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 3h2j_1_A DATA FIRST_RESID 2 DATA SEQUENCE PARGTLLTSN FLTSYTRDAI SAMLASXXXX XXXXXXEQAK cNVRVAEFTY DATA SEQUENCE ATIGVEGEPA TASGVLLIPG GERcSGPYPL LGWGHPTEAL RAQEQAKEIR DATA SEQUENCE DAKGDDPLVT RLASQGYVVV GSDYLGLGKS NYAYHPYLHS ASEASATIDA DATA SEQUENCE MRAARSVLQH LKTPLSGKVM LSGYSQGGHT AMATQREIEA HLSKEFHLVA DATA SEQUENCE SAPISGPYAL EQTFLDSWSG SNAVGENTFG ILLGSYAIVA MQHTYKNIYL DATA SEQUENCE EPGQVFQDPW AAKVEPLFPG KQSLTDMFLN DTLPSIDKVK SYFQPGFYSD DATA SEQUENCE FPSNPANPFR QDLARNNLLE WAPQTPTLLc GSSNDATVPL KNAQTAIASF DATA SEQUENCE QQRGSNQVAL VDTGTGNASD NSAFAHMLTK EScIVVVRDQ LLDKQR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.325 177.300 0.042 0.000 1.155 2 P CA 0.000 63.122 63.100 0.037 0.000 0.800 2 P CB 0.000 31.726 31.700 0.044 0.000 0.726 3 A N 1.481 124.328 122.820 0.044 0.000 2.425 3 A HA 0.430 4.772 4.320 0.036 0.000 0.242 3 A C 0.261 177.886 177.584 0.068 0.000 1.077 3 A CA -0.214 51.851 52.037 0.047 0.000 0.781 3 A CB 0.158 19.181 19.000 0.039 0.000 1.020 3 A HN 0.515 nan 8.150 nan 0.000 0.494 4 R N 0.195 120.738 120.500 0.071 0.000 2.538 4 R HA 0.298 4.659 4.340 0.036 0.000 0.282 4 R C 1.276 177.652 176.300 0.127 0.000 1.009 4 R CA 1.331 57.493 56.100 0.102 0.000 1.063 4 R CB -0.013 30.340 30.300 0.087 0.000 0.945 4 R HN 1.513 nan 8.270 nan 0.000 0.414 5 G N 2.136 111.052 108.800 0.193 0.000 2.175 5 G HA2 -0.269 3.712 3.960 0.036 0.000 0.244 5 G HA3 -0.269 3.712 3.960 0.036 0.000 0.244 5 G C 0.245 175.236 174.900 0.151 0.000 0.982 5 G CA 0.060 45.263 45.100 0.172 0.000 0.641 5 G HN 0.590 nan 8.290 nan 0.000 0.527 6 T N 1.680 116.324 114.554 0.149 0.000 2.902 6 T HA 0.390 4.762 4.350 0.036 0.000 0.301 6 T C 0.436 175.231 174.700 0.158 0.000 1.012 6 T CA 0.163 62.331 62.100 0.114 0.000 1.151 6 T CB 1.558 70.478 68.868 0.087 0.000 0.946 6 T HN 0.624 nan 8.240 nan 0.000 0.542 7 L N 5.033 126.320 121.223 0.106 0.000 2.360 7 L HA 0.279 4.641 4.340 0.036 0.000 0.276 7 L C 0.561 177.495 176.870 0.108 0.000 1.121 7 L CA 0.312 55.227 54.840 0.124 0.000 0.845 7 L CB 0.079 42.154 42.059 0.027 0.000 1.143 7 L HN 0.692 nan 8.230 nan 0.000 0.452 8 L N 2.727 124.038 121.223 0.147 0.000 2.349 8 L HA 0.267 4.629 4.340 0.036 0.000 0.200 8 L C 0.500 177.415 176.870 0.075 0.000 1.064 8 L CA 0.671 55.568 54.840 0.093 0.000 0.821 8 L CB -0.153 41.958 42.059 0.086 0.000 1.027 8 L HN 0.789 nan 8.230 nan 0.000 0.476 9 T N -3.347 111.272 114.554 0.108 0.000 2.916 9 T HA 0.580 4.951 4.350 0.036 0.000 0.305 9 T C -0.758 174.016 174.700 0.124 0.000 1.119 9 T CA -0.621 61.530 62.100 0.084 0.000 1.008 9 T CB 2.618 71.525 68.868 0.066 0.000 1.129 9 T HN -0.039 nan 8.240 nan 0.000 0.480 10 S N 1.244 116.987 115.700 0.072 0.000 2.564 10 S HA 0.810 5.302 4.470 0.036 0.000 0.274 10 S C -1.710 172.901 174.600 0.017 0.000 1.124 10 S CA -0.652 57.583 58.200 0.059 0.000 0.869 10 S CB 1.484 64.674 63.200 -0.018 0.000 1.105 10 S HN 1.243 nan 8.310 nan 0.000 0.472 11 N N 1.528 120.212 118.700 -0.027 0.000 3.217 11 N HA 0.338 5.100 4.740 0.036 0.000 0.236 11 N C -2.123 173.349 175.510 -0.064 0.000 1.136 11 N CA -0.441 52.603 53.050 -0.010 0.000 0.997 11 N CB 0.387 38.904 38.487 0.050 0.000 1.658 11 N HN 0.419 nan 8.380 nan 0.000 0.527 12 F N 2.526 122.507 119.950 0.051 0.000 2.399 12 F HA 0.397 4.946 4.527 0.037 0.000 0.342 12 F C 1.366 177.176 175.800 0.018 0.000 1.106 12 F CA -0.320 57.701 58.000 0.034 0.000 1.196 12 F CB 0.930 39.939 39.000 0.015 0.000 1.163 12 F HN 0.450 nan 8.300 nan 0.000 0.547 13 L N 0.499 121.843 121.223 0.201 0.000 2.433 13 L HA 0.213 4.575 4.340 0.036 0.000 0.200 13 L C 0.766 177.667 176.870 0.052 0.000 1.059 13 L CA 0.606 55.508 54.840 0.103 0.000 0.835 13 L CB 0.494 42.597 42.059 0.074 0.000 1.076 13 L HN 0.687 nan 8.230 nan 0.000 0.481 14 T N -2.455 112.110 114.554 0.019 0.000 2.661 14 T HA 0.383 4.755 4.350 0.036 0.000 0.305 14 T C -1.772 172.786 174.700 -0.238 0.000 1.441 14 T CA -0.335 61.679 62.100 -0.143 0.000 0.999 14 T CB 1.830 70.549 68.868 -0.248 0.000 1.650 14 T HN -0.027 nan 8.240 nan 0.000 0.489 15 S N -0.027 115.397 115.700 -0.460 0.000 2.536 15 S HA 0.756 5.247 4.470 0.036 0.000 0.271 15 S C -2.253 171.980 174.600 -0.612 0.000 1.134 15 S CA -0.514 57.441 58.200 -0.407 0.000 0.897 15 S CB 0.943 64.018 63.200 -0.208 0.000 1.094 15 S HN 0.573 nan 8.310 nan 0.000 0.473 16 Y N 2.029 122.332 120.300 0.005 0.000 2.361 16 Y HA 0.398 4.969 4.550 0.036 0.000 0.337 16 Y C 0.997 176.894 175.900 -0.004 0.000 0.965 16 Y CA -0.876 57.223 58.100 -0.001 0.000 1.091 16 Y CB 1.886 40.346 38.460 -0.001 0.000 1.182 16 Y HN 0.728 nan 8.280 nan 0.000 0.450 17 T N -1.000 113.626 114.554 0.120 0.000 2.860 17 T HA 0.160 4.532 4.350 0.036 0.000 0.299 17 T C 1.312 176.056 174.700 0.074 0.000 1.045 17 T CA -0.639 61.502 62.100 0.068 0.000 1.071 17 T CB 1.020 69.912 68.868 0.041 0.000 0.985 17 T HN 0.894 nan 8.240 nan 0.000 0.537 18 R N 1.150 121.680 120.500 0.049 0.000 2.091 18 R HA -0.147 4.214 4.340 0.036 0.000 0.238 18 R C 1.138 177.458 176.300 0.033 0.000 1.136 18 R CA 1.855 57.979 56.100 0.040 0.000 0.959 18 R CB -0.808 29.511 30.300 0.031 0.000 0.856 18 R HN 0.600 nan 8.270 nan 0.000 0.437 19 D N 1.287 121.705 120.400 0.031 0.000 2.144 19 D HA -0.078 4.584 4.640 0.036 0.000 0.199 19 D C 2.036 178.352 176.300 0.027 0.000 0.984 19 D CA 1.754 55.768 54.000 0.024 0.000 0.834 19 D CB -0.281 40.532 40.800 0.021 0.000 0.955 19 D HN 0.453 nan 8.370 nan 0.000 0.465 20 A N 0.649 123.496 122.820 0.044 0.000 1.902 20 A HA -0.131 4.211 4.320 0.036 0.000 0.217 20 A C 2.352 179.952 177.584 0.027 0.000 1.181 20 A CA 0.899 52.968 52.037 0.053 0.000 0.623 20 A CB -0.642 18.422 19.000 0.108 0.000 0.818 20 A HN 0.208 nan 8.150 nan 0.000 0.443 21 I N -0.579 120.005 120.570 0.023 0.000 2.286 21 I HA -0.174 4.018 4.170 0.036 0.000 0.245 21 I C 2.570 178.676 176.117 -0.018 0.000 1.104 21 I CA 1.262 62.550 61.300 -0.019 0.000 1.397 21 I CB -0.308 37.685 38.000 -0.011 0.000 1.072 21 I HN 0.196 nan 8.210 nan 0.000 0.417 22 S N 0.835 116.534 115.700 -0.001 0.000 2.399 22 S HA -0.139 4.353 4.470 0.036 0.000 0.231 22 S C 2.264 176.861 174.600 -0.005 0.000 1.022 22 S CA 1.270 59.469 58.200 -0.002 0.000 0.983 22 S CB -0.279 62.925 63.200 0.006 0.000 0.803 22 S HN 0.535 nan 8.310 nan 0.000 0.480 23 A N 1.641 124.459 122.820 -0.002 0.000 1.902 23 A HA -0.089 4.252 4.320 0.036 0.000 0.217 23 A C 2.137 179.713 177.584 -0.013 0.000 1.181 23 A CA 1.464 53.499 52.037 -0.003 0.000 0.623 23 A CB -0.592 18.410 19.000 0.004 0.000 0.818 23 A HN 0.472 nan 8.150 nan 0.000 0.443 24 M N -1.080 118.506 119.600 -0.024 0.000 2.086 24 M HA -0.142 4.359 4.480 0.036 0.000 0.261 24 M C 1.965 178.244 176.300 -0.035 0.000 1.067 24 M CA 1.282 56.559 55.300 -0.039 0.000 1.116 24 M CB -0.571 31.987 32.600 -0.069 0.000 1.348 24 M HN 0.314 nan 8.290 nan 0.000 0.407 25 L N 0.455 121.658 121.223 -0.033 0.000 2.127 25 L HA -0.128 4.234 4.340 0.036 0.000 0.211 25 L C 2.703 179.562 176.870 -0.017 0.000 1.089 25 L CA 1.839 56.663 54.840 -0.027 0.000 0.757 25 L CB -1.435 40.611 42.059 -0.022 0.000 0.899 25 L HN 0.271 nan 8.230 nan 0.000 0.434 26 A N -0.769 122.043 122.820 -0.013 0.000 2.168 26 A HA -0.030 4.312 4.320 0.036 0.000 0.215 26 A C 1.627 179.207 177.584 -0.008 0.000 1.152 26 A CA 0.745 52.777 52.037 -0.008 0.000 0.716 26 A CB -0.817 18.180 19.000 -0.004 0.000 0.794 26 A HN 0.510 nan 8.150 nan 0.000 0.465 39 Q N 0.912 120.717 119.800 0.009 0.000 2.316 39 Q HA 0.769 5.131 4.340 0.036 0.000 0.264 39 Q C -0.963 175.046 176.000 0.014 0.000 0.987 39 Q CA -0.471 55.338 55.803 0.010 0.000 0.852 39 Q CB 2.071 30.816 28.738 0.012 0.000 1.287 39 Q HN 0.321 nan 8.270 nan 0.000 0.448 40 A N 1.838 124.665 122.820 0.013 0.000 2.407 40 A HA 0.124 4.466 4.320 0.036 0.000 0.248 40 A C 0.563 178.162 177.584 0.024 0.000 1.082 40 A CA -0.001 52.047 52.037 0.018 0.000 0.785 40 A CB 0.530 19.539 19.000 0.015 0.000 1.020 40 A HN 0.881 nan 8.150 nan 0.000 0.489 41 K N -0.115 120.304 120.400 0.031 0.000 2.370 41 K HA 0.180 4.522 4.320 0.036 0.000 0.194 41 K C -0.406 176.216 176.600 0.037 0.000 1.070 41 K CA 0.422 56.728 56.287 0.033 0.000 0.998 41 K CB 0.160 32.682 32.500 0.037 0.000 0.911 41 K HN 0.795 nan 8.250 nan 0.000 0.533 42 c N 1.289 119.911 118.600 0.037 0.000 2.667 42 c HA 0.502 5.094 4.570 0.036 0.000 0.323 42 c C -0.454 173.657 174.090 0.036 0.000 1.214 42 c CA -1.402 54.949 56.329 0.036 0.000 1.721 42 c CB 1.159 43.684 42.510 0.025 0.000 2.275 42 c HN 0.345 nan 8.230 nan 0.000 0.491 43 N N 0.273 118.995 118.700 0.036 0.000 2.493 43 N HA 0.576 5.338 4.740 0.036 0.000 0.275 43 N C -1.065 174.475 175.510 0.049 0.000 1.186 43 N CA -0.095 52.982 53.050 0.046 0.000 0.978 43 N CB 1.281 39.786 38.487 0.030 0.000 1.184 43 N HN 0.433 nan 8.380 nan 0.000 0.487 44 V N 1.924 121.894 119.914 0.093 0.000 2.525 44 V HA 0.332 4.474 4.120 0.036 0.000 0.299 44 V C -0.181 175.989 176.094 0.127 0.000 1.034 44 V CA -0.700 61.665 62.300 0.108 0.000 0.863 44 V CB 1.660 33.569 31.823 0.144 0.000 0.999 44 V HN 0.492 nan 8.190 nan 0.000 0.423 45 R N 2.799 123.362 120.500 0.105 0.000 2.346 45 R HA 0.709 5.071 4.340 0.036 0.000 0.311 45 R C -0.907 175.512 176.300 0.199 0.000 0.983 45 R CA -0.376 55.809 56.100 0.143 0.000 0.880 45 R CB 1.802 32.223 30.300 0.202 0.000 1.100 45 R HN 0.531 nan 8.270 nan 0.000 0.453 46 V N 2.968 123.000 119.914 0.196 0.000 2.370 46 V HA 0.776 4.918 4.120 0.036 0.000 0.283 46 V C -0.117 176.074 176.094 0.162 0.000 1.023 46 V CA -0.711 61.691 62.300 0.169 0.000 0.857 46 V CB 1.367 33.287 31.823 0.162 0.000 0.985 46 V HN 0.878 nan 8.190 nan 0.000 0.443 47 A N 4.678 127.533 122.820 0.058 0.000 2.413 47 A HA 0.942 5.284 4.320 0.036 0.000 0.307 47 A C -0.519 177.102 177.584 0.061 0.000 1.087 47 A CA -0.731 51.262 52.037 -0.074 0.000 0.750 47 A CB 1.630 20.390 19.000 -0.401 0.000 1.296 47 A HN 0.912 nan 8.150 nan 0.000 0.423 48 E N -0.016 120.226 120.200 0.070 0.000 2.336 48 E HA 0.833 5.205 4.350 0.036 0.000 0.267 48 E C -1.104 175.628 176.600 0.219 0.000 0.906 48 E CA -0.672 55.791 56.400 0.106 0.000 0.781 48 E CB 2.011 31.723 29.700 0.021 0.000 1.261 48 E HN 0.943 nan 8.360 nan 0.000 0.436 49 F N -1.541 118.422 119.950 0.022 0.000 2.713 49 F HA 0.678 5.227 4.527 0.037 0.000 0.311 49 F C -1.212 174.666 175.800 0.129 0.000 1.141 49 F CA -0.834 57.196 58.000 0.049 0.000 0.939 49 F CB 1.677 40.696 39.000 0.032 0.000 1.325 49 F HN 0.562 nan 8.300 nan 0.000 0.453 50 T N -0.488 114.217 114.554 0.252 0.000 2.916 50 T HA 0.845 5.217 4.350 0.036 0.000 0.292 50 T C -1.416 173.511 174.700 0.379 0.000 1.055 50 T CA -0.654 61.540 62.100 0.155 0.000 1.009 50 T CB 2.190 71.079 68.868 0.035 0.000 1.118 50 T HN 1.418 nan 8.240 nan 0.000 0.497 51 Y N -1.109 119.262 120.300 0.118 0.000 2.689 51 Y HA 0.820 5.392 4.550 0.037 0.000 0.333 51 Y C -0.883 175.066 175.900 0.083 0.000 1.208 51 Y CA -1.995 56.188 58.100 0.139 0.000 1.055 51 Y CB 0.682 39.280 38.460 0.231 0.000 1.304 51 Y HN 0.965 nan 8.280 nan 0.000 0.455 52 A N 1.209 124.131 122.820 0.170 0.000 2.309 52 A HA 0.749 5.091 4.320 0.036 0.000 0.298 52 A C 0.030 177.697 177.584 0.138 0.000 1.165 52 A CA 0.446 52.524 52.037 0.068 0.000 0.821 52 A CB 0.907 19.959 19.000 0.086 0.000 1.102 52 A HN 1.055 nan 8.150 nan 0.000 0.500 53 T N 0.377 114.948 114.554 0.028 0.000 2.612 53 T HA 0.604 4.975 4.350 0.036 0.000 0.296 53 T C -1.246 173.455 174.700 0.001 0.000 1.148 53 T CA -0.081 62.060 62.100 0.068 0.000 1.077 53 T CB 0.713 69.630 68.868 0.082 0.000 1.591 53 T HN 1.155 nan 8.240 nan 0.000 0.479 54 I N -0.022 120.535 120.570 -0.022 0.000 2.846 54 I HA 0.849 5.041 4.170 0.036 0.000 0.307 54 I C 0.556 176.591 176.117 -0.137 0.000 1.053 54 I CA -0.930 60.344 61.300 -0.043 0.000 1.050 54 I CB 0.787 38.780 38.000 -0.011 0.000 1.239 54 I HN 0.776 nan 8.210 nan 0.000 0.439 55 G N 1.518 110.253 108.800 -0.107 0.000 2.525 55 G HA2 0.424 4.406 3.960 0.036 0.000 0.287 55 G HA3 0.424 4.406 3.960 0.036 0.000 0.287 55 G C 0.939 175.792 174.900 -0.078 0.000 1.350 55 G CA 0.077 45.044 45.100 -0.221 0.000 1.039 55 G HN 0.947 nan 8.290 nan 0.000 0.513 56 V N -2.671 117.253 119.914 0.017 0.000 2.913 56 V HA 0.081 4.223 4.120 0.036 0.000 0.260 56 V C 1.336 177.476 176.094 0.076 0.000 1.098 56 V CA 1.859 64.199 62.300 0.066 0.000 1.121 56 V CB -0.248 31.564 31.823 -0.020 0.000 0.714 56 V HN 0.488 nan 8.190 nan 0.000 0.487 57 E N 0.691 120.944 120.200 0.088 0.000 2.476 57 E HA 0.287 4.658 4.350 0.036 0.000 0.196 57 E C 1.682 178.313 176.600 0.052 0.000 1.029 57 E CA 0.610 57.050 56.400 0.067 0.000 0.896 57 E CB 0.500 30.244 29.700 0.073 0.000 1.012 57 E HN 0.860 nan 8.360 nan 0.000 0.475 58 G N 2.652 111.477 108.800 0.043 0.000 2.159 58 G HA2 -0.282 3.699 3.960 0.036 0.000 0.256 58 G HA3 -0.282 3.699 3.960 0.036 0.000 0.256 58 G C 0.295 175.214 174.900 0.032 0.000 0.977 58 G CA 0.653 45.769 45.100 0.026 0.000 0.652 58 G HN 0.362 nan 8.290 nan 0.000 0.531 59 E N 1.210 121.441 120.200 0.053 0.000 2.371 59 E HA 0.445 4.816 4.350 0.036 0.000 0.257 59 E C -2.394 174.238 176.600 0.052 0.000 1.134 59 E CA -1.832 54.604 56.400 0.059 0.000 0.919 59 E CB 0.979 30.729 29.700 0.083 0.000 1.025 59 E HN 0.234 nan 8.360 nan 0.000 0.438 60 P HA 0.214 nan 4.420 nan 0.000 0.268 60 P C -1.039 176.290 177.300 0.047 0.000 1.205 60 P CA 0.055 63.177 63.100 0.037 0.000 