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 1g7k_1_B DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFXRFK VRXEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VXNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV XQKKTXGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYXAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.536 175.510 0.044 0.000 1.280 6 N CA 0.000 53.078 53.050 0.046 0.000 0.885 6 N CB 0.000 38.530 38.487 0.072 0.000 1.341 7 V N -1.400 118.542 119.914 0.046 0.000 2.568 7 V HA 0.156 4.276 4.120 0.000 0.000 0.253 7 V C 1.205 177.273 176.094 -0.044 0.000 1.072 7 V CA 1.063 63.369 62.300 0.010 0.000 1.084 7 V CB -0.712 31.135 31.823 0.040 0.000 0.676 7 V HN 0.483 nan 8.190 nan 0.000 0.469 8 I N 1.683 122.264 120.570 0.018 0.000 2.281 8 I HA 0.309 4.479 4.170 0.000 0.000 0.293 8 I C 0.429 176.624 176.117 0.130 0.000 1.085 8 I CA -0.237 61.060 61.300 -0.005 0.000 1.257 8 I CB 0.598 38.605 38.000 0.012 0.000 1.430 8 I HN 0.164 nan 8.210 nan 0.000 0.489 9 K N 3.764 124.190 120.400 0.043 0.000 2.117 9 K HA 0.141 4.461 4.320 0.000 0.000 0.240 9 K C 0.930 177.672 176.600 0.236 0.000 1.031 9 K CA -0.262 56.100 56.287 0.125 0.000 0.909 9 K CB 0.596 33.138 32.500 0.070 0.000 1.097 9 K HN 0.340 nan 8.250 nan 0.000 0.492 10 E N -0.288 120.059 120.200 0.245 0.000 2.338 10 E HA -0.047 4.303 4.350 0.000 0.000 0.197 10 E C -0.355 176.438 176.600 0.320 0.000 1.007 10 E CA 0.818 57.401 56.400 0.305 0.000 0.849 10 E CB 0.129 29.953 29.700 0.206 0.000 0.774 10 E HN 0.345 nan 8.360 nan 0.000 0.506 14 F N -1.255 118.693 119.950 -0.004 0.000 2.662 14 F HA 0.712 5.239 4.527 0.000 0.000 0.312 14 F C -1.566 174.192 175.800 -0.071 0.000 1.113 14 F CA -1.068 56.896 58.000 -0.059 0.000 0.951 14 F CB 1.787 40.698 39.000 -0.148 0.000 1.344 14 F HN 0.109 nan 8.300 nan 0.000 0.462 15 K N 1.981 122.465 120.400 0.140 0.000 2.397 15 K HA 0.712 5.032 4.320 0.000 0.000 0.253 15 K C -1.869 174.879 176.600 0.246 0.000 0.932 15 K CA -1.120 55.237 56.287 0.116 0.000 0.795 15 K CB 2.881 35.419 32.500 0.063 0.000 1.159 15 K HN 0.675 nan 8.250 nan 0.000 0.424 16 V N 3.042 123.146 119.914 0.317 0.000 2.876 16 V HA 0.645 4.765 4.120 0.000 0.000 0.312 16 V C -1.076 175.200 176.094 0.303 0.000 1.085 16 V CA -0.592 61.965 62.300 0.430 0.000 0.945 16 V CB 1.990 34.236 31.823 0.705 0.000 1.017 16 V HN 0.881 nan 8.190 nan 0.000 0.428 20 G N 0.957 109.338 108.800 -0.698 0.000 2.733 20 G HA2 0.818 4.778 3.960 0.000 0.000 0.288 20 G HA3 0.818 4.778 3.960 0.000 0.000 0.288 20 G C -0.998 173.417 174.900 -0.808 0.000 1.373 20 G CA -0.505 44.133 45.100 -0.770 0.000 0.895 20 G HN 0.199 nan 8.290 nan 0.000 0.479 21 T N -0.433 114.064 114.554 -0.094 0.000 3.032 21 T HA 0.543 4.893 4.350 0.000 0.000 0.312 21 T C -1.191 173.751 174.700 0.403 0.000 1.078 21 T CA -0.348 61.876 62.100 0.207 0.000 1.028 21 T CB 1.866 70.787 68.868 0.088 0.000 1.091 21 T HN 0.512 nan 8.240 nan 0.000 0.457 22 V N 3.614 123.776 119.914 0.413 0.000 2.525 22 V HA 0.418 4.538 4.120 0.000 0.000 0.299 22 V C -0.035 176.142 176.094 0.138 0.000 1.034 22 V CA -1.020 61.348 62.300 0.114 0.000 0.863 22 V CB 1.495 32.971 31.823 -0.578 0.000 0.999 22 V HN 0.994 nan 8.190 nan 0.000 0.423 23 N N 3.953 122.745 118.700 0.153 0.000 2.716 23 N HA -0.217 4.523 4.740 0.000 0.000 0.250 23 N C 1.183 176.786 175.510 0.155 0.000 1.033 23 N CA 1.938 55.076 53.050 0.147 0.000 0.727 23 N CB -0.969 37.598 38.487 0.133 0.000 0.950 23 N HN 1.524 nan 8.380 nan 0.000 0.541 24 G N -1.576 107.317 108.800 0.156 0.000 2.225 24 G HA2 -0.365 3.595 3.960 0.000 0.000 0.254 24 G HA3 -0.365 3.595 3.960 0.000 0.000 0.254 24 G C -0.171 174.843 174.900 0.192 0.000 0.988 24 G CA 0.504 45.690 45.100 0.142 0.000 0.625 24 G HN 0.784 nan 8.290 nan 0.000 0.527 25 H N 2.047 121.226 119.070 0.182 0.000 2.652 25 H HA 0.466 5.022 4.556 0.000 0.000 0.298 25 H C -0.035 175.511 175.328 0.364 0.000 1.076 25 H CA -0.020 56.175 56.048 0.246 0.000 1.360 25 H CB 0.461 30.389 29.762 0.276 0.000 1.421 25 H HN 0.537 nan 8.280 nan 0.000 0.464 26 E N 5.140 125.281 120.200 -0.098 0.000 2.313 26 E HA 0.302 4.652 4.350 0.000 0.000 0.272 26 E C -0.682 175.974 176.600 0.093 0.000 1.038 26 E CA -0.455 55.940 56.400 -0.009 0.000 0.863 26 E CB 1.326 30.982 29.700 -0.074 0.000 1.060 26 E HN 0.471 nan 8.360 nan 0.000 0.402 27 F N -1.425 118.547 119.950 0.037 0.000 2.713 27 F HA 0.578 5.105 4.527 0.000 0.000 0.311 27 F C -1.217 174.646 175.800 0.104 0.000 1.141 27 F CA -1.096 56.961 58.000 0.095 0.000 0.939 27 F CB 1.467 40.603 39.000 0.227 0.000 1.325 27 F HN 0.237 nan 8.300 nan 0.000 0.453 28 E N 1.651 121.996 120.200 0.241 0.000 2.331 28 E HA 0.724 5.074 4.350 0.000 0.000 0.275 28 E C -1.576 175.184 176.600 0.267 0.000 0.895 28 E CA -0.773 55.717 56.400 0.150 0.000 0.753 28 E CB 3.412 33.161 29.700 0.082 0.000 1.216 28 E HN 0.625 nan 8.360 nan 0.000 0.434 29 I N 1.397 122.124 120.570 0.262 0.000 2.769 29 I HA 0.351 4.521 4.170 0.000 0.000 0.298 29 I C -0.696 175.540 176.117 0.198 0.000 1.128 29 I CA -0.623 60.839 61.300 0.270 0.000 1.031 29 I CB 2.343 40.579 38.000 0.393 0.000 1.235 29 I HN 0.399 nan 8.210 nan 0.000 0.423 30 E N 2.538 122.819 120.200 0.135 0.000 2.317 30 E HA 0.772 5.122 4.350 0.000 0.000 0.270 30 E C -0.715 175.916 176.600 0.051 0.000 0.885 30 E CA -0.829 55.632 56.400 0.102 0.000 0.760 30 E CB 3.029 32.777 29.700 0.081 0.000 1.227 30 E HN 0.796 nan 8.360 nan 0.000 0.434 31 G N 1.341 110.172 108.800 0.053 0.000 2.649 31 G HA2 0.552 4.513 3.960 0.000 0.000 0.290 31 G HA3 0.552 4.513 3.960 0.000 0.000 0.290 31 G C -1.483 173.410 174.900 -0.012 0.000 1.426 31 G CA -0.622 44.477 45.100 -0.001 0.000 0.794 31 G HN 0.380 nan 8.290 nan 0.000 0.483 32 E N -1.475 118.663 120.200 -0.102 0.000 2.331 32 E HA 0.674 5.024 4.350 0.000 0.000 0.275 32 E C -0.026 176.317 176.600 -0.429 0.000 0.895 32 E CA -0.539 55.730 56.400 -0.218 0.000 0.753 32 E CB 2.559 32.179 29.700 -0.134 0.000 1.216 32 E HN 0.880 nan 8.360 nan 0.000 0.434 33 G N 0.830 109.101 108.800 -0.882 0.000 2.788 33 G HA2 0.756 4.716 3.960 0.000 0.000 0.293 33 G HA3 0.756 4.716 3.960 0.000 0.000 0.293 33 G C -1.446 172.993 174.900 -0.769 0.000 1.392 33 G CA -0.715 43.721 45.100 -1.108 0.000 0.810 33 G HN 0.577 nan 8.290 nan 0.000 0.508 34 E N -1.915 118.037 120.200 -0.413 0.000 2.409 34 E HA 0.666 5.016 4.350 0.000 0.000 0.280 34 E C -0.465 176.104 176.600 -0.051 0.000 1.079 34 E CA -0.768 55.528 56.400 -0.172 0.000 0.840 34 E CB 1.567 31.237 29.700 -0.050 0.000 1.309 34 E HN 1.736 nan 8.360 nan 0.000 0.447 35 G N 0.312 109.106 108.800 -0.011 0.000 2.320 35 G HA2 0.376 4.336 3.960 0.000 0.000 0.296 35 G HA3 0.376 4.336 3.960 0.000 0.000 0.296 35 G C -1.658 173.416 174.900 0.290 0.000 1.306 35 G CA -1.096 44.096 45.100 0.154 0.000 0.836 35 G HN 0.386 nan 8.290 