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 3dy4_1_E DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.433 175.510 -0.129 0.000 1.280 2 N CA 0.000 52.792 53.050 -0.430 0.000 0.885 2 N CB 0.000 38.294 38.487 -0.322 0.000 1.341 5 R N 1.202 121.544 120.500 -0.263 0.000 2.196 5 R HA -0.330 4.010 4.340 0.000 0.000 0.259 5 R C 1.651 177.763 176.300 -0.312 0.000 1.154 5 R CA 2.704 58.488 56.100 -0.526 0.000 0.976 5 R CB -0.938 29.044 30.300 -0.529 0.000 0.888 5 R HN 0.588 nan 8.270 nan 0.000 0.453 6 N N 0.176 118.777 118.700 -0.165 0.000 2.132 6 N HA -0.189 4.551 4.740 0.000 0.000 0.191 6 N C 0.951 176.355 175.510 -0.178 0.000 1.015 6 N CA 2.132 55.108 53.050 -0.123 0.000 0.864 6 N CB -0.225 38.219 38.487 -0.072 0.000 1.006 6 N HN 0.413 nan 8.380 nan 0.000 0.430 7 N N -1.947 116.561 118.700 -0.320 0.000 2.467 7 N HA -0.015 4.725 4.740 0.000 0.000 0.184 7 N C -0.138 174.930 175.510 -0.736 0.000 1.106 7 N CA 0.250 52.966 53.050 -0.557 0.000 0.892 7 N CB 0.222 38.244 38.487 -0.776 0.000 0.969 7 N HN 0.380 nan 8.380 nan 0.000 0.454 8 Y N -0.956 119.292 120.300 -0.086 0.000 2.626 8 Y HA 0.158 4.708 4.550 0.000 0.000 0.248 8 Y C 0.122 176.085 175.900 0.104 0.000 1.147 8 Y CA -0.555 57.548 58.100 0.005 0.000 1.219 8 Y CB 0.364 38.833 38.460 0.014 0.000 1.279 8 Y HN 0.033 nan 8.280 nan 0.000 0.541 9 D N -1.485 118.995 120.400 0.133 0.000 2.538 9 D HA 0.174 4.814 4.640 0.000 0.000 0.231 9 D C 1.597 177.965 176.300 0.112 0.000 1.229 9 D CA 0.093 54.175 54.000 0.136 0.000 0.828 9 D CB -0.070 40.781 40.800 0.084 0.000 1.035 9 D HN 0.224 nan 8.370 nan 0.000 0.495 10 G N 0.275 109.115 108.800 0.067 0.000 2.650 10 G HA2 0.192 4.152 3.960 0.000 0.000 0.214 10 G HA3 0.192 4.152 3.960 0.000 0.000 0.214 10 G C -0.078 174.860 174.900 0.064 0.000 1.136 10 G CA 0.565 45.699 45.100 0.057 0.000 0.789 10 G HN 0.524 nan 8.290 nan 0.000 0.536 11 D N -3.666 116.768 120.400 0.056 0.000 2.792 11 D HA 0.220 4.860 4.640 0.000 0.000 0.335 11 D C 0.334 176.632 176.300 -0.004 0.000 1.353 11 D CA -0.160 53.865 54.000 0.041 0.000 0.839 11 D CB -0.019 40.837 40.800 0.093 0.000 1.396 11 D HN -0.137 nan 8.370 nan 0.000 0.479 12 T N -1.502 113.036 114.554 -0.028 0.000 3.086 12 T HA 0.112 4.462 4.350 0.000 0.000 0.250 12 T C 1.239 175.857 174.700 -0.136 0.000 1.074 12 T CA 0.006 62.047 62.100 -0.097 0.000 0.988 12 T CB 0.145 68.955 68.868 -0.097 0.000 0.988 12 T HN 0.228 nan 8.240 nan 0.000 0.530 13 V N 2.249 122.126 119.914 -0.061 0.000 3.620 13 V HA 0.206 4.326 4.120 0.000 0.000 0.286 13 V C -0.006 176.029 176.094 -0.099 0.000 1.288 13 V CA 0.676 62.932 62.300 -0.073 0.000 1.178 13 V CB -0.689 31.147 31.823 0.021 0.000 0.986 13 V HN 0.447 nan 8.190 nan 0.000 0.431 14 T N 0.615 115.101 114.554 -0.114 0.000 2.841 14 T HA 0.478 4.828 4.350 0.000 0.000 0.285 14 T C -0.846 173.797 174.700 -0.094 0.000 0.991 14 T CA -0.197 61.881 62.100 -0.035 0.000 0.966 14 T CB 1.302 70.215 68.868 0.075 0.000 0.962 14 T HN 0.025 nan 8.240 nan 0.000 0.438 15 F N 2.630 122.573 119.950 -0.013 0.000 2.379 15 F HA 0.500 5.027 4.527 -0.000 0.000 0.332 15 F C 1.351 177.055 175.800 -0.160 0.000 1.096 15 F CA -0.613 57.328 58.000 -0.098 0.000 1.105 15 F CB 1.196 40.139 39.000 -0.095 0.000 1.189 15 F HN 0.580 nan 8.300 nan 0.000 0.515 16 S N 2.346 118.022 115.700 -0.039 0.000 2.669 16 S HA 0.377 4.847 4.470 0.000 0.000 0.270 16 S C -2.142 172.236 174.600 -0.369 0.000 1.225 16 S CA -1.205 56.760 58.200 -0.393 0.000 0.991 16 S CB 1.202 64.239 63.200 -0.272 0.000 0.987 16 S HN 0.380 nan 8.310 nan 0.000 0.552 17 P HA 0.041 nan 4.420 nan 0.000 0.240 17 P C 0.584 177.846 177.300 -0.064 0.000 1.186 17 P CA 0.629 63.611 63.100 -0.198 0.000 0.755 17 P CB -0.400 31.271 31.700 -0.049 0.000 0.870 18 I N -5.022 115.564 120.570 0.026 0.000 4.488 18 I HA -0.262 3.908 4.170 0.000 0.000 0.054 18 I C 1.540 177.688 176.117 0.052 0.000 0.609 18 I CA 1.333 62.650 61.300 0.029 0.000 1.027 18 I CB -2.629 35.385 38.000 0.023 0.000 0.922 18 I HN 0.266 nan 8.210 nan 0.000 0.162 19 G N 3.443 112.172 108.800 -0.117 0.000 2.352 19 G HA2 -0.354 3.606 3.960 0.000 0.000 0.295 19 G HA3 -0.354 3.606 3.960 0.000 0.000 0.295 19 G C 0.467 175.388 174.900 0.035 0.000 0.991 19 G CA 1.416 46.426 45.100 -0.149 0.000 0.796 19 G HN 0.686 nan 8.290 nan 0.000 0.511 20 R N -1.292 119.167 120.500 -0.067 0.000 2.674 20 R HA 0.735 5.075 4.340 0.000 0.000 0.266 20 R C 0.090 176.180 176.300 -0.350 0.000 1.016 20 R CA -0.860 55.081 56.100 -0.265 0.000 1.062 20 R CB 1.089 31.032 30.300 -0.595 0.000 1.142 20 R HN 0.150 nan 8.270 nan 0.000 0.517 21 L N 2.908 123.880 121.223 -0.418 0.000 2.384 21 L HA 0.280 4.620 4.340 0.000 0.000 0.261 21 L C 0.141 176.752 176.870 -0.432 0.000 1.024 21 L CA -0.355 54.245 54.840 -0.400 0.000 0.899 21 L CB 0.674 42.541 42.059 -0.320 0.000 1.243 21 L HN 0.638 nan 8.230 nan 0.000 0.449 22 F N 0.179 119.958 119.950 -0.286 0.000 2.095 22 F HA -0.218 4.309 4.527 0.000 0.000 0.298 22 F C 2.501 177.836 175.800 -0.775 0.000 1.104 22 F CA 1.240 58.889 58.000 -0.585 0.000 1.232 22 F CB -0.219 38.375 39.000 -0.677 0.000 0.987 22 F HN 0.520 nan 8.300 nan 0.000 0.475 23 Q N 0.253 119.873 119.800 -0.300 0.000 2.152 23 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 23 Q C 2.557 178.503 176.000 -0.090 0.000 0.985 23 Q CA 1.463 57.175 55.803 -0.151 0.000 0.863 23 Q CB -0.898 27.810 28.738 -0.051 0.000 0.904 23 Q HN 0.332 nan 8.270 nan 0.000 0.422 24 V N 0.679 120.517 119.914 -0.127 0.000 2.379 24 V HA -0.192 3.928 4.120 0.000 0.000 0.245 24 V C 2.106 178.174 176.094 -0.044 0.000 1.044 24 V CA 1.554 63.808 62.300 -0.076 0.000 1.036 24 V CB -0.424 31.337 31.823 -0.103 0.000 0.664 24 V HN 0.357 nan 8.190 nan 0.000 0.453 25 E N -0.625 119.522 120.200 -0.088 0.000 2.110 25 E HA -0.221 4.129 4.350 0.000 0.000 0.193 25 E C 2.229 178.928 176.600 0.165 0.000 0.988 25 E CA 1.553 57.957 56.400 0.008 0.000 0.804 25 E CB -0.179 29.523 29.700 0.004 0.000 0.745 25 E HN 0.636 nan 8.360 nan 0.000 0.458 26 Y N 0.377 120.734 120.300 0.095 0.000 2.200 26 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 26 Y C 2.394 178.320 175.900 0.043 0.000 1.137 26 Y CA 0.587 58.730 58.100 0.071 0.000 1.163 26 Y CB -1.171 37.328 38.460 0.066 0.000 0.988 26 Y HN 0.025 nan 8.280 nan 0.000 0.518 27 A N 0.027 122.961 122.820 0.190 0.000 1.883 27 A HA -0.186 4.134 4.320 0.000 0.000 0.217 27 A C 2.249 179.886 177.584 0.088 0.000 1.186 27 A CA 1.641 53.745 52.037 0.111 0.000 0.624 27 A CB -1.133 17.909 19.000 0.069 0.000 0.822 27 A HN 0.335 nan 8.150 nan 0.000 0.444 28 L N -0.291 120.975 121.223 0.071 0.000 2.129 28 L HA -0.186 4.154 4.340 0.000 0.000 0.212 28 L C 2.363 179.272 176.870 0.065 0.000 1.087 28 L CA 2.303 57.170 54.840 0.046 0.000 0.757 28 L CB -0.700 41.378 42.059 0.030 0.000 0.896 28 L HN 0.562 nan 8.230 nan 0.000 0.434 29 E N -0.502 119.757 120.200 0.099 0.000 2.106 29 E HA -0.157 4.193 4.350 0.000 0.000 0.192 29 E C 2.225 178.862 176.600 0.062 0.000 0.984 29 E CA 1.191 57.642 56.400 0.086 0.000 0.806 29 E CB -0.221 29.542 29.700 0.104 0.000 0.750 29 E HN 0.398 nan 8.360 nan 0.000 0.458 30 A N 0.162 123.021 122.820 0.065 0.000 2.032 30 A HA -0.190 4.130 4.320 0.000 0.000 0.221 30 A C 2.182 179.796 177.584 0.050 0.000 1.165 30 A CA 1.582 53.651 52.037 0.053 0.000 0.645 30 A CB -0.673 18.363 19.000 0.059 0.000 0.807 30 A HN 0.361 nan 8.150 nan 0.000 0.453 31 I N -1.134 119.467 120.570 0.052 0.000 2.233 31 I HA -0.166 4.004 4.170 0.000 0.000 0.243 31 I C 2.297 