0.771 60 P CB 1.007 32.726 31.700 0.033 0.000 0.858 61 A N 2.395 125.222 122.820 0.012 0.000 2.568 61 A HA 0.835 5.176 4.320 0.036 0.000 0.291 61 A C -0.545 176.999 177.584 -0.067 0.000 1.159 61 A CA -0.379 51.658 52.037 0.000 0.000 0.679 61 A CB 1.325 20.291 19.000 -0.057 0.000 1.285 61 A HN 0.607 nan 8.150 nan 0.000 0.428 62 T N -2.343 112.150 114.554 -0.102 0.000 2.901 62 T HA 0.973 5.345 4.350 0.036 0.000 0.293 62 T C -0.375 174.145 174.700 -0.300 0.000 1.084 62 T CA -0.052 61.925 62.100 -0.204 0.000 1.008 62 T CB 1.630 70.424 68.868 -0.123 0.000 1.170 62 T HN 2.489 nan 8.240 nan 0.000 0.509 63 A N 0.956 123.452 122.820 -0.540 0.000 2.599 63 A HA 0.882 5.223 4.320 0.036 0.000 0.290 63 A C -0.320 176.975 177.584 -0.482 0.000 1.101 63 A CA -0.585 51.156 52.037 -0.492 0.000 0.674 63 A CB 1.072 19.771 19.000 -0.502 0.000 1.277 63 A HN 1.706 nan 8.150 nan 0.000 0.419 64 S N -0.746 114.833 115.700 -0.203 0.000 2.726 64 S HA 0.983 5.475 4.470 0.036 0.000 0.308 64 S C 0.097 174.592 174.600 -0.174 0.000 1.115 64 S CA -0.228 57.870 58.200 -0.171 0.000 0.965 64 S CB 1.763 64.877 63.200 -0.144 0.000 1.145 64 S HN 2.414 nan 8.310 nan 0.000 0.532 65 G N -1.040 107.433 108.800 -0.544 0.000 2.576 65 G HA2 0.550 4.532 3.960 0.036 0.000 0.290 65 G HA3 0.550 4.532 3.960 0.036 0.000 0.290 65 G C -1.885 172.695 174.900 -0.532 0.000 1.442 65 G CA -0.316 44.437 45.100 -0.580 0.000 0.792 65 G HN 1.163 nan 8.290 nan 0.000 0.491 66 V N -0.061 119.785 119.914 -0.112 0.000 2.667 66 V HA 0.880 5.022 4.120 0.036 0.000 0.308 66 V C -1.219 175.047 176.094 0.287 0.000 1.048 66 V CA -0.921 61.425 62.300 0.077 0.000 0.928 66 V CB 1.610 33.466 31.823 0.055 0.000 1.004 66 V HN 1.020 nan 8.190 nan 0.000 0.444 67 L N 6.811 128.194 121.223 0.266 0.000 2.404 67 L HA 0.614 4.976 4.340 0.036 0.000 0.272 67 L C -1.376 175.553 176.870 0.100 0.000 0.980 67 L CA -0.093 54.866 54.840 0.197 0.000 0.836 67 L CB 1.630 43.768 42.059 0.131 0.000 1.238 67 L HN 0.633 nan 8.230 nan 0.000 0.408 68 L N 6.556 127.824 121.223 0.075 0.000 2.272 68 L HA 0.540 4.901 4.340 0.036 0.000 0.289 68 L C -0.590 176.290 176.870 0.018 0.000 1.032 68 L CA -0.423 54.449 54.840 0.055 0.000 0.810 68 L CB 1.353 43.431 42.059 0.031 0.000 1.205 68 L HN 0.553 nan 8.230 nan 0.000 0.422 69 I N 5.641 126.227 120.570 0.027 0.000 2.355 69 I HA 0.358 4.550 4.170 0.036 0.000 0.288 69 I C -2.133 173.925 176.117 -0.099 0.000 0.999 69 I CA -1.921 59.353 61.300 -0.043 0.000 1.163 69 I CB 1.883 39.912 38.000 0.049 0.000 1.316 69 I HN 0.344 nan 8.210 nan 0.000 0.454 70 P HA 0.446 nan 4.420 nan 0.000 0.279 70 P C -0.349 176.819 177.300 -0.219 0.000 1.252 70 P CA -0.132 62.818 63.100 -0.251 0.000 0.811 70 P CB 1.893 33.391 31.700 -0.338 0.000 1.035 71 G N -1.385 107.395 108.800 -0.033 0.000 2.579 71 G HA2 0.619 4.601 3.960 0.036 0.000 0.292 71 G HA3 0.619 4.601 3.960 0.036 0.000 0.292 71 G C -1.048 173.896 174.900 0.073 0.000 1.484 71 G CA -0.170 44.975 45.100 0.075 0.000 0.813 71 G HN 0.781 nan 8.290 nan 0.000 0.515 72 G N -0.724 108.128 108.800 0.087 0.000 2.333 72 G HA2 0.303 4.285 3.960 0.036 0.000 0.330 72 G HA3 0.303 4.285 3.960 0.036 0.000 0.330 72 G C 0.290 175.222 174.900 0.054 0.000 1.465 72 G CA 0.278 45.412 45.100 0.056 0.000 0.996 72 G HN 0.657 nan 8.290 nan 0.000 0.655 73 E N 0.009 120.229 120.200 0.033 0.000 2.049 73 E HA -0.212 4.160 4.350 0.036 0.000 0.198 73 E C 1.987 178.601 176.600 0.023 0.000 1.007 73 E CA 1.474 57.888 56.400 0.023 0.000 0.809 73 E CB -0.073 29.635 29.700 0.014 0.000 0.749 73 E HN 0.478 nan 8.360 nan 0.000 0.450 74 R N 0.480 120.996 120.500 0.027 0.000 2.363 74 R HA 0.110 4.472 4.340 0.036 0.000 0.236 74 R C 0.671 176.995 176.300 0.039 0.000 0.966 74 R CA 0.069 56.184 56.100 0.024 0.000 1.100 74 R CB -0.709 29.604 30.300 0.021 0.000 1.125 74 R HN 0.097 nan 8.270 nan 0.000 0.514 75 c N 0.973 119.611 118.600 0.063 0.000 3.074 75 c HA 0.364 4.956 4.570 0.036 0.000 0.224 75 c C 0.407 174.607 174.090 0.183 0.000 1.988 75 c CA -0.507 55.894 56.329 0.120 0.000 1.470 75 c CB -0.580 42.005 42.510 0.124 0.000 2.762 75 c HN 0.534 nan 8.230 nan 0.000 0.502 76 S N 0.129 115.860 115.700 0.051 0.000 2.624 76 S HA 0.668 5.160 4.470 0.036 0.000 0.263 76 S C 0.970 175.363 174.600 -0.345 0.000 1.287 76 S CA 0.664 58.827 58.200 -0.062 0.000 0.990 76 S CB 1.010 64.161 63.200 -0.081 0.000 0.950 76 S HN 0.827 nan 8.310 nan 0.000 0.561 77 G N 1.187 109.537 108.800 -0.751 0.000 2.630 77 G HA2 0.514 4.496 3.960 0.036 0.000 0.223 77 G HA3 0.514 4.496 3.960 0.036 0.000 0.223 77 G C -2.631 171.988 174.900 -0.467 0.000 1.434 77 G CA -1.083 43.332 45.100 -1.142 0.000 1.057 77 G HN 0.596 nan 8.290 nan 0.000 0.570 78 P HA 0.259 nan 4.420 nan 0.000 0.271 78 P C -1.211 175.892 177.300 -0.328 0.000 1.216 78 P CA 0.094 62.993 63.100 -0.336 0.000 0.776 78 P CB 0.363 31.974 31.700 -0.149 0.000 0.881 79 Y N 3.396 123.687 120.300 -0.015 0.000 2.320 79 Y HA 0.366 4.938 4.550 0.036 0.000 0.324 79 Y C -1.692 174.211 175.900 0.005 0.000 1.190 79 Y CA -2.657 55.428 58.100 -0.024 0.000 1.215 79 Y CB 0.126 38.582 38.460 -0.006 0.000 1.221 79 Y HN 0.321 nan 8.280 nan 0.000 0.486 80 P HA 0.160 nan 4.420 nan 0.000 0.281 80 P C -1.148 176.280 177.300 0.214 0.000 1.249 80 P CA -0.395 62.806 63.100 0.167 0.000 0.810 80 P CB 1.757 33.550 31.700 0.155 0.000 1.008 81 L N 3.747 125.092 121.223 0.203 0.000 2.265 81 L HA 0.420 4.782 4.340 0.036 0.000 0.289 81 L C -0.869 176.120 176.870 0.197 0.000 1.033 81 L CA -0.691 54.264 54.840 0.192 0.000 0.814 81 L CB 0.508 42.677 42.059 0.183 0.000 1.203 81 L HN 0.183 nan 8.230 nan 0.000 0.423 82 L N 5.601 126.943 121.223 0.199 0.000 2.276 82 L HA 0.745 5.106 4.340 0.036 0.000 0.286 82 L C 0.283 177.259 176.870 0.178 0.000 1.024 82 L CA -0.028 54.923 54.840 0.184 0.000 0.826 82 L CB 1.118 43.285 42.059 0.179 0.000 1.211 82 L HN 0.677 nan 8.230 nan 0.000 0.422 83 G N 4.881 113.767 108.800 0.144 0.000 2.380 83 G HA2 0.218 4.199 3.960 0.036 0.000 0.262 83 G HA3 0.218 4.199 3.960 0.036 0.000 0.262 83 G C -1.405 173.634 174.900 0.231 0.000 1.243 83 G CA -0.416 44.767 45.100 0.138 0.000 0.865 83 G HN 0.712 nan 8.290 nan 0.000 0.513 84 W N 2.541 123.874 121.300 0.056 0.000 2.666 84 W HA 0.619 5.301 4.660 0.038 0.000 0.334 84 W C -0.560 176.021 176.519 0.104 0.000 1.051 84 W CA -1.199 56.190 57.345 0.073 0.000 1.224 84 W CB 2.380 31.881 29.460 0.070 0.000 1.405 84 W HN 0.722 nan 8.180 nan 0.000 0.513 85 G N 5.017 113.340 108.800 -0.795 0.000 2.437 85 G HA2 0.293 4.275 3.960 0.036 0.000 0.315 85 G HA3 0.293 4.275 3.960 0.036 0.000 0.315 85 G C -0.506 173.961 174.900 -0.720 0.000 1.210 85 G CA -0.543 44.261 45.100 -0.494 0.000 0.943 85 G HN 0.695 nan 8.290 nan 0.000 0.471 86 H N 2.233 121.166 119.070 -0.229 0.000 2.607 86 H HA 0.444 5.021 4.556 0.036 0.000 0.367 86 H C -2.350 173.028 175.328 0.084 0.000 1.181 86 H CA -1.721 54.339 56.048 0.020 0.000 1.402 86 H CB 1.735 31.505 29.762 0.013 0.000 1.474 86 H HN 0.266 nan 8.280 nan 0.000 0.596 87 P HA 0.001 nan 4.420 nan 0.000 0.286 87 P C -0.250 177.273 177.300 0.372 0.000 1.293 87 P CA -0.486 62.745 63.100 0.218 0.000 0.770 87 P CB 0.206 31.991 31.700 0.142 0.000 1.206 88 T N 0.845 115.567 114.554 0.281 0.000 2.866 88 T HA 0.032 4.404 4.350 0.036 0.000 0.293 88 T C 0.315 175.185 174.700 0.283 0.000 1.005 88 T CA 0.870 63.164 62.100 0.324 0.000 1.162 88 T CB -0.500 68.507 68.868 0.231 0.000 0.968 88 T HN 0.379 nan 8.240 nan 0.000 0.530 89 E N 1.545 121.941 120.200 0.327 0.000 2.220 89 E HA 0.573 4.945 4.350 0.036 0.000 0.256 89 E C 0.040 176.844 176.600 0.340 0.000 0.881 89 E CA -0.640 55.900 56.400 0.233 0.000 0.766 89 E CB 0.792 30.549 29.700 0.095 0.000 1.187 89 E HN 0.510 nan 8.360 nan 0.000 0.419 90 A N 4.514 127.487 122.820 0.255 0.000 2.220 90 A HA 0.199 4.540 4.320 0.036 0.000 0.211 90 A C 0.272 177.867 177.584 0.019 0.000 1.176 90 A CA -0.209 51.909 52.037 0.136 0.000 0.834 90 A CB 0.069 19.081 19.000 0.019 0.000 0.868 90 A HN 0.471 nan 8.150 nan 0.000 0.488 91 L N 0.805 122.045 121.223 0.028 0.000 2.295 91 L HA 0.320 4.681 4.340 0.036 0.000 0.288 91 L C 1.491 178.367 176.870 0.010 0.000 1.079 91 L CA -0.189 54.647 54.840 -0.007 0.000 0.830 91 L CB 0.234 42.285 42.059 -0.014 0.000 1.200 91 L HN 0.428 nan 8.230 nan 0.000 0.438 92 R N 4.048 124.556 120.500 0.015 0.000 2.119 92 R HA -0.208 4.153 4.340 0.036 0.000 0.246 92 R C 1.442 177.750 176.300 0.012 0.000 1.146 92 R CA 1.854 57.975 56.100 0.035 0.000 0.962 92 R CB -0.038 30.283 30.300 0.035 0.000 0.863 92 R HN 0.816 nan 8.270 nan 0.000 0.442 93 A N 0.362 123.179 122.820 -0.005 0.000 2.235 93 A HA -0.028 4.313 4.320 0.036 0.000 0.208 93 A C 0.723 178.290 177.584 -0.028 0.000 1.172 93 A CA -0.050 51.978 52.037 -0.014 0.000 0.786 93 A CB -0.111 18.880 19.000 -0.014 0.000 0.804 93 A HN 0.405 nan 8.150 nan 0.000 0.479 94 Q N 1.525 121.302 119.800 -0.038 0.000 2.274 94 Q HA 0.187 4.548 4.340 0.036 0.000 0.280 94 Q C -0.811 175.134 176.000 -0.092 0.000 1.047 94 Q CA 0.896 56.661 55.803 -0.064 0.000 0.907 94 Q CB 0.073 28.763 28.738 -0.079 0.000 1.171 94 Q HN 0.556 nan 8.270 nan 0.000 0.381 95 E N 3.419 123.569 120.200 -0.083 0.000 2.165 95 E HA 0.112 4.483 4.350 0.036 0.000 0.266 95 E C 0.079 176.623 176.600 -0.093 0.000 0.889 95 E CA -0.415 55.931 56.400 -0.090 0.000 0.756 95 E CB 1.375 31.038 29.700 -0.061 0.000 1.131 95 E HN 0.692 nan 8.360 nan 0.000 0.411 96 Q N 1.731 121.459 119.800 -0.120 0.000 2.061 96 Q HA -0.251 4.110 4.340 0.036 0.000 0.204 96 Q C 2.060 178.039 176.000 -0.034 0.000 0.984 96 Q CA 1.868 57.619 55.803 -0.087 0.000 0.846 96 Q CB -0.170 28.530 28.738 -0.063 0.000 0.902 96 Q HN 0.670 nan 8.270 nan 0.000 0.421 97 A N 1.547 124.352 122.820 -0.025 0.000 1.883 97 A HA -0.248 4.094 4.320 0.036 0.000 0.217 97 A C 1.950 179.546 177.584 0.020 0.000 1.186 97 A CA 1.751 53.794 52.037 0.009 0.000 0.624 97 A CB -0.370 18.634 19.000 0.007 0.000 0.822 97 A HN 0.203 nan 8.150 nan 0.000 0.444 98 K N -0.993 119.408 120.400 0.001 0.000 2.155 98 K HA -0.130 4.212 4.320 0.036 0.000 0.203 98 K C 2.087 178.694 176.600 0.011 0.000 1.052 98 K CA 1.301 57.594 56.287 0.010 0.000 0.948 98 K CB -0.039 32.460 32.500 -0.002 0.000 0.728 98 K HN 0.530 nan 8.250 nan 0.000 0.448 99 E N 1.684 121.880 120.200 -0.006 0.000 2.072 99 E HA -0.125 4.246 4.350 0.036 0.000 0.191 99 E C 1.689 178.293 176.600 0.006 0.000 0.985 99 E CA 1.137 57.533 56.400 -0.007 0.000 0.801 99 E CB -0.167 29.517 29.700 -0.028 0.000 0.750 99 E HN 0.219 nan 8.360 nan 0.000 0.452 100 I N 0.472 121.050 120.570 0.012 0.000 2.226 100 I HA -0.264 3.927 4.170 0.036 0.000 0.245 100 I C 2.775 178.941 176.117 0.081 0.000 1.100 100 I CA 1.150 62.464 61.300 0.023 0.000 1.374 100 I CB -0.386 37.635 38.000 0.034 0.000 1.057 100 I HN 0.150 nan 8.210 nan 0.000 0.413 101 R N 1.222 121.788 120.500 0.110 0.000 2.073 101 R HA -0.192 4.169 4.340 0.036 0.000 0.234 101 R C 1.617 177.983 176.300 0.110 0.000 1.134 101 R CA 1.992 58.182 56.100 0.151 0.000 0.952 101 R CB -0.584 29.773 30.300 0.095 0.000 0.850 101 R HN 0.332 nan 8.270 nan 0.000 0.433 102 D N 0.340 120.776 120.400 0.061 0.000 2.218 102 D HA -0.100 4.562 4.640 0.036 0.000 0.204 102 D C 1.262 177.584 176.300 0.036 0.000 0.976 102 D CA 1.325 55.350 54.000 0.042 0.000 0.853 102 D CB -0.072 40.742 40.800 0.023 0.000 0.939 102 D HN 0.342 nan 8.370 nan 0.000 0.481 103 A N 0.205 123.041 122.820 0.026 0.000 2.278 103 A HA 0.057 4.398 4.320 0.036 0.000 0.212 103 A C 0.611 178.188 177.584 -0.011 0.000 1.213 103 A CA 0.010 52.046 52.037 -0.002 0.000 0.840 103 A CB -0.110 18.874 19.000 -0.027 0.000 0.866 103 A HN 0.003 nan 8.150 nan 0.000 0.489 104 K N -2.331 118.101 120.400 0.052 0.000 3.069 104 K HA -0.204 4.137 4.320 0.036 0.000 0.267 104 K C 0.913 177.408 176.600 -0.176 0.000 1.082 104 K CA 1.252 57.598 56.287 0.099 0.000 0.782 104 K CB -2.284 30.253 32.500 0.061 0.000 1.230 104 K HN 1.615 nan 8.250 nan 0.000 0.488 105 G N -0.213 108.382 108.800 -0.342 0.000 2.184 105 G HA2 -0.366 3.615 3.960 0.036 0.000 0.264 105 G HA3 -0.366 3.615 3.960 0.036 0.000 0.264 105 G C -0.090 174.526 174.900 -0.474 0.000 0.975 105 G CA 0.252 44.815 45.100 -0.894 0.000 0.642 105 G HN 0.531 nan 8.290 nan 0.000 0.536 106 D N 0.975 121.216 120.400 -0.266 0.000 2.545 106 D HA 0.471 5.133 4.640 0.036 0.000 0.227 106 D C -0.136 176.079 176.300 -0.143 0.000 1.150 106 D CA 0.199 54.092 54.000 -0.177 0.000 1.046 106 D CB -0.229 40.504 40.800 -0.112 0.000 1.098 106 D HN 0.395 nan 8.370 nan 0.000 0.502 107 D N 1.301 121.601 120.400 -0.166 0.000 2.947 107 D HA 0.271 4.933 4.640 0.036 0.000 0.224 107 D C -2.063 174.132 176.300 -0.175 0.000 1.230 107 D CA -1.867 52.044 54.000 -0.149 0.000 0.871 107 D CB 1.844 42.561 40.800 -0.139 0.000 1.671 107 D HN -0.081 nan 8.370 nan 0.000 0.507 108 P HA -0.121 nan 4.420 nan 0.000 0.218 108 P C 1.335 178.480 177.300 -0.259 0.000 1.146 108 P CA 0.916 63.896 63.100 -0.199 0.000 0.813 108 P CB 0.200 31.779 31.700 -0.200 0.000 0.778 109 L N -1.771 119.250 121.223 -0.337 0.000 2.083 109 L HA -0.139 4.223 4.340 0.036 0.000 0.209 109 L C 2.191 178.929 176.870 -0.221 0.000 1.083 109 L CA 1.343 55.949 54.840 -0.389 0.000 0.752 109 L CB -0.773 41.007 42.059 -0.464 0.000 0.899 109 L HN -0.058 nan 8.230 nan 0.000 0.433 110 V N -0.719 119.088 119.914 -0.178 0.000 2.341 110 V HA -0.179 3.963 4.120 0.036 0.000 0.240 110 