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 3blc_1_B DATA FIRST_RESID 56 DATA SEQUENCE GQGKLISVKT DVLDLTINTR GGDVEQALLP AYPKELNSTQ PFQLLETSPQ DATA SEQUENCE FIYQAQSGLT GRDGPDNPAN GPRPLYNVEK DAYVLAEGQN ELQVPXTYTD DATA SEQUENCE AAGNTFTKTF VLKRGDYAVN VNYNVQNAGE KPLEISSFGQ LKQSITLPPH DATA SEQUENCE LXXXXXXXXX XTFRGAAYST PDAAYAAYAF DTIADNENLN ISSKGGWVAX DATA SEQUENCE LQQYFATAWI PHNDGTNNFY TANLGNGIAA IGYKSQPVLV QPGQTGAXNS DATA SEQUENCE TLWVGPEIQD KXAAVAPHLD LTVDYGWLWF ISQPLLVP 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 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 56 G C 0.000 174.908 174.900 0.014 0.000 0.946 56 G CA 0.000 45.109 45.100 0.016 0.000 0.502 57 Q N -1.705 118.101 119.800 0.010 0.000 2.467 57 Q HA -0.098 4.242 4.340 -0.000 0.000 0.035 57 Q C 0.265 176.276 176.000 0.018 0.000 1.486 57 Q CA 1.305 57.113 55.803 0.009 0.000 0.212 57 Q CB -1.093 27.649 28.738 0.006 0.000 3.735 57 Q HN 1.602 nan 8.270 nan 0.000 0.308 58 G N 1.488 110.300 108.800 0.021 0.000 2.372 58 G HA2 0.569 4.529 3.960 -0.000 0.000 0.323 58 G HA3 0.569 4.529 3.960 -0.000 0.000 0.323 58 G C -0.044 174.878 174.900 0.036 0.000 1.152 58 G CA -0.132 44.990 45.100 0.035 0.000 0.906 58 G HN 0.527 nan 8.290 nan 0.000 0.460 59 K N 1.140 121.566 120.400 0.043 0.000 2.102 59 K HA 0.550 4.870 4.320 -0.000 0.000 0.244 59 K C -0.813 175.808 176.600 0.037 0.000 1.021 59 K CA -0.685 55.624 56.287 0.037 0.000 0.913 59 K CB 1.213 33.736 32.500 0.040 0.000 1.062 59 K HN 0.276 nan 8.250 nan 0.000 0.485 60 L N 2.451 123.689 121.223 0.025 0.000 2.305 60 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 60 L C -0.070 176.809 176.870 0.015 0.000 1.013 60 L CA -0.992 53.856 54.840 0.013 0.000 0.819 60 L CB 1.236 43.297 42.059 0.003 0.000 1.227 60 L HN 0.660 nan 8.230 nan 0.000 0.417 61 I N -0.020 120.557 120.570 0.012 0.000 2.577 61 I HA 0.673 4.843 4.170 -0.000 0.000 0.305 61 I C 0.264 176.382 176.117 0.003 0.000 0.986 61 I CA -0.362 60.959 61.300 0.036 0.000 1.189 61 I CB 1.961 40.022 38.000 0.102 0.000 1.355 61 I HN 0.566 nan 8.210 nan 0.000 0.476 62 S N 4.985 120.706 115.700 0.036 0.000 2.451 62 S HA 0.676 5.146 4.470 -0.000 0.000 0.301 62 S C -0.656 173.977 174.600 0.056 0.000 1.116 62 S CA -0.518 57.689 58.200 0.013 0.000 1.093 62 S CB 1.544 64.748 63.200 0.007 0.000 1.017 62 S HN 1.073 nan 8.310 nan 0.000 0.482 63 V N 3.971 123.877 119.914 -0.013 0.000 2.577 63 V HA 0.744 4.864 4.120 -0.000 0.000 0.303 63 V C -1.395 174.681 176.094 -0.031 0.000 1.042 63 V CA -0.543 61.755 62.300 -0.003 0.000 0.872 63 V CB 1.369 33.122 31.823 -0.116 0.000 0.998 63 V HN 1.006 nan 8.190 nan 0.000 0.423 64 K N 4.424 124.822 120.400 -0.003 0.000 2.427 64 K HA 0.718 5.038 4.320 -0.000 0.000 0.252 64 K C -0.340 176.244 176.600 -0.027 0.000 0.931 64 K CA -0.428 55.846 56.287 -0.021 0.000 0.793 64 K CB 2.528 35.021 32.500 -0.012 0.000 1.211 64 K HN 0.970 nan 8.250 nan 0.000 0.426 65 T N -2.965 111.558 114.554 -0.051 0.000 2.718 65 T HA 0.164 4.514 4.350 -0.000 0.000 0.267 65 T C 0.909 175.570 174.700 -0.065 0.000 0.957 65 T CA -0.450 61.613 62.100 -0.062 0.000 1.025 65 T CB 0.655 69.465 68.868 -0.097 0.000 1.355 65 T HN 0.612 nan 8.240 nan 0.000 0.572 66 D N 0.252 120.605 120.400 -0.078 0.000 2.219 66 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 66 D C 1.785 178.032 176.300 -0.087 0.000 0.970 66 D CA 1.620 55.576 54.000 -0.072 0.000 0.851 66 D CB -0.525 40.232 40.800 -0.071 0.000 0.943 66 D HN 0.528 nan 8.370 nan 0.000 0.488 67 V N -3.059 116.762 119.914 -0.154 0.000 3.604 67 V HA 0.380 4.500 4.120 -0.000 0.000 0.277 67 V C 0.587 176.622 176.094 -0.099 0.000 1.399 67 V CA -0.457 61.732 62.300 -0.185 0.000 1.034 67 V CB -0.112 31.367 31.823 -0.575 0.000 0.824 67 V HN -0.025 nan 8.190 nan 0.000 0.439 68 L N 1.122 122.281 121.223 -0.107 0.000 2.408 68 L HA 0.747 5.087 4.340 -0.000 0.000 0.268 68 L C -1.636 175.207 176.870 -0.044 0.000 0.986 68 L CA -0.380 54.427 54.840 -0.056 0.000 0.820 68 L CB 2.294 44.291 42.059 -0.102 0.000 1.303 68 L HN -0.006 nan 8.230 nan 0.000 0.411 69 D N 3.732 124.116 120.400 -0.025 0.000 2.471 69 D HA 0.596 5.236 4.640 -0.000 0.000 0.245 69 D C -0.761 175.507 176.300 -0.053 0.000 1.116 69 D CA -0.086 53.894 54.000 -0.034 0.000 0.853 69 D CB 1.713 42.503 40.800 -0.016 0.000 1.123 69 D HN 0.186 nan 8.370 nan 0.000 0.540 70 L N 0.984 122.158 121.223 -0.082 0.000 2.334 70 L HA 0.672 5.012 4.340 -0.000 0.000 0.270 70 L C 0.168 176.972 176.870 -0.110 0.000 1.018 70 L CA -0.763 54.008 54.840 -0.115 0.000 0.811 70 L CB 1.895 43.848 42.059 -0.177 0.000 1.271 70 L HN 0.129 nan 8.230 nan 0.000 0.443 71 T N 2.494 116.982 114.554 -0.110 0.000 2.840 71 T HA 0.624 4.974 4.350 -0.000 0.000 0.287 71 T C -0.384 174.246 174.700 -0.117 0.000 0.991 71 T CA -0.270 61.776 62.100 -0.091 0.000 0.964 71 T CB 1.170 70.004 68.868 -0.055 0.000 0.954 71 T HN 0.263 nan 8.240 nan 0.000 0.438 72 I N 3.139 123.624 120.570 -0.141 0.000 2.433 72 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 72 I C 0.021 176.103 176.117 -0.059 0.000 1.001 72 I CA -1.063 60.142 61.300 -0.159 0.000 1.119 72 I CB 1.710 39.485 38.000 -0.376 0.000 1.289 72 I HN 0.429 nan 8.210 nan 0.000 0.438 73 N N 3.246 121.943 118.700 -0.004 0.000 2.470 73 N HA 0.090 4.830 4.740 -0.000 0.000 0.268 73 N C 0.661 176.221 175.510 0.083 0.000 1.136 73 N CA 0.413 53.486 53.050 0.038 0.000 0.961 73 N CB 1.492 40.008 38.487 0.050 0.000 1.067 73 N HN 0.587 nan 8.380 nan 0.000 0.468 74 T N 2.350 116.960 114.554 0.093 0.000 3.055 74 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 74 T C 0.777 175.602 174.700 0.208 0.000 1.111 74 T CA 0.529 62.722 62.100 0.155 0.000 1.118 74 T CB -0.018 68.927 68.868 0.128 0.000 0.909 74 T HN 0.407 nan 8.240 nan 0.000 0.501 75 R N 0.200 120.772 120.500 0.121 0.000 2.296 75 R HA 0.428 4.768 4.340 -0.000 0.000 0.327 75 R C 1.061 177.420 176.300 0.099 0.000 1.137 75 R CA 0.666 56.801 56.100 0.060 0.000 1.020 75 R CB -0.279 30.025 30.300 0.007 0.000 1.110 75 R HN 0.301 nan 8.270 nan 0.000 0.499 76 G N 2.282 111.190 108.800 0.179 0.000 2.279 76 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.223 76 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.223 76 G C 0.662 175.761 174.900 0.333 0.000 1.015 76 G CA -0.233 45.006 45.100 0.232 0.000 0.621 76 G HN 1.318 nan 8.290 nan 0.000 0.506 77 G N 0.157 109.129 108.800 0.287 0.000 2.176 77 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.252 77 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.252 77 G C -0.132 174.924 174.900 0.260 0.000 1.024 77 G CA 0.803 46.043 45.100 0.232 0.000 0.755 77 G HN 0.973 nan 8.290 nan 0.000 0.507 78 D N -0.416 120.097 120.400 0.188 0.000 2.372 78 D HA 0.384 5.024 4.640 -0.000 0.000 0.243 78 D C 0.851 177.217 176.300 0.109 0.000 1.121 78 D CA -0.175 53.935 54.000 0.183 0.000 0.898 78 D CB 1.620 42.511 40.800 0.151 0.000 1.202 78 D HN 0.102 nan 8.370 nan 0.000 0.428 79 V N 2.902 122.884 119.914 0.115 0.000 2.405 79 V HA 0.021 4.141 4.120 -0.000 0.000 0.264 79 V C 1.418 177.505 176.094 -0.013 0.000 1.048 79 V CA 0.125 62.424 62.300 -0.003 0.000 0.966 79 V CB 0.497 32.305 31.823 -0.026 0.000 1.015 79 V HN 0.474 nan 8.190 nan 0.000 0.477 80 E N 3.137 123.317 120.200 -0.033 0.000 2.340 80 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 80 E C 0.607 177.179 176.600 -0.047 0.000 0.996 80 E CA 0.193 56.577 56.400 -0.027 0.000 0.869 80 E CB 0.801 30.492 29.700 -0.015 0.000 0.835 80 E HN 0.767 nan 8.360 nan 0.000 0.493 81 Q N -0.274 119.487 119.800 -0.065 0.000 2.391 81 Q HA 0.558 4.898 4.340 -0.000 0.000 0.279 81 Q C -2.140 173.809 176.000 -0.085 0.000 1.028 81 Q CA -0.586 55.176 55.803 -0.067 0.000 0.836 81 Q CB 2.225 30.935 28.738 -0.046 0.000 1.414 81 Q HN 0.035 nan 8.270 nan 0.000 0.397 82 A N 4.033 126.801 122.820 -0.086 0.000 2.429 82 A HA 0.672 4.992 4.320 -0.000 0.000 0.289 82 A C -1.725 175.837 177.584 -0.036 0.000 1.043 82 A CA -0.508 51.484 52.037 -0.073 0.000 0.722 82 A CB 0.905 19.843 19.000 -0.103 0.000 1.243 82 A HN 0.628 nan 8.150 nan 0.000 0.415 83 L N 2.339 123.559 121.223 -0.005 0.000 2.342 83 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 83 L C -0.745 176.187 176.870 0.102 0.000 1.008 83 L CA -0.720 54.141 54.840 0.034 0.000 0.818 83 L CB 1.959 44.027 42.059 0.015 0.000 1.296 83 L HN 0.621 nan 8.230 nan 0.000 0.427 84 L N 3.230 124.569 121.223 0.193 0.000 2.417 84 L HA 0.302 4.642 4.340 -0.000 0.000 0.259 84 L C -1.863 175.171 176.870 0.273 0.000 1.023 84 L CA -1.502 53.514 54.840 0.294 0.000 0.901 84 L CB 1.333 43.656 42.059 0.439 0.000 1.227 84 L HN 0.310 nan 8.230 nan 0.000 0.454 85 P HA -0.245 nan 4.420 nan 0.000 0.218 85 P C 1.427 178.765 177.300 0.063 0.000 1.150 85 P CA 1.385 64.541 63.100 0.093 0.000 0.841 85 P CB 0.403 32.129 31.700 0.043 0.000 0.784 86 A N -3.208 119.637 122.820 0.041 0.000 2.167 86 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 86 A C 0.321 177.649 177.584 -0.427 0.000 1.151 86 A CA 0.720 52.643 52.037 -0.191 0.000 0.735 86 A CB -0.808 18.045 19.000 -0.246 0.000 0.802 86 A HN 0.156 nan 8.150 nan 0.000 0.467 87 Y N -0.811 119.577 120.300 0.146 0.000 2.429 87 Y HA 0.492 5.042 4.550 -0.000 0.000 0.342 87 Y C -2.559 173.452 175.900 0.185 0.000 1.004 87 Y CA -2.976 55.214 58.100 0.150 0.000 1.075 87 