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 1p8v_1_C DATA FIRST_RESID 1 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKEXXXX DATA SEQUENCE XXXXGQPSVL QVVNLPIVER PVcKDSTRIR ITDNMFcAGY KPDEGKRGDA DATA SEQUENCE cEGDSGGPFV MKSPFNNRWY QMGIVSWGEG cDRDGKYGFY THVFRLKKWI DATA SEQUENCE QKVIDQFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.144 176.117 0.044 0.000 1.063 1 I CA 0.000 61.323 61.300 0.038 0.000 1.566 1 I CB 0.000 38.003 38.000 0.005 0.000 1.214 2 V N 6.251 126.199 119.914 0.057 0.000 2.465 2 V HA 0.425 4.545 4.120 -0.000 0.000 0.279 2 V C 0.953 177.084 176.094 0.062 0.000 1.045 2 V CA -0.176 62.159 62.300 0.057 0.000 0.938 2 V CB 1.087 32.948 31.823 0.063 0.000 0.986 2 V HN 0.859 nan 8.190 nan 0.000 0.467 3 E N 1.492 121.724 120.200 0.052 0.000 3.070 3 E HA -0.176 4.173 4.350 -0.000 0.000 0.285 3 E C 0.679 177.311 176.600 0.052 0.000 0.972 3 E CA 1.073 57.506 56.400 0.054 0.000 0.915 3 E CB -1.369 28.374 29.700 0.072 0.000 1.466 3 E HN 0.996 nan 8.360 nan 0.000 0.432 4 G N -0.009 108.814 108.800 0.039 0.000 2.574 4 G HA2 0.640 4.599 3.960 -0.000 0.000 0.248 4 G HA3 0.640 4.599 3.960 -0.000 0.000 0.248 4 G C 0.159 175.069 174.900 0.016 0.000 1.422 4 G CA 0.489 45.605 45.100 0.026 0.000 1.051 4 G HN 0.423 nan 8.290 nan 0.000 0.560 5 S N -1.707 113.994 115.700 0.001 0.000 2.671 5 S HA 0.465 4.934 4.470 -0.000 0.000 0.277 5 S C -1.819 172.774 174.600 -0.013 0.000 1.165 5 S CA -0.864 57.337 58.200 0.002 0.000 0.822 5 S CB 1.766 64.972 63.200 0.010 0.000 1.150 5 S HN 0.317 nan 8.310 nan 0.000 0.479 6 D N 1.767 122.166 120.400 -0.001 0.000 2.371 6 D HA 0.548 5.188 4.640 -0.000 0.000 0.256 6 D C 0.490 176.801 176.300 0.019 0.000 1.193 6 D CA 0.409 54.411 54.000 0.003 0.000 0.881 6 D CB 0.958 41.779 40.800 0.034 0.000 1.143 6 D HN 0.856 nan 8.370 nan 0.000 0.473 7 A N 3.229 126.054 122.820 0.008 0.000 2.445 7 A HA 0.149 4.468 4.320 -0.000 0.000 0.242 7 A C 0.644 178.294 177.584 0.111 0.000 1.075 7 A CA -0.202 51.844 52.037 0.015 0.000 0.777 7 A CB 0.281 19.257 19.000 -0.040 0.000 1.013 7 A HN 0.561 nan 8.150 nan 0.000 0.493 8 E N 0.384 120.592 120.200 0.013 0.000 2.342 8 E HA 0.271 4.621 4.350 -0.000 0.000 0.257 8 E C -0.247 176.289 176.600 -0.106 0.000 1.150 8 E CA -0.684 55.701 56.400 -0.025 0.000 0.926 8 E CB 0.490 30.161 29.700 -0.048 0.000 1.074 8 E HN 0.489 nan 8.360 nan 0.000 0.449 9 I N 1.771 122.224 120.570 -0.195 0.000 2.598 9 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 9 I C 1.445 177.484 176.117 -0.129 0.000 1.140 9 I CA 0.881 62.035 61.300 -0.244 0.000 1.420 9 I CB -0.429 37.468 38.000 -0.173 0.000 1.387 9 I HN 0.889 nan 8.210 nan 0.000 0.553 10 G N 5.834 114.578 108.800 -0.093 0.000 2.168 10 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.263 10 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.263 10 G C 0.876 175.596 174.900 -0.300 0.000 0.977 10 G CA 0.696 45.694 45.100 -0.171 0.000 0.659 10 G HN 0.749 nan 8.290 nan 0.000 0.533 11 M N -1.046 118.383 119.600 -0.284 0.000 2.619 11 M HA 0.519 4.999 4.480 -0.000 0.000 0.251 11 M C 1.085 177.001 176.300 -0.640 0.000 1.106 11 M CA 1.797 56.877 55.300 -0.367 0.000 1.086 11 M CB 0.480 32.938 32.600 -0.236 0.000 1.465 11 M HN 0.421 nan 8.290 nan 0.000 0.506 12 S N 1.282 116.558 115.700 -0.705 0.000 2.539 12 S HA 0.348 4.818 4.470 -0.000 0.000 0.185 12 S C -2.057 171.921 174.600 -1.037 0.000 1.181 12 S CA -1.051 56.496 58.200 -1.088 0.000 1.216 12 S CB 0.471 63.308 63.200 -0.604 0.000 1.476 12 S HN 0.257 nan 8.310 nan 0.000 0.395 13 P HA 0.006 nan 4.420 nan 0.000 0.236 13 P C 0.564 177.695 177.300 -0.281 0.000 1.172 13 P CA 0.480 63.279 63.100 -0.501 0.000 0.759 13 P CB -0.417 31.060 31.700 -0.372 0.000 0.843 14 W N -1.241 120.040 121.300 -0.032 0.000 3.177 14 W HA 0.438 5.098 4.660 -0.000 0.000 0.309 14 W C 0.637 177.176 176.519 0.032 0.000 1.224 14 W CA -0.656 56.681 57.345 -0.014 0.000 1.718 14 W CB -1.360 28.076 29.460 -0.041 0.000 1.078 14 W HN -0.177 nan 8.180 nan 0.000 0.618 15 Q N 2.284 122.118 119.800 0.057 0.000 2.300 15 Q HA 0.295 4.635 4.340 -0.000 0.000 0.280 15 Q C -0.677 175.467 176.000 0.240 0.000 1.033 15 Q CA 0.422 56.308 55.803 0.138 0.000 0.903 15 Q CB 0.868 29.587 28.738 -0.033 0.000 1.195 15 Q HN 0.114 nan 8.270 nan 0.000 0.386 16 V N 5.244 125.331 119.914 0.288 0.000 2.914 16 V HA 0.479 4.598 4.120 -0.000 0.000 0.314 16 V C -0.526 175.774 176.094 0.345 0.000 1.084 16 V CA -0.928 61.539 62.300 0.279 0.000 0.963 16 V CB 2.069 34.019 31.823 0.212 0.000 1.025 16 V HN 0.935 nan 8.190 nan 0.000 0.432 17 M N 4.169 123.903 119.600 0.223 0.000 2.125 17 M HA 0.539 5.018 4.480 -0.000 0.000 0.321 17 M C -1.485 174.880 176.300 0.109 0.000 0.983 17 M CA -0.606 54.779 55.300 0.141 0.000 0.934 17 M CB 1.197 33.691 32.600 -0.177 0.000 1.542 17 M HN 0.609 nan 8.290 nan 0.000 0.424 18 L N 5.633 126.926 121.223 0.118 0.000 2.283 18 L HA 0.368 4.708 4.340 -0.000 0.000 0.287 18 L C -1.519 175.391 176.870 0.066 0.000 1.073 18 L CA -0.130 54.750 54.840 0.066 0.000 0.822 18 L CB 0.375 42.449 42.059 0.025 0.000 1.186 18 L HN 0.664 nan 8.230 nan 0.000 0.436 19 F N 4.908 124.779 119.950 -0.131 0.000 2.482 19 F HA 0.446 4.973 4.527 -0.001 0.000 0.331 19 F C 0.262 175.947 175.800 -0.191 0.000 1.115 19 F CA -0.693 57.210 58.000 -0.162 0.000 0.955 19 F CB 1.229 40.136 39.000 -0.156 0.000 1.136 19 F HN 0.370 nan 8.300 nan 0.000 0.452 20 R N 5.005 125.138 120.500 -0.612 0.000 2.340 20 R HA 0.203 4.543 4.340 -0.000 0.000 0.300 20 R C 0.798 176.898 176.300 -0.333 0.000 1.069 20 R CA -0.123 55.692 56.100 -0.476 0.000 0.984 20 R CB 0.927 30.915 30.300 -0.521 0.000 1.003 20 R HN 0.823 nan 8.270 nan 0.000 0.459 21 K N 0.920 121.244 120.400 -0.127 0.000 2.031 21 K HA -0.030 4.289 4.320 -0.000 0.000 0.205 21 K C 0.355 176.927 176.600 -0.046 0.000 1.049 21 K CA 1.074 57.346 56.287 -0.025 0.000 0.939 21 K CB 0.091 32.587 32.500 -0.007 0.000 0.717 21 K HN 0.352 nan 8.250 nan 0.000 0.438 22 S N 1.303 116.968 115.700 -0.059 0.000 2.776 22 S HA 0.273 4.743 4.470 -0.000 0.000 0.284 22 S C -2.734 171.845 174.600 -0.034 0.000 1.160 22 S CA -1.519 56.656 58.200 -0.041 0.000 1.051 22 S CB 1.081 64.271 63.200 -0.016 0.000 1.037 22 S HN 0.002 nan 8.310 nan 0.000 0.485 23 P HA 0.226 nan 4.420 nan 0.000 0.277 23 P C -0.877 176.337 177.300 -0.144 0.000 1.240 23 P CA -0.514 62.544 63.100 -0.069 0.000 0.798 23 P CB 0.512 32.180 31.700 -0.053 0.000 0.979 24 Q N 1.714 121.440 119.800 -0.123 0.000 2.255 24 Q HA 0.087 4.427 4.340 -0.000 0.000 0.280 24 Q C 0.417 176.168 176.000 -0.415 0.000 1.068 24 Q CA 0.868 56.545 55.803 -0.210 0.000 0.911 24 Q CB 0.203 28.987 28.738 0.076 0.000 1.157 24 Q HN 0.537 nan 8.270 nan 0.000 0.380 25 E N 1.631 121.233 120.200 -0.996 0.000 2.388 25 E HA 0.246 4.595 4.350 -0.000 0.000 0.281 25 E C -1.696 174.312 176.600 -0.986 0.000 1.046 25 E CA -0.950 54.992 56.400 -0.763 0.000 0.825 25 E CB 0.591 30.079 29.700 -0.353 0.000 1.243 25 E HN 0.326 nan 8.360 nan 0.000 0.438 26 L N 3.120 124.097 121.223 -0.411 0.000 2.361 26 L HA 0.252 4.592 4.340 -0.000 0.000 0.278 26 L C -0.225 176.559 176.870 -0.143 0.000 1.113 26 L CA 0.120 54.865 54.840 -0.158 0.000 0.849 26 L CB 0.384 42.454 42.059 0.018 0.000 1.155 26 L HN 0.822 nan 8.230 nan 0.000 0.452 27 L N 3.713 124.848 121.223 -0.146 0.000 2.262 27 L HA 0.223 4.563 4.340 -0.000 0.000 0.197 27 L C 0.444 177.310 176.870 -0.006 0.000 1.073 27 L CA 0.292 55.062 54.840 -0.116 0.000 0.800 27 L CB 0.117 42.019 42.059 -0.260 0.000 0.987 27 L HN 0.616 nan 8.230 nan 0.000 0.470 28 c N -1.956 116.657 118.600 0.022 0.000 3.293 28 c HA 0.663 5.233 4.570 -0.000 0.000 0.362 28 c C 0.317 174.496 174.090 0.148 0.000 1.539 28 c CA -0.900 55.474 56.329 0.075 0.000 1.201 28 c CB 1.107 43.628 42.510 0.018 0.000 1.770 28 c HN 0.441 nan 8.230 nan 0.000 0.440 29 G N -0.250 108.655 108.800 0.175 0.000 2.521 29 G HA2 0.903 4.863 3.960 -0.000 0.000 0.323 29 G HA3 0.903 4.863 3.960 -0.000 0.000 0.323 29 G C -0.762 174.251 174.900 0.188 0.000 1.211 29 G CA 0.372 45.617 45.100 0.242 0.000 0.979 29 G HN 1.609 nan 8.290 nan 0.000 0.490 30 A N -0.965 121.983 122.820 0.214 0.000 2.467 30 A HA 0.869 5.189 4.320 -0.000 0.000 0.301 30 A C -0.444 177.271 177.584 0.218 0.000 1.126 30 A CA 0.222 52.375 52.037 0.193 0.000 0.632 30 A CB 0.922 20.024 19.000 0.171 0.000 1.331 30 A HN 2.174 nan 8.150 nan 0.000 0.482 31 S N -0.557 115.271 115.700 0.214 0.000 2.588 31 S HA 0.730 5.200 4.470 -0.000 0.000 0.275 31 S C -1.229 173.502 174.600 0.219 0.000 1.130 31 S CA -0.668 57.673 58.200 0.236 0.000 0.855 31 S CB 1.508 64.839 63.200 0.219 0.000 1.116 31 S HN 1.219 nan 8.310 nan 0.000 0.472 32 L N 2.957 