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 2ivz_1_D DATA FIRST_RESID 34 DATA SEQUENCE SGRPIGVVPF QWAGXXXAPE DIGGIVAADL RNSGKFNPLD RARLPQQPGS DATA SEQUENCE AQEVQPAAWS ALGIDAVVVG QVTPNPDGSY NVAYQLVDTG GAPGTVLAQN DATA SEQUENCE SYKVNKQWLR YAGHTASDEV FEKLTGIKGA FRTRIAYVVQ TXXXXFPYEL DATA SEQUENCE RVSDYDGYNQ FVVHRSPQPL MSPAWSPDGS KLAYVTFESG RSALVIQTLA DATA SEQUENCE NGAVRQVASF PRHNGAPAFS PDGSKLAFAL SKTGSLNLYV MDLASGQIRQ DATA SEQUENCE VTDGRSNNTE PTWFPDSQNL AFTSDQAGRP QVYKVNINGG APQRITWEGS DATA SEQUENCE QNQDADVSSD GKFMVMVSSX XXXQHIAKQD LATGGVQVLS STFLDETPSL DATA SEQUENCE APNGTMVIYS SSQGMGSVLN LVSTDGRFKA RLPATDGQVK FPAWSPYL 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 34 S HA 0.000 nan 4.470 nan 0.000 0.327 34 S C 0.000 174.635 174.600 0.059 0.000 1.055 34 S CA 0.000 58.242 58.200 0.070 0.000 1.107 34 S CB 0.000 63.251 63.200 0.084 0.000 0.593 35 G N 1.839 110.651 108.800 0.020 0.000 2.663 35 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.686 35 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.686 35 G C -0.693 174.189 174.900 -0.031 0.000 1.288 35 G CA -0.547 44.539 45.100 -0.024 0.000 0.836 35 G HN 0.708 nan 8.290 nan 0.000 0.584 36 R N 1.106 121.532 120.500 -0.123 0.000 2.351 36 R HA 0.416 4.756 4.340 -0.000 0.000 0.318 36 R C -2.111 174.258 176.300 0.115 0.000 1.055 36 R CA -0.979 55.080 56.100 -0.067 0.000 0.968 36 R CB 0.202 30.349 30.300 -0.256 0.000 0.974 36 R HN 0.305 nan 8.270 nan 0.000 0.439 37 P HA 0.082 nan 4.420 nan 0.000 0.271 37 P C -0.782 176.642 177.300 0.208 0.000 1.216 37 P CA 0.056 63.252 63.100 0.159 0.000 0.776 37 P CB 0.712 32.488 31.700 0.127 0.000 0.881 38 I N 0.888 121.578 120.570 0.200 0.000 2.827 38 I HA 0.610 4.780 4.170 -0.000 0.000 0.298 38 I C -0.603 175.577 176.117 0.104 0.000 1.235 38 I CA -0.876 60.506 61.300 0.137 0.000 1.021 38 I CB 2.116 40.172 38.000 0.095 0.000 1.259 38 I HN 0.404 nan 8.210 nan 0.000 0.427 39 G N 5.673 114.479 108.800 0.010 0.000 2.332 39 G HA2 0.570 4.530 3.960 -0.000 0.000 0.310 39 G HA3 0.570 4.530 3.960 -0.000 0.000 0.310 39 G C -1.302 173.525 174.900 -0.122 0.000 1.123 39 G CA -0.313 44.770 45.100 -0.027 0.000 0.873 39 G HN 0.390 nan 8.290 nan 0.000 0.460 40 V N 3.510 123.426 119.914 0.004 0.000 2.409 40 V HA 0.274 4.394 4.120 -0.000 0.000 0.290 40 V C 0.009 176.158 176.094 0.091 0.000 1.017 40 V CA -0.711 61.596 62.300 0.012 0.000 0.841 40 V CB 1.385 33.206 31.823 -0.003 0.000 1.003 40 V HN 0.558 nan 8.190 nan 0.000 0.426 41 V N 6.961 126.938 119.914 0.106 0.000 2.567 41 V HA 0.367 4.487 4.120 -0.000 0.000 0.289 41 V C -2.141 174.095 176.094 0.237 0.000 1.049 41 V CA -2.098 60.302 62.300 0.167 0.000 0.969 41 V CB 1.710 33.609 31.823 0.126 0.000 0.995 41 V HN 0.687 nan 8.190 nan 0.000 0.471 42 P HA 0.065 nan 4.420 nan 0.000 0.264 42 P C -0.528 176.973 177.300 0.336 0.000 1.193 42 P CA -0.055 63.170 63.100 0.208 0.000 0.763 42 P CB 0.098 31.875 31.700 0.128 0.000 0.810 43 F N 1.614 121.584 119.950 0.032 0.000 2.529 43 F HA 0.097 4.624 4.527 -0.000 0.000 0.365 43 F C 1.400 177.261 175.800 0.102 0.000 1.102 43 F CA -0.045 57.988 58.000 0.056 0.000 1.271 43 F CB -0.138 38.890 39.000 0.047 0.000 1.120 43 F HN 0.299 nan 8.300 nan 0.000 0.579 44 Q N 4.523 124.442 119.800 0.198 0.000 2.247 44 Q HA -0.011 4.329 4.340 -0.000 0.000 0.288 44 Q C -1.116 175.052 176.000 0.281 0.000 1.079 44 Q CA 0.464 56.370 55.803 0.173 0.000 0.932 44 Q CB 0.199 28.974 28.738 0.062 0.000 1.133 44 Q HN 0.599 nan 8.270 nan 0.000 0.377 45 W N 5.709 127.049 121.300 0.067 0.000 2.647 45 W HA 0.562 5.222 4.660 -0.000 0.000 0.328 45 W C -0.801 175.748 176.519 0.050 0.000 1.018 45 W CA -0.393 56.991 57.345 0.064 0.000 1.245 45 W CB 1.347 30.843 29.460 0.060 0.000 1.356 45 W HN 0.804 nan 8.180 nan 0.000 0.443 46 A N 4.484 126.995 122.820 -0.515 0.000 1.832 46 A HA 0.494 4.814 4.320 -0.000 0.000 0.214 46 A C 0.905 178.146 177.584 -0.570 0.000 1.204 46 A CA 1.757 53.535 52.037 -0.431 0.000 0.606 46 A CB -0.860 17.935 19.000 -0.342 0.000 0.849 46 A HN 1.070 nan 8.150 nan 0.000 0.445 52 P HA 0.096 nan 4.420 nan 0.000 0.219 52 P C 0.125 177.211 177.300 -0.357 0.000 1.150 52 P CA 1.304 64.147 63.100 -0.428 0.000 0.814 52 P CB 0.442 31.858 31.700 -0.473 0.000 0.787 53 E N -0.933 119.023 120.200 -0.406 0.000 2.408 53 E HA 0.160 4.510 4.350 -0.000 0.000 0.275 53 E C -1.318 175.085 176.600 -0.329 0.000 0.935 53 E CA -0.551 55.654 56.400 -0.326 0.000 0.775 53 E CB 1.779 31.296 29.700 -0.305 0.000 1.277 53 E HN -0.162 nan 8.360 nan 0.000 0.455 54 D N 2.966 123.193 120.400 -0.289 0.000 2.494 54 D HA 0.139 4.779 4.640 -0.000 0.000 0.217 54 D C 1.169 177.263 176.300 -0.344 0.000 1.153 54 D CA -0.283 53.556 54.000 -0.268 0.000 0.954 54 D CB 0.129 40.807 40.800 -0.202 0.000 1.034 54 D HN 0.273 nan 8.370 nan 0.000 0.518 55 I N 2.342 122.652 120.570 -0.433 0.000 2.226 55 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 55 I C 2.325 177.947 176.117 -0.826 0.000 1.100 55 I CA 0.941 61.853 61.300 -0.647 0.000 1.374 55 I CB -1.305 36.252 38.000 -0.739 0.000 1.057 55 I HN 0.422 nan 8.210 nan 0.000 0.413 56 G N 0.835 109.136 108.800 -0.831 0.000 2.440 56 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 56 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 56 G C 1.762 176.492 174.900 -0.284 0.000 1.154 56 G CA 0.901 45.710 45.100 -0.484 0.000 0.767 56 G HN 0.478 nan 8.290 nan 0.000 0.552 57 G N 0.966 109.618 108.800 -0.247 0.000 2.418 57 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 57 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 57 G C 1.769 176.536 174.900 -0.220 0.000 1.158 57 G CA 0.829 45.819 45.100 -0.184 0.000 0.771 57 G HN 0.455 nan 8.290 nan 0.000 0.545 58 I N 0.271 120.659 120.570 -0.304 0.000 2.202 58 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 58 I C 2.789 178.724 176.117 -0.303 0.000 1.091 58 I CA 0.468 61.572 61.300 -0.327 0.000 1.368 58 I CB -0.325 37.404 38.000 -0.452 0.000 1.058 58 I HN 0.023 nan 8.210 nan 0.000 0.410 59 V N 1.228 120.943 119.914 -0.332 0.000 2.287 59 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 59 V C 2.753 178.686 176.094 -0.268 0.000 1.053 59 V CA 2.187 64.304 62.300 -0.305 0.000 1.027 59 V CB -1.112 30.553 31.823 -0.263 0.000 0.646 59 V HN 0.516 nan 8.190 nan 0.000 0.447 60 A N -0.165 122.535 122.820 -0.200 0.000 1.902 60 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 60 A C 2.418 179.908 177.584 -0.156 0.000 1.181 60 A CA 2.208 54.157 52.037 -0.145 0.000 0.623 60 A CB -0.804 18.145 19.000 -0.085 0.000 0.818 60 A HN 0.594 nan 8.150 nan 0.000 0.443 61 A N -0.063 122.664 122.820 -0.155 0.000 1.902 61 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 61 A C 1.804 179.300 177.584 -0.146 0.000 1.181 61 A CA 1.875 53.842 52.037 -0.117 0.000 0.623 61 A CB -0.586 18.375 19.000 -0.065 0.000 0.818 61 A HN 0.457 nan 8.150 nan 0.000 0.443 62 D N 0.280 120.517 120.400 -0.272 0.000 2.092 62 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 62 D C 1.992 177.968 176.300 -0.541 0.000 0.994 62 D CA 1.323 54.954 54.000 -0.615 0.000 0.828 62 D CB -0.453 39.562 40.800 -1.307 0.000 0.963 62 D HN 0.455 nan 8.370 nan 0.000 0.450 63 L N 0.224 121.225 121.223 -0.371 0.000 2.042 63 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 63 L C 2.657 179.615 176.870 0.148 0.000 1.076 63 L CA 1.010 55.861 54.840 0.018 0.000 0.749 63 L CB -0.376 41.600 42.059 -0.139 0.000 0.893 63 L HN -0.026 nan 8.230 nan 0.000 0.432 64 R N 0.330 120.781 120.500 -0.082 0.000 2.075 64 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 64 R C 2.188 178.196 176.300 -0.488 0.000 1.126 64 R CA 1.385 57.303 56.100 -0.303 0.000 0.963 64 R CB -0.080 29.925 30.300 -0.491 0.000 0.858 64 R HN 0.363 nan 8.270 nan 0.000 0.435 65 N N 0.479 119.024 118.700 -0.258 0.000 2.137 65 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 65 N C 1.698 177.374 175.510 0.277 0.000 1.017 65 N CA 1.924 55.035 53.050 0.102 0.000 0.859 65 N CB -0.413 38.300 38.487 0.376 0.000 1.002 65 N HN 0.325 nan 8.380 nan 0.000 0.428 66 S N -0.917 114.963 115.700 0.301 0.000 2.469 66 S HA 0.032 4.502 4.470 -0.000 0.000 0.238 66 S C 1.660 176.422 174.600 0.269 0.000 0.998 66 S CA 1.163 59.553 58.200 0.318 0.000 0.957 66 S CB -0.371 63.132 63.200 0.506 0.000 0.764 66 S HN 0.509 nan 8.310 nan 0.000 0.514 67 G N 1.467 110.400 108.800 0.221 0.000 2.212 67 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.266 67 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.266 67 G C 0.982 175.944 174.900 0.103 0.000 0.978 67 G CA 0.605 45.816 45.100 0.185 0.000 0.632 67 G HN 0.504 nan 8.290 nan 0.000 0.537 68 K N -0.713 119.758 120.400 0.119 0.000 2.314 68 K HA 0.328 4.648 4.320 -0.000 0.000 0.198 68 K C 0.453 176.781 176.600 -0.453 0.000 1.045 68 K CA 0.566 56.762 56.287 -0.152 0.000 0.988 68 K CB 0.180 32.563 32.500 -0.193 0.000 0.783 68 K HN 0.437 nan 8.250 nan 0.000 0.484 69 F N 0.197 120.194 119.950 0.077 0.000 2.577 69 F HA 0.308 4.835 4.527 -0.000 0.000 0.318 69 F C 0.244 176.050 175.800 0.009 0.000 1.065 69 F CA -1.369 56.656 58.000 0.042 0.000 0.929 69 F CB 1.233 40.266 39.000 0.055 0.000 1.237 69 F HN -0.225 nan 8.300 nan 0.000 0.468 70 N N 2.590 121.422 118.700 0.220 0.000 2.851 70 N HA 0.413 5.153 4.740 -0.000 0.000 0.248 70 N C -3.100 172.493 175.510 0.138 0.000 1.221 70 N CA -2.411 50.718 53.050 0.132 0.000 0.847 70 N CB 0.838 39.385 38.487 0.101 0.000 1.150 70 N HN 0.042 nan 8.380 nan 0.000 0.507 71 P HA -0.002 nan 4.420 nan 0.000 0.265 71 P C -0.185 177.173 177.300 0.098 0.000 1.193 71 P CA -0.426 62.724 63.100 0.085 0.000 0.765 71 P CB 0.526 32.241 31.700 0.025 0.000 0.823 72 L N 4.379 125.683 121.223 0.136 0.000 2.499 72 L HA 0.036 4.376 4.340 -0.000 0.000 0.273 72 L C 0.189 177.126 176.870 0.111 0.000 1.195 72 L CA 0.564 55.490 54.840 0.143 0.000 0.882 72 L CB -0.489 41.705 42.059 0.225 0.000 1.133 72 L HN 0.324 nan 8.230 nan 0.000 0.483 73 D N 5.206 125.656 120.400 0.083 0.000 2.458 73 D HA 0.003 4.643 4.640 -0.000 0.000 0.243 73 D C 1.136 177.475 176.300 0.065 0.000 1.146 73 D CA 0.113 54.152 54.000 0.065 0.000 0.877 73 D CB 0.678 41.510 40.800 0.053 0.000 1.176 73 D HN 0.533 nan 8.370 nan 0.000 0.461 74 R N 2.067 122.603 120.500 0.061 0.000 2.170 74 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 74 R C 1.824 178.151 176.300 0.045 0.000 1.145 74 R CA 1.264 57.402 56.100 0.062 0.000 0.984 74 R CB -0.128 30.203 30.300 0.052 0.000 0.869 74 R HN 0.443 nan 8.270 nan 0.000 0.455 75 A N 0.932 123.772 122.820 0.033 0.000 2.121 75 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 75 A C 1.673 179.260 177.584 0.006 0.000 1.154 75 A CA 0.999 53.048 52.037 0.019 0.000 0.679 75 A CB -0.090 18.921 19.000 0.018 0.000 0.795 75 A HN 0.227 nan 8.150 nan 0.000 0.458 76 R N -0.763 119.741 120.500 0.006 0.000 2.472 76 R HA 0.305 4.645 4.340 -0.000 0.000 0.279 76 R C -0.548 175.710 176.300 -0.069 0.000 0.953 76 R CA -0.345 55.741 56.100 -0.024 0.000 1.088 76 R CB 0.077 30.370 30.300 -0.011 0.000 1.197 76 R HN 0.372 nan 8.270 nan 0.000 0.536 77 L N 3.773 124.971 121.223 -0.040 0.000 2.559 77 L HA 0.035 4.375 4.340 -0.000 0.000 0.274 77 L C -0.953 175.778 176.870 -0.231 0.000 1.205 77 L CA -0.825 53.951 54.840 -0.106 0.000 0.907 77 L CB 0.230 42.333 42.059 0.074 0.000 1.153 77 L HN -0.116 nan 8.230 nan 0.000 0.490 78 P HA -0.088 nan 4.420 nan 0.000 0.229 78 P C -0.320 176.831 177.300 -0.248 0.000 1.160 78 P CA 0.866 63.715 63.100 -0.419 0.000 0.777 78 P CB 0.455 31.754 31.700 -0.668 0.000 0.814 79 Q N -2.429 117.280 119.800 -0.151 0.000 2.756 79 Q HA 0.377 4.717 4.340 -0.000 0.000 0.295 79 Q C -1.275 174.833 176.000 0.181 0.000 0.903 79 Q CA -0.889 54.936 55.803 0.037 0.000 0.768 79 Q CB 0.490 29.278 28.738 0.084 0.000 1.472 79 Q HN -0.200 nan 8.270 nan 0.000 0.416 80 Q N 0.924 120.819 119.800 0.159 0.000 2.943 80 Q HA 0.331 4.671 4.340 -0.000 0.000 0.327 80 Q C -2.356 173.726 176.000 0.138 0.000 0.937 80 Q CA -1.638 54.268 55.803 0.171 0.000 0.914 80 Q CB 1.371 30.184 28.738 0.124 0.000 1.339 80 Q HN 0.448 nan 8.270 nan 0.000 0.417 81 P HA 0.040 nan 4.420 nan 0.000 0.271 81 P C 0.480 177.802 177.300 0.037 0.000 1.216 81 P CA 0.159 63.312 63.100 0.088 0.000 0.771 81 P CB 1.246 33.004 31.700 0.096 0.000 0.864 82 G N 0.876 109.683 108.800 0.012 0.000 3.088 82 G HA2 0.237 4.197 3.960 -0.000 0.000 0.217 82 G HA3 0.237 4.197 3.960 -0.000 0.000 0.217 82 G C 0.155 175.013 174.900 -0.069 0.000 1.159 82 G CA 0.075 45.163 45.100 -0.020 0.000 0.760 82 G HN 0.731 nan 8.290 nan 0.000 0.550 83 S N -2.425 113.237 115.700 -0.064 0.000 2.588 83 S HA 0.640 5.110 4.470 -0.000 0.000 0.269 83 S C 0.916 175.470 174.600 -0.077 0.000 1.157 83 S CA 0.202 58.351 58.200 -0.086 0.000 0.824 83 S CB 1.319 64.480 63.200 -0.065 0.000 1.126 83 S HN 0.506 nan 8.310 nan 0.000 0.464 84 A N 0.906 123.671 122.820 -0.091 0.000 1.908 84 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 84 A C 1.951 179.506 177.584 -0.048 0.000 1.181 84 A CA 2.073 54.062 52.037 -0.080 0.000 0.627 84 A CB -1.240 17.708 19.000 -0.085 0.000 0.818 84 A HN 0.813 nan 8.150 nan 0.000 0.445 85 Q N 0.030 119.806 119.800 -0.040 0.000 2.226 85 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 85 Q C 1.508 177.506 176.000 -0.004 0.000 0.975 85 Q CA 1.676 57.466 55.803 -0.022 0.000 0.866 85 Q CB -0.267 28.457 28.738 -0.024 0.000 0.915 85 Q HN 0.821 nan 8.270 nan 0.000 0.440 86 E N -0.475 119.725 120.200 -0.000 0.000 2.489 