178.439 176.117 0.043 0.000 1.093 31 I CA 1.390 62.718 61.300 0.048 0.000 1.380 31 I CB -0.134 37.890 38.000 0.040 0.000 1.067 31 I HN 0.064 nan 8.210 nan 0.000 0.413 32 K N 0.448 120.872 120.400 0.041 0.000 2.152 32 K HA -0.225 4.095 4.320 0.000 0.000 0.206 32 K C 2.048 178.669 176.600 0.035 0.000 1.048 32 K CA 1.118 57.428 56.287 0.038 0.000 0.933 32 K CB -0.223 32.301 32.500 0.040 0.000 0.721 32 K HN 0.301 nan 8.250 nan 0.000 0.447 33 Q N -0.149 119.671 119.800 0.034 0.000 2.472 33 Q HA 0.030 4.370 4.340 0.000 0.000 0.208 33 Q C 0.530 176.547 176.000 0.029 0.000 0.958 33 Q CA 0.211 56.030 55.803 0.028 0.000 0.932 33 Q CB 0.187 28.939 28.738 0.024 0.000 1.007 33 Q HN 0.291 nan 8.270 nan 0.000 0.508 34 G N -0.073 108.748 108.800 0.035 0.000 2.588 34 G HA2 0.204 4.164 3.960 0.000 0.000 0.281 34 G HA3 0.204 4.164 3.960 0.000 0.000 0.281 34 G C -1.029 173.894 174.900 0.038 0.000 1.236 34 G CA -0.503 44.620 45.100 0.038 0.000 0.969 34 G HN 0.167 nan 8.290 nan 0.000 0.504 35 S N -1.184 114.541 115.700 0.042 0.000 2.528 35 S HA 0.218 4.688 4.470 0.000 0.000 0.277 35 S C 0.458 175.086 174.600 0.046 0.000 1.297 35 S CA -0.603 57.623 58.200 0.044 0.000 1.052 35 S CB 0.926 64.157 63.200 0.052 0.000 0.917 35 S HN 0.807 nan 8.310 nan 0.000 0.492 36 V N 5.142 125.081 119.914 0.042 0.000 2.788 36 V HA 0.387 4.507 4.120 0.000 0.000 0.307 36 V C 0.363 176.483 176.094 0.042 0.000 1.069 36 V CA 1.087 63.411 62.300 0.041 0.000 1.173 36 V CB 1.023 32.867 31.823 0.034 0.000 0.925 36 V HN 1.022 nan 8.190 nan 0.000 0.492 37 T N 5.032 119.612 114.554 0.045 0.000 2.993 37 T HA 0.601 4.951 4.350 0.000 0.000 0.312 37 T C -1.243 173.486 174.700 0.049 0.000 1.115 37 T CA -0.395 61.733 62.100 0.046 0.000 1.027 37 T CB 1.407 70.307 68.868 0.053 0.000 1.116 37 T HN 0.645 nan 8.240 nan 0.000 0.464 38 V N 2.822 122.763 119.914 0.046 0.000 2.815 38 V HA 0.965 5.085 4.120 0.000 0.000 0.314 38 V C 0.667 176.797 176.094 0.060 0.000 1.064 38 V CA -0.479 61.854 62.300 0.055 0.000 0.952 38 V CB 2.076 33.930 31.823 0.051 0.000 1.020 38 V HN 1.126 nan 8.190 nan 0.000 0.439 39 G N 2.778 111.622 108.800 0.073 0.000 2.682 39 G HA2 0.807 4.767 3.960 0.000 0.000 0.300 39 G HA3 0.807 4.767 3.960 0.000 0.000 0.300 39 G C -1.494 173.461 174.900 0.092 0.000 1.391 39 G CA -0.539 44.609 45.100 0.079 0.000 0.990 39 G HN 1.087 nan 8.290 nan 0.000 0.501 40 L N -0.345 120.936 121.223 0.096 0.000 2.710 40 L HA 0.980 5.320 4.340 0.000 0.000 0.260 40 L C -1.147 175.792 176.870 0.116 0.000 0.993 40 L CA -1.471 53.436 54.840 0.111 0.000 0.877 40 L CB 2.460 44.584 42.059 0.108 0.000 1.461 40 L HN 0.865 nan 8.230 nan 0.000 0.413 41 R N 0.414 120.995 120.500 0.136 0.000 2.707 41 R HA 0.808 5.148 4.340 0.000 0.000 0.272 41 R C -1.003 175.384 176.300 0.145 0.000 1.011 41 R CA -0.099 56.086 56.100 0.141 0.000 0.893 41 R CB 1.881 32.262 30.300 0.135 0.000 1.233 41 R HN 0.933 nan 8.270 nan 0.000 0.464 42 S N 0.552 116.336 115.700 0.141 0.000 2.638 42 S HA 0.332 4.802 4.470 0.000 0.000 0.256 42 S C 0.249 174.926 174.600 0.129 0.000 1.089 42 S CA -0.857 57.417 58.200 0.123 0.000 1.020 42 S CB 0.414 63.685 63.200 0.119 0.000 1.252 42 S HN 0.715 nan 8.310 nan 0.000 0.542 43 N N 0.926 119.698 118.700 0.119 0.000 2.325 43 N HA 0.095 4.835 4.740 0.000 0.000 0.182 43 N C 1.129 176.730 175.510 0.151 0.000 1.088 43 N CA 1.220 54.337 53.050 0.111 0.000 0.879 43 N CB 0.305 38.844 38.487 0.086 0.000 0.983 43 N HN 0.844 nan 8.380 nan 0.000 0.471 44 T N -3.027 111.614 114.554 0.145 0.000 2.969 44 T HA 0.201 4.551 4.350 0.000 0.000 0.250 44 T C 0.248 174.756 174.700 -0.319 0.000 1.021 44 T CA 0.250 62.354 62.100 0.005 0.000 1.003 44 T CB 0.327 69.242 68.868 0.077 0.000 1.040 44 T HN 0.020 nan 8.240 nan 0.000 0.492 45 H N 0.289 119.386 119.070 0.044 0.000 2.985 45 H HA 0.804 5.360 4.556 0.000 0.000 0.360 45 H C -1.066 174.312 175.328 0.084 0.000 1.221 45 H CA -0.653 55.415 56.048 0.033 0.000 1.121 45 H CB 1.826 31.587 29.762 -0.002 0.000 1.854 45 H HN 0.374 nan 8.280 nan 0.000 0.551 46 A N 1.328 124.276 122.820 0.213 0.000 2.356 46 A HA 0.699 5.019 4.320 0.000 0.000 0.310 46 A C -1.243 176.415 177.584 0.124 0.000 1.075 46 A CA -0.596 51.540 52.037 0.165 0.000 0.746 46 A CB 0.971 20.078 19.000 0.177 0.000 1.221 46 A HN 0.376 nan 8.150 nan 0.000 0.443 47 V N 2.800 122.769 119.914 0.091 0.000 2.769 47 V HA 0.571 4.691 4.120 0.000 0.000 0.312 47 V C -0.502 175.615 176.094 0.039 0.000 1.061 47 V CA -0.480 61.844 62.300 0.039 0.000 0.931 47 V CB 1.847 33.678 31.823 0.013 0.000 1.010 47 V HN 0.804 nan 8.190 nan 0.000 0.433 48 L N 3.880 125.107 121.223 0.006 0.000 2.385 48 L HA 0.745 5.085 4.340 0.000 0.000 0.273 48 L C -1.185 175.678 176.870 -0.011 0.000 0.990 48 L CA -0.717 54.137 54.840 0.024 0.000 0.821 48 L CB 2.226 44.320 42.059 0.057 0.000 1.279 48 L HN 0.383 nan 8.230 nan 0.000 0.412 49 V N 2.042 121.957 119.914 0.001 0.000 2.588 49 V HA 0.858 4.978 4.120 0.000 0.000 0.304 49 V C -0.315 175.784 176.094 0.008 0.000 1.042 49 V CA -0.528 61.763 62.300 -0.016 0.000 0.877 49 V CB 1.688 33.494 31.823 -0.028 0.000 0.996 49 V HN 0.833 nan 8.190 nan 0.000 0.425 50 A N 3.979 126.805 122.820 0.010 0.000 2.475 50 A HA 0.884 5.204 4.320 0.000 0.000 0.301 50 A C -1.450 176.151 177.584 0.029 0.000 1.059 50 A CA -0.643 51.410 52.037 0.027 0.000 0.710 50 A CB 1.750 20.774 19.000 0.040 0.000 1.288 50 A HN 0.870 nan 8.150 nan 0.000 0.408 51 L N 1.756 123.003 121.223 0.040 0.000 2.255 51 L HA 0.428 4.768 4.340 0.000 0.000 0.289 51 L C -0.031 176.891 176.870 0.086 0.000 1.046 51 L CA 0.111 54.983 54.840 0.052 0.000 0.816 51 L CB 0.413 42.501 42.059 0.049 0.000 1.197 51 L HN 0.636 nan 8.230 nan 0.000 0.427 52 K N 5.071 125.541 120.400 0.117 0.000 2.249 52 K HA 0.380 4.700 4.320 0.000 0.000 0.280 52 K C -0.375 176.415 176.600 0.316 0.000 1.033 52 K CA -0.520 55.885 56.287 0.197 0.000 0.946 52 K CB 1.228 33.859 32.500 0.219 0.000 1.005 52 K HN 0.536 nan 8.250 nan 0.000 0.469 53 R N 2.367 122.977 120.500 0.183 0.000 2.604 53 R HA 0.194 4.534 4.340 0.000 0.000 0.287 53 R C -0.616 175.581 176.300 -0.171 0.000 0.970 53 R CA -0.632 55.499 56.100 0.052 0.000 0.946 53 R CB 0.789 31.102 30.300 0.022 0.000 1.127 53 R HN 0.825 nan 8.270 nan 0.000 0.473 54 N N 2.166 120.606 118.700 -0.433 0.000 2.545 54 N HA 0.349 5.089 4.740 0.000 0.000 0.289 54 N C -0.527 174.811 175.510 -0.288 0.000 1.279 54 N CA -0.556 52.145 53.050 -0.581 0.000 0.824 54 N CB 1.653 39.384 38.487 -1.260 0.000 1.395 54 N HN 0.499 nan 8.380 nan 0.000 0.526 55 A N 0.005 122.695 122.820 -0.216 0.000 1.884 55 A HA 0.224 4.544 4.320 0.000 0.000 0.212 55 A C 0.094 177.616 177.584 -0.104 0.000 1.265 55 A CA 1.095 53.059 52.037 -0.122 0.000 0.626 55 A CB -0.562 18.388 19.000 -0.083 0.000 0.943 55 A HN 0.723 nan 8.150 nan 0.000 0.466 56 D N -2.274 118.067 120.400 -0.098 0.000 2.624 56 D HA 0.520 5.160 4.640 0.000 0.000 0.257 56 D C 0.081 176.338 176.300 -0.072 0.000 1.167 56 D CA -0.333 53.629 54.000 -0.064 0.000 1.086 56 D CB 0.565 41.341 40.800 -0.039 0.000 1.210 56 D HN 0.063 nan 8.370 nan 0.000 0.631 57 E N -0.747 119.436 120.200 -0.029 0.000 2.498 57 E HA 0.240 4.590 4.350 0.000 0.000 0.203 57 E C 0.514 177.123 176.600 0.015 0.000 1.013 57 E CA 0.167 56.568 56.400 0.002 0.000 0.927 57 E CB 0.303 30.016 29.700 0.023 0.000 1.012 57 E HN 0.148 nan 8.360 nan 0.000 0.482 58 L N -0.404 120.817 121.223 -0.003 0.000 2.616 58 L HA 0.234 4.574 4.340 0.000 0.000 0.229 58 L C 0.976 177.847 176.870 0.002 0.000 1.110 