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 1te0_1_B DATA FIRST_RESID 37 DATA SEQUENCE FDSTDETPAS YNLAVRRAAP AVVNVYNRGL NTNSHNQLEI RTLGSGVIMD DATA SEQUENCE QRGYIITNKH VINDADQIIV ALQDGRVFEA LLVGSDSLTD LAVLIIKATG DATA SEQUENCE GLPTIPINAR RVPHIGDVVL AIGNPYNLGQ TITQGIISAT GRIGLNPTGR DATA SEQUENCE QNFLQTDASI NHGNSGGALV NSLGELMGIN TLSFDKSNDG ETPEGIGFAI DATA SEQUENCE PFQLATKIMD KLIRDGRVIR GYIGIGGREI APLHAQGGGI DQLQGIVVNE DATA SEQUENCE VSPDGPAANA GIQVNDLIIS VDNKPAISAL ETMDQVAEIR PGSVIPVVVM DATA SEQUENCE RDDKQLTLQV TIQEYPAT 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.797 175.800 -0.005 0.000 0.967 37 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 37 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 38 D N 1.853 122.250 120.400 -0.006 0.000 2.456 38 D HA 0.370 5.010 4.640 -0.000 0.000 0.219 38 D C 0.254 176.549 176.300 -0.007 0.000 1.126 38 D CA 0.494 54.490 54.000 -0.006 0.000 0.890 38 D CB 1.338 42.134 40.800 -0.006 0.000 1.025 38 D HN 0.265 nan 8.370 nan 0.000 0.511 39 S N 1.971 117.667 115.700 -0.008 0.000 2.517 39 S HA -0.071 4.399 4.470 -0.000 0.000 0.214 39 S C 1.894 176.488 174.600 -0.010 0.000 0.991 39 S CA -0.125 58.069 58.200 -0.010 0.000 0.906 39 S CB 0.314 63.508 63.200 -0.010 0.000 0.789 39 S HN 0.521 nan 8.310 nan 0.000 0.513 40 T N 3.105 117.654 114.554 -0.008 0.000 2.649 40 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 40 T C 1.050 175.744 174.700 -0.009 0.000 1.036 40 T CA 1.803 63.898 62.100 -0.008 0.000 1.157 40 T CB -0.391 68.473 68.868 -0.007 0.000 0.861 40 T HN 0.466 nan 8.240 nan 0.000 0.445 41 D N 0.519 120.914 120.400 -0.009 0.000 2.339 41 D HA 0.131 4.771 4.640 -0.000 0.000 0.217 41 D C 0.724 177.017 176.300 -0.012 0.000 1.050 41 D CA 0.140 54.134 54.000 -0.010 0.000 0.856 41 D CB 0.225 41.020 40.800 -0.008 0.000 0.922 41 D HN 0.504 nan 8.370 nan 0.000 0.518 42 E N 0.355 120.547 120.200 -0.013 0.000 2.342 42 E HA 0.242 4.592 4.350 -0.000 0.000 0.257 42 E C -0.327 176.261 176.600 -0.020 0.000 1.150 42 E CA 0.130 56.520 56.400 -0.017 0.000 0.926 42 E CB 0.973 30.663 29.700 -0.017 0.000 1.074 42 E HN -0.227 nan 8.360 nan 0.000 0.449 43 T N 3.006 117.545 114.554 -0.025 0.000 2.815 43 T HA 0.342 4.691 4.350 -0.000 0.000 0.289 43 T C -2.313 172.362 174.700 -0.042 0.000 1.000 43 T CA -1.437 60.644 62.100 -0.032 0.000 0.958 43 T CB 0.992 69.841 68.868 -0.031 0.000 0.944 43 T HN 0.286 nan 8.240 nan 0.000 0.442 44 P HA 0.370 nan 4.420 nan 0.000 0.268 44 P C -0.326 176.923 177.300 -0.085 0.000 1.204 44 P CA -0.545 62.523 63.100 -0.055 0.000 0.768 44 P CB 0.237 31.908 31.700 -0.048 0.000 0.842 45 A N 2.256 125.015 122.820 -0.101 0.000 2.584 45 A HA 0.353 4.673 4.320 -0.000 0.000 0.239 45 A C 0.552 177.995 177.584 -0.236 0.000 1.043 45 A CA 0.657 52.592 52.037 -0.170 0.000 0.756 45 A CB -0.445 18.463 19.000 -0.153 0.000 0.963 45 A HN 0.539 nan 8.150 nan 0.000 0.511 46 S N 0.972 116.456 115.700 -0.361 0.000 2.537 46 S HA 0.538 5.008 4.470 -0.000 0.000 0.271 46 S C -0.745 173.548 174.600 -0.511 0.000 1.148 46 S CA -0.531 57.467 58.200 -0.337 0.000 0.868 46 S CB 0.619 63.727 63.200 -0.154 0.000 1.115 46 S HN 0.538 nan 8.310 nan 0.000 0.461 47 Y N 2.530 122.825 120.300 -0.009 0.000 2.625 47 Y HA 0.267 4.817 4.550 -0.000 0.000 0.285 47 Y C 1.782 177.675 175.900 -0.011 0.000 1.168 47 Y CA -0.325 57.769 58.100 -0.011 0.000 1.250 47 Y CB -0.157 38.295 38.460 -0.013 0.000 1.130 47 Y HN 0.697 nan 8.280 nan 0.000 0.526 48 N N 0.952 119.687 118.700 0.057 0.000 2.381 48 N HA -0.165 4.575 4.740 -0.000 0.000 0.182 48 N C 1.690 177.224 175.510 0.040 0.000 1.025 48 N CA 0.813 53.888 53.050 0.042 0.000 0.888 48 N CB -0.031 38.462 38.487 0.011 0.000 0.965 48 N HN 0.431 nan 8.380 nan 0.000 0.438 49 L N -0.040 121.208 121.223 0.042 0.000 2.072 49 L HA 0.173 4.513 4.340 -0.000 0.000 0.205 49 L C 2.090 178.983 176.870 0.039 0.000 1.079 49 L CA 1.643 56.502 54.840 0.032 0.000 0.752 49 L CB -0.866 41.210 42.059 0.028 0.000 0.906 49 L HN 0.159 nan 8.230 nan 0.000 0.436 50 A N -0.745 122.114 122.820 0.064 0.000 1.877 50 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 50 A C 2.226 179.825 177.584 0.025 0.000 1.186 50 A CA 2.064 54.126 52.037 0.042 0.000 0.620 50 A CB -1.200 17.831 19.000 0.053 0.000 0.822 50 A HN 0.304 nan 8.150 nan 0.000 0.443 51 V N 0.366 120.303 119.914 0.038 0.000 2.252 51 V HA -0.362 3.758 4.120 -0.000 0.000 0.249 51 V C 2.624 178.729 176.094 0.018 0.000 1.056 51 V CA 2.494 64.809 62.300 0.026 0.000 1.022 51 V CB -0.974 30.869 31.823 0.035 0.000 0.641 51 V HN 0.565 nan 8.190 nan 0.000 0.445 52 R N -0.318 120.193 120.500 0.019 0.000 2.127 52 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 52 R C 2.469 178.775 176.300 0.009 0.000 1.134 52 R CA 1.550 57.658 56.100 0.013 0.000 0.975 52 R CB -0.354 29.953 30.300 0.011 0.000 0.865 52 R HN 0.524 nan 8.270 nan 0.000 0.447 53 R N -0.474 120.030 120.500 0.006 0.000 2.127 53 R HA 0.089 4.429 4.340 -0.000 0.000 0.217 53 R C 1.899 178.196 176.300 -0.005 0.000 1.074 53 R CA 1.083 57.183 56.100 -0.001 0.000 0.991 53 R CB 0.160 30.457 30.300 -0.006 0.000 0.895 53 R HN 0.166 nan 8.270 nan 0.000 0.450 54 A N 0.190 123.007 122.820 -0.005 0.000 2.108 54 A HA 0.315 4.635 4.320 -0.000 0.000 0.206 54 A C 2.009 179.591 177.584 -0.003 0.000 1.212 54 A CA 0.495 52.525 52.037 -0.011 0.000 0.843 54 A CB 0.110 19.098 19.000 -0.021 0.000 0.902 54 A HN 0.244 nan 8.150 nan 0.000 0.477 55 A N 0.978 123.800 122.820 0.003 0.000 2.015 55 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 55 A C -0.054 177.537 177.584 0.012 0.000 1.163 55 A CA 1.540 53.581 52.037 0.007 0.000 0.646 55 A CB -1.444 17.563 19.000 0.011 0.000 0.806 55 A HN 0.407 nan 8.150 nan 0.000 0.448 56 P HA -0.146 nan 4.420 nan 0.000 0.218 56 P C 1.277 178.589 177.300 0.019 0.000 1.146 56 P CA 1.820 64.930 63.100 0.018 0.000 0.813 56 P CB -0.035 31.675 31.700 0.017 0.000 0.778 57 A N -1.386 121.441 122.820 0.011 0.000 2.251 57 A HA 0.137 4.457 4.320 -0.000 0.000 0.209 57 A C 0.800 178.391 177.584 0.010 0.000 1.187 57 A CA 0.201 52.244 52.037 0.010 0.000 0.823 57 A CB -0.447 18.555 19.000 0.004 0.000 0.846 57 A HN 0.020 nan 8.150 nan 0.000 0.486 58 V N 0.398 120.318 119.914 0.010 0.000 2.465 58 V HA 0.410 4.529 4.120 -0.000 0.000 0.279 58 V C -0.049 176.052 176.094 0.012 0.000 1.045 58 V CA -0.266 62.039 62.300 0.008 0.000 0.938 58 V CB 1.291 33.116 31.823 0.004 0.000 0.986 58 V HN 0.080 nan 8.190 nan 0.000 0.467 59 V N 3.680 123.598 119.914 0.006 0.000 2.914 59 V HA 0.500 4.620 4.120 -0.000 0.000 0.314 59 V C -0.359 175.718 176.094 -0.028 0.000 1.084 59 V CA -1.007 61.299 62.300 0.011 0.000 0.963 59 V CB 2.670 34.507 31.823 0.024 0.000 1.025 59 V HN 0.903 nan 8.190 nan 0.000 0.432 60 N N 1.733 120.404 118.700 -0.050 0.000 2.514 60 N HA 0.395 5.135 4.740 -0.000 0.000 0.277 60 N C -0.735 174.631 175.510 -0.239 0.000 1.126 60 N CA -0.115 52.813 53.050 -0.203 0.000 0.978 60 N CB 1.553 39.844 38.487 -0.326 0.000 1.106 60 N HN 0.347 nan 8.380 nan 0.000 0.461 61 V N 3.677 123.418 119.914 -0.289 0.000 2.357 61 V HA 0.288 4.408 4.120 -0.000 0.000 0.284 61 V C -0.776 175.157 176.094 -0.267 0.000 1.018 61 V CA -0.679 61.516 62.300 -0.174 0.000 0.841 61 V CB -0.192 31.579 31.823 -0.087 0.000 0.991 61 V HN 0.474 nan 8.190 nan 0.000 0.437 62 Y N 3.214 123.530 120.300 0.027 0.000 2.326 62 Y HA 0.400 4.949 4.550 -0.000 0.000 0.337 62 Y C 0.723 176.636 175.900 0.020 0.000 1.023 62 Y CA -0.553 57.560 58.100 0.023 0.000 1.143 62 Y CB 0.988 39.461 38.460 0.021 0.000 1.183 62 Y HN 0.584 nan 8.280 nan 0.000 0.485 63 N N 4.606 123.396 118.700 0.149 0.000 2.527 63 N HA 0.216 4.955 4.740 -0.000 0.000 0.236 63 N C -0.972 174.593 175.510 0.091 0.000 0.999 63 N CA -0.401 52.705 53.050 0.094 0.000 0.935 63 N CB 0.307 38.832 38.487 0.062 0.000 1.132 63 N HN 0.694 nan 8.380 nan 0.000 0.511 64 R N 1.616 122.163 120.500 0.078 0.000 2.460 64 R HA 0.590 4.930 4.340 -0.000 0.000 0.303 64 R C 0.129 176.453 176.300 0.039 0.000 0.968 64 R CA -0.899 55.235 56.100 0.055 0.000 0.889 64 R CB 1.710 32.034 30.300 0.041 0.000 1.123 64 R HN 0.524 nan 8.270 nan 0.000 0.455 65 G N 2.197 111.016 108.800 0.031 0.000 2.453 65 G HA2 0.470 4.430 3.960 -0.000 0.000 0.323 65 G HA3 0.470 4.430 3.960 -0.000 0.000 0.323 65 G C -0.583 174.329 174.900 0.019 0.000 1.198 65 G CA -0.851 44.263 45.100 0.025 0.000 0.959 65 G HN 0.357 nan 8.290 nan 0.000 0.482 66 L N 1.519 122.753 121.223 0.018 0.000 2.369 66 L HA 0.133 4.473 4.340 -0.000 0.000 0.279 66 L C 0.913 177.793 176.870 0.015 0.000 1.108 66 L CA -0.523 54.327 54.840 0.017 0.000 0.852 66 L CB 0.369 42.438 42.059 0.016 0.000 1.169 66 L HN 0.550 nan 8.230 nan 0.000 0.452 67 N N 1.340 120.050 118.700 0.017 0.000 2.294 67 N HA -0.068 4.672 4.740 -0.000 0.000 0.248 67 N C 0.591 176.106 175.510 0.008 0.000 1.242 