Y CB 1.324 39.877 38.460 0.155 0.000 1.214 87 Y HN -0.031 nan 8.280 nan 0.000 0.455 88 P HA 0.134 nan 4.420 nan 0.000 0.274 88 P C 0.437 177.918 177.300 0.302 0.000 1.237 88 P CA -0.590 62.647 63.100 0.228 0.000 0.793 88 P CB 1.243 33.042 31.700 0.165 0.000 0.977 89 K N 0.803 121.318 120.400 0.192 0.000 2.025 89 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 89 K C 0.901 177.606 176.600 0.174 0.000 1.049 89 K CA 1.495 57.859 56.287 0.129 0.000 0.933 89 K CB 0.283 32.799 32.500 0.027 0.000 0.714 89 K HN 0.678 nan 8.250 nan 0.000 0.438 90 E N -1.183 119.114 120.200 0.162 0.000 2.109 90 E HA 0.074 4.424 4.350 -0.000 0.000 0.168 90 E C -0.564 176.115 176.600 0.131 0.000 1.133 90 E CA -0.709 55.792 56.400 0.168 0.000 0.857 90 E CB 0.038 29.850 29.700 0.187 0.000 2.101 90 E HN -0.063 nan 8.360 nan 0.000 0.480 91 L N 2.829 124.118 121.223 0.110 0.000 2.843 91 L HA -0.009 4.331 4.340 -0.000 0.000 0.296 91 L C 0.517 177.428 176.870 0.070 0.000 1.228 91 L CA 0.560 55.450 54.840 0.083 0.000 1.188 91 L CB -1.519 40.583 42.059 0.072 0.000 1.475 91 L HN 0.584 nan 8.230 nan 0.000 0.433 92 N N 1.881 120.624 118.700 0.072 0.000 2.650 92 N HA -0.186 4.554 4.740 -0.000 0.000 0.300 92 N C -0.412 175.132 175.510 0.056 0.000 1.197 92 N CA 0.140 53.227 53.050 0.061 0.000 0.746 92 N CB 0.145 38.659 38.487 0.045 0.000 0.976 92 N HN 0.477 nan 8.380 nan 0.000 0.558 93 S N 1.121 116.861 115.700 0.066 0.000 2.616 93 S HA 0.145 4.615 4.470 -0.000 0.000 0.277 93 S C 1.740 176.367 174.600 0.045 0.000 1.234 93 S CA -0.052 58.179 58.200 0.053 0.000 1.028 93 S CB 1.805 65.040 63.200 0.058 0.000 0.988 93 S HN 0.631 nan 8.310 nan 0.000 0.522 94 T N 1.968 116.541 114.554 0.032 0.000 2.721 94 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 94 T C 0.626 175.345 174.700 0.032 0.000 1.038 94 T CA 1.408 63.524 62.100 0.026 0.000 1.145 94 T CB -0.294 68.584 68.868 0.017 0.000 0.858 94 T HN 0.573 nan 8.240 nan 0.000 0.459 95 Q N 2.185 122.006 119.800 0.034 0.000 2.394 95 Q HA 0.326 4.666 4.340 -0.000 0.000 0.248 95 Q C -2.422 173.614 176.000 0.060 0.000 0.992 95 Q CA -1.812 54.010 55.803 0.033 0.000 0.888 95 Q CB 0.362 29.109 28.738 0.015 0.000 1.257 95 Q HN 0.378 nan 8.270 nan 0.000 0.462 96 P HA 0.151 nan 4.420 nan 0.000 0.281 96 P C -0.618 176.753 177.300 0.120 0.000 1.249 96 P CA -0.622 62.544 63.100 0.109 0.000 0.810 96 P CB 0.357 32.110 31.700 0.089 0.000 1.008 97 F N 1.657 121.640 119.950 0.054 0.000 2.602 97 F HA 0.046 4.573 4.527 -0.000 0.000 0.367 97 F C 0.740 176.496 175.800 -0.072 0.000 1.126 97 F CA 0.533 58.522 58.000 -0.018 0.000 1.321 97 F CB 0.445 39.413 39.000 -0.054 0.000 1.094 97 F HN 0.253 nan 8.300 nan 0.000 0.594 98 Q N 6.083 125.417 119.800 -0.777 0.000 2.348 98 Q HA 0.312 4.652 4.340 -0.000 0.000 0.265 98 Q C -0.569 175.112 176.000 -0.531 0.000 0.998 98 Q CA -0.741 54.787 55.803 -0.459 0.000 0.831 98 Q CB 1.448 29.991 28.738 -0.324 0.000 1.251 98 Q HN 0.857 nan 8.270 nan 0.000 0.456 99 L N 4.476 125.610 121.223 -0.149 0.000 2.370 99 L HA 0.368 4.708 4.340 -0.000 0.000 0.191 99 L C -0.159 176.650 176.870 -0.101 0.000 1.203 99 L CA 0.950 55.778 54.840 -0.020 0.000 0.825 99 L CB -0.054 42.018 42.059 0.022 0.000 1.048 99 L HN 0.620 nan 8.230 nan 0.000 0.487 100 L N 1.345 122.415 121.223 -0.255 0.000 2.380 100 L HA 0.303 4.643 4.340 -0.000 0.000 0.273 100 L C -0.126 176.688 176.870 -0.094 0.000 1.138 100 L CA 0.134 54.773 54.840 -0.335 0.000 0.832 100 L CB 0.552 42.405 42.059 -0.343 0.000 1.124 100 L HN 0.441 nan 8.230 nan 0.000 0.454 101 E N 1.675 121.876 120.200 0.002 0.000 2.392 101 E HA 0.460 4.810 4.350 -0.000 0.000 0.279 101 E C -1.672 174.938 176.600 0.016 0.000 0.964 101 E CA -0.792 55.635 56.400 0.045 0.000 0.777 101 E CB 2.311 32.094 29.700 0.138 0.000 1.249 101 E HN 0.396 nan 8.360 nan 0.000 0.449 102 T N 1.895 116.457 114.554 0.012 0.000 2.864 102 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 102 T C -1.086 173.624 174.700 0.018 0.000 1.011 102 T CA -0.540 61.555 62.100 -0.007 0.000 0.975 102 T CB 1.279 70.139 68.868 -0.013 0.000 0.962 102 T HN 0.388 nan 8.240 nan 0.000 0.448 103 S N 3.037 118.755 115.700 0.030 0.000 2.588 103 S HA 0.493 4.963 4.470 -0.000 0.000 0.275 103 S C -1.820 172.803 174.600 0.039 0.000 1.130 103 S CA -1.238 56.991 58.200 0.049 0.000 0.855 103 S CB 2.021 65.278 63.200 0.095 0.000 1.116 103 S HN 0.284 nan 8.310 nan 0.000 0.472 104 P HA -0.166 nan 4.420 nan 0.000 0.216 104 P C 1.068 178.395 177.300 0.046 0.000 1.157 104 P CA 1.463 64.579 63.100 0.028 0.000 0.880 104 P CB 0.129 31.842 31.700 0.022 0.000 0.791 105 Q N -2.651 117.193 119.800 0.073 0.000 2.311 105 Q HA 0.056 4.396 4.340 -0.000 0.000 0.203 105 Q C 0.221 176.340 176.000 0.198 0.000 0.954 105 Q CA 0.555 56.419 55.803 0.103 0.000 0.885 105 Q CB 0.083 28.872 28.738 0.084 0.000 0.963 105 Q HN 0.280 nan 8.270 nan 0.000 0.471 106 F N 1.045 120.997 119.950 0.003 0.000 2.623 106 F HA 0.365 4.892 4.527 -0.000 0.000 0.323 106 F C -1.830 173.988 175.800 0.030 0.000 1.158 106 F CA -1.232 56.775 58.000 0.013 0.000 1.030 106 F CB 1.402 40.410 39.000 0.013 0.000 1.280 106 F HN -0.238 nan 8.300 nan 0.000 0.474 107 I N 6.144 126.244 120.570 -0.783 0.000 2.465 107 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 107 I C -1.752 173.935 176.117 -0.716 0.000 1.014 107 I CA -0.919 60.044 61.300 -0.561 0.000 1.093 107 I CB 1.657 39.505 38.000 -0.254 0.000 1.267 107 I HN 0.630 nan 8.210 nan 0.000 0.431 108 Y N 5.575 125.560 120.300 -0.525 0.000 2.301 108 Y HA 0.458 5.008 4.550 -0.000 0.000 0.325 108 Y C -1.301 174.539 175.900 -0.100 0.000 1.103 108 Y CA -1.042 56.891 58.100 -0.279 0.000 1.182 108 Y CB 1.493 39.856 38.460 -0.163 0.000 1.139 108 Y HN 0.694 nan 8.280 nan 0.000 0.443 109 Q N 3.484 123.383 119.800 0.165 0.000 2.397 109 Q HA 0.873 5.213 4.340 -0.000 0.000 0.275 109 Q C -1.214 174.863 176.000 0.128 0.000 1.090 109 Q CA -1.235 54.605 55.803 0.061 0.000 0.809 109 Q CB 2.629 31.411 28.738 0.074 0.000 1.362 109 Q HN 0.736 nan 8.270 nan 0.000 0.431 110 A N 2.544 125.427 122.820 0.104 0.000 2.341 110 A HA 0.380 4.700 4.320 -0.000 0.000 0.326 110 A C -0.689 177.169 177.584 0.457 0.000 1.402 110 A CA -0.420 51.773 52.037 0.259 0.000 0.957 110 A CB 0.358 19.351 19.000 -0.013 0.000 1.151 110 A HN 0.639 nan 8.150 nan 0.000 0.533 111 Q N 1.081 121.198 119.800 0.528 0.000 2.222 111 Q HA 0.677 5.017 4.340 -0.000 0.000 0.252 111 Q C -0.284 175.811 176.000 0.157 0.000 0.926 111 Q CA -0.495 55.528 55.803 0.366 0.000 0.899 111 Q CB 1.914 30.862 28.738 0.349 0.000 1.250 111 Q HN 0.867 nan 8.270 nan 0.000 0.441 112 S N -0.446 115.174 115.700 -0.133 0.000 2.537 112 S HA 0.913 5.383 4.470 -0.000 0.000 0.271 112 S C -0.606 173.547 174.600 -0.745 0.000 1.148 112 S CA -0.384 57.354 58.200 -0.770 0.000 0.868 112 S CB 2.008 64.833 63.200 -0.624 0.000 1.115 112 S HN 0.865 nan 8.310 nan 0.000 0.461 113 G N 0.391 108.369 108.800 -1.369 0.000 2.561 113 G HA2 0.572 4.532 3.960 -0.000 0.000 0.310 113 G HA3 0.572 4.532 3.960 -0.000 0.000 0.310 113 G C -2.266 172.230 174.900 -0.673 0.000 1.292 113 G CA -0.920 43.787 45.100 -0.654 0.000 0.811 113 G HN 0.876 nan 8.290 nan 0.000 0.482 114 L N 0.509 121.525 121.223 -0.345 0.000 2.349 114 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 114 L C 0.378 177.228 176.870 -0.033 0.000 0.996 114 L CA -0.524 54.158 54.840 -0.264 0.000 0.825 114 L CB 2.343 44.181 42.059 -0.369 0.000 1.243 114 L HN 0.640 nan 8.230 nan 0.000 0.412 115 T N 1.116 115.696 114.554 0.043 0.000 3.337 115 T HA 0.270 4.620 4.350 -0.000 0.000 0.299 115 T C 0.735 175.421 174.700 -0.022 0.000 0.998 115 T CA 0.068 62.178 62.100 0.018 0.000 0.948 115 T CB 0.029 68.897 68.868 0.001 0.000 1.170 115 T HN 0.722 nan 8.240 nan 0.000 0.508 116 G N 0.912 109.705 108.800 -0.011 0.000 2.527 116 G HA2 0.183 4.143 3.960 -0.000 0.000 0.279 116 G HA3 0.183 4.143 3.960 -0.000 0.000 0.279 116 G C 0.838 175.728 174.900 -0.017 0.000 1.374 116 G CA -0.411 44.682 45.100 -0.011 0.000 1.053 116 G HN 0.446 nan 8.290 nan 0.000 0.539 117 R N -0.994 119.499 120.500 -0.012 0.000 2.140 117 R HA -0.115 4.225 4.340 -0.000 0.000 0.250 117 R C 1.157 177.458 176.300 0.001 0.000 1.150 117 R CA 2.188 58.282 56.100 -0.010 0.000 0.966 117 R CB 0.031 30.329 30.300 -0.004 0.000 0.869 117 R HN 0.506 nan 8.270 nan 0.000 0.445 118 D N -1.064 119.348 120.400 0.021 0.000 2.440 118 D HA 0.107 4.747 4.640 -0.000 0.000 0.216 118 D C 0.001 176.336 176.300 0.059 0.000 1.150 118 D CA 0.172 54.202 54.000 0.050 0.000 0.832 118 D CB 0.669 41.517 40.800 0.080 0.000 0.992 118 D HN 0.250 nan 8.370 nan 0.000 0.502 119 G N 2.413 111.219 108.800 0.009 0.000 2.378 119 G HA2 0.171 4.131 3.960 -0.000 0.000 0.255 119 G HA3 0.171 4.131 3.960 -0.000 0.000 0.255 119 G C -1.417 173.406 174.900 -0.128 0.000 1.270 119 G CA -0.798 44.274 45.100 -0.046 0.000 0.876 119 G HN -0.064 nan 8.290 nan 0.000 0.521 120 P HA -0.025 nan 4.420 nan 0.000 0.229 120 P C 0.711 177.869 177.300 -0.237 0.000 1.160 120 P CA 0.736 63.641 63.100 -0.325 0.000 0.777 120 P CB 0.503 31.830 31.700 -0.621 0.000 0.814 121 D N -0.749 119.557 120.400 -0.156 0.000 2.363 121 D HA -0.031 4.609 4.640 -0.000 0.000 0.226 121 D C 0.515 176.795 176.300 -0.034 0.000 1.020 121 D CA 0.359 54.339 54.000 -0.034 0.000 0.892 121 D CB -0.308 40.585 40.800 