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 1dml_1_A DATA FIRST_RESID 29 DATA SEQUENCE APCQVVLQGA ELNGILQAFA PLRTSLLDSL LVMGDRGILI HNTIFGEQVF DATA SEQUENCE LPLEHSQFSR YRWRGPTAAF LSLVDQKRSL LSVFRANQYP DLRRVELAIT DATA SEQUENCE GQAPFRTLVQ RIWTTTSDGE AVELASETLM KRELTSFVVL VPQGTPDVQL DATA SEQUENCE RLTRPQLTKV LNATGADSAT PTTFELGVNG KFSVFTTSTC VTFAAREEGX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXNAKTVYG ENTHRTFSVV VDDCSMRAVL DATA SEQUENCE RRLQVGGGTL KFFLTTPVPS LCVTATGPNA VSAVFLLKPQ K 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.519 177.584 -0.109 0.000 1.274 29 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 29 A CB 0.000 18.961 19.000 -0.064 0.000 0.831 30 P HA -0.105 nan 4.420 nan 0.000 0.218 30 P C 0.527 177.654 177.300 -0.288 0.000 1.154 30 P CA 1.308 64.291 63.100 -0.195 0.000 0.872 30 P CB -0.054 31.523 31.700 -0.206 0.000 0.790 31 C N 0.612 119.711 119.300 -0.336 0.000 2.319 31 C HA 0.513 4.973 4.460 -0.000 0.000 0.323 31 C C -0.016 174.830 174.990 -0.239 0.000 1.277 31 C CA -0.425 58.341 59.018 -0.419 0.000 1.517 31 C CB 0.780 28.066 27.740 -0.756 0.000 2.206 31 C HN 0.242 nan 8.230 nan 0.000 0.486 32 Q N 1.725 121.399 119.800 -0.210 0.000 2.347 32 Q HA 0.776 5.116 4.340 -0.000 0.000 0.271 32 Q C -1.411 174.471 176.000 -0.197 0.000 1.064 32 Q CA -0.525 55.191 55.803 -0.144 0.000 0.800 32 Q CB 2.757 31.446 28.738 -0.082 0.000 1.304 32 Q HN 0.557 nan 8.270 nan 0.000 0.438 33 V N 2.294 122.130 119.914 -0.129 0.000 2.569 33 V HA 0.506 4.625 4.120 -0.000 0.000 0.301 33 V C -0.882 175.261 176.094 0.081 0.000 1.044 33 V CA -0.733 61.495 62.300 -0.119 0.000 0.874 33 V CB 2.001 33.685 31.823 -0.230 0.000 1.002 33 V HN 0.525 nan 8.190 nan 0.000 0.424 34 V N 6.020 126.042 119.914 0.180 0.000 2.588 34 V HA 0.572 4.691 4.120 -0.000 0.000 0.304 34 V C -0.541 175.736 176.094 0.306 0.000 1.042 34 V CA -0.556 61.874 62.300 0.217 0.000 0.877 34 V CB 2.083 33.984 31.823 0.130 0.000 0.996 34 V HN 0.669 nan 8.190 nan 0.000 0.425 35 L N 4.667 126.061 121.223 0.285 0.000 2.343 35 L HA 0.717 5.057 4.340 -0.000 0.000 0.278 35 L C -0.433 176.536 176.870 0.164 0.000 0.996 35 L CA -0.061 54.924 54.840 0.242 0.000 0.831 35 L CB 1.765 44.001 42.059 0.294 0.000 1.232 35 L HN 0.750 nan 8.230 nan 0.000 0.413 36 Q N 1.359 121.223 119.800 0.105 0.000 2.590 36 Q HA 0.543 4.882 4.340 -0.000 0.000 0.295 36 Q C 0.636 176.663 176.000 0.044 0.000 0.973 36 Q CA 0.109 55.952 55.803 0.067 0.000 0.768 36 Q CB 2.269 31.028 28.738 0.036 0.000 1.479 36 Q HN 0.647 nan 8.270 nan 0.000 0.419 37 G N 1.191 110.010 108.800 0.033 0.000 2.686 37 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.359 37 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.359 37 G C 0.960 175.869 174.900 0.015 0.000 1.222 37 G CA 1.806 46.919 45.100 0.022 0.000 0.956 37 G HN 1.196 nan 8.290 nan 0.000 0.565 38 A N -0.062 122.761 122.820 0.005 0.000 1.859 38 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 38 A C 2.269 179.838 177.584 -0.026 0.000 1.198 38 A CA 3.199 55.231 52.037 -0.009 0.000 0.629 38 A CB -0.737 18.256 19.000 -0.012 0.000 0.830 38 A HN 0.948 nan 8.150 nan 0.000 0.446 39 E N 0.105 120.287 120.200 -0.029 0.000 2.153 39 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 39 E C 1.884 178.429 176.600 -0.091 0.000 0.988 39 E CA 1.337 57.690 56.400 -0.077 0.000 0.811 39 E CB -0.867 28.793 29.700 -0.066 0.000 0.746 39 E HN 0.536 nan 8.360 nan 0.000 0.466 40 L N 1.842 123.056 121.223 -0.016 0.000 2.141 40 L HA -0.077 4.262 4.340 -0.000 0.000 0.209 40 L C 1.957 178.832 176.870 0.008 0.000 1.094 40 L CA 1.957 56.810 54.840 0.022 0.000 0.763 40 L CB -0.836 41.279 42.059 0.093 0.000 0.908 40 L HN 0.030 nan 8.230 nan 0.000 0.437 41 N N -0.604 118.097 118.700 0.002 0.000 2.188 41 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 41 N C 1.870 177.365 175.510 -0.025 0.000 1.018 41 N CA 1.322 54.375 53.050 0.006 0.000 0.858 41 N CB -0.379 38.110 38.487 0.004 0.000 0.989 41 N HN 0.436 nan 8.380 nan 0.000 0.426 42 G N 0.584 109.344 108.800 -0.067 0.000 2.402 42 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 42 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 42 G C 1.324 176.143 174.900 -0.134 0.000 1.162 42 G CA 0.550 45.588 45.100 -0.103 0.000 0.777 42 G HN 0.228 nan 8.290 nan 0.000 0.539 43 I N 0.488 120.945 120.570 -0.189 0.000 2.315 43 I HA -0.038 4.132 4.170 -0.000 0.000 0.248 43 I C 2.618 178.717 176.117 -0.029 0.000 1.117 43 I CA 0.555 61.713 61.300 -0.237 0.000 1.404 43 I CB -0.977 36.715 38.000 -0.514 0.000 1.071 43 I HN 0.059 nan 8.210 nan 0.000 0.419 44 L N 0.521 121.755 121.223 0.018 0.000 2.083 44 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 44 L C 2.590 179.531 176.870 0.119 0.000 1.083 44 L CA 1.721 56.644 54.840 0.138 0.000 0.752 44 L CB -0.902 41.231 42.059 0.123 0.000 0.899 44 L HN 0.337 nan 8.230 nan 0.000 0.433 45 Q N -1.570 118.254 119.800 0.040 0.000 2.123 45 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 45 Q C 2.278 178.272 176.000 -0.011 0.000 0.966 45 Q CA 1.225 57.039 55.803 0.017 0.000 0.845 45 Q CB -0.217 28.514 28.738 -0.012 0.000 0.907 45 Q HN 0.538 nan 8.270 nan 0.000 0.439 46 A N 0.605 123.384 122.820 -0.067 0.000 1.908 46 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 46 A C 1.710 179.166 177.584 -0.213 0.000 1.181 46 A CA 1.279 53.205 52.037 -0.186 0.000 0.627 46 A CB -0.711 18.099 19.000 -0.316 0.000 0.818 46 A HN 0.316 nan 8.150 nan 0.000 0.445 47 F N -0.265 119.656 119.950 -0.049 0.000 2.456 47 F HA 0.120 4.646 4.527 -0.000 0.000 0.298 47 F C 2.611 178.424 175.800 0.021 0.000 1.104 47 F CA 0.410 58.411 58.000 0.002 0.000 1.435 47 F CB -0.237 38.797 39.000 0.057 0.000 1.078 47 F HN 0.272 nan 8.300 nan 0.000 0.546 48 A N 1.774 124.696 122.820 0.170 0.000 1.863 48 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 48 A C 0.055 177.687 177.584 0.081 0.000 1.233 48 A CA 2.184 54.289 52.037 0.114 0.000 0.655 48 A CB -2.269 16.775 19.000 0.074 0.000 0.839 48 A HN 0.238 nan 8.150 nan 0.000 0.454 49 P HA -0.100 nan 4.420 nan 0.000 0.223 49 P C 1.229 178.547 177.300 0.030 0.000 1.144 49 P CA 0.962 64.079 63.100 0.028 0.000 0.783 49 P CB -0.198 31.505 31.700 0.005 0.000 0.771 50 L N -1.777 119.471 121.223 0.040 0.000 2.395 50 L HA 0.024 4.364 4.340 -0.000 0.000 0.218 50 L C 1.655 178.574 176.870 0.082 0.000 1.130 50 L CA 0.242 55.109 54.840 0.045 0.000 0.826 50 L CB -0.645 41.432 42.059 0.029 0.000 0.941 50 L HN -0.071 nan 8.230 nan 0.000 0.451 51 R N -0.221 120.341 120.500 0.103 0.000 3.750 51 R HA -0.290 4.050 4.340 -0.000 0.000 0.495 51 R C 1.360 177.720 176.300 0.100 0.000 0.241 51 R CA 2.022 58.177 56.100 0.091 0.000 1.551 51 R CB -1.649 28.686 30.300 0.059 0.000 0.956 51 R HN 0.364 nan 8.270 nan 0.000 0.584 52 T N -1.927 112.666 114.554 0.066 0.000 3.169 52 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 52 T C 1.329 176.055 174.700 0.044 0.000 1.111 52 T CA 0.705 62.839 62.100 0.057 0.000 1.010 52 T CB 0.223 69.113 68.868 0.037 0.000 0.984 52 T HN 0.396 nan 8.240 nan 0.000 0.537 53 S N 1.679 117.399 115.700 0.034 0.000 2.420 53 S HA 0.067 4.537 4.470 -0.000 0.000 0.237 53 S C 1.353 175.946 174.600 -0.011 0.000 1.023 53 S CA 0.955 59.148 58.200 -0.012 0.000 0.991 53 S CB -0.325 62.851 63.200 -0.041 0.000 0.792 53 S HN 0.582 nan 8.310 nan 0.000 0.488 54 L N 0.283 121.541 121.223 0.060 0.000 2.959 54 L HA 0.322 4.662 4.340 -0.000 0.000 0.259 54 L C 1.199 178.124 176.870 0.091 0.000 1.185 54 L CA -0.029 54.854 54.840 0.073 0.000 0.998 54 L CB -0.073 42.076 42.059 0.151 0.000 1.337 54 L HN 0.201 nan 8.230 nan 0.000 0.555 55 L N -0.154 121.107 121.223 0.064 0.000 2.079 55 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 55 L C 0.883 177.767 176.870 0.023 0.000 1.081 55 L CA 1.288 56.152 54.840 0.039 0.000 0.752 55 L CB -0.052 42.020 42.059 0.022 0.000 0.896 55 L HN 0.294 nan 8.230 nan 0.000 0.433 56 D N 0.427 120.833 120.400 0.009 0.000 2.467 56 D HA 0.251 4.890 4.640 -0.000 0.000 0.220 56 D C -0.536 175.753 176.300 -0.018 0.000 1.103 56 D CA 0.145 54.144 54.000 -0.001 0.000 0.886 56 D CB 0.670 41.465 40.800 -0.008 0.000 1.025 56 D HN 0.142 nan 8.370 nan 0.000 0.514 57 S N 2.105 117.805 115.700 -0.002 0.000 2.752 57 S HA 0.572 5.042 4.470 -0.000 0.000 0.284 57 S C -1.148 173.461 174.600 0.014 0.000 1.189 57 S CA -1.000 57.187 58.200 -0.021 0.000 0.835 57 S CB 1.452 64.644 63.200 -0.013 0.000 1.192 57 S HN 0.207 nan 8.310 nan 0.000 0.506 58 L N 1.162 122.396 121.223 0.018 0.000 2.296 58 L HA 0.617 4.957 4.340 -0.000 0.000 0.286 58 L C -1.314 175.591 176.870 0.058 0.000 1.023 58 L CA -0.762 54.102 54.840 0.039 0.000 0.812 58 L CB 0.879 42.977 42.059 0.065 0.000 1.223 58 L HN 0.712 nan 8.230 nan 0.000 0.421 59 L N 6.545 127.810 121.223 0.070 0.000 2.262 59 L HA 0.434 4.774 4.340 -0.000 0.000 0.288 59 L C -0.762 176.126 176.870 0.030 0.000 1.035 59 L CA -0.775 54.131 54.840 0.111 0.000 0.820 59 L CB 1.429 43.604 42.059 0.194 0.000 1.204 59 L HN 0.336 nan 8.230 nan 0.000 0.424 60 V N 5.053 124.960 119.914 -0.010 0.000 2.294 60 V HA 0.361 4.481 4.120 -0.000 0.000 0.272 60 V C 0.341 176.374 176.094 -0.101 0.000 1.027 60 V CA -0.237 61.990 62.300 -0.121 0.000 0.823 60 V CB 1.168 32.946 31.823 -0.076 0.000 1.030 60 V HN 0.740 nan 8.190 nan 0.000 0.457 61 M N 3.767 123.271 119.600 -0.159 0.000 