58 L CA 0.086 54.930 54.840 0.006 0.000 0.884 58 L CB 0.195 42.255 42.059 0.002 0.000 1.115 58 L HN -0.016 nan 8.230 nan 0.000 0.481 59 S N -1.441 114.245 115.700 -0.023 0.000 2.694 59 S HA 0.663 5.133 4.470 0.000 0.000 0.278 59 S C 0.428 175.017 174.600 -0.019 0.000 1.152 59 S CA -0.069 58.111 58.200 -0.034 0.000 1.010 59 S CB 1.342 64.497 63.200 -0.075 0.000 1.104 59 S HN 0.195 nan 8.310 nan 0.000 0.547 64 Q N 3.744 123.611 119.800 0.112 0.000 2.297 64 Q HA 0.262 4.602 4.340 0.000 0.000 0.267 64 Q C -0.389 175.669 176.000 0.097 0.000 1.006 64 Q CA -0.472 55.379 55.803 0.080 0.000 0.896 64 Q CB 0.617 29.383 28.738 0.046 0.000 1.186 64 Q HN 0.503 nan 8.270 nan 0.000 0.392 65 K N 3.299 123.746 120.400 0.078 0.000 2.401 65 K HA 0.096 4.416 4.320 0.000 0.000 0.278 65 K C -0.249 176.390 176.600 0.065 0.000 1.018 65 K CA -0.235 56.095 56.287 0.071 0.000 0.981 65 K CB 0.933 33.469 32.500 0.060 0.000 0.933 65 K HN 0.448 nan 8.250 nan 0.000 0.477 66 K N 2.587 123.026 120.400 0.066 0.000 2.380 66 K HA 0.241 4.561 4.320 0.000 0.000 0.198 66 K C 0.191 176.831 176.600 0.066 0.000 1.070 66 K CA 0.093 56.418 56.287 0.063 0.000 1.040 66 K CB 0.394 32.933 32.500 0.064 0.000 0.903 66 K HN 0.627 nan 8.250 nan 0.000 0.549 67 I N 1.789 122.402 120.570 0.072 0.000 2.433 67 I HA 0.399 4.569 4.170 0.000 0.000 0.292 67 I C -0.420 175.761 176.117 0.106 0.000 1.001 67 I CA -0.884 60.477 61.300 0.101 0.000 1.119 67 I CB 1.711 39.779 38.000 0.113 0.000 1.289 67 I HN -0.220 nan 8.210 nan 0.000 0.438 68 I N 5.294 125.921 120.570 0.095 0.000 2.545 68 I HA 0.346 4.516 4.170 0.000 0.000 0.292 68 I C -0.336 175.739 176.117 -0.070 0.000 1.040 68 I CA -0.792 60.528 61.300 0.033 0.000 1.068 68 I CB 2.234 40.224 38.000 -0.017 0.000 1.251 68 I HN 0.516 nan 8.210 nan 0.000 0.424 69 K N 4.417 124.767 120.400 -0.084 0.000 2.201 69 K HA 0.359 4.679 4.320 0.000 0.000 0.278 69 K C -0.103 176.302 176.600 -0.324 0.000 1.027 69 K CA -0.452 55.609 56.287 -0.377 0.000 0.909 69 K CB 1.335 33.810 32.500 -0.043 0.000 1.062 69 K HN 0.814 nan 8.250 nan 0.000 0.465 70 C N 2.772 121.797 119.300 -0.458 0.000 2.791 70 C HA 0.285 4.745 4.460 0.000 0.000 0.288 70 C C 0.350 175.198 174.990 -0.237 0.000 1.271 70 C CA -0.163 58.677 59.018 -0.298 0.000 1.726 70 C CB -0.450 27.104 27.740 -0.311 0.000 2.145 70 C HN 0.908 nan 8.230 nan 0.000 0.572 71 D N -1.298 118.935 120.400 -0.277 0.000 2.792 71 D HA 0.100 4.740 4.640 0.000 0.000 0.335 71 D C -0.036 176.221 176.300 -0.072 0.000 1.353 71 D CA -0.328 53.595 54.000 -0.128 0.000 0.839 71 D CB 0.599 41.343 40.800 -0.094 0.000 1.396 71 D HN -0.203 nan 8.370 nan 0.000 0.479 72 E N -0.622 119.632 120.200 0.091 0.000 2.347 72 E HA -0.110 4.240 4.350 0.000 0.000 0.196 72 E C 0.833 177.564 176.600 0.220 0.000 1.008 72 E CA 0.973 57.461 56.400 0.147 0.000 0.852 72 E CB -0.215 29.571 29.700 0.144 0.000 0.783 72 E HN 0.549 nan 8.360 nan 0.000 0.505 73 H N -2.642 116.466 119.070 0.063 0.000 2.923 73 H HA 0.497 5.053 4.556 0.000 0.000 0.268 73 H C 0.454 175.833 175.328 0.084 0.000 1.148 73 H CA -0.346 55.770 56.048 0.113 0.000 1.146 73 H CB 0.486 30.308 29.762 0.101 0.000 1.607 73 H HN -0.124 nan 8.280 nan 0.000 0.566 74 M N 0.974 120.290 119.600 -0.473 0.000 2.421 74 M HA 0.577 5.057 4.480 0.000 0.000 0.287 74 M C -1.624 174.170 176.300 -0.844 0.000 1.183 74 M CA -0.484 54.501 55.300 -0.526 0.000 0.916 74 M CB 2.436 34.640 32.600 -0.659 0.000 1.701 74 M HN 0.446 nan 8.290 nan 0.000 0.470 75 G N 3.294 111.597 108.800 -0.829 0.000 2.608 75 G HA2 0.744 4.704 3.960 0.000 0.000 0.291 75 G HA3 0.744 4.704 3.960 0.000 0.000 0.291 75 G C -2.196 172.528 174.900 -0.293 0.000 1.425 75 G CA -0.798 43.617 45.100 -1.143 0.000 0.787 75 G HN 1.030 nan 8.290 nan 0.000 0.484 76 L N -1.838 119.313 121.223 -0.120 0.000 2.630 76 L HA 0.978 5.318 4.340 0.000 0.000 0.258 76 L C -0.623 176.295 176.870 0.080 0.000 1.072 76 L CA -0.927 53.923 54.840 0.016 0.000 0.885 76 L CB 1.838 43.868 42.059 -0.049 0.000 1.502 76 L HN 0.951 nan 8.230 nan 0.000 0.406 77 S N 1.036 116.782 115.700 0.077 0.000 2.542 77 S HA 0.826 5.296 4.470 0.000 0.000 0.293 77 S C -0.676 173.965 174.600 0.068 0.000 1.089 77 S CA -0.725 57.522 58.200 0.078 0.000 0.961 77 S CB 1.897 65.145 63.200 0.080 0.000 1.062 77 S HN 0.940 nan 8.310 nan 0.000 0.483 78 L N -0.500 120.762 121.223 0.065 0.000 2.303 78 L HA 1.086 5.426 4.340 0.000 0.000 0.266 78 L C -0.576 176.336 176.870 0.071 0.000 1.011 78 L CA -1.190 53.692 54.840 0.071 0.000 0.818 78 L CB 1.678 43.775 42.059 0.062 0.000 1.326 78 L HN 1.005 nan 8.230 nan 0.000 0.435 79 A N 0.671 123.537 122.820 0.077 0.000 2.497 79 A HA 0.859 5.179 4.320 0.000 0.000 0.280 79 A C -0.038 177.589 177.584 0.071 0.000 1.065 79 A CA 0.276 52.353 52.037 0.067 0.000 0.781 79 A CB 0.488 19.526 19.000 0.063 0.000 1.289 79 A HN 1.884 nan 8.150 nan 0.000 0.415 80 G N 0.422 109.260 108.800 0.064 0.000 2.250 80 G HA2 0.160 4.120 3.960 0.000 0.000 0.196 80 G HA3 0.160 4.120 3.960 0.000 0.000 0.196 80 G C -0.739 174.200 174.900 0.064 0.000 1.308 80 G CA -0.535 44.604 45.100 0.066 0.000 1.207 80 G HN 1.179 nan 8.290 nan 0.000 0.505 81 L N 1.975 123.242 121.223 0.074 0.000 2.678 81 L HA 0.356 4.696 4.340 0.000 0.000 0.276 81 L C 2.250 179.162 176.870 0.070 0.000 1.142 81 L CA 0.345 55.227 54.840 0.068 0.000 0.961 81 L CB 0.545 42.651 42.059 0.078 0.000 1.291 81 L HN 0.951 nan 8.230 nan 0.000 0.476 82 A N 6.118 128.971 122.820 0.054 0.000 1.903 82 A HA -0.158 4.162 4.320 0.000 0.000 0.219 82 A C -0.223 177.393 177.584 0.053 0.000 1.191 82 A CA 1.694 53.761 52.037 0.050 0.000 0.638 82 A CB -1.375 17.648 19.000 0.039 0.000 0.823 82 A HN 0.623 nan 8.150 nan 0.000 0.451 83 P HA -0.138 nan 4.420 nan 0.000 0.214 83 P C 0.581 177.928 177.300 0.079 0.000 1.163 83 P CA 1.549 64.681 63.100 0.054 0.000 0.889 83 P CB -0.150 31.577 31.700 0.045 0.000 0.790 84 D N -0.809 119.658 120.400 0.112 0.000 2.158 84 D HA -0.155 4.485 4.640 0.000 0.000 0.197 84 D C 1.971 178.342 176.300 0.118 0.000 0.995 84 D CA 1.627 55.741 54.000 0.189 0.000 0.846 84 D CB -0.882 40.082 40.800 0.274 0.000 0.941 84 D HN 0.077 nan 8.370 nan 0.000 0.456 85 A N 0.595 123.462 122.820 0.078 0.000 1.933 85 A HA -0.190 4.130 4.320 0.000 0.000 0.218 85 A C 2.167 179.755 177.584 0.007 0.000 1.175 85 A CA 1.589 53.644 52.037 0.030 0.000 0.628 85 A CB -0.472 18.552 19.000 0.040 0.000 0.814 85 A HN 0.161 nan 8.150 nan 0.000 0.444 86 R N -0.424 120.093 120.500 0.028 0.000 2.075 86 R HA -0.074 4.266 4.340 0.000 0.000 0.232 86 R C 1.900 178.213 176.300 0.022 0.000 1.126 86 R CA 1.691 57.803 56.100 0.020 0.000 0.963 86 R CB -0.401 29.917 30.300 0.029 0.000 0.858 86 R HN 0.276 nan 8.270 nan 0.000 0.435 87 V N 1.475 121.418 119.914 0.048 0.000 2.261 87 V HA -0.264 3.856 4.120 0.000 0.000 0.246 87 V C 2.414 178.521 176.094 0.022 0.000 1.047 87 V CA 1.832 64.171 62.300 0.066 0.000 1.015 87 V CB -0.400 31.511 31.823 0.147 0.000 0.642 87 V HN 0.342 nan 8.190 nan 0.000 0.446 88 L N 0.676 121.860 121.223 -0.065 0.000 2.027 88 L HA -0.149 4.191 4.340 0.000 0.000 0.206 88 L C 2.750 179.565 176.870 -0.092 0.000 1.074 88 L CA 1.926 56.659 54.840 -0.178 0.000 0.745 88 L CB -0.837 40.988 42.059 -0.389 0.000 0.898 88 L HN 0.563 nan 8.230 nan 0.000 0.433 89 S N -0.774 114.872 115.700 -0.090 0.000 2.419 89 S HA -0.199 4.271 4.470 0.000 0.000 0.233 89 S C 1.795 176.355 174.600 -0.067 0.000 1.016 89 S CA 1.266 59.410 58.200 -0.093 0.000 0.974 89 S CB -0.512 62.640 63.200 -0.081 0.000 