0.155 0.000 0.900 121 D HN 0.123 nan 8.370 nan 0.000 0.531 122 N N 1.734 120.391 118.700 -0.072 0.000 2.420 122 N HA 0.020 4.760 4.740 -0.000 0.000 0.262 122 N C -1.737 173.721 175.510 -0.086 0.000 1.144 122 N CA -1.657 51.340 53.050 -0.087 0.000 0.952 122 N CB 1.717 40.159 38.487 -0.075 0.000 1.081 122 N HN -0.189 nan 8.380 nan 0.000 0.480 123 P HA -0.154 nan 4.420 nan 0.000 0.216 123 P C 0.729 177.990 177.300 -0.065 0.000 1.150 123 P CA 1.480 64.533 63.100 -0.079 0.000 0.843 123 P CB 0.121 31.769 31.700 -0.086 0.000 0.787 124 A N -0.650 122.132 122.820 -0.064 0.000 2.024 124 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 124 A C 1.789 179.349 177.584 -0.039 0.000 1.164 124 A CA 1.895 53.903 52.037 -0.050 0.000 0.643 124 A CB -1.574 17.397 19.000 -0.049 0.000 0.806 124 A HN 0.319 nan 8.150 nan 0.000 0.451 125 N N -1.367 117.307 118.700 -0.043 0.000 2.336 125 N HA 0.393 5.133 4.740 -0.000 0.000 0.189 125 N C 0.696 176.187 175.510 -0.032 0.000 1.113 125 N CA 0.324 53.355 53.050 -0.031 0.000 0.858 125 N CB 0.471 38.938 38.487 -0.033 0.000 0.970 125 N HN 0.633 nan 8.380 nan 0.000 0.471 126 G N 0.991 109.765 108.800 -0.043 0.000 2.352 126 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.324 126 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.324 126 G C -2.887 171.976 174.900 -0.062 0.000 1.249 126 G CA -1.051 44.024 45.100 -0.042 0.000 1.053 126 G HN -0.046 nan 8.290 nan 0.000 0.492 127 P HA 0.423 nan 4.420 nan 0.000 0.276 127 P C 0.003 177.224 177.300 -0.133 0.000 1.252 127 P CA -0.389 62.663 63.100 -0.080 0.000 0.802 127 P CB 0.567 32.229 31.700 -0.063 0.000 1.035 128 R N 1.174 121.595 120.500 -0.133 0.000 2.734 128 R HA 0.159 4.499 4.340 -0.000 0.000 0.266 128 R C -1.712 174.378 176.300 -0.350 0.000 1.044 128 R CA -1.113 54.871 56.100 -0.192 0.000 1.128 128 R CB -0.713 29.530 30.300 -0.095 0.000 1.010 128 R HN 0.460 nan 8.270 nan 0.000 0.461 129 P HA -0.050 nan 4.420 nan 0.000 0.267 129 P C -0.606 176.234 177.300 -0.768 0.000 1.205 129 P CA 0.098 62.509 63.100 -1.149 0.000 0.765 129 P CB 0.588 31.276 31.700 -1.688 0.000 0.828 130 L N 5.833 126.751 121.223 -0.509 0.000 2.312 130 L HA 0.242 4.582 4.340 -0.000 0.000 0.287 130 L C -0.433 176.382 176.870 -0.090 0.000 1.091 130 L CA -0.599 54.137 54.840 -0.175 0.000 0.846 130 L CB -0.916 41.126 42.059 -0.028 0.000 1.219 130 L HN 0.344 nan 8.230 nan 0.000 0.439 131 Y N 3.722 124.067 120.300 0.076 0.000 2.346 131 Y HA 0.122 4.672 4.550 -0.000 0.000 0.330 131 Y C 0.793 176.772 175.900 0.131 0.000 1.178 131 Y CA -0.066 58.120 58.100 0.144 0.000 1.331 131 Y CB 0.764 39.296 38.460 0.121 0.000 1.253 131 Y HN 0.582 nan 8.280 nan 0.000 0.529 132 N N 1.015 119.901 118.700 0.309 0.000 2.498 132 N HA 0.541 5.281 4.740 -0.000 0.000 0.287 132 N C -1.551 174.079 175.510 0.201 0.000 1.097 132 N CA -0.529 52.647 53.050 0.209 0.000 0.973 132 N CB 1.691 40.277 38.487 0.165 0.000 1.153 132 N HN 0.270 nan 8.380 nan 0.000 0.472 133 V N 1.218 121.233 119.914 0.169 0.000 2.876 133 V HA 0.157 4.277 4.120 -0.000 0.000 0.312 133 V C 0.772 176.966 176.094 0.167 0.000 1.085 133 V CA -0.523 61.888 62.300 0.185 0.000 0.945 133 V CB 1.946 33.889 31.823 0.200 0.000 1.017 133 V HN 0.852 nan 8.190 nan 0.000 0.428 134 E N 3.994 124.316 120.200 0.203 0.000 2.015 134 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 134 E C 0.405 177.029 176.600 0.039 0.000 0.991 134 E CA 1.335 57.809 56.400 0.122 0.000 0.802 134 E CB 0.222 30.004 29.700 0.136 0.000 0.759 134 E HN 0.704 nan 8.360 nan 0.000 0.447 135 K N -1.380 119.007 120.400 -0.021 0.000 2.439 135 K HA 0.258 4.578 4.320 -0.000 0.000 0.260 135 K C -0.210 176.318 176.600 -0.120 0.000 1.032 135 K CA -0.672 55.510 56.287 -0.175 0.000 0.882 135 K CB 1.167 33.450 32.500 -0.362 0.000 1.420 135 K HN -0.264 nan 8.250 nan 0.000 0.455 136 D N -0.238 120.093 120.400 -0.115 0.000 2.327 136 D HA 0.131 4.771 4.640 -0.000 0.000 0.205 136 D C -0.163 176.131 176.300 -0.011 0.000 0.989 136 D CA 0.616 54.606 54.000 -0.018 0.000 0.873 136 D CB 0.602 41.392 40.800 -0.016 0.000 0.955 136 D HN 0.578 nan 8.370 nan 0.000 0.515 137 A N 0.249 122.981 122.820 -0.147 0.000 2.374 137 A HA 0.579 4.899 4.320 -0.000 0.000 0.305 137 A C -1.645 175.788 177.584 -0.252 0.000 1.053 137 A CA -0.580 51.407 52.037 -0.082 0.000 0.726 137 A CB 0.998 19.960 19.000 -0.064 0.000 1.229 137 A HN -0.060 nan 8.150 nan 0.000 0.431 138 Y N 0.973 121.251 120.300 -0.037 0.000 2.364 138 Y HA 0.558 5.108 4.550 0.000 0.000 0.340 138 Y C 0.228 176.106 175.900 -0.037 0.000 0.975 138 Y CA -0.820 57.261 58.100 -0.033 0.000 1.089 138 Y CB 2.349 40.788 38.460 -0.036 0.000 1.192 138 Y HN 0.785 nan 8.280 nan 0.000 0.454 139 V N 2.620 122.585 119.914 0.085 0.000 2.709 139 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 139 V C -1.005 175.109 176.094 0.033 0.000 1.062 139 V CA -1.260 61.064 62.300 0.041 0.000 0.901 139 V CB 1.729 33.556 31.823 0.006 0.000 1.003 139 V HN 0.665 nan 8.190 nan 0.000 0.425 140 L N 5.192 126.425 121.223 0.016 0.000 2.584 140 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 140 L C 0.824 177.694 176.870 -0.000 0.000 1.195 140 L CA 1.319 56.161 54.840 0.005 0.000 0.920 140 L CB 0.180 42.230 42.059 -0.015 0.000 1.173 140 L HN 1.158 nan 8.230 nan 0.000 0.489 141 A N 4.947 127.769 122.820 0.003 0.000 2.322 141 A HA 0.289 4.609 4.320 -0.000 0.000 0.269 141 A C 0.210 177.790 177.584 -0.006 0.000 1.094 141 A CA -0.582 51.454 52.037 -0.002 0.000 0.807 141 A CB 0.051 19.052 19.000 0.001 0.000 1.047 141 A HN 0.775 nan 8.150 nan 0.000 0.487 142 E N -0.077 120.118 120.200 -0.008 0.000 2.502 142 E HA 0.227 4.577 4.350 -0.000 0.000 0.261 142 E C 1.289 177.884 176.600 -0.007 0.000 0.974 142 E CA 1.347 57.741 56.400 -0.009 0.000 0.936 142 E CB 0.181 29.876 29.700 -0.009 0.000 0.926 142 E HN 1.284 nan 8.360 nan 0.000 0.459 143 G N 2.889 111.684 108.800 -0.008 0.000 2.212 143 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.266 143 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.266 143 G C 0.187 175.084 174.900 -0.005 0.000 0.978 143 G CA 0.089 45.185 45.100 -0.007 0.000 0.632 143 G HN 0.447 nan 8.290 nan 0.000 0.537 144 Q N -0.143 119.654 119.800 -0.005 0.000 2.230 144 Q HA 0.495 4.835 4.340 -0.000 0.000 0.253 144 Q C 0.560 176.555 176.000 -0.008 0.000 0.919 144 Q CA -0.550 55.251 55.803 -0.004 0.000 0.908 144 Q CB 1.275 30.014 28.738 0.001 0.000 1.245 144 Q HN 0.267 nan 8.270 nan 0.000 0.437 145 N N 0.513 119.209 118.700 -0.008 0.000 2.220 145 N HA 0.064 4.804 4.740 -0.000 0.000 0.195 145 N C -0.465 175.038 175.510 -0.013 0.000 1.123 145 N CA 0.215 53.257 53.050 -0.013 0.000 0.874 145 N CB 1.035 39.516 38.487 -0.010 0.000 0.995 145 N HN 0.498 nan 8.380 nan 0.000 0.498 146 E N 0.163 120.360 120.200 -0.006 0.000 2.312 146 E HA 0.433 4.783 4.350 -0.000 0.000 0.267 146 E C -1.631 174.971 176.600 0.004 0.000 0.894 146 E CA -0.661 55.737 56.400 -0.003 0.000 0.773 146 E CB 1.815 31.516 29.700 0.001 0.000 1.241 146 E HN -0.156 nan 8.360 nan 0.000 0.432 147 L N 3.246 124.471 121.223 0.004 0.000 2.516 147 L HA 0.376 4.716 4.340 -0.000 0.000 0.267 147 L C -1.622 175.253 176.870 0.007 0.000 0.957 147 L CA -0.354 54.495 54.840 0.015 0.000 0.860 147 L CB 1.746 43.811 42.059 0.010 0.000 1.265 147 L HN 0.697 nan 8.230 nan 0.000 0.403 148 Q N 3.841 123.648 119.800 0.012 0.000 2.337 148 Q HA 0.567 4.907 4.340 -0.000 0.000 0.266 148 Q C -1.188 174.777 176.000 -0.060 0.000 1.023 148 Q CA -0.753 55.045 55.803 -0.009 0.000 0.829 148 Q CB 3.421 32.161 28.738 0.003 0.000 1.306 148 Q HN 0.446 nan 8.270 nan 0.000 0.449 149 V N 3.986 123.830 119.914 -0.117 0.000 2.380 149 V HA 0.305 4.425 4.120 -0.000 0.000 0.272 149 V C -2.229 173.772 176.094 -0.155 0.000 1.011 149 V CA -1.334 60.768 62.300 -0.331 0.000 0.826 149 V CB 0.963 32.441 31.823 -0.575 0.000 1.040 149 V HN 0.646 nan 8.190 nan 0.000 0.441 153 Y N 2.034 122.546 120.300 0.353 0.000 2.350 153 Y HA 0.632 5.182 4.550 -0.000 0.000 0.338 153 Y C -0.606 175.431 175.900 0.229 0.000 0.961 153 Y CA -0.501 57.694 58.100 0.157 0.000 1.100 153 Y CB 1.626 40.002 38.460 -0.140 0.000 1.179 153 Y HN 0.659 nan 8.280 nan 0.000 0.454 154 T N 6.155 120.472 114.554 -0.395 0.000 2.749 154 T HA 0.152 4.502 4.350 -0.000 0.000 0.287 154 T C -0.674 173.592 174.700 -0.723 0.000 0.970 154 T CA -0.589 61.273 62.100 -0.396 0.000 0.980 154 T CB 0.518 69.286 68.868 -0.166 0.000 0.924 154 T HN 0.572 nan 8.240 nan 0.000 0.456 155 D N 1.886 122.012 120.400 -0.457 0.000 2.406 155 D HA 0.109 4.749 4.640 -0.000 0.000 0.234 155 D C 1.293 177.514 176.300 -0.133 0.000 1.196 155 D CA -0.118 53.754 54.000 -0.213 0.000 0.881 155 D CB 0.651 41.504 40.800 0.088 0.000 1.205 155 D HN 0.605 nan 8.370 nan 0.000 0.453 156 A N 2.094 124.890 122.820 -0.039 0.000 2.186 156 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 156 A C 1.544 179.122 177.584 -0.010 0.000 1.159 156 A CA 1.853 53.882 52.037 -0.014 0.000 0.680 156 A CB -0.177 18.834 19.000 0.018 0.000 0.787 156 A HN 0.480 nan 8.150 nan 0.000 0.467 157 A N -2.568 120.250 122.820 -0.003 0.000 2.470 157 A HA 0.482 4.802 4.320 -0.000 0.000 0.251 157 A C 1.556 179.129 177.584 -0.019 0.000 1.245 157 A CA 0.935 52.971 52.037 -0.002 0.000 0.932 157 A CB -0.374 18.636 19.000 0.018 0.000 1.037 157 A HN 1.755 nan 8.150 