V C 2.674 178.702 176.094 -0.109 0.000 1.035 110 V CA 1.981 64.207 62.300 -0.124 0.000 1.033 110 V CB -0.588 31.131 31.823 -0.173 0.000 0.678 110 V HN 0.588 nan 8.190 nan 0.000 0.464 111 T N -1.280 113.194 114.554 -0.134 0.000 2.915 111 T HA -0.144 4.228 4.350 0.036 0.000 0.269 111 T C 1.843 176.501 174.700 -0.070 0.000 1.071 111 T CA 1.001 63.040 62.100 -0.101 0.000 1.132 111 T CB -0.103 68.699 68.868 -0.110 0.000 0.878 111 T HN 0.291 nan 8.240 nan 0.000 0.479 112 R N -0.103 120.344 120.500 -0.088 0.000 2.287 112 R HA 0.492 4.854 4.340 0.036 0.000 0.197 112 R C 2.031 178.304 176.300 -0.046 0.000 0.900 112 R CA 0.200 56.261 56.100 -0.065 0.000 1.052 112 R CB -0.161 30.084 30.300 -0.091 0.000 1.117 112 R HN 0.403 nan 8.270 nan 0.000 0.568 113 L N -0.715 120.464 121.223 -0.074 0.000 2.590 113 L HA 0.316 4.677 4.340 0.036 0.000 0.181 113 L C 2.325 179.271 176.870 0.126 0.000 1.134 113 L CA 0.751 55.571 54.840 -0.034 0.000 0.850 113 L CB -0.612 41.330 42.059 -0.196 0.000 1.172 113 L HN -0.023 nan 8.230 nan 0.000 0.498 114 A N 0.576 123.416 122.820 0.034 0.000 1.940 114 A HA -0.215 4.127 4.320 0.036 0.000 0.219 114 A C 2.395 180.002 177.584 0.039 0.000 1.176 114 A CA 2.032 54.094 52.037 0.042 0.000 0.631 114 A CB -0.792 18.208 19.000 -0.000 0.000 0.814 114 A HN 0.527 nan 8.150 nan 0.000 0.446 115 S N -1.313 114.406 115.700 0.032 0.000 2.500 115 S HA -0.096 4.396 4.470 0.036 0.000 0.239 115 S C 1.252 175.886 174.600 0.055 0.000 0.989 115 S CA 1.183 59.402 58.200 0.032 0.000 0.951 115 S CB -0.120 63.087 63.200 0.012 0.000 0.759 115 S HN 0.530 nan 8.310 nan 0.000 0.523 116 Q N 0.308 120.171 119.800 0.106 0.000 2.172 116 Q HA 0.347 4.708 4.340 0.036 0.000 0.217 116 Q C 1.025 177.053 176.000 0.048 0.000 0.832 116 Q CA 0.498 56.373 55.803 0.119 0.000 1.010 116 Q CB 0.548 29.413 28.738 0.211 0.000 1.133 116 Q HN 0.746 nan 8.270 nan 0.000 0.489 117 G N 0.642 109.456 108.800 0.023 0.000 2.134 117 G HA2 -0.258 3.724 3.960 0.036 0.000 0.209 117 G HA3 -0.258 3.724 3.960 0.036 0.000 0.209 117 G C -0.566 174.246 174.900 -0.146 0.000 0.993 117 G CA -0.430 44.644 45.100 -0.044 0.000 0.669 117 G HN 0.255 nan 8.290 nan 0.000 0.519 118 Y N -0.233 120.066 120.300 -0.002 0.000 2.331 118 Y HA 0.540 5.111 4.550 0.036 0.000 0.338 118 Y C 0.785 176.653 175.900 -0.054 0.000 0.992 118 Y CA -0.962 57.146 58.100 0.014 0.000 1.121 118 Y CB 1.933 40.408 38.460 0.026 0.000 1.184 118 Y HN 0.048 nan 8.280 nan 0.000 0.469 119 V N 5.502 125.470 119.914 0.089 0.000 2.470 119 V HA 0.167 4.308 4.120 0.036 0.000 0.276 119 V C -0.108 176.048 176.094 0.104 0.000 1.040 119 V CA -0.444 61.870 62.300 0.023 0.000 1.008 119 V CB 0.573 32.419 31.823 0.037 0.000 0.990 119 V HN 0.497 nan 8.190 nan 0.000 0.477 120 V N 6.101 126.060 119.914 0.075 0.000 2.459 120 V HA 0.545 4.686 4.120 0.036 0.000 0.295 120 V C -0.177 175.989 176.094 0.119 0.000 1.029 120 V CA -0.580 61.776 62.300 0.092 0.000 0.874 120 V CB 1.871 33.703 31.823 0.016 0.000 0.985 120 V HN 0.594 nan 8.190 nan 0.000 0.438 121 V N 4.137 124.152 119.914 0.168 0.000 2.531 121 V HA 0.979 5.121 4.120 0.036 0.000 0.301 121 V C 0.048 176.294 176.094 0.254 0.000 1.034 121 V CA 0.236 62.661 62.300 0.208 0.000 0.865 121 V CB 1.691 33.617 31.823 0.172 0.000 0.995 121 V HN 1.029 nan 8.190 nan 0.000 0.424 122 G N 3.408 112.366 108.800 0.263 0.000 2.662 122 G HA2 0.543 4.525 3.960 0.036 0.000 0.302 122 G HA3 0.543 4.525 3.960 0.036 0.000 0.302 122 G C -0.977 174.031 174.900 0.180 0.000 1.389 122 G CA -0.258 45.007 45.100 0.275 0.000 0.998 122 G HN 1.000 nan 8.290 nan 0.000 0.502 123 S N 0.348 116.153 115.700 0.175 0.000 2.585 123 S HA 0.286 4.778 4.470 0.036 0.000 0.277 123 S C 0.533 175.171 174.600 0.065 0.000 1.241 123 S CA -0.602 57.705 58.200 0.178 0.000 1.041 123 S CB 1.202 64.598 63.200 0.327 0.000 0.987 123 S HN 0.481 nan 8.310 nan 0.000 0.512 124 D N 2.150 122.582 120.400 0.054 0.000 2.347 124 D HA 0.145 4.807 4.640 0.036 0.000 0.215 124 D C -0.392 175.976 176.300 0.113 0.000 0.976 124 D CA 0.841 54.848 54.000 0.012 0.000 0.884 124 D CB -0.222 40.552 40.800 -0.044 0.000 0.915 124 D HN 0.682 nan 8.370 nan 0.000 0.526 125 Y N -1.620 118.779 120.300 0.166 0.000 2.516 125 Y HA -0.255 4.317 4.550 0.037 0.000 0.038 125 Y C 0.159 176.116 175.900 0.095 0.000 1.713 125 Y CA -1.130 57.045 58.100 0.125 0.000 1.413 125 Y CB -0.697 37.839 38.460 0.127 0.000 2.059 125 Y HN -0.189 nan 8.280 nan 0.000 0.255 126 L N 1.538 122.910 121.223 0.248 0.000 2.490 126 L HA 0.205 4.566 4.340 0.036 0.000 0.274 126 L C 1.281 178.287 176.870 0.227 0.000 1.201 126 L CA 1.501 56.371 54.840 0.050 0.000 0.869 126 L CB 0.225 42.114 42.059 -0.283 0.000 1.123 126 L HN 1.039 nan 8.230 nan 0.000 0.484 127 G N 3.065 111.973 108.800 0.180 0.000 2.176 127 G HA2 -0.250 3.731 3.960 0.036 0.000 0.253 127 G HA3 -0.250 3.731 3.960 0.036 0.000 0.253 127 G C -0.109 174.893 174.900 0.169 0.000 0.979 127 G CA -0.006 45.224 45.100 0.216 0.000 0.641 127 G HN 0.424 nan 8.290 nan 0.000 0.530 128 L N -0.904 120.393 121.223 0.124 0.000 2.279 128 L HA 0.736 5.098 4.340 0.036 0.000 0.262 128 L C 1.589 178.470 176.870 0.018 0.000 1.019 128 L CA -0.442 54.435 54.840 0.062 0.000 0.823 128 L CB 1.433 43.511 42.059 0.032 0.000 1.358 128 L HN 1.034 nan 8.230 nan 0.000 0.432 129 G N 0.799 109.590 108.800 -0.015 0.000 2.611 129 G HA2 -0.338 3.644 3.960 0.036 0.000 0.301 129 G HA3 -0.338 3.644 3.960 0.036 0.000 0.301 129 G C 0.412 175.296 174.900 -0.026 0.000 1.233 129 G CA 0.506 45.584 45.100 -0.036 0.000 0.993 129 G HN 0.695 nan 8.290 nan 0.000 0.553 130 K N 0.780 121.154 120.400 -0.043 0.000 2.476 130 K HA 0.373 4.714 4.320 0.036 0.000 0.196 130 K C 1.315 177.889 176.600 -0.042 0.000 1.025 130 K CA 0.537 56.801 56.287 -0.039 0.000 1.138 130 K CB 0.286 32.758 32.500 -0.047 0.000 0.860 130 K HN 0.407 nan 8.250 nan 0.000 0.515 131 S N 2.187 117.866 115.700 -0.035 0.000 2.573 131 S HA -0.017 4.475 4.470 0.036 0.000 0.277 131 S C 1.166 175.775 174.600 0.014 0.000 1.346 131 S CA -0.514 57.669 58.200 -0.029 0.000 1.034 131 S CB 0.446 63.646 63.200 0.001 0.000 0.879 131 S HN 0.466 nan 8.310 nan 0.000 0.528 132 N N 2.939 121.656 118.700 0.028 0.000 2.353 132 N HA -0.080 4.681 4.740 0.036 0.000 0.185 132 N C -0.108 175.456 175.510 0.091 0.000 1.098 132 N CA 0.038 53.116 53.050 0.046 0.000 0.872 132 N CB -0.380 38.129 38.487 0.036 0.000 0.970 132 N HN 0.586 nan 8.380 nan 0.000 0.467 133 Y N 1.678 121.937 120.300 -0.069 0.000 2.610 133 Y HA 0.177 4.749 4.550 0.037 0.000 0.332 133 Y C 1.708 177.563 175.900 -0.074 0.000 1.201 133 Y CA -0.090 57.946 58.100 -0.107 0.000 1.465 133 Y CB 0.929 39.277 38.460 -0.186 0.000 1.283 133 Y HN 0.194 nan 8.280 nan 0.000 0.563 134 A N 5.092 127.748 122.820 -0.274 0.000 2.121 134 A HA 0.007 4.349 4.320 0.036 0.000 0.218 134 A C -0.286 177.322 177.584 0.041 0.000 1.154 134 A CA 1.563 53.537 52.037 -0.105 0.000 0.679 134 A CB -0.758 18.169 19.000 -0.121 0.000 0.795 134 A HN 0.766 nan 8.150 nan 0.000 0.458 135 Y N -4.320 115.947 120.300 -0.056 0.000 2.725 135 Y HA 0.621 5.201 4.550 0.050 0.000 0.333 135 Y C -0.595 175.512 175.900 0.345 0.000 1.242 135 Y CA -1.767 56.379 58.100 0.077 0.000 1.059 135 Y CB 0.515 38.878 38.460 -0.162 0.000 1.306 135 Y HN 0.124 nan 8.280 nan 0.000 0.454 136 H N 1.958 121.271 119.070 0.405 0.000 2.551 136 H HA 0.423 5.002 4.556 0.038 0.000 0.321 136 H C -2.774 172.815 175.328 0.436 0.000 1.028 136 H CA -2.607 53.644 56.048 0.338 0.000 1.215 136 H CB 2.213 32.239 29.762 0.440 0.000 1.414 136 H HN 0.453 nan 8.280 nan 0.000 0.480 137 P HA -0.021 nan 4.420 nan 0.000 0.241 137 P C -0.864 176.180 177.300 -0.427 0.000 1.760 137 P CA -0.098 62.927 63.100 -0.125 0.000 1.081 137 P CB -1.117 30.528 31.700 -0.092 0.000 1.975 138 Y N 3.698 123.671 120.300 -0.544 0.000 2.650 138 Y HA -0.010 4.560 4.550 0.033 0.000 0.331 138 Y C 1.324 177.096 175.900 -0.214 0.000 1.165 138 Y CA -0.020 57.797 58.100 -0.472 0.000 1.473 138 Y CB -0.185 37.965 38.460 -0.517 0.000 1.224 138 Y HN 0.236 nan 8.280 nan 0.000 0.533 139 L N 4.687 125.551 121.223 -0.599 0.000 4.291 139 L HA -0.337 4.024 4.340 0.036 0.000 0.413 139 L C -0.096 176.667 176.870 -0.179 0.000 1.162 139 L CA 0.823 55.301 54.840 -0.603 0.000 0.961 139 L CB -1.648 39.931 42.059 -0.801 0.000 2.095 139 L HN 0.781 nan 8.230 nan 0.000 0.838 140 H N -0.029 118.941 119.070 -0.167 0.000 2.820 140 H HA 0.223 4.803 4.556 0.040 0.000 0.278 140 H C 1.189 176.497 175.328 -0.032 0.000 1.142 140 H CA 0.261 56.281 56.048 -0.047 0.000 1.346 140 H CB 1.063 30.778 29.762 -0.078 0.000 1.438 140 H HN 0.241 nan 8.280 nan 0.000 0.473 141 S N 3.815 119.424 115.700 -0.152 0.000 2.368 141 S HA -0.288 4.203 4.470 0.036 0.000 0.226 141 S C 2.358 176.724 174.600 -0.390 0.000 1.044 141 S CA 1.532 59.581 58.200 -0.252 0.000 1.062 141 S CB -0.224 62.837 63.200 -0.232 0.000 0.931 141 S HN 0.799 nan 8.310 nan 0.000 0.440 142 A N 1.648 124.115 122.820 -0.589 0.000 1.892 142 A HA -0.173 4.169 4.320 0.036 0.000 0.218 142 A C 2.389 179.794 177.584 -0.299 0.000 1.188 142 A CA 2.440 54.214 52.037 -0.439 0.000 0.631 142 A CB -0.986 17.760 19.000 -0.424 0.000 0.822 142 A HN 0.677 nan 8.150 nan 0.000 0.447 143 S N -0.965 114.563 115.700 -0.287 0.000 2.496 143 S HA 0.014 4.506 4.470 0.036 0.000 0.224 143 S C 1.560 176.080 174.600 -0.135 0.000 0.996 143 S CA 0.887 59.034 58.200 -0.088 0.000 0.927 143 S CB -0.167 63.072 63.200 0.065 0.000 0.774 143 S HN 0.653 nan 8.310 nan 0.000 0.524 144 E N 1.656 121.730 120.200 -0.211 0.000 2.072 144 E HA 0.008 4.380 4.350 0.036 0.000 0.191 144 E C 2.357 178.842 176.600 -0.191 0.000 0.985 144 E CA 1.000 57.228 56.400 -0.287 0.000 0.801 144 E CB -0.305 29.205 29.700 -0.317 0.000 0.750 144 E HN 0.694 nan 8.360 nan 0.000 0.452 145 A N 1.276 123.983 122.820 -0.189 0.000 1.873 145 A HA -0.182 4.159 4.320 0.036 0.000 0.215 145 A C 2.339 179.862 177.584 -0.101 0.000 1.186 145 A CA 1.850 53.791 52.037 -0.160 0.000 0.616 145 A CB -0.668 18.218 19.000 -0.191 0.000 0.823 145 A HN 0.332 nan 8.150 nan 0.000 0.442 146 S N 0.420 116.071 115.700 -0.082 0.000 2.368 146 S HA -0.026 4.466 4.470 0.036 0.000 0.225 146 S C 2.105 176.729 174.600 0.040 0.000 1.030 146 S CA 1.470 59.655 58.200 -0.026 0.000 0.999 146 S CB -0.755 62.427 63.200 -0.031 0.000 0.844 146 S HN 0.917 nan 8.310 nan 0.000 0.459 147 A N 1.610 124.461 122.820 0.052 0.000 1.930 147 A HA 0.003 4.344 4.320 0.036 0.000 0.217 147 A C 2.416 180.127 177.584 0.211 0.000 1.175 147 A CA 1.972 54.119 52.037 0.183 0.000 0.627 147 A CB -1.523 17.583 19.000 0.178 0.000 0.815 147 A HN 0.578 nan 8.150 nan 0.000 0.443 148 T N 0.210 114.823 114.554 0.097 0.000 2.770 148 T HA -0.041 4.330 4.350 0.036 0.000 0.263 148 T C 1.817 176.488 174.700 -0.048 0.000 1.039 148 T CA 1.408 63.539 62.100 0.051 0.000 1.142 148 T CB -0.370 68.497 68.868 -0.002 0.000 0.868 148 T HN 0.402 nan 8.240 nan 0.000 0.435 149 I N 1.418 121.928 120.570 -0.099 0.000 2.163 149 I HA -0.195 3.997 4.170 0.036 0.000 0.243 149 I C 2.211 178.304 176.117 -0.040 0.000 1.085 149 I CA 1.280 62.468 61.300 -0.187 0.000 1.347 149 I CB -0.315 37.608 38.000 -0.128 0.000 1.044 149 I HN 0.131 nan 8.210 nan 0.000 0.408 150 D N 0.764 121.187 120.400 0.039 0.000 2.219 150 D HA -0.084 4.577 4.640 0.036 0.000 0.205 150 D C 2.198 178.318 176.300 -0.301 0.000 0.970 150 D CA 1.259 55.295 54.000 0.061 0.000 0.851 150 D CB -0.083 40.897 40.800 0.300 0.000 0.943 150 D HN 0.349 nan 8.370 nan 0.000 0.488 151 A N 0.533 123.109 122.820 -0.406 0.000 1.898 151 A HA -0.117 4.224 4.320 0.036 0.000 0.216 151 A C 2.222 179.711 177.584 -0.158 0.000 1.181 151 A CA 0.998 52.704 52.037 -0.552 0.000 0.620 151 A CB -0.444 18.492 19.000 -0.106 0.000 0.819 151 A HN 0.130 nan 8.150 nan 0.000 0.442 152 M N -1.155 118.407 119.600 -0.063 0.000 2.175 152 M HA -0.138 4.364 4.480 0.036 0.000 0.264 152 M C 2.380 178.739 176.300 0.098 0.000 1.063 152 M CA 1.336 56.656 55.300 0.034 0.000 1.119 152 M CB -0.331 32.270 32.600 0.002 0.000 1.377 152 M HN 0.372 nan 8.290 nan 0.000 0.415 153 R N 0.195 120.766 120.500 0.118 0.000 2.073 153 R HA -0.071 4.290 4.340 0.036 0.000 0.234 153 R C 2.386 178.667 176.300 -0.031 0.000 1.134 153 R CA 1.588 57.754 56.100 0.110 0.000 0.952 153 R CB -0.533 29.849 30.300 0.136 0.000 0.850 153 R HN 0.354 nan 8.270 nan 0.000 0.433 154 A N 1.136 123.883 122.820 -0.122 0.000 1.930 154 A HA -0.080 4.261 4.320 0.036 0.000 0.217 154 A C 2.345 179.692 177.584 -0.396 0.000 1.175 154 A CA 1.583 53.513 52.037 -0.180 0.000 0.627 154 A CB -0.591 18.353 19.000 -0.094 0.000 0.815 154 A HN 0.406 nan 8.150 nan 0.000 0.443 155 A N -0.156 122.352 122.820 -0.521 0.000 1.902 155 A HA -0.172 4.169 4.320 0.036 0.000 0.217 155 A C 2.221 179.648 177.584 -0.262 0.000 1.181 155 A CA 1.559 53.249 52.037 -0.577 0.000 0.623 155 A CB -0.477 18.305 19.000 -0.364 0.000 0.818 155 A HN 0.533 nan 8.150 nan 0.000 0.443 156 R N -0.297 120.127 120.500 -0.127 0.000 2.127 156 R HA -0.087 4.274 4.340 0.036 0.000 0.238 156 R C 2.455 178.719 176.300 -0.060 0.000 1.134 156 R CA 1.521 57.590 56.100 -0.053 0.000 0.975 156 R CB -0.282 30.012 30.300 -0.011 0.000 0.865 156 R HN 0.526 nan 8.270 nan 0.000 0.447 157 S N -0.014 115.634 115.700 -0.086 0.000 2.383 157 S HA -0.077 4.415 4.470 0.036 0.000 0.227 157 S C 2.029 176.599 174.600 -0.051 0.000 1.026 157 S CA 1.005 59.171 58.200 -0.057 