0.786 89 S HN 0.428 nan 8.310 nan 0.000 0.492 90 N N 0.276 118.962 118.700 -0.023 0.000 2.270 90 N HA -0.080 4.660 4.740 0.000 0.000 0.181 90 N C 1.546 177.054 175.510 -0.004 0.000 1.016 90 N CA 1.234 54.277 53.050 -0.011 0.000 0.870 90 N CB -0.296 38.200 38.487 0.016 0.000 0.979 90 N HN 0.684 nan 8.380 nan 0.000 0.431 91 Y N 0.921 121.167 120.300 -0.090 0.000 2.263 91 Y HA -0.098 4.452 4.550 0.000 0.000 0.292 91 Y C 2.132 177.972 175.900 -0.101 0.000 1.130 91 Y CA 0.814 58.860 58.100 -0.090 0.000 1.179 91 Y CB -0.275 38.117 38.460 -0.113 0.000 0.998 91 Y HN -0.039 nan 8.280 nan 0.000 0.532 92 L N 0.991 122.117 121.223 -0.162 0.000 2.141 92 L HA -0.073 4.267 4.340 0.000 0.000 0.209 92 L C 2.211 178.947 176.870 -0.224 0.000 1.094 92 L CA 1.480 56.181 54.840 -0.231 0.000 0.763 92 L CB -0.719 41.244 42.059 -0.160 0.000 0.908 92 L HN 0.157 nan 8.230 nan 0.000 0.437 93 R N -1.171 119.226 120.500 -0.171 0.000 2.075 93 R HA -0.121 4.219 4.340 0.000 0.000 0.232 93 R C 2.189 178.416 176.300 -0.122 0.000 1.126 93 R CA 1.538 57.559 56.100 -0.132 0.000 0.963 93 R CB -0.273 29.970 30.300 -0.094 0.000 0.858 93 R HN 0.520 nan 8.270 nan 0.000 0.435 94 Q N 0.123 119.829 119.800 -0.157 0.000 2.061 94 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 94 Q C 2.190 178.109 176.000 -0.135 0.000 0.984 94 Q CA 1.144 56.867 55.803 -0.134 0.000 0.846 94 Q CB -0.023 28.616 28.738 -0.165 0.000 0.902 94 Q HN 0.260 nan 8.270 nan 0.000 0.421 95 Q N 0.099 119.725 119.800 -0.291 0.000 2.096 95 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 95 Q C 2.278 178.260 176.000 -0.030 0.000 0.982 95 Q CA 1.153 56.832 55.803 -0.206 0.000 0.850 95 Q CB -0.784 27.741 28.738 -0.356 0.000 0.901 95 Q HN 0.445 nan 8.270 nan 0.000 0.422 96 C N 0.763 120.029 119.300 -0.057 0.000 2.429 96 C HA -0.120 4.340 4.460 0.000 0.000 0.277 96 C C 2.558 177.578 174.990 0.050 0.000 1.262 96 C CA 0.727 59.756 59.018 0.018 0.000 1.733 96 C CB -1.331 26.403 27.740 -0.010 0.000 2.010 96 C HN 0.617 nan 8.230 nan 0.000 0.483 97 N N -1.055 117.661 118.700 0.027 0.000 2.084 97 N HA -0.205 4.535 4.740 0.000 0.000 0.190 97 N C 1.778 177.326 175.510 0.064 0.000 1.030 97 N CA 1.389 54.459 53.050 0.035 0.000 0.849 97 N CB -0.256 38.242 38.487 0.019 0.000 1.012 97 N HN 0.666 nan 8.380 nan 0.000 0.423 98 Y N 1.182 121.468 120.300 -0.023 0.000 2.181 98 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 98 Y C 2.765 178.706 175.900 0.069 0.000 1.146 98 Y CA 1.592 59.694 58.100 0.004 0.000 1.164 98 Y CB -0.603 37.853 38.460 -0.007 0.000 0.982 98 Y HN -0.028 nan 8.280 nan 0.000 0.515 99 S N -1.075 114.723 115.700 0.163 0.000 2.399 99 S HA -0.184 4.286 4.470 0.000 0.000 0.231 99 S C 2.158 176.799 174.600 0.069 0.000 1.022 99 S CA 1.695 59.987 58.200 0.155 0.000 0.983 99 S CB -0.500 62.776 63.200 0.127 0.000 0.803 99 S HN 0.584 nan 8.310 nan 0.000 0.480 100 S N 1.162 116.869 115.700 0.012 0.000 2.362 100 S HA 0.161 4.631 4.470 0.000 0.000 0.221 100 S C 1.780 176.338 174.600 -0.070 0.000 1.032 100 S CA 0.930 59.120 58.200 -0.015 0.000 0.973 100 S CB -0.364 62.832 63.200 -0.006 0.000 0.849 100 S HN 0.431 nan 8.310 nan 0.000 0.465 101 L N 1.010 122.162 121.223 -0.119 0.000 2.005 101 L HA -0.050 4.290 4.340 0.000 0.000 0.207 101 L C 2.321 179.032 176.870 -0.264 0.000 1.072 101 L CA 0.957 55.700 54.840 -0.162 0.000 0.744 101 L CB -0.628 41.342 42.059 -0.148 0.000 0.895 101 L HN 0.186 nan 8.230 nan 0.000 0.433 102 V N -1.358 118.286 119.914 -0.451 0.000 2.407 102 V HA -0.175 3.945 4.120 0.000 0.000 0.245 102 V C 1.627 177.276 176.094 -0.742 0.000 1.041 102 V CA 1.676 63.562 62.300 -0.689 0.000 1.040 102 V CB -0.330 30.826 31.823 -1.112 0.000 0.671 102 V HN 0.283 nan 8.190 nan 0.000 0.455 103 F N -0.928 118.901 119.950 -0.201 0.000 2.682 103 F HA 0.347 4.874 4.527 0.000 0.000 0.308 103 F C 1.134 176.879 175.800 -0.090 0.000 1.093 103 F CA 0.075 58.004 58.000 -0.119 0.000 1.244 103 F CB -0.367 38.578 39.000 -0.092 0.000 1.052 103 F HN 0.154 nan 8.300 nan 0.000 0.573 104 N N 1.869 120.589 118.700 0.033 0.000 2.714 104 N HA -0.259 4.481 4.740 0.000 0.000 0.253 104 N C -0.102 175.425 175.510 0.029 0.000 1.024 104 N CA 0.073 53.128 53.050 0.009 0.000 0.726 104 N CB -0.347 38.135 38.487 -0.007 0.000 0.908 104 N HN 0.389 nan 8.380 nan 0.000 0.542 105 R N 1.212 121.738 120.500 0.043 0.000 2.574 105 R HA 0.272 4.612 4.340 0.000 0.000 0.288 105 R C -1.012 175.270 176.300 -0.031 0.000 1.004 105 R CA -0.749 55.355 56.100 0.007 0.000 0.895 105 R CB 1.010 31.326 30.300 0.026 0.000 1.191 105 R HN 0.080 nan 8.270 nan 0.000 0.444 106 K N 3.318 123.654 120.400 -0.107 0.000 2.368 106 K HA 0.080 4.400 4.320 0.000 0.000 0.282 106 K C -0.174 176.371 176.600 -0.091 0.000 1.035 106 K CA -0.459 55.700 56.287 -0.212 0.000 0.973 106 K CB 0.665 32.854 32.500 -0.518 0.000 0.957 106 K HN 0.311 nan 8.250 nan 0.000 0.474 107 L N 3.313 124.568 121.223 0.054 0.000 2.513 107 L HA 0.056 4.396 4.340 0.000 0.000 0.272 107 L C -0.209 176.732 176.870 0.117 0.000 1.187 107 L CA 0.549 55.440 54.840 0.085 0.000 0.895 107 L CB 0.124 42.239 42.059 0.092 0.000 1.147 107 L HN 0.733 nan 8.230 nan 0.000 0.483 108 A N 4.830 127.654 122.820 0.008 0.000 2.462 108 A HA 0.303 4.623 4.320 0.000 0.000 0.243 108 A C 1.307 178.836 177.584 -0.092 0.000 1.076 108 A CA -0.050 51.959 52.037 -0.047 0.000 0.773 108 A CB 0.385 19.329 19.000 -0.094 0.000 1.010 108 A HN 0.795 nan 8.150 nan 0.000 0.493 109 V N 2.101 121.916 119.914 -0.165 0.000 2.282 109 V HA -0.287 3.833 4.120 0.000 0.000 0.249 109 V C 2.506 178.447 176.094 -0.254 0.000 1.057 109 V CA 2.631 64.807 62.300 -0.207 0.000 1.032 109 V CB -0.984 30.688 31.823 -0.251 0.000 0.645 109 V HN 1.127 nan 8.190 nan 0.000 0.447 110 E N 0.265 120.260 120.200 -0.343 0.000 2.118 110 E HA -0.309 4.041 4.350 0.000 0.000 0.195 110 E C 2.286 178.662 176.600 -0.375 0.000 0.992 110 E CA 1.707 57.901 56.400 -0.343 0.000 0.804 110 E CB -0.118 29.418 29.700 -0.273 0.000 0.741 110 E HN 0.493 nan 8.360 nan 0.000 0.458 111 R N 0.337 120.741 120.500 -0.160 0.000 2.073 111 R HA -0.021 4.319 4.340 0.000 0.000 0.229 111 R C 2.170 178.447 176.300 -0.039 0.000 1.120 111 R CA 1.554 57.654 56.100 -0.001 0.000 0.967 111 R CB -0.606 29.703 30.300 0.014 0.000 0.862 111 R HN 0.228 nan 8.270 nan 0.000 0.436 112 A N 0.010 122.779 122.820 -0.086 0.000 1.908 112 A HA -0.091 4.229 4.320 0.000 0.000 0.218 112 A C 2.401 179.933 177.584 -0.087 0.000 1.181 112 A CA 1.826 53.815 52.037 -0.080 0.000 0.627 112 A CB -1.575 17.357 19.000 -0.113 0.000 0.818 112 A HN 0.567 nan 8.150 nan 0.000 0.445 113 G N -1.179 107.526 108.800 -0.159 0.000 2.440 113 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 113 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 113 G C 1.489 176.334 174.900 -0.093 0.000 1.154 113 G CA 1.238 46.246 45.100 -0.155 0.000 0.767 113 G HN 0.669 nan 8.290 nan 0.000 0.552 114 H N 0.466 119.538 119.070 0.002 0.000 2.321 114 H HA 0.041 4.597 4.556 0.000 0.000 0.300 114 H C 2.813 178.158 175.328 0.029 0.000 1.087 114 H CA 1.096 57.153 56.048 0.014 0.000 1.319 114 H CB -0.600 29.162 29.762 -0.002 0.000 1.379 114 H HN 0.272 nan 8.280 nan 0.000 0.501 115 L N 0.232 121.552 121.223 0.160 0.000 2.012 115 L HA -0.207 4.133 4.340 0.000 0.000 0.210 115 L C 2.792 179.733 176.870 0.119 0.000 1.073 115 L CA 0.953 55.889 54.840 0.160 0.000 0.748 115 L CB -0.651 41.517 42.059 0.183 0.000 0.891 115 L HN 0.140 nan 8.230 nan 0.000 0.431 116 L N -0.730 120.522 121.223 0.048 0.000 