nan 0.000 0.522 158 G N 0.009 108.784 108.800 -0.041 0.000 2.175 158 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 158 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 158 G C -0.170 174.682 174.900 -0.080 0.000 0.982 158 G CA 0.000 45.066 45.100 -0.057 0.000 0.641 158 G HN 0.490 nan 8.290 nan 0.000 0.527 159 N N 0.926 119.576 118.700 -0.083 0.000 2.518 159 N HA 0.424 5.164 4.740 -0.000 0.000 0.266 159 N C -0.345 175.007 175.510 -0.263 0.000 1.196 159 N CA 0.639 53.572 53.050 -0.195 0.000 0.947 159 N CB 1.035 39.393 38.487 -0.214 0.000 1.098 159 N HN 0.138 nan 8.380 nan 0.000 0.450 160 T N 2.368 116.705 114.554 -0.361 0.000 2.791 160 T HA 0.437 4.787 4.350 -0.000 0.000 0.288 160 T C -0.586 173.956 174.700 -0.264 0.000 0.999 160 T CA -0.406 61.578 62.100 -0.193 0.000 0.952 160 T CB -0.021 68.801 68.868 -0.077 0.000 0.938 160 T HN 0.177 nan 8.240 nan 0.000 0.444 161 F N 2.088 122.148 119.950 0.184 0.000 2.411 161 F HA 0.476 5.003 4.527 -0.000 0.000 0.352 161 F C 0.947 176.958 175.800 0.352 0.000 1.123 161 F CA -0.812 57.367 58.000 0.300 0.000 1.044 161 F CB 1.501 40.752 39.000 0.418 0.000 1.135 161 F HN 0.301 nan 8.300 nan 0.000 0.461 162 T N 3.403 118.186 114.554 0.382 0.000 2.792 162 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 162 T C -0.672 174.069 174.700 0.068 0.000 0.990 162 T CA -0.928 61.304 62.100 0.221 0.000 0.960 162 T CB 1.351 70.285 68.868 0.110 0.000 0.939 162 T HN 0.456 nan 8.240 nan 0.000 0.439 163 K N 2.561 122.850 120.400 -0.185 0.000 2.307 163 K HA 0.548 4.868 4.320 -0.000 0.000 0.263 163 K C -1.002 175.318 176.600 -0.467 0.000 0.973 163 K CA -0.491 55.440 56.287 -0.594 0.000 0.846 163 K CB 0.858 32.778 32.500 -0.967 0.000 1.100 163 K HN 0.555 nan 8.250 nan 0.000 0.438 164 T N 4.085 118.355 114.554 -0.474 0.000 2.812 164 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 164 T C -0.780 173.691 174.700 -0.382 0.000 0.990 164 T CA -0.509 61.416 62.100 -0.292 0.000 0.960 164 T CB 0.269 69.045 68.868 -0.154 0.000 0.948 164 T HN 0.265 nan 8.240 nan 0.000 0.438 165 F N 2.052 121.883 119.950 -0.198 0.000 2.411 165 F HA 0.515 5.042 4.527 -0.000 0.000 0.350 165 F C 0.212 175.942 175.800 -0.116 0.000 1.114 165 F CA -0.823 57.087 58.000 -0.150 0.000 1.135 165 F CB 1.124 40.022 39.000 -0.171 0.000 1.120 165 F HN 0.193 nan 8.300 nan 0.000 0.495 166 V N 5.781 125.733 119.914 0.064 0.000 2.376 166 V HA 0.454 4.574 4.120 -0.000 0.000 0.287 166 V C -0.449 175.665 176.094 0.032 0.000 1.015 166 V CA -0.615 61.703 62.300 0.030 0.000 0.834 166 V CB 1.249 33.077 31.823 0.008 0.000 1.001 166 V HN 0.491 nan 8.190 nan 0.000 0.428 167 L N 4.893 126.123 121.223 0.011 0.000 2.333 167 L HA 0.706 5.046 4.340 -0.000 0.000 0.269 167 L C -0.046 176.807 176.870 -0.029 0.000 1.010 167 L CA -0.308 54.522 54.840 -0.017 0.000 0.818 167 L CB 2.063 44.101 42.059 -0.036 0.000 1.306 167 L HN 0.494 nan 8.230 nan 0.000 0.430 168 K N 0.639 121.007 120.400 -0.052 0.000 2.435 168 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 168 K C -0.979 175.571 176.600 -0.083 0.000 0.954 168 K CA -1.121 55.136 56.287 -0.050 0.000 0.820 168 K CB 2.458 34.941 32.500 -0.030 0.000 1.292 168 K HN 0.429 nan 8.250 nan 0.000 0.436 169 R N 0.384 120.845 120.500 -0.066 0.000 2.522 169 R HA 0.017 4.357 4.340 -0.000 0.000 0.284 169 R C 0.571 176.808 176.300 -0.105 0.000 1.032 169 R CA 1.562 57.615 56.100 -0.079 0.000 1.049 169 R CB -0.165 30.104 30.300 -0.050 0.000 0.956 169 R HN 0.879 nan 8.270 nan 0.000 0.422 170 G N 3.245 111.949 108.800 -0.159 0.000 2.233 170 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.270 170 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.270 170 G C -0.403 174.338 174.900 -0.266 0.000 1.011 170 G CA 0.622 45.602 45.100 -0.200 0.000 0.762 170 G HN 0.736 nan 8.290 nan 0.000 0.511 171 D N -1.162 119.048 120.400 -0.316 0.000 2.391 171 D HA 0.508 5.148 4.640 -0.000 0.000 0.245 171 D C 0.630 176.668 176.300 -0.437 0.000 1.069 171 D CA -0.833 53.022 54.000 -0.242 0.000 0.831 171 D CB 0.773 41.509 40.800 -0.105 0.000 1.204 171 D HN 0.121 nan 8.370 nan 0.000 0.503 172 Y N 1.087 121.177 120.300 -0.349 0.000 2.466 172 Y HA 0.306 4.856 4.550 -0.000 0.000 0.272 172 Y C 1.122 176.582 175.900 -0.734 0.000 1.169 172 Y CA -0.250 57.435 58.100 -0.691 0.000 1.285 172 Y CB 0.618 38.371 38.460 -1.179 0.000 1.078 172 Y HN 0.379 nan 8.280 nan 0.000 0.523 173 A N 1.003 123.691 122.820 -0.220 0.000 2.279 173 A HA 0.532 4.852 4.320 -0.000 0.000 0.306 173 A C -0.566 177.018 177.584 -0.001 0.000 1.300 173 A CA -0.359 51.691 52.037 0.021 0.000 0.925 173 A CB -0.110 19.034 19.000 0.241 0.000 1.152 173 A HN 0.035 nan 8.150 nan 0.000 0.544 174 V N 4.765 124.676 119.914 -0.005 0.000 2.333 174 V HA 0.123 4.243 4.120 -0.000 0.000 0.274 174 V C 0.368 176.518 176.094 0.092 0.000 1.028 174 V CA -0.605 61.715 62.300 0.034 0.000 0.851 174 V CB 0.642 32.487 31.823 0.037 0.000 1.000 174 V HN 0.957 nan 8.190 nan 0.000 0.456 175 N N 2.990 121.744 118.700 0.090 0.000 2.518 175 N HA 0.419 5.159 4.740 -0.000 0.000 0.266 175 N C -0.878 174.639 175.510 0.012 0.000 1.196 175 N CA -0.333 52.775 53.050 0.095 0.000 0.947 175 N CB 1.507 40.040 38.487 0.078 0.000 1.098 175 N HN 0.433 nan 8.380 nan 0.000 0.450 176 V N 2.938 122.849 119.914 -0.004 0.000 2.380 176 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 176 V C -0.801 175.169 176.094 -0.206 0.000 1.015 176 V CA -0.874 61.278 62.300 -0.247 0.000 0.834 176 V CB 0.969 32.720 31.823 -0.120 0.000 1.009 176 V HN 0.679 nan 8.190 nan 0.000 0.428 177 N N 3.668 122.178 118.700 -0.316 0.000 2.314 177 N HA 0.567 5.307 4.740 -0.000 0.000 0.294 177 N C -1.327 174.031 175.510 -0.254 0.000 1.029 177 N CA -0.436 52.521 53.050 -0.156 0.000 0.845 177 N CB 2.217 40.661 38.487 -0.071 0.000 1.321 177 N HN 0.484 nan 8.380 nan 0.000 0.481 178 Y N 0.489 120.760 120.300 -0.048 0.000 2.387 178 Y HA 0.376 4.926 4.550 -0.000 0.000 0.336 178 Y C 0.271 176.186 175.900 0.026 0.000 1.067 178 Y CA -0.627 57.471 58.100 -0.003 0.000 1.114 178 Y CB 1.512 39.992 38.460 0.034 0.000 1.208 178 Y HN 0.364 nan 8.280 nan 0.000 0.458 179 N N 1.001 119.820 118.700 0.199 0.000 2.321 179 N HA 0.644 5.384 4.740 -0.000 0.000 0.299 179 N C -1.798 173.778 175.510 0.109 0.000 1.048 179 N CA -0.646 52.476 53.050 0.119 0.000 0.836 179 N CB 1.950 40.475 38.487 0.063 0.000 1.269 179 N HN 0.205 nan 8.380 nan 0.000 0.486 180 V N 2.288 122.216 119.914 0.024 0.000 2.376 180 V HA 0.285 4.405 4.120 -0.000 0.000 0.287 180 V C -0.467 175.528 176.094 -0.165 0.000 1.015 180 V CA -0.637 61.583 62.300 -0.135 0.000 0.834 180 V CB 1.270 33.037 31.823 -0.093 0.000 1.001 180 V HN 0.631 nan 8.190 nan 0.000 0.428 181 Q N 3.592 123.252 119.800 -0.233 0.000 2.322 181 Q HA 0.339 4.679 4.340 -0.000 0.000 0.256 181 Q C -0.079 175.796 176.000 -0.209 0.000 0.960 181 Q CA 0.021 55.724 55.803 -0.167 0.000 0.934 181 Q CB 0.800 29.462 28.738 -0.127 0.000 1.200 181 Q HN 0.682 nan 8.270 nan 0.000 0.435 182 N N 1.624 120.243 118.700 -0.136 0.000 2.422 182 N HA 0.355 5.095 4.740 -0.000 0.000 0.266 182 N C -0.882 174.583 175.510 -0.076 0.000 1.007 182 N CA -0.136 52.848 53.050 -0.110 0.000 0.941 182 N CB 1.507 39.953 38.487 -0.070 0.000 1.115 182 N HN 0.628 nan 8.380 nan 0.000 0.492 183 A N 2.206 124.983 122.820 -0.072 0.000 2.470 183 A HA 0.435 4.755 4.320 -0.000 0.000 0.251 183 A C 0.841 178.405 177.584 -0.032 0.000 1.245 183 A CA 0.047 52.055 52.037 -0.049 0.000 0.932 183 A CB -0.132 18.837 19.000 -0.052 0.000 1.037 183 A HN 0.612 nan 8.150 nan 0.000 0.522 184 G N -1.268 107.516 108.800 -0.027 0.000 2.753 184 G HA2 0.475 4.435 3.960 -0.000 0.000 0.285 184 G HA3 0.475 4.435 3.960 -0.000 0.000 0.285 184 G C 0.171 175.065 174.900 -0.011 0.000 1.344 184 G CA -0.177 44.915 45.100 -0.015 0.000 1.050 184 G HN 0.041 nan 8.290 nan 0.000 0.532 185 E N -0.521 119.676 120.200 -0.006 0.000 2.472 185 E HA 0.122 4.472 4.350 -0.000 0.000 0.196 185 E C 0.255 176.854 176.600 -0.002 0.000 1.033 185 E CA 0.438 56.836 56.400 -0.004 0.000 0.886 185 E CB 0.683 30.381 29.700 -0.003 0.000 0.944 185 E HN 0.237 nan 8.360 nan 0.000 0.492 186 K N 1.744 122.144 120.400 0.000 0.000 2.316 186 K HA 0.348 4.668 4.320 -0.000 0.000 0.251 186 K C -2.639 173.964 176.600 0.004 0.000 0.934 186 K CA -2.174 54.115 56.287 0.003 0.000 0.802 186 K CB 2.344 34.848 32.500 0.007 0.000 1.171 186 K HN -0.152 nan 8.250 nan 0.000 0.426 187 P HA 0.073 nan 4.420 nan 0.000 0.268 187 P C -0.723 176.587 177.300 0.016 0.000 1.205 187 P CA -0.004 63.100 63.100 0.007 0.000 0.771 187 P CB 0.558 32.262 31.700 0.007 0.000 0.858 188 L N 2.188 123.423 121.223 0.021 0.000 2.264 188 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 188 L C 1.008 177.903 176.870 0.041 0.000 1.044 188 L CA -0.425 54.440 54.840 0.042 0.000 0.807 188 L CB 0.864 42.959 42.059 0.060 0.000 1.192 188 L HN 0.383 nan 8.230 nan 0.000 0.425 189 E N 4.435 124.658 120.200 0.039 0.000 2.167 189 E HA 0.506 4.856 4.350 -0.000 0.000 0.284 189 E C -1.125 175.497 176.600 0.037 0.000 1.016 189 E CA -0.384 56.035 56.400 0.030 0.000 0.817 189 E CB 0.978 30.688 29.700 0.018 0.000 1.080 189 E HN 0.464 nan 8.360 nan 0.000 0.397 190 I N 2.818 123.410 120.570 0.036 0.000 2.582 190 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 190 I C -0.741 175.386 176.117 