67 N CA 0.510 53.569 53.050 0.014 0.000 0.848 67 N CB 0.606 39.105 38.487 0.021 0.000 1.084 67 N HN 0.584 nan 8.380 nan 0.000 0.457 68 T N 0.787 115.341 114.554 -0.000 0.000 3.003 68 T HA 0.070 4.420 4.350 -0.000 0.000 0.261 68 T C -0.407 174.278 174.700 -0.025 0.000 1.003 68 T CA -0.243 61.850 62.100 -0.012 0.000 0.917 68 T CB -0.178 68.683 68.868 -0.010 0.000 1.084 68 T HN 0.618 nan 8.240 nan 0.000 0.522 69 N N 1.221 119.912 118.700 -0.015 0.000 2.456 69 N HA 0.407 5.147 4.740 -0.000 0.000 0.288 69 N C -0.775 174.724 175.510 -0.019 0.000 1.059 69 N CA -0.440 52.597 53.050 -0.021 0.000 0.946 69 N CB 1.090 39.572 38.487 -0.010 0.000 1.150 69 N HN -0.153 nan 8.380 nan 0.000 0.479 70 S N 0.772 116.448 115.700 -0.040 0.000 3.305 70 S HA -0.212 4.258 4.470 -0.000 0.000 0.392 70 S C 0.510 175.134 174.600 0.040 0.000 0.833 70 S CA 0.880 59.073 58.200 -0.011 0.000 1.355 70 S CB -1.318 61.908 63.200 0.044 0.000 1.105 70 S HN 1.045 nan 8.310 nan 0.000 0.614 71 H N 0.565 119.634 119.070 -0.001 0.000 5.083 71 H HA -0.289 4.267 4.556 -0.000 0.000 0.082 71 H C 0.750 176.077 175.328 -0.002 0.000 0.560 71 H CA 2.300 58.347 56.048 -0.002 0.000 1.129 71 H CB -0.844 28.917 29.762 -0.002 0.000 0.554 71 H HN 0.894 nan 8.280 nan 0.000 0.676 72 N N -2.242 116.525 118.700 0.111 0.000 7.044 72 N HA -0.062 4.677 4.740 -0.000 0.000 0.428 72 N C -0.699 174.837 175.510 0.044 0.000 0.942 72 N CA 0.045 53.130 53.050 0.059 0.000 1.163 72 N CB -0.067 38.452 38.487 0.053 0.000 0.845 72 N HN 0.286 nan 8.380 nan 0.000 0.188 73 Q N -1.067 118.750 119.800 0.029 0.000 0.668 73 Q HA -0.124 4.216 4.340 -0.000 0.000 0.252 73 Q C -0.824 175.183 176.000 0.011 0.000 1.085 73 Q CA 1.095 56.907 55.803 0.016 0.000 0.540 73 Q CB -0.932 27.812 28.738 0.011 0.000 4.969 73 Q HN 0.631 nan 8.270 nan 0.000 0.319 74 L N 0.195 121.419 121.223 0.001 0.000 3.053 74 L HA 0.410 4.750 4.340 -0.000 0.000 0.244 74 L C -0.040 176.827 176.870 -0.006 0.000 1.430 74 L CA 0.788 55.623 54.840 -0.008 0.000 1.143 74 L CB -0.582 41.464 42.059 -0.023 0.000 1.539 74 L HN 0.309 nan 8.230 nan 0.000 0.442 75 E N 0.742 120.945 120.200 0.005 0.000 2.200 75 E HA 0.458 4.808 4.350 -0.000 0.000 0.283 75 E C -0.182 176.430 176.600 0.019 0.000 1.015 75 E CA -0.522 55.883 56.400 0.009 0.000 0.819 75 E CB 1.213 30.921 29.700 0.013 0.000 1.081 75 E HN 0.393 nan 8.360 nan 0.000 0.397 76 I N 4.163 124.746 120.570 0.022 0.000 2.662 76 I HA -0.070 4.100 4.170 -0.000 0.000 0.285 76 I C 1.752 177.901 176.117 0.053 0.000 1.161 76 I CA 0.640 61.974 61.300 0.057 0.000 1.415 76 I CB 0.416 38.462 38.000 0.076 0.000 1.385 76 I HN 0.587 nan 8.210 nan 0.000 0.552 77 R N 4.265 124.801 120.500 0.060 0.000 2.195 77 R HA 0.155 4.495 4.340 -0.000 0.000 0.197 77 R C 0.416 176.745 176.300 0.048 0.000 0.990 77 R CA 0.662 56.789 56.100 0.046 0.000 1.048 77 R CB 0.768 31.092 30.300 0.040 0.000 0.997 77 R HN 0.690 nan 8.270 nan 0.000 0.502 78 T N -0.444 114.149 114.554 0.065 0.000 2.718 78 T HA 0.453 4.803 4.350 -0.000 0.000 0.306 78 T C -2.257 172.480 174.700 0.062 0.000 1.485 78 T CA -0.629 61.504 62.100 0.056 0.000 0.997 78 T CB 1.336 70.237 68.868 0.054 0.000 1.504 78 T HN 0.095 nan 8.240 nan 0.000 0.497 79 L N 0.948 122.182 121.223 0.018 0.000 2.434 79 L HA 0.862 5.202 4.340 -0.000 0.000 0.260 79 L C -0.189 176.641 176.870 -0.067 0.000 0.983 79 L CA -0.214 54.588 54.840 -0.063 0.000 0.820 79 L CB 1.789 43.826 42.059 -0.036 0.000 1.361 79 L HN 0.960 nan 8.230 nan 0.000 0.410 80 G N 1.158 109.880 108.800 -0.130 0.000 2.664 80 G HA2 0.521 4.481 3.960 -0.000 0.000 0.303 80 G HA3 0.521 4.481 3.960 -0.000 0.000 0.303 80 G C -1.798 173.046 174.900 -0.095 0.000 1.243 80 G CA -0.329 44.733 45.100 -0.064 0.000 0.826 80 G HN 0.522 nan 8.290 nan 0.000 0.498 81 S N -1.709 113.960 115.700 -0.052 0.000 2.607 81 S HA 0.888 5.358 4.470 -0.000 0.000 0.303 81 S C -0.015 174.562 174.600 -0.039 0.000 1.086 81 S CA 0.048 58.220 58.200 -0.046 0.000 0.995 81 S CB 1.732 64.923 63.200 -0.016 0.000 1.084 81 S HN 1.388 nan 8.310 nan 0.000 0.507 82 G N -0.030 108.754 108.800 -0.027 0.000 2.690 82 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 82 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 82 G C -1.870 173.030 174.900 -0.000 0.000 1.403 82 G CA -0.470 44.622 45.100 -0.013 0.000 0.864 82 G HN 0.608 nan 8.290 nan 0.000 0.480 83 V N 1.420 121.339 119.914 0.008 0.000 2.357 83 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 83 V C 0.139 176.243 176.094 0.016 0.000 1.018 83 V CA -0.559 61.748 62.300 0.012 0.000 0.841 83 V CB 1.274 33.106 31.823 0.016 0.000 0.991 83 V HN 0.599 nan 8.190 nan 0.000 0.437 84 I N 6.137 126.713 120.570 0.010 0.000 2.436 84 I HA 0.105 4.274 4.170 -0.000 0.000 0.289 84 I C 1.187 177.316 176.117 0.020 0.000 1.083 84 I CA -0.070 61.235 61.300 0.007 0.000 1.372 84 I CB 1.096 39.089 38.000 -0.011 0.000 1.408 84 I HN 0.606 nan 8.210 nan 0.000 0.516 85 M N 3.940 123.567 119.600 0.044 0.000 2.394 85 M HA 0.089 4.569 4.480 -0.000 0.000 0.266 85 M C 0.138 176.469 176.300 0.052 0.000 1.098 85 M CA 0.918 56.249 55.300 0.051 0.000 1.149 85 M CB -1.154 31.486 32.600 0.068 0.000 1.369 85 M HN 0.687 nan 8.290 nan 0.000 0.450 86 D N -1.873 118.564 120.400 0.063 0.000 2.671 86 D HA 0.236 4.876 4.640 -0.000 0.000 0.273 86 D C -0.761 175.559 176.300 0.034 0.000 1.264 86 D CA -0.696 53.338 54.000 0.056 0.000 0.788 86 D CB 0.874 41.723 40.800 0.081 0.000 1.324 86 D HN -0.183 nan 8.370 nan 0.000 0.424 87 Q N 0.075 119.887 119.800 0.020 0.000 2.535 87 Q HA 0.355 4.695 4.340 -0.000 0.000 0.228 87 Q C 0.531 176.526 176.000 -0.009 0.000 1.062 87 Q CA 0.134 55.932 55.803 -0.009 0.000 0.967 87 Q CB 0.957 29.691 28.738 -0.006 0.000 1.273 87 Q HN 0.749 nan 8.270 nan 0.000 0.554 88 R N -1.098 119.367 120.500 -0.058 0.000 2.371 88 R HA -0.174 4.166 4.340 -0.000 0.000 0.250 88 R C 0.765 176.910 176.300 -0.258 0.000 0.674 88 R CA 0.694 56.734 56.100 -0.100 0.000 1.663 88 R CB -1.736 28.583 30.300 0.032 0.000 1.263 88 R HN 1.004 nan 8.270 nan 0.000 0.512 89 G N 0.723 109.396 108.800 -0.213 0.000 2.142 89 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.225 89 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.225 89 G C -0.247 174.460 174.900 -0.321 0.000 1.015 89 G CA 0.374 45.308 45.100 -0.277 0.000 0.716 89 G HN 0.304 nan 8.290 nan 0.000 0.508 90 Y N -0.460 119.805 120.300 -0.058 0.000 2.425 90 Y HA 0.557 5.107 4.550 -0.000 0.000 0.331 90 Y C 1.290 177.167 175.900 -0.038 0.000 1.157 90 Y CA -0.052 58.023 58.100 -0.042 0.000 1.372 90 Y CB 0.701 39.143 38.460 -0.029 0.000 1.253 90 Y HN 0.175 nan 8.280 nan 0.000 0.536 91 I N 5.018 125.662 120.570 0.124 0.000 2.465 91 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 91 I C -0.683 175.470 176.117 0.061 0.000 1.014 91 I CA -0.614 60.721 61.300 0.058 0.000 1.093 91 I CB 1.619 39.627 38.000 0.014 0.000 1.267 91 I HN 0.420 nan 8.210 nan 0.000 0.431 92 I N 5.393 125.988 120.570 0.042 0.000 2.392 92 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 92 I C 0.082 176.207 176.117 0.013 0.000 0.985 92 I CA -0.080 61.237 61.300 0.030 0.000 1.221 92 I CB 1.789 39.806 38.000 0.029 0.000 1.366 92 I HN 0.630 nan 8.210 nan 0.000 0.467 93 T N 2.642 117.196 114.554 0.000 0.000 2.693 93 T HA 0.381 4.731 4.350 -0.000 0.000 0.278 93 T C -0.377 174.300 174.700 -0.038 0.000 0.994 93 T CA -1.073 61.012 62.100 -0.025 0.000 1.033 93 T CB 0.959 69.797 68.868 -0.050 0.000 1.342 93 T HN 0.326 nan 8.240 nan 0.000 0.538 94 N N 1.174 119.815 118.700 -0.098 0.000 2.518 94 N HA 0.198 4.938 4.740 -0.000 0.000 0.283 94 N C 0.980 176.400 175.510 -0.151 0.000 1.119 94 N CA -0.383 52.583 53.050 -0.140 0.000 0.983 94 N CB 1.796 40.055 38.487 -0.379 0.000 1.139 94 N HN 0.701 nan 8.380 nan 0.000 0.465 95 K N 1.527 121.888 120.400 -0.064 0.000 2.113 95 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 95 K C 1.574 178.150 176.600 -0.040 0.000 1.047 95 K CA 1.357 57.625 56.287 -0.031 0.000 0.928 95 K CB -0.073 32.437 32.500 0.016 0.000 0.716 95 K HN 0.668 nan 8.250 nan 0.000 0.446 96 H N -1.083 118.005 119.070 0.030 0.000 2.559 96 H HA 0.010 4.566 4.556 -0.000 0.000 0.273 96 H C 1.548 176.892 175.328 0.026 0.000 1.000 96 H CA 0.673 56.737 56.048 0.026 0.000 1.195 96 H CB 0.068 29.848 29.762 0.028 0.000 1.368 96 H HN 0.045 nan 8.280 nan 0.000 0.592 97 V N 1.851 121.575 119.914 -0.316 0.000 2.591 97 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 97 V C 2.202 178.279 176.094 -0.028 0.000 1.053 97 V CA 1.416 63.639 62.300 -0.129 0.000 1.068 97 V CB -0.234 31.478 31.823 -0.186 0.000 0.689 97 V HN 0.502 nan 8.190 nan 0.000 0.462 98 I N -2.957 117.594 120.570 -0.032 0.000 4.018 98 I HA 0.309 4.479 4.170 -0.000 0.000 0.337 98 I C 0.520 176.649 176.117 0.020 0.000 1.327 98 I CA -0.648 60.654 61.300 0.003 0.000 1.100 98 I CB -0.796 