 1.067 282 M CA 1.901 57.206 55.300 0.008 0.000 1.124 282 M CB -0.119 32.500 32.600 0.033 0.000 1.353 282 M HN 0.334 nan 8.290 nan 0.000 0.410 283 S N -0.425 115.220 115.700 -0.092 0.000 2.382 283 S HA -0.182 4.287 4.470 -0.001 0.000 0.228 283 S C 1.717 176.131 174.600 -0.310 0.000 1.027 283 S CA 1.171 59.187 58.200 -0.306 0.000 0.991 283 S CB -0.495 62.516 63.200 -0.315 0.000 0.823 283 S HN 0.432 nan 8.310 nan 0.000 0.469 284 Y N 2.146 122.283 120.300 -0.273 0.000 2.181 284 Y HA -0.167 4.382 4.550 -0.001 0.000 0.288 284 Y C 2.393 178.224 175.900 -0.115 0.000 1.146 284 Y CA 1.190 59.171 58.100 -0.198 0.000 1.164 284 Y CB -0.583 37.775 38.460 -0.170 0.000 0.982 284 Y HN 0.236 nan 8.280 nan 0.000 0.515 285 A N 0.161 123.029 122.820 0.080 0.000 1.898 285 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 285 A C 2.218 179.800 177.584 -0.004 0.000 1.181 285 A CA 1.806 53.878 52.037 0.058 0.000 0.620 285 A CB -1.069 17.966 19.000 0.058 0.000 0.819 285 A HN 0.552 nan 8.150 nan 0.000 0.442 286 I N -0.564 119.964 120.570 -0.069 0.000 2.208 286 I HA -0.337 3.832 4.170 -0.001 0.000 0.245 286 I C 2.489 178.519 176.117 -0.145 0.000 1.097 286 I CA 1.144 62.397 61.300 -0.078 0.000 1.363 286 I CB -0.499 37.479 38.000 -0.037 0.000 1.051 286 I HN 0.370 nan 8.210 nan 0.000 0.413 287 C N -0.195 118.948 119.300 -0.262 0.000 2.425 287 C HA -0.219 4.241 4.460 -0.001 0.000 0.277 287 C C 2.829 177.707 174.990 -0.187 0.000 1.280 287 C CA 1.300 60.175 59.018 -0.239 0.000 1.744 287 C CB -1.345 26.235 27.740 -0.267 0.000 1.989 287 C HN 0.561 nan 8.230 nan 0.000 0.491 288 H N 1.487 120.396 119.070 -0.268 0.000 2.353 288 H HA -0.163 4.392 4.556 -0.001 0.000 0.298 288 H C 2.335 177.590 175.328 -0.122 0.000 1.103 288 H CA 2.620 58.544 56.048 -0.207 0.000 1.293 288 H CB -0.300 29.361 29.762 -0.169 0.000 1.372 288 H HN 0.561 nan 8.280 nan 0.000 0.501 289 T N -1.722 112.760 114.554 -0.121 0.000 2.915 289 T HA -0.099 4.251 4.350 -0.001 0.000 0.269 289 T C 1.904 176.508 174.700 -0.160 0.000 1.071 289 T CA 1.313 63.333 62.100 -0.133 0.000 1.132 289 T CB -0.423 68.418 68.868 -0.045 0.000 0.878 289 T HN 0.352 nan 8.240 nan 0.000 0.479 290 L N 0.632 121.757 121.223 -0.164 0.000 2.591 290 L HA 0.366 4.706 4.340 -0.001 0.000 0.228 290 L C 2.051 178.847 176.870 -0.123 0.000 1.133 290 L CA 0.418 55.175 54.840 -0.139 0.000 0.880 290 L CB -0.440 41.520 42.059 -0.165 0.000 1.033 290 L HN 0.621 nan 8.230 nan 0.000 0.450 291 G N -0.133 108.554 108.800 -0.188 0.000 2.159 291 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.256 291 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.256 291 G C 0.250 175.071 174.900 -0.132 0.000 0.977 291 G CA 0.051 45.049 45.100 -0.171 0.000 0.652 291 G HN 0.110 nan 8.290 nan 0.000 0.531 292 V N 1.875 121.710 119.914 -0.132 0.000 2.356 292 V HA 0.567 4.686 4.120 -0.001 0.000 0.258 292 V C 0.789 176.805 176.094 -0.131 0.000 1.065 292 V CA 0.076 62.319 62.300 -0.095 0.000 0.935 292 V CB 0.263 32.041 31.823 -0.075 0.000 1.061 292 V HN 0.463 nan 8.190 nan 0.000 0.484 293 R N 3.773 124.222 120.500 -0.085 0.000 2.867 293 R HA 0.646 4.985 4.340 -0.001 0.000 0.268 293 R C -2.572 173.724 176.300 -0.006 0.000 1.014 293 R CA -1.788 54.276 56.100 -0.061 0.000 0.946 293 R CB 1.061 31.359 30.300 -0.004 0.000 1.208 293 R HN 0.369 nan 8.270 nan 0.000 0.477 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.139 63.100 0.066 0.000 0.800 294 P CB 0.000 31.768 31.700 0.113 0.000 0.726