0.000 0.981 157 S CB -0.011 63.153 63.200 -0.060 0.000 0.818 157 S HN 0.075 nan 8.310 nan 0.000 0.472 158 V N 2.221 122.057 119.914 -0.130 0.000 2.343 158 V HA -0.148 3.993 4.120 0.036 0.000 0.247 158 V C 2.135 178.217 176.094 -0.020 0.000 1.051 158 V CA 1.517 63.750 62.300 -0.112 0.000 1.036 158 V CB -0.714 30.948 31.823 -0.269 0.000 0.654 158 V HN 0.417 nan 8.190 nan 0.000 0.451 159 L N -0.352 120.846 121.223 -0.042 0.000 2.141 159 L HA -0.206 4.156 4.340 0.036 0.000 0.209 159 L C 2.619 179.513 176.870 0.042 0.000 1.094 159 L CA 1.681 56.529 54.840 0.012 0.000 0.763 159 L CB -0.561 41.506 42.059 0.012 0.000 0.908 159 L HN 0.407 nan 8.230 nan 0.000 0.437 160 Q N -0.431 119.391 119.800 0.036 0.000 2.119 160 Q HA -0.269 4.093 4.340 0.036 0.000 0.201 160 Q C 2.180 178.222 176.000 0.070 0.000 0.972 160 Q CA 1.641 57.470 55.803 0.043 0.000 0.847 160 Q CB -0.006 28.752 28.738 0.033 0.000 0.903 160 Q HN 0.518 nan 8.270 nan 0.000 0.433 161 H N -0.034 119.034 119.070 -0.003 0.000 2.423 161 H HA 0.013 4.591 4.556 0.036 0.000 0.297 161 H C 1.501 176.849 175.328 0.032 0.000 1.075 161 H CA 1.333 57.387 56.048 0.010 0.000 1.342 161 H CB 0.088 29.851 29.762 0.002 0.000 1.395 161 H HN 0.221 nan 8.280 nan 0.000 0.530 162 L N -0.009 121.245 121.223 0.052 0.000 2.591 162 L HA 0.063 4.425 4.340 0.036 0.000 0.228 162 L C 0.513 177.397 176.870 0.024 0.000 1.133 162 L CA 0.372 55.238 54.840 0.044 0.000 0.880 162 L CB 0.041 42.182 42.059 0.135 0.000 1.033 162 L HN 0.212 nan 8.230 nan 0.000 0.450 163 K N -0.500 119.907 120.400 0.012 0.000 3.129 163 K HA -0.144 4.198 4.320 0.036 0.000 0.273 163 K C -0.046 176.580 176.600 0.043 0.000 1.123 163 K CA 0.454 56.749 56.287 0.013 0.000 0.800 163 K CB -2.296 30.198 32.500 -0.011 0.000 1.238 163 K HN 0.203 nan 8.250 nan 0.000 0.492 164 T N 3.282 117.882 114.554 0.076 0.000 2.779 164 T HA 0.173 4.545 4.350 0.036 0.000 0.296 164 T C -1.802 172.964 174.700 0.110 0.000 0.938 164 T CA -0.918 61.261 62.100 0.132 0.000 1.119 164 T CB 0.660 69.626 68.868 0.165 0.000 0.891 164 T HN 0.078 nan 8.240 nan 0.000 0.526 165 P HA 0.265 nan 4.420 nan 0.000 0.276 165 P C -0.886 176.422 177.300 0.013 0.000 1.243 165 P CA -0.255 62.841 63.100 -0.006 0.000 0.768 165 P CB 0.658 32.301 31.700 -0.096 0.000 0.856 166 L N 2.633 123.873 121.223 0.028 0.000 2.334 166 L HA 0.248 4.609 4.340 0.036 0.000 0.276 166 L C 1.902 178.780 176.870 0.013 0.000 1.014 166 L CA -0.521 54.355 54.840 0.060 0.000 0.815 166 L CB 1.849 43.956 42.059 0.081 0.000 1.268 166 L HN 0.357 nan 8.230 nan 0.000 0.428 167 S N 0.591 116.303 115.700 0.020 0.000 2.428 167 S HA -0.009 4.483 4.470 0.036 0.000 0.230 167 S C 1.358 175.968 174.600 0.016 0.000 1.014 167 S CA 0.728 58.929 58.200 0.002 0.000 0.957 167 S CB 0.040 63.247 63.200 0.012 0.000 0.784 167 S HN 1.141 nan 8.310 nan 0.000 0.499 168 G N 0.647 109.476 108.800 0.049 0.000 2.213 168 G HA2 -0.218 3.764 3.960 0.036 0.000 0.226 168 G HA3 -0.218 3.764 3.960 0.036 0.000 0.226 168 G C -0.061 174.910 174.900 0.119 0.000 0.992 168 G CA 0.027 45.158 45.100 0.051 0.000 0.632 168 G HN 0.598 nan 8.290 nan 0.000 0.511 169 K N 0.469 120.953 120.400 0.140 0.000 2.205 169 K HA 0.626 4.968 4.320 0.036 0.000 0.279 169 K C -0.102 176.615 176.600 0.196 0.000 1.027 169 K CA -0.434 55.979 56.287 0.209 0.000 0.932 169 K CB 2.296 34.903 32.500 0.180 0.000 1.032 169 K HN 0.068 nan 8.250 nan 0.000 0.466 170 V N 4.024 124.058 119.914 0.200 0.000 2.769 170 V HA 0.515 4.657 4.120 0.036 0.000 0.312 170 V C -0.336 175.840 176.094 0.136 0.000 1.061 170 V CA -0.883 61.530 62.300 0.188 0.000 0.931 170 V CB 1.803 33.773 31.823 0.245 0.000 1.010 170 V HN 0.753 nan 8.190 nan 0.000 0.433 171 M N 3.912 123.591 119.600 0.132 0.000 2.631 171 M HA 0.700 5.202 4.480 0.036 0.000 0.288 171 M C -1.647 174.702 176.300 0.082 0.000 1.260 171 M CA -0.528 54.834 55.300 0.104 0.000 0.842 171 M CB 2.761 35.444 32.600 0.139 0.000 1.743 171 M HN 0.330 nan 8.290 nan 0.000 0.461 172 L N 0.205 121.464 121.223 0.061 0.000 2.422 172 L HA 0.835 5.197 4.340 0.036 0.000 0.264 172 L C -0.688 176.224 176.870 0.070 0.000 0.984 172 L CA -0.467 54.403 54.840 0.050 0.000 0.819 172 L CB 2.305 44.359 42.059 -0.008 0.000 1.330 172 L HN 0.779 nan 8.230 nan 0.000 0.410 173 S N 0.330 116.087 115.700 0.095 0.000 2.588 173 S HA 0.943 5.435 4.470 0.036 0.000 0.269 173 S C -1.194 173.275 174.600 -0.218 0.000 1.157 173 S CA 0.026 58.283 58.200 0.096 0.000 0.824 173 S CB 2.204 65.599 63.200 0.324 0.000 1.126 173 S HN 1.014 nan 8.310 nan 0.000 0.464 174 G N 0.886 109.386 108.800 -0.501 0.000 2.519 174 G HA2 0.477 4.458 3.960 0.036 0.000 0.292 174 G HA3 0.477 4.458 3.960 0.036 0.000 0.292 174 G C -2.491 172.098 174.900 -0.518 0.000 1.507 174 G CA -0.534 43.890 45.100 -1.126 0.000 0.806 174 G HN 0.937 nan 8.290 nan 0.000 0.523 175 Y N 1.444 121.410 120.300 -0.556 0.000 2.376 175 Y HA 0.654 5.227 4.550 0.038 0.000 0.340 175 Y C 0.849 176.737 175.900 -0.020 0.000 0.965 175 Y CA 0.610 58.649 58.100 -0.102 0.000 1.078 175 Y CB 1.963 40.497 38.460 0.125 0.000 1.193 175 Y HN 1.717 nan 8.280 nan 0.000 0.452 176 S N 2.426 117.783 115.700 -0.571 0.000 4.151 176 S HA -0.414 4.077 4.470 0.036 0.000 0.617 176 S C 1.616 176.117 174.600 -0.166 0.000 1.878 176 S CA 1.902 59.834 58.200 -0.447 0.000 4.245 176 S CB -1.671 61.059 63.200 -0.783 0.000 0.205 176 S HN 1.031 nan 8.310 nan 0.000 0.468 177 Q N 1.224 120.963 119.800 -0.102 0.000 2.170 177 Q HA -0.062 4.300 4.340 0.036 0.000 0.203 177 Q C 2.122 178.107 176.000 -0.026 0.000 0.976 177 Q CA 1.968 57.745 55.803 -0.044 0.000 0.858 177 Q CB -1.058 27.732 28.738 0.085 0.000 0.907 177 Q HN 0.808 nan 8.270 nan 0.000 0.433 178 G N -0.217 108.540 108.800 -0.072 0.000 2.462 178 G HA2 -0.214 3.767 3.960 0.036 0.000 0.220 178 G HA3 -0.214 3.767 3.960 0.036 0.000 0.220 178 G C 1.231 176.039 174.900 -0.153 0.000 1.121 178 G CA 0.702 45.709 45.100 -0.155 0.000 0.758 178 G HN 0.519 nan 8.290 nan 0.000 0.559 179 G N -0.448 108.321 108.800 -0.051 0.000 2.421 179 G HA2 -0.130 3.852 3.960 0.036 0.000 0.217 179 G HA3 -0.130 3.852 3.960 0.036 0.000 0.217 179 G C 1.467 176.502 174.900 0.224 0.000 1.143 179 G CA 1.108 46.269 45.100 0.102 0.000 0.784 179 G HN 0.580 nan 8.290 nan 0.000 0.541 180 H N 0.377 119.473 119.070 0.044 0.000 2.326 180 H HA -0.088 4.490 4.556 0.036 0.000 0.301 180 H C 2.744 178.048 175.328 -0.039 0.000 1.081 180 H CA 2.338 58.413 56.048 0.043 0.000 1.334 180 H CB -0.205 29.505 29.762 -0.087 0.000 1.385 180 H HN 0.266 nan 8.280 nan 0.000 0.504 181 T N -1.249 113.275 114.554 -0.050 0.000 2.867 181 T HA -0.040 4.332 4.350 0.036 0.000 0.268 181 T C 2.153 176.758 174.700 -0.159 0.000 1.057 181 T CA 1.216 63.219 62.100 -0.162 0.000 1.136 181 T CB -0.640 68.115 68.868 -0.189 0.000 0.874 181 T HN 0.450 nan 8.240 nan 0.000 0.466 182 A N 1.418 124.168 122.820 -0.118 0.000 1.877 182 A HA 0.079 4.420 4.320 0.036 0.000 0.216 182 A C 2.526 180.049 177.584 -0.101 0.000 1.186 182 A CA 1.836 53.811 52.037 -0.105 0.000 0.620 182 A CB -0.894 18.054 19.000 -0.087 0.000 0.822 182 A HN 0.633 nan 8.150 nan 0.000 0.443 183 M N -0.560 118.992 119.600 -0.081 0.000 2.175 183 M HA -0.066 4.436 4.480 0.036 0.000 0.264 183 M C 2.258 178.420 176.300 -0.230 0.000 1.063 183 M CA 1.461 56.716 55.300 -0.075 0.000 1.119 183 M CB -0.210 32.387 32.600 -0.005 0.000 1.377 183 M HN 0.427 nan 8.290 nan 0.000 0.415 184 A N -0.259 122.369 122.820 -0.319 0.000 1.902 184 A HA -0.157 4.185 4.320 0.036 0.000 0.217 184 A C 2.045 179.422 177.584 -0.344 0.000 1.181 184 A CA 2.322 54.116 52.037 -0.405 0.000 0.623 184 A CB -1.265 17.479 19.000 -0.426 0.000 0.818 184 A HN 0.563 nan 8.150 nan 0.000 0.443 185 T N -0.507 113.891 114.554 -0.259 0.000 2.777 185 T HA -0.177 4.195 4.350 0.036 0.000 0.266 185 T C 2.072 176.641 174.700 -0.219 0.000 1.040 185 T CA 1.508 63.476 62.100 -0.219 0.000 1.141 185 T CB -0.254 68.507 68.868 -0.178 0.000 0.868 185 T HN 0.661 nan 8.240 nan 0.000 0.444 186 Q N 1.048 120.731 119.800 -0.195 0.000 2.030 186 Q HA -0.179 4.182 4.340 0.036 0.000 0.204 186 Q C 2.520 178.373 176.000 -0.245 0.000 0.986 186 Q CA 1.453 57.172 55.803 -0.139 0.000 0.843 186 Q CB -0.117 28.610 28.738 -0.018 0.000 0.904 186 Q HN 0.399 nan 8.270 nan 0.000 0.420 187 R N -0.022 120.131 120.500 -0.578 0.000 2.083 187 R HA -0.224 4.138 4.340 0.036 0.000 0.237 187 R C 2.170 178.182 176.300 -0.480 0.000 1.137 187 R CA 1.877 57.406 56.100 -0.952 0.000 0.951 187 R CB -0.167 29.201 30.300 -1.555 0.000 0.851 187 R HN 0.226 nan 8.270 nan 0.000 0.434 188 E N 0.563 120.551 120.200 -0.353 0.000 2.072 188 E HA -0.145 4.227 4.350 0.036 0.000 0.191 188 E C 1.823 178.361 176.600 -0.103 0.000 0.985 188 E CA 1.302 57.590 56.400 -0.186 0.000 0.801 188 E CB -0.127 29.488 29.700 -0.142 0.000 0.750 188 E HN 0.294 nan 8.360 nan 0.000 0.452 189 I N 1.156 121.661 120.570 -0.108 0.000 2.179 189 I HA -0.202 3.989 4.170 0.036 0.000 0.242 189 I C 2.159 178.267 176.117 -0.016 0.000 1.088 189 I CA 1.453 62.738 61.300 -0.025 0.000 1.357 189 I CB -1.197 36.776 38.000 -0.045 0.000 1.051 189 I HN 0.280 nan 8.210 nan 0.000 0.409 190 E N 0.733 120.898 120.200 -0.058 0.000 2.118 190 E HA -0.187 4.184 4.350 0.036 0.000 0.195 190 E C 2.251 178.803 176.600 -0.081 0.000 0.992 190 E CA 1.439 57.817 56.400 -0.037 0.000 0.804 190 E CB -0.053 29.657 29.700 0.016 0.000 0.741 190 E HN 0.495 nan 8.360 nan 0.000 0.458 191 A N 0.420 123.129 122.820 -0.184 0.000 1.935 191 A HA -0.094 4.248 4.320 0.036 0.000 0.214 191 A C 1.508 178.815 177.584 -0.462 0.000 1.178 191 A CA 1.028 52.843 52.037 -0.370 0.000 0.640 191 A CB -0.035 18.623 19.000 -0.570 0.000 0.825 191 A HN 0.224 nan 8.150 nan 0.000 0.447 192 H N -2.339 116.725 119.070 -0.010 0.000 3.622 192 H HA 0.368 4.945 4.556 0.036 0.000 0.259 192 H C -0.025 175.326 175.328 0.038 0.000 1.145 192 H CA 0.176 56.229 56.048 0.008 0.000 1.178 192 H CB 0.565 30.325 29.762 -0.004 0.000 1.542 192 H HN 0.349 nan 8.280 nan 0.000 0.586 193 L N 1.386 122.705 121.223 0.160 0.000 3.393 193 L HA 0.171 4.532 4.340 0.036 0.000 0.319 193 L C 1.398 178.381 176.870 0.188 0.000 1.309 193 L CA 0.033 54.987 54.840 0.190 0.000 0.962 193 L CB 0.738 42.971 42.059 0.291 0.000 1.391 193 L HN -0.015 nan 8.230 nan 0.000 0.607 194 S N -1.168 114.602 115.700 0.116 0.000 2.453 194 S HA -0.112 4.379 4.470 0.036 0.000 0.231 194 S C 1.864 176.530 174.600 0.110 0.000 1.005 194 S CA 0.527 58.790 58.200 0.104 0.000 0.949 194 S CB 0.053 63.285 63.200 0.054 0.000 0.774 194 S HN 0.392 nan 8.310 nan 0.000 0.510 195 K N 1.603 122.050 120.400 0.078 0.000 2.116 195 K HA 0.026 4.367 4.320 0.036 0.000 0.203 195 K C 2.115 178.711 176.600 -0.006 0.000 1.052 195 K CA 1.322 57.639 56.287 0.050 0.000 0.952 195 K CB -0.248 32.268 32.500 0.026 0.000 0.729 195 K HN 0.626 nan 8.250 nan 0.000 0.446 196 E N -0.968 119.196 120.200 -0.059 0.000 2.158 196 E HA -0.064 4.308 4.350 0.036 0.000 0.191 196 E C -0.572 175.723 176.600 -0.508 0.000 0.982 196 E CA 0.518 56.740 56.400 -0.295 0.000 0.823 196 E CB 0.236 29.720 29.700 -0.361 0.000 0.766 196 E HN 0.059 nan 8.360 nan 0.000 0.468 197 F N 0.413 120.396 119.950 0.055 0.000 2.513 197 F HA 0.213 4.762 4.527 0.036 0.000 0.358 197 F C -0.570 175.275 175.800 0.075 0.000 1.118 197 F CA -0.916 57.120 58.000 0.060 0.000 1.037 197 F CB 1.193 40.213 39.000 0.033 0.000 1.276 197 F HN -0.013 nan 8.300 nan 0.000 0.446 198 H N 3.895 123.052 119.070 0.144 0.000 3.224 198 H HA 0.303 4.881 4.556 0.036 0.000 0.265 198 H C -0.583 174.812 175.328 0.113 0.000 1.461 198 H CA -0.362 55.745 56.048 0.098 0.000 1.509 198 H CB 0.108 29.904 29.762 0.056 0.000 1.686 198 H HN 0.440 nan 8.280 nan 0.000 0.514 199 L N 6.078 127.221 121.223 -0.134 0.000 2.418 199 L HA 0.014 4.375 4.340 0.036 0.000 0.274 199 L C 0.950 177.710 176.870 -0.182 0.000 1.135 199 L CA 0.366 55.151 54.840 -0.090 0.000 0.870 199 L CB 0.792 42.820 42.059 -0.050 0.000 1.154 199 L HN 0.694 nan 8.230 nan 0.000 0.462 200 V N 1.479 121.357 119.914 -0.059 0.000 3.604 200 V HA 0.780 4.922 4.120 0.036 0.000 0.277 200 V C 0.397 176.495 176.094 0.007 0.000 1.399 200 V CA 0.486 62.768 62.300 -0.030 0.000 1.034 200 V CB 0.009 31.865 31.823 0.056 0.000 0.824 200 V HN 0.793 nan 8.190 nan 0.000 0.439 201 A N -0.295 122.536 122.820 0.020 0.000 2.577 201 A HA 0.790 5.131 4.320 0.036 0.000 0.297 201 A C -0.789 176.809 177.584 0.024 0.000 1.060 201 A CA 0.272 52.325 52.037 0.026 0.000 0.697 201 A CB 1.601 20.636 19.000 0.058 0.000 1.281 201 A HN 0.617 nan 8.150 nan 0.000 0.402 202 S N 0.232 115.938 115.700 0.011 0.000 2.571 202 S HA 0.744 5.236 4.470 0.036 0.000 0.284 202 S C -0.692 173.917 174.600 0.015 0.000 1.128 202 S CA 0.317 58.523 58.200 0.010 0.000 0.970 202 S CB 1.400 64.596 63.200 -0.007 0.000 1.039 202 S HN 2.245 nan 8.310 nan 0.000 0.485 203 A N 5.919 128.760 122.820 0.035 0.000 3.216 203 A HA 0.620 4.962 4.320 0.036 0.000 0.321 203 A C -3.068 174.560 177.584 0.074 0.000 1.042 203 A CA -1.336 50.732 52.037 0.053 0.000 0.838 203 A CB 0.355 19.396 19.000 0.067 0.000 1.136 203 A HN 0.561 nan 8.150 nan 0.000 0.483 204 P HA 0.254 nan 4.420 nan 0.000 0.268 204 P C -0.447 176.976 177.300 0.205 0.000 1.205 204 P CA 0.219 63.389 63.100 0.115 0.000 0.771 204 P CB 0.750 32.498 31.700 0.080 0.000 0.858 205 I N 1.667 122.364 120.570 0.211 0.000 2.418 205 I HA 0.113 4.304 4.170 0.036 0.000 0.287 205 I C 