nan 0.000 0.517 36 R N 1.196 121.799 120.500 0.172 0.000 2.312 36 R HA 0.314 4.654 4.340 0.000 0.000 0.310 36 R C -1.988 174.351 176.300 0.064 0.000 1.064 36 R CA -1.674 54.498 56.100 0.120 0.000 0.983 36 R CB 2.432 32.746 30.300 0.023 0.000 1.139 36 R HN 0.234 nan 8.270 nan 0.000 0.536 37 P HA -0.193 nan 4.420 nan 0.000 0.216 37 P C 0.401 177.506 177.300 -0.326 0.000 1.150 37 P CA 1.504 64.425 63.100 -0.299 0.000 0.843 37 P CB 0.085 31.379 31.700 -0.677 0.000 0.787 38 Y N -0.422 119.881 120.300 0.004 0.000 2.511 38 Y HA 0.064 4.614 4.550 0.000 0.000 0.279 38 Y C 2.124 178.043 175.900 0.032 0.000 1.157 38 Y CA 0.490 58.603 58.100 0.021 0.000 1.300 38 Y CB -0.502 37.973 38.460 0.026 0.000 1.052 38 Y HN 0.080 nan 8.280 nan 0.000 0.529 39 E N -0.871 119.392 120.200 0.105 0.000 2.415 39 E HA 0.188 4.539 4.350 0.000 0.000 0.197 39 E C 1.316 177.965 176.600 0.082 0.000 1.007 39 E CA 0.485 56.941 56.400 0.093 0.000 0.890 39 E CB 0.424 30.184 29.700 0.101 0.000 0.891 39 E HN 0.377 nan 8.360 nan 0.000 0.496 40 G N 2.357 111.160 108.800 0.004 0.000 2.165 40 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 40 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 40 G C -0.431 174.527 174.900 0.097 0.000 1.035 40 G CA 0.400 45.531 45.100 0.052 0.000 0.744 40 G HN 0.519 nan 8.290 nan 0.000 0.501 41 H N -1.744 117.378 119.070 0.087 0.000 3.038 41 H HA 0.777 5.333 4.556 0.000 0.000 0.362 41 H C -0.591 174.708 175.328 -0.048 0.000 1.167 41 H CA -0.715 55.315 56.048 -0.030 0.000 1.197 41 H CB 1.320 31.115 29.762 0.055 0.000 1.840 41 H HN 0.408 nan 8.280 nan 0.000 0.540 42 N N 0.966 119.598 118.700 -0.113 0.000 2.710 42 N HA 0.441 5.181 4.740 0.000 0.000 0.257 42 N C -1.435 174.039 175.510 -0.060 0.000 1.327 42 N CA -0.392 52.571 53.050 -0.145 0.000 0.861 42 N CB 2.645 40.792 38.487 -0.567 0.000 1.532 42 N HN 0.893 nan 8.380 nan 0.000 0.499 43 T N -2.686 111.906 114.554 0.063 0.000 2.916 43 T HA 0.759 5.109 4.350 0.000 0.000 0.292 43 T C -0.803 173.926 174.700 0.048 0.000 1.055 43 T CA -0.789 61.386 62.100 0.126 0.000 1.009 43 T CB 1.658 70.642 68.868 0.194 0.000 1.118 43 T HN 0.654 nan 8.240 nan 0.000 0.497 44 V N 0.364 120.328 119.914 0.083 0.000 3.048 44 V HA 0.759 4.879 4.120 0.000 0.000 0.303 44 V C -1.735 174.368 176.094 0.014 0.000 1.214 44 V CA -0.922 61.377 62.300 -0.002 0.000 0.984 44 V CB 2.209 34.156 31.823 0.206 0.000 1.054 44 V HN 1.197 nan 8.190 nan 0.000 0.430 45 K N 5.807 126.174 120.400 -0.056 0.000 2.358 45 K HA 0.693 5.013 4.320 0.000 0.000 0.260 45 K C -1.759 174.800 176.600 -0.069 0.000 0.956 45 K CA -0.671 55.585 56.287 -0.052 0.000 0.834 45 K CB 1.332 33.798 32.500 -0.057 0.000 1.102 45 K HN 0.554 nan 8.250 nan 0.000 0.431 46 L N 3.058 124.234 121.223 -0.079 0.000 2.330 46 L HA 0.576 4.916 4.340 0.000 0.000 0.271 46 L C -0.700 176.140 176.870 -0.050 0.000 1.013 46 L CA -0.921 53.872 54.840 -0.078 0.000 0.816 46 L CB 1.358 43.382 42.059 -0.057 0.000 1.287 46 L HN 0.577 nan 8.230 nan 0.000 0.435 47 K N 0.612 121.019 120.400 0.011 0.000 2.471 47 K HA 0.505 4.825 4.320 0.000 0.000 0.252 47 K C -1.026 175.639 176.600 0.108 0.000 0.938 47 K CA -0.474 55.830 56.287 0.028 0.000 0.796 47 K CB 2.140 34.650 32.500 0.016 0.000 1.161 47 K HN 0.223 nan 8.250 nan 0.000 0.425 48 V N 3.490 123.484 119.914 0.134 0.000 2.439 48 V HA 0.040 4.160 4.120 0.000 0.000 0.271 48 V C 1.213 177.391 176.094 0.141 0.000 1.040 48 V CA 0.383 62.801 62.300 0.197 0.000 1.002 48 V CB 0.527 32.469 31.823 0.200 0.000 1.000 48 V HN 1.012 nan 8.190 nan 0.000 0.477 49 T N 1.206 115.849 114.554 0.149 0.000 3.037 49 T HA 0.221 4.571 4.350 0.000 0.000 0.251 49 T C 0.544 175.308 174.700 0.106 0.000 1.079 49 T CA 0.061 62.225 62.100 0.107 0.000 1.067 49 T CB 0.417 69.340 68.868 0.091 0.000 0.948 49 T HN 0.386 nan 8.240 nan 0.000 0.496 50 K N -0.066 120.419 120.400 0.142 0.000 2.557 50 K HA 0.492 4.812 4.320 0.000 0.000 0.261 50 K C 0.351 177.063 176.600 0.186 0.000 0.932 50 K CA 0.133 56.496 56.287 0.127 0.000 0.829 50 K CB 1.743 34.299 32.500 0.092 0.000 1.358 50 K HN 0.247 nan 8.250 nan 0.000 0.430 51 G N 1.347 110.238 108.800 0.152 0.000 2.143 51 G HA2 -0.241 3.719 3.960 0.000 0.000 0.249 51 G HA3 -0.241 3.719 3.960 0.000 0.000 0.249 51 G C 0.509 175.589 174.900 0.300 0.000 0.981 51 G CA 0.205 45.426 45.100 0.203 0.000 0.665 51 G HN 0.853 nan 8.290 nan 0.000 0.528 52 G N 0.552 109.463 108.800 0.186 0.000 2.414 52 G HA2 0.559 4.519 3.960 0.000 0.000 0.236 52 G HA3 0.559 4.519 3.960 0.000 0.000 0.236 52 G C -1.323 173.628 174.900 0.086 0.000 1.293 52 G CA 0.375 45.548 45.100 0.123 0.000 0.869 52 G HN 0.993 nan 8.290 nan 0.000 0.556 53 P HA -0.136 nan 4.420 nan 0.000 0.015 53 P C 0.019 177.236 177.300 -0.137 0.000 0.878 53 P CA 0.050 63.127 63.100 -0.039 0.000 1.035 53 P CB -0.708 30.978 31.700 -0.025 0.000 1.908 54 L N 3.979 125.048 121.223 -0.256 0.000 2.485 54 L HA 0.142 4.482 4.340 0.000 0.000 0.275 54 L C -0.820 175.659 176.870 -0.652 0.000 1.207 54 L CA -1.113 53.358 54.840 -0.615 0.000 0.855 54 L CB 0.234 41.678 42.059 -1.024 0.000 1.114 54 L HN 0.220 nan 8.230 nan 0.000 0.485 55 P HA 0.139 nan 4.420 nan 0.000 0.254 55 P C -0.857 176.287 177.300 -0.260 0.000 1.494 55 P CA 0.154 63.012 63.100 -0.402 0.000 0.961 55 P CB -0.152 31.349 31.700 -0.331 0.000 1.493 56 F N -2.959 116.801 119.950 -0.317 0.000 2.685 56 F HA 0.785 5.312 4.527 0.000 0.000 0.315 56 F C -0.737 174.872 175.800 -0.318 0.000 1.126 56 F CA -2.524 55.281 58.000 -0.325 0.000 0.950 56 F CB 0.335 39.105 39.000 -0.384 0.000 1.360 56 F HN -0.215 nan 8.300 nan 0.000 0.469 57 A N 2.760 125.567 122.820 -0.022 0.000 2.553 57 A HA -0.012 4.308 4.320 0.000 0.000 0.258 57 A C 0.865 178.450 177.584 0.003 0.000 1.069 57 A CA 0.075 52.050 52.037 -0.104 0.000 0.767 57 A CB -0.571 18.361 19.000 -0.113 0.000 0.997 57 A HN 1.049 nan 8.150 nan 0.000 0.512 58 W N 3.144 124.262 121.300 -0.304 0.000 2.342 58 W HA -0.186 4.474 4.660 0.000 0.000 0.297 58 W C 0.513 177.090 176.519 0.097 0.000 1.213 58 W CA 2.080 59.345 57.345 -0.133 0.000 1.251 58 W CB -0.180 29.183 29.460 -0.161 0.000 1.136 58 W HN 0.838 nan 8.180 nan 0.000 0.526 59 D N 1.238 121.740 120.400 0.169 0.000 2.239 59 D HA -0.248 4.392 4.640 0.000 0.000 0.202 59 D C 1.974 178.462 176.300 0.314 0.000 0.993 59 D CA 2.227 56.346 54.000 0.199 0.000 0.874 59 D CB -0.606 40.132 40.800 -0.104 0.000 0.922 59 D HN 0.524 nan 8.370 nan 0.000 0.464 60 I N -2.404 118.289 120.570 0.205 0.000 2.830 60 I HA -0.103 4.067 4.170 0.000 0.000 0.263 60 I C 1.910 178.192 176.117 0.276 0.000 1.230 60 I CA 0.782 62.329 61.300 0.412 0.000 1.480 60 I CB -0.232 37.944 38.000 0.293 0.000 1.095 60 I HN -0.103 nan 8.210 nan 0.000 0.455 61 L N 1.149 122.303 121.223 -0.116 0.000 2.354 61 L HA 0.014 4.354 4.340 0.000 0.000 0.212 61 L C 2.906 179.619 176.870 -0.262 