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 3h2i_1_A DATA FIRST_RESID 2 DATA SEQUENCE PARGTLLTSN FLTSYTRDAI SAMLASXXXX XXXXXPEQAK 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 SNAVGEWTFG 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 0.000 177.328 177.300 0.047 0.000 1.155 2 P CA 0.000 63.124 63.100 0.040 0.000 0.800 2 P CB 0.000 31.727 31.700 0.045 0.000 0.726 3 A N 2.321 125.169 122.820 0.047 0.000 2.498 3 A HA 0.373 4.726 4.320 0.055 0.000 0.239 3 A C 0.404 178.033 177.584 0.074 0.000 1.068 3 A CA -0.167 51.901 52.037 0.051 0.000 0.766 3 A CB 0.200 19.224 19.000 0.041 0.000 1.003 3 A HN 0.521 nan 8.150 nan 0.000 0.497 4 R N 0.676 121.224 120.500 0.079 0.000 2.537 4 R HA 0.265 4.638 4.340 0.055 0.000 0.281 4 R C 1.346 177.725 176.300 0.132 0.000 0.988 4 R CA 1.367 57.534 56.100 0.112 0.000 1.077 4 R CB 0.011 30.371 30.300 0.099 0.000 0.932 4 R HN 1.551 nan 8.270 nan 0.000 0.409 5 G N 2.124 111.044 108.800 0.200 0.000 2.175 5 G HA2 -0.278 3.715 3.960 0.055 0.000 0.244 5 G HA3 -0.278 3.715 3.960 0.055 0.000 0.244 5 G C 0.250 175.235 174.900 0.142 0.000 0.982 5 G CA 0.158 45.358 45.100 0.166 0.000 0.641 5 G HN 0.593 nan 8.290 nan 0.000 0.527 6 T N 1.699 116.342 114.554 0.150 0.000 2.829 6 T HA 0.352 4.735 4.350 0.055 0.000 0.293 6 T C 0.504 175.298 174.700 0.157 0.000 0.970 6 T CA 0.141 62.309 62.100 0.114 0.000 1.168 6 T CB 1.266 70.188 68.868 0.090 0.000 0.911 6 T HN 0.618 nan 8.240 nan 0.000 0.535 7 L N 5.765 127.049 121.223 0.102 0.000 2.433 7 L HA 0.202 4.575 4.340 0.055 0.000 0.275 7 L C 0.749 177.687 176.870 0.114 0.000 1.128 7 L CA 0.391 55.301 54.840 0.118 0.000 0.875 7 L CB -0.115 41.954 42.059 0.016 0.000 1.171 7 L HN 0.695 nan 8.230 nan 0.000 0.463 8 L N 3.030 124.350 121.223 0.161 0.000 2.130 8 L HA 0.182 4.555 4.340 0.055 0.000 0.200 8 L C 0.800 177.724 176.870 0.089 0.000 1.075 8 L CA 0.900 55.805 54.840 0.107 0.000 0.768 8 L CB -0.370 41.749 42.059 0.100 0.000 0.933 8 L HN 0.808 nan 8.230 nan 0.000 0.451 9 T N -2.697 111.932 114.554 0.125 0.000 2.883 9 T HA 0.608 4.991 4.350 0.055 0.000 0.301 9 T C -0.609 174.177 174.700 0.145 0.000 1.158 9 T CA -0.519 61.641 62.100 0.100 0.000 1.007 9 T CB 2.316 71.233 68.868 0.081 0.000 1.186 9 T HN 0.139 nan 8.240 nan 0.000 0.499 10 S N 1.036 116.794 115.700 0.098 0.000 2.556 10 S HA 0.821 5.324 4.470 0.055 0.000 0.271 10 S C -1.313 173.321 174.600 0.056 0.000 1.135 10 S CA -0.856 57.402 58.200 0.096 0.000 0.858 10 S CB 1.750 64.963 63.200 0.021 0.000 1.114 10 S HN 1.172 nan 8.310 nan 0.000 0.468 11 N N -0.135 118.575 118.700 0.018 0.000 2.647 11 N HA 0.460 5.233 4.740 0.055 0.000 0.259 11 N C -2.078 173.421 175.510 -0.018 0.000 1.098 11 N CA -0.471 52.601 53.050 0.037 0.000 0.984 11 N CB 0.875 39.402 38.487 0.067 0.000 1.683 11 N HN 0.566 nan 8.380 nan 0.000 0.501 12 F N 2.711 122.691 119.950 0.050 0.000 2.399 12 F HA 0.362 4.923 4.527 0.055 0.000 0.342 12 F C 1.296 177.103 175.800 0.012 0.000 1.106 12 F CA -0.210 57.808 58.000 0.029 0.000 1.196 12 F CB 0.869 39.876 39.000 0.011 0.000 1.163 12 F HN 0.442 nan 8.300 nan 0.000 0.547 13 L N 0.463 121.791 121.223 0.176 0.000 2.435 13 L HA 0.218 4.591 4.340 0.055 0.000 0.195 13 L C 0.749 177.644 176.870 0.042 0.000 1.072 13 L CA 0.610 55.502 54.840 0.088 0.000 0.833 13 L CB 0.551 42.641 42.059 0.053 0.000 1.081 13 L HN 0.692 nan 8.230 nan 0.000 0.485 14 T N -2.587 111.967 114.554 -0.000 0.000 2.661 14 T HA 0.375 4.758 4.350 0.055 0.000 0.305 14 T C -1.732 172.809 174.700 -0.265 0.000 1.441 14 T CA -0.304 61.703 62.100 -0.154 0.000 0.999 14 T CB 1.771 70.486 68.868 -0.256 0.000 1.650 14 T HN -0.008 nan 8.240 nan 0.000 0.489 15 S N -0.449 114.958 115.700 -0.489 0.000 2.579 15 S HA 0.811 5.314 4.470 0.055 0.000 0.272 15 S C -2.265 171.934 174.600 -0.669 0.000 1.141 15 S CA -0.504 57.429 58.200 -0.444 0.000 0.843 15 S CB 1.152 64.237 63.200 -0.192 0.000 1.122 15 S HN 0.596 nan 8.310 nan 0.000 0.468 16 Y N 1.485 121.794 120.300 0.016 0.000 2.354 16 Y HA 0.332 4.915 4.550 0.055 0.000 0.330 16 Y C 0.772 176.673 175.900 0.003 0.000 1.011 16 Y CA -1.020 57.084 58.100 0.006 0.000 1.099 16 Y CB 1.889 40.350 38.460 0.002 0.000 1.179 16 Y HN 0.743 nan 8.280 nan 0.000 0.442 17 T N -1.186 113.454 114.554 0.142 0.000 2.856 17 T HA 0.144 4.527 4.350 0.055 0.000 0.306 17 T C 1.266 176.013 174.700 0.077 0.000 1.062 17 T CA -0.527 61.621 62.100 0.080 0.000 1.083 17 T CB 1.326 70.227 68.868 0.054 0.000 0.984 17 T HN 0.857 nan 8.240 nan 0.000 0.542 18 R N 0.527 121.058 120.500 0.051 0.000 2.091 18 R HA -0.143 4.230 4.340 0.055 0.000 0.238 18 R C 1.632 177.951 176.300 0.031 0.000 1.136 18 R CA 2.105 58.229 56.100 0.040 0.000 0.959 18 R CB -0.389 29.930 30.300 0.032 0.000 0.856 18 R HN 0.747 nan 8.270 nan 0.000 0.437 19 D N -0.047 120.371 120.400 0.029 0.000 2.144 19 D HA -0.128 4.545 4.640 0.055 0.000 0.200 19 D C 1.718 178.030 176.300 0.020 0.000 0.978 19 D CA 1.351 55.364 54.000 0.021 0.000 0.833 19 D CB -0.226 40.586 40.800 0.020 0.000 0.961 19 D HN 0.342 nan 8.370 nan 0.000 0.470 20 A N 1.114 123.955 122.820 0.034 0.000 1.883 20 A HA -0.158 4.195 4.320 0.055 0.000 0.217 20 A C 2.394 179.975 177.584 -0.006 0.000 1.186 20 A CA 0.982 53.038 52.037 0.031 0.000 0.624 20 A CB -0.753 18.297 19.000 0.084 0.000 0.822 20 A HN 0.178 nan 8.150 nan 0.000 0.444 21 I N -0.427 120.141 120.570 -0.003 0.000 2.179 21 I HA -0.222 3.981 4.170 0.055 0.000 0.242 21 I C 2.657 178.754 176.117 -0.033 0.000 1.088 21 I CA 1.505 62.781 61.300 -0.041 0.000 1.357 21 I CB -0.379 37.609 38.000 -0.019 0.000 1.051 21 I HN 0.225 nan 8.210 nan 0.000 0.409 22 S N 0.653 116.346 115.700 -0.012 0.000 2.399 22 S HA -0.154 4.349 4.470 0.055 0.000 0.231 22 S C 2.223 176.814 174.600 -0.015 0.000 1.022 22 S CA 1.272 59.466 58.200 -0.010 0.000 0.983 22 S CB -0.288 62.913 63.200 0.000 0.000 0.803 22 S HN 0.545 nan 8.310 nan 0.000 0.480 23 A N 1.547 124.358 122.820 -0.014 0.000 1.902 23 A HA -0.084 4.269 4.320 0.055 0.000 0.217 23 A C 2.130 179.698 177.584 -0.027 0.000 1.181 23 A CA 1.475 53.503 52.037 -0.015 0.000 0.623 23 A CB -0.608 18.386 19.000 -0.010 0.000 0.818 23 A HN 0.474 nan 8.150 nan 0.000 0.443 24 M N -0.563 119.011 119.600 -0.044 0.000 2.080 24 M HA -0.147 4.366 4.480 0.055 0.000 0.260 24 M C 2.102 178.373 176.300 -0.049 0.000 1.068 24 M CA 1.518 56.782 55.300 -0.060 0.000 1.109 24 M CB -0.588 31.953 32.600 -0.098 0.000 1.342 24 M HN 0.367 nan 8.290 nan 0.000 0.405 25 L N -0.242 120.954 121.223 -0.044 0.000 2.127 25 L HA -0.198 4.175 4.340 0.055 0.000 0.211 25 L C 2.826 179.681 176.870 -0.026 0.000 1.089 25 L CA 0.926 55.745 54.840 -0.035 0.000 0.757 25 L CB -1.005 41.037 42.059 -0.028 0.000 0.899 25 L HN 0.326 nan 8.230 nan 0.000 0.434 26 A N 0.387 123.194 122.820 -0.021 0.000 1.841 26 A HA -0.208 4.145 4.320 0.055 0.000 0.216 26 A C 1.541 179.115 177.584 -0.016 0.000 1.199 26 A CA 1.411 53.439 52.037 -0.015 0.000 0.621 26 A CB -0.929 18.064 19.000 -0.012 0.000 0.835 26 A HN 0.580 nan 8.150 nan 0.000 0.445 38 E N 1.791 121.990 120.200 -0.002 0.000 2.413 38 E HA 0.130 4.513 4.350 0.055 0.000 0.263 38 E C -0.463 176.137 176.600 -0.000 0.000 1.015 38 E CA 0.240 56.640 56.400 0.000 0.000 0.916 38 E CB 0.752 30.450 29.700 -0.003 0.000 0.947 38 E HN 0.317 nan 8.360 nan 0.000 0.440 39 Q N 1.435 121.239 119.800 0.006 0.000 2.337 39 Q HA 0.488 4.861 4.340 0.055 0.000 0.266 39 Q C -0.830 175.176 176.000 0.011 0.000 1.023 39 Q CA -0.915 54.892 55.803 0.006 0.000 0.829 39 Q CB 2.083 30.827 28.738 0.009 0.000 1.306 39 Q HN 0.627 nan 8.270 nan 0.000 0.449 40 A N 1.757 124.583 122.820 0.009 0.000 2.466 40 A HA 0.046 4.399 4.320 0.055 0.000 0.238 40 A C 0.592 178.191 177.584 0.024 0.000 1.074 40 A CA 0.328 52.374 52.037 0.016 0.000 0.774 40 A CB 0.402 19.410 19.000 0.013 0.000 1.015 40 A HN 0.885 nan 8.150 nan 0.000 0.498 41 K N -0.410 120.009 120.400 0.033 0.000 2.435 41 K HA 0.207 4.560 4.320 0.055 0.000 0.199 41 K C -0.490 176.134 176.600 0.040 0.000 1.153 41 K CA 0.294 56.603 56.287 0.037 0.000 0.974 41 K CB 0.301 32.828 32.500 0.045 0.000 0.997 41 K HN 0.769 nan 8.250 nan 0.000 0.547 42 c N 1.514 120.136 118.600 0.037 0.000 2.614 42 c HA 0.498 5.101 4.570 0.055 0.000 0.320 42 c C -0.430 173.680 174.090 0.033 0.000 1.200 42 c CA -1.361 54.987 56.329 0.032 0.000 1.700 42 c CB 1.159 43.675 42.510 0.010 0.000 2.275 42 c HN 0.361 nan 8.230 nan 0.000 0.492 43 N N 0.410 119.130 118.700 0.034 0.000 2.467 43 N HA 0.512 5.285 4.740 0.055 0.000 0.262 43 N C -0.971 174.566 175.510 0.045 0.000 1.234 43 N CA -0.032 53.046 53.050 0.047 0.000 0.952 43 N CB 1.126 39.634 38.487 0.036 0.000 1.158 43 N HN 0.422 nan 8.380 nan 0.000 0.463 44 V N 2.384 122.350 119.914 0.087 0.000 2.525 44 V HA 0.326 4.479 4.120 0.055 0.000 0.299 44 V C -0.312 175.836 176.094 0.089 0.000 1.034 44 V CA -0.863 61.492 62.300 0.091 0.000 0.863 44 V CB 1.545 33.450 31.823 0.137 0.000 0.999 44 V HN 0.472 nan 8.190 nan 0.000 0.423 45 R N 3.400 123.945 120.500 0.075 0.000 2.312 45 R HA 0.627 5.000 4.340 0.055 0.000 0.311 45 R C -0.754 175.617 176.300 0.118 0.000 1.004 45 R CA -0.786 55.382 56.100 0.113 0.000 0.902 45 R CB 1.580 32.023 30.300 0.239 0.000 1.073 45 R HN 0.427 nan 8.270 nan 0.000 0.457 46 V N 2.468 122.441 119.914 0.098 0.000 2.347 46 V HA 0.653 4.806 4.120 0.055 0.000 0.280 46 V C 0.147 176.274 176.094 0.055 0.000 1.021 46 V CA -0.703 61.644 62.300 0.078 0.000 0.847 46 V CB 1.276 33.144 31.823 0.075 0.000 0.990 46 V HN 0.879 nan 8.190 nan 0.000 0.444 47 A N 4.894 127.700 122.820 -0.023 0.000 2.384 47 A HA 0.967 5.320 4.320 0.055 0.000 0.312 47 A C -0.447 177.152 177.584 0.024 0.000 1.113 47 A CA -0.717 51.245 52.037 -0.126 0.000 0.779 47 A CB 1.579 20.339 19.000 -0.401 0.000 1.307 47 A HN 0.884 nan 8.150 nan 0.000 0.436 48 E N -0.324 119.902 120.200 0.043 0.000 2.336 48 E HA 0.836 5.219 4.350 0.055 0.000 0.267 48 E C -1.132 175.587 176.600 0.199 0.000 0.906 48 E CA -0.672 55.770 56.400 0.070 0.000 0.781 48 E CB 2.034 31.736 29.700 0.004 0.000 1.261 48 E HN 1.031 nan 8.360 nan 0.000 0.436 49 F N -1.698 118.272 119.950 0.033 0.000 2.741 49 F HA 0.635 5.195 4.527 0.055 0.000 0.311 49 F C -1.411 174.472 175.800 0.139 0.000 1.149 49 F CA -0.737 57.301 58.000 0.063 0.000 0.930 49 F CB 1.493 40.523 39.000 0.050 0.000 1.312 49 F HN 0.587 nan 8.300 nan 0.000 0.450 50 T N -0.383 114.360 114.554 0.315 0.000 2.916 50 T HA 0.859 5.242 4.350 0.055 0.000 0.292 50 T C -1.423 173.535 174.700 0.431 0.000 1.055 50 T CA -0.665 61.558 62.100 0.205 0.000 1.009 50 T CB 2.257 71.159 68.868 0.056 0.000 1.118 50 T HN 1.463 nan 8.240 nan 0.000 0.497 51 Y N -1.178 119.221 120.300 0.166 0.000 2.705 51 Y HA 0.833 5.416 4.550 0.055 0.000 0.332 51 Y C -0.865 175.099 175.900 0.105 0.000 1.221 51 Y CA -2.037 56.162 58.100 0.165 0.000 1.059 51 Y CB 0.676 39.282 38.460 0.244 0.000 1.298 51 Y HN 0.968 nan 8.280 nan 0.000 0.459 52 A N 1.040 123.983 122.820 0.204 0.000 2.310 52 A HA 0.778 5.131 4.320 0.055 0.000 0.299 52 A C 0.013 177.700 177.584 0.172 0.000 1.147 52 A CA 0.401 52.495 52.037 0.095 0.000 0.818 52 A CB 1.049 20.109 19.000 0.100 0.000 1.096 52 A HN 1.063 nan 8.150 nan 0.000 0.495 53 T N 0.255 114.848 114.554 0.065 0.000 2.606 53 T HA 0.648 5.031 4.350 0.055 0.000 0.289 53 T C -1.112 173.606 174.700 0.031 0.000 1.113 53 T CA 0.235 62.395 62.100 0.100 0.000 1.106 53 T CB 0.342 69.285 68.868 0.125 0.000 1.611 53 T HN 1.150 nan 8.240 nan 0.000 0.471 54 I N -0.740 119.831 120.570 0.003 0.000 3.002 54 I HA 0.923 5.126 4.170 0.055 0.000 0.310 54 I C 0.499 176.546 176.117 -0.117 0.000 1.087 54 I CA -1.250 60.038 61.300 -0.020 0.000 1.017 54 I CB 1.737 39.741 38.000 0.006 0.000 1.226 54 I HN 0.708 nan 8.210 nan 0.000 0.443 55 G N 1.023 109.776 108.800 -0.079 0.000 2.532 55 G HA2 0.404 4.397 3.960 0.055 0.000 0.291 55 G HA3 0.404 4.397 3.960 0.055 0.000 0.291 55 G C 0.852 175.694 174.900 -0.097 0.000 1.349 55 G CA -0.116 44.863 45.100 -0.202 0.000 1.038 55 G HN 1.020 nan 8.290 nan 0.000 0.518 56 V N -2.453 117.426 119.914 -0.059 0.000 3.078 56 V HA 0.052 4.205 4.120 0.055 0.000 0.265 56 V C 1.300 177.412 176.094 0.030 0.000 1.122 56 V CA 1.907 64.181 62.300 -0.043 0.000 1.141 56 V CB -0.287 31.411 31.823 -0.209 0.000 0.735 56 V HN 0.462 nan 8.190 nan 0.000 0.498 57 E N 0.647 120.884 120.200 0.061 0.000 2.498 57 E HA 0.301 4.684 4.350 0.055 0.000 0.203 57 E C 1.735 178.363 176.600 0.047 0.000 1.013 57 E CA 0.647 57.080 56.400 0.054 0.000 0.927 57 E CB 0.545 30.282 29.700 0.062 0.000 1.012 57 E HN 0.860 nan 8.360 nan 0.000 0.482 58 G N 2.410 111.236 108.800 0.042 0.000 2.176 58 G HA2 -0.276 3.717 3.960 0.055 0.000 0.253 58 G HA3 -0.276 3.717 3.960 0.055 0.000 0.253 58 G C 0.284 175.207 174.900 0.039 0.000 0.979 58 G CA 0.509 45.628 45.100 0.032 0.000 0.641 58 G HN 0.341 nan 8.290 nan 0.000 0.530 59 E N 1.504 121.739 120.200 0.059 0.000 2.374 59 E HA 0.422 4.805 4.350 0.055 0.000 0.260 59 E C -2.307 174.333 176.600 0.067 0.000 1.101 59 E CA -1.655 54.784 56.400 0.064 0.000 0.907 59 E CB 0.961 30.709 29.700 0.080 0.000 1.014 59 E HN 0.247 nan 8.360 nan 0.000 0.427 60 P HA 0.210 nan 4.420 nan 0.000 0.269 60 P C -1.016 176.325 177.300 0.069 0.000 1.209 60 P CA 0.023 63.154 63.100 0.051 0.000 0.776 60 P CB 0.888 32.613 31.700 0.042 0.000 0.876 61 A N 1.639 124.484 122.820 0.042 0.000 2.586 61 A HA 0.722 5.075 4.320 