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 3pbq_1_A DATA FIRST_RESID 53 DATA SEQUENCE VRHIAIPAHR GLITDRNGEP LAVSTPVTTL WANPKELMTA KERWPQLAAA DATA SEQUENCE LGQDTKLFAD RIEQNAEREF IYLVRGLTPE QGEGVIALKV PGVYSIEEFR DATA SEQUENCE RFYPAGEVVA HAVGFTDVDD RGREGIELAF DEWLAGVPGK RQVLKDRXXX DATA SEQUENCE XXXXVQVTKN AKPGKTLALS IDLRLQYLAH RELRNALLEN GAKAGSLVIM DATA SEQUENCE DVKTGEILAM TNQPTYNPNN RRNLQPAAMR NRAMIDVFEP GSTVKPFSMS DATA SEQUENCE AALASGRWKP SDIVDVYPGT LQIGRYTIRD VSRNSRQLDL TGILIKSSNV DATA SEQUENCE GISKIAFDIG AESIYSVMQQ VGLGQDTGLG FPGERVGNLP NHRKWPKAET DATA SEQUENCE ATLAYGYGLS VTAIQLAHAY AALANDGKSV PLSMTRVDRV PDGVQVISPE DATA SEQUENCE VASTVQGMLQ QVVEAQGGVF RAQVPGYHAA GKSGTARKXX XXXXXXXXNA DATA SEQUENCE YRSLFAGFAP ATDPRIAMVV VIDEPSKAGY FGGLVSAPVF SKVMAGALRL DATA SEQUENCE MNVPPDNLPT 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 53 V HA 0.000 nan 4.120 nan 0.000 0.244 53 V C 0.000 176.037 176.094 -0.096 0.000 1.182 53 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 53 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 54 R N -0.438 119.972 120.500 -0.150 0.000 2.167 54 R HA 0.414 4.714 4.340 -0.067 0.000 0.195 54 R C 0.083 176.153 176.300 -0.383 0.000 1.027 54 R CA 0.739 56.685 56.100 -0.256 0.000 1.114 54 R CB 0.069 30.205 30.300 -0.273 0.000 1.075 54 R HN 0.665 nan 8.270 nan 0.000 0.538 55 H N -0.278 118.723 119.070 -0.115 0.000 2.600 55 H HA 0.435 4.951 4.556 -0.067 0.000 0.357 55 H C -0.738 174.468 175.328 -0.203 0.000 1.106 55 H CA -0.864 55.108 56.048 -0.127 0.000 1.193 55 H CB 2.013 31.715 29.762 -0.101 0.000 1.594 55 H HN 0.010 nan 8.280 nan 0.000 0.526 56 I N 0.286 120.814 120.570 -0.070 0.000 2.447 56 I HA 0.717 4.847 4.170 -0.067 0.000 0.287 56 I C -0.052 175.992 176.117 -0.122 0.000 1.023 56 I CA -0.989 60.180 61.300 -0.219 0.000 1.083 56 I CB 1.712 39.502 38.000 -0.351 0.000 1.245 56 I HN 0.603 nan 8.210 nan 0.000 0.434 57 A N 6.668 129.407 122.820 -0.134 0.000 2.483 57 A HA 0.577 4.857 4.320 -0.067 0.000 0.238 57 A C -0.029 177.541 177.584 -0.024 0.000 1.070 57 A CA -0.085 51.910 52.037 -0.069 0.000 0.770 57 A CB -0.008 18.954 19.000 -0.063 0.000 1.008 57 A HN 0.773 nan 8.150 nan 0.000 0.497 58 I N 3.773 124.348 120.570 0.008 0.000 2.307 58 I HA 0.230 4.360 4.170 -0.067 0.000 0.287 58 I C -2.151 174.019 176.117 0.088 0.000 1.054 58 I CA -1.909 59.421 61.300 0.051 0.000 1.218 58 I CB 1.356 39.388 38.000 0.053 0.000 1.398 58 I HN 0.403 nan 8.210 nan 0.000 0.475 59 P HA 0.040 nan 4.420 nan 0.000 0.265 59 P C -0.539 176.935 177.300 0.291 0.000 1.187 59 P CA -0.055 63.162 63.100 0.194 0.000 0.766 59 P CB 0.650 32.493 31.700 0.238 0.000 0.820 60 A N 2.568 125.489 122.820 0.169 0.000 2.303 60 A HA 0.308 4.588 4.320 -0.067 0.000 0.317 60 A C -0.147 177.305 177.584 -0.219 0.000 1.149 60 A CA -0.524 51.547 52.037 0.056 0.000 0.822 60 A CB 0.124 19.117 19.000 -0.013 0.000 1.131 60 A HN 0.670 nan 8.150 nan 0.000 0.493 61 H N 2.118 120.776 119.070 -0.686 0.000 3.046 61 H HA 0.074 4.590 4.556 -0.067 0.000 0.303 61 H C 0.274 175.282 175.328 -0.533 0.000 1.002 61 H CA 0.551 55.880 56.048 -1.198 0.000 1.460 61 H CB 0.273 29.524 29.762 -0.852 0.000 1.493 61 H HN 0.680 nan 8.280 nan 0.000 0.559 62 R N 3.393 123.423 120.500 -0.785 0.000 2.390 62 R HA 0.230 4.530 4.340 -0.067 0.000 0.291 62 R C 0.066 176.094 176.300 -0.453 0.000 1.070 62 R CA -0.280 55.560 56.100 -0.433 0.000 1.014 62 R CB 0.560 30.698 30.300 -0.270 0.000 1.007 62 R HN 0.808 nan 8.270 nan 0.000 0.466 63 G N 3.636 112.314 108.800 -0.203 0.000 2.321 63 G HA2 0.041 3.961 3.960 -0.067 0.000 0.237 63 G HA3 0.041 3.961 3.960 -0.067 0.000 0.237 63 G C -0.342 174.523 174.900 -0.058 0.000 1.282 63 G CA -0.462 44.583 45.100 -0.092 0.000 0.886 63 G HN 0.561 nan 8.290 nan 0.000 0.528 64 L N 2.832 124.056 121.223 0.002 0.000 2.416 64 L HA 0.431 4.731 4.340 -0.067 0.000 0.272 64 L C 0.153 177.048 176.870 0.041 0.000 1.161 64 L CA -0.048 54.803 54.840 0.018 0.000 0.845 64 L CB 0.473 42.565 42.059 0.056 0.000 1.119 64 L HN 0.406 nan 8.230 nan 0.000 0.464 65 I N 4.716 125.309 120.570 0.038 0.000 2.336 65 I HA 0.384 4.514 4.170 -0.067 0.000 0.292 65 I C 0.312 176.453 176.117 0.040 0.000 0.991 65 I CA -0.376 60.951 61.300 0.046 0.000 1.227 65 I CB 1.482 39.522 38.000 0.065 0.000 1.366 65 I HN 0.801 nan 8.210 nan 0.000 0.466 66 T N 0.843 115.414 114.554 0.027 0.000 2.940 66 T HA 0.435 4.744 4.350 -0.067 0.000 0.288 66 T C -0.397 174.311 174.700 0.013 0.000 1.045 66 T CA -0.935 61.179 62.100 0.023 0.000 1.018 66 T CB 2.024 70.904 68.868 0.020 0.000 1.151 66 T HN 0.569 nan 8.240 nan 0.000 0.529 67 D N -0.114 120.294 120.400 0.013 0.000 2.447 67 D HA 0.114 4.713 4.640 -0.067 0.000 0.265 67 D C 1.507 177.807 176.300 0.000 0.000 1.250 67 D CA -0.811 53.194 54.000 0.008 0.000 1.046 67 D CB 0.531 41.339 40.800 0.013 0.000 1.095 67 D HN 0.827 nan 8.370 nan 0.000 0.555 68 R N -0.342 120.157 120.500 -0.002 0.000 2.241 68 R HA -0.067 4.233 4.340 -0.067 0.000 0.224 68 R C 0.444 176.744 176.300 0.001 0.000 1.101 68 R CA 1.287 57.384 56.100 -0.005 0.000 0.995 68 R CB -0.775 29.523 30.300 -0.004 0.000 0.870 68 R HN 0.399 nan 8.270 nan 0.000 0.463 69 N N -0.253 118.450 118.700 0.005 0.000 2.214 69 N HA 0.168 4.867 4.740 -0.067 0.000 0.214 69 N C 0.111 175.626 175.510 0.007 0.000 1.132 69 N CA 0.267 53.320 53.050 0.006 0.000 0.856 69 N CB 1.475 39.966 38.487 0.007 0.000 1.020 69 N HN 0.449 nan 8.380 nan 0.000 0.509 70 G N 0.645 109.449 108.800 0.008 0.000 2.157 70 G HA2 -0.246 3.674 3.960 -0.067 0.000 0.248 70 G HA3 -0.246 3.674 3.960 -0.067 0.000 0.248 70 G C -0.296 174.610 174.900 0.011 0.000 0.979 70 G CA -0.296 44.811 45.100 0.011 0.000 0.650 70 G HN 0.205 nan 8.290 nan 0.000 0.529 71 E N 1.599 121.804 120.200 0.008 0.000 2.344 71 E HA 0.277 4.587 4.350 -0.067 0.000 0.270 71 E C -2.033 174.576 176.600 0.014 0.000 1.021 71 E CA -1.632 54.772 56.400 0.006 0.000 0.887 71 E CB 0.967 30.667 29.700 0.000 0.000 0.997 71 E HN 0.326 nan 8.360 nan 0.000 0.429 72 P HA 0.084 nan 4.420 nan 0.000 0.276 72 P C 0.135 177.458 177.300 0.037 0.000 1.243 72 P CA 0.169 63.284 63.100 0.025 0.000 0.768 72 P CB 0.832 32.544 31.700 0.021 0.000 0.856 73 L N 1.960 123.215 121.223 0.054 0.000 2.653 73 L HA 0.410 4.710 4.340 -0.067 0.000 0.230 73 L C 0.943 177.904 176.870 0.151 0.000 1.055 73 L CA 0.260 55.158 54.840 0.096 0.000 0.880 73 L CB 0.273 42.387 42.059 0.092 0.000 1.195 73 L HN 0.347 nan 8.230 nan 0.000 0.492 74 A N 0.616 123.483 122.820 0.079 0.000 2.442 74 A HA 0.675 4.955 4.320 -0.067 0.000 0.284 74 A C -1.191 176.344 177.584 -0.081 0.000 1.058 74 A CA -0.297 51.724 52.037 -0.027 0.000 0.738 74 A CB 1.439 20.517 19.000 0.129 0.000 1.242 74 A HN -0.142 nan 8.150 nan 0.000 0.421 75 V N 1.670 121.502 119.914 -0.137 0.000 2.540 75 V HA 0.472 4.551 4.120 -0.067 0.000 0.302 75 V C 0.376 176.442 176.094 -0.047 0.000 1.035 75 V CA -0.580 61.694 62.300 -0.044 0.000 0.873 75 V CB 2.020 33.862 31.823 0.032 0.000 0.992 75 V HN 0.835 nan 8.190 nan 0.000 0.428 76 S N 3.118 118.764 115.700 -0.090 0.000 2.416 76 S HA 0.430 4.860 4.470 -0.067 0.000 0.287 76 S C 0.201 174.919 174.600 0.196 0.000 1.139 76 S CA -0.241 57.908 58.200 -0.084 0.000 1.058 76 S CB 0.442 63.311 63.200 -0.551 0.000 0.967 76 S HN 0.831 nan 8.310 nan 0.000 0.495 77 T N 6.173 120.921 114.554 0.323 0.000 2.779 77 T HA 0.418 4.727 4.350 -0.067 0.000 0.280 77 T C -2.685 172.221 174.700 0.343 0.000 0.987 77 T CA -1.625 60.688 62.100 0.356 0.000 0.966 77 T CB 1.467 70.561 68.868 0.377 0.000 0.933 77 T HN 0.197 nan 8.240 nan 0.000 0.442 78 P HA 0.242 nan 4.420 nan 0.000 0.265 78 P C -0.655 176.648 177.300 0.005 0.000 1.193 78 P CA -0.316 62.764 63.100 -0.033 0.000 0.765 78 P CB 0.430 32.107 31.700 -0.039 0.000 0.823 79 V N 0.011 119.892 119.914 -0.056 0.000 3.130 79 V HA 0.720 4.800 4.120 -0.067 0.000 0.310 79 V C -0.571 175.510 176.094 -0.022 0.000 1.158 79 V CA -0.698 61.607 62.300 0.009 0.000 1.029 79 V CB 2.098 33.961 31.823 0.067 0.000 1.057 79 V HN 0.334 nan 8.190 nan 0.000 0.436 80 T N 1.733 116.297 114.554 0.016 0.000 2.779 80 T HA 0.592 4.902 4.350 -0.067 0.000 0.280 80 T C -0.140 174.599 174.700 0.066 0.000 0.987 80 T CA -0.133 61.987 62.100 0.034 0.000 0.966 80 T CB 1.241 70.127 68.868 0.031 0.000 0.933 80 T HN 0.934 nan 8.240 nan 0.000 0.442 81 T N 4.161 118.783 114.554 0.113 0.000 2.824 81 T HA 0.579 4.889 4.350 -0.067 0.000 0.280 81 T C -0.231 174.613 174.700 0.240 0.000 0.995 81 T CA -0.591 61.613 62.100 0.174 0.000 1.009 81 T CB 0.511 69.504 68.868 0.208 0.000 0.955 81 T HN 0.330 nan 8.240 nan 0.000 0.452 82 L N 4.401 125.754 121.223 0.216 0.000 2.307 82 L HA 0.701 5.000 4.340 -0.067 0.000 0.284 82 L C -0.206 176.814 176.870 0.251 0.000 1.023 82 L CA -0.984 53.959 54.840 0.171 0.000 0.810 82 L CB 1.038 43.131 42.059 0.056 0.000 1.231 82 L HN 0.651 nan 8.230 nan 0.000 0.423 83 W N 2.312 123.604 121.300 -0.013 0.000 2.992 83 W HA 0.920 5.539 4.660 -0.067 0.000 0.342 83 W C -1.500 174.911 176.519 -0.181 0.000 1.176 83 W CA -1.315 55.886 57.345 -0.240 0.000 1.118 83 W CB 1.686 30.765 29.460 -0.636 0.000 1.457 83 W HN 0.575 nan 8.180 nan 0.000 0.573 84 A N 1.858 124.611 122.820 -0.112 0.000 2.539 84 A HA 0.441 4.720 4.320 -0.067 0.000 0.296 84 A C -1.517 176.086 177.584 0.032 0.000 1.073 84 A CA -0.830 51.080 52.037 -0.211 0.000 0.700 84 A CB 1.858 20.747 19.000 -0.186 0.000 1.296 84 A HN 0.574 nan 8.150 nan 0.000 0.405 85 N N 1.502 120.224 118.700 0.037 0.000 2.485 85 N HA 0.404 5.103 4.740 -0.067 0.000 0.243 85 N C -2.198 173.350 175.510 0.063 0.000 0.987 85 N CA -2.295 50.863 53.050 0.179 0.000 0.940 85 N CB 1.399 40.043 38.487 0.262 0.000 1.122 85 N HN 0.134 nan 8.380 nan 0.000 0.509 86 P HA -0.118 nan 4.420 nan 0.000 0.219 86 P C 0.700 178.035 177.300 0.058 0.000 1.146 86 P CA 1.368 64.466 63.100 -0.004 0.000 0.808 86 P CB 0.360 32.041 31.700 -0.031 0.000 0.779 87 K N -0.417 120.028 120.400 0.075 0.000 2.097 87 K HA -0.192 4.088 4.320 -0.067 0.000 0.206 87 K C 2.064 178.716 176.600 0.088 0.000 1.049 87 K CA 1.399 57.734 56.287 0.081 0.000 0.933 87 K CB -0.196 32.350 32.500 0.077 0.000 0.717 87 K HN 0.129 nan 8.250 nan 0.000 0.442 88 E N 1.161 121.413 120.200 0.088 0.000 2.140 88 E HA 0.011 4.321 4.350 -0.067 0.000 0.191 88 E C 1.801 178.459 176.600 0.096 0.000 0.973 88 E CA 0.369 56.817 56.400 0.079 0.000 0.829 88 E CB -0.013 29.730 29.700 0.072 0.000 0.781 88 E HN 0.123 nan 8.360 nan 0.000 0.466 89 L N 0.135 121.423 121.223 0.108 0.000 2.131 89 L HA -0.124 4.176 4.340 -0.067 0.000 0.210 89 L C 2.004 179.154 176.870 0.467 0.000 1.092 89 L CA 0.767 55.744 54.840 0.228 0.000 0.759 89 L CB -0.222 41.879 42.059 0.070 0.000 0.903 89 L HN 0.331 nan 8.230 nan 0.000 0.435 90 M N -0.781 119.023 119.600 0.339 0.000 2.446 90 M HA -0.118 4.321 4.480 -0.067 0.000 0.263 90 M C 2.108 178.483 176.300 0.125 0.000 1.066 90 M CA 1.631 57.125 55.300 0.322 0.000 1.087 90 M CB -1.191 31.533 32.600 0.206 0.000 1.406 90 M HN 0.374 nan 8.290 nan 0.000 0.459 91 T N -3.084 111.529 114.554 0.098 0.000 3.107 91 T HA 0.398 4.708 4.350 -0.067 0.000 0.249 91 T C 0.828 175.523 174.700 -0.008 0.000 1.096 91 T CA 0.468 62.584 62.100 0.027 0.000 1.012 91 T CB 0.032 68.920 68.868 0.033 0.000 0.977 91 T HN 0.271 nan 8.240 nan 0.000 0.527 92 A N 0.535 123.360 122.820 0.008 0.000 2.806 92 A HA 0.474 4.753 4.320 -0.067 0.000 0.266 92 A C 1.383 178.843 177.584 -0.206 0.000 0.926 92 A CA -0.658 51.361 52.037 -0.030 0.000 1.068 92 A CB 0.092 19.130 19.000 0.064 0.000 1.189 92 A HN 0.311 nan 8.150 nan 0.000 0.481 93 K N 1.039 121.116 120.400 -0.539 0.000 2.113 93 K HA -0.197 4.083 4.320 -0.067 0.000 0.208 93 K C 1.762 177.944 176.600 -0.698 0.000 1.047 93 K CA 1.624 57.166 56.287 -1.242 0.000 0.928 93 K CB 0.077 31.949 32.500 -1.047 0.000 0.716 93 K HN 0.763 nan 8.250 nan 0.000 0.446 94 E N 1.265 121.265 120.200 -0.333 0.000 2.333 94 E HA -0.203 4.106 4.350 -0.067 0.000 0.198 94 E C 1.400 177.955 176.600 -0.074 0.000 1.007 94 E CA 1.087 57.385 56.400 -0.169 0.000 0.845 94 E CB -0.056 29.576 29.700 -0.114 0.000 0.766 94 E HN 0.185 nan 8.360 nan 0.000 0.507 95 R N -0.383 120.103 120.500 -0.024 0.000 2.246 95 R HA 0.023 4.322 4.340 -0.067 0.000 0.199 95 R C 1.766 178.191 176.300 0.208 0.000 0.984 95 R CA 0.422 56.569 56.100 0.079 0.000 1.015 95 R CB -0.584 29.771 30.300 0.092 0.000 0.930 95 R HN 0.257 nan 8.270 nan 0.000 0.475 96 W N 1.791 123.104 121.300 0.022 0.000 2.321 96 W HA -0.051 4.569 4.660 -0.067 0.000 0.306 96 W C -0.661 175.825 176.519 -0.054 0.000 1.217 96 W CA 0.697 58.082 57.345 0.067 0.000 1.257 96 W CB -2.000 27.581 29.460 0.201 0.000 1.145 96 W HN 0.148 nan 8.180 nan 0.000 0.509 97 P HA -0.192 nan 4.420 nan 0.000 0.217 97 P C 1.661 178.945 177.300 -0.028 0.000 1.150 97 P CA 2.122 65.260 63.100 0.063 0.000 0.832 97 P CB -0.193 31.542 31.700 0.059 0.000 0.787 98 Q N -0.714 119.074 119.800 -0.021 0.000 2.119 98 Q HA -0.152 4.147 4.340 -0.067 0.000 0.201 98 Q C 1.973 177.907 176.000 -0.109 0.000 0.972 98 Q CA 0.984 56.756 55.803 -0.052 0.000 0.847 98 Q CB -0.585 28.134 28.738 -0.031 0.000 0.903 98 Q HN 0.087 nan 8.270 nan 0.000 0.433 99 L N 0.493 121.631 121.223 -0.142 0.000 2.027 99 L HA -0.062 4.237 4.340 -0.067 0.000 0.206 99 L C 2.197 178.777 176.870 -0.483 0.000 1.074 99 L CA 2.186 56.869 54.840 -0.261 0.000 0.745 99 L CB -0.867 41.058 42.059 -0.223 0.000 0.898 99 L HN 0.219 nan 8.230 nan 0.000 0.433 100 A N -0.340 122.072 122.820 -0.680 0.000 1.883 100 A HA -0.156 4.123 4.320 -0.067 0.000 0.217 100 A C 2.457 179.856 177.584 -0.309 0.000 1.186 100 A CA 2.061 53.672 52.037 -0.711 0.000 0.624 100 A CB -1.277 17.439 19.000 -0.473 0.000 0.822 100 A HN 0.597 nan 8.150 nan 0.000 0.444 101 A N -0.270 122.434 122.820 -0.193 0.000 1.902 101 A HA 0.169 4.448 4.320 -0.067 0.000 0.217 101 A C 2.489 180.011 177.584 -0.104 0.000 1.181 101 A CA 2.071 54.041 52.037 -0.110 0.000 0.623 101 A CB -0.989 17.967 19.000 -0.073 0.000 0.818 101 A HN 1.112 nan 8.150 nan 0.000 0.443 102 A N -0.559 122.188 122.820 -0.122 0.000 1.972 102 A HA 0.046 4.325 4.320 -0.067 0.000 0.219 102 A C 1.982 179.511 177.584 -0.092 0.000 1.169 102 A CA 1.365 53.345 52.037 -0.096 0.000 0.635 102 A CB -0.460 18.482 19.000 -0.096 0.000 0.810 102 A HN 0.469 nan 8.150 nan 0.000 0.446 103 L N -1.267 119.877 121.223 -0.132 0.000 2.558 103 L HA 0.188 4.488 4.340 -0.067 0.000 0.225 103 L C 1.575 178.406 176.870 -0.064 0.000 1.128 103 L CA 0.459 55.239 54.840 -0.098 0.000 0.868 103 L CB -0.218 41.759 42.059 -0.137 0.000 1.006 103 L HN 0.546 nan 8.230 nan 0.000 0.454 104 G N 0.563 109.321 108.800 -0.069 0.000 2.221 104 G HA2 -0.250 3.670 3.960 -0.067 0.000 0.265 104 G HA3 -0.250 3.670 3.960 -0.067 0.000 0.265 104 G C 0.079 174.963 174.900 -0.027 0.000 1.041 104 G CA -0.017 45.059 45.100 -0.040 0.000 0.807 104 G HN 0.424 nan 8.290 nan 0.000 0.502 105 Q N -0.448 119.324 119.800 -0.047 0.000 2.257 105 Q HA 0.424 4.724 4.340 -0.067 0.000 0.262 105 Q C -0.341 175.665 176.000 0.009 0.000 0.997 105 Q CA -0.880 54.924 55.803 0.001 0.000 0.873 105 Q CB 1.695 30.459 28.738 0.042 0.000 1.312 105 Q HN 0.380 nan 8.270 nan 0.000 0.450 106 D N 0.184 120.615 120.400 0.051 0.000 2.455 106 D HA -0.018 4.582 4.640 -0.067 0.000 0.241 106 D C 0.605 176.967 176.300 0.102 0.000 1.138 106 D CA 0.437 54.472 54.000 0.060 0.000 0.877 106 D CB 1.002 41.838 40.800 0.061 0.000 1.187 106 D HN 0.405 nan 8.370 nan 0.000 0.451 107 T N 3.353 117.960 114.554 0.089 0.000 2.720 107 T HA -0.153 4.156 4.350 -0.067 0.000 0.268 107 T C 1.593 176.408 174.700 0.191 0.000 1.037 107 T CA 0.874 63.058 62.100 0.141 0.000 1.144 107 T CB -0.045 68.886 68.868 0.104 0.000 0.864 107 T HN 0.407 nan 8.240 nan 0.000 0.444 108 K N 1.254 121.734 120.400 0.133 0.000 2.062 108 K HA 0.170 4.450 4.320 -0.067 0.000 0.205 108 K C 2.356 179.021 176.600 0.109 0.000 1.051 108 K CA 0.720 57.079 56.287 0.120 0.000 0.941 108 K CB -0.787 31.761 32.500 0.080 0.000 0.719 108 K HN 0.347 nan 8.250 nan 0.000 0.440 109 L N -0.095 121.188 121.223 0.100 0.000 2.056 109 L HA -0.128 4.171 4.340 -0.067 0.000 0.207 109 L C 2.467 179.378 176.870 0.068 0.000 1.078 109 L CA 0.955 55.838 54.840 0.072 0.000 0.749 109 L CB -0.400 41.700 42.059 0.069 0.000 0.901 109 L HN -0.010 nan 8.230 nan 0.000 0.433 110 F N 0.728 120.666 119.950 -0.020 0.000 2.102 110 F HA -0.226 4.261 4.527 -0.067 0.000 0.298 110 F C 2.469 178.192 175.800 -0.129 0.000 1.105 110 F CA 1.399 59.353 58.000 -0.077 0.000 1.239 110 F CB -0.256 38.703 39.000 -0.069 0.000 0.991 110 F HN -0.008 nan 8.300 nan 0.000 0.474 111 A N -0.033 122.844 122.820 0.095 0.000 1.902 111 A HA -0.203 4.076 4.320 -0.067 0.000 0.217 111 A C 1.982 179.559 177.584 -0.011 0.000 1.181 111 A CA 2.023 54.131 52.037 0.119 0.000 0.623 111 A CB -1.032 18.231 19.000 0.438 0.000 0.818 111 A HN 0.456 nan 8.150 nan 0.000 0.443 112 D N -0.851 119.551 120.400 0.002 0.000 2.144 112 D HA -0.145 4.455 4.640 -0.067 0.000 0.199 112 D C 2.070 178.312 176.300 -0.097 0.000 0.984 112 D CA 1.288 55.280 54.000 -0.014 0.000 0.834 112 D CB -0.314 40.490 40.800 0.007 0.000 0.955 112 D HN 0.521 nan 8.370 nan 0.000 