86 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 86 E C -0.457 176.178 176.600 0.060 0.000 1.057 86 E CA -0.160 56.256 56.400 0.025 0.000 0.866 86 E CB 0.535 30.250 29.700 0.024 0.000 0.916 86 E HN 0.031 nan 8.360 nan 0.000 0.500 87 V N 2.312 122.253 119.914 0.046 0.000 2.508 87 V HA -0.013 4.107 4.120 -0.000 0.000 0.281 87 V C 0.203 176.372 176.094 0.125 0.000 1.041 87 V CA 0.262 62.616 62.300 0.091 0.000 1.016 87 V CB 1.020 32.828 31.823 -0.025 0.000 0.984 87 V HN 0.159 nan 8.190 nan 0.000 0.478 88 Q N 6.446 126.379 119.800 0.221 0.000 2.466 88 Q HA 0.250 4.590 4.340 -0.000 0.000 0.242 88 Q C -1.783 174.388 176.000 0.285 0.000 1.046 88 Q CA -1.721 54.191 55.803 0.181 0.000 0.841 88 Q CB 1.593 30.408 28.738 0.128 0.000 1.193 88 Q HN 0.510 nan 8.270 nan 0.000 0.508 89 P HA -0.242 nan 4.420 nan 0.000 0.216 89 P C 0.988 178.429 177.300 0.235 0.000 1.153 89 P CA 1.342 64.579 63.100 0.228 0.000 0.858 89 P CB 0.286 32.052 31.700 0.111 0.000 0.789 90 A N -0.083 122.821 122.820 0.140 0.000 2.024 90 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 90 A C 2.283 179.902 177.584 0.057 0.000 1.164 90 A CA 1.962 54.052 52.037 0.088 0.000 0.643 90 A CB -1.539 17.492 19.000 0.051 0.000 0.806 90 A HN 0.217 nan 8.150 nan 0.000 0.451 91 A N -1.579 121.260 122.820 0.031 0.000 1.969 91 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 91 A C 1.876 179.288 177.584 -0.286 0.000 1.169 91 A CA 1.288 53.221 52.037 -0.174 0.000 0.635 91 A CB -0.642 18.172 19.000 -0.310 0.000 0.810 91 A HN 0.768 nan 8.150 nan 0.000 0.445 92 W N 0.165 121.476 121.300 0.017 0.000 2.574 92 W HA 0.007 4.667 4.660 0.000 0.000 0.282 92 W C 2.814 179.346 176.519 0.022 0.000 1.197 92 W CA 0.952 58.310 57.345 0.022 0.000 1.376 92 W CB -0.425 29.049 29.460 0.023 0.000 1.091 92 W HN 0.360 nan 8.180 nan 0.000 0.569 93 S N 0.634 116.476 115.700 0.236 0.000 2.402 93 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 93 S C 1.964 176.617 174.600 0.087 0.000 1.021 93 S CA 1.063 59.348 58.200 0.142 0.000 0.974 93 S CB -1.004 62.260 63.200 0.107 0.000 0.800 93 S HN 0.140 nan 8.310 nan 0.000 0.484 94 A N 1.784 124.639 122.820 0.057 0.000 2.032 94 A HA 0.108 4.428 4.320 -0.000 0.000 0.221 94 A C 2.014 179.610 177.584 0.020 0.000 1.165 94 A CA 1.296 53.346 52.037 0.021 0.000 0.645 94 A CB -0.740 18.253 19.000 -0.011 0.000 0.807 94 A HN 0.597 nan 8.150 nan 0.000 0.453 95 L N -1.182 120.061 121.223 0.034 0.000 2.653 95 L HA 0.284 4.624 4.340 -0.000 0.000 0.231 95 L C 1.456 178.371 176.870 0.075 0.000 1.153 95 L CA 0.342 55.205 54.840 0.039 0.000 0.933 95 L CB -0.201 41.872 42.059 0.024 0.000 1.175 95 L HN 0.515 nan 8.230 nan 0.000 0.473 96 G N 1.104 109.952 108.800 0.079 0.000 2.160 96 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 96 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 96 G C 0.114 175.079 174.900 0.108 0.000 1.008 96 G CA -0.015 45.133 45.100 0.080 0.000 0.724 96 G HN 0.351 nan 8.290 nan 0.000 0.514 97 I N 1.185 121.848 120.570 0.154 0.000 2.312 97 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 97 I C 0.712 176.922 176.117 0.155 0.000 1.008 97 I CA -0.464 60.948 61.300 0.186 0.000 1.226 97 I CB 1.429 39.615 38.000 0.309 0.000 1.371 97 I HN 0.204 nan 8.210 nan 0.000 0.468 98 D N 4.527 124.991 120.400 0.106 0.000 2.369 98 D HA 0.278 4.918 4.640 -0.000 0.000 0.211 98 D C 0.098 176.418 176.300 0.034 0.000 1.077 98 D CA -0.080 53.964 54.000 0.072 0.000 0.842 98 D CB 0.678 41.514 40.800 0.061 0.000 0.947 98 D HN 0.371 nan 8.370 nan 0.000 0.509 99 A N -0.243 122.583 122.820 0.011 0.000 2.549 99 A HA 0.662 4.982 4.320 -0.000 0.000 0.297 99 A C -1.516 175.967 177.584 -0.168 0.000 1.061 99 A CA -0.718 51.284 52.037 -0.058 0.000 0.690 99 A CB 2.035 21.025 19.000 -0.017 0.000 1.287 99 A HN 0.032 nan 8.150 nan 0.000 0.402 100 V N 1.733 121.487 119.914 -0.268 0.000 2.638 100 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 100 V C -0.531 175.399 176.094 -0.274 0.000 1.052 100 V CA -0.609 61.424 62.300 -0.444 0.000 0.885 100 V CB 1.847 33.141 31.823 -0.883 0.000 0.999 100 V HN 0.743 nan 8.190 nan 0.000 0.424 101 V N 5.592 125.381 119.914 -0.207 0.000 2.394 101 V HA 0.648 4.768 4.120 -0.000 0.000 0.282 101 V C 0.010 176.055 176.094 -0.080 0.000 1.031 101 V CA -0.386 61.868 62.300 -0.076 0.000 0.881 101 V CB 1.556 33.383 31.823 0.007 0.000 0.982 101 V HN 0.761 nan 8.190 nan 0.000 0.451 102 V N 2.070 121.901 119.914 -0.137 0.000 3.074 102 V HA 1.155 5.275 4.120 -0.000 0.000 0.314 102 V C 0.069 175.807 176.094 -0.594 0.000 1.117 102 V CA -0.208 61.942 62.300 -0.251 0.000 1.014 102 V CB 1.766 33.472 31.823 -0.195 0.000 1.057 102 V HN 1.118 nan 8.190 nan 0.000 0.438 103 G N 1.157 109.402 108.800 -0.925 0.000 2.506 103 G HA2 0.648 4.608 3.960 -0.000 0.000 0.292 103 G HA3 0.648 4.608 3.960 -0.000 0.000 0.292 103 G C -2.195 172.264 174.900 -0.735 0.000 1.425 103 G CA -0.759 43.505 45.100 -1.393 0.000 0.788 103 G HN 0.866 nan 8.290 nan 0.000 0.490 104 Q N -1.204 118.369 119.800 -0.378 0.000 2.359 104 Q HA 0.696 5.036 4.340 -0.000 0.000 0.274 104 Q C -0.895 175.216 176.000 0.185 0.000 1.074 104 Q CA -0.736 55.054 55.803 -0.021 0.000 0.810 104 Q CB 3.078 31.787 28.738 -0.049 0.000 1.342 104 Q HN 0.520 nan 8.270 nan 0.000 0.427 105 V N 1.267 121.363 119.914 0.304 0.000 2.531 105 V HA 0.838 4.958 4.120 -0.000 0.000 0.301 105 V C -0.822 175.524 176.094 0.419 0.000 1.034 105 V CA -0.687 61.848 62.300 0.391 0.000 0.865 105 V CB 1.928 34.004 31.823 0.422 0.000 0.995 105 V HN 0.914 nan 8.190 nan 0.000 0.424 106 T N 2.923 117.690 114.554 0.355 0.000 2.928 106 T HA 0.604 4.954 4.350 -0.000 0.000 0.296 106 T C -3.104 171.784 174.700 0.312 0.000 1.000 106 T CA -2.173 60.055 62.100 0.212 0.000 0.989 106 T CB 2.436 71.343 68.868 0.064 0.000 1.005 106 T HN 0.437 nan 8.240 nan 0.000 0.442 107 P HA 0.254 nan 4.420 nan 0.000 0.276 107 P C -0.643 176.616 177.300 -0.068 0.000 1.235 107 P CA -0.312 62.839 63.100 0.086 0.000 0.772 107 P CB 0.498 32.287 31.700 0.149 0.000 0.871 108 N N 4.166 122.767 118.700 -0.164 0.000 2.524 108 N HA 0.177 4.917 4.740 -0.000 0.000 0.283 108 N C -1.462 173.986 175.510 -0.103 0.000 1.142 108 N CA -1.609 51.384 53.050 -0.094 0.000 0.984 108 N CB 0.401 38.852 38.487 -0.060 0.000 1.155 108 N HN 0.284 nan 8.380 nan 0.000 0.467 109 P HA -0.235 nan 4.420 nan 0.000 0.217 109 P C 0.377 177.647 177.300 -0.050 0.000 1.158 109 P CA 1.385 64.456 63.100 -0.047 0.000 0.887 109 P CB 0.007 31.689 31.700 -0.030 0.000 0.792 110 D N -2.270 118.101 120.400 -0.048 0.000 2.371 110 D HA 0.062 4.702 4.640 -0.000 0.000 0.234 110 D C 1.358 177.625 176.300 -0.055 0.000 1.049 110 D CA 0.861 54.839 54.000 -0.037 0.000 0.907 110 D CB -0.987 39.801 40.800 -0.019 0.000 0.891 110 D HN 0.300 nan 8.370 nan 0.000 0.531 111 G N -0.488 108.244 108.800 -0.113 0.000 2.195 111 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 111 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 111 G C 0.518 175.256 174.900 -0.270 0.000 0.984 111 G CA 0.421 45.425 45.100 -0.160 0.000 0.633 111 G HN 0.850 nan 8.290 nan 0.000 0.525 112 S N -0.660 114.919 115.700 -0.203 0.000 2.686 112 S HA 0.809 5.279 4.470 -0.000 0.000 0.270 112 S C -0.309 174.088 174.600 -0.339 0.000 1.194 112 S CA -0.428 57.702 58.200 -0.117 0.000 0.990 112 S CB 1.398 64.618 63.200 0.033 0.000 1.029 112 S HN 0.625 nan 8.310 nan 0.000 0.560 113 Y N -0.486 119.907 120.300 0.155 0.000 2.524 113 Y HA 0.480 5.030 4.550 -0.000 0.000 0.347 113 Y C -0.063 175.938 175.900 0.167 0.000 1.005 113 Y CA -0.945 57.259 58.100 0.174 0.000 1.025 113 Y CB 1.708 40.291 38.460 0.205 0.000 1.275 113 Y HN 0.803 nan 8.280 nan 0.000 0.460 114 N N 0.959 119.830 118.700 0.286 0.000 2.426 114 N HA 0.588 5.328 4.740 -0.000 0.000 0.275 114 N C -1.803 173.828 175.510 0.203 0.000 1.019 114 N CA -0.240 52.926 53.050 0.193 0.000 0.941 114 N CB 0.985 39.531 38.487 0.097 0.000 1.123 114 N HN 0.380 nan 8.380 nan 0.000 0.486 115 V N 2.007 122.004 119.914 0.138 0.000 2.448 115 V HA 0.854 4.974 4.120 -0.000 0.000 0.295 115 V C -0.319 175.655 176.094 -0.199 0.000 1.025 115 V CA -0.744 61.623 62.300 0.113 0.000 0.859 115 V CB 0.996 32.989 31.823 0.282 0.000 0.988 115 V HN 0.854 nan 8.190 nan 0.000 0.431 116 A N 4.723 127.489 122.820 -0.090 0.000 2.475 116 A HA 0.980 5.300 4.320 -0.000 0.000 0.301 116 A C -1.421 176.077 177.584 -0.143 0.000 1.059 116 A CA -0.586 51.314 52.037 -0.230 0.000 0.710 116 A CB 1.850 20.715 19.000 -0.225 0.000 1.288 116 A HN 1.250 nan 8.150 nan 0.000 0.408 117 Y N -0.555 119.619 120.300 -0.209 0.000 2.553 117 Y HA 0.818 5.368 4.550 -0.000 0.000 0.347 117 Y C -0.995 174.799 175.900 -0.177 0.000 1.019 117 Y CA -1.173 56.781 58.100 -0.244 0.000 1.032 117 Y CB 1.491 39.969 38.460 0.030 0.000 1.284 117 Y HN 0.541 nan 8.280 nan 0.000 0.466 118 Q N 2.864 122.573 119.800 -0.152 0.000 2.323 118 Q HA 0.496 4.836 4.340 -0.000 0.000 0.271 118 Q C -1.914 174.109 176.000 0.038 0.000 1.048 118 Q CA -0.743 54.965 55.803 -0.157 0.000 0.792 118 Q CB 2.838 31.467 28.738 -0.182 0.000 1.280 118 Q HN 0.806 nan 8.270 nan 0.000 0.441 119 L N 2.982 124.259 121.223 0.091 0.000 2.257 119 L HA 0.600 4.940 4.340 -0.000 0.000 0.290 119 L C -1.409 175.449 176.870 -0.021 0.000 1.044 119 L CA -0.474 54.403 54.840 0.062 0.000 0.810 119 L CB 1.072 43.205 42.059 0.124 0.000 1.193 119 L HN 0.517 nan 8.230 nan 0.000 0.425 120 V N 4.831 124.699 119.914 -0.077 0.000 2.417 120 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 120 V C -0.032 176.010 176.094 -0.087 0.000 1.024 120 V CA -0.860 61.386 62.300 -0.090 0.000 0.861 120 V CB 1.500 33.245 31.823 -0.130 0.000 0.985 120 V HN 0.711 nan 8.190 nan 0.000 0.436 121 D N 3.515 123.886 120.400 -0.049 0.000 2.390 121 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 121 D C 0.449 176.735 176.300 -0.024 0.000 1.144 121 D CA 0.187 54.170 54.000 -0.028 0.000 0.880 121 D CB 1.691 42.486 40.800 -0.009 0.000 1.182 121 D HN 0.768 nan 8.370 nan 0.000 0.451 122 T N 0.720 115.270 114.554 -0.007 0.000 3.533 122 T HA 0.519 4.869 4.350 -0.000 0.000 0.275 122 T C 0.501 175.236 174.700 0.058 0.000 1.000 122 T CA -0.340 61.782 62.100 0.037 0.000 1.015 122 T CB 0.575 69.482 68.868 0.065 0.000 1.153 122 T HN 0.337 nan 8.240 nan 0.000 0.504 123 G N 1.025 109.848 108.800 0.039 0.000 3.009 123 G HA2 0.530 4.490 3.960 -0.000 0.000 0.193 123 G HA3 0.530 4.490 3.960 -0.000 0.000 0.193 123 G C 1.188 176.106 174.900 0.030 0.000 1.636 123 G CA 0.184 45.308 45.100 0.040 0.000 0.832 123 G HN 0.321 nan 8.290 nan 0.000 0.795 124 G N 0.215 109.029 108.800 0.023 0.000 2.448 124 G HA2 0.341 4.301 3.960 -0.000 0.000 0.218 124 G HA3 0.341 4.301 3.960 -0.000 0.000 0.218 124 G C 0.769 175.678 174.900 0.015 0.000 1.135 124 G CA 1.676 46.787 45.100 0.018 0.000 0.784 124 G HN 1.293 nan 8.290 nan 0.000 0.543 125 A N 0.533 123.361 122.820 0.013 0.000 3.159 125 A HA 0.676 4.996 4.320 -0.000 0.000 0.330 125 A C -2.817 174.772 177.584 0.009 0.000 1.032 125 A CA -1.131 50.911 52.037 0.009 0.000 0.841 125 A CB 1.084 20.087 19.000 0.005 0.000 1.093 125 A HN 0.058 nan 8.150 nan 0.000 0.478 126 P HA 0.287 nan 4.420 nan 0.000 0.263 126 P C 1.225 178.531 177.300 0.010 0.000 1.195 126 P CA 2.135 65.246 63.100 0.019 0.000 0.762 126 P CB 0.860 32.579 31.700 0.031 0.000 0.799 127 G N 1.762 110.562 108.800 0.000 0.000 2.217 127 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 127 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 127 G C 0.387 175.276 174.900 -0.019 0.000 0.990 127 G CA -0.023 45.072 45.100 -0.009 0.000 0.627 127 G HN 0.582 nan 8.290 nan 0.000 0.522 128 T N 1.360 115.904 114.554 -0.016 0.000 2.916 128 T HA 0.416 4.766 4.350 -0.000 0.000 0.303 128 T C 0.636 175.320 174.700 -0.028 0.000 1.025 128 T CA 0.147 62.236 62.100 -0.018 0.000 1.142 128 T CB 1.960 70.822 68.868 -0.010 0.000 0.947 128 T HN 0.433 nan 8.240 nan 0.000 0.544 129 V N 6.257 126.151 119.914 -0.033 0.000 2.389 129 V HA 0.130 4.250 4.120 -0.000 0.000 0.264 129 V C 1.334 177.412 176.094 -0.026 0.000 1.049 129 V CA -0.005 62.270 62.300 -0.042 0.000 0.932 129 V CB 0.490 32.276 31.823 -0.062 0.000 1.011 129 V HN 0.824 nan 8.190 nan 0.000 0.475 130 L N 4.047 125.264 121.223 -0.011 0.000 2.179 130 L HA 0.305 4.645 4.340 -0.000 0.000 0.208 130 L C 1.001 177.885 176.870 0.024 0.000 1.096 130 L CA 1.171 56.016 54.840 0.008 0.000 0.779 130 L CB -0.076 41.994 42.059 0.018 0.000 0.922 130 L HN 0.752 nan 8.230 nan 0.000 0.443 131 A N -0.136 122.705 122.820 0.034 0.000 2.604 131 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 131 A C -1.502 176.051 177.584 -0.051 0.000 1.067 131 A CA -0.492 51.582 52.037 0.062 0.000 0.683 131 A CB 1.573 20.690 19.000 0.195 0.000 1.281 131 A HN 0.151 nan 8.150 nan 0.000 0.407 132 Q N 1.012 120.674 119.800 -0.230 0.000 2.527 132 Q HA 0.738 5.078 4.340 -0.000 0.000 0.280 132 Q C -1.693 173.939 176.000 -0.613 0.000 0.977 132 Q CA -1.001 54.402 55.803 -0.666 0.000 0.837 132 Q CB 1.688 30.190 28.738 -0.394 0.000 1.454 132 Q HN 0.646 nan 8.270 nan 0.000 0.387 133 N N -0.029 118.158 118.700 -0.855 0.000 2.823 133 N HA 0.613 5.353 4.740 -0.000 0.000 0.251 133 N C -2.093 173.176 175.510 -0.402 0.000 1.392 133 N CA 0.122 52.973 53.050 -0.332 0.000 0.864 133 N CB 2.668 41.227 38.487 0.119 0.000 1.481 133 N HN 0.895 nan 8.380 nan 0.000 0.508 134 S N 0.343 115.867 115.700 -0.292 0.000 2.543 134 S HA 0.814 5.284 4.470 -0.000 0.000 0.271 134 S C -1.614 172.847 