1.989 116 L HA -0.334 4.006 4.340 0.000 0.000 0.211 116 L C 3.001 179.878 176.870 0.012 0.000 1.071 116 L CA 1.653 56.421 54.840 -0.120 0.000 0.749 116 L CB -0.732 41.136 42.059 -0.319 0.000 0.890 116 L HN 0.546 nan 8.230 nan 0.000 0.431 117 C N 0.730 120.115 119.300 0.141 0.000 2.367 117 C HA -0.254 4.206 4.460 0.000 0.000 0.276 117 C C 2.477 177.540 174.990 0.122 0.000 1.195 117 C CA 1.703 60.840 59.018 0.197 0.000 1.756 117 C CB -0.883 26.956 27.740 0.166 0.000 2.046 117 C HN 0.561 nan 8.230 nan 0.000 0.453 118 D N -0.017 120.433 120.400 0.083 0.000 2.218 118 D HA -0.125 4.515 4.640 0.000 0.000 0.204 118 D C 2.206 178.510 176.300 0.007 0.000 0.976 118 D CA 1.181 55.208 54.000 0.046 0.000 0.853 118 D CB -0.504 40.322 40.800 0.043 0.000 0.939 118 D HN 0.693 nan 8.370 nan 0.000 0.481 119 K N 0.593 120.960 120.400 -0.054 0.000 2.076 119 K HA 0.001 4.321 4.320 0.000 0.000 0.204 119 K C 2.046 178.654 176.600 0.012 0.000 1.051 119 K CA 0.900 57.099 56.287 -0.147 0.000 0.949 119 K CB 0.066 32.275 32.500 -0.485 0.000 0.726 119 K HN -0.018 nan 8.250 nan 0.000 0.443 120 A N 1.429 124.293 122.820 0.073 0.000 1.908 120 A HA -0.220 4.101 4.320 0.000 0.000 0.218 120 A C 2.121 179.821 177.584 0.193 0.000 1.181 120 A CA 1.479 53.671 52.037 0.259 0.000 0.627 120 A CB -0.696 18.528 19.000 0.374 0.000 0.818 120 A HN 0.430 nan 8.150 nan 0.000 0.445 121 Q N 0.278 120.144 119.800 0.109 0.000 2.181 121 Q HA -0.197 4.143 4.340 0.000 0.000 0.205 121 Q C 1.759 177.782 176.000 0.038 0.000 0.980 121 Q CA 1.883 57.721 55.803 0.058 0.000 0.862 121 Q CB -0.217 28.547 28.738 0.043 0.000 0.905 121 Q HN 0.744 nan 8.270 nan 0.000 0.429 122 K N 0.015 120.440 120.400 0.042 0.000 2.209 122 K HA -0.087 4.233 4.320 0.000 0.000 0.204 122 K C 1.174 177.777 176.600 0.005 0.000 1.048 122 K CA 1.228 57.526 56.287 0.018 0.000 0.940 122 K CB -0.092 32.415 32.500 0.011 0.000 0.729 122 K HN 0.355 nan 8.250 nan 0.000 0.451 123 N N 0.432 119.142 118.700 0.018 0.000 2.322 123 N HA -0.029 4.711 4.740 0.000 0.000 0.216 123 N C 0.409 175.892 175.510 -0.044 0.000 1.144 123 N CA 0.418 53.445 53.050 -0.039 0.000 0.830 123 N CB 0.547 38.971 38.487 -0.107 0.000 1.034 123 N HN 0.179 nan 8.380 nan 0.000 0.484 124 T N -3.686 110.849 114.554 -0.033 0.000 3.111 124 T HA 0.122 4.472 4.350 0.000 0.000 0.284 124 T C 0.931 175.577 174.700 -0.089 0.000 0.983 124 T CA -0.294 61.768 62.100 -0.064 0.000 0.900 124 T CB 0.556 69.389 68.868 -0.058 0.000 1.132 124 T HN 0.013 nan 8.240 nan 0.000 0.531 125 Q N 0.211 119.977 119.800 -0.057 0.000 2.126 125 Q HA 0.397 4.737 4.340 0.000 0.000 0.233 125 Q C -0.631 175.356 176.000 -0.021 0.000 0.788 125 Q CA -0.100 55.670 55.803 -0.055 0.000 0.968 125 Q CB 1.183 29.902 28.738 -0.031 0.000 1.163 125 Q HN 0.385 nan 8.270 nan 0.000 0.471 126 S N 0.368 116.065 115.700 -0.006 0.000 2.482 126 S HA 0.304 4.774 4.470 0.000 0.000 0.303 126 S C -1.177 173.464 174.600 0.068 0.000 1.091 126 S CA -0.586 57.633 58.200 0.031 0.000 1.057 126 S CB 0.934 64.144 63.200 0.017 0.000 1.031 126 S HN 0.280 nan 8.310 nan 0.000 0.485 127 Y N 2.284 122.559 120.300 -0.042 0.000 2.683 127 Y HA 0.346 4.896 4.550 -0.000 0.000 0.340 127 Y C 1.397 177.274 175.900 -0.039 0.000 1.245 127 Y CA 1.718 59.795 58.100 -0.039 0.000 1.485 127 Y CB -0.087 38.355 38.460 -0.029 0.000 1.328 127 Y HN 0.963 nan 8.280 nan 0.000 0.603 128 G N 2.604 111.069 108.800 -0.559 0.000 2.527 128 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 128 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 128 G C 0.706 175.452 174.900 -0.256 0.000 1.177 128 G CA 0.111 44.914 45.100 -0.493 0.000 0.695 128 G HN 1.313 nan 8.290 nan 0.000 0.517 129 G N 0.484 109.184 108.800 -0.167 0.000 2.684 129 G HA2 0.607 4.567 3.960 0.000 0.000 0.255 129 G HA3 0.607 4.567 3.960 0.000 0.000 0.255 129 G C 0.162 174.976 174.900 -0.143 0.000 1.219 129 G CA 0.555 45.566 45.100 -0.148 0.000 0.901 129 G HN 1.368 nan 8.290 nan 0.000 0.548 130 R N -0.155 120.243 120.500 -0.169 0.000 2.725 130 R HA 0.557 4.897 4.340 0.000 0.000 0.277 130 R C -3.165 173.021 176.300 -0.190 0.000 0.987 130 R CA -1.656 54.357 56.100 -0.145 0.000 0.901 130 R CB 1.606 31.829 30.300 -0.127 0.000 1.207 130 R HN 0.252 nan 8.270 nan 0.000 0.463 131 P HA 0.041 nan 4.420 nan 0.000 0.272 131 P C -1.151 176.096 177.300 -0.088 0.000 1.230 131 P CA -0.145 62.915 63.100 -0.067 0.000 0.788 131 P CB 0.230 31.925 31.700 -0.008 0.000 0.949 132 Y N -0.318 120.005 120.300 0.039 0.000 2.346 132 Y HA 0.385 4.935 4.550 0.000 0.000 0.330 132 Y C 1.778 177.714 175.900 0.060 0.000 1.178 132 Y CA 0.418 58.558 58.100 0.066 0.000 1.331 132 Y CB 0.267 38.807 38.460 0.135 0.000 1.253 132 Y HN 0.391 nan 8.280 nan 0.000 0.529 133 G N 2.199 111.113 108.800 0.190 0.000 4.420 133 G HA2 0.425 4.385 3.960 0.000 0.000 0.299 133 G HA3 0.425 4.385 3.960 0.000 0.000 0.299 133 G C -1.300 173.682 174.900 0.136 0.000 1.343 133 G CA -0.127 45.051 45.100 0.129 0.000 1.272 133 G HN 0.488 nan 8.290 nan 0.000 0.610 134 V N -0.194 119.826 119.914 0.176 0.000 3.048 134 V HA 0.866 4.986 4.120 0.000 0.000 0.303 134 V C -0.027 176.175 176.094 0.179 0.000 1.214 134 V CA -0.264 62.133 62.300 0.162 0.000 0.984 134 V CB 2.182 34.109 31.823 0.172 0.000 1.054 134 V HN 0.444 nan 8.190 nan 0.000 0.430 135 G N 4.690 113.573 108.800 0.137 0.000 2.410 135 G HA2 0.749 4.709 3.960 0.000 0.000 0.330 135 G HA3 0.749 4.709 3.960 0.000 0.000 0.330 135 G C -1.489 173.533 174.900 0.203 0.000 1.142 135 G CA -0.671 44.510 45.100 0.136 0.000 0.902 135 G HN 0.813 nan 8.290 nan 0.000 0.491 136 L N 0.801 122.190 121.223 0.278 0.000 2.431 136 L HA 0.484 4.824 4.340 0.000 0.000 0.266 136 L C -0.694 176.268 176.870 0.154 0.000 0.978 136 L CA -0.729 54.229 54.840 0.197 0.000 0.822 136 L CB 2.493 44.646 42.059 0.157 0.000 1.310 136 L HN 0.215 nan 8.230 nan 0.000 0.409 137 L N 4.194 125.476 121.223 0.098 0.000 2.319 137 L HA 0.559 4.899 4.340 0.000 0.000 0.281 137 L C -0.835 176.076 176.870 0.067 0.000 1.005 137 L CA -0.462 54.429 54.840 0.086 0.000 0.828 137 L CB 1.867 43.976 42.059 0.083 0.000 1.227 137 L HN 0.461 nan 8.230 nan 0.000 0.415 138 I N 5.054 125.656 120.570 0.052 0.000 2.354 138 I HA 0.446 4.616 4.170 0.000 0.000 0.292 138 I C 0.020 176.171 176.117 0.056 0.000 0.989 138 I CA -0.327 60.985 61.300 0.020 0.000 1.188 138 I CB 1.653 39.633 38.000 -0.034 0.000 1.342 138 I HN 0.447 nan 8.210 nan 0.000 0.457 139 I N 2.351 122.974 120.570 0.089 0.000 2.646 139 I HA 1.062 5.232 4.170 0.000 0.000 0.299 139 I C -0.209 175.993 176.117 0.142 0.000 1.036 139 I CA -0.461 60.925 61.300 0.144 0.000 1.074 139 I CB 2.270 40.385 38.000 0.192 0.000 1.258 139 I HN 0.633 nan 8.210 nan 0.000 0.430 140 G N 3.078 111.986 108.800 0.179 0.000 2.616 140 G HA2 0.426 4.386 3.960 0.000 0.000 0.294 140 G HA3 0.426 4.386 3.960 0.000 0.000 0.294 140 G C -2.668 172.414 174.900 0.303 0.000 1.489 140 G CA -0.580 44.629 45.100 0.183 0.000 0.836 140 G HN 0.677 nan 8.290 nan 0.000 0.527 141 Y N 2.263 122.679 120.300 0.194 0.000 2.328 141 Y HA 0.533 5.083 4.550 0.000 0.000 0.333 141 Y C -0.307 175.726 175.900 0.222 0.000 0.958 141 Y CA -0.624 57.580 58.100 0.172 0.000 1.167 141 Y CB 1.288 39.797 38.460 0.082 0.000 1.151 141 Y HN 0.836 nan 8.280 nan 0.000 0.470 142 D N 2.321 122.670 120.400 -0.086 0.000 2.784 142 D HA 0.254 4.894 4.640 0.000 0.000 0.256 142 D C 0.506 176.688 176.300 -0.196 0.000 1.129 142 D CA -0.600 53.369 54.000 -0.052 0.000 1.102 142 D CB 0.674 41.491 40.800 0.029 0.000 1.330 