0.000 1.091 61 L CA 0.879 55.467 54.840 -0.420 0.000 0.828 61 L CB -0.559 41.031 42.059 -0.782 0.000 0.973 61 L HN 0.389 nan 8.230 nan 0.000 0.461 62 S N 1.074 116.798 115.700 0.040 0.000 2.381 62 S HA -0.144 4.326 4.470 0.000 0.000 0.230 62 S C -0.653 174.134 174.600 0.311 0.000 1.052 62 S CA 1.323 59.774 58.200 0.418 0.000 1.068 62 S CB -2.080 61.526 63.200 0.677 0.000 0.918 62 S HN 0.253 nan 8.310 nan 0.000 0.448 63 P HA 0.122 nan 4.420 nan 0.000 0.242 63 P C 0.667 177.986 177.300 0.033 0.000 1.197 63 P CA 0.575 63.718 63.100 0.071 0.000 0.765 63 P CB -0.071 31.655 31.700 0.044 0.000 0.936 64 Q N -1.535 118.231 119.800 -0.057 0.000 2.319 64 Q HA 0.203 4.543 4.340 0.000 0.000 0.202 64 Q C 0.549 176.523 176.000 -0.043 0.000 0.896 64 Q CA 0.200 56.019 55.803 0.026 0.000 0.942 64 Q CB -0.125 28.550 28.738 -0.106 0.000 1.083 64 Q HN 0.333 nan 8.270 nan 0.000 0.510 70 K N 0.853 121.179 120.400 -0.124 0.000 2.442 70 K HA 0.041 4.361 4.320 0.000 0.000 0.199 70 K C 1.736 178.251 176.600 -0.143 0.000 1.044 70 K CA 1.004 57.196 56.287 -0.158 0.000 0.941 70 K CB -0.524 31.764 32.500 -0.353 0.000 0.759 70 K HN 0.526 nan 8.250 nan 0.000 0.472 71 V N 0.523 120.374 119.914 -0.106 0.000 3.078 71 V HA -0.188 3.932 4.120 0.000 0.000 0.265 71 V C 0.911 176.768 176.094 -0.395 0.000 1.122 71 V CA 1.218 63.338 62.300 -0.300 0.000 1.141 71 V CB -0.499 30.997 31.823 -0.544 0.000 0.735 71 V HN 0.209 nan 8.190 nan 0.000 0.498 72 Y N -0.721 119.436 120.300 -0.238 0.000 2.466 72 Y HA 0.308 4.859 4.550 0.000 0.000 0.272 72 Y C 1.038 176.855 175.900 -0.138 0.000 1.169 72 Y CA -0.248 57.741 58.100 -0.185 0.000 1.285 72 Y CB 0.018 38.401 38.460 -0.129 0.000 1.078 72 Y HN 0.019 nan 8.280 nan 0.000 0.523 73 V N 2.280 122.197 119.914 0.006 0.000 2.521 73 V HA -0.062 4.058 4.120 0.000 0.000 0.286 73 V C 0.449 176.581 176.094 0.065 0.000 1.034 73 V CA -0.707 61.600 62.300 0.011 0.000 1.045 73 V CB 0.730 32.555 31.823 0.002 0.000 0.974 73 V HN 0.167 nan 8.190 nan 0.000 0.480 74 K N 6.007 126.407 120.400 -0.000 0.000 2.383 74 K HA 0.160 4.480 4.320 0.000 0.000 0.286 74 K C -0.375 176.190 176.600 -0.058 0.000 1.051 74 K CA -0.203 56.103 56.287 0.031 0.000 0.974 74 K CB 0.216 32.742 32.500 0.044 0.000 0.968 74 K HN 0.785 nan 8.250 nan 0.000 0.475 75 H N 4.389 123.452 119.070 -0.011 0.000 2.469 75 H HA 0.304 4.860 4.556 0.000 0.000 0.342 75 H C -2.057 173.257 175.328 -0.023 0.000 1.115 75 H CA -1.901 54.122 56.048 -0.042 0.000 1.204 75 H CB 1.734 31.445 29.762 -0.085 0.000 1.492 75 H HN 0.626 nan 8.280 nan 0.000 0.499 76 P HA 0.068 nan 4.420 nan 0.000 0.274 76 P C 0.471 177.795 177.300 0.041 0.000 1.246 76 P CA -0.278 62.836 63.100 0.025 0.000 0.795 76 P CB 0.715 32.404 31.700 -0.017 0.000 1.006 77 A N 1.593 124.442 122.820 0.047 0.000 2.019 77 A HA -0.163 4.157 4.320 0.000 0.000 0.219 77 A C 1.413 179.017 177.584 0.033 0.000 1.164 77 A CA 1.740 53.802 52.037 0.041 0.000 0.644 77 A CB -1.041 17.982 19.000 0.038 0.000 0.805 77 A HN 0.672 nan 8.150 nan 0.000 0.449 78 D N -0.698 119.729 120.400 0.046 0.000 2.328 78 D HA 0.100 4.740 4.640 0.000 0.000 0.226 78 D C 0.172 176.493 176.300 0.034 0.000 1.066 78 D CA 0.054 54.093 54.000 0.066 0.000 0.861 78 D CB -0.254 40.627 40.800 0.135 0.000 0.912 78 D HN 0.434 nan 8.370 nan 0.000 0.521 79 I N 1.374 121.919 120.570 -0.043 0.000 2.411 79 I HA 0.236 4.406 4.170 0.000 0.000 0.284 79 I C -2.448 173.588 176.117 -0.135 0.000 1.012 79 I CA -2.475 58.733 61.300 -0.152 0.000 1.119 79 I CB 2.000 39.782 38.000 -0.362 0.000 1.261 79 I HN -0.379 nan 8.210 nan 0.000 0.448 80 P HA -0.074 nan 4.420 nan 0.000 0.261 80 P C -0.426 176.730 177.300 -0.241 0.000 1.183 80 P CA 0.079 63.103 63.100 -0.127 0.000 0.761 80 P CB 0.442 32.102 31.700 -0.068 0.000 0.785 81 D N 2.876 123.106 120.400 -0.285 0.000 2.619 81 D HA -0.017 4.623 4.640 0.000 0.000 0.224 81 D C 1.082 177.197 176.300 -0.307 0.000 1.133 81 D CA -0.450 53.232 54.000 -0.530 0.000 1.017 81 D CB -0.495 40.036 40.800 -0.449 0.000 1.077 81 D HN 0.292 nan 8.370 nan 0.000 0.503 82 Y N 3.095 123.168 120.300 -0.379 0.000 2.030 82 Y HA -0.369 4.181 4.550 0.000 0.000 0.272 82 Y C 1.857 177.567 175.900 -0.316 0.000 1.185 82 Y CA 2.139 60.072 58.100 -0.280 0.000 1.120 82 Y CB 0.132 38.442 38.460 -0.250 0.000 0.955 82 Y HN 0.176 nan 8.280 nan 0.000 0.495 83 K N -0.014 120.143 120.400 -0.406 0.000 2.032 83 K HA -0.213 4.107 4.320 0.000 0.000 0.209 83 K C 2.134 178.596 176.600 -0.231 0.000 1.048 83 K CA 2.064 57.969 56.287 -0.635 0.000 0.927 83 K CB -0.245 31.714 32.500 -0.902 0.000 0.712 83 K HN 0.328 nan 8.250 nan 0.000 0.441 84 K N 0.868 121.161 120.400 -0.179 0.000 2.057 84 K HA -0.097 4.223 4.320 0.000 0.000 0.207 84 K C 2.147 178.796 176.600 0.081 0.000 1.049 84 K CA 1.131 57.413 56.287 -0.008 0.000 0.931 84 K CB -0.212 32.214 32.500 -0.123 0.000 0.714 84 K HN 0.114 nan 8.250 nan 0.000 0.440 85 L N 1.411 122.595 121.223 -0.064 0.000 2.191 85 L HA -0.181 4.159 4.340 0.000 0.000 0.212 85 L C 2.575 179.394 176.870 -0.085 0.000 1.103 85 L CA 1.263 56.066 54.840 -0.061 0.000 0.769 85 L CB -0.684 41.310 42.059 -0.107 0.000 0.908 85 L HN 0.273 nan 8.230 nan 0.000 0.438 86 S N -0.586 114.999 115.700 -0.192 0.000 2.442 86 S HA -0.095 4.375 4.470 0.000 0.000 0.236 86 S C 0.693 175.140 174.600 -0.254 0.000 1.007 86 S CA 0.206 58.237 58.200 -0.282 0.000 0.965 86 S CB -0.588 62.366 63.200 -0.410 0.000 0.773 86 S HN 0.133 nan 8.310 nan 0.000 0.504 87 F N 2.705 122.668 119.950 0.022 0.000 2.380 87 F HA 0.381 4.908 4.527 0.000 0.000 0.325 87 F C -0.966 174.856 175.800 0.038 0.000 1.136 87 F CA -2.141 55.904 58.000 0.075 0.000 1.171 87 F CB 0.422 39.511 39.000 0.149 0.000 1.230 87 F HN -0.062 nan 8.300 nan 0.000 0.554 88 P HA -0.085 nan 4.420 nan 0.000 0.229 88 P C 0.799 178.183 177.300 0.139 0.000 1.160 88 P CA 1.099 64.366 63.100 0.278 0.000 0.777 88 P CB 0.228 32.020 31.700 0.154 0.000 0.814 89 E N 0.373 120.554 120.200 -0.032 0.000 2.049 89 E HA 0.094 4.444 4.350 0.000 0.000 0.198 89 E C 1.435 177.863 176.600 -0.287 0.000 1.007 89 E CA 1.768 58.100 56.400 -0.113 0.000 0.809 89 E CB -0.905 28.728 29.700 -0.112 0.000 0.749 89 E HN 0.367 nan 8.360 nan 0.000 0.450 90 G N -1.031 107.353 108.800 -0.693 0.000 2.466 90 G HA2 0.064 4.024 3.960 0.000 0.000 0.316 90 G HA3 0.064 4.024 3.960 0.000 0.000 0.316 90 G C -0.734 173.940 174.900 -0.377 0.000 1.270 90 G CA -0.556 43.906 45.100 -1.062 0.000 0.982 90 G HN 0.450 nan 8.290 nan 0.000 0.506 91 F N -1.957 117.769 119.950 -0.373 0.000 2.711 91 F HA 0.904 5.431 4.527 0.000 0.000 0.313 91 F C -0.613 175.184 175.800 -0.005 0.000 1.141 91 F CA -1.397 56.510 58.000 -0.155 0.000 0.941 91 F CB 1.313 40.241 39.000 -0.120 0.000 1.349 91 F HN 0.624 nan 8.300 nan 0.000 0.464 92 K N 1.460 121.898 120.400 0.064 0.000 2.221 92 K HA 0.491 4.811 4.320 0.000 0.000 