0.343 176.600 176.117 0.233 0.000 1.008 205 I CA -0.541 60.902 61.300 0.238 0.000 1.104 205 I CB 0.776 38.933 38.000 0.263 0.000 1.264 205 I HN 0.397 nan 8.210 nan 0.000 0.438 206 S N 3.517 119.350 115.700 0.222 0.000 3.559 206 S HA -0.157 4.335 4.470 0.036 0.000 0.369 206 S C 0.633 175.257 174.600 0.040 0.000 0.987 206 S CA 0.817 59.115 58.200 0.163 0.000 1.187 206 S CB -1.186 62.141 63.200 0.212 0.000 0.914 206 S HN 1.005 nan 8.310 nan 0.000 0.480 207 G N 1.270 109.979 108.800 -0.151 0.000 2.410 207 G HA2 0.625 4.607 3.960 0.036 0.000 0.330 207 G HA3 0.625 4.607 3.960 0.036 0.000 0.330 207 G C -2.445 171.919 174.900 -0.893 0.000 1.142 207 G CA -1.851 43.006 45.100 -0.406 0.000 0.902 207 G HN 0.169 nan 8.290 nan 0.000 0.491 208 P HA 0.114 nan 4.420 nan 0.000 0.219 208 P C -0.196 177.022 177.300 -0.137 0.000 1.832 208 P CA -0.446 62.478 63.100 -0.293 0.000 1.014 208 P CB -0.020 31.605 31.700 -0.124 0.000 1.939 209 Y N 1.019 121.405 120.300 0.144 0.000 2.274 209 Y HA -0.003 4.568 4.550 0.036 0.000 0.290 209 Y C 1.982 177.945 175.900 0.104 0.000 1.145 209 Y CA 0.346 58.535 58.100 0.149 0.000 1.203 209 Y CB -1.395 37.140 38.460 0.124 0.000 0.984 209 Y HN 0.230 nan 8.280 nan 0.000 0.533 210 A N 0.626 123.524 122.820 0.130 0.000 3.157 210 A HA 0.350 4.691 4.320 0.036 0.000 0.276 210 A C 1.369 178.985 177.584 0.054 0.000 1.524 210 A CA -0.314 51.764 52.037 0.070 0.000 1.236 210 A CB -0.824 18.195 19.000 0.032 0.000 1.173 210 A HN 0.371 nan 8.150 nan 0.000 0.595 211 L N 0.997 122.259 121.223 0.065 0.000 1.990 211 L HA -0.203 4.159 4.340 0.036 0.000 0.213 211 L C 2.245 179.150 176.870 0.057 0.000 1.072 211 L CA 2.782 57.651 54.840 0.047 0.000 0.755 211 L CB -0.395 41.647 42.059 -0.029 0.000 0.889 211 L HN 0.765 nan 8.230 nan 0.000 0.432 212 E N -1.181 118.993 120.200 -0.043 0.000 2.077 212 E HA -0.318 4.054 4.350 0.036 0.000 0.193 212 E C 2.193 178.799 176.600 0.011 0.000 0.989 212 E CA 1.408 57.756 56.400 -0.086 0.000 0.800 212 E CB -0.273 29.327 29.700 -0.167 0.000 0.746 212 E HN 0.719 nan 8.360 nan 0.000 0.452 213 Q N -0.123 119.679 119.800 0.004 0.000 2.124 213 Q HA -0.145 4.217 4.340 0.036 0.000 0.202 213 Q C 1.864 177.906 176.000 0.071 0.000 0.977 213 Q CA 2.010 57.819 55.803 0.010 0.000 0.850 213 Q CB -0.044 28.689 28.738 -0.009 0.000 0.901 213 Q HN 0.226 nan 8.270 nan 0.000 0.429 214 T N 0.379 115.000 114.554 0.112 0.000 2.746 214 T HA -0.108 4.264 4.350 0.036 0.000 0.267 214 T C 1.229 176.028 174.700 0.166 0.000 1.039 214 T CA 1.318 63.483 62.100 0.108 0.000 1.142 214 T CB -0.321 68.599 68.868 0.087 0.000 0.866 214 T HN 0.254 nan 8.240 nan 0.000 0.444 215 F N 0.759 120.769 119.950 0.101 0.000 2.146 215 F HA 0.030 4.581 4.527 0.039 0.000 0.298 215 F C 1.947 177.948 175.800 0.334 0.000 1.096 215 F CA 0.519 58.668 58.000 0.249 0.000 1.275 215 F CB -0.629 38.526 39.000 0.259 0.000 1.008 215 F HN 0.062 nan 8.300 nan 0.000 0.480 216 L N -0.064 121.359 121.223 0.333 0.000 1.994 216 L HA -0.220 4.142 4.340 0.036 0.000 0.208 216 L C 2.089 179.063 176.870 0.172 0.000 1.071 216 L CA 1.719 56.649 54.840 0.149 0.000 0.745 216 L CB -1.290 40.730 42.059 -0.065 0.000 0.892 216 L HN 0.031 nan 8.230 nan 0.000 0.431 217 D N -0.937 119.532 120.400 0.116 0.000 2.182 217 D HA -0.122 4.540 4.640 0.036 0.000 0.201 217 D C 1.789 178.153 176.300 0.107 0.000 0.986 217 D CA 1.307 55.358 54.000 0.085 0.000 0.847 217 D CB 0.017 40.845 40.800 0.046 0.000 0.942 217 D HN 0.236 nan 8.370 nan 0.000 0.467 218 S N -0.716 115.066 115.700 0.136 0.000 2.568 218 S HA 0.030 4.522 4.470 0.036 0.000 0.232 218 S C 1.206 175.921 174.600 0.191 0.000 0.975 218 S CA -0.705 57.557 58.200 0.103 0.000 0.949 218 S CB 0.104 63.306 63.200 0.003 0.000 0.829 218 S HN 0.400 nan 8.310 nan 0.000 0.479 219 W N 2.794 124.135 121.300 0.067 0.000 2.364 219 W HA -0.200 4.480 4.660 0.032 0.000 0.281 219 W C 2.003 178.626 176.519 0.173 0.000 1.219 219 W CA 1.454 58.865 57.345 0.110 0.000 1.220 219 W CB -0.043 29.475 29.460 0.096 0.000 1.127 219 W HN 0.501 nan 8.180 nan 0.000 0.556 220 S N -0.796 115.010 115.700 0.177 0.000 2.489 220 S HA 0.177 4.669 4.470 0.036 0.000 0.228 220 S C 1.555 176.193 174.600 0.063 0.000 0.995 220 S CA 1.187 59.469 58.200 0.137 0.000 0.934 220 S CB 0.135 63.410 63.200 0.124 0.000 0.771 220 S HN 0.414 nan 8.310 nan 0.000 0.522 221 G N 0.419 109.234 108.800 0.025 0.000 2.284 221 G HA2 -0.118 3.864 3.960 0.036 0.000 0.201 221 G HA3 -0.118 3.864 3.960 0.036 0.000 0.201 221 G C 0.097 174.984 174.900 -0.023 0.000 0.998 221 G CA 0.070 45.157 45.100 -0.022 0.000 0.651 221 G HN 1.553 nan 8.290 nan 0.000 0.489 222 S N -0.229 115.474 115.700 0.005 0.000 2.618 222 S HA 0.819 5.311 4.470 0.036 0.000 0.277 222 S C -0.652 173.958 174.600 0.016 0.000 1.138 222 S CA 0.175 58.375 58.200 -0.001 0.000 0.844 222 S CB 2.332 65.533 63.200 0.002 0.000 1.127 222 S HN 1.276 nan 8.310 nan 0.000 0.474 223 N N -0.090 118.614 118.700 0.007 0.000 3.167 223 N HA 0.711 5.473 4.740 0.036 0.000 0.323 223 N C 0.882 176.399 175.510 0.013 0.000 1.478 223 N CA -0.607 52.452 53.050 0.015 0.000 0.753 223 N CB 0.116 38.608 38.487 0.008 0.000 1.721 223 N HN 0.724 nan 8.380 nan 0.000 0.618 224 A N -0.418 122.410 122.820 0.014 0.000 2.024 224 A HA -0.052 4.289 4.320 0.036 0.000 0.220 224 A C 1.658 179.250 177.584 0.013 0.000 1.164 224 A CA 1.748 53.793 52.037 0.013 0.000 0.643 224 A CB -1.059 17.948 19.000 0.012 0.000 0.806 224 A HN 0.403 nan 8.150 nan 0.000 0.451 225 V N -1.620 118.301 119.914 0.012 0.000 2.379 225 V HA 0.356 4.498 4.120 0.036 0.000 0.243 225 V C 1.488 177.590 176.094 0.013 0.000 1.035 225 V CA 1.374 63.683 62.300 0.015 0.000 1.035 225 V CB -0.822 31.012 31.823 0.017 0.000 0.673 225 V HN 0.858 nan 8.190 nan 0.000 0.457 226 G N -0.941 107.861 108.800 0.004 0.000 2.356 226 G HA2 0.243 4.225 3.960 0.036 0.000 0.281 226 G HA3 0.243 4.225 3.960 0.036 0.000 0.281 226 G C -1.390 173.500 174.900 -0.017 0.000 1.246 226 G CA -0.336 44.764 45.100 0.000 0.000 0.889 226 G HN 0.124 nan 8.290 nan 0.000 0.486 227 E N 0.171 120.355 120.200 -0.026 0.000 2.316 227 E HA 0.236 4.608 4.350 0.036 0.000 0.275 227 E C -0.386 176.151 176.600 -0.105 0.000 1.029 227 E CA -0.411 55.958 56.400 -0.052 0.000 0.871 227 E CB 0.569 30.242 29.700 -0.045 0.000 1.022 227 E HN 0.358 nan 8.360 nan 0.000 0.418 228 N N 3.540 122.172 118.700 -0.113 0.000 3.245 228 N HA 0.036 4.797 4.740 0.036 0.000 0.296 228 N C 0.246 175.618 175.510 -0.230 0.000 1.254 228 N CA 0.106 53.059 53.050 -0.163 0.000 1.190 228 N CB 0.208 38.626 38.487 -0.116 0.000 1.460 228 N HN 0.429 nan 8.380 nan 0.000 0.538 229 T N 0.560 114.891 114.554 -0.370 0.000 2.680 229 T HA -0.195 4.177 4.350 0.036 0.000 0.268 229 T C 0.709 175.146 174.700 -0.439 0.000 1.033 229 T CA 1.569 63.390 62.100 -0.466 0.000 1.152 229 T CB -0.325 68.099 68.868 -0.740 0.000 0.859 229 T HN 0.441 nan 8.240 nan 0.000 0.452 230 F N 0.936 120.762 119.950 -0.208 0.000 2.732 230 F HA 0.413 4.961 4.527 0.035 0.000 0.303 230 F C 2.198 177.916 175.800 -0.138 0.000 1.110 230 F CA -0.980 56.890 58.000 -0.216 0.000 1.355 230 F CB -1.056 37.751 39.000 -0.322 0.000 1.081 230 F HN 0.146 nan 8.300 nan 0.000 0.565 231 G N 1.128 109.911 108.800 -0.028 0.000 2.442 231 G HA2 -0.220 3.762 3.960 0.036 0.000 0.219 231 G HA3 -0.220 3.762 3.960 0.036 0.000 0.219 231 G C 1.750 176.635 174.900 -0.026 0.000 1.141 231 G CA 0.781 45.851 45.100 -0.049 0.000 0.763 231 G HN 0.209 nan 8.290 nan 0.000 0.554 232 I N 0.828 121.338 120.570 -0.101 0.000 2.226 232 I HA -0.081 4.111 4.170 0.036 0.000 0.245 232 I C 2.704 178.750 176.117 -0.118 0.000 1.100 232 I CA 0.775 61.925 61.300 -0.249 0.000 1.374 232 I CB -0.955 36.715 38.000 -0.550 0.000 1.057 232 I HN 0.099 nan 8.210 nan 0.000 0.413 233 L N 0.084 121.298 121.223 -0.015 0.000 2.023 233 L HA -0.134 4.228 4.340 0.036 0.000 0.205 233 L C 2.647 179.524 176.870 0.012 0.000 1.073 233 L CA 1.611 56.502 54.840 0.084 0.000 0.745 233 L CB -1.347 40.813 42.059 0.169 0.000 0.900 233 L HN 0.234 nan 8.230 nan 0.000 0.435 234 L N -0.483 120.785 121.223 0.075 0.000 2.056 234 L HA -0.087 4.274 4.340 0.036 0.000 0.207 234 L C 2.656 179.676 176.870 0.251 0.000 1.078 234 L CA 1.252 56.176 54.840 0.140 0.000 0.749 234 L CB -1.107 41.035 42.059 0.138 0.000 0.901 234 L HN 0.314 nan 8.230 nan 0.000 0.433 235 G N -0.868 108.069 108.800 0.227 0.000 2.408 235 G HA2 -0.212 3.770 3.960 0.036 0.000 0.217 235 G HA3 -0.212 3.770 3.960 0.036 0.000 0.217 235 G C 1.747 176.930 174.900 0.472 0.000 1.150 235 G CA 0.885 46.260 45.100 0.458 0.000 0.776 235 G HN 0.319 nan 8.290 nan 0.000 0.542 236 S N -0.802 115.075 115.700 0.295 0.000 2.383 236 S HA -0.074 4.418 4.470 0.036 0.000 0.227 236 S C 1.855 176.363 174.600 -0.153 0.000 1.026 236 S CA 0.645 58.994 58.200 0.248 0.000 0.981 236 S CB -0.437 62.862 63.200 0.164 0.000 0.818 236 S HN 0.547 nan 8.310 nan 0.000 0.472 237 Y N 1.810 121.651 120.300 -0.765 0.000 2.145 237 Y HA -0.244 4.326 4.550 0.033 0.000 0.286 237 Y C 2.584 178.470 175.900 -0.025 0.000 1.145 237 Y CA 0.800 58.390 58.100 -0.850 0.000 1.148 237 Y CB -0.305 37.580 38.460 -0.958 0.000 0.981 237 Y HN 0.324 nan 8.280 nan 0.000 0.507 238 A N 0.473 123.591 122.820 0.497 0.000 1.902 238 A HA -0.212 4.130 4.320 0.036 0.000 0.217 238 A C 2.113 179.942 177.584 0.407 0.000 1.181 238 A CA 1.882 54.282 52.037 0.604 0.000 0.623 238 A CB -1.037 18.413 19.000 0.751 0.000 0.818 238 A HN 0.583 nan 8.150 nan 0.000 0.443 239 I N -0.602 120.054 120.570 0.143 0.000 2.179 239 I HA -0.213 3.978 4.170 0.036 0.000 0.242 239 I C 2.368 178.529 176.117 0.074 0.000 1.088 239 I CA 1.209 62.376 61.300 -0.222 0.000 1.357 239 I CB -0.352 37.474 38.000 -0.290 0.000 1.051 239 I HN 0.154 nan 8.210 nan 0.000 0.409 240 V N 1.012 121.041 119.914 0.191 0.000 2.343 240 V HA -0.302 3.840 4.120 0.036 0.000 0.247 240 V C 2.673 178.741 176.094 -0.044 0.000 1.051 240 V CA 2.032 64.389 62.300 0.094 0.000 1.036 240 V CB -0.988 30.949 31.823 0.190 0.000 0.654 240 V HN 0.502 nan 8.190 nan 0.000 0.451 241 A N -0.666 122.298 122.820 0.240 0.000 1.898 241 A HA -0.186 4.156 4.320 0.036 0.000 0.216 241 A C 2.192 179.875 177.584 0.166 0.000 1.181 241 A CA 1.826 54.055 52.037 0.321 0.000 0.620 241 A CB -0.448 18.805 19.000 0.422 0.000 0.819 241 A HN 0.395 nan 8.150 nan 0.000 0.442 242 M N -0.709 119.010 119.600 0.197 0.000 2.279 242 M HA -0.134 4.367 4.480 0.036 0.000 0.264 242 M C 2.181 178.551 176.300 0.117 0.000 1.062 242 M CA 1.745 57.197 55.300 0.254 0.000 1.099 242 M CB -1.092 31.753 32.600 0.409 0.000 1.394 242 M HN 0.645 nan 8.290 nan 0.000 0.426 243 Q N 0.054 119.799 119.800 -0.092 0.000 2.046 243 Q HA -0.147 4.215 4.340 0.036 0.000 0.200 243 Q C 1.935 177.752 176.000 -0.305 0.000 0.975 243 Q CA 1.788 57.403 55.803 -0.313 0.000 0.836 243 Q CB -0.338 28.008 28.738 -0.653 0.000 0.896 243 Q HN 0.490 nan 8.270 nan 0.000 0.428 244 H N -0.712 118.165 119.070 -0.322 0.000 2.387 244 H HA -0.028 4.551 4.556 0.037 0.000 0.299 244 H C 1.930 176.928 175.328 -0.549 0.000 1.090 244 H CA 1.935 57.591 56.048 -0.653 0.000 1.332 244 H CB -0.447 28.475 29.762 -1.400 0.000 1.386 244 H HN 0.324 nan 8.280 nan 0.000 0.516 245 T N 0.104 114.524 114.554 -0.223 0.000 2.770 245 T HA -0.095 4.277 4.350 0.036 0.000 0.263 245 T C 1.649 176.074 174.700 -0.459 0.000 1.039 245 T CA 1.200 63.109 62.100 -0.318 0.000 1.142 245 T CB -0.257 68.252 68.868 -0.598 0.000 0.868 245 T HN 0.392 nan 8.240 nan 0.000 0.435 246 Y N 0.496 120.760 120.300 -0.061 0.000 2.481 246 Y HA 0.337 4.902 4.550 0.024 0.000 0.258 246 Y C 0.983 176.846 175.900 -0.063 0.000 1.103 246 Y CA -0.489 57.585 58.100 -0.042 0.000 1.287 246 Y CB 0.091 38.539 38.460 -0.021 0.000 1.108 246 Y HN -0.008 nan 8.280 nan 0.000 0.529 247 K N 1.689 122.089 120.400 -0.000 0.000 3.071 247 K HA -0.235 4.106 4.320 0.036 0.000 0.262 247 K C -0.181 176.393 176.600 -0.043 0.000 0.977 247 K CA 0.790 57.034 56.287 -0.072 0.000 0.721 247 K CB -1.412 31.057 32.500 -0.053 0.000 1.293 247 K HN 0.553 nan 8.250 nan 0.000 0.475 248 N N -0.626 118.061 118.700 -0.021 0.000 2.160 248 N HA 0.071 4.833 4.740 0.036 0.000 0.226 248 N C 0.687 176.189 175.510 -0.015 0.000 1.256 248 N CA -0.117 52.931 53.050 -0.003 0.000 0.890 248 N CB 0.306 38.814 38.487 0.034 0.000 1.116 248 N HN 0.131 nan 8.380 nan 0.000 0.517 249 I N -0.071 120.441 120.570 -0.096 0.000 2.556 249 I HA 0.174 4.366 4.170 0.036 0.000 0.251 249 I C 0.041 176.161 176.117 0.005 0.000 1.105 249 I CA 0.711 61.979 61.300 -0.053 0.000 1.436 249 I CB -0.225 37.707 38.000 -0.113 0.000 1.139 249 I HN 0.181 nan 8.210 nan 0.000 0.438 250 Y N -3.081 117.209 120.300 -0.016 0.000 2.638 250 Y HA 0.591 5.151 4.550 0.018 0.000 0.335 250 Y C -0.050 175.846 175.900 -0.007 0.000 1.155 250 Y CA -1.396 56.691 58.100 -0.021 0.000 1.046 250 Y CB 0.389 38.815 38.460 -0.056 0.000 1.303 250 Y HN -0.225 nan 8.280 nan 0.000 0.460 251 L N 0.607 121.989 121.223 0.265 0.000 2.307 251 L HA 0.190 4.552 4.340 0.036 0.000 0.211 251 L C -0.381 176.635 176.870 0.244 0.000 1.099 251 L CA 0.932 55.878 54.840 0.176 0.000 0.816 251 L CB 0.063 42.183 42.059 0.101 0.000 0.952 251 L HN 0.847 nan 8.230 nan 0.000 0.455 252 E N -2.900 117.467 120.200 0.277 0.000 2.335 252 E HA 0.271 4.642 4.350 0.036 0.000 0.280 252 E C -2.416 174.044 176.600 -0.234 0.000 0.918 252 E CA -1.822 54.647 56.400 0.116 0.000 0.765 252 E CB 1.056 