2.300 61 M HA 0.797 5.277 4.480 -0.000 0.000 0.348 61 M C 0.597 176.372 176.300 -0.875 0.000 1.151 61 M CA -0.014 55.059 55.300 -0.378 0.000 1.046 61 M CB 1.907 34.353 32.600 -0.255 0.000 1.647 61 M HN 0.718 nan 8.290 nan 0.000 0.451 62 G N 0.633 108.841 108.800 -0.987 0.000 2.619 62 G HA2 0.278 4.237 3.960 -0.000 0.000 0.305 62 G HA3 0.278 4.237 3.960 -0.000 0.000 0.305 62 G C -0.487 173.964 174.900 -0.748 0.000 1.330 62 G CA -0.553 43.849 45.100 -1.164 0.000 0.789 62 G HN 0.701 nan 8.290 nan 0.000 0.487 63 D N -0.906 119.274 120.400 -0.368 0.000 2.384 63 D HA -0.074 4.566 4.640 -0.000 0.000 0.222 63 D C 1.745 177.982 176.300 -0.105 0.000 0.976 63 D CA 0.467 54.468 54.000 0.002 0.000 0.915 63 D CB 0.236 41.085 40.800 0.082 0.000 0.896 63 D HN 0.272 nan 8.370 nan 0.000 0.523 64 R N 0.294 120.702 120.500 -0.152 0.000 2.265 64 R HA 0.352 4.692 4.340 -0.000 0.000 0.194 64 R C 0.723 176.945 176.300 -0.130 0.000 0.931 64 R CA 0.800 56.828 56.100 -0.119 0.000 1.032 64 R CB 0.456 30.714 30.300 -0.070 0.000 0.980 64 R HN 0.258 nan 8.270 nan 0.000 0.497 65 G N -0.692 107.945 108.800 -0.272 0.000 2.302 65 G HA2 0.051 4.011 3.960 -0.000 0.000 0.276 65 G HA3 0.051 4.011 3.960 -0.000 0.000 0.276 65 G C -1.450 173.388 174.900 -0.103 0.000 1.316 65 G CA -0.555 44.335 45.100 -0.351 0.000 0.988 65 G HN 0.016 nan 8.290 nan 0.000 0.479 66 I N 0.709 121.300 120.570 0.035 0.000 2.339 66 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 66 I C -0.475 175.696 176.117 0.090 0.000 0.994 66 I CA -0.713 60.641 61.300 0.089 0.000 1.191 66 I CB 1.616 39.738 38.000 0.203 0.000 1.343 66 I HN 0.416 nan 8.210 nan 0.000 0.458 67 L N 8.671 129.931 121.223 0.062 0.000 2.265 67 L HA 0.520 4.859 4.340 -0.000 0.000 0.289 67 L C -0.523 176.427 176.870 0.133 0.000 1.033 67 L CA -0.018 54.879 54.840 0.095 0.000 0.814 67 L CB 0.716 42.824 42.059 0.081 0.000 1.203 67 L HN 0.389 nan 8.230 nan 0.000 0.423 68 I N 5.603 126.262 120.570 0.148 0.000 2.304 68 I HA 0.287 4.456 4.170 -0.000 0.000 0.291 68 I C -0.274 175.921 176.117 0.130 0.000 1.018 68 I CA -0.427 60.955 61.300 0.136 0.000 1.260 68 I CB 0.678 38.759 38.000 0.135 0.000 1.390 68 I HN 0.602 nan 8.210 nan 0.000 0.475 69 H N 7.815 126.878 119.070 -0.011 0.000 2.569 69 H HA 0.549 5.104 4.556 -0.000 0.000 0.357 69 H C -1.592 173.624 175.328 -0.185 0.000 1.153 69 H CA -0.478 55.472 56.048 -0.164 0.000 1.193 69 H CB 2.349 32.019 29.762 -0.153 0.000 1.602 69 H HN 0.715 nan 8.280 nan 0.000 0.523 70 N N 0.981 118.915 118.700 -1.277 0.000 3.243 70 N HA 0.183 4.923 4.740 -0.000 0.000 0.280 70 N C -1.664 173.300 175.510 -0.911 0.000 1.545 70 N CA -0.495 52.040 53.050 -0.858 0.000 0.854 70 N CB 2.721 40.951 38.487 -0.428 0.000 1.612 70 N HN 0.427 nan 8.380 nan 0.000 0.577 71 T N 1.090 115.363 114.554 -0.468 0.000 2.928 71 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 71 T C -1.321 173.243 174.700 -0.227 0.000 1.000 71 T CA -0.320 61.600 62.100 -0.299 0.000 0.989 71 T CB 0.521 69.289 68.868 -0.167 0.000 1.005 71 T HN 0.228 nan 8.240 nan 0.000 0.442 72 I N 4.453 124.885 120.570 -0.230 0.000 2.447 72 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 72 I C -0.008 176.014 176.117 -0.158 0.000 1.023 72 I CA -0.887 60.229 61.300 -0.307 0.000 1.083 72 I CB 1.233 38.947 38.000 -0.477 0.000 1.245 72 I HN 0.915 nan 8.210 nan 0.000 0.434 73 F N 5.086 125.029 119.950 -0.012 0.000 3.090 73 F HA -0.309 4.217 4.527 -0.000 0.000 0.282 73 F C 1.550 177.356 175.800 0.011 0.000 0.923 73 F CA 0.343 58.350 58.000 0.012 0.000 0.977 73 F CB -1.457 37.567 39.000 0.041 0.000 0.954 73 F HN 0.917 nan 8.300 nan 0.000 0.695 74 G N -1.230 107.653 108.800 0.139 0.000 2.234 74 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 74 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 74 G C 0.059 174.970 174.900 0.017 0.000 0.987 74 G CA 0.437 45.578 45.100 0.069 0.000 0.625 74 G HN 0.394 nan 8.290 nan 0.000 0.532 75 E N 1.194 121.389 120.200 -0.009 0.000 2.313 75 E HA 0.416 4.765 4.350 -0.000 0.000 0.272 75 E C 0.363 176.836 176.600 -0.212 0.000 1.038 75 E CA -0.508 55.822 56.400 -0.117 0.000 0.863 75 E CB 0.610 30.208 29.700 -0.169 0.000 1.060 75 E HN 0.349 nan 8.360 nan 0.000 0.402 76 Q N 0.988 120.653 119.800 -0.225 0.000 2.289 76 Q HA 0.231 4.571 4.340 -0.000 0.000 0.273 76 Q C -0.406 175.388 176.000 -0.343 0.000 1.029 76 Q CA -0.040 55.626 55.803 -0.229 0.000 0.896 76 Q CB 0.868 29.580 28.738 -0.043 0.000 1.182 76 Q HN 0.182 nan 8.270 nan 0.000 0.385 77 V N 4.613 124.209 119.914 -0.530 0.000 2.588 77 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 77 V C -0.804 174.970 176.094 -0.533 0.000 1.042 77 V CA -0.655 61.402 62.300 -0.405 0.000 0.877 77 V CB 1.282 32.901 31.823 -0.340 0.000 0.996 77 V HN 0.560 nan 8.190 nan 0.000 0.425 78 F N 4.576 124.502 119.950 -0.040 0.000 2.576 78 F HA 0.783 5.309 4.527 -0.001 0.000 0.313 78 F C -0.590 175.179 175.800 -0.051 0.000 1.078 78 F CA -0.922 57.078 58.000 -0.000 0.000 0.921 78 F CB 2.114 41.118 39.000 0.007 0.000 1.232 78 F HN 0.321 nan 8.300 nan 0.000 0.459 79 L N 5.572 126.883 121.223 0.146 0.000 2.471 79 L HA 0.609 4.949 4.340 -0.000 0.000 0.263 79 L C -2.900 173.986 176.870 0.027 0.000 0.985 79 L CA -2.093 52.757 54.840 0.017 0.000 0.868 79 L CB 1.683 43.690 42.059 -0.086 0.000 1.203 79 L HN 0.190 nan 8.230 nan 0.000 0.429 80 P HA 0.327 nan 4.420 nan 0.000 0.292 80 P C -1.186 176.100 177.300 -0.023 0.000 1.287 80 P CA -0.298 62.803 63.100 0.002 0.000 0.800 80 P CB 1.492 33.179 31.700 -0.021 0.000 0.945 81 L N 3.248 124.489 121.223 0.029 0.000 2.337 81 L HA 0.301 4.641 4.340 -0.000 0.000 0.269 81 L C 0.912 177.846 176.870 0.106 0.000 1.018 81 L CA -0.649 54.222 54.840 0.051 0.000 0.876 81 L CB 0.823 42.999 42.059 0.194 0.000 1.236 81 L HN 0.243 nan 8.230 nan 0.000 0.436 82 E N 2.798 122.992 120.200 -0.010 0.000 2.442 82 E HA -0.089 4.261 4.350 -0.000 0.000 0.262 82 E C 1.130 177.699 176.600 -0.052 0.000 1.004 82 E CA 0.081 56.446 56.400 -0.059 0.000 0.928 82 E CB 0.784 30.401 29.700 -0.139 0.000 0.937 82 E HN 0.531 nan 8.360 nan 0.000 0.446 83 H N 1.750 120.678 119.070 -0.237 0.000 2.390 83 H HA -0.152 4.404 4.556 -0.000 0.000 0.298 83 H C 1.424 176.779 175.328 0.045 0.000 1.106 83 H CA 1.760 57.534 56.048 -0.458 0.000 1.297 83 H CB -0.305 29.028 29.762 -0.715 0.000 1.375 83 H HN 0.383 nan 8.280 nan 0.000 0.509 84 S N 0.322 115.574 115.700 -0.747 0.000 2.584 84 S HA -0.101 4.369 4.470 -0.000 0.000 0.240 84 S C 1.565 176.079 174.600 -0.143 0.000 0.975 84 S CA 0.731 58.693 58.200 -0.397 0.000 0.949 84 S CB -0.087 62.842 63.200 -0.452 0.000 0.761 84 S HN 0.360 nan 8.310 nan 0.000 0.536 85 Q N -0.056 119.680 119.800 -0.107 0.000 2.360 85 Q HA 0.383 4.723 4.340 -0.000 0.000 0.202 85 Q C -0.746 175.049 176.000 -0.341 0.000 0.915 85 Q CA 0.131 55.788 55.803 -0.243 0.000 0.943 85 Q CB 0.037 28.550 28.738 -0.375 0.000 1.064 85 Q HN 0.609 nan 8.270 nan 0.000 0.511 86 F N -0.963 118.985 119.950 -0.002 0.000 2.483 86 F HA 0.244 4.770 4.527 -0.000 0.000 0.329 86 F C 1.776 177.623 175.800 0.078 0.000 1.064 86 F CA -0.623 57.424 58.000 0.078 0.000 0.986 86 F CB 1.095 40.220 39.000 0.209 0.000 1.218 86 F HN -0.255 nan 8.300 nan 0.000 0.484 87 S N -0.037 115.817 115.700 0.256 0.000 2.368 87 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 87 S C 0.662 175.372 174.600 0.183 0.000 1.030 87 S CA 1.020 59.317 58.200 0.161 0.000 0.999 87 S CB -0.080 63.194 63.200 0.124 0.000 0.844 87 S HN 0.483 nan 8.310 nan 0.000 0.459 88 R N -0.819 119.828 120.500 0.246 0.000 2.626 88 R HA 0.409 4.748 4.340 -0.000 0.000 0.274 88 R C -2.421 174.041 176.300 0.269 0.000 1.031 88 R CA -0.517 55.710 56.100 0.211 0.000 0.898 88 R CB 1.501 31.874 30.300 0.121 0.000 1.222 88 R HN 0.243 nan 8.270 nan 0.000 0.455 89 Y N 3.428 123.798 120.300 0.118 0.000 2.330 89 Y HA 0.378 4.928 4.550 -0.000 0.000 0.324 89 Y C -1.422 174.533 175.900 0.091 0.000 1.093 89 Y CA -0.607 57.535 58.100 0.070 0.000 1.103 89 Y CB 1.316 39.833 38.460 0.094 0.000 1.183 89 Y HN 0.596 nan 8.280 nan 0.000 0.433 90 R N 6.537 126.943 120.500 -0.157 0.000 2.502 90 R HA 0.324 4.663 4.340 -0.000 0.000 0.300 90 R C -2.227 174.015 176.300 -0.097 0.000 0.984 90 R CA -0.482 55.593 56.100 -0.041 0.000 0.882 90 R CB 1.226 31.496 30.300 -0.050 0.000 1.180 90 R HN 0.752 nan 8.270 nan 0.000 0.444 91 W N 6.737 127.967 121.300 -0.117 0.000 2.839 91 W HA 0.452 5.112 4.660 -0.000 0.000 0.334 91 W C -1.382 175.120 176.519 -0.029 0.000 1.064 91 W CA -0.776 56.514 57.345 -0.091 0.000 1.236 91 W CB 1.758 31.216 29.460 -0.003 0.000 1.405 91 W HN 0.730 nan 8.180 nan 0.000 0.478 92 R N 3.955 124.017 120.500 -0.731 0.000 2.673 92 R HA 0.798 5.138 4.340 -0.000 0.000 0.281 92 R C 0.053 176.119 176.300 -0.390 0.000 0.991 92 R CA -0.289 55.607 56.100 -0.340 0.000 0.896 92 R CB 1.522 31.684 30.300 -0.230 0.000 1.201 92 R HN 0.706 nan 8.270 nan 0.000 0.457 93 G N 1.850 110.616 108.800 -0.056 0.000 2.757 93 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.638 93 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.638 93 G C -2.471 172.578 174.900 0.247 0.000 1.344 93 G CA -0.619 44.500 45.100 0.031 0.000 0.855 93 G HN 0.679 nan 8.290 nan 0.000 0.537 94 P HA 0.319 nan 4.420 nan 0.000 0.270 94 P C 0.784 178.328 177.300 0.407 0.000 1.221 94 P CA 0.837 64.079 63.100 0.236 0.000 0.788 94 P CB 