0.243 92 K C -1.708 175.049 176.600 0.261 0.000 0.968 92 K CA -0.810 55.453 56.287 -0.041 0.000 0.846 92 K CB 2.401 34.880 32.500 -0.034 0.000 1.141 92 K HN 0.823 nan 8.250 nan 0.000 0.434 93 W N 1.244 122.539 121.300 -0.009 0.000 3.138 93 W HA 0.521 5.181 4.660 0.000 0.000 0.331 93 W C -1.309 175.151 176.519 -0.098 0.000 1.166 93 W CA -0.568 56.789 57.345 0.019 0.000 1.212 93 W CB 1.048 30.625 29.460 0.196 0.000 1.399 93 W HN 0.543 nan 8.180 nan 0.000 0.514 94 E N 2.320 122.616 120.200 0.160 0.000 2.369 94 E HA 0.663 5.013 4.350 0.000 0.000 0.270 94 E C -1.272 175.384 176.600 0.094 0.000 0.909 94 E CA -1.161 55.240 56.400 0.001 0.000 0.775 94 E CB 3.748 33.396 29.700 -0.087 0.000 1.270 94 E HN 0.473 nan 8.360 nan 0.000 0.445 95 R N 0.911 121.419 120.500 0.013 0.000 2.663 95 R HA 0.538 4.878 4.340 0.000 0.000 0.267 95 R C -1.855 174.357 176.300 -0.146 0.000 1.038 95 R CA -0.460 55.616 56.100 -0.040 0.000 0.886 95 R CB 1.491 31.846 30.300 0.092 0.000 1.249 95 R HN 0.348 nan 8.270 nan 0.000 0.463 99 F N 1.542 121.447 119.950 -0.075 0.000 2.384 99 F HA 0.191 4.718 4.527 0.000 0.000 0.338 99 F C 2.203 177.956 175.800 -0.079 0.000 1.103 99 F CA -0.645 57.291 58.000 -0.107 0.000 1.157 99 F CB 1.100 40.076 39.000 -0.040 0.000 1.167 99 F HN 0.498 nan 8.300 nan 0.000 0.529 100 E N 0.255 120.493 120.200 0.063 0.000 2.219 100 E HA -0.260 4.090 4.350 0.000 0.000 0.198 100 E C 0.522 177.223 176.600 0.168 0.000 0.998 100 E CA 1.760 58.220 56.400 0.100 0.000 0.818 100 E CB -0.401 29.353 29.700 0.089 0.000 0.741 100 E HN 0.694 nan 8.360 nan 0.000 0.477 101 D N -0.802 119.764 120.400 0.278 0.000 2.358 101 D HA 0.156 4.797 4.640 0.000 0.000 0.224 101 D C 1.242 177.607 176.300 0.108 0.000 1.123 101 D CA 0.355 54.488 54.000 0.222 0.000 0.833 101 D CB 0.586 41.557 40.800 0.286 0.000 0.946 101 D HN 0.367 nan 8.370 nan 0.000 0.505 102 G N -0.586 108.252 108.800 0.064 0.000 2.279 102 G HA2 -0.184 3.776 3.960 0.000 0.000 0.223 102 G HA3 -0.184 3.776 3.960 0.000 0.000 0.223 102 G C 0.776 175.576 174.900 -0.167 0.000 1.015 102 G CA -0.129 44.953 45.100 -0.030 0.000 0.621 102 G HN 0.784 nan 8.290 nan 0.000 0.506 103 G N -0.222 108.373 108.800 -0.342 0.000 2.391 103 G HA2 0.517 4.477 3.960 0.000 0.000 0.234 103 G HA3 0.517 4.477 3.960 0.000 0.000 0.234 103 G C -0.242 174.378 174.900 -0.467 0.000 1.284 103 G CA 0.871 45.337 45.100 -1.056 0.000 0.873 103 G HN 1.231 nan 8.290 nan 0.000 0.549 104 V N 2.248 121.885 119.914 -0.462 0.000 2.733 104 V HA 0.487 4.607 4.120 0.000 0.000 0.306 104 V C -0.349 175.701 176.094 -0.073 0.000 1.084 104 V CA -0.686 61.545 62.300 -0.116 0.000 0.905 104 V CB 2.019 33.771 31.823 -0.118 0.000 1.010 104 V HN 0.622 nan 8.190 nan 0.000 0.424 105 V N 3.196 123.104 119.914 -0.010 0.000 2.735 105 V HA 0.779 4.899 4.120 0.000 0.000 0.310 105 V C -0.040 175.890 176.094 -0.275 0.000 1.061 105 V CA -0.408 61.792 62.300 -0.167 0.000 0.913 105 V CB 2.640 34.365 31.823 -0.164 0.000 1.005 105 V HN 1.045 nan 8.190 nan 0.000 0.428 106 T N 1.293 115.637 114.554 -0.349 0.000 2.863 106 T HA 0.870 5.220 4.350 0.000 0.000 0.285 106 T C -0.939 173.538 174.700 -0.371 0.000 1.009 106 T CA -0.708 61.215 62.100 -0.294 0.000 0.989 106 T CB 1.752 70.500 68.868 -0.199 0.000 1.004 106 T HN 0.401 nan 8.240 nan 0.000 0.455 107 V N 1.479 121.220 119.914 -0.288 0.000 2.789 107 V HA 0.833 4.953 4.120 0.000 0.000 0.311 107 V C -0.072 175.833 176.094 -0.315 0.000 1.073 107 V CA -0.797 61.333 62.300 -0.283 0.000 0.921 107 V CB 2.025 33.734 31.823 -0.189 0.000 1.009 107 V HN 1.153 nan 8.190 nan 0.000 0.426 108 T N 3.274 117.599 114.554 -0.381 0.000 2.921 108 T HA 0.525 4.875 4.350 0.000 0.000 0.297 108 T C -1.260 173.101 174.700 -0.564 0.000 1.013 108 T CA -0.334 61.520 62.100 -0.411 0.000 0.990 108 T CB 1.557 70.273 68.868 -0.253 0.000 1.023 108 T HN 0.766 nan 8.240 nan 0.000 0.447 109 Q N 2.998 122.336 119.800 -0.771 0.000 2.421 109 Q HA 0.370 4.710 4.340 0.000 0.000 0.280 109 Q C -1.961 173.711 176.000 -0.547 0.000 1.085 109 Q CA -0.605 54.707 55.803 -0.819 0.000 0.807 109 Q CB 2.522 30.230 28.738 -1.717 0.000 1.405 109 Q HN 0.807 nan 8.270 nan 0.000 0.419 110 D N 1.147 121.337 120.400 -0.349 0.000 2.492 110 D HA 0.387 5.027 4.640 0.000 0.000 0.248 110 D C -1.337 174.873 176.300 -0.151 0.000 1.101 110 D CA -0.139 53.722 54.000 -0.231 0.000 0.840 110 D CB 1.581 42.303 40.800 -0.130 0.000 1.209 110 D HN 0.345 nan 8.370 nan 0.000 0.524 111 S N 1.653 117.207 115.700 -0.243 0.000 2.456 111 S HA 0.540 5.010 4.470 0.000 0.000 0.316 111 S C -0.178 174.474 174.600 0.086 0.000 1.089 111 S CA -0.646 57.539 58.200 -0.024 0.000 1.101 111 S CB 1.446 64.442 63.200 -0.341 0.000 0.995 111 S HN 0.576 nan 8.310 nan 0.000 0.468 112 S N 2.579 118.451 115.700 0.287 0.000 2.811 112 S HA 0.854 5.324 4.470 0.000 0.000 0.311 112 S C -1.356 173.539 174.600 0.490 0.000 1.152 112 S CA -0.893 57.489 58.200 0.304 0.000 0.864 112 S CB 1.125 64.407 63.200 0.137 0.000 1.226 112 S HN 0.458 nan 8.310 nan 0.000 0.541 113 L N 0.784 122.229 121.223 0.370 0.000 2.409 113 L HA 0.703 5.043 4.340 0.000 0.000 0.272 113 L C -0.993 175.942 176.870 0.109 0.000 0.980 113 L CA 0.001 54.989 54.840 0.246 0.000 0.826 113 L CB 1.621 43.861 42.059 0.302 0.000 1.268 113 L HN 0.976 nan 8.230 nan 0.000 0.407 114 Q N 3.043 122.866 119.800 0.039 0.000 2.320 114 Q HA 0.352 4.692 4.340 0.000 0.000 0.272 114 Q C -1.166 174.827 176.000 -0.012 0.000 1.023 114 Q CA -0.482 55.333 55.803 0.021 0.000 0.855 114 Q CB 1.764 30.523 28.738 0.036 0.000 1.367 114 Q HN 0.777 nan 8.270 nan 0.000 0.406 115 D N 2.301 122.694 120.400 -0.013 0.000 2.837 115 D HA -0.212 4.428 4.640 0.000 0.000 0.230 115 D C 0.623 176.895 176.300 -0.047 0.000 1.152 115 D CA 1.721 55.709 54.000 -0.021 0.000 0.736 115 D CB -1.388 39.406 40.800 -0.011 0.000 1.084 115 D HN 1.107 nan 8.370 nan 0.000 0.429 116 G N -0.675 108.081 108.800 -0.073 0.000 2.168 116 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 116 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 116 G C 0.573 175.343 174.900 -0.217 0.000 0.977 116 G CA 0.997 46.021 45.100 -0.127 0.000 0.659 116 G HN 1.287 nan 8.290 nan 0.000 0.533 117 C N -0.486 118.702 119.300 -0.187 0.000 2.634 117 C HA 0.850 5.310 4.460 0.000 0.000 0.313 117 C C 0.626 175.499 174.990 -0.195 0.000 1.198 117 C CA -2.038 56.841 59.018 -0.232 0.000 1.605 117 C CB 0.511 28.184 27.740 -0.112 0.000 2.196 117 C HN 0.410 nan 8.230 nan 0.000 0.486 118 F N 2.905 122.805 119.950 -0.084 0.000 2.518 118 F HA 0.483 5.010 4.527 0.000 0.000 0.359 118 F C 0.485 176.179 175.800 -0.176 0.000 1.118 118 F CA -0.046 57.874 58.000 -0.133 0.000 1.287 118 F CB 0.525 39.378 39.000 -0.245 0.000 1.132 118 F HN 0.372 nan 8.300 nan 0.000 0.587 119 I N 3.583 124.218 120.570 0.110 0.000 2.418 119 I HA 0.242 4.412 4.170 0.000 0.000 0.287 