124.322 121.223 0.236 0.000 2.257 32 L HA 0.508 4.847 4.340 -0.000 0.000 0.290 32 L C 0.205 177.163 176.870 0.147 0.000 1.044 32 L CA -0.612 54.348 54.840 0.200 0.000 0.810 32 L CB 0.974 43.147 42.059 0.190 0.000 1.193 32 L HN 0.971 nan 8.230 nan 0.000 0.425 33 I N 1.032 121.691 120.570 0.149 0.000 4.154 33 I HA 0.317 4.487 4.170 -0.000 0.000 0.334 33 I C 0.246 176.427 176.117 0.105 0.000 1.371 33 I CA -0.097 61.256 61.300 0.088 0.000 1.110 33 I CB 0.855 38.909 38.000 0.091 0.000 1.085 33 I HN 0.499 nan 8.210 nan 0.000 0.398 34 S N 1.149 116.958 115.700 0.182 0.000 2.656 34 S HA 0.105 4.574 4.470 -0.000 0.000 0.265 34 S C -0.435 174.380 174.600 0.358 0.000 1.132 34 S CA 0.081 58.434 58.200 0.255 0.000 0.819 34 S CB 0.827 64.210 63.200 0.304 0.000 1.119 34 S HN 0.398 nan 8.310 nan 0.000 0.476 35 D N 0.513 121.153 120.400 0.400 0.000 2.363 35 D HA 0.054 4.694 4.640 -0.000 0.000 0.220 35 D C 1.039 177.435 176.300 0.160 0.000 0.994 35 D CA 0.343 54.532 54.000 0.315 0.000 0.890 35 D CB -0.045 40.773 40.800 0.029 0.000 0.906 35 D HN 0.491 nan 8.370 nan 0.000 0.530 36 R N -1.628 118.969 120.500 0.162 0.000 2.539 36 R HA 0.173 4.513 4.340 -0.000 0.000 0.342 36 R C -0.908 175.271 176.300 -0.202 0.000 0.941 36 R CA -0.410 55.666 56.100 -0.040 0.000 1.146 36 R CB 0.718 30.955 30.300 -0.105 0.000 1.541 36 R HN -0.052 nan 8.270 nan 0.000 0.525 37 W N 0.262 121.622 121.300 0.100 0.000 2.785 37 W HA 0.517 5.177 4.660 0.000 0.000 0.333 37 W C -0.755 175.827 176.519 0.105 0.000 1.062 37 W CA -0.656 56.746 57.345 0.094 0.000 1.233 37 W CB 1.922 31.422 29.460 0.067 0.000 1.413 37 W HN -0.356 nan 8.180 nan 0.000 0.489 38 V N 4.426 124.550 119.914 0.350 0.000 2.680 38 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 38 V C -0.994 175.270 176.094 0.282 0.000 1.052 38 V CA -1.090 61.368 62.300 0.264 0.000 0.908 38 V CB 1.771 33.709 31.823 0.191 0.000 1.001 38 V HN 0.350 nan 8.190 nan 0.000 0.431 39 L N 3.844 125.212 121.223 0.241 0.000 2.329 39 L HA 0.899 5.239 4.340 -0.000 0.000 0.279 39 L C -0.119 176.874 176.870 0.206 0.000 1.014 39 L CA 0.809 55.791 54.840 0.237 0.000 0.814 39 L CB 1.956 44.145 42.059 0.216 0.000 1.257 39 L HN 0.872 nan 8.230 nan 0.000 0.424 40 T N 2.649 117.320 114.554 0.195 0.000 2.645 40 T HA 0.808 5.158 4.350 -0.000 0.000 0.300 40 T C -1.452 173.313 174.700 0.108 0.000 1.210 40 T CA -0.018 62.168 62.100 0.143 0.000 1.034 40 T CB 1.085 70.020 68.868 0.111 0.000 1.537 40 T HN 0.861 nan 8.240 nan 0.000 0.492 41 A N 0.613 123.451 122.820 0.031 0.000 2.310 41 A HA 0.738 5.058 4.320 -0.000 0.000 0.299 41 A C 1.468 178.964 177.584 -0.145 0.000 1.147 41 A CA 0.269 52.288 52.037 -0.029 0.000 0.818 41 A CB 0.366 19.327 19.000 -0.065 0.000 1.096 41 A HN 1.205 nan 8.150 nan 0.000 0.495 42 A N 1.448 124.145 122.820 -0.204 0.000 1.902 42 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 42 A C 1.795 179.124 177.584 -0.425 0.000 1.181 42 A CA 1.824 53.589 52.037 -0.452 0.000 0.623 42 A CB -1.040 17.338 19.000 -1.036 0.000 0.818 42 A HN 1.119 nan 8.150 nan 0.000 0.443 43 H N -1.717 117.179 119.070 -0.290 0.000 2.561 43 H HA -0.037 4.519 4.556 -0.000 0.000 0.278 43 H C 1.644 176.950 175.328 -0.037 0.000 1.014 43 H CA 1.260 57.271 56.048 -0.063 0.000 1.211 43 H CB -0.805 28.900 29.762 -0.095 0.000 1.365 43 H HN 0.412 nan 8.280 nan 0.000 0.594 44 c N 0.436 118.765 118.600 -0.450 0.000 2.495 44 c HA 0.158 4.728 4.570 -0.000 0.000 0.275 44 c C 2.686 176.814 174.090 0.064 0.000 1.392 44 c CA 0.142 56.331 56.329 -0.233 0.000 1.766 44 c CB -0.615 41.757 42.510 -0.231 0.000 1.933 44 c HN 0.512 nan 8.230 nan 0.000 0.519 45 L N -1.398 119.860 121.223 0.058 0.000 2.526 45 L HA 0.327 4.667 4.340 -0.000 0.000 0.210 45 L C 0.154 177.089 176.870 0.108 0.000 1.048 45 L CA 0.355 55.303 54.840 0.181 0.000 0.852 45 L CB -0.112 42.010 42.059 0.105 0.000 1.128 45 L HN 0.107 nan 8.230 nan 0.000 0.482 46 L N -0.487 120.773 121.223 0.061 0.000 2.356 46 L HA 0.484 4.824 4.340 -0.000 0.000 0.277 46 L C -1.726 175.248 176.870 0.174 0.000 0.996 46 L CA -0.511 54.364 54.840 0.059 0.000 0.822 46 L CB 1.462 43.575 42.059 0.089 0.000 1.256 46 L HN 0.048 nan 8.230 nan 0.000 0.413 47 Y N 7.044 127.222 120.300 -0.203 0.000 2.472 47 Y HA 0.364 4.913 4.550 -0.001 0.000 0.324 47 Y C -2.486 173.150 175.900 -0.439 0.000 1.160 47 Y CA -1.602 56.314 58.100 -0.308 0.000 1.381 47 Y CB 0.960 39.306 38.460 -0.191 0.000 1.125 47 Y HN 0.529 nan 8.280 nan 0.000 0.541 48 P HA -0.162 nan 4.420 nan 0.000 0.217 48 P C -1.427 175.509 177.300 -0.606 0.000 1.158 48 P CA 2.221 64.800 63.100 -0.870 0.000 0.887 48 P CB -0.389 30.487 31.700 -1.374 0.000 0.792 49 P HA -0.164 nan 4.420 nan 0.000 0.218 49 P C 0.583 177.940 177.300 0.095 0.000 1.152 49 P CA 1.428 64.293 63.100 -0.393 0.000 0.857 49 P CB -0.459 30.817 31.700 -0.708 0.000 0.787 50 W N -1.504 119.671 121.300 -0.209 0.000 3.239 50 W HA 0.267 4.927 4.660 -0.000 0.000 0.368 50 W C 0.256 176.726 176.519 -0.082 0.000 1.154 50 W CA -0.584 56.754 57.345 -0.012 0.000 1.860 50 W CB -1.313 28.264 29.460 0.195 0.000 1.094 50 W HN 0.070 nan 8.180 nan 0.000 0.643 51 D N 1.123 121.538 120.400 0.025 0.000 2.723 51 D HA -0.229 4.410 4.640 -0.000 0.000 0.236 51 D C 0.109 176.354 176.300 -0.093 0.000 1.138 51 D CA 0.959 54.919 54.000 -0.067 0.000 0.676 51 D CB -0.939 39.835 40.800 -0.044 0.000 1.069 51 D HN 0.239 nan 8.370 nan 0.000 0.430 52 K N 1.066 121.413 120.400 -0.089 0.000 2.240 52 K HA 0.447 4.767 4.320 -0.000 0.000 0.271 52 K C -0.595 175.848 176.600 -0.261 0.000 1.018 52 K CA -0.748 55.428 56.287 -0.185 0.000 0.874 52 K CB 0.644 33.158 32.500 0.023 0.000 1.098 52 K HN 0.123 nan 8.250 nan 0.000 0.458 53 N N 4.892 123.339 118.700 -0.421 0.000 2.946 53 N HA 0.166 4.906 4.740 -0.000 0.000 0.213 53 N C -1.967 173.375 175.510 -0.280 0.000 1.440 53 N CA -0.456 52.432 53.050 -0.271 0.000 0.745 53 N CB 0.051 38.429 38.487 -0.182 0.000 1.471 53 N HN 0.257 nan 8.380 nan 0.000 0.569 54 F N 1.048 120.993 119.950 -0.007 0.000 2.456 54 F HA 0.379 4.906 4.527 -0.001 0.000 0.358 54 F C 1.644 177.432 175.800 -0.019 0.000 1.095 54 F CA -0.132 57.860 58.000 -0.013 0.000 1.216 54 F CB 1.039 40.032 39.000 -0.013 0.000 1.125 54 F HN 0.264 nan 8.300 nan 0.000 0.549 55 T N -0.933 113.720 114.554 0.165 0.000 2.937 55 T HA 0.355 4.705 4.350 -0.000 0.000 0.283 55 T C 0.973 175.709 174.700 0.060 0.000 1.012 55 T CA -0.714 61.429 62.100 0.073 0.000 0.997 55 T CB 1.273 70.160 68.868 0.032 0.000 1.136 55 T HN 0.441 nan 8.240 nan 0.000 0.551 56 E N 0.840 121.047 120.200 0.012 0.000 2.136 56 E HA -0.175 4.175 4.350 -0.000 0.000 0.202 56 E C 1.736 178.338 176.600 0.004 0.000 1.019 56 E CA 1.673 58.070 56.400 -0.005 0.000 0.819 56 E CB -0.337 29.343 29.700 -0.033 0.000 0.739 56 E HN 0.545 nan 8.360 nan 0.000 0.458 57 N N 0.685 119.392 118.700 0.011 0.000 2.521 57 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 57 N C 0.224 175.747 175.510 0.022 0.000 1.146 57 N CA 0.598 53.655 53.050 0.011 0.000 0.893 57 N CB 0.182 38.674 38.487 0.009 0.000 0.975 57 N HN 0.213 nan 8.380 nan 0.000 0.451 58 D N 0.041 120.468 120.400 0.044 0.000 2.350 58 D HA 0.149 4.789 4.640 -0.000 0.000 0.213 58 D C 0.554 176.831 176.300 -0.038 0.000 1.031 58 D CA 0.297 54.328 54.000 0.051 0.000 0.861 58 D CB 1.022 41.943 40.800 0.203 0.000 0.926 58 D HN 0.218 nan 8.370 nan 0.000 0.520 59 L N 0.016 121.218 121.223 -0.035 0.000 2.303 59 L HA 0.584 4.924 4.340 -0.000 0.000 0.256 59 L C -1.085 175.778 176.870 -0.013 0.000 1.034 59 L CA -1.352 53.451 54.840 -0.061 0.000 0.832 59 L CB 1.812 43.820 42.059 -0.085 0.000 1.403 59 L HN -0.253 nan 8.230 nan 0.000 0.419 60 L N -0.519 120.711 121.223 0.013 0.000 2.506 60 L HA 0.862 5.202 4.340 -0.000 0.000 0.257 60 L C -0.690 176.206 176.870 0.042 0.000 0.964 60 L CA -0.839 54.016 54.840 0.025 0.000 0.836 60 L CB 1.491 43.565 42.059 0.025 0.000 1.384 60 L HN 0.351 nan 8.230 nan 0.000 0.410 61 V N -0.052 119.879 119.914 0.028 0.000 2.547 61 V HA 0.789 4.909 4.120 -0.000 0.000 0.299 61 V C -0.235 175.868 176.094 0.015 0.000 1.040 61 V CA -0.608 61.716 62.300 0.041 0.000 0.913 61 V CB 1.543 33.400 31.823 0.058 0.000 0.992 61 V HN 0.868 nan 8.190 nan 0.000 0.449 62 R N 4.825 125.326 120.500 0.003 0.000 2.388 62 R HA 0.688 5.028 4.340 -0.000 0.000 0.314 62 R C -1.032 175.287 176.300 0.033 0.000 0.959 62 R CA -0.458 55.620 56.100 -0.037 0.000 0.851 62 R CB 1.690 31.885 30.300 -0.176 0.000 1.168 62 R HN 0.774 nan 8.270 nan 0.000 0.472 63 I N 0.718 121.328 120.570 0.066 0.000 2.498 63 I HA 0.401 4.571 4.170 -0.000 0.000 0.301 63 I C 1.145 177.331 176.117 0.115 0.000 0.984 63 I CA -0.386 60.984 61.300 0.116 0.000 1.204 