0.181 31.960 31.700 0.132 0.000 0.904 95 T N -1.064 113.651 114.554 0.268 0.000 2.900 95 T HA 0.458 4.808 4.350 -0.000 0.000 0.307 95 T C -0.209 174.634 174.700 0.238 0.000 1.065 95 T CA -0.228 61.978 62.100 0.176 0.000 1.105 95 T CB -0.112 68.798 68.868 0.070 0.000 0.979 95 T HN 0.612 nan 8.240 nan 0.000 0.544 96 A N 1.790 124.682 122.820 0.119 0.000 2.449 96 A HA 0.843 5.163 4.320 -0.000 0.000 0.302 96 A C -0.361 176.986 177.584 -0.396 0.000 1.048 96 A CA -0.591 51.428 52.037 -0.029 0.000 0.708 96 A CB 1.554 20.663 19.000 0.181 0.000 1.274 96 A HN 1.476 nan 8.150 nan 0.000 0.410 97 A N 1.160 123.498 122.820 -0.803 0.000 2.365 97 A HA 0.915 5.235 4.320 -0.000 0.000 0.318 97 A C -1.216 175.852 177.584 -0.861 0.000 1.091 97 A CA -0.376 51.120 52.037 -0.902 0.000 0.763 97 A CB 0.547 18.548 19.000 -1.665 0.000 1.248 97 A HN 0.831 nan 8.150 nan 0.000 0.442 98 F N 0.635 120.482 119.950 -0.171 0.000 2.576 98 F HA 0.500 5.027 4.527 -0.001 0.000 0.313 98 F C -0.124 175.644 175.800 -0.053 0.000 1.078 98 F CA -0.691 57.266 58.000 -0.072 0.000 0.921 98 F CB 1.834 40.821 39.000 -0.022 0.000 1.232 98 F HN 0.365 nan 8.300 nan 0.000 0.459 99 L N 2.149 123.466 121.223 0.156 0.000 2.319 99 L HA 0.188 4.528 4.340 -0.000 0.000 0.280 99 L C 1.365 178.295 176.870 0.100 0.000 1.099 99 L CA -0.229 54.665 54.840 0.091 0.000 0.828 99 L CB 1.444 43.541 42.059 0.064 0.000 1.150 99 L HN 0.944 nan 8.230 nan 0.000 0.442 100 S N 3.621 119.365 115.700 0.073 0.000 2.419 100 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 100 S C 0.723 175.337 174.600 0.024 0.000 1.016 100 S CA 0.490 58.721 58.200 0.051 0.000 0.974 100 S CB -0.295 62.936 63.200 0.051 0.000 0.786 100 S HN 0.483 nan 8.310 nan 0.000 0.492 101 L N 2.920 124.158 121.223 0.025 0.000 2.313 101 L HA 0.274 4.613 4.340 -0.000 0.000 0.282 101 L C 1.374 178.254 176.870 0.016 0.000 1.092 101 L CA -0.629 54.218 54.840 0.013 0.000 0.831 101 L CB 1.480 43.546 42.059 0.013 0.000 1.159 101 L HN 0.189 nan 8.230 nan 0.000 0.442 102 V N -0.971 118.945 119.914 0.002 0.000 3.235 102 V HA 0.133 4.253 4.120 -0.000 0.000 0.259 102 V C 0.065 176.161 176.094 0.004 0.000 1.133 102 V CA 0.792 63.094 62.300 0.003 0.000 1.128 102 V CB -0.526 31.288 31.823 -0.014 0.000 0.757 102 V HN 0.956 nan 8.190 nan 0.000 0.469 103 D N -4.032 116.369 120.400 0.001 0.000 2.728 103 D HA 0.149 4.789 4.640 -0.000 0.000 0.249 103 D C 0.572 176.872 176.300 0.000 0.000 1.225 103 D CA -0.598 53.403 54.000 0.001 0.000 0.748 103 D CB 0.587 41.386 40.800 -0.003 0.000 1.326 103 D HN -0.231 nan 8.370 nan 0.000 0.426 104 Q N 0.280 120.081 119.800 0.002 0.000 2.165 104 Q HA -0.243 4.097 4.340 -0.000 0.000 0.215 104 Q C 0.919 176.919 176.000 -0.000 0.000 1.010 104 Q CA 1.950 57.755 55.803 0.002 0.000 0.896 104 Q CB -0.347 28.392 28.738 0.002 0.000 0.956 104 Q HN 0.492 nan 8.270 nan 0.000 0.413 105 K N -0.495 119.902 120.400 -0.004 0.000 2.367 105 K HA 0.163 4.482 4.320 -0.000 0.000 0.194 105 K C 0.116 176.710 176.600 -0.011 0.000 1.027 105 K CA 0.167 56.450 56.287 -0.007 0.000 1.075 105 K CB 0.682 33.176 32.500 -0.009 0.000 0.845 105 K HN 0.046 nan 8.250 nan 0.000 0.529 106 R N -0.493 119.999 120.500 -0.012 0.000 2.599 106 R HA 0.505 4.844 4.340 -0.000 0.000 0.295 106 R C -0.759 175.529 176.300 -0.021 0.000 0.963 106 R CA -0.533 55.556 56.100 -0.018 0.000 0.883 106 R CB 2.170 32.458 30.300 -0.020 0.000 1.171 106 R HN -0.090 nan 8.270 nan 0.000 0.450 107 S N 1.736 117.416 115.700 -0.032 0.000 2.599 107 S HA 0.339 4.809 4.470 -0.000 0.000 0.287 107 S C 0.620 175.172 174.600 -0.080 0.000 1.105 107 S CA -0.780 57.397 58.200 -0.039 0.000 0.899 107 S CB 1.255 64.439 63.200 -0.026 0.000 1.100 107 S HN 0.652 nan 8.310 nan 0.000 0.482 108 L N 2.701 123.878 121.223 -0.076 0.000 2.549 108 L HA 0.146 4.486 4.340 -0.000 0.000 0.229 108 L C 1.084 177.846 176.870 -0.179 0.000 1.158 108 L CA 0.791 55.559 54.840 -0.121 0.000 0.842 108 L CB -0.274 41.738 42.059 -0.079 0.000 0.952 108 L HN 0.611 nan 8.230 nan 0.000 0.452 109 L N -2.059 119.076 121.223 -0.146 0.000 2.728 109 L HA 0.143 4.482 4.340 -0.000 0.000 0.238 109 L C 1.915 178.605 176.870 -0.299 0.000 1.143 109 L CA -0.102 54.609 54.840 -0.215 0.000 0.937 109 L CB 0.224 42.237 42.059 -0.076 0.000 1.225 109 L HN 0.037 nan 8.230 nan 0.000 0.507 110 S N 0.013 115.575 115.700 -0.231 0.000 2.428 110 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 110 S C 2.077 176.580 174.600 -0.161 0.000 1.014 110 S CA 1.032 59.150 58.200 -0.136 0.000 0.957 110 S CB 0.021 63.193 63.200 -0.047 0.000 0.784 110 S HN 0.300 nan 8.310 nan 0.000 0.499 111 V N 0.804 120.457 119.914 -0.435 0.000 2.287 111 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 111 V C 1.723 177.581 176.094 -0.393 0.000 1.053 111 V CA 1.719 63.661 62.300 -0.597 0.000 1.027 111 V CB -1.364 29.807 31.823 -1.087 0.000 0.646 111 V HN 0.518 nan 8.190 nan 0.000 0.447 112 F N 0.190 119.989 119.950 -0.251 0.000 2.641 112 F HA 0.095 4.621 4.527 -0.000 0.000 0.298 112 F C 1.556 177.260 175.800 -0.160 0.000 1.146 112 F CA -0.151 57.678 58.000 -0.285 0.000 1.464 112 F CB -0.271 38.282 39.000 -0.746 0.000 1.101 112 F HN 0.045 nan 8.300 nan 0.000 0.585 113 R N 1.605 122.106 120.500 0.001 0.000 2.570 113 R HA 0.150 4.490 4.340 -0.000 0.000 0.277 113 R C 1.197 177.554 176.300 0.096 0.000 1.039 113 R CA 0.473 56.605 56.100 0.053 0.000 1.065 113 R CB 0.388 30.705 30.300 0.029 0.000 0.964 113 R HN 0.180 nan 8.270 nan 0.000 0.428 114 A N 4.444 127.325 122.820 0.103 0.000 1.900 114 A HA -0.322 3.997 4.320 -0.000 0.000 0.250 114 A C 0.847 178.481 177.584 0.084 0.000 2.132 114 A CA 2.455 54.549 52.037 0.094 0.000 0.861 114 A CB -0.601 18.443 19.000 0.074 0.000 0.830 114 A HN 0.898 nan 8.150 nan 0.000 0.499 115 N N -1.524 117.213 118.700 0.061 0.000 2.299 115 N HA 0.119 4.859 4.740 -0.000 0.000 0.246 115 N C 1.068 176.595 175.510 0.027 0.000 1.254 115 N CA 0.329 53.409 53.050 0.050 0.000 0.879 115 N CB 0.760 39.266 38.487 0.033 0.000 1.214 115 N HN 0.737 nan 8.380 nan 0.000 0.510 116 Q N -0.215 119.606 119.800 0.035 0.000 2.224 116 Q HA -0.037 4.302 4.340 -0.000 0.000 0.203 116 Q C -0.343 175.559 176.000 -0.163 0.000 0.970 116 Q CA 1.207 56.981 55.803 -0.048 0.000 0.865 116 Q CB 0.213 28.945 28.738 -0.010 0.000 0.922 116 Q HN 0.306 nan 8.270 nan 0.000 0.445 117 Y N 0.320 120.606 120.300 -0.023 0.000 2.837 117 Y HA 0.223 4.773 4.550 -0.000 0.000 0.356 117 Y C -1.681 174.221 175.900 0.003 0.000 1.035 117 Y CA -2.114 55.974 58.100 -0.020 0.000 1.165 117 Y CB 1.257 39.695 38.460 -0.037 0.000 1.147 117 Y HN 0.180 nan 8.280 nan 0.000 0.628 118 P HA -0.235 nan 4.420 nan 0.000 0.215 118 P C 0.304 177.654 177.300 0.084 0.000 1.163 118 P CA 1.794 64.932 63.100 0.064 0.000 0.894 118 P CB 0.547 32.260 31.700 0.022 0.000 0.791 119 D N -0.474 119.983 120.400 0.095 0.000 2.336 119 D HA 0.093 4.733 4.640 -0.000 0.000 0.228 119 D C 0.676 177.051 176.300 0.124 0.000 1.120 119 D CA -0.375 53.682 54.000 0.096 0.000 0.839 119 D CB -0.355 40.493 40.800 0.081 0.000 0.932 119 D HN 0.095 nan 8.370 nan 0.000 0.509 120 L N 1.669 122.983 121.223 0.152 0.000 2.667 120 L HA -0.091 4.248 4.340 -0.000 0.000 0.278 120 L C 1.414 178.349 176.870 0.109 0.000 1.217 120 L CA 0.769 55.689 54.840 0.133 0.000 0.935 120 L CB 0.331 42.462 42.059 0.119 0.000 1.193 120 L HN -0.069 nan 8.230 nan 0.000 0.493 121 R N 3.931 124.504 120.500 0.121 0.000 2.243 121 R HA 0.298 4.638 4.340 -0.000 0.000 0.193 121 R C 0.302 176.673 176.300 0.118 0.000 0.933 121 R CA -0.208 55.957 56.100 0.109 0.000 1.105 121 R CB 0.395 30.758 30.300 0.105 0.000 1.169 121 R HN 0.679 nan 8.270 nan 0.000 0.599 122 R N 0.464 121.078 120.500 0.191 0.000 2.668 122 R HA 0.445 4.785 4.340 -0.000 0.000 0.272 122 R C -1.989 174.514 176.300 0.338 0.000 1.019 122 R CA -0.626 55.612 56.100 0.230 0.000 0.894 122 R CB 2.644 33.020 30.300 0.128 0.000 1.228 122 R HN 0.001 nan 8.270 nan 0.000 0.460 123 V N 2.837 122.925 119.914 0.291 0.000 2.623 123 V HA 0.404 4.523 4.120 -0.000 0.000 0.304 123 V C -0.853 175.417 176.094 0.294 0.000 1.054 123 V CA -0.678 61.760 62.300 0.230 0.000 0.882 123 V CB 1.764 33.686 31.823 0.164 0.000 1.002 123 V HN 0.800 nan 8.190 nan 0.000 0.424 124 E N 4.461 124.837 120.200 0.292 0.000 2.248 124 E HA 0.711 5.061 4.350 -0.000 0.000 0.267 124 E C -1.815 174.854 176.600 0.114 0.000 0.877 124 E CA -0.685 55.871 56.400 0.259 0.000 0.759 124 E CB 2.034 31.996 29.700 0.436 0.000 1.182 124 E HN 0.608 nan 8.360 nan 0.000 0.418 125 L N 2.644 123.912 121.223 0.075 0.000 2.341 125 L HA 0.800 5.140 4.340 -0.000 0.000 0.278 125 L C -0.690 176.162 176.870 -0.030 0.000 1.005 125 L CA -0.906 53.932 54.840 -0.004 0.000 0.818 125 L CB 1.888 43.940 42.059 -0.011 0.000 1.259 125 L HN 0.599 nan 8.230 nan 0.000 0.418 126 A N 4.045 126.832 122.820 -0.055 0.000 2.374 126 A HA 0.843 5.163 4.320 -0.000 0.000 0.305 126 A C -1.155 176.383 177.584 -0.076 0.000 1.053 126 A CA -0.376 51.624 52.037 -0.061 0.000 0.726 126 A CB 1.275 20.255 19.000 -0.034 0.000 1.229 126 A HN 0.512 nan 8.150 nan 0.000 0.431 127 I N 2.370 122.885 120.570 -0.090 0.000 2.382 127 I HA 0.504 4.674 4.170 -0.000 0.000 0.286 127 I C 0.461 176.528 176.117 -0.084 0.000 1.002 127 I CA 0.130 61.398 61.300 -0.053 0.000 1.135 127 I CB 2.115 40.098 38.000 -0.029 0.000 1.288 127 I HN 0.699 nan 8.210 nan 0.000 0.448 