0.465 113 R N 0.363 120.752 120.500 -0.186 0.000 2.081 113 R HA -0.110 4.190 4.340 -0.067 0.000 0.235 113 R C 2.147 178.254 176.300 -0.321 0.000 1.131 113 R CA 0.888 56.846 56.100 -0.237 0.000 0.960 113 R CB -0.017 30.121 30.300 -0.271 0.000 0.856 113 R HN 0.074 nan 8.270 nan 0.000 0.436 114 I N 1.275 121.525 120.570 -0.533 0.000 2.202 114 I HA -0.206 3.924 4.170 -0.067 0.000 0.242 114 I C 2.168 178.151 176.117 -0.222 0.000 1.091 114 I CA 1.341 62.312 61.300 -0.549 0.000 1.368 114 I CB -1.345 35.989 38.000 -1.111 0.000 1.058 114 I HN 0.233 nan 8.210 nan 0.000 0.410 115 E N 0.900 121.046 120.200 -0.091 0.000 2.085 115 E HA -0.238 4.072 4.350 -0.067 0.000 0.194 115 E C 2.158 178.762 176.600 0.007 0.000 0.994 115 E CA 1.209 57.638 56.400 0.048 0.000 0.801 115 E CB -0.245 29.519 29.700 0.107 0.000 0.743 115 E HN 0.611 nan 8.360 nan 0.000 0.453 116 Q N 0.016 119.799 119.800 -0.027 0.000 2.291 116 Q HA -0.031 4.269 4.340 -0.067 0.000 0.205 116 Q C 1.178 177.165 176.000 -0.023 0.000 0.970 116 Q CA 0.579 56.370 55.803 -0.020 0.000 0.876 116 Q CB 0.090 28.812 28.738 -0.026 0.000 0.935 116 Q HN 0.192 nan 8.270 nan 0.000 0.455 117 N N -0.485 118.187 118.700 -0.047 0.000 2.214 117 N HA 0.157 4.857 4.740 -0.067 0.000 0.214 117 N C 0.810 176.309 175.510 -0.018 0.000 1.132 117 N CA 0.225 53.253 53.050 -0.037 0.000 0.856 117 N CB 0.718 39.166 38.487 -0.066 0.000 1.020 117 N HN 0.123 nan 8.380 nan 0.000 0.509 118 A N 1.078 123.898 122.820 -0.000 0.000 2.042 118 A HA -0.162 4.118 4.320 -0.067 0.000 0.222 118 A C 1.843 179.448 177.584 0.036 0.000 1.167 118 A CA 1.359 53.415 52.037 0.031 0.000 0.649 118 A CB -0.004 19.029 19.000 0.055 0.000 0.809 118 A HN 0.128 nan 8.150 nan 0.000 0.457 119 E N -0.386 119.831 120.200 0.028 0.000 2.474 119 E HA 0.044 4.354 4.350 -0.067 0.000 0.195 119 E C 0.300 176.921 176.600 0.035 0.000 1.039 119 E CA -0.010 56.409 56.400 0.031 0.000 0.881 119 E CB 0.102 29.817 29.700 0.025 0.000 0.970 119 E HN 0.520 nan 8.360 nan 0.000 0.486 120 R N 0.484 121.006 120.500 0.036 0.000 2.577 120 R HA 0.259 4.559 4.340 -0.067 0.000 0.269 120 R C 0.833 177.180 176.300 0.079 0.000 1.084 120 R CA -0.049 56.081 56.100 0.051 0.000 1.163 120 R CB 0.593 30.921 30.300 0.046 0.000 1.100 120 R HN 0.072 nan 8.270 nan 0.000 0.547 121 E N -0.073 120.196 120.200 0.115 0.000 2.511 121 E HA 0.145 4.455 4.350 -0.067 0.000 0.209 121 E C -0.774 176.006 176.600 0.301 0.000 0.986 121 E CA 0.012 56.517 56.400 0.174 0.000 0.974 121 E CB 0.646 30.429 29.700 0.138 0.000 1.030 121 E HN 0.297 nan 8.360 nan 0.000 0.490 122 F N 1.750 121.739 119.950 0.066 0.000 2.588 122 F HA 0.427 4.913 4.527 -0.067 0.000 0.314 122 F C -1.682 174.104 175.800 -0.023 0.000 1.134 122 F CA -1.045 56.978 58.000 0.040 0.000 0.961 122 F CB 1.254 40.112 39.000 -0.237 0.000 1.239 122 F HN -0.170 nan 8.300 nan 0.000 0.448 123 I N 2.265 122.621 120.570 -0.357 0.000 2.752 123 I HA 0.485 4.615 4.170 -0.067 0.000 0.295 123 I C -1.993 173.875 176.117 -0.415 0.000 1.219 123 I CA -0.978 60.175 61.300 -0.244 0.000 1.030 123 I CB 2.015 39.955 38.000 -0.100 0.000 1.259 123 I HN 0.465 nan 8.210 nan 0.000 0.423 124 Y N 4.359 124.605 120.300 -0.089 0.000 2.319 124 Y HA 0.390 4.900 4.550 -0.067 0.000 0.328 124 Y C 0.956 176.854 175.900 -0.004 0.000 1.133 124 Y CA -0.185 57.903 58.100 -0.020 0.000 1.265 124 Y CB 1.333 39.844 38.460 0.085 0.000 1.218 124 Y HN 0.533 nan 8.280 nan 0.000 0.508 125 L N 1.977 123.314 121.223 0.190 0.000 2.200 125 L HA 0.233 4.533 4.340 -0.067 0.000 0.200 125 L C -0.100 176.862 176.870 0.153 0.000 1.072 125 L CA 0.487 55.418 54.840 0.153 0.000 0.787 125 L CB 0.212 42.350 42.059 0.132 0.000 0.957 125 L HN 0.426 nan 8.230 nan 0.000 0.459 126 V N -0.228 119.774 119.914 0.146 0.000 3.077 126 V HA 0.442 4.521 4.120 -0.067 0.000 0.299 126 V C -1.482 174.663 176.094 0.086 0.000 1.276 126 V CA -0.603 61.753 62.300 0.094 0.000 0.993 126 V CB 2.567 34.427 31.823 0.062 0.000 1.076 126 V HN 0.181 nan 8.190 nan 0.000 0.434 127 R N 3.288 123.800 120.500 0.020 0.000 2.670 127 R HA 0.683 4.983 4.340 -0.067 0.000 0.289 127 R C 0.619 176.919 176.300 -0.001 0.000 0.965 127 R CA -0.245 55.843 56.100 -0.020 0.000 0.899 127 R CB 1.881 32.089 30.300 -0.155 0.000 1.173 127 R HN 1.463 nan 8.270 nan 0.000 0.456 128 G N 1.534 110.343 108.800 0.015 0.000 2.136 128 G HA2 -0.241 3.679 3.960 -0.067 0.000 0.242 128 G HA3 -0.241 3.679 3.960 -0.067 0.000 0.242 128 G C 0.113 175.052 174.900 0.064 0.000 0.989 128 G CA -0.275 44.848 45.100 0.038 0.000 0.682 128 G HN 0.359 nan 8.290 nan 0.000 0.522 129 L N 1.227 122.480 121.223 0.051 0.000 2.473 129 L HA 0.437 4.736 4.340 -0.067 0.000 0.268 129 L C 1.726 178.624 176.870 0.045 0.000 1.215 129 L CA 0.256 55.123 54.840 0.045 0.000 0.823 129 L CB 0.342 42.421 42.059 0.034 0.000 1.099 129 L HN 0.437 nan 8.230 nan 0.000 0.483 130 T N -1.864 112.710 114.554 0.034 0.000 2.899 130 T HA 0.167 4.476 4.350 -0.067 0.000 0.295 130 T C -1.857 172.851 174.700 0.013 0.000 1.033 130 T CA -1.598 60.515 62.100 0.022 0.000 1.084 130 T CB 1.200 70.071 68.868 0.006 0.000 0.979 130 T HN 0.359 nan 8.240 nan 0.000 0.532 131 P HA -0.114 nan 4.420 nan 0.000 0.217 131 P C 1.142 178.443 177.300 0.002 0.000 1.148 131 P CA 1.138 64.241 63.100 0.004 0.000 0.828 131 P CB 0.041 31.741 31.700 0.000 0.000 0.783 132 E N -0.626 119.574 120.200 -0.001 0.000 2.106 132 E HA -0.184 4.125 4.350 -0.067 0.000 0.192 132 E C 2.164 178.761 176.600 -0.004 0.000 0.984 132 E CA 1.097 57.495 56.400 -0.004 0.000 0.806 132 E CB -0.671 29.025 29.700 -0.007 0.000 0.750 132 E HN 0.400 nan 8.360 nan 0.000 0.458 133 Q N -0.193 119.606 119.800 -0.001 0.000 2.079 133 Q HA -0.063 4.236 4.340 -0.067 0.000 0.200 133 Q C 2.403 178.400 176.000 -0.004 0.000 0.974 133 Q CA 1.246 57.048 55.803 -0.003 0.000 0.840 133 Q CB -0.306 28.434 28.738 0.003 0.000 0.898 133 Q HN 0.423 nan 8.270 nan 0.000 0.430 134 G N 1.029 109.832 108.800 0.004 0.000 2.440 134 G HA2 -0.289 3.630 3.960 -0.067 0.000 0.218 134 G HA3 -0.289 3.630 3.960 -0.067 0.000 0.218 134 G C 1.349 176.245 174.900 -0.006 0.000 1.154 134 G CA 0.618 45.721 45.100 0.005 0.000 0.767 134 G HN 0.183 nan 8.290 nan 0.000 0.552 135 E N 0.754 120.951 120.200 -0.005 0.000 2.118 135 E HA -0.089 4.221 4.350 -0.067 0.000 0.195 135 E C 2.760 179.350 176.600 -0.017 0.000 0.992 135 E CA 1.128 57.522 56.400 -0.009 0.000 0.804 135 E CB -0.659 29.038 29.700 -0.005 0.000 0.741 135 E HN 0.343 nan 8.360 nan 0.000 0.458 136 G N 0.308 109.097 108.800 -0.019 0.000 2.402 136 G HA2 -0.185 3.734 3.960 -0.067 0.000 0.216 136 G HA3 -0.185 3.734 3.960 -0.067 0.000 0.216 136 G C 1.794 176.674 174.900 -0.034 0.000 1.162 136 G CA 0.945 46.031 45.100 -0.024 0.000 0.777 136 G HN 0.222 nan 8.290 nan 0.000 0.539 137 V N 1.512 121.402 119.914 -0.039 0.000 2.379 137 V HA -0.073 4.007 4.120 -0.067 0.000 0.245 137 V C 2.740 178.795 176.094 -0.064 0.000 1.044 137 V CA 0.822 63.089 62.300 -0.055 0.000 1.036 137 V CB -0.309 31.480 31.823 -0.057 0.000 0.664 137 V HN 0.242 nan 8.190 nan 0.000 0.453 138 I N 1.031 121.567 120.570 -0.057 0.000 2.286 138 I HA -0.184 3.946 4.170 -0.067 0.000 0.248 138 I C 2.661 178.744 176.117 -0.056 0.000 1.115 138 I CA 1.835 63.095 61.300 -0.065 0.000 1.392 138 I CB -1.537 36.437 38.000 -0.043 0.000 1.065 138 I HN 0.321 nan 8.210 nan 0.000 0.418 139 A N 0.733 123.529 122.820 -0.041 0.000 2.070 139 A HA -0.123 4.156 4.320 -0.067 0.000 0.220 139 A C 2.304 179.865 177.584 -0.039 0.000 1.159 139 A CA 0.937 52.953 52.037 -0.034 0.000 0.656 139 A CB -0.719 18.266 19.000 -0.026 0.000 0.800 139 A HN 0.444 nan 8.150 nan 0.000 0.453 140 L N -1.539 119.656 121.223 -0.048 0.000 2.362 140 L HA -0.079 4.221 4.340 -0.067 0.000 0.219 140 L C 0.590 177.430 176.870 -0.050 0.000 1.134 140 L CA 0.852 55.664 54.840 -0.047 0.000 0.807 140 L CB -0.440 41.587 42.059 -0.053 0.000 0.927 140 L HN 0.358 nan 8.230 nan 0.000 0.447 141 K N 0.090 120.452 120.400 -0.063 0.000 3.150 141 K HA -0.153 4.127 4.320 -0.067 0.000 0.267 141 K C -0.456 176.097 176.600 -0.079 0.000 1.028 141 K CA -0.090 56.155 56.287 -0.071 0.000 0.753 141 K CB -1.745 30.727 32.500 -0.047 0.000 1.288 141 K HN 0.082 nan 8.250 nan 0.000 0.473 142 V N 1.368 121.223 119.914 -0.098 0.000 2.470 142 V HA 0.084 4.164 4.120 -0.067 0.000 0.276 142 V C -1.610 174.403 176.094 -0.136 0.000 1.040 142 V CA -1.238 61.015 62.300 -0.079 0.000 1.008 142 V CB 0.607 32.399 31.823 -0.051 0.000 0.990 142 V HN 0.142 nan 8.190 nan 0.000 0.477 143 P HA 0.171 nan 4.420 nan 0.000 0.264 143 P C 0.948 178.141 177.300 -0.177 0.000 1.183 143 P CA 1.330 64.364 63.100 -0.110 0.000 0.763 143 P CB 0.463 32.147 31.700 -0.027 0.000 0.807 144 G N 1.155 109.760 108.800 -0.325 0.000 2.159 144 G HA2 -0.195 3.725 3.960 -0.067 0.000 0.256 144 G HA3 -0.195 3.725 3.960 -0.067 0.000 0.256 144 G C -0.038 174.391 174.900 -0.785 0.000 0.977 144 G CA -0.148 44.715 45.100 -0.396 0.000 0.652 144 G HN 0.533 nan 8.290 nan 0.000 0.531 145 V N 0.694 120.028 119.914 -0.967 0.000 2.398 145 V HA 0.741 4.821 4.120 -0.067 0.000 0.286 145 V C -0.230 175.171 176.094 -1.154 0.000 1.026 145 V CA -0.738 61.067 62.300 -0.825 0.000 0.868 145 V CB 1.024 32.605 31.823 -0.402 0.000 0.982 145 V HN 0.280 nan 8.190 nan 0.000 0.443 146 Y N 1.582 121.478 120.300 -0.674 0.000 2.545 146 Y HA 0.624 5.133 4.550 -0.067 0.000 0.348 146 Y C 0.378 176.066 175.900 -0.353 0.000 1.002 146 Y CA -0.938 56.800 58.100 -0.604 0.000 1.039 146 Y CB 2.293 40.162 38.460 -0.985 0.000 1.271 146 Y HN 0.598 nan 8.280 nan 0.000 0.467 147 S N 2.027 117.772 115.700 0.076 0.000 2.475 147 S HA 0.793 5.223 4.470 -0.067 0.000 0.298 147 S C -0.994 173.773 174.600 0.278 0.000 1.119 147 S CA -0.611 57.680 58.200 0.152 0.000 1.085 147 S CB 1.097 64.347 63.200 0.082 0.000 1.028 147 S HN 0.609 nan 8.310 nan 0.000 0.489 148 I N 1.688 122.447 120.570 0.315 0.000 2.465 148 I HA 0.307 4.437 4.170 -0.067 0.000 0.291 148 I C -0.277 175.924 176.117 0.140 0.000 1.014 148 I CA -0.597 60.873 61.300 0.283 0.000 1.093 148 I CB 2.092 40.325 38.000 0.388 0.000 1.267 148 I HN 0.748 nan 8.210 nan 0.000 0.431 149 E N 6.174 126.410 120.200 0.059 0.000 2.180 149 E HA 0.216 4.525 4.350 -0.067 0.000 0.283 149 E C -0.754 175.756 176.600 -0.149 0.000 1.061 149 E CA -0.031 56.328 56.400 -0.068 0.000 0.861 149 E CB 1.020 30.659 29.700 -0.103 0.000 1.056 149 E HN 0.444 nan 8.360 nan 0.000 0.407 150 E N 2.023 122.104 120.200 -0.199 0.000 2.355 150 E HA 0.468 4.777 4.350 -0.067 0.000 0.261 150 E C -0.970 175.390 176.600 -0.400 0.000 0.943 150 E CA -0.884 55.407 56.400 -0.182 0.000 0.806 150 E CB 1.389 31.084 29.700 -0.008 0.000 1.286 150 E HN 0.245 nan 8.360 nan 0.000 0.424 151 F N 0.578 120.558 119.950 0.049 0.000 2.520 151 F HA 0.469 4.955 4.527 -0.067 0.000 0.322 151 F C 0.200 175.995 175.800 -0.009 0.000 1.103 151 F CA -0.775 57.247 58.000 0.036 0.000 0.926 151 F CB 1.820 40.827 39.000 0.012 0.000 1.154 151 F HN 0.095 nan 8.300 nan 0.000 0.453 152 R N 2.438 123.030 120.500 0.153 0.000 2.599 152 R HA 0.515 4.815 4.340 -0.067 0.000 0.295 152 R C -0.738 175.446 176.300 -0.194 0.000 0.963 152 R CA -0.888 55.181 56.100 -0.051 0.000 0.883 152 R CB 1.145 31.378 30.300 -0.112 0.000 1.171 152 R HN 0.549 nan 8.270 nan 0.000 0.450 153 R N 3.206 123.506 120.500 -0.332 0.000 2.438 153 R HA 0.253 4.553 4.340 -0.067 0.000 0.287 153 R C -0.877 174.884 176.300 -0.898 0.000 1.077 153 R CA 0.166 55.982 56.100 -0.472 0.000 1.034 153 R CB 0.339 30.400 30.300 -0.398 0.000 0.993 153 R HN 0.430 nan 8.270 nan 0.000 0.459 154 F N 1.676 121.349 119.950 -0.461 0.000 2.532 154 F HA 0.334 4.820 4.527 -0.068 0.000 0.321 154 F C -0.300 175.154 175.800 -0.576 0.000 1.089 154 F CA -0.818 56.960 58.000 -0.371 0.000 0.926 154 F CB 1.469 40.384 39.000 -0.141 0.000 1.168 154 F HN 0.317 nan 8.300 nan 0.000 0.459 155 Y N 2.936 123.346 120.300 0.183 0.000 2.712 155 Y HA 0.321 4.832 4.550 -0.065 0.000 0.328 155 Y C -1.934 174.011 175.900 0.074 0.000 0.995 155 Y CA -2.425 55.731 58.100 0.093 0.000 1.283 155 Y CB 0.543 39.033 38.460 0.050 0.000 1.092 155 Y HN 0.353 nan 8.280 nan 0.000 0.519 156 P HA -0.210 nan 4.420 nan 0.000 0.216 156 P C 1.258 178.590 177.300 0.055 0.000 1.150 156 P CA 1.807 64.953 63.100 0.077 0.000 0.837 156 P CB 0.435 32.159 31.700 0.039 0.000 0.786 157 A N -1.384 121.470 122.820 0.056 0.000 2.208 157 A HA 0.396 4.675 4.320 -0.067 0.000 0.209 157 A C 1.645 179.223 177.584 -0.009 0.000 1.161 157 A CA 0.951 52.992 52.037 0.008 0.000 0.782 157 A CB -1.334 17.666 19.000 0.000 0.000 0.816 157 A HN 0.274 nan 8.150 nan 0.000 0.477 158 G N 1.116 109.937 108.800 0.035 0.000 2.660 158 G HA2 -0.499 3.421 3.960 -0.067 0.000 0.321 158 G HA3 -0.499 3.421 3.960 -0.067 0.000 0.321 158 G C 1.012 175.831 174.900 -0.136 0.000 1.246 158 G CA 1.191 46.285 45.100 -0.010 0.000 1.000 158 G HN 0.960 nan 8.290 nan 0.000 0.550 159 E N 0.281 120.393 120.200 -0.148 0.000 2.265 159 E HA -0.025 4.284 4.350 -0.067 0.000 0.196 159 E C 2.453 178.899 176.600 -0.255 0.000 0.996 159 E CA 1.785 58.056 56.400 -0.215 0.000 0.832 159 E CB -0.287 29.367 29.700 -0.076 0.000 0.756 159 E HN 0.447 nan 8.360 nan 0.000 0.491 160 V N 0.994 120.717 119.914 -0.318 0.000 2.469 160 V HA -0.152 3.927 4.120 -0.067 0.000 0.251 160 V C 1.855 177.830 176.094 -0.198 0.000 1.064 160 V CA 1.573 63.585 62.300 -0.479 0.000 1.066 160 V CB 0.265 31.917 31.823 -0.285 0.000 0.667 160 V HN 0.338 nan 8.190 nan 0.000 0.461 161 V N -0.795 119.040 119.914 -0.132 0.000 2.925 161 V HA 0.555 4.634 4.120 -0.067 0.000 0.361 161 V C 1.564 177.595 176.094 -0.104 0.000 1.361 161 V CA 0.481 62.749 62.300 -0.054 0.000 1.184 161 V CB 0.437 32.256 31.823 -0.006 0.000 1.245 161 V HN 0.348 nan 8.190 nan 0.000 0.575 162 A N 0.110 122.767 122.820 -0.272 0.000 1.865 162 A HA -0.245 4.035 4.320 -0.067 0.000 0.217 162 A C 1.711 179.095 177.584 -0.332 0.000 1.191 162 A CA 2.627 54.335 52.037 -0.549 0.000 0.623 162 A CB -0.698 17.576 19.000 -1.211 0.000 0.826 162 A HN 0.780 nan 8.150 nan 0.000 0.444 163 H N -0.592 118.474 119.070 -0.007 0.000 2.389 163 H HA 0.192 4.707 4.556 -0.067 0.000 0.299 163 H C 2.393 177.845 175.328 0.206 0.000 1.081 163 H CA 1.247 57.392 56.048 0.162 0.000 1.345 163 H CB -0.153 29.707 29.762 0.164 0.000 1.393 163 H HN 0.535 nan 8.280 nan 0.000 0.520 164 A N 0.512 123.483 122.820 0.251 0.000 1.873 164 A HA -0.116 4.164 4.320 -0.067 0.000 0.215 164 A C 2.499 180.264 177.584 0.302 0.000 1.186 164 A CA 1.681 53.886 52.037 0.280 0.000 0.616 164 A CB -0.762 18.323 19.000 0.141 0.000 0.823 164 A HN 0.237 nan 8.150 nan 0.000 0.442 165 V N -0.915 119.086 119.914 0.146 0.000 2.323 165 V HA 0.226 4.306 4.120 -0.067 0.000 0.244 165 V C 1.871 177.995 176.094 0.050 0.000 1.041 165 V CA 1.253 63.615 62.300 0.103 0.000 1.025 165 V CB -1.723 30.150 31.823 0.084 0.000 0.656 165 V HN 1.204 nan 8.190 nan 0.000 0.451 166 G N 0.617 109.419 108.800 0.004 0.000 2.553 166 G HA2 -0.196 3.723 3.960 -0.067 0.000 0.242 166 G HA3 -0.196 3.723 3.960 -0.067 0.000 0.242 166 G C -0.428 174.410 174.900 -0.103 0.000 1.277 166 G CA 0.169 45.228 45.100 -0.069 0.000 0.910 166 G HN 1.198 nan 8.290 nan 0.000 0.576 167 F N -2.673 117.220 119.950 -0.096 0.000 2.773 167 F HA 0.788 5.274 4.527 -0.069 0.000 0.314 167 F C 0.077 175.911 175.800 0.057 0.000 1.160 167 F CA -0.408 57.546 58.000 -0.077 0.000 0.920 167 F CB 0.948 39.847 39.000 -0.169 0.000 1.323 167 F HN 1.134 nan 8.300 nan 0.000 0.457 168 T N -1.193 113.605 114.554 0.406 0.000 2.943 168 T HA 0.584 4.894 4.350 -0.067 0.000 0.284 168 T C -0.721 174.157 174.700 0.297 0.000 1.015 168 T CA -0.498 61.744 62.100 0.235 0.000 1.042 168 T CB 1.650 70.616 68.868 0.164 0.000 1.055 168 T HN 0.803 nan 8.240 nan 0.000 0.500 169 D N 0.360 120.862 120.400 0.170 0.000 2.478 169 D HA 0.173 4.773 4.640 -0.067 0.000 0.269 169 D C 1.914 178.256 176.300 0.070 0.000 1.232 169 D CA -0.439 53.645 54.000 0.140 0.000 1.059 169 D CB -0.160 40.695 40.800 0.091 0.000 1.104 169 D HN 0.452 nan 8.370 nan 0.000 0.566 170 V N -2.380 117.554 119.914 0.033 0.000 2.453 170 V HA -0.196 3.884 4.120 -0.067 0.000 0.252 170 V C 0.867 176.947 176.094 -0.024 0.000 1.068 170 V CA 1.938 64.231 62.300 -0.013 0.000 1.070 170 V CB -0.789 31.014 31.823 -0.034 0.000 0.664 170 V HN 0.433 nan 8.190 nan 0.000 0.461 171 D N -0.386 120.014 120.400 0.000 0.000 2.325 171 D HA 0.117 4.716 4.640 -0.067 0.000 0.225 171 D C 0.894 177.208 176.300 0.022 0.000 1.096 171 D CA 0.951 54.955 54.000 0.007 0.000 0.844 171 D CB 0.087 40.896 40.800 0.015 0.000 0.925 171 D HN 0.657 nan 8.370 nan 0.000 0.513 172 D N 0.569 120.986 120.400 0.028 0.000 3.068 172 D HA -0.177 4.423 4.640 -0.067 0.000 0.218 172 D C -0.439 175.879 176.300 0.030 0.000 1.145 172 D CA 0.489 54.510 54.000 0.034 0.000 0.896 172 D CB -0.747 40.078 40.800 0.041 0.000 1.105 172 D HN 0.233 nan 8.370 nan 0.000 0.423 173 R N -0.113 120.404 120.500 0.029 0.000 2.349 173 R HA 0.589 4.889 4.340 -0.067 0.000 0.299 173 R C 0.994 177.302 176.300 0.013 0.000 1.027 173 R CA -0.102 56.007 56.100 0.015 0.000 0.958 173 R CB 1.214 31.517 30.300 0.005 0.000 1.047 173 R HN 0.137 nan 8.270 nan 0.000 0.468 