142 D HN 0.291 nan 8.370 nan 0.000 0.626 143 K N -0.824 119.512 120.400 -0.107 0.000 2.362 143 K HA -0.061 4.259 4.320 0.000 0.000 0.202 143 K C 0.916 177.459 176.600 -0.095 0.000 1.045 143 K CA 1.467 57.698 56.287 -0.093 0.000 0.936 143 K CB -0.254 32.209 32.500 -0.061 0.000 0.747 143 K HN 0.506 nan 8.250 nan 0.000 0.467 144 S N -0.899 114.766 115.700 -0.058 0.000 2.588 144 S HA 0.366 4.836 4.470 0.000 0.000 0.245 144 S C 0.606 175.122 174.600 -0.140 0.000 1.021 144 S CA -0.106 58.081 58.200 -0.022 0.000 1.006 144 S CB 0.761 64.012 63.200 0.086 0.000 0.830 144 S HN 0.437 nan 8.310 nan 0.000 0.468 145 G N 1.212 109.752 108.800 -0.433 0.000 2.482 145 G HA2 0.248 4.208 3.960 0.000 0.000 0.214 145 G HA3 0.248 4.208 3.960 0.000 0.000 0.214 145 G C -0.111 174.305 174.900 -0.807 0.000 1.271 145 G CA -0.480 44.173 45.100 -0.745 0.000 0.944 145 G HN 1.376 nan 8.290 nan 0.000 0.568 146 A N 0.306 122.916 122.820 -0.351 0.000 2.327 146 A HA 0.774 5.094 4.320 0.000 0.000 0.283 146 A C 0.053 177.371 177.584 -0.443 0.000 1.127 146 A CA 0.080 52.078 52.037 -0.065 0.000 0.810 146 A CB 0.431 19.538 19.000 0.179 0.000 1.066 146 A HN 1.049 nan 8.150 nan 0.000 0.492 147 H N 0.324 119.435 119.070 0.067 0.000 2.980 147 H HA 0.621 5.177 4.556 0.000 0.000 0.367 147 H C -1.748 173.604 175.328 0.040 0.000 1.206 147 H CA -0.601 55.460 56.048 0.021 0.000 1.126 147 H CB 1.854 31.605 29.762 -0.019 0.000 1.838 147 H HN 0.578 nan 8.280 nan 0.000 0.552 148 L N 2.306 123.615 121.223 0.144 0.000 2.470 148 L HA 0.430 4.770 4.340 0.000 0.000 0.268 148 L C -2.021 174.885 176.870 0.060 0.000 0.964 148 L CA -0.504 54.394 54.840 0.097 0.000 0.839 148 L CB 1.482 43.593 42.059 0.088 0.000 1.276 148 L HN 0.334 nan 8.230 nan 0.000 0.403 149 L N 3.627 124.880 121.223 0.051 0.000 2.354 149 L HA 0.628 4.968 4.340 0.000 0.000 0.269 149 L C -0.444 176.461 176.870 0.059 0.000 1.005 149 L CA -0.232 54.627 54.840 0.033 0.000 0.819 149 L CB 1.998 44.060 42.059 0.006 0.000 1.311 149 L HN 0.701 nan 8.230 nan 0.000 0.423 150 E N 1.943 122.180 120.200 0.061 0.000 2.165 150 E HA 0.322 4.672 4.350 0.000 0.000 0.266 150 E C -1.812 174.855 176.600 0.112 0.000 0.889 150 E CA -0.590 55.858 56.400 0.079 0.000 0.756 150 E CB 1.264 30.991 29.700 0.046 0.000 1.131 150 E HN 0.393 nan 8.360 nan 0.000 0.411 151 F N 4.336 124.278 119.950 -0.013 0.000 2.427 151 F HA 0.377 4.904 4.527 0.000 0.000 0.346 151 F C -0.859 174.936 175.800 -0.008 0.000 1.120 151 F CA -0.478 57.510 58.000 -0.021 0.000 1.033 151 F CB 1.152 40.129 39.000 -0.039 0.000 1.126 151 F HN 0.315 nan 8.300 nan 0.000 0.462 152 Q N 7.290 126.574 119.800 -0.859 0.000 2.337 152 Q HA 0.316 4.656 4.340 0.000 0.000 0.266 152 Q C -2.095 173.309 176.000 -0.993 0.000 1.023 152 Q CA -2.253 53.128 55.803 -0.704 0.000 0.829 152 Q CB 1.827 30.378 28.738 -0.312 0.000 1.306 152 Q HN 0.416 nan 8.270 nan 0.000 0.449 153 P HA -0.201 nan 4.420 nan 0.000 0.219 153 P C 1.069 178.277 177.300 -0.153 0.000 1.144 153 P CA 1.563 64.502 63.100 -0.268 0.000 0.806 153 P CB 0.321 31.996 31.700 -0.041 0.000 0.771 154 S N -2.346 113.242 115.700 -0.187 0.000 2.447 154 S HA 0.076 4.546 4.470 0.000 0.000 0.233 154 S C 1.825 176.372 174.600 -0.088 0.000 1.006 154 S CA 1.070 59.206 58.200 -0.108 0.000 0.957 154 S CB -1.089 62.051 63.200 -0.101 0.000 0.773 154 S HN 0.306 nan 8.310 nan 0.000 0.507 155 G N 1.139 109.844 108.800 -0.159 0.000 2.231 155 G HA2 -0.194 3.766 3.960 0.000 0.000 0.206 155 G HA3 -0.194 3.766 3.960 0.000 0.000 0.206 155 G C -0.251 174.627 174.900 -0.038 0.000 0.996 155 G CA -0.282 44.793 45.100 -0.041 0.000 0.645 155 G HN 0.461 nan 8.290 nan 0.000 0.498 156 N N 1.229 119.869 118.700 -0.100 0.000 2.427 156 N HA 0.369 5.109 4.740 0.000 0.000 0.269 156 N C -0.096 175.384 175.510 -0.049 0.000 1.235 156 N CA 0.575 53.592 53.050 -0.055 0.000 0.934 156 N CB 1.734 40.183 38.487 -0.062 0.000 1.121 156 N HN 0.227 nan 8.380 nan 0.000 0.480 157 V N 2.338 122.269 119.914 0.030 0.000 2.459 157 V HA 0.471 4.591 4.120 0.000 0.000 0.295 157 V C 0.326 176.432 176.094 0.021 0.000 1.029 157 V CA -0.506 61.832 62.300 0.063 0.000 0.874 157 V CB 1.993 33.886 31.823 0.117 0.000 0.985 157 V HN 0.547 nan 8.190 nan 0.000 0.438 158 T N 3.316 117.878 114.554 0.014 0.000 2.893 158 T HA 0.413 4.763 4.350 0.000 0.000 0.293 158 T C -0.750 173.943 174.700 -0.011 0.000 1.027 158 T CA -0.561 61.537 62.100 -0.003 0.000 0.988 158 T CB 2.126 70.993 68.868 -0.001 0.000 1.043 158 T HN 0.787 nan 8.240 nan 0.000 0.461 159 E N 2.619 122.800 120.200 -0.032 0.000 2.174 159 E HA 0.606 4.956 4.350 0.000 0.000 0.282 159 E C -1.120 175.434 176.600 -0.076 0.000 0.992 159 E CA -0.484 55.890 56.400 -0.043 0.000 0.803 159 E CB 0.506 30.176 29.700 -0.049 0.000 1.090 159 E HN 0.437 nan 8.360 nan 0.000 0.396 160 L N 3.157 124.339 121.223 -0.068 0.000 2.277 160 L HA 0.340 4.680 4.340 0.000 0.000 0.254 160 L C -0.074 176.738 176.870 -0.096 0.000 1.044 160 L CA -0.956 53.833 54.840 -0.085 0.000 0.842 160 L CB 0.749 42.816 42.059 0.014 0.000 1.422 160 L HN 0.601 nan 8.230 nan 0.000 0.422 161 Y N 0.098 120.419 120.300 0.035 0.000 2.365 161 Y HA 0.350 4.900 4.550 -0.000 0.000 0.293 161 Y C 1.192 177.116 175.900 0.040 0.000 1.119 161 Y CA 0.606 58.725 58.100 0.032 0.000 1.203 161 Y CB 0.429 38.901 38.460 0.020 0.000 1.026 161 Y HN 0.605 nan 8.280 nan 0.000 0.549 162 G N -2.046 106.873 108.800 0.198 0.000 2.523 162 G HA2 0.484 4.444 3.960 0.000 0.000 0.291 162 G HA3 0.484 4.444 3.960 0.000 0.000 0.291 162 G C -1.273 173.693 174.900 0.109 0.000 1.450 162 G CA -0.036 45.147 45.100 0.138 0.000 0.790 162 G HN -0.078 nan 8.290 nan 0.000 0.496 163 T N -1.893 112.718 114.554 0.096 0.000 2.632 163 T HA 0.788 5.138 4.350 0.000 0.000 0.290 163 T C -1.686 173.061 174.700 0.078 0.000 1.899 163 T CA 0.757 62.906 62.100 0.081 0.000 0.946 163 T CB 0.921 69.829 68.868 0.067 0.000 2.024 163 T HN 2.437 nan 8.240 nan 0.000 0.471 164 A N 1.049 123.909 122.820 0.068 0.000 2.604 164 A HA 0.849 5.170 4.320 0.000 0.000 0.295 164 A C -1.412 176.204 177.584 0.054 0.000 1.067 164 A CA -0.614 51.461 52.037 0.063 0.000 0.683 164 A CB 1.007 20.046 19.000 0.064 0.000 1.281 164 A HN 1.351 nan 8.150 nan 0.000 0.407 165 I N -1.402 119.199 120.570 0.052 0.000 2.969 165 I HA 0.976 5.146 4.170 0.000 0.000 0.307 165 I C 0.289 176.433 176.117 0.046 0.000 1.149 165 I CA -0.419 60.909 61.300 0.047 0.000 1.008 165 I CB 2.110 40.138 38.000 0.047 0.000 1.232 165 I HN 2.082 nan 8.210 nan 0.000 0.435 166 G N 1.968 110.793 108.800 0.042 0.000 2.422 166 G HA2 0.366 4.326 3.960 0.000 0.000 0.607 166 G HA3 0.366 4.326 3.960 0.000 0.000 0.607 166 G C -0.733 174.190 174.900 0.037 0.000 1.270 166 G CA -0.381 44.743 45.100 0.041 0.000 0.992 166 G HN 1.474 nan 8.290 nan 0.000 0.499 167 A N -0.360 122.481 122.820 0.035 0.000 2.440 167 A HA 0.690 5.010 4.320 0.000 0.000 0.251 167 A C 1.448 179.050 177.584 0.031 0.000 1.089 167 A CA 1.337 53.393 52.037 0.031 0.000 0.779 167 A CB -0.220 18.797 19.000 0.029 0.000 1.022 167 A HN 1.953 nan 8.150 nan 0.000 0.492 168 R N 0.650 121.168 120.500 0.030 0.000 4.000 168 R HA -0.245 4.095 4.340 0.000 0.000 0.362 168 R C 1.599 177.919 176.300 0.033 0.000 1.183 168 R CA 1.159 57.276 56.100 0.029 0.000 1.011 168 R CB -2.555 27.760 30.300 0.025 0.000 1.501 168 R HN 1.094 nan 8.270 nan 0.000 0.553 169 S N 0.158 115.880 115.700 0.036 0.000 2.383 169 S HA -0.306 4.164 4.470 0.000 0.000 0.229 169 S C 1.748 176.376 174.600 0.047 0.000 1.030 169 S CA 1.410 59.635 