128 T N 1.914 116.453 114.554 -0.026 0.000 2.932 128 T HA 0.977 5.326 4.350 -0.000 0.000 0.289 128 T C 0.190 174.893 174.700 0.005 0.000 1.039 128 T CA -0.358 61.723 62.100 -0.031 0.000 1.024 128 T CB 1.842 70.698 68.868 -0.019 0.000 1.090 128 T HN 1.219 nan 8.240 nan 0.000 0.496 129 G N 0.742 109.539 108.800 -0.004 0.000 2.500 129 G HA2 0.105 4.065 3.960 -0.000 0.000 0.209 129 G HA3 0.105 4.065 3.960 -0.000 0.000 0.209 129 G C -1.547 173.366 174.900 0.020 0.000 1.283 129 G CA -0.821 44.297 45.100 0.031 0.000 0.960 129 G HN 0.932 nan 8.290 nan 0.000 0.528 130 Q N -0.627 119.209 119.800 0.060 0.000 2.359 130 Q HA 0.643 4.983 4.340 -0.000 0.000 0.274 130 Q C 0.230 176.256 176.000 0.043 0.000 1.074 130 Q CA -0.433 55.395 55.803 0.041 0.000 0.810 130 Q CB 2.381 31.145 28.738 0.044 0.000 1.342 130 Q HN 1.618 nan 8.270 nan 0.000 0.427 131 A N 2.879 125.698 122.820 -0.001 0.000 2.561 131 A HA 0.150 4.470 4.320 -0.000 0.000 0.234 131 A C -1.675 175.826 177.584 -0.138 0.000 1.055 131 A CA -0.408 51.590 52.037 -0.065 0.000 0.756 131 A CB -0.242 18.739 19.000 -0.032 0.000 0.986 131 A HN 0.528 nan 8.150 nan 0.000 0.505 132 P HA 0.264 nan 4.420 nan 0.000 0.254 132 P C -0.566 176.332 177.300 -0.671 0.000 1.620 132 P CA 0.321 63.114 63.100 -0.512 0.000 1.050 132 P CB -0.198 31.154 31.700 -0.580 0.000 1.539 133 F N -0.072 119.891 119.950 0.021 0.000 2.908 133 F HA 0.371 4.898 4.527 -0.000 0.000 0.328 133 F C 1.112 176.935 175.800 0.037 0.000 1.211 133 F CA -0.825 57.190 58.000 0.025 0.000 1.291 133 F CB 0.535 39.546 39.000 0.019 0.000 0.962 133 F HN -0.314 nan 8.300 nan 0.000 0.505 134 R N 0.037 120.624 120.500 0.145 0.000 2.615 134 R HA 0.544 4.883 4.340 -0.000 0.000 0.270 134 R C -0.109 176.317 176.300 0.211 0.000 1.081 134 R CA -0.017 56.171 56.100 0.147 0.000 1.154 134 R CB 0.922 31.296 30.300 0.122 0.000 1.063 134 R HN -0.003 nan 8.270 nan 0.000 0.519 135 T N 2.240 116.906 114.554 0.187 0.000 2.876 135 T HA 0.268 4.617 4.350 -0.000 0.000 0.289 135 T C -1.320 173.455 174.700 0.125 0.000 1.014 135 T CA -0.644 61.570 62.100 0.190 0.000 0.986 135 T CB 1.355 70.286 68.868 0.105 0.000 1.021 135 T HN 0.099 nan 8.240 nan 0.000 0.458 136 L N 4.613 125.865 121.223 0.049 0.000 2.282 136 L HA 0.706 5.046 4.340 -0.000 0.000 0.288 136 L C -1.135 175.646 176.870 -0.149 0.000 1.033 136 L CA -0.701 54.009 54.840 -0.217 0.000 0.807 136 L CB 0.893 42.451 42.059 -0.835 0.000 1.209 136 L HN 0.421 nan 8.230 nan 0.000 0.423 137 V N 5.998 125.838 119.914 -0.123 0.000 2.407 137 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 137 V C -0.118 175.905 176.094 -0.118 0.000 1.018 137 V CA -0.604 61.635 62.300 -0.102 0.000 0.842 137 V CB 1.609 33.391 31.823 -0.068 0.000 0.996 137 V HN 0.833 nan 8.190 nan 0.000 0.426 138 Q N 5.627 125.342 119.800 -0.140 0.000 2.314 138 Q HA 0.555 4.895 4.340 -0.000 0.000 0.259 138 Q C -0.681 175.199 176.000 -0.200 0.000 0.951 138 Q CA -0.666 55.047 55.803 -0.150 0.000 0.909 138 Q CB 1.200 29.837 28.738 -0.168 0.000 1.236 138 Q HN 0.668 nan 8.270 nan 0.000 0.444 139 R N 4.050 124.412 120.500 -0.229 0.000 2.514 139 R HA 0.571 4.911 4.340 -0.000 0.000 0.301 139 R C -0.684 175.293 176.300 -0.539 0.000 0.962 139 R CA -0.598 55.222 56.100 -0.467 0.000 0.882 139 R CB 1.477 31.404 30.300 -0.622 0.000 1.143 139 R HN 0.612 nan 8.270 nan 0.000 0.452 140 I N 1.485 121.676 120.570 -0.633 0.000 2.603 140 I HA 0.458 4.628 4.170 -0.000 0.000 0.300 140 I C -0.527 175.303 176.117 -0.480 0.000 1.017 140 I CA -0.698 60.338 61.300 -0.440 0.000 1.098 140 I CB 1.821 39.551 38.000 -0.449 0.000 1.279 140 I HN 0.318 nan 8.210 nan 0.000 0.437 141 W N 3.563 124.820 121.300 -0.071 0.000 2.883 141 W HA 0.424 5.083 4.660 -0.001 0.000 0.335 141 W C -0.210 176.310 176.519 0.001 0.000 1.083 141 W CA -0.540 56.793 57.345 -0.019 0.000 1.233 141 W CB 2.504 31.958 29.460 -0.010 0.000 1.412 141 W HN 0.470 nan 8.180 nan 0.000 0.490 142 T N -2.024 112.677 114.554 0.245 0.000 2.919 142 T HA 0.320 4.669 4.350 -0.000 0.000 0.282 142 T C 0.668 175.456 174.700 0.147 0.000 1.020 142 T CA -0.481 61.725 62.100 0.176 0.000 0.994 142 T CB 1.541 70.501 68.868 0.153 0.000 1.180 142 T HN 0.313 nan 8.240 nan 0.000 0.566 143 T N -0.771 113.847 114.554 0.107 0.000 4.320 143 T HA 0.278 4.628 4.350 -0.000 0.000 0.221 143 T C 0.911 175.652 174.700 0.069 0.000 0.896 143 T CA 0.000 62.147 62.100 0.078 0.000 0.928 143 T CB -1.648 67.256 68.868 0.060 0.000 1.369 143 T HN 0.946 nan 8.240 nan 0.000 0.836 144 T N -2.582 112.022 114.554 0.084 0.000 3.332 144 T HA 0.470 4.820 4.350 -0.000 0.000 0.304 144 T C 0.265 175.012 174.700 0.079 0.000 0.971 144 T CA 0.050 62.192 62.100 0.071 0.000 0.954 144 T CB -0.109 68.801 68.868 0.070 0.000 1.175 144 T HN 0.707 nan 8.240 nan 0.000 0.519 145 S N -0.234 115.516 115.700 0.084 0.000 2.655 145 S HA 0.673 5.143 4.470 -0.000 0.000 0.266 145 S C -2.527 172.098 174.600 0.041 0.000 1.149 145 S CA -0.959 57.288 58.200 0.079 0.000 0.818 145 S CB 1.363 64.647 63.200 0.140 0.000 1.130 145 S HN 0.097 nan 8.310 nan 0.000 0.476 146 D N -0.181 120.227 120.400 0.013 0.000 2.498 146 D HA 0.760 5.399 4.640 -0.000 0.000 0.247 146 D C 0.756 177.006 176.300 -0.084 0.000 1.070 146 D CA 0.945 54.928 54.000 -0.030 0.000 0.842 146 D CB 1.376 42.165 40.800 -0.018 0.000 1.361 146 D HN 1.152 nan 8.370 nan 0.000 0.484 147 G N 2.129 110.844 108.800 -0.142 0.000 2.569 147 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.259 147 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.259 147 G C -0.529 174.107 174.900 -0.439 0.000 1.263 147 G CA -0.123 44.845 45.100 -0.221 0.000 0.928 147 G HN 0.549 nan 8.290 nan 0.000 0.572 148 E N -0.704 119.237 120.200 -0.433 0.000 4.170 148 E HA 0.637 4.987 4.350 -0.000 0.000 0.215 148 E C 0.945 177.453 176.600 -0.152 0.000 1.119 148 E CA 0.527 56.523 56.400 -0.674 0.000 1.396 148 E CB 0.455 29.627 29.700 -0.880 0.000 1.182 148 E HN 1.275 nan 8.360 nan 0.000 0.438 149 A N 0.485 123.302 122.820 -0.005 0.000 2.259 149 A HA 0.036 4.355 4.320 -0.000 0.000 0.212 149 A C 1.586 179.281 177.584 0.185 0.000 1.178 149 A CA 1.055 53.139 52.037 0.079 0.000 0.734 149 A CB -0.393 18.650 19.000 0.071 0.000 0.774 149 A HN 0.331 nan 8.150 nan 0.000 0.481 150 V N -2.206 117.948 119.914 0.400 0.000 0.614 150 V HA -0.500 3.620 4.120 -0.000 0.000 0.092 150 V C 1.985 178.217 176.094 0.230 0.000 1.640 150 V CA 2.650 65.218 62.300 0.446 0.000 3.331 150 V CB -1.669 30.302 31.823 0.248 0.000 0.607 150 V HN 0.583 nan 8.190 nan 0.000 0.622 151 E N 1.102 121.384 120.200 0.137 0.000 2.147 151 E HA -0.133 4.217 4.350 -0.000 0.000 0.199 151 E C 1.427 178.075 176.600 0.082 0.000 1.005 151 E CA 1.823 58.267 56.400 0.074 0.000 0.810 151 E CB -0.389 29.345 29.700 0.056 0.000 0.736 151 E HN 0.828 nan 8.360 nan 0.000 0.460 152 L N -1.191 120.117 121.223 0.143 0.000 2.237 152 L HA 0.170 4.509 4.340 -0.000 0.000 0.163 152 L C 0.930 177.881 176.870 0.134 0.000 0.816 152 L CA -0.106 54.821 54.840 0.145 0.000 1.199 152 L CB -0.660 41.507 42.059 0.180 0.000 1.458 152 L HN 0.029 nan 8.230 nan 0.000 0.441 153 A N -0.186 122.741 122.820 0.179 0.000 2.614 153 A HA 0.379 4.699 4.320 -0.000 0.000 0.231 153 A C 0.496 178.031 177.584 -0.082 0.000 1.076 153 A CA 0.872 52.979 52.037 0.117 0.000 0.767 153 A CB -0.642 18.489 19.000 0.218 0.000 1.012 153 A HN 1.303 nan 8.150 nan 0.000 0.512 154 S N -0.756 114.846 115.700 -0.164 0.000 2.625 154 S HA 0.606 5.076 4.470 -0.000 0.000 0.268 154 S C -1.349 173.133 174.600 -0.197 0.000 1.075 154 S CA -0.381 57.605 58.200 -0.357 0.000 0.936 154 S CB 0.972 63.907 63.200 -0.443 0.000 1.190 154 S HN 1.382 nan 8.310 nan 0.000 0.474 155 E N 0.078 120.132 120.200 -0.243 0.000 2.649 155 E HA 0.464 4.814 4.350 -0.000 0.000 0.308 155 E C -1.821 174.649 176.600 -0.216 0.000 1.017 155 E CA 0.113 56.432 56.400 -0.135 0.000 0.848 155 E CB 1.840 31.532 29.700 -0.013 0.000 1.240 155 E HN 1.072 nan 8.360 nan 0.000 0.421 156 T N 2.133 116.587 114.554 -0.167 0.000 2.912 156 T HA 0.746 5.095 4.350 -0.000 0.000 0.299 156 T C -1.489 173.134 174.700 -0.127 0.000 1.052 156 T CA -0.560 61.431 62.100 -0.181 0.000 0.996 156 T CB 0.936 69.691 68.868 -0.188 0.000 1.070 156 T HN 0.167 nan 8.240 nan 0.000 0.465 157 L N 3.365 124.509 121.223 -0.132 0.000 2.381 157 L HA 0.742 5.082 4.340 -0.000 0.000 0.268 157 L C -0.240 176.572 176.870 -0.096 0.000 0.997 157 L CA -0.609 54.170 54.840 -0.102 0.000 0.818 157 L CB 2.124 44.117 42.059 -0.109 0.000 1.310 157 L HN 0.769 nan 8.230 nan 0.000 0.416 158 M N 2.503 122.064 119.600 -0.066 0.000 2.464 158 M HA 0.631 5.111 4.480 -0.000 0.000 0.308 158 M C -0.928 175.359 176.300 -0.021 0.000 1.127 158 M CA -0.846 54.424 55.300 -0.051 0.000 0.913 158 M CB 2.531 35.113 32.600 -0.030 0.000 1.689 158 M HN 0.324 nan 8.290 nan 0.000 0.445 159 K N 1.462 121.860 120.400 -0.003 0.000 2.525 159 K HA 0.491 4.811 4.320 -0.000 0.000 0.254 159 K C -1.540 175.190 176.600 0.216 0.000 0.934 159 K CA -0.606 55.731 56.287 0.085 0.000 0.802 159 K CB 1.812 34.356 32.500 0.074 0.000 1.295 159 K HN 0.477 nan 8.250 nan 0.000 0.433 160 R N 2.164 122.801 120.500 0.229 0.000 2.410 160 R HA 0.195 4.535 4.340 -0.000 0.000 0.288 160 R C 0.222 176.682 176.300 0.267 0.000 1.051 160 R CA -0.480 55.766 56.100 0.244 0.000 1.021 160 R CB 0.830 31.227 30.300 0.162 0.000 1.032 160 R HN 0.942 nan 8.270 