174.600 -0.230 0.000 1.148 134 S CA -0.736 57.205 58.200 -0.432 0.000 0.914 134 S CB 1.146 64.207 63.200 -0.231 0.000 1.096 134 S HN 0.554 nan 8.310 nan 0.000 0.471 135 Y N -1.002 119.356 120.300 0.098 0.000 2.656 135 Y HA 0.742 5.292 4.550 0.000 0.000 0.334 135 Y C -0.960 175.017 175.900 0.128 0.000 1.179 135 Y CA -1.264 56.899 58.100 0.105 0.000 1.050 135 Y CB 1.013 39.548 38.460 0.125 0.000 1.308 135 Y HN 0.845 nan 8.280 nan 0.000 0.456 136 K N 2.032 122.629 120.400 0.330 0.000 2.274 136 K HA 0.784 5.104 4.320 -0.000 0.000 0.262 136 K C -1.545 175.211 176.600 0.260 0.000 0.961 136 K CA -0.808 55.628 56.287 0.249 0.000 0.833 136 K CB 1.700 34.289 32.500 0.150 0.000 1.102 136 K HN 0.856 nan 8.250 nan 0.000 0.436 137 V N 0.130 120.225 119.914 0.302 0.000 3.007 137 V HA 0.476 4.596 4.120 -0.000 0.000 0.311 137 V C -0.631 175.666 176.094 0.338 0.000 1.120 137 V CA -1.209 61.273 62.300 0.303 0.000 0.980 137 V CB 1.623 33.683 31.823 0.393 0.000 1.033 137 V HN 0.858 nan 8.190 nan 0.000 0.429 138 N N 1.331 120.238 118.700 0.346 0.000 2.424 138 N HA 0.239 4.979 4.740 -0.000 0.000 0.257 138 N C 0.947 176.690 175.510 0.387 0.000 1.250 138 N CA -0.270 52.986 53.050 0.344 0.000 0.946 138 N CB 0.788 39.467 38.487 0.319 0.000 1.175 138 N HN 0.871 nan 8.380 nan 0.000 0.477 139 K N 0.861 121.464 120.400 0.337 0.000 2.113 139 K HA -0.295 4.025 4.320 -0.000 0.000 0.208 139 K C 1.684 178.333 176.600 0.081 0.000 1.047 139 K CA 1.529 57.975 56.287 0.266 0.000 0.928 139 K CB -0.004 32.647 32.500 0.251 0.000 0.716 139 K HN 0.550 nan 8.250 nan 0.000 0.446 140 Q N -0.954 118.843 119.800 -0.005 0.000 2.364 140 Q HA -0.145 4.195 4.340 -0.000 0.000 0.207 140 Q C 0.385 176.085 176.000 -0.502 0.000 0.970 140 Q CA 1.187 56.817 55.803 -0.289 0.000 0.888 140 Q CB 0.085 28.575 28.738 -0.413 0.000 0.951 140 Q HN 0.422 nan 8.270 nan 0.000 0.469 141 W N -0.508 120.837 121.300 0.075 0.000 3.123 141 W HA 0.274 4.934 4.660 -0.000 0.000 0.383 141 W C 0.981 177.587 176.519 0.144 0.000 1.102 141 W CA -0.562 56.845 57.345 0.104 0.000 1.865 141 W CB 0.316 29.811 29.460 0.057 0.000 1.111 141 W HN 0.083 nan 8.180 nan 0.000 0.621 142 L N 0.429 121.761 121.223 0.182 0.000 2.046 142 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 142 L C 2.603 179.473 176.870 -0.000 0.000 1.077 142 L CA 1.549 56.432 54.840 0.071 0.000 0.747 142 L CB -0.407 41.594 42.059 -0.097 0.000 0.896 142 L HN 0.010 nan 8.230 nan 0.000 0.432 143 R N -1.308 119.158 120.500 -0.056 0.000 2.081 143 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 143 R C 2.280 178.506 176.300 -0.124 0.000 1.131 143 R CA 1.707 57.682 56.100 -0.208 0.000 0.960 143 R CB -0.622 29.557 30.300 -0.201 0.000 0.856 143 R HN 0.295 nan 8.270 nan 0.000 0.436 144 Y N 1.537 121.898 120.300 0.102 0.000 2.165 144 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 144 Y C 2.348 178.329 175.900 0.135 0.000 1.155 144 Y CA 1.470 59.729 58.100 0.265 0.000 1.164 144 Y CB -0.363 38.390 38.460 0.489 0.000 0.978 144 Y HN 0.069 nan 8.280 nan 0.000 0.513 145 A N 0.045 122.987 122.820 0.204 0.000 1.940 145 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 145 A C 2.470 180.107 177.584 0.088 0.000 1.176 145 A CA 1.866 54.000 52.037 0.163 0.000 0.631 145 A CB -1.702 17.526 19.000 0.380 0.000 0.814 145 A HN 0.611 nan 8.150 nan 0.000 0.446 146 G N -1.413 107.335 108.800 -0.087 0.000 2.404 146 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 146 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 146 G C 1.460 176.227 174.900 -0.221 0.000 1.174 146 G CA 1.000 45.957 45.100 -0.240 0.000 0.780 146 G HN 0.649 nan 8.290 nan 0.000 0.537 147 H N 0.601 119.606 119.070 -0.108 0.000 2.421 147 H HA -0.035 4.521 4.556 -0.000 0.000 0.298 147 H C 2.847 178.110 175.328 -0.109 0.000 1.087 147 H CA 1.568 57.572 56.048 -0.074 0.000 1.330 147 H CB -0.670 29.105 29.762 0.022 0.000 1.388 147 H HN 0.247 nan 8.280 nan 0.000 0.526 148 T N 0.959 115.431 114.554 -0.137 0.000 2.708 148 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 148 T C 2.386 177.069 174.700 -0.028 0.000 1.037 148 T CA 1.364 63.360 62.100 -0.174 0.000 1.146 148 T CB -0.426 68.198 68.868 -0.406 0.000 0.865 148 T HN 0.465 nan 8.240 nan 0.000 0.435 149 A N 1.577 124.398 122.820 0.001 0.000 1.892 149 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 149 A C 2.617 180.011 177.584 -0.315 0.000 1.188 149 A CA 2.256 54.123 52.037 -0.283 0.000 0.631 149 A CB -1.055 17.839 19.000 -0.176 0.000 0.822 149 A HN 0.461 nan 8.150 nan 0.000 0.447 150 S N 0.103 115.713 115.700 -0.151 0.000 2.359 150 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 150 S C 1.698 176.419 174.600 0.202 0.000 1.035 150 S CA 1.463 59.611 58.200 -0.087 0.000 1.018 150 S CB -0.533 62.504 63.200 -0.272 0.000 0.876 150 S HN 0.612 nan 8.310 nan 0.000 0.448 151 D N 1.107 121.668 120.400 0.267 0.000 2.116 151 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 151 D C 2.078 178.482 176.300 0.173 0.000 0.998 151 D CA 1.180 55.317 54.000 0.228 0.000 0.836 151 D CB -0.296 40.561 40.800 0.094 0.000 0.951 151 D HN 0.548 nan 8.370 nan 0.000 0.449 152 E N -0.012 120.235 120.200 0.078 0.000 2.072 152 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 152 E C 2.352 178.998 176.600 0.077 0.000 0.982 152 E CA 0.419 56.874 56.400 0.091 0.000 0.803 152 E CB 0.107 29.904 29.700 0.162 0.000 0.755 152 E HN 0.063 nan 8.360 nan 0.000 0.453 153 V N 1.318 121.208 119.914 -0.039 0.000 2.287 153 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 153 V C 2.035 178.149 176.094 0.033 0.000 1.053 153 V CA 1.875 64.148 62.300 -0.046 0.000 1.027 153 V CB -0.516 31.198 31.823 -0.183 0.000 0.646 153 V HN 0.230 nan 8.190 nan 0.000 0.447 154 F N 1.031 120.971 119.950 -0.017 0.000 2.069 154 F HA -0.234 4.293 4.527 0.000 0.000 0.298 154 F C 2.564 178.445 175.800 0.134 0.000 1.113 154 F CA 2.449 60.518 58.000 0.116 0.000 1.214 154 F CB -0.233 38.925 39.000 0.264 0.000 0.978 154 F HN 0.194 nan 8.300 nan 0.000 0.474 155 E N 0.024 120.383 120.200 0.264 0.000 2.110 155 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 155 E C 2.155 178.777 176.600 0.037 0.000 0.988 155 E CA 1.212 57.684 56.400 0.120 0.000 0.804 155 E CB -0.127 29.651 29.700 0.131 0.000 0.745 155 E HN 0.191 nan 8.360 nan 0.000 0.458 156 K N 0.449 120.883 120.400 0.058 0.000 2.057 156 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 156 K C 1.855 178.470 176.600 0.025 0.000 1.049 156 K CA 1.271 57.585 56.287 0.045 0.000 0.931 156 K CB -0.114 32.424 32.500 0.065 0.000 0.714 156 K HN 0.193 nan 8.250 nan 0.000 0.440 157 L N -0.610 120.629 121.223 0.028 0.000 2.416 157 L HA 0.049 4.389 4.340 -0.000 0.000 0.216 157 L C 1.854 178.725 176.870 0.002 0.000 1.098 157 L CA 1.229 56.107 54.840 0.063 0.000 0.840 157 L CB -0.120 42.057 42.059 0.197 0.000 0.981 157 L HN 0.350 nan 8.230 nan 0.000 0.462 158 T N -5.336 109.152 114.554 -0.110 0.000 2.969 158 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 158 T C 1.525 176.143 174.700 -0.137 0.000 1.021 158 T CA 0.572 62.545 62.100 -0.211 0.000 1.003 158 T CB 0.837 69.392 68.868 -0.522 0.000 1.040 158 T HN 0.304 nan 8.240 nan 0.000 0.492 159 G N 1.712 110.460 108.800 -0.087 0.000 2.184 159 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 159 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 159 G C -0.002 174.890 174.900 -0.013 0.000 0.975 159 G CA 0.362 45.441 45.100 -0.035 0.000 0.642 159 G HN 0.686 nan 8.290 nan 0.000 0.536 160 I N 0.444 121.002 120.570 -0.021 0.000 2.359 160 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 160 I C 0.724 176.977 176.117 0.226 0.000 0.987 160 I CA -0.947 60.414 61.300 0.101 0.000 1.225 160 I CB 1.646 39.744 38.000 0.164 0.000 1.366 160 I HN 0.034 nan 8.210 nan 0.000 0.466 161 K N 3.705 124.195 120.400 0.149 0.000 2.436 161 K HA 0.207 4.527 4.320 -0.000 0.000 0.275 161 K C 0.317 176.987 176.600 0.117 0.000 0.999 161 K CA -0.079 56.247 56.287 0.065 0.000 0.980 161 K CB 0.653 33.051 32.500 -0.169 0.000 0.919 161 K HN 0.848 nan 8.250 nan 0.000 0.484 162 G N 1.566 110.375 108.800 0.015 0.000 2.467 162 G HA2 0.396 4.356 3.960 -0.000 0.000 0.257 162 G HA3 0.396 4.356 3.960 -0.000 0.000 0.257 162 G C -0.002 174.670 174.900 -0.380 0.000 1.227 162 G CA -0.245 44.630 45.100 -0.376 0.000 0.835 162 G HN 0.717 nan 8.290 nan 0.000 0.556 163 A N 1.503 123.827 122.820 -0.828 0.000 2.594 163 A HA 0.478 4.798 4.320 -0.000 0.000 0.287 163 A C 0.886 178.159 177.584 -0.520 0.000 1.227 163 A CA -0.371 51.360 52.037 -0.511 0.000 0.952 163 A CB 0.005 18.630 19.000 -0.624 0.000 1.161 163 A HN 0.501 nan 8.150 nan 0.000 0.524 164 F N -0.031 119.760 119.950 -0.265 0.000 2.615 164 F HA 0.152 4.679 4.527 -0.000 0.000 0.297 164 F C 1.954 177.647 175.800 -0.178 0.000 1.124 164 F CA 0.597 58.413 58.000 -0.305 0.000 1.451 164 F CB -0.040 38.879 39.000 -0.134 0.000 1.103 164 F HN 0.161 nan 8.300 nan 0.000 0.569 165 R N 0.232 120.781 120.500 0.081 0.000 2.391 165 R HA 0.109 4.449 4.340 -0.000 0.000 0.249 165 R C 0.572 176.980 176.300 0.181 0.000 0.957 165 R CA 0.121 56.300 56.100 0.131 0.000 1.093 165 R CB -0.335 30.019 30.300 0.091 0.000 1.156 165 R HN 0.208 nan 8.270 nan 0.000 0.526 166 T N -1.984 112.665 114.554 0.158 0.000 2.862 166 T HA 0.482 4.832 4.350 -0.000 0.000 0.276 166 T C 0.346 175.123 174.700 0.129 0.000 0.974 166 T CA -0.786 61.403 62.100 0.147 0.000 0.966 166 T CB 1.925 70.947 68.868 0.258 0.000 1.072 166 T HN 0.040 nan 8.240 nan 0.000 0.538 167 R N -0.257 120.224 120.500 -0.032 0.000 2.919 167 R HA 0.771 5.111 4.340 -0.000 0.000 0.260 167 R C -0.588 175.653 176.300 -0.099 0.000 1.067 167 R CA -1.074 55.014 56.100 -0.020 0.000 1.003 167 R CB 1.655 32.007 30.300 0.085 0.000 1.192 167 R HN 0.839 nan 8.270 nan 0.000 0.488 168 I N -1.824 118.801 120.570 0.091 0.000 2.689 168 I HA 0.821 4.991 4.170 -0.000 0.000 0.299 168 I C -0.828 175.555 176.117 0.443 0.000 1.059 168 I CA -1.037 60.402 61.300 0.231 0.000 1.055 168 I CB 2.358 40.357 38.000 -0.002 0.000 1.243 168 I HN 0.576 nan 8.210 nan 0.000 0.425 169 A N 4.724 127.833 122.820 0.481 0.000 2.340 169 A HA 0.947 5.267 4.320 -0.000 0.000 0.331 169 A C -1.221 176.443 177.584 0.133 0.000 1.140 169 A CA -0.476 51.570 52.037 0.015 0.000 0.801 169 A CB 1.051 19.830 19.000 -0.368 0.000 1.234 169 A HN 0.941 nan 8.150 nan 0.000 0.469 170 Y N -1.876 118.403 120.300 -0.035 0.000 2.677 170 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 170 Y C -1.211 174.698 175.900 0.014 0.000 1.196 170 Y CA -1.489 56.628 58.100 0.029 0.000 1.059 170 Y CB 0.738 39.212 38.460 0.024 0.000 1.315 170 Y HN 0.408 nan 8.280 nan 0.000 0.455 171 V N 2.421 122.511 119.914 0.294 0.000 2.435 171 V HA 0.632 4.752 4.120 -0.000 0.000 0.290 171 V C -0.631 175.629 176.094 0.278 0.000 1.030 171 V CA -0.830 61.607 62.300 0.228 0.000 0.881 171 V CB 1.378 33.383 31.823 0.303 0.000 0.983 171 V HN 0.669 nan 8.190 nan 0.000 0.445 172 V N 4.682 124.718 119.914 0.203 0.000 2.448 172 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 172 V C -0.077 176.069 176.094 0.085 0.000 1.025 172 V CA -0.565 61.826 62.300 0.152 0.000 0.859 172 V CB 1.624 33.521 31.823 0.124 0.000 0.988 172 V HN 0.937 nan 8.190 nan 0.000 0.431 173 Q N 3.649 123.467 119.800 0.031 0.000 2.421 173 Q HA 0.340 4.680 4.340 -0.000 0.000 0.242 173 Q C 0.464 176.372 176.000 -0.152 0.000 1.024 173 Q CA -0.478 55.218 55.803 -0.178 0.000 0.891 173 Q CB 1.134 29.795 28.738 -0.128 0.000 1.222 173 Q HN 0.972 nan 8.270 nan 0.000 0.483 180 P HA -0.032 nan 4.420 nan 0.000 0.237 180 P C -0.494 176.556 177.300 -0.416 0.000 1.178 180 P CA 0.955 63.927 63.100 -0.214 0.000 0.766 180 P CB 0.160 31.659 31.700 -0.335 0.000 0.876 181 Y N 0.229 120.572 120.300 0.072 0.000 2.364 181 Y HA 0.460 5.010 4.550 -0.000 0.000 0.340 181 Y C 0.615 176.522 175.900 0.011 0.000 0.975 181 Y CA -0.802 57.331 58.100 0.054 0.000 1.089 181 Y CB 1.909 40.416 38.460 0.078 0.000 1.192 181 Y HN -0.203 nan 8.280 nan 0.000 0.454 182 E N 3.019 123.292 120.200 0.121 0.000 2.256 182 E HA 0.342 4.692 4.350 -0.000 0.000 0.268 182 E C -1.707 174.866 176.600 -0.045 0.000 0.877 182 E CA -1.152 55.249 56.400 0.001 0.000 0.757 182 E CB 2.888 32.568 29.700 -0.034 0.000 1.183 182 E HN 0.399 nan 8.360 nan 0.000 0.418 183 L N 3.547 124.687 121.223 -0.138 0.000 2.265 183 L HA 0.383 4.723 4.340 -0.000 0.000 0.288 183 L C -0.691 175.964 176.870 -0.359 0.000 1.058 183 L CA 0.224 54.895 54.840 -0.281 0.000 0.809 183 L CB 0.290 42.075 42.059 -0.458 0.000 1.179 183 L HN 0.463 nan 8.230 nan 0.000 0.429 184 R N 3.385 123.555 120.500 -0.550 0.000 2.854 184 R HA 0.841 5.181 4.340 -0.000 0.000 0.271 184 R C -1.507 174.208 176.300 -0.975 0.000 0.994 184 R CA -1.086 54.574 56.100 -0.733 0.000 0.945 184 R CB 2.359 32.214 30.300 -0.742 0.000 1.194 184 R HN 0.429 nan 8.270 nan 0.000 0.476 185 V N 0.933 120.275 119.914 -0.954 0.000 2.735 185 V HA 0.560 4.680 4.120 -0.000 0.000 0.310 185 V C -0.515 175.287 176.094 -0.487 0.000 1.061 185 V CA -0.526 61.327 62.300 -0.744 0.000 0.913 185 V CB 2.037 33.364 31.823 -0.827 0.000 1.005 185 V HN 1.040 nan 8.190 nan 0.000 0.428 186 S N 1.457 117.124 115.700 -0.055 0.000 2.671 186 S HA 0.610 5.080 4.470 -0.000 0.000 0.277 186 S C -1.259 173.420 174.600 0.132 0.000 1.165 186 S CA -1.021 57.236 58.200 0.094 0.000 0.822 186 S CB 1.935 65.238 63.200 0.173 0.000 1.150 186 S HN 0.545 nan 8.310 nan 0.000 0.479 187 D N 0.869 121.352 120.400 0.138 0.000 2.362 187 D