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 1hai_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.141 176.117 0.040 0.000 1.063 16 I CA 0.000 61.325 61.300 0.041 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 V N 5.089 125.038 119.914 0.058 0.000 2.435 17 V HA 0.529 4.588 4.120 -0.101 0.000 0.290 17 V C 0.621 176.749 176.094 0.055 0.000 1.030 17 V CA -0.448 61.885 62.300 0.054 0.000 0.881 17 V CB 1.504 33.367 31.823 0.067 0.000 0.983 17 V HN 0.856 nan 8.190 nan 0.000 0.445 18 E N 1.604 121.828 120.200 0.040 0.000 2.513 18 E HA -0.171 4.118 4.350 -0.101 0.000 0.257 18 E C 0.501 177.124 176.600 0.039 0.000 1.098 18 E CA 1.006 57.429 56.400 0.037 0.000 0.752 18 E CB -1.124 28.604 29.700 0.047 0.000 1.324 18 E HN 1.031 nan 8.360 nan 0.000 0.403 19 G N -0.875 107.940 108.800 0.026 0.000 2.857 19 G HA2 0.697 4.597 3.960 -0.101 0.000 0.217 19 G HA3 0.697 4.597 3.960 -0.101 0.000 0.217 19 G C -0.276 174.625 174.900 0.002 0.000 1.357 19 G CA 0.118 45.228 45.100 0.018 0.000 1.033 19 G HN 0.096 nan 8.290 nan 0.000 0.571 20 S N -0.970 114.724 115.700 -0.011 0.000 2.651 20 S HA 0.469 4.879 4.470 -0.101 0.000 0.279 20 S C -1.564 173.018 174.600 -0.030 0.000 1.148 20 S CA -0.609 57.583 58.200 -0.013 0.000 0.837 20 S CB 1.852 65.049 63.200 -0.004 0.000 1.138 20 S HN 0.496 nan 8.310 nan 0.000 0.478 21 D N 1.970 122.360 120.400 -0.017 0.000 2.414 21 D HA 0.462 5.041 4.640 -0.101 0.000 0.242 21 D C 0.288 176.586 176.300 -0.003 0.000 1.129 21 D CA 0.146 54.135 54.000 -0.019 0.000 0.885 21 D CB 0.807 41.620 40.800 0.022 0.000 1.198 21 D HN 0.616 nan 8.370 nan 0.000 0.437 22 A N 2.617 125.427 122.820 -0.017 0.000 2.346 22 A HA 0.176 4.435 4.320 -0.101 0.000 0.252 22 A C 0.494 178.159 177.584 0.135 0.000 1.089 22 A CA -0.282 51.765 52.037 0.018 0.000 0.797 22 A CB 0.280 19.257 19.000 -0.039 0.000 1.047 22 A HN 0.548 nan 8.150 nan 0.000 0.494 23 E N 0.275 120.493 120.200 0.030 0.000 2.349 23 E HA 0.279 4.569 4.350 -0.101 0.000 0.262 23 E C -0.292 176.258 176.600 -0.083 0.000 1.088 23 E CA -0.676 55.711 56.400 -0.022 0.000 0.899 23 E CB 0.617 30.288 29.700 -0.048 0.000 1.044 23 E HN 0.449 nan 8.360 nan 0.000 0.420 24 I N 1.714 122.167 120.570 -0.194 0.000 2.710 24 I HA -0.023 4.086 4.170 -0.101 0.000 0.286 24 I C 1.503 177.566 176.117 -0.090 0.000 1.181 24 I CA 0.882 62.051 61.300 -0.219 0.000 1.430 24 I CB -0.408 37.488 38.000 -0.172 0.000 1.367 24 I HN 0.917 nan 8.210 nan 0.000 0.577 25 G N 5.313 114.091 108.800 -0.037 0.000 2.203 25 G HA2 -0.346 3.554 3.960 -0.101 0.000 0.263 25 G HA3 -0.346 3.554 3.960 -0.101 0.000 0.263 25 G C 1.000 175.751 174.900 -0.249 0.000 1.012 25 G CA 0.763 45.794 45.100 -0.115 0.000 0.749 25 G HN 0.668 nan 8.290 nan 0.000 0.512 26 M N -0.366 119.081 119.600 -0.255 0.000 2.200 26 M HA 0.102 4.522 4.480 -0.101 0.000 0.265 26 M C 0.830 176.768 176.300 -0.603 0.000 1.066 26 M CA 1.748 56.848 55.300 -0.334 0.000 1.127 26 M CB 0.259 32.724 32.600 -0.225 0.000 1.379 26 M HN 0.170 nan 8.290 nan 0.000 0.420 27 S N 0.707 116.004 115.700 -0.671 0.000 2.158 27 S HA 0.296 4.706 4.470 -0.101 0.000 0.160 27 S C -2.105 171.865 174.600 -1.049 0.000 1.693 27 S CA -1.053 56.492 58.200 -1.092 0.000 1.251 27 S CB 0.953 63.745 63.200 -0.679 0.000 1.153 27 S HN 0.238 nan 8.310 nan 0.000 0.439 28 P HA 0.021 nan 4.420 nan 0.000 0.237 28 P C 0.629 177.731 177.300 -0.330 0.000 1.178 28 P CA 0.435 63.208 63.100 -0.545 0.000 0.766 28 P CB -0.221 31.258 31.700 -0.368 0.000 0.876 29 W N -1.017 120.262 121.300 -0.035 0.000 3.197 29 W HA 0.393 4.998 4.660 -0.092 0.000 0.274 29 W C 0.547 177.079 176.519 0.021 0.000 1.297 29 W CA -0.561 56.767 57.345 -0.028 0.000 1.662 29 W CB -1.460 27.972 29.460 -0.047 0.000 1.106 29 W HN -0.165 nan 8.180 nan 0.000 0.663 30 Q N 2.236 122.015 119.800 -0.035 0.000 2.289 30 Q HA 0.323 4.602 4.340 -0.101 0.000 0.273 30 Q C -0.719 175.407 176.000 0.209 0.000 1.029 30 Q CA 0.238 56.088 55.803 0.079 0.000 0.896 30 Q CB 0.900 29.561 28.738 -0.127 0.000 1.182 30 Q HN 0.109 nan 8.270 nan 0.000 0.385 31 V N 5.248 125.331 119.914 0.282 0.000 2.769 31 V HA 0.449 4.509 4.120 -0.101 0.000 0.312 31 V C -0.340 175.989 176.094 0.391 0.000 1.061 31 V CA -0.957 61.520 62.300 0.294 0.000 0.931 31 V CB 1.923 33.880 31.823 0.224 0.000 1.010 31 V HN 0.934 nan 8.190 nan 0.000 0.433 32 M N 4.409 124.168 119.600 0.264 0.000 2.180 32 M HA 0.524 4.943 4.480 -0.101 0.000 0.350 32 M C -1.336 175.060 176.300 0.160 0.000 1.125 32 M CA -0.517 54.877 55.300 0.157 0.000 1.031 32 M CB 1.072 33.519 32.600 -0.255 0.000 1.623 32 M HN 0.627 nan 8.290 nan 0.000 0.451 33 L N 6.065 127.397 121.223 0.181 0.000 2.261 33 L HA 0.414 4.694 4.340 -0.101 0.000 0.289 33 L C -1.748 175.225 176.870 0.173 0.000 1.059 33 L CA -0.248 54.684 54.840 0.153 0.000 0.816 33 L CB 0.491 42.621 42.059 0.118 0.000 1.191 33 L HN 0.750 nan 8.230 nan 0.000 0.431 34 F N 5.338 125.285 119.950 -0.005 0.000 2.507 34 F HA 0.476 4.955 4.527 -0.080 0.000 0.325 34 F C 0.351 176.141 175.800 -0.017 0.000 1.116 34 F CA -0.608 57.377 58.000 -0.025 0.000 0.930 34 F CB 1.333 40.305 39.000 -0.047 0.000 1.146 34 F HN 0.457 nan 8.300 nan 0.000 0.447 35 R N 1.778 121.870 120.500 -0.681 0.000 2.611 35 R HA 0.410 4.690 4.340 -0.101 0.000 0.243 35 R C -0.435 175.523 176.300 -0.570 0.000 1.260 35 R CA -0.544 55.263 56.100 -0.489 0.000 1.095 35 R CB 0.822 30.894 30.300 -0.379 0.000 1.259 35 R HN 0.644 nan 8.270 nan 0.000 0.575 36 S N 1.553 117.184 115.700 -0.115 0.000 2.448 36 S HA 0.230 4.640 4.470 -0.101 0.000 0.279 36 S C -2.076 172.473 174.600 -0.085 0.000 1.195 36 S CA -1.376 56.773 58.200 -0.085 0.000 1.051 36 S CB 0.699 63.870 63.200 -0.048 0.000 0.948 36 S HN 0.324 nan 8.310 nan 0.000 0.493 37 P HA 0.063 nan 4.420 nan 0.000 0.267 37 P C -0.667 176.531 177.300 -0.171 0.000 1.200 37 P CA -0.302 62.745 63.100 -0.088 0.000 0.772 37 P CB 0.344 32.003 31.700 -0.068 0.000 0.855 38 Q N 2.115 121.817 119.800 -0.163 0.000 2.255 38 Q HA 0.106 4.385 4.340 -0.101 0.000 0.280 38 Q C 0.104 175.799 176.000 -0.509 0.000 1.068 38 Q CA 0.683 56.273 55.803 -0.354 0.000 0.911 38 Q CB 0.200 29.002 28.738 0.106 0.000 1.157 38 Q HN 0.582 nan 8.270 nan 0.000 0.380 39 E N 0.561 120.187 120.200 -0.957 0.000 2.388 39 E HA 0.335 4.624 4.350 -0.101 0.000 0.280 39 E C -1.322 174.999 176.600 -0.464 0.000 1.019 39 E CA -1.055 55.056 56.400 -0.480 0.000 0.806 39 E CB 0.716 30.296 29.700 -0.200 0.000 1.246 39 E HN 0.256 nan 8.360 nan 0.000 0.443 40 L N 2.650 123.828 121.223 -0.074 0.000 2.485 40 L HA 0.115 4.394 4.340 -0.101 0.000 0.279 40 L C -0.304 176.578 176.870 0.020 0.000 1.124 40 L CA 0.007 54.885 54.840 0.065 0.000 0.888 40 L CB 0.137 42.257 42.059 0.101 0.000 1.217 40 L HN 0.780 nan 8.230 nan 0.000 0.464 41 L N 4.743 125.972 121.223 0.009 0.000 2.071 41 L HA 0.168 4.447 4.340 -0.101 0.000 0.201 41 L C 0.701 177.614 176.870 0.070 0.000 1.076 41 L CA 1.005 55.857 54.840 0.019 0.000 0.755 41 L CB -0.222 41.829 42.059 -0.012 0.000 0.915 41 L HN 0.781 nan 8.230 nan 0.000 0.445 42 c N -3.609 115.054 118.600 0.105 0.000 3.253 42 c HA 0.614 5.123 4.570 -0.101 0.000 0.362 42 c C 0.474 174.684 174.090 0.201 0.000 1.487 42 c CA -0.930 55.477 56.329 0.129 0.000 1.179 42 c CB 0.753 43.294 42.510 0.052 0.000 1.660 42 c HN 0.459 nan 8.230 nan 0.000 0.438 43 G N -0.010 108.919 108.800 0.215 0.000 2.537 43 G HA2 0.843 4.743 3.960 -0.101 0.000 0.297 43 G HA3 0.843 4.743 3.960 -0.101 0.000 0.297 43 G C -0.662 174.362 174.900 0.207 0.000 1.310 43 G CA 0.445 45.705 45.100 0.268 0.000 1.027 43 G HN 1.772 nan 8.290 nan 0.000 0.505 44 A N -1.183 121.770 122.820 0.221 0.000 2.544 44 A HA 0.773 5.033 4.320 -0.101 0.000 0.291 44 A C -0.482 177.236 177.584 0.223 0.000 1.055 44 A CA 0.144 52.302 52.037 0.201 0.000 0.651 44 A CB 0.927 20.038 19.000 0.184 0.000 1.296 44 A HN 2.096 nan 8.150 nan 0.000 0.431 45 