nan 0.000 0.481 161 E N 1.574 121.847 120.200 0.121 0.000 3.056 161 E HA -0.019 4.331 4.350 -0.000 0.000 0.275 161 E C 0.220 176.705 176.600 -0.191 0.000 1.468 161 E CA -0.359 55.800 56.400 -0.401 0.000 1.219 161 E CB 0.319 29.713 29.700 -0.510 0.000 1.119 161 E HN 0.440 nan 8.360 nan 0.000 0.710 162 L N 0.402 121.485 121.223 -0.233 0.000 2.667 162 L HA 0.013 4.352 4.340 -0.000 0.000 0.232 162 L C 1.149 178.007 176.870 -0.019 0.000 1.138 162 L CA 0.736 55.534 54.840 -0.070 0.000 0.921 162 L CB -0.454 41.584 42.059 -0.033 0.000 1.180 162 L HN 1.073 nan 8.230 nan 0.000 0.487 163 T N -4.976 109.529 114.554 -0.082 0.000 10.901 163 T HA -0.360 3.990 4.350 -0.000 0.000 0.418 163 T C 0.590 175.252 174.700 -0.064 0.000 1.452 163 T CA 1.525 63.543 62.100 -0.136 0.000 2.431 163 T CB -1.159 67.636 68.868 -0.122 0.000 2.911 163 T HN 0.353 nan 8.240 nan 0.000 1.052 164 S N 0.577 116.285 115.700 0.012 0.000 2.562 164 S HA 0.657 5.127 4.470 -0.000 0.000 0.274 164 S C -1.446 173.222 174.600 0.115 0.000 1.160 164 S CA -0.401 57.801 58.200 0.005 0.000 0.933 164 S CB 1.197 64.378 63.200 -0.032 0.000 1.100 164 S HN 1.476 nan 8.310 nan 0.000 0.468 165 F N 2.235 122.147 119.950 -0.063 0.000 2.703 165 F HA 0.845 5.371 4.527 -0.001 0.000 0.308 165 F C -1.934 173.839 175.800 -0.045 0.000 1.126 165 F CA -0.898 57.072 58.000 -0.050 0.000 0.959 165 F CB 0.885 39.849 39.000 -0.061 0.000 1.297 165 F HN 0.441 nan 8.300 nan 0.000 0.441 166 V N 3.175 123.102 119.914 0.021 0.000 2.760 166 V HA 0.873 4.993 4.120 -0.000 0.000 0.309 166 V C -1.739 174.404 176.094 0.082 0.000 1.077 166 V CA -0.658 61.584 62.300 -0.098 0.000 0.910 166 V CB 2.199 33.965 31.823 -0.095 0.000 1.008 166 V HN 0.950 nan 8.190 nan 0.000 0.424 167 V N 6.851 126.791 119.914 0.043 0.000 2.668 167 V HA 0.489 4.608 4.120 -0.000 0.000 0.304 167 V C -0.607 175.467 176.094 -0.033 0.000 1.071 167 V CA -0.638 61.676 62.300 0.023 0.000 0.894 167 V CB 1.752 33.635 31.823 0.099 0.000 1.008 167 V HN 0.716 nan 8.190 nan 0.000 0.425 168 L N 4.612 125.797 121.223 -0.064 0.000 2.265 168 L HA 0.681 5.021 4.340 -0.000 0.000 0.288 168 L C -0.242 176.619 176.870 -0.016 0.000 1.058 168 L CA -0.440 54.370 54.840 -0.049 0.000 0.809 168 L CB 1.573 43.607 42.059 -0.043 0.000 1.179 168 L HN 0.502 nan 8.230 nan 0.000 0.429 169 V N 5.442 125.305 119.914 -0.085 0.000 2.864 169 V HA 0.623 4.742 4.120 -0.000 0.000 0.314 169 V C -1.891 174.003 176.094 -0.334 0.000 1.073 169 V CA -1.558 60.598 62.300 -0.240 0.000 0.956 169 V CB 2.604 34.278 31.823 -0.248 0.000 1.023 169 V HN 0.661 nan 8.190 nan 0.000 0.435 170 P HA 0.385 nan 4.420 nan 0.000 0.274 170 P C -1.481 175.607 177.300 -0.352 0.000 1.237 170 P CA -0.196 62.631 63.100 -0.455 0.000 0.793 170 P CB 0.905 32.271 31.700 -0.556 0.000 0.977 171 Q N -0.834 118.784 119.800 -0.304 0.000 2.737 171 Q HA 0.584 4.924 4.340 -0.000 0.000 0.307 171 Q C -0.467 175.491 176.000 -0.070 0.000 0.905 171 Q CA -0.845 54.860 55.803 -0.163 0.000 0.753 171 Q CB 0.750 29.414 28.738 -0.124 0.000 1.463 171 Q HN 0.734 nan 8.270 nan 0.000 0.455 172 G N -0.039 108.772 108.800 0.019 0.000 2.846 172 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.660 172 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.660 172 G C -0.788 174.259 174.900 0.244 0.000 1.464 172 G CA -0.279 44.888 45.100 0.112 0.000 0.891 172 G HN 0.730 nan 8.290 nan 0.000 0.552 173 T N 3.813 118.465 114.554 0.164 0.000 2.799 173 T HA 0.623 4.972 4.350 -0.000 0.000 0.286 173 T C -1.619 173.005 174.700 -0.127 0.000 0.973 173 T CA -0.360 61.778 62.100 0.062 0.000 1.035 173 T CB 1.778 70.648 68.868 0.005 0.000 0.932 173 T HN 0.698 nan 8.240 nan 0.000 0.469 174 P HA 0.187 nan 4.420 nan 0.000 0.271 174 P C 0.043 177.091 177.300 -0.420 0.000 1.216 174 P CA -0.256 62.227 63.100 -1.029 0.000 0.776 174 P CB 1.011 32.088 31.700 -1.039 0.000 0.881 175 D N 0.600 120.800 120.400 -0.332 0.000 2.224 175 D HA 0.022 4.661 4.640 -0.000 0.000 0.205 175 D C 0.549 176.797 176.300 -0.088 0.000 0.965 175 D CA 1.161 55.075 54.000 -0.144 0.000 0.852 175 D CB 0.377 41.120 40.800 -0.096 0.000 0.947 175 D HN 0.150 nan 8.370 nan 0.000 0.494 176 V N 0.411 120.280 119.914 -0.074 0.000 3.012 176 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 176 V C -0.918 175.219 176.094 0.072 0.000 1.166 176 V CA -0.881 61.439 62.300 0.034 0.000 0.974 176 V CB 2.874 34.779 31.823 0.136 0.000 1.040 176 V HN -0.149 nan 8.190 nan 0.000 0.428 177 Q N 3.526 123.358 119.800 0.054 0.000 2.323 177 Q HA 0.703 5.042 4.340 -0.000 0.000 0.271 177 Q C -1.716 174.303 176.000 0.032 0.000 1.048 177 Q CA -0.604 55.222 55.803 0.038 0.000 0.792 177 Q CB 3.128 31.859 28.738 -0.012 0.000 1.280 177 Q HN 0.584 nan 8.270 nan 0.000 0.441 178 L N 2.378 123.617 121.223 0.026 0.000 2.406 178 L HA 0.531 4.871 4.340 -0.000 0.000 0.270 178 L C -0.439 176.421 176.870 -0.016 0.000 0.982 178 L CA -0.529 54.285 54.840 -0.044 0.000 0.843 178 L CB 1.922 43.855 42.059 -0.210 0.000 1.225 178 L HN 0.387 nan 8.230 nan 0.000 0.412 179 R N 3.937 124.444 120.500 0.012 0.000 2.265 179 R HA 0.639 4.979 4.340 -0.000 0.000 0.314 179 R C -1.258 175.052 176.300 0.017 0.000 1.053 179 R CA -0.261 55.854 56.100 0.025 0.000 0.931 179 R CB 0.671 31.000 30.300 0.049 0.000 1.024 179 R HN 0.575 nan 8.270 nan 0.000 0.457 180 L N 3.343 124.567 121.223 0.002 0.000 2.354 180 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 180 L C 0.542 177.415 176.870 0.004 0.000 1.005 180 L CA -0.989 53.835 54.840 -0.027 0.000 0.819 180 L CB 2.226 44.253 42.059 -0.053 0.000 1.311 180 L HN 0.777 nan 8.230 nan 0.000 0.423 181 T N -1.830 112.731 114.554 0.012 0.000 2.816 181 T HA 0.199 4.549 4.350 -0.000 0.000 0.282 181 T C 1.153 175.876 174.700 0.040 0.000 0.993 181 T CA -0.376 61.743 62.100 0.033 0.000 0.994 181 T CB 1.367 70.265 68.868 0.051 0.000 1.025 181 T HN 0.695 nan 8.240 nan 0.000 0.529 182 R N 1.131 121.656 120.500 0.042 0.000 2.115 182 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 182 R C -0.522 175.817 176.300 0.064 0.000 1.133 182 R CA 2.195 58.323 56.100 0.047 0.000 0.935 182 R CB -1.594 28.731 30.300 0.041 0.000 0.853 182 R HN 0.662 nan 8.270 nan 0.000 0.433 183 P HA -0.157 nan 4.420 nan 0.000 0.218 183 P C 0.763 178.143 177.300 0.134 0.000 1.148 183 P CA 1.537 64.693 63.100 0.094 0.000 0.822 183 P CB -0.117 31.639 31.700 0.093 0.000 0.784 184 Q N -0.407 119.472 119.800 0.132 0.000 2.046 184 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 184 Q C 2.492 178.564 176.000 0.120 0.000 0.975 184 Q CA 0.895 56.788 55.803 0.151 0.000 0.836 184 Q CB -0.618 28.085 28.738 -0.058 0.000 0.896 184 Q HN 0.243 nan 8.270 nan 0.000 0.428 185 L N 0.488 121.757 121.223 0.077 0.000 2.131 185 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 185 L C 1.979 178.919 176.870 0.116 0.000 1.092 185 L CA 1.229 56.127 54.840 0.097 0.000 0.759 185 L CB -0.273 41.832 42.059 0.078 0.000 0.903 185 L HN 0.318 nan 8.230 nan 0.000 0.435 186 T N -0.533 114.085 114.554 0.107 0.000 2.777 186 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 186 T C 1.899 176.663 174.700 0.108 0.000 1.040 186 T CA 0.855 63.014 62.100 0.097 0.000 1.141 186 T CB 0.028 68.945 68.868 0.082 0.000 0.868 186 T HN 0.200 nan 8.240 nan 0.000 0.444 187 K N 0.975 121.463 120.400 0.147 0.000 2.026 187 K HA -0.003 4.317 4.320 -0.000 0.000 0.208 187 K C 2.380 179.062 176.600 0.137 0.000 1.048 187 K CA 0.751 57.126 56.287 0.147 0.000 0.929 187 K CB -0.997 31.636 32.500 0.222 0.000 0.713 187 K HN 0.245 nan 8.250 nan 0.000 0.439 188 V N 2.401 122.430 119.914 0.192 0.000 2.233 188 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 188 V C 2.535 178.678 176.094 0.081 0.000 1.050 188 V CA 1.666 64.050 62.300 0.139 0.000 1.010 188 V CB -0.581 31.364 31.823 0.204 0.000 0.637 188 V HN 0.226 nan 8.190 nan 0.000 0.444 189 L N 0.088 121.371 121.223 0.100 0.000 2.129 189 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 189 L C 2.164 179.063 176.870 0.050 0.000 1.087 189 L CA 2.071 56.956 54.840 0.074 0.000 0.757 189 L CB -0.932 41.173 42.059 0.076 0.000 0.896 189 L HN 0.509 nan 8.230 nan 0.000 0.434 190 N N -0.408 118.321 118.700 0.050 0.000 2.459 190 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 190 N C 1.821 177.340 175.510 0.016 0.000 1.046 190 N CA 0.677 53.747 53.050 0.034 0.000 0.904 190 N CB 0.043 38.551 38.487 0.035 0.000 0.964 190 N HN 0.319 nan 8.380 nan 0.000 0.444 191 A N 0.932 123.756 122.820 0.005 0.000 1.943 191 A HA -0.008 4.311 4.320 -0.000 0.000 0.213 191 A C 1.321 178.884 177.584 -0.035 0.000 1.181 191 A CA 0.443 52.467 52.037 -0.021 0.000 0.653 191 A CB -0.699 18.272 19.000 -0.047 0.000 0.833 191 A HN 0.335 nan 8.150 nan 0.000 0.451 192 T N -0.698 113.836 114.554 -0.032 0.000 2.946 192 T HA 0.402 4.752 4.350 -0.000 0.000 0.312 192 T C 0.728 175.424 174.700 -0.007 0.000 1.066 192 T CA -0.179 61.908 62.100 -0.021 0.000 1.138 192 T CB 0.718 69.603 68.868 0.028 0.000 1.014 192 T HN 0.598 nan 8.240 nan 0.000 0.544 193 G N 0.523 109.318 108.800 -0.009 0.000 2.634 193 G HA2 0.502 4.462 3.960 -0.000 0.000 0.255 193 G HA3 0.502 4.462 3.960 -0.000 0.000 0.255 193 G C 0.581 175.487 174.900 0.009 0.000 1.205 193 G CA -0.601 44.498 45.100 -0.002 0.000 0.884 193 G HN 1.357 nan 8.290 nan 0.000 0.549 194 A N 0.022 122.847 122.820 0.008 0.000 2.635 194 A HA 0.418 4.737 4.320 -0.000 0.000 0.279 194 A C 0.188 177.776 177.584 0.006 0.000 1.122 194 A CA 0.137 52.179 52.037 0.010 0.000 0.965 194 A CB 0.239 19.242 19.000 0.006 0.000 1.221 194 A HN 0.740 nan 8.150 nan 0.000 0.566 195 D N -1.617 118.788 120.400 0.008 0.000 2.609 195 D HA 0.144 4.784 4.640 -0.000 0.000 0.239 195 D C 0.647 176.954 176.300 0.011 0.000 1.229 195 D CA 0.303 54.307 54.000 0.007 0.000 0.808 195 D CB 0.801 41.602 40.800 0.002 0.000 1.448 195 D HN 0.048 nan 8.370 nan 0.000 0.433 196 S N -0.427 115.280 115.700 0.012 0.000 2.465 196 S HA -0.104 4.365 4.470 -0.000 0.000 0.241 196 S C 1.585 176.192 174.600 0.012 0.000 1.000 196 S CA 0.967 59.175 58.200 0.014 0.000 0.964 196 S CB -0.354 62.855 63.200 0.014 0.000 0.763 196 S HN 0.631 nan 8.310 nan 0.000 0.512 197 A N 1.125 123.950 122.820 0.009 0.000 2.345 197 A HA 0.391 4.711 4.320 -0.000 0.000 0.225 197 A C 0.989 178.578 177.584 0.008 0.000 1.243 197 A CA 0.384 52.426 52.037 0.009 0.000 0.875 197 A CB -0.210 18.794 19.000 0.007 0.000 0.929 197 A HN 0.642 nan 8.150 nan 0.000 0.502 198 T N -0.499 114.059 114.554 0.006 0.000 3.198 198 T HA 0.451 4.801 4.350 -0.000 0.000 0.352 198 T C -3.057 171.640 174.700 -0.004 0.000 1.197 198 T CA -1.651 60.450 62.100 0.002 0.000 1.427 198 T CB 1.349 70.218 68.868 0.003 0.000 0.983 198 T HN 0.095 nan 8.240 nan 0.000 0.560 199 P HA 0.311 nan 4.420 nan 0.000 0.269 199 P C -0.552 176.710 177.300 -0.064 0.000 1.215 199 P CA 0.052 63.140 63.100 -0.020 0.000 0.780 199 P CB 0.745 32.435 31.700 -0.016 0.000 0.898 200 T N 1.365 115.884 114.554 -0.059 0.000 2.824 200 T HA 0.405 4.755 4.350 -0.000 0.000 0.282 200 T C -0.272 174.345 174.700 -0.139 0.000 0.993 200 T CA -0.267 61.761 62.100 -0.121 0.000 0.967 200 T CB 1.059 69.919 68.868 -0.014 0.000 0.960 200 T HN 0.255 nan 8.240 nan 0.000 0.441 201 T N 3.048 117.338 114.554 -0.440 0.000 2.797 201 T HA 0.583 4.932 4.350 -0.000 0.000 0.279 201 T C -0.964 173.585 174.700 -0.252 0.000 0.991 201 T CA -0.388 61.490 62.100 -0.370 0.000 0.979 201 T CB 0.350 68.753 68.868 -0.775 0.000 0.943 201 T HN 0.335 nan 8.240 nan 0.000 0.444 202 F N 2.696 122.687 119.950 0.069 0.000 2.388 202 F HA 0.425 4.952 4.527 -0.000 0.000 0.358 202 F C 0.587 176.615 175.800 0.380 0.000 1.122 202 F CA -0.887 57.297 58.000 0.307 0.000 1.056 202 F CB 1.253 40.619 39.000 0.610 0.000 1.155 202 F HN 0.494 nan 8.300 nan 0.000 0.461 203 E N 5.352 125.741 120.200 0.315 0.000 2.246 203 E HA 0.359 4.708 4.350 -0.000 0.000 0.266 203 E C -1.913 174.624 176.600 -0.106 0.000 0.880 203 E CA -0.652 55.817 56.400 0.116 0.000 0.762 203 E CB 1.662 31.479 29.700 0.195 0.000 1.180 203 E HN 0.656 nan 8.360 nan 0.000 0.416 204 L N 5.262 126.077 121.223 -0.681 0.000 2.283 204 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 204 L C 0.348 177.007 176.870 -0.352 0.000 1.033 204 L CA -0.341 54.140 54.840 -0.599 0.000 0.848 204 L CB 0.480 41.814 42.059 -1.208 0.000 1.226 204 L HN 0.812 nan 8.230 nan 0.000 0.429 205 G N 2.471 111.178 108.800 -0.156 0.000 2.653 205 G HA2 0.297 4.257 3.960 -0.000 0.000 0.265 205 G HA3 0.297 4.257 3.960 -0.000 0.000 0.265 205 G C 1.057 175.906 174.900 -0.086 0.000 1.237 205 G CA -0.432 44.607 45.100 -0.102 0.000 0.946 205 G HN 0.426 nan 8.290 nan 0.000 0.522 206 V N 1.575 121.455 119.914 -0.058 0.000 2.218 206 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 206 V C 2.791 178.867 176.094 -0.030 0.000 1.057 206 V CA 2.395 64.672 62.300 -0.039 0.000 1.022 206 V CB -0.679 31.127 31.823 -0.028 0.000 0.645 206 V HN 0.905 nan 8.190 nan 0.000 0.451 207 N N 1.161 119.844 118.700 -0.028 0.000 2.609 207 N HA -0.010 4.730 4.740 -0.000 0.000 0.190 207 N C 1.287 176.785 175.510 -0.019 0.000 1.157 207 N CA 1.219 54.257 53.050 -0.021 0.000 0.918 207 N CB 0.040 38.513 38.487 -0.022 0.000 0.978 207 N HN 0.840 nan 8.380 nan 0.000 0.448 208 G N 0.457 109.241 108.800 -0.027 0.000 2.141 208 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.195 208 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.195 208 G C -0.351 174.550 174.900 0.003 0.000 1.012 208 G CA 0.012 45.098 45.100 -0.024 0.000 0.696 208 G HN 0.606 nan 8.290 nan 0.000 0.508 209 K N 0.328 120.730 120.400 0.002 0.000 2.285 209 K HA 0.559 4.878 4.320 -0.000 0.000 0.286 209 K C -0.571 176.091 176.600 0.103 0.000 1.072 209 K CA -0.937 55.372 56.287 0.037 0.000 0.913 209 K CB 0.146 32.638 32.500 -0.013 0.000 1.067 209 K HN 0.059 nan 8.250 nan 0.000 0.479 210 F N 3.301 123.257 119.950 0.010 0.000 2.410 210 F HA 0.363 4.889 4.527 -0.000 0.000 0.349 210 F C -0.906 174.966 175.800 0.121 0.000 1.117 210 F CA -0.329 57.697 58.000 0.044 0.000 1.104 210 F CB 1.199 40.267 39.000 0.114 0.000 1.122 210 F HN 0.403 nan 8.300 nan 0.000 0.483 211 S N 3.972 119.426 115.700 -0.409 0.000 2.549 211 S HA 0.793 5.263 4.470 -0.000 0.000 0.280 211 S C -1.346 172.974 174.600 -0.468 0.000 1.109 211 S CA -0.752 57.219 58.200 -0.381 0.000 0.905 211 S CB 2.085 65.212 63.200 -0.121 0.000 1.081 211 S HN 0.418 nan 8.310 nan 0.000 0.477 212 V N 3.732 123.425 119.914 -0.368 0.000 2.577 212 V HA 0.802 4.922 4.120 -0.000 0.000 0.303 212 V C -1.107 174.935 176.094 -0.087 0.000 1.042 212 V CA -0.651 61.367 62.300 -0.470 0.000 0.872 212 V CB 0.852 32.244 31.823 -0.718 0.000 0.998 212 V HN 0.875 nan 8.190 nan 0.000 0.423 213 F N 1.526 121.315 119.950 -0.268 0.000 2.741 213 F HA 0.942 5.469 4.527 -0.000 0.000 0.313 213 F C -0.312 175.429 175.800 -0.100 0.000 1.153 213 F CA -0.544 57.358 58.000 -0.162 0.000 0.931 213 F CB 1.621 40.540 39.000 -0.135 0.000 1.335 213 F HN 0.551 nan 8.300 nan 0.000 0.460 214 T N -3.665 110.943 114.554 0.091 0.000 2.669 214 T HA 0.407 4.757 4.350 -0.000 0.000 0.283 214 T C 0.488 175.270 174.700 0.136 0.000 1.019 214 T CA 0.001 62.112 62.100 0.019 0.000 1.039 214 T CB 0.912 69.777 68.868 -0.005 0.000 1.374 214 T HN 1.189 nan 8.240 nan 0.000 0.523 215 T N -1.447 113.154 114.554 0.078 0.000 3.284 215 T HA 0.190 4.540 4.350 -0.000 0.000 0.252 215 T C 1.175 175.906 174.700 0.051 0.000 1.144 215 T CA 0.703 62.850 62.100 0.079 0.000 1.021 215 T CB -0.786 68.112 68.868 0.049 0.000 0.984 215 T HN 1.031 nan 8.240 nan 0.000 0.545 216 S N -0.727 115.001 115.700 0.046 0.000 2.800 216 S HA 0.273 4.743 4.470 -0.000 0.000 0.266 216 S C 0.289 174.899 174.600 0.018 0.000 1.029 216 S CA 0.080 58.294 58.200 0.023 0.000 1.302 216 S CB 0.390 63.598 63.200 0.014 0.000 1.212 216 S HN 0.764 nan 8.310 nan 0.000 0.683 217 T N -1.128 113.447 114.554 0.036 0.000 2.923 217 T HA 0.740 5.089 4.350 -0.000 0.000 0.311 217 T C -1.101 173.629 174.700 0.050 0.000 1.183 217 T CA -0.636 61.476 62.100 0.020 0.000 1.020 217 T CB 1.321 70.193 68.868 0.007 0.000 1.165 217 T HN 0.663 nan 8.240 nan 0.000 0.482 218 C N 2.319 121.619 119.300 -0.001 0.000 3.171 218 C HA 0.851 5.311 4.460 -0.000 0.000 0.336 218 C C -1.732 173.200 174.990 -0.096 0.000 1.198 218 C CA -0.074 58.934 59.018 -0.018 0.000 1.319 218 C CB 0.754 28.439 27.740 -0.093 0.000 1.682 218 C HN 1.091 nan 8.230 nan 0.000 0.497 219 V N 3.475 123.307 119.914 -0.137 0.000 2.891 219 V HA 0.809 4.929 4.120 -0.000 0.000 0.304 219 V C -0.318 175.580 176.094 -0.325 0.000 1.171 219 V CA -0.230 61.924 62.300 -0.244 0.000 0.943 219 V CB 2.083 33.801 31.823 -0.175 0.000 1.037 219 V HN 1.013 nan 8.190 nan 0.000 0.427 220 T N 3.893 118.151 114.554 -0.494 0.000 2.916 220 T HA 0.856 5.206 4.350 -0.000 0.000 0.305 220 T C -1.673 172.680 174.700 -0.578 0.000 1.119 220 T CA -0.148 61.719 62.100 -0.388 0.000 1.008 220 T CB 1.134 69.864 68.868 -0.230 0.000 1.129 220 T HN 0.309 nan 8.240 nan 0.000 0.480 221 F N 1.207 121.156 119.950 -0.000 0.000 2.664 221 F HA 0.829 5.356 4.527 -0.000 0.000 0.329 221 F C 0.257 176.088 175.800 0.052 0.000 1.090 221 F CA -1.262 56.770 58.000 0.054 0.000 0.978 221 F CB 1.616 40.698 39.000 0.138 0.000 1.378 221 F HN 0.725 nan 8.300 nan 0.000 0.495 222 A N 0.559 123.513 122.820 0.224 0.000 2.271 222 A HA 0.772 5.091 4.320 -0.000 0.000 0.317 222 A C 0.272 177.874 177.584 0.030 0.000 1.245 222 A CA 0.020 52.109 52.037 0.087 0.000 0.857 222 A CB 0.460 19.473 19.000 0.022 0.000 1.175 222 A HN 1.001 nan 8.150 nan 0.000 0.512 223 A N 2.782 125.609 122.820 0.011 0.000 3.154 223 A HA 0.483 4.803 4.320 -0.000 0.000 0.157 223 A C 0.780 178.256 177.584 -0.181 0.000 0.966 223 A CA 1.215 53.212 52.037 -0.066 0.000 1.076 223 A CB -0.332 18.640 19.000 -0.048 0.000 0.868 223 A HN 1.261 nan 8.150 nan 0.000 0.549 224 R N -1.699 118.722 120.500 -0.133 0.000 1.018 224 R HA -0.059 4.280 4.340 -0.000 0.000 0.429 224 R C -1.079 175.166 176.300 -0.092 0.000 1.320 224 R CA 0.385 56.400 56.100 -0.142 0.000 0.762 224 R CB -0.969 29.177 30.300 -0.257 0.000 2.713 224 R HN 0.797 nan 8.270 nan 0.000 0.517 225 E N 3.562 123.760 120.200 -0.005 0.000 2.366 225 E HA -0.004 4.346 4.350 -0.000 0.000 0.266 225 E C -0.134 176.537 176.600 0.119 0.000 1.015 225 E CA -0.065 56.364 56.400 0.049 0.000 0.906 225 E CB 0.606 30.325 29.700 0.032 0.000 0.979 225 E HN 0.308 nan 8.360 nan 0.000 0.443 226 E N 3.410 123.714 120.200 0.173 0.000 2.292 226 E HA 0.166 4.516 4.350 -0.000 0.000 0.265 226 E C 0.445 177.106 176.600 0.103 0.000 1.093 226 E CA -0.245 56.284 56.400 0.215 0.000 0.922 226 E CB 0.465 30.258 29.700 0.156 0.000 1.001 226 E HN 0.522 nan 8.360 nan 0.000 0.444 253 A N 0.698 123.588 122.820 0.117 0.000 2.238 253 A HA 0.005 