63 I CB 1.853 39.934 38.000 0.134 0.000 1.362 63 I HN 0.857 nan 8.210 nan 0.000 0.471 64 G N 3.179 112.066 108.800 0.146 0.000 2.176 64 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 64 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 64 G C 0.045 175.018 174.900 0.121 0.000 1.024 64 G CA -0.217 44.972 45.100 0.149 0.000 0.755 64 G HN 0.612 nan 8.290 nan 0.000 0.507 65 K N -1.570 118.935 120.400 0.176 0.000 2.090 65 K HA 0.625 4.945 4.320 -0.000 0.000 0.249 65 K C 0.757 177.584 176.600 0.378 0.000 0.995 65 K CA -0.542 55.852 56.287 0.178 0.000 0.914 65 K CB 1.190 33.709 32.500 0.032 0.000 1.057 65 K HN 0.289 nan 8.250 nan 0.000 0.462 66 H N -0.645 118.540 119.070 0.190 0.000 1.955 66 H HA 0.138 4.693 4.556 -0.000 0.000 0.196 66 H C 0.079 175.590 175.328 0.305 0.000 0.891 66 H CA 0.269 56.456 56.048 0.231 0.000 1.001 66 H CB 0.266 30.072 29.762 0.073 0.000 1.195 66 H HN 0.465 nan 8.280 nan 0.000 0.384 67 S N 0.638 116.408 115.700 0.117 0.000 2.562 67 S HA 0.053 4.523 4.470 -0.000 0.000 0.281 67 S C 1.471 176.030 174.600 -0.070 0.000 1.333 67 S CA -0.082 58.127 58.200 0.016 0.000 1.052 67 S CB 0.747 63.949 63.200 0.004 0.000 0.884 67 S HN 0.559 nan 8.310 nan 0.000 0.506 68 R N 1.761 122.210 120.500 -0.086 0.000 2.119 68 R HA -0.023 4.317 4.340 -0.000 0.000 0.222 68 R C 1.683 177.825 176.300 -0.264 0.000 1.088 68 R CA 1.829 57.733 56.100 -0.327 0.000 0.984 68 R CB -0.382 29.890 30.300 -0.047 0.000 0.884 68 R HN 0.831 nan 8.270 nan 0.000 0.447 69 T N -2.942 111.534 114.554 -0.130 0.000 2.955 69 T HA 0.288 4.638 4.350 -0.000 0.000 0.251 69 T C 0.750 175.400 174.700 -0.083 0.000 1.002 69 T CA -0.533 61.513 62.100 -0.090 0.000 0.970 69 T CB 0.179 69.029 68.868 -0.030 0.000 1.091 69 T HN 0.040 nan 8.240 nan 0.000 0.495 70 R N 0.538 121.000 120.500 -0.062 0.000 2.707 70 R HA 0.273 4.613 4.340 -0.000 0.000 0.270 70 R C -0.645 175.657 176.300 0.002 0.000 1.083 70 R CA -0.523 55.563 56.100 -0.023 0.000 1.182 70 R CB 0.476 30.768 30.300 -0.013 0.000 1.084 70 R HN 0.442 nan 8.270 nan 0.000 0.528 71 Y N 1.668 121.892 120.300 -0.127 0.000 2.751 71 Y HA 0.081 4.631 4.550 -0.001 0.000 0.333 71 Y C -0.355 175.475 175.900 -0.117 0.000 1.122 71 Y CA -0.611 57.403 58.100 -0.144 0.000 1.367 71 Y CB 0.298 38.685 38.460 -0.121 0.000 1.242 71 Y HN 0.550 nan 8.280 nan 0.000 0.505 72 E N 6.074 126.255 120.200 -0.031 0.000 1.896 72 E HA -0.002 4.348 4.350 -0.000 0.000 0.276 72 E C -0.250 176.187 176.600 -0.272 0.000 1.171 72 E CA -0.003 56.310 56.400 -0.145 0.000 1.118 72 E CB 0.032 29.670 29.700 -0.104 0.000 1.077 72 E HN 0.550 nan 8.360 nan 0.000 0.452 73 R N 1.755 122.005 120.500 -0.417 0.000 2.522 73 R HA 0.018 4.358 4.340 -0.000 0.000 0.284 73 R C 0.418 176.561 176.300 -0.262 0.000 1.032 73 R CA 0.302 56.121 56.100 -0.469 0.000 1.049 73 R CB 0.103 30.101 30.300 -0.503 0.000 0.956 73 R HN 0.645 nan 8.270 nan 0.000 0.422 74 N N 0.643 119.219 118.700 -0.206 0.000 2.965 74 N HA -0.223 4.517 4.740 -0.000 0.000 0.232 74 N C 0.262 175.710 175.510 -0.103 0.000 0.913 74 N CA 0.932 53.909 53.050 -0.120 0.000 0.981 74 N CB -0.627 37.798 38.487 -0.103 0.000 1.077 74 N HN 0.555 nan 8.380 nan 0.000 0.589 75 I N 0.099 120.576 120.570 -0.155 0.000 3.650 75 I HA 0.025 4.195 4.170 -0.000 0.000 0.261 75 I C 0.979 177.031 176.117 -0.107 0.000 1.154 75 I CA -0.060 61.114 61.300 -0.211 0.000 1.418 75 I CB 0.145 37.895 38.000 -0.416 0.000 1.539 75 I HN 0.155 nan 8.210 nan 0.000 0.449 76 E N 2.529 122.672 120.200 -0.094 0.000 2.349 76 E HA 0.377 4.727 4.350 -0.000 0.000 0.262 76 E C -0.814 175.796 176.600 0.017 0.000 1.088 76 E CA -0.556 55.834 56.400 -0.017 0.000 0.899 76 E CB 1.191 30.882 29.700 -0.015 0.000 1.044 76 E HN -0.112 nan 8.360 nan 0.000 0.420 77 K N 1.658 122.087 120.400 0.047 0.000 2.378 77 K HA 0.412 4.732 4.320 -0.000 0.000 0.252 77 K C -1.095 175.533 176.600 0.047 0.000 0.931 77 K CA -0.667 55.653 56.287 0.055 0.000 0.794 77 K CB 1.480 34.022 32.500 0.071 0.000 1.181 77 K HN 0.483 nan 8.250 nan 0.000 0.425 78 I N 2.150 122.746 120.570 0.045 0.000 2.359 78 I HA 0.426 4.595 4.170 -0.000 0.000 0.294 78 I C -0.210 175.916 176.117 0.015 0.000 0.987 78 I CA -0.449 60.860 61.300 0.015 0.000 1.225 78 I CB 1.377 39.377 38.000 -0.001 0.000 1.366 78 I HN 0.445 nan 8.210 nan 0.000 0.466 79 S N 6.171 121.878 115.700 0.011 0.000 2.570 79 S HA 0.716 5.186 4.470 -0.000 0.000 0.286 79 S C -0.257 174.342 174.600 -0.001 0.000 1.099 79 S CA -0.792 57.412 58.200 0.008 0.000 0.913 79 S CB 2.511 65.722 63.200 0.017 0.000 1.085 79 S HN 0.383 nan 8.310 nan 0.000 0.480 80 M N 1.771 121.364 119.600 -0.011 0.000 2.613 80 M HA 0.556 5.035 4.480 -0.000 0.000 0.301 80 M C -0.692 175.592 176.300 -0.027 0.000 1.205 80 M CA -0.607 54.683 55.300 -0.016 0.000 0.950 80 M CB 0.128 32.717 32.600 -0.018 0.000 1.585 80 M HN 0.490 nan 8.290 nan 0.000 0.490 81 L N 0.651 121.856 121.223 -0.030 0.000 2.317 81 L HA 0.345 4.685 4.340 -0.000 0.000 0.281 81 L C 1.232 178.064 176.870 -0.063 0.000 1.024 81 L CA -0.200 54.612 54.840 -0.047 0.000 0.810 81 L CB 1.591 43.631 42.059 -0.033 0.000 1.240 81 L HN 0.823 nan 8.230 nan 0.000 0.427 82 E N 1.927 122.072 120.200 -0.092 0.000 2.127 82 E HA 0.071 4.421 4.350 -0.000 0.000 0.191 82 E C 0.100 176.634 176.600 -0.110 0.000 0.964 82 E CA 0.559 56.905 56.400 -0.090 0.000 0.832 82 E CB 0.804 30.442 29.700 -0.103 0.000 0.790 82 E HN 0.307 nan 8.360 nan 0.000 0.465 83 K N 0.568 120.879 120.400 -0.149 0.000 2.557 83 K HA 0.363 4.683 4.320 -0.000 0.000 0.261 83 K C -1.681 174.752 176.600 -0.279 0.000 0.932 83 K CA -0.534 55.597 56.287 -0.260 0.000 0.829 83 K CB 1.605 33.897 32.500 -0.347 0.000 1.358 83 K HN 0.055 nan 8.250 nan 0.000 0.430 84 I N 3.520 123.888 120.570 -0.336 0.000 2.404 84 I HA 0.330 4.499 4.170 -0.000 0.000 0.293 84 I C -0.914 175.010 176.117 -0.322 0.000 0.992 84 I CA -0.931 60.269 61.300 -0.167 0.000 1.149 84 I CB 1.090 39.060 38.000 -0.051 0.000 1.315 84 I HN 0.435 nan 8.210 nan 0.000 0.446 85 Y N 6.561 126.954 120.300 0.155 0.000 2.447 85 Y HA 0.494 5.044 4.550 -0.000 0.000 0.325 85 Y C 0.043 176.155 175.900 0.354 0.000 0.976 85 Y CA -0.505 57.720 58.100 0.208 0.000 1.280 85 Y CB 1.049 39.625 38.460 0.193 0.000 1.104 85 Y HN 0.323 nan 8.280 nan 0.000 0.486 86 I N 3.225 124.011 120.570 0.360 0.000 2.428 86 I HA 0.138 4.308 4.170 -0.000 0.000 0.296 86 I C 0.489 176.757 176.117 0.251 0.000 0.985 86 I CA -0.922 60.540 61.300 0.270 0.000 1.260 86 I CB 0.793 38.887 38.000 0.158 0.000 1.389 86 I HN 0.564 nan 8.210 nan 0.000 0.484 87 H N 7.974 126.960 119.070 -0.141 0.000 3.125 87 H HA 0.012 4.567 4.556 -0.000 0.000 0.310 87 H C -1.858 173.425 175.328 -0.076 0.000 0.980 87 H CA -0.985 54.772 56.048 -0.486 0.000 1.422 87 H CB 1.197 30.509 29.762 -0.752 0.000 1.432 87 H HN 0.336 nan 8.280 nan 0.000 0.577 88 P HA -0.098 nan 4.420 nan 0.000 0.219 88 P C 0.677 178.111 177.300 0.223 0.000 1.146 88 P CA 1.209 64.396 63.100 0.145 0.000 0.808 88 P CB 0.365 32.111 31.700 0.076 0.000 0.779 89 R N -2.091 118.650 120.500 0.403 0.000 2.552 89 R HA 0.161 4.501 4.340 -0.000 0.000 0.314 89 R C -0.160 176.181 176.300 0.069 0.000 1.041 89 R CA -0.830 55.381 56.100 0.186 0.000 1.076 89 R CB -1.597 28.789 30.300 0.143 0.000 1.290 89 R HN 0.203 nan 8.270 nan 0.000 0.563 90 Y N 1.018 121.335 120.300 0.029 0.000 2.650 90 Y HA 0.082 4.632 4.550 -0.000 0.000 0.331 90 Y C -0.109 175.784 175.900 -0.011 0.000 1.165 90 Y CA -0.645 57.451 58.100 -0.007 0.000 1.473 90 Y CB 0.147 38.679 38.460 0.120 0.000 1.224 90 Y HN -0.049 nan 8.280 nan 0.000 0.533 91 N N 8.524 127.048 118.700 -0.293 0.000 2.767 91 N HA 0.045 4.784 4.740 -0.000 0.000 0.238 91 N C 0.488 175.640 175.510 -0.597 0.000 1.083 91 N CA -0.405 52.339 53.050 -0.509 0.000 0.964 91 N CB -0.158 38.145 38.487 -0.306 0.000 1.252 91 N HN 0.916 nan 8.380 nan 0.000 0.512 92 W N 2.325 123.140 121.300 -0.808 0.000 2.770 92 W HA 0.168 4.828 4.660 -0.000 0.000 0.256 92 W C 1.151 177.501 176.519 -0.282 0.000 1.291 92 W CA -0.379 56.659 57.345 -0.512 0.000 1.396 92 W CB -0.211 28.946 29.460 -0.505 0.000 1.114 92 W HN 0.360 nan 8.180 nan 0.000 0.637 93 R N 1.233 121.231 120.500 -0.837 0.000 2.148 93 R HA -0.107 4.232 4.340 -0.000 0.000 0.223 93 R C 2.075 178.164 176.300 -0.353 0.000 1.088 93 R CA 1.860 57.559 56.100 -0.668 0.000 0.985 93 R CB 0.048 29.732 30.300 -1.028 0.000 0.880 93 R HN 0.280 nan 8.270 nan 0.000 0.451 94 E N -0.832 119.162 120.200 -0.343 0.000 2.629 94 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 94 E C -0.215 176.224 176.600 -0.269 0.000 0.955 94 E CA 0.493 56.736 56.400 -0.263 0.000 1.191 94 E CB 0.525 30.078 29.700 -0.246 0.000 1.175 94 E HN 0.345 