37.204 38.000 0.000 0.000 1.025 98 I HN -0.021 nan 8.210 nan 0.000 0.396 99 N N 3.332 122.050 118.700 0.029 0.000 2.359 99 N HA -0.066 4.673 4.740 -0.000 0.000 0.261 99 N C 0.120 175.650 175.510 0.033 0.000 1.267 99 N CA 0.976 54.046 53.050 0.034 0.000 0.864 99 N CB -0.098 38.418 38.487 0.047 0.000 1.063 99 N HN 0.260 nan 8.380 nan 0.000 0.474 100 D N -1.502 118.914 120.400 0.027 0.000 3.041 100 D HA -0.178 4.462 4.640 -0.000 0.000 0.220 100 D C -0.263 176.054 176.300 0.028 0.000 1.157 100 D CA 0.835 54.850 54.000 0.025 0.000 0.876 100 D CB -1.263 39.552 40.800 0.025 0.000 1.107 100 D HN 0.661 nan 8.370 nan 0.000 0.422 101 A N 0.475 123.313 122.820 0.030 0.000 2.462 101 A HA 0.172 4.492 4.320 -0.000 0.000 0.243 101 A C 1.237 178.839 177.584 0.030 0.000 1.076 101 A CA 0.297 52.354 52.037 0.034 0.000 0.773 101 A CB 0.495 19.518 19.000 0.039 0.000 1.010 101 A HN 0.002 nan 8.150 nan 0.000 0.493 102 D N -0.121 120.297 120.400 0.029 0.000 2.249 102 D HA 0.026 4.666 4.640 -0.000 0.000 0.205 102 D C 0.564 176.881 176.300 0.028 0.000 0.962 102 D CA 1.153 55.168 54.000 0.025 0.000 0.860 102 D CB 0.361 41.174 40.800 0.022 0.000 0.955 102 D HN 0.681 nan 8.370 nan 0.000 0.505 103 Q N 0.366 120.186 119.800 0.034 0.000 2.284 103 Q HA 0.351 4.690 4.340 -0.000 0.000 0.269 103 Q C -1.952 174.081 176.000 0.054 0.000 1.026 103 Q CA -0.732 55.095 55.803 0.039 0.000 0.831 103 Q CB 2.367 31.125 28.738 0.033 0.000 1.322 103 Q HN -0.037 nan 8.270 nan 0.000 0.419 104 I N 4.771 125.376 120.570 0.059 0.000 2.378 104 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 104 I C -1.584 174.592 176.117 0.098 0.000 0.992 104 I CA -1.147 60.199 61.300 0.077 0.000 1.154 104 I CB 1.116 39.151 38.000 0.057 0.000 1.315 104 I HN 0.587 nan 8.210 nan 0.000 0.448 105 I N 7.763 128.421 120.570 0.146 0.000 2.646 105 I HA 0.477 4.647 4.170 -0.000 0.000 0.299 105 I C -0.571 175.686 176.117 0.233 0.000 1.036 105 I CA -0.878 60.526 61.300 0.174 0.000 1.074 105 I CB 1.944 40.041 38.000 0.162 0.000 1.258 105 I HN 0.239 nan 8.210 nan 0.000 0.430 106 V N 4.021 124.072 119.914 0.227 0.000 2.487 106 V HA 0.756 4.876 4.120 -0.000 0.000 0.298 106 V C -0.046 176.204 176.094 0.260 0.000 1.028 106 V CA -0.575 61.855 62.300 0.217 0.000 0.860 106 V CB 1.823 33.752 31.823 0.177 0.000 0.991 106 V HN 0.892 nan 8.190 nan 0.000 0.427 107 A N 6.085 129.047 122.820 0.237 0.000 2.343 107 A HA 0.852 5.171 4.320 -0.000 0.000 0.316 107 A C -0.904 176.772 177.584 0.153 0.000 1.104 107 A CA -0.548 51.617 52.037 0.214 0.000 0.768 107 A CB 0.985 20.161 19.000 0.293 0.000 1.213 107 A HN 0.728 nan 8.150 nan 0.000 0.456 108 L N 2.078 123.388 121.223 0.146 0.000 2.360 108 L HA 0.303 4.642 4.340 -0.000 0.000 0.271 108 L C 1.837 178.757 176.870 0.082 0.000 1.057 108 L CA -0.325 54.585 54.840 0.117 0.000 0.803 108 L CB 1.494 43.640 42.059 0.144 0.000 1.207 108 L HN 1.113 nan 8.230 nan 0.000 0.445 109 Q N 1.218 121.056 119.800 0.064 0.000 2.234 109 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 109 Q C 0.894 176.921 176.000 0.045 0.000 0.980 109 Q CA 2.108 57.940 55.803 0.049 0.000 0.869 109 Q CB 0.183 28.944 28.738 0.039 0.000 0.912 109 Q HN 0.832 nan 8.270 nan 0.000 0.436 110 D N -1.849 118.582 120.400 0.051 0.000 2.349 110 D HA 0.055 4.695 4.640 -0.000 0.000 0.224 110 D C 1.142 177.461 176.300 0.031 0.000 1.029 110 D CA 0.940 54.964 54.000 0.041 0.000 0.879 110 D CB 0.080 40.907 40.800 0.046 0.000 0.906 110 D HN 0.440 nan 8.370 nan 0.000 0.528 111 G N 0.080 108.899 108.800 0.032 0.000 2.213 111 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.236 111 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.236 111 G C 0.329 175.215 174.900 -0.024 0.000 0.991 111 G CA -0.131 44.975 45.100 0.009 0.000 0.629 111 G HN 0.457 nan 8.290 nan 0.000 0.517 112 R N 0.344 120.832 120.500 -0.020 0.000 2.623 112 R HA 0.464 4.804 4.340 -0.000 0.000 0.271 112 R C 0.403 176.580 176.300 -0.205 0.000 1.043 112 R CA 0.584 56.588 56.100 -0.160 0.000 1.083 112 R CB 1.532 31.770 30.300 -0.103 0.000 0.974 112 R HN 0.714 nan 8.270 nan 0.000 0.436 113 V N 2.480 122.164 119.914 -0.384 0.000 2.864 113 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 113 V C -1.280 174.479 176.094 -0.558 0.000 1.073 113 V CA -0.722 61.411 62.300 -0.278 0.000 0.956 113 V CB 1.585 33.353 31.823 -0.092 0.000 1.023 113 V HN 0.625 nan 8.190 nan 0.000 0.435 114 F N 1.917 121.882 119.950 0.025 0.000 2.608 114 F HA 0.559 5.086 4.527 -0.000 0.000 0.309 114 F C -0.109 175.703 175.800 0.020 0.000 1.103 114 F CA -0.515 57.493 58.000 0.013 0.000 0.954 114 F CB 2.041 41.044 39.000 0.005 0.000 1.267 114 F HN 0.776 nan 8.300 nan 0.000 0.444 115 E N 1.732 122.047 120.200 0.191 0.000 2.319 115 E HA 0.746 5.096 4.350 -0.000 0.000 0.268 115 E C -1.241 175.432 176.600 0.122 0.000 1.050 115 E CA -0.571 55.904 56.400 0.125 0.000 0.878 115 E CB 1.406 31.151 29.700 0.075 0.000 1.066 115 E HN 0.715 nan 8.360 nan 0.000 0.406 116 A N 3.742 126.610 122.820 0.080 0.000 2.365 116 A HA 0.494 4.814 4.320 -0.000 0.000 0.318 116 A C -1.296 176.306 177.584 0.030 0.000 1.091 116 A CA -0.792 51.272 52.037 0.044 0.000 0.763 116 A CB 1.151 20.177 19.000 0.043 0.000 1.248 116 A HN 0.601 nan 8.150 nan 0.000 0.442 117 L N 1.784 123.013 121.223 0.011 0.000 2.375 117 L HA 0.625 4.965 4.340 -0.000 0.000 0.271 117 L C -0.565 176.321 176.870 0.027 0.000 1.107 117 L CA -0.488 54.362 54.840 0.016 0.000 0.806 117 L CB 1.226 43.288 42.059 0.005 0.000 1.146 117 L HN 0.630 nan 8.230 nan 0.000 0.447 118 L N 5.558 126.800 121.223 0.032 0.000 2.268 118 L HA 0.302 4.642 4.340 -0.000 0.000 0.289 118 L C 0.432 177.329 176.870 0.045 0.000 1.064 118 L CA 0.247 55.108 54.840 0.036 0.000 0.824 118 L CB 1.076 43.152 42.059 0.029 0.000 1.202 118 L HN 0.639 nan 8.230 nan 0.000 0.433 119 V N 4.451 124.403 119.914 0.064 0.000 2.591 119 V HA 0.406 4.526 4.120 -0.000 0.000 0.249 119 V C 1.222 177.341 176.094 0.042 0.000 1.053 119 V CA 1.078 63.423 62.300 0.075 0.000 1.068 119 V CB -0.966 30.934 31.823 0.128 0.000 0.689 119 V HN 0.978 nan 8.190 nan 0.000 0.462 120 G N -0.782 108.037 108.800 0.031 0.000 2.313 120 G HA2 0.500 4.460 3.960 -0.000 0.000 0.296 120 G HA3 0.500 4.460 3.960 -0.000 0.000 0.296 120 G C -1.066 173.840 174.900 0.010 0.000 1.356 120 G CA 0.153 45.263 45.100 0.015 0.000 0.833 120 G HN 0.679 nan 8.290 nan 0.000 0.552 121 S N -1.176 114.526 115.700 0.003 0.000 2.588 121 S HA 0.743 5.213 4.470 -0.000 0.000 0.269 121 S C -2.147 172.450 174.600 -0.005 0.000 1.157 121 S CA -0.467 57.734 58.200 0.001 0.000 0.824 121 S CB 2.441 65.644 63.200 0.005 0.000 1.126 121 S HN 1.166 nan 8.310 nan 0.000 0.464 122 D N -0.166 120.231 120.400 -0.006 0.000 2.575 122 D HA 0.574 5.214 4.640 -0.000 0.000 0.250 122 D C 0.649 176.945 176.300 -0.006 0.000 1.279 122 D CA -0.441 53.551 54.000 -0.014 0.000 0.925 122 D CB 1.921 42.707 40.800 -0.023 0.000 1.261 122 D HN 0.321 nan 8.370 nan 0.000 0.567 123 S N 2.430 118.124 115.700 -0.011 0.000 2.383 123 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 123 S C 1.847 176.439 174.600 -0.015 0.000 1.030 123 S CA 0.800 58.995 58.200 -0.009 0.000 1.002 123 S CB -0.146 63.041 63.200 -0.021 0.000 0.829 123 S HN 0.607 nan 8.310 nan 0.000 0.467 124 L N 1.037 122.242 121.223 -0.030 0.000 2.201 124 L HA -0.071 4.268 4.340 -0.000 0.000 0.212 124 L C 2.225 179.109 176.870 0.022 0.000 1.105 124 L CA 1.390 56.212 54.840 -0.030 0.000 0.775 124 L CB -0.627 41.392 42.059 -0.066 0.000 0.913 124 L HN 0.456 nan 8.230 nan 0.000 0.440 125 T N -6.221 108.347 114.554 0.023 0.000 3.040 125 T HA 0.111 4.460 4.350 -0.000 0.000 0.266 125 T C 0.579 175.351 174.700 0.120 0.000 1.005 125 T CA 0.120 62.257 62.100 0.061 0.000 0.906 125 T CB 0.115 68.958 68.868 -0.042 0.000 1.082 125 T HN 0.201 nan 8.240 nan 0.000 0.531 126 D N 0.480 120.933 120.400 0.088 0.000 2.751 126 D HA -0.150 4.490 4.640 -0.000 0.000 0.233 126 D C -0.643 175.698 176.300 0.069 0.000 1.149 126 D CA 0.512 54.572 54.000 0.099 0.000 0.682 126 D CB -1.673 39.225 40.800 0.164 0.000 1.068 126 D HN 0.601 nan 8.370 nan 0.000 0.429 127 L N -0.474 120.771 121.223 0.036 0.000 2.342 127 L HA 0.883 5.223 4.340 -0.000 0.000 0.271 127 L C 0.474 177.346 176.870 0.003 0.000 1.008 127 L CA -0.546 54.305 54.840 0.018 0.000 0.818 127 L CB 1.828 43.895 42.059 0.013 0.000 1.296 127 L HN 0.154 nan 8.230 nan 0.000 0.427 128 A N 2.162 124.980 122.820 -0.002 0.000 2.485 128 A HA 0.892 5.212 4.320 -0.000 0.000 0.292 128 A C -1.400 176.191 177.584 0.013 0.000 1.147 128 A CA -0.535 51.504 52.037 0.003 0.000 0.750 128 A CB 2.117 21.116 19.000 -0.002 0.000 1.331 128 A HN 0.336 nan 8.150 nan 0.000 0.419 129 V N 1.134 121.064 119.914 0.027 0.000 2.588 129 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 129 V C -0.484 175.660 176.094 0.082 0.000 1.042 129 V CA -0.262 62.073 62.300 0.058 0.000 0.877 129 V CB 1.257 33.111 31.823 0.052 0.000 0.996 129 V HN 0.745 nan 8.190 nan 0.000 0.425 130 L N 5.021 126.297 121.223 0.089 0.000 2.304 130 L HA 0.743 5.083 4.340 -0.000 0.000 0.268 130 L C -0.620 176.284 176.870 0.057 0.000 1.010 130 L CA -0.873 54.006 54.840 0.065 0.000 0.813 130 L CB 2.255 44.331 42.059 0.028 0.000 1.315 130 L HN 0.609 nan 8.230 nan 0.000 0.445 131 I N 0.838 121.387 120.570 -0.036 0.000 2.571 131 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 131 I C -1.592 174.414 176.117 -0.185 0.000 1.115 131 I CA -0.298 60.872 61.300 -0.217 0.000 1.045 131 I CB 2.030 39.752 38.000 -0.463 0.000 1.238 131 I HN 0.437 nan 8.210 nan 0.000 0.424 132 I N 6.577 126.993 120.570 -0.257 0.000 2.750 132 I HA 0.496 4.666 4.170 -0.000 0.000 0.308 132 I C -0.748 175.177 176.117 -0.319 0.000 1.016 132 I CA -0.523 60.616 61.300 -0.269 0.000 1.098 132 I CB 1.674 39.436 38.000 -0.397 0.000 1.279 132 I HN 0.397 nan 8.210 nan 0.000 0.454 133 K N 3.922 124.175 120.400 -0.244 0.000 2.404 133 K HA 0.755 5.075 4.320 -0.000 0.000 0.257 133 K C -1.193 175.314 176.600 -0.154 0.000 1.026 133 K CA -0.292 55.902 56.287 -0.155 0.000 0.951 133 K CB 1.348 33.828 32.500 -0.035 0.000 1.203 133 K HN 0.563 nan 8.250 nan 0.000 0.446 134 A N 1.432 124.128 122.820 -0.207 0.000 2.374 134 A HA 0.469 4.789 4.320 -0.000 0.000 0.317 134 A C -0.296 177.296 177.584 0.014 0.000 1.094 134 A CA -0.807 51.163 52.037 -0.112 0.000 0.765 134 A CB 0.362 19.144 19.000 -0.363 0.000 1.268 134 A HN 0.698 nan 8.150 nan 0.000 0.438 135 T N 0.632 115.261 114.554 0.124 0.000 2.479 135 T HA 0.244 4.594 4.350 -0.000 0.000 0.213 135 T C 1.028 175.765 174.700 0.062 0.000 1.207 135 T CA 0.446 62.607 62.100 0.103 0.000 3.737 135 T CB -1.771 67.188 68.868 0.152 0.000 0.696 135 T HN 2.274 nan 8.240 nan 0.000 0.242 136 G N 1.773 110.592 108.800 0.032 0.000 2.203 136 G HA2 0.325 4.285 3.960 -0.000 0.000 0.227 136 G HA3 0.325 4.285 3.960 -0.000 0.000 0.227 136 G C 0.627 175.542 174.900 0.025 0.000 0.477 136 G CA 0.026 45.139 45.100 0.021 0.000 1.025 136 G HN 2.397 nan 8.290 nan 0.000 0.388 137 G N -0.170 108.636 108.800 0.010 0.000 3.055 137 G HA2 0.317 4.277 3.960 -0.000 0.000 0.685 137 G HA3 0.317 4.277 3.960 -0.000 0.000 0.685 137 G C -0.701 174.204 174.900 0.009 0.000 1.212 137 G CA -0.415 44.690 45.100 0.008 0.000 0.822 137 G HN 1.351 nan 8.290 nan 0.000 0.610 138 L N 3.162 124.382 121.223 -0.006 0.000 2.409 138 L HA 0.670 5.010 4.340 -0.000 0.000 0.262 138 L C -2.102 174.768 176.870 -0.001 0.000 0.992 138 L CA -2.240 52.594 54.840 -0.010 0.000 0.817 138 L CB 2.969 44.996 42.059 -0.053 0.000 1.350 138 L HN 0.450 nan 8.230 nan 0.000 0.411 139 P HA 0.251 nan 4.420 nan 0.000 0.276 139 P C -0.945 176.356 177.300 0.002 0.000 1.230 139 P CA -0.261 62.844 63.100 0.008 0.000 0.776 139 P CB 0.992 32.702 31.700 0.017 0.000 0.888 140 T N 0.208 114.763 114.554 0.001 0.000 2.907 140 T HA 0.508 4.857 4.350 -0.000 0.000 0.292 140 T C 0.083 174.782 174.700 -0.002 0.000 1.043 140 T CA -0.995 61.105 62.100 0.001 0.000 1.003 140 T CB 1.118 69.989 68.868 0.004 0.000 1.084 140 T HN 0.180 nan 8.240 nan 0.000 0.483 141 I N 2.766 123.335 120.570 -0.002 0.000 2.648 141 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 141 I C -2.250 173.853 176.117 -0.024 0.000 1.153 141 I CA -1.835 59.457 61.300 -0.014 0.000 1.426 141 I CB 0.358 38.350 38.000 -0.014 0.000 1.381 141 I HN 0.494 nan 8.210 nan 0.000 0.571 142 P HA 0.218 nan 4.420 nan 0.000 0.267 142 P C -0.914 176.338 177.300 -0.081 0.000 1.205 142 P CA 0.103 63.173 63.100 -0.050 0.000 0.765 142 P CB 0.385 32.052 31.700 -0.055 0.000 0.828 143 I N 1.872 122.402 120.570 -0.067 0.000 2.545 143 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 143 I C -1.181 174.887 176.117 -0.081 0.000 1.040 143 I CA -0.914 60.323 61.300 -0.104 0.000 1.068 143 I CB 2.074 40.044 38.000 -0.051 0.000 1.251 143 I HN 0.074 nan 8.210 nan 0.000 0.424 144 N N 5.629 124.240 118.700 -0.149 0.000 2.626 144 N HA 0.440 5.180 4.740 -0.000 0.000 0.242 144 N C 0.283 175.826 175.510 0.055 0.000 1.005 144 N CA -0.186 52.829 53.050 -0.059 0.000 0.905 144 N CB 1.811 40.248 38.487 -0.084 0.000 1.128 144 N HN 0.784 nan 8.380 nan 0.000 0.512 145 A N 3.579 126.501 122.820 0.170 0.000 2.209 145 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 145 A C 1.629 179.321 177.584 0.181 0.000 1.158 145 A CA 0.730 52.933 52.037 0.277 0.000 0.742 145 A CB -0.071 19.024 19.000 0.159 0.000 0.790 145 A HN 0.691 nan 8.150 nan 0.000 0.472 146 R N -0.921 119.649 120.500 0.117 0.000 2.317 146 R HA 0.099 4.439 4.340 -0.000 0.000 0.208 146 R C 0.541 176.889 176.300 0.081 0.000 0.914 146 R CA -0.161 55.987 56.100 0.080 0.000 1.060 146 R CB 0.021 30.348 30.300 0.046 0.000 1.015 146 R HN 0.311 nan 8.270 nan 0.000 0.498 147 R N 1.470 122.037 120.500 0.112 0.000 2.316 147 R HA 0.123 4.463 4.340 -0.000 0.000 0.314 147 R C -0.779 175.568 176.300 0.078 0.000 1.069 147 R CA -0.008 56.123 56.100 0.052 0.000 0.959 147 R CB 0.782 31.066 30.300 -0.027 0.000 0.987 147 R HN -0.181 nan 8.270 nan 0.000 0.446 148 V N 8.593 128.479 119.914 -0.047 0.000 2.383 148 V HA 0.317 4.436 4.120 -0.000 0.000 0.275 148 V C -1.944 173.923 176.094 -0.379 0.000 1.036 148 V CA -1.856 60.362 62.300 -0.137 0.000 0.889 148 V CB 1.339 33.093 31.823 -0.115 0.000 0.985 148 V HN 0.836 nan 8.190 nan 0.000 0.459 149 P HA 0.352 nan 4.420 nan 0.000 0.275 149 P C -0.838 176.293 177.300 -0.280 0.000 1.227 149 P CA -0.028 62.974 63.100 -0.163 0.000 0.781 149 P CB 0.408 32.121 31.700 0.021 0.000 0.906 150 H N 0.197 119.287 119.070 0.032 0.000 2.679 150 H HA 0.444 4.999 4.556 -0.001 0.000 0.367 150 H C 0.062 175.396 175.328 0.011 0.000 1.162 150 H CA -1.081 54.980 56.048 0.021 0.000 1.181 150 H CB 1.160 30.931 29.762 0.015 0.000 1.693 150 H HN 0.266 nan 8.280 nan 0.000 0.538 151 I N 1.949 122.604 120.570 0.141 0.000 2.598 151 I HA 0.050 4.219 4.170 -0.000 0.000 0.284 151 I C 1.145 177.297 176.117 0.058 0.000 1.140 151 I CA 1.243 62.584 61.300 0.070 0.000 1.420 151 I CB 0.344 38.373 38.000 0.049 0.000 1.387 151 I HN 1.090 nan 8.210 nan 0.000 0.553 152 G N 3.832 112.651 108.800 0.031 0.000 2.176 152 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 152 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 152 G C -0.037 174.873 174.900 0.018 0.000 0.986 152 G CA -0.510 44.600 45.100 0.017 0.000 0.643 152 G HN 0.581 nan 8.290 nan 0.000 0.522 153 D N 0.641 121.058 120.400 0.030 0.000 2.424 153 D HA 0.391 5.030 4.640 -0.000 0.000 0.244 153 D C 1.000 177.275 176.300 -0.042 0.000 1.134 153 D CA -0.041 53.965 54.000 0.010 0.000 0.881 153 D CB 1.568 42.375 40.800 0.012 0.000 1.191 153 D HN 0.162 nan 8.370 nan 0.000 0.445 154 V N 2.729 122.598 119.914 -0.075 0.000 2.585 154 V HA 0.185 4.305 4.120 -0.000 0.000 0.296 154 V C 0.587 176.555 176.094 -0.210 0.000 1.035 154 V CA -0.121 62.074 62.300 -0.176 0.000 1.084 154 V CB 0.849 32.505 31.823 -0.280 0.000 0.953 154 V HN 0.368 nan 8.190 nan 0.000 0.483 155 V N 4.058 123.846 119.914 -0.210 0.000 2.962 155 V HA 0.703 4.822 4.120 -0.000 0.000 0.313 155 V C -0.811 175.167 176.094 -0.194 0.000 1.099 155 V CA -0.973 61.218 62.300 -0.180 0.000 0.971 155 V CB 2.213 33.971 31.823 -0.108 0.000 1.028 155 V HN 0.590 nan 8.190 nan 0.000 0.430 156 L N 2.955 124.085 121.223 -0.155 0.000 2.333 156 L HA 0.840 5.180 4.340 -0.000 0.000 0.280 156 L C 0.245 177.071 176.870 -0.073 0.000 1.004 156 L CA -0.812 53.958 54.840 -0.115 0.000 0.820 156 L CB 1.880 43.884 42.059 -0.092 0.000 1.247 156 L HN 0.960 nan 8.230 nan 0.000 0.416 157 A N 5.533 128.318 122.820 -0.057 0.000 2.252 157 A HA 0.703 5.023 4.320 -0.000 0.000 0.309 157 A C -0.400 177.170 177.584 -0.024 0.000 1.285 157 A CA -0.349 51.666 52.037 -0.037 0.000 0.900 157 A CB 0.083 19.061 19.000 -0.036 0.000 1.157 157 A HN 0.669 nan 8.150 nan 0.000 0.536 158 I N 3.052 123.612 120.570 -0.016 0.000 2.354 158 I HA 0.584 4.754 4.170 -0.000 0.000 0.292 158 I C 0.902 177.017 176.117 -0.003 0.000 0.989 158 I CA -0.068 61.227 61.300 -0.009 0.000 1.188 158 I CB 1.831 39.826 38.000 -0.008 0.000 1.342 158 I HN 0.723 nan 8.210 nan 0.000 0.457 159 G N 4.502 113.300 108.800 -0.002 0.000 3.183 159 G HA2 0.446 4.406 3.960 -0.000 0.000 0.247 159 G HA3 0.446 4.406 3.960 -0.000 0.000 0.247 159 G C -0.371 174.531 174.900 0.003 0.000 1.211 159 G CA -0.354 44.746 45.100 0.001 0.000 0.835 159 G HN 0.581 nan 8.290 nan 0.000 0.604 160 N N -0.211 118.492 118.700 0.005 0.000 3.379 160 N HA 0.244 4.984 4.740 -0.000 0.000 0.197 160 N C -2.540 172.987 175.510 0.028 0.000 1.350 160 N CA -0.463 52.594 53.050 0.012 0.000 1.140 160 N CB -0.220 38.268 38.487 0.002 0.000 1.164 160 N HN 0.134 nan 8.380 nan 0.000 0.627 161 P HA -0.247 nan 4.420 nan 0.000 0.274 161 P C 0.088 177.472 177.300 0.139 