0.055 0.000 0.290 61 A C -0.444 177.121 177.584 -0.032 0.000 1.086 61 A CA -0.431 51.631 52.037 0.042 0.000 0.665 61 A CB 1.117 20.140 19.000 0.038 0.000 1.279 61 A HN 0.605 nan 8.150 nan 0.000 0.423 62 T N -1.484 113.035 114.554 -0.057 0.000 2.940 62 T HA 0.987 5.370 4.350 0.055 0.000 0.288 62 T C -0.129 174.414 174.700 -0.262 0.000 1.045 62 T CA -0.066 61.942 62.100 -0.154 0.000 1.018 62 T CB 1.727 70.541 68.868 -0.089 0.000 1.151 62 T HN 2.475 nan 8.240 nan 0.000 0.529 63 A N 0.846 123.374 122.820 -0.485 0.000 2.586 63 A HA 0.841 5.194 4.320 0.055 0.000 0.290 63 A C -0.408 176.877 177.584 -0.498 0.000 1.086 63 A CA -0.625 51.108 52.037 -0.506 0.000 0.665 63 A CB 1.050 19.670 19.000 -0.634 0.000 1.279 63 A HN 1.699 nan 8.150 nan 0.000 0.423 64 S N -0.693 114.869 115.700 -0.230 0.000 2.638 64 S HA 0.972 5.475 4.470 0.055 0.000 0.302 64 S C -0.020 174.471 174.600 -0.181 0.000 1.096 64 S CA -0.167 57.925 58.200 -0.180 0.000 0.953 64 S CB 1.794 64.908 63.200 -0.142 0.000 1.107 64 S HN 2.394 nan 8.310 nan 0.000 0.503 65 G N -0.746 107.700 108.800 -0.591 0.000 2.649 65 G HA2 0.606 4.599 3.960 0.055 0.000 0.290 65 G HA3 0.606 4.599 3.960 0.055 0.000 0.290 65 G C -1.848 172.672 174.900 -0.633 0.000 1.426 65 G CA -0.444 44.267 45.100 -0.648 0.000 0.794 65 G HN 1.191 nan 8.290 nan 0.000 0.483 66 V N -0.049 119.761 119.914 -0.173 0.000 2.667 66 V HA 0.861 5.014 4.120 0.055 0.000 0.308 66 V C -1.277 174.966 176.094 0.247 0.000 1.048 66 V CA -0.903 61.414 62.300 0.030 0.000 0.928 66 V CB 1.602 33.445 31.823 0.033 0.000 1.004 66 V HN 0.929 nan 8.190 nan 0.000 0.444 67 L N 7.039 128.406 121.223 0.239 0.000 2.404 67 L HA 0.616 4.989 4.340 0.055 0.000 0.272 67 L C -1.386 175.533 176.870 0.081 0.000 0.980 67 L CA -0.100 54.857 54.840 0.194 0.000 0.836 67 L CB 1.622 43.783 42.059 0.172 0.000 1.238 67 L HN 0.624 nan 8.230 nan 0.000 0.408 68 L N 6.594 127.854 121.223 0.062 0.000 2.280 68 L HA 0.548 4.921 4.340 0.055 0.000 0.287 68 L C -0.600 176.272 176.870 0.004 0.000 1.023 68 L CA -0.437 54.425 54.840 0.037 0.000 0.819 68 L CB 1.393 43.467 42.059 0.025 0.000 1.212 68 L HN 0.546 nan 8.230 nan 0.000 0.420 69 I N 5.724 126.294 120.570 0.000 0.000 2.355 69 I HA 0.376 4.579 4.170 0.055 0.000 0.288 69 I C -2.134 173.918 176.117 -0.108 0.000 0.999 69 I CA -1.887 59.380 61.300 -0.056 0.000 1.163 69 I CB 2.018 40.029 38.000 0.019 0.000 1.316 69 I HN 0.350 nan 8.210 nan 0.000 0.454 70 P HA 0.471 nan 4.420 nan 0.000 0.279 70 P C -0.410 176.743 177.300 -0.246 0.000 1.252 70 P CA -0.115 62.819 63.100 -0.277 0.000 0.811 70 P CB 2.184 33.650 31.700 -0.390 0.000 1.035 71 G N -1.430 107.337 108.800 -0.056 0.000 2.600 71 G HA2 0.661 4.654 3.960 0.055 0.000 0.293 71 G HA3 0.661 4.654 3.960 0.055 0.000 0.293 71 G C -0.918 174.022 174.900 0.066 0.000 1.408 71 G CA -0.367 44.768 45.100 0.059 0.000 0.782 71 G HN 0.781 nan 8.290 nan 0.000 0.482 72 G N -1.275 107.570 108.800 0.075 0.000 2.528 72 G HA2 0.268 4.261 3.960 0.055 0.000 0.681 72 G HA3 0.268 4.261 3.960 0.055 0.000 0.681 72 G C 0.433 175.365 174.900 0.054 0.000 1.340 72 G CA 0.590 45.722 45.100 0.053 0.000 0.855 72 G HN 1.086 nan 8.290 nan 0.000 0.649 73 E N -0.062 120.159 120.200 0.035 0.000 2.171 73 E HA -0.173 4.210 4.350 0.055 0.000 0.197 73 E C 1.903 178.521 176.600 0.030 0.000 0.997 73 E CA 1.379 57.795 56.400 0.027 0.000 0.810 73 E CB -0.036 29.674 29.700 0.018 0.000 0.738 73 E HN 0.518 nan 8.360 nan 0.000 0.467 74 R N -0.884 119.637 120.500 0.035 0.000 2.426 74 R HA 0.164 4.537 4.340 0.055 0.000 0.263 74 R C 0.447 176.778 176.300 0.052 0.000 0.961 74 R CA 0.007 56.128 56.100 0.035 0.000 1.086 74 R CB 0.211 30.529 30.300 0.030 0.000 1.186 74 R HN 0.072 nan 8.270 nan 0.000 0.537 75 c N 1.561 120.206 118.600 0.076 0.000 3.214 75 c HA 0.194 4.797 4.570 0.055 0.000 0.261 75 c C 0.567 174.779 174.090 0.204 0.000 2.279 75 c CA -0.607 55.803 56.329 0.135 0.000 1.606 75 c CB -1.006 41.582 42.510 0.130 0.000 3.251 75 c HN 0.497 nan 8.230 nan 0.000 0.443 76 S N 0.656 116.406 115.700 0.083 0.000 2.573 76 S HA 0.497 5.000 4.470 0.055 0.000 0.277 76 S C 0.932 175.415 174.600 -0.195 0.000 1.346 76 S CA 0.553 58.752 58.200 -0.001 0.000 1.034 76 S CB 0.975 64.152 63.200 -0.039 0.000 0.879 76 S HN 0.802 nan 8.310 nan 0.000 0.528 77 G N 1.258 109.718 108.800 -0.566 0.000 2.468 77 G HA2 0.480 4.473 3.960 0.055 0.000 0.264 77 G HA3 0.480 4.473 3.960 0.055 0.000 0.264 77 G C -2.539 172.075 174.900 -0.478 0.000 1.460 77 G CA -1.291 43.157 45.100 -1.086 0.000 1.060 77 G HN 0.626 nan 8.290 nan 0.000 0.543 78 P HA 0.319 nan 4.420 nan 0.000 0.274 78 P C -1.284 175.732 177.300 -0.473 0.000 1.237 78 P CA -0.021 62.811 63.100 -0.446 0.000 0.793 78 P CB 0.459 32.029 31.700 -0.215 0.000 0.977 79 Y N 0.886 121.155 120.300 -0.052 0.000 2.446 79 Y HA 0.439 5.022 4.550 0.055 0.000 0.338 79 Y C -1.971 173.893 175.900 -0.060 0.000 1.055 79 Y CA -2.829 55.229 58.100 -0.071 0.000 1.101 79 Y CB 0.730 39.166 38.460 -0.039 0.000 1.221 79 Y HN 0.283 nan 8.280 nan 0.000 0.460 80 P HA 0.217 nan 4.420 nan 0.000 0.281 80 P C -1.186 176.195 177.300 0.136 0.000 1.249 80 P CA -0.420 62.716 63.100 0.059 0.000 0.810 80 P CB 1.997 33.690 31.700 -0.012 0.000 1.008 81 L N 3.488 124.801 121.223 0.150 0.000 2.272 81 L HA 0.454 4.827 4.340 0.055 0.000 0.289 81 L C -0.919 176.068 176.870 0.195 0.000 1.032 81 L CA -0.702 54.238 54.840 0.167 0.000 0.810 81 L CB 0.615 42.767 42.059 0.156 0.000 1.205 81 L HN 0.192 nan 8.230 nan 0.000 0.422 82 L N 5.458 126.808 121.223 0.212 0.000 2.294 82 L HA 0.771 5.144 4.340 0.055 0.000 0.283 82 L C 0.177 177.169 176.870 0.204 0.000 1.015 82 L CA -0.020 54.951 54.840 0.218 0.000 0.831 82 L CB 1.238 43.441 42.059 0.241 0.000 1.217 82 L HN 0.684 nan 8.230 nan 0.000 0.420 83 G N 4.842 113.747 108.800 0.175 0.000 2.353 83 G HA2 0.271 4.264 3.960 0.055 0.000 0.284 83 G HA3 0.271 4.264 3.960 0.055 0.000 0.284 83 G C -1.510 173.547 174.900 0.260 0.000 1.172 83 G CA -0.410 44.792 45.100 0.170 0.000 0.854 83 G HN 0.696 nan 8.290 nan 0.000 0.485 84 W N 2.627 123.976 121.300 0.081 0.000 2.736 84 W HA 0.625 5.319 4.660 0.056 0.000 0.335 84 W C -0.608 175.980 176.519 0.115 0.000 1.059 84 W CA -1.222 56.178 57.345 0.092 0.000 1.226 84 W CB 2.355 31.865 29.460 0.084 0.000 1.416 84 W HN 0.722 nan 8.180 nan 0.000 0.505 85 G N 5.229 113.581 108.800 -0.746 0.000 2.437 85 G HA2 0.289 4.282 3.960 0.055 0.000 0.315 85 G HA3 0.289 4.282 3.960 0.055 0.000 0.315 85 G C -0.328 174.130 174.900 -0.738 0.000 1.210 85 G CA -0.523 44.288 45.100 -0.482 0.000 0.943 85 G HN 0.706 nan 8.290 nan 0.000 0.471 86 H N 2.135 121.056 119.070 -0.249 0.000 2.597 86 H HA 0.440 5.029 4.556 0.054 0.000 0.370 86 H C -2.373 172.989 175.328 0.056 0.000 1.281 86 H CA -1.631 54.437 56.048 0.034 0.000 1.422 86 H CB 1.529 31.320 29.762 0.049 0.000 1.524 86 H HN 0.270 nan 8.280 nan 0.000 0.607 87 P HA 0.039 nan 4.420 nan 0.000 0.282 87 P C -0.331 177.188 177.300 0.366 0.000 1.287 87 P CA -0.545 62.675 63.100 0.200 0.000 0.792 87 P CB 0.273 32.011 31.700 0.062 0.000 1.163 88 T N 0.878 115.600 114.554 0.281 0.000 2.849 88 T HA -0.001 4.382 4.350 0.055 0.000 0.289 88 T C 0.307 175.177 174.700 0.283 0.000 1.010 88 T CA 0.972 63.278 62.100 0.342 0.000 1.161 88 T CB -0.548 68.486 68.868 0.275 0.000 0.989 88 T HN 0.393 nan 8.240 nan 0.000 0.523 89 E N 1.471 121.860 120.200 0.315 0.000 2.216 89 E HA 0.582 4.965 4.350 0.055 0.000 0.260 89 E C 0.142 176.913 176.600 0.286 0.000 0.880 89 E CA -0.600 55.926 56.400 0.210 0.000 0.765 89 E CB 0.821 30.570 29.700 0.082 0.000 1.174 89 E HN 0.488 nan 8.360 nan 0.000 0.417 90 A N 4.485 127.413 122.820 0.181 0.000 2.095 90 A HA 0.157 4.509 4.320 0.055 0.000 0.212 90 A C 0.521 178.099 177.584 -0.010 0.000 1.162 90 A CA -0.098 51.971 52.037 0.052 0.000 0.753 90 A CB 0.013 18.997 19.000 -0.027 0.000 0.840 90 A HN 0.489 nan 8.150 nan 0.000 0.468 91 L N 1.029 122.252 121.223 0.000 0.000 2.433 91 L HA 0.256 4.628 4.340 0.055 0.000 0.284 91 L C 1.488 178.356 176.870 -0.004 0.000 1.120 91 L CA -0.019 54.808 54.840 -0.022 0.000 0.879 91 L CB -0.017 42.025 42.059 -0.028 0.000 1.232 91 L HN 0.425 nan 8.230 nan 0.000 0.454 92 R N 3.896 124.399 120.500 0.005 0.000 2.103 92 R HA -0.203 4.170 4.340 0.055 0.000 0.242 92 R C 1.516 177.821 176.300 0.009 0.000 1.142 92 R CA 1.754 57.871 56.100 0.028 0.000 0.960 92 R CB -0.002 30.318 30.300 0.034 0.000 0.858 92 R HN 0.830 nan 8.270 nan 0.000 0.439 93 A N 0.329 123.144 122.820 -0.009 0.000 2.206 93 A HA -0.040 4.312 4.320 0.055 0.000 0.211 93 A C 0.790 178.355 177.584 -0.031 0.000 1.158 93 A CA -0.030 51.997 52.037 -0.016 0.000 0.761 93 A CB -0.105 18.884 19.000 -0.017 0.000 0.801 93 A HN 0.383 nan 8.150 nan 0.000 0.473 94 Q N 1.600 121.374 119.800 -0.042 0.000 2.263 94 Q HA 0.135 4.508 4.340 0.055 0.000 0.289 94 Q C -0.839 175.105 176.000 -0.094 0.000 1.061 94 Q CA 0.959 56.721 55.803 -0.069 0.000 0.927 94 Q CB -0.001 28.684 28.738 -0.088 0.000 1.154 94 Q HN 0.564 nan 8.270 nan 0.000 0.378 95 E N 3.654 123.804 120.200 -0.085 0.000 2.155 95 E HA 0.104 4.487 4.350 0.055 0.000 0.264 95 E C 0.087 176.632 176.600 -0.091 0.000 0.886 95 E CA -0.395 55.951 56.400 -0.089 0.000 0.752 95 E CB 1.320 30.983 29.700 -0.061 0.000 1.133 95 E HN 0.690 nan 8.360 nan 0.000 0.414 96 Q N 1.770 121.501 119.800 -0.115 0.000 2.061 96 Q HA -0.255 4.118 4.340 0.055 0.000 0.204 96 Q C 2.079 178.057 176.000 -0.037 0.000 0.984 96 Q CA 1.906 57.660 55.803 -0.081 0.000 0.846 96 Q CB -0.180 28.527 28.738 -0.052 0.000 0.902 96 Q HN 0.666 nan 8.270 nan 0.000 0.421 97 A N 1.597 124.397 122.820 -0.033 0.000 1.892 97 A HA -0.250 4.102 4.320 0.055 0.000 0.218 97 A C 1.951 179.539 177.584 0.007 0.000 1.188 97 A CA 1.777 53.810 52.037 -0.006 0.000 0.631 97 A CB -0.384 18.606 19.000 -0.016 0.000 0.822 97 A HN 0.203 nan 8.150 nan 0.000 0.447 98 K N -0.996 119.400 120.400 -0.007 0.000 2.217 98 K HA -0.120 4.233 4.320 0.055 0.000 0.202 98 K C 2.064 178.668 176.600 0.005 0.000 1.051 98 K CA 1.196 57.485 56.287 0.004 0.000 0.952 98 K CB -0.024 32.472 32.500 -0.006 0.000 0.736 98 K HN 0.512 nan 8.250 nan 0.000 0.453 99 E N 1.778 121.972 120.200 -0.011 0.000 2.051 99 E HA -0.141 4.242 4.350 0.055 0.000 0.192 99 E C 1.690 178.291 176.600 0.003 0.000 0.991 99 E CA 1.298 57.690 56.400 -0.013 0.000 0.799 99 E CB -0.201 29.479 29.700 -0.033 0.000 0.748 99 E HN 0.215 nan 8.360 nan 0.000 0.449 100 I N 0.628 121.205 120.570 0.010 0.000 2.163 100 I HA -0.276 3.927 4.170 0.055 0.000 0.243 100 I C 2.821 178.987 176.117 0.082 0.000 1.085 100 I CA 1.364 62.681 61.300 0.027 0.000 1.347 100 I CB -0.462 37.563 38.000 0.042 0.000 1.044 100 I HN 0.169 nan 8.210 nan 0.000 0.408 101 R N 1.364 121.927 120.500 0.105 0.000 2.083 101 R HA -0.221 4.152 4.340 0.055 0.000 0.237 101 R C 1.468 177.832 176.300 0.106 0.000 1.137 101 R CA 2.312 58.500 56.100 0.146 0.000 0.951 101 R CB -0.543 29.810 30.300 0.088 0.000 0.851 101 R HN 0.281 nan 8.270 nan 0.000 0.434 102 D N 0.038 120.471 120.400 0.056 0.000 2.350 102 D HA -0.051 4.621 4.640 0.055 0.000 0.216 102 D C 0.872 177.187 176.300 0.025 0.000 0.968 102 D CA 1.154 55.175 54.000 0.035 0.000 0.894 102 D CB 0.146 40.957 40.800 0.017 0.000 0.909 102 D HN 0.390 nan 8.370 nan 0.000 0.520 103 A N 0.055 122.886 122.820 0.019 0.000 2.460 103 A HA 0.146 4.499 4.320 0.055 0.000 0.258 103 A C 0.485 178.050 177.584 -0.032 0.000 1.300 103 A CA -0.262 51.768 52.037 -0.012 0.000 0.913 103 A CB -0.258 18.723 19.000 -0.031 0.000 1.031 103 A HN 0.107 nan 8.150 nan 0.000 0.512 104 K N -1.618 118.792 120.400 0.017 0.000 3.069 104 K HA -0.244 4.109 4.320 0.055 0.000 0.267 104 K C 0.952 177.383 176.600 -0.281 0.000 1.082 104 K CA 0.519 56.812 56.287 0.011 0.000 0.782 104 K CB -2.293 30.199 32.500 -0.013 0.000 1.230 104 K HN 1.585 nan 8.250 nan 0.000 0.488 105 G N 0.775 109.389 108.800 -0.310 0.000 2.184 105 G HA2 -0.357 3.635 3.960 0.055 0.000 0.264 105 G HA3 -0.357 3.635 3.960 0.055 0.000 0.264 105 G C -0.031 174.607 174.900 -0.437 0.000 0.975 105 G CA 0.532 45.194 45.100 -0.729 0.000 0.642 105 G HN 0.550 nan 8.290 nan 0.000 0.536 106 D N 1.400 121.636 120.400 -0.274 0.000 2.597 106 D HA 0.387 5.060 4.640 0.055 0.000 0.228 106 D C -0.163 176.053 176.300 -0.139 0.000 1.120 106 D CA 0.258 54.147 54.000 -0.186 0.000 1.083 106 D CB -0.143 40.579 40.800 -0.129 0.000 1.116 106 D HN 0.328 nan 8.370 nan 0.000 0.487 107 D N 1.967 122.276 120.400 -0.151 0.000 2.934 107 D HA 0.135 4.808 4.640 0.055 0.000 0.230 107 D C -1.920 174.287 176.300 -0.155 0.000 1.204 107 D CA -1.897 52.023 54.000 -0.133 0.000 0.873 107 D CB 2.500 43.228 40.800 -0.120 0.000 1.645 107 D HN 0.010 nan 8.370 nan 0.000 0.502 108 P HA -0.138 nan 4.420 nan 0.000 0.217 108 P C 1.837 178.991 177.300 -0.242 0.000 1.148 108 P CA 0.776 63.765 63.100 -0.186 0.000 0.834 108 P CB 0.515 32.103 31.700 -0.187 0.000 0.783 109 L N -1.265 119.771 121.223 -0.312 0.000 2.083 109 L HA -0.125 4.248 4.340 0.055 0.000 0.209 109 L C 2.627 179.379 176.870 -0.196 0.000 1.083 109 L CA 1.268 55.894 54.840 -0.356 0.000 0.752 109 L CB -0.780 41.027 42.059 -0.421 0.000 0.899 109 L HN -0.107 nan 8.230 nan 0.000 0.433 110 V N -0.760 119.066 119.914 -0.146 0.000 2.374 110 V HA -0.181 3.972 4.120 0.055 0.000 0.241 110 V C 2.685 178.729 176.094 -0.084 0.000 1.034 110 V CA 2.000 64.249 62.300 -0.086 0.000 1.037 110 