nan 8.360 nan 0.000 0.501 95 N N 0.147 118.677 118.700 -0.282 0.000 2.286 95 N HA 0.130 4.870 4.740 -0.000 0.000 0.245 95 N C -0.361 174.950 175.510 -0.331 0.000 1.363 95 N CA -0.131 52.702 53.050 -0.361 0.000 0.822 95 N CB 0.157 38.479 38.487 -0.275 0.000 1.345 95 N HN 0.220 nan 8.380 nan 0.000 0.494 96 L N -0.142 120.954 121.223 -0.210 0.000 3.717 96 L HA -0.261 4.078 4.340 -0.000 0.000 0.414 96 L C -0.530 176.405 176.870 0.109 0.000 1.228 96 L CA 0.719 55.559 54.840 0.001 0.000 0.918 96 L CB -1.512 40.503 42.059 -0.074 0.000 1.865 96 L HN 0.382 nan 8.230 nan 0.000 0.922 97 D N 0.818 121.229 120.400 0.018 0.000 2.372 97 D HA 0.288 4.928 4.640 -0.000 0.000 0.243 97 D C 0.854 177.173 176.300 0.033 0.000 1.121 97 D CA 0.118 54.135 54.000 0.028 0.000 0.898 97 D CB 0.500 41.272 40.800 -0.047 0.000 1.202 97 D HN 0.194 nan 8.370 nan 0.000 0.428 98 R N 1.471 121.955 120.500 -0.027 0.000 3.336 98 R HA -0.211 4.128 4.340 -0.000 0.000 0.260 98 R C -0.858 175.424 176.300 -0.030 0.000 1.032 98 R CA 0.463 56.450 56.100 -0.189 0.000 0.693 98 R CB -1.695 28.236 30.300 -0.615 0.000 1.134 98 R HN 0.472 nan 8.270 nan 0.000 0.433 99 D N 1.378 121.843 120.400 0.109 0.000 2.508 99 D HA 0.349 4.988 4.640 -0.000 0.000 0.224 99 D C -0.118 176.208 176.300 0.044 0.000 1.171 99 D CA 0.167 54.242 54.000 0.125 0.000 1.006 99 D CB 0.154 41.111 40.800 0.262 0.000 1.073 99 D HN 0.387 nan 8.370 nan 0.000 0.513 100 I N 0.975 121.517 120.570 -0.046 0.000 2.918 100 I HA 0.685 4.855 4.170 -0.000 0.000 0.301 100 I C -1.916 174.234 176.117 0.057 0.000 1.312 100 I CA -0.663 60.664 61.300 0.045 0.000 1.007 100 I CB 1.811 39.878 38.000 0.112 0.000 1.281 100 I HN 0.287 nan 8.210 nan 0.000 0.440 101 A N 6.702 129.658 122.820 0.226 0.000 2.574 101 A HA 0.762 5.082 4.320 -0.000 0.000 0.297 101 A C -2.171 175.680 177.584 0.445 0.000 1.062 101 A CA -0.501 51.748 52.037 0.352 0.000 0.686 101 A CB 1.708 20.812 19.000 0.173 0.000 1.285 101 A HN 0.620 nan 8.150 nan 0.000 0.403 102 L N 1.480 123.031 121.223 0.547 0.000 2.334 102 L HA 0.697 5.037 4.340 -0.000 0.000 0.276 102 L C -0.441 176.729 176.870 0.499 0.000 1.014 102 L CA -0.341 54.794 54.840 0.491 0.000 0.815 102 L CB 1.919 44.212 42.059 0.390 0.000 1.268 102 L HN 0.757 nan 8.230 nan 0.000 0.428 103 M N 3.741 123.601 119.600 0.433 0.000 2.142 103 M HA 0.369 4.849 4.480 -0.000 0.000 0.299 103 M C -0.810 175.529 176.300 0.065 0.000 0.960 103 M CA -0.488 54.952 55.300 0.234 0.000 0.920 103 M CB 2.254 34.941 32.600 0.144 0.000 1.541 103 M HN 0.370 nan 8.290 nan 0.000 0.429 104 K N 4.111 124.377 120.400 -0.224 0.000 2.201 104 K HA 0.605 4.924 4.320 -0.000 0.000 0.278 104 K C -1.156 175.229 176.600 -0.359 0.000 1.027 104 K CA -0.476 55.373 56.287 -0.730 0.000 0.909 104 K CB 1.026 32.889 32.500 -1.061 0.000 1.062 104 K HN 0.720 nan 8.250 nan 0.000 0.465 105 L N 4.829 125.860 121.223 -0.321 0.000 2.395 105 L HA 0.184 4.524 4.340 -0.000 0.000 0.269 105 L C 1.452 178.235 176.870 -0.145 0.000 1.133 105 L CA -0.378 54.366 54.840 -0.161 0.000 0.812 105 L CB 0.990 42.993 42.059 -0.094 0.000 1.125 105 L HN 0.755 nan 8.230 nan 0.000 0.452 106 K N 1.281 121.627 120.400 -0.089 0.000 2.152 106 K HA -0.077 4.242 4.320 -0.000 0.000 0.206 106 K C -0.049 176.516 176.600 -0.058 0.000 1.048 106 K CA 1.461 57.708 56.287 -0.068 0.000 0.933 106 K CB 0.099 32.573 32.500 -0.044 0.000 0.721 106 K HN 0.498 nan 8.250 nan 0.000 0.447 107 K N 0.169 120.537 120.400 -0.053 0.000 2.502 107 K HA 0.274 4.594 4.320 -0.000 0.000 0.257 107 K C -2.736 173.838 176.600 -0.043 0.000 0.938 107 K CA -1.961 54.300 56.287 -0.043 0.000 0.819 107 K CB 2.236 34.719 32.500 -0.029 0.000 1.333 107 K HN -0.160 nan 8.250 nan 0.000 0.434 108 P HA -0.004 nan 4.420 nan 0.000 0.269 108 P C -0.662 176.613 177.300 -0.042 0.000 1.217 108 P CA -0.414 62.659 63.100 -0.045 0.000 0.783 108 P CB 0.820 32.483 31.700 -0.063 0.000 0.898 109 V N 0.609 120.505 119.914 -0.031 0.000 2.732 109 V HA 0.650 4.769 4.120 -0.000 0.000 0.310 109 V C -0.360 175.662 176.094 -0.120 0.000 1.053 109 V CA -0.881 61.417 62.300 -0.004 0.000 0.957 109 V CB 1.479 33.368 31.823 0.110 0.000 1.018 109 V HN 0.800 nan 8.190 nan 0.000 0.452 110 A N 5.268 128.050 122.820 -0.063 0.000 2.309 110 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 110 A C -0.677 176.951 177.584 0.072 0.000 1.165 110 A CA -0.369 51.595 52.037 -0.122 0.000 0.821 110 A CB 0.178 19.154 19.000 -0.041 0.000 1.102 110 A HN 0.651 nan 8.150 nan 0.000 0.500 111 F N 1.421 121.410 119.950 0.064 0.000 2.382 111 F HA 0.574 5.100 4.527 -0.000 0.000 0.331 111 F C 1.286 177.139 175.800 0.088 0.000 1.121 111 F CA -0.226 57.829 58.000 0.092 0.000 1.183 111 F CB 1.217 40.288 39.000 0.119 0.000 1.207 111 F HN 0.771 nan 8.300 nan 0.000 0.555 112 S N -0.484 115.392 115.700 0.295 0.000 3.341 112 S HA 0.363 4.833 4.470 -0.000 0.000 0.326 112 S C 0.003 174.601 174.600 -0.003 0.000 1.178 112 S CA -0.606 57.678 58.200 0.141 0.000 1.002 112 S CB 1.007 64.306 63.200 0.165 0.000 1.385 112 S HN 0.336 nan 8.310 nan 0.000 0.710 113 D N -0.085 120.182 120.400 -0.222 0.000 2.347 113 D HA 0.208 4.847 4.640 -0.000 0.000 0.213 113 D C 0.507 176.401 176.300 -0.677 0.000 0.985 113 D CA 0.946 54.638 54.000 -0.514 0.000 0.879 113 D CB -0.160 40.184 40.800 -0.761 0.000 0.919 113 D HN 0.548 nan 8.370 nan 0.000 0.526 114 Y N -0.574 119.713 120.300 -0.022 0.000 2.430 114 Y HA 0.371 4.921 4.550 -0.000 0.000 0.248 114 Y C 0.724 176.613 175.900 -0.019 0.000 1.108 114 Y CA -0.248 57.825 58.100 -0.045 0.000 1.264 114 Y CB 1.060 39.505 38.460 -0.024 0.000 1.172 114 Y HN -0.211 nan 8.280 nan 0.000 0.520 115 I N 0.723 121.381 120.570 0.146 0.000 2.439 115 I HA 0.349 4.518 4.170 -0.000 0.000 0.283 115 I C -1.254 174.931 176.117 0.113 0.000 1.023 115 I CA -0.474 60.920 61.300 0.156 0.000 1.100 115 I CB 1.354 39.502 38.000 0.248 0.000 1.238 115 I HN 0.061 nan 8.210 nan 0.000 0.445 116 H N 7.250 126.230 119.070 -0.150 0.000 3.086 116 H HA 0.387 4.943 4.556 -0.000 0.000 0.353 116 H C -2.878 172.349 175.328 -0.169 0.000 1.134 116 H CA -1.053 54.784 56.048 -0.352 0.000 1.248 116 H CB 2.987 32.642 29.762 -0.177 0.000 1.878 116 H HN 0.217 nan 8.280 nan 0.000 0.527 117 P HA 0.061 nan 4.420 nan 0.000 0.271 117 P C -0.400 176.884 177.300 -0.027 0.000 1.218 117 P CA -0.159 62.793 63.100 -0.246 0.000 0.780 117 P CB 1.669 33.145 31.700 -0.374 0.000 0.901 118 V N 3.216 123.079 119.914 -0.086 0.000 3.134 118 V HA 0.247 4.367 4.120 -0.000 0.000 0.313 118 V C -0.079 175.802 176.094 -0.355 0.000 1.069 118 V CA -0.495 61.498 62.300 -0.513 0.000 1.048 118 V CB 1.637 32.908 31.823 -0.921 0.000 1.119 118 V HN 0.725 nan 8.190 nan 0.000 0.461 119 C N 4.546 123.567 119.300 -0.465 0.000 2.370 119 C HA 0.548 5.007 4.460 -0.000 0.000 0.354 119 C C -0.031 174.836 174.990 -0.206 0.000 1.218 119 C CA -0.933 57.839 59.018 -0.410 0.000 2.154 119 C CB 0.103 27.318 27.740 -0.874 0.000 2.391 119 C HN 0.780 nan 8.230 nan 0.000 0.540 120 L N 6.529 127.732 121.223 -0.033 0.000 2.325 120 L HA 0.420 4.760 4.340 -0.000 0.000 0.279 120 L C -1.749 175.322 176.870 0.334 0.000 1.054 120 L CA -1.399 53.521 54.840 0.133 0.000 0.804 120 L CB 1.366 43.491 42.059 0.110 0.000 1.200 120 L HN 0.528 nan 8.230 nan 0.000 0.436 121 P HA 0.051 nan 4.420 nan 0.000 0.269 121 P C -1.500 175.994 177.300 0.323 0.000 1.209 121 P CA -0.214 63.078 63.100 0.320 0.000 0.776 121 P CB 0.815 32.617 31.700 0.171 0.000 0.876 122 D N 0.375 120.853 120.400 0.131 0.000 2.392 122 D HA 0.305 4.944 4.640 -0.000 0.000 0.246 122 D C 1.342 177.610 176.300 -0.053 0.000 1.013 122 D CA -0.986 53.124 54.000 0.184 0.000 0.993 122 D CB 1.097 41.976 40.800 0.133 0.000 1.219 122 D HN 0.097 nan 8.370 nan 0.000 0.538 123 R N -0.143 120.424 120.500 0.110 0.000 2.133 123 R HA -0.259 4.080 4.340 -0.000 0.000 0.245 123 R C 1.863 178.036 176.300 -0.212 0.000 1.137 123 R CA 2.177 58.253 56.100 -0.041 0.000 0.947 123 R CB -0.339 30.034 30.300 0.122 0.000 0.865 123 R HN 0.714 nan 8.270 nan 0.000 0.437 124 E N -0.340 119.783 120.200 -0.128 0.000 2.031 124 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 124 E C 1.750 178.244 176.600 -0.177 0.000 0.994 124 E CA 1.893 58.212 56.400 -0.134 0.000 0.800 124 E CB 0.080 29.718 29.700 -0.103 0.000 0.752 124 E HN 0.276 nan 8.360 nan 0.000 0.447 125 T N 0.742 115.149 114.554 -0.245 0.000 2.720 125 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 125 T C 1.827 176.310 174.700 -0.361 0.000 1.037 125 T CA 1.296 63.185 62.100 -0.351 0.000 1.144 125 T CB -0.335 68.116 68.868 -0.694 0.000 0.864 125 T HN 0.335 nan 8.240 nan 0.000 0.444 126 A N 1.566 124.094 122.820 -0.486 0.000 1.858 126 