174 G N 1.767 110.565 108.800 -0.004 0.000 2.272 174 G HA2 -0.099 3.821 3.960 -0.067 0.000 0.247 174 G HA3 -0.099 3.821 3.960 -0.067 0.000 0.247 174 G C 0.492 175.334 174.900 -0.097 0.000 1.272 174 G CA -0.138 44.939 45.100 -0.038 0.000 0.921 174 G HN 0.522 nan 8.290 nan 0.000 0.495 175 R N 0.817 121.203 120.500 -0.191 0.000 2.225 175 R HA 0.146 4.445 4.340 -0.067 0.000 0.194 175 R C 0.017 176.058 176.300 -0.431 0.000 0.949 175 R CA 0.687 56.621 56.100 -0.276 0.000 1.088 175 R CB 0.495 30.652 30.300 -0.238 0.000 1.106 175 R HN 0.615 nan 8.270 nan 0.000 0.566 176 E N -1.168 118.671 120.200 -0.601 0.000 2.429 176 E HA 0.411 4.721 4.350 -0.067 0.000 0.276 176 E C -0.095 176.290 176.600 -0.358 0.000 0.953 176 E CA -0.107 55.992 56.400 -0.502 0.000 0.787 176 E CB 1.698 30.982 29.700 -0.693 0.000 1.307 176 E HN 0.251 nan 8.360 nan 0.000 0.458 177 G N 1.621 110.241 108.800 -0.300 0.000 2.581 177 G HA2 -0.311 3.609 3.960 -0.067 0.000 0.291 177 G HA3 -0.311 3.609 3.960 -0.067 0.000 0.291 177 G C 1.001 175.592 174.900 -0.516 0.000 1.277 177 G CA 0.163 45.048 45.100 -0.358 0.000 0.959 177 G HN 0.468 nan 8.290 nan 0.000 0.554 178 I N 1.563 122.027 120.570 -0.177 0.000 2.264 178 I HA -0.109 4.021 4.170 -0.067 0.000 0.248 178 I C 2.748 178.896 176.117 0.052 0.000 1.111 178 I CA 2.205 63.521 61.300 0.027 0.000 1.382 178 I CB -1.242 36.841 38.000 0.138 0.000 1.060 178 I HN 0.577 nan 8.210 nan 0.000 0.418 179 E N 0.265 120.468 120.200 0.006 0.000 2.130 179 E HA -0.254 4.055 4.350 -0.067 0.000 0.196 179 E C 2.150 178.738 176.600 -0.019 0.000 0.998 179 E CA 1.225 57.643 56.400 0.030 0.000 0.806 179 E CB -0.270 29.448 29.700 0.031 0.000 0.738 179 E HN 0.331 nan 8.360 nan 0.000 0.459 180 L N 0.565 121.714 121.223 -0.122 0.000 2.102 180 L HA 0.095 4.394 4.340 -0.067 0.000 0.202 180 L C 2.239 179.017 176.870 -0.154 0.000 1.076 180 L CA 1.891 56.643 54.840 -0.147 0.000 0.761 180 L CB -0.954 40.977 42.059 -0.214 0.000 0.921 180 L HN -0.009 nan 8.230 nan 0.000 0.444 181 A N -0.837 121.846 122.820 -0.228 0.000 1.917 181 A HA -0.217 4.063 4.320 -0.067 0.000 0.219 181 A C 1.682 179.048 177.584 -0.364 0.000 1.182 181 A CA 2.103 53.960 52.037 -0.300 0.000 0.633 181 A CB -0.967 17.837 19.000 -0.326 0.000 0.819 181 A HN 0.479 nan 8.150 nan 0.000 0.448 182 F N -0.808 119.100 119.950 -0.069 0.000 2.684 182 F HA 0.182 4.668 4.527 -0.068 0.000 0.298 182 F C 1.293 177.137 175.800 0.074 0.000 1.120 182 F CA -0.235 57.772 58.000 0.013 0.000 1.332 182 F CB 0.051 39.059 39.000 0.013 0.000 0.986 182 F HN 0.247 nan 8.300 nan 0.000 0.524 183 D N 1.053 121.514 120.400 0.101 0.000 2.149 183 D HA -0.272 4.328 4.640 -0.067 0.000 0.194 183 D C 2.206 178.561 176.300 0.091 0.000 1.001 183 D CA 1.801 55.845 54.000 0.073 0.000 0.849 183 D CB 0.142 40.944 40.800 0.004 0.000 0.939 183 D HN 0.454 nan 8.370 nan 0.000 0.449 184 E N -0.796 119.455 120.200 0.086 0.000 2.077 184 E HA -0.189 4.120 4.350 -0.067 0.000 0.193 184 E C 1.970 178.666 176.600 0.160 0.000 0.989 184 E CA 0.879 57.333 56.400 0.091 0.000 0.800 184 E CB -0.318 29.421 29.700 0.066 0.000 0.746 184 E HN 0.562 nan 8.360 nan 0.000 0.452 185 W N 0.971 122.304 121.300 0.055 0.000 2.379 185 W HA -0.160 4.460 4.660 -0.067 0.000 0.307 185 W C 1.656 178.204 176.519 0.050 0.000 1.200 185 W CA 0.964 58.357 57.345 0.080 0.000 1.297 185 W CB -0.192 29.378 29.460 0.183 0.000 1.140 185 W HN 0.120 nan 8.180 nan 0.000 0.507 186 L N 0.855 122.221 121.223 0.238 0.000 2.072 186 L HA -0.124 4.175 4.340 -0.067 0.000 0.205 186 L C 2.868 179.718 176.870 -0.033 0.000 1.079 186 L CA 1.320 56.211 54.840 0.085 0.000 0.752 186 L CB -1.313 40.828 42.059 0.137 0.000 0.906 186 L HN -0.110 nan 8.230 nan 0.000 0.436 187 A N -0.089 122.723 122.820 -0.013 0.000 1.933 187 A HA 0.171 4.450 4.320 -0.067 0.000 0.218 187 A C 1.519 179.058 177.584 -0.075 0.000 1.175 187 A CA 1.212 53.224 52.037 -0.043 0.000 0.628 187 A CB -0.917 18.074 19.000 -0.016 0.000 0.814 187 A HN 0.500 nan 8.150 nan 0.000 0.444 188 G N -1.939 106.808 108.800 -0.089 0.000 2.698 188 G HA2 0.048 3.968 3.960 -0.067 0.000 0.233 188 G HA3 0.048 3.968 3.960 -0.067 0.000 0.233 188 G C 0.035 174.898 174.900 -0.062 0.000 1.352 188 G CA 0.526 45.568 45.100 -0.096 0.000 0.879 188 G HN 1.902 nan 8.290 nan 0.000 0.567 189 V N -2.228 117.654 119.914 -0.053 0.000 2.444 189 V HA 0.794 4.874 4.120 -0.067 0.000 0.294 189 V C -1.994 174.087 176.094 -0.022 0.000 1.022 189 V CA -1.582 60.695 62.300 -0.037 0.000 0.850 189 V CB 1.943 33.742 31.823 -0.039 0.000 0.992 189 V HN 0.911 nan 8.190 nan 0.000 0.426 190 P HA 0.331 nan 4.420 nan 0.000 0.272 190 P C 0.436 177.730 177.300 -0.010 0.000 1.223 190 P CA 0.511 63.612 63.100 0.002 0.000 0.784 190 P CB 1.176 32.877 31.700 0.001 0.000 0.923 191 G N 1.669 110.472 108.800 0.005 0.000 2.543 191 G HA2 0.495 4.415 3.960 -0.067 0.000 0.290 191 G HA3 0.495 4.415 3.960 -0.067 0.000 0.290 191 G C -0.900 173.985 174.900 -0.026 0.000 1.310 191 G CA -0.616 44.480 45.100 -0.007 0.000 1.025 191 G HN 0.429 nan 8.290 nan 0.000 0.502 192 K N -0.301 120.081 120.400 -0.031 0.000 2.513 192 K HA 0.377 4.656 4.320 -0.067 0.000 0.251 192 K C -0.867 175.742 176.600 0.015 0.000 0.939 192 K CA -0.608 55.655 56.287 -0.041 0.000 0.793 192 K CB 2.691 35.108 32.500 -0.139 0.000 1.241 192 K HN 0.309 nan 8.250 nan 0.000 0.431 193 R N 2.299 122.823 120.500 0.040 0.000 2.360 193 R HA 0.166 4.466 4.340 -0.067 0.000 0.318 193 R C -0.807 175.547 176.300 0.090 0.000 0.950 193 R CA -0.619 55.514 56.100 0.055 0.000 0.837 193 R CB 1.839 32.157 30.300 0.029 0.000 1.165 193 R HN 0.539 nan 8.270 nan 0.000 0.458 194 Q N 2.874 122.736 119.800 0.104 0.000 2.295 194 Q HA 0.217 4.517 4.340 -0.067 0.000 0.259 194 Q C -0.964 175.012 176.000 -0.040 0.000 0.976 194 Q CA -0.200 55.613 55.803 0.017 0.000 0.923 194 Q CB 1.120 29.868 28.738 0.017 0.000 1.185 194 Q HN 0.321 nan 8.270 nan 0.000 0.410 195 V N 6.524 126.386 119.914 -0.086 0.000 2.334 195 V HA 0.295 4.375 4.120 -0.067 0.000 0.281 195 V C -0.555 175.501 176.094 -0.063 0.000 1.016 195 V CA -0.832 61.438 62.300 -0.051 0.000 0.832 195 V CB 0.757 32.564 31.823 -0.028 0.000 0.999 195 V HN 0.632 nan 8.190 nan 0.000 0.439 196 L N 3.362 124.560 121.223 -0.041 0.000 2.296 196 L HA 0.783 5.083 4.340 -0.067 0.000 0.286 196 L C -0.286 176.578 176.870 -0.010 0.000 1.023 196 L CA -0.180 54.639 54.840 -0.036 0.000 0.812 196 L CB 0.966 43.002 42.059 -0.039 0.000 1.223 196 L HN 0.377 nan 8.230 nan 0.000 0.421 197 K N 1.107 121.506 120.400 -0.002 0.000 2.313 197 K HA 0.424 4.703 4.320 -0.067 0.000 0.235 197 K C -0.879 175.730 176.600 0.014 0.000 1.035 197 K CA -0.957 55.340 56.287 0.017 0.000 0.868 197 K CB 1.242 33.763 32.500 0.035 0.000 1.232 197 K HN 0.853 nan 8.250 nan 0.000 0.459 198 D N 0.749 121.162 120.400 0.022 0.000 2.363 198 D HA -0.008 4.591 4.640 -0.067 0.000 0.240 198 D C 0.130 176.440 176.300 0.017 0.000 1.236 198 D CA -0.056 53.955 54.000 0.018 0.000 0.927 198 D CB 0.684 41.498 40.800 0.023 0.000 1.150 198 D HN 0.265 nan 8.370 nan 0.000 0.458 208 Q N 1.391 121.202 119.800 0.020 0.000 2.389 208 Q HA 0.690 4.990 4.340 -0.067 0.000 0.277 208 Q C -1.266 174.755 176.000 0.036 0.000 1.082 208 Q CA -0.631 55.188 55.803 0.026 0.000 0.810 208 Q CB 2.949 31.702 28.738 0.025 0.000 1.374 208 Q HN 0.685 nan 8.270 nan 0.000 0.422 209 V N 2.419 122.352 119.914 0.032 0.000 2.364 209 V HA 0.408 4.488 4.120 -0.067 0.000 0.272 209 V C 0.053 176.163 176.094 0.027 0.000 1.036 209 V CA -0.295 62.023 62.300 0.030 0.000 0.880 209 V CB 1.035 32.874 31.823 0.027 0.000 0.991 209 V HN 0.828 nan 8.190 nan 0.000 0.460 210 T N 2.470 117.039 114.554 0.027 0.000 2.864 210 T HA 0.618 4.928 4.350 -0.067 0.000 0.310 210 T C -0.609 174.081 174.700 -0.018 0.000 1.040 210 T CA -0.819 61.288 62.100 0.012 0.000 0.977 210 T CB 0.784 69.672 68.868 0.035 0.000 0.976 210 T HN 0.761 nan 8.240 nan 0.000 0.459 211 K N 2.562 122.952 120.400 -0.016 0.000 6.265 211 K HA -0.155 4.125 4.320 -0.067 0.000 0.828 211 K C -0.930 175.662 176.600 -0.013 0.000 2.300 211 K CA -0.238 56.035 56.287 -0.024 0.000 1.674 211 K CB -0.238 32.234 32.500 -0.046 0.000 2.471 211 K HN 0.814 nan 8.250 nan 0.000 0.229 212 N N 1.906 120.602 118.700 -0.007 0.000 2.444 212 N HA 0.378 5.078 4.740 -0.067 0.000 0.255 212 N C -0.616 174.896 175.510 0.002 0.000 1.255 212 N CA 0.626 53.677 53.050 0.003 0.000 0.933 212 N CB 1.116 39.604 38.487 0.002 0.000 1.143 212 N HN 0.593 nan 8.380 nan 0.000 0.453 213 A N 2.022 124.853 122.820 0.018 0.000 2.363 213 A HA 0.312 4.591 4.320 -0.067 0.000 0.270 213 A C 0.121 177.707 177.584 0.004 0.000 1.121 213 A CA -0.354 51.696 52.037 0.021 0.000 0.800 213 A CB 0.213 19.250 19.000 0.063 0.000 1.052 213 A HN 0.693 nan 8.150 nan 0.000 0.493 214 K N 3.466 123.857 120.400 -0.016 0.000 2.274 214 K HA 0.494 4.773 4.320 -0.067 0.000 0.262 214 K C -2.660 173.908 176.600 -0.053 0.000 0.961 214 K CA -2.178 54.086 56.287 -0.037 0.000 0.833 214 K CB 1.422 33.893 32.500 -0.049 0.000 1.102 214 K HN 0.483 nan 8.250 nan 0.000 0.436 215 P HA 0.075 nan 4.420 nan 0.000 0.272 215 P C -0.038 177.200 177.300 -0.103 0.000 1.223 215 P CA -0.281 62.781 63.100 -0.064 0.000 0.784 215 P CB 0.807 32.478 31.700 -0.048 0.000 0.923 216 G N 1.788 110.519 108.800 -0.115 0.000 2.651 216 G HA2 0.233 4.152 3.960 -0.067 0.000 0.260 216 G HA3 0.233 4.152 3.960 -0.067 0.000 0.260 216 G C -0.545 174.223 174.900 -0.220 0.000 1.216 216 G CA -0.559 44.436 45.100 -0.176 0.000 0.913 216 G HN 0.413 nan 8.290 nan 0.000 0.535 217 K N -0.095 120.069 120.400 -0.394 0.000 2.164 217 K HA 0.389 4.669 4.320 -0.067 0.000 0.258 217 K C 0.043 176.560 176.600 -0.138 0.000 0.951 217 K CA -0.376 55.627 56.287 -0.473 0.000 0.844 217 K CB 1.571 33.300 32.500 -1.284 0.000 1.099 217 K HN 0.396 nan 8.250 nan 0.000 0.435 218 T N 2.224 116.797 114.554 0.032 0.000 2.932 218 T HA 0.139 4.449 4.350 -0.067 0.000 0.312 218 T C -0.538 174.358 174.700 0.327 0.000 1.071 218 T CA -0.068 62.117 62.100 0.142 0.000 1.128 218 T CB 0.235 69.163 68.868 0.100 0.000 0.984 218 T HN 0.228 nan 8.240 nan 0.000 0.549 219 L N 2.445 123.794 121.223 0.210 0.000 2.438 219 L HA 0.702 5.002 4.340 -0.067 0.000 0.270 219 L C -0.727 176.140 176.870 -0.005 0.000 0.972 219 L CA -0.620 54.285 54.840 0.109 0.000 0.831 219 L CB 1.403 43.470 42.059 0.013 0.000 1.273 219 L HN 0.731 nan 8.230 nan 0.000 0.405 220 A N 5.988 128.779 122.820 -0.048 0.000 2.260 220 A HA 0.675 4.955 4.320 -0.067 0.000 0.314 220 A C -0.445 177.077 177.584 -0.102 0.000 1.257 220 A CA -0.573 51.435 52.037 -0.048 0.000 0.871 220 A CB 0.221 19.207 19.000 -0.024 0.000 1.166 220 A HN 0.762 nan 8.150 nan 0.000 0.522 221 L N 1.931 123.105 121.223 -0.080 0.000 2.475 221 L HA 0.185 4.485 4.340 -0.067 0.000 0.253 221 L C 1.849 178.685 176.870 -0.057 0.000 1.198 221 L CA 0.100 54.887 54.840 -0.089 0.000 0.814 221 L CB 1.018 43.053 42.059 -0.040 0.000 1.134 221 L HN 0.954 nan 8.230 nan 0.000 0.478 222 S N -0.213 115.458 115.700 -0.047 0.000 2.461 222 S HA 0.043 4.473 4.470 -0.067 0.000 0.228 222 S C 0.880 175.475 174.600 -0.009 0.000 1.005 222 S CA -0.065 58.119 58.200 -0.027 0.000 0.942 222 S CB -0.157 63.030 63.200 -0.022 0.000 0.776 222 S HN 0.327 nan 8.310 nan 0.000 0.514 223 I N 3.649 124.217 120.570 -0.003 0.000 2.775 223 I HA 0.091 4.220 4.170 -0.067 0.000 0.290 223 I C 0.247 176.372 176.117 0.012 0.000 1.203 223 I CA 0.368 61.674 61.300 0.010 0.000 1.433 223 I CB -0.156 37.856 38.000 0.021 0.000 1.354 223 I HN 0.275 nan 8.210 nan 0.000 0.579 224 D N 6.359 126.770 120.400 0.018 0.000 2.412 224 D HA 0.073 4.673 4.640 -0.067 0.000 0.224 224 D C 0.885 177.204 176.300 0.033 0.000 1.093 224 D CA -0.576 53.436 54.000 0.021 0.000 0.850 224 D CB 1.123 41.935 40.800 0.019 0.000 1.046 224 D HN 0.369 nan 8.370 nan 0.000 0.507 225 L N 5.403 126.645 121.223 0.031 0.000 2.129 225 L HA -0.178 4.122 4.340 -0.067 0.000 0.212 225 L C 2.122 179.036 176.870 0.072 0.000 1.087 225 L CA 1.765 56.631 54.840 0.042 0.000 0.757 225 L CB -0.162 41.909 42.059 0.019 0.000 0.896 225 L HN 0.379 nan 8.230 nan 0.000 0.434 226 R N -1.417 119.118 120.500 0.059 0.000 2.073 226 R HA -0.144 4.155 4.340 -0.067 0.000 0.234 226 R C 2.127 178.491 176.300 0.106 0.000 1.134 226 R CA 1.509 57.659 56.100 0.083 0.000 0.952 226 R CB -0.572 29.758 30.300 0.050 0.000 0.850 226 R HN 0.269 nan 8.270 nan 0.000 0.433 227 L N 0.664 121.927 121.223 0.066 0.000 2.109 227 L HA -0.130 4.170 4.340 -0.067 0.000 0.207 227 L C 2.588 179.496 176.870 0.064 0.000 1.086 227 L CA 1.489 56.358 54.840 0.049 0.000 0.760 227 L CB -0.499 41.575 42.059 0.024 0.000 0.910 227 L HN 0.098 nan 8.230 nan 0.000 0.437 228 Q N -1.247 118.600 119.800 0.078 0.000 2.084 228 Q HA -0.284 4.015 4.340 -0.067 0.000 0.202 228 Q C 2.245 178.324 176.000 0.132 0.000 0.978 228 Q CA 1.877 57.732 55.803 0.087 0.000 0.844 228 Q CB -0.494 28.287 28.738 0.072 0.000 0.898 228 Q HN 0.520 nan 8.270 nan 0.000 0.426 229 Y N -0.007 120.310 120.300 0.029 0.000 2.200 229 Y HA -0.188 4.325 4.550 -0.061 0.000 0.290 229 Y C 1.854 177.809 175.900 0.091 0.000 1.137 229 Y CA 1.580 59.711 58.100 0.052 0.000 1.163 229 Y CB -0.473 38.001 38.460 0.022 0.000 0.988 229 Y HN 0.317 nan 8.280 nan 0.000 0.518 230 L N 0.755 121.990 121.223 0.019 0.000 2.012 230 L HA -0.120 4.180 4.340 -0.067 0.000 0.210 230 L C 2.408 179.230 176.870 -0.081 0.000 1.073 230 L CA 2.381 57.184 54.840 -0.062 0.000 0.748 230 L CB -1.377 40.684 42.059 0.004 0.000 0.891 230 L HN 0.216 nan 8.230 nan 0.000 0.431 231 A N -1.142 121.665 122.820 -0.021 0.000 1.877 231 A HA -0.316 3.964 4.320 -0.067 0.000 0.216 231 A C 2.300 179.878 177.584 -0.009 0.000 1.186 231 A CA 1.878 53.909 52.037 -0.010 0.000 0.620 231 A CB -1.223 17.792 19.000 0.024 0.000 0.822 231 A HN 0.794 nan 8.150 nan 0.000 0.443 232 H N -0.489 118.526 119.070 -0.092 0.000 2.319 232 H HA -0.123 4.398 4.556 -0.059 0.000 0.299 232 H C 2.251 177.489 175.328 -0.150 0.000 1.092 232 H CA 2.155 58.147 56.048 -0.092 0.000 1.302 232 H CB 0.010 29.729 29.762 -0.072 0.000 1.373 232 H HN 0.242 nan 8.280 nan 0.000 0.497 233 R N 0.584 120.925 120.500 -0.265 0.000 2.073 233 R HA -0.077 4.222 4.340 -0.067 0.000 0.234 233 R C 2.236 178.402 176.300 -0.222 0.000 1.134 233 R CA 1.317 57.223 56.100 -0.324 0.000 0.952 233 R CB -0.513 29.545 30.300 -0.404 0.000 0.850 233 R HN 0.541 nan 8.270 nan 0.000 0.433 234 E N 0.690 120.792 120.200 -0.163 0.000 2.106 234 E HA -0.127 4.183 4.350 -0.067 0.000 0.192 234 E C 2.019 178.557 176.600 -0.103 0.000 0.984 234 E CA 0.547 56.878 56.400 -0.114 0.000 0.806 234 E CB -0.313 29.335 29.700 -0.087 0.000 0.750 234 E HN 0.096 nan 8.360 nan 0.000 0.458 235 L N 1.322 122.480 121.223 -0.107 0.000 2.056 235 L HA -0.098 4.202 4.340 -0.067 0.000 0.207 235 L C 2.474 179.278 176.870 -0.109 0.000 1.078 235 L CA 1.690 56.479 54.840 -0.085 0.000 0.749 235 L CB -0.370 41.653 42.059 -0.060 0.000 0.901 235 L HN -0.057 nan 8.230 nan 0.000 0.433 236 R N -0.488 119.906 120.500 -0.178 0.000 2.081 236 R HA -0.172 4.128 4.340 -0.067 0.000 0.235 236 R C 2.096 178.324 176.300 -0.120 0.000 1.131 236 R CA 1.953 57.948 56.100 -0.174 0.000 0.960 236 R CB -0.322 29.808 30.300 -0.284 0.000 0.856 236 R HN 0.590 nan 8.270 nan 0.000 0.436 237 N N -0.187 118.443 118.700 -0.117 0.000 2.043 237 N HA -0.187 4.512 4.740 -0.067 0.000 0.193 237 N C 1.812 177.281 175.510 -0.068 0.000 1.037 237 N CA 1.236 54.236 53.050 -0.084 0.000 0.851 237 N CB -0.183 38.257 38.487 -0.079 0.000 1.027 237 N HN 0.254 nan 8.380 nan 0.000 0.422 238 A N 0.829 123.608 122.820 -0.068 0.000 1.933 238 A HA -0.109 4.171 4.320 -0.067 0.000 0.218 238 A C 2.097 179.649 177.584 -0.055 0.000 1.175 238 A CA 1.123 53.126 52.037 -0.057 0.000 0.628 238 A CB -0.559 18.410 19.000 -0.050 0.000 0.814 238 A HN 0.142 nan 8.150 nan 0.000 0.444 239 L N -0.616 120.573 121.223 -0.056 0.000 2.056 239 L HA -0.072 4.228 4.340 -0.067 0.000 0.207 239 L C 2.479 179.320 176.870 -0.048 0.000 1.078 239 L CA 1.328 56.138 54.840 -0.049 0.000 0.749 239 L CB -0.459 41.572 42.059 -0.046 0.000 0.901 239 L HN 0.380 nan 8.230 nan 0.000 0.433 240 L N -1.116 120.077 121.223 -0.050 0.000 2.017 240 L HA -0.202 4.098 4.340 -0.067 0.000 0.208 240 L C 2.614 179.458 176.870 -0.044 0.000 1.073 240 L CA 1.252 56.066 54.840 -0.043 0.000 0.745 240 L CB -0.593 41.441 42.059 -0.042 0.000 0.894 240 L HN 0.335 nan 8.230 nan 0.000 0.432 241 E N 0.500 120.672 120.200 -0.048 0.000 2.085 241 E HA -0.225 4.084 4.350 -0.067 0.000 0.194 241 E C 1.291 177.856 176.600 -0.058 0.000 0.994 241 E CA 1.235 57.606 56.400 -0.048 0.000 0.801 241 E CB 0.034 29.706 29.700 -0.048 0.000 0.743 241 E HN 0.551 nan 8.360 nan 0.000 0.453 242 N N -0.812 117.848 118.700 -0.066 0.000 2.280 242 N HA 0.033 4.733 4.740 -0.067 0.000 0.192 242 N C 0.806 176.265 175.510 -0.085 0.000 1.109 242 N CA 0.710 53.708 53.050 -0.087 0.000 0.855 242 N CB 1.120 39.550 38.487 -0.094 0.000 0.974 242 N HN 0.236 nan 8.380 nan 0.000 0.482 243 G N 1.066 109.828 108.800 -0.063 0.000 2.179 243 G HA2 -0.286 3.634 3.960 -0.067 0.000 0.257 243 G HA3 -0.286 3.634 3.960 -0.067 0.000 0.257 243 G C 0.207 175.079 174.900 -0.048 