S N 0.216 116.049 115.700 0.221 0.000 2.541 45 S HA 0.720 5.129 4.470 -0.101 0.000 0.280 45 S C -1.003 173.731 174.600 0.224 0.000 1.112 45 S CA -0.703 57.647 58.200 0.250 0.000 0.925 45 S CB 1.591 64.933 63.200 0.238 0.000 1.067 45 S HN 1.214 nan 8.310 nan 0.000 0.479 46 L N 3.920 125.284 121.223 0.235 0.000 2.265 46 L HA 0.457 4.736 4.340 -0.101 0.000 0.288 46 L C 0.618 177.568 176.870 0.133 0.000 1.058 46 L CA -0.550 54.400 54.840 0.184 0.000 0.809 46 L CB 0.960 43.111 42.059 0.154 0.000 1.179 46 L HN 1.014 nan 8.230 nan 0.000 0.429 47 I N 1.129 121.789 120.570 0.150 0.000 4.018 47 I HA 0.218 4.328 4.170 -0.101 0.000 0.337 47 I C 0.342 176.533 176.117 0.124 0.000 1.327 47 I CA -0.041 61.321 61.300 0.104 0.000 1.100 47 I CB 0.456 38.520 38.000 0.107 0.000 1.025 47 I HN 0.570 nan 8.210 nan 0.000 0.396 48 S N 0.288 116.103 115.700 0.191 0.000 2.669 48 S HA 0.113 4.523 4.470 -0.101 0.000 0.266 48 S C -0.013 174.814 174.600 0.378 0.000 1.149 48 S CA -0.047 58.317 58.200 0.273 0.000 0.842 48 S CB 0.601 63.992 63.200 0.317 0.000 1.160 48 S HN 0.302 nan 8.310 nan 0.000 0.487 49 D N -0.204 120.492 120.400 0.493 0.000 2.348 49 D HA 0.027 4.606 4.640 -0.101 0.000 0.216 49 D C 1.202 177.597 176.300 0.159 0.000 0.970 49 D CA 0.588 54.825 54.000 0.394 0.000 0.889 49 D CB -0.109 40.694 40.800 0.005 0.000 0.912 49 D HN 0.426 nan 8.370 nan 0.000 0.524 50 R N -1.864 118.691 120.500 0.093 0.000 2.453 50 R HA 0.242 4.522 4.340 -0.101 0.000 0.233 50 R C -0.620 175.501 176.300 -0.298 0.000 0.895 50 R CA -0.131 55.882 56.100 -0.145 0.000 1.028 50 R CB 0.544 30.627 30.300 -0.362 0.000 1.255 50 R HN 0.001 nan 8.270 nan 0.000 0.571 51 W N -0.047 121.323 121.300 0.116 0.000 2.529 51 W HA 0.573 5.173 4.660 -0.100 0.000 0.321 51 W C -0.773 175.815 176.519 0.115 0.000 1.047 51 W CA -0.770 56.640 57.345 0.107 0.000 1.216 51 W CB 1.674 31.183 29.460 0.081 0.000 1.357 51 W HN -0.367 nan 8.180 nan 0.000 0.489 52 V N 4.458 124.591 119.914 0.365 0.000 2.628 52 V HA 0.453 4.513 4.120 -0.101 0.000 0.306 52 V C -0.893 175.380 176.094 0.297 0.000 1.045 52 V CA -1.128 61.342 62.300 0.283 0.000 0.905 52 V CB 1.799 33.746 31.823 0.207 0.000 0.997 52 V HN 0.314 nan 8.190 nan 0.000 0.436 53 L N 3.586 124.957 121.223 0.247 0.000 2.317 53 L HA 0.840 5.120 4.340 -0.101 0.000 0.281 53 L C -0.029 176.960 176.870 0.198 0.000 1.024 53 L CA 0.902 55.880 54.840 0.230 0.000 0.810 53 L CB 1.780 43.962 42.059 0.206 0.000 1.240 53 L HN 0.858 nan 8.230 nan 0.000 0.427 54 T N 2.708 117.370 114.554 0.181 0.000 2.681 54 T HA 0.798 5.088 4.350 -0.101 0.000 0.296 54 T C -1.312 173.438 174.700 0.083 0.000 1.157 54 T CA -0.094 62.082 62.100 0.126 0.000 1.025 54 T CB 1.306 70.234 68.868 0.101 0.000 1.441 54 T HN 0.803 nan 8.240 nan 0.000 0.504 55 A N 0.804 123.627 122.820 0.005 0.000 2.366 55 A HA 0.671 4.930 4.320 -0.101 0.000 0.272 55 A C 1.467 178.957 177.584 -0.157 0.000 1.135 55 A CA 0.289 52.287 52.037 -0.065 0.000 0.804 55 A CB 0.118 19.036 19.000 -0.136 0.000 1.064 55 A HN 1.122 nan 8.150 nan 0.000 0.499 56 A N 1.715 124.398 122.820 -0.228 0.000 1.978 56 A HA -0.184 4.076 4.320 -0.101 0.000 0.220 56 A C 1.780 179.173 177.584 -0.318 0.000 1.170 56 A CA 1.785 53.577 52.037 -0.408 0.000 0.636 56 A CB -1.022 17.400 19.000 -0.964 0.000 0.810 56 A HN 1.108 nan 8.150 nan 0.000 0.448 57 H N -2.030 116.926 119.070 -0.190 0.000 2.561 57 H HA -0.048 4.448 4.556 -0.100 0.000 0.278 57 H C 1.576 176.931 175.328 0.044 0.000 1.014 57 H CA 1.148 57.234 56.048 0.064 0.000 1.211 57 H CB -0.544 29.334 29.762 0.193 0.000 1.365 57 H HN 0.437 nan 8.280 nan 0.000 0.594 58 c N 1.145 119.599 118.600 -0.243 0.000 2.468 58 c HA 0.220 4.730 4.570 -0.101 0.000 0.277 58 c C 1.462 175.523 174.090 -0.049 0.000 1.400 58 c CA -0.254 55.976 56.329 -0.164 0.000 1.770 58 c CB -0.585 41.819 42.510 -0.178 0.000 1.905 58 c HN 0.366 nan 8.230 nan 0.000 0.519 59 L N 0.486 121.683 121.223 -0.043 0.000 2.365 59 L HA 0.450 4.729 4.340 -0.101 0.000 0.267 59 L C 0.639 177.499 176.870 -0.017 0.000 1.033 59 L CA -0.141 54.684 54.840 -0.024 0.000 0.802 59 L CB 0.775 42.820 42.059 -0.023 0.000 1.267 59 L HN 0.113 nan 8.230 nan 0.000 0.457 60 T N -3.633 110.899 114.554 -0.037 0.000 2.944 60 T HA 0.268 4.557 4.350 -0.101 0.000 0.284 60 T C 0.716 175.394 174.700 -0.037 0.000 1.010 60 T CA -0.720 61.356 62.100 -0.040 0.000 1.025 60 T CB 1.747 70.591 68.868 -0.040 0.000 1.079 60 T HN 0.525 nan 8.240 nan 0.000 0.516 61 E N 1.068 121.241 120.200 -0.044 0.000 2.108 61 E HA -0.226 4.064 4.350 -0.101 0.000 0.203 61 E C 2.067 178.652 176.600 -0.025 0.000 1.022 61 E CA 2.012 58.389 56.400 -0.038 0.000 0.823 61 E CB -0.406 29.262 29.700 -0.053 0.000 0.744 61 E HN 0.646 nan 8.360 nan 0.000 0.456 62 N N 0.964 119.647 118.700 -0.028 0.000 2.205 62 N HA -0.154 4.525 4.740 -0.101 0.000 0.186 62 N C 0.760 176.258 175.510 -0.020 0.000 1.015 62 N CA 1.320 54.357 53.050 -0.022 0.000 0.862 62 N CB -0.243 38.229 38.487 -0.024 0.000 0.986 62 N HN 0.257 nan 8.380 nan 0.000 0.429 63 D N 0.657 121.042 120.400 -0.026 0.000 2.347 63 D HA 0.095 4.674 4.640 -0.101 0.000 0.215 63 D C 0.788 177.070 176.300 -0.031 0.000 0.976 63 D CA 0.496 54.476 54.000 -0.032 0.000 0.884 63 D CB 0.340 41.117 40.800 -0.040 0.000 0.915 63 D HN 0.272 nan 8.370 nan 0.000 0.526 64 L N -0.561 120.655 121.223 -0.011 0.000 2.283 64 L HA 0.530 4.810 4.340 -0.101 0.000 0.259 64 L C -0.817 176.079 176.870 0.044 0.000 1.027 64 L CA -1.053 53.792 54.840 0.009 0.000 0.828 64 L CB 1.696 43.763 42.059 0.013 0.000 1.380 64 L HN -0.282 nan 8.230 nan 0.000 0.425 65 L N 0.277 121.556 121.223 0.092 0.000 2.376 65 L HA 0.693 4.972 4.340 -0.101 0.000 0.258 65 L C -0.942 176.009 176.870 0.135 0.000 1.013 65 L CA -0.540 54.370 54.840 0.116 0.000 0.822 65 L CB 2.424 44.592 42.059 0.181 0.000 1.388 65 L HN 0.244 nan 8.230 nan 0.000 0.413 66 V N 2.764 122.738 119.914 0.101 0.000 2.555 66 V HA 0.625 4.684 4.120 -0.101 0.000 0.302 66 V C -0.606 175.533 176.094 0.074 0.000 1.038 66 V CA -0.641 61.721 62.300 0.103 0.000 0.887 66 V CB 2.191 34.073 31.823 0.099 0.000 0.991 66 V HN 0.691 nan 8.190 nan 0.000 0.434 67 R N 6.064 126.598 120.500 0.056 0.000 2.393 67 R HA 0.698 4.977 4.340 -0.101 0.000 0.315 67 R C -1.240 175.092 176.300 0.053 0.000 0.952 67 R CA -0.472 55.631 56.100 0.004 0.000 0.842 67 R CB 1.823 32.049 30.300 -0.124 0.000 1.163 67 R HN 0.578 nan 8.270 nan 0.000 0.450 68 I N 0.445 121.057 120.570 0.069 0.000 2.569 68 I HA 0.482 4.591 4.170 -0.101 0.000 0.296 68 I C 0.895 177.069 176.117 0.095 0.000 1.028 68 I CA -0.746 60.619 61.300 0.109 0.000 1.082 68 I CB 2.132 40.207 38.000 0.125 0.000 1.264 68 I HN 0.881 nan 8.210 nan 0.000 0.429 69 G N 3.427 112.298 108.800 0.119 0.000 2.132 69 G HA2 -0.200 3.699 3.960 -0.101 0.000 0.234 69 G HA3 -0.200 3.699 3.960 -0.101 0.000 0.234 69 G C 0.052 174.996 174.900 0.073 0.000 0.989 69 G CA -0.430 44.739 45.100 0.115 0.000 0.676 69 G HN 0.610 nan 8.290 nan 0.000 0.522 70 K N -1.250 119.231 120.400 0.135 0.000 2.126 70 K HA 0.583 4.842 4.320 -0.101 0.000 0.257 70 K C 0.748 177.548 176.600 0.332 0.000 1.007 70 K CA -0.169 56.206 56.287 0.145 0.000 0.928 70 K CB 1.149 33.658 32.500 0.015 0.000 1.013 70 K HN 0.337 nan 8.250 nan 0.000 0.473 71 H N -0.595 118.567 119.070 0.152 0.000 1.955 71 H HA 0.120 4.604 4.556 -0.119 0.000 0.196 71 H C 0.091 175.597 175.328 0.297 0.000 0.891 71 H CA 0.174 56.338 56.048 0.194 0.000 1.001 71 H CB 0.476 30.257 29.762 0.031 0.000 1.195 71 H HN 0.474 nan 8.280 nan 0.000 0.384 72 S N 0.753 116.528 115.700 0.126 0.000 2.549 72 S HA 0.059 4.468 4.470 -0.101 0.000 0.283 72 S C 1.472 176.006 174.600 -0.110 0.000 1.320 72 S CA -0.027 58.184 58.200 0.018 0.000 1.058 72 S CB 0.707 63.895 63.200 -0.021 0.000 0.882 72 S HN 0.525 nan 8.310 nan 0.000 0.498 73 R N 2.056 122.487 120.500 -0.115 0.000 2.070 73 R HA -0.086 