HA 0.118 4.758 4.640 -0.000 0.000 0.238 187 D C 1.155 177.439 176.300 -0.027 0.000 1.212 187 D CA 0.091 54.157 54.000 0.109 0.000 0.902 187 D CB 0.007 40.892 40.800 0.142 0.000 1.180 187 D HN 0.777 nan 8.370 nan 0.000 0.445 188 Y N 0.417 120.644 120.300 -0.122 0.000 2.315 188 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 188 Y C 1.062 176.839 175.900 -0.204 0.000 1.154 188 Y CA 1.518 59.419 58.100 -0.332 0.000 1.229 188 Y CB -0.331 37.955 38.460 -0.290 0.000 0.980 188 Y HN 0.225 nan 8.280 nan 0.000 0.540 189 D N -0.881 118.930 120.400 -0.982 0.000 2.342 189 D HA 0.212 4.852 4.640 -0.000 0.000 0.221 189 D C 1.762 177.945 176.300 -0.195 0.000 1.101 189 D CA 0.360 53.957 54.000 -0.672 0.000 0.837 189 D CB -0.032 40.368 40.800 -0.667 0.000 0.938 189 D HN 0.562 nan 8.370 nan 0.000 0.508 190 G N -0.727 107.974 108.800 -0.166 0.000 2.195 190 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.246 190 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.246 190 G C -0.044 174.777 174.900 -0.132 0.000 0.984 190 G CA 0.054 45.059 45.100 -0.158 0.000 0.633 190 G HN 0.403 nan 8.290 nan 0.000 0.525 191 Y N 0.091 120.352 120.300 -0.064 0.000 2.298 191 Y HA 0.449 4.999 4.550 -0.000 0.000 0.329 191 Y C 1.531 177.443 175.900 0.021 0.000 1.293 191 Y CA 0.615 58.703 58.100 -0.021 0.000 1.388 191 Y CB 0.441 38.890 38.460 -0.019 0.000 1.309 191 Y HN 0.316 nan 8.280 nan 0.000 0.544 192 N N 0.289 119.101 118.700 0.187 0.000 2.740 192 N HA -0.266 4.474 4.740 -0.000 0.000 0.248 192 N C -0.701 174.921 175.510 0.187 0.000 1.062 192 N CA 0.252 53.385 53.050 0.139 0.000 0.704 192 N CB -0.658 37.893 38.487 0.107 0.000 0.968 192 N HN 0.557 nan 8.380 nan 0.000 0.547 193 Q N 0.975 120.852 119.800 0.128 0.000 2.332 193 Q HA 0.392 4.732 4.340 -0.000 0.000 0.263 193 Q C -0.467 175.631 176.000 0.163 0.000 0.979 193 Q CA -0.137 55.722 55.803 0.093 0.000 0.885 193 Q CB 0.452 29.229 28.738 0.065 0.000 1.218 193 Q HN 0.363 nan 8.270 nan 0.000 0.405 194 F N 0.355 120.291 119.950 -0.024 0.000 2.643 194 F HA 0.672 5.199 4.527 -0.000 0.000 0.314 194 F C -1.647 174.105 175.800 -0.079 0.000 1.096 194 F CA -1.318 56.658 58.000 -0.041 0.000 0.953 194 F CB 0.846 39.831 39.000 -0.026 0.000 1.345 194 F HN 0.137 nan 8.300 nan 0.000 0.468 195 V N 2.532 122.515 119.914 0.115 0.000 2.407 195 V HA 0.250 4.370 4.120 -0.000 0.000 0.278 195 V C 0.449 176.573 176.094 0.050 0.000 1.037 195 V CA -0.413 61.870 62.300 -0.027 0.000 0.900 195 V CB 1.134 32.943 31.823 -0.022 0.000 0.983 195 V HN 0.900 nan 8.190 nan 0.000 0.459 196 V N 3.130 122.999 119.914 -0.076 0.000 2.685 196 V HA 0.138 4.258 4.120 -0.000 0.000 0.244 196 V C 0.343 176.468 176.094 0.051 0.000 1.054 196 V CA 0.978 63.273 62.300 -0.008 0.000 1.076 196 V CB -0.258 31.473 31.823 -0.152 0.000 0.725 196 V HN 0.991 nan 8.190 nan 0.000 0.467 197 H N -0.331 118.653 119.070 -0.143 0.000 3.112 197 H HA 0.584 5.140 4.556 -0.000 0.000 0.347 197 H C -0.755 174.510 175.328 -0.104 0.000 1.188 197 H CA -0.813 55.168 56.048 -0.112 0.000 1.240 197 H CB 1.196 30.892 29.762 -0.110 0.000 1.920 197 H HN 0.074 nan 8.280 nan 0.000 0.535 198 R N 2.698 122.837 120.500 -0.602 0.000 2.445 198 R HA 0.602 4.942 4.340 -0.000 0.000 0.308 198 R C -1.062 174.894 176.300 -0.573 0.000 0.961 198 R CA -0.850 54.972 56.100 -0.464 0.000 0.862 198 R CB 2.049 32.072 30.300 -0.462 0.000 1.144 198 R HN 0.504 nan 8.270 nan 0.000 0.447 199 S N 2.434 118.091 115.700 -0.072 0.000 2.536 199 S HA 0.437 4.907 4.470 -0.000 0.000 0.287 199 S C -2.070 172.773 174.600 0.405 0.000 1.101 199 S CA -1.886 56.416 58.200 0.170 0.000 0.950 199 S CB 1.544 64.863 63.200 0.199 0.000 1.056 199 S HN 0.408 nan 8.310 nan 0.000 0.481 200 P HA 0.047 nan 4.420 nan 0.000 0.225 200 P C -0.220 177.231 177.300 0.252 0.000 1.156 200 P CA 0.807 64.020 63.100 0.190 0.000 0.787 200 P CB 0.221 31.958 31.700 0.061 0.000 0.802 201 Q N -0.648 119.300 119.800 0.246 0.000 2.416 201 Q HA 0.455 4.795 4.340 -0.000 0.000 0.279 201 Q C -2.640 173.251 176.000 -0.181 0.000 1.101 201 Q CA -2.816 53.063 55.803 0.126 0.000 0.830 201 Q CB 0.415 29.237 28.738 0.140 0.000 1.402 201 Q HN -0.065 nan 8.270 nan 0.000 0.445 202 P HA 0.024 nan 4.420 nan 0.000 0.265 202 P C -0.679 176.453 177.300 -0.280 0.000 1.187 202 P CA 0.578 63.075 63.100 -1.006 0.000 0.766 202 P CB 0.386 31.658 31.700 -0.714 0.000 0.820 203 L N 3.464 124.550 121.223 -0.229 0.000 2.342 203 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 203 L C 0.241 177.102 176.870 -0.016 0.000 1.008 203 L CA -0.620 54.248 54.840 0.047 0.000 0.818 203 L CB 1.424 43.538 42.059 0.091 0.000 1.296 203 L HN 0.285 nan 8.230 nan 0.000 0.427 204 M N 0.215 119.755 119.600 -0.100 0.000 2.575 204 M HA 0.321 4.801 4.480 -0.000 0.000 0.284 204 M C -0.143 175.809 176.300 -0.580 0.000 1.253 204 M CA -0.727 54.207 55.300 -0.609 0.000 0.861 204 M CB 2.269 34.599 32.600 -0.451 0.000 1.733 204 M HN 0.515 nan 8.290 nan 0.000 0.462 205 S N 0.658 115.701 115.700 -1.096 0.000 3.405 205 S HA -0.084 4.386 4.470 -0.000 0.000 0.373 205 S C -2.365 172.204 174.600 -0.052 0.000 0.939 205 S CA -0.053 57.925 58.200 -0.371 0.000 1.295 205 S CB -1.928 61.140 63.200 -0.219 0.000 0.919 205 S HN 0.478 nan 8.310 nan 0.000 0.535 206 P HA 0.488 nan 4.420 nan 0.000 0.269 206 P C -0.458 176.893 177.300 0.084 0.000 1.215 206 P CA -0.154 62.960 63.100 0.024 0.000 0.780 206 P CB 0.768 32.401 31.700 -0.110 0.000 0.898 207 A N 2.168 125.056 122.820 0.114 0.000 2.459 207 A HA 0.511 4.831 4.320 -0.000 0.000 0.296 207 A C -1.620 176.157 177.584 0.322 0.000 1.039 207 A CA -0.643 51.556 52.037 0.270 0.000 0.698 207 A CB 0.711 19.910 19.000 0.331 0.000 1.261 207 A HN 0.426 nan 8.150 nan 0.000 0.405 208 W N 2.289 123.751 121.300 0.271 0.000 2.272 208 W HA 0.458 5.118 4.660 -0.000 0.000 0.318 208 W C 1.110 177.555 176.519 -0.123 0.000 1.255 208 W CA 0.453 57.860 57.345 0.103 0.000 1.200 208 W CB 1.489 30.999 29.460 0.082 0.000 1.170 208 W HN 0.824 nan 8.180 nan 0.000 0.549 209 S N 3.722 119.163 115.700 -0.432 0.000 2.572 209 S HA 0.120 4.590 4.470 -0.000 0.000 0.279 209 S C -1.290 173.165 174.600 -0.241 0.000 1.341 209 S CA -1.010 56.574 58.200 -1.027 0.000 1.043 209 S CB 1.137 63.694 63.200 -1.073 0.000 0.887 209 S HN 0.434 nan 8.310 nan 0.000 0.516 210 P HA -0.092 nan 4.420 nan 0.000 0.225 210 P C 0.474 177.754 177.300 -0.032 0.000 1.148 210 P CA 1.169 64.240 63.100 -0.048 0.000 0.779 210 P CB -0.242 31.436 31.700 -0.036 0.000 0.780 211 D N -1.258 119.113 120.400 -0.048 0.000 2.340 211 D HA 0.080 4.720 4.640 -0.000 0.000 0.220 211 D C 1.478 177.799 176.300 0.035 0.000 1.039 211 D CA 0.460 54.457 54.000 -0.006 0.000 0.866 211 D CB -1.114 39.681 40.800 -0.009 0.000 0.913 211 D HN 0.200 nan 8.370 nan 0.000 0.523 212 G N 0.311 109.157 108.800 0.077 0.000 2.166 212 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 212 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 212 G C 1.104 176.196 174.900 0.319 0.000 0.986 212 G CA 1.011 46.246 45.100 0.226 0.000 0.683 212 G HN 0.700 nan 8.290 nan 0.000 0.527 213 S N -1.553 114.245 115.700 0.163 0.000 2.503 213 S HA 0.404 4.874 4.470 -0.000 0.000 0.217 213 S C 0.808 175.466 174.600 0.097 0.000 0.999 213 S CA 1.005 59.281 58.200 0.127 0.000 0.914 213 S CB 0.597 63.832 63.200 0.059 0.000 0.782 213 S HN 0.582 nan 8.310 nan 0.000 0.520 214 K N 0.286 120.712 120.400 0.043 0.000 2.435 214 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 214 K C -1.654 174.911 176.600 -0.060 0.000 0.954 214 K CA -0.602 55.680 56.287 -0.009 0.000 0.820 214 K CB 2.214 34.695 32.500 -0.032 0.000 1.292 214 K HN 0.069 nan 8.250 nan 0.000 0.436 215 L N 1.823 123.030 121.223 -0.026 0.000 2.356 215 L HA 0.599 4.939 4.340 -0.000 0.000 0.277 215 L C -0.536 176.473 176.870 0.233 0.000 0.996 215 L CA -0.916 53.913 54.840 -0.019 0.000 0.822 215 L CB 1.947 43.868 42.059 -0.230 0.000 1.256 215 L HN 0.743 nan 8.230 nan 0.000 0.413 216 A N 3.492 126.527 122.820 0.358 0.000 2.304 216 A HA 0.822 5.142 4.320 -0.000 0.000 0.301 216 A C -1.155 176.533 177.584 0.174 0.000 1.132 216 A CA -0.184 51.953 52.037 0.168 0.000 0.819 216 A CB 0.711 19.725 19.000 0.023 0.000 1.094 216 A HN 0.709 nan 8.150 nan 0.000 0.492 217 Y N -1.718 118.518 120.300 -0.106 0.000 2.713 217 Y HA 0.590 5.140 4.550 0.000 0.000 0.335 217 Y C -1.170 174.633 175.900 -0.162 0.000 1.222 217 Y CA -1.492 56.531 58.100 -0.129 0.000 1.061 217 Y CB 0.626 39.010 38.460 -0.126 0.000 1.314 217 Y HN 0.403 nan 8.280 nan 0.000 0.453 218 V N 1.800 121.721 119.914 0.010 0.000 2.439 218 V HA 0.600 4.720 4.120 -0.000 0.000 0.282 218 V C -0.126 175.992 176.094 0.039 0.000 1.039 218 V CA -0.053 62.185 62.300 -0.102 0.000 0.913 218 V CB 1.128 32.910 31.823 -0.070 0.000 0.983 218 V HN 0.876 nan 8.190 nan 0.000 0.460 219 T N 3.812 118.301 114.554 -0.109 0.000 2.876 219 T HA 0.586 4.936 4.350 -0.000 0.000 0.289 219 T C -0.205 174.421 174.700 -0.124 0.000 1.014 219 T CA -0.291 61.827 62.100 0.030 0.000 0.986 219 T CB 0.869 69.782 68.868 0.075 0.000 1.021 219 T HN 0.392 nan 8.240 nan 0.000 0.458 220 F N 1.678 121.614 119.950 -0.024 0.000 2.639 220 F HA 0.333 4.860 4.527 0.000 0.000 0.302 220 F C 1.945 177.746 175.800 0.002 0.000 1.097 220 F CA -0.365 57.619 58.000 -0.025 0.000 1.294 220 F CB 0.357 39.335 39.000 -0.036 0.000 1.027 220 F HN 0.653 nan 8.300 nan 0.000 0.550 221 E N 0.281 120.571 120.200 0.151 0.000 2.171 221 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 221 E C 2.171 178.820 176.600 0.081 0.000 0.997 221 E CA 1.727 58.209 56.400 0.138 0.000 0.810 221 E CB -0.064 29.739 29.700 0.172 0.000 0.738 221 E HN 0.351 nan 8.360 nan 0.000 0.467 222 S N -1.528 114.186 115.700 0.024 0.000 2.562 222 S HA 0.140 4.610 4.470 -0.000 0.000 0.221 222 S C 1.545 176.153 174.600 0.013 0.000 0.975 222 S CA 0.434 58.633 58.200 -0.003 0.000 0.918 222 S CB 0.723 63.887 63.200 -0.060 0.000 0.772 222 S HN 0.392 nan 8.310 nan 0.000 0.531 223 G N 1.503 110.335 108.800 0.053 0.000 2.201 223 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.212 223 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.212 223 G C 0.033 174.994 174.900 0.101 0.000 0.994 223 G CA -0.171 44.975 45.100 0.076 0.000 0.644 223 G HN 0.924 nan 8.290 nan 0.000 0.508 224 R N -0.539 119.979 120.500 0.030 0.000 2.752 224 R HA 0.702 5.042 4.340 -0.000 0.000 0.271 224 R C 0.097 176.145 176.300 -0.419 0.000 1.026 224 R CA -0.104 55.973 56.100 -0.039 0.000 0.901 224 R CB 0.409 30.680 30.300 -0.047 0.000 1.243 224 R HN 0.789 nan 8.270 nan 0.000 0.463 225 S N 0.234 115.463 115.700 -0.785 0.000 2.562 225 S HA 0.591 5.061 4.470 -0.000 0.000 0.281 225 S C 0.002 174.233 174.600 -0.614 0.000 1.333 225 S CA -0.099 57.400 58.200 -1.168 0.000 1.052 225 S CB 1.192 63.705 63.200 -1.146 0.000 0.884 225 S HN 0.849 nan 8.310 nan 0.000 0.506 226 A N 2.653 125.137 122.820 -0.560 0.000 2.515 226 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 226 A C -0.906 176.416 177.584 -0.437 0.000 1.059 226 A CA -0.952 50.830 52.037 -0.426 0.000 0.698 226 A CB 1.112 19.907 19.000 -0.342 0.000 1.289 226 A HN 0.855 nan 8.150 nan 0.000 0.404 227 L N 2.064 123.026 121.223 -0.435 0.000 2.275 227 L HA 0.661 5.001 4.340 -0.000 0.000 0.288 227 L C -0.113 176.485 176.870 -0.453 0.000 1.046 227 L CA -0.794 53.775 54.840 -0.452 0.000 0.805 227 L CB 1.535 43.283 42.059 -0.517 0.000 1.193 227 L HN 0.704 nan 8.230 nan 0.000 0.426 228 V N 1.660 121.253 119.914 -0.536 0.000 3.001 228 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 228 V C -0.569 175.250 176.094 -0.458 0.000 1.099 228 V CA -0.725 61.261 62.300 -0.524 0.000 0.989 228 V CB 2.412 33.850 31.823 -0.641 0.000 1.040 228 V HN 0.556 nan 8.190 nan 0.000 0.434 229 I N 2.450 122.860 120.570 -0.266 0.000 2.418 229 I HA 0.546 4.716 4.170 -0.000 0.000 0.287 229 I C -0.500 175.586 176.117 -0.052 0.000 1.008 229 I CA -0.322 60.930 61.300 -0.081 0.000 1.104 229 I CB 1.819 39.851 38.000 0.054 0.000 1.264 229 I HN 0.828 nan 8.210 nan 0.000 0.438 230 Q N 4.261 124.081 119.800 0.033 0.000 2.333 230 Q HA 0.420 4.760 4.340 -0.000 0.000 0.267 230 Q C -1.043 174.991 176.000 0.057 0.000 1.012 230 Q CA -0.579 55.257 55.803 0.054 0.000 0.824 230 Q CB 1.970 30.791 28.738 0.138 0.000 1.290 230 Q HN 0.592 nan 8.270 nan 0.000 0.449 231 T N 5.156 119.735 114.554 0.041 0.000 2.761 231 T HA 0.181 4.531 4.350 -0.000 0.000 0.296 231 T C 1.387 176.123 174.700 0.059 0.000 0.934 231 T CA -0.166 61.961 62.100 0.045 0.000 1.091 231 T CB 0.469 69.357 68.868 0.034 0.000 0.896 231 T HN 0.634 nan 8.240 nan 0.000 0.515 232 L N 2.520 123.792 121.223 0.081 0.000 2.046 232 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 232 L C 2.889 179.819 176.870 0.099 0.000 1.077 232 L CA 1.311 56.227 54.840 0.125 0.000 0.747 232 L CB -0.678 41.504 42.059 0.206 0.000 0.896 232 L HN 0.780 nan 8.230 nan 0.000 0.432 233 A N 1.415 124.277 122.820 0.070 0.000 1.883 233 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 233 A C 1.837 179.433 177.584 0.019 0.000 1.186 233 A CA 2.375 54.433 52.037 0.035 0.000 0.624 233 A CB -0.558 18.460 19.000 0.031 0.000 0.822 233 A HN 0.681 nan 8.150 nan 0.000 0.444 234 N N -2.773 115.942 118.700 0.026 0.000 2.171 234 N HA 0.267 5.007 4.740 -0.000 0.000 0.212 234 N C 0.893 176.419 175.510 0.026 0.000 1.184 234 N CA 1.046 54.107 53.050 0.019 0.000 0.888 234 N CB -0.156 38.339 38.487 0.013 0.000 1.038 234 N HN 0.911 nan 8.380 nan 0.000 0.517 235 G N -0.077 108.747 