0.000 1.164 161 P CA 2.135 65.291 63.100 0.093 0.000 0.767 161 P CB -0.474 31.303 31.700 0.128 0.000 0.733 162 Y N -0.409 119.996 120.300 0.175 0.000 2.600 162 Y HA -0.314 4.236 4.550 -0.000 0.000 0.299 162 Y C 1.753 177.710 175.900 0.095 0.000 1.218 162 Y CA 0.380 58.582 58.100 0.169 0.000 1.100 162 Y CB -2.141 36.447 38.460 0.214 0.000 3.255 162 Y HN 0.557 nan 8.280 nan 0.000 0.348 163 N N 0.190 118.938 118.700 0.081 0.000 2.213 163 N HA -0.235 4.504 4.740 -0.000 0.000 0.173 163 N C 0.441 175.981 175.510 0.050 0.000 0.793 163 N CA 2.514 55.599 53.050 0.057 0.000 0.896 163 N CB -0.045 38.469 38.487 0.045 0.000 1.007 163 N HN 1.304 nan 8.380 nan 0.000 0.988 164 L N -0.620 120.632 121.223 0.048 0.000 2.737 164 L HA 0.448 4.788 4.340 -0.000 0.000 0.261 164 L C 0.234 177.133 176.870 0.047 0.000 0.949 164 L CA 0.330 55.200 54.840 0.050 0.000 0.952 164 L CB 1.575 43.660 42.059 0.042 0.000 1.337 164 L HN 0.571 nan 8.230 nan 0.000 0.430 165 G N 2.892 111.725 108.800 0.054 0.000 2.513 165 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.227 165 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.227 165 G C -0.750 174.172 174.900 0.037 0.000 1.176 165 G CA -0.428 44.699 45.100 0.046 0.000 0.967 165 G HN 0.532 nan 8.290 nan 0.000 0.587 166 Q N 1.473 121.290 119.800 0.028 0.000 2.314 166 Q HA 0.454 4.794 4.340 -0.000 0.000 0.257 166 Q C 0.203 176.211 176.000 0.013 0.000 0.975 166 Q CA 0.497 56.312 55.803 0.020 0.000 0.933 166 Q CB 1.287 30.036 28.738 0.018 0.000 1.195 166 Q HN 0.767 nan 8.270 nan 0.000 0.426 167 T N 2.547 117.105 114.554 0.006 0.000 2.738 167 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 167 T C -0.138 174.558 174.700 -0.007 0.000 0.962 167 T CA -0.646 61.450 62.100 -0.005 0.000 0.972 167 T CB 0.114 68.967 68.868 -0.026 0.000 0.928 167 T HN 0.536 nan 8.240 nan 0.000 0.474 168 I N 6.038 126.607 120.570 -0.002 0.000 2.353 168 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 168 I C 0.185 176.297 176.117 -0.009 0.000 0.992 168 I CA -0.346 60.951 61.300 -0.005 0.000 1.268 168 I CB 1.425 39.426 38.000 0.003 0.000 1.387 168 I HN 0.925 nan 8.210 nan 0.000 0.478 169 T N 4.320 118.861 114.554 -0.022 0.000 2.912 169 T HA 0.425 4.775 4.350 -0.000 0.000 0.288 169 T C -0.604 174.069 174.700 -0.044 0.000 1.030 169 T CA -0.721 61.362 62.100 -0.029 0.000 1.020 169 T CB 2.194 71.038 68.868 -0.039 0.000 1.056 169 T HN 0.636 nan 8.240 nan 0.000 0.480 170 Q N 0.728 120.501 119.800 -0.045 0.000 2.365 170 Q HA 0.658 4.998 4.340 -0.000 0.000 0.269 170 Q C -0.623 175.327 176.000 -0.083 0.000 1.061 170 Q CA -0.621 55.132 55.803 -0.083 0.000 0.816 170 Q CB 1.824 30.525 28.738 -0.061 0.000 1.325 170 Q HN 1.131 nan 8.270 nan 0.000 0.446 171 G N 2.501 111.234 108.800 -0.112 0.000 2.933 171 G HA2 0.618 4.578 3.960 -0.000 0.000 0.203 171 G HA3 0.618 4.578 3.960 -0.000 0.000 0.203 171 G C -0.976 173.861 174.900 -0.106 0.000 1.170 171 G CA -0.232 44.812 45.100 -0.093 0.000 0.880 171 G HN 0.722 nan 8.290 nan 0.000 0.573 172 I N -2.194 118.326 120.570 -0.084 0.000 3.264 172 I HA 0.658 4.828 4.170 -0.000 0.000 0.315 172 I C -0.805 175.274 176.117 -0.064 0.000 1.154 172 I CA -1.477 59.779 61.300 -0.073 0.000 0.962 172 I CB 2.243 40.215 38.000 -0.047 0.000 1.265 172 I HN 0.351 nan 8.210 nan 0.000 0.463 173 I N 2.200 122.744 120.570 -0.043 0.000 2.436 173 I HA 0.109 4.279 4.170 -0.000 0.000 0.289 173 I C 0.683 176.786 176.117 -0.023 0.000 1.083 173 I CA 0.365 61.649 61.300 -0.027 0.000 1.372 173 I CB 1.247 39.246 38.000 -0.001 0.000 1.408 173 I HN 0.659 nan 8.210 nan 0.000 0.516 174 S N 4.701 120.378 115.700 -0.039 0.000 2.483 174 S HA 0.357 4.827 4.470 -0.000 0.000 0.221 174 S C 0.448 175.038 174.600 -0.016 0.000 1.030 174 S CA -0.013 58.164 58.200 -0.038 0.000 0.925 174 S CB 0.532 63.687 63.200 -0.076 0.000 0.795 174 S HN 0.777 nan 8.310 nan 0.000 0.511 175 A N 0.805 123.622 122.820 -0.004 0.000 2.513 175 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 175 A C -0.442 177.167 177.584 0.041 0.000 1.052 175 A CA -0.541 51.511 52.037 0.024 0.000 0.714 175 A CB 0.783 19.804 19.000 0.036 0.000 1.279 175 A HN 0.005 nan 8.150 nan 0.000 0.397 176 T N 1.562 116.145 114.554 0.048 0.000 2.918 176 T HA 0.513 4.863 4.350 -0.000 0.000 0.302 176 T C 1.058 175.795 174.700 0.062 0.000 1.045 176 T CA 0.993 63.124 62.100 0.051 0.000 1.114 176 T CB 1.036 69.933 68.868 0.048 0.000 0.965 176 T HN 1.120 nan 8.240 nan 0.000 0.540 177 G N 1.837 110.674 108.800 0.060 0.000 2.606 177 G HA2 0.581 4.541 3.960 -0.000 0.000 0.262 177 G HA3 0.581 4.541 3.960 -0.000 0.000 0.262 177 G C -0.480 174.428 174.900 0.014 0.000 1.394 177 G CA -0.558 44.580 45.100 0.063 0.000 1.044 177 G HN 0.571 nan 8.290 nan 0.000 0.553 178 R N -1.487 119.007 120.500 -0.010 0.000 2.787 178 R HA 0.466 4.805 4.340 -0.000 0.000 0.271 178 R C -0.591 175.663 176.300 -0.078 0.000 0.993 178 R CA -0.785 55.295 56.100 -0.034 0.000 0.993 178 R CB 1.871 32.158 30.300 -0.021 0.000 1.155 178 R HN 0.290 nan 8.270 nan 0.000 0.486 179 I N 1.076 121.596 120.570 -0.083 0.000 3.856 179 I HA 0.190 4.360 4.170 -0.000 0.000 0.333 179 I C 0.529 176.587 176.117 -0.098 0.000 1.525 179 I CA 0.192 61.425 61.300 -0.112 0.000 1.173 179 I CB 0.755 38.676 38.000 -0.132 0.000 1.175 179 I HN 0.606 nan 8.210 nan 0.000 0.424 180 G N -0.574 108.176 108.800 -0.084 0.000 2.511 180 G HA2 0.471 4.430 3.960 -0.000 0.000 0.316 180 G HA3 0.471 4.430 3.960 -0.000 0.000 0.316 180 G C 0.481 175.330 174.900 -0.086 0.000 1.210 180 G CA -0.444 44.613 45.100 -0.071 0.000 0.969 180 G HN 0.161 nan 8.290 nan 0.000 0.492 181 L N -0.229 120.951 121.223 -0.072 0.000 2.554 181 L HA 0.114 4.453 4.340 -0.000 0.000 0.225 181 L C 1.233 178.048 176.870 -0.092 0.000 1.104 181 L CA -0.162 54.629 54.840 -0.081 0.000 0.866 181 L CB -0.476 41.545 42.059 -0.064 0.000 1.047 181 L HN 0.735 nan 8.230 nan 0.000 0.468 182 N N 1.532 120.188 118.700 -0.074 0.000 1.960 182 N HA -0.131 4.609 4.740 -0.000 0.000 0.299 182 N C -1.894 173.523 175.510 -0.156 0.000 1.267 182 N CA -0.417 52.575 53.050 -0.097 0.000 0.802 182 N CB 0.104 38.562 38.487 -0.048 0.000 1.031 182 N HN -0.010 nan 8.380 nan 0.000 0.490 183 P HA 0.024 nan 4.420 nan 0.000 0.253 183 P C 0.088 177.289 177.300 -0.165 0.000 1.260 183 P CA 0.405 63.345 63.100 -0.267 0.000 0.800 183 P CB 0.202 31.615 31.700 -0.477 0.000 1.162 184 T N -4.168 110.325 114.554 -0.101 0.000 3.010 184 T HA 0.275 4.625 4.350 -0.000 0.000 0.257 184 T C 1.173 175.868 174.700 -0.009 0.000 1.020 184 T CA -0.168 61.908 62.100 -0.041 0.000 0.938 184 T CB -0.029 68.837 68.868 -0.004 0.000 1.049 184 T HN 0.067 nan 8.240 nan 0.000 0.522 185 G N 1.037 109.834 108.800 -0.005 0.000 2.491 185 G HA2 0.370 4.330 3.960 -0.000 0.000 0.242 185 G HA3 0.370 4.330 3.960 -0.000 0.000 0.242 185 G C 0.424 175.369 174.900 0.076 0.000 1.266 185 G CA -0.552 44.566 45.100 0.030 0.000 0.844 185 G HN 0.037 nan 8.290 nan 0.000 0.571 186 R N -0.262 120.295 120.500 0.095 0.000 2.543 186 R HA 0.170 4.510 4.340 -0.000 0.000 0.323 186 R C 0.839 177.260 176.300 0.201 0.000 1.002 186 R CA 0.129 56.308 56.100 0.131 0.000 1.106 186 R CB 0.481 30.827 30.300 0.078 0.000 1.280 186 R HN 0.750 nan 8.270 nan 0.000 0.549 187 Q N -1.543 118.377 119.800 0.200 0.000 2.023 187 Q HA 0.310 4.649 4.340 -0.000 0.000 0.211 187 Q C 0.262 176.362 176.000 0.167 0.000 0.787 187 Q CA -0.200 55.712 55.803 0.182 0.000 1.035 187 Q CB 0.825 29.628 28.738 0.107 0.000 1.221 187 Q HN -0.036 nan 8.270 nan 0.000 0.443 188 N N 0.131 118.949 118.700 0.197 0.000 2.336 188 N HA 0.129 4.869 4.740 -0.000 0.000 0.189 188 N C -0.930 174.508 175.510 -0.121 0.000 1.113 188 N CA 0.479 53.531 53.050 0.003 0.000 0.858 188 N CB 0.480 38.901 38.487 -0.111 0.000 0.970 188 N HN 0.095 nan 8.380 nan 0.000 0.471 189 F N 0.764 120.788 119.950 0.123 0.000 2.508 189 F HA 0.314 4.841 4.527 -0.000 0.000 0.325 189 F C 0.341 176.239 175.800 0.162 0.000 1.090 189 F CA -1.346 56.759 58.000 0.175 0.000 0.945 189 F CB 0.980 40.154 39.000 0.291 0.000 1.156 189 F HN -0.183 nan 8.300 nan 0.000 0.463 190 L N 2.760 124.143 121.223 0.266 0.000 2.439 190 L HA 0.323 4.663 4.340 -0.000 0.000 0.269 190 L C -0.659 176.299 176.870 0.147 0.000 1.179 190 L CA -0.225 54.714 54.840 0.165 0.000 0.828 190 L CB 0.401 42.522 42.059 0.105 0.000 1.106 190 L HN 0.688 nan 8.230 nan 0.000 0.467 191 Q N 3.067 122.876 119.800 0.015 0.000 2.342 191 Q HA 0.748 5.088 4.340 -0.000 0.000 0.267 191 Q C -0.949 174.950 176.000 -0.169 0.000 1.038 191 Q CA -0.698 54.993 55.803 -0.186 0.000 0.832 191 Q CB 2.094 30.738 28.738 -0.158 0.000 1.323 191 Q HN 0.877 nan 8.270 nan 0.000 0.448 192 T N -2.191 112.218 114.554 -0.241 0.000 2.843 192 T HA 0.246 4.596 4.350 -0.000 0.000 0.302 192 T C -0.356 174.231 174.700 -0.188 0.000 1.232 192 T CA -0.849 61.155 62.100 -0.160 