0.000 1.010 243 G CA 0.466 45.534 45.100 -0.053 0.000 0.736 243 G HN 0.565 nan 8.290 nan 0.000 0.513 244 A N -0.500 122.292 122.820 -0.047 0.000 2.302 244 A HA 0.780 5.060 4.320 -0.067 0.000 0.285 244 A C 1.161 178.731 177.584 -0.023 0.000 1.105 244 A CA 0.477 52.492 52.037 -0.035 0.000 0.816 244 A CB 0.674 19.651 19.000 -0.037 0.000 1.067 244 A HN 0.912 nan 8.150 nan 0.000 0.489 245 K N 0.544 120.936 120.400 -0.013 0.000 2.354 245 K HA 0.568 4.848 4.320 -0.067 0.000 0.194 245 K C 0.315 176.918 176.600 0.005 0.000 1.045 245 K CA 0.790 57.076 56.287 -0.002 0.000 1.026 245 K CB 0.424 32.926 32.500 0.003 0.000 0.866 245 K HN 0.736 nan 8.250 nan 0.000 0.530 246 A N 0.369 123.189 122.820 0.001 0.000 2.556 246 A HA 0.806 5.086 4.320 -0.067 0.000 0.294 246 A C -0.694 176.888 177.584 -0.002 0.000 1.091 246 A CA -0.374 51.668 52.037 0.007 0.000 0.704 246 A CB 1.912 20.920 19.000 0.014 0.000 1.300 246 A HN 0.324 nan 8.150 nan 0.000 0.406 247 G N -0.727 108.073 108.800 0.000 0.000 2.349 247 G HA2 0.613 4.533 3.960 -0.067 0.000 0.294 247 G HA3 0.613 4.533 3.960 -0.067 0.000 0.294 247 G C -1.198 173.704 174.900 0.003 0.000 1.380 247 G CA 0.163 45.260 45.100 -0.005 0.000 0.811 247 G HN 1.249 nan 8.290 nan 0.000 0.519 248 S N -1.295 114.411 115.700 0.010 0.000 2.588 248 S HA 0.832 5.262 4.470 -0.067 0.000 0.275 248 S C -1.304 173.315 174.600 0.031 0.000 1.130 248 S CA -0.599 57.614 58.200 0.021 0.000 0.855 248 S CB 1.916 65.137 63.200 0.035 0.000 1.116 248 S HN 0.922 nan 8.310 nan 0.000 0.472 249 L N 2.170 123.415 121.223 0.037 0.000 2.516 249 L HA 0.692 4.992 4.340 -0.067 0.000 0.267 249 L C -1.825 175.073 176.870 0.046 0.000 0.957 249 L CA -0.476 54.392 54.840 0.047 0.000 0.860 249 L CB 1.430 43.512 42.059 0.038 0.000 1.265 249 L HN 0.501 nan 8.230 nan 0.000 0.403 250 V N 5.667 125.615 119.914 0.056 0.000 2.555 250 V HA 0.553 4.632 4.120 -0.067 0.000 0.302 250 V C -0.199 175.932 176.094 0.062 0.000 1.038 250 V CA -0.400 61.928 62.300 0.047 0.000 0.887 250 V CB 2.022 33.873 31.823 0.046 0.000 0.991 250 V HN 0.525 nan 8.190 nan 0.000 0.434 251 I N 5.032 125.631 120.570 0.048 0.000 2.466 251 I HA 0.550 4.680 4.170 -0.067 0.000 0.289 251 I C -0.472 175.676 176.117 0.050 0.000 1.026 251 I CA -0.329 61.002 61.300 0.052 0.000 1.078 251 I CB 1.920 39.937 38.000 0.028 0.000 1.249 251 I HN 0.430 nan 8.210 nan 0.000 0.429 252 M N 4.473 124.117 119.600 0.072 0.000 2.535 252 M HA 0.327 4.767 4.480 -0.067 0.000 0.314 252 M C -0.888 175.451 176.300 0.066 0.000 1.153 252 M CA -0.726 54.614 55.300 0.067 0.000 0.924 252 M CB 2.361 35.017 32.600 0.093 0.000 1.710 252 M HN 0.429 nan 8.290 nan 0.000 0.451 253 D N 2.044 122.473 120.400 0.048 0.000 2.316 253 D HA 0.148 4.748 4.640 -0.067 0.000 0.245 253 D C 0.997 177.328 176.300 0.051 0.000 1.171 253 D CA -0.184 53.842 54.000 0.042 0.000 0.856 253 D CB 1.525 42.341 40.800 0.028 0.000 1.090 253 D HN 0.533 nan 8.370 nan 0.000 0.476 254 V N 2.829 122.774 119.914 0.051 0.000 2.626 254 V HA -0.135 3.945 4.120 -0.067 0.000 0.252 254 V C 1.804 177.911 176.094 0.023 0.000 1.067 254 V CA 1.147 63.470 62.300 0.039 0.000 1.081 254 V CB -0.472 31.355 31.823 0.006 0.000 0.686 254 V HN 0.385 nan 8.190 nan 0.000 0.468 255 K N 1.074 121.486 120.400 0.020 0.000 2.186 255 K HA 0.021 4.301 4.320 -0.067 0.000 0.202 255 K C 2.127 178.739 176.600 0.020 0.000 1.052 255 K CA 1.549 57.845 56.287 0.014 0.000 0.965 255 K CB -0.092 32.416 32.500 0.014 0.000 0.746 255 K HN 0.752 nan 8.250 nan 0.000 0.457 256 T N -4.109 110.459 114.554 0.024 0.000 2.985 256 T HA 0.215 4.525 4.350 -0.067 0.000 0.254 256 T C 1.377 176.091 174.700 0.024 0.000 1.021 256 T CA 0.447 62.559 62.100 0.020 0.000 0.957 256 T CB 0.852 69.728 68.868 0.013 0.000 1.047 256 T HN 0.261 nan 8.240 nan 0.000 0.511 257 G N 1.448 110.271 108.800 0.038 0.000 2.179 257 G HA2 -0.243 3.676 3.960 -0.067 0.000 0.260 257 G HA3 -0.243 3.676 3.960 -0.067 0.000 0.260 257 G C -0.214 174.691 174.900 0.008 0.000 0.977 257 G CA 0.131 45.255 45.100 0.040 0.000 0.641 257 G HN 0.672 nan 8.290 nan 0.000 0.533 258 E N -0.179 120.027 120.200 0.010 0.000 2.384 258 E HA 0.389 4.698 4.350 -0.067 0.000 0.266 258 E C 0.559 177.160 176.600 0.001 0.000 1.012 258 E CA -0.266 56.134 56.400 -0.001 0.000 0.901 258 E CB 0.805 30.505 29.700 0.000 0.000 0.967 258 E HN 0.389 nan 8.360 nan 0.000 0.435 259 I N 5.057 125.620 120.570 -0.012 0.000 2.294 259 I HA -0.040 4.090 4.170 -0.067 0.000 0.295 259 I C 1.044 177.160 176.117 -0.002 0.000 1.098 259 I CA 0.066 61.359 61.300 -0.013 0.000 1.277 259 I CB 0.302 38.277 38.000 -0.041 0.000 1.434 259 I HN 0.519 nan 8.210 nan 0.000 0.498 260 L N 6.026 127.255 121.223 0.009 0.000 2.240 260 L HA 0.195 4.495 4.340 -0.067 0.000 0.211 260 L C 0.963 177.843 176.870 0.017 0.000 1.106 260 L CA 0.375 55.222 54.840 0.012 0.000 0.793 260 L CB -0.208 41.860 42.059 0.015 0.000 0.927 260 L HN 0.701 nan 8.230 nan 0.000 0.446 261 A N 0.110 122.941 122.820 0.018 0.000 2.566 261 A HA 0.666 4.946 4.320 -0.067 0.000 0.297 261 A C -1.064 176.532 177.584 0.020 0.000 1.059 261 A CA -0.357 51.695 52.037 0.025 0.000 0.691 261 A CB 1.697 20.716 19.000 0.031 0.000 1.282 261 A HN 0.025 nan 8.150 nan 0.000 0.401 262 M N 2.762 122.377 119.600 0.025 0.000 2.150 262 M HA 0.441 4.881 4.480 -0.067 0.000 0.255 262 M C -1.184 175.147 176.300 0.051 0.000 0.963 262 M CA 0.116 55.425 55.300 0.015 0.000 1.033 262 M CB 1.490 34.069 32.600 -0.036 0.000 2.007 262 M HN 0.854 nan 8.290 nan 0.000 0.462 263 T N 3.274 117.867 114.554 0.065 0.000 2.863 263 T HA 0.686 4.996 4.350 -0.067 0.000 0.285 263 T C -1.136 173.614 174.700 0.082 0.000 1.009 263 T CA -0.375 61.794 62.100 0.114 0.000 0.989 263 T CB 1.263 70.213 68.868 0.138 0.000 1.004 263 T HN 0.860 nan 8.240 nan 0.000 0.455 264 N N 2.490 121.258 118.700 0.113 0.000 2.265 264 N HA 0.556 5.256 4.740 -0.067 0.000 0.300 264 N C -1.437 174.142 175.510 0.114 0.000 1.148 264 N CA -0.974 52.088 53.050 0.020 0.000 0.772 264 N CB 1.797 40.130 38.487 -0.258 0.000 1.434 264 N HN 0.385 nan 8.380 nan 0.000 0.481 265 Q N 1.130 120.969 119.800 0.065 0.000 2.347 265 Q HA 0.463 4.762 4.340 -0.067 0.000 0.271 265 Q C -2.652 173.388 176.000 0.068 0.000 1.064 265 Q CA -1.776 54.075 55.803 0.080 0.000 0.800 265 Q CB 2.672 31.423 28.738 0.022 0.000 1.304 265 Q HN 0.420 nan 8.270 nan 0.000 0.438 266 P HA 0.154 nan 4.420 nan 0.000 0.274 266 P C -0.281 177.181 177.300 0.271 0.000 1.246 266 P CA -0.076 63.111 63.100 0.144 0.000 0.795 266 P CB 1.089 32.862 31.700 0.122 0.000 1.006 267 T N -0.348 114.362 114.554 0.261 0.000 2.773 267 T HA 0.714 5.024 4.350 -0.067 0.000 0.278 267 T C -1.451 173.382 174.700 0.221 0.000 1.011 267 T CA -0.514 61.751 62.100 0.276 0.000 1.014 267 T CB 0.603 69.589 68.868 0.197 0.000 1.293 267 T HN 0.465 nan 8.240 nan 0.000 0.554 268 Y N 0.015 120.304 120.300 -0.018 0.000 2.597 268 Y HA 0.697 5.205 4.550 -0.071 0.000 0.340 268 Y C -0.885 174.979 175.900 -0.059 0.000 1.097 268 Y CA -1.513 56.566 58.100 -0.034 0.000 1.037 268 Y CB 0.773 39.202 38.460 -0.052 0.000 1.305 268 Y HN 0.485 nan 8.280 nan 0.000 0.463 269 N N 3.919 122.648 118.700 0.049 0.000 2.437 269 N HA 0.325 5.025 4.740 -0.067 0.000 0.243 269 N C -1.941 173.588 175.510 0.031 0.000 1.041 269 N CA -2.841 50.196 53.050 -0.021 0.000 0.940 269 N CB 1.137 39.645 38.487 0.035 0.000 1.133 269 N HN 0.548 nan 8.380 nan 0.000 0.506 270 P HA -0.065 nan 4.420 nan 0.000 0.230 270 P C 0.170 177.470 177.300 -0.001 0.000 1.158 270 P CA 0.793 63.841 63.100 -0.087 0.000 0.769 270 P CB 0.460 31.926 31.700 -0.390 0.000 0.807 271 N N -0.115 118.651 118.700 0.110 0.000 2.457 271 N HA -0.050 4.650 4.740 -0.067 0.000 0.180 271 N C 0.389 175.942 175.510 0.071 0.000 1.050 271 N CA 0.702 53.847 53.050 0.158 0.000 0.906 271 N CB -0.185 38.434 38.487 0.219 0.000 0.968 271 N HN 0.175 nan 8.380 nan 0.000 0.445 272 N N 0.478 119.197 118.700 0.031 0.000 2.653 272 N HA 0.168 4.867 4.740 -0.067 0.000 0.261 272 N C -0.408 175.085 175.510 -0.029 0.000 1.216 272 N CA -0.236 52.818 53.050 0.008 0.000 0.784 272 N CB 0.521 39.028 38.487 0.034 0.000 1.327 272 N HN -0.127 nan 8.380 nan 0.000 0.539 273 R N 1.076 121.517 120.500 -0.099 0.000 2.388 273 R HA 0.173 4.472 4.340 -0.067 0.000 0.247 273 R C 0.168 176.398 176.300 -0.117 0.000 0.931 273 R CA -0.143 55.859 56.100 -0.163 0.000 1.082 273 R CB 0.189 30.271 30.300 -0.363 0.000 1.135 273 R HN 0.429 nan 8.270 nan 0.000 0.525 274 R N 0.713 121.173 120.500 -0.066 0.000 2.441 274 R HA 0.218 4.518 4.340 -0.067 0.000 0.284 274 R C -0.027 176.254 176.300 -0.031 0.000 1.070 274 R CA 0.115 56.188 56.100 -0.045 0.000 1.047 274 R CB 0.659 30.943 30.300 -0.026 0.000 1.016 274 R HN 0.100 nan 8.270 nan 0.000 0.477 275 N N 1.370 120.053 118.700 -0.028 0.000 2.453 275 N HA -0.242 4.458 4.740 -0.067 0.000 0.219 275 N C -0.898 174.597 175.510 -0.025 0.000 0.246 275 N CA 0.947 53.986 53.050 -0.017 0.000 4.177 275 N CB -1.121 37.364 38.487 -0.005 0.000 0.855 275 N HN 0.575 nan 8.380 nan 0.000 0.225 276 L N 1.663 122.867 121.223 -0.031 0.000 4.659 276 L HA -0.250 4.050 4.340 -0.067 0.000 0.579 276 L C 0.079 176.927 176.870 -0.038 0.000 0.948 276 L CA 1.015 55.829 54.840 -0.043 0.000 0.465 276 L CB -0.380 41.614 42.059 -0.108 0.000 0.399 276 L HN 0.489 nan 8.230 nan 0.000 1.160 277 Q N 6.409 126.203 119.800 -0.010 0.000 2.332 277 Q HA 0.085 4.385 4.340 -0.067 0.000 0.263 277 Q C -1.081 174.913 176.000 -0.008 0.000 0.979 277 Q CA -1.379 54.424 55.803 -0.000 0.000 0.885 277 Q CB 0.827 29.578 28.738 0.020 0.000 1.218 277 Q HN 0.421 nan 8.270 nan 0.000 0.405 278 P HA -0.115 nan 4.420 nan 0.000 0.230 278 P C 0.484 177.800 177.300 0.027 0.000 1.158 278 P CA 0.893 63.991 63.100 -0.004 0.000 0.769 278 P CB 0.286 31.986 31.700 0.001 0.000 0.807 279 A N 0.828 123.672 122.820 0.040 0.000 1.968 279 A HA 0.075 4.355 4.320 -0.067 0.000 0.217 279 A C 2.405 180.054 177.584 0.107 0.000 1.169 279 A CA 1.547 53.620 52.037 0.060 0.000 0.638 279 A CB -1.270 17.759 19.000 0.049 0.000 0.812 279 A HN 0.232 nan 8.150 nan 0.000 0.446 280 A N -0.945 121.950 122.820 0.126 0.000 2.066 280 A HA 0.003 4.283 4.320 -0.067 0.000 0.218 280 A C 1.963 179.782 177.584 0.393 0.000 1.157 280 A CA 1.530 53.711 52.037 0.239 0.000 0.670 280 A CB -0.376 18.746 19.000 0.205 0.000 0.804 280 A HN 0.417 nan 8.150 nan 0.000 0.453 281 M N -0.260 119.442 119.600 0.170 0.000 2.419 281 M HA 0.097 4.537 4.480 -0.067 0.000 0.264 281 M C 0.676 177.177 176.300 0.334 0.000 1.082 281 M CA 0.424 55.800 55.300 0.128 0.000 1.119 281 M CB -0.936 31.630 32.600 -0.056 0.000 1.398 281 M HN 0.221 nan 8.290 nan 0.000 0.453 282 R N 2.398 123.026 120.500 0.214 0.000 2.446 282 R HA 0.015 4.315 4.340 -0.067 0.000 0.314 282 R C 0.413 176.678 176.300 -0.059 0.000 1.003 282 R CA 0.041 56.198 56.100 0.095 0.000 1.018 282 R CB -0.290 30.040 30.300 0.050 0.000 0.945 282 R HN 0.329 nan 8.270 nan 0.000 0.419 283 N N 3.714 122.410 118.700 -0.007 0.000 3.050 283 N HA -0.015 4.685 4.740 -0.067 0.000 0.289 283 N C 0.634 176.082 175.510 -0.105 0.000 1.209 283 N CA -0.283 52.688 53.050 -0.131 0.000 1.154 283 N CB 0.383 38.938 38.487 0.114 0.000 1.444 283 N HN 0.432 nan 8.380 nan 0.000 0.529 284 R N 1.141 121.555 120.500 -0.142 0.000 2.119 284 R HA -0.216 4.084 4.340 -0.067 0.000 0.246 284 R C 2.126 178.426 176.300 0.000 0.000 1.146 284 R CA 1.874 57.950 56.100 -0.040 0.000 0.962 284 R CB -0.322 29.962 30.300 -0.026 0.000 0.863 284 R HN 0.482 nan 8.270 nan 0.000 0.442 285 A N 0.569 123.372 122.820 -0.028 0.000 1.978 285 A HA -0.153 4.126 4.320 -0.067 0.000 0.220 285 A C 2.032 179.600 177.584 -0.026 0.000 1.170 285 A CA 1.552 53.586 52.037 -0.004 0.000 0.636 285 A CB -0.267 18.713 19.000 -0.033 0.000 0.810 285 A HN 0.256 nan 8.150 nan 0.000 0.448 286 M N -1.484 118.083 119.600 -0.055 0.000 2.461 286 M HA 0.237 4.676 4.480 -0.067 0.000 0.255 286 M C 1.760 178.045 176.300 -0.025 0.000 1.137 286 M CA 0.515 55.778 55.300 -0.062 0.000 1.086 286 M CB 0.300 32.838 32.600 -0.104 0.000 1.356 286 M HN 0.663 nan 8.290 nan 0.000 0.487 287 I N -3.570 116.997 120.570 -0.005 0.000 4.139 287 I HA 0.260 4.390 4.170 -0.067 0.000 0.320 287 I C -0.535 175.588 176.117 0.010 0.000 1.290 287 I CA -0.185 61.119 61.300 0.007 0.000 1.253 287 I CB 0.276 38.291 38.000 0.025 0.000 1.122 287 I HN -0.187 nan 8.210 nan 0.000 0.421 288 D N 3.167 123.589 120.400 0.037 0.000 2.338 288 D HA 0.323 4.923 4.640 -0.067 0.000 0.255 288 D C -0.377 175.953 176.300 0.051 0.000 1.237 288 D CA 0.322 54.375 54.000 0.089 0.000 0.883 288 D CB 1.902 42.800 40.800 0.163 0.000 1.087 288 D HN -0.037 nan 8.370 nan 0.000 0.485 289 V N 4.221 124.137 119.914 0.004 0.000 2.472 289 V HA 0.613 4.692 4.120 -0.067 0.000 0.290 289 V C -0.185 175.892 176.094 -0.028 0.000 1.037 289 V CA -0.574 61.639 62.300 -0.146 0.000 0.908 289 V CB 0.595 32.357 31.823 -0.101 0.000 0.985 289 V HN 0.385 nan 8.190 nan 0.000 0.454 290 F N 0.855 120.824 119.950 0.031 0.000 2.662 290 F HA 0.659 5.154 4.527 -0.052 0.000 0.312 290 F C -0.455 175.394 175.800 0.082 0.000 1.113 290 F CA -1.518 56.509 58.000 0.045 0.000 0.951 290 F CB 1.198 40.228 39.000 0.049 0.000 1.344 290 F HN 0.375 nan 8.300 nan 0.000 0.462 291 E N 3.086 123.516 120.200 0.383 0.000 2.257 291 E HA 0.193 4.503 4.350 -0.067 0.000 0.278 291 E C -1.913 175.013 176.600 0.542 0.000 1.049 291 E CA -1.700 54.934 56.400 0.390 0.000 0.876 291 E CB 1.097 31.060 29.700 0.438 0.000 1.035 291 E HN 0.391 nan 8.360 nan 0.000 0.419 292 P HA -0.047 nan 4.420 nan 0.000 0.241 292 P C 0.904 178.350 177.300 0.244 0.000 1.191 292 P CA 0.795 64.148 63.100 0.422 0.000 0.771 292 P CB 0.390 32.281 31.700 0.317 0.000 0.929 293 G N 1.228 110.096 108.800 0.112 0.000 2.614 293 G HA2 -0.368 3.552 3.960 -0.067 0.000 0.303 293 G HA3 -0.368 3.552 3.960 -0.067 0.000 0.303 293 G C 1.252 176.091 174.900 -0.102 0.000 1.270 293 G CA 0.765 45.718 45.100 -0.246 0.000 0.988 293 G HN 0.208 nan 8.290 nan 0.000 0.551 294 S N 0.745 116.408 115.700 -0.061 0.000 2.440 294 S HA -0.119 4.311 4.470 -0.067 0.000 0.238 294 S C 2.559 177.157 174.600 -0.003 0.000 1.010 294 S CA 2.602 60.777 58.200 -0.041 0.000 0.972 294 S CB -0.641 62.529 63.200 -0.051 0.000 0.774 294 S HN 1.602 nan 8.310 nan 0.000 0.501 295 T N 0.207 114.788 114.554 0.044 0.000 3.025 295 T HA -0.035 4.275 4.350 -0.067 0.000 0.270 295 T C 1.571 176.428 174.700 0.262 0.000 1.126 295 T CA 1.053 63.220 62.100 0.112 0.000 1.105 295 T CB -0.603 68.315 68.868 0.082 0.000 0.884 295 T HN 0.410 nan 8.240 nan 0.000 0.522 296 V N -2.227 117.808 119.914 0.202 0.000 3.647 296 V HA 0.372 4.452 4.120 -0.067 0.000 0.279 296 V C 2.106 178.280 176.094 0.132 0.000 1.314 296 V CA -0.261 62.225 62.300 0.310 0.000 1.125 296 V CB -0.551 31.430 31.823 0.263 0.000 0.907 296 V HN 0.265 nan 8.190 nan 0.000 0.434 297 K N 1.294 121.696 120.400 0.003 0.000 2.160 297 K HA -0.083 4.197 4.320 -0.067 0.000 0.206 297 K C -0.371 176.121 176.600 -0.181 0.000 1.047 297 K CA 2.008 58.248 56.287 -0.079 0.000 0.930 297 K CB -1.256 31.189 32.500 -0.091 0.000 0.720 297 K HN 0.483 nan 8.250 nan 0.000 0.450 298 P HA -0.124 nan 4.420 nan 0.000 0.222 298 P C 0.700 177.622 177.300 -0.630 0.000 1.147 298 P CA 1.098 63.883 63.100 -0.526 0.000 0.790 298 P CB 0.046 31.280 31.700 -0.778 0.000 0.780 299 F N -0.843 119.009 119.950 -0.163 0.000 2.234 299 F HA -0.036 4.449 4.527 -0.069 0.000 0.296 299 F C 2.401 178.116 175.800 -0.142 0.000 1.089 299 F CA 1.039 58.945 58.000 -0.157 0.000 1.343 299 F CB -1.400 37.508 39.000 -0.153 0.000 1.040 299 F HN -0.172 nan 8.300 nan 0.000 0.498 300 S N 0.119 115.808 115.700 -0.019 0.000 2.368 300 S HA -0.239 4.191 4.470 -0.067 0.000 0.225 300 S C 2.014 176.528 174.600 -0.143 0.000 1.030 300 S CA 1.477 59.623 58.200 -0.090 0.000 0.999 300 S CB -0.411 62.720 63.200 -0.114 0.000 0.844 300 S HN 0.262 nan 8.310 nan 0.000 0.459 301 M N 1.800 121.297 119.600 -0.172 0.000 2.175 301 M HA 0.017 4.456 4.480 -0.067 0.000 0.264 301 M C 2.055 178.275 176.300 -0.134 0.000 1.063 301 M CA 1.190 56.381 55.300 -0.183 0.000 1.119 301 M CB -0.725 31.762 32.600 -0.188 0.000 1.377 301 M HN 0.119 nan 8.290 nan 0.000 0.415 302 S N 0.350 115.973 115.700 -0.128 0.000 2.370 302 S HA -0.130 4.300 4.470 -0.067 0.000 0.226 302 S C 2.048 176.624 174.600 -0.041 0.000 1.033 302 S CA 1.328 59.480 58.200 -0.079 0.000 1.011 302 S CB -0.780 62.383 63.200 -0.062 0.000 0.852 302 S HN 0.666 nan 8.310 nan 0.000 0.457 303 A N 1.560 124.354 122.820 -0.042 0.000 1.902 303 A HA 0.071 4.351 4.320 -0.067 0.000 0.217 303 A C 2.361 179.936 177.584 -0.015 0.000 1.181 303 A CA 1.773 53.792 52.037 -0.030 0.000 0.623 303 A CB -1.096 17.874 19.000 -0.050 0.000 0.818 303 A HN 0.524 nan 8.150 nan 0.000 0.443 304 A N -0.245 122.538 122.820 -0.061 0.000 1.877 304 A HA -0.032 4.247 4.320 -0.067 0.000 0.216 304 A C 2.133 179.787 177.584 0.117 0.000 1.186 304 A CA 1.524 53.538 52.037 -0.037 0.000 0.620 304 A CB -0.612 18.204 19.000 -0.307 0.000 0.822 304 A HN 0.475 nan 8.150 nan 0.000 0.443 305 L N -0.959 120.297 121.223 0.054 0.000 2.217 305 L HA -0.094 4.206 4.340 -0.067 0.000 0.211 305 L C 2.830 179.740 176.870 0.066 