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 126 A C 2.675 180.038 177.584 -0.369 0.000 1.190 126 A CA 1.860 53.555 52.037 -0.570 0.000 0.617 126 A CB -1.220 16.978 19.000 -1.335 0.000 0.827 126 A HN 0.507 nan 8.150 nan 0.000 0.443 127 A N -1.193 121.432 122.820 -0.326 0.000 1.930 127 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 127 A C 2.474 180.002 177.584 -0.094 0.000 1.175 127 A CA 2.150 54.089 52.037 -0.164 0.000 0.627 127 A CB -0.796 18.131 19.000 -0.121 0.000 0.815 127 A HN 0.527 nan 8.150 nan 0.000 0.443 128 S N -0.922 114.727 115.700 -0.085 0.000 2.377 128 S HA 0.049 4.519 4.470 -0.000 0.000 0.223 128 S C 1.754 176.370 174.600 0.026 0.000 1.030 128 S CA 1.201 59.407 58.200 0.009 0.000 0.970 128 S CB -0.278 62.977 63.200 0.092 0.000 0.830 128 S HN 0.485 nan 8.310 nan 0.000 0.473 129 L N 0.498 121.677 121.223 -0.074 0.000 2.408 129 L HA 0.345 4.684 4.340 -0.000 0.000 0.215 129 L C 0.565 177.442 176.870 0.012 0.000 1.081 129 L CA 0.178 54.978 54.840 -0.067 0.000 0.840 129 L CB -0.085 41.842 42.059 -0.221 0.000 1.002 129 L HN 0.173 nan 8.230 nan 0.000 0.468 130 L N 2.559 123.708 121.223 -0.123 0.000 2.376 130 L HA 0.097 4.437 4.340 -0.000 0.000 0.250 130 L C -0.417 176.352 176.870 -0.167 0.000 1.335 130 L CA 0.072 54.777 54.840 -0.224 0.000 1.214 130 L CB -0.328 41.532 42.059 -0.332 0.000 1.395 130 L HN 0.261 nan 8.230 nan 0.000 0.424 131 Q N 1.117 120.840 119.800 -0.128 0.000 2.397 131 Q HA 0.517 4.856 4.340 -0.000 0.000 0.275 131 Q C -0.228 175.555 176.000 -0.362 0.000 1.090 131 Q CA -0.664 54.977 55.803 -0.269 0.000 0.809 131 Q CB 2.258 30.762 28.738 -0.391 0.000 1.362 131 Q HN 0.407 nan 8.270 nan 0.000 0.431 132 A N 0.307 122.944 122.820 -0.306 0.000 2.555 132 A HA 0.422 4.742 4.320 -0.000 0.000 0.233 132 A C 1.249 178.638 177.584 -0.326 0.000 1.060 132 A CA 1.386 53.267 52.037 -0.259 0.000 0.759 132 A CB -0.445 18.436 19.000 -0.198 0.000 0.995 132 A HN 1.122 nan 8.150 nan 0.000 0.506 133 G N 0.085 108.765 108.800 -0.201 0.000 2.383 133 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.229 133 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.229 133 G C 0.199 175.098 174.900 -0.002 0.000 1.089 133 G CA 0.431 45.451 45.100 -0.134 0.000 0.640 133 G HN 0.850 nan 8.290 nan 0.000 0.510 134 Y N 2.509 122.764 120.300 -0.075 0.000 2.379 134 Y HA 0.522 5.072 4.550 -0.000 0.000 0.337 134 Y C 1.129 176.993 175.900 -0.059 0.000 1.238 134 Y CA -0.439 57.614 58.100 -0.078 0.000 1.405 134 Y CB 0.682 39.078 38.460 -0.107 0.000 1.310 134 Y HN 0.575 nan 8.280 nan 0.000 0.569 135 K N 0.719 121.188 120.400 0.115 0.000 2.318 135 K HA 0.860 5.180 4.320 -0.000 0.000 0.249 135 K C -0.221 176.372 176.600 -0.011 0.000 0.942 135 K CA -0.986 55.330 56.287 0.048 0.000 0.808 135 K CB 2.305 34.803 32.500 -0.002 0.000 1.189 135 K HN 0.690 nan 8.250 nan 0.000 0.428 136 G N 1.106 109.843 108.800 -0.104 0.000 2.971 136 G HA2 0.520 4.480 3.960 -0.000 0.000 0.235 136 G HA3 0.520 4.480 3.960 -0.000 0.000 0.235 136 G C -1.309 173.252 174.900 -0.565 0.000 1.351 136 G CA -1.008 43.817 45.100 -0.459 0.000 1.039 136 G HN 0.609 nan 8.290 nan 0.000 0.563 137 R N -0.994 119.110 120.500 -0.660 0.000 2.575 137 R HA 0.582 4.921 4.340 -0.000 0.000 0.293 137 R C -1.771 174.305 176.300 -0.372 0.000 0.983 137 R CA -0.424 55.463 56.100 -0.354 0.000 0.887 137 R CB 2.193 32.456 30.300 -0.062 0.000 1.184 137 R HN 0.327 nan 8.270 nan 0.000 0.445 138 V N 3.254 123.047 119.914 -0.202 0.000 2.495 138 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 138 V C -0.160 175.915 176.094 -0.033 0.000 1.031 138 V CA -0.609 61.668 62.300 -0.038 0.000 0.871 138 V CB 1.801 33.693 31.823 0.115 0.000 0.988 138 V HN 0.992 nan 8.190 nan 0.000 0.432 139 T N 0.598 115.133 114.554 -0.031 0.000 2.906 139 T HA 0.982 5.332 4.350 -0.000 0.000 0.295 139 T C -0.125 174.476 174.700 -0.165 0.000 1.075 139 T CA -0.366 61.655 62.100 -0.132 0.000 1.005 139 T CB 2.206 70.958 68.868 -0.194 0.000 1.136 139 T HN 1.493 nan 8.240 nan 0.000 0.498 140 G N -0.488 108.110 108.800 -0.336 0.000 2.321 140 G HA2 0.353 4.312 3.960 -0.000 0.000 0.298 140 G HA3 0.353 4.312 3.960 -0.000 0.000 0.298 140 G C -1.337 173.350 174.900 -0.355 0.000 1.385 140 G CA -0.886 44.016 45.100 -0.330 0.000 0.856 140 G HN 0.688 nan 8.290 nan 0.000 0.584 141 W N 1.208 122.529 121.300 0.035 0.000 3.067 141 W HA 0.407 5.068 4.660 0.000 0.000 0.417 141 W C 1.078 177.617 176.519 0.035 0.000 1.029 141 W CA -0.193 57.166 57.345 0.023 0.000 1.992 141 W CB 0.829 30.303 29.460 0.023 0.000 1.122 141 W HN 0.832 nan 8.180 nan 0.000 0.681 142 G N 1.434 110.353 108.800 0.199 0.000 2.653 142 G HA2 0.004 3.963 3.960 -0.000 0.000 0.265 142 G HA3 0.004 3.963 3.960 -0.000 0.000 0.265 142 G C 0.384 175.354 174.900 0.117 0.000 1.237 142 G CA -0.485 44.706 45.100 0.152 0.000 0.946 142 G HN -0.072 nan 8.290 nan 0.000 0.522 143 N N -0.575 118.184 118.700 0.099 0.000 2.441 143 N HA 0.014 4.754 4.740 -0.000 0.000 0.251 143 N C 1.300 176.850 175.510 0.067 0.000 1.242 143 N CA -0.120 52.978 53.050 0.079 0.000 0.898 143 N CB 1.313 39.843 38.487 0.073 0.000 1.100 143 N HN 0.307 nan 8.380 nan 0.000 0.443 144 L N -0.011 121.246 121.223 0.058 0.000 2.599 144 L HA 0.080 4.420 4.340 -0.000 0.000 0.230 144 L C 1.078 177.976 176.870 0.047 0.000 1.141 144 L CA 0.412 55.282 54.840 0.049 0.000 0.877 144 L CB -0.623 41.461 42.059 0.042 0.000 1.009 144 L HN 0.624 nan 8.230 nan 0.000 0.447 145 K N 0.651 121.080 120.400 0.049 0.000 2.658 145 K HA 0.487 4.806 4.320 -0.000 0.000 0.293 145 K C -0.784 175.846 176.600 0.049 0.000 1.026 145 K CA -0.595 55.719 56.287 0.046 0.000 0.871 145 K CB 1.022 33.545 32.500 0.038 0.000 1.524 145 K HN 0.170 nan 8.250 nan 0.000 0.400 156 Q N 1.399 121.229 119.800 0.051 0.000 2.356 156 Q HA 0.500 4.840 4.340 -0.000 0.000 0.270 156 Q C -2.707 173.334 176.000 0.068 0.000 1.058 156 Q CA -1.876 53.968 55.803 0.067 0.000 0.802 156 Q CB 3.121 31.899 28.738 0.068 0.000 1.303 156 Q HN 0.208 nan 8.270 nan 0.000 0.444 157 P HA 0.020 nan 4.420 nan 0.000 0.278 157 P C 0.036 177.392 177.300 0.095 0.000 1.238 157 P CA -0.211 62.936 63.100 0.077 0.000 0.794 157 P CB 1.384 33.127 31.700 0.072 0.000 0.955 158 S N 0.911 116.646 115.700 0.060 0.000 2.528 158 S HA 0.152 4.622 4.470 -0.000 0.000 0.219 158 S C 0.720 175.348 174.600 0.048 0.000 0.985 158 S CA 0.066 58.295 58.200 0.048 0.000 0.914 158 S CB -0.106 63.110 63.200 0.027 0.000 0.776 158 S HN 0.350 nan 8.310 nan 0.000 0.526 159 V N 0.730 120.668 119.914 0.041 0.000 3.188 159 V HA 0.465 4.585 4.120 -0.000 0.000 0.305 159 V C -1.024 175.030 176.094 -0.066 0.000 1.232 159 V CA -1.338 60.923 62.300 -0.064 0.000 1.043 159 V CB 2.101 33.769 31.823 -0.259 0.000 1.068 159 V HN 0.413 nan 8.190 nan 0.000 0.439 160 L N 4.093 125.188 121.223 -0.214 0.000 2.615 160 L HA 0.143 4.482 4.340 -0.000 0.000 0.284 160 L C 0.176 176.845 176.870 -0.336 0.000 1.237 160 L CA 1.105 55.612 54.840 -0.554 0.000 0.905 160 L CB 0.217 41.960 42.059 -0.526 0.000 1.149 160 L HN 0.640 nan 8.230 nan 0.000 0.499 161 Q N 3.633 123.233 119.800 -0.334 0.000 2.215 161 Q HA 0.696 5.036 4.340 -0.000 0.000 0.256 161 Q C -1.145 174.758 176.000 -0.163 0.000 0.972 161 Q CA -0.684 55.016 55.803 -0.173 0.000 0.889 161 Q CB 2.254 30.930 28.738 -0.103 0.000 1.281 161 Q HN 0.513 nan 8.270 nan 0.000 0.456 162 V N 0.524 120.383 119.914 -0.092 0.000 2.851 162 V HA 0.606 4.726 4.120 -0.000 0.000 0.307 162 V C -1.028 175.049 176.094 -0.029 0.000 1.129 162 V CA -0.794 61.461 62.300 -0.075 0.000 0.932 162 V CB 2.375 34.151 31.823 -0.078 0.000 1.024 162 V HN 0.502 nan 8.190 nan 0.000 0.426 163 V N 3.818 123.720 119.914 -0.020 0.000 2.851 163 V HA 0.624 4.744 4.120 -0.000 0.000 0.307 163 V C -1.394 174.694 176.094 -0.009 0.000 1.129 163 V CA -0.495 61.814 62.300 0.014 0.000 0.932 163 V CB 2.609 34.459 31.823 0.045 0.000 1.024 163 V HN 0.930 nan 8.190 nan 0.000 0.426 164 N N 6.122 124.833 118.700 0.017 0.000 2.426 164 N HA 0.658 5.397 4.740 -0.000 0.000 0.275 164 N C -1.108 174.376 175.510 -0.045 0.000 1.019 164 N CA -0.133 52.903 53.050 -0.023 0.000 0.941 164 N CB 1.730 40.231 38.487 0.023 0.000 1.123 164 N HN 0.608 nan 8.380 nan 0.000 0.486 165 L N 3.064 124.208 121.223 -0.131 0.000 2.381 165 L HA 0.580 4.920 4.340 -0.000 0.000 0.268 165 L C -2.309 174.463 176.870 -0.164 0.000 0.997 165 L CA -1.947 52.761 54.840 -0.221 0.000 0.818 165 L CB 2.875 44.891 42.059 -0.071 0.000 1.310 165 L HN 0.246 nan 8.230 nan 0.000 0.416 166 P HA 0.272 nan 4.420 nan 0.000 0.284 166 P C -0.529 176.718 177.300 -0.088 0.000 1.253 166 P CA -0.318 62.696 63.100 -0.145 0.000 0.800 166 P CB 1.332 32.923 31.700 -0.181 0.000 0.961 167 I