58.200 0.041 0.000 1.002 169 S CB -0.121 63.105 63.200 0.042 0.000 0.829 169 S HN 0.409 nan 8.310 nan 0.000 0.467 170 Q N 2.293 122.119 119.800 0.043 0.000 2.308 170 Q HA -0.011 4.329 4.340 0.000 0.000 0.209 170 Q C 1.891 177.923 176.000 0.054 0.000 0.985 170 Q CA 1.802 57.633 55.803 0.046 0.000 0.881 170 Q CB -1.366 27.396 28.738 0.040 0.000 0.917 170 Q HN 0.657 nan 8.270 nan 0.000 0.443 171 G N -0.132 108.699 108.800 0.051 0.000 2.484 171 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 171 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 171 G C 1.466 176.417 174.900 0.086 0.000 1.219 171 G CA 1.343 46.477 45.100 0.057 0.000 0.791 171 G HN 0.553 nan 8.290 nan 0.000 0.550 172 A N 0.603 123.470 122.820 0.078 0.000 1.883 172 A HA -0.088 4.232 4.320 0.000 0.000 0.217 172 A C 2.242 179.924 177.584 0.164 0.000 1.186 172 A CA 2.318 54.426 52.037 0.120 0.000 0.624 172 A CB -0.537 18.509 19.000 0.078 0.000 0.822 172 A HN 0.415 nan 8.150 nan 0.000 0.444 173 K N -1.076 119.389 120.400 0.109 0.000 2.160 173 K HA -0.160 4.160 4.320 0.000 0.000 0.206 173 K C 1.958 178.611 176.600 0.088 0.000 1.047 173 K CA 1.899 58.242 56.287 0.094 0.000 0.930 173 K CB -0.246 32.295 32.500 0.069 0.000 0.720 173 K HN 0.521 nan 8.250 nan 0.000 0.450 174 T N -0.362 114.248 114.554 0.094 0.000 2.770 174 T HA -0.147 4.203 4.350 0.000 0.000 0.263 174 T C 1.360 176.106 174.700 0.077 0.000 1.039 174 T CA 1.248 63.392 62.100 0.074 0.000 1.142 174 T CB -0.425 68.487 68.868 0.073 0.000 0.868 174 T HN 0.366 nan 8.240 nan 0.000 0.435 175 Y N 1.972 122.283 120.300 0.019 0.000 2.128 175 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 175 Y C 1.951 177.861 175.900 0.016 0.000 1.154 175 Y CA 1.251 59.360 58.100 0.016 0.000 1.149 175 Y CB -0.572 37.898 38.460 0.017 0.000 0.976 175 Y HN 0.115 nan 8.280 nan 0.000 0.505 176 L N 0.114 121.340 121.223 0.005 0.000 1.994 176 L HA -0.221 4.119 4.340 0.000 0.000 0.208 176 L C 2.548 179.351 176.870 -0.111 0.000 1.071 176 L CA 1.961 56.759 54.840 -0.071 0.000 0.745 176 L CB -0.719 41.393 42.059 0.088 0.000 0.892 176 L HN 0.248 nan 8.230 nan 0.000 0.431 177 E N -0.334 119.844 120.200 -0.037 0.000 2.273 177 E HA -0.249 4.101 4.350 0.000 0.000 0.198 177 E C 2.350 178.904 176.600 -0.077 0.000 1.002 177 E CA 0.819 57.202 56.400 -0.029 0.000 0.828 177 E CB 0.171 29.875 29.700 0.006 0.000 0.747 177 E HN 0.193 nan 8.360 nan 0.000 0.491 178 R N -0.615 119.804 120.500 -0.136 0.000 2.075 178 R HA 0.013 4.353 4.340 0.000 0.000 0.220 178 R C 1.892 178.060 176.300 -0.220 0.000 1.118 178 R CA 1.459 57.464 56.100 -0.158 0.000 0.986 178 R CB -0.289 29.916 30.300 -0.157 0.000 0.884 178 R HN 0.120 nan 8.270 nan 0.000 0.439 179 T N 2.171 116.505 114.554 -0.368 0.000 3.055 179 T HA -0.015 4.335 4.350 0.000 0.000 0.265 179 T C 1.077 175.652 174.700 -0.208 0.000 1.111 179 T CA -0.247 61.645 62.100 -0.346 0.000 1.118 179 T CB -0.221 68.299 68.868 -0.580 0.000 0.909 179 T HN 0.014 nan 8.240 nan 0.000 0.501 184 G N 1.583 110.465 108.800 0.136 0.000 2.225 184 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 184 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 184 G C 0.126 175.038 174.900 0.020 0.000 1.024 184 G CA 0.702 45.863 45.100 0.101 0.000 0.784 184 G HN 0.680 nan 8.290 nan 0.000 0.507 185 N N -0.402 118.265 118.700 -0.053 0.000 2.824 185 N HA 0.266 5.006 4.740 0.000 0.000 0.224 185 N C -1.070 174.331 175.510 -0.182 0.000 1.418 185 N CA -0.912 52.084 53.050 -0.089 0.000 0.743 185 N CB 1.127 39.592 38.487 -0.035 0.000 1.395 185 N HN 0.019 nan 8.380 nan 0.000 0.548 186 P HA -0.168 nan 4.420 nan 0.000 0.215 186 P C 0.529 177.760 177.300 -0.114 0.000 1.157 186 P CA 1.196 64.069 63.100 -0.379 0.000 0.868 186 P CB 0.374 31.825 31.700 -0.415 0.000 0.788 187 D N -0.168 120.215 120.400 -0.028 0.000 2.133 187 D HA -0.180 4.460 4.640 0.000 0.000 0.195 187 D C 1.985 178.347 176.300 0.103 0.000 0.997 187 D CA 1.136 55.198 54.000 0.103 0.000 0.840 187 D CB -0.207 40.619 40.800 0.043 0.000 0.947 187 D HN 0.225 nan 8.370 nan 0.000 0.452 188 E N 0.903 121.119 120.200 0.026 0.000 2.015 188 E HA -0.089 4.261 4.350 0.000 0.000 0.191 188 E C 2.440 179.059 176.600 0.030 0.000 0.991 188 E CA 0.021 56.439 56.400 0.031 0.000 0.802 188 E CB -0.681 29.026 29.700 0.010 0.000 0.759 188 E HN 0.298 nan 8.360 nan 0.000 0.447 189 L N 0.866 122.087 121.223 -0.002 0.000 2.089 189 L HA -0.240 4.100 4.340 0.000 0.000 0.213 189 L C 2.361 179.231 176.870 0.001 0.000 1.079 189 L CA 1.185 56.028 54.840 0.005 0.000 0.758 189 L CB -0.251 41.799 42.059 -0.014 0.000 0.891 189 L HN 0.155 nan 8.230 nan 0.000 0.433 190 I N -0.600 119.952 120.570 -0.029 0.000 2.202 190 I HA -0.319 3.851 4.170 0.000 0.000 0.242 190 I C 2.474 178.559 176.117 -0.054 0.000 1.091 190 I CA 1.195 62.425 61.300 -0.117 0.000 1.368 190 I CB -0.315 37.479 38.000 -0.343 0.000 1.058 190 I HN 0.197 nan 8.210 nan 0.000 0.410 191 K N 0.967 121.409 120.400 0.069 0.000 2.103 191 K HA -0.161 4.159 4.320 0.000 0.000 0.207 191 K C 2.199 178.833 176.600 0.057 0.000 1.048 191 K CA 1.502 57.850 56.287 0.102 0.000 0.930 191 K CB -0.203 32.368 32.500 0.118 0.000 0.716 191 K HN 0.324 nan 8.250 nan 0.000 0.444 192 A N 0.729 123.590 122.820 0.069 0.000 1.969 192 A HA -0.047 4.273 4.320 0.000 0.000 0.218 192 A C 2.291 179.943 177.584 0.113 0.000 1.169 192 A CA 1.728 53.837 52.037 0.120 0.000 0.635 192 A CB -0.724 18.348 19.000 0.120 0.000 0.810 192 A HN 0.428 nan 8.150 nan 0.000 0.445 193 G N -0.647 108.181 108.800 0.048 0.000 2.396 193 G HA2 -0.012 3.948 3.960 0.000 0.000 0.214 193 G HA3 -0.012 3.948 3.960 0.000 0.000 0.214 193 G C 1.431 176.318 174.900 -0.021 0.000 1.166 193 G CA 1.098 46.214 45.100 0.027 0.000 0.793 193 G HN 0.293 nan 8.290 nan 0.000 0.533 194 V N 0.798 120.687 119.914 -0.043 0.000 2.515 194 V HA -0.132 3.988 4.120 0.000 0.000 0.250 194 V C 2.505 178.542 176.094 -0.096 0.000 1.058 194 V CA 2.107 64.373 62.300 -0.055 0.000 1.064 194 V CB -0.270 31.538 31.823 -0.025 0.000 0.675 194 V HN 0.576 nan 8.190 nan 0.000 0.461 195 E N 0.479 120.601 120.200 -0.130 0.000 2.106 195 E HA -0.169 4.181 4.350 0.000 0.000 0.192 195 E C 2.208 178.464 176.600 -0.574 0.000 0.984 195 E CA 1.180 57.411 56.400 -0.283 0.000 0.806 195 E CB -0.180 29.378 29.700 -0.237 0.000 0.750 195 E HN 0.568 nan 8.360 nan 0.000 0.458 196 A N 1.378 123.900 122.820 -0.496 0.000 1.873 196 A HA -0.126 4.194 4.320 0.000 0.000 0.215 196 A C 2.243 179.719 177.584 -0.180 0.000 1.186 196 A CA 1.077 52.864 52.037 -0.417 0.000 0.616 196 A CB -0.611 18.458 19.000 0.114 0.000 0.823 196 A HN 0.463 nan 8.150 nan 0.000 0.442 197 I N 0.873 121.384 120.570 -0.099 0.000 2.454 197 I HA -0.211 3.959 4.170 0.000 0.000 0.254 197 I C 2.234 178.313 176.117 -0.063 0.000 1.156 197 I CA 1.659 62.930 61.300 -0.049 0.000 1.433 197 I CB -0.043 37.941 38.000 -0.026 0.000 1.082 197 I HN 0.452 nan 8.210 nan 0.000 0.432 198 S N -0.462 115.175 115.700 -0.104 0.000 2.515 198 S HA -0.163 4.307 4.470 0.000 0.000 0.231 198 S C 1.611 176.162 174.600 -0.081 0.000 0.987 198 S CA 0.416 58.566 58.200 -0.084 0.000 0.936 198 S CB -0.203 62.941 63.200 -0.093 0.000 0.766 198 S HN 0.426 nan 8.310 nan 0.000 0.528 199 Q N 1.050 120.786 119.800 -0.107 0.000 2.444 199 Q HA 0.308 4.648 4.340 0.000 0.000 0.206 199 Q C 0.929 176.920 176.000 -0.015 0.000 0.948 199 Q CA 0.266 56.031 55.803 -0.062 0.000 0.946 199 Q CB -0.050 28.652 28.738 -0.062 0.000 1.027 199 Q HN 0.518 nan 8.270 nan 0.000 0.513 200 S N -1.208 114.484 