0.017 0.000 1.066 190 I CA -0.621 60.698 61.300 0.032 0.000 1.053 190 I CB 2.366 40.398 38.000 0.053 0.000 1.241 190 I HN 0.374 nan 8.210 nan 0.000 0.421 191 S N 3.198 118.901 115.700 0.006 0.000 2.519 191 S HA 0.454 4.924 4.470 -0.000 0.000 0.309 191 S C -0.355 174.243 174.600 -0.004 0.000 1.100 191 S CA -0.772 57.437 58.200 0.016 0.000 1.059 191 S CB 1.687 64.900 63.200 0.021 0.000 1.008 191 S HN 0.670 nan 8.310 nan 0.000 0.478 192 S N 2.538 118.230 115.700 -0.013 0.000 2.586 192 S HA 0.789 5.259 4.470 -0.000 0.000 0.274 192 S C -0.424 174.115 174.600 -0.103 0.000 1.281 192 S CA -0.752 57.380 58.200 -0.113 0.000 1.035 192 S CB 0.145 63.298 63.200 -0.079 0.000 0.962 192 S HN 0.657 nan 8.310 nan 0.000 0.512 193 F N -0.942 118.767 119.950 -0.403 0.000 2.577 193 F HA 0.933 5.460 4.527 -0.000 0.000 0.318 193 F C -0.138 175.074 175.800 -0.979 0.000 1.065 193 F CA -0.995 56.563 58.000 -0.736 0.000 0.929 193 F CB 1.256 40.007 39.000 -0.415 0.000 1.237 193 F HN 0.821 nan 8.300 nan 0.000 0.468 194 G N 1.576 109.530 108.800 -1.410 0.000 2.590 194 G HA2 0.530 4.490 3.960 -0.000 0.000 0.310 194 G HA3 0.530 4.490 3.960 -0.000 0.000 0.310 194 G C -2.364 172.192 174.900 -0.574 0.000 1.347 194 G CA -0.790 43.429 45.100 -1.468 0.000 0.963 194 G HN 0.954 nan 8.290 nan 0.000 0.494 195 Q N 1.540 121.288 119.800 -0.087 0.000 2.372 195 Q HA 0.644 4.984 4.340 -0.000 0.000 0.273 195 Q C -1.469 174.847 176.000 0.527 0.000 1.078 195 Q CA -0.754 55.207 55.803 0.262 0.000 0.806 195 Q CB 2.134 31.056 28.738 0.308 0.000 1.332 195 Q HN 0.494 nan 8.270 nan 0.000 0.435 196 L N 3.666 125.131 121.223 0.402 0.000 2.322 196 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 196 L C -0.804 176.195 176.870 0.215 0.000 1.014 196 L CA -0.684 54.366 54.840 0.349 0.000 0.815 196 L CB 1.579 43.838 42.059 0.333 0.000 1.247 196 L HN 0.601 nan 8.230 nan 0.000 0.421 197 K N 2.912 123.432 120.400 0.200 0.000 2.422 197 K HA 0.744 5.064 4.320 -0.000 0.000 0.251 197 K C -1.386 175.220 176.600 0.010 0.000 0.933 197 K CA -0.882 55.442 56.287 0.061 0.000 0.798 197 K CB 2.799 35.324 32.500 0.042 0.000 1.238 197 K HN 0.546 nan 8.250 nan 0.000 0.428 198 Q N 1.603 121.288 119.800 -0.192 0.000 2.353 198 Q HA 0.266 4.606 4.340 -0.000 0.000 0.275 198 Q C -1.268 174.524 176.000 -0.347 0.000 1.029 198 Q CA -0.717 54.885 55.803 -0.334 0.000 0.848 198 Q CB 2.396 30.828 28.738 -0.510 0.000 1.390 198 Q HN 0.848 nan 8.270 nan 0.000 0.401 199 S N 3.199 118.711 115.700 -0.314 0.000 2.558 199 S HA 0.009 4.479 4.470 -0.000 0.000 0.293 199 S C 1.295 175.843 174.600 -0.088 0.000 1.292 199 S CA 0.101 58.220 58.200 -0.135 0.000 1.063 199 S CB 0.220 63.438 63.200 0.030 0.000 0.831 199 S HN 0.585 nan 8.310 nan 0.000 0.499 200 I N 1.639 122.153 120.570 -0.094 0.000 2.163 200 I HA -0.110 4.060 4.170 -0.000 0.000 0.240 200 I C 1.664 177.862 176.117 0.135 0.000 1.081 200 I CA 1.004 62.275 61.300 -0.049 0.000 1.353 200 I CB -0.332 37.646 38.000 -0.036 0.000 1.054 200 I HN 0.681 nan 8.210 nan 0.000 0.407 201 T N 1.363 115.983 114.554 0.109 0.000 2.795 201 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 201 T C -0.265 174.524 174.700 0.148 0.000 0.980 201 T CA -0.882 61.289 62.100 0.118 0.000 1.012 201 T CB 1.052 69.967 68.868 0.079 0.000 0.936 201 T HN 0.185 nan 8.240 nan 0.000 0.457 202 L N 1.781 123.070 121.223 0.110 0.000 2.439 202 L HA 0.725 5.065 4.340 -0.000 0.000 0.261 202 L C -2.105 174.751 176.870 -0.023 0.000 1.153 202 L CA -2.204 52.645 54.840 0.014 0.000 0.808 202 L CB -0.313 41.643 42.059 -0.172 0.000 1.126 202 L HN 0.389 nan 8.230 nan 0.000 0.460 203 P HA 0.331 nan 4.420 nan 0.000 0.272 203 P C -2.545 174.722 177.300 -0.055 0.000 1.223 203 P CA -1.052 62.021 63.100 -0.045 0.000 0.784 203 P CB -0.375 31.293 31.700 -0.055 0.000 0.923 204 P HA 0.134 nan 4.420 nan 0.000 0.268 204 P C -0.153 177.153 177.300 0.010 0.000 1.205 204 P CA 0.280 63.387 63.100 0.011 0.000 0.771 204 P CB 0.153 31.863 31.700 0.017 0.000 0.858 205 H N 1.669 120.713 119.070 -0.043 0.000 2.607 205 H HA 0.548 5.104 4.556 -0.000 0.000 0.367 205 H C 0.199 175.516 175.328 -0.019 0.000 1.181 205 H CA 0.067 56.090 56.048 -0.041 0.000 1.402 205 H CB 0.353 30.098 29.762 -0.029 0.000 1.474 205 H HN 0.305 nan 8.280 nan 0.000 0.596 218 F N 4.240 123.622 119.950 -0.947 0.000 2.385 218 F HA 0.854 5.381 4.527 -0.000 0.000 0.360 218 F C -0.302 175.079 175.800 -0.698 0.000 1.122 218 F CA -0.746 56.453 58.000 -1.335 0.000 1.090 218 F CB 0.766 38.497 39.000 -2.115 0.000 1.150 218 F HN 0.265 nan 8.300 nan 0.000 0.472 219 R N 4.455 124.284 120.500 -1.118 0.000 2.678 219 R HA 0.585 4.925 4.340 -0.000 0.000 0.267 219 R C -1.083 174.568 176.300 -1.081 0.000 1.173 219 R CA -0.373 55.157 56.100 -0.950 0.000 1.061 219 R CB 1.282 31.243 30.300 -0.565 0.000 1.262 219 R HN 1.027 nan 8.270 nan 0.000 0.427 220 G N 1.303 109.400 108.800 -1.171 0.000 2.348 220 G HA2 0.563 4.523 3.960 -0.000 0.000 0.296 220 G HA3 0.563 4.523 3.960 -0.000 0.000 0.296 220 G C -1.882 172.718 174.900 -0.500 0.000 1.258 220 G CA -0.126 44.263 45.100 -1.184 0.000 0.868 220 G HN 0.679 nan 8.290 nan 0.000 0.488 221 A N -1.321 121.447 122.820 -0.086 0.000 2.313 221 A HA 1.126 5.446 4.320 -0.000 0.000 0.323 221 A C 0.098 177.743 177.584 0.100 0.000 1.133 221 A CA 0.331 52.461 52.037 0.155 0.000 0.847 221 A CB 1.499 20.695 19.000 0.327 0.000 1.308 221 A HN 2.565 nan 8.150 nan 0.000 0.475 222 A N -0.636 122.253 122.820 0.116 0.000 2.601 222 A HA 0.817 5.137 4.320 -0.000 0.000 0.291 222 A C -1.280 176.301 177.584 -0.005 0.000 1.075 222 A CA -0.167 51.827 52.037 -0.072 0.000 0.671 222 A CB 0.817 19.690 19.000 -0.211 0.000 1.277 222 A HN 2.235 nan 8.150 nan 0.000 0.417 223 Y N -1.731 118.290 120.300 -0.465 0.000 2.689 223 Y HA 0.861 5.411 4.550 -0.000 0.000 0.333 223 Y C -0.602 174.694 175.900 -1.006 0.000 1.208 223 Y CA -0.635 57.055 58.100 -0.684 0.000 1.055 223 Y CB 1.023 39.258 38.460 -0.375 0.000 1.304 223 Y HN 1.108 nan 8.280 nan 0.000 0.455 224 S N 0.919 115.999 115.700 -1.034 0.000 2.547 224 S HA 0.797 5.267 4.470 -0.000 0.000 0.281 224 S C -0.997 173.487 174.600 -0.194 0.000 1.118 224 S CA 0.142 57.862 58.200 -0.800 0.000 0.947 224 S CB 1.266 63.690 63.200 -1.294 0.000 1.053 224 S HN 1.311 nan 8.310 nan 0.000 0.482 225 T N 1.624 116.158 114.554 -0.033 0.000 2.887 225 T HA 0.657 5.007 4.350 -0.000 0.000 0.292 225 T C -2.529 172.189 174.700 0.030 0.000 1.087 225 T CA -1.748 60.365 62.100 0.023 0.000 1.009 225 T CB 1.222 70.101 68.868 0.019 0.000 1.203 225 T HN 0.276 nan 8.240 nan 0.000 0.518 226 P HA 0.098 nan 4.420 nan 0.000 0.228 226 P C 0.480 177.805 177.300 0.042 0.000 1.151 226 P CA 0.746 63.877 63.100 0.052 0.000 0.770 226 P CB 0.068 31.785 31.700 0.029 0.000 0.786 227 D N -1.264 119.148 120.400 0.021 0.000 2.366 227 D HA 0.187 4.827 4.640 -0.000 0.000 0.205 227 D C 0.616 176.924 176.300 0.013 0.000 1.022 227 D CA 0.400 54.411 54.000 0.019 0.000 0.868 227 D CB 0.399 41.206 40.800 0.013 0.000 0.953 227 D HN 0.037 nan 8.370 nan 0.000 0.514 228 A N 0.181 123.001 122.820 -0.001 0.000 2.457 228 A HA 0.628 4.948 4.320 -0.000 0.000 0.283 228 A C 0.885 178.410 177.584 -0.098 0.000 1.166 228 A CA -0.215 51.795 52.037 -0.045 0.000 0.740 228 A CB 1.458 20.424 19.000 -0.056 0.000 1.181 228 A HN -0.025 nan 8.150 nan 0.000 0.446 229 A N 1.693 124.441 122.820 -0.120 0.000 1.940 229 A HA 0.162 4.482 4.320 -0.000 0.000 0.219 229 A C 0.521 178.034 177.584 -0.118 0.000 1.176 229 A CA 1.858 53.743 52.037 -0.253 0.000 0.631 229 A CB -0.209 18.472 19.000 -0.531 0.000 0.814 229 A HN 1.548 nan 8.150 nan 0.000 0.446 230 Y N -2.356 117.777 120.300 -0.279 0.000 2.442 230 Y HA 0.495 5.045 4.550 -0.000 0.000 0.330 230 Y C -0.806 174.812 175.900 -0.469 0.000 1.100 230 Y CA -0.517 57.364 58.100 -0.366 0.000 1.034 230 Y CB 1.194 39.470 38.460 -0.305 0.000 1.285 230 Y HN 0.262 nan 8.280 nan 0.000 0.440 231 A N 3.947 126.124 122.820 -1.072 0.000 2.398 231 A HA 0.888 5.208 4.320 -0.000 0.000 0.301 231 A C -1.251 175.799 177.584 -0.890 0.000 1.041 231 A CA -0.234 51.281 52.037 -0.870 0.000 0.711 231 A CB 0.896 19.356 19.000 -0.900 0.000 1.240 231 A HN 1.171 nan 8.150 nan 0.000 0.420 232 A N 1.147 123.713 122.820 -0.423 0.000 2.340 232 A HA 0.659 4.979 4.320 -0.000 0.000 0.268 232 A C -1.041 176.554 177.584 0.018 0.000 1.100 232 A CA -0.110 51.819 52.037 -0.179 0.000 0.803 232 A CB 0.269 19.271 19.000 0.002 0.000 1.043 232 A HN 1.212 nan 8.150 nan 0.000 0.488 233 Y N 0.979 121.258 120.300 -0.035 0.000 2.331 233 Y HA 0.501 5.051 4.550 -0.000 0.000 0.326 233 Y C 0.227 176.163 175.900 0.061 0.000 1.020 233 Y CA -0.265 57.870 58.100 0.058 0.000 1.136 233 Y CB 1.416 39.964 38.460 0.147 0.000 1.157 233 Y HN 0.946 nan 8.280 nan 0.000 0.444 234 A N 4.541 127.298 122.820 -0.105 0.000 2.388 234 A HA 0.289 4.609 4.320 -0.000 0.000 0.257 234 A C 0.429 178.129 177.584 0.194 0.000 1.095 234 A CA -0.278 51.748 52.037 -0.019 0.000 0.791 234 A CB 0.145 19.101 19.000 -0.073 0.000 1.029 234 A HN 0.827 nan 8.150 nan 0.000 0.489 235 F N 0.743 120.694 119.950 0.002 0.000 2.154 235 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 235 F C 1.849 177.657 175.800 0.014 0.000 1.087 235 F CA 1.823 59.833 58.000 0.017 0.000 1.274 235 F CB -0.746 38.245 39.000 -0.015 0.000 1.009 235 F HN 0.620 nan 8.300 