0.000 1.107 305 L CA 0.827 55.715 54.840 0.081 0.000 0.783 305 L CB -0.360 41.716 42.059 0.029 0.000 0.919 305 L HN 0.418 nan 8.230 nan 0.000 0.442 306 A N -0.258 122.588 122.820 0.044 0.000 2.123 306 A HA -0.095 4.185 4.320 -0.067 0.000 0.214 306 A C 2.458 180.071 177.584 0.049 0.000 1.152 306 A CA 1.118 53.175 52.037 0.034 0.000 0.728 306 A CB -0.380 18.630 19.000 0.016 0.000 0.814 306 A HN 0.462 nan 8.150 nan 0.000 0.464 307 S N -1.411 114.337 115.700 0.081 0.000 2.447 307 S HA 0.251 4.681 4.470 -0.067 0.000 0.233 307 S C 1.635 176.277 174.600 0.069 0.000 1.006 307 S CA 1.371 59.625 58.200 0.090 0.000 0.957 307 S CB -0.497 62.796 63.200 0.155 0.000 0.773 307 S HN 1.857 nan 8.310 nan 0.000 0.507 308 G N 1.361 110.200 108.800 0.066 0.000 2.176 308 G HA2 -0.267 3.652 3.960 -0.067 0.000 0.253 308 G HA3 -0.267 3.652 3.960 -0.067 0.000 0.253 308 G C 0.875 175.768 174.900 -0.012 0.000 0.979 308 G CA 0.299 45.414 45.100 0.026 0.000 0.641 308 G HN 0.562 nan 8.290 nan 0.000 0.530 309 R N -1.574 118.922 120.500 -0.007 0.000 2.334 309 R HA 0.321 4.621 4.340 -0.067 0.000 0.212 309 R C -0.164 175.810 176.300 -0.542 0.000 0.897 309 R CA 0.129 56.088 56.100 -0.235 0.000 1.056 309 R CB 0.411 30.581 30.300 -0.218 0.000 1.046 309 R HN 0.392 nan 8.270 nan 0.000 0.513 310 W N 2.060 123.352 121.300 -0.014 0.000 2.900 310 W HA 0.308 4.929 4.660 -0.065 0.000 0.336 310 W C -0.549 175.958 176.519 -0.020 0.000 1.064 310 W CA -0.927 56.407 57.345 -0.018 0.000 1.237 310 W CB 1.202 30.648 29.460 -0.025 0.000 1.391 310 W HN -0.200 nan 8.180 nan 0.000 0.468 311 K N 2.161 122.667 120.400 0.177 0.000 2.166 311 K HA 0.638 4.917 4.320 -0.067 0.000 0.245 311 K C -2.231 174.447 176.600 0.131 0.000 0.967 311 K CA -1.665 54.689 56.287 0.112 0.000 0.863 311 K CB 2.146 34.675 32.500 0.048 0.000 1.107 311 K HN -0.030 nan 8.250 nan 0.000 0.436 312 P HA -0.203 nan 4.420 nan 0.000 0.218 312 P C 1.021 178.357 177.300 0.059 0.000 1.148 312 P CA 1.355 64.489 63.100 0.056 0.000 0.822 312 P CB 0.070 31.785 31.700 0.025 0.000 0.784 313 S N -2.615 113.118 115.700 0.055 0.000 2.562 313 S HA -0.006 4.424 4.470 -0.067 0.000 0.221 313 S C 0.777 175.417 174.600 0.065 0.000 0.975 313 S CA -0.032 58.195 58.200 0.045 0.000 0.918 313 S CB -0.905 62.311 63.200 0.027 0.000 0.772 313 S HN 0.010 nan 8.310 nan 0.000 0.531 314 D N 1.791 122.258 120.400 0.111 0.000 2.400 314 D HA 0.244 4.844 4.640 -0.067 0.000 0.238 314 D C 0.048 176.456 176.300 0.179 0.000 1.157 314 D CA 0.247 54.336 54.000 0.148 0.000 0.889 314 D CB 0.511 41.453 40.800 0.237 0.000 1.199 314 D HN 0.176 nan 8.370 nan 0.000 0.436 315 I N 1.270 121.938 120.570 0.164 0.000 2.562 315 I HA 0.322 4.452 4.170 -0.067 0.000 0.301 315 I C -0.049 176.184 176.117 0.193 0.000 1.003 315 I CA -0.783 60.599 61.300 0.136 0.000 1.127 315 I CB 1.815 39.858 38.000 0.073 0.000 1.304 315 I HN -0.013 nan 8.210 nan 0.000 0.446 316 V N 3.563 123.556 119.914 0.131 0.000 2.588 316 V HA 0.283 4.363 4.120 -0.067 0.000 0.304 316 V C -0.527 175.609 176.094 0.071 0.000 1.042 316 V CA -0.740 61.631 62.300 0.119 0.000 0.877 316 V CB 2.369 34.222 31.823 0.050 0.000 0.996 316 V HN 0.653 nan 8.190 nan 0.000 0.425 317 D N 3.237 123.684 120.400 0.078 0.000 2.347 317 D HA 0.254 4.854 4.640 -0.067 0.000 0.235 317 D C 0.641 176.987 176.300 0.077 0.000 1.149 317 D CA -0.167 53.876 54.000 0.072 0.000 0.850 317 D CB 1.952 42.795 40.800 0.071 0.000 1.061 317 D HN 0.428 nan 8.370 nan 0.000 0.487 318 V N 3.133 123.089 119.914 0.070 0.000 3.621 318 V HA 0.263 4.343 4.120 -0.067 0.000 0.285 318 V C 0.693 176.826 176.094 0.066 0.000 1.346 318 V CA -0.526 61.799 62.300 0.041 0.000 1.104 318 V CB -1.421 30.396 31.823 -0.010 0.000 0.913 318 V HN 0.438 nan 8.190 nan 0.000 0.432 319 Y N 4.144 124.435 120.300 -0.015 0.000 2.597 319 Y HA 0.382 4.892 4.550 -0.067 0.000 0.336 319 Y C -1.429 174.463 175.900 -0.013 0.000 1.216 319 Y CA -1.363 56.727 58.100 -0.016 0.000 1.463 319 Y CB 1.094 39.548 38.460 -0.010 0.000 1.303 319 Y HN 0.188 nan 8.280 nan 0.000 0.576 320 P HA 0.231 nan 4.420 nan 0.000 0.248 320 P C 0.270 177.337 177.300 -0.387 0.000 1.708 320 P CA 0.711 63.248 63.100 -0.937 0.000 1.062 320 P CB 0.072 31.142 31.700 -1.049 0.000 1.562 321 G N -0.039 108.632 108.800 -0.215 0.000 2.141 321 G HA2 -0.186 3.734 3.960 -0.067 0.000 0.242 321 G HA3 -0.186 3.734 3.960 -0.067 0.000 0.242 321 G C 0.130 174.939 174.900 -0.151 0.000 0.982 321 G CA 0.263 45.269 45.100 -0.157 0.000 0.662 321 G HN 0.722 nan 8.290 nan 0.000 0.527 322 T N -2.591 111.878 114.554 -0.142 0.000 2.896 322 T HA 0.772 5.082 4.350 -0.067 0.000 0.297 322 T C -1.099 173.556 174.700 -0.074 0.000 1.108 322 T CA -0.734 61.294 62.100 -0.120 0.000 1.004 322 T CB 2.782 71.574 68.868 -0.126 0.000 1.159 322 T HN 1.348 nan 8.240 nan 0.000 0.499 323 L N 1.514 122.706 121.223 -0.052 0.000 2.528 323 L HA 0.605 4.905 4.340 -0.067 0.000 0.267 323 L C -0.853 176.023 176.870 0.011 0.000 0.961 323 L CA -0.442 54.405 54.840 0.011 0.000 0.866 323 L CB 2.242 44.344 42.059 0.071 0.000 1.248 323 L HN 0.902 nan 8.230 nan 0.000 0.404 324 Q N 4.425 124.235 119.800 0.018 0.000 2.279 324 Q HA 0.648 4.948 4.340 -0.067 0.000 0.256 324 Q C -0.921 175.112 176.000 0.056 0.000 0.937 324 Q CA 0.052 55.864 55.803 0.016 0.000 0.933 324 Q CB 0.864 29.606 28.738 0.008 0.000 1.189 324 Q HN 0.581 nan 8.270 nan 0.000 0.417 325 I N 2.518 123.135 120.570 0.079 0.000 2.537 325 I HA 0.778 4.907 4.170 -0.067 0.000 0.276 325 I C 0.658 176.824 176.117 0.081 0.000 1.063 325 I CA -0.399 60.947 61.300 0.077 0.000 1.144 325 I CB 0.926 38.995 38.000 0.115 0.000 1.252 325 I HN 0.752 nan 8.210 nan 0.000 0.480 326 G N 5.356 114.182 108.800 0.043 0.000 2.565 326 G HA2 -0.370 3.549 3.960 -0.067 0.000 0.295 326 G HA3 -0.370 3.549 3.960 -0.067 0.000 0.295 326 G C 0.931 175.870 174.900 0.065 0.000 1.165 326 G CA 0.748 45.874 45.100 0.044 0.000 0.977 326 G HN 0.777 nan 8.290 nan 0.000 0.546 327 R N -0.457 120.096 120.500 0.088 0.000 2.240 327 R HA 0.159 4.459 4.340 -0.067 0.000 0.203 327 R C 0.671 177.074 176.300 0.171 0.000 1.011 327 R CA 0.537 56.698 56.100 0.102 0.000 1.007 327 R CB -0.120 30.232 30.300 0.087 0.000 0.911 327 R HN 0.491 nan 8.270 nan 0.000 0.468 328 Y N 0.049 120.374 120.300 0.042 0.000 2.376 328 Y HA 0.265 4.774 4.550 -0.069 0.000 0.325 328 Y C -0.813 175.127 175.900 0.068 0.000 1.199 328 Y CA -0.395 57.742 58.100 0.061 0.000 1.206 328 Y CB 1.763 40.272 38.460 0.080 0.000 1.229 328 Y HN -0.225 nan 8.280 nan 0.000 0.480 329 T N 6.900 121.073 114.554 -0.635 0.000 2.833 329 T HA 0.457 4.767 4.350 -0.067 0.000 0.297 329 T C -0.347 173.923 174.700 -0.716 0.000 1.015 329 T CA -0.458 61.355 62.100 -0.478 0.000 0.963 329 T CB 0.104 68.814 68.868 -0.262 0.000 0.955 329 T HN 0.442 nan 8.240 nan 0.000 0.449 330 I N 3.862 124.213 120.570 -0.364 0.000 2.441 330 I HA 0.347 4.476 4.170 -0.067 0.000 0.287 330 I C 0.671 176.677 176.117 -0.185 0.000 1.049 330 I CA -0.191 60.998 61.300 -0.184 0.000 1.381 330 I CB 0.569 38.598 38.000 0.049 0.000 1.409 330 I HN 0.333 nan 8.210 nan 0.000 0.523 331 R N 4.387 124.770 120.500 -0.195 0.000 2.621 331 R HA 0.422 4.721 4.340 -0.067 0.000 0.292 331 R C -1.484 174.683 176.300 -0.222 0.000 0.969 331 R CA -1.070 54.921 56.100 -0.182 0.000 0.887 331 R CB 1.848 32.059 30.300 -0.148 0.000 1.180 331 R HN 0.432 nan 8.270 nan 0.000 0.450 332 D N 1.234 121.509 120.400 -0.209 0.000 2.264 332 D HA 0.083 4.682 4.640 -0.067 0.000 0.249 332 D C 1.171 177.329 176.300 -0.236 0.000 1.070 332 D CA -0.395 53.465 54.000 -0.234 0.000 0.912 332 D CB 2.013 42.700 40.800 -0.189 0.000 1.193 332 D HN 0.114 nan 8.370 nan 0.000 0.427 333 V N 0.820 120.548 119.914 -0.311 0.000 2.323 333 V HA -0.110 3.970 4.120 -0.067 0.000 0.244 333 V C 1.258 177.220 176.094 -0.221 0.000 1.041 333 V CA 1.248 63.346 62.300 -0.337 0.000 1.025 333 V CB -0.087 31.366 31.823 -0.617 0.000 0.656 333 V HN 0.526 nan 8.190 nan 0.000 0.451 334 S N 0.807 116.389 115.700 -0.197 0.000 2.422 334 S HA 0.355 4.785 4.470 -0.067 0.000 0.298 334 S C 0.204 174.735 174.600 -0.116 0.000 1.118 334 S CA -0.606 57.515 58.200 -0.133 0.000 1.083 334 S CB 0.071 63.201 63.200 -0.116 0.000 0.971 334 S HN 0.464 nan 8.310 nan 0.000 0.478 335 R N 4.308 124.750 120.500 -0.097 0.000 3.194 335 R HA 0.332 4.632 4.340 -0.067 0.000 0.306 335 R C -0.214 176.050 176.300 -0.061 0.000 1.347 335 R CA -0.292 55.751 56.100 -0.095 0.000 1.540 335 R CB 0.134 30.362 30.300 -0.119 0.000 1.352 335 R HN 0.575 nan 8.270 nan 0.000 0.621 336 N N 0.128 118.806 118.700 -0.036 0.000 2.282 336 N HA 0.121 4.821 4.740 -0.067 0.000 0.240 336 N C -0.686 174.837 175.510 0.023 0.000 1.182 336 N CA 0.050 53.097 53.050 -0.004 0.000 0.874 336 N CB 1.385 39.865 38.487 -0.012 0.000 1.126 336 N HN 0.093 nan 8.380 nan 0.000 0.516 337 S N -0.289 115.430 115.700 0.033 0.000 2.599 337 S HA 0.518 4.947 4.470 -0.067 0.000 0.294 337 S C 0.737 175.412 174.600 0.125 0.000 1.094 337 S CA -0.673 57.559 58.200 0.053 0.000 0.931 337 S CB 3.457 66.665 63.200 0.014 0.000 1.093 337 S HN 0.262 nan 8.310 nan 0.000 0.488 338 R N 0.460 121.020 120.500 0.099 0.000 2.242 338 R HA 0.314 4.614 4.340 -0.067 0.000 0.138 338 R C -0.586 175.750 176.300 0.060 0.000 2.004 338 R CA -0.142 56.025 56.100 0.111 0.000 1.618 338 R CB -0.130 30.183 30.300 0.021 0.000 1.371 338 R HN 0.644 nan 8.270 nan 0.000 0.480 339 Q N 1.355 121.172 119.800 0.029 0.000 2.286 339 Q HA 0.387 4.687 4.340 -0.067 0.000 0.257 339 Q C -1.062 174.951 176.000 0.021 0.000 0.941 339 Q CA 0.005 55.824 55.803 0.027 0.000 0.912 339 Q CB 1.746 30.495 28.738 0.018 0.000 1.192 339 Q HN 0.319 nan 8.270 nan 0.000 0.410 340 L N 2.574 123.809 121.223 0.021 0.000 2.408 340 L HA 0.343 4.643 4.340 -0.067 0.000 0.268 340 L C -0.382 176.498 176.870 0.016 0.000 0.986 340 L CA -1.118 53.726 54.840 0.007 0.000 0.820 340 L CB 1.882 43.933 42.059 -0.014 0.000 1.303 340 L HN 0.712 nan 8.230 nan 0.000 0.411 341 D N 1.947 122.355 120.400 0.014 0.000 2.433 341 D HA 0.146 4.745 4.640 -0.067 0.000 0.255 341 D C 1.079 177.379 176.300 0.001 0.000 1.226 341 D CA -0.516 53.500 54.000 0.026 0.000 1.015 341 D CB 0.910 41.726 40.800 0.027 0.000 1.091 341 D HN 0.339 nan 8.370 nan 0.000 0.527 342 L N -0.768 120.459 121.223 0.007 0.000 2.083 342 L HA -0.157 4.143 4.340 -0.067 0.000 0.209 342 L C 2.198 179.034 176.870 -0.056 0.000 1.083 342 L CA 1.544 56.358 54.840 -0.044 0.000 0.752 342 L CB -0.886 41.154 42.059 -0.031 0.000 0.899 342 L HN 0.509 nan 8.230 nan 0.000 0.433 343 T N -0.220 114.314 114.554 -0.033 0.000 2.777 343 T HA -0.096 4.214 4.350 -0.067 0.000 0.266 343 T C 1.889 176.565 174.700 -0.040 0.000 1.040 343 T CA 1.254 63.331 62.100 -0.038 0.000 1.141 343 T CB -0.459 68.396 68.868 -0.022 0.000 0.868 343 T HN 0.541 nan 8.240 nan 0.000 0.444 344 G N 1.363 110.144 108.800 -0.031 0.000 2.422 344 G HA2 -0.143 3.777 3.960 -0.067 0.000 0.218 344 G HA3 -0.143 3.777 3.960 -0.067 0.000 0.218 344 G C 1.517 176.387 174.900 -0.050 0.000 1.146 344 G CA 0.433 45.514 45.100 -0.032 0.000 0.769 344 G HN 0.489 nan 8.290 nan 0.000 0.547 345 I N 0.285 120.815 120.570 -0.066 0.000 2.208 345 I HA -0.165 3.965 4.170 -0.067 0.000 0.245 345 I C 2.642 178.700 176.117 -0.098 0.000 1.097 345 I CA 0.817 62.061 61.300 -0.093 0.000 1.363 345 I CB -0.121 37.804 38.000 -0.125 0.000 1.051 345 I HN 0.155 nan 8.210 nan 0.000 0.413 346 L N -0.072 121.096 121.223 -0.092 0.000 2.095 346 L HA -0.132 4.168 4.340 -0.067 0.000 0.204 346 L C 2.465 179.292 176.870 -0.072 0.000 1.080 346 L CA 1.128 55.913 54.840 -0.092 0.000 0.759 346 L CB -0.376 41.625 42.059 -0.097 0.000 0.914 346 L HN 0.178 nan 8.230 nan 0.000 0.439 347 I N -0.110 120.428 120.570 -0.054 0.000 2.179 347 I HA -0.246 3.884 4.170 -0.067 0.000 0.242 347 I C 2.154 178.247 176.117 -0.040 0.000 1.088 347 I CA 1.201 62.480 61.300 -0.034 0.000 1.357 347 I CB -0.232 37.756 38.000 -0.019 0.000 1.051 347 I HN 0.166 nan 8.210 nan 0.000 0.409 348 K N 0.419 120.787 120.400 -0.054 0.000 2.487 348 K HA 0.107 4.387 4.320 -0.067 0.000 0.192 348 K C 0.826 177.367 176.600 -0.098 0.000 1.027 348 K CA 0.191 56.438 56.287 -0.066 0.000 1.054 348 K CB -0.089 32.375 32.500 -0.061 0.000 0.824 348 K HN 0.135 nan 8.250 nan 0.000 0.510 349 S N 1.620 117.258 115.700 -0.103 0.000 3.447 349 S HA -0.166 4.264 4.470 -0.067 0.000 0.371 349 S C -0.054 174.447 174.600 -0.164 0.000 0.951 349 S CA 0.494 58.616 58.200 -0.130 0.000 1.269 349 S CB -1.189 61.932 63.200 -0.132 0.000 0.919 349 S HN 0.424 nan 8.310 nan 0.000 0.516 350 S N 1.421 117.033 115.700 -0.148 0.000 2.416 350 S HA 0.359 4.789 4.470 -0.067 0.000 0.287 350 S C 1.328 175.817 174.600 -0.185 0.000 1.139 350 S CA -0.727 57.376 58.200 -0.162 0.000 1.058 350 S CB 0.396 63.522 63.200 -0.124 0.000 0.967 350 S HN 0.604 nan 8.310 nan 0.000 0.495 351 N N 4.231 122.776 118.700 -0.258 0.000 2.188 351 N HA -0.098 4.602 4.740 -0.067 0.000 0.184 351 N C 1.770 177.170 175.510 -0.182 0.000 1.018 351 N CA 0.973 53.825 53.050 -0.330 0.000 0.858 351 N CB -0.527 37.544 38.487 -0.694 0.000 0.989 351 N HN 0.473 nan 8.380 nan 0.000 0.426 352 V N 0.946 120.762 119.914 -0.164 0.000 2.295 352 V HA -0.163 3.917 4.120 -0.067 0.000 0.246 352 V C 2.451 178.473 176.094 -0.120 0.000 1.049 352 V CA 2.110 64.346 62.300 -0.106 0.000 1.024 352 V CB -1.252 30.521 31.823 -0.083 0.000 0.648 352 V HN 0.346 nan 8.190 nan 0.000 0.447 353 G N -0.411 108.313 108.800 -0.127 0.000 2.421 353 G HA2 -0.256 3.664 3.960 -0.067 0.000 0.216 353 G HA3 -0.256 3.664 3.960 -0.067 0.000 0.216 353 G C 1.580 176.349 174.900 -0.219 0.000 1.171 353 G CA 1.050 46.062 45.100 -0.146 0.000 0.775 353 G HN 0.446 nan 8.290 nan 0.000 0.543 354 I N 1.073 121.524 120.570 -0.199 0.000 2.394 354 I HA -0.067 4.063 4.170 -0.067 0.000 0.251 354 I C 2.818 178.764 176.117 -0.285 0.000 1.136 354 I CA 1.188 62.352 61.300 -0.226 0.000 1.425 354 I CB -0.049 37.865 38.000 -0.143 0.000 1.079 354 I HN 0.084 nan 8.210 nan 0.000 0.425 355 S N 0.181 115.713 115.700 -0.281 0.000 2.368 355 S HA -0.155 4.274 4.470 -0.067 0.000 0.224 355 S C 1.957 175.962 174.600 -0.991 0.000 1.029 355 S CA 1.115 58.979 58.200 -0.561 0.000 0.988 355 S CB -0.220 62.764 63.200 -0.358 0.000 0.838 355 S HN 0.417 nan 8.310 nan 0.000 0.462 356 K N 0.840 120.916 120.400 -0.540 0.000 2.057 356 K HA -0.004 4.276 4.320 -0.067 0.000 0.207 356 K C 1.948 178.418 176.600 -0.217 0.000 1.049 356 K CA 1.186 57.301 56.287 -0.288 0.000 0.931 356 K CB -0.343 32.131 32.500 -0.044 0.000 0.714 356 K HN 0.320 nan 8.250 nan 0.000 0.440 357 I N 0.964 121.314 120.570 -0.367 0.000 2.179 357 I HA -0.277 3.852 4.170 -0.067 0.000 0.242 357 I C 2.490 178.440 176.117 -0.279 0.000 1.088 357 I CA 1.114 62.112 61.300 -0.505 0.000 1.357 357 I CB -0.364 37.097 38.000 -0.897 0.000 1.051 357 I HN 0.143 nan 8.210 nan 0.000 0.409 358 A N 0.754 123.376 122.820 -0.330 0.000 1.940 358 A HA -0.205 4.075 4.320 -0.067 0.000 0.219 358 A C 2.220 179.795 177.584 -0.015 0.000 1.176 358 A CA 1.519 53.425 52.037 -0.218 0.000 0.631 358 A CB -1.120 17.708 19.000 -0.288 0.000 0.814 358 A HN 0.424 nan 8.150 nan 0.000 0.446 359 F N -0.437 119.518 119.950 0.008 0.000 2.186 359 F HA -0.179 4.308 4.527 -0.067 0.000 0.299 359 F C 2.227 178.073 175.800 0.076 0.000 1.090 359 F CA 1.056 59.082 58.000 0.043 0.000 1.307 359 F CB -0.266 38.769 39.000 0.058 0.000 1.019 359 F HN 0.339 nan 8.300 nan 0.000 0.489 360 D N 1.159 121.735 120.400 0.293 0.000 2.144 360 D HA -0.173 4.426 4.640 -0.067 0.000 0.200 360 D C 1.941 178.389 176.300 0.246 0.000 0.978 360 D CA 1.412 55.592 54.000 0.301 0.000 0.833 360 D CB -0.127 40.968 40.800 0.491 0.000 0.961 360 D HN 0.444 nan 8.370 nan 0.000 0.470 361 I N -3.697 116.993 120.570 0.200 0.000 3.228 361 I HA 0.372 4.501 4.170 -0.067 0.000 0.279 361 I C 0.859 177.021 176.117 0.075 0.000 1.221 361 I CA 0.296 61.682 61.300 0.144 0.000 1.458 361 I CB -0.033 38.036 38.000 0.115 0.000 1.105 361 I HN 0.079 nan 8.210 nan 0.000 0.445 362 G N 1.192 110.030 108.800 0.064 0.000 2.777 362 G HA2 -0.046 3.874 3.960 -0.067 0.000 0.686 362 G HA3 -0.046 3.874 3.960 -0.067 0.000 0.686 362 G C 0.452 175.290 174.900 -0.104 0.000 1.177 362 G CA -0.301 44.813 45.100 0.024 0.000 0.775 362 G HN 0.594 nan 8.290 nan 0.000 0.613 363 A N 0.785 123.470 122.820 -0.226 0.000 2.019 363 A HA 0.033 4.313 4.320 -0.067 0.000 0.219 363 A C 2.061 179.158 177.584 -0.811 0.000 1.164 363 A CA 2.317 53.977 52.037 -0.628 0.000 0.644 363 A CB -0.317 18.019 19.000 -1.106 0.000 0.805 363 A HN 1.163 nan 8.150 nan 0.000 0.449 364 E N 0.607 120.489 120.200 -0.530 0.000 2.085 364 E HA -0.218 4.091 4.350 -0.067 0.000 0.194 364 E C 2.169 178.721 176.600 -0.080 0.000 0.994 364 E CA 1.747 57.994 56.400 -0.254 0.000 0.801 364 E CB -0.138 29.609 29.700 0.078 0.000 0.743 364 E HN 0.768 nan 8.360 nan 0.000 0.453 365 S N 0.166 115.819 115.700 -0.079 0.000 2.382 365 S HA -0.151 4.279 4.470 -0.067 0.000 0.228 365 S C 2.030 176.594 174.600 -0.060 0.000 1.027 365 S CA 1.125 59.305 58.200 -0.034 0.000 0.991 365 S CB -0.491 62.698 63.200 -0.019 0.000 0.823 365 S HN 0.331 nan 8.310 nan 0.000 0.469 366 I N 0.201 120.697 120.570 -0.124 