4.325 4.320 -0.000 0.000 0.208 253 A C 1.518 179.242 177.584 0.234 0.000 1.177 253 A CA 0.807 52.938 52.037 0.156 0.000 0.804 253 A CB -0.238 18.835 19.000 0.121 0.000 0.823 253 A HN 0.323 nan 8.150 nan 0.000 0.482 254 K N -1.053 119.462 120.400 0.191 0.000 2.372 254 K HA 0.166 4.485 4.320 -0.000 0.000 0.200 254 K C -0.585 176.188 176.600 0.287 0.000 1.022 254 K CA 0.170 56.599 56.287 0.237 0.000 1.125 254 K CB 0.171 32.698 32.500 0.045 0.000 0.855 254 K HN 0.076 nan 8.250 nan 0.000 0.524 255 T N 1.404 116.080 114.554 0.202 0.000 2.758 255 T HA 0.298 4.648 4.350 -0.000 0.000 0.285 255 T C -1.075 173.642 174.700 0.029 0.000 0.981 255 T CA -0.717 61.421 62.100 0.064 0.000 0.965 255 T CB 1.841 70.695 68.868 -0.023 0.000 0.927 255 T HN 0.099 nan 8.240 nan 0.000 0.448 256 V N 4.574 124.445 119.914 -0.071 0.000 2.667 256 V HA 0.682 4.802 4.120 -0.000 0.000 0.308 256 V C -1.683 174.278 176.094 -0.222 0.000 1.048 256 V CA -0.750 61.511 62.300 -0.065 0.000 0.928 256 V CB 1.273 33.041 31.823 -0.093 0.000 1.004 256 V HN 0.814 nan 8.190 nan 0.000 0.444 257 Y N 4.066 124.358 120.300 -0.013 0.000 2.420 257 Y HA 0.908 5.458 4.550 -0.000 0.000 0.334 257 Y C 0.780 176.666 175.900 -0.023 0.000 1.094 257 Y CA 0.322 58.416 58.100 -0.009 0.000 1.126 257 Y CB 2.251 40.709 38.460 -0.003 0.000 1.217 257 Y HN 0.962 nan 8.280 nan 0.000 0.462 258 G N 0.618 109.479 108.800 0.102 0.000 2.634 258 G HA2 0.439 4.399 3.960 -0.000 0.000 0.309 258 G HA3 0.439 4.399 3.960 -0.000 0.000 0.309 258 G C -1.935 172.996 174.900 0.053 0.000 1.299 258 G CA -0.895 44.237 45.100 0.053 0.000 0.798 258 G HN 0.466 nan 8.290 nan 0.000 0.490 259 E N 0.392 120.615 120.200 0.038 0.000 2.187 259 E HA 0.415 4.765 4.350 -0.000 0.000 0.268 259 E C -0.299 176.338 176.600 0.063 0.000 0.896 259 E CA -0.660 55.767 56.400 0.045 0.000 0.766 259 E CB 0.635 30.349 29.700 0.024 0.000 1.142 259 E HN 0.470 nan 8.360 nan 0.000 0.408 260 N N 2.936 121.709 118.700 0.122 0.000 2.758 260 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 260 N C 0.476 176.077 175.510 0.153 0.000 1.076 260 N CA 1.219 54.410 53.050 0.235 0.000 0.696 260 N CB -1.598 36.956 38.487 0.110 0.000 0.979 260 N HN 0.719 nan 8.380 nan 0.000 0.550 261 T N -2.460 112.180 114.554 0.143 0.000 3.228 261 T HA -0.118 4.231 4.350 -0.000 0.000 0.261 261 T C 1.480 176.210 174.700 0.051 0.000 1.171 261 T CA 1.231 63.355 62.100 0.040 0.000 1.056 261 T CB -0.317 68.555 68.868 0.007 0.000 0.938 261 T HN 0.580 nan 8.240 nan 0.000 0.539 262 H N -0.732 118.318 119.070 -0.033 0.000 2.592 262 H HA 0.279 4.835 4.556 -0.000 0.000 0.265 262 H C 0.975 176.286 175.328 -0.028 0.000 0.955 262 H CA -0.385 55.644 56.048 -0.032 0.000 1.175 262 H CB -0.075 29.676 29.762 -0.018 0.000 1.433 262 H HN 0.142 nan 8.280 nan 0.000 0.537 263 R N 3.665 123.851 120.500 -0.523 0.000 2.248 263 R HA 0.079 4.419 4.340 -0.000 0.000 0.337 263 R C -0.323 175.882 176.300 -0.158 0.000 1.106 263 R CA 0.167 56.048 56.100 -0.366 0.000 0.959 263 R CB -0.200 29.899 30.300 -0.334 0.000 1.075 263 R HN 0.479 nan 8.270 nan 0.000 0.480 264 T N 1.545 116.017 114.554 -0.136 0.000 2.813 264 T HA 0.475 4.825 4.350 -0.000 0.000 0.297 264 T C 0.149 174.824 174.700 -0.042 0.000 1.036 264 T CA -0.328 61.666 62.100 -0.176 0.000 1.044 264 T CB 0.524 69.326 68.868 -0.109 0.000 0.993 264 T HN 0.443 nan 8.240 nan 0.000 0.535 265 F N -2.412 117.505 119.950 -0.056 0.000 2.769 265 F HA 0.661 5.187 4.527 -0.000 0.000 0.313 265 F C -0.914 174.891 175.800 0.008 0.000 1.146 265 F CA -1.311 56.663 58.000 -0.043 0.000 0.934 265 F CB 1.261 40.200 39.000 -0.102 0.000 1.283 265 F HN 0.645 nan 8.300 nan 0.000 0.443 266 S N 2.269 118.196 115.700 0.379 0.000 2.383 266 S HA 0.674 5.144 4.470 -0.000 0.000 0.196 266 S C -1.661 173.104 174.600 0.274 0.000 1.364 266 S CA -0.354 58.024 58.200 0.297 0.000 1.212 266 S CB 0.348 63.652 63.200 0.173 0.000 1.171 266 S HN 0.704 nan 8.310 nan 0.000 0.456 267 V N 4.035 124.161 119.914 0.352 0.000 2.612 267 V HA 0.633 4.753 4.120 -0.000 0.000 0.301 267 V C -0.091 176.135 176.094 0.221 0.000 1.046 267 V CA -0.541 61.899 62.300 0.233 0.000 0.946 267 V CB 2.010 33.939 31.823 0.177 0.000 1.003 267 V HN 0.571 nan 8.190 nan 0.000 0.459 268 V N 4.206 124.206 119.914 0.143 0.000 2.555 268 V HA 0.449 4.569 4.120 -0.000 0.000 0.302 268 V C -0.185 175.976 176.094 0.112 0.000 1.038 268 V CA -0.662 61.703 62.300 0.108 0.000 0.887 268 V CB 1.974 33.829 31.823 0.053 0.000 0.991 268 V HN 0.595 nan 8.190 nan 0.000 0.434 269 V N 3.879 123.868 119.914 0.126 0.000 2.481 269 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 269 V C 0.701 176.838 176.094 0.071 0.000 1.042 269 V CA 0.009 62.368 62.300 0.098 0.000 0.928 269 V CB 1.637 33.526 31.823 0.111 0.000 0.986 269 V HN 1.040 nan 8.190 nan 0.000 0.462 270 D N 3.103 123.545 120.400 0.068 0.000 2.095 270 D HA -0.166 4.473 4.640 -0.000 0.000 0.264 270 D C 1.287 177.617 176.300 0.050 0.000 1.305 270 D CA 1.974 56.009 54.000 0.058 0.000 1.096 270 D CB 0.010 40.849 40.800 0.065 0.000 1.843 270 D HN 0.764 nan 8.370 nan 0.000 0.618 271 D N -0.630 119.804 120.400 0.056 0.000 2.369 271 D HA 0.003 4.642 4.640 -0.000 0.000 0.211 271 D C -0.384 175.947 176.300 0.051 0.000 1.077 271 D CA -0.155 53.873 54.000 0.046 0.000 0.842 271 D CB -0.050 40.777 40.800 0.045 0.000 0.947 271 D HN 0.257 nan 8.370 nan 0.000 0.509 272 C N 1.097 120.434 119.300 0.062 0.000 1.678 272 C HA -0.189 4.271 4.460 -0.000 0.000 0.199 272 C C 1.417 176.444 174.990 0.061 0.000 0.913 272 C CA 0.481 59.528 59.018 0.048 0.000 3.269 272 C CB -1.813 25.945 27.740 0.031 0.000 1.861 272 C HN 0.293 nan 8.230 nan 0.000 0.218 273 S N 4.805 120.576 115.700 0.117 0.000 2.539 273 S HA 0.086 4.556 4.470 -0.000 0.000 0.221 273 S C 1.641 176.356 174.600 0.191 0.000 0.987 273 S CA 0.299 58.613 58.200 0.189 0.000 0.929 273 S CB 0.008 63.383 63.200 0.292 0.000 0.832 273 S HN 0.841 nan 8.310 nan 0.000 0.492 274 M N 1.394 120.942 119.600 -0.087 0.000 2.151 274 M HA -0.272 4.208 4.480 -0.000 0.000 0.256 274 M C 2.381 178.662 176.300 -0.033 0.000 1.072 274 M CA 1.905 56.962 55.300 -0.404 0.000 1.090 274 M CB -0.384 31.821 32.600 -0.658 0.000 1.294 274 M HN 0.274 nan 8.290 nan 0.000 0.415 275 R N 0.130 120.639 120.500 0.015 0.000 2.080 275 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 275 R C 2.172 178.558 176.300 0.143 0.000 1.137 275 R CA 1.891 58.035 56.100 0.072 0.000 0.943 275 R CB -0.406 29.929 30.300 0.058 0.000 0.846 275 R HN 0.405 nan 8.270 nan 0.000 0.431 276 A N 0.297 123.234 122.820 0.195 0.000 1.865 276 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 276 A C 2.320 180.165 177.584 0.436 0.000 1.191 276 A CA 1.950 54.190 52.037 0.338 0.000 0.623 276 A CB -0.793 18.401 19.000 0.323 0.000 0.826 276 A HN 0.256 nan 8.150 nan 0.000 0.444 277 V N 0.114 120.255 119.914 0.378 0.000 2.261 277 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 277 V C 2.586 178.742 176.094 0.103 0.000 1.047 277 V CA 2.069 64.452 62.300 0.139 0.000 1.015 277 V CB -0.854 31.118 31.823 0.249 0.000 0.642 277 V HN 0.572 nan 8.190 nan 0.000 0.446 278 L N -0.399 120.930 121.223 0.178 0.000 2.083 278 L HA -0.180 4.159 4.340 -0.000 0.000 0.209 278 L C 2.715 179.638 176.870 0.089 0.000 1.083 278 L CA 1.611 56.529 54.840 0.130 0.000 0.752 278 L CB -0.568 41.574 42.059 0.139 0.000 0.899 278 L HN 0.274 nan 8.230 nan 0.000 0.433 279 R N 0.599 121.162 120.500 0.106 0.000 2.092 279 R HA -0.187 4.152 4.340 -0.000 0.000 0.231 279 R C 2.356 178.705 176.300 0.082 0.000 1.119 279 R CA 1.266 57.423 56.100 0.095 0.000 0.970 279 R CB -0.251 30.117 30.300 0.115 0.000 0.864 279 R HN 0.055 nan 8.270 nan 0.000 0.440 280 R N 0.423 120.971 120.500 0.080 0.000 2.092 280 R HA 0.047 4.387 4.340 -0.000 0.000 0.231 280 R C 1.657 177.951 176.300 -0.011 0.000 1.119 280 R CA 1.584 57.700 56.100 0.028 0.000 0.970 280 R CB -0.595 29.650 30.300 -0.091 0.000 0.864 280 R HN 0.391 nan 8.270 nan 0.000 0.440 281 L N 0.971 122.183 121.223 -0.019 0.000 2.599 281 L HA 0.116 4.456 4.340 -0.000 0.000 0.230 281 L C 0.274 177.147 176.870 0.005 0.000 1.141 281 L CA 0.341 55.168 54.840 -0.021 0.000 0.877 281 L CB -0.305 41.736 42.059 -0.028 0.000 1.009 281 L HN 0.329 nan 8.230 nan 0.000 0.447 282 Q N -0.240 119.575 119.800 0.024 0.000 2.453 282 Q HA -0.187 4.152 4.340 -0.000 0.000 0.294 282 Q C -0.147 175.869 176.000 0.027 0.000 1.295 282 Q CA -0.003 55.818 55.803 0.031 0.000 0.853 282 Q CB -1.769 26.986 28.738 0.028 0.000 1.193 282 Q HN 0.237 nan 8.270 nan 0.000 0.461 283 V N 0.317 120.251 119.914 0.032 0.000 2.540 283 V HA 0.028 4.148 4.120 -0.000 0.000 0.297 283 V C 1.732 177.847 176.094 0.035 0.000 1.024 283 V CA 1.248 63.567 62.300 0.031 0.000 1.105 283 V CB 1.024 32.875 31.823 0.047 0.000 0.938 283 V HN 0.569 nan 8.190 nan 0.000 0.482 284 G N 4.299 113.113 108.800 0.025 0.000 2.699 284 G HA2 0.298 4.258 3.960 -0.000 0.000 0.214 284 G HA3 0.298 4.258 3.960 -0.000 0.000 0.214 284 G C 0.635 175.555 174.900 0.034 0.000 1.350 284 G CA 0.607 45.723 45.100 0.028 0.000 0.873 284 G HN 0.975 nan 8.290 nan 0.000 0.570 285 G N -2.085 106.731 108.800 0.027 0.000 2.887 285 G HA2 0.657 4.617 3.960 -0.000 0.000 0.277 285 G HA3 0.657 4.617 3.960 -0.000 0.000 0.277 285 G C -0.422 174.494 174.900 0.027 0.000 1.346 285 G CA -0.013 45.104 45.100 0.030 0.000 1.058 285 G HN 1.324 nan 