30.779 29.700 0.038 0.000 1.218 252 E HN -0.305 nan 8.360 nan 0.000 0.425 253 P HA -0.244 nan 4.420 nan 0.000 0.219 253 P C 1.271 178.362 177.300 -0.349 0.000 1.153 253 P CA 2.466 65.118 63.100 -0.746 0.000 0.865 253 P CB 0.112 31.623 31.700 -0.314 0.000 0.788 254 G N -0.698 107.988 108.800 -0.191 0.000 2.498 254 G HA2 -0.265 3.717 3.960 0.036 0.000 0.219 254 G HA3 -0.265 3.717 3.960 0.036 0.000 0.219 254 G C 1.370 176.213 174.900 -0.096 0.000 1.119 254 G CA 0.395 45.437 45.100 -0.097 0.000 0.766 254 G HN 0.372 nan 8.290 nan 0.000 0.552 255 Q N -0.713 119.002 119.800 -0.142 0.000 2.369 255 Q HA 0.090 4.452 4.340 0.036 0.000 0.206 255 Q C 2.226 178.141 176.000 -0.141 0.000 0.963 255 Q CA 0.598 56.354 55.803 -0.078 0.000 0.894 255 Q CB 0.273 29.005 28.738 -0.010 0.000 0.965 255 Q HN 0.470 nan 8.270 nan 0.000 0.475 256 V N -1.064 118.650 119.914 -0.334 0.000 3.013 256 V HA 0.102 4.243 4.120 0.036 0.000 0.238 256 V C 0.066 175.845 176.094 -0.525 0.000 1.161 256 V CA 0.486 62.397 62.300 -0.648 0.000 1.170 256 V CB 0.364 31.473 31.823 -1.190 0.000 0.917 256 V HN 0.065 nan 8.190 nan 0.000 0.478 257 F N 0.714 120.534 119.950 -0.217 0.000 2.421 257 F HA 0.538 5.082 4.527 0.028 0.000 0.337 257 F C 0.580 176.285 175.800 -0.158 0.000 1.105 257 F CA -0.693 57.160 58.000 -0.244 0.000 1.049 257 F CB 0.784 39.588 39.000 -0.326 0.000 1.139 257 F HN -0.017 nan 8.300 nan 0.000 0.479 258 Q N 1.603 121.439 119.800 0.060 0.000 2.417 258 Q HA 0.119 4.480 4.340 0.036 0.000 0.241 258 Q C -0.701 175.303 176.000 0.007 0.000 1.008 258 Q CA -0.620 55.224 55.803 0.068 0.000 0.901 258 Q CB 0.753 29.562 28.738 0.118 0.000 1.259 258 Q HN 0.493 nan 8.270 nan 0.000 0.489 259 D N 1.931 122.263 120.400 -0.114 0.000 2.362 259 D HA 0.042 4.703 4.640 0.036 0.000 0.242 259 D C -1.507 174.436 176.300 -0.594 0.000 1.132 259 D CA -1.181 52.658 54.000 -0.269 0.000 0.907 259 D CB 0.680 41.364 40.800 -0.193 0.000 1.195 259 D HN 0.353 nan 8.370 nan 0.000 0.429 260 P HA 0.031 nan 4.420 nan 0.000 0.255 260 P C 0.932 177.949 177.300 -0.472 0.000 1.248 260 P CA 0.204 62.931 63.100 -0.623 0.000 0.807 260 P CB 0.076 31.404 31.700 -0.619 0.000 1.150 261 W N 1.595 122.852 121.300 -0.071 0.000 2.342 261 W HA -0.070 4.608 4.660 0.031 0.000 0.297 261 W C 2.541 178.938 176.519 -0.204 0.000 1.213 261 W CA 0.579 57.864 57.345 -0.099 0.000 1.251 261 W CB -1.567 27.839 29.460 -0.090 0.000 1.136 261 W HN -0.060 nan 8.180 nan 0.000 0.526 262 A N 1.277 124.089 122.820 -0.013 0.000 1.917 262 A HA -0.170 4.171 4.320 0.036 0.000 0.219 262 A C 2.141 179.650 177.584 -0.125 0.000 1.182 262 A CA 2.669 54.657 52.037 -0.082 0.000 0.633 262 A CB -1.205 17.766 19.000 -0.048 0.000 0.819 262 A HN 0.292 nan 8.150 nan 0.000 0.448 263 A N -0.115 122.643 122.820 -0.103 0.000 2.119 263 A HA -0.004 4.338 4.320 0.036 0.000 0.216 263 A C 1.968 179.504 177.584 -0.080 0.000 1.152 263 A CA 1.412 53.396 52.037 -0.088 0.000 0.708 263 A CB -0.265 18.682 19.000 -0.087 0.000 0.805 263 A HN 0.723 nan 8.150 nan 0.000 0.460 264 K N -1.189 119.165 120.400 -0.076 0.000 2.348 264 K HA 0.228 4.570 4.320 0.036 0.000 0.194 264 K C 1.494 178.032 176.600 -0.102 0.000 1.052 264 K CA 0.705 56.950 56.287 -0.069 0.000 1.004 264 K CB -0.382 32.103 32.500 -0.025 0.000 0.873 264 K HN 0.052 nan 8.250 nan 0.000 0.523 265 V N 2.751 122.581 119.914 -0.140 0.000 2.287 265 V HA -0.273 3.869 4.120 0.036 0.000 0.248 265 V C 1.883 177.962 176.094 -0.025 0.000 1.053 265 V CA 2.121 64.333 62.300 -0.146 0.000 1.027 265 V CB -0.197 31.288 31.823 -0.563 0.000 0.646 265 V HN 0.382 nan 8.190 nan 0.000 0.447 266 E N -0.092 120.096 120.200 -0.020 0.000 2.077 266 E HA -0.159 4.212 4.350 0.036 0.000 0.193 266 E C -0.246 176.391 176.600 0.062 0.000 0.989 266 E CA 1.636 58.096 56.400 0.100 0.000 0.800 266 E CB -1.044 28.735 29.700 0.131 0.000 0.746 266 E HN 0.589 nan 8.360 nan 0.000 0.452 267 P HA -0.073 nan 4.420 nan 0.000 0.230 267 P C 0.986 178.191 177.300 -0.159 0.000 1.158 267 P CA 0.901 63.965 63.100 -0.060 0.000 0.769 267 P CB 0.097 31.758 31.700 -0.065 0.000 0.807 268 L N -3.068 117.972 121.223 -0.304 0.000 2.354 268 L HA 0.106 4.468 4.340 0.036 0.000 0.212 268 L C 0.325 176.657 176.870 -0.896 0.000 1.091 268 L CA 0.462 54.908 54.840 -0.656 0.000 0.828 268 L CB -0.108 41.355 42.059 -0.993 0.000 0.973 268 L HN -0.127 nan 8.230 nan 0.000 0.461 269 F N 1.500 121.333 119.950 -0.195 0.000 2.363 269 F HA 0.393 4.940 4.527 0.033 0.000 0.366 269 F C -2.130 173.659 175.800 -0.018 0.000 1.083 269 F CA -2.789 54.975 58.000 -0.393 0.000 1.176 269 F CB 0.303 38.980 39.000 -0.539 0.000 1.432 269 F HN -0.168 nan 8.300 nan 0.000 0.482 270 P HA 0.690 nan 4.420 nan 0.000 0.284 270 P C -0.151 177.114 177.300 -0.059 0.000 1.287 270 P CA -0.210 62.898 63.100 0.013 0.000 0.824 270 P CB 2.813 34.621 31.700 0.179 0.000 1.180 271 G N 0.351 109.084 108.800 -0.110 0.000 2.726 271 G HA2 0.212 4.193 3.960 0.036 0.000 0.198 271 G HA3 0.212 4.193 3.960 0.036 0.000 0.198 271 G C -0.054 174.795 174.900 -0.084 0.000 1.195 271 G CA -0.383 44.654 45.100 -0.107 0.000 0.951 271 G HN 0.261 nan 8.290 nan 0.000 0.532 272 K N 0.395 120.740 120.400 -0.090 0.000 2.404 272 K HA 0.249 4.590 4.320 0.036 0.000 0.194 272 K C 0.536 177.094 176.600 -0.069 0.000 1.023 272 K CA 0.352 56.599 56.287 -0.066 0.000 1.094 272 K CB 0.617 33.084 32.500 -0.056 0.000 0.841 272 K HN 0.401 nan 8.250 nan 0.000 0.523 273 Q N 0.504 120.245 119.800 -0.099 0.000 2.365 273 Q HA 0.222 4.584 4.340 0.036 0.000 0.269 273 Q C -0.422 175.532 176.000 -0.076 0.000 1.061 273 Q CA -0.506 55.245 55.803 -0.086 0.000 0.816 273 Q CB 2.279 30.951 28.738 -0.110 0.000 1.325 273 Q HN 0.075 nan 8.270 nan 0.000 0.446 274 S N 0.862 116.542 115.700 -0.034 0.000 2.645 274 S HA 0.195 4.686 4.470 0.036 0.000 0.266 274 S C 0.836 175.442 174.600 0.010 0.000 1.258 274 S CA -0.600 57.596 58.200 -0.006 0.000 0.990 274 S CB 0.736 63.940 63.200 0.008 0.000 0.967 274 S HN 0.645 nan 8.310 nan 0.000 0.556 275 L N 1.667 122.915 121.223 0.041 0.000 2.083 275 L HA -0.058 4.304 4.340 0.036 0.000 0.209 275 L C 2.910 179.825 176.870 0.074 0.000 1.083 275 L CA 2.626 57.505 54.840 0.065 0.000 0.752 275 L CB -1.406 40.684 42.059 0.053 0.000 0.899 275 L HN 1.106 nan 8.230 nan 0.000 0.433 276 T N -4.712 109.877 114.554 0.058 0.000 2.777 276 T HA -0.167 4.205 4.350 0.036 0.000 0.266 276 T C 1.683 176.465 174.700 0.136 0.000 1.040 276 T CA 1.176 63.343 62.100 0.112 0.000 1.141 276 T CB -0.546 68.370 68.868 0.080 0.000 0.868 276 T HN 0.277 nan 8.240 nan 0.000 0.444 277 D N 1.442 121.885 120.400 0.072 0.000 2.092 277 D HA -0.063 4.598 4.640 0.036 0.000 0.193 277 D C 2.187 178.516 176.300 0.048 0.000 0.994 277 D CA 1.329 55.356 54.000 0.044 0.000 0.828 277 D CB -0.381 40.423 40.800 0.006 0.000 0.963 277 D HN 0.427 nan 8.370 nan 0.000 0.450 278 M N -0.443 119.187 119.600 0.050 0.000 2.108 278 M HA -0.162 4.340 4.480 0.036 0.000 0.261 278 M C 2.188 178.550 176.300 0.103 0.000 1.066 278 M CA 1.122 56.450 55.300 0.048 0.000 1.107 278 M CB -0.294 32.330 32.600 0.041 0.000 1.356 278 M HN -0.029 nan 8.290 nan 0.000 0.406 279 F N 1.054 121.019 119.950 0.025 0.000 2.084 279 F HA -0.180 4.368 4.527 0.035 0.000 0.296 279 F C 1.791 177.628 175.800 0.063 0.000 1.111 279 F CA 1.407 59.443 58.000 0.061 0.000 1.224 279 F CB -0.298 38.765 39.000 0.105 0.000 0.991 279 F HN -0.068 nan 8.300 nan 0.000 0.471 280 L N 0.562 121.792 121.223 0.011 0.000 2.201 280 L HA -0.160 4.202 4.340 0.036 0.000 0.212 280 L C 1.472 178.279 176.870 -0.106 0.000 1.105 280 L CA 1.384 56.173 54.840 -0.085 0.000 0.775 280 L CB -1.028 41.062 42.059 0.052 0.000 0.913 280 L HN 0.220 nan 8.230 nan 0.000 0.440 281 N N -1.204 117.456 118.700 -0.067 0.000 2.205 281 N HA 0.007 4.769 4.740 0.036 0.000 0.201 281 N C -0.314 175.161 175.510 -0.058 0.000 1.128 281 N CA 0.063 53.082 53.050 -0.053 0.000 0.867 281 N CB 0.339 38.813 38.487 -0.023 0.000 0.996 281 N HN 0.034 nan 8.380 nan 0.000 0.503 282 D N 0.202 120.545 120.400 -0.095 0.000 2.708 282 D HA -0.142 4.520 4.640 0.036 0.000 0.236 282 D C 1.217 177.507 176.300 -0.017 0.000 1.146 282 D CA 1.232 55.182 54.000 -0.084 0.000 0.662 282 D CB -1.395 39.356 40.800 -0.081 0.000 1.059 282 D HN 0.452 nan 8.370 nan 0.000 0.428 283 T N -3.054 111.497 114.554 -0.005 0.000 2.803 283 T HA -0.075 4.297 4.350 0.036 0.000 0.269 283 T C 1.159 175.904 174.700 0.076 0.000 1.052 283 T CA 0.715 62.837 62.100 0.038 0.000 1.136 283 T CB 0.332 69.197 68.868 -0.005 0.000 0.864 283 T HN 0.396 nan 8.240 nan 0.000 0.467 284 L N 1.902 123.087 121.223 -0.063 0.000 2.341 284 L HA 0.525 4.887 4.340 0.036 0.000 0.267 284 L C -2.336 174.264 176.870 -0.449 0.000 1.009 284 L CA -3.018 51.635 54.840 -0.312 0.000 0.819 284 L CB 2.150 44.028 42.059 -0.301 0.000 1.323 284 L HN -0.067 nan 8.230 nan 0.000 0.425 285 P HA 0.048 nan 4.420 nan 0.000 0.271 285 P C -0.501 176.560 177.300 -0.399 0.000 1.233 285 P CA -0.311 62.468 63.100 -0.536 0.000 0.789 285 P CB 0.775 32.093 31.700 -0.638 0.000 0.951 286 S N 0.621 116.178 115.700 -0.239 0.000 2.600 286 S HA 0.049 4.541 4.470 0.036 0.000 0.265 286 S C 1.389 175.879 174.600 -0.184 0.000 1.325 286 S CA -0.540 57.566 58.200 -0.156 0.000 1.002 286 S CB -0.054 63.089 63.200 -0.095 0.000 0.921 286 S HN 0.377 nan 8.310 nan 0.000 0.554 287 I N 1.530 122.022 120.570 -0.131 0.000 2.423 287 I HA -0.180 4.012 4.170 0.036 0.000 0.254 287 I C 1.640 177.686 176.117 -0.119 0.000 1.151 287 I CA 1.691 62.907 61.300 -0.139 0.000 1.421 287 I CB -0.801 37.135 38.000 -0.106 0.000 1.079 287 I HN 0.913 nan 8.210 nan 0.000 0.431 288 D N -0.845 119.500 120.400 -0.091 0.000 2.371 288 D HA -0.144 4.518 4.640 0.036 0.000 0.221 288 D C 1.327 177.580 176.300 -0.078 0.000 0.986 288 D CA 0.847 54.806 54.000 -0.068 0.000 0.899 288 D CB -0.312 40.461 40.800 -0.045 0.000 0.902 288 D HN 0.288 nan 8.370 nan 0.000 0.530 289 K N 0.316 120.648 120.400 -0.114 0.000 2.593 289 K HA 0.154 4.496 4.320 0.036 0.000 0.208 289 K C 1.088 177.599 176.600 -0.148 0.000 1.051 289 K CA -0.163 56.061 56.287 -0.105 0.000 1.111 289 K CB 1.229 33.672 32.500 -0.095 0.000 0.849 289 K HN 0.015 nan 8.250 nan 0.000 0.479 290 V N 1.417 121.224 119.914 -0.179 0.000 2.407 290 V HA -0.262 3.880 4.120 0.036 0.000 0.248 290 V C 1.720 177.640 176.094 -0.290 0.000 1.055 290 V CA 1.906 64.071 62.300 -0.225 0.000 1.049 290 V CB -0.113 31.584 31.823 -0.209 0.000 0.662 290 V HN 0.329 nan 8.190 nan 0.000 0.455 291 K N 0.410 120.638 120.400 -0.286 0.000 2.362 291 K HA -0.047 4.295 4.320 0.036 0.000 0.200 291 K C 1.874 178.408 176.600 -0.110 0.000 1.046 291 K CA 1.403 57.513 56.287 -0.296 0.000 0.952 291 K CB -0.134 32.273 32.500 -0.155 0.000 0.753 291 K HN 0.702 nan 8.250 nan 0.000 0.466 292 S N -0.974 114.705 115.700 -0.036 0.000 2.540 292 S HA 0.018 4.510 4.470 0.036 0.000 0.218 292 S C 1.328 176.020 174.600 0.153 0.000 0.977 292 S CA -0.474 57.767 58.200 0.067 0.000 0.918 292 S CB -0.039 63.219 63.200 0.097 0.000 0.806 292 S HN 0.327 nan 8.310 nan 0.000 0.496 293 Y N 1.400 121.617 120.300 -0.138 0.000 2.353 293 Y HA 0.499 5.073 4.550 0.040 0.000 0.294 293 Y C -0.145 175.637 175.900 -0.196 0.000 1.135 293 Y CA -0.743 57.179 58.100 -0.298 0.000 1.176 293 Y CB 0.146 38.184 38.460 -0.704 0.000 1.124 293 Y HN 0.219 nan 8.280 nan 0.000 0.537 294 F N 2.143 122.032 119.950 -0.101 0.000 2.379 294 F HA 0.318 4.865 4.527 0.032 0.000 0.332 294 F C 0.332 176.140 175.800 0.013 0.000 1.096 294 F CA -1.163 56.783 58.000 -0.091 0.000 1.105 294 F CB 0.525 39.585 39.000 0.100 0.000 1.189 294 F HN -0.101 nan 8.300 nan 0.000 0.515 295 Q N 3.611 123.570 119.800 0.265 0.000 2.330 295 Q HA 0.047 4.409 4.340 0.036 0.000 0.279 295 Q C -1.573 174.605 176.000 0.296 0.000 1.024 295 Q CA -1.172 54.755 55.803 0.208 0.000 0.900 295 Q CB 0.591 29.417 28.738 0.147 0.000 1.221 295 Q HN 0.336 nan 8.270 nan 0.000 0.396 296 P HA -0.219 nan 4.420 nan 0.000 0.216 296 P C 1.169 178.622 177.300 0.255 0.000 1.157 296 P CA 1.941 65.185 63.100 0.240 0.000 0.880 296 P CB 0.142 31.937 31.700 0.159 0.000 0.791 297 G N -1.083 107.843 108.800 0.209 0.000 2.459 297 G HA2 -0.304 3.677 3.960 0.036 0.000 0.217 297 G HA3 -0.304 3.677 3.960 0.036 0.000 0.217 297 G C 1.430 176.462 174.900 0.220 0.000 1.183 297 G CA 0.648 45.858 45.100 0.183 0.000 0.776 297 G HN 0.222 nan 8.290 nan 0.000 0.552 298 F N 0.087 120.121 119.950 0.140 0.000 2.134 298 F HA -0.039 4.512 4.527 0.040 0.000 0.299 298 F C 2.317 178.261 175.800 0.241 0.000 1.097 298 F CA 1.220 59.304 58.000 0.140 0.000 1.264 298 F CB -0.356 38.690 39.000 0.076 0.000 1.001 298 F HN 0.185 nan 8.300 nan 0.000 0.479 299 Y N 1.074 121.457 120.300 0.138 0.000 2.207 299 Y HA -0.208 4.362 4.550 0.033 0.000 0.287 299 Y C 2.727 178.777 175.900 0.249 0.000 1.156 299 Y CA 1.792 60.008 58.100 0.194 0.000 1.182 299 Y CB -0.750 37.855 38.460 0.241 0.000 0.979 299 Y HN 0.210 nan 8.280 nan 0.000 0.521 300 S N -1.942 113.814 115.700 0.093 0.000 2.478 300 S HA -0.042 4.450 4.470 0.036 0.000 0.222 300 S C 1.625 176.169 174.600 -0.093 0.000 1.008 300 S CA 0.736 58.929 58.200 -0.011 0.000 0.928 300 S CB -0.210 63.029 63.200 0.065 0.000 0.781 300 S HN 0.507 nan 8.310 nan 0.000 0.518 301 D N 0.980 121.320 120.400 -0.100 0.000 2.123 301 D HA -0.033 4.628 4.640 0.036 0.000 0.200 301 D C 1.580 177.724 176.300 -0.261 0.000 0.976 301 D CA 0.722 54.641 54.000 -0.134 