108.800 0.039 0.000 2.155 235 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 235 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 235 G C 0.349 175.266 174.900 0.029 0.000 0.983 235 G CA 0.236 45.363 45.100 0.045 0.000 0.676 235 G HN 0.858 nan 8.290 nan 0.000 0.528 236 A N -0.526 122.305 122.820 0.019 0.000 2.546 236 A HA 0.538 4.858 4.320 -0.000 0.000 0.243 236 A C 0.529 178.108 177.584 -0.008 0.000 1.063 236 A CA 0.896 52.935 52.037 0.005 0.000 0.757 236 A CB 0.617 19.620 19.000 0.004 0.000 0.991 236 A HN 1.257 nan 8.150 nan 0.000 0.503 237 V N 4.242 124.138 119.914 -0.030 0.000 2.604 237 V HA 0.700 4.820 4.120 -0.000 0.000 0.305 237 V C 0.162 176.206 176.094 -0.083 0.000 1.043 237 V CA -0.668 61.591 62.300 -0.068 0.000 0.888 237 V CB 1.595 33.358 31.823 -0.100 0.000 0.995 237 V HN 1.097 nan 8.190 nan 0.000 0.429 238 R N 3.275 123.711 120.500 -0.107 0.000 2.628 238 R HA 0.668 5.008 4.340 -0.000 0.000 0.288 238 R C -0.869 175.329 176.300 -0.169 0.000 0.980 238 R CA -0.764 55.269 56.100 -0.112 0.000 0.891 238 R CB 2.091 32.346 30.300 -0.075 0.000 1.188 238 R HN 0.695 nan 8.270 nan 0.000 0.450 239 Q N 2.272 121.966 119.800 -0.177 0.000 2.261 239 Q HA 0.244 4.584 4.340 -0.000 0.000 0.252 239 Q C 0.265 176.130 176.000 -0.225 0.000 0.915 239 Q CA -0.479 55.187 55.803 -0.229 0.000 0.915 239 Q CB 1.725 30.330 28.738 -0.222 0.000 1.204 239 Q HN 0.725 nan 8.270 nan 0.000 0.421 240 V N 0.019 119.767 119.914 -0.276 0.000 3.572 240 V HA 0.668 4.788 4.120 -0.000 0.000 0.260 240 V C 0.054 175.959 176.094 -0.314 0.000 1.324 240 V CA 0.431 62.575 62.300 -0.260 0.000 1.068 240 V CB 0.483 32.162 31.823 -0.240 0.000 0.837 240 V HN 0.624 nan 8.190 nan 0.000 0.450 241 A N -0.433 122.153 122.820 -0.390 0.000 2.491 241 A HA 0.777 5.097 4.320 -0.000 0.000 0.293 241 A C -0.397 176.946 177.584 -0.402 0.000 1.047 241 A CA 0.387 52.182 52.037 -0.403 0.000 0.735 241 A CB 1.728 20.511 19.000 -0.362 0.000 1.281 241 A HN 0.468 nan 8.150 nan 0.000 0.398 242 S N 2.114 117.521 115.700 -0.489 0.000 2.539 242 S HA 0.493 4.963 4.470 -0.000 0.000 0.185 242 S C -0.786 173.603 174.600 -0.352 0.000 1.181 242 S CA -0.326 57.656 58.200 -0.364 0.000 1.216 242 S CB -0.659 62.349 63.200 -0.320 0.000 1.476 242 S HN 0.492 nan 8.310 nan 0.000 0.395 243 F N 2.312 122.140 119.950 -0.203 0.000 2.435 243 F HA 0.402 4.929 4.527 0.000 0.000 0.316 243 F C -1.736 173.987 175.800 -0.128 0.000 1.220 243 F CA -1.738 56.170 58.000 -0.154 0.000 1.241 243 F CB -0.043 38.857 39.000 -0.167 0.000 1.234 243 F HN 0.207 nan 8.300 nan 0.000 0.569 244 P HA 0.137 nan 4.420 nan 0.000 0.266 244 P C -0.587 176.746 177.300 0.056 0.000 1.195 244 P CA 0.370 63.502 63.100 0.054 0.000 0.768 244 P CB 0.493 32.227 31.700 0.056 0.000 0.838 245 R N -0.905 119.621 120.500 0.044 0.000 4.105 245 R HA -0.223 4.117 4.340 -0.000 0.000 0.308 245 R C 0.172 176.523 176.300 0.085 0.000 0.241 245 R CA 0.057 56.202 56.100 0.074 0.000 1.034 245 R CB -1.654 28.692 30.300 0.077 0.000 1.102 245 R HN 0.629 nan 8.270 nan 0.000 0.510 246 H N 1.752 120.835 119.070 0.021 0.000 2.610 246 H HA 0.330 4.886 4.556 0.000 0.000 0.336 246 H C -0.566 174.754 175.328 -0.014 0.000 1.087 246 H CA 0.092 56.147 56.048 0.011 0.000 1.405 246 H CB 0.602 30.403 29.762 0.064 0.000 1.460 246 H HN 0.257 nan 8.280 nan 0.000 0.538 247 N N 3.583 121.899 118.700 -0.639 0.000 2.483 247 N HA 0.390 5.130 4.740 -0.000 0.000 0.267 247 N C -0.794 174.302 175.510 -0.691 0.000 0.998 247 N CA -0.359 52.412 53.050 -0.465 0.000 0.918 247 N CB 2.080 40.341 38.487 -0.376 0.000 1.215 247 N HN 0.772 nan 8.380 nan 0.000 0.500 248 G N -0.226 108.391 108.800 -0.306 0.000 2.721 248 G HA2 0.583 4.543 3.960 -0.000 0.000 0.296 248 G HA3 0.583 4.543 3.960 -0.000 0.000 0.296 248 G C -0.671 174.283 174.900 0.090 0.000 1.383 248 G CA -0.145 44.897 45.100 -0.096 0.000 0.788 248 G HN 0.540 nan 8.290 nan 0.000 0.500 249 A N 0.036 122.921 122.820 0.108 0.000 2.466 249 A HA -0.046 4.274 4.320 -0.000 0.000 0.295 249 A C -1.739 175.923 177.584 0.130 0.000 1.465 249 A CA 0.828 52.940 52.037 0.125 0.000 0.744 249 A CB -1.753 17.343 19.000 0.160 0.000 1.098 249 A HN 0.646 nan 8.150 nan 0.000 0.402 250 P HA 0.501 nan 4.420 nan 0.000 0.274 250 P C -0.247 177.138 177.300 0.142 0.000 1.231 250 P CA 0.605 63.764 63.100 0.098 0.000 0.790 250 P CB 1.378 33.062 31.700 -0.026 0.000 0.951 251 A N 2.444 125.369 122.820 0.175 0.000 2.456 251 A HA 0.555 4.875 4.320 -0.000 0.000 0.288 251 A C -1.053 176.805 177.584 0.456 0.000 1.042 251 A CA -0.531 51.711 52.037 0.341 0.000 0.738 251 A CB 0.327 19.533 19.000 0.344 0.000 1.266 251 A HN 0.289 nan 8.150 nan 0.000 0.407 252 F N 2.228 122.381 119.950 0.338 0.000 2.443 252 F HA 0.398 4.925 4.527 -0.000 0.000 0.353 252 F C 1.572 177.246 175.800 -0.210 0.000 1.101 252 F CA 0.675 58.763 58.000 0.147 0.000 1.226 252 F CB 1.447 40.502 39.000 0.092 0.000 1.140 252 F HN 0.642 nan 8.300 nan 0.000 0.557 253 S N 3.197 118.545 115.700 -0.586 0.000 2.572 253 S HA 0.174 4.644 4.470 -0.000 0.000 0.279 253 S C -1.971 172.336 174.600 -0.489 0.000 1.341 253 S CA -1.099 56.251 58.200 -1.416 0.000 1.043 253 S CB 1.141 63.393 63.200 -1.580 0.000 0.887 253 S HN 0.391 nan 8.310 nan 0.000 0.516 254 P HA -0.112 nan 4.420 nan 0.000 0.219 254 P C 0.680 177.919 177.300 -0.102 0.000 1.146 254 P CA 1.372 64.398 63.100 -0.123 0.000 0.808 254 P CB -0.139 31.530 31.700 -0.051 0.000 0.779 255 D N -2.225 118.088 120.400 -0.144 0.000 2.340 255 D HA 0.090 4.730 4.640 -0.000 0.000 0.220 255 D C 1.442 177.702 176.300 -0.066 0.000 1.039 255 D CA 0.584 54.533 54.000 -0.085 0.000 0.866 255 D CB -0.988 39.765 40.800 -0.078 0.000 0.913 255 D HN 0.192 nan 8.370 nan 0.000 0.523 256 G N 0.188 108.946 108.800 -0.071 0.000 2.179 256 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 256 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 256 G C 1.164 176.077 174.900 0.022 0.000 0.977 256 G CA 0.937 46.032 45.100 -0.009 0.000 0.641 256 G HN 0.708 nan 8.290 nan 0.000 0.533 257 S N -1.149 114.534 115.700 -0.029 0.000 2.486 257 S HA 0.408 4.878 4.470 -0.000 0.000 0.220 257 S C 0.849 175.461 174.600 0.019 0.000 1.011 257 S CA 1.174 59.373 58.200 -0.003 0.000 0.921 257 S CB 0.477 63.663 63.200 -0.023 0.000 0.785 257 S HN 0.602 nan 8.310 nan 0.000 0.517 258 K N 0.010 120.395 120.400 -0.025 0.000 2.443 258 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 258 K C -2.025 174.626 176.600 0.085 0.000 0.972 258 K CA -0.845 55.461 56.287 0.032 0.000 0.833 258 K CB 2.060 34.571 32.500 0.017 0.000 1.317 258 K HN 0.116 nan 8.250 nan 0.000 0.441 259 L N 1.420 122.743 121.223 0.166 0.000 2.376 259 L HA 0.622 4.962 4.340 -0.000 0.000 0.275 259 L C -1.286 175.783 176.870 0.332 0.000 0.987 259 L CA -0.199 54.725 54.840 0.139 0.000 0.828 259 L CB 1.585 43.595 42.059 -0.081 0.000 1.249 259 L HN 0.825 nan 8.230 nan 0.000 0.409 260 A N 4.351 127.410 122.820 0.399 0.000 2.295 260 A HA 0.924 5.244 4.320 -0.000 0.000 0.318 260 A C -0.975 176.682 177.584 0.122 0.000 1.134 260 A CA -0.259 51.824 52.037 0.077 0.000 0.827 260 A CB 0.546 19.462 19.000 -0.139 0.000 1.136 260 A HN 0.828 nan 8.150 nan 0.000 0.493 261 F N -2.066 117.883 119.950 -0.002 0.000 2.858 261 F HA 0.744 5.271 4.527 -0.000 0.000 0.319 261 F C -0.398 175.417 175.800 0.025 0.000 1.166 261 F CA -0.827 57.168 58.000 -0.010 0.000 0.899 261 F CB 0.976 39.948 39.000 -0.046 0.000 1.332 261 F HN 0.816 nan 8.300 nan 0.000 0.461 262 A N 1.543 124.530 122.820 0.279 0.000 2.337 262 A HA 0.892 5.212 4.320 -0.000 0.000 0.329 262 A C -1.507 176.229 177.584 0.252 0.000 1.146 262 A CA -0.808 51.360 52.037 0.219 0.000 0.800 262 A CB 1.171 20.276 19.000 0.176 0.000 1.220 262 A HN 0.780 nan 8.150 nan 0.000 0.472 263 L N 1.790 123.125 121.223 0.187 0.000 2.386 263 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 263 L C 0.807 177.731 176.870 0.090 0.000 0.993 263 L CA -0.505 54.339 54.840 0.007 0.000 0.819 263 L CB 2.555 44.342 42.059 -0.454 0.000 1.294 263 L HN 0.835 nan 8.230 nan 0.000 0.414 264 S N -0.547 115.208 115.700 0.090 0.000 2.575 264 S HA 0.022 4.492 4.470 -0.000 0.000 0.237 264 S C 1.208 175.839 174.600 0.053 0.000 0.975 264 S CA -0.475 57.781 58.200 0.094 0.000 0.960 264 S CB -0.126 63.146 63.200 0.121 0.000 0.822 264 S HN 0.771 nan 8.310 nan 0.000 0.472 265 K N 1.823 122.226 120.400 0.005 0.000 2.152 265 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 265 K C 1.782 178.390 176.600 0.013 0.000 1.048 265 K CA 2.007 58.293 56.287 -0.003 0.000 0.933 265 K CB -1.438 31.024 32.500 -0.064 0.000 0.721 265 K HN 0.479 nan 8.250 nan 0.000 0.447 266 T N -3.540 111.029 114.554 0.026 0.000 3.113 266 T HA 0.220 4.570 4.350 -0.000 0.000 0.263 266 T C 1.471 176.185 174.700 0.023 0.000 1.143 266 T CA 0.504 62.620 62.100 0.028 0.000 1.090 266 T CB 0.134 69.025 68.868 0.040 0.000 0.922 266 T HN 0.583 nan 8.240 nan 0.000 0.521 267 G N 0.581 109.398 108.800 0.029 0.000 2.284 267 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.201 267 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.201 267 G C 0.190 175.105 174.900 0.026 0.000 0.998 267 G CA 0.094 45.209 45.100 0.025 0.000 0.651 267 G HN 1.472 nan 8.290 nan 0.000 0.489 268 S N -0.668 115.050 115.700 0.030 0.000 2.607 268 S HA 0.752 5.222 4.470 -0.000 0.000 0.273 268 S C -0.478 174.149 174.600 0.046 0.000 1.148 268 S CA -0.912 57.306 58.200 0.029 0.000 0.833 268 S CB 1.830 65.036 63.200 0.011 0.000 1.130 268 S HN 0.783 nan 8.310 nan 0.000 0.470 269 L N 2.595 123.848 121.223 0.050 0.000 2.477 269 L HA 0.363 4.703 4.340 -0.000 0.000 0.272 269 L C 0.250 177.144 176.870 0.040 0.000 1.157 269 L CA 0.139 55.024 54.840 0.074 0.000 0.889 269 L CB -0.088 42.018 42.059 0.078 0.000 1.158 269 L HN 0.620 nan 8.230 nan 0.000 0.473 270 N N 3.441 122.186 118.700 0.075 0.000 2.405 270 N HA 0.547 5.287 4.740 -0.000 0.000 0.285 270 N C -1.021 174.445 175.510 -0.074 0.000 1.262 270 N CA -0.697 52.317 53.050 -0.060 0.000 0.773 270 N CB 2.381 40.782 38.487 -0.143 0.000 1.490 270 N HN 0.308 nan 8.380 nan 0.000 0.486 271 L N 1.609 122.608 121.223 -0.374 0.000 2.326 271 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 271 L C -0.828 175.648 176.870 -0.656 0.000 1.092 271 L CA -0.364 54.223 54.840 -0.422 0.000 0.810 271 L CB 0.212 41.918 42.059 -0.587 0.000 1.153 271 L HN 0.443 nan 8.230 nan 0.000 0.439 272 Y N 1.197 121.141 120.300 -0.593 0.000 2.576 272 Y HA 0.645 5.195 4.550 0.000 0.000 0.346 272 Y C -0.304 175.101 175.900 -0.825 0.000 1.018 272 Y CA -1.040 56.657 58.100 -0.672 0.000 1.050 272 Y CB 2.448 40.470 38.460 -0.731 0.000 1.280 272 Y HN 0.116 nan 8.280 nan 0.000 0.474 273 V N 3.258 122.971 119.914 -0.336 0.000 2.656 273 V HA 0.437 4.557 4.120 -0.000 0.000 0.307 273 V C -0.678 175.421 176.094 0.008 0.000 1.051 273 V CA -0.895 61.308 62.300 -0.161 0.000 0.893 273 V CB 1.963 33.792 31.823 0.010 0.000 0.999 273 V HN 0.800 nan 8.190 nan 0.000 0.426 274 M N 3.234 122.933 119.600 0.165 0.000 2.294 274 M HA 0.542 5.022 4.480 -0.000 0.000 0.335 274 M C -0.716 175.681 176.300 0.161 0.000 1.079 274 M CA -0.515 54.924 55.300 0.232 0.000 0.982 274 M CB 1.388 34.211 32.600 0.372 0.000 1.651 274 M HN 0.804 nan 8.290 nan 0.000 0.437 275 D N 3.889 124.361 120.400 0.120 0.000 2.339 275 D HA 0.163 4.803 4.640 -0.000 0.000 0.256 275 D C 0.851 177.203 176.300 0.087 0.000 1.214 275 D CA -0.039 54.015 54.000 0.091 0.000 0.877 275 D CB 0.684 41.526 40.800 0.070 0.000 1.111 275 D HN 0.735 nan 8.370 nan 0.000 0.478 276 L N 3.609 124.885 121.223 0.087 0.000 2.083 276 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 276 L C 2.373 179.283 176.870 0.066 0.000 1.083 276 L CA 1.172 56.065 54.840 0.088 0.000 0.752 276 L CB -0.466 41.666 42.059 0.122 0.000 0.899 276 L HN 0.576 nan 8.230 nan 0.000 0.433 277 A N 0.251 123.104 122.820 0.055 0.000 1.851 277 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 277 A C 2.512 180.117 177.584 0.036 0.000 1.195 277 A CA 2.392 54.453 52.037 0.041 0.000 0.622 277 A CB -0.772 18.248 19.000 0.034 0.000 0.831 277 A HN 0.507 nan 8.150 nan 0.000 0.444 278 S N -2.494 113.229 115.700 0.040 0.000 2.458 278 S HA 0.364 4.834 4.470 -0.000 0.000 0.223 278 S C 1.579 176.203 174.600 0.039 0.000 1.019 278 S CA 1.243 59.465 58.200 0.036 0.000 0.937 278 S CB -0.117 63.105 63.200 0.037 0.000 0.788 278 S HN 2.050 nan 8.310 nan 0.000 0.511 279 G N 0.657 109.487 108.800 0.051 0.000 2.176 279 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 279 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 279 G C -0.123 174.826 174.900 0.081 0.000 0.979 279 G CA 0.153 45.288 45.100 0.057 0.000 0.641 279 G HN 0.608 nan 8.290 nan 0.000 0.530 280 Q N -0.118 119.729 119.800 0.078 0.000 2.311 280 Q HA 0.502 4.842 4.340 -0.000 0.000 0.272 280 Q C 0.427 176.497 176.000 0.116 0.000 1.012 280 Q CA 0.318 56.173 55.803 0.087 0.000 0.891 280 Q CB 0.735 29.512 28.738 0.065 0.000 1.201 280 Q HN 0.539 nan 8.270 nan 0.000 0.391 281 I N 3.304 123.954 120.570 0.134 0.000 2.377 281 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 281 I C -0.108 176.072 176.117 0.106 0.000 0.987 281 I CA -0.552 60.843 61.300 0.158 0.000 1.185 281 I CB 1.389 39.524 38.000 0.226 0.000 1.341 281 I HN 0.398 nan 8.210 nan 0.000 0.455 282 R N 4.528 125.068 120.500 0.068 0.000 2.599 282 R HA 0.351 4.691 4.340 -0.000 0.000 0.295 282 R C -0.781 175.472 176.300 -0.079 0.000 0.963 282 R CA -0.827 55.277 56.100 0.006 0.000 0.883 282 R CB 