4.194 4.340 -0.101 0.000 0.233 73 R C 2.129 178.238 176.300 -0.318 0.000 1.137 73 R CA 2.317 58.199 56.100 -0.363 0.000 0.945 73 R CB -0.625 29.610 30.300 -0.109 0.000 0.845 73 R HN 0.821 nan 8.270 nan 0.000 0.430 74 T N -1.728 112.728 114.554 -0.163 0.000 3.000 74 T HA 0.251 4.541 4.350 -0.101 0.000 0.248 74 T C 0.527 175.167 174.700 -0.100 0.000 1.034 74 T CA -0.594 61.434 62.100 -0.120 0.000 1.060 74 T CB 0.138 68.975 68.868 -0.052 0.000 0.983 74 T HN -0.040 nan 8.240 nan 0.000 0.482 75 R N 1.324 121.773 120.500 -0.084 0.000 2.694 75 R HA 0.335 4.615 4.340 -0.101 0.000 0.268 75 R C 0.153 176.419 176.300 -0.058 0.000 1.061 75 R CA -0.645 55.421 56.100 -0.056 0.000 1.133 75 R CB -0.124 30.142 30.300 -0.057 0.000 1.020 75 R HN 0.459 nan 8.270 nan 0.000 0.475 76 Y N 1.231 121.456 120.300 -0.126 0.000 2.780 76 Y HA 0.398 4.915 4.550 -0.055 0.000 0.449 76 Y C -0.061 175.771 175.900 -0.113 0.000 1.395 76 Y CA -0.580 57.436 58.100 -0.140 0.000 1.864 76 Y CB 0.684 39.069 38.460 -0.125 0.000 1.728 76 Y HN 0.543 nan 8.280 nan 0.000 0.686 77 R N 1.070 121.118 120.500 -0.753 0.000 2.868 77 R HA 0.187 4.467 4.340 -0.101 0.000 0.262 77 R C -1.157 174.992 176.300 -0.252 0.000 1.163 77 R CA 0.157 55.986 56.100 -0.452 0.000 1.105 77 R CB -0.038 30.185 30.300 -0.128 0.000 1.270 77 R HN 0.963 nan 8.270 nan 0.000 0.437 78 N N 2.842 121.441 118.700 -0.169 0.000 2.850 78 N HA -0.229 4.450 4.740 -0.101 0.000 0.249 78 N C 0.167 175.603 175.510 -0.123 0.000 1.060 78 N CA 1.268 54.261 53.050 -0.095 0.000 0.825 78 N CB -0.586 37.863 38.487 -0.062 0.000 1.132 78 N HN 0.537 nan 8.380 nan 0.000 0.564 79 I N -0.022 120.425 120.570 -0.206 0.000 3.814 79 I HA 0.003 4.113 4.170 -0.101 0.000 0.264 79 I C 0.783 176.813 176.117 -0.145 0.000 1.145 79 I CA -0.143 61.013 61.300 -0.240 0.000 1.375 79 I CB 0.225 37.948 38.000 -0.462 0.000 1.638 79 I HN 0.131 nan 8.210 nan 0.000 0.432 80 E N 3.852 123.934 120.200 -0.197 0.000 2.331 80 E HA 0.282 4.572 4.350 -0.101 0.000 0.272 80 E C -0.811 175.771 176.600 -0.030 0.000 1.036 80 E CA -0.454 55.879 56.400 -0.113 0.000 0.864 80 E CB 0.937 30.532 29.700 -0.174 0.000 1.035 80 E HN 0.039 nan 8.360 nan 0.000 0.408 81 K N 3.420 123.838 120.400 0.031 0.000 2.221 81 K HA 0.451 4.710 4.320 -0.101 0.000 0.258 81 K C -0.562 176.073 176.600 0.058 0.000 0.944 81 K CA -0.756 55.567 56.287 0.060 0.000 0.823 81 K CB 1.715 34.260 32.500 0.076 0.000 1.113 81 K HN 0.557 nan 8.250 nan 0.000 0.431 82 I N 1.713 122.320 120.570 0.061 0.000 2.404 82 I HA 0.205 4.314 4.170 -0.101 0.000 0.293 82 I C -0.253 175.888 176.117 0.041 0.000 0.992 82 I CA -0.320 61.007 61.300 0.044 0.000 1.149 82 I CB 1.937 39.956 38.000 0.033 0.000 1.315 82 I HN 0.542 nan 8.210 nan 0.000 0.446 83 S N 6.158 121.885 115.700 0.045 0.000 2.599 83 S HA 0.661 5.070 4.470 -0.101 0.000 0.287 83 S C -0.548 174.072 174.600 0.034 0.000 1.105 83 S CA -1.039 57.181 58.200 0.035 0.000 0.899 83 S CB 2.163 65.383 63.200 0.032 0.000 1.100 83 S HN 0.419 nan 8.310 nan 0.000 0.482 84 M N 1.675 121.286 119.600 0.018 0.000 2.409 84 M HA 0.456 4.875 4.480 -0.101 0.000 0.329 84 M C -1.118 175.180 176.300 -0.004 0.000 1.180 84 M CA -0.494 54.812 55.300 0.010 0.000 1.053 84 M CB 0.721 33.322 32.600 0.002 0.000 1.586 84 M HN 0.461 nan 8.290 nan 0.000 0.461 85 L N 1.245 122.463 121.223 -0.007 0.000 2.295 85 L HA 0.293 4.573 4.340 -0.101 0.000 0.285 85 L C 1.151 177.996 176.870 -0.042 0.000 1.035 85 L CA -0.251 54.576 54.840 -0.023 0.000 0.806 85 L CB 1.189 43.241 42.059 -0.011 0.000 1.214 85 L HN 0.826 nan 8.230 nan 0.000 0.426 86 E N 1.844 122.007 120.200 -0.062 0.000 2.051 86 E HA -0.012 4.277 4.350 -0.101 0.000 0.189 86 E C 0.201 176.752 176.600 -0.081 0.000 0.979 86 E CA 0.954 57.315 56.400 -0.064 0.000 0.803 86 E CB 0.625 30.281 29.700 -0.073 0.000 0.761 86 E HN 0.319 nan 8.360 nan 0.000 0.451 87 K N 0.182 120.522 120.400 -0.100 0.000 2.557 87 K HA 0.371 4.631 4.320 -0.101 0.000 0.261 87 K C -1.561 174.912 176.600 -0.211 0.000 0.932 87 K CA -0.534 55.623 56.287 -0.217 0.000 0.829 87 K CB 1.473 33.822 32.500 -0.252 0.000 1.358 87 K HN 0.009 nan 8.250 nan 0.000 0.430 88 I N 3.113 123.492 120.570 -0.318 0.000 2.460 88 I HA 0.397 4.507 4.170 -0.101 0.000 0.298 88 I C -0.923 175.002 176.117 -0.319 0.000 0.989 88 I CA -0.924 60.280 61.300 -0.160 0.000 1.173 88 I CB 1.105 39.065 38.000 -0.067 0.000 1.338 88 I HN 0.424 nan 8.210 nan 0.000 0.456 89 Y N 5.918 126.304 120.300 0.145 0.000 2.333 89 Y HA 0.500 4.989 4.550 -0.101 0.000 0.324 89 Y C -0.278 175.833 175.900 0.351 0.000 1.033 89 Y CA -0.552 57.666 58.100 0.197 0.000 1.224 89 Y CB 1.162 39.709 38.460 0.146 0.000 1.120 89 Y HN 0.321 nan 8.280 nan 0.000 0.457 90 I N 3.344 124.138 120.570 0.372 0.000 2.440 90 I HA 0.142 4.251 4.170 -0.101 0.000 0.294 90 I C 0.470 176.696 176.117 0.182 0.000 0.995 90 I CA -0.766 60.673 61.300 0.232 0.000 1.306 90 I CB 0.660 38.741 38.000 0.136 0.000 1.407 90 I HN 0.604 nan 8.210 nan 0.000 0.501 91 H N 8.591 127.503 119.070 -0.264 0.000 3.107 91 H HA 0.037 4.532 4.556 -0.101 0.000 0.301 91 H C -1.727 173.525 175.328 -0.127 0.000 0.981 91 H CA -1.443 54.220 56.048 -0.641 0.000 1.443 91 H CB 1.202 30.462 29.762 -0.836 0.000 1.479 91 H HN 0.348 nan 8.280 nan 0.000 0.564 92 P HA -0.127 nan 4.420 nan 0.000 0.218 92 P C 0.421 177.858 177.300 0.227 0.000 1.148 92 P CA 1.447 64.624 63.100 0.129 0.000 0.822 92 P CB 0.224 31.965 31.700 0.070 0.000 0.784 93 R N -1.728 119.018 120.500 0.410 0.000 2.609 93 R HA 0.145 4.424 4.340 -0.101 0.000 0.326 93 R C 0.179 176.518 176.300 0.064 0.000 1.090 93 R CA -0.648 55.555 56.100 0.172 0.000 1.072 93 R CB -0.546 29.816 30.300 0.102 0.000 1.330 93 R HN 0.165 nan 8.270 nan 0.000 0.572 94 Y N 1.875 122.190 120.300 0.025 0.000 2.620 94 Y HA 0.028 4.518 4.550 -0.100 0.000 0.330 94 Y C -0.047 175.856 175.900 0.005 0.000 1.186 94 Y CA -0.856 57.237 58.100 -0.012 0.000 1.467 94 Y CB 0.311 38.824 38.460 0.088 0.000 1.262 94 Y HN -0.074 nan 8.280 nan 0.000 0.550 95 N N 8.349 126.840 118.700 -0.348 0.000 2.801 95 N HA 0.060 4.740 4.740 -0.101 0.000 0.235 95 N C -0.556 174.540 175.510 -0.690 0.000 1.069 95 N CA -0.637 52.100 53.050 -0.522 0.000 0.946 95 N CB -0.179 38.123 38.487 -0.308 0.000 1.212 95 N HN 0.796 nan 8.380 nan 0.000 0.509 96 W N 3.547 124.317 121.300 -0.883 0.000 2.564 96 W HA 0.230 4.830 4.660 -0.100 0.000 0.447 96 W C 0.852 177.163 176.519 -0.346 0.000 0.701 96 W CA -0.587 56.363 57.345 -0.659 0.000 2.223 96 W CB -0.715 28.397 29.460 -0.580 0.000 0.990 96 W HN 0.513 nan 8.180 nan 0.000 0.698 97 E N 3.038 123.010 120.200 -0.379 0.000 2.113 97 E HA -0.331 3.958 4.350 -0.101 0.000 0.210 97 E C 1.104 177.517 176.600 -0.311 0.000 1.040 97 E CA 2.610 58.835 56.400 -0.292 0.000 0.847 97 E CB -0.052 29.491 29.700 -0.263 0.000 0.755 97 E HN 0.416 nan 8.360 nan 0.000 0.459 98 N N -0.945 117.559 118.700 -0.326 0.000 2.167 98 N HA 0.036 4.716 4.740 -0.101 0.000 0.234 98 N C 0.180 175.448 175.510 -0.403 0.000 1.312 98 N CA 0.145 52.941 53.050 -0.422 0.000 0.861 98 N CB 0.030 38.305 38.487 -0.353 0.000 1.217 98 N HN 0.286 nan 8.380 nan 0.000 0.504 99 L N -0.278 120.809 121.223 -0.228 0.000 4.040 99 L HA -0.229 4.050 4.340 -0.101 0.000 0.410 99 L C -0.542 176.400 176.870 0.120 0.000 1.187 99 L CA 0.700 55.554 54.840 0.023 0.000 0.956 99 L CB -1.977 40.102 42.059 0.033 0.000 2.022 99 L HN 0.239 nan 8.230 nan 0.000 0.897 100 D N 1.254 121.661 120.400 0.011 0.000 2.443 100 D HA 0.247 4.827 4.640 -0.101 0.000 0.239 100 D C 0.932 177.271 176.300 0.066 0.000 1.136 100 D CA 0.399 54.417 54.000 0.029 0.000 0.879 100 D CB 0.453 41.220 40.800 -0.055 0.000 1.195 100 D HN 0.211 nan 8.370 nan 0.000 0.443 101 R N 1.431 121.936 120.500 0.008 0.000 3.336 101 R HA -0.208 4.072 4.340 -0.101 0.000 0.260 101 R C -0.800 175.523 176.300 0.039 0.000 1.032 101 R CA 0.512 56.545 56.100 -0.112 