nan 0.000 0.485 236 D N -0.431 120.078 120.400 0.181 0.000 2.117 236 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 236 D C 2.237 178.572 176.300 0.059 0.000 0.987 236 D CA 1.860 55.916 54.000 0.093 0.000 0.829 236 D CB -0.575 40.256 40.800 0.052 0.000 0.961 236 D HN 0.206 nan 8.370 nan 0.000 0.460 237 T N 1.082 115.646 114.554 0.017 0.000 2.684 237 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 237 T C 2.259 177.020 174.700 0.103 0.000 1.036 237 T CA 0.788 62.874 62.100 -0.023 0.000 1.148 237 T CB -0.277 68.424 68.868 -0.278 0.000 0.863 237 T HN 0.191 nan 8.240 nan 0.000 0.436 238 I N 1.712 122.400 120.570 0.196 0.000 2.163 238 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 238 I C 3.010 179.184 176.117 0.095 0.000 1.085 238 I CA 1.244 62.660 61.300 0.193 0.000 1.347 238 I CB -0.605 37.501 38.000 0.176 0.000 1.044 238 I HN 0.203 nan 8.210 nan 0.000 0.408 239 A N 0.014 122.876 122.820 0.071 0.000 2.024 239 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 239 A C 1.596 179.202 177.584 0.037 0.000 1.164 239 A CA 1.710 53.771 52.037 0.040 0.000 0.643 239 A CB -0.477 18.547 19.000 0.040 0.000 0.806 239 A HN 0.399 nan 8.150 nan 0.000 0.451 240 D N 0.174 120.601 120.400 0.045 0.000 2.336 240 D HA 0.038 4.678 4.640 -0.000 0.000 0.228 240 D C -0.206 176.119 176.300 0.041 0.000 1.120 240 D CA -0.044 53.977 54.000 0.035 0.000 0.839 240 D CB -0.205 40.612 40.800 0.028 0.000 0.932 240 D HN 0.298 nan 8.370 nan 0.000 0.509 241 N N 1.616 120.346 118.700 0.050 0.000 2.725 241 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 241 N C -0.164 175.385 175.510 0.066 0.000 1.103 241 N CA 0.652 53.732 53.050 0.050 0.000 0.707 241 N CB -1.214 37.289 38.487 0.028 0.000 1.043 241 N HN 0.522 nan 8.380 nan 0.000 0.553 242 E N 0.702 120.961 120.200 0.098 0.000 2.103 242 E HA 0.207 4.557 4.350 -0.000 0.000 0.254 242 E C -0.797 175.939 176.600 0.226 0.000 0.940 242 E CA -0.555 55.918 56.400 0.123 0.000 0.771 242 E CB 0.352 30.107 29.700 0.091 0.000 1.153 242 E HN 0.090 nan 8.360 nan 0.000 0.428 243 N N 3.470 122.269 118.700 0.165 0.000 2.443 243 N HA 0.217 4.957 4.740 -0.000 0.000 0.295 243 N C -0.590 174.961 175.510 0.068 0.000 1.076 243 N CA -0.628 52.502 53.050 0.133 0.000 0.919 243 N CB 1.515 40.043 38.487 0.068 0.000 1.176 243 N HN 0.460 nan 8.380 nan 0.000 0.487 244 L N 2.285 123.411 121.223 -0.161 0.000 2.455 244 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 244 L C -0.069 176.733 176.870 -0.113 0.000 1.174 244 L CA 0.502 55.180 54.840 -0.270 0.000 0.869 244 L CB -0.137 41.501 42.059 -0.702 0.000 1.130 244 L HN 0.503 nan 8.230 nan 0.000 0.474 245 N N 5.251 123.909 118.700 -0.070 0.000 2.685 245 N HA 0.385 5.125 4.740 -0.000 0.000 0.252 245 N C -1.271 174.209 175.510 -0.049 0.000 1.261 245 N CA -0.411 52.623 53.050 -0.028 0.000 0.768 245 N CB 0.346 38.829 38.487 -0.007 0.000 1.304 245 N HN 0.590 nan 8.380 nan 0.000 0.536 246 I N -1.900 118.622 120.570 -0.081 0.000 3.239 246 I HA 0.728 4.898 4.170 -0.000 0.000 0.314 246 I C -0.437 175.587 176.117 -0.155 0.000 1.126 246 I CA -0.844 60.389 61.300 -0.112 0.000 0.973 246 I CB 2.110 40.023 38.000 -0.146 0.000 1.252 246 I HN -0.030 nan 8.210 nan 0.000 0.463 247 S N 1.304 116.899 115.700 -0.174 0.000 2.475 247 S HA 0.667 5.137 4.470 -0.000 0.000 0.298 247 S C -0.569 173.824 174.600 -0.345 0.000 1.119 247 S CA -0.550 57.515 58.200 -0.225 0.000 1.085 247 S CB 1.310 64.431 63.200 -0.131 0.000 1.028 247 S HN 0.686 nan 8.310 nan 0.000 0.489 248 S N 2.623 118.023 115.700 -0.501 0.000 2.720 248 S HA 0.345 4.815 4.470 -0.000 0.000 0.278 248 S C -1.326 173.060 174.600 -0.358 0.000 1.172 248 S CA -0.828 57.043 58.200 -0.549 0.000 1.019 248 S CB 0.383 62.867 63.200 -1.193 0.000 1.049 248 S HN 0.584 nan 8.310 nan 0.000 0.483 249 K N 3.252 123.544 120.400 -0.180 0.000 2.349 249 K HA 0.509 4.829 4.320 -0.000 0.000 0.289 249 K C 1.042 177.615 176.600 -0.046 0.000 1.064 249 K CA 0.721 56.956 56.287 -0.086 0.000 0.947 249 K CB 0.672 33.147 32.500 -0.041 0.000 1.007 249 K HN 1.035 nan 8.250 nan 0.000 0.478 250 G N 2.477 111.274 108.800 -0.004 0.000 2.562 250 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.250 250 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.250 250 G C 0.269 175.245 174.900 0.125 0.000 1.269 250 G CA -0.384 44.758 45.100 0.070 0.000 0.919 250 G HN 1.179 nan 8.290 nan 0.000 0.574 251 G N -2.196 106.724 108.800 0.201 0.000 2.698 251 G HA2 0.424 4.384 3.960 -0.000 0.000 0.225 251 G HA3 0.424 4.384 3.960 -0.000 0.000 0.225 251 G C -0.009 175.125 174.900 0.390 0.000 1.345 251 G CA 0.661 45.916 45.100 0.258 0.000 0.871 251 G HN 2.672 nan 8.290 nan 0.000 0.540 252 W N -1.856 119.607 121.300 0.273 0.000 3.066 252 W HA 0.665 5.325 4.660 -0.000 0.000 0.330 252 W C -0.369 175.991 176.519 -0.266 0.000 1.253 252 W CA -0.646 56.685 57.345 -0.024 0.000 1.187 252 W CB 0.855 30.341 29.460 0.045 0.000 1.434 252 W HN 1.428 nan 8.180 nan 0.000 0.572 253 V N -0.868 119.112 119.914 0.111 0.000 2.864 253 V HA 1.006 5.126 4.120 -0.000 0.000 0.314 253 V C -0.464 175.846 176.094 0.360 0.000 1.073 253 V CA -0.401 61.943 62.300 0.074 0.000 0.956 253 V CB 0.829 32.489 31.823 -0.272 0.000 1.023 253 V HN 1.352 nan 8.190 nan 0.000 0.435 257 Q N 0.429 120.174 119.800 -0.092 0.000 2.615 257 Q HA 0.503 4.843 4.340 -0.000 0.000 0.298 257 Q C -1.271 174.769 176.000 0.066 0.000 1.023 257 Q CA -1.114 54.614 55.803 -0.125 0.000 0.768 257 Q CB 2.212 30.996 28.738 0.077 0.000 1.500 257 Q HN 0.562 nan 8.270 nan 0.000 0.441 258 Q N 0.430 120.269 119.800 0.065 0.000 2.239 258 Q HA -0.028 4.312 4.340 -0.000 0.000 0.286 258 Q C -1.132 174.912 176.000 0.074 0.000 1.102 258 Q CA 0.992 56.773 55.803 -0.035 0.000 0.936 258 Q CB -0.175 28.495 28.738 -0.114 0.000 1.127 258 Q HN 0.663 nan 8.270 nan 0.000 0.380 259 Y N -0.652 119.658 120.300 0.016 0.000 4.936 259 Y HA -0.301 4.249 4.550 -0.000 0.000 0.260 259 Y C -0.752 174.680 175.900 -0.779 0.000 0.928 259 Y CA 0.774 58.647 58.100 -0.379 0.000 1.869 259 Y CB -1.924 36.204 38.460 -0.554 0.000 1.344 259 Y HN 0.534 nan 8.280 nan 0.000 0.521 260 F N -1.209 118.780 119.950 0.064 0.000 2.631 260 F HA 0.822 5.349 4.527 -0.000 0.000 0.308 260 F C 0.135 176.009 175.800 0.124 0.000 1.097 260 F CA -0.750 57.272 58.000 0.037 0.000 0.952 260 F CB 2.062 41.059 39.000 -0.005 0.000 1.307 260 F HN -0.066 nan 8.300 nan 0.000 0.450 261 A N 0.488 123.536 122.820 0.380 0.000 2.588 261 A HA 0.887 5.207 4.320 -0.000 0.000 0.290 261 A C -1.439 176.359 177.584 0.357 0.000 1.136 261 A CA -0.759 51.468 52.037 0.317 0.000 0.681 261 A CB 1.966 21.079 19.000 0.188 0.000 1.282 261 A HN 0.616 nan 8.150 nan 0.000 0.421 262 T N -0.159 114.562 114.554 0.279 0.000 2.971 262 T HA 0.719 5.069 4.350 -0.000 0.000 0.304 262 T C -1.022 173.752 174.700 0.124 0.000 1.038 262 T CA 0.425 62.627 62.100 0.171 0.000 1.007 262 T CB 1.335 70.288 68.868 0.141 0.000 1.055 262 T HN 1.981 nan 8.240 nan 0.000 0.451 263 A N 2.922 125.765 122.820 0.038 0.000 2.520 263 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 263 A C -2.038 175.516 177.584 -0.051 0.000 1.051 263 A CA -0.781 51.276 52.037 0.033 0.000 0.690 263 A CB 1.253 20.229 19.000 -0.040 0.000 1.281 263 A HN 0.845 nan 8.150 nan 0.000 0.402 264 W N 1.660 123.062 121.300 0.170 0.000 2.376 264 W HA 0.621 5.281 4.660 -0.000 0.000 0.312 264 W C -0.776 175.787 176.519 0.074 0.000 1.060 264 W CA -0.270 57.173 57.345 0.165 0.000 1.221 264 W CB 1.718 31.354 29.460 0.294 0.000 1.281 264 W HN 0.410 nan 8.180 nan 0.000 0.456 265 I N 7.179 127.924 120.570 0.291 0.000 2.390 265 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 265 I C -1.880 174.090 176.117 -0.246 0.000 1.016 265 I CA -2.396 58.937 61.300 0.054 0.000 1.151 265 I CB 0.769 38.802 38.000 0.055 0.000 1.293 265 I HN 0.020 nan 8.210 nan 0.000 0.458 266 P HA 0.110 nan 4.420 nan 0.000 0.272 266 P C -0.913 176.151 177.300 -0.394 0.000 1.223 266 P CA -0.042 62.778 63.100 -0.467 0.000 0.784 266 P CB 0.682 32.000 31.700 -0.635 0.000 0.923 267 H N 2.032 121.127 119.070 0.041 0.000 2.736 267 H HA 0.356 4.912 4.556 -0.000 0.000 0.271 267 H C 0.189 175.551 175.328 0.055 0.000 1.184 267 H CA -0.383 55.700 56.048 0.058 0.000 1.378 267 H CB 0.219 30.024 29.762 0.071 0.000 1.428 267 H HN 0.578 nan 8.280 nan 0.000 0.500 268 N N -0.138 118.649 118.700 0.144 0.000 2.927 268 N HA 0.117 4.857 4.740 -0.000 0.000 0.248 268 N C -0.685 174.871 175.510 0.077 0.000 1.443 268 N CA -0.660 52.452 53.050 0.102 0.000 0.870 268 N CB 1.057 39.598 38.487 0.090 0.000 1.444 268 N HN -0.135 nan 8.380 nan 0.000 0.519 269 D N -1.182 119.254 120.400 0.060 0.000 2.368 269 D HA 0.285 4.925 4.640 -0.000 0.000 0.218 269 D C 0.484 176.802 176.300 0.031 0.000 1.112 269 D CA 0.147 54.174 54.000 0.044 0.000 0.834 269 D CB 0.152 40.975 40.800 0.039 0.000 0.953 269 D HN 0.599 nan 8.370 nan 0.000 0.505 270 G N -0.679 108.140 108.800 0.032 0.000 2.671 270 G HA2 0.432 4.392 3.960 -0.000 0.000 0.275 270 G HA3 0.432 4.392 3.960 -0.000 0.000 0.275 270 G C -0.374 174.527 174.900 0.001 0.000 1.368 270 G CA -0.324 44.788 45.100 0.020 0.000 1.044 270 G HN -0.046 nan 8.290 nan 0.000 0.543 271 T N 1.929 116.477 114.554 -0.011 0.000 2.770 271 T HA 0.317 4.667 4.350 -0.000 0.000 0.297 271 T C 0.035 174.711 174.700 -0.041 0.000 