2.347 32.637 30.300 -0.018 0.000 1.171 282 R HN 0.563 nan 8.270 nan 0.000 0.450 283 Q N 2.032 121.731 119.800 -0.167 0.000 2.304 283 Q HA 0.126 4.466 4.340 -0.000 0.000 0.260 283 Q C 0.005 175.740 176.000 -0.442 0.000 0.965 283 Q CA -0.152 55.328 55.803 -0.538 0.000 0.898 283 Q CB 1.324 29.761 28.738 -0.502 0.000 1.196 283 Q HN 0.510 nan 8.270 nan 0.000 0.402 284 V N 2.400 121.982 119.914 -0.554 0.000 2.788 284 V HA 0.044 4.164 4.120 -0.000 0.000 0.241 284 V C 0.766 176.631 176.094 -0.382 0.000 1.083 284 V CA 1.367 63.428 62.300 -0.399 0.000 1.103 284 V CB 0.854 32.438 31.823 -0.399 0.000 0.800 284 V HN 0.958 nan 8.190 nan 0.000 0.476 285 T N -1.278 112.992 114.554 -0.474 0.000 2.908 285 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 285 T C -0.346 174.153 174.700 -0.334 0.000 1.034 285 T CA -0.114 61.764 62.100 -0.370 0.000 1.010 285 T CB 2.099 70.716 68.868 -0.419 0.000 1.068 285 T HN 0.336 nan 8.240 nan 0.000 0.481 286 D N -0.010 120.259 120.400 -0.218 0.000 2.556 286 D HA 0.216 4.856 4.640 -0.000 0.000 0.237 286 D C 0.954 177.189 176.300 -0.107 0.000 1.296 286 D CA -0.384 53.516 54.000 -0.166 0.000 0.807 286 D CB -0.371 40.345 40.800 -0.139 0.000 1.084 286 D HN 0.841 nan 8.370 nan 0.000 0.510 287 G N 0.492 109.229 108.800 -0.106 0.000 2.699 287 G HA2 0.046 4.006 3.960 -0.000 0.000 0.246 287 G HA3 0.046 4.006 3.960 -0.000 0.000 0.246 287 G C 0.565 175.434 174.900 -0.052 0.000 1.219 287 G CA -0.644 44.413 45.100 -0.072 0.000 0.866 287 G HN 0.188 nan 8.290 nan 0.000 0.572 288 R N -0.701 119.777 120.500 -0.037 0.000 2.276 288 R HA 0.080 4.420 4.340 -0.000 0.000 0.196 288 R C 1.620 177.907 176.300 -0.021 0.000 0.961 288 R CA 0.587 56.673 56.100 -0.023 0.000 1.024 288 R CB -0.109 30.181 30.300 -0.017 0.000 0.940 288 R HN 0.614 nan 8.270 nan 0.000 0.480 289 S N -0.551 115.130 115.700 -0.032 0.000 2.641 289 S HA 0.158 4.628 4.470 -0.000 0.000 0.261 289 S C -0.209 174.379 174.600 -0.019 0.000 1.257 289 S CA -0.758 57.425 58.200 -0.029 0.000 0.983 289 S CB 0.901 64.069 63.200 -0.053 0.000 0.990 289 S HN 0.165 nan 8.310 nan 0.000 0.572 290 N N 1.205 119.901 118.700 -0.006 0.000 2.421 290 N HA 0.403 5.143 4.740 -0.000 0.000 0.285 290 N C -1.233 174.296 175.510 0.032 0.000 1.027 290 N CA -0.536 52.523 53.050 0.014 0.000 0.918 290 N CB 0.684 39.184 38.487 0.021 0.000 1.152 290 N HN 0.509 nan 8.380 nan 0.000 0.485 291 N N 1.197 119.923 118.700 0.044 0.000 2.461 291 N HA 0.371 5.111 4.740 -0.000 0.000 0.284 291 N C -1.115 174.446 175.510 0.085 0.000 1.049 291 N CA -0.259 52.856 53.050 0.108 0.000 0.889 291 N CB 2.252 40.721 38.487 -0.029 0.000 1.365 291 N HN 0.459 nan 8.380 nan 0.000 0.499 292 T N -0.406 114.252 114.554 0.174 0.000 2.645 292 T HA 0.236 4.586 4.350 -0.000 0.000 0.300 292 T C -1.201 173.603 174.700 0.174 0.000 1.210 292 T CA -0.196 61.985 62.100 0.136 0.000 1.034 292 T CB 0.536 69.484 68.868 0.133 0.000 1.537 292 T HN 0.604 nan 8.240 nan 0.000 0.492 293 E N 0.819 121.109 120.200 0.150 0.000 2.320 293 E HA -0.110 4.240 4.350 -0.000 0.000 0.234 293 E C -2.508 174.174 176.600 0.136 0.000 1.183 293 E CA 0.227 56.717 56.400 0.150 0.000 0.713 293 E CB -1.165 28.625 29.700 0.150 0.000 1.226 293 E HN 0.428 nan 8.360 nan 0.000 0.382 294 P HA 0.052 nan 4.420 nan 0.000 0.271 294 P C -0.194 177.098 177.300 -0.014 0.000 1.218 294 P CA 0.233 63.336 63.100 0.005 0.000 0.780 294 P CB 1.663 33.266 31.700 -0.161 0.000 0.901 295 T N 1.737 116.252 114.554 -0.065 0.000 2.933 295 T HA 0.471 4.821 4.350 -0.000 0.000 0.305 295 T C -1.617 173.027 174.700 -0.094 0.000 1.092 295 T CA -0.525 61.562 62.100 -0.022 0.000 1.008 295 T CB 0.389 69.264 68.868 0.011 0.000 1.102 295 T HN 0.206 nan 8.240 nan 0.000 0.469 296 W N 3.435 124.758 121.300 0.038 0.000 2.316 296 W HA 0.615 5.275 4.660 -0.000 0.000 0.321 296 W C -0.018 176.480 176.519 -0.036 0.000 1.203 296 W CA -0.791 56.596 57.345 0.071 0.000 1.214 296 W CB 0.394 29.915 29.460 0.101 0.000 1.169 296 W HN 0.523 nan 8.180 nan 0.000 0.561 297 F N 3.264 123.392 119.950 0.296 0.000 2.406 297 F HA 0.142 4.669 4.527 -0.000 0.000 0.327 297 F C -0.856 175.059 175.800 0.192 0.000 1.153 297 F CA -1.681 56.428 58.000 0.182 0.000 1.218 297 F CB 0.147 39.228 39.000 0.135 0.000 1.215 297 F HN 0.227 nan 8.300 nan 0.000 0.570 298 P HA -0.188 nan 4.420 nan 0.000 0.220 298 P C 0.587 177.980 177.300 0.155 0.000 1.144 298 P CA 1.377 64.573 63.100 0.160 0.000 0.800 298 P CB -0.112 31.655 31.700 0.112 0.000 0.772 299 D N -2.210 118.314 120.400 0.207 0.000 2.363 299 D HA -0.023 4.617 4.640 -0.000 0.000 0.226 299 D C 0.415 176.799 176.300 0.140 0.000 1.020 299 D CA 0.333 54.421 54.000 0.148 0.000 0.892 299 D CB -0.931 39.948 40.800 0.131 0.000 0.900 299 D HN -0.112 nan 8.370 nan 0.000 0.531 300 S N -0.966 114.844 115.700 0.182 0.000 3.445 300 S HA -0.210 4.260 4.470 -0.000 0.000 0.319 300 S C 0.888 175.656 174.600 0.281 0.000 1.209 300 S CA 1.143 59.376 58.200 0.055 0.000 0.934 300 S CB -1.086 62.008 63.200 -0.177 0.000 0.999 300 S HN 0.465 nan 8.310 nan 0.000 0.582 301 Q N -0.464 119.571 119.800 0.393 0.000 2.342 301 Q HA 0.279 4.619 4.340 -0.000 0.000 0.261 301 Q C 0.250 176.420 176.000 0.283 0.000 0.841 301 Q CA 0.283 56.273 55.803 0.312 0.000 0.969 301 Q CB 0.273 29.100 28.738 0.149 0.000 1.136 301 Q HN 0.561 nan 8.270 nan 0.000 0.528 302 N N 0.832 119.711 118.700 0.299 0.000 2.361 302 N HA 0.513 5.253 4.740 -0.000 0.000 0.302 302 N C -0.807 174.884 175.510 0.301 0.000 1.074 302 N CA -0.218 52.924 53.050 0.154 0.000 0.850 302 N CB 2.071 40.469 38.487 -0.147 0.000 1.228 302 N HN -0.016 nan 8.380 nan 0.000 0.491 303 L N 1.027 122.333 121.223 0.139 0.000 2.354 303 L HA 0.723 5.063 4.340 -0.000 0.000 0.269 303 L C 0.044 177.157 176.870 0.405 0.000 1.005 303 L CA -0.943 53.943 54.840 0.076 0.000 0.819 303 L CB 1.881 43.764 42.059 -0.293 0.000 1.311 303 L HN 0.447 nan 8.230 nan 0.000 0.423 304 A N 2.249 125.269 122.820 0.334 0.000 2.320 304 A HA 0.954 5.274 4.320 -0.000 0.000 0.334 304 A C -0.950 176.801 177.584 0.279 0.000 1.147 304 A CA -0.325 51.890 52.037 0.297 0.000 0.820 304 A CB 1.063 20.108 19.000 0.074 0.000 1.218 304 A HN 0.655 nan 8.150 nan 0.000 0.482 305 F N -1.614 118.363 119.950 0.045 0.000 2.817 305 F HA 0.707 5.234 4.527 0.000 0.000 0.317 305 F C -0.614 175.228 175.800 0.070 0.000 1.168 305 F CA -0.810 57.201 58.000 0.019 0.000 0.911 305 F CB 1.051 40.032 39.000 -0.032 0.000 1.337 305 F HN 0.391 nan 8.300 nan 0.000 0.464 306 T N 1.310 115.937 114.554 0.122 0.000 2.824 306 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 306 T C -0.891 173.861 174.700 0.087 0.000 0.995 306 T CA -0.639 61.480 62.100 0.032 0.000 1.009 306 T CB 1.417 70.327 68.868 0.070 0.000 0.955 306 T HN 0.798 nan 8.240 nan 0.000 0.452 307 S N 0.843 116.537 115.700 -0.009 0.000 2.569 307 S HA 0.455 4.925 4.470 -0.000 0.000 0.280 307 S C -0.615 173.973 174.600 -0.020 0.000 1.111 307 S CA -0.836 57.330 58.200 -0.058 0.000 0.887 307 S CB 1.232 64.179 63.200 -0.422 0.000 1.095 307 S HN 0.788 nan 8.310 nan 0.000 0.476 308 D N 1.831 122.217 120.400 -0.022 0.000 2.388 308 D HA 0.028 4.668 4.640 -0.000 0.000 0.221 308 D C 1.347 177.638 176.300 -0.015 0.000 1.133 308 D CA -0.145 53.853 54.000 -0.002 0.000 0.831 308 D CB -0.180 40.623 40.800 0.005 0.000 0.962 308 D HN 0.705 nan 8.370 nan 0.000 0.502 309 Q N 0.257 120.019 119.800 -0.064 0.000 2.226 309 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 309 Q C 1.424 177.435 176.000 0.017 0.000 0.975 309 Q CA 1.512 57.283 55.803 -0.054 0.000 0.866 309 Q CB -0.188 28.465 28.738 -0.141 0.000 0.915 309 Q HN 0.214 nan 8.270 nan 0.000 0.440 310 A N -0.129 122.731 122.820 0.066 0.000 2.345 310 A HA 0.570 4.890 4.320 -0.000 0.000 0.225 310 A C 1.129 178.739 177.584 0.043 0.000 1.243 310 A CA 0.526 52.608 52.037 0.074 0.000 0.875 310 A CB 0.087 19.144 19.000 0.096 0.000 0.929 310 A HN 0.672 nan 8.150 nan 0.000 0.502 311 G N -0.114 108.704 108.800 0.030 0.000 2.591 311 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.226 311 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.226 311 G C 0.039 174.949 174.900 0.016 0.000 1.598 311 G CA -0.351 44.761 45.100 0.020 0.000 1.349 311 G HN 0.512 nan 8.290 nan 0.000 0.493 312 R N 2.062 122.569 120.500 0.012 0.000 2.594 312 R HA 0.425 4.765 4.340 -0.000 0.000 0.272 312 R C -2.301 174.002 176.300 0.005 0.000 1.074 312 R CA -1.033 55.070 56.100 0.005 0.000 1.105 312 R CB 0.254 30.553 30.300 -0.001 0.000 1.008 312 R HN 0.228 nan 8.270 nan 0.000 0.472 313 P HA -0.102 nan 4.420 nan 0.000 0.264 313 P C -0.767 176.526 177.300 -0.012 0.000 1.183 313 P CA 0.679 63.785 63.100 0.011 0.000 0.763 313 P CB 0.644 32.349 31.700 0.009 0.000 0.807 314 Q N 0.851 120.655 119.800 0.008 0.000 2.553 314 Q HA 0.484 4.824 4.340 -0.000 0.000 0.293 314 Q C -1.047 174.898 176.000 -0.091 0.000 1.038 314 Q CA -0.969 54.771 55.803 -0.105 0.000 0.777 314 Q CB 1.949 30.539 28.738 -0.246 0.000 1.487 314 Q HN 0.074 nan 8.270 nan 0.000 0.426 315 V N 1.530 121.287 119.914 -0.262 0.000 2.439 315 V HA 0.438 4.558 4.120 -0.000 0.000 0.282 315 V C -0.936 174.866 176.094 -0.487 0.000 1.039 315 V CA -0.305 61.841 62.300 -0.258 0.000 0.913 315 V CB 0.506 32.215 31.823 -0.190 0.000 0.983 315 V HN 0.574 nan 8.190 nan 0.000 0.460 316 Y N 2.694 122.621 120.300 -0.621 0.000 2.598 316 Y HA 0.611 5.161 4.550 0.000 0.000 0.340 316 Y C 0.109 175.777 175.900 -0.387 0.000 1.038 316 Y CA -0.915 56.822 58.100 -0.604 0.000 1.100 316 Y CB 2.133 40.024 38.460 -0.948 0.000 1.281 316 Y HN 0.433 nan 8.280 nan 0.000 0.488 317 K N 1.363 121.800 120.400 0.061 0.000 2.316 317 K HA 0.783 5.103 4.320 -0.000 0.000 0.251 317 K C -2.164 174.578 176.600 0.237 0.000 0.934 317 K CA -0.770 55.633 56.287 0.193 0.000 0.802 317 K CB 2.250 34.793 32.500 0.071 0.000 1.171 317 K HN 0.517 nan 8.250 nan 0.000 0.426 318 V N 3.619 123.675 119.914 0.236 0.000 2.932 318 V HA 0.314 4.434 4.120 -0.000 0.000 0.307 318 V C -1.399 174.704 176.094 0.015 0.000 1.147 318 V CA -0.958 61.419 62.300 0.128 0.000 0.951 318 V CB 2.050 33.957 31.823 0.140 0.000 1.031 318 V HN 0.959 nan 8.190 nan 0.000 0.426 319 N N 4.865 123.557 118.700 -0.015 0.000 2.488 319 N HA 0.216 4.956 4.740 -0.000 0.000 0.274 319 N C 1.295 176.784 175.510 -0.035 0.000 1.111 319 N CA 0.022 53.060 53.050 -0.020 0.000 0.974 319 N CB 1.497 39.974 38.487 -0.018 0.000 1.089 319 N HN 0.844 nan 8.380 nan 0.000 0.465 320 I N 1.288 121.846 120.570 -0.020 0.000 2.614 320 I HA -0.143 4.027 4.170 -0.000 0.000 0.258 320 I C 0.482 176.578 176.117 -0.034 0.000 1.189 320 I CA 1.246 62.517 61.300 -0.048 0.000 1.462 320 I CB -0.195 37.814 38.000 0.016 0.000 1.092 320 I HN 0.384 nan 8.210 nan 0.000 0.442 321 N N 0.954 119.651 118.700 -0.005 0.000 2.336 321 N HA 0.349 5.089 4.740 -0.000 0.000 0.189 321 N C 0.282 175.780 175.510 -0.020 0.000 1.113 321 N CA 0.447 53.493 53.050 -0.007 0.000 0.858 321 N CB 0.837 39.332 38.487 0.013 0.000 0.970 321 N HN 0.589 nan 8.380 nan 0.000 0.471 322 G N -1.072 107.712 108.800 -0.028 0.000 2.404 322 G HA2 0.475 4.435 3.960 -0.000 0.000 0.298 322 G HA3 0.475 4.435 3.960 -0.000 0.000 0.298 322 G C -0.744 174.140 174.900 -0.026 0.000 1.577 322 G CA -0.243 44.840 45.100 -0.029 0.000 0.847 322 G HN 0.316 nan 8.290 nan 0.000 0.598 323 G N -1.118 107.667 108.800 -0.025 0.000 2.663 323 G HA2 0.525 4.485 3.960 -0.000 0.000 0.686 323 G HA3 0.525 4.485 3.960 -0.000 0.000 0.686 323 G C 0.195 175.089 174.900 -0.010 0.000 1.246 323 G CA 0.418 45.510 45.100 -0.012 0.000 0.795 323 G HN 2.379 nan 8.290 nan 0.000 0.627 324 A N 1.634 124.459 122.820 0.009 0.000 2.322 324 A HA 0.854 5.174 4.320 -0.000 0.000 0.269 324 A C -1.362 176.265 177.584 0.071 0.000 1.094 324 A CA -0.679 51.373 52.037 0.025 0.000 0.807 324 A CB -0.001 19.018 19.000 0.031 0.000 1.047 324 A HN 0.773 nan 8.150 nan 0.000 0.487 325 P HA 0.200 nan 4.420 nan 0.000 0.269 325 P C -0.731 176.722 177.300 0.254 0.000 1.215 325 P CA -0.116 63.128 63.100 0.239 0.000 0.780 325 P CB 0.437 32.344 31.700 0.346 0.000 0.898 326 Q N 1.878 121.823 119.800 0.241 0.000 2.330 326 Q HA 0.274 4.614 4.340 -0.000 0.000 0.269 326 Q C -0.437 175.553 176.000 -0.016 0.000 1.022 326 Q CA -0.974 54.919 55.803 0.150 0.000 0.796 326 Q CB 1.279 30.068 28.738 0.084 0.000 1.271 326 Q HN 0.307 nan 8.270 nan 0.000 0.450 327 R N 4.282 124.633 120.500 -0.247 0.000 2.489 327 R HA 0.076 4.416 4.340 -0.000 0.000 0.287 327 R C 0.724 176.691 176.300 -0.555 0.000 1.053 327 R CA 0.489 56.017 56.100 -0.952 0.000 1.036 327 R CB 0.201 29.836 30.300 -1.109 0.000 0.966 327 R HN 0.822 nan 8.270 nan 0.000 0.432 328 I N -0.163 120.026 120.570 -0.635 0.000 4.227 328 I HA 0.212 4.382 4.170 -0.000 0.000 0.334 328 I C -0.208 175.657 176.117 -0.419 0.000 1.341 328 I CA -0.593 60.523 61.300 -0.307 0.000 1.123 328 I CB 0.906 38.850 38.000 -0.093 0.000 1.097 328 I HN 0.425 nan 8.210 nan 0.000 0.399 329 T N -2.788 111.327 114.554 -0.733 0.000 2.758 329 T HA 0.410 4.760 4.350 -0.000 0.000 0.285 329 T C -0.577 173.639 174.700 -0.806 0.000 0.981 329 T CA -0.475 61.301 62.100 -0.541 0.000 0.965 329 T CB 1.007 69.672 68.868 -0.339 0.000 0.927 329 T HN 0.442 nan 8.240 nan 0.000 0.448 330 W N 0.338 121.590 121.300 -0.079 0.000 2.865 330 W HA 0.311 4.971 4.660 0.000 0.000 0.300 330 W C 0.662 177.155 176.519 -0.042 0.000 1.096 330 W CA -0.577 56.730 57.345 -0.063 0.000 1.524 330 W CB 0.617 30.044 29.460 -0.055 0.000 0.991 330 W HN 0.487 nan 8.180 nan 0.000 0.571 