0.000 0.693 101 R CB -1.683 28.313 30.300 -0.508 0.000 1.134 101 R HN 0.406 nan 8.270 nan 0.000 0.433 102 D N 1.395 121.867 120.400 0.121 0.000 2.517 102 D HA 0.379 4.958 4.640 -0.101 0.000 0.220 102 D C -0.242 176.057 176.300 -0.000 0.000 1.158 102 D CA -0.039 54.011 54.000 0.083 0.000 0.992 102 D CB 0.169 41.130 40.800 0.268 0.000 1.058 102 D HN 0.407 nan 8.370 nan 0.000 0.516 103 I N 0.925 121.434 120.570 -0.102 0.000 2.841 103 I HA 0.703 4.812 4.170 -0.101 0.000 0.298 103 I C -1.959 174.162 176.117 0.006 0.000 1.304 103 I CA -0.540 60.761 61.300 0.001 0.000 1.019 103 I CB 1.831 39.865 38.000 0.057 0.000 1.282 103 I HN 0.257 nan 8.210 nan 0.000 0.432 104 A N 6.578 129.503 122.820 0.175 0.000 2.604 104 A HA 0.781 5.041 4.320 -0.101 0.000 0.295 104 A C -2.202 175.620 177.584 0.396 0.000 1.067 104 A CA -0.526 51.696 52.037 0.308 0.000 0.683 104 A CB 1.540 20.631 19.000 0.153 0.000 1.281 104 A HN 0.633 nan 8.150 nan 0.000 0.407 105 L N 1.311 122.828 121.223 0.490 0.000 2.334 105 L HA 0.691 4.970 4.340 -0.101 0.000 0.276 105 L C -0.368 176.800 176.870 0.497 0.000 1.014 105 L CA -0.328 54.779 54.840 0.444 0.000 0.815 105 L CB 1.933 44.171 42.059 0.298 0.000 1.268 105 L HN 0.763 nan 8.230 nan 0.000 0.428 106 M N 3.118 122.993 119.600 0.458 0.000 2.311 106 M HA 0.408 4.828 4.480 -0.101 0.000 0.325 106 M C -0.716 175.721 176.300 0.228 0.000 1.061 106 M CA -0.503 54.982 55.300 0.309 0.000 0.957 106 M CB 2.251 34.961 32.600 0.185 0.000 1.646 106 M HN 0.337 nan 8.290 nan 0.000 0.434 107 K N 3.884 124.296 120.400 0.020 0.000 2.234 107 K HA 0.559 4.819 4.320 -0.101 0.000 0.277 107 K C -1.097 175.356 176.600 -0.246 0.000 1.038 107 K CA -0.469 55.554 56.287 -0.439 0.000 0.888 107 K CB 0.865 33.063 32.500 -0.503 0.000 1.091 107 K HN 0.690 nan 8.250 nan 0.000 0.467 108 L N 4.531 125.592 121.223 -0.271 0.000 2.439 108 L HA 0.118 4.397 4.340 -0.101 0.000 0.269 108 L C 1.626 178.420 176.870 -0.126 0.000 1.179 108 L CA -0.400 54.361 54.840 -0.131 0.000 0.828 108 L CB 0.527 42.539 42.059 -0.077 0.000 1.106 108 L HN 0.662 nan 8.230 nan 0.000 0.467 109 K N 1.507 121.864 120.400 -0.071 0.000 2.152 109 K HA -0.040 4.220 4.320 -0.101 0.000 0.206 109 K C 0.033 176.602 176.600 -0.052 0.000 1.048 109 K CA 1.465 57.719 56.287 -0.054 0.000 0.933 109 K CB 0.129 32.610 32.500 -0.032 0.000 0.721 109 K HN 0.550 nan 8.250 nan 0.000 0.447 110 K N 0.108 120.479 120.400 -0.049 0.000 2.546 110 K HA 0.294 4.553 4.320 -0.101 0.000 0.264 110 K C -2.849 173.727 176.600 -0.041 0.000 0.937 110 K CA -1.831 54.431 56.287 -0.042 0.000 0.833 110 K CB 2.183 34.668 32.500 -0.026 0.000 1.378 110 K HN -0.206 nan 8.250 nan 0.000 0.432 111 P HA 0.028 nan 4.420 nan 0.000 0.269 111 P C -0.511 176.774 177.300 -0.025 0.000 1.209 111 P CA -0.466 62.611 63.100 -0.039 0.000 0.776 111 P CB 0.655 32.317 31.700 -0.063 0.000 0.876 112 V N 2.031 121.952 119.914 0.013 0.000 2.567 112 V HA 0.592 4.652 4.120 -0.101 0.000 0.289 112 V C -0.157 175.906 176.094 -0.052 0.000 1.049 112 V CA -0.651 61.681 62.300 0.054 0.000 0.969 112 V CB 0.886 32.807 31.823 0.162 0.000 0.995 112 V HN 0.727 nan 8.190 nan 0.000 0.471 113 A N 6.352 129.156 122.820 -0.027 0.000 2.309 113 A HA 0.738 4.997 4.320 -0.101 0.000 0.298 113 A C -0.431 177.227 177.584 0.124 0.000 1.165 113 A CA -0.487 51.482 52.037 -0.113 0.000 0.821 113 A CB 0.213 19.177 19.000 -0.060 0.000 1.102 113 A HN 0.695 nan 8.150 nan 0.000 0.500 114 F N 1.428 121.418 119.950 0.066 0.000 2.480 114 F HA 0.520 4.984 4.527 -0.104 0.000 0.319 114 F C 1.381 177.231 175.800 0.083 0.000 1.230 114 F CA 0.152 58.211 58.000 0.097 0.000 1.285 114 F CB 0.472 39.555 39.000 0.138 0.000 1.208 114 F HN 0.827 nan 8.300 nan 0.000 0.579 115 S N -1.056 114.811 115.700 0.278 0.000 2.669 115 S HA 0.255 4.664 4.470 -0.101 0.000 0.266 115 S C -0.147 174.428 174.600 -0.042 0.000 1.149 115 S CA -0.746 57.518 58.200 0.106 0.000 0.842 115 S CB 0.850 64.132 63.200 0.138 0.000 1.160 115 S HN 0.303 nan 8.310 nan 0.000 0.487 116 D N -0.088 120.144 120.400 -0.280 0.000 2.309 116 D HA 0.090 4.669 4.640 -0.101 0.000 0.212 116 D C 0.592 176.498 176.300 -0.657 0.000 0.968 116 D CA 1.514 55.174 54.000 -0.566 0.000 0.882 116 D CB -0.268 40.003 40.800 -0.882 0.000 0.918 116 D HN 0.564 nan 8.370 nan 0.000 0.503 117 Y N -0.834 119.450 120.300 -0.025 0.000 2.445 117 Y HA 0.369 4.882 4.550 -0.061 0.000 0.247 117 Y C 0.501 176.375 175.900 -0.044 0.000 1.129 117 Y CA -0.294 57.772 58.100 -0.057 0.000 1.251 117 Y CB 0.847 39.283 38.460 -0.039 0.000 1.176 117 Y HN -0.185 nan 8.280 nan 0.000 0.522 118 I N 0.512 121.155 120.570 0.121 0.000 2.439 118 I HA 0.395 4.505 4.170 -0.101 0.000 0.283 118 I C -1.223 174.950 176.117 0.093 0.000 1.023 118 I CA -0.540 60.834 61.300 0.122 0.000 1.100 118 I CB 1.524 39.651 38.000 0.211 0.000 1.238 118 I HN 0.040 nan 8.210 nan 0.000 0.445 119 H N 7.063 126.030 119.070 -0.171 0.000 3.140 119 H HA 0.379 4.874 4.556 -0.103 0.000 0.336 119 H C -3.020 172.205 175.328 -0.172 0.000 1.142 119 H CA -0.850 54.987 56.048 -0.352 0.000 1.308 119 H CB 2.835 32.506 29.762 -0.152 0.000 1.970 119 H HN 0.210 nan 8.280 nan 0.000 0.521 120 P HA 0.148 nan 4.420 nan 0.000 0.276 120 P C -0.607 176.672 177.300 -0.035 0.000 1.244 120 P CA -0.405 62.538 63.100 -0.263 0.000 0.801 120 P CB 1.378 32.856 31.700 -0.369 0.000 1.006 121 V N 1.785 121.621 119.914 -0.130 0.000 3.134 121 V HA 0.296 4.356 4.120 -0.101 0.000 0.313 121 V C -0.209 175.678 176.094 -0.346 0.000 1.069 121 V CA -0.424 61.529 62.300 -0.578 0.000 1.048 121 V CB 1.231 32.399 31.823 -1.091 0.000 1.119 121 V HN 0.677 nan 8.190 nan 0.000 0.461 122 C N 4.071 123.118 119.300 -0.422 0.000 2.382 122 C HA 0.551 4.951 4.460 -0.101 0.000 0.363 122 C C 0.056 175.002 174.990 -0.073 0.000 1.213 122 C CA -0.955 57.880 59.018 -0.305 0.000 2.363 122 C CB 0.267 27.580 27.740 -0.711 0.000 2.397 122 C HN 0.714 nan 8.230 nan 0.000 0.573 123 L N 3.551 124.834 121.223 0.101 0.000 2.307 123 L HA 0.400 4.680 4.340 -0.101 0.000 0.282 123 L C -2.026 175.069 176.870 0.376 0.000 1.051 123 L CA -1.353 53.614 54.840 0.211 0.000 0.804 123 L CB 0.829 42.977 42.059 0.149 0.000 1.197 123 L HN 0.414 nan 8.230 nan 0.000 0.431 124 P HA 0.156 nan 4.420 nan 0.000 0.274 124 P C -1.510 175.876 177.300 0.144 0.000 1.231 124 P CA -0.486 62.689 63.100 0.124 0.000 0.790 124 P CB 0.609 32.333 31.700 0.040 0.000 0.951 125 D N -1.083 119.275 120.400 -0.069 0.000 2.268 125 D HA 0.310 4.890 4.640 -0.101 0.000 0.249 125 D C 1.286 177.316 176.300 -0.451 0.000 1.008 125 D CA -0.982 52.995 54.000 -0.039 0.000 0.939 125 D CB 1.120 41.901 40.800 -0.031 0.000 1.170 125 D HN 0.178 nan 8.370 nan 0.000 0.468 126 R N 0.025 120.213 120.500 -0.519 0.000 2.178 126 R HA -0.320 3.960 4.340 -0.101 0.000 0.257 126 R C 1.535 177.513 176.300 -0.537 0.000 1.163 126 R CA 2.024 57.632 56.100 -0.820 0.000 0.981 126 R CB -0.056 30.136 30.300 -0.179 0.000 0.878 126 R HN 0.675 nan 8.270 nan 0.000 0.454 127 E N -0.161 119.840 120.200 -0.331 0.000 2.122 127 E HA -0.023 4.267 4.350 -0.101 0.000 0.190 127 E C -0.337 176.085 176.600 -0.297 0.000 0.977 127 E CA 0.995 57.240 56.400 -0.259 0.000 0.820 127 E CB 0.166 29.765 29.700 -0.168 0.000 0.770 127 E HN 0.227 nan 8.360 nan 0.000 0.462 128 T N 1.634 115.970 114.554 -0.364 0.000 2.829 128 T HA 0.191 4.480 4.350 -0.101 0.000 0.293 128 T C 0.830 175.304 174.700 -0.376 0.000 0.970 128 T CA 0.745 62.595 62.100 -0.417 0.000 1.168 128 T CB 0.434 68.878 68.868 -0.707 0.000 0.911 128 T HN 0.327 nan 8.240 nan 0.000 0.535 129 L N 0.600 121.737 121.223 -0.144 0.000 2.299 129 L HA -0.122 4.157 4.340 -0.101 0.000 0.474 129 L C 0.627 177.390 176.870 -0.178 0.000 0.727 129 L CA 0.269 55.085 54.840 -0.039 0.000 2.891 129 L CB -0.956 41.088 42.059 -0.026 0.000 0.888 129 L HN 0.541 nan 8.230 nan 0.000 0.680 130 L N 2.940 124.000 121.223 -0.272 0.000 2.399 