N 1.989 122.536 120.570 -0.038 0.000 2.634 167 I HA 0.112 4.282 4.170 -0.000 0.000 0.284 167 I C 0.593 176.611 176.117 -0.166 0.000 1.124 167 I CA -0.293 60.954 61.300 -0.089 0.000 1.417 167 I CB 0.662 38.579 38.000 -0.138 0.000 1.396 167 I HN 0.062 nan 8.210 nan 0.000 0.571 168 V N 5.149 124.932 119.914 -0.218 0.000 2.667 168 V HA 0.199 4.319 4.120 -0.000 0.000 0.308 168 V C 0.070 176.034 176.094 -0.217 0.000 1.048 168 V CA -0.949 61.170 62.300 -0.301 0.000 0.928 168 V CB 1.750 33.217 31.823 -0.594 0.000 1.004 168 V HN 0.724 nan 8.190 nan 0.000 0.444 169 E N 4.433 124.523 120.200 -0.184 0.000 2.414 169 E HA 0.113 4.463 4.350 -0.000 0.000 0.263 169 E C 0.611 177.165 176.600 -0.077 0.000 1.000 169 E CA -0.448 55.883 56.400 -0.115 0.000 0.914 169 E CB 0.763 30.407 29.700 -0.092 0.000 0.948 169 E HN 0.405 nan 8.360 nan 0.000 0.444 170 R N 2.432 122.914 120.500 -0.030 0.000 2.159 170 R HA -0.189 4.151 4.340 -0.000 0.000 0.249 170 R C -0.656 175.666 176.300 0.037 0.000 1.136 170 R CA 2.153 58.266 56.100 0.022 0.000 0.951 170 R CB -2.037 28.284 30.300 0.036 0.000 0.876 170 R HN 0.503 nan 8.270 nan 0.000 0.440 171 P HA -0.124 nan 4.420 nan 0.000 0.213 171 P C 1.689 179.021 177.300 0.054 0.000 1.170 171 P CA 1.202 64.324 63.100 0.038 0.000 0.902 171 P CB -0.140 31.572 31.700 0.020 0.000 0.789 172 V N -0.728 119.199 119.914 0.023 0.000 2.392 172 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 172 V C 2.528 178.688 176.094 0.110 0.000 1.059 172 V CA 2.026 64.355 62.300 0.048 0.000 1.051 172 V CB -1.598 30.199 31.823 -0.043 0.000 0.658 172 V HN 0.232 nan 8.190 nan 0.000 0.455 173 c N -0.535 118.097 118.600 0.053 0.000 2.462 173 c HA -0.118 4.451 4.570 -0.000 0.000 0.278 173 c C 2.777 177.062 174.090 0.325 0.000 1.253 173 c CA 0.880 57.309 56.329 0.166 0.000 1.713 173 c CB -0.829 41.720 42.510 0.065 0.000 2.049 173 c HN 0.480 nan 8.230 nan 0.000 0.477 174 K N 1.198 121.733 120.400 0.225 0.000 2.034 174 K HA -0.139 4.180 4.320 -0.000 0.000 0.214 174 K C 1.066 177.770 176.600 0.174 0.000 1.051 174 K CA 1.581 57.985 56.287 0.194 0.000 0.931 174 K CB -0.345 32.230 32.500 0.126 0.000 0.715 174 K HN 0.462 nan 8.250 nan 0.000 0.446 175 D N -0.848 119.644 120.400 0.154 0.000 2.413 175 D HA 0.023 4.663 4.640 -0.000 0.000 0.237 175 D C 0.489 176.886 176.300 0.161 0.000 1.171 175 D CA 0.389 54.468 54.000 0.132 0.000 0.839 175 D CB 0.383 41.244 40.800 0.101 0.000 0.950 175 D HN 0.272 nan 8.370 nan 0.000 0.499 176 S N -1.665 114.169 115.700 0.225 0.000 2.526 176 S HA 0.082 4.552 4.470 -0.000 0.000 0.220 176 S C 0.825 175.554 174.600 0.216 0.000 1.017 176 S CA -0.271 58.072 58.200 0.238 0.000 0.930 176 S CB 1.099 64.519 63.200 0.367 0.000 0.856 176 S HN 0.099 nan 8.310 nan 0.000 0.497 177 T N 1.335 116.014 114.554 0.208 0.000 2.883 177 T HA 0.470 4.820 4.350 -0.000 0.000 0.301 177 T C 0.151 174.901 174.700 0.084 0.000 1.158 177 T CA -0.856 61.335 62.100 0.153 0.000 1.007 177 T CB 1.789 70.771 68.868 0.190 0.000 1.186 177 T HN 0.315 nan 8.240 nan 0.000 0.499 178 R N 2.409 122.929 120.500 0.034 0.000 2.317 178 R HA 0.366 4.706 4.340 -0.000 0.000 0.208 178 R C 0.528 176.804 176.300 -0.041 0.000 0.914 178 R CA -0.146 55.955 56.100 0.003 0.000 1.060 178 R CB -0.214 30.082 30.300 -0.006 0.000 1.015 178 R HN 0.504 nan 8.270 nan 0.000 0.498 179 I N 2.102 122.625 120.570 -0.078 0.000 2.581 179 I HA 0.113 4.283 4.170 -0.000 0.000 0.288 179 I C 0.528 176.586 176.117 -0.098 0.000 1.047 179 I CA -0.760 60.441 61.300 -0.165 0.000 1.374 179 I CB 0.965 38.736 38.000 -0.382 0.000 1.423 179 I HN 0.097 nan 8.210 nan 0.000 0.549 180 R N 5.701 126.136 120.500 -0.107 0.000 2.351 180 R HA 0.187 4.527 4.340 -0.000 0.000 0.321 180 R C -0.423 175.869 176.300 -0.014 0.000 1.182 180 R CA -0.605 55.464 56.100 -0.050 0.000 1.011 180 R CB -0.076 30.186 30.300 -0.062 0.000 1.048 180 R HN 0.380 nan 8.270 nan 0.000 0.490 181 I N 3.095 123.697 120.570 0.053 0.000 2.813 181 I HA 0.010 4.179 4.170 -0.000 0.000 0.287 181 I C 0.918 177.102 176.117 0.112 0.000 1.196 181 I CA 0.607 61.988 61.300 0.135 0.000 1.421 181 I CB 1.006 39.141 38.000 0.225 0.000 1.365 181 I HN 0.579 nan 8.210 nan 0.000 0.591 182 T N 4.070 118.707 114.554 0.138 0.000 2.910 182 T HA 0.283 4.633 4.350 -0.000 0.000 0.287 182 T C 0.671 175.445 174.700 0.124 0.000 1.050 182 T CA -0.499 61.660 62.100 0.097 0.000 1.011 182 T CB 1.566 70.472 68.868 0.064 0.000 1.195 182 T HN 0.454 nan 8.240 nan 0.000 0.540 183 D N 0.787 121.235 120.400 0.081 0.000 2.347 183 D HA -0.023 4.616 4.640 -0.000 0.000 0.215 183 D C 0.808 177.155 176.300 0.079 0.000 0.976 183 D CA 0.490 54.535 54.000 0.076 0.000 0.884 183 D CB 0.053 40.865 40.800 0.020 0.000 0.915 183 D HN 0.277 nan 8.370 nan 0.000 0.526 184 N N 0.872 119.624 118.700 0.087 0.000 2.413 184 N HA 0.048 4.788 4.740 -0.000 0.000 0.207 184 N C 0.229 175.882 175.510 0.237 0.000 1.206 184 N CA 0.234 53.354 53.050 0.116 0.000 0.832 184 N CB 0.072 38.590 38.487 0.052 0.000 1.037 184 N HN 0.429 nan 8.380 nan 0.000 0.467 185 M N -1.618 118.156 119.600 0.291 0.000 2.490 185 M HA 0.448 4.928 4.480 -0.000 0.000 0.286 185 M C -1.603 174.889 176.300 0.319 0.000 1.185 185 M CA -1.096 54.372 55.300 0.280 0.000 0.912 185 M CB 1.666 34.415 32.600 0.250 0.000 1.744 185 M HN -0.139 nan 8.290 nan 0.000 0.494 186 F N 0.603 120.613 119.950 0.099 0.000 2.654 186 F HA 0.992 5.519 4.527 -0.000 0.000 0.334 186 F C -0.749 174.925 175.800 -0.211 0.000 1.078 186 F CA -1.051 56.922 58.000 -0.045 0.000 0.986 186 F CB 1.118 40.037 39.000 -0.135 0.000 1.362 186 F HN 1.048 nan 8.300 nan 0.000 0.498 187 c N 1.356 119.830 118.600 -0.210 0.000 2.707 187 c HA 1.016 5.585 4.570 -0.000 0.000 0.313 187 c C -0.475 173.482 174.090 -0.221 0.000 1.209 187 c CA -0.042 55.957 56.329 -0.550 0.000 1.635 187 c CB 0.661 42.513 42.510 -1.096 0.000 2.206 187 c HN 1.415 nan 8.230 nan 0.000 0.485 188 A N 1.691 124.442 122.820 -0.116 0.000 2.527 188 A HA 1.071 5.390 4.320 -0.000 0.000 0.293 188 A C -0.032 177.592 177.584 0.068 0.000 1.117 188 A CA 0.154 52.180 52.037 -0.017 0.000 0.723 188 A CB 1.274 20.324 19.000 0.083 0.000 1.313 188 A HN 3.080 nan 8.150 nan 0.000 0.411 189 G N -1.197 107.603 108.800 0.001 0.000 2.334 189 G HA2 0.406 4.366 3.960 -0.000 0.000 0.566 189 G HA3 0.406 4.366 3.960 -0.000 0.000 0.566 189 G C -1.316 173.627 174.900 0.073 0.000 1.413 189 G CA -0.926 44.223 45.100 0.082 0.000 0.993 189 G HN 0.961 nan 8.290 nan 0.000 0.642 190 Y N 0.988 121.436 120.300 0.248 0.000 2.300 190 Y HA 0.553 5.102 4.550 -0.000 0.000 0.328 190 Y C 1.483 177.587 175.900 0.340 0.000 1.270 190 Y CA -0.162 58.065 58.100 0.211 0.000 1.352 190 Y CB 0.875 39.409 38.460 0.124 0.000 1.286 190 Y HN 0.397 nan 8.280 nan 0.000 0.536 191 K N 2.103 122.768 120.400 0.442 0.000 2.087 191 K HA 0.225 4.545 4.320 -0.000 0.000 0.255 191 K C -1.947 174.773 176.600 0.200 0.000 0.988 191 K CA -1.608 54.894 56.287 0.359 0.000 0.915 191 K CB 0.609 33.271 32.500 0.269 0.000 1.043 191 K HN 0.293 nan 8.250 nan 0.000 0.457 192 P HA -0.200 nan 4.420 nan 0.000 0.216 192 P C 0.623 177.958 177.300 0.059 0.000 1.150 192 P CA 1.417 64.557 63.100 0.067 0.000 0.843 192 P CB 0.223 31.950 31.700 0.045 0.000 0.787 193 D N -1.037 119.405 120.400 0.070 0.000 2.317 193 D HA -0.090 4.550 4.640 -0.000 0.000 0.211 193 D C 1.568 177.891 176.300 0.039 0.000 0.966 193 D CA 0.613 54.643 54.000 0.049 0.000 0.876 193 D CB -0.284 40.547 40.800 0.051 0.000 0.927 193 D HN 0.208 nan 8.370 nan 0.000 0.519 194 E N -0.365 119.870 120.200 0.058 0.000 2.418 194 E HA 0.058 4.407 4.350 -0.000 0.000 0.197 194 E C 1.060 177.617 176.600 -0.072 0.000 1.026 194 E CA 0.469 56.882 56.400 0.023 0.000 0.862 194 E CB -0.013 29.750 29.700 0.104 0.000 0.799 194 E HN 0.296 nan 8.360 nan 0.000 0.518 195 G N 2.149 110.914 108.800 -0.058 0.000 2.314 195 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.292 195 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.292 195 G C -0.197 174.594 174.900 -0.181 0.000 1.059 195 G CA 0.843 45.890 45.100 -0.089 0.000 0.982 195 G HN 0.145 nan 8.290 nan 0.000 0.505 196 K N -1.084 119.161 120.400 -0.258 0.000 2.562 196 K HA 0.478 4.798 4.320 -0.000 0.000 0.267 196 K C 0.127 176.635 176.600 -0.153 0.000 0.938 196 K CA -0.979 55.071 56.287 -0.394 0.000 0.840 196 K CB 1.859 33.736 32.500 -1.038 0.000 1.390 196 K HN 0.280 nan 8.250 nan 0.000 0.428 197 R N 0.123 120.632 120.500 0.014 0.000 2.923 197 R HA 0.831 5.171 4.340 -0.000 0.000 0.252 197 R C -0.518 175.934 176.300 0.253 0.000 1.130 197 R CA -1.317 54.881 56.100 0.163 0.000 1.043 197 R CB 1.962 32.312 30.300 0.083 0.000 1.205 197 R HN 0.772 nan 8.270 nan 0.000 0.495 198 G