V CB -0.621 31.146 31.823 -0.093 0.000 0.682 110 V HN 0.598 nan 8.190 nan 0.000 0.463 111 T N -1.162 113.325 114.554 -0.111 0.000 2.867 111 T HA -0.145 4.238 4.350 0.055 0.000 0.268 111 T C 1.910 176.568 174.700 -0.070 0.000 1.057 111 T CA 0.959 63.005 62.100 -0.090 0.000 1.136 111 T CB -0.134 68.674 68.868 -0.100 0.000 0.874 111 T HN 0.274 nan 8.240 nan 0.000 0.466 112 R N 0.171 120.615 120.500 -0.094 0.000 2.225 112 R HA 0.485 4.858 4.340 0.055 0.000 0.194 112 R C 2.041 178.292 176.300 -0.082 0.000 0.957 112 R CA 0.305 56.354 56.100 -0.084 0.000 1.042 112 R CB -0.342 29.891 30.300 -0.111 0.000 1.004 112 R HN 0.417 nan 8.270 nan 0.000 0.509 113 L N -0.929 120.232 121.223 -0.104 0.000 2.777 113 L HA 0.324 4.697 4.340 0.055 0.000 0.172 113 L C 2.320 179.239 176.870 0.080 0.000 1.179 113 L CA 0.701 55.489 54.840 -0.087 0.000 0.859 113 L CB -0.695 41.225 42.059 -0.230 0.000 1.269 113 L HN -0.045 nan 8.230 nan 0.000 0.511 114 A N 0.632 123.464 122.820 0.019 0.000 1.948 114 A HA -0.244 4.109 4.320 0.055 0.000 0.220 114 A C 2.339 179.940 177.584 0.028 0.000 1.177 114 A CA 2.281 54.337 52.037 0.032 0.000 0.636 114 A CB -0.905 18.094 19.000 -0.002 0.000 0.815 114 A HN 0.539 nan 8.150 nan 0.000 0.449 115 S N -1.538 114.178 115.700 0.026 0.000 2.603 115 S HA -0.031 4.472 4.470 0.055 0.000 0.229 115 S C 1.148 175.780 174.600 0.054 0.000 0.972 115 S CA 0.939 59.156 58.200 0.028 0.000 0.935 115 S CB -0.029 63.179 63.200 0.012 0.000 0.769 115 S HN 0.534 nan 8.310 nan 0.000 0.536 116 Q N 0.238 120.102 119.800 0.107 0.000 2.179 116 Q HA 0.346 4.719 4.340 0.055 0.000 0.213 116 Q C 1.093 177.172 176.000 0.131 0.000 0.833 116 Q CA 0.505 56.398 55.803 0.149 0.000 0.990 116 Q CB 0.608 29.480 28.738 0.224 0.000 1.132 116 Q HN 0.725 nan 8.270 nan 0.000 0.493 117 G N 0.477 109.316 108.800 0.066 0.000 2.159 117 G HA2 -0.258 3.735 3.960 0.055 0.000 0.227 117 G HA3 -0.258 3.735 3.960 0.055 0.000 0.227 117 G C -0.476 174.353 174.900 -0.117 0.000 0.986 117 G CA -0.440 44.648 45.100 -0.020 0.000 0.651 117 G HN 0.251 nan 8.290 nan 0.000 0.523 118 Y N 0.182 120.468 120.300 -0.023 0.000 2.326 118 Y HA 0.542 5.125 4.550 0.055 0.000 0.337 118 Y C 0.830 176.697 175.900 -0.055 0.000 1.023 118 Y CA -0.855 57.245 58.100 -0.000 0.000 1.143 118 Y CB 1.834 40.304 38.460 0.017 0.000 1.183 118 Y HN 0.039 nan 8.280 nan 0.000 0.485 119 V N 5.486 125.455 119.914 0.093 0.000 2.470 119 V HA 0.176 4.329 4.120 0.055 0.000 0.276 119 V C -0.150 176.012 176.094 0.115 0.000 1.040 119 V CA -0.525 61.801 62.300 0.044 0.000 1.008 119 V CB 0.630 32.489 31.823 0.059 0.000 0.990 119 V HN 0.492 nan 8.190 nan 0.000 0.477 120 V N 6.224 126.189 119.914 0.085 0.000 2.398 120 V HA 0.489 4.642 4.120 0.055 0.000 0.286 120 V C -0.161 176.011 176.094 0.130 0.000 1.026 120 V CA -0.548 61.813 62.300 0.102 0.000 0.868 120 V CB 1.783 33.620 31.823 0.023 0.000 0.982 120 V HN 0.573 nan 8.190 nan 0.000 0.443 121 V N 3.629 123.651 119.914 0.180 0.000 2.444 121 V HA 0.855 5.008 4.120 0.055 0.000 0.294 121 V C 0.463 176.717 176.094 0.266 0.000 1.022 121 V CA -0.261 62.172 62.300 0.221 0.000 0.850 121 V CB 1.778 33.713 31.823 0.185 0.000 0.992 121 V HN 0.998 nan 8.190 nan 0.000 0.426 122 G N 1.981 110.944 108.800 0.271 0.000 2.643 122 G HA2 0.548 4.541 3.960 0.055 0.000 0.305 122 G HA3 0.548 4.541 3.960 0.055 0.000 0.305 122 G C -0.736 174.280 174.900 0.193 0.000 1.387 122 G CA -0.457 44.813 45.100 0.284 0.000 0.982 122 G HN 0.677 nan 8.290 nan 0.000 0.501 123 S N 0.672 116.489 115.700 0.195 0.000 2.554 123 S HA 0.255 4.758 4.470 0.055 0.000 0.278 123 S C 0.581 175.227 174.600 0.076 0.000 1.242 123 S CA -0.606 57.717 58.200 0.205 0.000 1.051 123 S CB 1.181 64.599 63.200 0.364 0.000 0.986 123 S HN 0.488 nan 8.310 nan 0.000 0.502 124 D N 2.417 122.859 120.400 0.070 0.000 2.347 124 D HA 0.124 4.797 4.640 0.055 0.000 0.215 124 D C -0.344 176.035 176.300 0.131 0.000 0.976 124 D CA 0.887 54.913 54.000 0.043 0.000 0.884 124 D CB -0.231 40.559 40.800 -0.015 0.000 0.915 124 D HN 0.698 nan 8.370 nan 0.000 0.526 125 Y N -1.737 118.668 120.300 0.175 0.000 2.511 125 Y HA -0.257 4.327 4.550 0.056 0.000 0.091 125 Y C 0.148 176.111 175.900 0.105 0.000 1.707 125 Y CA -1.137 57.049 58.100 0.145 0.000 1.417 125 Y CB -0.727 37.856 38.460 0.205 0.000 2.062 125 Y HN -0.194 nan 8.280 nan 0.000 0.255 126 L N 1.386 122.743 121.223 0.223 0.000 2.490 126 L HA 0.235 4.608 4.340 0.055 0.000 0.274 126 L C 1.283 178.267 176.870 0.189 0.000 1.201 126 L CA 1.413 56.257 54.840 0.006 0.000 0.869 126 L CB 0.222 42.045 42.059 -0.394 0.000 1.123 126 L HN 1.024 nan 8.230 nan 0.000 0.484 127 G N 2.981 111.879 108.800 0.163 0.000 2.179 127 G HA2 -0.250 3.743 3.960 0.055 0.000 0.260 127 G HA3 -0.250 3.743 3.960 0.055 0.000 0.260 127 G C -0.137 174.867 174.900 0.173 0.000 0.977 127 G CA 0.070 45.293 45.100 0.205 0.000 0.641 127 G HN 0.419 nan 8.290 nan 0.000 0.533 128 L N -1.252 120.052 121.223 0.136 0.000 2.283 128 L HA 0.738 5.111 4.340 0.055 0.000 0.259 128 L C 1.591 178.477 176.870 0.027 0.000 1.027 128 L CA -0.498 54.387 54.840 0.074 0.000 0.828 128 L CB 1.435 43.529 42.059 0.057 0.000 1.380 128 L HN 1.025 nan 8.230 nan 0.000 0.425 129 G N 0.830 109.625 108.800 -0.009 0.000 2.622 129 G HA2 -0.340 3.653 3.960 0.055 0.000 0.307 129 G HA3 -0.340 3.653 3.960 0.055 0.000 0.307 129 G C 0.425 175.311 174.900 -0.023 0.000 1.226 129 G CA 0.541 45.621 45.100 -0.032 0.000 0.997 129 G HN 0.685 nan 8.290 nan 0.000 0.551 130 K N 0.858 121.235 120.400 -0.039 0.000 2.469 130 K HA 0.403 4.756 4.320 0.055 0.000 0.201 130 K C 1.167 177.745 176.600 -0.037 0.000 1.028 130 K CA 0.496 56.762 56.287 -0.035 0.000 1.170 130 K CB 0.449 32.924 32.500 -0.043 0.000 0.874 130 K HN 0.390 nan 8.250 nan 0.000 0.507 131 S N 2.170 117.853 115.700 -0.028 0.000 2.584 131 S HA 0.012 4.515 4.470 0.055 0.000 0.270 131 S C 0.831 175.440 174.600 0.015 0.000 1.346 131 S CA -0.514 57.672 58.200 -0.022 0.000 1.018 131 S CB 0.435 63.639 63.200 0.008 0.000 0.899 131 S HN 0.458 nan 8.310 nan 0.000 0.542 132 N N 2.245 120.963 118.700 0.030 0.000 2.251 132 N HA 0.041 4.814 4.740 0.055 0.000 0.217 132 N C -0.754 174.800 175.510 0.072 0.000 1.124 132 N CA -0.264 52.808 53.050 0.037 0.000 0.843 132 N CB -0.398 38.101 38.487 0.021 0.000 1.024 132 N HN 0.506 nan 8.380 nan 0.000 0.501 133 Y N 1.126 121.383 120.300 -0.071 0.000 2.346 133 Y HA 0.440 5.023 4.550 0.055 0.000 0.330 133 Y C 1.610 177.457 175.900 -0.088 0.000 1.178 133 Y CA -0.449 57.582 58.100 -0.115 0.000 1.331 133 Y CB 1.335 39.678 38.460 -0.196 0.000 1.253 133 Y HN 0.173 nan 8.280 nan 0.000 0.529 134 A N 4.926 127.553 122.820 -0.321 0.000 2.019 134 A HA -0.028 4.324 4.320 0.055 0.000 0.219 134 A C -0.300 177.311 177.584 0.046 0.000 1.164 134 A CA 1.872 53.839 52.037 -0.117 0.000 0.644 134 A CB -0.787 18.143 19.000 -0.116 0.000 0.805 134 A HN 0.781 nan 8.150 nan 0.000 0.449 135 Y N -4.406 115.873 120.300 -0.034 0.000 2.744 135 Y HA 0.635 5.226 4.550 0.068 0.000 0.330 135 Y C -0.501 175.591 175.900 0.321 0.000 1.263 135 Y CA -1.757 56.382 58.100 0.065 0.000 1.065 135 Y CB 0.498 38.829 38.460 -0.214 0.000 1.306 135 Y HN 0.129 nan 8.280 nan 0.000 0.459 136 H N 1.835 121.121 119.070 0.361 0.000 2.504 136 H HA 0.429 5.019 4.556 0.056 0.000 0.322 136 H C -2.800 172.764 175.328 0.394 0.000 1.055 136 H CA -2.568 53.652 56.048 0.287 0.000 1.231 136 H CB 2.213 32.214 29.762 0.399 0.000 1.417 136 H HN 0.444 nan 8.280 nan 0.000 0.472 137 P HA 0.003 nan 4.420 nan 0.000 0.244 137 P C -0.859 176.181 177.300 -0.434 0.000 1.769 137 P CA -0.173 62.825 63.100 -0.170 0.000 1.102 137 P CB -1.038 30.510 31.700 -0.252 0.000 1.937 138 Y N 3.742 123.730 120.300 -0.520 0.000 2.717 138 Y HA -0.026 4.555 4.550 0.052 0.000 0.330 138 Y C 1.330 177.103 175.900 -0.211 0.000 1.217 138 Y CA -0.120 57.712 58.100 -0.446 0.000 1.506 138 Y CB -0.088 38.070 38.460 -0.502 0.000 1.268 138 Y HN 0.227 nan 8.280 nan 0.000 0.561 139 L N 4.918 125.780 121.223 -0.603 0.000 3.843 139 L HA -0.343 4.030 4.340 0.055 0.000 0.411 139 L C -0.156 176.591 176.870 -0.204 0.000 1.205 139 L CA 0.843 55.304 54.840 -0.632 0.000 0.945 139 L CB -1.665 39.899 42.059 -0.824 0.000 1.929 139 L HN 0.766 nan 8.230 nan 0.000 0.934 140 H N -0.045 118.924 119.070 -0.167 0.000 2.685 140 H HA 0.249 4.839 4.556 0.056 0.000 0.286 140 H C 1.129 176.444 175.328 -0.023 0.000 1.102 140 H CA 0.281 56.304 56.048 -0.040 0.000 1.254 140 H CB 1.204 30.922 29.762 -0.073 0.000 1.397 140 H HN 0.231 nan 8.280 nan 0.000 0.473 141 S N 3.860 119.465 115.700 -0.159 0.000 2.369 141 S HA -0.286 4.216 4.470 0.055 0.000 0.225 141 S C 2.348 176.766 174.600 -0.304 0.000 1.043 141 S CA 1.656 59.724 58.200 -0.220 0.000 1.074 141 S CB -0.265 62.790 63.200 -0.241 0.000 0.962 141 S HN 0.790 nan 8.310 nan 0.000 0.433 142 A N 1.722 124.258 122.820 -0.473 0.000 1.892 142 A HA -0.173 4.180 4.320 0.055 0.000 0.218 142 A C 2.407 179.926 177.584 -0.108 0.000 1.188 142 A CA 2.460 54.329 52.037 -0.281 0.000 0.631 142 A CB -1.052 17.796 19.000 -0.254 0.000 0.822 142 A HN 0.675 nan 8.150 nan 0.000 0.447 143 S N -0.676 115.055 115.700 0.052 0.000 2.461 143 S HA -0.045 4.457 4.470 0.055 0.000 0.228 143 S C 1.589 176.144 174.600 -0.076 0.000 1.005 143 S CA 1.018 59.239 58.200 0.036 0.000 0.942 143 S CB -0.265 62.960 63.200 0.042 0.000 0.776 143 S HN 0.668 nan 8.310 nan 0.000 0.514 144 E N 1.666 121.784 120.200 -0.137 0.000 2.106 144 E HA 0.008 4.391 4.350 0.055 0.000 0.192 144 E C 2.358 178.869 176.600 -0.149 0.000 0.984 144 E CA 0.984 57.227 56.400 -0.262 0.000 0.806 144 E CB -0.307 29.220 29.700 -0.288 0.000 0.750 144 E HN 0.696 nan 8.360 nan 0.000 0.458 145 A N 1.330 124.071 122.820 -0.132 0.000 1.872 145 A HA -0.171 4.182 4.320 0.055 0.000 0.214 145 A C 2.351 179.899 177.584 -0.061 0.000 1.187 145 A CA 1.737 53.706 52.037 -0.113 0.000 0.614 145 A CB -0.645 18.268 19.000 -0.145 0.000 0.826 145 A HN 0.321 nan 8.150 nan 0.000 0.442 146 S N 0.611 116.288 115.700 -0.038 0.000 2.359 146 S HA -0.077 4.426 4.470 0.055 0.000 0.224 146 S C 2.134 176.777 174.600 0.071 0.000 1.035 146 S CA 1.568 59.774 58.200 0.010 0.000 1.018 146 S CB -0.871 62.333 63.200 0.006 0.000 0.876 146 S HN 0.944 nan 8.310 nan 0.000 0.448 147 A N 1.736 124.605 122.820 0.082 0.000 1.902 147 A HA -0.039 4.314 4.320 0.055 0.000 0.217 147 A C 2.447 180.178 177.584 0.245 0.000 1.181 147 A CA 2.124 54.288 52.037 0.212 0.000 0.623 147 A CB -1.630 17.487 19.000 0.196 0.000 0.818 147 A HN 0.587 nan 8.150 nan 0.000 0.443 148 T N 0.433 115.066 114.554 0.132 0.000 2.777 148 T HA -0.065 4.318 4.350 0.055 0.000 0.266 148 T C 1.826 176.518 174.700 -0.013 0.000 1.040 148 T CA 1.293 63.444 62.100 0.086 0.000 1.141 148 T CB -0.264 68.624 68.868 0.033 0.000 0.868 148 T HN 0.303 nan 8.240 nan 0.000 0.444 149 I N 2.177 122.709 120.570 -0.063 0.000 2.127 149 I HA -0.154 4.049 4.170 0.055 0.000 0.241 149 I C 2.091 178.211 176.117 0.005 0.000 1.075 149 I CA 1.579 62.793 61.300 -0.143 0.000 1.334 149 I CB -1.189 36.769 38.000 -0.071 0.000 1.040 149 I HN 0.198 nan 8.210 nan 0.000 0.405 150 D N 0.920 121.362 120.400 0.070 0.000 2.263 150 D HA -0.079 4.594 4.640 0.055 0.000 0.208 150 D C 2.207 178.319 176.300 -0.314 0.000 0.971 150 D CA 1.251 55.293 54.000 0.069 0.000 0.867 150 D CB 0.001 40.983 40.800 0.303 0.000 0.929 150 D HN 0.334 nan 8.370 nan 0.000 0.492 151 A N 0.455 123.056 122.820 -0.364 0.000 1.897 151 A HA -0.105 4.247 4.320 0.055 0.000 0.215 151 A C 2.220 179.703 177.584 -0.170 0.000 1.181 151 A CA 0.963 52.694 52.037 -0.510 0.000 0.620 151 A CB -0.418 18.569 19.000 -0.021 0.000 0.821 151 A HN 0.131 nan 8.150 nan 0.000 0.443 152 M N -1.191 118.381 119.600 -0.047 0.000 2.175 152 M HA -0.116 4.397 4.480 0.055 0.000 0.264 152 M C 2.366 178.701 176.300 0.058 0.000 1.063 152 M CA 1.280 56.605 55.300 0.042 0.000 1.119 152 M CB -0.316 32.340 32.600 0.094 0.000 1.377 152 M HN 0.347 nan 8.290 nan 0.000 0.415 153 R N 0.349 120.896 120.500 0.079 0.000 2.070 153 R HA -0.096 4.277 4.340 0.055 0.000 0.233 153 R C 2.407 178.661 176.300 -0.076 0.000 1.137 153 R CA 1.681 57.816 56.100 0.059 0.000 0.945 153 R CB -0.551 29.807 30.300 0.097 0.000 0.845 153 R HN 0.370 nan 8.270 nan 0.000 0.430 154 A N 1.041 123.750 122.820 -0.184 0.000 1.930 154 A HA -0.093 4.260 4.320 0.055 0.000 0.217 154 A C 2.349 179.648 177.584 -0.475 0.000 1.175 154 A CA 1.600 53.480 52.037 -0.262 0.000 0.627 154 A CB -0.644 18.219 19.000 -0.229 0.000 0.815 154 A HN 0.417 nan 8.150 nan 0.000 0.443 155 A N -0.049 122.415 122.820 -0.593 0.000 1.883 155 A HA -0.205 4.148 4.320 0.055 0.000 0.217 155 A C 2.223 179.640 177.584 -0.278 0.000 1.186 155 A CA 1.663 53.345 52.037 -0.592 0.000 0.624 155 A CB -0.509 18.296 19.000 -0.326 0.000 0.822 155 A HN 0.545 nan 8.150 nan 0.000 0.444 156 R N -0.313 120.099 120.500 -0.148 0.000 2.127 156 R HA -0.080 4.293 4.340 0.055 0.000 0.238 156 R C 2.451 178.710 176.300 -0.068 0.000 1.134 156 R CA 1.430 57.489 56.100 -0.068 0.000 0.975 156 R CB -0.293 29.992 30.300 -0.025 0.000 0.865 156 R HN 0.529 nan 8.270 nan 0.000 0.447 157 S N 0.039 115.681 115.700 -0.097 0.000 2.368 157 S HA -0.082 4.421 4.470 0.055 0.000 0.224 157 S C 2.054 176.629 174.600 -0.042 0.000 1.029 157 S CA 1.032 59.196 58.200 -0.059 0.000 0.988 157 S CB -0.039 63.121 63.200 -0.067 0.000 0.838 157 S HN 0.070 nan 8.310 nan 