130 L HA 0.237 4.517 4.340 -0.101 0.000 0.257 130 L C 0.032 176.670 176.870 -0.388 0.000 1.236 130 L CA 0.717 55.344 54.840 -0.354 0.000 1.144 130 L CB 0.215 42.060 42.059 -0.356 0.000 1.379 130 L HN 0.241 nan 8.230 nan 0.000 0.414 131 Q N 1.720 121.221 119.800 -0.498 0.000 2.347 131 Q HA 0.496 4.776 4.340 -0.101 0.000 0.271 131 Q C -0.336 175.435 176.000 -0.381 0.000 1.064 131 Q CA -0.756 54.697 55.803 -0.582 0.000 0.800 131 Q CB 2.813 30.830 28.738 -1.202 0.000 1.304 131 Q HN 0.584 nan 8.270 nan 0.000 0.438 132 A N 0.781 123.454 122.820 -0.245 0.000 2.511 132 A HA 0.453 4.713 4.320 -0.101 0.000 0.242 132 A C 1.200 178.766 177.584 -0.029 0.000 1.069 132 A CA 1.217 53.179 52.037 -0.126 0.000 0.763 132 A CB -0.476 18.463 19.000 -0.102 0.000 1.001 132 A HN 1.065 nan 8.150 nan 0.000 0.498 133 G N 0.526 109.342 108.800 0.026 0.000 2.299 133 G HA2 -0.234 3.666 3.960 -0.101 0.000 0.237 133 G HA3 -0.234 3.666 3.960 -0.101 0.000 0.237 133 G C 0.102 175.149 174.900 0.245 0.000 1.027 133 G CA 0.410 45.581 45.100 0.118 0.000 0.619 133 G HN 0.783 nan 8.290 nan 0.000 0.513 134 Y N 2.134 122.398 120.300 -0.059 0.000 2.359 134 Y HA 0.566 5.055 4.550 -0.101 0.000 0.330 134 Y C 1.152 177.037 175.900 -0.026 0.000 1.143 134 Y CA -0.726 57.343 58.100 -0.051 0.000 1.318 134 Y CB 0.740 39.158 38.460 -0.070 0.000 1.234 134 Y HN 0.118 nan 8.280 nan 0.000 0.522 135 K N 1.695 122.138 120.400 0.072 0.000 2.143 135 K HA 0.629 4.889 4.320 -0.101 0.000 0.272 135 K C 0.301 176.888 176.600 -0.023 0.000 1.001 135 K CA -0.488 55.814 56.287 0.025 0.000 0.915 135 K CB 1.229 33.717 32.500 -0.019 0.000 1.047 135 K HN 0.874 nan 8.250 nan 0.000 0.458 136 G N 1.037 109.737 108.800 -0.167 0.000 2.788 136 G HA2 0.525 4.425 3.960 -0.101 0.000 0.293 136 G HA3 0.525 4.425 3.960 -0.101 0.000 0.293 136 G C -1.409 173.123 174.900 -0.614 0.000 1.305 136 G CA -0.652 44.028 45.100 -0.700 0.000 1.005 136 G HN 0.527 nan 8.290 nan 0.000 0.496 137 R N -0.530 119.607 120.500 -0.606 0.000 2.599 137 R HA 0.659 4.939 4.340 -0.101 0.000 0.295 137 R C -1.457 174.666 176.300 -0.295 0.000 0.963 137 R CA -0.436 55.491 56.100 -0.289 0.000 0.883 137 R CB 2.072 32.333 30.300 -0.066 0.000 1.171 137 R HN 0.344 nan 8.270 nan 0.000 0.450 138 V N 2.481 122.324 119.914 -0.118 0.000 2.769 138 V HA 0.606 4.666 4.120 -0.101 0.000 0.312 138 V C -0.278 175.814 176.094 -0.003 0.000 1.061 138 V CA -0.700 61.615 62.300 0.025 0.000 0.931 138 V CB 2.002 33.930 31.823 0.175 0.000 1.010 138 V HN 1.031 nan 8.190 nan 0.000 0.433 139 T N -0.379 114.171 114.554 -0.008 0.000 2.883 139 T HA 0.968 5.258 4.350 -0.101 0.000 0.301 139 T C -0.248 174.357 174.700 -0.158 0.000 1.158 139 T CA -0.310 61.717 62.100 -0.122 0.000 1.007 139 T CB 2.118 70.868 68.868 -0.197 0.000 1.186 139 T HN 1.697 nan 8.240 nan 0.000 0.499 140 G N -0.584 108.019 108.800 -0.330 0.000 2.328 140 G HA2 0.366 4.265 3.960 -0.101 0.000 0.299 140 G HA3 0.366 4.265 3.960 -0.101 0.000 0.299 140 G C -1.262 173.437 174.900 -0.336 0.000 1.435 140 G CA -0.819 44.102 45.100 -0.298 0.000 0.865 140 G HN 0.683 nan 8.290 nan 0.000 0.601 141 W N 0.951 122.256 121.300 0.009 0.000 3.123 141 W HA 0.392 4.991 4.660 -0.101 0.000 0.383 141 W C 1.101 177.620 176.519 0.001 0.000 1.102 141 W CA -0.076 57.263 57.345 -0.010 0.000 1.865 141 W CB 0.807 30.265 29.460 -0.004 0.000 1.111 141 W HN 0.825 nan 8.180 nan 0.000 0.621 142 G N 1.374 110.286 108.800 0.187 0.000 2.621 142 G HA2 0.028 3.928 3.960 -0.101 0.000 0.271 142 G HA3 0.028 3.928 3.960 -0.101 0.000 0.271 142 G C 0.205 175.144 174.900 0.064 0.000 1.236 142 G CA -0.515 44.664 45.100 0.132 0.000 0.958 142 G HN -0.120 nan 8.290 nan 0.000 0.512 143 N N -0.535 118.200 118.700 0.057 0.000 2.293 143 N HA -0.048 4.631 4.740 -0.101 0.000 0.253 143 N C 1.381 176.888 175.510 -0.004 0.000 1.248 143 N CA 0.018 53.064 53.050 -0.007 0.000 0.845 143 N CB 0.985 39.537 38.487 0.108 0.000 1.073 143 N HN 0.347 nan 8.380 nan 0.000 0.464 144 L N 0.878 122.055 121.223 -0.077 0.000 2.341 144 L HA 0.053 4.332 4.340 -0.101 0.000 0.214 144 L C 0.654 177.532 176.870 0.014 0.000 1.115 144 L CA 1.030 55.846 54.840 -0.040 0.000 0.820 144 L CB 0.047 42.050 42.059 -0.094 0.000 0.944 144 L HN 0.432 nan 8.230 nan 0.000 0.452 145 K N -1.297 119.134 120.400 0.050 0.000 2.532 145 K HA 0.107 4.367 4.320 -0.101 0.000 0.265 145 K C 0.319 177.062 176.600 0.238 0.000 0.948 145 K CA -0.465 55.903 56.287 0.135 0.000 0.842 145 K CB 2.431 35.033 32.500 0.171 0.000 1.392 145 K HN -0.227 nan 8.250 nan 0.000 0.436 146 E N 0.312 120.630 120.200 0.198 0.000 2.130 146 E HA -0.172 4.118 4.350 -0.101 0.000 0.196 146 E C -0.127 176.612 176.600 0.231 0.000 0.998 146 E CA 1.338 57.850 56.400 0.187 0.000 0.806 146 E CB 0.314 30.084 29.700 0.118 0.000 0.738 146 E HN 0.434 nan 8.360 nan 0.000 0.459 147 T N -1.516 113.200 114.554 0.270 0.000 2.977 147 T HA 0.419 4.709 4.350 -0.101 0.000 0.345 147 T C -2.180 172.669 174.700 0.248 0.000 1.562 147 T CA -0.537 61.630 62.100 0.112 0.000 1.090 147 T CB 0.457 69.265 68.868 -0.099 0.000 1.383 147 T HN 0.354 nan 8.240 nan 0.000 0.484 151 Q N 1.747 121.347 119.800 -0.334 0.000 2.230 151 Q HA 0.477 4.756 4.340 -0.101 0.000 0.253 151 Q C -2.403 173.545 176.000 -0.086 0.000 0.919 151 Q CA -1.483 54.232 55.803 -0.146 0.000 0.908 151 Q CB 2.450 31.132 28.738 -0.092 0.000 1.245 151 Q HN 0.272 nan 8.270 nan 0.000 0.437 152 P HA 0.122 nan 4.420 nan 0.000 0.280 152 P C 0.292 177.606 177.300 0.024 0.000 1.272 152 P CA -0.269 62.828 63.100 -0.004 0.000 0.819 152 P CB 0.906 32.614 31.700 0.013 0.000 1.122 153 S N -0.544 115.161 115.700 0.009 0.000 2.439 153 S HA 0.100 4.510 4.470 -0.101 0.000 0.224 153 S C 0.738 175.354 174.600 0.028 0.000 1.029 153 S CA 0.412 58.620 58.200 0.013 0.000 0.946 153 S CB -0.258 62.943 63.200 0.001 0.000 0.797 153 S HN 0.252 nan 8.310 nan 0.000 0.504 154 V N 1.317 121.230 119.914 -0.001 0.000 3.046 154 V HA 0.523 4.583 4.120 -0.101 0.000 0.316 154 V C -0.499 175.521 176.094 -0.122 0.000 1.104 154 V CA -1.265 60.966 62.300 -0.115 0.000 1.006 154 V CB 1.834 33.542 31.823 -0.191 0.000 1.058 154 V HN 0.552 nan 8.190 nan 0.000 0.440 155 L N 3.840 124.874 121.223 -0.314 0.000 2.601 155 L HA 0.119 4.399 4.340 -0.101 0.000 0.277 155 L C 0.097 176.734 176.870 -0.388 0.000 1.219 155 L CA 0.963 55.428 54.840 -0.626 0.000 0.915 155 L CB 0.146 41.758 42.059 -0.744 0.000 1.160 155 L HN 0.606 nan 8.230 nan 0.000 0.494 156 Q N 4.314 123.912 119.800 -0.338 0.000 2.226 156 Q HA 0.600 4.879 4.340 -0.101 0.000 0.256 156 Q C -0.916 174.982 176.000 -0.169 0.000 0.962 156 Q CA -0.555 55.139 55.803 -0.181 0.000 0.887 156 Q CB 2.347 31.019 28.738 -0.109 0.000 1.282 156 Q HN 0.579 nan 8.270 nan 0.000 0.449 157 V N 0.817 120.671 119.914 -0.100 0.000 2.841 157 V HA 0.774 4.833 4.120 -0.101 0.000 0.310 157 V C -1.563 174.516 176.094 -0.026 0.000 1.090 157 V CA -0.677 61.575 62.300 -0.080 0.000 0.930 157 V CB 2.301 34.068 31.823 -0.093 0.000 1.014 157 V HN 0.541 nan 8.190 nan 0.000 0.425 158 V N 5.768 125.679 119.914 -0.005 0.000 2.932 158 V HA 0.663 4.722 4.120 -0.101 0.000 0.307 158 V C -1.329 174.782 176.094 0.028 0.000 1.147 158 V CA -0.681 61.642 62.300 0.038 0.000 0.951 158 V CB 2.656 34.522 31.823 0.073 0.000 1.031 158 V HN 1.004 nan 8.190 nan 0.000 0.426 159 N N 6.371 125.103 118.700 0.054 0.000 2.425 159 N HA 0.656 5.335 4.740 -0.101 0.000 0.268 159 N C -1.073 174.465 175.510 0.047 0.000 0.991 159 N CA -0.151 52.912 53.050 0.022 0.000 0.931 159 N CB 1.860 40.375 38.487 0.047 0.000 1.130 159 N HN 0.576 nan 8.380 nan 0.000 0.493 160 L N 2.484 123.689 121.223 -0.030 0.000 2.354 160 L HA 0.614 4.894 4.340 -0.101 0.000 0.264 160 L C -2.397 174.411 176.870 -0.103 0.000 1.008 160 L CA -2.053 52.711 54.840 -0.126 0.000 0.819 160 L CB 2.979 45.067 42.059 0.049 0.000 1.339 160 L HN 0.225 nan 8.230 nan 0.000 0.420 161 P HA 