331 E N 0.591 120.864 120.200 0.122 0.000 2.283 331 E HA 0.487 4.837 4.350 -0.000 0.000 0.271 331 E C 0.857 177.474 176.600 0.028 0.000 1.031 331 E CA 0.603 57.049 56.400 0.076 0.000 0.868 331 E CB 1.015 30.751 29.700 0.060 0.000 1.094 331 E HN 0.087 nan 8.360 nan 0.000 0.401 332 G N 1.394 110.210 108.800 0.028 0.000 2.553 332 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 332 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 332 G C 0.477 175.382 174.900 0.010 0.000 1.277 332 G CA 0.333 45.440 45.100 0.011 0.000 0.910 332 G HN 0.700 nan 8.290 nan 0.000 0.576 333 S N -1.454 114.244 115.700 -0.003 0.000 2.589 333 S HA 0.530 5.000 4.470 -0.000 0.000 0.235 333 S C 0.466 175.055 174.600 -0.019 0.000 1.051 333 S CA 1.248 59.446 58.200 -0.004 0.000 0.978 333 S CB 0.971 64.171 63.200 0.000 0.000 0.929 333 S HN 1.280 nan 8.310 nan 0.000 0.523 334 Q N 0.386 120.169 119.800 -0.029 0.000 2.386 334 Q HA 0.500 4.840 4.340 -0.000 0.000 0.274 334 Q C -2.277 173.695 176.000 -0.047 0.000 1.011 334 Q CA -0.607 55.174 55.803 -0.037 0.000 0.867 334 Q CB 1.417 30.141 28.738 -0.024 0.000 1.409 334 Q HN 0.301 nan 8.270 nan 0.000 0.395 335 N N 2.867 121.531 118.700 -0.060 0.000 2.324 335 N HA 0.363 5.103 4.740 -0.000 0.000 0.285 335 N C -1.830 173.649 175.510 -0.051 0.000 1.076 335 N CA -0.380 52.632 53.050 -0.064 0.000 0.864 335 N CB 2.343 40.769 38.487 -0.103 0.000 1.632 335 N HN 0.722 nan 8.380 nan 0.000 0.478 336 Q N -0.293 119.490 119.800 -0.028 0.000 2.702 336 Q HA 0.290 4.630 4.340 -0.000 0.000 0.289 336 Q C -1.687 174.324 176.000 0.019 0.000 0.923 336 Q CA -0.658 55.143 55.803 -0.003 0.000 0.787 336 Q CB 1.430 30.175 28.738 0.012 0.000 1.476 336 Q HN 0.309 nan 8.270 nan 0.000 0.402 337 D N -0.321 120.105 120.400 0.045 0.000 2.956 337 D HA -0.154 4.486 4.640 -0.000 0.000 0.240 337 D C -1.013 175.325 176.300 0.062 0.000 1.141 337 D CA 1.306 55.351 54.000 0.075 0.000 0.820 337 D CB -0.870 39.986 40.800 0.093 0.000 0.988 337 D HN 0.876 nan 8.370 nan 0.000 0.417 338 A N 1.627 124.471 122.820 0.040 0.000 2.304 338 A HA 0.547 4.867 4.320 -0.000 0.000 0.271 338 A C 0.126 177.721 177.584 0.018 0.000 1.091 338 A CA -0.227 51.818 52.037 0.014 0.000 0.812 338 A CB 1.070 20.053 19.000 -0.028 0.000 1.056 338 A HN 0.330 nan 8.150 nan 0.000 0.489 339 D N 0.663 121.059 120.400 -0.007 0.000 2.788 339 D HA 0.442 5.082 4.640 -0.000 0.000 0.247 339 D C -1.228 174.991 176.300 -0.134 0.000 1.236 339 D CA -0.186 53.797 54.000 -0.029 0.000 0.898 339 D CB 1.760 42.581 40.800 0.036 0.000 1.401 339 D HN 0.203 nan 8.370 nan 0.000 0.549 340 V N 3.221 122.995 119.914 -0.233 0.000 2.465 340 V HA 0.332 4.452 4.120 -0.000 0.000 0.279 340 V C 0.897 176.756 176.094 -0.391 0.000 1.045 340 V CA -0.774 61.294 62.300 -0.386 0.000 0.938 340 V CB 1.182 32.618 31.823 -0.645 0.000 0.986 340 V HN 0.722 nan 8.190 nan 0.000 0.467 341 S N 3.295 118.631 115.700 -0.608 0.000 2.559 341 S HA -0.018 4.452 4.470 -0.000 0.000 0.282 341 S C 1.476 175.865 174.600 -0.352 0.000 1.336 341 S CA 0.118 57.919 58.200 -0.665 0.000 1.037 341 S CB 0.654 63.113 63.200 -1.234 0.000 0.853 341 S HN 1.135 nan 8.310 nan 0.000 0.523 342 S N 0.357 115.900 115.700 -0.262 0.000 2.469 342 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 342 S C 0.998 175.554 174.600 -0.074 0.000 0.998 342 S CA 0.893 59.011 58.200 -0.138 0.000 0.957 342 S CB -0.675 62.447 63.200 -0.129 0.000 0.764 342 S HN 0.929 nan 8.310 nan 0.000 0.514 343 D N -0.085 120.259 120.400 -0.093 0.000 2.349 343 D HA 0.247 4.887 4.640 -0.000 0.000 0.214 343 D C 1.437 177.734 176.300 -0.005 0.000 1.063 343 D CA 0.525 54.512 54.000 -0.020 0.000 0.847 343 D CB -0.696 40.112 40.800 0.014 0.000 0.933 343 D HN 0.519 nan 8.370 nan 0.000 0.513 344 G N 1.070 109.832 108.800 -0.063 0.000 2.168 344 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.263 344 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.263 344 G C 1.071 175.995 174.900 0.040 0.000 0.977 344 G CA 0.685 45.793 45.100 0.012 0.000 0.659 344 G HN 0.460 nan 8.290 nan 0.000 0.533 345 K N -0.995 119.415 120.400 0.016 0.000 2.228 345 K HA 0.303 4.623 4.320 -0.000 0.000 0.202 345 K C 0.893 177.635 176.600 0.235 0.000 1.051 345 K CA 1.321 57.693 56.287 0.141 0.000 0.960 345 K CB 0.059 32.688 32.500 0.215 0.000 0.743 345 K HN 0.820 nan 8.250 nan 0.000 0.458 346 F N -0.781 119.179 119.950 0.015 0.000 2.779 346 F HA 0.478 5.005 4.527 0.000 0.000 0.316 346 F C -1.283 174.496 175.800 -0.035 0.000 1.164 346 F CA -1.705 56.296 58.000 0.000 0.000 0.924 346 F CB 0.972 39.969 39.000 -0.005 0.000 1.348 346 F HN -0.257 nan 8.300 nan 0.000 0.467 347 M N 2.167 121.861 119.600 0.157 0.000 2.593 347 M HA 0.857 5.337 4.480 -0.000 0.000 0.290 347 M C -1.662 174.746 176.300 0.181 0.000 1.244 347 M CA -1.096 54.214 55.300 0.015 0.000 0.857 347 M CB 2.413 34.970 32.600 -0.073 0.000 1.738 347 M HN 0.893 nan 8.290 nan 0.000 0.461 348 V N 0.603 120.584 119.914 0.112 0.000 2.881 348 V HA 0.914 5.034 4.120 -0.000 0.000 0.316 348 V C -0.415 175.708 176.094 0.049 0.000 1.070 348 V CA -0.665 61.702 62.300 0.111 0.000 0.976 348 V CB 1.764 33.668 31.823 0.134 0.000 1.038 348 V HN 1.190 nan 8.190 nan 0.000 0.446 349 M N 1.493 121.110 119.600 0.029 0.000 2.949 349 M HA 0.731 5.211 4.480 -0.000 0.000 0.270 349 M C -1.876 174.422 176.300 -0.004 0.000 1.221 349 M CA -0.831 54.476 55.300 0.012 0.000 0.818 349 M CB 1.896 34.493 32.600 -0.004 0.000 1.635 349 M HN 0.350 nan 8.290 nan 0.000 0.492 350 V N 1.619 121.532 119.914 -0.003 0.000 2.364 350 V HA 0.557 4.676 4.120 -0.000 0.000 0.272 350 V C -0.145 175.935 176.094 -0.023 0.000 1.036 350 V CA -0.148 62.142 62.300 -0.016 0.000 0.880 350 V CB 0.972 32.792 31.823 -0.004 0.000 0.991 350 V HN 0.797 nan 8.190 nan 0.000 0.460 351 S N 3.653 119.338 115.700 -0.026 0.000 2.513 351 S HA 0.763 5.233 4.470 -0.000 0.000 0.299 351 S C -0.185 174.396 174.600 -0.033 0.000 1.087 351 S CA -0.423 57.761 58.200 -0.026 0.000 1.012 351 S CB 1.702 64.894 63.200 -0.014 0.000 1.044 351 S HN 0.758 nan 8.310 nan 0.000 0.485 358 H N 0.705 119.726 119.070 -0.082 0.000 2.990 358 H HA 0.457 5.013 4.556 -0.000 0.000 0.343 358 H C -0.543 174.691 175.328 -0.158 0.000 1.270 358 H CA -0.747 55.221 56.048 -0.133 0.000 1.118 358 H CB 1.367 31.045 29.762 -0.139 0.000 1.861 358 H HN 0.438 nan 8.280 nan 0.000 0.544 359 I N 1.374 121.879 120.570 -0.109 0.000 2.496 359 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 359 I C 0.824 176.884 176.117 -0.096 0.000 1.080 359 I CA 0.059 61.251 61.300 -0.180 0.000 1.404 359 I CB -0.052 37.699 38.000 -0.414 0.000 1.403 359 I HN 0.525 nan 8.210 nan 0.000 0.539 360 A N 7.030 129.820 122.820 -0.050 0.000 2.527 360 A HA 0.718 5.038 4.320 -0.000 0.000 0.293 360 A C -0.556 177.027 177.584 -0.002 0.000 1.117 360 A CA -0.804 51.216 52.037 -0.029 0.000 0.723 360 A CB 2.042 21.035 19.000 -0.013 0.000 1.313 360 A HN 0.678 nan 8.150 nan 0.000 0.411 361 K N 0.866 121.264 120.400 -0.004 0.000 2.292 361 K HA 0.525 4.845 4.320 -0.000 0.000 0.257 361 K C -0.990 175.631 176.600 0.035 0.000 0.940 361 K CA -0.304 56.002 56.287 0.032 0.000 0.811 361 K CB 1.477 33.933 32.500 -0.074 0.000 1.120 361 K HN 0.769 nan 8.250 nan 0.000 0.428 362 Q N 3.640 123.496 119.800 0.094 0.000 2.325 362 Q HA 0.126 4.466 4.340 -0.000 0.000 0.270 362 Q C -1.279 174.802 176.000 0.134 0.000 1.020 362 Q CA -0.776 55.075 55.803 0.081 0.000 0.785 362 Q CB 1.497 30.271 28.738 0.060 0.000 1.259 362 Q HN 0.636 nan 8.270 nan 0.000 0.452 363 D N 4.403 124.864 120.400 0.101 0.000 2.371 363 D HA 0.040 4.680 4.640 -0.000 0.000 0.256 363 D C 0.712 177.090 176.300 0.129 0.000 1.193 363 D CA 0.220 54.296 54.000 0.127 0.000 0.881 363 D CB 1.057 41.898 40.800 0.069 0.000 1.143 363 D HN 0.744 nan 8.370 nan 0.000 0.473 364 L N 3.470 124.787 121.223 0.157 0.000 2.240 364 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 364 L C 2.396 179.338 176.870 0.120 0.000 1.106 364 L CA 0.659 55.588 54.840 0.147 0.000 0.793 364 L CB -0.126 42.044 42.059 0.186 0.000 0.927 364 L HN 0.443 nan 8.230 nan 0.000 0.446 365 A N -0.957 121.926 122.820 0.106 0.000 1.898 365 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 365 A C 2.388 180.010 177.584 0.062 0.000 1.183 365 A CA 2.063 54.147 52.037 0.078 0.000 0.622 365 A CB -0.545 18.497 19.000 0.071 0.000 0.824 365 A HN 0.291 nan 8.150 nan 0.000 0.444 366 T N -2.770 111.820 114.554 0.061 0.000 3.037 366 T HA 0.355 4.705 4.350 -0.000 0.000 0.252 366 T C 1.308 176.038 174.700 0.051 0.000 1.073 366 T CA 1.487 63.614 62.100 0.045 0.000 1.091 366 T CB -0.170 68.718 68.868 0.033 0.000 0.935 366 T HN 1.525 nan 8.240 nan 0.000 0.488 367 G N 0.327 109.169 108.800 0.069 0.000 2.195 367 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.246 367 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.246 367 G C 0.496 175.436 174.900 0.067 0.000 0.984 367 G CA 0.097 45.247 45.100 0.083 0.000 0.633 367 G HN 0.950 nan 8.290 nan 0.000 0.525 368 G N -0.442 108.386 108.800 0.047 0.000 2.380 368 G HA2 0.545 4.505 3.960 -0.000 0.000 0.242 368 G HA3 0.545 4.505 3.960 -0.000 0.000 0.242 368 G C -0.069 174.846 174.900 0.025 0.000 1.298 368 G CA 0.556 45.673 45.100 0.029 0.000 0.878 368 G HN 1.029 nan 8.290 nan 0.000 0.542 369 V N 2.344 122.269 119.914 0.017 0.000 2.555 369 V HA 0.519 4.639 4.120 -0.000 0.000 0.302 369 V C -0.013 176.075 176.094 -0.010 0.000 1.038 369 V CA -0.665 61.641 62.300 0.009 0.000 0.887 369 V CB 1.727 33.559 31.823 0.016 0.000 0.991 369 V HN 0.855 nan 8.190 nan 0.000 0.434 370 Q N 2.853 122.638 119.800 -0.025 0.000 2.285 370 Q HA 0.564 4.904 4.340 -0.000 0.000 0.269 370 Q C -1.683 174.290 176.000 -0.046 0.000 1.030 370 Q CA -0.533 55.246 55.803 -0.041 0.000 0.788 370 Q CB 2.355 31.056 28.738 -0.063 0.000 1.266 370 Q HN 0.580 nan 8.270 nan 0.000 0.438 371 V N 6.186 126.072 119.914 -0.048 0.000 2.508 371 V HA 0.069 4.189 4.120 -0.000 0.000 0.281 371 V C 0.984 177.019 176.094 -0.097 0.000 1.041 371 V CA 0.320 62.583 62.300 -0.062 0.000 1.016 371 V CB 0.898 32.687 31.823 -0.057 0.000 0.984 371 V HN 0.889 nan 8.190 nan 0.000 0.478 372 L N 3.312 124.468 121.223 -0.112 0.000 2.362 372 L HA 0.155 4.495 4.340 -0.000 0.000 0.204 372 L C 1.269 178.046 176.870 -0.155 0.000 1.060 372 L CA 0.474 55.245 54.840 -0.115 0.000 0.827 372 L CB 0.184 42.189 42.059 -0.089 0.000 1.027 372 L HN 0.781 nan 8.230 nan 0.000 0.474 373 S N -1.301 114.260 115.700 -0.232 0.000 2.681 373 S HA 0.423 4.893 4.470 -0.000 0.000 0.299 373 S C 0.461 174.773 174.600 -0.480 0.000 1.113 373 S CA 0.013 58.062 58.200 -0.251 0.000 1.013 373 S CB 1.869 64.881 63.200 -0.314 0.000 1.076 373 S HN 0.174 nan 8.310 nan 0.000 0.534 374 S N -1.009 114.465 115.700 -0.377 0.000 2.787 374 S HA 0.207 4.677 4.470 -0.000 0.000 0.255 374 S C 0.729 175.134 174.600 -0.325 0.000 1.051 374 S CA 0.070 57.957 58.200 -0.522 0.000 1.124 374 S CB -0.819 62.189 63.200 -0.320 0.000 1.104 374 S HN 1.013 nan 8.310 nan 0.000 0.623 375 T N 0.690 115.166 114.554 -0.131 0.000 2.698 375 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 375 T C -0.194 174.380 174.700 -0.211 0.000 1.007 375 T CA -0.229 61.812 62.100 -0.098 0.000 0.980 375 T CB -0.100 68.856 68.868 0.147 0.000 1.036 375 T HN 0.134 nan 8.240 nan 0.000 0.526 376 F N 0.022 120.056 119.950 0.141 0.000 2.432 376 F HA 0.556 5.083 4.527 -0.000 0.000 0.329 376 F C 0.869 176.709 175.800 0.067 0.000 1.076 376 F CA -1.426 56.624 58.000 0.084 0.000 1.018 376 F CB 0.789 39.816 39.000 0.045 0.000 1.201 376 F HN 0.523 nan 8.300 nan 0.000 0.489 377 L N 0.950 122.292 121.223 0.199 0.000 3.843 377 L HA -0.249 4.091 4.340 -0.000 0.000 0.411 377 L C -0.954 175.980 176.870 0.107 0.000 1.205 377 L CA -0.043 54.865 54.840 0.113 0.000 0.945 377 L CB -1.845 40.275 42.059 0.102 0.000 1.929 377 L HN 0.591 nan 8.230 nan 0.000 0.934 378 D N 2.103 122.568 120.400 0.109 0.000 2.487 378 D HA 0.314 4.954 4.640 -0.000 0.000 0.243 378 D C 0.602 176.962 176.300 0.101 0.000 1.154 378 D CA 0.885 54.979 54.000 0.157 0.000 0.876 378 D CB 0.675 41.507 40.800 0.054 0.000 1.161 378 D HN 0.385 nan 8.370 nan 0.000 0.478 379 E N -0.730 119.570 120.200 0.166 0.000 2.433 379 E HA 0.306 4.656 4.350 -0.000 0.000 0.278 379 E C -0.686 175.995 176.600 0.136 0.000 0.976 379 E CA -1.001 55.456 56.400 0.095 0.000 0.793 379 E CB 1.606 31.322 29.700 0.026 0.000 1.311 379 E HN 0.392 nan 8.360 nan 0.000 0.460 380 T N -0.496 114.121 114.554 0.105 0.000 3.044 380 T HA -0.133 4.217 4.350 -0.000 0.000 0.450 380 T C -2.409 172.413 174.700 0.203 0.000 0.774 380 T CA -0.219 61.969 62.100 0.147 0.000 2.290 380 T CB -1.706 67.236 68.868 0.124 0.000 1.648 380 T HN 0.182 nan 8.240 nan 0.000 0.569 381 P HA 0.579 nan 4.420 nan 0.000 0.278 381 P C -0.392 177.050 177.300 0.237 0.000 1.238 381 P CA -0.345 62.895 63.100 0.233 0.000 0.794 381 P CB 1.755 33.542 31.700 0.145 0.000 0.955 382 S N 2.094 117.972 115.700 0.298 0.000 2.571 382 S HA 0.506 4.976 4.470 -0.000 0.000 0.284 382 S C -0.681 174.118 174.600 0.332 0.000 1.128 382 S CA -0.749 57.636 58.200 0.309 0.000 0.970 382 S CB 0.330 63.759 63.200 0.380 0.000 1.039 382 S HN 0.266 nan 8.310 nan 0.000 0.485 383 L N 3.790 125.107 121.223 0.157 0.000 2.326 383 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 383 L C 0.921 177.556 176.870 -0.392 0.000 1.092 383 L CA -0.644 54.167 54.840 -0.049 0.000 0.810 383 L CB 1.137 43.125 42.059 -0.118 0.000 1.153 383 L HN 0.827 nan 8.230 nan 0.000 0.439 