0.000 0.462 158 V N 2.294 122.140 119.914 -0.112 0.000 2.261 158 V HA -0.170 3.982 4.120 0.055 0.000 0.246 158 V C 2.194 178.291 176.094 0.004 0.000 1.047 158 V CA 1.630 63.884 62.300 -0.077 0.000 1.015 158 V CB -0.757 30.937 31.823 -0.215 0.000 0.642 158 V HN 0.406 nan 8.190 nan 0.000 0.446 159 L N -0.471 120.732 121.223 -0.033 0.000 2.083 159 L HA -0.247 4.125 4.340 0.055 0.000 0.209 159 L C 2.643 179.534 176.870 0.036 0.000 1.083 159 L CA 1.816 56.663 54.840 0.012 0.000 0.752 159 L CB -0.604 41.461 42.059 0.009 0.000 0.899 159 L HN 0.402 nan 8.230 nan 0.000 0.433 160 Q N -0.569 119.250 119.800 0.031 0.000 2.084 160 Q HA -0.281 4.092 4.340 0.055 0.000 0.202 160 Q C 2.242 178.283 176.000 0.068 0.000 0.978 160 Q CA 1.872 57.697 55.803 0.038 0.000 0.844 160 Q CB -0.031 28.724 28.738 0.028 0.000 0.898 160 Q HN 0.532 nan 8.270 nan 0.000 0.426 161 H N 0.079 119.148 119.070 -0.002 0.000 2.357 161 H HA -0.044 4.545 4.556 0.055 0.000 0.301 161 H C 1.639 176.988 175.328 0.035 0.000 1.082 161 H CA 1.596 57.652 56.048 0.014 0.000 1.342 161 H CB -0.120 29.648 29.762 0.011 0.000 1.389 161 H HN 0.219 nan 8.280 nan 0.000 0.511 162 L N 0.130 121.340 121.223 -0.020 0.000 2.552 162 L HA 0.004 4.377 4.340 0.055 0.000 0.227 162 L C 0.608 177.463 176.870 -0.024 0.000 1.146 162 L CA 0.720 55.539 54.840 -0.034 0.000 0.858 162 L CB -0.106 42.013 42.059 0.100 0.000 0.969 162 L HN 0.295 nan 8.230 nan 0.000 0.451 163 K N -0.516 119.874 120.400 -0.017 0.000 3.192 163 K HA -0.127 4.226 4.320 0.055 0.000 0.278 163 K C -0.094 176.522 176.600 0.027 0.000 1.164 163 K CA 0.418 56.702 56.287 -0.005 0.000 0.816 163 K CB -2.351 30.133 32.500 -0.026 0.000 1.256 163 K HN 0.238 nan 8.250 nan 0.000 0.497 164 T N 3.256 117.845 114.554 0.059 0.000 2.799 164 T HA 0.177 4.560 4.350 0.055 0.000 0.296 164 T C -1.773 172.976 174.700 0.081 0.000 0.947 164 T CA -0.868 61.300 62.100 0.114 0.000 1.141 164 T CB 0.687 69.645 68.868 0.151 0.000 0.891 164 T HN 0.072 nan 8.240 nan 0.000 0.533 165 P HA 0.284 nan 4.420 nan 0.000 0.276 165 P C -0.840 176.430 177.300 -0.050 0.000 1.264 165 P CA -0.284 62.785 63.100 -0.053 0.000 0.769 165 P CB 0.586 32.199 31.700 -0.145 0.000 0.840 166 L N 2.767 123.982 121.223 -0.012 0.000 2.325 166 L HA 0.243 4.616 4.340 0.055 0.000 0.278 166 L C 1.920 178.770 176.870 -0.034 0.000 1.023 166 L CA -0.472 54.377 54.840 0.014 0.000 0.811 166 L CB 1.760 43.845 42.059 0.043 0.000 1.249 166 L HN 0.357 nan 8.230 nan 0.000 0.431 167 S N 0.549 116.225 115.700 -0.040 0.000 2.428 167 S HA 0.024 4.527 4.470 0.055 0.000 0.230 167 S C 1.323 175.884 174.600 -0.064 0.000 1.014 167 S CA 0.658 58.818 58.200 -0.068 0.000 0.957 167 S CB 0.158 63.312 63.200 -0.077 0.000 0.784 167 S HN 1.114 nan 8.310 nan 0.000 0.499 168 G N 0.649 109.430 108.800 -0.032 0.000 2.238 168 G HA2 -0.172 3.821 3.960 0.055 0.000 0.217 168 G HA3 -0.172 3.821 3.960 0.055 0.000 0.217 168 G C -0.067 174.817 174.900 -0.026 0.000 0.996 168 G CA -0.143 44.942 45.100 -0.025 0.000 0.632 168 G HN 0.445 nan 8.290 nan 0.000 0.503 169 K N 1.013 121.378 120.400 -0.058 0.000 2.368 169 K HA 0.576 4.929 4.320 0.055 0.000 0.282 169 K C 0.094 176.746 176.600 0.086 0.000 1.035 169 K CA -0.082 56.184 56.287 -0.036 0.000 0.973 169 K CB 2.056 34.528 32.500 -0.047 0.000 0.957 169 K HN 0.217 nan 8.250 nan 0.000 0.474 170 V N 4.457 124.462 119.914 0.151 0.000 2.769 170 V HA 0.530 4.683 4.120 0.055 0.000 0.312 170 V C -0.042 176.152 176.094 0.167 0.000 1.061 170 V CA -0.829 61.581 62.300 0.183 0.000 0.931 170 V CB 1.872 33.845 31.823 0.249 0.000 1.010 170 V HN 0.714 nan 8.190 nan 0.000 0.433 171 M N 4.137 123.833 119.600 0.161 0.000 2.618 171 M HA 0.699 5.212 4.480 0.055 0.000 0.281 171 M C -1.651 174.725 176.300 0.126 0.000 1.267 171 M CA -0.531 54.858 55.300 0.148 0.000 0.845 171 M CB 2.773 35.486 32.600 0.187 0.000 1.732 171 M HN 0.341 nan 8.290 nan 0.000 0.461 172 L N 0.000 121.287 121.223 0.105 0.000 2.393 172 L HA 0.885 5.258 4.340 0.055 0.000 0.260 172 L C -0.597 176.337 176.870 0.107 0.000 1.002 172 L CA -0.517 54.378 54.840 0.091 0.000 0.818 172 L CB 2.303 44.381 42.059 0.032 0.000 1.369 172 L HN 0.810 nan 8.230 nan 0.000 0.412 173 S N -0.031 115.738 115.700 0.114 0.000 2.615 173 S HA 0.912 5.415 4.470 0.055 0.000 0.268 173 S C -1.416 173.075 174.600 -0.182 0.000 1.146 173 S CA 0.103 58.367 58.200 0.106 0.000 0.818 173 S CB 2.078 65.469 63.200 0.317 0.000 1.111 173 S HN 1.125 nan 8.310 nan 0.000 0.465 174 G N 0.803 109.338 108.800 -0.443 0.000 2.404 174 G HA2 0.447 4.440 3.960 0.055 0.000 0.298 174 G HA3 0.447 4.440 3.960 0.055 0.000 0.298 174 G C -2.451 172.175 174.900 -0.457 0.000 1.577 174 G CA -0.518 43.972 45.100 -1.016 0.000 0.847 174 G HN 1.086 nan 8.290 nan 0.000 0.598 175 Y N 1.878 121.866 120.300 -0.520 0.000 2.364 175 Y HA 0.672 5.256 4.550 0.056 0.000 0.340 175 Y C 0.899 176.800 175.900 0.001 0.000 0.975 175 Y CA 0.615 58.665 58.100 -0.083 0.000 1.089 175 Y CB 1.883 40.418 38.460 0.126 0.000 1.192 175 Y HN 1.721 nan 8.280 nan 0.000 0.454 176 S N 2.458 117.843 115.700 -0.525 0.000 4.140 176 S HA -0.423 4.080 4.470 0.055 0.000 0.618 176 S C 1.637 176.150 174.600 -0.145 0.000 1.896 176 S CA 1.921 59.887 58.200 -0.390 0.000 4.240 176 S CB -1.648 61.127 63.200 -0.707 0.000 0.208 176 S HN 1.024 nan 8.310 nan 0.000 0.487 177 Q N 1.139 120.886 119.800 -0.088 0.000 2.181 177 Q HA -0.077 4.296 4.340 0.055 0.000 0.205 177 Q C 2.119 178.112 176.000 -0.011 0.000 0.980 177 Q CA 1.991 57.775 55.803 -0.032 0.000 0.862 177 Q CB -1.051 27.747 28.738 0.101 0.000 0.905 177 Q HN 0.800 nan 8.270 nan 0.000 0.429 178 G N -0.264 108.499 108.800 -0.063 0.000 2.448 178 G HA2 -0.216 3.777 3.960 0.055 0.000 0.219 178 G HA3 -0.216 3.777 3.960 0.055 0.000 0.219 178 G C 1.225 176.051 174.900 -0.123 0.000 1.127 178 G CA 0.701 45.714 45.100 -0.144 0.000 0.766 178 G HN 0.521 nan 8.290 nan 0.000 0.552 179 G N -0.234 108.550 108.800 -0.027 0.000 2.394 179 G HA2 -0.183 3.810 3.960 0.055 0.000 0.215 179 G HA3 -0.183 3.810 3.960 0.055 0.000 0.215 179 G C 1.477 176.524 174.900 0.245 0.000 1.165 179 G CA 1.185 46.364 45.100 0.132 0.000 0.784 179 G HN 0.565 nan 8.290 nan 0.000 0.535 180 H N 0.623 119.730 119.070 0.061 0.000 2.293 180 H HA -0.068 4.521 4.556 0.055 0.000 0.300 180 H C 2.775 178.100 175.328 -0.005 0.000 1.082 180 H CA 2.317 58.401 56.048 0.060 0.000 1.308 180 H CB -0.283 29.435 29.762 -0.073 0.000 1.375 180 H HN 0.247 nan 8.280 nan 0.000 0.495 181 T N 0.447 115.024 114.554 0.037 0.000 2.635 181 T HA -0.254 4.129 4.350 0.055 0.000 0.267 181 T C 2.214 176.860 174.700 -0.091 0.000 1.040 181 T CA 1.663 63.717 62.100 -0.077 0.000 1.156 181 T CB -0.872 67.955 68.868 -0.069 0.000 0.863 181 T HN 0.573 nan 8.240 nan 0.000 0.430 182 A N 1.303 124.085 122.820 -0.063 0.000 1.865 182 A HA -0.130 4.223 4.320 0.055 0.000 0.217 182 A C 2.353 179.909 177.584 -0.047 0.000 1.191 182 A CA 2.152 54.156 52.037 -0.054 0.000 0.623 182 A CB -0.814 18.161 19.000 -0.041 0.000 0.826 182 A HN 0.531 nan 8.150 nan 0.000 0.444 183 M N -0.577 119.015 119.600 -0.014 0.000 2.159 183 M HA -0.096 4.416 4.480 0.055 0.000 0.263 183 M C 2.239 178.453 176.300 -0.144 0.000 1.063 183 M CA 1.584 56.883 55.300 -0.002 0.000 1.110 183 M CB -0.226 32.420 32.600 0.076 0.000 1.374 183 M HN 0.432 nan 8.290 nan 0.000 0.411 184 A N -0.371 122.306 122.820 -0.238 0.000 1.933 184 A HA -0.149 4.204 4.320 0.055 0.000 0.218 184 A C 2.038 179.449 177.584 -0.289 0.000 1.175 184 A CA 2.262 54.098 52.037 -0.335 0.000 0.628 184 A CB -1.204 17.585 19.000 -0.352 0.000 0.814 184 A HN 0.574 nan 8.150 nan 0.000 0.444 185 T N -0.589 113.841 114.554 -0.207 0.000 2.777 185 T HA -0.164 4.219 4.350 0.055 0.000 0.266 185 T C 2.068 176.654 174.700 -0.190 0.000 1.040 185 T CA 1.439 63.429 62.100 -0.184 0.000 1.141 185 T CB -0.250 68.530 68.868 -0.147 0.000 0.868 185 T HN 0.647 nan 8.240 nan 0.000 0.444 186 Q N 1.121 120.829 119.800 -0.154 0.000 2.045 186 Q HA -0.216 4.157 4.340 0.055 0.000 0.206 186 Q C 2.515 178.391 176.000 -0.207 0.000 0.991 186 Q CA 1.625 57.370 55.803 -0.097 0.000 0.851 186 Q CB -0.130 28.630 28.738 0.036 0.000 0.911 186 Q HN 0.406 nan 8.270 nan 0.000 0.418 187 R N 0.012 120.189 120.500 -0.538 0.000 2.096 187 R HA -0.242 4.131 4.340 0.055 0.000 0.240 187 R C 2.204 178.223 176.300 -0.467 0.000 1.139 187 R CA 1.959 57.503 56.100 -0.926 0.000 0.952 187 R CB -0.252 29.145 30.300 -1.504 0.000 0.854 187 R HN 0.234 nan 8.270 nan 0.000 0.436 188 E N 0.769 120.765 120.200 -0.341 0.000 2.038 188 E HA -0.171 4.212 4.350 0.055 0.000 0.195 188 E C 1.898 178.437 176.600 -0.102 0.000 1.000 188 E CA 1.871 58.165 56.400 -0.176 0.000 0.803 188 E CB -0.298 29.328 29.700 -0.123 0.000 0.750 188 E HN 0.487 nan 8.360 nan 0.000 0.448 189 I N 0.517 121.028 120.570 -0.098 0.000 2.179 189 I HA -0.259 3.944 4.170 0.055 0.000 0.242 189 I C 2.390 178.500 176.117 -0.011 0.000 1.088 189 I CA 1.585 62.877 61.300 -0.014 0.000 1.357 189 I CB -0.403 37.574 38.000 -0.039 0.000 1.051 189 I HN 0.224 nan 8.210 nan 0.000 0.409 190 E N 0.767 120.935 120.200 -0.053 0.000 2.118 190 E HA -0.223 4.159 4.350 0.055 0.000 0.195 190 E C 2.278 178.819 176.600 -0.099 0.000 0.992 190 E CA 1.365 57.743 56.400 -0.037 0.000 0.804 190 E CB -0.122 29.592 29.700 0.024 0.000 0.741 190 E HN 0.529 nan 8.360 nan 0.000 0.458 191 A N 0.518 123.204 122.820 -0.224 0.000 1.930 191 A HA -0.111 4.241 4.320 0.055 0.000 0.215 191 A C 1.470 178.723 177.584 -0.552 0.000 1.176 191 A CA 1.123 52.887 52.037 -0.455 0.000 0.632 191 A CB -0.087 18.486 19.000 -0.713 0.000 0.819 191 A HN 0.248 nan 8.150 nan 0.000 0.445 192 H N -2.398 116.670 119.070 -0.005 0.000 3.535 192 H HA 0.369 4.958 4.556 0.055 0.000 0.260 192 H C 0.109 175.463 175.328 0.043 0.000 1.173 192 H CA 0.088 56.143 56.048 0.012 0.000 1.168 192 H CB 0.470 30.235 29.762 0.004 0.000 1.568 192 H HN 0.364 nan 8.280 nan 0.000 0.602 193 L N 0.325 121.643 121.223 0.159 0.000 3.366 193 L HA 0.245 4.618 4.340 0.055 0.000 0.304 193 L C 1.226 178.197 176.870 0.169 0.000 1.292 193 L CA 0.022 54.980 54.840 0.197 0.000 1.012 193 L CB 0.819 43.100 42.059 0.370 0.000 1.414 193 L HN -0.099 nan 8.230 nan 0.000 0.603 194 S N 0.169 115.919 115.700 0.084 0.000 2.402 194 S HA -0.167 4.336 4.470 0.055 0.000 0.233 194 S C 2.048 176.651 174.600 0.005 0.000 1.030 194 S CA 1.344 59.566 58.200 0.036 0.000 1.003 194 S CB -0.010 63.180 63.200 -0.016 0.000 0.813 194 S HN 0.345 nan 8.310 nan 0.000 0.477 195 K N 1.198 121.597 120.400 -0.002 0.000 2.031 195 K HA -0.011 4.342 4.320 0.055 0.000 0.205 195 K C 2.244 178.807 176.600 -0.061 0.000 1.049 195 K CA 1.169 57.438 56.287 -0.029 0.000 0.939 195 K CB -0.297 32.188 32.500 -0.026 0.000 0.717 195 K HN 0.477 nan 8.250 nan 0.000 0.438 196 E N -0.929 119.196 120.200 -0.124 0.000 2.106 196 E HA -0.104 4.279 4.350 0.055 0.000 0.192 196 E C -0.507 175.777 176.600 -0.527 0.000 0.984 196 E CA 0.701 56.877 56.400 -0.373 0.000 0.806 196 E CB 0.196 29.567 29.700 -0.549 0.000 0.750 196 E HN 0.027 nan 8.360 nan 0.000 0.458 197 F N 0.570 120.546 119.950 0.043 0.000 2.434 197 F HA 0.196 4.756 4.527 0.055 0.000 0.355 197 F C -0.023 175.829 175.800 0.087 0.000 1.115 197 F CA -0.886 57.153 58.000 0.064 0.000 1.010 197 F CB 1.370 40.398 39.000 0.048 0.000 1.234 197 F HN 0.028 nan 8.300 nan 0.000 0.439 198 H N 5.062 124.222 119.070 0.150 0.000 3.216 198 H HA 0.161 4.750 4.556 0.055 0.000 0.263 198 H C -0.647 174.748 175.328 0.111 0.000 1.601 198 H CA -0.457 55.650 56.048 0.098 0.000 1.509 198 H CB 0.216 30.013 29.762 0.057 0.000 1.759 198 H HN 0.457 nan 8.280 nan 0.000 0.533 199 L N 6.286 127.655 121.223 0.244 0.000 2.433 199 L HA -0.042 4.331 4.340 0.055 0.000 0.275 199 L C 1.201 178.188 176.870 0.195 0.000 1.128 199 L CA 0.326 55.281 54.840 0.192 0.000 0.875 199 L CB 0.415 42.540 42.059 0.111 0.000 1.171 199 L HN 0.476 nan 8.230 nan 0.000 0.463 200 V N 2.100 122.129 119.914 0.191 0.000 3.621 200 V HA 0.744 4.897 4.120 0.055 0.000 0.263 200 V C 0.515 176.671 176.094 0.103 0.000 1.272 200 V CA 0.529 62.922 62.300 0.156 0.000 1.080 200 V CB -0.192 31.717 31.823 0.143 0.000 0.816 200 V HN 0.824 nan 8.190 nan 0.000 0.451 201 A N -0.317 122.563 122.820 0.100 0.000 2.589 201 A HA 0.797 5.150 4.320 0.055 0.000 0.296 201 A C -0.751 176.876 177.584 0.072 0.000 1.062 201 A CA 0.203 52.288 52.037 0.080 0.000 0.686 201 A CB 1.738 20.796 19.000 0.097 0.000 1.282 201 A HN 0.550 nan 8.150 nan 0.000 0.404 202 S N 0.282 116.011 115.700 0.048 0.000 2.614 202 S HA 0.699 5.202 4.470 0.055 0.000 0.288 202 S C -0.628 173.994 174.600 0.036 0.000 1.137 202 S CA 0.327 58.551 58.200 0.040 0.000 0.992 202 S CB 1.272 64.484 63.200 0.020 0.000 1.026 202 S HN 2.182 nan 8.310 nan 0.000 0.486 203 A N 6.136 128.991 122.820 0.058 0.000 3.258 203 A HA 0.605 4.958 4.320 0.055 0.000 0.318 203 A C -3.008 174.631 177.584 0.091 0.000 0.990 203 A CA -1.397 50.683 52.037 0.071 0.000 0.885 203 A CB 0.226 19.279 19.000 0.088 0.000 1.090 203 A HN 0.564 nan 8.150 nan 0.000 0.479 204 P HA 0.203 nan 4.420 nan 0.000 0.267 204 P C -0.516 176.923 177.300 0.230 0.000 1.205 204 P CA 0.591 63.776 63.100 0.141 0.000 0.765 204 P CB 0.540 32.309 31.700 0.115 0.000 0.828 205 I N 2.066 122.769 120.570 0.222 0.000 2.362 205 I HA 0.112 4.315 4.170 0.055 0.000 0.289 205 I C 0.321 176.601 176.117 0.272 0.000 0.994 205 I CA -0.549 60.906 