0.000 2.233 366 I HA -0.084 4.045 4.170 -0.067 0.000 0.243 366 I C 2.544 178.594 176.117 -0.113 0.000 1.093 366 I CA 1.630 62.855 61.300 -0.124 0.000 1.380 366 I CB -0.572 37.325 38.000 -0.172 0.000 1.067 366 I HN 0.296 nan 8.210 nan 0.000 0.413 367 Y N 1.236 121.388 120.300 -0.246 0.000 2.114 367 Y HA -0.361 4.149 4.550 -0.067 0.000 0.282 367 Y C 2.900 178.772 175.900 -0.047 0.000 1.165 367 Y CA 2.055 60.082 58.100 -0.121 0.000 1.148 367 Y CB -0.405 38.001 38.460 -0.090 0.000 0.972 367 Y HN 0.092 nan 8.280 nan 0.000 0.504 368 S N -0.843 114.849 115.700 -0.014 0.000 2.356 368 S HA -0.182 4.248 4.470 -0.067 0.000 0.223 368 S C 2.022 176.531 174.600 -0.150 0.000 1.032 368 S CA 1.623 59.791 58.200 -0.052 0.000 1.005 368 S CB -0.862 62.375 63.200 0.062 0.000 0.867 368 S HN 0.339 nan 8.310 nan 0.000 0.449 369 V N 2.161 122.006 119.914 -0.115 0.000 2.295 369 V HA -0.198 3.882 4.120 -0.067 0.000 0.246 369 V C 2.493 178.471 176.094 -0.194 0.000 1.049 369 V CA 2.246 64.487 62.300 -0.100 0.000 1.024 369 V CB -0.665 31.146 31.823 -0.020 0.000 0.648 369 V HN 0.526 nan 8.190 nan 0.000 0.447 370 M N -0.654 118.798 119.600 -0.247 0.000 2.117 370 M HA -0.217 4.222 4.480 -0.067 0.000 0.262 370 M C 2.394 178.467 176.300 -0.378 0.000 1.065 370 M CA 1.808 56.900 55.300 -0.347 0.000 1.114 370 M CB -0.545 31.889 32.600 -0.277 0.000 1.361 370 M HN 0.333 nan 8.290 nan 0.000 0.408 371 Q N 0.588 120.121 119.800 -0.445 0.000 2.079 371 Q HA -0.180 4.120 4.340 -0.067 0.000 0.200 371 Q C 1.895 177.750 176.000 -0.242 0.000 0.974 371 Q CA 1.526 57.096 55.803 -0.388 0.000 0.840 371 Q CB -0.140 28.279 28.738 -0.531 0.000 0.898 371 Q HN 0.540 nan 8.270 nan 0.000 0.430 372 Q N 0.102 119.775 119.800 -0.212 0.000 2.167 372 Q HA -0.081 4.218 4.340 -0.067 0.000 0.202 372 Q C 2.063 177.953 176.000 -0.184 0.000 0.970 372 Q CA 1.540 57.253 55.803 -0.151 0.000 0.855 372 Q CB -0.160 28.513 28.738 -0.108 0.000 0.911 372 Q HN 0.461 nan 8.270 nan 0.000 0.438 373 V N -3.482 116.275 119.914 -0.262 0.000 3.573 373 V HA 0.329 4.409 4.120 -0.067 0.000 0.270 373 V C 1.182 177.071 176.094 -0.343 0.000 1.221 373 V CA 1.081 63.176 62.300 -0.342 0.000 1.163 373 V CB -0.226 31.317 31.823 -0.467 0.000 0.847 373 V HN 0.367 nan 8.190 nan 0.000 0.468 374 G N 0.325 108.979 108.800 -0.243 0.000 2.144 374 G HA2 -0.205 3.714 3.960 -0.067 0.000 0.218 374 G HA3 -0.205 3.714 3.960 -0.067 0.000 0.218 374 G C -0.130 174.691 174.900 -0.132 0.000 0.988 374 G CA 0.074 45.095 45.100 -0.131 0.000 0.659 374 G HN 0.569 nan 8.290 nan 0.000 0.522 375 L N 0.543 121.636 121.223 -0.217 0.000 2.418 375 L HA 0.452 4.752 4.340 -0.067 0.000 0.274 375 L C 1.762 178.550 176.870 -0.137 0.000 1.135 375 L CA 1.059 55.787 54.840 -0.187 0.000 0.870 375 L CB 0.693 42.602 42.059 -0.249 0.000 1.154 375 L HN 1.012 nan 8.230 nan 0.000 0.462 376 G N 1.765 110.504 108.800 -0.102 0.000 2.153 376 G HA2 -0.207 3.712 3.960 -0.067 0.000 0.252 376 G HA3 -0.207 3.712 3.960 -0.067 0.000 0.252 376 G C 0.139 175.007 174.900 -0.053 0.000 0.994 376 G CA -0.226 44.832 45.100 -0.071 0.000 0.698 376 G HN 0.532 nan 8.290 nan 0.000 0.521 377 Q N 0.097 119.864 119.800 -0.056 0.000 2.351 377 Q HA 0.435 4.735 4.340 -0.067 0.000 0.273 377 Q C -0.361 175.625 176.000 -0.023 0.000 1.077 377 Q CA -0.930 54.851 55.803 -0.036 0.000 0.843 377 Q CB 1.206 29.919 28.738 -0.042 0.000 1.367 377 Q HN 0.309 nan 8.270 nan 0.000 0.449 378 D N 0.982 121.374 120.400 -0.015 0.000 2.443 378 D HA -0.028 4.572 4.640 -0.067 0.000 0.239 378 D C 0.884 177.179 176.300 -0.009 0.000 1.136 378 D CA 0.458 54.450 54.000 -0.013 0.000 0.879 378 D CB 1.149 41.942 40.800 -0.011 0.000 1.195 378 D HN 0.638 nan 8.370 nan 0.000 0.443 379 T N 0.397 114.937 114.554 -0.022 0.000 3.043 379 T HA 0.152 4.462 4.350 -0.067 0.000 0.263 379 T C 1.504 176.174 174.700 -0.049 0.000 1.094 379 T CA 0.770 62.840 62.100 -0.050 0.000 1.127 379 T CB 0.076 68.893 68.868 -0.086 0.000 0.905 379 T HN 0.636 nan 8.240 nan 0.000 0.490 380 G N 1.101 109.886 108.800 -0.025 0.000 2.162 380 G HA2 -0.259 3.661 3.960 -0.067 0.000 0.260 380 G HA3 -0.259 3.661 3.960 -0.067 0.000 0.260 380 G C 0.717 175.609 174.900 -0.015 0.000 0.976 380 G CA 0.441 45.529 45.100 -0.020 0.000 0.655 380 G HN 0.548 nan 8.290 nan 0.000 0.533 381 L N 0.243 121.466 121.223 -0.001 0.000 2.141 381 L HA 0.277 4.577 4.340 -0.067 0.000 0.209 381 L C 2.382 179.286 176.870 0.057 0.000 1.094 381 L CA 1.327 56.197 54.840 0.050 0.000 0.763 381 L CB -0.351 41.757 42.059 0.082 0.000 0.908 381 L HN 1.177 nan 8.230 nan 0.000 0.437 382 G N -0.168 108.652 108.800 0.033 0.000 2.225 382 G HA2 -0.333 3.586 3.960 -0.067 0.000 0.264 382 G HA3 -0.333 3.586 3.960 -0.067 0.000 0.264 382 G C -0.022 174.882 174.900 0.007 0.000 1.060 382 G CA -0.233 44.855 45.100 -0.019 0.000 0.833 382 G HN 0.165 nan 8.290 nan 0.000 0.498 383 F N 2.198 122.118 119.950 -0.051 0.000 2.410 383 F HA 0.525 5.012 4.527 -0.066 0.000 0.348 383 F C -1.223 174.559 175.800 -0.031 0.000 1.106 383 F CA -2.265 55.720 58.000 -0.025 0.000 1.163 383 F CB 1.221 40.222 39.000 0.002 0.000 1.129 383 F HN 0.018 nan 8.300 nan 0.000 0.516 384 P HA 0.138 nan 4.420 nan 0.000 0.263 384 P C 0.456 177.796 177.300 0.067 0.000 1.195 384 P CA 0.841 63.886 63.100 -0.092 0.000 0.762 384 P CB 0.732 32.306 31.700 -0.211 0.000 0.799 385 G N 2.090 110.922 108.800 0.052 0.000 2.179 385 G HA2 -0.288 3.632 3.960 -0.067 0.000 0.260 385 G HA3 -0.288 3.632 3.960 -0.067 0.000 0.260 385 G C 0.203 175.153 174.900 0.083 0.000 0.977 385 G CA 0.212 45.352 45.100 0.065 0.000 0.641 385 G HN 0.673 nan 8.290 nan 0.000 0.533 386 E N 0.967 121.239 120.200 0.121 0.000 2.415 386 E HA 0.335 4.645 4.350 -0.067 0.000 0.263 386 E C 0.843 177.460 176.600 0.027 0.000 0.995 386 E CA -0.153 56.295 56.400 0.080 0.000 0.915 386 E CB 0.280 30.038 29.700 0.096 0.000 0.951 386 E HN 0.484 nan 8.360 nan 0.000 0.449 387 R N 2.690 123.190 120.500 0.001 0.000 2.536 387 R HA 0.257 4.556 4.340 -0.067 0.000 0.279 387 R C 0.541 176.819 176.300 -0.036 0.000 1.001 387 R CA -0.688 55.402 56.100 -0.018 0.000 1.027 387 R CB 1.391 31.677 30.300 -0.023 0.000 1.096 387 R HN 0.403 nan 8.270 nan 0.000 0.502 388 V N 0.850 120.743 119.914 -0.036 0.000 3.263 388 V HA 0.155 4.235 4.120 -0.067 0.000 0.248 388 V C 1.144 177.204 176.094 -0.058 0.000 1.145 388 V CA 1.096 63.371 62.300 -0.042 0.000 1.107 388 V CB -0.279 31.527 31.823 -0.028 0.000 0.797 388 V HN 1.172 nan 8.190 nan 0.000 0.467 389 G N 1.072 109.837 108.800 -0.059 0.000 2.598 389 G HA2 -0.279 3.641 3.960 -0.067 0.000 0.244 389 G HA3 -0.279 3.641 3.960 -0.067 0.000 0.244 389 G C -0.316 174.561 174.900 -0.039 0.000 1.302 389 G CA 0.230 45.290 45.100 -0.066 0.000 0.903 389 G HN 0.614 nan 8.290 nan 0.000 0.575 390 N N -1.221 117.462 118.700 -0.028 0.000 2.493 390 N HA 0.424 5.124 4.740 -0.067 0.000 0.279 390 N C -1.821 173.704 175.510 0.025 0.000 1.082 390 N CA -0.709 52.339 53.050 -0.002 0.000 0.963 390 N CB 1.565 40.051 38.487 -0.001 0.000 1.627 390 N HN 0.859 nan 8.380 nan 0.000 0.499 391 L N 5.210 126.465 121.223 0.054 0.000 2.356 391 L HA 0.606 4.906 4.340 -0.067 0.000 0.264 391 L C -2.541 174.465 176.870 0.227 0.000 1.029 391 L CA -1.759 53.156 54.840 0.126 0.000 0.897 391 L CB 0.677 42.770 42.059 0.056 0.000 1.256 391 L HN 0.402 nan 8.230 nan 0.000 0.444 392 P HA 0.160 nan 4.420 nan 0.000 0.271 392 P C -0.776 176.521 177.300 -0.005 0.000 1.226 392 P CA 0.030 63.116 63.100 -0.024 0.000 0.765 392 P CB 0.432 31.991 31.700 -0.235 0.000 0.835 393 N N 2.362 120.945 118.700 -0.194 0.000 2.719 393 N HA 0.003 4.703 4.740 -0.067 0.000 0.243 393 N C 0.828 175.918 175.510 -0.701 0.000 1.104 393 N CA -0.025 52.714 53.050 -0.519 0.000 0.981 393 N CB -0.367 37.823 38.487 -0.496 0.000 1.290 393 N HN 0.330 nan 8.380 nan 0.000 0.513 394 H N 3.288 121.738 119.070 -1.034 0.000 2.543 394 H HA -0.022 4.493 4.556 -0.068 0.000 0.286 394 H C 0.635 175.309 175.328 -1.091 0.000 1.037 394 H CA 0.719 56.075 56.048 -1.154 0.000 1.250 394 H CB 0.566 29.443 29.762 -1.475 0.000 1.373 394 H HN 0.516 nan 8.280 nan 0.000 0.580 395 R N -0.533 119.304 120.500 -1.104 0.000 2.248 395 R HA -0.191 4.109 4.340 -0.067 0.000 0.154 395 R C 0.264 176.395 176.300 -0.282 0.000 0.881 395 R CA 1.506 57.307 56.100 -0.498 0.000 1.877 395 R CB -1.194 28.941 30.300 -0.276 0.000 0.832 395 R HN 0.281 nan 8.270 nan 0.000 0.665 396 K N 0.024 120.225 120.400 -0.332 0.000 2.507 396 K HA 0.364 4.643 4.320 -0.067 0.000 0.252 396 K C -0.775 175.793 176.600 -0.053 0.000 0.943 396 K CA -0.270 56.002 56.287 -0.026 0.000 0.808 396 K CB 1.746 34.235 32.500 -0.017 0.000 1.142 396 K HN 0.035 nan 8.250 nan 0.000 0.426 397 W N 4.177 125.469 121.300 -0.013 0.000 2.417 397 W HA 0.273 4.892 4.660 -0.068 0.000 0.315 397 W C -2.208 174.282 176.519 -0.048 0.000 1.045 397 W CA -1.726 55.588 57.345 -0.053 0.000 1.221 397 W CB 1.592 31.039 29.460 -0.022 0.000 1.309 397 W HN 0.330 nan 8.180 nan 0.000 0.453 398 P HA 0.109 nan 4.420 nan 0.000 0.274 398 P C 0.906 178.254 177.300 0.079 0.000 1.260 398 P CA 0.040 63.170 63.100 0.050 0.000 0.793 398 P CB 1.239 32.933 31.700 -0.009 0.000 1.048 399 K N 0.264 120.661 120.400 -0.003 0.000 2.063 399 K HA -0.178 4.102 4.320 -0.067 0.000 0.208 399 K C 1.972 178.690 176.600 0.196 0.000 1.048 399 K CA 1.913 58.184 56.287 -0.026 0.000 0.928 399 K CB -0.722 31.546 32.500 -0.386 0.000 0.713 399 K HN 0.437 nan 8.250 nan 0.000 0.442 400 A N 1.509 124.402 122.820 0.121 0.000 1.883 400 A HA -0.226 4.054 4.320 -0.067 0.000 0.217 400 A C 1.947 179.582 177.584 0.085 0.000 1.186 400 A CA 1.826 53.941 52.037 0.129 0.000 0.624 400 A CB -0.449 18.556 19.000 0.008 0.000 0.822 400 A HN 0.214 nan 8.150 nan 0.000 0.444 401 E N -0.622 119.609 120.200 0.051 0.000 2.150 401 E HA -0.069 4.241 4.350 -0.067 0.000 0.193 401 E C 2.117 178.804 176.600 0.146 0.000 0.985 401 E CA 1.559 57.996 56.400 0.063 0.000 0.814 401 E CB -0.498 29.189 29.700 -0.021 0.000 0.752 401 E HN 0.606 nan 8.360 nan 0.000 0.466 402 T N 0.285 114.945 114.554 0.176 0.000 2.708 402 T HA -0.156 4.154 4.350 -0.067 0.000 0.266 402 T C 1.925 176.635 174.700 0.016 0.000 1.037 402 T CA 1.399 63.556 62.100 0.094 0.000 1.146 402 T CB -0.401 68.609 68.868 0.236 0.000 0.865 402 T HN 0.287 nan 8.240 nan 0.000 0.435 403 A N 1.865 124.759 122.820 0.123 0.000 1.858 403 A HA -0.154 4.126 4.320 -0.067 0.000 0.216 403 A C 2.660 179.973 177.584 -0.452 0.000 1.190 403 A CA 2.534 54.551 52.037 -0.033 0.000 0.617 403 A CB -1.455 17.702 19.000 0.262 0.000 0.827 403 A HN 0.638 nan 8.150 nan 0.000 0.443 404 T N -1.766 112.541 114.554 -0.412 0.000 2.788 404 T HA -0.161 4.148 4.350 -0.067 0.000 0.268 404 T C 1.769 176.193 174.700 -0.460 0.000 1.044 404 T CA 1.571 63.276 62.100 -0.658 0.000 1.139 404 T CB -0.526 68.232 68.868 -0.183 0.000 0.867 404 T HN 0.240 nan 8.240 nan 0.000 0.454 405 L N 1.958 123.059 121.223 -0.204 0.000 2.017 405 L HA 0.240 4.539 4.340 -0.067 0.000 0.208 405 L C 2.897 179.664 176.870 -0.172 0.000 1.073 405 L CA 1.910 56.688 54.840 -0.103 0.000 0.745 405 L CB -1.308 40.727 42.059 -0.039 0.000 0.894 405 L HN 0.357 nan 8.230 nan 0.000 0.432 406 A N -0.756 121.931 122.820 -0.223 0.000 1.972 406 A HA -0.228 4.052 4.320 -0.067 0.000 0.219 406 A C 1.883 179.412 177.584 -0.091 0.000 1.169 406 A CA 1.831 53.771 52.037 -0.161 0.000 0.635 406 A CB -1.093 17.803 19.000 -0.173 0.000 0.810 406 A HN 0.787 nan 8.150 nan 0.000 0.446 407 Y N -3.435 116.798 120.300 -0.111 0.000 2.524 407 Y HA 0.495 5.004 4.550 -0.068 0.000 0.266 407 Y C 1.072 176.806 175.900 -0.276 0.000 1.180 407 Y CA -0.102 57.895 58.100 -0.173 0.000 1.244 407 Y CB -0.404 37.955 38.460 -0.169 0.000 1.125 407 Y HN 0.374 nan 8.280 nan 0.000 0.524 408 G N 0.423 109.124 108.800 -0.166 0.000 2.132 408 G HA2 -0.328 3.592 3.960 -0.067 0.000 0.234 408 G HA3 -0.328 3.592 3.960 -0.067 0.000 0.234 408 G C -0.023 174.827 174.900 -0.084 0.000 0.989 408 G CA 0.396 45.422 45.100 -0.123 0.000 0.676 408 G HN 0.658 nan 8.290 nan 0.000 0.522 409 Y N -0.210 120.128 120.300 0.064 0.000 2.507 409 Y HA 0.397 4.905 4.550 -0.070 0.000 0.254 409 Y C 2.233 178.163 175.900 0.050 0.000 1.171 409 Y CA 0.087 58.244 58.100 0.095 0.000 1.238 409 Y CB 1.124 39.688 38.460 0.174 0.000 1.148 409 Y HN 0.297 nan 8.280 nan 0.000 0.525 410 G N 1.203 110.088 108.800 0.141 0.000 3.434 410 G HA2 0.366 4.286 3.960 -0.067 0.000 0.258 410 G HA3 0.366 4.286 3.960 -0.067 0.000 0.258 410 G C -0.108 174.891 174.900 0.165 0.000 1.128 410 G CA -0.017 45.173 45.100 0.149 0.000 0.792 410 G HN 0.260 nan 8.290 nan 0.000 0.539 411 L N -4.310 116.997 121.223 0.141 0.000 2.568 411 L HA 0.893 5.193 4.340 -0.067 0.000 0.257 411 L C -1.255 175.664 176.870 0.082 0.000 1.024 411 L CA -0.984 53.917 54.840 0.103 0.000 0.854 411 L CB 1.856 43.959 42.059 0.072 0.000 1.460 411 L HN -0.213 nan 8.230 nan 0.000 0.409 412 S N 0.921 116.635 115.700 0.024 0.000 2.532 412 S HA 0.848 5.278 4.470 -0.067 0.000 0.299 412 S C -0.488 174.039 174.600 -0.122 0.000 1.105 412 S CA -0.415 57.767 58.200 -0.030 0.000 1.018 412 S CB 1.921 65.107 63.200 -0.023 0.000 1.021 412 S HN 0.855 nan 8.310 nan 0.000 0.483 413 V N 0.537 120.285 119.914 -0.278 0.000 3.156 413 V HA 0.937 5.017 4.120 -0.067 0.000 0.310 413 V C -0.174 175.543 176.094 -0.628 0.000 1.234 413 V CA -0.926 61.168 62.300 -0.342 0.000 1.065 413 V CB 1.456 33.132 31.823 -0.245 0.000 1.088 413 V HN 0.831 nan 8.190 nan 0.000 0.451 414 T N -1.976 112.323 114.554 -0.426 0.000 2.949 414 T HA 0.777 5.087 4.350 -0.067 0.000 0.287 414 T C 1.116 175.694 174.700 -0.204 0.000 1.034 414 T CA -0.046 61.824 62.100 -0.383 0.000 1.018 414 T CB 1.566 70.335 68.868 -0.166 0.000 1.135 414 T HN 1.675 nan 8.240 nan 0.000 0.532 415 A N 0.796 123.642 122.820 0.043 0.000 1.933 415 A HA 0.050 4.330 4.320 -0.067 0.000 0.218 415 A C 2.276 179.913 177.584 0.088 0.000 1.175 415 A CA 0.936 53.093 52.037 0.200 0.000 0.628 415 A CB -0.955 18.175 19.000 0.217 0.000 0.814 415 A HN 0.814 nan 8.150 nan 0.000 0.444 416 I N -0.102 120.481 120.570 0.022 0.000 2.226 416 I HA -0.276 3.853 4.170 -0.067 0.000 0.245 416 I C 2.626 178.763 176.117 0.033 0.000 1.100 416 I CA 1.677 62.977 61.300 0.000 0.000 1.374 416 I CB -1.350 36.610 38.000 -0.066 0.000 1.057 416 I HN 0.508 nan 8.210 nan 0.000 0.413 417 Q N -0.110 119.695 119.800 0.008 0.000 2.084 417 Q HA -0.226 4.074 4.340 -0.067 0.000 0.202 417 Q C 2.263 178.306 176.000 0.072 0.000 0.978 417 Q CA 1.243 57.066 55.803 0.033 0.000 0.844 417 Q CB -0.190 28.523 28.738 -0.042 0.000 0.898 417 Q HN 0.312 nan 8.270 nan 0.000 0.426 418 L N 0.511 121.784 121.223 0.084 0.000 2.083 418 L HA -0.114 4.186 4.340 -0.067 0.000 0.209 418 L C 2.130 179.155 176.870 0.260 0.000 1.083 418 L CA 1.911 56.858 54.840 0.177 0.000 0.752 418 L CB -0.680 41.499 42.059 0.200 0.000 0.899 418 L HN 0.121 nan 8.230 nan 0.000 0.433 419 A N -1.742 121.191 122.820 0.189 0.000 1.898 419 A HA -0.279 4.001 4.320 -0.067 0.000 0.216 419 A C 2.391 180.138 177.584 0.271 0.000 1.181 419 A CA 1.726 53.888 52.037 0.208 0.000 0.620 419 A CB -1.066 18.017 19.000 0.140 0.000 0.819 419 A HN 0.707 nan 8.150 nan 0.000 0.442 420 H N -0.544 118.583 119.070 0.094 0.000 2.387 420 H HA -0.046 4.469 4.556 -0.068 0.000 0.299 420 H C 2.267 177.633 175.328 0.063 0.000 1.090 420 H CA 1.064 57.146 56.048 0.056 0.000 1.332 420 H CB 0.057 29.821 29.762 0.003 0.000 1.386 420 H HN 0.466 nan 8.280 nan 0.000 0.516 421 A N 0.357 123.197 122.820 0.034 0.000 1.898 421 A HA -0.180 4.099 4.320 -0.067 0.000 0.216 421 A C 2.026 179.725 177.584 0.191 0.000 1.181 421 A CA 1.166 53.131 52.037 -0.119 0.000 0.620 421 A CB -1.016 17.757 19.000 -0.378 0.000 0.819 421 A HN 0.500 nan 8.150 nan 0.000 0.442 422 Y N 0.002 120.457 120.300 0.258 0.000 2.293 422 Y HA -0.066 4.447 4.550 -0.062 0.000 0.291 422 Y C 2.858 178.836 175.900 0.129 0.000 1.137 422 Y CA 0.747 59.024 58.100 0.295 0.000 1.202 422 Y CB -0.440 38.207 38.460 0.312 0.000 0.990 422 Y HN 0.341 nan 8.280 nan 0.000 0.537 423 A N -0.036 122.919 122.820 0.224 0.000 1.902 423 A HA -0.161 4.119 4.320 -0.067 0.000 0.217 423 A C 2.466 180.035 177.584 -0.024 0.000 1.181 423 A CA 1.838 53.933 52.037 0.096 0.000 0.623 423 A CB -1.247 17.842 19.000 0.148 0.000 0.818 423 A HN 0.396 nan 8.150 nan 0.000 0.443 424 A N -0.593 122.192 122.820 -0.058 0.000 1.908 424 A HA -0.065 4.215 4.320 -0.067 0.000 0.218 424 A C 2.136 179.656 177.584 -0.107 0.000 1.181 424 A CA 1.804 53.780 52.037 -0.101 0.000 0.627 424 A CB -0.632 18.276 19.000 -0.153 0.000 0.818 424 A HN 0.636 nan 8.150 nan 0.000 0.445 425 L N -0.278 120.885 121.223 -0.101 0.000 2.046 425 L HA -0.061 4.239 4.340 -0.067 0.000 0.208 425 L C 2.699 179.335 176.870 -0.390 0.000 1.077 425 L CA 2.213 56.938 54.840 -0.193 0.000 0.747 425 L CB -0.827 41.100 42.059 -0.220 0.000 0.896 425 L HN 0.347 nan 8.230 nan 0.000 0.432 426 A N -0.788 121.662 122.820 -0.617 0.000 1.930 426 A HA -0.203 4.077 4.320 -0.067 0.000 0.217 426 A C 1.804 179.158 177.584 -0.383 0.000 1.175 426 A CA 1.500 52.994 52.037 -0.905 0.000 0.627 426 A CB -0.811 17.672 19.000 -0.862 0.000 0.815 426 A HN 0.552 nan 8.150 nan 0.000 0.443 427 N N 