0.327 nan 4.420 nan 0.000 0.286 161 P C -0.648 176.636 177.300 -0.025 0.000 1.261 161 P CA -0.368 62.662 63.100 -0.117 0.000 0.821 161 P CB 0.981 32.562 31.700 -0.199 0.000 1.013 162 I N 1.700 122.284 120.570 0.024 0.000 2.588 162 I HA 0.144 4.254 4.170 -0.101 0.000 0.283 162 I C 0.895 176.946 176.117 -0.109 0.000 1.119 162 I CA -0.186 61.077 61.300 -0.062 0.000 1.419 162 I CB 0.822 38.740 38.000 -0.138 0.000 1.394 162 I HN 0.113 nan 8.210 nan 0.000 0.562 163 V N 5.176 124.990 119.914 -0.167 0.000 2.715 163 V HA 0.415 4.475 4.120 -0.101 0.000 0.310 163 V C -0.336 175.643 176.094 -0.192 0.000 1.054 163 V CA -0.756 61.408 62.300 -0.226 0.000 0.928 163 V CB 1.836 33.415 31.823 -0.406 0.000 1.007 163 V HN 0.721 nan 8.190 nan 0.000 0.437 164 E N 4.129 124.235 120.200 -0.157 0.000 2.652 164 E HA 0.061 4.350 4.350 -0.101 0.000 0.255 164 E C 1.131 177.674 176.600 -0.095 0.000 0.952 164 E CA 0.505 56.841 56.400 -0.108 0.000 0.947 164 E CB 0.144 29.794 29.700 -0.083 0.000 0.912 164 E HN 0.629 nan 8.360 nan 0.000 0.489 165 R N 4.179 124.650 120.500 -0.048 0.000 2.140 165 R HA -0.190 4.090 4.340 -0.101 0.000 0.250 165 R C -0.859 175.448 176.300 0.013 0.000 1.150 165 R CA 1.961 58.062 56.100 0.001 0.000 0.966 165 R CB -1.079 29.236 30.300 0.025 0.000 0.869 165 R HN 0.500 nan 8.270 nan 0.000 0.445 166 P HA -0.079 nan 4.420 nan 0.000 0.215 166 P C 1.507 178.815 177.300 0.014 0.000 1.157 166 P CA 1.037 64.146 63.100 0.014 0.000 0.863 166 P CB -0.118 31.586 31.700 0.007 0.000 0.787 167 V N -0.207 119.688 119.914 -0.031 0.000 2.490 167 V HA -0.261 3.798 4.120 -0.101 0.000 0.250 167 V C 2.659 178.728 176.094 -0.042 0.000 1.061 167 V CA 1.824 64.098 62.300 -0.044 0.000 1.064 167 V CB -1.665 30.079 31.823 -0.131 0.000 0.670 167 V HN 0.175 nan 8.190 nan 0.000 0.461 168 c N -0.089 118.466 118.600 -0.076 0.000 2.413 168 c HA -0.160 4.350 4.570 -0.101 0.000 0.278 168 c C 2.761 177.004 174.090 0.255 0.000 1.224 168 c CA 0.772 57.129 56.329 0.046 0.000 1.732 168 c CB -1.024 41.507 42.510 0.034 0.000 2.050 168 c HN 0.503 nan 8.230 nan 0.000 0.463 169 K N 0.979 121.489 120.400 0.183 0.000 2.044 169 K HA -0.209 4.050 4.320 -0.101 0.000 0.210 169 K C 1.295 177.987 176.600 0.153 0.000 1.049 169 K CA 2.164 58.551 56.287 0.167 0.000 0.927 169 K CB -0.615 31.948 32.500 0.104 0.000 0.713 169 K HN 0.562 nan 8.250 nan 0.000 0.443 170 D N -0.003 120.477 120.400 0.132 0.000 2.371 170 D HA -0.072 4.508 4.640 -0.101 0.000 0.221 170 D C 1.702 178.094 176.300 0.153 0.000 0.986 170 D CA 0.690 54.762 54.000 0.120 0.000 0.899 170 D CB 0.176 41.033 40.800 0.095 0.000 0.902 170 D HN 0.175 nan 8.370 nan 0.000 0.530 171 S N -1.564 114.270 115.700 0.223 0.000 2.528 171 S HA 0.038 4.448 4.470 -0.101 0.000 0.219 171 S C 0.878 175.616 174.600 0.231 0.000 0.985 171 S CA 0.027 58.386 58.200 0.265 0.000 0.914 171 S CB 0.444 63.909 63.200 0.442 0.000 0.776 171 S HN 0.099 nan 8.310 nan 0.000 0.526 172 T N 0.189 114.868 114.554 0.210 0.000 2.812 172 T HA 0.508 4.798 4.350 -0.101 0.000 0.294 172 T C -0.171 174.589 174.700 0.101 0.000 1.159 172 T CA -0.878 61.325 62.100 0.172 0.000 1.008 172 T CB 1.531 70.551 68.868 0.252 0.000 1.289 172 T HN 0.240 nan 8.240 nan 0.000 0.514 173 R N 0.929 121.461 120.500 0.053 0.000 2.334 173 R HA 0.410 4.690 4.340 -0.101 0.000 0.212 173 R C 0.515 176.795 176.300 -0.034 0.000 0.897 173 R CA -0.115 55.991 56.100 0.010 0.000 1.056 173 R CB -0.081 30.216 30.300 -0.006 0.000 1.046 173 R HN 0.443 nan 8.270 nan 0.000 0.513 174 I N 2.329 122.862 120.570 -0.062 0.000 2.529 174 I HA 0.035 4.145 4.170 -0.101 0.000 0.284 174 I C 0.705 176.762 176.117 -0.100 0.000 1.082 174 I CA -0.413 60.782 61.300 -0.174 0.000 1.406 174 I CB 0.676 38.410 38.000 -0.443 0.000 1.405 174 I HN 0.011 nan 8.210 nan 0.000 0.548 175 R N 6.820 127.245 120.500 -0.124 0.000 2.402 175 R HA 0.155 4.435 4.340 -0.101 0.000 0.331 175 R C -0.546 175.729 176.300 -0.042 0.000 1.040 175 R CA -0.482 55.575 56.100 -0.071 0.000 0.980 175 R CB 0.073 30.319 30.300 -0.090 0.000 0.967 175 R HN 0.419 nan 8.270 nan 0.000 0.440 176 I N 4.248 124.838 120.570 0.033 0.000 2.529 176 I HA 0.089 4.198 4.170 -0.101 0.000 0.284 176 I C 1.129 177.300 176.117 0.090 0.000 1.082 176 I CA 0.150 61.516 61.300 0.111 0.000 1.406 176 I CB 0.837 38.943 38.000 0.177 0.000 1.405 176 I HN 0.680 nan 8.210 nan 0.000 0.548 177 T N 0.426 115.046 114.554 0.109 0.000 2.883 177 T HA 0.370 4.660 4.350 -0.101 0.000 0.284 177 T C 0.574 175.333 174.700 0.098 0.000 1.041 177 T CA -0.637 61.505 62.100 0.069 0.000 1.007 177 T CB 1.840 70.727 68.868 0.033 0.000 1.220 177 T HN 0.428 nan 8.240 nan 0.000 0.552 178 D N 0.391 120.821 120.400 0.051 0.000 2.312 178 D HA -0.005 4.574 4.640 -0.101 0.000 0.211 178 D C 0.975 177.280 176.300 0.009 0.000 0.964 178 D CA 0.641 54.657 54.000 0.025 0.000 0.877 178 D CB -0.109 40.677 40.800 -0.024 0.000 0.924 178 D HN 0.464 nan 8.370 nan 0.000 0.515 179 N N 0.032 118.761 118.700 0.048 0.000 2.362 179 N HA 0.086 4.765 4.740 -0.101 0.000 0.204 179 N C 0.132 175.781 175.510 0.231 0.000 1.166 179 N CA 0.222 53.324 53.050 0.086 0.000 0.831 179 N CB 0.551 39.055 38.487 0.029 0.000 1.008 179 N HN 0.274 nan 8.380 nan 0.000 0.472 180 M N 0.100 119.867 119.600 0.279 0.000 2.593 180 M HA 0.472 4.892 4.480 -0.101 0.000 0.290 180 M C -1.244 175.278 176.300 0.369 0.000 1.244 180 M CA -1.037 54.439 55.300 0.293 0.000 0.857 180 M CB 2.557 35.361 32.600 0.340 0.000 1.738 180 M HN -0.046 nan 8.290 nan 0.000 0.461 181 F N -0.078 119.963 119.950 0.151 0.000 2.643 181 F HA 0.910 5.376 4.527 -0.101 0.000 0.314 181 F C -0.973 174.698 175.800 -0.215 0.000 1.096 181 F CA -1.470 56.516 58.000 -0.024 0.000 0.953 181 F CB 0.837 39.762 39.000 -0.125 0.000 1.345 181 F HN 0.829 nan 8.300 nan 0.000 0.468 182 c N 1.645 120.110 118.600 -0.226 0.000 2.719 182 c HA 1.032 5.541 4.570 -0.101 0.000 0.327 182 c C -0.634 173.298 174.090 -0.263 0.000 1.238 182 c CA -0.097 55.821 56.329 -0.686 0.000 1.727 182 c CB 0.837 42.476 42.510 -1.451 0.000 2.256 182 c HN 1.664 nan 8.230 nan 0.000 0.489 183 A N 1.330 124.054 122.820 -0.160 0.000 2.517 183 A HA 0.683 4.942 4.320 -0.101 0.000 0.297 183 A C -1.570 176.108 177.584 0.157 0.000 1.050 183 A CA -0.417 51.620 52.037 -0.000 0.000 0.694 183 A CB 0.517 19.517 19.000 0.000 0.000 1.277 183 A HN 0.904 nan 8.150 nan 0.000 0.400 184 Y N 1.899 122.329 120.300 0.217 0.000 2.411 184 Y HA 0.203 4.692 4.550 -0.102 0.000 0.333 184 Y C 1.501 177.536 175.900 0.225 0.000 1.186 184 Y CA 0.034 58.239 58.100 0.176 0.000 1.381 184 Y CB 0.894 39.415 38.460 0.102 0.000 1.273 184 Y HN 0.617 nan 8.280 nan 0.000 0.546 185 K N 1.783 122.409 120.400 0.376 0.000 2.525 185 K HA -0.070 4.190 4.320 -0.101 0.000 0.192 185 K C 0.067 176.782 176.600 0.192 0.000 1.029 185 K CA 0.109 56.577 56.287 0.301 0.000 1.029 185 K CB -0.376 32.260 32.500 0.227 0.000 0.814 185 K HN 0.651 nan 8.250 nan 0.000 0.503 186 K N 1.779 122.038 120.400 -0.235 0.000 6.310 186 K HA -0.268 3.992 4.320 -0.101 0.000 0.657 186 K C -0.399 175.968 176.600 -0.388 0.000 2.391 186 K CA 0.783 56.792 56.287 -0.464 0.000 1.744 186 K CB 0.272 32.214 32.500 -0.929 0.000 1.874 186 K HN 0.244 nan 8.250 nan 0.000 0.277 187 R N 2.537 122.943 120.500 -0.155 0.000 3.112 187 R HA 0.848 5.128 4.340 -0.101 0.000 0.227 187 R C 0.173 176.581 176.300 0.180 0.000 1.519 187 R CA -0.761 55.382 56.100 0.071 0.000 1.051 187 R CB 1.157 31.482 30.300 0.042 0.000 1.652 187 R HN 0.882 nan 8.270 nan 0.000 0.517 188 G N 0.218 109.121 108.800 0.171 0.000 2.453 188 G HA2 0.223 4.122 3.960 -0.101 0.000 0.665 188 G HA3 0.223 4.122 3.960 -0.101 0.000 0.665 188 G C -1.941 173.058 174.900 0.165 0.000 1.411 188 G CA -0.334 44.864 45.100 0.163 0.000 0.889 188 G HN 0.708 nan 8.290 nan 0.000 0.651 189 D N -0.564 119.916 120.400 0.135 0.000 2.725 189 D HA 0.793 5.373 4.640 -0.101 0.000 