0.997 271 T CA -0.531 61.541 62.100 -0.048 0.000 0.949 271 T CB 0.376 69.214 68.868 -0.051 0.000 0.941 271 T HN 0.409 nan 8.240 nan 0.000 0.457 272 N N 3.035 121.690 118.700 -0.075 0.000 2.424 272 N HA 0.157 4.897 4.740 -0.000 0.000 0.257 272 N C -0.132 175.332 175.510 -0.076 0.000 1.250 272 N CA -0.476 52.573 53.050 -0.001 0.000 0.946 272 N CB 0.597 39.137 38.487 0.090 0.000 1.175 272 N HN 0.477 nan 8.380 nan 0.000 0.477 273 N N 0.444 119.202 118.700 0.096 0.000 2.424 273 N HA 0.252 4.992 4.740 -0.000 0.000 0.271 273 N C -1.596 174.121 175.510 0.346 0.000 0.985 273 N CA -0.364 52.746 53.050 0.101 0.000 0.921 273 N CB 0.303 38.854 38.487 0.107 0.000 1.149 273 N HN 0.196 nan 8.380 nan 0.000 0.492 274 F N 4.164 124.113 119.950 -0.002 0.000 2.410 274 F HA 0.341 4.868 4.527 -0.000 0.000 0.349 274 F C 0.020 175.731 175.800 -0.149 0.000 1.117 274 F CA -0.949 56.977 58.000 -0.122 0.000 1.104 274 F CB -0.108 38.706 39.000 -0.309 0.000 1.122 274 F HN 0.399 nan 8.300 nan 0.000 0.483 275 Y N -0.644 119.652 120.300 -0.008 0.000 2.634 275 Y HA 0.847 5.397 4.550 -0.000 0.000 0.340 275 Y C -0.604 175.198 175.900 -0.164 0.000 1.058 275 Y CA -1.489 56.544 58.100 -0.112 0.000 1.081 275 Y CB 1.412 39.825 38.460 -0.078 0.000 1.295 275 Y HN 0.505 nan 8.280 nan 0.000 0.487 276 T N -0.678 113.860 114.554 -0.025 0.000 2.906 276 T HA 0.945 5.295 4.350 -0.000 0.000 0.295 276 T C -0.972 173.818 174.700 0.149 0.000 1.075 276 T CA -0.419 61.662 62.100 -0.033 0.000 1.005 276 T CB 1.611 70.395 68.868 -0.141 0.000 1.136 276 T HN 1.604 nan 8.240 nan 0.000 0.498 277 A N 1.664 124.555 122.820 0.118 0.000 2.547 277 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 277 A C -0.968 176.633 177.584 0.028 0.000 1.056 277 A CA -0.920 51.163 52.037 0.076 0.000 0.688 277 A CB 1.564 20.606 19.000 0.071 0.000 1.282 277 A HN 0.825 nan 8.150 nan 0.000 0.400 278 N N 2.327 121.034 118.700 0.013 0.000 2.402 278 N HA 0.218 4.958 4.740 -0.000 0.000 0.252 278 N C 0.308 175.805 175.510 -0.021 0.000 1.118 278 N CA -0.370 52.674 53.050 -0.010 0.000 0.945 278 N CB 0.224 38.711 38.487 -0.000 0.000 1.147 278 N HN 0.592 nan 8.380 nan 0.000 0.495 279 L N 2.506 123.709 121.223 -0.033 0.000 2.650 279 L HA 0.205 4.545 4.340 -0.000 0.000 0.235 279 L C 1.282 178.130 176.870 -0.037 0.000 1.149 279 L CA 0.104 54.922 54.840 -0.037 0.000 0.887 279 L CB -1.244 40.792 42.059 -0.038 0.000 1.021 279 L HN 0.748 nan 8.230 nan 0.000 0.441 280 G N 0.308 109.088 108.800 -0.033 0.000 2.814 280 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.677 280 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.677 280 G C 0.141 175.023 174.900 -0.030 0.000 1.429 280 G CA -0.293 44.790 45.100 -0.028 0.000 0.868 280 G HN 0.460 nan 8.290 nan 0.000 0.553 281 N N -1.261 117.426 118.700 -0.023 0.000 2.725 281 N HA 0.048 4.788 4.740 -0.000 0.000 0.249 281 N C 1.687 177.183 175.510 -0.024 0.000 1.103 281 N CA 2.814 55.851 53.050 -0.021 0.000 0.707 281 N CB -1.096 37.378 38.487 -0.022 0.000 1.043 281 N HN 2.596 nan 8.380 nan 0.000 0.553 282 G N -1.266 107.518 108.800 -0.026 0.000 2.221 282 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 282 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 282 G C -0.081 174.781 174.900 -0.064 0.000 1.041 282 G CA 0.447 45.529 45.100 -0.030 0.000 0.807 282 G HN 0.529 nan 8.290 nan 0.000 0.502 283 I N 0.576 121.098 120.570 -0.080 0.000 2.436 283 I HA 0.673 4.843 4.170 -0.000 0.000 0.289 283 I C 0.481 176.514 176.117 -0.140 0.000 1.010 283 I CA -0.607 60.619 61.300 -0.122 0.000 1.098 283 I CB 1.962 39.902 38.000 -0.100 0.000 1.266 283 I HN 0.283 nan 8.210 nan 0.000 0.434 284 A N 4.934 127.612 122.820 -0.237 0.000 2.320 284 A HA 0.970 5.290 4.320 -0.000 0.000 0.334 284 A C -0.595 176.875 177.584 -0.190 0.000 1.147 284 A CA -0.475 51.416 52.037 -0.243 0.000 0.820 284 A CB 1.389 20.122 19.000 -0.445 0.000 1.218 284 A HN 0.803 nan 8.150 nan 0.000 0.482 285 A N 0.894 123.659 122.820 -0.092 0.000 2.475 285 A HA 0.754 5.074 4.320 -0.000 0.000 0.301 285 A C -0.958 176.598 177.584 -0.047 0.000 1.059 285 A CA -0.355 51.664 52.037 -0.031 0.000 0.710 285 A CB 0.997 20.023 19.000 0.044 0.000 1.288 285 A HN 1.273 nan 8.150 nan 0.000 0.408 286 I N 0.682 121.212 120.570 -0.066 0.000 2.785 286 I HA 0.851 5.021 4.170 -0.000 0.000 0.302 286 I C 0.161 176.090 176.117 -0.313 0.000 1.069 286 I CA -0.089 61.086 61.300 -0.208 0.000 1.045 286 I CB 2.349 40.298 38.000 -0.086 0.000 1.236 286 I HN 1.062 nan 8.210 nan 0.000 0.429 287 G N 4.092 112.468 108.800 -0.707 0.000 2.451 287 G HA2 0.387 4.347 3.960 -0.000 0.000 0.292 287 G HA3 0.387 4.347 3.960 -0.000 0.000 0.292 287 G C -2.269 172.284 174.900 -0.579 0.000 1.427 287 G CA -0.574 44.152 45.100 -0.624 0.000 0.792 287 G HN 0.758 nan 8.290 nan 0.000 0.498 288 Y N -0.646 119.561 120.300 -0.156 0.000 2.499 288 Y HA 0.871 5.421 4.550 -0.000 0.000 0.347 288 Y C -0.590 175.507 175.900 0.328 0.000 0.987 288 Y CA -1.441 56.767 58.100 0.180 0.000 1.044 288 Y CB 2.376 40.979 38.460 0.240 0.000 1.245 288 Y HN 0.534 nan 8.280 nan 0.000 0.461 289 K N 3.282 123.897 120.400 0.358 0.000 2.413 289 K HA 0.459 4.779 4.320 -0.000 0.000 0.257 289 K C -0.733 176.040 176.600 0.289 0.000 0.946 289 K CA -0.647 55.755 56.287 0.191 0.000 0.823 289 K CB 1.368 33.935 32.500 0.112 0.000 1.109 289 K HN 0.996 nan 8.250 nan 0.000 0.427 290 S N 2.647 118.525 115.700 0.296 0.000 2.600 290 S HA 0.078 4.548 4.470 -0.000 0.000 0.265 290 S C 0.183 174.851 174.600 0.113 0.000 1.325 290 S CA -0.722 57.614 58.200 0.227 0.000 1.002 290 S CB 0.711 64.045 63.200 0.224 0.000 0.921 290 S HN 0.658 nan 8.310 nan 0.000 0.554 291 Q N 2.193 122.040 119.800 0.079 0.000 2.304 291 Q HA 0.060 4.400 4.340 -0.000 0.000 0.315 291 Q C -1.975 174.050 176.000 0.041 0.000 1.075 291 Q CA -0.818 55.011 55.803 0.044 0.000 0.988 291 Q CB -0.025 28.734 28.738 0.034 0.000 1.146 291 Q HN 0.481 nan 8.270 nan 0.000 0.383 292 P HA -0.038 nan 4.420 nan 0.000 0.268 292 P C -0.933 176.381 177.300 0.023 0.000 1.205 292 P CA 0.172 63.285 63.100 0.021 0.000 0.771 292 P CB 0.783 32.489 31.700 0.010 0.000 0.858 293 V N 4.548 124.477 119.914 0.026 0.000 2.769 293 V HA 0.379 4.499 4.120 -0.000 0.000 0.312 293 V C -0.319 175.789 176.094 0.024 0.000 1.061 293 V CA -1.192 61.124 62.300 0.026 0.000 0.931 293 V CB 1.911 33.754 31.823 0.033 0.000 1.010 293 V HN 0.324 nan 8.190 nan 0.000 0.433 294 L N 5.803 127.038 121.223 0.019 0.000 2.289 294 L HA 0.544 4.884 4.340 -0.000 0.000 0.285 294 L C -0.692 176.187 176.870 0.015 0.000 1.049 294 L CA -0.652 54.199 54.840 0.017 0.000 0.804 294 L CB 1.744 43.811 42.059 0.012 0.000 1.195 294 L HN 0.359 nan 8.230 nan 0.000 0.428 295 V N 3.516 123.439 119.914 0.014 0.000 2.293 295 V HA 0.223 4.343 4.120 -0.000 0.000 0.275 295 V C 0.155 176.248 176.094 -0.003 0.000 1.021 295 V CA -0.620 61.683 62.300 0.004 0.000 0.815 295 V CB 1.209 33.031 31.823 -0.002 0.000 1.025 295 V HN 0.727 nan 8.190 nan 0.000 0.448 296 Q N 5.845 125.643 119.800 -0.003 0.000 2.417 296 Q HA 0.272 4.612 4.340 -0.000 0.000 0.241 296 Q C -2.382 173.611 176.000 -0.012 0.000 1.008 296 Q CA -1.178 54.623 55.803 -0.005 0.000 0.901 296 Q CB 0.558 29.295 28.738 -0.002 0.000 1.259 296 Q HN 0.426 nan 8.270 nan 0.000 0.489 297 P HA -0.060 nan 4.420 nan 0.000 0.260 297 P C 0.094 177.384 177.300 -0.017 0.000 1.172 297 P CA 1.628 64.720 63.100 -0.015 0.000 0.760 297 P CB 0.329 32.023 31.700 -0.010 0.000 0.773 298 G N 1.523 110.308 108.800 -0.024 0.000 2.179 298 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 298 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 298 G C 0.223 175.109 174.900 -0.024 0.000 0.977 298 G CA -0.037 45.049 45.100 -0.023 0.000 0.641 298 G HN 0.534 nan 8.290 nan 0.000 0.533 299 Q N 0.367 120.152 119.800 -0.025 0.000 2.204 299 Q HA 0.695 5.035 4.340 -0.000 0.000 0.254 299 Q C 0.482 176.464 176.000 -0.031 0.000 0.981 299 Q CA 0.322 56.112 55.803 -0.021 0.000 0.897 299 Q CB 1.514 30.245 28.738 -0.013 0.000 1.273 299 Q HN 0.501 nan 8.270 nan 0.000 0.464 300 T N -1.947 112.594 114.554 -0.022 0.000 2.797 300 T HA 0.821 5.171 4.350 -0.000 0.000 0.279 300 T C 0.075 174.772 174.700 -0.006 0.000 0.991 300 T CA -0.744 61.342 62.100 -0.024 0.000 0.979 300 T CB 1.289 70.147 68.868 -0.016 0.000 0.943 300 T HN 0.552 nan 8.240 nan 0.000 0.444 301 G N 0.924 109.723 108.800 -0.002 0.000 2.441 301 G HA2 0.759 4.719 3.960 -0.000 0.000 0.334 301 G HA3 0.759 4.719 3.960 -0.000 0.000 0.334 301 G C -0.649 174.279 174.900 0.047 0.000 1.161 301 G CA -0.680 44.433 45.100 0.022 0.000 0.935 301 G HN 1.164 nan 8.290 nan 0.000 0.488 305 S N -0.771 115.054 115.700 0.208 0.000 2.625 305 S HA 0.805 5.275 4.470 -0.000 0.000 0.271 305 S C -1.217 173.536 174.600 0.256 0.000 1.161 305 S CA -0.508 57.787 58.200 0.158 0.000 0.820 305 S CB 2.324 65.660 63.200 0.228 0.000 1.137 305 S HN 0.329 nan 8.310 nan 0.000 0.470 306 T N 1.569 116.252 114.554 0.215 0.000 2.876 306 T HA 0.643 4.993 4.350 -0.000 0.000 0.289 306 T C -1.451 173.390 174.700 0.234 0.000 1.014 306 T CA -0.478 61.778 62.100 0.261 0.000 0.986 306 T CB 1.327 70.377 68.868 0.303 0.000 1.021 306 T HN 0.717 nan 8.240 nan 0.000 0.458 307 L N 3.300 124.553 121.223 0.051 0.000 2.298 307 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 307 L C -0.919 175.908 176.870 -0.071 0.000 1.013 307 L CA -0.646 54.024 54.840 -0.284 0.000 0.824 307 L CB 0.847 42.525 42.059 -0.636 0.000 1.221 307 L HN 0.745 nan 8.230 nan 0.000 0.418 308 W N 7.211 128.402 121.300 -0.182 0.000 2.335 308 W HA 0.509 5.169 4.660 0.000 0.000 0.306 308 W C -1.342 175.107 176.519 -0.117 0.000 1.216 308 W CA -0.652 56.633 57.345 -0.099 0.000 1.237 308 W CB 1.663 31.059 29.460 -0.107 0.000 1.243 308 W HN 0.417 nan 8.180 nan 0.000 0.493 309 V N 8.415 128.016 119.914 -0.522 0.000 2.454 309 V HA 0.723 4.843 4.120 -0.000 0.000 0.267 309 V C -0.191 175.671 176.094 -0.387 0.000 0.993 309 V CA 0.451 62.557 62.300 -0.322 0.000 0.836 309 V CB 0.461 32.153 31.823 -0.218 0.000 1.055 309 V HN 0.821 nan 8.190 nan 0.000 0.452 310 G N 6.153 114.718 108.800 -0.392 0.000 2.348 310 G HA2 0.451 4.411 3.960 -0.000 0.000 0.296 310 G HA3 0.451 4.411 3.960 -0.000 0.000 0.296 310 G C -3.477 171.436 174.900 0.022 0.000 1.258 310 G CA -0.284 44.618 45.100 -0.331 0.000 0.868 310 G HN 0.467 nan 8.290 nan 0.000 0.488 311 P HA 0.250 nan 4.420 nan 0.000 0.271 311 P C -0.709 176.557 177.300 -0.057 0.000 1.233 311 P CA 0.180 63.030 63.100 -0.417 0.000 0.789 311 P CB 1.071 32.431 31.700 -0.567 0.000 0.951 312 E N 1.559 121.635 120.200 -0.206 0.000 1.932 312 E HA 0.199 4.549 4.350 -0.000 0.000 0.259 312 E C -0.285 176.271 176.600 -0.074 0.000 1.099 312 E CA -0.389 55.960 56.400 -0.085 0.000 0.970 312 E CB -1.165 28.483 29.700 -0.086 0.000 1.143 312 E HN 0.242 nan 8.360 nan 0.000 0.441 313 I N 0.541 121.093 120.570 -0.030 0.000 2.378 313 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 313 I C 0.961 177.028 176.117 -0.083 0.000 0.992 313 I CA -0.731 60.560 61.300 -0.015 0.000 1.154 313 I CB 1.868 39.916 38.000 0.080 0.000 1.315 313 I HN 0.375 nan 8.210 nan 0.000 0.448 314 Q N 2.966 122.727 119.800 -0.063 0.000 2.002 314 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 314 Q C 1.523 177.482 176.000 -0.068 0.000 0.988 314 Q CA 2.906 58.664 55.803 -0.074 0.000 0.843 314 Q CB 0.172 28.883 28.738 -0.044 0.000 0.908 314 Q HN 0.933 nan 8.270 nan 0.000 0.420 315 D N 0.189 120.575 120.400 -0.024 0.000 2.117 315 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 315 D C 0.461 176.762 176.300 0.002 0.000 0.987 315 D CA 1.010 55.007 54.000 -0.005 0.000 0.829 315 D CB -0.246 40.563 40.800 0.015 0.000 0.961 315 D HN -0.052 nan 8.370 nan 0.000 0.460 319 A N 0.193 123.005 122.820 -0.014 0.000 2.015 319 A HA 0.245 4.565 4.320 -0.000 0.000 0.219 319 A C 1.948 179.560 177.584 0.047 0.000 1.163 319 A CA 2.001 54.053 52.037 0.025 0.000 0.646 319 A CB -0.570 18.459 19.000 0.048 0.000 0.806 319 A HN 0.800 nan 8.150 nan 0.000 0.448 320 V N -1.238 118.697 119.914 0.034 0.000 2.407 320 V HA 0.258 4.378 4.120 -0.000 0.000 0.245 320 V C 1.136 177.292 176.094 0.102 0.000 1.041 320 V CA 1.471 63.827 62.300 0.092 0.000 1.040 320 V CB -0.617 31.272 31.823 0.111 0.000 0.671 320 V HN 0.737 nan 8.190 nan 0.000 0.455 321 A N -1.271 121.572 122.820 0.038 0.000 2.589 321 A HA 0.679 4.999 4.320 -0.000 0.000 0.296 321 A C -3.109 174.548 177.584 0.121 0.000 1.062 321 A CA -1.250 50.862 52.037 0.126 0.000 0.686 321 A CB 0.908 20.029 19.000 0.203 0.000 1.282 321 A HN 0.088 nan 8.150 nan 0.000 0.404 322 P HA 0.199 nan 4.420 nan 0.000 0.260 322 P C -0.100 177.337 177.300 0.229 0.000 1.172 322 P CA 1.375 64.481 63.100 0.011 0.000 0.760 322 P CB -0.219 31.445 31.700 -0.060 0.000 0.773 323 H N -0.790 118.449 119.070 0.282 0.000 3.179 323 H HA -0.204 4.352 4.556 -0.000 0.000 0.250 323 H C 1.065 176.661 175.328 0.446 0.000 1.142 323 H CA 0.182 56.443 56.048 0.355 0.000 1.165 323 H CB -1.625 28.381 29.762 0.406 0.000 1.253 323 H HN 0.279 nan 8.280 nan 0.000 0.325 324 L N 1.933 123.285 121.223 0.216 0.000 2.141 324 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 324 L C 2.241 178.961 176.870 -0.250 0.000 1.094 324 L CA 2.355 56.940 54.840 -0.426 0.000 0.763 324 L CB -0.318 41.251 42.059 -0.816 0.000 0.908 324 L HN 0.451 nan 8.230 nan 0.000 0.437 325 D N -0.677 119.662 120.400 -0.101 0.000 2.221 325 D HA -0.277 4.363 4.640 -0.000 0.000 0.204 325 D C 2.087 178.400 176.300 0.023 0.000 0.982 325 D CA 1.251 55.204 54.000 -0.079 0.000 0.857 325 D CB -0.653 40.123 40.800 -0.040 0.000 0.934 325 D HN 0.454 nan 8.370 nan 0.000 0.475 326 L N 1.209 122.525 121.223 0.155 0.000 2.261 326 L HA -0.160 4.180 4.340 -0.000 0.000 0.216 326 L C 2.750 179.692 176.870 0.120 0.000 1.114 326 L CA 1.648 56.585 54.840 0.162 0.000 0.777 326 L CB -0.990 41.224 42.059 0.259 0.000 0.910 326 L HN 0.225 nan 8.230 nan 0.000 0.440 327 T N -3.162 111.497 114.554 0.175 0.000 2.788 327 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 327 T C 1.815 176.595 174.700 0.134 0.000 1.044 327 T CA 1.274 63.509 62.100 0.225 0.000 1.139 327 T CB -0.809 68.138 68.868 0.132 0.000 0.867 327 T HN 0.127 nan 8.240 nan 0.000 0.454 328 V N 2.675 122.613 119.914 0.040 0.000 2.287 328 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 328 V C 2.465 178.581 176.094 0.037 0.000 1.053 328 V CA 2.318 64.633 62.300 0.024 0.000 1.027 328 V CB -0.996 30.816 31.823 -0.018 0.000 0.646 328 V HN 0.473 nan 8.190 nan 0.000 0.447 329 D N -1.124 119.273 120.400 -0.005 0.000 2.117 329 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 329 D C 2.037 178.217 176.300 -0.198 0.000 0.987 329 D CA 1.362 55.310 54.000 -0.086 0.000 0.829 329 D CB -0.340 40.347 40.800 -0.188 0.000 0.961 329 D HN 0.538 nan 8.370 nan 0.000 0.460 330 Y N 0.759 120.968 120.300 -0.151 0.000 2.352 330 Y HA -0.010 4.540 4.550 -0.000 0.000 0.292 330 Y C 2.526 178.311 175.900 -0.191 0.000 1.136 330 Y CA 1.090 59.093 58.100 -0.162 0.000 1.227 330 Y CB -0.497 37.812 38.460 -0.251 0.000 0.991 330 Y HN 0.010 nan 8.280 nan 0.000 0.545 331 G N -0.482 108.280 108.800 -0.065 0.000 2.402 331 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 331 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 331 G C 1.592 176.365 174.900 -0.211 0.000 1.162 331 G CA 0.499 45.359 45.100 -0.400 0.000 0.777 331 G HN 0.627 nan 8.290 nan 0.000 0.539 332 W N 0.957 122.191 121.300 -0.109 0.000 2.358 332 W HA -0.024 4.636 4.660 -0.000 0.000 0.303 332 W C 1.942 178.455 176.519 -0.011 0.000 1.208 332 W CA 0.580 57.942 57.345 0.028 0.000 1.274 332 W CB -0.293 29.144 29.460 -0.038 0.000 1.138 332 W HN 0.115 nan 8.180 nan 0.000 0.515 333 L N -0.021 120.984 121.223 -0.364 0.000 2.079 333 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 333 L C 2.372 178.986 176.870 -0.427 0.000 1.081 333 L CA 2.240 56.794 54.840 -0.476 0.000 0.752 333 L CB -1.079 40.782 42.059 -0.330 0.000 0.896 333 L HN 0.193 nan 8.230 nan 0.000 0.433 334 W N 0.128 121.077 121.300 -0.585 0.000 2.358 334 W HA -0.263 4.397 4.660 0.000 0.000 0.303 334 W C 2.216 178.404 176.519 -0.552 0.000 1.208 334 W CA 1.357 58.345 57.345 -0.595 0.000 1.274 334 W CB -0.341 28.506 29.460 -1.022 0.000 1.138 334 W HN -0.019 nan 8.180 nan 0.000 0.515 335 F N -0.016 119.709 119.950 -0.374 0.000 2.075 335 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 335 F C 2.203 177.575 175.800 -0.713 0.000 1.113 335 F CA 1.658 59.370 58.000 -0.479 0.000 1.218 335 F CB -1.291 37.470 39.000 -0.399 0.000 0.984 335 F HN -0.198 nan 8.300 nan 0.000 0.472 336 I N -1.259 118.866 120.570 -0.740 0.000 3.251 336 I HA -0.072 4.098 4.170 -0.000 0.000 0.277 336 I C 1.839 177.691 176.117 -0.442 0.000 1.268 336 I CA 1.020 61.928 61.300 -0.654 0.000 1.449 336 I CB -0.470 36.974 38.000 -0.928 0.000 1.083 336 I HN -0.099 nan 8.210 nan 0.000 0.464 337 S N -0.113 115.300 115.700 -0.479 0.000 2.535 337 S HA 0.179 4.649 4.470 -0.000 0.000 0.214 337 S C 0.691 175.056 174.600 -0.391 0.000 0.980 337 S CA -0.325 57.651 58.200 -0.372 0.000 0.907 337 S CB -0.045 62.953 63.200 -0.337 0.000 0.790 337 S HN 0.331 nan 8.310 nan 0.000 0.510 338 Q N 2.664 122.155 119.800 -0.514 0.000 2.432 338 Q HA 0.201 4.541 4.340 -0.000 0.000 0.264 338 Q C -2.201 173.635 176.000 -0.274 0.000 1.035 338 Q CA -1.417 54.107 55.803 -0.466 0.000 0.908 338 Q CB -0.487 27.915 28.738 -0.561 0.000 1.280 338 Q HN 0.219 nan 8.270 nan 0.000 0.455 339 P HA 0.041 nan 4.420 nan 0.000 0.269 339 P C -0.256 176.976 177.300 -0.113 0.000 1.215 339 P CA -0.069 62.950 63.100 -0.136 0.000 0.780 339 P CB 0.525 32.163 31.700 -0.104 0.000 0.898 340 L N 1.923 123.095 121.223 -0.085 0.000 2.490 340 L HA 0.080 4.420 4.340 -0.000 0.000 0.274 340 L C 1.057 177.898 176.870 -0.049 0.000 1.201 340 L CA -0.342 54.460 54.840 -0.063 0.000 0.869 340 L CB -0.398 41.631 42.059 -0.050 0.000 1.123 340 L HN 0.238 nan 8.230 nan 0.000 0.484 341 L N 3.981 125.182 121.223 -0.037 0.000 2.540 341 L HA 0.058 4.398 4.340 -0.000 0.000 0.276 341 L C 0.355 177.214 176.870 -0.019 0.000 1.212 341 L CA -0.139 54.688 54.840 -0.023 0.000 0.893 341 L CB 0.498 42.550 42.059 -0.011 0.000 1.138 341 L HN 0.467 nan 8.230 nan 0.000 0.491 342 V N 2.694 122.599 119.914 -0.015 0.000 2.498 342 V HA 0.432 4.552 4.120 -0.000 0.000 0.279 342 V C -1.416 174.674 176.094 -0.006 0.000 1.048 342 V CA -1.504 60.789 62.300 -0.012 0.000 0.967 342 V CB 0.200 32.016 31.823 -0.012 0.000 0.988 342 V HN 0.708 nan 8.190 nan 0.000 0.473 343 P HA 0.000 nan 4.420 nan 0.000 0.216 343 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 343 P CB 0.000 31.698 31.700 -0.003 0.000 0.726