115.700 -0.013 0.000 2.701 200 S HA 0.300 4.770 4.470 0.000 0.000 0.242 200 S C 0.212 174.816 174.600 0.007 0.000 1.025 200 S CA -0.302 57.902 58.200 0.007 0.000 1.016 200 S CB 0.588 63.797 63.200 0.015 0.000 0.977 200 S HN 0.203 nan 8.310 nan 0.000 0.546 201 L N 0.947 122.170 121.223 -0.001 0.000 2.505 201 L HA 0.483 4.823 4.340 0.000 0.000 0.226 201 L C 1.407 178.282 176.870 0.008 0.000 1.211 201 L CA -0.047 54.796 54.840 0.005 0.000 0.828 201 L CB 0.362 42.420 42.059 -0.002 0.000 1.331 201 L HN 0.182 nan 8.230 nan 0.000 0.513 202 R N -1.032 119.475 120.500 0.011 0.000 3.232 202 R HA -0.115 4.225 4.340 0.000 0.000 0.029 202 R C 1.154 177.462 176.300 0.014 0.000 0.819 202 R CA 0.597 56.704 56.100 0.012 0.000 3.071 202 R CB -0.950 29.358 30.300 0.014 0.000 0.949 202 R HN 0.703 nan 8.270 nan 0.000 0.534 203 D N 0.761 121.171 120.400 0.018 0.000 2.108 203 D HA -0.160 4.480 4.640 0.000 0.000 0.190 203 D C 0.483 176.796 176.300 0.021 0.000 0.995 203 D CA 2.177 56.189 54.000 0.020 0.000 0.834 203 D CB 0.169 40.984 40.800 0.024 0.000 0.967 203 D HN 0.476 nan 8.370 nan 0.000 0.446 211 S N 5.235 120.932 115.700 -0.004 0.000 2.605 211 S HA 0.879 5.349 4.470 0.000 0.000 0.308 211 S C -1.028 173.567 174.600 -0.009 0.000 1.113 211 S CA -0.436 57.768 58.200 0.006 0.000 1.049 211 S CB 0.618 63.831 63.200 0.021 0.000 1.001 211 S HN 0.525 nan 8.310 nan 0.000 0.480 212 I N 3.361 123.924 120.570 -0.011 0.000 2.608 212 I HA 0.751 4.921 4.170 0.000 0.000 0.295 212 I C -0.169 175.885 176.117 -0.105 0.000 1.049 212 I CA -0.876 60.394 61.300 -0.049 0.000 1.063 212 I CB 2.115 40.063 38.000 -0.087 0.000 1.248 212 I HN 0.706 nan 8.210 nan 0.000 0.424 213 A N 6.498 129.213 122.820 -0.175 0.000 2.454 213 A HA 0.928 5.248 4.320 0.000 0.000 0.302 213 A C -1.301 176.068 177.584 -0.359 0.000 1.079 213 A CA -0.550 51.246 52.037 -0.402 0.000 0.731 213 A CB 2.119 20.871 19.000 -0.413 0.000 1.299 213 A HN 0.741 nan 8.150 nan 0.000 0.413 214 I N 0.792 121.056 120.570 -0.510 0.000 2.913 214 I HA 0.751 4.921 4.170 0.000 0.000 0.302 214 I C -1.828 174.144 176.117 -0.242 0.000 1.246 214 I CA -0.874 60.280 61.300 -0.242 0.000 1.010 214 I CB 2.177 40.143 38.000 -0.057 0.000 1.259 214 I HN 0.714 nan 8.210 nan 0.000 0.434 215 V N 5.384 125.295 119.914 -0.004 0.000 3.048 215 V HA 1.010 5.130 4.120 0.000 0.000 0.303 215 V C -0.625 175.490 176.094 0.036 0.000 1.214 215 V CA 0.537 62.883 62.300 0.077 0.000 0.984 215 V CB 1.871 33.849 31.823 0.259 0.000 1.054 215 V HN 1.083 nan 8.190 nan 0.000 0.430 216 G N 3.304 112.016 108.800 -0.147 0.000 2.488 216 G HA2 0.316 4.276 3.960 0.000 0.000 0.301 216 G HA3 0.316 4.276 3.960 0.000 0.000 0.301 216 G C -0.118 174.164 174.900 -1.030 0.000 1.339 216 G CA 0.117 44.801 45.100 -0.693 0.000 0.803 216 G HN 0.927 nan 8.290 nan 0.000 0.482 217 K N -0.880 118.557 120.400 -1.605 0.000 2.007 217 K HA -0.213 4.107 4.320 0.000 0.000 0.231 217 K C 0.519 176.873 176.600 -0.411 0.000 1.044 217 K CA 2.545 58.181 56.287 -1.084 0.000 0.996 217 K CB -0.099 32.061 32.500 -0.567 0.000 0.738 217 K HN 0.346 nan 8.250 nan 0.000 0.447 218 D N -0.206 120.038 120.400 -0.258 0.000 2.755 218 D HA 0.130 4.770 4.640 0.000 0.000 0.257 218 D C -1.044 175.222 176.300 -0.056 0.000 1.291 218 D CA 0.201 54.144 54.000 -0.096 0.000 0.836 218 D CB 1.117 41.892 40.800 -0.042 0.000 1.059 218 D HN 0.081 nan 8.370 nan 0.000 0.486 219 T N 2.582 117.081 114.554 -0.092 0.000 2.934 219 T HA 0.299 4.649 4.350 0.000 0.000 0.328 219 T C -2.606 172.106 174.700 0.019 0.000 1.068 219 T CA -1.368 60.724 62.100 -0.012 0.000 1.018 219 T CB 2.449 71.336 68.868 0.033 0.000 1.009 219 T HN -0.041 nan 8.240 nan 0.000 0.471 220 P HA 0.128 nan 4.420 nan 0.000 0.269 220 P C -0.025 177.337 177.300 0.104 0.000 1.209 220 P CA -0.609 62.550 63.100 0.098 0.000 0.776 220 P CB 0.577 32.328 31.700 0.085 0.000 0.876 221 F N 3.654 123.608 119.950 0.007 0.000 2.569 221 F HA 0.063 4.590 4.527 -0.000 0.000 0.395 221 F C 0.286 176.040 175.800 -0.077 0.000 1.028 221 F CA 1.074 59.056 58.000 -0.030 0.000 1.158 221 F CB -0.119 38.861 39.000 -0.034 0.000 1.023 221 F HN 0.316 nan 8.300 nan 0.000 0.547 222 T N 6.056 120.269 114.554 -0.569 0.000 2.900 222 T HA 0.670 5.020 4.350 0.000 0.000 0.295 222 T C -0.530 173.662 174.700 -0.848 0.000 1.044 222 T CA -1.042 60.741 62.100 -0.528 0.000 0.995 222 T CB 1.625 70.252 68.868 -0.401 0.000 1.072 222 T HN 0.450 nan 8.240 nan 0.000 0.473 223 I N 2.092 122.293 120.570 -0.614 0.000 2.460 223 I HA 0.455 4.625 4.170 0.000 0.000 0.298 223 I C -1.098 174.709 176.117 -0.516 0.000 0.989 223 I CA -1.082 59.907 61.300 -0.517 0.000 1.173 223 I CB 1.552 39.444 38.000 -0.180 0.000 1.338 223 I HN 0.669 nan 8.210 nan 0.000 0.456 224 Y N 2.646 122.900 120.300 -0.076 0.000 2.361 224 Y HA 0.507 5.057 4.550 -0.000 0.000 0.337 224 Y C -0.324 175.559 175.900 -0.030 0.000 0.965 224 Y CA -1.064 57.011 58.100 -0.040 0.000 1.091 224 Y CB 1.500 39.938 38.460 -0.037 0.000 1.182 224 Y HN 0.431 nan 8.280 nan 0.000 0.450 225 D N 0.629 121.117 120.400 0.147 0.000 2.596 225 D HA 0.522 5.162 4.640 0.000 0.000 0.234 225 D C 0.472 176.803 176.300 0.053 0.000 1.181 225 D CA 0.369 54.411 54.000 0.070 0.000 0.856 225 D CB 2.611 43.437 40.800 0.043 0.000 1.498 225 D HN 0.728 nan 8.370 nan 0.000 0.446 226 G N 1.685 110.492 108.800 0.011 0.000 2.566 226 G HA2 -0.368 3.592 3.960 0.000 0.000 0.280 226 G HA3 -0.368 3.592 3.960 0.000 0.000 0.280 226 G C 0.923 175.828 174.900 0.007 0.000 1.225 226 G CA 1.036 46.133 45.100 -0.004 0.000 0.966 226 G HN 0.541 nan 8.290 nan 0.000 0.560 227 E N 0.345 120.547 120.200 0.003 0.000 2.233 227 E HA 0.022 4.372 4.350 0.000 0.000 0.199 227 E C 2.731 179.331 176.600 -0.001 0.000 1.004 227 E CA 2.668 59.065 56.400 -0.004 0.000 0.819 227 E CB -0.895 28.801 29.700 -0.007 0.000 0.738 227 E HN 1.351 nan 8.360 nan 0.000 0.478 228 A N 0.957 123.792 122.820 0.025 0.000 1.978 228 A HA -0.132 4.188 4.320 0.000 0.000 0.220 228 A C 2.289 179.888 177.584 0.024 0.000 1.170 228 A CA 1.818 53.869 52.037 0.023 0.000 0.636 228 A CB -0.619 18.460 19.000 0.131 0.000 0.810 228 A HN 0.356 nan 8.150 nan 0.000 0.448 229 V N -4.122 115.841 119.914 0.081 0.000 3.621 229 V HA 0.538 4.658 4.120 0.000 0.000 0.285 229 V C 1.947 178.130 176.094 0.147 0.000 1.346 229 V CA 0.603 63.008 62.300 0.175 0.000 1.104 229 V CB -0.792 31.095 31.823 0.106 0.000 0.913 229 V HN 0.446 nan 8.190 nan 0.000 0.432 230 A N 2.731 125.572 122.820 0.035 0.000 1.883 230 A HA -0.204 4.116 4.320 0.000 0.000 0.217 230 A C 2.157 179.703 177.584 -0.063 0.000 1.186 230 A CA 2.226 54.255 52.037 -0.014 0.000 0.624 230 A CB -0.578 18.399 19.000 -0.038 0.000 0.822 230 A HN 0.696 nan 8.150 nan 0.000 0.444 231 K N -0.954 119.345 120.400 -0.168 0.000 2.585 231 K HA -0.127 4.193 4.320 0.000 0.000 0.194 231 K C 0.249 176.555 176.600 -0.490 0.000 1.037 231 K CA 1.265 57.343 56.287 -0.349 0.000 0.964 231 K CB -0.486 31.722 32.500 -0.487 0.000 0.787 231 K HN 0.649 nan 8.250 nan 0.000 0.488 232 Y N 0.280 120.537 120.300 -0.071 0.000 2.500 232 Y HA 0.386 4.936 4.550 -0.000 0.000 0.246 232 Y C 1.007 176.878 175.900 -0.048 0.000 1.146 232 Y CA -0.744 57.320 58.100 -0.059 0.000 1.230 232 Y CB 0.555 38.979 38.460 -0.059 0.000 1.214 232 Y HN -0.124 nan 8.280 nan 0.000 0.526 233 I N 0.000 120.606 120.570 0.060 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.316 61.300 0.027 0.000 1.566 233 I CB 0.000 38.008 38.000 0.012 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494