0.000 0.831 301 D CB -0.337 40.432 40.800 -0.051 0.000 0.974 301 D HN 0.283 nan 8.370 nan 0.000 0.469 302 F N 1.844 121.442 119.950 -0.588 0.000 2.063 302 F HA -0.122 4.423 4.527 0.031 0.000 0.298 302 F C -1.007 174.383 175.800 -0.684 0.000 1.109 302 F CA 1.697 59.235 58.000 -0.770 0.000 1.212 302 F CB -1.270 36.941 39.000 -1.316 0.000 0.973 302 F HN 0.114 nan 8.300 nan 0.000 0.480 303 P HA -0.058 nan 4.420 nan 0.000 0.224 303 P C 1.160 178.189 177.300 -0.453 0.000 1.157 303 P CA 1.845 64.519 63.100 -0.709 0.000 0.799 303 P CB -0.189 31.239 31.700 -0.453 0.000 0.809 304 S N -1.949 113.548 115.700 -0.337 0.000 2.577 304 S HA 0.148 4.640 4.470 0.036 0.000 0.219 304 S C 0.564 175.034 174.600 -0.217 0.000 0.962 304 S CA -0.387 57.677 58.200 -0.228 0.000 0.921 304 S CB -0.823 62.288 63.200 -0.149 0.000 0.789 304 S HN -0.010 nan 8.310 nan 0.000 0.497 305 N N 1.676 120.207 118.700 -0.281 0.000 2.581 305 N HA 0.370 5.132 4.740 0.036 0.000 0.279 305 N C -2.319 173.024 175.510 -0.278 0.000 1.124 305 N CA -1.969 50.947 53.050 -0.224 0.000 0.833 305 N CB 1.925 40.316 38.487 -0.159 0.000 1.338 305 N HN -0.118 nan 8.380 nan 0.000 0.533 306 P HA -0.053 nan 4.420 nan 0.000 0.225 306 P C 0.610 177.787 177.300 -0.204 0.000 1.148 306 P CA 0.676 63.622 63.100 -0.258 0.000 0.779 306 P CB 0.364 31.942 31.700 -0.203 0.000 0.780 307 A N -0.524 122.204 122.820 -0.153 0.000 2.251 307 A HA 0.001 4.343 4.320 0.036 0.000 0.209 307 A C 1.083 178.616 177.584 -0.084 0.000 1.187 307 A CA -0.189 51.783 52.037 -0.108 0.000 0.823 307 A CB -1.460 17.493 19.000 -0.079 0.000 0.846 307 A HN 0.241 nan 8.150 nan 0.000 0.486 308 N N 1.164 119.802 118.700 -0.103 0.000 2.357 308 N HA 0.011 4.773 4.740 0.036 0.000 0.257 308 N C -1.035 174.489 175.510 0.022 0.000 1.250 308 N CA -0.572 52.464 53.050 -0.023 0.000 0.862 308 N CB 0.933 39.386 38.487 -0.056 0.000 1.066 308 N HN 0.044 nan 8.380 nan 0.000 0.468 309 P HA -0.206 nan 4.420 nan 0.000 0.215 309 P C 1.170 178.549 177.300 0.133 0.000 1.157 309 P CA 1.277 64.426 63.100 0.081 0.000 0.868 309 P CB -0.172 31.590 31.700 0.102 0.000 0.788 310 F N 1.615 121.628 119.950 0.105 0.000 2.186 310 F HA -0.068 4.478 4.527 0.032 0.000 0.299 310 F C 2.691 178.530 175.800 0.065 0.000 1.090 310 F CA 1.090 59.152 58.000 0.104 0.000 1.307 310 F CB -0.901 38.242 39.000 0.240 0.000 1.019 310 F HN -0.278 nan 8.300 nan 0.000 0.489 311 R N 0.137 120.635 120.500 -0.003 0.000 2.081 311 R HA -0.152 4.210 4.340 0.036 0.000 0.235 311 R C 2.308 178.428 176.300 -0.299 0.000 1.131 311 R CA 1.731 57.675 56.100 -0.261 0.000 0.960 311 R CB -0.321 29.723 30.300 -0.427 0.000 0.856 311 R HN 0.365 nan 8.270 nan 0.000 0.436 312 Q N 0.154 119.826 119.800 -0.214 0.000 2.124 312 Q HA -0.167 4.195 4.340 0.036 0.000 0.202 312 Q C 1.372 177.195 176.000 -0.295 0.000 0.977 312 Q CA 1.478 57.148 55.803 -0.223 0.000 0.850 312 Q CB -0.059 28.575 28.738 -0.174 0.000 0.901 312 Q HN 0.468 nan 8.270 nan 0.000 0.429 313 D N 0.695 120.901 120.400 -0.323 0.000 2.144 313 D HA -0.076 4.585 4.640 0.036 0.000 0.200 313 D C 2.046 178.154 176.300 -0.321 0.000 0.978 313 D CA 0.716 54.459 54.000 -0.429 0.000 0.833 313 D CB -0.099 40.562 40.800 -0.232 0.000 0.961 313 D HN 0.202 nan 8.370 nan 0.000 0.470 314 L N 0.574 121.548 121.223 -0.413 0.000 2.072 314 L HA -0.067 4.295 4.340 0.036 0.000 0.205 314 L C 2.520 179.231 176.870 -0.264 0.000 1.079 314 L CA 0.918 55.499 54.840 -0.432 0.000 0.752 314 L CB -0.404 41.249 42.059 -0.676 0.000 0.906 314 L HN -0.032 nan 8.230 nan 0.000 0.436 315 A N 0.322 122.992 122.820 -0.251 0.000 1.933 315 A HA -0.203 4.138 4.320 0.036 0.000 0.218 315 A C 2.339 179.850 177.584 -0.122 0.000 1.175 315 A CA 1.413 53.346 52.037 -0.173 0.000 0.628 315 A CB -0.480 18.412 19.000 -0.179 0.000 0.814 315 A HN 0.333 nan 8.150 nan 0.000 0.444 316 R N -0.245 120.166 120.500 -0.147 0.000 2.237 316 R HA -0.017 4.345 4.340 0.036 0.000 0.219 316 R C 0.449 176.732 176.300 -0.029 0.000 1.080 316 R CA 1.074 57.119 56.100 -0.093 0.000 0.995 316 R CB -0.165 30.052 30.300 -0.139 0.000 0.875 316 R HN 0.486 nan 8.270 nan 0.000 0.462 317 N N 0.603 119.288 118.700 -0.024 0.000 2.238 317 N HA 0.052 4.814 4.740 0.036 0.000 0.222 317 N C -0.454 175.116 175.510 0.102 0.000 1.133 317 N CA -0.032 53.047 53.050 0.047 0.000 0.854 317 N CB 0.328 38.861 38.487 0.077 0.000 1.041 317 N HN 0.138 nan 8.380 nan 0.000 0.510 318 N N 0.735 119.459 118.700 0.041 0.000 2.444 318 N HA 0.168 4.930 4.740 0.036 0.000 0.255 318 N C 0.348 175.919 175.510 0.102 0.000 1.255 318 N CA 0.167 53.267 53.050 0.082 0.000 0.933 318 N CB 1.208 39.718 38.487 0.038 0.000 1.143 318 N HN 0.087 nan 8.380 nan 0.000 0.453 319 L N 2.285 123.618 121.223 0.183 0.000 3.083 319 L HA 0.286 4.647 4.340 0.036 0.000 0.286 319 L C 0.784 177.985 176.870 0.552 0.000 1.307 319 L CA 0.073 55.070 54.840 0.261 0.000 0.897 319 L CB 0.210 42.394 42.059 0.207 0.000 1.306 319 L HN 0.341 nan 8.230 nan 0.000 0.569 320 L N -1.290 120.161 121.223 0.379 0.000 2.547 320 L HA 0.208 4.569 4.340 0.036 0.000 0.218 320 L C 0.840 177.901 176.870 0.317 0.000 1.048 320 L CA 0.117 55.102 54.840 0.241 0.000 0.859 320 L CB 0.364 42.443 42.059 0.034 0.000 1.128 320 L HN 0.257 nan 8.230 nan 0.000 0.483 321 E N 2.273 122.678 120.200 0.342 0.000 1.979 321 E HA 0.073 4.445 4.350 0.036 0.000 0.285 321 E C -1.202 175.647 176.600 0.414 0.000 1.188 321 E CA -0.148 56.415 56.400 0.272 0.000 1.214 321 E CB 0.070 29.856 29.700 0.143 0.000 1.210 321 E HN 0.258 nan 8.360 nan 0.000 0.477 322 W N -0.436 120.937 121.300 0.123 0.000 2.989 322 W HA 0.584 5.266 4.660 0.037 0.000 0.344 322 W C -1.996 174.545 176.519 0.037 0.000 1.233 322 W CA -1.497 55.873 57.345 0.042 0.000 1.187 322 W CB 0.563 30.012 29.460 -0.019 0.000 1.443 322 W HN -0.009 nan 8.180 nan 0.000 0.573 323 A N 3.718 126.490 122.820 -0.081 0.000 2.399 323 A HA 0.613 4.954 4.320 0.036 0.000 0.327 323 A C -2.259 175.039 177.584 -0.478 0.000 1.367 323 A CA -1.534 50.303 52.037 -0.333 0.000 0.842 323 A CB 0.156 19.081 19.000 -0.126 0.000 1.142 323 A HN 0.214 nan 8.150 nan 0.000 0.495 324 P HA 0.046 nan 4.420 nan 0.000 0.265 324 P C -0.086 176.991 177.300 -0.372 0.000 1.193 324 P CA 0.426 63.019 63.100 -0.845 0.000 0.765 324 P CB 0.917 31.813 31.700 -1.339 0.000 0.823 325 Q N 0.312 120.011 119.800 -0.169 0.000 2.396 325 Q HA 0.070 4.432 4.340 0.036 0.000 0.220 325 Q C 0.284 176.223 176.000 -0.103 0.000 0.900 325 Q CA 0.602 56.337 55.803 -0.114 0.000 0.925 325 Q CB 0.176 28.879 28.738 -0.058 0.000 1.065 325 Q HN 0.474 nan 8.270 nan 0.000 0.535 326 T N 3.253 117.750 114.554 -0.096 0.000 2.897 326 T HA 0.216 4.588 4.350 0.036 0.000 0.294 326 T C -2.513 172.133 174.700 -0.090 0.000 1.004 326 T CA -1.301 60.750 62.100 -0.081 0.000 1.106 326 T CB 0.982 69.815 68.868 -0.058 0.000 0.949 326 T HN -0.121 nan 8.240 nan 0.000 0.520 327 P HA 0.148 nan 4.420 nan 0.000 0.261 327 P C -0.686 176.584 177.300 -0.050 0.000 1.183 327 P CA 0.190 63.260 63.100 -0.051 0.000 0.761 327 P CB 0.259 31.946 31.700 -0.022 0.000 0.785 328 T N 4.238 118.753 114.554 -0.065 0.000 2.881 328 T HA 0.509 4.881 4.350 0.036 0.000 0.290 328 T C -0.938 173.745 174.700 -0.028 0.000 1.000 328 T CA -0.405 61.660 62.100 -0.059 0.000 0.978 328 T CB 0.935 69.730 68.868 -0.121 0.000 0.997 328 T HN 0.089 nan 8.240 nan 0.000 0.443 329 L N 4.280 125.501 121.223 -0.003 0.000 2.345 329 L HA 0.583 4.945 4.340 0.036 0.000 0.274 329 L C -1.595 175.298 176.870 0.038 0.000 0.999 329 L CA -0.795 54.057 54.840 0.021 0.000 0.849 329 L CB 0.690 42.768 42.059 0.031 0.000 1.220 329 L HN 0.437 nan 8.230 nan 0.000 0.422 330 L N 5.271 126.522 121.223 0.047 0.000 2.281 330 L HA 0.410 4.772 4.340 0.036 0.000 0.285 330 L C 0.063 177.006 176.870 0.121 0.000 1.074 330 L CA 0.297 55.191 54.840 0.089 0.000 0.817 330 L CB 0.902 43.016 42.059 0.093 0.000 1.168 330 L HN 0.730 nan 8.230 nan 0.000 0.434 331 c N 2.661 121.350 118.600 0.149 0.000 2.529 331 c HA 1.008 5.600 4.570 0.036 0.000 0.329 331 c C 0.380 174.566 174.090 0.161 0.000 1.194 331 c CA 0.352 56.762 56.329 0.134 0.000 1.779 331 c CB 0.661 43.240 42.510 0.116 0.000 2.322 331 c HN 0.978 nan 8.230 nan 0.000 0.500 332 G N 1.698 110.579 108.800 0.134 0.000 2.428 332 G HA2 0.542 4.524 3.960 0.036 0.000 0.304 332 G HA3 0.542 4.524 3.960 0.036 0.000 0.304 332 G C -1.666 173.302 174.900 0.114 0.000 1.303 332 G CA 0.183 45.368 45.100 0.140 0.000 0.825 332 G HN 1.118 nan 8.290 nan 0.000 0.484 333 S N -1.160 114.611 115.700 0.119 0.000 2.521 333 S HA 0.560 5.052 4.470 0.036 0.000 0.295 333 S C 1.083 175.737 174.600 0.091 0.000 1.098 333 S CA 0.555 58.814 58.200 0.099 0.000 0.999 333 S CB 1.765 65.029 63.200 0.106 0.000 1.034 333 S HN 1.191 nan 8.310 nan 0.000 0.483 334 S N 3.375 119.118 115.700 0.072 0.000 2.547 334 S HA 0.020 4.511 4.470 0.036 0.000 0.235 334 S C 1.083 175.718 174.600 0.060 0.000 0.980 334 S CA 1.238 59.474 58.200 0.060 0.000 0.941 334 S CB -0.631 62.598 63.200 0.048 0.000 0.763 334 S HN 0.815 nan 8.310 nan 0.000 0.532 335 N N 0.726 119.468 118.700 0.071 0.000 2.353 335 N HA 0.062 4.823 4.740 0.036 0.000 0.185 335 N C -0.230 175.332 175.510 0.087 0.000 1.098 335 N CA -0.023 53.070 53.050 0.073 0.000 0.872 335 N CB 0.177 38.710 38.487 0.077 0.000 0.970 335 N HN 0.233 nan 8.380 nan 0.000 0.467 336 D N 0.789 121.250 120.400 0.102 0.000 2.363 336 D HA 0.084 4.746 4.640 0.036 0.000 0.263 336 D C 0.300 176.637 176.300 0.062 0.000 1.258 336 D CA -0.000 54.073 54.000 0.122 0.000 0.907 336 D CB 0.941 41.846 40.800 0.174 0.000 1.107 336 D HN 0.232 nan 8.370 nan 0.000 0.495 337 A N 3.114 125.955 122.820 0.036 0.000 2.308 337 A HA 0.053 4.395 4.320 0.036 0.000 0.217 337 A C 1.837 179.375 177.584 -0.075 0.000 1.216 337 A CA 0.199 52.226 52.037 -0.016 0.000 0.864 337 A CB 0.302 19.291 19.000 -0.020 0.000 0.902 337 A HN 0.550 nan 8.150 nan 0.000 0.499 338 T N -0.786 113.702 114.554 -0.109 0.000 2.814 338 T HA 0.109 4.481 4.350 0.036 0.000 0.254 338 T C 0.414 174.961 174.700 -0.254 0.000 1.037 338 T CA 1.223 63.188 62.100 -0.224 0.000 1.143 338 T CB 0.062 68.696 68.868 -0.390 0.000 0.866 338 T HN 0.016 nan 8.240 nan 0.000 0.431 339 V N 3.722 123.496 119.914 -0.234 0.000 2.320 339 V HA 0.323 4.465 4.120 0.036 0.000 0.268 339 V C -2.699 173.376 176.094 -0.032 0.000 1.021 339 V CA -2.178 60.039 62.300 -0.138 0.000 0.813 339 V CB 1.021 32.777 31.823 -0.113 0.000 1.054 339 V HN 0.154 nan 8.190 nan 0.000 0.444 340 P HA 0.026 nan 4.420 nan 0.000 0.263 340 P C 1.144 178.454 177.300 0.018 0.000 1.175 340 P CA 0.305 63.408 63.100 0.004 0.000 0.761 340 P CB 0.808 32.507 31.700 -0.003 0.000 0.794 341 L N 3.021 124.270 121.223 0.044 0.000 2.450 341 L HA -0.177 4.184 4.340 0.036 0.000 0.224 341 L C 2.124 179.026 176.870 0.052 0.000 1.149 341 L CA 1.280 56.158 54.840 0.062 0.000 0.816 341 L CB -0.268 41.832 42.059 0.069 0.000 0.932 341 L HN 0.459 nan 8.230 nan 0.000 0.449 342 K N 0.078 120.496 120.400 0.031 0.000 2.160 342 K HA -0.239 4.103 4.320 0.036 0.000 0.206 342 K C 1.715 178.331 176.600 0.026 0.000 1.047 342 K CA 1.427 57.726 56.287 0.021 0.000 0.930 342 K CB -0.008 32.498 32.500 0.010 0.000 0.720 342 K HN 0.441 nan 8.250 nan 0.000 0.450 343 N N 0.595 119.310 118.700 0.025 0.000 2.036 343 N HA -0.206 4.556 4.740 0.036 0.000 0.195 343 N C 1.767 177.380 175.510 0.172 0.000 1.037 343 N CA 1.689 54.764 53.050 0.041 0.000 0.855 343 N CB -0.289 38.136 38.487 -0.103 0.000 1.033 343 N HN 0.335 nan 8.380 nan 0.000 0.423 344 A N 1.332 124.283 122.820 0.219 0.000 1.933 344 A HA -0.173 4.169 4.320 0.036 0.000 0.218 344 A C 2.185 179.811 177.584 0.070 0.000 1.175 344 A CA 1.262 53.443 52.037 0.241 0.000 0.628 344 A CB -0.517 18.621 19.000 0.230 0.000 0.814 344 A HN 0.398 nan 8.150 nan 0.000 0.444 345 Q N -0.927 118.897 119.800 0.041 0.000 2.050 345 Q HA -0.123 4.239 4.340 0.036 0.000 0.202 345 Q C 2.168 178.133 176.000 -0.058 0.000 0.980 345 Q CA 1.925 57.724 55.803 -0.007 0.000 0.840 345 Q CB -0.486 28.253 28.738 0.002 0.000 0.898 345 Q HN 0.631 nan 8.270 nan 0.000 0.424 346 T N 1.026 115.549 114.554 -0.052 0.000 2.746 346 T HA -0.143 4.228 4.350 0.036 0.000 0.267 346 T C 1.940 176.510 174.700 -0.217 0.000 1.039 346 T CA 1.183 63.225 62.100 -0.096 0.000 1.142 346 T CB -0.315 68.521 68.868 -0.054 0.000 0.866 346 T HN 0.405 nan 8.240 nan 0.000 0.444 347 A N 1.318 123.989 122.820 -0.248 0.000 1.858 347 A HA -0.036 4.305 4.320 0.036 0.000 0.216 347 A C 2.292 179.226 177.584 -1.083 0.000 1.190 347 A CA 1.323 52.959 52.037 -0.667 0.000 0.617 347 A CB -0.863 17.902 19.000 -0.391 0.000 0.827 347 A HN 0.503 nan 8.150 nan 0.000 0.443 348 I N -0.205 120.077 120.570 -0.479 0.000 2.208 348 I HA -0.309 3.882 4.170 0.036 0.000 0.245 348 I C 2.963 178.954 176.117 -0.209 0.000 1.097 348 I CA 1.066 62.230 61.300 -0.227 0.000 1.363 348 I CB -0.324 37.648 38.000 -0.048 0.000 1.051 348 I HN 0.382 nan 8.210 nan 0.000 0.413 349 A N 0.004 122.703 122.820 -0.202 0.000 1.902 349 A HA -0.201 4.140 4.320 0.036 0.000 0.217 349 A C 2.484 179.972 177.584 -0.160 0.000 1.181 349 A CA 2.240 54.194 52.037 -0.137 0.000 0.623 349 A CB -0.686 18.249 19.000 -0.108 0.000 0.818 349 A HN 0.397 nan 8.150 nan 0.000 0.443 350 S N -0.476 115.058 115.700 -0.276 0.000 2.368 350 S HA -0.077 4.415 4.470 0.036 0.000 0.224 350 S C 1.618 176.143 174.600 -0.124 0.000 1.029 350 S CA 1.403 59.467 58.200 -0.227 