119 I C -1.114 175.116 176.117 0.188 0.000 1.008 119 I CA -0.559 60.785 61.300 0.075 0.000 1.104 119 I CB 0.832 38.898 38.000 0.109 0.000 1.264 119 I HN 0.268 nan 8.210 nan 0.000 0.438 120 Y N 5.380 125.798 120.300 0.197 0.000 2.335 120 Y HA 0.574 5.124 4.550 0.000 0.000 0.338 120 Y C -0.104 175.857 175.900 0.101 0.000 0.977 120 Y CA -1.687 56.491 58.100 0.130 0.000 1.114 120 Y CB 1.450 40.022 38.460 0.186 0.000 1.182 120 Y HN 0.385 nan 8.280 nan 0.000 0.463 121 K N 3.364 123.870 120.400 0.176 0.000 2.413 121 K HA 0.746 5.066 4.320 0.000 0.000 0.257 121 K C -1.393 175.188 176.600 -0.032 0.000 0.946 121 K CA -0.810 55.524 56.287 0.077 0.000 0.823 121 K CB 2.337 34.856 32.500 0.032 0.000 1.109 121 K HN 0.308 nan 8.250 nan 0.000 0.427 122 V N 2.115 122.026 119.914 -0.004 0.000 2.680 122 V HA 0.440 4.560 4.120 0.000 0.000 0.309 122 V C -0.728 175.324 176.094 -0.070 0.000 1.052 122 V CA -1.029 61.208 62.300 -0.105 0.000 0.908 122 V CB 1.821 33.617 31.823 -0.045 0.000 1.001 122 V HN 0.602 nan 8.190 nan 0.000 0.431 123 K N 2.958 123.286 120.400 -0.119 0.000 2.345 123 K HA 0.686 5.006 4.320 0.000 0.000 0.255 123 K C -1.416 175.172 176.600 -0.019 0.000 0.934 123 K CA -0.257 55.987 56.287 -0.071 0.000 0.801 123 K CB 1.920 34.362 32.500 -0.096 0.000 1.137 123 K HN 0.600 nan 8.250 nan 0.000 0.424 124 F N 3.739 123.595 119.950 -0.156 0.000 2.547 124 F HA 0.614 5.141 4.527 0.000 0.000 0.316 124 F C -1.137 174.613 175.800 -0.084 0.000 1.121 124 F CA -0.854 57.080 58.000 -0.111 0.000 0.911 124 F CB 0.997 39.958 39.000 -0.065 0.000 1.179 124 F HN 0.372 nan 8.300 nan 0.000 0.443 125 I N 5.111 125.546 120.570 -0.226 0.000 2.447 125 I HA 0.493 4.663 4.170 0.000 0.000 0.287 125 I C -0.249 175.749 176.117 -0.198 0.000 1.023 125 I CA -0.715 60.524 61.300 -0.102 0.000 1.083 125 I CB 1.902 39.847 38.000 -0.091 0.000 1.245 125 I HN 0.748 nan 8.210 nan 0.000 0.434 126 G N 5.889 114.716 108.800 0.045 0.000 2.530 126 G HA2 0.696 4.656 3.960 0.000 0.000 0.316 126 G HA3 0.696 4.656 3.960 0.000 0.000 0.316 126 G C -0.906 174.113 174.900 0.198 0.000 1.298 126 G CA -0.499 44.701 45.100 0.166 0.000 0.948 126 G HN 0.491 nan 8.290 nan 0.000 0.486 127 V N 0.278 120.234 119.914 0.070 0.000 3.160 127 V HA 0.778 4.898 4.120 0.000 0.000 0.310 127 V C 0.466 176.432 176.094 -0.214 0.000 1.181 127 V CA -1.016 61.283 62.300 -0.003 0.000 1.047 127 V CB 1.767 33.570 31.823 -0.034 0.000 1.068 127 V HN 0.846 nan 8.190 nan 0.000 0.441 128 N N -0.405 118.229 118.700 -0.111 0.000 2.741 128 N HA -0.202 4.539 4.740 0.000 0.000 0.251 128 N C -0.798 174.570 175.510 -0.237 0.000 1.112 128 N CA 1.039 53.995 53.050 -0.157 0.000 0.750 128 N CB -1.574 36.808 38.487 -0.175 0.000 1.119 128 N HN 0.751 nan 8.380 nan 0.000 0.561 129 F N 0.973 120.890 119.950 -0.054 0.000 2.438 129 F HA 0.337 4.865 4.527 0.000 0.000 0.356 129 F C -1.268 174.503 175.800 -0.049 0.000 1.099 129 F CA -1.568 56.386 58.000 -0.076 0.000 1.185 129 F CB 0.553 39.468 39.000 -0.141 0.000 1.115 129 F HN -0.051 nan 8.300 nan 0.000 0.526 130 P HA -0.003 nan 4.420 nan 0.000 0.268 130 P C 0.590 177.922 177.300 0.054 0.000 1.204 130 P CA 0.056 63.195 63.100 0.065 0.000 0.768 130 P CB 0.928 32.654 31.700 0.043 0.000 0.842 131 S N 1.573 117.294 115.700 0.035 0.000 2.400 131 S HA -0.195 4.275 4.470 0.000 0.000 0.232 131 S C 1.099 175.696 174.600 -0.005 0.000 1.025 131 S CA 1.537 59.748 58.200 0.018 0.000 0.993 131 S CB -0.759 62.451 63.200 0.016 0.000 0.808 131 S HN 0.599 nan 8.310 nan 0.000 0.478 132 D N 0.985 121.380 120.400 -0.008 0.000 2.363 132 D HA 0.244 4.885 4.640 0.000 0.000 0.214 132 D C 0.875 177.147 176.300 -0.047 0.000 1.093 132 D CA 0.107 54.092 54.000 -0.026 0.000 0.837 132 D CB -0.433 40.357 40.800 -0.017 0.000 0.948 132 D HN 0.453 nan 8.370 nan 0.000 0.507 133 G N 1.659 110.428 108.800 -0.052 0.000 2.588 133 G HA2 0.293 4.253 3.960 0.000 0.000 0.281 133 G HA3 0.293 4.253 3.960 0.000 0.000 0.281 133 G C -1.486 173.295 174.900 -0.198 0.000 1.236 133 G CA -0.986 44.046 45.100 -0.112 0.000 0.969 133 G HN -0.126 nan 8.290 nan 0.000 0.504 134 P HA -0.053 nan 4.420 nan 0.000 0.218 134 P C 1.184 178.287 177.300 -0.328 0.000 1.149 134 P CA 0.297 63.167 63.100 -0.383 0.000 0.817 134 P CB -0.004 31.342 31.700 -0.590 0.000 0.785 138 K N 1.191 121.499 120.400 -0.153 0.000 3.150 138 K HA -0.196 4.124 4.320 0.000 0.000 0.267 138 K C 0.223 176.731 176.600 -0.153 0.000 1.028 138 K CA 0.821 57.003 56.287 -0.176 0.000 0.753 138 K CB -0.933 31.451 32.500 -0.192 0.000 1.288 138 K HN 0.187 nan 8.250 nan 0.000 0.473 139 K N 0.225 120.534 120.400 -0.151 0.000 2.373 139 K HA 0.008 4.328 4.320 0.000 0.000 0.202 139 K C 0.997 177.527 176.600 -0.116 0.000 1.025 139 K CA 0.498 56.711 56.287 -0.124 0.000 1.115 139 K CB 0.648 33.073 32.500 -0.125 0.000 0.858 139 K HN 0.492 nan 8.250 nan 0.000 0.525 143 W N 0.526 121.929 121.300 0.172 0.000 2.375 143 W HA 0.590 5.250 4.660 0.000 0.000 0.336 143 W C 0.616 177.206 176.519 0.118 0.000 1.160 143 W CA -0.513 56.918 57.345 0.144 0.000 1.266 143 W CB 1.014 30.538 29.460 0.108 0.000 1.195 143 W HN 0.273 nan 8.180 nan 0.000 0.599 144 E N 0.994 121.421 120.200 0.377 0.000 2.349 144 E HA 0.376 4.726 4.350 0.000 0.000 0.262 144 E C 0.068 176.774 176.600 0.178 0.000 1.088 144 E CA -0.312 56.231 56.400 0.239 0.000 0.899 144 E CB 0.960 30.772 29.700 0.185 0.000 1.044 144 E HN 0.482 nan 8.360 nan 0.000 0.420 145 A N 1.657 124.544 122.820 0.112 0.000 2.466 145 A HA 0.276 4.596 4.320 0.000 0.000 0.238 145 A C 0.400 177.981 177.584 -0.005 0.000 1.074 145 A CA 0.247 52.315 52.037 0.051 0.000 0.774 145 A CB 0.084 19.108 19.000 0.040 0.000 1.015 145 A HN 0.594 nan 8.150 nan 0.000 0.498 146 S N -0.044 115.615 115.700 -0.068 0.000 2.704 146 S HA 0.860 5.330 4.470 0.000 0.000 0.296 146 S C -0.570 173.960 174.600 -0.117 0.000 1.138 146 S CA -0.502 57.628 58.200 -0.117 0.000 0.875 146 S CB 1.843 64.906 63.200 -0.228 0.000 1.151 146 S HN 0.817 nan 8.310 nan 0.000 0.500 147 T N 1.143 115.630 114.554 -0.113 0.000 2.949 147 T HA 0.439 4.789 4.350 0.000 0.000 0.300 147 T C -1.199 173.465 174.700 -0.060 0.000 0.988 147 T CA -0.467 61.587 62.100 -0.075 0.000 0.993 147 T CB 1.275 70.105 68.868 -0.063 0.000 0.984 147 T HN 0.721 nan 8.240 nan 0.000 0.442 148 E N 2.500 122.641 120.200 -0.098 0.000 2.216 148 E HA 0.375 4.725 4.350 0.000 0.000 0.279 148 E C -0.286 176.196 176.600 -0.197 0.000 0.997 148 E CA -0.932 55.373 56.400 -0.159 0.000 0.817 148 E CB 0.824 30.390 29.700 -0.223 0.000 1.096 148 E HN 0.265 nan 8.360 nan 0.000 0.393 149 R N 5.133 125.474 120.500 -0.264 0.000 2.229 149 R HA 0.302 4.642 4.340 0.000 0.000 0.332 149 R C -1.486 174.486 176.300 -0.547 0.000 0.989 149 R CA -0.496 55.259 56.100 -0.576 0.000 0.842 149 R CB -0.101 30.006 30.300 -0.322 0.000 1.119 149 R HN 0.468 nan 8.270 nan 0.000 0.456 