384 A N 5.527 127.723 122.820 -1.039 0.000 2.466 384 A HA 0.217 4.537 4.320 -0.000 0.000 0.238 384 A C -1.434 175.575 177.584 -0.958 0.000 1.074 384 A CA -0.846 50.056 52.037 -1.891 0.000 0.774 384 A CB -0.285 17.554 19.000 -1.935 0.000 1.015 384 A HN 0.669 nan 8.150 nan 0.000 0.498 385 P HA -0.107 nan 4.420 nan 0.000 0.230 385 P C 0.294 177.236 177.300 -0.596 0.000 1.158 385 P CA 1.212 63.825 63.100 -0.812 0.000 0.769 385 P CB -0.075 30.856 31.700 -1.283 0.000 0.807 386 N N -1.122 117.310 118.700 -0.447 0.000 2.230 386 N HA 0.120 4.860 4.740 -0.000 0.000 0.202 386 N C 1.285 176.739 175.510 -0.093 0.000 1.119 386 N CA 0.256 53.230 53.050 -0.127 0.000 0.851 386 N CB -0.885 37.590 38.487 -0.020 0.000 0.990 386 N HN 0.106 nan 8.380 nan 0.000 0.497 387 G N 0.080 108.770 108.800 -0.183 0.000 2.155 387 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.257 387 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.257 387 G C 0.913 175.887 174.900 0.124 0.000 0.983 387 G CA 1.149 46.264 45.100 0.025 0.000 0.676 387 G HN 0.662 nan 8.290 nan 0.000 0.528 388 T N -2.941 111.577 114.554 -0.060 0.000 3.067 388 T HA 0.617 4.967 4.350 -0.000 0.000 0.257 388 T C 0.945 175.640 174.700 -0.008 0.000 1.105 388 T CA 1.098 63.195 62.100 -0.004 0.000 1.104 388 T CB 0.265 69.146 68.868 0.021 0.000 0.925 388 T HN 0.445 nan 8.240 nan 0.000 0.498 389 M N 0.841 120.373 119.600 -0.114 0.000 2.593 389 M HA 0.658 5.138 4.480 -0.000 0.000 0.290 389 M C -1.723 174.606 176.300 0.049 0.000 1.244 389 M CA -1.133 54.184 55.300 0.028 0.000 0.857 389 M CB 3.523 36.198 32.600 0.125 0.000 1.738 389 M HN -0.055 nan 8.290 nan 0.000 0.461 390 V N 2.665 122.759 119.914 0.301 0.000 2.709 390 V HA 0.692 4.812 4.120 -0.000 0.000 0.308 390 V C -1.826 174.610 176.094 0.571 0.000 1.062 390 V CA -0.610 61.928 62.300 0.396 0.000 0.901 390 V CB 2.129 34.111 31.823 0.265 0.000 1.003 390 V HN 0.827 nan 8.190 nan 0.000 0.425 391 I N 7.799 128.732 120.570 0.605 0.000 2.412 391 I HA 0.774 4.944 4.170 -0.000 0.000 0.296 391 I C -1.062 175.279 176.117 0.373 0.000 0.987 391 I CA -0.449 61.080 61.300 0.381 0.000 1.180 391 I CB 1.349 39.453 38.000 0.173 0.000 1.340 391 I HN 0.887 nan 8.210 nan 0.000 0.455 392 Y N 3.510 123.876 120.300 0.109 0.000 2.670 392 Y HA 0.614 5.164 4.550 -0.000 0.000 0.334 392 Y C -1.162 174.754 175.900 0.027 0.000 1.185 392 Y CA -1.189 56.958 58.100 0.079 0.000 1.053 392 Y CB 0.923 39.433 38.460 0.083 0.000 1.298 392 Y HN 0.415 nan 8.280 nan 0.000 0.459 393 S N 1.587 117.332 115.700 0.074 0.000 2.525 393 S HA 0.830 5.300 4.470 -0.000 0.000 0.290 393 S C -0.545 174.090 174.600 0.058 0.000 1.152 393 S CA 0.381 58.558 58.200 -0.039 0.000 1.072 393 S CB 0.613 63.793 63.200 -0.034 0.000 1.027 393 S HN 1.370 nan 8.310 nan 0.000 0.500 394 S N 1.991 117.676 115.700 -0.024 0.000 2.819 394 S HA 0.446 4.916 4.470 -0.000 0.000 0.299 394 S C 0.665 175.290 174.600 0.042 0.000 1.192 394 S CA 0.036 58.282 58.200 0.076 0.000 0.847 394 S CB 0.578 63.855 63.200 0.129 0.000 1.224 394 S HN 1.160 nan 8.310 nan 0.000 0.537 395 S N -0.167 115.592 115.700 0.099 0.000 2.607 395 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 395 S C 0.410 175.035 174.600 0.042 0.000 0.969 395 S CA -0.062 58.182 58.200 0.072 0.000 0.927 395 S CB -0.562 62.708 63.200 0.117 0.000 0.772 395 S HN 0.605 nan 8.310 nan 0.000 0.533 396 Q N 1.435 121.252 119.800 0.029 0.000 2.286 396 Q HA 0.240 4.580 4.340 -0.000 0.000 0.290 396 Q C 1.282 177.261 176.000 -0.035 0.000 1.049 396 Q CA 1.274 57.075 55.803 -0.005 0.000 0.923 396 Q CB 0.206 28.919 28.738 -0.041 0.000 1.183 396 Q HN 0.696 nan 8.270 nan 0.000 0.383 397 G N 3.771 112.552 108.800 -0.031 0.000 2.203 397 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.263 397 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.263 397 G C 0.499 175.376 174.900 -0.039 0.000 1.012 397 G CA 0.547 45.621 45.100 -0.042 0.000 0.749 397 G HN 0.775 nan 8.290 nan 0.000 0.512 398 M N -2.580 117.003 119.600 -0.028 0.000 2.393 398 M HA -0.229 4.251 4.480 -0.000 0.000 0.201 398 M C 1.701 177.982 176.300 -0.031 0.000 0.403 398 M CA 1.520 56.804 55.300 -0.027 0.000 0.471 398 M CB -1.471 31.110 32.600 -0.030 0.000 1.669 398 M HN 2.159 nan 8.290 nan 0.000 0.864 399 G N -0.945 107.832 108.800 -0.037 0.000 2.157 399 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 399 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 399 G C 0.530 175.391 174.900 -0.064 0.000 0.982 399 G CA 0.869 45.940 45.100 -0.048 0.000 0.650 399 G HN 1.034 nan 8.290 nan 0.000 0.527 400 S N -1.203 114.456 115.700 -0.068 0.000 2.575 400 S HA 0.520 4.990 4.470 -0.000 0.000 0.215 400 S C 0.858 175.389 174.600 -0.117 0.000 0.966 400 S CA 0.871 59.023 58.200 -0.080 0.000 0.911 400 S CB 0.560 63.720 63.200 -0.067 0.000 0.780 400 S HN 1.976 nan 8.310 nan 0.000 0.514 401 V N -0.618 119.219 119.914 -0.129 0.000 2.789 401 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 401 V C -0.784 175.186 176.094 -0.206 0.000 1.073 401 V CA -1.261 60.937 62.300 -0.170 0.000 0.921 401 V CB 1.628 33.366 31.823 -0.142 0.000 1.009 401 V HN 0.299 nan 8.190 nan 0.000 0.426 402 L N 3.559 124.626 121.223 -0.259 0.000 2.399 402 L HA 0.564 4.904 4.340 -0.000 0.000 0.265 402 L C 0.154 176.845 176.870 -0.298 0.000 1.089 402 L CA -0.281 54.388 54.840 -0.286 0.000 0.802 402 L CB 1.268 43.144 42.059 -0.307 0.000 1.180 402 L HN 0.799 nan 8.230 nan 0.000 0.454 403 N N 0.947 119.383 118.700 -0.440 0.000 2.384 403 N HA 0.668 5.408 4.740 -0.000 0.000 0.301 403 N C -1.375 173.961 175.510 -0.290 0.000 1.133 403 N CA -0.606 52.160 53.050 -0.474 0.000 0.853 403 N CB 2.240 40.177 38.487 -0.917 0.000 1.241 403 N HN 0.360 nan 8.380 nan 0.000 0.502 404 L N 1.801 122.998 121.223 -0.044 0.000 2.362 404 L HA 0.797 5.137 4.340 -0.000 0.000 0.271 404 L C -1.501 175.525 176.870 0.259 0.000 1.002 404 L CA -0.802 54.152 54.840 0.190 0.000 0.818 404 L CB 1.537 43.750 42.059 0.256 0.000 1.298 404 L HN 0.328 nan 8.230 nan 0.000 0.420 405 V N 3.660 123.783 119.914 0.349 0.000 2.808 405 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 405 V C -0.287 175.961 176.094 0.258 0.000 1.099 405 V CA -0.215 62.248 62.300 0.272 0.000 0.920 405 V CB 2.619 34.586 31.823 0.240 0.000 1.014 405 V HN 0.942 nan 8.190 nan 0.000 0.425 406 S N 3.132 118.978 115.700 0.243 0.000 2.580 406 S HA 0.168 4.638 4.470 -0.000 0.000 0.274 406 S C 1.249 175.912 174.600 0.104 0.000 1.329 406 S CA 0.296 58.615 58.200 0.198 0.000 1.036 406 S CB 1.240 64.577 63.200 0.228 0.000 0.919 406 S HN 1.315 nan 8.310 nan 0.000 0.515 407 T N -1.898 112.687 114.554 0.052 0.000 3.072 407 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 407 T C 0.725 175.360 174.700 -0.109 0.000 1.127 407 T CA 0.903 62.975 62.100 -0.047 0.000 1.107 407 T CB -0.732 68.078 68.868 -0.098 0.000 0.910 407 T HN 0.789 nan 8.240 nan 0.000 0.513 408 D N 0.610 120.982 120.400 -0.047 0.000 2.340 408 D HA 0.248 4.888 4.640 -0.000 0.000 0.220 408 D C 1.685 177.969 176.300 -0.026 0.000 1.039 408 D CA 0.392 54.359 54.000 -0.054 0.000 0.866 408 D CB -0.851 39.930 40.800 -0.031 0.000 0.913 408 D HN 0.496 nan 8.370 nan 0.000 0.523 409 G N 0.732 109.529 108.800 -0.005 0.000 2.168 409 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.263 409 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.263 409 G C 1.251 176.170 174.900 0.031 0.000 0.977 409 G CA 0.446 45.546 45.100 -0.001 0.000 0.659 409 G HN 0.439 nan 8.290 nan 0.000 0.533 410 R N -1.509 119.035 120.500 0.073 0.000 2.127 410 R HA 0.311 4.651 4.340 -0.000 0.000 0.217 410 R C 0.680 177.101 176.300 0.202 0.000 1.074 410 R CA 0.861 57.028 56.100 0.111 0.000 0.991 410 R CB 0.216 30.577 30.300 0.102 0.000 0.895 410 R HN 0.409 nan 8.270 nan 0.000 0.450 411 F N 0.923 120.913 119.950 0.066 0.000 2.551 411 F HA 0.418 4.945 4.527 -0.000 0.000 0.316 411 F C -1.111 174.748 175.800 0.099 0.000 1.089 411 F CA -0.920 57.132 58.000 0.086 0.000 0.915 411 F CB 1.570 40.639 39.000 0.114 0.000 1.186 411 F HN -0.388 nan 8.300 nan 0.000 0.456 412 K N 4.048 124.012 120.400 -0.727 0.000 2.464 412 K HA 0.893 5.213 4.320 -0.000 0.000 0.253 412 K C -1.608 174.613 176.600 -0.632 0.000 0.933 412 K CA -0.981 55.058 56.287 -0.414 0.000 0.801 412 K CB 2.251 34.623 32.500 -0.214 0.000 1.271 412 K HN 0.695 nan 8.250 nan 0.000 0.430 413 A N 2.224 124.905 122.820 -0.230 0.000 2.606 413 A HA 0.629 4.949 4.320 -0.000 0.000 0.293 413 A C -1.374 176.174 177.584 -0.059 0.000 1.082 413 A CA -0.852 51.115 52.037 -0.116 0.000 0.685 413 A CB 1.424 20.498 19.000 0.124 0.000 1.284 413 A HN 0.678 nan 8.150 nan 0.000 0.408 414 R N 0.445 120.911 120.500 -0.058 0.000 2.407 414 R HA 0.574 4.914 4.340 -0.000 0.000 0.303 414 R C -0.938 175.316 176.300 -0.077 0.000 0.981 414 R CA -0.663 55.386 56.100 -0.084 0.000 0.905 414 R CB 1.143 31.396 30.300 -0.079 0.000 1.099 414 R HN 0.577 nan 8.270 nan 0.000 0.459 415 L N 3.505 124.654 121.223 -0.124 0.000 2.468 415 L HA 0.333 4.673 4.340 -0.000 0.000 0.254 415 L C -1.934 174.837 176.870 -0.165 0.000 1.171 415 L CA -1.715 53.036 54.840 -0.149 0.000 0.809 415 L CB 0.103 42.036 42.059 -0.208 0.000 1.155 415 L HN 0.451 nan 8.230 nan 0.000 0.473 416 P HA 0.106 nan 4.420 nan 0.000 0.266 416 P C -1.061 176.128 177.300 -0.186 0.000 1.195 416 P CA -0.265 62.711 63.100 -0.207 0.000 0.768 416 P CB 0.364 31.880 31.700 -0.306 0.000 0.838 417 A N 2.760 125.493 122.820 -0.145 0.000 2.498 417 A HA 0.327 4.647 4.320 -0.000 0.000 0.239 417 A C 0.708 178.219 177.584 -0.123 0.000 1.068 417 A CA 0.517 52.478 52.037 -0.126 0.000 0.766 417 A CB -0.320 18.623 19.000 -0.094 0.000 1.003 417 A HN 0.507 nan 8.150 nan 0.000 0.497 418 T N -0.467 114.019 114.554 -0.114 0.000 2.923 418 T HA 0.394 4.744 4.350 -0.000 0.000 0.281 418 T C 0.376 175.042 174.700 -0.056 0.000 0.995 418 T CA 0.098 62.150 62.100 -0.081 0.000 0.985 418 T CB 0.618 69.441 68.868 -0.075 0.000 1.114 418 T HN 0.724 nan 8.240 nan 0.000 0.548 419 D N 0.102 120.481 120.400 -0.035 0.000 2.690 419 D HA 0.391 5.031 4.640 -0.000 0.000 0.236 419 D C 0.496 176.777 176.300 -0.032 0.000 1.218 419 D CA -0.408 53.572 54.000 -0.033 0.000 0.829 419 D CB -0.406 40.377 40.800 -0.028 0.000 1.009 419 D HN 0.666 nan 8.370 nan 0.000 0.482 420 G N -0.865 107.915 108.800 -0.034 0.000 2.341 420 G HA2 0.148 4.108 3.960 -0.000 0.000 0.299 420 G HA3 0.148 4.108 3.960 -0.000 0.000 0.299 420 G C -1.609 173.273 174.900 -0.031 0.000 1.274 420 G CA -0.922 44.156 45.100 -0.035 0.000 0.853 420 G HN 0.058 nan 8.290 nan 0.000 0.493 421 Q N 0.072 119.859 119.800 -0.023 0.000 2.279 421 Q HA 0.495 4.835 4.340 -0.000 0.000 0.256 421 Q C -0.518 175.491 176.000 0.015 0.000 0.937 421 Q CA -0.241 55.555 55.803 -0.013 0.000 0.933 421 Q CB 1.809 30.546 28.738 -0.002 0.000 1.189 421 Q HN 0.327 nan 8.270 nan 0.000 0.417 422 V N 4.057 123.964 119.914 -0.013 0.000 2.398 422 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 422 V C -0.097 175.989 176.094 -0.013 0.000 1.026 422 V CA -0.510 61.794 62.300 0.007 0.000 0.868 422 V CB 1.447 33.201 31.823 -0.116 0.000 0.982 422 V HN 0.677 nan 8.190 nan 0.000 0.443 423 K N 2.684 123.116 120.400 0.054 0.000 2.466 423 K HA 0.686 5.006 4.320 -0.000 0.000 0.260 423 K C -0.970 175.703 176.600 0.123 0.000 1.011 423 K CA -1.095 55.141 56.287 -0.086 0.000 0.871 423 K CB 1.885 34.187 32.500 -0.330 0.000 1.404 423 K HN 0.342 nan 8.250 nan 0.000 0.450 424 F N -0.258 119.768 119.950 0.126 0.000 2.891 424 F HA -0.158 4.369 4.527 0.000 0.000 0.272 424 F C -2.079 173.824 175.800 0.171 0.000 1.004 424 F CA -0.387 57.699 58.000 0.144 0.000 0.938 424 F CB -1.914 37.167 39.000 0.134 0.000 0.939 424 F HN 0.310 nan 8.300 nan 0.000 0.833 425 P HA 0.457 nan 4.420 nan 0.000 0.271 425 P C -0.409 177.088 177.300 0.329 0.000 1.216 425 P CA 0.142 63.413 63.100 0.284 0.000 0.776 425 P CB 1.640 33.438 31.700 0.164 0.000 0.881 426 A N 3.623 126.668 122.820 0.375 0.000 2.375 426 A HA 0.427 4.747 4.320 -0.000 0.000 0.295 426 A C -1.346 176.607 177.584 0.615 0.000 1.066 426 A CA -0.608 51.713 52.037 0.474 0.000 0.722 426 A CB 0.913 20.174 19.000 0.434 0.000 1.206 426 A HN 0.526 nan 8.150 nan 0.000 0.435 427 W N 3.946 125.432 121.300 0.310 0.000 2.322 427 W HA 0.451 5.111 4.660 -0.000 0.000 0.307 427 W C 0.644 177.057 176.519 -0.177 0.000 1.220 427 W CA -0.235 57.173 57.345 0.105 0.000 1.210 427 W CB 1.789 31.268 29.460 0.032 0.000 1.223 427 W HN 0.890 nan 8.180 nan 0.000 0.511 428 S N 7.078 122.599 115.700 -0.298 0.000 2.589 428 S HA 0.377 4.847 4.470 -0.000 0.000 0.265 428 S C -2.045 172.307 174.600 -0.413 0.000 1.342 428 S CA -0.949 56.584 58.200 -1.111 0.000 1.005 428 S CB 1.102 63.336 63.200 -1.610 0.000 0.909 428 S HN 0.364 nan 8.310 nan 0.000 0.555 429 P HA 0.167 nan 4.420 nan 0.000 0.277 429 P C -0.517 176.627 177.300 -0.261 0.000 1.276 429 P CA -0.462 62.470 63.100 -0.280 0.000 0.788 429 P CB 0.052 31.671 31.700 -0.135 0.000 1.114 430 Y N -1.026 119.204 120.300 -0.116 0.000 2.683 430 Y HA 0.080 4.630 4.550 -0.000 0.000 0.340 430 Y C 1.208 177.068 175.900 -0.067 0.000 1.245 430 Y CA 0.868 58.913 58.100 -0.090 0.000 1.485 430 Y CB -0.414 38.000 38.460 -0.077 0.000 1.328 430 Y HN 0.086 nan 8.280 nan 0.000 0.603 431 L N 0.000 121.312 121.223 0.149 0.000 2.949 431 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 431 L CA 0.000 54.898 54.840 0.098 0.000 0.813 431 L CB 0.000 42.115 42.059 0.093 0.000 0.961 431 L HN 0.000 nan 8.230 nan 0.000 0.502