0.794 119.360 118.700 -0.223 0.000 2.623 427 N HA 0.101 4.801 4.740 -0.067 0.000 0.263 427 N C -0.877 174.574 175.510 -0.098 0.000 1.218 427 N CA 0.172 53.151 53.050 -0.118 0.000 0.949 427 N CB -0.624 37.822 38.487 -0.068 0.000 1.270 427 N HN 0.233 nan 8.380 nan 0.000 0.507 428 D N -0.317 120.011 120.400 -0.120 0.000 2.751 428 D HA -0.192 4.408 4.640 -0.067 0.000 0.233 428 D C 1.001 177.258 176.300 -0.072 0.000 1.149 428 D CA 1.438 55.387 54.000 -0.085 0.000 0.682 428 D CB -1.448 39.321 40.800 -0.051 0.000 1.068 428 D HN 0.589 nan 8.370 nan 0.000 0.429 429 G N -0.409 108.339 108.800 -0.087 0.000 2.179 429 G HA2 -0.383 3.537 3.960 -0.067 0.000 0.260 429 G HA3 -0.383 3.537 3.960 -0.067 0.000 0.260 429 G C 0.297 175.162 174.900 -0.059 0.000 0.977 429 G CA 0.564 45.624 45.100 -0.067 0.000 0.641 429 G HN 0.621 nan 8.290 nan 0.000 0.533 430 K N 1.046 121.411 120.400 -0.058 0.000 2.253 430 K HA 0.556 4.836 4.320 -0.067 0.000 0.277 430 K C 0.113 176.683 176.600 -0.050 0.000 1.053 430 K CA -0.071 56.190 56.287 -0.045 0.000 0.892 430 K CB 0.793 33.275 32.500 -0.030 0.000 1.102 430 K HN 0.101 nan 8.250 nan 0.000 0.469 431 S N 3.717 119.382 115.700 -0.059 0.000 2.465 431 S HA 0.266 4.696 4.470 -0.067 0.000 0.279 431 S C -0.538 174.072 174.600 0.017 0.000 1.201 431 S CA -0.737 57.420 58.200 -0.072 0.000 1.053 431 S CB 0.510 63.621 63.200 -0.148 0.000 0.953 431 S HN 0.380 nan 8.310 nan 0.000 0.488 432 V N 8.424 128.386 119.914 0.080 0.000 2.427 432 V HA 0.464 4.544 4.120 -0.067 0.000 0.286 432 V C -1.929 174.271 176.094 0.176 0.000 1.034 432 V CA -2.033 60.324 62.300 0.094 0.000 0.893 432 V CB 1.252 33.111 31.823 0.060 0.000 0.982 432 V HN 0.757 nan 8.190 nan 0.000 0.452 433 P HA 0.091 nan 4.420 nan 0.000 0.266 433 P C -0.267 177.009 177.300 -0.040 0.000 1.195 433 P CA -0.110 63.025 63.100 0.059 0.000 0.768 433 P CB 0.684 32.399 31.700 0.024 0.000 0.838 434 L N 1.566 122.656 121.223 -0.223 0.000 2.485 434 L HA 0.156 4.455 4.340 -0.067 0.000 0.275 434 L C 1.122 177.936 176.870 -0.093 0.000 1.207 434 L CA 0.803 55.500 54.840 -0.238 0.000 0.855 434 L CB 0.222 42.064 42.059 -0.362 0.000 1.114 434 L HN 0.444 nan 8.230 nan 0.000 0.485 435 S N 2.540 118.207 115.700 -0.055 0.000 2.547 435 S HA 0.448 4.877 4.470 -0.067 0.000 0.281 435 S C 0.272 174.870 174.600 -0.003 0.000 1.118 435 S CA -0.724 57.470 58.200 -0.010 0.000 0.947 435 S CB 1.398 64.593 63.200 -0.009 0.000 1.053 435 S HN 0.587 nan 8.310 nan 0.000 0.482 436 M N 2.902 122.528 119.600 0.043 0.000 2.371 436 M HA 0.157 4.596 4.480 -0.067 0.000 0.246 436 M C 0.576 176.857 176.300 -0.031 0.000 1.103 436 M CA 0.375 55.701 55.300 0.042 0.000 1.010 436 M CB -0.322 32.377 32.600 0.165 0.000 1.457 436 M HN 0.827 nan 8.290 nan 0.000 0.486 437 T N -1.743 112.767 114.554 -0.074 0.000 2.932 437 T HA 0.507 4.817 4.350 -0.067 0.000 0.289 437 T C 0.056 174.697 174.700 -0.099 0.000 1.039 437 T CA -0.896 61.102 62.100 -0.169 0.000 1.024 437 T CB 2.254 70.934 68.868 -0.313 0.000 1.090 437 T HN 0.210 nan 8.240 nan 0.000 0.496 438 R N 1.178 121.619 120.500 -0.098 0.000 2.502 438 R HA 0.310 4.610 4.340 -0.067 0.000 0.292 438 R C -0.878 175.392 176.300 -0.051 0.000 0.998 438 R CA -0.193 55.873 56.100 -0.058 0.000 1.056 438 R CB -0.018 30.255 30.300 -0.046 0.000 0.939 438 R HN 0.561 nan 8.270 nan 0.000 0.411 439 V N 6.065 125.961 119.914 -0.030 0.000 2.364 439 V HA 0.066 4.146 4.120 -0.067 0.000 0.272 439 V C 0.191 176.277 176.094 -0.013 0.000 1.036 439 V CA -0.216 62.071 62.300 -0.021 0.000 0.880 439 V CB 1.370 33.186 31.823 -0.012 0.000 0.991 439 V HN 0.874 nan 8.190 nan 0.000 0.460 440 D N 3.145 123.538 120.400 -0.012 0.000 2.369 440 D HA 0.057 4.657 4.640 -0.067 0.000 0.231 440 D C 1.178 177.478 176.300 0.000 0.000 0.967 440 D CA 0.537 54.534 54.000 -0.004 0.000 0.905 440 D CB 0.398 41.197 40.800 -0.002 0.000 1.044 440 D HN 0.386 nan 8.370 nan 0.000 0.487 441 R N 1.672 122.171 120.500 -0.001 0.000 2.215 441 R HA 0.344 4.644 4.340 -0.067 0.000 0.337 441 R C -0.937 175.364 176.300 0.002 0.000 1.010 441 R CA -0.293 55.808 56.100 0.002 0.000 0.871 441 R CB 0.740 31.042 30.300 0.003 0.000 1.134 441 R HN -0.239 nan 8.270 nan 0.000 0.477 442 V N 7.177 127.093 119.914 0.004 0.000 2.521 442 V HA 0.137 4.216 4.120 -0.067 0.000 0.286 442 V C -1.624 174.474 176.094 0.007 0.000 1.034 442 V CA -1.164 61.140 62.300 0.006 0.000 1.045 442 V CB 0.641 32.468 31.823 0.008 0.000 0.974 442 V HN 0.790 nan 8.190 nan 0.000 0.480 443 P HA 0.152 nan 4.420 nan 0.000 0.270 443 P C 0.495 177.800 177.300 0.010 0.000 1.223 443 P CA -0.341 62.765 63.100 0.009 0.000 0.785 443 P CB 0.582 32.288 31.700 0.011 0.000 0.923 444 D N 0.134 120.539 120.400 0.008 0.000 2.178 444 D HA -0.000 4.599 4.640 -0.067 0.000 0.201 444 D C 1.298 177.602 176.300 0.007 0.000 0.980 444 D CA 1.744 55.748 54.000 0.006 0.000 0.842 444 D CB -0.484 40.319 40.800 0.005 0.000 0.948 444 D HN 0.644 nan 8.370 nan 0.000 0.472 445 G N -0.490 108.316 108.800 0.011 0.000 2.752 445 G HA2 -0.216 3.704 3.960 -0.067 0.000 0.234 445 G HA3 -0.216 3.704 3.960 -0.067 0.000 0.234 445 G C -0.466 174.435 174.900 0.003 0.000 1.367 445 G CA -0.201 44.907 45.100 0.013 0.000 0.879 445 G HN 0.226 nan 8.290 nan 0.000 0.563 446 V N -0.108 119.804 119.914 -0.004 0.000 2.588 446 V HA 0.566 4.646 4.120 -0.067 0.000 0.304 446 V C 0.214 176.295 176.094 -0.023 0.000 1.042 446 V CA -0.411 61.882 62.300 -0.012 0.000 0.877 446 V CB 1.811 33.626 31.823 -0.014 0.000 0.996 446 V HN 0.942 nan 8.190 nan 0.000 0.425 447 Q N 2.738 122.526 119.800 -0.020 0.000 2.431 447 Q HA 0.211 4.511 4.340 -0.067 0.000 0.234 447 Q C 0.633 176.616 176.000 -0.029 0.000 1.203 447 Q CA 0.087 55.875 55.803 -0.025 0.000 0.902 447 Q CB 0.916 29.644 28.738 -0.018 0.000 1.455 447 Q HN 0.828 nan 8.270 nan 0.000 0.515 448 V N 1.619 121.508 119.914 -0.042 0.000 2.788 448 V HA 0.274 4.354 4.120 -0.067 0.000 0.251 448 V C 0.679 176.750 176.094 -0.037 0.000 1.068 448 V CA 0.701 62.973 62.300 -0.048 0.000 1.090 448 V CB -0.152 31.625 31.823 -0.076 0.000 0.710 448 V HN 0.529 nan 8.190 nan 0.000 0.467 449 I N 1.600 122.150 120.570 -0.033 0.000 2.545 449 I HA 0.433 4.563 4.170 -0.067 0.000 0.292 449 I C 0.279 176.381 176.117 -0.026 0.000 1.040 449 I CA -0.591 60.694 61.300 -0.025 0.000 1.068 449 I CB 2.282 40.269 38.000 -0.022 0.000 1.251 449 I HN 0.238 nan 8.210 nan 0.000 0.424 450 S N 4.957 120.646 115.700 -0.019 0.000 2.560 450 S HA 0.157 4.587 4.470 -0.067 0.000 0.284 450 S C -1.938 172.649 174.600 -0.022 0.000 1.327 450 S CA -0.732 57.458 58.200 -0.017 0.000 1.055 450 S CB 0.668 63.862 63.200 -0.009 0.000 0.868 450 S HN 0.416 nan 8.310 nan 0.000 0.506 451 P HA -0.104 nan 4.420 nan 0.000 0.217 451 P C 1.006 178.295 177.300 -0.020 0.000 1.148 451 P CA 1.320 64.406 63.100 -0.023 0.000 0.828 451 P CB 0.008 31.697 31.700 -0.017 0.000 0.783 452 E N -0.679 119.513 120.200 -0.013 0.000 2.031 452 E HA -0.119 4.190 4.350 -0.067 0.000 0.193 452 E C 2.055 178.648 176.600 -0.012 0.000 0.994 452 E CA 1.038 57.433 56.400 -0.009 0.000 0.800 452 E CB -1.348 28.350 29.700 -0.004 0.000 0.752 452 E HN 0.015 nan 8.360 nan 0.000 0.447 453 V N 1.124 121.029 119.914 -0.015 0.000 2.295 453 V HA -0.263 3.817 4.120 -0.067 0.000 0.246 453 V C 2.234 178.306 176.094 -0.037 0.000 1.049 453 V CA 1.825 64.113 62.300 -0.021 0.000 1.024 453 V CB -0.878 30.934 31.823 -0.018 0.000 0.648 453 V HN 0.369 nan 8.190 nan 0.000 0.447 454 A N -0.686 122.107 122.820 -0.044 0.000 1.902 454 A HA -0.249 4.030 4.320 -0.067 0.000 0.217 454 A C 2.563 180.118 177.584 -0.048 0.000 1.181 454 A CA 2.273 54.272 52.037 -0.064 0.000 0.623 454 A CB -0.845 18.110 19.000 -0.076 0.000 0.818 454 A HN 0.478 nan 8.150 nan 0.000 0.443 455 S N -1.016 114.666 115.700 -0.030 0.000 2.370 455 S HA -0.155 4.275 4.470 -0.067 0.000 0.226 455 S C 2.082 176.682 174.600 0.001 0.000 1.033 455 S CA 2.265 60.459 58.200 -0.010 0.000 1.011 455 S CB -0.602 62.594 63.200 -0.006 0.000 0.852 455 S HN 0.641 nan 8.310 nan 0.000 0.457 456 T N 1.639 116.189 114.554 -0.008 0.000 2.708 456 T HA -0.063 4.247 4.350 -0.067 0.000 0.266 456 T C 1.853 176.546 174.700 -0.012 0.000 1.037 456 T CA 1.620 63.716 62.100 -0.007 0.000 1.146 456 T CB -0.535 68.329 68.868 -0.008 0.000 0.865 456 T HN 0.288 nan 8.240 nan 0.000 0.435 457 V N 1.570 121.466 119.914 -0.030 0.000 2.407 457 V HA -0.213 3.866 4.120 -0.067 0.000 0.248 457 V C 2.599 178.703 176.094 0.017 0.000 1.055 457 V CA 1.579 63.849 62.300 -0.050 0.000 1.049 457 V CB -0.796 30.955 31.823 -0.119 0.000 0.662 457 V HN 0.499 nan 8.190 nan 0.000 0.455 458 Q N 0.278 120.127 119.800 0.082 0.000 2.077 458 Q HA -0.189 4.111 4.340 -0.067 0.000 0.206 458 Q C 2.426 178.509 176.000 0.139 0.000 0.989 458 Q CA 1.946 57.893 55.803 0.241 0.000 0.853 458 Q CB -0.637 28.221 28.738 0.200 0.000 0.907 458 Q HN 0.720 nan 8.270 nan 0.000 0.418 459 G N 0.483 109.320 108.800 0.062 0.000 2.418 459 G HA2 -0.252 3.667 3.960 -0.067 0.000 0.217 459 G HA3 -0.252 3.667 3.960 -0.067 0.000 0.217 459 G C 1.362 176.264 174.900 0.003 0.000 1.158 459 G CA 0.902 46.016 45.100 0.023 0.000 0.771 459 G HN 0.191 nan 8.290 nan 0.000 0.545 460 M N -0.027 119.569 119.600 -0.007 0.000 2.086 460 M HA 0.045 4.485 4.480 -0.067 0.000 0.261 460 M C 2.534 178.812 176.300 -0.037 0.000 1.067 460 M CA 1.160 56.443 55.300 -0.028 0.000 1.116 460 M CB -0.417 32.154 32.600 -0.047 0.000 1.348 460 M HN 0.122 nan 8.290 nan 0.000 0.407 461 L N -0.382 120.817 121.223 -0.041 0.000 2.201 461 L HA -0.201 4.098 4.340 -0.067 0.000 0.212 461 L C 2.638 179.463 176.870 -0.076 0.000 1.105 461 L CA 1.112 55.902 54.840 -0.083 0.000 0.775 461 L CB -0.712 41.268 42.059 -0.131 0.000 0.913 461 L HN 0.455 nan 8.230 nan 0.000 0.440 462 Q N -0.227 119.552 119.800 -0.034 0.000 2.119 462 Q HA -0.220 4.079 4.340 -0.067 0.000 0.201 462 Q C 2.231 178.238 176.000 0.010 0.000 0.972 462 Q CA 1.211 57.013 55.803 -0.002 0.000 0.847 462 Q CB 0.158 28.902 28.738 0.011 0.000 0.903 462 Q HN 0.456 nan 8.270 nan 0.000 0.433 463 Q N -0.223 119.575 119.800 -0.002 0.000 2.124 463 Q HA -0.107 4.192 4.340 -0.067 0.000 0.202 463 Q C 2.254 178.260 176.000 0.010 0.000 0.977 463 Q CA 1.161 56.967 55.803 0.005 0.000 0.850 463 Q CB -0.361 28.374 28.738 -0.005 0.000 0.901 463 Q HN 0.297 nan 8.270 nan 0.000 0.429 464 V N 0.428 120.339 119.914 -0.006 0.000 2.332 464 V HA -0.218 3.862 4.120 -0.067 0.000 0.248 464 V C 2.400 178.516 176.094 0.036 0.000 1.055 464 V CA 1.512 63.812 62.300 -0.000 0.000 1.038 464 V CB -0.544 31.260 31.823 -0.032 0.000 0.651 464 V HN 0.107 nan 8.190 nan 0.000 0.450 465 V N -0.504 119.437 119.914 0.044 0.000 2.446 465 V HA -0.105 3.974 4.120 -0.067 0.000 0.244 465 V C 2.250 178.398 176.094 0.089 0.000 1.039 465 V CA 1.660 64.001 62.300 0.070 0.000 1.045 465 V CB -0.387 31.482 31.823 0.077 0.000 0.681 465 V HN 0.601 nan 8.190 nan 0.000 0.459 466 E N 0.302 120.552 120.200 0.084 0.000 2.307 466 E HA 0.242 4.552 4.350 -0.067 0.000 0.195 466 E C 1.061 177.705 176.600 0.073 0.000 0.975 466 E CA 0.495 56.951 56.400 0.094 0.000 0.878 466 E CB 0.220 29.985 29.700 0.108 0.000 0.845 466 E HN 0.545 nan 8.360 nan 0.000 0.488 467 A N 1.730 124.582 122.820 0.054 0.000 2.366 467 A HA 0.067 4.346 4.320 -0.067 0.000 0.249 467 A C 0.471 178.079 177.584 0.039 0.000 1.084 467 A CA -0.311 51.748 52.037 0.037 0.000 0.794 467 A CB 0.386 19.399 19.000 0.022 0.000 1.034 467 A HN -0.014 nan 8.150 nan 0.000 0.491 468 Q N -0.299 119.514 119.800 0.021 0.000 2.300 468 Q HA 0.306 4.606 4.340 -0.067 0.000 0.280 468 Q C 1.191 177.202 176.000 0.018 0.000 1.033 468 Q CA 1.560 57.369 55.803 0.010 0.000 0.903 468 Q CB 0.845 29.580 28.738 -0.006 0.000 1.195 468 Q HN 1.651 nan 8.270 nan 0.000 0.386 469 G N 2.265 111.080 108.800 0.026 0.000 2.179 469 G HA2 -0.250 3.669 3.960 -0.067 0.000 0.260 469 G HA3 -0.250 3.669 3.960 -0.067 0.000 0.260 469 G C 0.532 175.474 174.900 0.070 0.000 0.977 469 G CA 0.009 45.133 45.100 0.040 0.000 0.641 469 G HN 0.851 nan 8.290 nan 0.000 0.533 470 G N -0.981 107.873 108.800 0.090 0.000 2.553 470 G HA2 0.526 4.446 3.960 -0.067 0.000 0.278 470 G HA3 0.526 4.446 3.960 -0.067 0.000 0.278 470 G C 0.536 175.524 174.900 0.146 0.000 1.349 470 G CA 0.184 45.342 45.100 0.095 0.000 1.037 470 G HN 0.936 nan 8.290 nan 0.000 0.508 471 V N 1.830 121.797 119.914 0.089 0.000 2.055 471 V HA 0.066 4.145 4.120 -0.067 0.000 0.248 471 V C 1.227 177.295 176.094 -0.044 0.000 1.476 471 V CA -0.058 62.248 62.300 0.008 0.000 1.417 471 V CB -1.431 30.421 31.823 0.049 0.000 1.465 471 V HN 0.627 nan 8.190 nan 0.000 0.502 472 F N 1.727 121.668 119.950 -0.016 0.000 2.269 472 F HA -0.091 4.400 4.527 -0.061 0.000 0.301 472 F C 1.999 177.779 175.800 -0.034 0.000 1.082 472 F CA 1.025 59.016 58.000 -0.015 0.000 1.360 472 F CB -0.486 38.511 39.000 -0.005 0.000 1.041 472 F HN 0.194 nan 8.300 nan 0.000 0.512 473 R N 0.694 120.712 120.500 -0.804 0.000 2.285 473 R HA 0.112 4.412 4.340 -0.067 0.000 0.213 473 R C 2.077 178.183 176.300 -0.324 0.000 1.068 473 R CA 0.675 56.437 56.100 -0.564 0.000 1.004 473 R CB -0.419 29.497 30.300 -0.640 0.000 0.873 473 R HN 0.481 nan 8.270 nan 0.000 0.467 474 A N 0.552 123.170 122.820 -0.337 0.000 2.238 474 A HA 0.028 4.308 4.320 -0.067 0.000 0.210 474 A C 0.480 178.056 177.584 -0.014 0.000 1.179 474 A CA -0.127 51.713 52.037 -0.327 0.000 0.827 474 A CB 0.164 18.638 19.000 -0.876 0.000 0.856 474 A HN 0.237 nan 8.150 nan 0.000 0.488 475 Q N 0.070 119.876 119.800 0.009 0.000 2.315 475 Q HA 0.291 4.591 4.340 -0.067 0.000 0.289 475 Q C -0.939 175.107 176.000 0.078 0.000 1.044 475 Q CA 0.176 56.029 55.803 0.084 0.000 0.920 475 Q CB 1.081 29.878 28.738 0.099 0.000 1.214 475 Q HN 0.199 nan 8.270 nan 0.000 0.392 476 V N 5.328 125.304 119.914 0.103 0.000 2.334 476 V HA 0.255 4.335 4.120 -0.067 0.000 0.281 476 V C -2.212 173.956 176.094 0.123 0.000 1.016 476 V CA -2.115 60.235 62.300 0.083 0.000 0.832 476 V CB 1.064 32.914 31.823 0.044 0.000 0.999 476 V HN 0.688 nan 8.190 nan 0.000 0.439 477 P HA 0.269 nan 4.420 nan 0.000 0.262 477 P C 1.041 178.375 177.300 0.057 0.000 1.199 477 P CA 1.149 64.285 63.100 0.059 0.000 0.763 477 P CB 0.683 32.404 31.700 0.035 0.000 0.790 478 G N 1.487 110.251 108.800 -0.059 0.000 2.213 478 G HA2 -0.218 3.701 3.960 -0.067 0.000 0.236 478 G HA3 -0.218 3.701 3.960 -0.067 0.000 0.236 478 G C -0.376 174.250 174.900 -0.456 0.000 0.991 478 G CA -0.361 44.575 45.100 -0.273 0.000 0.629 478 G HN 0.477 nan 8.290 nan 0.000 0.517 479 Y N 0.299 120.542 120.300 -0.095 0.000 2.576 479 Y HA 0.701 5.211 4.550 -0.067 0.000 0.346 479 Y C 0.315 176.150 175.900 -0.108 0.000 1.018 479 Y CA -1.237 56.806 58.100 -0.096 0.000 1.050 479 Y CB 1.212 39.665 38.460 -0.012 0.000 1.280 479 Y HN 0.112 nan 8.280 nan 0.000 0.474 480 H N 1.212 120.419 119.070 0.228 0.000 2.690 480 H HA 0.651 5.166 4.556 -0.068 0.000 0.314 480 H C -0.509 174.926 175.328 0.179 0.000 1.069 480 H CA -0.223 55.922 56.048 0.162 0.000 1.436 480 H CB 1.117 30.958 29.762 0.131 0.000 1.462 480 H HN 0.780 nan 8.280 nan 0.000 0.511 481 A N 2.242 125.222 122.820 0.267 0.000 2.354 481 A HA 0.817 5.097 4.320 -0.067 0.000 0.321 481 A C -0.746 176.913 177.584 0.124 0.000 1.125 481 A CA -0.321 51.856 52.037 0.233 0.000 0.799 481 A CB 1.471 20.662 19.000 0.317 0.000 1.293 481 A HN 0.753 nan 8.150 nan 0.000 0.452 482 A N -0.213 122.580 122.820 -0.045 0.000 2.475 482 A HA 0.987 5.266 4.320 -0.067 0.000 0.301 482 A C -0.037 177.280 177.584 -0.445 0.000 1.059 482 A CA -0.011 51.845 52.037 -0.302 0.000 0.710 482 A CB 1.595 20.247 19.000 -0.581 0.000 1.288 482 A HN 2.613 nan 8.150 nan 0.000 0.408 483 G N -0.017 108.582 108.800 -0.335 0.000 2.315 483 G HA2 0.544 4.464 3.960 -0.067 0.000 0.294 483 G HA3 0.544 4.464 3.960 -0.067 0.000 0.294 483 G C -1.813 172.803 174.900 -0.474 0.000 1.300 483 G CA -0.343 44.461 45.100 -0.492 0.000 0.843 483 G HN 1.030 nan 8.290 nan 0.000 0.527 484 K N -0.104 119.752 120.400 -0.907 0.000 2.525 484 K HA 0.695 4.975 4.320 -0.067 0.000 0.254 484 K C 0.098 176.254 176.600 -0.739 0.000 0.934 484 K CA -0.047 55.914 56.287 -0.542 0.000 0.802 484 K CB 1.776 34.138 32.500 -0.229 0.000 1.295 484 K HN 1.095 nan 8.250 nan 0.000 0.433 485 S N 1.200 116.736 115.700 -0.272 0.000 2.693 485 S HA 0.936 5.366 4.470 -0.067 0.000 0.276 485 S C 0.206 174.770 174.600 -0.060 0.000 1.192 485 S CA -0.152 58.002 58.200 -0.076 0.000 0.994 485 S CB 1.524 64.811 63.200 0.145 0.000 1.012 485 S HN 0.901 nan 8.310 nan 0.000 0.550 486 G N -0.481 108.321 108.800 0.003 0.000 2.523 486 G HA2 0.513 4.433 3.960 -0.067 0.000 0.291 486 G HA3 0.513 4.433 3.960 -0.067 0.000 0.291 486 G C -1.555 173.411 174.900 0.109 0.000 1.450 486 G CA -0.758 44.375 45.100 0.056 0.000 0.790 486 G HN 0.760 nan 8.290 nan 0.000 0.496 487 T N 0.784 115.463 114.554 0.208 0.000 2.770 487 T HA 0.696 5.006 4.350 -0.067 0.000 0.283 487 T C 0.424 175.310 174.700 0.310 0.000 0.988 487 T CA 0.247 62.473 62.100 0.210 0.000 0.957 487 T CB 1.329 70.289 68.868 0.153 0.000 0.930 487 T HN 1.103 nan 8.240 nan 0.000 0.443 488 A N 3.613 126.546 122.820 0.187 0.000 2.293 488 A HA 0.804 5.084 4.320 -0.067 0.000 0.302 488 A C 0.167 