150 L N 5.703 126.443 121.223 -0.805 0.000 2.322 150 L HA 0.645 4.985 4.340 0.000 0.000 0.269 150 L C -0.810 175.805 176.870 -0.426 0.000 1.012 150 L CA -0.889 53.582 54.840 -0.615 0.000 0.815 150 L CB 1.505 43.097 42.059 -0.779 0.000 1.295 150 L HN 0.623 nan 8.230 nan 0.000 0.438 151 Y N -0.506 119.614 120.300 -0.301 0.000 2.620 151 Y HA 0.650 5.200 4.550 0.000 0.000 0.331 151 Y C -3.124 172.735 175.900 -0.068 0.000 1.173 151 Y CA -2.440 55.587 58.100 -0.122 0.000 1.076 151 Y CB 0.847 39.279 38.460 -0.046 0.000 1.336 151 Y HN 0.296 nan 8.280 nan 0.000 0.459 152 P HA 0.425 nan 4.420 nan 0.000 0.280 152 P C -1.164 176.163 177.300 0.045 0.000 1.244 152 P CA -0.182 62.877 63.100 -0.069 0.000 0.784 152 P CB 1.919 33.608 31.700 -0.020 0.000 0.913 153 R N 2.021 122.501 120.500 -0.034 0.000 2.604 153 R HA 0.260 4.600 4.340 0.000 0.000 0.270 153 R C -0.723 175.578 176.300 0.002 0.000 1.052 153 R CA -0.385 55.745 56.100 0.051 0.000 0.902 153 R CB 0.840 31.240 30.300 0.167 0.000 1.233 153 R HN 0.320 nan 8.270 nan 0.000 0.455 154 D N 2.387 122.801 120.400 0.022 0.000 2.792 154 D HA -0.181 4.459 4.640 0.000 0.000 0.231 154 D C 0.725 177.027 176.300 0.004 0.000 1.160 154 D CA 2.555 56.562 54.000 0.012 0.000 0.697 154 D CB -0.915 39.890 40.800 0.008 0.000 1.070 154 D HN 1.036 nan 8.370 nan 0.000 0.426 155 G N -2.582 106.218 108.800 0.000 0.000 2.184 155 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 155 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 155 G C 0.554 175.453 174.900 -0.002 0.000 0.975 155 G CA 1.173 46.278 45.100 0.008 0.000 0.642 155 G HN 1.424 nan 8.290 nan 0.000 0.536 156 V N -3.111 116.770 119.914 -0.055 0.000 3.145 156 V HA 0.942 5.062 4.120 0.000 0.000 0.311 156 V C 0.006 175.923 176.094 -0.295 0.000 1.238 156 V CA -1.216 61.018 62.300 -0.110 0.000 1.066 156 V CB 1.874 33.694 31.823 -0.005 0.000 1.144 156 V HN 0.848 nan 8.190 nan 0.000 0.465 157 L N 1.553 122.547 121.223 -0.382 0.000 2.317 157 L HA 0.723 5.063 4.340 0.000 0.000 0.281 157 L C -0.304 176.419 176.870 -0.246 0.000 1.024 157 L CA -0.095 54.512 54.840 -0.388 0.000 0.810 157 L CB 1.149 42.922 42.059 -0.477 0.000 1.240 157 L HN 0.848 nan 8.230 nan 0.000 0.427 158 K N 3.529 123.634 120.400 -0.492 0.000 2.435 158 K HA 0.892 5.212 4.320 0.000 0.000 0.251 158 K C -0.856 175.372 176.600 -0.620 0.000 0.954 158 K CA -0.960 54.982 56.287 -0.574 0.000 0.820 158 K CB 2.332 34.413 32.500 -0.698 0.000 1.292 158 K HN 0.791 nan 8.250 nan 0.000 0.436 159 G N 1.144 109.739 108.800 -0.341 0.000 2.720 159 G HA2 0.529 4.489 3.960 0.000 0.000 0.295 159 G HA3 0.529 4.489 3.960 0.000 0.000 0.295 159 G C -1.639 173.184 174.900 -0.128 0.000 1.437 159 G CA -0.501 44.468 45.100 -0.218 0.000 0.886 159 G HN 0.399 nan 8.290 nan 0.000 0.509 160 E N -0.433 119.705 120.200 -0.103 0.000 2.317 160 E HA 0.727 5.077 4.350 0.000 0.000 0.270 160 E C -0.567 175.933 176.600 -0.168 0.000 0.885 160 E CA -0.569 55.763 56.400 -0.114 0.000 0.760 160 E CB 2.804 32.443 29.700 -0.102 0.000 1.227 160 E HN 0.550 nan 8.360 nan 0.000 0.434 161 I N 0.250 120.699 120.570 -0.203 0.000 2.769 161 I HA 0.399 4.569 4.170 0.000 0.000 0.298 161 I C -0.815 175.115 176.117 -0.311 0.000 1.128 161 I CA -0.963 60.183 61.300 -0.257 0.000 1.031 161 I CB 2.063 39.847 38.000 -0.360 0.000 1.235 161 I HN 0.456 nan 8.210 nan 0.000 0.423 162 H N 4.012 123.009 119.070 -0.120 0.000 2.690 162 H HA 0.391 4.947 4.556 0.000 0.000 0.280 162 H C -0.723 174.527 175.328 -0.130 0.000 1.138 162 H CA -0.426 55.568 56.048 -0.091 0.000 1.241 162 H CB 0.869 30.598 29.762 -0.056 0.000 1.394 162 H HN 0.360 nan 8.280 nan 0.000 0.489 163 K N 1.596 121.959 120.400 -0.062 0.000 2.177 163 K HA 0.855 5.175 4.320 0.000 0.000 0.238 163 K C -0.755 175.945 176.600 0.167 0.000 1.015 163 K CA -1.032 55.217 56.287 -0.063 0.000 0.922 163 K CB 1.636 33.856 32.500 -0.468 0.000 1.127 163 K HN 0.520 nan 8.250 nan 0.000 0.469 164 A N 1.357 124.381 122.820 0.340 0.000 2.532 164 A HA 0.437 4.757 4.320 0.000 0.000 0.296 164 A C -1.559 176.245 177.584 0.367 0.000 1.058 164 A CA -0.720 51.501 52.037 0.306 0.000 0.729 164 A CB 0.723 19.794 19.000 0.119 0.000 1.285 164 A HN 0.537 nan 8.150 nan 0.000 0.396 165 L N 2.073 123.414 121.223 0.197 0.000 2.322 165 L HA 0.459 4.799 4.340 0.000 0.000 0.279 165 L C 0.250 177.204 176.870 0.139 0.000 1.036 165 L CA -0.648 54.184 54.840 -0.014 0.000 0.807 165 L CB 1.836 43.775 42.059 -0.199 0.000 1.226 165 L HN 0.733 nan 8.230 nan 0.000 0.433 166 K N 3.289 123.723 120.400 0.056 0.000 2.218 166 K HA 0.512 4.832 4.320 0.000 0.000 0.276 166 K C -0.933 175.633 176.600 -0.057 0.000 1.022 166 K CA -0.338 55.923 56.287 -0.044 0.000 0.946 166 K CB 0.977 33.454 32.500 -0.037 0.000 1.000 166 K HN 0.376 nan 8.250 nan 0.000 0.468 167 L N 2.795 123.962 121.223 -0.093 0.000 2.331 167 L HA 0.272 4.612 4.340 0.000 0.000 0.275 167 L C 1.215 178.046 176.870 -0.066 0.000 1.022 167 L CA -0.626 54.174 54.840 -0.066 0.000 0.812 167 L CB 1.484 43.513 42.059 -0.049 0.000 1.257 167 L HN 0.584 nan 8.230 nan 0.000 0.435 168 K N 0.339 120.706 120.400 -0.055 0.000 2.103 168 K HA -0.123 4.197 4.320 0.000 0.000 0.207 168 K C 0.242 176.819 176.600 -0.037 0.000 1.048 168 K CA 1.267 57.530 56.287 -0.041 0.000 0.930 168 K CB 0.067 32.544 32.500 -0.039 0.000 0.716 168 K HN 0.571 nan 8.250 nan 0.000 0.444 169 D N 0.525 120.901 120.400 -0.040 0.000 2.434 169 D HA 0.121 4.761 4.640 0.000 0.000 0.232 169 D C 0.420 176.700 176.300 -0.033 0.000 1.166 169 D CA 0.359 54.340 54.000 -0.032 0.000 0.830 169 D CB 0.124 40.908 40.800 -0.027 0.000 0.960 169 D HN 0.321 nan 8.370 nan 0.000 0.497 170 G N 0.007 108.777 108.800 -0.050 0.000 2.819 170 G HA2 0.240 4.201 3.960 0.000 0.000 0.682 170 G HA3 0.240 4.201 3.960 0.000 0.000 0.682 170 G C 0.372 175.226 174.900 -0.077 0.000 1.481 170 G CA -0.408 44.653 45.100 -0.066 0.000 0.904 170 G HN 0.798 nan 8.290 nan 0.000 0.563 171 G N 0.343 109.068 108.800 -0.124 0.000 2.728 171 G HA2 0.333 4.293 3.960 0.000 0.000 0.294 171 G HA3 0.333 4.293 3.960 0.000 0.000 0.294 171 G C -0.482 174.274 174.900 -0.239 0.000 1.342 171 G CA 0.411 45.459 45.100 -0.087 0.000 0.866 171 G HN 1.882 nan 8.290 nan 0.000 0.534 172 H N -1.453 117.671 119.070 0.090 0.000 2.865 172 H HA 0.544 5.100 4.556 0.000 0.000 0.372 172 H C -1.395 174.053 175.328 0.200 0.000 1.173 172 H CA -0.391 55.731 56.048 0.123 0.000 1.147 172 H CB 2.201 32.026 29.762 0.104 0.000 1.805 172 H HN 0.611 nan 8.280 nan 0.000 0.553 173 Y N 2.680 123.103 120.300 0.206 0.000 2.345 173 Y HA 0.311 4.861 4.550 0.000 0.000 0.331 173 Y C -1.058 174.980 175.900 0.231 0.000 0.959 173 Y CA -0.856 57.354 58.100 0.184 0.000 1.204 173 Y CB 0.218 38.763 38.460 0.141 0.000 1.135 173 Y HN 0.399 nan 8.280 nan 0.000 0.477 174 L N 6.661 127.906 121.223 0.036 0.000 2.371 174 L HA 0.644 4.984 