N 0.775 109.701 108.800 0.210 0.000 2.301 198 G HA2 0.301 4.261 3.960 -0.000 0.000 0.290 198 G HA3 0.301 4.261 3.960 -0.000 0.000 0.290 198 G C -2.047 172.941 174.900 0.146 0.000 1.669 198 G CA -0.599 44.606 45.100 0.175 0.000 0.945 198 G HN 0.578 nan 8.290 nan 0.000 0.710 199 D N -0.686 119.785 120.400 0.118 0.000 2.808 199 D HA 0.707 5.347 4.640 -0.000 0.000 0.294 199 D C 0.056 176.418 176.300 0.104 0.000 1.278 199 D CA 0.614 54.685 54.000 0.119 0.000 0.756 199 D CB 1.265 42.121 40.800 0.093 0.000 1.271 199 D HN 1.214 nan 8.370 nan 0.000 0.425 200 A N -0.083 122.796 122.820 0.099 0.000 2.252 200 A HA 0.797 5.116 4.320 -0.000 0.000 0.305 200 A C -0.243 177.379 177.584 0.063 0.000 1.097 200 A CA -0.206 51.880 52.037 0.080 0.000 0.849 200 A CB 0.950 19.989 19.000 0.066 0.000 1.142 200 A HN 0.683 nan 8.150 nan 0.000 0.499 201 c N -0.780 117.863 118.600 0.072 0.000 3.332 201 c HA 0.573 5.142 4.570 -0.000 0.000 0.329 201 c C -0.280 173.868 174.090 0.097 0.000 1.434 201 c CA -0.465 55.911 56.329 0.079 0.000 1.314 201 c CB 1.208 43.763 42.510 0.075 0.000 1.664 201 c HN 1.122 nan 8.230 nan 0.000 0.457 202 E N 0.681 120.944 120.200 0.106 0.000 3.250 202 E HA 0.295 4.644 4.350 -0.000 0.000 0.244 202 E C 1.008 177.683 176.600 0.125 0.000 0.931 202 E CA 2.257 58.731 56.400 0.124 0.000 0.954 202 E CB -0.520 29.250 29.700 0.116 0.000 0.894 202 E HN 1.554 nan 8.360 nan 0.000 0.560 203 G N 4.268 113.151 108.800 0.138 0.000 2.253 203 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.209 203 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.209 203 G C 0.731 175.728 174.900 0.162 0.000 0.997 203 G CA 0.187 45.375 45.100 0.146 0.000 0.640 203 G HN 0.587 nan 8.290 nan 0.000 0.496 204 D N 1.342 121.825 120.400 0.139 0.000 2.333 204 D HA 0.138 4.778 4.640 -0.000 0.000 0.208 204 D C 1.560 177.938 176.300 0.131 0.000 0.984 204 D CA 0.960 55.037 54.000 0.129 0.000 0.873 204 D CB 0.056 40.916 40.800 0.100 0.000 0.935 204 D HN 0.559 nan 8.370 nan 0.000 0.521 205 S N -0.143 115.636 115.700 0.132 0.000 2.593 205 S HA 0.291 4.761 4.470 -0.000 0.000 0.300 205 S C 1.532 176.189 174.600 0.095 0.000 1.267 205 S CA 0.279 58.563 58.200 0.140 0.000 1.065 205 S CB 1.068 64.403 63.200 0.224 0.000 0.807 205 S HN 0.418 nan 8.310 nan 0.000 0.499 206 G N 2.093 110.955 108.800 0.104 0.000 2.234 206 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.235 206 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.235 206 G C 0.473 175.462 174.900 0.148 0.000 0.997 206 G CA -0.082 45.073 45.100 0.092 0.000 0.623 206 G HN 1.300 nan 8.290 nan 0.000 0.514 207 G N 0.997 109.895 108.800 0.163 0.000 2.651 207 G HA2 0.570 4.529 3.960 -0.000 0.000 0.260 207 G HA3 0.570 4.529 3.960 -0.000 0.000 0.260 207 G C -1.937 173.096 174.900 0.221 0.000 1.216 207 G CA -0.057 45.152 45.100 0.181 0.000 0.913 207 G HN 0.417 nan 8.290 nan 0.000 0.535 208 P HA 0.379 nan 4.420 nan 0.000 0.285 208 P C -1.567 175.901 177.300 0.280 0.000 1.269 208 P CA -0.676 62.573 63.100 0.249 0.000 0.844 208 P CB 1.813 33.635 31.700 0.203 0.000 1.094 209 F N 3.297 123.335 119.950 0.146 0.000 2.382 209 F HA 0.391 4.918 4.527 -0.000 0.000 0.361 209 F C -0.594 175.258 175.800 0.087 0.000 1.109 209 F CA -0.691 57.353 58.000 0.074 0.000 1.031 209 F CB 0.708 39.678 39.000 -0.050 0.000 1.234 209 F HN 0.153 nan 8.300 nan 0.000 0.445 210 V N 4.005 123.919 119.914 -0.001 0.000 2.994 210 V HA 0.720 4.839 4.120 -0.000 0.000 0.318 210 V C -0.643 175.544 176.094 0.156 0.000 1.085 210 V CA -0.904 61.482 62.300 0.144 0.000 0.998 210 V CB 2.121 34.053 31.823 0.182 0.000 1.063 210 V HN 0.798 nan 8.190 nan 0.000 0.447 211 M N 2.108 121.856 119.600 0.247 0.000 2.378 211 M HA 0.477 4.957 4.480 -0.000 0.000 0.289 211 M C -0.992 175.254 176.300 -0.089 0.000 1.136 211 M CA -0.486 54.856 55.300 0.070 0.000 0.917 211 M CB 2.694 35.293 32.600 -0.002 0.000 1.669 211 M HN 0.840 nan 8.290 nan 0.000 0.461 212 K N 1.695 121.760 120.400 -0.558 0.000 2.248 212 K HA 0.357 4.677 4.320 -0.000 0.000 0.281 212 K C -0.254 176.024 176.600 -0.536 0.000 1.054 212 K CA -0.116 55.608 56.287 -0.938 0.000 0.903 212 K CB 1.273 32.793 32.500 -1.634 0.000 1.077 212 K HN 0.661 nan 8.250 nan 0.000 0.474 213 S N 5.381 120.870 115.700 -0.352 0.000 2.516 213 S HA 0.143 4.613 4.470 -0.000 0.000 0.282 213 S C -1.327 173.011 174.600 -0.435 0.000 1.286 213 S CA -1.347 56.636 58.200 -0.362 0.000 1.066 213 S CB 0.737 63.867 63.200 -0.117 0.000 0.884 213 S HN 0.611 nan 8.310 nan 0.000 0.491 214 P HA 0.026 nan 4.420 nan 0.000 0.231 214 P C 0.713 177.789 177.300 -0.373 0.000 1.168 214 P CA 0.660 63.429 63.100 -0.552 0.000 0.779 214 P CB -0.006 31.287 31.700 -0.679 0.000 0.844 215 F N 1.876 121.751 119.950 -0.126 0.000 2.219 215 F HA 0.069 4.596 4.527 -0.000 0.000 0.294 215 F C 1.928 177.695 175.800 -0.055 0.000 1.086 215 F CA 1.029 58.976 58.000 -0.089 0.000 1.330 215 F CB -1.433 37.510 39.000 -0.095 0.000 1.047 215 F HN 0.118 nan 8.300 nan 0.000 0.495 216 N N -1.640 117.134 118.700 0.122 0.000 2.194 216 N HA 0.045 4.784 4.740 -0.000 0.000 0.231 216 N C 0.381 175.912 175.510 0.036 0.000 1.247 216 N CA 0.187 53.292 53.050 0.090 0.000 0.884 216 N CB 0.276 38.843 38.487 0.133 0.000 1.146 216 N HN 0.004 nan 8.380 nan 0.000 0.516 217 N N 0.836 119.515 118.700 -0.036 0.000 2.863 217 N HA -0.162 4.578 4.740 -0.000 0.000 0.245 217 N C -1.014 174.446 175.510 -0.083 0.000 1.001 217 N CA 0.799 53.798 53.050 -0.086 0.000 0.901 217 N CB -0.652 37.815 38.487 -0.033 0.000 1.124 217 N HN 0.564 nan 8.380 nan 0.000 0.582 218 R N -0.771 119.720 120.500 -0.016 0.000 2.486 218 R HA 0.335 4.674 4.340 -0.000 0.000 0.286 218 R C -0.314 175.948 176.300 -0.064 0.000 0.999 218 R CA -0.474 55.620 56.100 -0.010 0.000 0.993 218 R CB 0.542 30.811 30.300 -0.051 0.000 1.084 218 R HN 0.053 nan 8.270 nan 0.000 0.487 219 W N 1.598 122.805 121.300 -0.156 0.000 2.365 219 W HA 0.285 4.945 4.660 -0.000 0.000 0.316 219 W C -0.499 175.750 176.519 -0.451 0.000 1.164 219 W CA 0.037 57.263 57.345 -0.200 0.000 1.204 219 W CB 0.571 29.875 29.460 -0.261 0.000 1.213 219 W HN 0.390 nan 8.180 nan 0.000 0.539 220 Y N 0.922 121.214 120.300 -0.015 0.000 2.485 220 Y HA 0.252 4.802 4.550 -0.000 0.000 0.345 220 Y C 0.048 175.921 175.900 -0.044 0.000 0.998 220 Y CA -1.529 56.530 58.100 -0.068 0.000 1.059 220 Y CB 1.837 40.267 38.460 -0.049 0.000 1.234 220 Y HN 0.296 nan 8.280 nan 0.000 0.461 221 Q N 3.091 122.938 119.800 0.078 0.000 2.421 221 Q HA 0.228 4.568 4.340 -0.000 0.000 0.242 221 Q C 0.058 176.174 176.000 0.195 0.000 1.024 221 Q CA -0.429 55.439 55.803 0.107 0.000 0.891 221 Q CB 0.605 29.370 28.738 0.044 0.000 1.222 221 Q HN 0.749 nan 8.270 nan 0.000 0.483 222 M N 1.510 121.254 119.600 0.240 0.000 2.334 222 M HA 0.225 4.704 4.480 -0.000 0.000 0.266 222 M C 0.835 177.278 176.300 0.238 0.000 1.082 222 M CA 0.671 56.054 55.300 0.139 0.000 1.141 222 M CB -0.275 32.313 32.600 -0.019 0.000 1.380 222 M HN 0.546 nan 8.290 nan 0.000 0.440 223 G N -0.179 108.851 108.800 0.383 0.000 2.708 223 G HA2 0.715 4.675 3.960 -0.000 0.000 0.289 223 G HA3 0.715 4.675 3.960 -0.000 0.000 0.289 223 G C -1.464 173.646 174.900 0.350 0.000 1.416 223 G CA -0.647 44.672 45.100 0.364 0.000 0.829 223 G HN 0.125 nan 8.290 nan 0.000 0.480 224 I N 0.670 121.416 120.570 0.294 0.000 2.465 224 I HA 0.256 4.425 4.170 -0.000 0.000 0.291 224 I C -0.022 176.242 176.117 0.244 0.000 1.014 224 I CA -1.053 60.410 61.300 0.272 0.000 1.093 224 I CB 2.301 40.426 38.000 0.208 0.000 1.267 224 I HN 0.115 nan 8.210 nan 0.000 0.431 225 V N 5.325 125.384 119.914 0.243 0.000 2.475 225 V HA -0.054 4.066 4.120 -0.000 0.000 0.292 225 V C 0.935 177.033 176.094 0.006 0.000 1.003 225 V CA 0.713 63.014 62.300 0.001 0.000 1.120 225 V CB 0.612 32.483 31.823 0.079 0.000 0.937 225 V HN 0.968 nan 8.190 nan 0.000 0.476 226 S N 5.412 121.027 115.700 -0.141 0.000 2.738 226 S HA 0.317 4.787 4.470 -0.000 0.000 0.216 226 S C 0.192 174.844 174.600 0.087 0.000 0.968 226 S CA 0.135 58.383 58.200 0.079 0.000 0.879 226 S CB 0.422 63.679 63.200 0.095 0.000 0.837 226 S HN 0.884 nan 8.310 nan 0.000 0.622 227 W N -0.523 120.682 121.300 -0.158 0.000 2.874 227 W HA 0.614 5.274 4.660 -0.001 0.000 0.403 227 W C -0.704 175.787 176.519 -0.047 0.000 1.144 227 W CA -0.540 56.709 57.345 -0.161 0.000 1.175 227 W CB 0.402 29.716 29.460 -0.243 0.000 1.483 227 W HN 0.609 nan 8.180 nan 0.000 0.591 228 G N 0.676 109.722 108.800 0.410 0.000 2.405 228 G HA2 0.317 4.276 3.960 -0.000 0.000 0.303 228 G HA3 0.317 4.276 3.960 -0.000 0.000 0.303 228 G C -2.143 172.941 174.900 0.306 0.000 1.644 228 G CA -1.056 44.220 45.100 0.294 0.000 0.899 228 G HN 0.410 nan 8.290 nan 