61.300 0.259 0.000 1.158 205 I CB 0.948 39.115 38.000 0.278 0.000 1.315 205 I HN 0.330 nan 8.210 nan 0.000 0.451 206 S N 3.378 119.239 115.700 0.270 0.000 3.491 206 S HA -0.165 4.338 4.470 0.055 0.000 0.371 206 S C 0.398 175.047 174.600 0.083 0.000 0.980 206 S CA 0.555 58.887 58.200 0.221 0.000 1.204 206 S CB -1.358 62.028 63.200 0.309 0.000 0.915 206 S HN 0.995 nan 8.310 nan 0.000 0.482 207 G N 1.199 109.924 108.800 -0.125 0.000 2.437 207 G HA2 0.622 4.615 3.960 0.055 0.000 0.319 207 G HA3 0.622 4.615 3.960 0.055 0.000 0.319 207 G C -2.466 171.945 174.900 -0.815 0.000 1.158 207 G CA -1.846 43.028 45.100 -0.378 0.000 0.899 207 G HN 0.177 nan 8.290 nan 0.000 0.502 208 P HA 0.130 nan 4.420 nan 0.000 0.219 208 P C -0.138 177.086 177.300 -0.126 0.000 1.832 208 P CA -0.498 62.444 63.100 -0.263 0.000 1.014 208 P CB -0.012 31.645 31.700 -0.072 0.000 1.939 209 Y N 1.116 121.512 120.300 0.160 0.000 2.207 209 Y HA -0.072 4.511 4.550 0.055 0.000 0.287 209 Y C 1.967 177.928 175.900 0.102 0.000 1.156 209 Y CA 0.640 58.828 58.100 0.147 0.000 1.182 209 Y CB -1.532 36.999 38.460 0.119 0.000 0.979 209 Y HN 0.232 nan 8.280 nan 0.000 0.521 210 A N 0.616 123.513 122.820 0.129 0.000 3.094 210 A HA 0.358 4.711 4.320 0.055 0.000 0.288 210 A C 1.351 178.963 177.584 0.046 0.000 1.519 210 A CA -0.329 51.744 52.037 0.060 0.000 1.227 210 A CB -0.766 18.244 19.000 0.016 0.000 1.175 210 A HN 0.368 nan 8.150 nan 0.000 0.568 211 L N 1.188 122.458 121.223 0.078 0.000 1.989 211 L HA -0.188 4.185 4.340 0.055 0.000 0.211 211 L C 2.219 179.147 176.870 0.096 0.000 1.071 211 L CA 2.779 57.673 54.840 0.090 0.000 0.749 211 L CB -0.476 41.614 42.059 0.051 0.000 0.890 211 L HN 0.770 nan 8.230 nan 0.000 0.431 212 E N -1.160 119.030 120.200 -0.016 0.000 2.077 212 E HA -0.321 4.062 4.350 0.055 0.000 0.193 212 E C 2.205 178.785 176.600 -0.034 0.000 0.989 212 E CA 1.516 57.868 56.400 -0.080 0.000 0.800 212 E CB -0.274 29.323 29.700 -0.171 0.000 0.746 212 E HN 0.715 nan 8.360 nan 0.000 0.452 213 Q N -0.164 119.610 119.800 -0.044 0.000 2.084 213 Q HA -0.157 4.216 4.340 0.055 0.000 0.202 213 Q C 2.005 177.976 176.000 -0.047 0.000 0.978 213 Q CA 2.175 57.941 55.803 -0.063 0.000 0.844 213 Q CB -0.071 28.630 28.738 -0.062 0.000 0.898 213 Q HN 0.272 nan 8.270 nan 0.000 0.426 214 T N 0.437 114.986 114.554 -0.009 0.000 2.684 214 T HA -0.162 4.221 4.350 0.055 0.000 0.267 214 T C 1.326 175.913 174.700 -0.188 0.000 1.036 214 T CA 1.604 63.654 62.100 -0.084 0.000 1.148 214 T CB -0.403 68.450 68.868 -0.025 0.000 0.863 214 T HN 0.260 nan 8.240 nan 0.000 0.436 215 F N 0.971 120.863 119.950 -0.097 0.000 2.146 215 F HA 0.079 4.642 4.527 0.060 0.000 0.298 215 F C 2.163 177.970 175.800 0.012 0.000 1.096 215 F CA 0.729 58.713 58.000 -0.027 0.000 1.275 215 F CB -0.621 38.473 39.000 0.156 0.000 1.008 215 F HN 0.076 nan 8.300 nan 0.000 0.480 216 L N -0.480 120.814 121.223 0.118 0.000 2.046 216 L HA -0.235 4.138 4.340 0.055 0.000 0.208 216 L C 2.000 178.845 176.870 -0.042 0.000 1.077 216 L CA 1.258 56.075 54.840 -0.038 0.000 0.747 216 L CB -0.667 41.270 42.059 -0.205 0.000 0.896 216 L HN 0.058 nan 8.230 nan 0.000 0.432 217 D N -0.622 119.711 120.400 -0.111 0.000 2.178 217 D HA -0.106 4.567 4.640 0.055 0.000 0.202 217 D C 2.057 178.246 176.300 -0.185 0.000 0.974 217 D CA 1.156 55.074 54.000 -0.136 0.000 0.841 217 D CB 0.088 40.794 40.800 -0.156 0.000 0.953 217 D HN 0.149 nan 8.370 nan 0.000 0.478 218 S N -0.556 114.914 115.700 -0.383 0.000 2.540 218 S HA 0.024 4.527 4.470 0.055 0.000 0.218 218 S C 1.344 175.821 174.600 -0.204 0.000 0.977 218 S CA -0.663 57.204 58.200 -0.555 0.000 0.918 218 S CB 0.114 62.309 63.200 -1.675 0.000 0.806 218 S HN 0.398 nan 8.310 nan 0.000 0.496 219 W N 2.934 124.109 121.300 -0.209 0.000 2.305 219 W HA -0.281 4.408 4.660 0.049 0.000 0.308 219 W C 2.226 178.864 176.519 0.199 0.000 1.226 219 W CA 1.589 58.958 57.345 0.040 0.000 1.253 219 W CB -0.216 29.268 29.460 0.040 0.000 1.146 219 W HN 0.497 nan 8.180 nan 0.000 0.507 220 S N -0.560 115.280 115.700 0.233 0.000 2.447 220 S HA 0.068 4.571 4.470 0.055 0.000 0.233 220 S C 1.541 176.245 174.600 0.174 0.000 1.006 220 S CA 1.467 59.788 58.200 0.202 0.000 0.957 220 S CB -0.172 63.115 63.200 0.146 0.000 0.773 220 S HN 0.528 nan 8.310 nan 0.000 0.507 221 G N -0.021 108.887 108.800 0.180 0.000 2.260 221 G HA2 -0.022 3.971 3.960 0.055 0.000 0.179 221 G HA3 -0.022 3.971 3.960 0.055 0.000 0.179 221 G C 0.027 175.043 174.900 0.193 0.000 1.002 221 G CA 0.069 45.289 45.100 0.199 0.000 0.677 221 G HN 1.648 nan 8.290 nan 0.000 0.486 222 S N -0.611 115.165 115.700 0.126 0.000 2.565 222 S HA 0.752 5.255 4.470 0.055 0.000 0.269 222 S C -0.939 173.664 174.600 0.005 0.000 1.153 222 S CA 0.068 58.321 58.200 0.089 0.000 0.835 222 S CB 1.926 65.169 63.200 0.071 0.000 1.122 222 S HN 1.453 nan 8.310 nan 0.000 0.462 223 N N -0.172 118.518 118.700 -0.016 0.000 2.761 223 N HA 0.736 5.509 4.740 0.055 0.000 0.283 223 N C 1.014 176.513 175.510 -0.018 0.000 1.377 223 N CA -0.630 52.386 53.050 -0.057 0.000 0.791 223 N CB 0.437 38.842 38.487 -0.137 0.000 1.540 223 N HN 0.849 nan 8.380 nan 0.000 0.539 224 A N -0.383 122.423 122.820 -0.023 0.000 2.042 224 A HA -0.157 4.196 4.320 0.055 0.000 0.222 224 A C 1.629 179.218 177.584 0.009 0.000 1.167 224 A CA 2.240 54.274 52.037 -0.006 0.000 0.649 224 A CB -1.183 17.811 19.000 -0.011 0.000 0.809 224 A HN 0.455 nan 8.150 nan 0.000 0.457 225 V N -2.045 117.877 119.914 0.014 0.000 2.446 225 V HA 0.387 4.540 4.120 0.055 0.000 0.244 225 V C 1.446 177.566 176.094 0.045 0.000 1.039 225 V CA 1.259 63.579 62.300 0.034 0.000 1.045 225 V CB -0.834 31.017 31.823 0.046 0.000 0.681 225 V HN 0.927 nan 8.190 nan 0.000 0.459 226 G N -0.826 108.002 108.800 0.047 0.000 2.335 226 G HA2 0.240 4.233 3.960 0.055 0.000 0.291 226 G HA3 0.240 4.233 3.960 0.055 0.000 0.291 226 G C -1.400 173.541 174.900 0.068 0.000 1.261 226 G CA -0.412 44.721 45.100 0.056 0.000 0.871 226 G HN 0.098 nan 8.290 nan 0.000 0.491 227 E N -0.351 119.887 120.200 0.064 0.000 2.324 227 E HA 0.149 4.532 4.350 0.055 0.000 0.271 227 E C -0.695 175.960 176.600 0.092 0.000 1.028 227 E CA -0.700 55.742 56.400 0.069 0.000 0.890 227 E CB 0.515 30.235 29.700 0.035 0.000 1.004 227 E HN 0.405 nan 8.360 nan 0.000 0.431 228 W N 6.210 127.450 121.300 -0.100 0.000 1.395 228 W HA 0.127 4.818 4.660 0.051 0.000 0.451 228 W C 0.705 177.102 176.519 -0.205 0.000 0.619 228 W CA -0.404 56.857 57.345 -0.139 0.000 2.212 228 W CB -0.633 28.777 29.460 -0.082 0.000 1.537 228 W HN 0.648 nan 8.180 nan 0.000 0.275 229 T N 1.028 115.376 114.554 -0.343 0.000 2.649 229 T HA -0.303 4.080 4.350 0.055 0.000 0.268 229 T C 1.147 175.461 174.700 -0.644 0.000 1.036 229 T CA 1.686 63.453 62.100 -0.553 0.000 1.157 229 T CB -0.420 67.917 68.868 -0.885 0.000 0.861 229 T HN 0.184 nan 8.240 nan 0.000 0.445 230 F N 1.081 120.743 119.950 -0.481 0.000 2.732 230 F HA 0.431 4.990 4.527 0.054 0.000 0.303 230 F C 2.180 177.561 175.800 -0.697 0.000 1.110 230 F CA -1.073 56.621 58.000 -0.510 0.000 1.355 230 F CB -1.076 37.608 39.000 -0.527 0.000 1.081 230 F HN 0.156 nan 8.300 nan 0.000 0.565 231 G N 1.008 109.237 108.800 -0.951 0.000 2.475 231 G HA2 -0.227 3.766 3.960 0.055 0.000 0.220 231 G HA3 -0.227 3.766 3.960 0.055 0.000 0.220 231 G C 1.734 176.329 174.900 -0.508 0.000 1.125 231 G CA 0.799 45.038 45.100 -1.435 0.000 0.755 231 G HN 0.226 nan 8.290 nan 0.000 0.565 232 I N 0.567 120.957 120.570 -0.301 0.000 2.315 232 I HA -0.024 4.179 4.170 0.055 0.000 0.248 232 I C 2.789 178.822 176.117 -0.140 0.000 1.117 232 I CA 0.739 61.878 61.300 -0.268 0.000 1.404 232 I CB -0.955 36.720 38.000 -0.541 0.000 1.071 232 I HN 0.187 nan 8.210 nan 0.000 0.419 233 L N -0.104 121.058 121.223 -0.102 0.000 2.044 233 L HA -0.160 4.213 4.340 0.055 0.000 0.205 233 L C 2.571 179.413 176.870 -0.047 0.000 1.075 233 L CA 1.132 55.983 54.840 0.017 0.000 0.747 233 L CB -0.506 41.596 42.059 0.072 0.000 0.903 233 L HN 0.166 nan 8.230 nan 0.000 0.435 234 L N -0.662 120.528 121.223 -0.054 0.000 2.109 234 L HA -0.041 4.332 4.340 0.055 0.000 0.207 234 L C 2.660 179.736 176.870 0.343 0.000 1.086 234 L CA 1.137 56.033 54.840 0.092 0.000 0.760 234 L CB -1.067 40.993 42.059 0.001 0.000 0.910 234 L HN 0.292 nan 8.230 nan 0.000 0.437 235 G N -0.671 108.350 108.800 0.367 0.000 2.408 235 G HA2 -0.195 3.798 3.960 0.055 0.000 0.217 235 G HA3 -0.195 3.798 3.960 0.055 0.000 0.217 235 G C 1.725 176.962 174.900 0.562 0.000 1.150 235 G CA 0.829 46.407 45.100 0.797 0.000 0.776 235 G HN 0.326 nan 8.290 nan 0.000 0.542 236 S N -0.766 115.167 115.700 0.388 0.000 2.383 236 S HA -0.065 4.438 4.470 0.055 0.000 0.227 236 S C 1.854 176.397 174.600 -0.095 0.000 1.026 236 S CA 0.556 58.964 58.200 0.347 0.000 0.981 236 S CB -0.436 62.971 63.200 0.346 0.000 0.818 236 S HN 0.550 nan 8.310 nan 0.000 0.472 237 Y N 1.838 121.684 120.300 -0.757 0.000 2.163 237 Y HA -0.205 4.376 4.550 0.051 0.000 0.288 237 Y C 2.606 178.485 175.900 -0.035 0.000 1.136 237 Y CA 0.722 58.302 58.100 -0.868 0.000 1.147 237 Y CB -0.286 37.567 38.460 -1.012 0.000 0.987 237 Y HN 0.325 nan 8.280 nan 0.000 0.509 238 A N 0.551 123.638 122.820 0.445 0.000 1.877 238 A HA -0.201 4.152 4.320 0.055 0.000 0.216 238 A C 2.109 179.891 177.584 0.329 0.000 1.186 238 A CA 1.817 54.168 52.037 0.524 0.000 0.620 238 A CB -1.034 18.317 19.000 0.584 0.000 0.822 238 A HN 0.569 nan 8.150 nan 0.000 0.443 239 I N -0.567 120.055 120.570 0.086 0.000 2.142 239 I HA -0.227 3.976 4.170 0.055 0.000 0.240 239 I C 2.405 178.578 176.117 0.093 0.000 1.078 239 I CA 1.281 62.460 61.300 -0.201 0.000 1.343 239 I CB -0.421 37.431 38.000 -0.245 0.000 1.046 239 I HN 0.159 nan 8.210 nan 0.000 0.405 240 V N 1.095 121.150 119.914 0.235 0.000 2.255 240 V HA -0.339 3.814 4.120 0.055 0.000 0.247 240 V C 2.730 178.845 176.094 0.036 0.000 1.051 240 V CA 2.164 64.564 62.300 0.168 0.000 1.018 240 V CB -1.091 30.908 31.823 0.295 0.000 0.641 240 V HN 0.520 nan 8.190 nan 0.000 0.445 241 A N -0.624 122.373 122.820 0.294 0.000 1.883 241 A HA -0.242 4.111 4.320 0.055 0.000 0.217 241 A C 2.201 179.905 177.584 0.200 0.000 1.186 241 A CA 2.173 54.429 52.037 0.365 0.000 0.624 241 A CB -0.504 18.755 19.000 0.432 0.000 0.822 241 A HN 0.421 nan 8.150 nan 0.000 0.444 242 M N -0.913 118.817 119.600 0.216 0.000 2.279 242 M HA -0.131 4.382 4.480 0.055 0.000 0.264 242 M C 2.187 178.573 176.300 0.142 0.000 1.062 242 M CA 1.756 57.222 55.300 0.275 0.000 1.099 242 M CB -1.057 31.780 32.600 0.397 0.000 1.394 242 M HN 0.646 nan 8.290 nan 0.000 0.426 243 Q N 0.026 119.778 119.800 -0.080 0.000 2.083 243 Q HA -0.139 4.234 4.340 0.055 0.000 0.198 243 Q C 1.928 177.749 176.000 -0.298 0.000 0.969 243 Q CA 1.759 57.378 55.803 -0.306 0.000 0.838 243 Q CB -0.360 27.978 28.738 -0.666 0.000 0.900 243 Q HN 0.490 nan 8.270 nan 0.000 0.436 244 H N -0.710 118.182 119.070 -0.296 0.000 2.387 244 H HA -0.044 4.547 4.556 0.060 0.000 0.299 244 H C 1.870 176.899 175.328 -0.498 0.000 1.090 244 H CA 1.935 57.618 56.048 -0.609 0.000 1.332 244 H CB -0.361 28.573 29.762 -1.380 0.000 1.386 244 H HN 0.320 nan 8.280 nan 0.000 0.516 245 T N 0.037 114.479 114.554 -0.187 0.000 2.770 245 T HA -0.085 4.298 4.350 0.055 0.000 0.258 245 T C 1.630 176.095 174.700 -0.393 0.000 1.039 245 T CA 1.149 63.091 62.100 -0.263 0.000 1.143 245 T CB -0.239 68.353 68.868 -0.460 0.000 0.866 245 T HN 0.381 nan 8.240 nan 0.000 0.428 246 Y N 0.520 120.812 120.300 -0.014 0.000 2.481 246 Y HA 0.350 4.927 4.550 0.044 0.000 0.258 246 Y C 0.984 176.857 175.900 -0.044 0.000 1.103 246 Y CA -0.497 57.598 58.100 -0.008 0.000 1.287 246 Y CB 0.055 38.522 38.460 0.011 0.000 1.108 246 Y HN -0.003 nan 8.280 nan 0.000 0.529 247 K N 1.714 122.124 120.400 0.016 0.000 3.071 247 K HA -0.238 4.115 4.320 0.055 0.000 0.262 247 K C -0.124 176.454 176.600 -0.038 0.000 0.977 247 K CA 0.790 57.037 56.287 -0.066 0.000 0.721 247 K CB -1.379 31.095 32.500 -0.044 0.000 1.293 247 K HN 0.553 nan 8.250 nan 0.000 0.475 248 N N -0.546 118.145 118.700 -0.016 0.000 2.170 248 N HA 0.094 4.867 4.740 0.055 0.000 0.222 248 N C 0.801 176.300 175.510 -0.018 0.000 1.218 248 N CA -0.099 52.951 53.050 0.000 0.000 0.889 248 N CB 0.240 38.751 38.487 0.040 0.000 1.083 248 N HN 0.289 nan 8.380 nan 0.000 0.520 249 I N -0.504 120.001 120.570 -0.108 0.000 2.556 249 I HA 0.116 4.319 4.170 0.055 0.000 0.251 249 I C -0.107 175.997 176.117 -0.022 0.000 1.105 249 I CA 0.472 61.726 61.300 -0.077 0.000 1.436 249 I CB 0.018 37.927 38.000 -0.151 0.000 1.139 249 I HN 0.029 nan 8.210 nan 0.000 0.438 250 Y N -2.581 117.703 120.300 -0.027 0.000 2.597 250 Y HA 0.513 5.072 4.550 0.015 0.000 0.340 250 Y C -0.105 175.788 175.900 -0.011 0.000 1.097 250 Y CA -1.260 56.821 58.100 -0.031 0.000 1.037 250 Y CB 0.706 39.126 38.460 -0.068 0.000 1.305 250 Y HN -0.285 nan 8.280 nan 0.000 0.463 251 L N 1.072 122.451 121.223 0.260 0.000 2.162 251 L HA 0.203 4.576 4.340 0.055 0.000 0.205 251 L C -0.169 176.843 176.870 0.236 0.000 1.086 251 L CA 1.506 56.450 54.840 0.172 0.000 0.778 251 L CB -0.401 41.718 42.059 0.101 0.000 0.928 251 L HN 0.899 nan 8.230 nan 0.000 0.446 252 E N -4.141 116.205 120.200 0.244 0.000 2.375 252 E HA 0.331 4.713 4.350 0.055 0.000 0.280 252 E C -2.413 173.997 176.600 -0.316 0.000 0.972 252 E CA -1.864 54.583 56.400 0.078 0.000 0.782 252 E CB 0.274 29.985 29.700 0.019 