177.886 177.584 0.225 0.000 1.119 488 A CA -0.689 51.474 52.037 0.210 0.000 0.823 488 A CB 0.683 19.570 19.000 -0.188 0.000 1.097 488 A HN 0.795 nan 8.150 nan 0.000 0.491 489 R N 0.922 121.553 120.500 0.218 0.000 2.621 489 R HA 0.545 4.844 4.340 -0.067 0.000 0.292 489 R C -0.671 175.627 176.300 -0.004 0.000 0.969 489 R CA -0.529 55.541 56.100 -0.050 0.000 0.887 489 R CB 1.417 31.597 30.300 -0.199 0.000 1.180 489 R HN 0.843 nan 8.270 nan 0.000 0.450 502 A N 1.683 124.259 122.820 -0.407 0.000 2.306 502 A HA 0.799 5.079 4.320 -0.067 0.000 0.314 502 A C -1.309 175.982 177.584 -0.489 0.000 1.164 502 A CA -0.247 51.614 52.037 -0.293 0.000 0.822 502 A CB 0.555 19.480 19.000 -0.125 0.000 1.130 502 A HN 0.549 nan 8.150 nan 0.000 0.496 503 Y N 0.396 120.679 120.300 -0.029 0.000 2.524 503 Y HA 0.713 5.215 4.550 -0.080 0.000 0.344 503 Y C 0.319 176.186 175.900 -0.056 0.000 1.012 503 Y CA -0.584 57.490 58.100 -0.044 0.000 1.068 503 Y CB 2.288 40.713 38.460 -0.060 0.000 1.249 503 Y HN 0.726 nan 8.280 nan 0.000 0.468 504 R N 0.171 120.718 120.500 0.078 0.000 2.673 504 R HA 0.560 4.860 4.340 -0.067 0.000 0.281 504 R C -1.339 174.953 176.300 -0.014 0.000 0.991 504 R CA -0.745 55.331 56.100 -0.040 0.000 0.896 504 R CB 2.093 32.245 30.300 -0.247 0.000 1.201 504 R HN 0.529 nan 8.270 nan 0.000 0.457 505 S N 2.666 118.367 115.700 0.002 0.000 2.499 505 S HA 0.541 4.970 4.470 -0.067 0.000 0.279 505 S C -0.485 174.110 174.600 -0.008 0.000 1.219 505 S CA -0.653 57.569 58.200 0.037 0.000 1.062 505 S CB 0.397 63.648 63.200 0.086 0.000 0.978 505 S HN 0.269 nan 8.310 nan 0.000 0.489 506 L N 2.987 124.211 121.223 0.001 0.000 2.341 506 L HA 0.709 5.009 4.340 -0.067 0.000 0.267 506 L C -1.039 175.856 176.870 0.042 0.000 1.009 506 L CA -0.826 54.002 54.840 -0.020 0.000 0.819 506 L CB 1.568 43.583 42.059 -0.073 0.000 1.323 506 L HN 0.591 nan 8.230 nan 0.000 0.425 507 F N 1.487 121.365 119.950 -0.120 0.000 2.574 507 F HA 0.755 5.238 4.527 -0.072 0.000 0.313 507 F C -0.868 174.768 175.800 -0.272 0.000 1.130 507 F CA -0.406 57.469 58.000 -0.207 0.000 0.936 507 F CB 1.756 40.620 39.000 -0.226 0.000 1.219 507 F HN 0.459 nan 8.300 nan 0.000 0.445 508 A N 3.685 125.833 122.820 -1.120 0.000 2.371 508 A HA 0.966 5.245 4.320 -0.067 0.000 0.311 508 A C -0.593 176.278 177.584 -1.188 0.000 1.068 508 A CA -0.024 51.411 52.037 -1.004 0.000 0.744 508 A CB 1.345 19.520 19.000 -1.375 0.000 1.239 508 A HN 1.430 nan 8.150 nan 0.000 0.435 509 G N -0.048 108.446 108.800 -0.510 0.000 2.490 509 G HA2 0.786 4.706 3.960 -0.067 0.000 0.308 509 G HA3 0.786 4.706 3.960 -0.067 0.000 0.308 509 G C -1.232 173.882 174.900 0.358 0.000 1.286 509 G CA 0.087 45.048 45.100 -0.233 0.000 0.825 509 G HN 1.775 nan 8.290 nan 0.000 0.479 510 F N -2.439 117.770 119.950 0.432 0.000 2.741 510 F HA 0.955 5.443 4.527 -0.066 0.000 0.313 510 F C -0.301 175.685 175.800 0.310 0.000 1.153 510 F CA -1.163 57.043 58.000 0.344 0.000 0.931 510 F CB 1.393 40.537 39.000 0.240 0.000 1.335 510 F HN 1.513 nan 8.300 nan 0.000 0.460 511 A N 0.417 123.501 122.820 0.439 0.000 2.586 511 A HA 0.838 5.118 4.320 -0.067 0.000 0.291 511 A C -3.412 174.277 177.584 0.175 0.000 1.062 511 A CA -1.768 50.426 52.037 0.262 0.000 0.666 511 A CB 1.253 20.299 19.000 0.077 0.000 1.281 511 A HN 0.490 nan 8.150 nan 0.000 0.421 512 P HA 0.348 nan 4.420 nan 0.000 0.271 512 P C 0.890 178.374 177.300 0.306 0.000 1.216 512 P CA 0.613 63.861 63.100 0.246 0.000 0.771 512 P CB 1.060 32.940 31.700 0.301 0.000 0.864 513 A N 3.231 126.248 122.820 0.328 0.000 1.978 513 A HA -0.182 4.098 4.320 -0.067 0.000 0.220 513 A C 1.859 179.605 177.584 0.269 0.000 1.170 513 A CA 2.453 54.685 52.037 0.326 0.000 0.636 513 A CB -1.735 17.402 19.000 0.229 0.000 0.810 513 A HN 0.610 nan 8.150 nan 0.000 0.448 514 T N -4.401 110.289 114.554 0.227 0.000 3.081 514 T HA 0.126 4.436 4.350 -0.067 0.000 0.255 514 T C 0.282 175.062 174.700 0.133 0.000 1.113 514 T CA 1.006 63.196 62.100 0.150 0.000 1.082 514 T CB 0.113 69.061 68.868 0.132 0.000 0.939 514 T HN 0.240 nan 8.240 nan 0.000 0.506 515 D N 1.526 122.018 120.400 0.154 0.000 3.118 515 D HA 0.318 4.917 4.640 -0.067 0.000 0.259 515 D C -3.164 173.206 176.300 0.116 0.000 1.292 515 D CA -1.741 52.325 54.000 0.111 0.000 0.784 515 D CB 1.095 41.957 40.800 0.104 0.000 1.413 515 D HN 0.093 nan 8.370 nan 0.000 0.583 516 P HA 0.169 nan 4.420 nan 0.000 0.266 516 P C 0.711 178.054 177.300 0.072 0.000 1.195 516 P CA -0.097 63.078 63.100 0.125 0.000 0.768 516 P CB 1.036 32.762 31.700 0.043 0.000 0.838 517 R N 1.872 122.426 120.500 0.090 0.000 2.320 517 R HA 0.363 4.662 4.340 -0.067 0.000 0.193 517 R C 0.521 176.858 176.300 0.062 0.000 0.885 517 R CA 0.490 56.625 56.100 0.058 0.000 1.085 517 R CB 0.366 30.693 30.300 0.044 0.000 1.253 517 R HN 0.432 nan 8.270 nan 0.000 0.636 518 I N 0.825 121.450 120.570 0.091 0.000 2.545 518 I HA 0.479 4.608 4.170 -0.067 0.000 0.292 518 I C -0.609 175.628 176.117 0.201 0.000 1.040 518 I CA -1.083 60.276 61.300 0.098 0.000 1.068 518 I CB 2.185 40.202 38.000 0.027 0.000 1.251 518 I HN -0.065 nan 8.210 nan 0.000 0.424 519 A N 7.010 129.955 122.820 0.208 0.000 2.340 519 A HA 0.949 5.229 4.320 -0.067 0.000 0.331 519 A C -0.792 176.936 177.584 0.241 0.000 1.140 519 A CA -0.604 51.622 52.037 0.314 0.000 0.801 519 A CB 1.970 21.162 19.000 0.320 0.000 1.234 519 A HN 0.807 nan 8.150 nan 0.000 0.469 520 M N 2.101 121.874 119.600 0.289 0.000 2.421 520 M HA 0.597 5.037 4.480 -0.067 0.000 0.287 520 M C -2.223 174.197 176.300 0.200 0.000 1.183 520 M CA -0.478 54.962 55.300 0.233 0.000 0.916 520 M CB 2.162 34.917 32.600 0.259 0.000 1.701 520 M HN 0.441 nan 8.290 nan 0.000 0.470 521 V N 4.054 124.047 119.914 0.132 0.000 2.588 521 V HA 0.632 4.711 4.120 -0.067 0.000 0.304 521 V C -0.990 175.168 176.094 0.106 0.000 1.042 521 V CA -0.686 61.655 62.300 0.070 0.000 0.877 521 V CB 2.087 33.935 31.823 0.043 0.000 0.996 521 V HN 0.680 nan 8.190 nan 0.000 0.425 522 V N 5.370 125.352 119.914 0.112 0.000 2.448 522 V HA 0.569 4.649 4.120 -0.067 0.000 0.295 522 V C -0.431 175.687 176.094 0.039 0.000 1.025 522 V CA -0.578 61.779 62.300 0.094 0.000 0.859 522 V CB 1.963 33.868 31.823 0.137 0.000 0.988 522 V HN 0.598 nan 8.190 nan 0.000 0.431 523 V N 6.514 126.433 119.914 0.008 0.000 2.444 523 V HA 0.564 4.643 4.120 -0.067 0.000 0.294 523 V C -0.408 175.663 176.094 -0.040 0.000 1.022 523 V CA -0.381 61.885 62.300 -0.056 0.000 0.850 523 V CB 1.818 33.592 31.823 -0.081 0.000 0.992 523 V HN 0.710 nan 8.190 nan 0.000 0.426 524 I N 3.311 123.854 120.570 -0.045 0.000 2.447 524 I HA 0.392 4.522 4.170 -0.067 0.000 0.287 524 I C -0.719 175.379 176.117 -0.031 0.000 1.023 524 I CA -0.600 60.683 61.300 -0.028 0.000 1.083 524 I CB 2.075 40.065 38.000 -0.017 0.000 1.245 524 I HN 0.523 nan 8.210 nan 0.000 0.434 525 D N 6.107 126.492 120.400 -0.026 0.000 2.424 525 D HA 0.126 4.726 4.640 -0.067 0.000 0.244 525 D C -0.096 176.204 176.300 0.001 0.000 1.134 525 D CA 0.322 54.314 54.000 -0.014 0.000 0.881 525 D CB 0.870 41.666 40.800 -0.007 0.000 1.191 525 D HN 0.267 nan 8.370 nan 0.000 0.445 526 E N 2.526 122.744 120.200 0.031 0.000 2.133 526 E HA 0.191 4.500 4.350 -0.067 0.000 0.274 526 E C -1.559 175.068 176.600 0.046 0.000 0.930 526 E CA -1.786 54.640 56.400 0.043 0.000 0.770 526 E CB 1.612 31.374 29.700 0.103 0.000 1.104 526 E HN 0.211 nan 8.360 nan 0.000 0.403 527 P HA -0.132 nan 4.420 nan 0.000 0.215 527 P C 0.029 177.343 177.300 0.023 0.000 1.157 527 P CA 0.898 64.000 63.100 0.003 0.000 0.859 527 P CB 0.136 31.815 31.700 -0.035 0.000 0.786 528 S N -1.357 114.338 115.700 -0.007 0.000 3.548 528 S HA -0.243 4.187 4.470 -0.067 0.000 0.698 528 S C 0.063 174.687 174.600 0.040 0.000 2.212 528 S CA 0.736 58.958 58.200 0.038 0.000 2.310 528 S CB -1.341 61.911 63.200 0.086 0.000 0.322 528 S HN 0.349 nan 8.310 nan 0.000 1.416 529 K N 0.639 121.086 120.400 0.078 0.000 3.098 529 K HA 0.611 4.890 4.320 -0.067 0.000 0.204 529 K C 0.299 176.896 176.600 -0.005 0.000 1.210 529 K CA 0.857 57.167 56.287 0.038 0.000 0.899 529 K CB 0.038 32.568 32.500 0.050 0.000 1.176 529 K HN 2.262 nan 8.250 nan 0.000 0.585 530 A N 0.234 122.973 122.820 -0.135 0.000 2.798 530 A HA -0.158 4.122 4.320 -0.067 0.000 0.282 530 A C 0.645 178.047 177.584 -0.304 0.000 1.464 530 A CA 1.457 53.349 52.037 -0.242 0.000 0.844 530 A CB -2.022 16.919 19.000 -0.098 0.000 1.006 530 A HN 0.695 nan 8.150 nan 0.000 0.577 531 G N -2.615 105.963 108.800 -0.370 0.000 2.552 531 G HA2 0.601 4.520 3.960 -0.067 0.000 0.324 531 G HA3 0.601 4.520 3.960 -0.067 0.000 0.324 531 G C -0.785 173.452 174.900 -1.105 0.000 1.217 531 G CA -0.734 43.984 45.100 -0.638 0.000 0.989 531 G HN 0.529 nan 8.290 nan 0.000 0.490 532 Y N 0.066 119.747 120.300 -1.032 0.000 2.426 532 Y HA 0.391 4.906 4.550 -0.058 0.000 0.325 532 Y C -0.261 175.219 175.900 -0.700 0.000 0.989 532 Y CA -0.794 56.937 58.100 -0.616 0.000 1.284 532 Y CB 1.432 39.695 38.460 -0.328 0.000 1.104 532 Y HN 0.431 nan 8.280 nan 0.000 0.481 533 F N -0.769 119.198 119.950 0.028 0.000 2.661 533 F HA 0.271 4.789 4.527 -0.015 0.000 0.306 533 F C 1.929 177.736 175.800 0.012 0.000 1.094 533 F CA -0.116 57.890 58.000 0.010 0.000 1.254 533 F CB 0.399 39.383 39.000 -0.026 0.000 1.040 533 F HN 0.703 nan 8.300 nan 0.000 0.562 534 G N 0.892 109.776 108.800 0.140 0.000 2.505 534 G HA2 -0.272 3.648 3.960 -0.067 0.000 0.220 534 G HA3 -0.272 3.648 3.960 -0.067 0.000 0.220 534 G C 1.961 176.924 174.900 0.106 0.000 1.145 534 G CA 1.118 46.288 45.100 0.116 0.000 0.761 534 G HN 0.490 nan 8.290 nan 0.000 0.571 535 G N -0.182 108.663 108.800 0.075 0.000 2.650 535 G HA2 0.127 4.046 3.960 -0.067 0.000 0.214 535 G HA3 0.127 4.046 3.960 -0.067 0.000 0.214 535 G C 1.580 176.438 174.900 -0.070 0.000 1.136 535 G CA 0.914 46.016 45.100 0.002 0.000 0.789 535 G HN 0.448 nan 8.290 nan 0.000 0.536 536 L N -0.313 120.918 121.223 0.014 0.000 2.286 536 L HA 0.393 4.693 4.340 -0.067 0.000 0.203 536 L C 2.437 179.297 176.870 -0.016 0.000 1.068 536 L CA 1.122 55.965 54.840 0.005 0.000 0.811 536 L CB -0.085 42.050 42.059 0.128 0.000 0.989 536 L HN -0.018 nan 8.230 nan 0.000 0.467 537 V N -1.760 118.169 119.914 0.025 0.000 2.581 537 V HA 0.009 4.089 4.120 -0.067 0.000 0.240 537 V C 2.103 178.188 176.094 -0.015 0.000 1.054 537 V CA 1.731 64.029 62.300 -0.004 0.000 1.076 537 V CB 0.548 32.373 31.823 0.002 0.000 0.748 537 V HN 0.506 nan 8.190 nan 0.000 0.474 538 S N 0.423 116.130 115.700 0.011 0.000 2.421 538 S HA 0.181 4.611 4.470 -0.067 0.000 0.224 538 S C 2.107 176.687 174.600 -0.033 0.000 1.035 538 S CA 0.979 59.195 58.200 0.027 0.000 0.953 538 S CB -0.108 63.144 63.200 0.087 0.000 0.810 538 S HN 0.761 nan 8.310 nan 0.000 0.497 539 A N 2.589 125.313 122.820 -0.160 0.000 1.908 539 A HA -0.046 4.234 4.320 -0.067 0.000 0.218 539 A C -0.288 177.104 177.584 -0.320 0.000 1.181 539 A CA 1.539 53.261 52.037 -0.525 0.000 0.627 539 A CB -1.788 16.866 19.000 -0.576 0.000 0.818 539 A HN 0.383 nan 8.150 nan 0.000 0.445 540 P HA -0.055 nan 4.420 nan 0.000 0.221 540 P C 1.521 178.772 177.300 -0.081 0.000 1.150 540 P CA 1.028 64.048 63.100 -0.135 0.000 0.800 540 P CB -0.122 31.510 31.700 -0.113 0.000 0.787 541 V N -0.618 119.264 119.914 -0.053 0.000 2.307 541 V HA -0.229 3.850 4.120 -0.067 0.000 0.245 541 V C 2.191 178.285 176.094 -0.000 0.000 1.045 541 V CA 1.664 63.949 62.300 -0.025 0.000 1.024 541 V CB -1.451 30.369 31.823 -0.005 0.000 0.651 541 V HN 0.026 nan 8.190 nan 0.000 0.449 542 F N 1.263 121.128 119.950 -0.142 0.000 2.095 542 F HA -0.252 4.232 4.527 -0.072 0.000 0.298 542 F C 2.777 178.491 175.800 -0.144 0.000 1.104 542 F CA 2.015 59.939 58.000 -0.127 0.000 1.232 542 F CB -0.498 38.381 39.000 -0.202 0.000 0.987 542 F HN 0.113 nan 8.300 nan 0.000 0.475 543 S N 0.054 115.733 115.700 -0.034 0.000 2.359 543 S HA -0.265 4.165 4.470 -0.067 0.000 0.223 543 S C 2.094 176.595 174.600 -0.165 0.000 1.039 543 S CA 1.979 60.114 58.200 -0.108 0.000 1.042 543 S CB -0.404 62.763 63.200 -0.055 0.000 0.915 543 S HN 0.540 nan 8.310 nan 0.000 0.439 544 K N 0.080 120.408 120.400 -0.120 0.000 2.025 544 K HA 0.013 4.293 4.320 -0.067 0.000 0.207 544 K C 2.120 178.645 176.600 -0.124 0.000 1.049 544 K CA 1.455 57.683 56.287 -0.099 0.000 0.933 544 K CB -0.372 32.085 32.500 -0.073 0.000 0.714 544 K HN 0.264 nan 8.250 nan 0.000 0.438 545 V N 1.311 121.136 119.914 -0.148 0.000 2.427 545 V HA -0.221 3.859 4.120 -0.067 0.000 0.248 545 V C 2.266 178.228 176.094 -0.220 0.000 1.051 545 V CA 1.465 63.676 62.300 -0.148 0.000 1.048 545 V CB -0.309 31.450 31.823 -0.107 0.000 0.666 545 V HN 0.315 nan 8.190 nan 0.000 0.456 546 M N 1.098 120.466 119.600 -0.386 0.000 2.132 546 M HA -0.036 4.403 4.480 -0.067 0.000 0.263 546 M C 2.083 178.183 176.300 -0.332 0.000 1.065 546 M CA 2.126 57.149 55.300 -0.462 0.000 1.122 546 M CB -0.760 31.317 32.600 -0.870 0.000 1.365 546 M HN 0.239 nan 8.290 nan 0.000 0.411 547 A N -0.414 122.256 122.820 -0.250 0.000 1.883 547 A HA -0.022 4.257 4.320 -0.067 0.000 0.217 547 A C 2.363 179.891 177.584 -0.093 0.000 1.186 547 A CA 1.945 53.900 52.037 -0.136 0.000 0.624 547 A CB -1.842 17.130 19.000 -0.047 0.000 0.822 547 A HN 0.617 nan 8.150 nan 0.000 0.444 548 G N -0.790 107.958 108.800 -0.085 0.000 2.402 548 G HA2 0.045 3.964 3.960 -0.067 0.000 0.216 548 G HA3 0.045 3.964 3.960 -0.067 0.000 0.216 548 G C 1.760 176.629 174.900 -0.052 0.000 1.162 548 G CA 1.460 46.532 45.100 -0.046 0.000 0.777 548 G HN 0.806 nan 8.290 nan 0.000 0.539 549 A N 0.700 123.466 122.820 -0.091 0.000 1.877 549 A HA 0.070 4.349 4.320 -0.067 0.000 0.216 549 A C 2.449 179.979 177.584 -0.091 0.000 1.186 549 A CA 1.350 53.339 52.037 -0.080 0.000 0.620 549 A CB -0.491 18.451 19.000 -0.098 0.000 0.822 549 A HN 0.343 nan 8.150 nan 0.000 0.443 550 L N -1.141 119.977 121.223 -0.175 0.000 2.042 550 L HA -0.214 4.085 4.340 -0.067 0.000 0.210 550 L C 2.887 179.727 176.870 -0.050 0.000 1.076 550 L CA 1.648 56.359 54.840 -0.214 0.000 0.749 550 L CB -0.465 41.212 42.059 -0.637 0.000 0.893 550 L HN 0.351 nan 8.230 nan 0.000 0.432 551 R N -0.189 120.311 120.500 -0.001 0.000 2.092 551 R HA -0.103 4.197 4.340 -0.067 0.000 0.231 551 R C 2.297 178.622 176.300 0.041 0.000 1.119 551 R CA 1.045 57.187 56.100 0.070 0.000 0.970 551 R CB -0.339 30.008 30.300 0.078 0.000 0.864 551 R HN 0.294 nan 8.270 nan 0.000 0.440 552 L N 0.060 121.293 121.223 0.017 0.000 2.131 552 L HA -0.114 4.186 4.340 -0.067 0.000 0.210 552 L C 2.028 178.909 176.870 0.018 0.000 1.092 552 L CA 1.159 56.011 54.840 0.019 0.000 0.759 552 L CB -0.072 41.995 42.059 0.015 0.000 0.903 552 L HN 0.237 nan 8.230 nan 0.000 0.435 553 M N -0.605 119.003 119.600 0.013 0.000 2.494 553 M HA 0.091 4.531 4.480 -0.067 0.000 0.232 553 M C 0.017 176.336 176.300 0.032 0.000 1.137 553 M CA 0.035 55.345 55.300 0.017 0.000 1.012 553 M CB 0.282 32.885 32.600 0.005 0.000 1.567 553 M HN 0.188 nan 8.290 nan 0.000 0.486 554 N N 0.135 118.862 118.700 0.046 0.000 2.725 554 N HA -0.122 4.578 4.740 -0.067 0.000 0.249 554 N C -0.783 174.776 175.510 0.082 0.000 1.103 554 N CA 0.360 53.447 53.050 0.060 0.000 0.707 554 N CB -1.848 36.665 38.487 0.043 0.000 1.043 554 N HN 0.190 nan 8.380 nan 0.000 0.553 555 V N 1.154 121.133 119.914 0.109 0.000 2.521 555 V HA 0.165 4.244 4.120 -0.067 0.000 0.286 555 V C -1.558 174.682 176.094 0.244 0.000 1.034 555 V CA -0.903 61.487 62.300 0.150 0.000 1.045 555 V CB 0.676 32.564 31.823 0.108 0.000 0.974 555 V HN 0.015 nan 8.190 nan 0.000 0.480 556 P HA 0.217 nan 4.420 nan 0.000 0.267 556 P C -2.578 174.767 177.300 0.075 0.000 1.205 556 P CA -1.146 62.014 63.100 0.099 0.000 0.765 556 P CB -0.168 31.568 31.700 0.060 0.000 0.828 557 P HA -0.016 nan 4.420 nan 0.000 0.264 557 P C 0.297 177.458 177.300 -0.232 0.000 1.193 557 P CA 0.455 63.184 63.100 -0.618 0.000 0.763 557 P CB 0.352 31.689 31.700 -0.606 0.000 0.810 558 D N 0.746 121.066 120.400 -0.134 0.000 2.407 558 D HA -0.051 4.548 4.640 -0.067 0.000 0.208 558 D C 0.104 176.368 176.300 -0.060 0.000 1.083 558 D CA 0.293 54.301 54.000 0.012 0.000 0.844 558 D CB -0.488 40.420 40.800 0.180 0.000 0.967 558 D HN 0.098 nan 8.370 nan 0.000 0.506 559 N N 1.184 119.710 118.700 -0.290 0.000 3.245 559 N HA 0.105 4.805 4.740 -0.067 0.000 0.296 559 N C -0.989 174.426 175.510 -0.158 0.000 1.254 559 N CA -0.102 52.701 53.050 -0.411 0.000 1.190 559 N CB -0.144 38.008 38.487 -0.559 0.000 1.460 559 N HN 0.146 nan 8.380 nan 0.000 0.538 560 L N 1.922 123.114 121.223 -0.051 0.000 2.319 560 L HA 0.584 4.884 4.340 -0.067 0.000 0.267 560 L C -1.780 175.099 176.870 0.014 0.000 1.011 560 L CA -1.716 53.108 54.840 -0.027 0.000 0.818 560 L CB 1.392 43.436 42.059 -0.025 0.000 1.316 560 L HN 0.229 nan 8.230 nan 0.000 0.432 561 P HA 0.065 nan 4.420 nan 0.000 0.263 561 P C 0.225 177.540 177.300 0.025 0.000 1.276 561 P CA -0.048 63.063 63.100 0.018 0.000 0.986 561 P CB -0.602 31.103 31.700 0.008 0.000 1.105 562 T N 0.000 114.578 114.554 0.039 0.000 3.816 562 T HA 0.000 4.310 4.350 -0.067 0.000 0.228 562 T CA 0.000 62.123 62.100 0.039 0.000 1.349 562 T CB 0.000 68.888 68.868 0.034 0.000 0.612 562 T HN 0.000 nan 8.240 nan 0.000 0.658