0.000 0.988 350 S CB -0.517 62.499 63.200 -0.306 0.000 0.838 350 S HN 0.524 nan 8.310 nan 0.000 0.462 351 F N 2.169 122.008 119.950 -0.185 0.000 2.102 351 F HA -0.097 4.451 4.527 0.035 0.000 0.298 351 F C 2.595 178.289 175.800 -0.176 0.000 1.105 351 F CA 0.688 58.533 58.000 -0.259 0.000 1.239 351 F CB -1.369 37.427 39.000 -0.341 0.000 0.991 351 F HN 0.254 nan 8.300 nan 0.000 0.474 352 Q N -0.411 119.420 119.800 0.052 0.000 2.084 352 Q HA -0.264 4.098 4.340 0.036 0.000 0.202 352 Q C 2.167 178.161 176.000 -0.010 0.000 0.978 352 Q CA 1.595 57.401 55.803 0.005 0.000 0.844 352 Q CB -0.412 28.320 28.738 -0.010 0.000 0.898 352 Q HN 0.329 nan 8.270 nan 0.000 0.426 353 Q N 1.165 120.953 119.800 -0.019 0.000 2.226 353 Q HA -0.134 4.227 4.340 0.036 0.000 0.204 353 Q C 1.336 177.329 176.000 -0.011 0.000 0.975 353 Q CA 1.382 57.173 55.803 -0.020 0.000 0.866 353 Q CB 0.041 28.761 28.738 -0.030 0.000 0.915 353 Q HN 0.103 nan 8.270 nan 0.000 0.440 354 R N -1.543 118.955 120.500 -0.003 0.000 2.334 354 R HA 0.198 4.560 4.340 0.036 0.000 0.220 354 R C 0.390 176.680 176.300 -0.017 0.000 0.917 354 R CA 0.723 56.822 56.100 -0.002 0.000 1.073 354 R CB 0.123 30.431 30.300 0.014 0.000 1.056 354 R HN 0.411 nan 8.270 nan 0.000 0.506 355 G N -0.474 108.313 108.800 -0.021 0.000 2.157 355 G HA2 -0.259 3.723 3.960 0.036 0.000 0.239 355 G HA3 -0.259 3.723 3.960 0.036 0.000 0.239 355 G C -0.113 174.759 174.900 -0.047 0.000 0.982 355 G CA 0.303 45.385 45.100 -0.029 0.000 0.650 355 G HN 0.339 nan 8.290 nan 0.000 0.527 356 S N -0.151 115.513 115.700 -0.060 0.000 2.451 356 S HA 0.668 5.160 4.470 0.036 0.000 0.301 356 S C 0.314 174.873 174.600 -0.068 0.000 1.116 356 S CA -0.474 57.666 58.200 -0.099 0.000 1.093 356 S CB 1.131 64.205 63.200 -0.209 0.000 1.017 356 S HN 0.237 nan 8.310 nan 0.000 0.482 357 N N 2.930 121.588 118.700 -0.070 0.000 2.497 357 N HA 0.178 4.940 4.740 0.036 0.000 0.284 357 N C 0.151 175.625 175.510 -0.060 0.000 1.459 357 N CA -0.110 52.912 53.050 -0.047 0.000 0.899 357 N CB 0.677 39.145 38.487 -0.032 0.000 1.316 357 N HN 0.602 nan 8.380 nan 0.000 0.500 358 Q N -0.403 119.336 119.800 -0.102 0.000 2.392 358 Q HA 0.208 4.570 4.340 0.036 0.000 0.203 358 Q C 0.192 176.130 176.000 -0.105 0.000 0.917 358 Q CA 0.314 56.051 55.803 -0.110 0.000 0.939 358 Q CB 1.190 29.833 28.738 -0.158 0.000 1.063 358 Q HN 0.102 nan 8.270 nan 0.000 0.516 359 V N 0.820 120.682 119.914 -0.088 0.000 2.435 359 V HA 0.758 4.900 4.120 0.036 0.000 0.290 359 V C -0.085 176.012 176.094 0.005 0.000 1.030 359 V CA -0.720 61.555 62.300 -0.042 0.000 0.881 359 V CB 1.414 33.249 31.823 0.020 0.000 0.983 359 V HN 0.129 nan 8.190 nan 0.000 0.445 360 A N 5.031 127.856 122.820 0.008 0.000 2.435 360 A HA 1.039 5.381 4.320 0.036 0.000 0.296 360 A C -0.932 176.672 177.584 0.033 0.000 1.147 360 A CA -0.744 51.304 52.037 0.019 0.000 0.775 360 A CB 2.036 21.044 19.000 0.014 0.000 1.340 360 A HN 1.226 nan 8.150 nan 0.000 0.427 361 L N -1.277 119.969 121.223 0.038 0.000 2.409 361 L HA 0.957 5.319 4.340 0.036 0.000 0.262 361 L C -1.449 175.452 176.870 0.051 0.000 0.992 361 L CA -0.981 53.891 54.840 0.054 0.000 0.817 361 L CB 1.777 43.874 42.059 0.063 0.000 1.350 361 L HN 0.730 nan 8.230 nan 0.000 0.411 362 V N 1.502 121.453 119.914 0.061 0.000 2.588 362 V HA 0.525 4.667 4.120 0.036 0.000 0.304 362 V C -1.566 174.567 176.094 0.064 0.000 1.042 362 V CA -0.073 62.260 62.300 0.055 0.000 0.877 362 V CB 1.968 33.822 31.823 0.051 0.000 0.996 362 V HN 0.944 nan 8.190 nan 0.000 0.425 363 D N 3.689 124.122 120.400 0.056 0.000 2.303 363 D HA 0.361 5.022 4.640 0.036 0.000 0.236 363 D C 0.878 177.211 176.300 0.054 0.000 1.068 363 D CA 0.192 54.227 54.000 0.059 0.000 0.830 363 D CB 2.092 42.923 40.800 0.052 0.000 1.109 363 D HN 0.752 nan 8.370 nan 0.000 0.496 364 T N 0.489 115.079 114.554 0.060 0.000 3.163 364 T HA 0.354 4.726 4.350 0.036 0.000 0.252 364 T C 1.050 175.781 174.700 0.052 0.000 1.056 364 T CA -0.415 61.717 62.100 0.053 0.000 0.947 364 T CB 0.022 68.922 68.868 0.053 0.000 1.016 364 T HN 0.274 nan 8.240 nan 0.000 0.554 365 G N 1.318 110.150 108.800 0.055 0.000 2.684 365 G HA2 0.353 4.335 3.960 0.036 0.000 0.255 365 G HA3 0.353 4.335 3.960 0.036 0.000 0.255 365 G C 1.069 175.995 174.900 0.043 0.000 1.219 365 G CA 0.152 45.284 45.100 0.053 0.000 0.901 365 G HN 0.369 nan 8.290 nan 0.000 0.548 366 T N -3.685 110.894 114.554 0.042 0.000 3.067 366 T HA 0.314 4.685 4.350 0.036 0.000 0.257 366 T C 1.918 176.636 174.700 0.030 0.000 1.105 366 T CA 1.074 63.195 62.100 0.034 0.000 1.104 366 T CB 0.086 68.974 68.868 0.033 0.000 0.925 366 T HN 2.116 nan 8.240 nan 0.000 0.498 367 G N 1.415 110.234 108.800 0.032 0.000 2.225 367 G HA2 -0.252 3.730 3.960 0.036 0.000 0.254 367 G HA3 -0.252 3.730 3.960 0.036 0.000 0.254 367 G C 0.018 174.933 174.900 0.025 0.000 0.988 367 G CA 0.050 45.167 45.100 0.028 0.000 0.625 367 G HN 0.759 nan 8.290 nan 0.000 0.527 368 N N 0.863 119.579 118.700 0.026 0.000 2.422 368 N HA 0.592 5.354 4.740 0.036 0.000 0.266 368 N C 1.352 176.878 175.510 0.026 0.000 1.007 368 N CA 0.507 53.571 53.050 0.024 0.000 0.941 368 N CB 1.322 39.822 38.487 0.022 0.000 1.115 368 N HN 0.425 nan 8.380 nan 0.000 0.492 369 A N 2.583 125.417 122.820 0.023 0.000 2.121 369 A HA -0.128 4.214 4.320 0.036 0.000 0.218 369 A C 1.964 179.563 177.584 0.024 0.000 1.154 369 A CA 1.645 53.696 52.037 0.024 0.000 0.679 369 A CB -0.470 18.542 19.000 0.020 0.000 0.795 369 A HN 0.769 nan 8.150 nan 0.000 0.458 370 S N -0.175 115.538 115.700 0.022 0.000 2.474 370 S HA -0.111 4.380 4.470 0.036 0.000 0.235 370 S C 0.907 175.522 174.600 0.025 0.000 0.997 370 S CA 1.167 59.380 58.200 0.020 0.000 0.949 370 S CB -0.275 62.934 63.200 0.016 0.000 0.766 370 S HN 0.546 nan 8.310 nan 0.000 0.517 371 D N 1.525 121.944 120.400 0.032 0.000 2.339 371 D HA 0.144 4.805 4.640 0.036 0.000 0.217 371 D C -0.384 175.949 176.300 0.054 0.000 1.050 371 D CA 0.032 54.057 54.000 0.041 0.000 0.856 371 D CB -0.317 40.508 40.800 0.042 0.000 0.922 371 D HN 0.346 nan 8.370 nan 0.000 0.518 372 N N 1.066 119.794 118.700 0.048 0.000 2.447 372 N HA 0.102 4.864 4.740 0.036 0.000 0.263 372 N C -0.287 175.262 175.510 0.065 0.000 1.226 372 N CA 0.425 53.507 53.050 0.054 0.000 0.906 372 N CB 0.906 39.416 38.487 0.039 0.000 1.060 372 N HN -0.110 nan 8.380 nan 0.000 0.468 373 S N 0.152 115.905 115.700 0.088 0.000 2.565 373 S HA 0.550 5.041 4.470 0.036 0.000 0.274 373 S C 0.321 174.997 174.600 0.127 0.000 1.144 373 S CA -0.195 58.078 58.200 0.122 0.000 0.849 373 S CB 0.477 63.783 63.200 0.176 0.000 1.103 373 S HN 0.454 nan 8.310 nan 0.000 0.455 374 A N 1.906 124.773 122.820 0.078 0.000 1.969 374 A HA 0.165 4.507 4.320 0.036 0.000 0.218 374 A C 1.309 178.932 177.584 0.064 0.000 1.169 374 A CA 1.316 53.304 52.037 -0.082 0.000 0.635 374 A CB -0.845 17.850 19.000 -0.508 0.000 0.810 374 A HN 0.765 nan 8.150 nan 0.000 0.445 375 F N 0.078 120.102 119.950 0.123 0.000 2.502 375 F HA 0.056 4.606 4.527 0.037 0.000 0.298 375 F C 2.529 178.452 175.800 0.205 0.000 1.111 375 F CA 0.485 58.625 58.000 0.233 0.000 1.445 375 F CB -0.313 38.786 39.000 0.165 0.000 1.081 375 F HN 0.253 nan 8.300 nan 0.000 0.558 376 A N -0.823 122.185 122.820 0.313 0.000 2.070 376 A HA -0.244 4.097 4.320 0.036 0.000 0.220 376 A C 1.937 179.670 177.584 0.248 0.000 1.159 376 A CA 1.646 53.821 52.037 0.230 0.000 0.656 376 A CB -1.040 18.064 19.000 0.173 0.000 0.800 376 A HN 0.455 nan 8.150 nan 0.000 0.453 377 H N -0.201 118.975 119.070 0.176 0.000 2.289 377 H HA -0.170 4.408 4.556 0.036 0.000 0.296 377 H C 1.772 177.260 175.328 0.267 0.000 1.091 377 H CA 2.598 58.766 56.048 0.200 0.000 1.274 377 H CB -0.247 29.617 29.762 0.170 0.000 1.364 377 H HN 0.403 nan 8.280 nan 0.000 0.490 378 M N -0.425 119.314 119.600 0.231 0.000 2.279 378 M HA -0.102 4.400 4.480 0.036 0.000 0.264 378 M C 1.883 178.177 176.300 -0.010 0.000 1.062 378 M CA 0.757 56.121 55.300 0.107 0.000 1.099 378 M CB -0.092 32.589 32.600 0.134 0.000 1.394 378 M HN 0.247 nan 8.290 nan 0.000 0.426 379 L N -0.253 121.005 121.223 0.058 0.000 2.376 379 L HA -0.060 4.302 4.340 0.036 0.000 0.219 379 L C 2.307 179.169 176.870 -0.014 0.000 1.133 379 L CA 1.778 56.633 54.840 0.025 0.000 0.816 379 L CB -1.947 40.154 42.059 0.070 0.000 0.933 379 L HN 0.487 nan 8.230 nan 0.000 0.449 380 T N -3.888 110.659 114.554 -0.011 0.000 3.088 380 T HA -0.125 4.247 4.350 0.036 0.000 0.259 380 T C 1.802 176.449 174.700 -0.088 0.000 1.122 380 T CA 0.463 62.564 62.100 0.002 0.000 1.095 380 T CB 0.157 69.076 68.868 0.086 0.000 0.930 380 T HN 0.201 nan 8.240 nan 0.000 0.508 381 K N 1.405 121.608 120.400 -0.328 0.000 1.965 381 K HA -0.193 4.149 4.320 0.036 0.000 0.218 381 K C 2.429 178.913 176.600 -0.193 0.000 1.048 381 K CA 1.917 57.899 56.287 -0.508 0.000 0.960 381 K CB -0.293 31.667 32.500 -0.900 0.000 0.732 381 K HN 0.490 nan 8.250 nan 0.000 0.444 382 E N -0.112 119.987 120.200 -0.169 0.000 2.072 382 E HA -0.163 4.209 4.350 0.036 0.000 0.191 382 E C 2.022 178.589 176.600 -0.055 0.000 0.985 382 E CA 1.254 57.593 56.400 -0.103 0.000 0.801 382 E CB -0.103 29.541 29.700 -0.094 0.000 0.750 382 E HN 0.307 nan 8.360 nan 0.000 0.452 383 S N -0.602 115.075 115.700 -0.040 0.000 2.359 383 S HA -0.193 4.299 4.470 0.036 0.000 0.224 383 S C 2.111 176.717 174.600 0.009 0.000 1.035 383 S CA 1.453 59.648 58.200 -0.008 0.000 1.018 383 S CB -0.581 62.622 63.200 0.005 0.000 0.876 383 S HN 0.562 nan 8.310 nan 0.000 0.448 384 c N 0.856 119.468 118.600 0.020 0.000 2.435 384 c HA 0.154 4.746 4.570 0.036 0.000 0.279 384 c C 2.435 176.557 174.090 0.054 0.000 1.321 384 c CA 0.279 56.640 56.329 0.053 0.000 1.752 384 c CB -1.390 41.174 42.510 0.091 0.000 1.959 384 c HN 0.633 nan 8.230 nan 0.000 0.500 385 I N 0.115 120.708 120.570 0.037 0.000 2.226 385 I HA -0.181 4.011 4.170 0.036 0.000 0.245 385 I C 2.397 178.507 176.117 -0.011 0.000 1.100 385 I CA 1.455 62.768 61.300 0.021 0.000 1.374 385 I CB -0.404 37.573 38.000 -0.039 0.000 1.057 385 I HN 0.146 nan 8.210 nan 0.000 0.413 386 V N 0.243 120.149 119.914 -0.013 0.000 2.307 386 V HA -0.226 3.915 4.120 0.036 0.000 0.245 386 V C 2.418 178.518 176.094 0.010 0.000 1.045 386 V CA 1.466 63.761 62.300 -0.008 0.000 1.024 386 V CB -0.359 31.460 31.823 -0.007 0.000 0.651 386 V HN 0.209 nan 8.190 nan 0.000 0.449 387 V N -0.361 119.564 119.914 0.019 0.000 2.287 387 V HA -0.244 3.897 4.120 0.036 0.000 0.248 387 V C 2.440 178.554 176.094 0.033 0.000 1.053 387 V CA 2.045 64.363 62.300 0.029 0.000 1.027 387 V CB -0.443 31.401 31.823 0.036 0.000 0.646 387 V HN 0.395 nan 8.190 nan 0.000 0.447 388 V N -0.165 119.770 119.914 0.036 0.000 2.343 388 V HA -0.262 3.880 4.120 0.036 0.000 0.247 388 V C 2.597 178.704 176.094 0.020 0.000 1.051 388 V CA 2.409 64.731 62.300 0.038 0.000 1.036 388 V CB -0.717 31.139 31.823 0.055 0.000 0.654 388 V HN 0.517 nan 8.190 nan 0.000 0.451 389 R N 0.102 120.600 120.500 -0.004 0.000 2.070 389 R HA -0.193 4.169 4.340 0.036 0.000 0.233 389 R C 2.050 178.380 176.300 0.049 0.000 1.137 389 R CA 2.297 58.384 56.100 -0.021 0.000 0.945 389 R CB -0.431 29.840 30.300 -0.048 0.000 0.845 389 R HN 0.505 nan 8.270 nan 0.000 0.430 390 D N 0.259 120.686 120.400 0.045 0.000 2.117 390 D HA -0.156 4.506 4.640 0.036 0.000 0.197 390 D C 1.955 178.286 176.300 0.052 0.000 0.987 390 D CA 1.322 55.355 54.000 0.054 0.000 0.829 390 D CB -0.171 40.654 40.800 0.041 0.000 0.961 390 D HN 0.448 nan 8.370 nan 0.000 0.460 391 Q N -0.899 118.928 119.800 0.045 0.000 2.354 391 Q HA 0.093 4.454 4.340 0.036 0.000 0.203 391 Q C 1.554 177.581 176.000 0.044 0.000 0.933 391 Q CA 0.389 56.217 55.803 0.042 0.000 0.901 391 Q CB 0.614 29.373 28.738 0.037 0.000 1.007 391 Q HN 0.159 nan 8.270 nan 0.000 0.495 392 L N -1.479 119.774 121.223 0.050 0.000 2.691 392 L HA 0.127 4.489 4.340 0.036 0.000 0.185 392 L C 1.520 178.435 176.870 0.075 0.000 1.081 392 L CA 0.679 55.550 54.840 0.052 0.000 0.865 392 L CB -0.196 41.888 42.059 0.041 0.000 1.370 392 L HN 0.034 nan 8.230 nan 0.000 0.488 393 L N 0.459 121.731 121.223 0.082 0.000 1.989 393 L HA -0.240 4.122 4.340 0.036 0.000 0.211 393 L C 2.282 179.293 176.870 0.236 0.000 1.071 393 L CA 2.131 57.055 54.840 0.141 0.000 0.749 393 L CB -0.996 41.086 42.059 0.038 0.000 0.890 393 L HN 0.501 nan 8.230 nan 0.000 0.431 394 D N 0.710 121.247 120.400 0.227 0.000 2.149 394 D HA -0.201 4.461 4.640 0.036 0.000 0.198 394 D C 1.970 178.343 176.300 0.121 0.000 0.990 394 D CA 1.323 55.446 54.000 0.204 0.000 0.839 394 D CB 0.183 41.078 40.800 0.159 0.000 0.948 394 D HN 0.370 nan 8.370 nan 0.000 0.460 395 K N -0.320 120.138 120.400 0.097 0.000 2.217 395 K HA -0.066 4.276 4.320 0.036 0.000 0.202 395 K C 2.050 178.691 176.600 0.068 0.000 1.051 395 K CA 0.601 56.929 56.287 0.069 0.000 0.952 395 K CB 0.126 32.658 32.500 0.054 0.000 0.736 395 K HN 0.136 nan 8.250 nan 0.000 0.453 396 Q N 0.492 120.344 119.800 0.086 0.000 2.392 396 Q HA 0.062 4.424 4.340 0.036 0.000 0.203 396 Q C 0.846 176.904 176.000 0.097 0.000 0.917 396 Q CA 0.173 56.027 55.803 0.084 0.000 0.939 396 Q CB 0.276 29.063 28.738 0.082 0.000 1.063 396 Q HN 0.233 nan 8.270 nan 0.000 0.516 397 R N 0.000 120.564 120.500 0.107 0.000 2.786 397 R HA 0.000 4.362 4.340 0.036 0.000 0.208 397 R CA 0.000 56.151 56.100 0.085 0.000 0.921 397 R CB 0.000 30.323 30.300 0.039 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535