0.292 189 D C 0.507 176.887 176.300 0.134 0.000 1.288 189 D CA 0.685 54.770 54.000 0.141 0.000 0.784 189 D CB 1.391 42.253 40.800 0.104 0.000 1.308 189 D HN 1.249 nan 8.370 nan 0.000 0.429 190 A N -0.186 122.724 122.820 0.149 0.000 2.275 190 A HA 0.782 5.041 4.320 -0.101 0.000 0.282 190 A C 0.132 177.778 177.584 0.103 0.000 1.275 190 A CA 0.115 52.231 52.037 0.131 0.000 0.842 190 A CB 0.377 19.460 19.000 0.139 0.000 1.280 190 A HN 0.794 nan 8.150 nan 0.000 0.508 191 c N -2.968 115.696 118.600 0.106 0.000 3.260 191 c HA 0.513 5.023 4.570 -0.101 0.000 0.366 191 c C -1.312 172.860 174.090 0.137 0.000 1.537 191 c CA -0.630 55.769 56.329 0.117 0.000 1.160 191 c CB 0.130 42.710 42.510 0.118 0.000 1.760 191 c HN 0.962 nan 8.230 nan 0.000 0.432 192 E N 0.470 120.762 120.200 0.155 0.000 2.392 192 E HA 0.442 4.731 4.350 -0.101 0.000 0.264 192 E C 0.953 177.654 176.600 0.169 0.000 1.024 192 E CA 1.797 58.300 56.400 0.171 0.000 0.903 192 E CB 0.273 30.079 29.700 0.177 0.000 0.963 192 E HN 1.462 nan 8.360 nan 0.000 0.432 193 G N 3.006 111.909 108.800 0.172 0.000 2.241 193 G HA2 -0.295 3.604 3.960 -0.101 0.000 0.244 193 G HA3 -0.295 3.604 3.960 -0.101 0.000 0.244 193 G C 0.803 175.807 174.900 0.174 0.000 0.998 193 G CA 0.250 45.450 45.100 0.166 0.000 0.621 193 G HN 0.557 nan 8.290 nan 0.000 0.519 194 D N 1.143 121.640 120.400 0.161 0.000 2.317 194 D HA 0.168 4.748 4.640 -0.101 0.000 0.211 194 D C 1.561 177.951 176.300 0.150 0.000 0.966 194 D CA 0.863 54.953 54.000 0.149 0.000 0.876 194 D CB -0.021 40.856 40.800 0.129 0.000 0.927 194 D HN 0.408 nan 8.370 nan 0.000 0.519 195 S N -0.824 114.969 115.700 0.155 0.000 2.558 195 S HA 0.293 4.702 4.470 -0.101 0.000 0.287 195 S C 1.585 176.233 174.600 0.080 0.000 1.321 195 S CA 0.808 59.083 58.200 0.124 0.000 1.048 195 S CB 0.994 64.231 63.200 0.062 0.000 0.844 195 S HN 0.462 nan 8.310 nan 0.000 0.512 196 G N 1.345 110.192 108.800 0.078 0.000 2.241 196 G HA2 -0.179 3.720 3.960 -0.101 0.000 0.244 196 G HA3 -0.179 3.720 3.960 -0.101 0.000 0.244 196 G C 0.403 175.395 174.900 0.153 0.000 0.998 196 G CA -0.035 45.119 45.100 0.090 0.000 0.621 196 G HN 1.128 nan 8.290 nan 0.000 0.519 197 G N 0.568 109.468 108.800 0.167 0.000 2.599 197 G HA2 0.601 4.500 3.960 -0.101 0.000 0.264 197 G HA3 0.601 4.500 3.960 -0.101 0.000 0.264 197 G C -2.378 172.661 174.900 0.231 0.000 1.200 197 G CA -0.485 44.725 45.100 0.184 0.000 0.896 197 G HN 0.288 nan 8.290 nan 0.000 0.536 198 P HA 0.297 nan 4.420 nan 0.000 0.292 198 P C -1.225 176.248 177.300 0.289 0.000 1.283 198 P CA -0.629 62.623 63.100 0.253 0.000 0.835 198 P CB 1.312 33.137 31.700 0.208 0.000 1.017 199 F N 4.587 124.630 119.950 0.155 0.000 2.361 199 F HA 0.424 4.891 4.527 -0.100 0.000 0.364 199 F C -0.483 175.379 175.800 0.104 0.000 1.120 199 F CA -0.639 57.403 58.000 0.070 0.000 1.102 199 F CB 0.517 39.446 39.000 -0.119 0.000 1.183 199 F HN 0.130 nan 8.300 nan 0.000 0.476 200 V N 4.389 124.251 119.914 -0.087 0.000 2.919 200 V HA 0.723 4.783 4.120 -0.101 0.000 0.316 200 V C -0.681 175.454 176.094 0.069 0.000 1.077 200 V CA -0.962 61.394 62.300 0.092 0.000 0.977 200 V CB 2.061 33.986 31.823 0.170 0.000 1.039 200 V HN 0.837 nan 8.190 nan 0.000 0.441 201 M N 2.279 121.989 119.600 0.183 0.000 2.572 201 M HA 0.537 4.956 4.480 -0.101 0.000 0.299 201 M C -0.802 175.427 176.300 -0.119 0.000 1.205 201 M CA -0.570 54.762 55.300 0.054 0.000 0.876 201 M CB 2.784 35.405 32.600 0.034 0.000 1.728 201 M HN 0.780 nan 8.290 nan 0.000 0.458 202 K N 1.053 121.156 120.400 -0.495 0.000 2.234 202 K HA 0.354 4.614 4.320 -0.101 0.000 0.277 202 K C 0.235 176.622 176.600 -0.356 0.000 1.038 202 K CA -0.149 55.638 56.287 -0.832 0.000 0.888 202 K CB 1.505 33.221 32.500 -1.307 0.000 1.091 202 K HN 0.753 nan 8.250 nan 0.000 0.467 203 S N 3.715 119.325 115.700 -0.151 0.000 2.118 203 S HA -0.189 4.220 4.470 -0.101 0.000 0.160 203 S C 0.891 175.410 174.600 -0.134 0.000 1.407 203 S CA 1.388 59.536 58.200 -0.086 0.000 2.425 203 S CB -0.419 62.805 63.200 0.040 0.000 0.270 203 S HN 1.030 nan 8.310 nan 0.000 0.349 204 N N 0.646 119.343 118.700 -0.005 0.000 2.231 204 N HA -0.390 4.289 4.740 -0.101 0.000 0.232 204 N C 0.166 175.674 175.510 -0.003 0.000 1.357 204 N CA 1.241 54.299 53.050 0.013 0.000 0.795 204 N CB -1.434 37.085 38.487 0.052 0.000 1.266 204 N HN 0.660 nan 8.380 nan 0.000 0.616 205 N N -1.270 117.403 118.700 -0.045 0.000 2.815 205 N HA -0.182 4.498 4.740 -0.101 0.000 0.247 205 N C -0.811 174.620 175.510 -0.131 0.000 1.030 205 N CA 1.455 54.446 53.050 -0.098 0.000 0.881 205 N CB -0.599 37.861 38.487 -0.046 0.000 1.134 205 N HN 0.556 nan 8.380 nan 0.000 0.582 206 R N -0.960 119.488 120.500 -0.087 0.000 2.532 206 R HA 0.332 4.612 4.340 -0.101 0.000 0.272 206 R C -0.342 175.807 176.300 -0.251 0.000 1.032 206 R CA -0.371 55.651 56.100 -0.130 0.000 1.089 206 R CB 0.515 30.700 30.300 -0.192 0.000 1.098 206 R HN 0.100 nan 8.270 nan 0.000 0.526 207 W N 1.216 122.377 121.300 -0.232 0.000 2.365 207 W HA 0.283 4.887 4.660 -0.094 0.000 0.316 207 W C -0.487 175.729 176.519 -0.504 0.000 1.164 207 W CA -0.015 57.177 57.345 -0.255 0.000 1.204 207 W CB 0.587 29.875 29.460 -0.287 0.000 1.213 207 W HN 0.384 nan 8.180 nan 0.000 0.539 208 Y N 1.108 121.399 120.300 -0.015 0.000 2.446 208 Y HA 0.221 4.711 4.550 -0.099 0.000 0.345 208 Y C 0.139 176.011 175.900 -0.046 0.000 0.984 208 Y CA -1.351 56.712 58.100 -0.062 0.000 1.058 208 Y CB 1.907 40.342 38.460 -0.041 0.000 1.220 208 Y HN 0.299 nan 8.280 nan 0.000 0.455 209 Q N 3.081 122.921 119.800 0.066 0.000 2.337 209 Q HA 0.182 4.461 4.340 -0.101 0.000 0.255 209 Q C -0.023 176.105 176.000 0.214 0.000 0.997 209 Q CA -0.320 55.546 55.803 0.105 0.000 0.925 209 Q CB 0.611 29.375 28.738 0.043 0.000 1.212 209 Q HN 0.745 nan 8.270 nan 0.000 0.436 210 M N 2.017 121.781 119.600 0.275 0.000 2.486 210 M HA 0.280 4.700 4.480 -0.101 0.000 0.264 210 M C 0.690 177.180 176.300 0.318 0.000 1.125 210 M CA 0.567 55.998 55.300 0.219 0.000 1.144 210 M CB 0.144 32.845 32.600 0.168 0.000 1.353 210 M HN 0.576 nan 8.290 nan 0.000 0.466 211 G N 0.019 109.099 108.800 0.466 0.000 2.694 211 G HA2 0.728 4.627 3.960 -0.101 0.000 0.290 211 G HA3 0.728 4.627 3.960 -0.101 0.000 0.290 211 G C -1.514 173.614 174.900 0.380 0.000 1.386 211 G CA -0.584 44.778 45.100 0.438 0.000 0.872 211 G HN 0.124 nan 8.290 nan 0.000 0.475 212 I N 0.653 121.417 120.570 0.322 0.000 2.466 212 I HA 0.328 4.438 4.170 -0.101 0.000 0.289 212 I C 0.355 176.626 176.117 0.257 0.000 1.026 212 I CA -1.169 60.304 61.300 0.288 0.000 1.078 212 I CB 2.188 40.311 38.000 0.204 0.000 1.249 212 I HN 0.344 nan 8.210 nan 0.000 0.429 213 V N 5.433 125.502 119.914 0.260 0.000 2.509 213 V HA 0.066 4.125 4.120 -0.101 0.000 0.297 213 V C 0.659 176.759 176.094 0.010 0.000 1.014 213 V CA 1.352 63.650 62.300 -0.003 0.000 1.127 213 V CB 1.129 33.012 31.823 0.100 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 6.003 121.605 115.700 -0.164 0.000 3.142 214 S HA 0.454 4.863 4.470 -0.101 0.000 0.223 214 S C 0.069 174.833 174.600 0.274 0.000 0.939 214 S CA 0.240 58.527 58.200 0.146 0.000 0.826 214 S CB 0.332 63.629 63.200 0.161 0.000 0.823 214 S HN 1.056 nan 8.310 nan 0.000 0.612 215 W N -0.075 121.193 121.300 -0.054 0.000 2.988 215 W HA 0.655 5.254 4.660 -0.101 0.000 0.355 215 W C -0.410 176.126 176.519 0.028 0.000 1.233 215 W CA -0.543 56.776 57.345 -0.043 0.000 1.176 215 W CB 0.369 29.770 29.460 -0.097 0.000 1.477 215 W HN 0.535 nan 8.180 nan 0.000 0.582 216 G N 0.167 109.213 108.800 0.410 0.000 2.488 216 G HA2 0.489 4.388 3.960 -0.101 0.000 0.301 216 G HA3 0.489 4.388 3.960 -0.101 0.000 0.301 216 G C -2.079 173.025 174.900 0.340 0.000 1.339 216 G CA -0.803 44.464 45.100 0.279 0.000 0.803 216 G HN 0.536 nan 8.290 nan 0.000 0.482 220 c N 0.863 119.512 118.600 0.081 0.000 3.359 220 c HA 0.814 5.324 4.570 -0.101 0.000 0.194 