0.000 1.009 192 T CB 1.167 69.958 68.868 -0.128 0.000 1.254 192 T HN 0.683 nan 8.240 nan 0.000 0.504 193 D N -0.466 119.853 120.400 -0.135 0.000 2.395 193 D HA 0.271 4.911 4.640 -0.000 0.000 0.213 193 D C 0.734 176.972 176.300 -0.103 0.000 1.110 193 D CA -0.433 53.493 54.000 -0.124 0.000 0.835 193 D CB -0.255 40.488 40.800 -0.095 0.000 0.965 193 D HN 0.781 nan 8.370 nan 0.000 0.505 194 A N 0.678 123.436 122.820 -0.102 0.000 2.492 194 A HA 0.358 4.678 4.320 -0.000 0.000 0.254 194 A C 0.581 178.114 177.584 -0.086 0.000 1.091 194 A CA -0.273 51.712 52.037 -0.086 0.000 0.768 194 A CB 0.096 19.046 19.000 -0.084 0.000 1.028 194 A HN 0.163 nan 8.150 nan 0.000 0.498 195 S N 2.118 117.774 115.700 -0.072 0.000 2.533 195 S HA 0.315 4.785 4.470 -0.000 0.000 0.282 195 S C 0.052 174.614 174.600 -0.064 0.000 1.304 195 S CA 0.029 58.185 58.200 -0.072 0.000 1.063 195 S CB 0.119 63.281 63.200 -0.063 0.000 0.881 195 S HN 0.471 nan 8.310 nan 0.000 0.493 196 I N 4.082 124.616 120.570 -0.061 0.000 2.418 196 I HA 0.479 4.649 4.170 -0.000 0.000 0.287 196 I C -0.052 176.048 176.117 -0.028 0.000 1.008 196 I CA -0.531 60.749 61.300 -0.033 0.000 1.104 196 I CB 1.371 39.361 38.000 -0.018 0.000 1.264 196 I HN 0.503 nan 8.210 nan 0.000 0.438 197 N N 3.435 122.115 118.700 -0.033 0.000 2.455 197 N HA 0.247 4.987 4.740 -0.000 0.000 0.278 197 N C 1.063 176.550 175.510 -0.038 0.000 1.291 197 N CA -0.543 52.452 53.050 -0.091 0.000 0.780 197 N CB 1.611 39.990 38.487 -0.180 0.000 1.520 197 N HN 0.605 nan 8.380 nan 0.000 0.486 198 H N -0.792 118.305 119.070 0.045 0.000 2.460 198 H HA -0.059 4.497 4.556 -0.000 0.000 0.297 198 H C 1.030 176.382 175.328 0.040 0.000 1.103 198 H CA 1.700 57.782 56.048 0.057 0.000 1.292 198 H CB 0.016 29.808 29.762 0.050 0.000 1.376 198 H HN 0.597 nan 8.280 nan 0.000 0.531 199 G N -0.030 108.732 108.800 -0.065 0.000 3.026 199 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.208 199 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.208 199 G C 1.117 176.027 174.900 0.017 0.000 1.169 199 G CA -0.032 45.101 45.100 0.054 0.000 0.788 199 G HN 0.343 nan 8.290 nan 0.000 0.533 200 N N 0.453 119.161 118.700 0.013 0.000 2.591 200 N HA -0.046 4.693 4.740 -0.000 0.000 0.200 200 N C 2.537 178.074 175.510 0.045 0.000 1.040 200 N CA 1.127 54.187 53.050 0.017 0.000 0.911 200 N CB -0.018 38.465 38.487 -0.006 0.000 1.259 200 N HN 0.222 nan 8.380 nan 0.000 0.438 201 S N -0.436 115.315 115.700 0.086 0.000 2.423 201 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 201 S C 1.886 176.521 174.600 0.059 0.000 1.014 201 S CA 0.965 59.229 58.200 0.107 0.000 0.965 201 S CB -0.717 62.608 63.200 0.209 0.000 0.785 201 S HN 0.349 nan 8.310 nan 0.000 0.495 202 G N 1.115 109.931 108.800 0.026 0.000 2.776 202 G HA2 0.440 4.400 3.960 -0.000 0.000 0.209 202 G HA3 0.440 4.400 3.960 -0.000 0.000 0.209 202 G C 0.523 175.429 174.900 0.010 0.000 1.145 202 G CA 0.263 45.361 45.100 -0.004 0.000 0.791 202 G HN 0.659 nan 8.290 nan 0.000 0.530 203 G N -0.703 108.109 108.800 0.020 0.000 2.890 203 G HA2 0.624 4.584 3.960 -0.000 0.000 0.189 203 G HA3 0.624 4.584 3.960 -0.000 0.000 0.189 203 G C -0.564 174.346 174.900 0.017 0.000 1.342 203 G CA -0.026 45.081 45.100 0.012 0.000 1.026 203 G HN 0.486 nan 8.290 nan 0.000 0.579 204 A N -0.962 121.862 122.820 0.007 0.000 2.324 204 A HA 0.664 4.983 4.320 -0.000 0.000 0.330 204 A C -1.149 176.431 177.584 -0.007 0.000 1.165 204 A CA -0.438 51.601 52.037 0.003 0.000 0.813 204 A CB 1.433 20.428 19.000 -0.008 0.000 1.197 204 A HN 0.655 nan 8.150 nan 0.000 0.484 205 L N 3.809 125.029 121.223 -0.005 0.000 2.262 205 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 205 L C -0.089 176.752 176.870 -0.048 0.000 1.035 205 L CA -0.151 54.675 54.840 -0.022 0.000 0.820 205 L CB 1.202 43.261 42.059 -0.000 0.000 1.204 205 L HN 0.698 nan 8.230 nan 0.000 0.424 206 V N 2.469 122.342 119.914 -0.068 0.000 3.019 206 V HA 0.757 4.876 4.120 -0.000 0.000 0.317 206 V C -0.135 175.896 176.094 -0.105 0.000 1.094 206 V CA -0.843 61.401 62.300 -0.093 0.000 1.000 206 V CB 1.741 33.515 31.823 -0.081 0.000 1.060 206 V HN 0.860 nan 8.190 nan 0.000 0.443 207 N N 1.104 119.735 118.700 -0.114 0.000 2.431 207 N HA 0.235 4.975 4.740 -0.000 0.000 0.289 207 N C 1.009 176.465 175.510 -0.089 0.000 1.277 207 N CA 0.037 53.022 53.050 -0.108 0.000 0.972 207 N CB 0.400 38.828 38.487 -0.098 0.000 1.143 207 N HN 0.961 nan 8.380 nan 0.000 0.578 208 S N -1.549 114.113 115.700 -0.063 0.000 2.607 208 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 208 S C 1.189 175.815 174.600 0.043 0.000 0.969 208 S CA -0.047 58.166 58.200 0.023 0.000 0.927 208 S CB -0.793 62.486 63.200 0.131 0.000 0.772 208 S HN 0.511 nan 8.310 nan 0.000 0.533 209 L N 0.597 121.819 121.223 -0.002 0.000 2.607 209 L HA 0.433 4.773 4.340 -0.000 0.000 0.228 209 L C 1.810 178.667 176.870 -0.022 0.000 1.123 209 L CA 0.244 55.080 54.840 -0.005 0.000 0.890 209 L CB -0.417 41.631 42.059 -0.019 0.000 1.103 209 L HN 0.494 nan 8.230 nan 0.000 0.468 210 G N 0.276 109.056 108.800 -0.033 0.000 2.184 210 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 210 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 210 G C 0.124 174.974 174.900 -0.083 0.000 0.975 210 G CA -0.033 45.040 45.100 -0.046 0.000 0.642 210 G HN 0.497 nan 8.290 nan 0.000 0.536 211 E N -0.125 120.006 120.200 -0.114 0.000 2.384 211 E HA 0.409 4.759 4.350 -0.000 0.000 0.266 211 E C 0.444 176.895 176.600 -0.249 0.000 1.012 211 E CA -0.662 55.625 56.400 -0.189 0.000 0.901 211 E CB 1.281 30.850 29.700 -0.219 0.000 0.967 211 E HN 0.308 nan 8.360 nan 0.000 0.435 212 L N 3.660 124.699 121.223 -0.306 0.000 2.410 212 L HA -0.013 4.327 4.340 -0.000 0.000 0.273 212 L C 0.438 177.023 176.870 -0.474 0.000 1.144 212 L CA 0.552 55.221 54.840 -0.285 0.000 0.863 212 L CB 0.436 42.379 42.059 -0.193 0.000 1.140 212 L HN 0.694 nan 8.230 nan 0.000 0.463 213 M N 3.591 123.071 119.600 -0.200 0.000 2.491 213 M HA 0.440 4.920 4.480 -0.000 0.000 0.259 213 M C 0.662 177.069 176.300 0.179 0.000 1.163 213 M CA 0.489 55.762 55.300 -0.045 0.000 1.109 213 M CB 0.031 32.610 32.600 -0.036 0.000 1.353 213 M HN 0.727 nan 8.290 nan 0.000 0.500 214 G N 0.168 109.034 108.800 0.109 0.000 2.466 214 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 214 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 214 G C -1.671 173.282 174.900 0.089 0.000 1.460 214 G CA -0.623 44.554 45.100 0.129 0.000 0.791 214 G HN -0.039 nan 8.290 nan 0.000 0.505 215 I N 2.062 122.688 120.570 0.093 0.000 2.330 215 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 215 I C -0.366 175.812 176.117 0.102 0.000 1.001 215 I CA -1.264 60.084 61.300 0.080 0.000 1.193 215 I CB 0.994 39.037 38.000 0.071 0.000 1.345 215 I HN 0.315 nan 8.210 nan 0.000 0.461 216 N N 4.932 123.682 118.700 0.083 0.000 2.454 216 N HA 0.078 4.817 4.740 -0.000 0.000 0.260 216 N C 0.247 175.845 175.510 0.147 0.000 1.218 216 N CA 0.263 53.373 53.050 0.100 0.000 0.904 216 N CB 0.649 39.174 38.487 0.064 0.000 1.065 216 N HN 0.589 nan 8.380 nan 0.000 0.462 217 T N -2.838 111.840 114.554 0.206 0.000 2.881 217 T HA 0.568 4.917 4.350 -0.000 0.000 0.291 217 T C 0.205 175.062 174.700 0.263 0.000 0.990 217 T CA -1.066 61.193 62.100 0.266 0.000 0.976 217 T CB 0.410 69.489 68.868 0.350 0.000 0.970 217 T HN 0.364 nan 8.240 nan 0.000 0.438 218 L N 2.347 123.725 121.223 0.257 0.000 2.455 218 L HA 0.703 5.043 4.340 -0.000 0.000 0.272 218 L C 0.881 177.880 176.870 0.216 0.000 1.174 218 L CA -0.496 54.460 54.840 0.193 0.000 0.869 218 L CB -0.180 41.984 42.059 0.175 0.000 1.130 218 L HN 0.982 nan 8.230 nan 0.000 0.474 219 S N 3.528 119.334 115.700 0.176 0.000 2.560 219 S HA 0.610 5.080 4.470 -0.000 0.000 0.227 219 S C -0.319 174.399 174.600 0.197 0.000 1.280 219 S CA -0.074 58.223 58.200 0.162 0.000 1.260 219 S CB -0.660 62.640 63.200 0.167 0.000 1.002 219 S HN 1.013 nan 8.310 nan 0.000 0.509 220 F N -0.505 119.398 119.950 -0.078 0.000 2.060 220 F HA -0.103 4.424 4.527 -0.000 0.000 0.264 220 F C -0.360 175.388 175.800 -0.088 0.000 0.654 220 F CA -0.284 57.630 58.000 -0.143 0.000 2.061 220 F CB -1.983 36.862 39.000 -0.259 0.000 2.562 220 F HN 0.255 nan 8.300 nan 0.000 0.287 221 D N 0.633 121.089 120.400 0.093 0.000 2.879 221 D HA 0.387 5.027 4.640 -0.000 0.000 0.236 221 D C -0.546 175.741 176.300 -0.021 0.000 1.171 221 D CA -0.519 53.491 54.000 0.018 0.000 0.868 221 D CB 2.087 42.900 40.800 0.021 0.000 1.598 221 D HN 0.075 nan 8.370 nan 0.000 0.497 222 K N 1.189 121.562 120.400 -0.046 0.000 2.240 222 K HA 0.605 4.925 4.320 -0.000 0.000 0.271 222 K C -1.276 175.284 176.600 -0.067 0.000 1.018 222 K CA -0.256 55.988 56.287 -0.071 0.000 0.874 222 K CB 0.517 32.975 32.500 -0.070 0.000 1.098 222 K HN 0.360 nan 8.250 nan 0.000 0.458 223 S N 1.571 117.210 115.700 -0.101 0.000 