8.290 nan 0.000 0.535 286 G N -2.394 106.421 108.800 0.026 0.000 2.349 286 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 286 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 286 G C -1.401 173.510 174.900 0.018 0.000 1.380 286 G CA -0.378 44.736 45.100 0.022 0.000 0.811 286 G HN 0.696 nan 8.290 nan 0.000 0.519 287 T N 1.233 115.793 114.554 0.010 0.000 2.779 287 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 287 T C 0.056 174.745 174.700 -0.019 0.000 0.987 287 T CA -0.312 61.788 62.100 -0.000 0.000 0.966 287 T CB 1.003 69.867 68.868 -0.007 0.000 0.933 287 T HN 0.427 nan 8.240 nan 0.000 0.442 288 L N 3.982 125.187 121.223 -0.031 0.000 2.265 288 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 288 L C 0.307 177.054 176.870 -0.205 0.000 1.058 288 L CA -0.581 54.172 54.840 -0.145 0.000 0.809 288 L CB 0.562 42.577 42.059 -0.074 0.000 1.179 288 L HN 0.414 nan 8.230 nan 0.000 0.429 289 K N 4.278 124.496 120.400 -0.303 0.000 2.307 289 K HA 0.516 4.836 4.320 -0.000 0.000 0.263 289 K C -1.245 175.076 176.600 -0.465 0.000 0.973 289 K CA -0.403 55.719 56.287 -0.276 0.000 0.846 289 K CB 1.563 33.980 32.500 -0.138 0.000 1.100 289 K HN 0.207 nan 8.250 nan 0.000 0.438 290 F N 2.732 122.467 119.950 -0.358 0.000 2.404 290 F HA 0.361 4.887 4.527 -0.000 0.000 0.354 290 F C -0.231 175.278 175.800 -0.485 0.000 1.122 290 F CA -0.806 56.978 58.000 -0.359 0.000 1.080 290 F CB 0.635 39.318 39.000 -0.529 0.000 1.131 290 F HN 0.345 nan 8.300 nan 0.000 0.471 291 F N 4.591 124.519 119.950 -0.037 0.000 2.293 291 F HA 0.344 4.871 4.527 -0.000 0.000 0.370 291 F C 0.715 176.493 175.800 -0.038 0.000 1.090 291 F CA -0.517 57.461 58.000 -0.038 0.000 1.133 291 F CB 0.625 39.591 39.000 -0.057 0.000 1.360 291 F HN 0.407 nan 8.300 nan 0.000 0.489 292 L N 0.784 122.031 121.223 0.041 0.000 2.416 292 L HA -0.029 4.311 4.340 -0.000 0.000 0.216 292 L C 2.343 179.233 176.870 0.033 0.000 1.098 292 L CA 0.965 55.810 54.840 0.008 0.000 0.840 292 L CB -0.433 41.594 42.059 -0.053 0.000 0.981 292 L HN 0.667 nan 8.230 nan 0.000 0.462 293 T N -3.223 111.359 114.554 0.047 0.000 2.937 293 T HA -0.051 4.298 4.350 -0.000 0.000 0.260 293 T C 1.243 175.968 174.700 0.042 0.000 1.051 293 T CA 0.597 62.722 62.100 0.041 0.000 1.141 293 T CB -0.802 68.088 68.868 0.037 0.000 0.879 293 T HN 0.354 nan 8.240 nan 0.000 0.459 294 T N 1.061 115.648 114.554 0.055 0.000 2.908 294 T HA 0.135 4.484 4.350 -0.000 0.000 0.325 294 T C -1.459 173.256 174.700 0.025 0.000 1.092 294 T CA -0.783 61.338 62.100 0.034 0.000 1.125 294 T CB 0.095 68.978 68.868 0.025 0.000 1.016 294 T HN 0.012 nan 8.240 nan 0.000 0.550 295 P HA -0.058 nan 4.420 nan 0.000 0.218 295 P C 0.065 177.375 177.300 0.017 0.000 1.154 295 P CA 0.723 63.831 63.100 0.014 0.000 0.872 295 P CB 0.028 31.732 31.700 0.007 0.000 0.790 296 V N 0.272 120.194 119.914 0.013 0.000 2.334 296 V HA 0.294 4.413 4.120 -0.000 0.000 0.281 296 V C -2.302 173.805 176.094 0.022 0.000 1.016 296 V CA -2.085 60.224 62.300 0.016 0.000 0.832 296 V CB 1.425 33.251 31.823 0.006 0.000 0.999 296 V HN -0.093 nan 8.190 nan 0.000 0.439 297 P HA 0.289 nan 4.420 nan 0.000 0.272 297 P C -0.609 176.718 177.300 0.046 0.000 1.223 297 P CA 0.012 63.142 63.100 0.050 0.000 0.784 297 P CB 0.706 32.433 31.700 0.045 0.000 0.923 298 S N 1.450 117.195 115.700 0.075 0.000 2.540 298 S HA 0.656 5.126 4.470 -0.000 0.000 0.275 298 S C -1.400 173.244 174.600 0.073 0.000 1.123 298 S CA -0.819 57.405 58.200 0.040 0.000 0.907 298 S CB 1.040 64.205 63.200 -0.059 0.000 1.081 298 S HN 0.291 nan 8.310 nan 0.000 0.476 299 L N 2.586 123.796 121.223 -0.022 0.000 2.316 299 L HA 0.706 5.046 4.340 -0.000 0.000 0.280 299 L C -0.736 176.118 176.870 -0.026 0.000 1.006 299 L CA -0.483 54.241 54.840 -0.194 0.000 0.836 299 L CB 0.878 42.672 42.059 -0.442 0.000 1.221 299 L HN 1.073 nan 8.230 nan 0.000 0.418 300 C N 5.889 125.186 119.300 -0.006 0.000 2.295 300 C HA 0.761 5.221 4.460 -0.000 0.000 0.331 300 C C -0.226 174.770 174.990 0.009 0.000 1.280 300 C CA -0.496 58.543 59.018 0.035 0.000 1.746 300 C CB 0.493 28.285 27.740 0.086 0.000 2.328 300 C HN 0.646 nan 8.230 nan 0.000 0.521 301 V N 7.146 127.108 119.914 0.080 0.000 2.311 301 V HA 0.340 4.459 4.120 -0.000 0.000 0.275 301 V C 0.470 176.599 176.094 0.058 0.000 1.022 301 V CA 0.039 62.384 62.300 0.075 0.000 0.830 301 V CB 1.306 33.234 31.823 0.175 0.000 1.012 301 V HN 0.990 nan 8.190 nan 0.000 0.452 302 T N 4.821 119.390 114.554 0.025 0.000 2.767 302 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 302 T C 0.524 175.230 174.700 0.009 0.000 0.963 302 T CA -0.143 61.964 62.100 0.013 0.000 1.019 302 T CB 1.435 70.302 68.868 -0.001 0.000 0.923 302 T HN 0.856 nan 8.240 nan 0.000 0.468 303 A N 3.482 126.304 122.820 0.004 0.000 2.483 303 A HA 0.471 4.791 4.320 -0.000 0.000 0.238 303 A C 1.039 178.615 177.584 -0.013 0.000 1.070 303 A CA -0.552 51.484 52.037 -0.001 0.000 0.770 303 A CB -0.186 18.807 19.000 -0.012 0.000 1.008 303 A HN 0.868 nan 8.150 nan 0.000 0.497 304 T N -0.150 114.399 114.554 -0.008 0.000 2.907 304 T HA 0.616 4.966 4.350 -0.000 0.000 0.298 304 T C 0.479 175.163 174.700 -0.026 0.000 1.017 304 T CA 0.247 62.338 62.100 -0.015 0.000 1.118 304 T CB 0.965 69.829 68.868 -0.007 0.000 0.948 304 T HN 2.433 nan 8.240 nan 0.000 0.531 305 G N 2.995 111.774 108.800 -0.034 0.000 2.359 305 G HA2 0.253 4.212 3.960 -0.000 0.000 0.303 305 G HA3 0.253 4.212 3.960 -0.000 0.000 0.303 305 G C -2.364 172.502 174.900 -0.057 0.000 1.293 305 G CA -0.422 44.652 45.100 -0.044 0.000 0.964 305 G HN 0.556 nan 8.290 nan 0.000 0.531 306 P HA 0.124 nan 4.420 nan 0.000 0.213 306 P C 0.559 177.797 177.300 -0.102 0.000 1.170 306 P CA 0.932 63.982 63.100 -0.083 0.000 0.889 306 P CB 0.150 31.797 31.700 -0.088 0.000 0.782 307 N N -0.325 118.301 118.700 -0.124 0.000 2.818 307 N HA 0.363 5.102 4.740 -0.000 0.000 0.301 307 N C -0.755 174.663 175.510 -0.154 0.000 1.821 307 N CA -0.165 52.794 53.050 -0.151 0.000 0.930 307 N CB 1.011 39.375 38.487 -0.205 0.000 1.263 307 N HN 0.045 nan 8.380 nan 0.000 0.487 308 A N 0.575 123.329 122.820 -0.110 0.000 2.388 308 A HA 0.440 4.760 4.320 -0.000 0.000 0.257 308 A C 0.985 178.520 177.584 -0.083 0.000 1.095 308 A CA -0.513 51.468 52.037 -0.093 0.000 0.791 308 A CB 0.459 19.424 19.000 -0.059 0.000 1.029 308 A HN 0.226 nan 8.150 nan 0.000 0.489 309 V N 0.569 120.434 119.914 -0.082 0.000 3.133 309 V HA 0.733 4.853 4.120 -0.000 0.000 0.305 309 V C 0.311 176.397 176.094 -0.013 0.000 1.084 309 V CA -0.300 61.967 62.300 -0.055 0.000 1.089 309 V CB 1.137 32.918 31.823 -0.071 0.000 1.073 309 V HN 0.794 nan 8.190 nan 0.000 0.477 310 S N 0.955 116.669 115.700 0.022 0.000 2.536 310 S HA 0.859 5.329 4.470 -0.000 0.000 0.287 310 S C -0.361 174.256 174.600 0.028 0.000 1.101 310 S CA -0.113 58.110 58.200 0.038 0.000 0.950 310 S CB 1.652 64.880 63.200 0.046 0.000 1.056 310 S HN 1.496 nan 8.310 nan 0.000 0.481 311 A N 2.038 124.842 122.820 -0.027 0.000 2.343 311 A HA 0.792 5.112 4.320 -0.000 0.000 0.316 311 A C -0.977 176.354 177.584 -0.421 0.000 1.104 311 A CA -0.640 51.248 52.037 -0.248 0.000 0.768 311 A CB 0.848 19.706 19.000 -0.236 0.000 1.213 311 A HN 0.617 nan 8.150 nan 0.000 0.456 312 V N 2.872 122.487 119.914 -0.499 0.000 2.384 312 V HA 0.524 4.643 4.120 -0.000 0.000 0.287 312 V C -1.002 174.738 176.094 -0.589 0.000 1.020 312 V CA -0.233 61.839 62.300 -0.381 0.000 0.850 312 V CB 0.555 32.311 31.823 -0.112 0.000 0.987 312 V HN 0.693 nan 8.190 nan 0.000 0.436 313 F N 4.147 124.070 119.950 -0.044 0.000 2.492 313 F HA 0.655 5.182 4.527 -0.000 0.000 0.327 313 F C 0.092 175.861 175.800 -0.052 0.000 1.079 313 F CA -0.962 57.014 58.000 -0.039 0.000 0.967 313 F CB 1.311 40.281 39.000 -0.051 0.000 1.169 313 F HN 0.178 nan 8.300 nan 0.000 0.472 314 L N 3.622 124.924 121.223 0.132 0.000 2.307 314 L HA 0.492 4.832 4.340 -0.000 0.000 0.282 314 L C -0.472 176.444 176.870 0.076 0.000 1.051 314 L CA -0.633 54.248 54.840 0.069 0.000 0.804 314 L CB 1.118 43.203 42.059 0.043 0.000 1.197 314 L HN 0.475 nan 8.230 nan 0.000 0.431 315 L N 3.016 124.272 121.223 0.054 0.000 2.360 315 L HA 0.413 4.753 4.340 -0.000 0.000 0.271 315 L C 0.270 177.171 176.870 0.052 0.000 1.057 315 L CA -1.100 53.774 54.840 0.055 0.000 0.803 315 L CB 0.736 42.826 42.059 0.052 0.000 1.207 315 L HN 0.445 nan 8.230 nan 0.000 0.445 316 K N 2.595 123.028 120.400 0.055 0.000 2.448 316 K HA 0.152 4.472 4.320 -0.000 0.000 0.278 316 K C -2.218 174.408 176.600 0.044 0.000 1.009 316 K CA -1.344 54.971 56.287 0.047 0.000 0.995 316 K CB 0.108 32.636 32.500 0.047 0.000 0.917 316 K HN 0.312 nan 8.250 nan 0.000 0.481 317 P HA 0.050 nan 4.420 nan 0.000 0.271 317 P C -0.610 176.711 177.300 0.035 0.000 1.216 317 P CA 0.024 63.143 63.100 0.033 0.000 0.771 317 P CB 0.785 32.500 31.700 0.026 0.000 0.864 318 Q N 1.734 121.556 119.800 0.036 0.000 2.240 318 Q HA 0.478 4.817 4.340 -0.000 0.000 0.260 318 Q C -0.417 175.602 176.000 0.032 0.000 1.018 318 Q CA -0.837 54.989 55.803 0.038 0.000 0.898 318 Q CB 1.454 30.219 28.738 0.046 0.000 1.301 318 Q HN 0.340 nan 8.270 nan 0.000 0.469 319 K N 0.000 120.419 120.400 0.032 0.000 2.780 319 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 319 K CA 0.000 56.303 56.287 0.027 0.000 0.838 319 K CB 0.000 32.515 32.500 0.025 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543