4.340 0.000 0.000 0.272 174 L C -0.678 176.117 176.870 -0.126 0.000 1.124 174 L CA -0.906 53.931 54.840 -0.005 0.000 0.816 174 L CB 0.808 42.890 42.059 0.038 0.000 1.129 174 L HN 0.349 nan 8.230 nan 0.000 0.448 175 V N 1.592 121.491 119.914 -0.024 0.000 2.733 175 V HA 0.304 4.424 4.120 0.000 0.000 0.306 175 V C -0.503 175.602 176.094 0.019 0.000 1.084 175 V CA -0.719 61.506 62.300 -0.124 0.000 0.905 175 V CB 1.969 33.720 31.823 -0.119 0.000 1.010 175 V HN 0.792 nan 8.190 nan 0.000 0.424 176 E N 3.321 123.501 120.200 -0.035 0.000 2.156 176 E HA 0.551 4.901 4.350 0.000 0.000 0.279 176 E C -1.789 174.840 176.600 0.048 0.000 0.965 176 E CA -0.526 55.870 56.400 -0.006 0.000 0.789 176 E CB 1.080 30.749 29.700 -0.051 0.000 1.098 176 E HN 0.462 nan 8.360 nan 0.000 0.397 177 F N 3.093 122.883 119.950 -0.267 0.000 2.421 177 F HA 0.420 4.947 4.527 0.000 0.000 0.337 177 F C 0.085 175.750 175.800 -0.226 0.000 1.105 177 F CA -0.860 56.990 58.000 -0.250 0.000 1.049 177 F CB 1.594 40.434 39.000 -0.266 0.000 1.139 177 F HN 0.288 nan 8.300 nan 0.000 0.479 178 K N 2.529 122.887 120.400 -0.070 0.000 2.579 178 K HA 0.560 4.880 4.320 0.000 0.000 0.250 178 K C -1.101 175.411 176.600 -0.146 0.000 0.952 178 K CA -0.533 55.694 56.287 -0.101 0.000 0.857 178 K CB 1.983 34.424 32.500 -0.097 0.000 1.123 178 K HN 0.507 nan 8.250 nan 0.000 0.433 179 S N 2.279 117.859 115.700 -0.200 0.000 2.607 179 S HA 0.649 5.119 4.470 0.000 0.000 0.303 179 S C -0.503 173.803 174.600 -0.491 0.000 1.086 179 S CA -0.815 57.176 58.200 -0.348 0.000 0.995 179 S CB 1.126 64.036 63.200 -0.485 0.000 1.084 179 S HN 0.387 nan 8.310 nan 0.000 0.507 180 I N 1.775 122.023 120.570 -0.536 0.000 2.534 180 I HA 0.456 4.626 4.170 0.000 0.000 0.288 180 I C -1.181 174.678 176.117 -0.430 0.000 1.077 180 I CA -0.392 60.651 61.300 -0.429 0.000 1.051 180 I CB 1.118 39.007 38.000 -0.185 0.000 1.234 180 I HN 0.593 nan 8.210 nan 0.000 0.425 184 K N 0.476 120.839 120.400 -0.062 0.000 2.505 184 K HA 0.117 4.437 4.320 0.000 0.000 0.192 184 K C 0.247 176.813 176.600 -0.057 0.000 1.025 184 K CA 1.127 57.382 56.287 -0.054 0.000 1.086 184 K CB -0.066 32.388 32.500 -0.077 0.000 0.840 184 K HN 0.641 nan 8.250 nan 0.000 0.514 185 K N -0.695 119.662 120.400 -0.071 0.000 2.578 185 K HA 0.310 4.630 4.320 0.000 0.000 0.269 185 K C -3.224 173.343 176.600 -0.054 0.000 0.941 185 K CA -1.940 54.314 56.287 -0.055 0.000 0.847 185 K CB 1.366 33.830 32.500 -0.060 0.000 1.397 185 K HN -0.338 nan 8.250 nan 0.000 0.422 186 P HA 0.032 nan 4.420 nan 0.000 0.266 186 P C -0.531 176.761 177.300 -0.014 0.000 1.215 186 P CA -0.347 62.756 63.100 0.005 0.000 0.763 186 P CB 0.759 32.469 31.700 0.017 0.000 0.806 187 V N 0.569 120.482 119.914 -0.002 0.000 3.130 187 V HA 0.507 4.627 4.120 0.000 0.000 0.310 187 V C -0.375 175.773 176.094 0.091 0.000 1.158 187 V CA -1.459 60.831 62.300 -0.017 0.000 1.029 187 V CB 1.727 33.460 31.823 -0.150 0.000 1.057 187 V HN 0.428 nan 8.190 nan 0.000 0.436 188 Q N 1.253 121.096 119.800 0.072 0.000 2.337 188 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 188 Q C -1.070 175.028 176.000 0.164 0.000 1.002 188 Q CA 0.057 55.913 55.803 0.089 0.000 0.888 188 Q CB 0.885 29.645 28.738 0.037 0.000 1.222 188 Q HN 0.771 nan 8.270 nan 0.000 0.400 189 L N 6.163 127.444 121.223 0.097 0.000 2.375 189 L HA 0.632 4.972 4.340 0.000 0.000 0.268 189 L C -1.944 174.908 176.870 -0.031 0.000 1.058 189 L CA -2.181 52.655 54.840 -0.007 0.000 0.803 189 L CB 1.462 43.459 42.059 -0.103 0.000 1.212 189 L HN 0.765 nan 8.230 nan 0.000 0.451 190 P HA 0.351 nan 4.420 nan 0.000 0.289 190 P C -0.546 176.765 177.300 0.017 0.000 1.300 190 P CA -0.411 62.649 63.100 -0.067 0.000 0.828 190 P CB 1.048 32.624 31.700 -0.206 0.000 1.235 191 G N -1.481 107.363 108.800 0.073 0.000 2.641 191 G HA2 0.249 4.209 3.960 0.000 0.000 0.239 191 G HA3 0.249 4.209 3.960 0.000 0.000 0.239 191 G C -1.063 174.005 174.900 0.280 0.000 1.402 191 G CA -0.530 44.668 45.100 0.163 0.000 1.046 191 G HN 0.415 nan 8.290 nan 0.000 0.565 192 Y N 1.001 121.406 120.300 0.174 0.000 2.620 192 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 192 Y C 0.156 176.206 175.900 0.251 0.000 1.186 192 Y CA 0.534 58.734 58.100 0.167 0.000 1.467 192 Y CB -0.079 38.442 38.460 0.103 0.000 1.262 192 Y HN 0.527 nan 8.280 nan 0.000 0.550 193 Y N 2.461 122.581 120.300 -0.300 0.000 2.788 193 Y HA 0.618 5.168 4.550 0.000 0.000 0.335 193 Y C -2.389 173.182 175.900 -0.550 0.000 1.287 193 Y CA -1.942 56.034 58.100 -0.207 0.000 1.068 193 Y CB 1.055 39.476 38.460 -0.066 0.000 1.340 193 Y HN 0.369 nan 8.280 nan 0.000 0.449 194 Y N 0.519 120.691 120.300 -0.212 0.000 2.499 194 Y HA 0.702 5.253 4.550 0.000 0.000 0.347 194 Y C -0.915 174.785 175.900 -0.332 0.000 0.987 194 Y CA -1.264 56.640 58.100 -0.327 0.000 1.044 194 Y CB 2.523 40.899 38.460 -0.141 0.000 1.245 194 Y HN 0.540 nan 8.280 nan 0.000 0.461 195 V N 3.014 122.803 119.914 -0.208 0.000 2.483 195 V HA 0.317 4.437 4.120 0.000 0.000 0.297 195 V C -1.052 174.965 176.094 -0.127 0.000 1.027 195 V CA -0.871 61.313 62.300 -0.194 0.000 0.855 195 V CB 1.638 33.295 31.823 -0.277 0.000 0.995 195 V HN 0.679 nan 8.190 nan 0.000 0.424 196 D N 2.750 123.091 120.400 -0.099 0.000 2.177 196 D HA 0.720 5.360 4.640 0.000 0.000 0.247 196 D C -0.371 175.876 176.300 -0.088 0.000 1.063 196 D CA 0.152 54.101 54.000 -0.085 0.000 0.867 196 D CB 1.993 42.757 40.800 -0.060 0.000 1.168 196 D HN 0.555 nan 8.370 nan 0.000 0.445 197 S N 1.408 117.053 115.700 -0.093 0.000 2.564 197 S HA 0.581 5.051 4.470 0.000 0.000 0.274 197 S C -0.746 173.824 174.600 -0.049 0.000 1.124 197 S CA -0.958 57.190 58.200 -0.086 0.000 0.869 197 S CB 2.575 65.690 63.200 -0.141 0.000 1.105 197 S HN 0.347 nan 8.310 nan 0.000 0.472 198 K N 2.006 122.401 120.400 -0.008 0.000 2.687 198 K HA 0.459 4.779 4.320 0.000 0.000 0.249 198 K C -1.925 174.733 176.600 0.095 0.000 0.994 198 K CA -0.393 55.929 56.287 0.058 0.000 0.913 198 K CB 1.065 33.624 32.500 0.098 0.000 1.202 198 K HN 0.673 nan 8.250 nan 0.000 0.460 199 L N 3.910 125.205 121.223 0.121 0.000 2.295 199 L HA 0.539 4.879 4.340 0.000 0.000 0.285 199 L C -1.290 175.758 176.870 0.296 0.000 1.035 199 L CA -0.305 54.644 54.840 0.182 0.000 0.806 199 L CB 1.052 43.201 42.059 0.150 0.000 1.214 199 L HN 0.655 nan 8.230 nan 0.000 0.426 200 D N 5.437 126.031 120.400 0.325 0.000 2.738 200 D HA 0.359 4.999 4.640 0.000 0.000 0.237 200 D C -0.582 175.909 176.300 0.319 0.000 1.123 200 D CA -0.308 53.883 54.000 0.318 0.000 0.856 200 D CB 2.734 43.706 40.800 0.287 0.000 1.552 200 D HN 0.220 nan 8.370 nan 0.000 0.480 201 I N 2.030 122.778 120.570 0.297 0.000 2.379 201 I HA 0.049 4.219 4.170 0.000 0.000 0.290 201 I C 1.859 178.087 176.117 0.185 0.000 1.063 201 I CA 0.047 61.506 61.300 0.266 0.000 1.351 201 I CB 0.335 38.504 38.000 0.282 0.000 