2.905 223 S HA -0.046 4.424 4.470 -0.000 0.000 0.292 223 S C -0.867 173.682 174.600 -0.084 0.000 0.459 223 S CA -0.124 58.032 58.200 -0.073 0.000 0.606 223 S CB -0.910 62.270 63.200 -0.033 0.000 0.856 223 S HN 1.050 nan 8.310 nan 0.000 0.665 224 N N 1.332 119.974 118.700 -0.098 0.000 2.773 224 N HA 0.243 4.983 4.740 -0.000 0.000 0.313 224 N C 0.517 176.011 175.510 -0.027 0.000 1.167 224 N CA 2.281 55.306 53.050 -0.042 0.000 0.732 224 N CB -1.776 36.781 38.487 0.118 0.000 1.024 224 N HN 2.387 nan 8.380 nan 0.000 0.570 225 D N -1.622 118.758 120.400 -0.034 0.000 2.809 225 D HA 0.491 5.131 4.640 -0.000 0.000 0.234 225 D C 1.235 177.632 176.300 0.162 0.000 1.111 225 D CA 1.626 55.694 54.000 0.115 0.000 0.726 225 D CB -1.489 39.455 40.800 0.239 0.000 1.089 225 D HN 2.691 nan 8.370 nan 0.000 0.436 226 G N -1.975 106.875 108.800 0.082 0.000 2.524 226 G HA2 0.880 4.840 3.960 -0.000 0.000 0.306 226 G HA3 0.880 4.840 3.960 -0.000 0.000 0.306 226 G C -0.681 174.245 174.900 0.043 0.000 1.420 226 G CA 1.254 46.406 45.100 0.088 0.000 1.086 226 G HN 1.449 nan 8.290 nan 0.000 0.591 227 E N 0.205 120.427 120.200 0.036 0.000 2.404 227 E HA 0.836 5.186 4.350 -0.000 0.000 0.264 227 E C 0.590 177.205 176.600 0.025 0.000 0.946 227 E CA 0.148 56.566 56.400 0.031 0.000 0.806 227 E CB 1.332 31.059 29.700 0.044 0.000 1.334 227 E HN 0.438 nan 8.360 nan 0.000 0.429 228 T N 0.555 115.127 114.554 0.031 0.000 2.901 228 T HA 0.088 4.437 4.350 -0.000 0.000 0.252 228 T C -0.502 174.210 174.700 0.021 0.000 1.035 228 T CA 1.329 63.445 62.100 0.025 0.000 1.142 228 T CB -0.739 68.147 68.868 0.030 0.000 0.869 228 T HN 0.597 nan 8.240 nan 0.000 0.442 229 P HA 0.305 nan 4.420 nan 0.000 0.209 229 P C -0.037 177.258 177.300 -0.008 0.000 1.053 229 P CA 1.659 64.769 63.100 0.016 0.000 0.855 229 P CB -0.420 31.295 31.700 0.025 0.000 0.566 230 E N -2.542 117.640 120.200 -0.031 0.000 7.504 230 E HA 0.401 4.751 4.350 -0.000 0.000 0.283 230 E C 0.471 177.039 176.600 -0.054 0.000 0.793 230 E CA 0.437 56.813 56.400 -0.040 0.000 1.540 230 E CB -1.834 27.852 29.700 -0.025 0.000 0.908 230 E HN 1.095 nan 8.360 nan 0.000 0.262 231 G N 0.954 109.714 108.800 -0.067 0.000 4.686 231 G HA2 0.035 3.995 3.960 -0.000 0.000 0.235 231 G HA3 0.035 3.995 3.960 -0.000 0.000 0.235 231 G C 0.194 175.013 174.900 -0.134 0.000 1.589 231 G CA 0.278 45.328 45.100 -0.083 0.000 1.172 231 G HN 1.801 nan 8.290 nan 0.000 0.660 232 I N 2.642 123.102 120.570 -0.182 0.000 2.465 232 I HA 0.690 4.860 4.170 -0.000 0.000 0.291 232 I C 0.795 176.612 176.117 -0.499 0.000 1.014 232 I CA 0.237 61.344 61.300 -0.323 0.000 1.093 232 I CB 0.984 38.785 38.000 -0.332 0.000 1.267 232 I HN 0.726 nan 8.210 nan 0.000 0.431 233 G N 4.797 113.233 108.800 -0.606 0.000 3.042 233 G HA2 0.810 4.770 3.960 -0.000 0.000 0.278 233 G HA3 0.810 4.770 3.960 -0.000 0.000 0.278 233 G C -1.775 172.572 174.900 -0.922 0.000 1.371 233 G CA -0.396 44.323 45.100 -0.635 0.000 1.009 233 G HN 0.273 nan 8.290 nan 0.000 0.523 234 F N -0.628 119.225 119.950 -0.162 0.000 2.588 234 F HA 0.754 5.281 4.527 -0.000 0.000 0.310 234 F C 0.366 176.200 175.800 0.056 0.000 1.082 234 F CA -0.614 57.323 58.000 -0.105 0.000 0.929 234 F CB 2.804 41.575 39.000 -0.381 0.000 1.254 234 F HN 0.716 nan 8.300 nan 0.000 0.455 235 A N 2.274 125.293 122.820 0.330 0.000 2.539 235 A HA 0.794 5.114 4.320 -0.000 0.000 0.296 235 A C -1.391 176.369 177.584 0.294 0.000 1.073 235 A CA -0.730 51.469 52.037 0.270 0.000 0.700 235 A CB 1.238 20.324 19.000 0.144 0.000 1.296 235 A HN 0.553 nan 8.150 nan 0.000 0.405 236 I N 2.072 122.756 120.570 0.191 0.000 2.436 236 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 236 I C -2.235 173.906 176.117 0.040 0.000 1.083 236 I CA -2.113 59.205 61.300 0.030 0.000 1.372 236 I CB 0.033 38.029 38.000 -0.007 0.000 1.408 236 I HN 0.259 nan 8.210 nan 0.000 0.516 237 P HA -0.064 nan 4.420 nan 0.000 0.264 237 P C 0.903 178.206 177.300 0.004 0.000 1.183 237 P CA 0.082 63.191 63.100 0.015 0.000 0.763 237 P CB 0.151 31.817 31.700 -0.057 0.000 0.807 238 F N 2.144 122.075 119.950 -0.031 0.000 2.269 238 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 238 F C 1.512 177.290 175.800 -0.037 0.000 1.082 238 F CA 1.190 59.171 58.000 -0.031 0.000 1.360 238 F CB -0.859 38.125 39.000 -0.027 0.000 1.041 238 F HN 0.181 nan 8.300 nan 0.000 0.512 239 Q N 0.510 119.895 119.800 -0.692 0.000 2.269 239 Q HA 0.003 4.343 4.340 -0.000 0.000 0.201 239 Q C 2.247 178.078 176.000 -0.282 0.000 0.946 239 Q CA 0.732 56.180 55.803 -0.592 0.000 0.877 239 Q CB -0.290 28.049 28.738 -0.665 0.000 0.963 239 Q HN 0.519 nan 8.270 nan 0.000 0.472 240 L N 0.696 121.786 121.223 -0.221 0.000 2.156 240 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 240 L C 2.032 178.837 176.870 -0.107 0.000 1.095 240 L CA 1.677 56.426 54.840 -0.152 0.000 0.770 240 L CB -0.676 41.286 42.059 -0.161 0.000 0.914 240 L HN 0.060 nan 8.230 nan 0.000 0.439 241 A N -2.015 120.763 122.820 -0.070 0.000 1.929 241 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 241 A C 2.325 179.893 177.584 -0.027 0.000 1.176 241 A CA 1.859 53.878 52.037 -0.029 0.000 0.628 241 A CB -1.003 18.013 19.000 0.026 0.000 0.816 241 A HN 0.428 nan 8.150 nan 0.000 0.444 242 T N -0.503 114.036 114.554 -0.026 0.000 2.674 242 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 242 T C 2.046 176.714 174.700 -0.055 0.000 1.039 242 T CA 1.873 63.958 62.100 -0.025 0.000 1.150 242 T CB -0.201 68.668 68.868 0.002 0.000 0.864 242 T HN 0.625 nan 8.240 nan 0.000 0.427 243 K N 0.665 121.020 120.400 -0.075 0.000 2.063 243 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 243 K C 2.280 178.839 176.600 -0.069 0.000 1.048 243 K CA 1.798 58.040 56.287 -0.075 0.000 0.928 243 K CB -0.369 32.079 32.500 -0.087 0.000 0.713 243 K HN 0.515 nan 8.250 nan 0.000 0.442 244 I N -0.529 120.000 120.570 -0.068 0.000 2.439 244 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 244 I C 2.212 178.292 176.117 -0.062 0.000 1.139 244 I CA 1.162 62.425 61.300 -0.063 0.000 1.438 244 I CB -0.166 37.798 38.000 -0.060 0.000 1.085 244 I HN 0.272 nan 8.210 nan 0.000 0.427 245 M N 0.740 120.302 119.600 -0.064 0.000 2.156 245 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 245 M C 1.351 177.578 176.300 -0.123 0.000 1.067 245 M CA 1.916 57.168 55.300 -0.080 0.000 1.131 245 M CB -0.402 32.158 32.600 -0.067 0.000 1.368 245 M HN 0.170 nan 8.290 nan 0.000 0.416 246 D N 0.863 121.197 120.400 -0.111 0.000 2.263 246 D HA -0.114 4.525 4.640 -0.000 0.000 0.208 246 D C 1.742 177.982 176.300 -0.099 0.000 0.971 246 D CA 1.140 55.068 54.000 -0.120 0.000 0.867 246 D CB -0.102 40.644 40.800 -0.090 0.000 0.929 246 D HN 0.368 nan 8.370 nan 0.000 0.492 247 K N -0.041 120.312 120.400 -0.079 0.000 2.098 247 K HA 0.132 4.452 4.320 -0.000 0.000 0.203 247 K C 2.167 178.730 176.600 -0.061 0.000 1.051 247 K CA 0.173 56.423 56.287 -0.062 0.000 0.957 247 K CB -0.089 32.380 32.500 -0.050 0.000 0.738 247 K HN 0.046 nan 8.250 nan 0.000 0.447 248 L N 0.405 121.588 121.223 -0.066 0.000 2.017 248 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 248 L C 2.159 178.989 176.870 -0.066 0.000 1.073 248 L CA 1.306 56.114 54.840 -0.053 0.000 0.745 248 L CB -0.422 41.611 42.059 -0.043 0.000 0.894 248 L HN 0.163 nan 8.230 nan 0.000 0.432 249 I N -0.629 119.867 120.570 -0.125 0.000 2.264 249 I HA -0.320 3.849 4.170 -0.000 0.000 0.248 249 I C 2.881 178.946 176.117 -0.086 0.000 1.111 249 I CA 1.224 62.429 61.300 -0.158 0.000 1.382 249 I CB -0.324 37.456 38.000 -0.366 0.000 1.060 249 I HN 0.274 nan 8.210 nan 0.000 0.418 250 R N 0.796 121.249 120.500 -0.079 0.000 2.057 250 R HA -0.154 4.186 4.340 -0.000 0.000 0.229 250 R C 1.377 177.661 176.300 -0.027 0.000 1.136 250 R CA 1.914 57.986 56.100 -0.047 0.000 0.952 250 R CB 0.015 30.286 30.300 -0.048 0.000 0.848 250 R HN 0.303 nan 8.270 nan 0.000 0.430 251 D N -1.937 118.447 120.400 -0.027 0.000 2.392 251 D HA 0.134 4.774 4.640 -0.000 0.000 0.206 251 D C 1.028 177.322 176.300 -0.010 0.000 1.046 251 D CA 0.947 54.938 54.000 -0.015 0.000 0.865 251 D CB 0.907 41.698 40.800 -0.015 0.000 0.969 251 D HN 0.529 nan 8.370 nan 0.000 0.509 252 G N 2.004 110.798 108.800 -0.011 0.000 2.184 252 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 252 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 252 G C 0.486 175.383 174.900 -0.005 0.000 0.975 252 G CA 0.792 45.890 45.100 -0.002 0.000 0.642 252 G HN 0.580 nan 8.290 nan 0.000 0.536 253 R N -2.473 118.020 120.500 -0.011 0.000 2.789 253 R HA 0.546 4.886 4.340 -0.000 0.000 0.279 253 R C -1.829 174.460 176.300 -0.019 0.000 1.010 253 R CA -0.557 55.535 56.100 -0.013 0.000 0.855 253 R CB 0.589 30.884 30.300 -0.008 0.000 1.312 253 R HN 0.422 nan 8.270 nan 0.000 0.479 254 V N 2.357 122.258 119.914 -0.021 0.000 2.311 254 