0.000 0.667 229 E N 0.959 121.335 120.200 0.294 0.000 2.104 229 E HA 0.477 4.827 4.350 -0.000 0.000 0.278 229 E C 1.043 177.717 176.600 0.124 0.000 1.127 229 E CA 1.117 57.629 56.400 0.187 0.000 0.897 229 E CB 0.924 30.726 29.700 0.169 0.000 1.043 229 E HN 1.609 nan 8.360 nan 0.000 0.410 230 G N 2.220 111.085 108.800 0.107 0.000 2.750 230 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.228 230 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.228 230 G C -0.537 174.408 174.900 0.075 0.000 1.367 230 G CA -0.512 44.636 45.100 0.081 0.000 0.871 230 G HN 0.644 nan 8.290 nan 0.000 0.560 231 c N -0.232 118.404 118.600 0.060 0.000 2.383 231 c HA 0.657 5.227 4.570 -0.000 0.000 0.330 231 c C 0.448 174.566 174.090 0.047 0.000 1.168 231 c CA 0.936 57.298 56.329 0.056 0.000 1.374 231 c CB 0.599 43.145 42.510 0.061 0.000 2.014 231 c HN 1.515 nan 8.230 nan 0.000 0.439 232 D N 1.969 122.394 120.400 0.043 0.000 2.800 232 D HA -0.163 4.477 4.640 -0.000 0.000 0.232 232 D C 0.129 176.440 176.300 0.018 0.000 1.137 232 D CA 0.851 54.874 54.000 0.039 0.000 0.718 232 D CB -0.355 40.479 40.800 0.056 0.000 1.084 232 D HN 0.693 nan 8.370 nan 0.000 0.432 233 R N 0.791 121.289 120.500 -0.003 0.000 2.410 233 R HA 0.320 4.659 4.340 -0.000 0.000 0.288 233 R C 0.014 176.279 176.300 -0.059 0.000 1.051 233 R CA -0.787 55.304 56.100 -0.015 0.000 1.021 233 R CB 0.622 30.920 30.300 -0.003 0.000 1.032 233 R HN 0.189 nan 8.270 nan 0.000 0.481 234 D N 0.827 121.201 120.400 -0.043 0.000 2.472 234 D HA 0.055 4.694 4.640 -0.000 0.000 0.237 234 D C 1.362 177.598 176.300 -0.107 0.000 1.141 234 D CA 1.305 55.268 54.000 -0.062 0.000 0.875 234 D CB 0.786 41.575 40.800 -0.020 0.000 1.192 234 D HN 0.812 nan 8.370 nan 0.000 0.450 235 G N 1.321 110.014 108.800 -0.178 0.000 2.162 235 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 235 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 235 G C 0.310 175.007 174.900 -0.338 0.000 0.976 235 G CA 0.278 45.265 45.100 -0.188 0.000 0.655 235 G HN 0.407 nan 8.290 nan 0.000 0.533 236 K N -0.638 119.462 120.400 -0.500 0.000 2.318 236 K HA 0.746 5.066 4.320 -0.000 0.000 0.249 236 K C -1.005 175.174 176.600 -0.702 0.000 0.942 236 K CA -0.665 55.378 56.287 -0.407 0.000 0.808 236 K CB 1.785 34.213 32.500 -0.120 0.000 1.189 236 K HN 0.160 nan 8.250 nan 0.000 0.428 237 Y N -1.366 118.962 120.300 0.045 0.000 2.553 237 Y HA 0.451 5.001 4.550 -0.000 0.000 0.347 237 Y C 0.777 176.566 175.900 -0.185 0.000 1.019 237 Y CA -1.100 56.946 58.100 -0.090 0.000 1.032 237 Y CB 1.910 40.242 38.460 -0.212 0.000 1.284 237 Y HN 0.679 nan 8.280 nan 0.000 0.466 238 G N 1.101 109.869 108.800 -0.054 0.000 2.415 238 G HA2 0.478 4.438 3.960 -0.000 0.000 0.269 238 G HA3 0.478 4.438 3.960 -0.000 0.000 0.269 238 G C -1.473 173.054 174.900 -0.622 0.000 1.209 238 G CA -0.186 44.767 45.100 -0.244 0.000 0.835 238 G HN 0.308 nan 8.290 nan 0.000 0.534 239 F N 0.448 119.857 119.950 -0.902 0.000 2.443 239 F HA 0.547 5.074 4.527 -0.000 0.000 0.335 239 F C -0.431 174.735 175.800 -1.056 0.000 1.104 239 F CA -0.483 56.921 58.000 -0.993 0.000 1.013 239 F CB 1.945 39.965 39.000 -1.633 0.000 1.136 239 F HN 0.317 nan 8.300 nan 0.000 0.470 240 Y N -0.161 119.715 120.300 -0.707 0.000 2.499 240 Y HA 0.417 4.967 4.550 -0.000 0.000 0.347 240 Y C 0.190 175.804 175.900 -0.477 0.000 0.987 240 Y CA -1.525 56.174 58.100 -0.668 0.000 1.044 240 Y CB 1.530 39.322 38.460 -1.114 0.000 1.245 240 Y HN 0.390 nan 8.280 nan 0.000 0.461 241 T N 2.775 117.323 114.554 -0.009 0.000 2.799 241 T HA -0.038 4.312 4.350 -0.000 0.000 0.296 241 T C -0.138 174.702 174.700 0.234 0.000 0.947 241 T CA -0.102 62.075 62.100 0.128 0.000 1.141 241 T CB -0.334 68.631 68.868 0.163 0.000 0.891 241 T HN 0.459 nan 8.240 nan 0.000 0.533 242 H N 4.746 123.957 119.070 0.234 0.000 3.289 242 H HA 0.094 4.650 4.556 -0.000 0.000 0.248 242 H C 1.006 176.501 175.328 0.277 0.000 1.175 242 H CA -0.371 55.890 56.048 0.356 0.000 1.496 242 H CB -0.002 29.948 29.762 0.315 0.000 1.571 242 H HN 0.391 nan 8.280 nan 0.000 0.495 243 V N 6.310 126.457 119.914 0.388 0.000 2.343 243 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 243 V C 2.203 178.535 176.094 0.397 0.000 1.051 243 V CA 1.749 64.259 62.300 0.350 0.000 1.036 243 V CB -0.887 31.104 31.823 0.280 0.000 0.654 243 V HN 0.597 nan 8.190 nan 0.000 0.451 244 F N 1.438 121.596 119.950 0.347 0.000 2.069 244 F HA -0.208 4.318 4.527 -0.000 0.000 0.298 244 F C 2.567 178.525 175.800 0.262 0.000 1.113 244 F CA 1.865 60.045 58.000 0.301 0.000 1.214 244 F CB -0.381 38.809 39.000 0.317 0.000 0.978 244 F HN -0.032 nan 8.300 nan 0.000 0.474 245 R N -0.092 120.527 120.500 0.198 0.000 2.193 245 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 245 R C 1.650 177.934 176.300 -0.028 0.000 1.110 245 R CA 1.276 57.308 56.100 -0.114 0.000 0.988 245 R CB -0.356 29.804 30.300 -0.234 0.000 0.871 245 R HN 0.369 nan 8.270 nan 0.000 0.458 246 L N -0.043 121.247 121.223 0.112 0.000 2.667 246 L HA 0.130 4.470 4.340 -0.000 0.000 0.232 246 L C 1.928 178.935 176.870 0.229 0.000 1.138 246 L CA -0.020 54.945 54.840 0.207 0.000 0.921 246 L CB 0.092 42.314 42.059 0.271 0.000 1.180 246 L HN 0.019 nan 8.230 nan 0.000 0.487 247 K N 0.884 121.317 120.400 0.056 0.000 2.148 247 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 247 K C 2.002 178.597 176.600 -0.009 0.000 1.050 247 K CA 1.103 57.400 56.287 0.016 0.000 0.942 247 K CB 0.281 32.730 32.500 -0.086 0.000 0.724 247 K HN -0.042 nan 8.250 nan 0.000 0.446 248 K N -0.021 120.367 120.400 -0.020 0.000 2.147 248 K HA -0.172 4.147 4.320 -0.000 0.000 0.205 248 K C 1.477 178.105 176.600 0.046 0.000 1.049 248 K CA 1.377 57.659 56.287 -0.009 0.000 0.936 248 K CB -0.366 32.131 32.500 -0.005 0.000 0.722 248 K HN 0.371 nan 8.250 nan 0.000 0.446 249 W N 0.376 121.653 121.300 -0.038 0.000 2.441 249 W HA 0.029 4.689 4.660 -0.001 0.000 0.302 249 W C 1.408 177.885 176.519 -0.070 0.000 1.191 249 W CA 1.013 58.332 57.345 -0.044 0.000 1.327 249 W CB -0.255 29.203 29.460 -0.004 0.000 1.128 249 W HN -0.050 nan 8.180 nan 0.000 0.522 250 I N 0.830 121.283 120.570 -0.195 0.000 2.091 250 I HA -0.426 3.744 4.170 -0.000 0.000 0.239 250 I C 2.733 178.540 176.117 -0.518 0.000 1.061 250 I CA 2.239 63.257 61.300 -0.469 0.000 1.317 250 I CB -0.931 37.001 38.000 -0.115 0.000 1.031 250 I HN 0.150 nan 8.210 nan 0.000 0.401 251 Q N 1.281 120.896 119.800 -0.308 0.000 2.181 251 Q HA -0.283 4.056 4.340 -0.000 0.000 0.205 251 Q C 2.237 178.043 176.000 -0.323 0.000 0.980 251 Q CA 1.784 57.417 55.803 -0.283 0.000 0.862 251 Q CB -0.034 28.606 28.738 -0.164 0.000 0.905 251 Q HN 0.389 nan 8.270 nan 0.000 0.429 252 K N -0.006 120.198 120.400 -0.327 0.000 2.026 252 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 252 K C 2.012 178.393 176.600 -0.365 0.000 1.048 252 K CA 1.549 57.660 56.287 -0.293 0.000 0.929 252 K CB -0.227 32.142 32.500 -0.217 0.000 0.713 252 K HN 0.260 nan 8.250 nan 0.000 0.439 253 V N 0.176 119.768 119.914 -0.536 0.000 2.809 253 V HA -0.081 4.039 4.120 -0.000 0.000 0.256 253 V C 1.762 177.577 176.094 -0.464 0.000 1.080 253 V CA 1.218 63.266 62.300 -0.420 0.000 1.102 253 V CB -0.286 31.092 31.823 -0.743 0.000 0.705 253 V HN 0.301 nan 8.190 nan 0.000 0.475 254 I N 0.269 120.423 120.570 -0.693 0.000 2.584 254 I HA -0.035 4.135 4.170 -0.000 0.000 0.255 254 I C 2.088 178.013 176.117 -0.321 0.000 1.145 254 I CA 1.258 62.093 61.300 -0.775 0.000 1.462 254 I CB -0.378 37.054 38.000 -0.947 0.000 1.102 254 I HN 0.282 nan 8.210 nan 0.000 0.433 255 D N 0.361 120.589 120.400 -0.286 0.000 2.194 255 D HA -0.181 4.459 4.640 -0.000 0.000 0.204 255 D C 2.038 178.217 176.300 -0.201 0.000 0.964 255 D CA 0.977 54.863 54.000 -0.190 0.000 0.846 255 D CB -0.015 40.678 40.800 -0.177 0.000 0.962 255 D HN 0.401 nan 8.370 nan 0.000 0.490 256 Q N -0.988 118.614 119.800 -0.329 0.000 2.354 256 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 256 Q C 0.725 176.324 176.000 -0.669 0.000 0.933 256 Q CA 0.625 56.100 55.803 -0.548 0.000 0.901 256 Q CB 0.261 28.518 28.738 -0.803 0.000 1.007 256 Q HN 0.155 nan 8.270 nan 0.000 0.495 257 F N -1.009 118.933 119.950 -0.014 0.000 2.784 257 F HA 0.377 4.903 4.527 -0.000 0.000 0.323 257 F C 1.180 177.149 175.800 0.283 0.000 1.085 257 F CA -0.049 58.027 58.000 0.126 0.000 1.196 257 F CB 0.281 39.335 39.000 0.091 0.000 1.053 257 F HN -0.009 nan 8.300 nan 0.000 0.578 258 G N 0.000 109.072 108.800 0.454 0.000 5.446 258 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 258 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 258 G CA 0.000 45.411 45.100 0.519 0.000 0.502 258 G HN 0.000 nan 8.290 nan 0.000 0.925