0.000 1.229 252 E HN -0.329 nan 8.360 nan 0.000 0.439 253 P HA -0.216 nan 4.420 nan 0.000 0.219 253 P C 1.217 178.327 177.300 -0.316 0.000 1.151 253 P CA 2.388 65.072 63.100 -0.694 0.000 0.850 253 P CB 0.108 31.618 31.700 -0.316 0.000 0.784 254 G N -0.577 108.108 108.800 -0.191 0.000 2.470 254 G HA2 -0.256 3.737 3.960 0.055 0.000 0.220 254 G HA3 -0.256 3.737 3.960 0.055 0.000 0.220 254 G C 1.379 176.229 174.900 -0.084 0.000 1.121 254 G CA 0.358 45.402 45.100 -0.093 0.000 0.766 254 G HN 0.359 nan 8.290 nan 0.000 0.553 255 Q N -0.572 119.155 119.800 -0.122 0.000 2.378 255 Q HA 0.082 4.455 4.340 0.055 0.000 0.205 255 Q C 2.226 178.146 176.000 -0.132 0.000 0.954 255 Q CA 0.629 56.394 55.803 -0.064 0.000 0.901 255 Q CB 0.271 29.011 28.738 0.003 0.000 0.981 255 Q HN 0.478 nan 8.270 nan 0.000 0.483 256 V N -1.051 118.676 119.914 -0.311 0.000 2.911 256 V HA 0.101 4.254 4.120 0.055 0.000 0.237 256 V C 0.199 176.001 176.094 -0.487 0.000 1.156 256 V CA 0.516 62.438 62.300 -0.630 0.000 1.180 256 V CB 0.296 31.449 31.823 -1.117 0.000 0.932 256 V HN 0.059 nan 8.190 nan 0.000 0.483 257 F N 0.603 120.433 119.950 -0.201 0.000 2.425 257 F HA 0.551 5.106 4.527 0.047 0.000 0.331 257 F C 0.595 176.310 175.800 -0.140 0.000 1.085 257 F CA -0.680 57.181 58.000 -0.232 0.000 1.028 257 F CB 0.772 39.569 39.000 -0.337 0.000 1.177 257 F HN -0.018 nan 8.300 nan 0.000 0.487 258 Q N 1.777 121.634 119.800 0.095 0.000 2.318 258 Q HA 0.172 4.545 4.340 0.055 0.000 0.222 258 Q C -0.592 175.467 176.000 0.099 0.000 1.003 258 Q CA -0.860 55.012 55.803 0.115 0.000 0.936 258 Q CB 0.827 29.657 28.738 0.152 0.000 1.204 258 Q HN 0.579 nan 8.270 nan 0.000 0.524 259 D N 1.283 121.658 120.400 -0.042 0.000 2.339 259 D HA 0.068 4.741 4.640 0.055 0.000 0.245 259 D C -1.940 174.050 176.300 -0.517 0.000 1.115 259 D CA -1.445 52.424 54.000 -0.218 0.000 0.917 259 D CB 0.845 41.548 40.800 -0.162 0.000 1.192 259 D HN 0.309 nan 8.370 nan 0.000 0.428 260 P HA 0.083 nan 4.420 nan 0.000 0.261 260 P C 0.577 177.543 177.300 -0.556 0.000 1.352 260 P CA -0.124 62.593 63.100 -0.638 0.000 0.891 260 P CB -0.131 31.204 31.700 -0.609 0.000 1.383 261 W N 1.558 122.818 121.300 -0.065 0.000 2.378 261 W HA -0.005 4.685 4.660 0.049 0.000 0.313 261 W C 2.623 179.015 176.519 -0.211 0.000 1.197 261 W CA 0.717 58.004 57.345 -0.097 0.000 1.304 261 W CB -1.675 27.756 29.460 -0.048 0.000 1.148 261 W HN -0.078 nan 8.180 nan 0.000 0.494 262 A N 1.473 124.287 122.820 -0.010 0.000 1.929 262 A HA -0.309 4.044 4.320 0.055 0.000 0.221 262 A C 2.090 179.587 177.584 -0.144 0.000 1.211 262 A CA 3.229 55.203 52.037 -0.105 0.000 0.657 262 A CB -1.469 17.505 19.000 -0.043 0.000 0.827 262 A HN 0.350 nan 8.150 nan 0.000 0.462 263 A N -0.576 122.176 122.820 -0.115 0.000 2.209 263 A HA 0.032 4.385 4.320 0.055 0.000 0.212 263 A C 1.789 179.318 177.584 -0.092 0.000 1.158 263 A CA 1.548 53.525 52.037 -0.101 0.000 0.742 263 A CB -0.343 18.597 19.000 -0.099 0.000 0.790 263 A HN 0.790 nan 8.150 nan 0.000 0.472 264 K N -1.780 118.566 120.400 -0.092 0.000 2.438 264 K HA 0.313 4.666 4.320 0.055 0.000 0.206 264 K C 1.075 177.612 176.600 -0.106 0.000 1.081 264 K CA 0.521 56.760 56.287 -0.080 0.000 1.053 264 K CB 0.025 32.496 32.500 -0.049 0.000 0.908 264 K HN 0.004 nan 8.250 nan 0.000 0.556 265 V N 2.212 122.037 119.914 -0.149 0.000 2.307 265 V HA -0.183 3.970 4.120 0.055 0.000 0.245 265 V C 1.792 177.847 176.094 -0.065 0.000 1.045 265 V CA 1.917 64.110 62.300 -0.178 0.000 1.024 265 V CB -0.023 31.451 31.823 -0.582 0.000 0.651 265 V HN 0.378 nan 8.190 nan 0.000 0.449 266 E N 0.071 120.251 120.200 -0.034 0.000 2.110 266 E HA -0.159 4.224 4.350 0.055 0.000 0.193 266 E C -0.314 176.327 176.600 0.069 0.000 0.988 266 E CA 1.634 58.096 56.400 0.103 0.000 0.804 266 E CB -1.001 28.779 29.700 0.133 0.000 0.745 266 E HN 0.589 nan 8.360 nan 0.000 0.458 267 P HA -0.087 nan 4.420 nan 0.000 0.230 267 P C 1.000 178.201 177.300 -0.165 0.000 1.158 267 P CA 0.899 63.964 63.100 -0.059 0.000 0.769 267 P CB 0.077 31.736 31.700 -0.068 0.000 0.807 268 L N -2.951 118.072 121.223 -0.334 0.000 2.375 268 L HA 0.075 4.447 4.340 0.055 0.000 0.215 268 L C 0.263 176.592 176.870 -0.901 0.000 1.108 268 L CA 0.519 54.938 54.840 -0.702 0.000 0.830 268 L CB -0.162 41.232 42.059 -1.108 0.000 0.959 268 L HN -0.107 nan 8.230 nan 0.000 0.457 269 F N 1.078 120.920 119.950 -0.181 0.000 2.443 269 F HA 0.406 4.964 4.527 0.051 0.000 0.369 269 F C -2.179 173.636 175.800 0.025 0.000 1.090 269 F CA -2.757 55.020 58.000 -0.371 0.000 1.129 269 F CB 0.440 39.127 39.000 -0.522 0.000 1.367 269 F HN -0.194 nan 8.300 nan 0.000 0.465 270 P HA 0.701 nan 4.420 nan 0.000 0.281 270 P C -0.174 177.101 177.300 -0.042 0.000 1.281 270 P CA -0.187 62.937 63.100 0.039 0.000 0.811 270 P CB 2.816 34.624 31.700 0.180 0.000 1.154 271 G N 0.344 109.085 108.800 -0.099 0.000 2.726 271 G HA2 0.190 4.183 3.960 0.055 0.000 0.198 271 G HA3 0.190 4.183 3.960 0.055 0.000 0.198 271 G C -0.099 174.749 174.900 -0.086 0.000 1.195 271 G CA -0.387 44.651 45.100 -0.103 0.000 0.951 271 G HN 0.260 nan 8.290 nan 0.000 0.532 272 K N 0.458 120.801 120.400 -0.095 0.000 2.458 272 K HA 0.245 4.598 4.320 0.055 0.000 0.194 272 K C 0.441 176.994 176.600 -0.077 0.000 1.024 272 K CA 0.390 56.634 56.287 -0.072 0.000 1.108 272 K CB 0.546 33.008 32.500 -0.063 0.000 0.846 272 K HN 0.411 nan 8.250 nan 0.000 0.518 273 Q N 0.249 119.985 119.800 -0.107 0.000 2.375 273 Q HA 0.216 4.589 4.340 0.055 0.000 0.271 273 Q C -0.569 175.381 176.000 -0.084 0.000 1.074 273 Q CA -0.527 55.219 55.803 -0.095 0.000 0.808 273 Q CB 2.350 31.017 28.738 -0.118 0.000 1.327 273 Q HN 0.076 nan 8.270 nan 0.000 0.441 274 S N 1.108 116.781 115.700 -0.046 0.000 2.632 274 S HA 0.308 4.811 4.470 0.055 0.000 0.267 274 S C 1.059 175.652 174.600 -0.012 0.000 1.276 274 S CA -0.658 57.529 58.200 -0.023 0.000 0.998 274 S CB 0.568 63.761 63.200 -0.011 0.000 0.953 274 S HN 0.718 nan 8.310 nan 0.000 0.547 275 L N 0.647 121.875 121.223 0.008 0.000 2.079 275 L HA -0.116 4.257 4.340 0.055 0.000 0.210 275 L C 2.796 179.678 176.870 0.021 0.000 1.081 275 L CA 1.515 56.365 54.840 0.018 0.000 0.752 275 L CB -1.086 40.965 42.059 -0.014 0.000 0.896 275 L HN 0.832 nan 8.230 nan 0.000 0.433 276 T N -1.130 113.429 114.554 0.007 0.000 2.821 276 T HA -0.165 4.218 4.350 0.055 0.000 0.267 276 T C 1.425 176.186 174.700 0.102 0.000 1.046 276 T CA 1.241 63.376 62.100 0.057 0.000 1.139 276 T CB -0.188 68.700 68.868 0.034 0.000 0.871 276 T HN 0.340 nan 8.240 nan 0.000 0.454 277 D N 1.258 121.686 120.400 0.047 0.000 2.087 277 D HA -0.073 4.600 4.640 0.055 0.000 0.192 277 D C 2.155 178.476 176.300 0.034 0.000 0.993 277 D CA 1.194 55.211 54.000 0.028 0.000 0.828 277 D CB -0.337 40.459 40.800 -0.008 0.000 0.968 277 D HN 0.362 nan 8.370 nan 0.000 0.448 278 M N -0.331 119.285 119.600 0.027 0.000 2.106 278 M HA -0.197 4.316 4.480 0.055 0.000 0.259 278 M C 2.234 178.576 176.300 0.070 0.000 1.068 278 M CA 1.266 56.580 55.300 0.023 0.000 1.100 278 M CB -0.348 32.261 32.600 0.015 0.000 1.351 278 M HN -0.011 nan 8.290 nan 0.000 0.404 279 F N 0.901 120.845 119.950 -0.011 0.000 2.113 279 F HA -0.184 4.375 4.527 0.054 0.000 0.297 279 F C 1.923 177.745 175.800 0.036 0.000 1.103 279 F CA 1.323 59.337 58.000 0.023 0.000 1.248 279 F CB -0.126 38.908 39.000 0.056 0.000 0.999 279 F HN -0.054 nan 8.300 nan 0.000 0.475 280 L N 1.015 122.268 121.223 0.049 0.000 2.056 280 L HA -0.194 4.179 4.340 0.055 0.000 0.207 280 L C 1.781 178.596 176.870 -0.092 0.000 1.078 280 L CA 1.866 56.682 54.840 -0.040 0.000 0.749 280 L CB -1.735 40.368 42.059 0.074 0.000 0.901 280 L HN 0.427 nan 8.230 nan 0.000 0.433 281 N N -0.692 117.975 118.700 -0.055 0.000 2.313 281 N HA -0.113 4.660 4.740 0.055 0.000 0.207 281 N C -0.508 174.963 175.510 -0.065 0.000 1.141 281 N CA 0.044 53.063 53.050 -0.051 0.000 0.830 281 N CB -0.293 38.178 38.487 -0.027 0.000 1.008 281 N HN 0.079 nan 8.380 nan 0.000 0.481 282 D N -0.023 120.304 120.400 -0.121 0.000 2.720 282 D HA -0.149 4.524 4.640 0.055 0.000 0.229 282 D C 0.371 176.641 176.300 -0.050 0.000 1.198 282 D CA 1.090 55.013 54.000 -0.128 0.000 0.639 282 D CB -1.270 39.453 40.800 -0.128 0.000 1.003 282 D HN 0.317 nan 8.370 nan 0.000 0.411 283 T N -1.026 113.508 114.554 -0.033 0.000 2.833 283 T HA -0.058 4.325 4.350 0.055 0.000 0.269 283 T C 1.133 175.860 174.700 0.045 0.000 1.054 283 T CA 0.761 62.872 62.100 0.018 0.000 1.135 283 T CB 0.221 69.077 68.868 -0.021 0.000 0.869 283 T HN 0.297 nan 8.240 nan 0.000 0.466 284 L N 1.282 122.429 121.223 -0.125 0.000 2.341 284 L HA 0.455 4.828 4.340 0.055 0.000 0.267 284 L C -2.293 174.248 176.870 -0.548 0.000 1.009 284 L CA -2.747 51.836 54.840 -0.428 0.000 0.819 284 L CB 1.831 43.643 42.059 -0.411 0.000 1.323 284 L HN -0.136 nan 8.230 nan 0.000 0.425 285 P HA 0.047 nan 4.420 nan 0.000 0.270 285 P C -0.542 176.491 177.300 -0.445 0.000 1.223 285 P CA -0.291 62.460 63.100 -0.582 0.000 0.785 285 P CB 0.768 32.080 31.700 -0.646 0.000 0.923 286 S N 1.128 116.665 115.700 -0.272 0.000 2.593 286 S HA 0.041 4.544 4.470 0.055 0.000 0.269 286 S C 1.396 175.878 174.600 -0.197 0.000 1.334 286 S CA -0.590 57.498 58.200 -0.186 0.000 1.015 286 S CB 0.051 63.181 63.200 -0.117 0.000 0.912 286 S HN 0.398 nan 8.310 nan 0.000 0.541 287 I N 1.712 122.198 120.570 -0.140 0.000 2.248 287 I HA -0.226 3.977 4.170 0.055 0.000 0.248 287 I C 1.988 178.057 176.117 -0.079 0.000 1.107 287 I CA 1.840 63.073 61.300 -0.113 0.000 1.373 287 I CB -0.780 37.187 38.000 -0.055 0.000 1.055 287 I HN 0.875 nan 8.210 nan 0.000 0.418 288 D N 0.358 120.721 120.400 -0.062 0.000 2.265 288 D HA -0.252 4.421 4.640 0.055 0.000 0.208 288 D C 1.274 177.536 176.300 -0.063 0.000 0.977 288 D CA 1.135 55.111 54.000 -0.041 0.000 0.871 288 D CB -0.551 40.232 40.800 -0.028 0.000 0.925 288 D HN 0.427 nan 8.370 nan 0.000 0.485 289 K N 0.651 120.989 120.400 -0.105 0.000 2.570 289 K HA 0.161 4.514 4.320 0.055 0.000 0.210 289 K C 1.544 178.047 176.600 -0.162 0.000 1.048 289 K CA -0.219 56.001 56.287 -0.112 0.000 1.167 289 K CB 1.163 33.599 32.500 -0.106 0.000 0.892 289 K HN -0.072 nan 8.250 nan 0.000 0.480 290 V N 1.520 121.326 119.914 -0.180 0.000 2.392 290 V HA -0.305 3.848 4.120 0.055 0.000 0.249 290 V C 1.707 177.601 176.094 -0.332 0.000 1.059 290 V CA 1.936 64.094 62.300 -0.236 0.000 1.051 290 V CB -0.123 31.601 31.823 -0.164 0.000 0.658 290 V HN 0.345 nan 8.190 nan 0.000 0.455 291 K N -0.238 119.958 120.400 -0.340 0.000 2.362 291 K HA -0.034 4.319 4.320 0.055 0.000 0.200 291 K C 2.023 178.538 176.600 -0.141 0.000 1.046 291 K CA 1.364 57.437 56.287 -0.355 0.000 0.952 291 K CB -0.107 32.267 32.500 -0.208 0.000 0.753 291 K HN 0.490 nan 8.250 nan 0.000 0.466 292 S N -0.320 115.337 115.700 -0.072 0.000 2.524 292 S HA -0.008 4.495 4.470 0.055 0.000 0.216 292 S C 1.121 175.784 174.600 0.105 0.000 0.987 292 S CA 0.023 58.243 58.200 0.034 0.000 0.909 292 S CB -0.030 63.206 63.200 0.061 0.000 0.781 292 S HN 0.324 nan 8.310 nan 0.000 0.521 293 Y N 1.347 121.531 120.300 -0.193 0.000 2.239 293 Y HA 0.364 4.950 4.550 0.061 0.000 0.293 293 Y C 0.009 175.801 175.900 -0.181 0.000 1.126 293 Y CA -0.123 57.787 58.100 -0.317 0.000 1.128 293 Y CB -0.034 38.002 38.460 -0.707 0.000 1.066 293 Y HN 0.058 nan 8.280 nan 0.000 0.516 294 F N 2.106 122.038 119.950 -0.030 0.000 2.375 294 F HA 0.267 4.825 4.527 0.052 0.000 0.333 294 F C 0.456 176.279 175.800 0.037 0.000 1.104 294 F CA -1.137 56.839 58.000 -0.041 0.000 1.149 294 F CB 0.318 39.406 39.000 0.147 0.000 1.190 294 F HN -0.037 nan 8.300 nan 0.000 0.533 295 Q N 3.590 123.561 119.800 0.285 0.000 2.361 295 Q HA 0.033 4.406 4.340 0.055 0.000 0.276 295 Q C -1.540 174.642 176.000 0.303 0.000 1.022 295 Q CA -1.135 54.800 55.803 0.221 0.000 0.898 295 Q CB 0.443 29.280 28.738 0.166 0.000 1.246 295 Q HN 0.328 nan 8.270 nan 0.000 0.410 296 P HA -0.192 nan 4.420 nan 0.000 0.215 296 P C 1.167 178.627 177.300 0.267 0.000 1.157 296 P CA 1.847 65.092 63.100 0.242 0.000 0.874 296 P CB 0.119 31.917 31.700 0.162 0.000 0.790 297 G N -0.781 108.153 108.800 0.223 0.000 2.514 297 G HA2 -0.316 3.677 3.960 0.055 0.000 0.217 297 G HA3 -0.316 3.677 3.960 0.055 0.000 0.217 297 G C 1.437 176.488 174.900 0.253 0.000 1.198 297 G CA 0.746 45.967 45.100 0.203 0.000 0.780 297 G HN 0.207 nan 8.290 nan 0.000 0.565 298 F N 0.290 120.337 119.950 0.162 0.000 2.095 298 F HA -0.098 4.467 4.527 0.064 0.000 0.298 298 F C 2.357 178.332 175.800 0.291 0.000 1.104 298 F CA 1.455 59.558 58.000 0.171 0.000 1.232 298 F CB -0.574 38.485 39.000 0.098 0.000 0.987 298 F HN 0.192 nan 8.300 nan 0.000 0.475 299 Y N 1.054 121.430 120.300 0.128 0.000 2.207 299 Y HA -0.248 4.333 4.550 0.051 0.000 0.287 299 Y C 2.819 178.895 175.900 0.294 0.000 1.156 299 Y CA 1.898 60.101 58.100 0.172 0.000 1.182 299 Y CB -0.790 37.788 38.460 0.197 0.000 0.979 299 Y HN 0.264 nan 8.280 nan 0.000 0.521 300 S N -1.594 114.201 115.700 0.157 0.000 2.421 300 S HA -0.107 4.396 4.470 0.055 0.000 0.224 300 S C 1.834 176.420 174.600 -0.024 0.000 1.035 300 S CA 0.952 59.185 58.200 0.054 0.000 0.953 300 S CB -0.532 62.729 63.200 0.102 0.000 0.810 300 S HN 0.505 nan 8.310 nan 0.000 0.497 301 D N 0.687 121.077 120.400 -0.016 0.000 2.144 301 D HA -0.106 4.567 4.640 0.055 0.000 0.199 301 D C 1.588 177.789 176.300 -0.166 0.000 0.984 301 D CA 1.009 54.973 54.000 -0.060 