1.410 201 I HN 0.402 nan 8.210 nan 0.000 0.505 202 T N 1.019 115.658 114.554 0.141 0.000 3.037 202 T HA 0.149 4.499 4.350 0.000 0.000 0.251 202 T C 0.671 175.370 174.700 -0.001 0.000 1.079 202 T CA 0.059 62.203 62.100 0.072 0.000 1.067 202 T CB 0.270 69.183 68.868 0.075 0.000 0.948 202 T HN 0.542 nan 8.240 nan 0.000 0.496 203 S N 0.681 116.369 115.700 -0.021 0.000 2.565 203 S HA 0.564 5.034 4.470 0.000 0.000 0.274 203 S C -1.901 172.598 174.600 -0.168 0.000 1.144 203 S CA -0.758 57.359 58.200 -0.138 0.000 0.849 203 S CB 1.234 64.360 63.200 -0.124 0.000 1.103 203 S HN 0.941 nan 8.310 nan 0.000 0.455 204 H N 0.121 118.997 119.070 -0.322 0.000 3.043 204 H HA 0.582 5.139 4.556 0.000 0.000 0.317 204 H C -0.930 174.131 175.328 -0.444 0.000 1.321 204 H CA -0.904 54.837 56.048 -0.511 0.000 1.243 204 H CB -0.074 29.114 29.762 -0.958 0.000 1.924 204 H HN 0.674 nan 8.280 nan 0.000 0.527 205 N N 0.686 119.232 118.700 -0.256 0.000 2.413 205 N HA 0.041 4.781 4.740 0.000 0.000 0.266 205 N C 1.049 176.510 175.510 -0.083 0.000 1.238 205 N CA -0.266 52.676 53.050 -0.180 0.000 0.972 205 N CB 0.628 39.037 38.487 -0.130 0.000 1.210 205 N HN 0.910 nan 8.380 nan 0.000 0.547 206 E N -0.362 119.810 120.200 -0.046 0.000 2.147 206 E HA -0.281 4.069 4.350 0.000 0.000 0.199 206 E C -0.153 176.500 176.600 0.088 0.000 1.005 206 E CA 1.981 58.396 56.400 0.025 0.000 0.810 206 E CB -0.191 29.511 29.700 0.004 0.000 0.736 206 E HN 0.810 nan 8.360 nan 0.000 0.460 207 D N -2.226 118.207 120.400 0.056 0.000 2.402 207 D HA -0.077 4.563 4.640 0.000 0.000 0.216 207 D C -0.298 176.099 176.300 0.162 0.000 1.128 207 D CA -0.504 53.553 54.000 0.096 0.000 0.833 207 D CB -0.721 40.096 40.800 0.028 0.000 0.971 207 D HN 0.155 nan 8.370 nan 0.000 0.503 208 Y N 0.216 120.441 120.300 -0.124 0.000 3.389 208 Y HA -0.275 4.275 4.550 0.000 0.000 0.213 208 Y C 1.391 177.156 175.900 -0.226 0.000 1.272 208 Y CA 0.914 58.867 58.100 -0.246 0.000 1.444 208 Y CB -2.606 35.685 38.460 -0.281 0.000 1.445 208 Y HN 0.308 nan 8.280 nan 0.000 0.583 209 T N -3.425 111.089 114.554 -0.066 0.000 3.044 209 T HA 0.422 4.772 4.350 0.000 0.000 0.250 209 T C 0.427 175.072 174.700 -0.093 0.000 1.081 209 T CA 0.368 62.446 62.100 -0.036 0.000 1.040 209 T CB 0.697 69.563 68.868 -0.002 0.000 0.962 209 T HN 0.292 nan 8.240 nan 0.000 0.506 210 I N 1.761 122.223 120.570 -0.180 0.000 2.500 210 I HA 0.521 4.691 4.170 0.000 0.000 0.286 210 I C -1.276 174.662 176.117 -0.299 0.000 1.063 210 I CA -1.063 60.123 61.300 -0.189 0.000 1.062 210 I CB 2.476 40.399 38.000 -0.128 0.000 1.223 210 I HN -0.098 nan 8.210 nan 0.000 0.435 211 V N 5.215 124.917 119.914 -0.354 0.000 2.876 211 V HA 0.517 4.637 4.120 0.000 0.000 0.312 211 V C -0.590 175.387 176.094 -0.195 0.000 1.085 211 V CA -0.731 61.319 62.300 -0.416 0.000 0.945 211 V CB 2.550 33.782 31.823 -0.984 0.000 1.017 211 V HN 0.628 nan 8.190 nan 0.000 0.428 212 E N 2.442 122.579 120.200 -0.105 0.000 2.234 212 E HA 0.610 4.960 4.350 0.000 0.000 0.266 212 E C -1.390 175.270 176.600 0.101 0.000 0.877 212 E CA -0.703 55.699 56.400 0.003 0.000 0.758 212 E CB 2.650 32.344 29.700 -0.010 0.000 1.170 212 E HN 0.668 nan 8.360 nan 0.000 0.415 213 Q N 1.505 121.413 119.800 0.179 0.000 2.433 213 Q HA 0.520 4.860 4.340 0.000 0.000 0.279 213 Q C -1.478 174.698 176.000 0.293 0.000 1.105 213 Q CA -1.091 54.873 55.803 0.269 0.000 0.815 213 Q CB 2.673 31.625 28.738 0.358 0.000 1.403 213 Q HN 0.556 nan 8.270 nan 0.000 0.435 214 Y N 0.149 120.550 120.300 0.168 0.000 2.442 214 Y HA 0.443 4.993 4.550 0.000 0.000 0.344 214 Y C -1.481 174.508 175.900 0.147 0.000 0.976 214 Y CA -0.519 57.665 58.100 0.140 0.000 1.040 214 Y CB 1.989 40.512 38.460 0.104 0.000 1.228 214 Y HN 0.701 nan 8.280 nan 0.000 0.451 215 E N 5.874 125.643 120.200 -0.717 0.000 2.275 215 E HA 0.381 4.731 4.350 0.000 0.000 0.270 215 E C -1.730 174.516 176.600 -0.590 0.000 0.882 215 E CA -1.063 55.063 56.400 -0.457 0.000 0.758 215 E CB 1.604 31.206 29.700 -0.163 0.000 1.195 215 E HN 0.813 nan 8.360 nan 0.000 0.419 216 R N 2.193 122.529 120.500 -0.274 0.000 2.514 216 R HA 0.554 4.894 4.340 0.000 0.000 0.301 216 R C -1.507 174.773 176.300 -0.033 0.000 0.962 216 R CA -0.193 55.868 56.100 -0.065 0.000 0.882 216 R CB 2.061 32.433 30.300 0.120 0.000 1.143 216 R HN 0.392 nan 8.270 nan 0.000 0.452 217 T N 2.731 117.276 114.554 -0.015 0.000 3.295 217 T HA 0.329 4.679 4.350 0.000 0.000 0.331 217 T C -1.851 172.821 174.700 -0.047 0.000 1.142 217 T CA -0.646 61.424 62.100 -0.049 0.000 1.078 217 T CB 0.978 69.793 68.868 -0.087 0.000 1.150 217 T HN 0.788 nan 8.240 nan 0.000 0.465 218 E N 2.014 122.172 120.200 -0.070 0.000 2.331 218 E HA 0.578 4.928 4.350 0.000 0.000 0.275 218 E C -0.217 176.295 176.600 -0.146 0.000 0.895 218 E CA -1.293 55.051 56.400 -0.093 0.000 0.753 218 E CB 2.052 31.732 29.700 -0.033 0.000 1.216 218 E HN 0.711 nan 8.360 nan 0.000 0.434 219 G N 1.812 110.449 108.800 -0.271 0.000 2.448 219 G HA2 0.664 4.624 3.960 0.000 0.000 0.285 219 G HA3 0.664 4.624 3.960 0.000 0.000 0.285 219 G C -0.412 174.427 174.900 -0.102 0.000 1.176 219 G CA -0.287 44.682 45.100 -0.219 0.000 0.852 219 G HN 0.594 nan 8.290 nan 0.000 0.530 220 R N -0.135 120.391 120.500 0.043 0.000 2.774 220 R HA 0.243 4.583 4.340 0.000 0.000 0.279 220 R C -1.377 174.964 176.300 0.069 0.000 1.022 220 R CA -1.001 55.083 56.100 -0.027 0.000 0.855 220 R CB 0.610 30.915 30.300 0.009 0.000 1.279 220 R HN 0.515 nan 8.270 nan 0.000 0.485 221 H N 0.395 119.590 119.070 0.208 0.000 2.544 221 H HA 0.158 4.714 4.556 0.000 0.000 0.365 221 H C -0.078 175.410 175.328 0.266 0.000 1.268 221 H CA -0.136 56.083 56.048 0.285 0.000 1.400 221 H CB 0.512 30.402 29.762 0.214 0.000 1.538 221 H HN 0.434 nan 8.280 nan 0.000 0.597 222 H N 1.665 120.965 119.070 0.385 0.000 2.948 222 H HA -0.103 4.454 4.556 0.000 0.000 0.351 222 H C 0.868 176.229 175.328 0.055 0.000 1.079 222 H CA -0.336 55.754 56.048 0.069 0.000 1.407 222 H CB 0.835 30.657 29.762 0.100 0.000 1.373 222 H HN 0.307 nan 8.280 nan 0.000 0.605 223 L N 4.454 125.531 121.223 -0.243 0.000 2.265 223 L HA -0.172 4.168 4.340 0.000 0.000 0.215 223 L C 1.683 178.797 176.870 0.406 0.000 1.117 223 L CA 1.083 55.944 54.840 0.036 0.000 0.782 223 L CB -1.027 40.980 42.059 -0.087 0.000 0.914 223 L HN 0.532 nan 8.230 nan 0.000 0.441 224 F N -0.617 119.578 119.950 0.408 0.000 2.731 224 F HA 0.203 4.730 4.527 0.000 0.000 0.304 224 F C 1.247 177.126 175.800 0.132 0.000 1.133 224 F CA -0.652 57.484 58.000 0.226 0.000 1.380 224 F CB -0.910 38.198 39.000 0.180 0.000 1.079 224 F HN -0.091 nan 8.300 nan 0.000 0.550 225 L N 0.000 121.418 121.223 0.325 0.000 2.949 225 L HA 0.000 4.340 4.340 0.000 0.000 0.249 225 L CA 0.000 54.938 54.840 0.163 0.000 0.813 225 L CB 0.000 42.139 42.059 0.134 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502