220 c C 0.065 174.191 174.090 0.061 0.000 1.659 220 c CA -0.751 55.625 56.329 0.079 0.000 1.338 220 c CB -1.562 41.008 42.510 0.099 0.000 2.109 220 c HN 0.661 nan 8.230 nan 0.000 0.518 221 R N 0.013 120.510 120.500 -0.006 0.000 3.964 221 R HA 0.117 4.396 4.340 -0.101 0.000 0.244 221 R C -2.259 174.001 176.300 -0.066 0.000 1.004 221 R CA -0.659 55.430 56.100 -0.018 0.000 1.148 221 R CB 0.520 30.817 30.300 -0.004 0.000 1.234 221 R HN 0.197 nan 8.270 nan 0.000 0.567 222 D N 0.502 120.874 120.400 -0.047 0.000 2.443 222 D HA 0.292 4.872 4.640 -0.101 0.000 0.239 222 D C 1.457 177.704 176.300 -0.088 0.000 1.136 222 D CA 2.073 56.036 54.000 -0.061 0.000 0.879 222 D CB 0.765 41.556 40.800 -0.015 0.000 1.195 222 D HN 0.748 nan 8.370 nan 0.000 0.443 223 G N 1.466 110.185 108.800 -0.135 0.000 2.184 223 G HA2 -0.311 3.588 3.960 -0.101 0.000 0.264 223 G HA3 -0.311 3.588 3.960 -0.101 0.000 0.264 223 G C 0.451 175.198 174.900 -0.254 0.000 0.975 223 G CA 0.451 45.492 45.100 -0.098 0.000 0.642 223 G HN 0.490 nan 8.290 nan 0.000 0.536 224 K N -0.913 119.230 120.400 -0.428 0.000 2.238 224 K HA 0.749 5.008 4.320 -0.101 0.000 0.239 224 K C -0.898 175.155 176.600 -0.913 0.000 0.987 224 K CA -0.784 55.251 56.287 -0.419 0.000 0.857 224 K CB 1.396 33.837 32.500 -0.098 0.000 1.154 224 K HN 0.151 nan 8.250 nan 0.000 0.439 225 Y N -1.513 118.804 120.300 0.028 0.000 2.615 225 Y HA 0.416 4.906 4.550 -0.101 0.000 0.341 225 Y C 0.377 176.164 175.900 -0.188 0.000 1.089 225 Y CA -1.140 56.903 58.100 -0.096 0.000 1.049 225 Y CB 1.753 40.061 38.460 -0.252 0.000 1.296 225 Y HN 0.679 nan 8.280 nan 0.000 0.470 226 G N 0.523 109.291 108.800 -0.053 0.000 2.400 226 G HA2 0.551 4.451 3.960 -0.101 0.000 0.301 226 G HA3 0.551 4.451 3.960 -0.101 0.000 0.301 226 G C -1.656 172.860 174.900 -0.640 0.000 1.154 226 G CA -0.302 44.664 45.100 -0.224 0.000 0.852 226 G HN 0.317 nan 8.290 nan 0.000 0.511 227 F N 0.045 119.481 119.950 -0.858 0.000 2.450 227 F HA 0.583 5.050 4.527 -0.101 0.000 0.332 227 F C -0.494 174.616 175.800 -1.151 0.000 1.093 227 F CA -0.324 57.077 58.000 -0.998 0.000 1.003 227 F CB 2.156 40.096 39.000 -1.767 0.000 1.151 227 F HN 0.303 nan 8.300 nan 0.000 0.474 228 Y N -0.122 119.811 120.300 -0.612 0.000 2.512 228 Y HA 0.384 4.873 4.550 -0.102 0.000 0.348 228 Y C 0.020 175.695 175.900 -0.376 0.000 0.990 228 Y CA -1.399 56.346 58.100 -0.591 0.000 1.033 228 Y CB 1.849 39.523 38.460 -1.309 0.000 1.259 228 Y HN 0.410 nan 8.280 nan 0.000 0.461 229 T N 2.466 117.030 114.554 0.018 0.000 2.834 229 T HA -0.028 4.261 4.350 -0.101 0.000 0.298 229 T C -0.197 174.643 174.700 0.234 0.000 0.966 229 T CA -0.120 62.065 62.100 0.142 0.000 1.141 229 T CB -0.121 68.843 68.868 0.159 0.000 0.905 229 T HN 0.467 nan 8.240 nan 0.000 0.535 230 H N 4.291 123.492 119.070 0.219 0.000 3.157 230 H HA 0.157 4.652 4.556 -0.100 0.000 0.260 230 H C 0.984 176.464 175.328 0.254 0.000 1.232 230 H CA -0.438 55.825 56.048 0.358 0.000 1.488 230 H CB 0.051 29.993 29.762 0.301 0.000 1.548 230 H HN 0.406 nan 8.280 nan 0.000 0.487 231 V N 5.965 126.123 119.914 0.406 0.000 2.287 231 V HA -0.293 3.767 4.120 -0.101 0.000 0.248 231 V C 2.228 178.520 176.094 0.330 0.000 1.053 231 V CA 1.857 64.353 62.300 0.326 0.000 1.027 231 V CB -0.900 31.088 31.823 0.275 0.000 0.646 231 V HN 0.591 nan 8.190 nan 0.000 0.447 232 F N 1.294 121.433 119.950 0.316 0.000 2.126 232 F HA -0.159 4.307 4.527 -0.101 0.000 0.299 232 F C 2.572 178.500 175.800 0.214 0.000 1.096 232 F CA 1.636 59.779 58.000 0.238 0.000 1.255 232 F CB -0.356 38.758 39.000 0.190 0.000 0.997 232 F HN -0.034 nan 8.300 nan 0.000 0.479 233 R N 0.072 120.608 120.500 0.061 0.000 2.120 233 R HA -0.097 4.183 4.340 -0.101 0.000 0.234 233 R C 1.758 177.987 176.300 -0.119 0.000 1.123 233 R CA 1.443 57.437 56.100 -0.178 0.000 0.975 233 R CB -0.537 29.623 30.300 -0.234 0.000 0.866 233 R HN 0.361 nan 8.270 nan 0.000 0.446 234 L N 0.333 121.568 121.223 0.021 0.000 2.653 234 L HA 0.108 4.388 4.340 -0.101 0.000 0.231 234 L C 2.024 178.987 176.870 0.156 0.000 1.153 234 L CA -0.010 54.902 54.840 0.119 0.000 0.933 234 L CB 0.061 42.219 42.059 0.165 0.000 1.175 234 L HN 0.008 nan 8.230 nan 0.000 0.473 235 K N 1.183 121.570 120.400 -0.022 0.000 2.097 235 K HA -0.209 4.051 4.320 -0.101 0.000 0.206 235 K C 2.257 178.847 176.600 -0.018 0.000 1.049 235 K CA 1.172 57.438 56.287 -0.035 0.000 0.933 235 K CB 0.128 32.534 32.500 -0.156 0.000 0.717 235 K HN 0.216 nan 8.250 nan 0.000 0.442 236 K N 0.073 120.460 120.400 -0.022 0.000 2.097 236 K HA -0.198 4.061 4.320 -0.101 0.000 0.205 236 K C 1.926 178.550 176.600 0.041 0.000 1.050 236 K CA 1.345 57.630 56.287 -0.003 0.000 0.938 236 K CB -0.472 32.031 32.500 0.005 0.000 0.718 236 K HN 0.251 nan 8.250 nan 0.000 0.442 237 W N 2.179 123.456 121.300 -0.039 0.000 2.354 237 W HA -0.106 4.493 4.660 -0.102 0.000 0.315 237 W C 1.854 178.329 176.519 -0.074 0.000 1.206 237 W CA 1.604 58.925 57.345 -0.040 0.000 1.290 237 W CB -0.416 29.058 29.460 0.024 0.000 1.152 237 W HN -0.027 nan 8.180 nan 0.000 0.489 238 I N 0.716 121.268 120.570 -0.030 0.000 2.113 238 I HA -0.447 3.663 4.170 -0.101 0.000 0.242 238 I C 2.575 178.434 176.117 -0.430 0.000 1.064 238 I CA 2.118 63.240 61.300 -0.296 0.000 1.320 238 I CB -0.945 37.043 38.000 -0.020 0.000 1.028 238 I HN 0.168 nan 8.210 nan 0.000 0.406 239 Q N 0.385 120.029 119.800 -0.259 0.000 2.096 239 Q HA -0.266 4.013 4.340 -0.101 0.000 0.204 239 Q C 2.333 178.146 176.000 -0.311 0.000 0.982 239 Q CA 1.695 57.353 55.803 -0.242 0.000 0.850 239 Q CB -0.188 28.469 28.738 -0.135 0.000 0.901 239 Q HN 0.376 nan 8.270 nan 0.000 0.422 240 K N 0.719 120.931 120.400 -0.314 0.000 2.026 240 K HA -0.159 4.101 4.320 -0.101 0.000 0.208 240 K C 2.115 178.454 176.600 -0.434 0.000 1.048 240 K CA 1.667 57.764 56.287 -0.317 0.000 0.929 240 K CB -0.296 32.064 32.500 -0.233 0.000 0.713 240 K HN 0.253 nan 8.250 nan 0.000 0.439 241 V N 0.192 119.735 119.914 -0.619 0.000 2.427 241 V HA -0.157 3.903 4.120 -0.101 0.000 0.248 241 V C 2.143 177.938 176.094 -0.498 0.000 1.051 241 V CA 1.427 63.421 62.300 -0.511 0.000 1.048 241 V CB -0.321 31.014 31.823 -0.814 0.000 0.666 241 V HN 0.309 nan 8.190 nan 0.000 0.456 242 I N 2.125 122.280 120.570 -0.691 0.000 2.394 242 I HA -0.164 3.946 4.170 -0.101 0.000 0.251 242 I C 2.267 178.191 176.117 -0.322 0.000 1.136 242 I CA 2.106 62.980 61.300 -0.710 0.000 1.425 242 I CB -0.421 37.068 38.000 -0.852 0.000 1.079 242 I HN 0.610 nan 8.210 nan 0.000 0.425 243 D N -0.494 119.702 120.400 -0.340 0.000 2.347 243 D HA -0.142 4.437 4.640 -0.101 0.000 0.213 243 D C 1.863 177.968 176.300 -0.325 0.000 0.985 243 D CA 0.726 54.576 54.000 -0.250 0.000 0.879 243 D CB -0.056 40.631 40.800 -0.190 0.000 0.919 243 D HN 0.340 nan 8.370 nan 0.000 0.526 244 Q N -0.723 118.731 119.800 -0.576 0.000 2.107 244 Q HA 0.136 4.416 4.340 -0.101 0.000 0.195 244 Q C 0.962 176.542 176.000 -0.700 0.000 0.964 244 Q CA 0.787 56.074 55.803 -0.860 0.000 0.833 244 Q CB -0.169 27.617 28.738 -1.586 0.000 0.910 244 Q HN 0.277 nan 8.270 nan 0.000 0.465 245 F N 0.801 120.737 119.950 -0.023 0.000 2.802 245 F HA 0.249 4.716 4.527 -0.101 0.000 0.300 245 F C 1.047 176.986 175.800 0.231 0.000 1.168 245 F CA 0.233 58.298 58.000 0.109 0.000 1.433 245 F CB -0.841 38.179 39.000 0.033 0.000 1.115 245 F HN 0.006 nan 8.300 nan 0.000 0.582 246 G N 2.487 111.430 108.800 0.239 0.000 2.511 246 G HA2 -0.263 3.636 3.960 -0.101 0.000 0.175 246 G HA3 -0.263 3.636 3.960 -0.101 0.000 0.175 246 G C 0.544 175.673 174.900 0.382 0.000 0.233 246 G CA 0.147 45.377 45.100 0.217 0.000 1.033 246 G HN 0.540 nan 8.290 nan 0.000 0.464 247 E N 0.000 120.501 120.200 0.501 0.000 2.725 247 E HA 0.000 4.290 4.350 -0.101 0.000 0.291 247 E CA 0.000 56.876 56.400 0.793 0.000 0.976 247 E CB 0.000 29.984 29.700 0.473 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440