0.000 0.834 301 D CB -0.403 40.403 40.800 0.011 0.000 0.955 301 D HN 0.356 nan 8.370 nan 0.000 0.465 302 F N 1.769 121.454 119.950 -0.443 0.000 2.025 302 F HA -0.120 4.437 4.527 0.050 0.000 0.297 302 F C -0.976 174.459 175.800 -0.609 0.000 1.132 302 F CA 1.731 59.341 58.000 -0.650 0.000 1.191 302 F CB -1.359 36.953 39.000 -1.146 0.000 0.963 302 F HN 0.100 nan 8.300 nan 0.000 0.481 303 P HA -0.074 nan 4.420 nan 0.000 0.229 303 P C 1.047 178.100 177.300 -0.412 0.000 1.160 303 P CA 1.906 64.630 63.100 -0.626 0.000 0.777 303 P CB -0.223 31.261 31.700 -0.360 0.000 0.814 304 S N -2.390 113.127 115.700 -0.306 0.000 2.539 304 S HA 0.151 4.654 4.470 0.055 0.000 0.221 304 S C 0.610 175.090 174.600 -0.201 0.000 0.987 304 S CA -0.382 57.692 58.200 -0.210 0.000 0.929 304 S CB -0.631 62.492 63.200 -0.129 0.000 0.832 304 S HN -0.003 nan 8.310 nan 0.000 0.492 305 N N 1.940 120.487 118.700 -0.256 0.000 2.577 305 N HA 0.397 5.170 4.740 0.055 0.000 0.275 305 N C -2.310 173.043 175.510 -0.262 0.000 1.091 305 N CA -2.138 50.789 53.050 -0.204 0.000 0.843 305 N CB 1.938 40.344 38.487 -0.134 0.000 1.295 305 N HN -0.133 nan 8.380 nan 0.000 0.530 306 P HA -0.072 nan 4.420 nan 0.000 0.222 306 P C 0.609 177.785 177.300 -0.207 0.000 1.147 306 P CA 0.710 63.654 63.100 -0.260 0.000 0.790 306 P CB 0.317 31.891 31.700 -0.209 0.000 0.780 307 A N -0.576 122.153 122.820 -0.151 0.000 2.238 307 A HA -0.008 4.345 4.320 0.055 0.000 0.208 307 A C 1.062 178.597 177.584 -0.082 0.000 1.177 307 A CA -0.171 51.801 52.037 -0.108 0.000 0.804 307 A CB -1.482 17.473 19.000 -0.076 0.000 0.823 307 A HN 0.219 nan 8.150 nan 0.000 0.482 308 N N 1.219 119.860 118.700 -0.099 0.000 2.357 308 N HA 0.017 4.790 4.740 0.055 0.000 0.257 308 N C -0.977 174.544 175.510 0.018 0.000 1.250 308 N CA -0.684 52.356 53.050 -0.016 0.000 0.862 308 N CB 0.893 39.358 38.487 -0.037 0.000 1.066 308 N HN 0.055 nan 8.380 nan 0.000 0.468 309 P HA -0.215 nan 4.420 nan 0.000 0.215 309 P C 1.229 178.595 177.300 0.109 0.000 1.157 309 P CA 1.321 64.464 63.100 0.072 0.000 0.874 309 P CB -0.180 31.579 31.700 0.098 0.000 0.790 310 F N 1.651 121.654 119.950 0.089 0.000 2.134 310 F HA -0.090 4.467 4.527 0.050 0.000 0.299 310 F C 2.693 178.520 175.800 0.045 0.000 1.097 310 F CA 1.201 59.248 58.000 0.078 0.000 1.264 310 F CB -0.944 38.175 39.000 0.198 0.000 1.001 310 F HN -0.272 nan 8.300 nan 0.000 0.479 311 R N 0.113 120.565 120.500 -0.081 0.000 2.096 311 R HA -0.160 4.213 4.340 0.055 0.000 0.235 311 R C 2.265 178.365 176.300 -0.334 0.000 1.127 311 R CA 1.796 57.713 56.100 -0.305 0.000 0.968 311 R CB -0.278 29.742 30.300 -0.467 0.000 0.861 311 R HN 0.439 nan 8.270 nan 0.000 0.440 312 Q N -0.061 119.591 119.800 -0.247 0.000 2.119 312 Q HA -0.146 4.227 4.340 0.055 0.000 0.201 312 Q C 1.426 177.232 176.000 -0.324 0.000 0.972 312 Q CA 1.411 57.065 55.803 -0.248 0.000 0.847 312 Q CB 0.052 28.672 28.738 -0.197 0.000 0.903 312 Q HN 0.405 nan 8.270 nan 0.000 0.433 313 D N 0.758 120.938 120.400 -0.366 0.000 2.144 313 D HA -0.110 4.563 4.640 0.055 0.000 0.199 313 D C 1.928 178.033 176.300 -0.326 0.000 0.984 313 D CA 0.860 54.569 54.000 -0.485 0.000 0.834 313 D CB -0.062 40.568 40.800 -0.284 0.000 0.955 313 D HN 0.213 nan 8.370 nan 0.000 0.465 314 L N 0.551 121.531 121.223 -0.405 0.000 2.056 314 L HA -0.094 4.279 4.340 0.055 0.000 0.207 314 L C 2.536 179.263 176.870 -0.237 0.000 1.078 314 L CA 0.976 55.583 54.840 -0.388 0.000 0.749 314 L CB -0.437 41.269 42.059 -0.589 0.000 0.901 314 L HN -0.020 nan 8.230 nan 0.000 0.433 315 A N 0.396 123.070 122.820 -0.244 0.000 1.902 315 A HA -0.209 4.144 4.320 0.055 0.000 0.217 315 A C 2.294 179.802 177.584 -0.126 0.000 1.181 315 A CA 1.405 53.338 52.037 -0.173 0.000 0.623 315 A CB -0.519 18.369 19.000 -0.186 0.000 0.818 315 A HN 0.342 nan 8.150 nan 0.000 0.443 316 R N -0.112 120.297 120.500 -0.152 0.000 2.249 316 R HA -0.045 4.328 4.340 0.055 0.000 0.230 316 R C 0.244 176.516 176.300 -0.047 0.000 1.121 316 R CA 1.106 57.146 56.100 -0.101 0.000 0.997 316 R CB -0.245 29.975 30.300 -0.134 0.000 0.867 316 R HN 0.490 nan 8.270 nan 0.000 0.465 317 N N 0.641 119.321 118.700 -0.033 0.000 2.275 317 N HA 0.071 4.844 4.740 0.055 0.000 0.236 317 N C -0.579 174.993 175.510 0.103 0.000 1.154 317 N CA -0.066 53.005 53.050 0.035 0.000 0.866 317 N CB 0.411 38.944 38.487 0.075 0.000 1.093 317 N HN 0.128 nan 8.380 nan 0.000 0.515 318 N N 0.700 119.424 118.700 0.040 0.000 2.467 318 N HA 0.228 5.001 4.740 0.055 0.000 0.262 318 N C 0.295 175.852 175.510 0.079 0.000 1.234 318 N CA 0.042 53.138 53.050 0.076 0.000 0.952 318 N CB 1.382 39.885 38.487 0.027 0.000 1.158 318 N HN 0.088 nan 8.380 nan 0.000 0.463 319 L N 2.457 123.771 121.223 0.153 0.000 2.999 319 L HA 0.302 4.675 4.340 0.055 0.000 0.263 319 L C 0.851 178.017 176.870 0.493 0.000 1.320 319 L CA 0.051 55.036 54.840 0.243 0.000 0.913 319 L CB 0.156 42.342 42.059 0.211 0.000 1.296 319 L HN 0.348 nan 8.230 nan 0.000 0.546 320 L N -1.135 120.277 121.223 0.315 0.000 2.547 320 L HA 0.196 4.569 4.340 0.055 0.000 0.218 320 L C 0.779 177.789 176.870 0.233 0.000 1.048 320 L CA 0.093 55.019 54.840 0.144 0.000 0.859 320 L CB 0.339 42.386 42.059 -0.020 0.000 1.128 320 L HN 0.312 nan 8.230 nan 0.000 0.483 321 E N 2.365 122.749 120.200 0.307 0.000 1.972 321 E HA 0.070 4.453 4.350 0.055 0.000 0.292 321 E C -1.149 175.714 176.600 0.438 0.000 1.193 321 E CA -0.129 56.427 56.400 0.259 0.000 1.228 321 E CB 0.007 29.787 29.700 0.134 0.000 1.167 321 E HN 0.258 nan 8.360 nan 0.000 0.479 322 W N -0.413 120.969 121.300 0.137 0.000 2.982 322 W HA 0.557 5.251 4.660 0.056 0.000 0.344 322 W C -2.018 174.568 176.519 0.112 0.000 1.215 322 W CA -1.481 55.917 57.345 0.088 0.000 1.182 322 W CB 0.500 29.979 29.460 0.033 0.000 1.437 322 W HN 0.011 nan 8.180 nan 0.000 0.570 323 A N 2.819 125.651 122.820 0.019 0.000 2.316 323 A HA 0.694 5.047 4.320 0.055 0.000 0.324 323 A C -2.604 174.748 177.584 -0.387 0.000 1.375 323 A CA -1.556 50.345 52.037 -0.227 0.000 0.882 323 A CB 0.308 19.264 19.000 -0.074 0.000 1.152 323 A HN 0.156 nan 8.150 nan 0.000 0.512 324 P HA 0.160 nan 4.420 nan 0.000 0.267 324 P C 0.257 177.349 177.300 -0.347 0.000 1.209 324 P CA 0.353 62.973 63.100 -0.801 0.000 0.763 324 P CB 0.947 31.869 31.700 -1.296 0.000 0.816 325 Q N 0.730 120.441 119.800 -0.148 0.000 2.259 325 Q HA 0.066 4.439 4.340 0.055 0.000 0.201 325 Q C 0.358 176.311 176.000 -0.078 0.000 0.938 325 Q CA 1.181 56.929 55.803 -0.092 0.000 0.872 325 Q CB -0.340 28.375 28.738 -0.039 0.000 0.971 325 Q HN 0.405 nan 8.270 nan 0.000 0.494 326 T N 2.904 117.421 114.554 -0.062 0.000 2.884 326 T HA 0.253 4.636 4.350 0.055 0.000 0.298 326 T C -2.538 172.126 174.700 -0.061 0.000 0.998 326 T CA -1.259 60.821 62.100 -0.034 0.000 1.124 326 T CB 0.928 69.799 68.868 0.004 0.000 0.931 326 T HN -0.081 nan 8.240 nan 0.000 0.531 327 P HA 0.129 nan 4.420 nan 0.000 0.260 327 P C -0.666 176.612 177.300 -0.036 0.000 1.185 327 P CA 0.197 63.278 63.100 -0.033 0.000 0.763 327 P CB 0.221 31.921 31.700 0.001 0.000 0.776 328 T N 4.255 118.769 114.554 -0.066 0.000 2.861 328 T HA 0.514 4.897 4.350 0.055 0.000 0.287 328 T C -0.885 173.793 174.700 -0.037 0.000 1.003 328 T CA -0.427 61.634 62.100 -0.064 0.000 0.977 328 T CB 0.977 69.760 68.868 -0.142 0.000 0.996 328 T HN 0.092 nan 8.240 nan 0.000 0.448 329 L N 4.265 125.484 121.223 -0.006 0.000 2.345 329 L HA 0.550 4.923 4.340 0.055 0.000 0.274 329 L C -1.183 175.708 176.870 0.035 0.000 0.999 329 L CA -0.614 54.236 54.840 0.018 0.000 0.849 329 L CB 0.562 42.641 42.059 0.034 0.000 1.220 329 L HN 0.606 nan 8.230 nan 0.000 0.422 330 L N 4.892 126.138 121.223 0.037 0.000 2.290 330 L HA 0.402 4.775 4.340 0.055 0.000 0.284 330 L C -0.021 176.923 176.870 0.124 0.000 1.078 330 L CA -0.231 54.657 54.840 0.080 0.000 0.815 330 L CB 1.186 43.286 42.059 0.069 0.000 1.162 330 L HN 0.670 nan 8.230 nan 0.000 0.435 331 c N 3.026 121.722 118.600 0.160 0.000 2.529 331 c HA 1.006 5.609 4.570 0.055 0.000 0.329 331 c C 0.398 174.595 174.090 0.178 0.000 1.194 331 c CA 0.218 56.635 56.329 0.146 0.000 1.779 331 c CB 0.951 43.537 42.510 0.127 0.000 2.322 331 c HN 1.009 nan 8.230 nan 0.000 0.500 332 G N 1.610 110.499 108.800 0.149 0.000 2.340 332 G HA2 0.539 4.532 3.960 0.055 0.000 0.299 332 G HA3 0.539 4.532 3.960 0.055 0.000 0.299 332 G C -1.622 173.355 174.900 0.128 0.000 1.291 332 G CA 0.303 45.499 45.100 0.159 0.000 0.841 332 G HN 1.220 nan 8.290 nan 0.000 0.500 333 S N -1.152 114.629 115.700 0.135 0.000 2.557 333 S HA 0.585 5.088 4.470 0.055 0.000 0.291 333 S C 1.071 175.736 174.600 0.107 0.000 1.116 333 S CA 0.374 58.641 58.200 0.113 0.000 0.992 333 S CB 1.745 65.015 63.200 0.116 0.000 1.028 333 S HN 0.823 nan 8.310 nan 0.000 0.484 334 S N 3.566 119.317 115.700 0.085 0.000 2.442 334 S HA -0.069 4.434 4.470 0.055 0.000 0.236 334 S C 1.532 176.178 174.600 0.077 0.000 1.007 334 S CA 0.906 59.150 58.200 0.073 0.000 0.965 334 S CB -0.305 62.929 63.200 0.058 0.000 0.773 334 S HN 0.765 nan 8.310 nan 0.000 0.504 335 N N 1.423 120.176 118.700 0.088 0.000 2.494 335 N HA -0.022 4.751 4.740 0.055 0.000 0.182 335 N C 0.162 175.743 175.510 0.118 0.000 1.076 335 N CA 0.351 53.457 53.050 0.094 0.000 0.908 335 N CB -0.225 38.319 38.487 0.095 0.000 0.967 335 N HN 0.332 nan 8.380 nan 0.000 0.449 336 D N 0.817 121.299 120.400 0.137 0.000 2.363 336 D HA 0.115 4.787 4.640 0.055 0.000 0.263 336 D C 0.495 176.873 176.300 0.131 0.000 1.258 336 D CA -0.025 54.079 54.000 0.173 0.000 0.907 336 D CB 0.878 41.811 40.800 0.223 0.000 1.107 336 D HN 0.154 nan 8.370 nan 0.000 0.495 337 A N 3.164 126.060 122.820 0.127 0.000 2.220 337 A HA 0.026 4.379 4.320 0.055 0.000 0.211 337 A C 1.940 179.631 177.584 0.178 0.000 1.176 337 A CA 0.286 52.393 52.037 0.116 0.000 0.834 337 A CB 0.301 19.361 19.000 0.101 0.000 0.868 337 A HN 0.548 nan 8.150 nan 0.000 0.488 338 T N -0.703 113.916 114.554 0.108 0.000 2.770 338 T HA 0.086 4.469 4.350 0.055 0.000 0.258 338 T C 0.431 175.182 174.700 0.085 0.000 1.039 338 T CA 1.321 63.459 62.100 0.063 0.000 1.143 338 T CB 0.010 68.740 68.868 -0.231 0.000 0.866 338 T HN 0.016 nan 8.240 nan 0.000 0.428 339 V N 3.762 123.632 119.914 -0.074 0.000 2.327 339 V HA 0.321 4.474 4.120 0.055 0.000 0.272 339 V C -2.682 173.437 176.094 0.042 0.000 1.019 339 V CA -2.187 60.098 62.300 -0.025 0.000 0.814 339 V CB 1.128 32.925 31.823 -0.043 0.000 1.040 339 V HN 0.152 nan 8.190 nan 0.000 0.440 340 P HA -0.001 nan 4.420 nan 0.000 0.264 340 P C 0.766 178.090 177.300 0.039 0.000 1.183 340 P CA -0.052 63.064 63.100 0.027 0.000 0.763 340 P CB 0.736 32.426 31.700 -0.016 0.000 0.807 341 L N 4.705 125.968 121.223 0.067 0.000 2.450 341 L HA -0.127 4.246 4.340 0.055 0.000 0.224 341 L C 1.968 178.880 176.870 0.070 0.000 1.149 341 L CA 1.667 56.559 54.840 0.086 0.000 0.816 341 L CB -1.034 41.080 42.059 0.091 0.000 0.932 341 L HN 0.301 nan 8.230 nan 0.000 0.449 342 K N -0.630 119.792 120.400 0.038 0.000 2.152 342 K HA -0.226 4.127 4.320 0.055 0.000 0.206 342 K C 1.863 178.483 176.600 0.032 0.000 1.048 342 K CA 1.428 57.728 56.287 0.021 0.000 0.933 342 K CB -0.084 32.413 32.500 -0.006 0.000 0.721 342 K HN 0.468 nan 8.250 nan 0.000 0.447 343 N N 0.637 119.358 118.700 0.036 0.000 2.061 343 N HA -0.216 4.557 4.740 0.055 0.000 0.193 343 N C 1.743 177.384 175.510 0.218 0.000 1.030 343 N CA 1.643 54.731 53.050 0.063 0.000 0.856 343 N CB -0.285 38.158 38.487 -0.073 0.000 1.023 343 N HN 0.340 nan 8.380 nan 0.000 0.424 344 A N 1.432 124.406 122.820 0.257 0.000 1.902 344 A HA -0.188 4.165 4.320 0.055 0.000 0.217 344 A C 2.189 179.836 177.584 0.106 0.000 1.181 344 A CA 1.357 53.561 52.037 0.278 0.000 0.623 344 A CB -0.585 18.561 19.000 0.243 0.000 0.818 344 A HN 0.411 nan 8.150 nan 0.000 0.443 345 Q N -0.862 118.977 119.800 0.064 0.000 2.084 345 Q HA -0.126 4.247 4.340 0.055 0.000 0.202 345 Q C 2.162 178.138 176.000 -0.040 0.000 0.978 345 Q CA 1.894 57.703 55.803 0.011 0.000 0.844 345 Q CB -0.558 28.186 28.738 0.010 0.000 0.898 345 Q HN 0.642 nan 8.270 nan 0.000 0.426 346 T N 1.182 115.711 114.554 -0.042 0.000 2.746 346 T HA -0.143 4.240 4.350 0.055 0.000 0.267 346 T C 1.992 176.568 174.700 -0.207 0.000 1.039 346 T CA 1.203 63.246 62.100 -0.095 0.000 1.142 346 T CB -0.340 68.488 68.868 -0.067 0.000 0.866 346 T HN 0.413 nan 8.240 nan 0.000 0.444 347 A N 1.458 124.141 122.820 -0.228 0.000 1.865 347 A HA -0.051 4.302 4.320 0.055 0.000 0.217 347 A C 2.302 179.316 177.584 -0.949 0.000 1.191 347 A CA 1.373 53.033 52.037 -0.629 0.000 0.623 347 A CB -0.901 17.878 19.000 -0.368 0.000 0.826 347 A HN 0.510 nan 8.150 nan 0.000 0.444 348 I N -0.223 120.136 120.570 -0.351 0.000 2.264 348 I HA -0.319 3.884 4.170 0.055 0.000 0.248 348 I C 2.945 178.982 176.117 -0.133 0.000 1.111 348 I CA 1.078 62.322 61.300 -0.092 0.000 1.382 348 I CB -0.361 37.646 38.000 0.012 0.000 1.060 348 I HN 0.393 nan 8.210 nan 0.000 0.418 349 A N -0.297 122.423 122.820 -0.166 0.000 1.902 349 A HA -0.234 4.119 4.320 0.055 0.000 0.217 349 A C 2.499 179.990 177.584 -0.155 0.000 1.181 349 A CA 2.175 54.138 52.037 -0.123 0.000 0.623 349 A CB -0.756 18.182 19.000 -0.104 0.000 0.818 349 A HN 0.396 nan 8.150 nan 0.000 0.443 350 S N -1.296 114.237 115.700 -0.277 0.000 2.383 350 S HA -0.092 4.411 4.470 0.055 0.000 0.227 350 S C 1.729 176.220 174.600 -0.181 0.000 1.026 350 S CA 1.409 59.452 58.200 -0.262 0.000 0.981 350 S CB -0.542 62.440 63.200 -0.363 0.000 0.818 350 S HN 0.406 nan 8.310 nan 0.000 0.472 351 F N 2.089 121.929 119.950 -0.183 0.000 2.102 351 F HA -0.011 4.549 4.527 0.055 0.000 0.298 351 F C 2.681 178.376 175.800 -0.174 0.000 1.105 351 F CA 1.058 58.907 58.000 -0.253 0.000 1.239 351 F CB -1.347 37.452 39.000 -0.334 0.000 0.991 351 F HN 0.305 nan 8.300 nan 0.000 0.474 352 Q N 0.069 119.906 119.800 0.062 0.000 2.030 352 Q HA -0.276 4.097 4.340 0.055 0.000 0.204 352 Q C 2.006 178.001 176.000 -0.008 0.000 0.986 352 Q CA 1.831 57.639 55.803 0.009 0.000 0.843 352 Q CB -0.664 28.071 28.738 -0.004 0.000 0.904 352 Q HN 0.614 nan 8.270 nan 0.000 0.420 353 Q N 0.426 120.215 119.800 -0.019 0.000 2.557 353 Q HA -0.068 4.305 4.340 0.055 0.000 0.217 353 Q C 1.052 177.045 176.000 -0.013 0.000 0.978 353 Q CA 0.735 56.525 55.803 -0.021 0.000 0.950 353 Q CB 0.188 28.907 28.738 -0.031 0.000 0.991 353 Q HN 0.173 nan 8.270 nan 0.000 0.533 354 R N -0.941 119.556 120.500 -0.005 0.000 2.476 354 R HA 0.213 4.586 4.340 0.055 0.000 0.276 354 R C 0.472 176.766 176.300 -0.010 0.000 0.941 354 R CA 0.433 56.534 56.100 0.002 0.000 1.088 354 R CB 1.103 31.417 30.300 0.023 0.000 1.216 354 R HN 0.474 nan 8.270 nan 0.000 0.533 355 G N 0.741 109.530 108.800 -0.018 0.000 2.179 355 G HA2 -0.254 3.739 3.960 0.055 0.000 0.220 355 G HA3 -0.254 3.739 3.960 0.055 0.000 0.220 355 G C -0.057 174.816 174.900 -0.046 0.000 0.990 355 G CA 0.253 45.337 45.100 -0.027 0.000 0.646 355 G HN 0.283 nan 8.290 nan 0.000 0.517 356 S N -0.038 115.626 115.700 -0.060 0.000 2.475 356 S HA 0.686 5.189 4.470 0.055 0.000 0.298 356 S C 0.415 174.969 174.600 -0.077 0.000 1.119 356 S CA -0.465 57.673 58.200 -0.103 0.000 1.085 356 S CB 0.971 64.042 63.200 -0.216 0.000 1.028 356 S HN 0.203 nan 8.310 nan 0.000 0.489 357 N N 2.974 121.627 118.700 -0.079 0.000 2.365 357 N HA 0.142 4.915 4.740 0.055 0.000 0.257 357 N C 0.309 175.776 175.510 -0.071 0.000 1.287 357 N CA -0.165 52.852 53.050 -0.056 0.000 0.882 357 N CB 0.932 39.397 38.487 -0.037 0.000 1.250 357 N HN 0.598 nan 8.380 nan 0.000 0.507 358 Q N -0.117 119.610 119.800 -0.121 0.000 2.398 358 Q HA 0.158 4.531 4.340 0.055 0.000 0.204 358 Q C 0.424 176.347 176.000 -0.128 0.000 0.932 358 Q CA 0.446 56.173 55.803 -0.127 0.000 0.916 358 Q CB 0.824 29.460 28.738 -0.171 0.000 1.024 358 Q HN 0.079 nan 8.270 nan 0.000 0.504 359 V N 1.319 121.151 119.914 -0.137 0.000 2.407 359 V HA 0.614 4.767 4.120 0.055 0.000 0.278 359 V C 0.014 176.096 176.094 -0.020 0.000 1.037 359 V CA -0.657 61.587 62.300 -0.095 0.000 0.900 359 V CB 1.151 32.917 31.823 -0.094 0.000 0.983 359 V HN 0.118 nan 8.190 nan 0.000 0.459 360 A N 4.872 127.686 122.820 -0.011 0.000 2.350 360 A HA 0.976 5.329 4.320 0.055 0.000 0.318 360 A C -1.106 176.494 177.584 0.027 0.000 1.132 360 A CA -0.654 51.389 52.037 0.010 0.000 0.811 360 A CB 1.692 20.697 19.000 0.008 0.000 1.313 360 A HN 0.842 nan 8.150 nan 0.000 0.454 361 L N 0.854 122.098 121.223 0.036 0.000 2.362 361 L HA 0.847 5.220 4.340 0.055 0.000 0.271 361 L C -1.137 175.765 176.870 0.053 0.000 1.002 361 L CA -0.662 54.210 54.840 0.054 0.000 0.818 361 L CB 1.901 43.994 42.059 0.058 0.000 1.298 361 L HN 0.759 nan 8.230 nan 0.000 0.420 362 V N 4.110 124.063 119.914 0.065 0.000 2.686 362 V HA 0.556 4.709 4.120 0.055 0.000 0.306 362 V C -1.696 174.441 176.094 0.071 0.000 1.065 362 V CA -0.415 61.921 62.300 0.060 0.000 0.894 362 V CB 1.874 33.730 31.823 0.056 0.000 1.004 362 V HN 0.924 nan 8.190 nan 0.000 0.424 363 D N 3.456 123.894 120.400 0.062 0.000 2.217 363 D HA 0.449 5.121 4.640 0.055 0.000 0.243 363 D C 0.710 177.046 176.300 0.059 0.000 1.054 363 D CA 0.222 54.261 54.000 0.066 0.000 0.838 363 D CB 2.373 43.208 40.800 0.058 0.000 1.162 363 D HN 0.756 nan 8.370 nan 0.000 0.472 364 T N 0.044 114.637 114.554 0.065 0.000 3.129 364 T HA 0.377 4.760 4.350 0.055 0.000 0.267 364 T C 0.972 175.706 174.700 0.056 0.000 1.018 364 T CA -0.392 61.742 62.100 0.056 0.000 0.903 364 T CB 0.126 69.027 68.868 0.055 0.000 1.067 364 T HN 0.283 nan 8.240 nan 0.000 0.549 365 G N 1.385 110.221 108.800 0.060 0.000 2.667 365 G HA2 0.345 4.338 3.960 0.055 0.000 0.250 365 G HA3 0.345 4.338 3.960 0.055 0.000 0.250 365 G C 1.101 176.030 174.900 0.048 0.000 1.212 365 G CA 0.192 45.328 45.100 0.060 0.000 0.874 365 G HN 0.375 nan 8.290 nan 0.000 0.561 366 T N -3.041 111.542 114.554 0.047 0.000 3.088 366 T HA 0.282 4.665 4.350 0.055 0.000 0.259 366 T C 1.937 176.658 174.700 0.035 0.000 1.122 366 T CA 1.058 63.181 62.100 0.039 0.000 1.095 366 T CB -0.014 68.877 68.868 0.038 0.000 0.930 366 T HN 2.126 nan 8.240 nan 0.000 0.508 367 G N 1.565 110.388 108.800 0.037 0.000 2.199 367 G HA2 -0.231 3.762 3.960 0.055 0.000 0.254 367 G HA3 -0.231 3.762 3.960 0.055 0.000 0.254 367 G C -0.072 174.846 174.900 0.030 0.000 0.982 367 G CA -0.063 45.056 45.100 0.032 0.000 0.632 367 G HN 0.615 nan 8.290 nan 0.000 0.529 368 N N 0.785 119.505 118.700 0.032 0.000 2.457 368 N HA 0.545 5.317 4.740 0.055 0.000 0.250 368 N C 1.208 176.738 175.510 0.033 0.000 0.982 368 N CA 0.399 53.467 53.050 0.029 0.000 0.941 368 N CB 1.476 39.979 38.487 0.027 0.000 1.120 368 N HN 0.378 nan 8.380 nan 0.000 0.505 369 A N 1.908 124.747 122.820 0.031 0.000 2.139 369 A HA -0.195 4.158 4.320 0.055 0.000 0.221 369 A C 2.000 179.605 177.584 0.035 0.000 1.159 369 A CA 1.768 53.825 52.037 0.033 0.000 0.662 369 A CB -0.401 18.616 19.000 0.028 0.000 0.796 369 A HN 0.671 nan 8.150 nan 0.000 0.463 370 S N -0.131 115.587 115.700 0.031 0.000 2.423 370 S HA -0.108 4.394 4.470 0.055 0.000 0.231 370 S C 0.891 175.512 174.600 0.036 0.000 1.014 370 S CA 1.147 59.365 58.200 0.030 0.000 0.965 370 S CB -0.293 62.921 63.200 0.024 0.000 0.785 370 S HN 0.514 nan 8.310 nan 0.000 0.495 371 D N 1.760 122.185 120.400 0.042 0.000 2.340 371 D HA 0.165 4.838 4.640 0.055 0.000 0.220 371 D C -0.375 175.967 176.300 0.069 0.000 1.039 371 D CA 0.010 54.041 54.000 0.052 0.000 0.866 371 D CB -0.557 40.274 40.800 0.052 0.000 0.913 371 D HN 0.323 nan 8.370 nan 0.000 0.523 372 N N 0.782 119.522 118.700 0.066 0.000 2.412 372 N HA 0.122 4.895 4.740 0.055 0.000 0.258 372 N C -0.271 175.297 175.510 0.097 0.000 1.236 372 N CA 0.382 53.480 53.050 0.079 0.000 0.882 372 N CB 0.647 39.172 38.487 0.064 0.000 1.066 372 N HN -0.118 nan 8.380 nan 0.000 0.465 373 S N 0.033 115.810 115.700 0.128 0.000 2.580 373 S HA 0.534 5.037 4.470 0.055 0.000 0.281 373 S C 0.298 175.008 174.600 0.183 0.000 1.129 373 S CA -0.240 58.065 58.200 0.175 0.000 0.862 373 S CB 0.556 63.892 63.200 0.228 0.000 1.090 373 S HN 0.490 nan 8.310 nan 0.000 0.451 374 A N 2.408 125.296 122.820 0.114 0.000 2.067 374 A HA 0.156 4.509 4.320 0.055 0.000 0.219 374 A C 1.180 178.817 177.584 0.088 0.000 1.158 374 A CA 1.248 53.254 52.037 -0.052 0.000 0.661 374 A CB -0.784 17.890 19.000 -0.543 0.000 0.801 374 A HN 0.771 nan 8.150 nan 0.000 0.452 375 F N -0.254 119.791 119.950 0.158 0.000 2.661 375 F HA 0.115 4.676 4.527 0.056 0.000 0.298 375 F C 2.406 178.327 175.800 0.201 0.000 1.137 375 F CA 0.503 58.647 58.000 0.239 0.000 1.454 375 F CB -0.153 38.942 39.000 0.159 0.000 1.103 375 F HN 0.252 nan 8.300 nan 0.000 0.577 376 A N -1.125 121.890 122.820 0.326 0.000 2.119 376 A HA -0.168 4.185 4.320 0.055 0.000 0.217 376 A C 1.887 179.623 177.584 0.255 0.000 1.153 376 A CA 1.122 53.303 52.037 0.241 0.000 0.692 376 A CB -0.944 18.171 19.000 0.192 0.000 0.799 376 A HN 0.429 nan 8.150 nan 0.000 0.458 377 H N 0.079 119.264 119.070 0.191 0.000 2.290 377 H HA -0.143 4.446 4.556 0.055 0.000 0.298 377 H C 1.729 177.213 175.328 0.261 0.000 1.087 377 H CA 2.552 58.731 56.048 0.219 0.000 1.291 377 H CB -0.220 29.662 29.762 0.201 0.000 1.369 377 H HN 0.379 nan 8.280 nan 0.000 0.492 378 M N -0.212 119.496 119.600 0.181 0.000 2.279 378 M HA -0.073 4.440 4.480 0.055 0.000 0.264 378 M C 2.227 178.489 176.300 -0.063 0.000 1.062 378 M CA 1.039 56.370 55.300 0.053 0.000 1.099 378 M CB -0.316 32.338 32.600 0.089 0.000 1.394 378 M HN 0.245 nan 8.290 nan 0.000 0.426 379 L N -0.602 120.633 121.223 0.020 0.000 2.291 379 L HA -0.129 4.244 4.340 0.055 0.000 0.214 379 L C 2.393 179.234 176.870 -0.048 0.000 1.120 379 L CA 1.429 56.267 54.840 -0.003 0.000 0.799 379 L CB -1.179 40.913 42.059 0.054 0.000 0.925 379 L HN 0.487 nan 8.230 nan 0.000 0.446 380 T N -3.117 111.406 114.554 -0.052 0.000 3.055 380 T HA -0.150 4.233 4.350 0.055 0.000 0.265 380 T C 1.747 176.356 174.700 -0.151 0.000 1.111 380 T CA 0.586 62.663 62.100 -0.038 0.000 1.118 380 T CB 0.025 68.934 68.868 0.068 0.000 0.909 380 T HN 0.235 nan 8.240 nan 0.000 0.501 381 K N 1.468 121.595 120.400 -0.456 0.000 1.971 381 K HA -0.239 4.114 4.320 0.055 0.000 0.221 381 K C 2.424 178.895 176.600 -0.214 0.000 1.050 381 K CA 2.096 58.015 56.287 -0.615 0.000 0.967 381 K CB -0.378 31.525 32.500 -0.996 0.000 0.733 381 K HN 0.518 nan 8.250 nan 0.000 0.445 382 E N -0.093 119.996 120.200 -0.185 0.000 2.150 382 E HA -0.158 4.225 4.350 0.055 0.000 0.193 382 E C 1.975 178.537 176.600 -0.064 0.000 0.985 382 E CA 1.147 57.481 56.400 -0.109 0.000 0.814 382 E CB -0.064 29.575 29.700 -0.101 0.000 0.752 382 E HN 0.333 nan 8.360 nan 0.000 0.466 383 S N -0.613 115.054 115.700 -0.055 0.000 2.356 383 S HA -0.167 4.336 4.470 0.055 0.000 0.223 383 S C 2.045 176.647 174.600 0.004 0.000 1.032 383 S CA 1.381 59.570 58.200 -0.018 0.000 1.005 383 S CB -0.498 62.698 63.200 -0.006 0.000 0.867 383 S HN 0.563 nan 8.310 nan 0.000 0.449 384 c N 1.417 120.027 118.600 0.017 0.000 2.446 384 c HA 0.155 4.758 4.570 0.055 0.000 0.279 384 c C 2.426 176.553 174.090 0.060 0.000 1.366 384 c CA -0.099 56.263 56.329 0.056 0.000 1.763 384 c CB -1.313 41.255 42.510 0.097 0.000 1.929 384 c HN 0.576 nan 8.230 nan 0.000 0.509 385 I N 0.585 121.180 120.570 0.042 0.000 2.179 385 I HA -0.133 4.070 4.170 0.055 0.000 0.242 385 I C 2.512 178.622 176.117 -0.013 0.000 1.088 385 I CA 1.655 62.971 61.300 0.026 0.000 1.357 385 I CB -1.468 36.508 38.000 -0.040 0.000 1.051 385 I HN 0.131 nan 8.210 nan 0.000 0.409 386 V N 0.416 120.320 119.914 -0.018 0.000 2.295 386 V HA -0.230 3.922 4.120 0.055 0.000 0.246 386 V C 2.667 178.763 176.094 0.004 0.000 1.049 386 V CA 1.306 63.597 62.300 -0.015 0.000 1.024 386 V CB -0.527 31.289 31.823 -0.012 0.000 0.648 386 V HN 0.173 nan 8.190 nan 0.000 0.447 387 V N 0.637 120.562 119.914 0.018 0.000 2.261 387 V HA -0.214 3.939 4.120 0.055 0.000 0.246 387 V C 2.573 178.688 176.094 0.035 0.000 1.047 387 V CA 2.284 64.601 62.300 0.029 0.000 1.015 387 V CB -0.503 31.343 31.823 0.038 0.000 0.642 387 V HN 0.569 nan 8.190 nan 0.000 0.446 388 V N -0.765 119.174 119.914 0.042 0.000 2.515 388 V HA -0.210 3.943 4.120 0.055 0.000 0.250 388 V C 2.425 178.536 176.094 0.028 0.000 1.058 388 V CA 2.210 64.538 62.300 0.046 0.000 1.064 388 V CB -0.956 30.908 31.823 0.068 0.000 0.675 388 V HN 0.475 nan 8.190 nan 0.000 0.461 389 R N 0.484 120.983 120.500 -0.001 0.000 2.073 389 R HA -0.172 4.201 4.340 0.055 0.000 0.234 389 R C 2.104 178.425 176.300 0.035 0.000 1.134 389 R CA 2.357 58.437 56.100 -0.032 0.000 0.952 389 R CB -0.433 29.817 30.300 -0.084 0.000 0.850 389 R HN 0.609 nan 8.270 nan 0.000 0.433 390 D N 0.156 120.577 120.400 0.035 0.000 2.123 390 D HA -0.125 4.548 4.640 0.055 0.000 0.200 390 D C 1.913 178.243 176.300 0.050 0.000 0.976 390 D CA 1.148 55.177 54.000 0.048 0.000 0.831 390 D CB -0.166 40.656 40.800 0.037 0.000 0.974 390 D HN 0.399 nan 8.370 nan 0.000 0.469 391 Q N -0.680 119.146 119.800 0.044 0.000 2.331 391 Q HA 0.050 4.423 4.340 0.055 0.000 0.203 391 Q C 1.512 177.539 176.000 0.047 0.000 0.944 391 Q CA 0.499 56.327 55.803 0.042 0.000 0.892 391 Q CB 0.548 29.308 28.738 0.038 0.000 0.983 391 Q HN 0.153 nan 8.270 nan 0.000 0.482 392 L N -1.991 119.265 121.223 0.055 0.000 2.598 392 L HA 0.126 4.499 4.340 0.055 0.000 0.205 392 L C 1.382 178.304 176.870 0.088 0.000 1.054 392 L CA 0.685 55.562 54.840 0.061 0.000 0.934 392 L CB -0.173 41.918 42.059 0.053 0.000 1.704 392 L HN 0.029 nan 8.230 nan 0.000 0.491 393 L N 0.444 121.728 121.223 0.101 0.000 1.989 393 L HA -0.175 4.198 4.340 0.055 0.000 0.211 393 L C 2.034 179.057 176.870 0.254 0.000 1.071 393 L CA 1.747 56.691 54.840 0.174 0.000 0.749 393 L CB -0.948 41.168 42.059 0.095 0.000 0.890 393 L HN 0.307 nan 8.230 nan 0.000 0.431 394 D N 0.419 120.960 120.400 0.236 0.000 2.149 394 D HA -0.165 4.508 4.640 0.055 0.000 0.198 394 D C 2.174 178.543 176.300 0.116 0.000 0.990 394 D CA 1.240 55.364 54.000 0.206 0.000 0.839 394 D CB -0.076 40.819 40.800 0.158 0.000 0.948 394 D HN 0.347 nan 8.370 nan 0.000 0.460 395 K N 0.089 120.546 120.400 0.095 0.000 2.217 395 K HA -0.038 4.315 4.320 0.055 0.000 0.202 395 K C 1.719 178.355 176.600 0.060 0.000 1.051 395 K CA 0.615 56.940 56.287 0.064 0.000 0.952 395 K CB 0.176 32.708 32.500 0.054 0.000 0.736 395 K HN 0.054 nan 8.250 nan 0.000 0.453 396 Q N 0.413 120.260 119.800 0.079 0.000 2.319 396 Q HA 0.096 4.469 4.340 0.055 0.000 0.202 396 Q C 0.548 176.583 176.000 0.058 0.000 0.896 396 Q CA 0.144 55.989 55.803 0.070 0.000 0.942 396 Q CB 0.338 29.127 28.738 0.086 0.000 1.083 396 Q HN 0.212 nan 8.270 nan 0.000 0.510 397 R N 0.000 120.534 120.500 0.057 0.000 2.786 397 R HA 0.000 4.373 4.340 0.055 0.000 0.208 397 R CA 0.000 56.104 56.100 0.006 0.000 0.921 397 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535