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 254 V C 0.265 176.348 176.094 -0.018 0.000 1.022 254 V CA -0.590 61.694 62.300 -0.026 0.000 0.830 254 V CB 0.966 32.766 31.823 -0.038 0.000 1.012 254 V HN 0.461 nan 8.190 nan 0.000 0.452 255 I N 5.655 126.218 120.570 -0.011 0.000 2.371 255 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 255 I C 0.492 176.616 176.117 0.012 0.000 1.028 255 I CA -0.105 61.198 61.300 0.004 0.000 1.345 255 I CB 0.757 38.761 38.000 0.006 0.000 1.407 255 I HN 0.474 nan 8.210 nan 0.000 0.501 256 R N 3.812 124.332 120.500 0.035 0.000 2.599 256 R HA 0.483 4.823 4.340 -0.000 0.000 0.295 256 R C -0.010 176.358 176.300 0.113 0.000 0.963 256 R CA -0.686 55.445 56.100 0.052 0.000 0.883 256 R CB 2.061 32.373 30.300 0.021 0.000 1.171 256 R HN 0.780 nan 8.270 nan 0.000 0.450 257 G N 1.389 110.258 108.800 0.114 0.000 2.527 257 G HA2 0.130 4.090 3.960 -0.000 0.000 0.248 257 G HA3 0.130 4.090 3.960 -0.000 0.000 0.248 257 G C -1.404 173.665 174.900 0.281 0.000 1.231 257 G CA 0.226 45.417 45.100 0.152 0.000 0.838 257 G HN 0.427 nan 8.290 nan 0.000 0.570 258 Y N 1.080 121.423 120.300 0.072 0.000 2.512 258 Y HA 0.566 5.116 4.550 -0.000 0.000 0.348 258 Y C 0.120 176.000 175.900 -0.033 0.000 0.990 258 Y CA -1.677 56.423 58.100 0.000 0.000 1.033 258 Y CB 1.972 40.337 38.460 -0.159 0.000 1.259 258 Y HN 0.347 nan 8.280 nan 0.000 0.461 259 I N 1.418 121.821 120.570 -0.278 0.000 4.706 259 I HA 0.240 4.410 4.170 -0.000 0.000 0.321 259 I C 0.333 176.062 176.117 -0.646 0.000 1.249 259 I CA 0.801 61.876 61.300 -0.375 0.000 1.321 259 I CB 1.123 39.040 38.000 -0.138 0.000 1.342 259 I HN 0.924 nan 8.210 nan 0.000 0.463 260 G N 3.685 111.998 108.800 -0.811 0.000 2.643 260 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.280 260 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.280 260 G C -0.591 174.141 174.900 -0.281 0.000 1.120 260 G CA 0.036 44.698 45.100 -0.729 0.000 1.165 260 G HN 0.324 nan 8.290 nan 0.000 0.540 261 I N -0.101 120.387 120.570 -0.136 0.000 2.743 261 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 261 I C 0.400 176.517 176.117 -0.000 0.000 1.343 261 I CA -0.555 60.708 61.300 -0.062 0.000 1.038 261 I CB 2.398 40.361 38.000 -0.061 0.000 1.311 261 I HN 0.510 nan 8.210 nan 0.000 0.426 262 G N 2.963 111.770 108.800 0.011 0.000 2.452 262 G HA2 0.850 4.810 3.960 -0.000 0.000 0.324 262 G HA3 0.850 4.810 3.960 -0.000 0.000 0.324 262 G C -0.816 174.094 174.900 0.017 0.000 1.214 262 G CA -0.688 44.430 45.100 0.029 0.000 0.947 262 G HN 0.929 nan 8.290 nan 0.000 0.478 263 G N -0.172 108.640 108.800 0.021 0.000 2.523 263 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 263 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 263 G C -1.651 173.258 174.900 0.015 0.000 1.450 263 G CA -0.889 44.219 45.100 0.013 0.000 0.790 263 G HN 0.714 nan 8.290 nan 0.000 0.496 264 R N -0.523 119.984 120.500 0.011 0.000 2.854 264 R HA 0.569 4.908 4.340 -0.000 0.000 0.271 264 R C -0.642 175.663 176.300 0.009 0.000 0.994 264 R CA -0.709 55.398 56.100 0.012 0.000 0.945 264 R CB 1.658 31.964 30.300 0.011 0.000 1.194 264 R HN 0.582 nan 8.270 nan 0.000 0.476 265 E N 3.481 123.686 120.200 0.009 0.000 2.223 265 E HA 0.145 4.495 4.350 -0.000 0.000 0.282 265 E C 0.503 177.107 176.600 0.006 0.000 1.046 265 E CA -0.228 56.176 56.400 0.008 0.000 0.857 265 E CB 0.841 30.547 29.700 0.009 0.000 1.055 265 E HN 0.420 nan 8.360 nan 0.000 0.409 266 I N 1.743 122.316 120.570 0.005 0.000 2.591 266 I HA -0.186 3.983 4.170 -0.000 0.000 0.120 266 I C 1.154 177.273 176.117 0.004 0.000 0.970 266 I CA 0.254 61.557 61.300 0.004 0.000 1.298 266 I CB -0.703 37.298 38.000 0.002 0.000 1.103 266 I HN 0.471 nan 8.210 nan 0.000 0.441 267 A N 1.695 124.517 122.820 0.003 0.000 2.622 267 A HA 0.039 4.358 4.320 -0.000 0.000 0.235 267 A C -2.119 175.468 177.584 0.004 0.000 1.013 267 A CA -0.519 51.520 52.037 0.004 0.000 0.765 267 A CB -1.446 17.556 19.000 0.003 0.000 0.921 267 A HN 0.361 nan 8.150 nan 0.000 0.506 268 P HA 0.155 nan 4.420 nan 0.000 0.262 268 P C 0.336 177.640 177.300 0.005 0.000 1.182 268 P CA 0.217 63.320 63.100 0.005 0.000 0.761 268 P CB 0.222 31.925 31.700 0.005 0.000 0.795 269 L N 1.562 122.789 121.223 0.006 0.000 2.895 269 L HA 0.519 4.859 4.340 -0.000 0.000 0.168 269 L C 1.673 178.546 176.870 0.007 0.000 1.252 269 L CA -0.508 54.336 54.840 0.007 0.000 1.305 269 L CB -1.689 40.375 42.059 0.008 0.000 2.208 269 L HN 0.534 nan 8.230 nan 0.000 0.503 270 H N -1.143 117.932 119.070 0.007 0.000 1.455 270 H HA 0.067 4.622 4.556 -0.000 0.000 0.095 270 H C 1.229 176.561 175.328 0.006 0.000 2.722 270 H CA 1.017 57.069 56.048 0.007 0.000 1.896 270 H CB -1.970 27.796 29.762 0.008 0.000 2.252 270 H HN 2.477 nan 8.280 nan 0.000 0.959 271 A N 0.521 123.344 122.820 0.006 0.000 2.251 271 A HA -0.124 4.196 4.320 -0.000 0.000 0.283 271 A C 2.011 179.598 177.584 0.004 0.000 1.415 271 A CA 2.081 54.121 52.037 0.005 0.000 0.742 271 A CB -2.131 16.872 19.000 0.004 0.000 1.151 271 A HN 2.452 nan 8.150 nan 0.000 0.354 272 Q N -0.626 119.177 119.800 0.005 0.000 2.413 272 Q HA -0.236 4.104 4.340 -0.000 0.000 0.218 272 Q C 0.723 176.725 176.000 0.003 0.000 1.022 272 Q CA 2.396 58.201 55.803 0.004 0.000 1.001 272 Q CB -0.653 28.088 28.738 0.004 0.000 0.949 272 Q HN 2.298 nan 8.270 nan 0.000 0.436 273 G N -2.006 106.796 108.800 0.003 0.000 2.753 273 G HA2 0.524 4.484 3.960 -0.000 0.000 0.295 273 G HA3 0.524 4.484 3.960 -0.000 0.000 0.295 273 G C -0.114 174.787 174.900 0.003 0.000 1.437 273 G CA -0.031 45.071 45.100 0.003 0.000 1.094 273 G HN 0.505 nan 8.290 nan 0.000 0.540 274 G N -0.392 108.409 108.800 0.003 0.000 4.718 274 G HA2 0.557 4.517 3.960 -0.000 0.000 0.221 274 G HA3 0.557 4.517 3.960 -0.000 0.000 0.221 274 G C 0.292 175.194 174.900 0.003 0.000 0.720 274 G CA 0.714 45.815 45.100 0.003 0.000 1.094 274 G HN 1.596 nan 8.290 nan 0.000 0.760 275 G N -0.487 108.315 108.800 0.002 0.000 2.815 275 G HA2 0.537 4.497 3.960 -0.000 0.000 0.305 275 G HA3 0.537 4.497 3.960 -0.000 0.000 0.305 275 G C 0.536 175.438 174.900 0.002 0.000 1.277 275 G CA -0.249 44.853 45.100 0.002 0.000 0.795 275 G HN 0.157 nan 8.290 nan 0.000 0.528 276 I N 0.160 120.731 120.570 0.002 0.000 2.406 276 I HA 0.051 4.221 4.170 -0.000 0.000 0.249 276 I C 0.906 177.024 176.117 0.002 0.000 1.122 276 I CA 0.768 62.069 61.300 0.002 0.000 1.431 276 I CB 0.121 38.122 38.000 0.002 0.000 1.087 276 I HN 0.188 nan 8.210 nan 0.000 0.424 277 D N 2.099 122.500 120.400 0.001 0.000 2.856 277 D HA 0.099 4.739 4.640 -0.000 0.000 0.242 277 D C 0.064 176.365 176.300 0.001 0.000 1.226 277 D CA 0.554 54.555 54.000 0.001 0.000 0.855 277 D CB 0.096 40.896 40.800 0.001 0.000 1.065 277 D HN 0.168 nan 8.370 nan 0.000 0.462 278 Q N 0.228 120.029 119.800 0.001 0.000 2.352 278 Q HA 0.267 4.607 4.340 -0.000 0.000 0.270 278 Q C -0.925 175.076 176.000 0.001 0.000 1.006 278 Q CA -0.660 55.144 55.803 0.001 0.000 0.880 278 Q CB 2.071 30.810 28.738 0.001 0.000 1.392 278 Q HN 0.155 nan 8.270 nan 0.000 0.401 279 L N 0.477 121.700 121.223 0.001 0.000 2.361 279 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 279 L C 0.899 177.770 176.870 0.001 0.000 1.113 279 L CA -0.666 54.175 54.840 0.001 0.000 0.849 279 L CB 0.251 42.310 42.059 -0.000 0.000 1.155 279 L HN 0.580 nan 8.230 nan 0.000 0.452 280 Q N 3.198 122.999 119.800 0.001 0.000 2.552 280 Q HA 0.636 4.976 4.340 -0.000 0.000 0.191 280 Q C 0.331 176.332 176.000 0.002 0.000 1.171 280 Q CA 0.818 56.622 55.803 0.002 0.000 1.183 280 Q CB 0.368 29.107 28.738 0.003 0.000 2.088 280 Q HN 1.024 nan 8.270 nan 0.000 0.621 281 G N -1.256 107.546 108.800 0.002 0.000 2.352 281 G HA2 0.222 4.182 3.960 -0.000 0.000 0.302 281 G HA3 0.222 4.182 3.960 -0.000 0.000 0.302 281 G C -1.683 173.218 174.900 0.002 0.000 1.370 281 G CA -0.630 44.471 45.100 0.001 0.000 0.918 281 G HN 0.530 nan 8.290 nan 0.000 0.610 282 I N 1.235 121.805 120.570 0.001 0.000 2.354 282 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 282 I C 0.372 176.489 176.117 0.000 0.000 1.007 282 I CA -1.023 60.279 61.300 0.002 0.000 1.167 282 I CB 1.658 39.660 38.000 0.003 0.000 1.320 282 I HN 0.337 nan 8.210 nan 0.000 0.458 283 V N 6.840 126.755 119.914 0.001 0.000 2.555 283 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 283 V C 0.422 176.516 176.094 -0.001 0.000 1.044 283 V CA -0.673 61.627 62.300 -0.000 0.000 1.026 283 V CB 1.152 32.975 31.823 0.001 0.000 0.981 283 V HN 0.358 nan 8.190 nan 0.000 0.480 284 V N 5.649 125.560 119.914 -0.004 0.000 2.432 284 V HA 0.200 4.320 4.120 -0.000 0.000 0.271 284 V C 0.953 177.045 176.094 -0.004 0.000 1.046 284 V CA -0.271 62.026 62.300 -0.006 0.000 0.945 284 V CB 0.924 32.739 31.823 -0.013 0.000 0.992 284 V HN 0.941 nan 8.190 nan 0.000 0.471 285 N N 2.985 121.684 118.700 -0.001 0.000 2.258 285 N HA 0.034 4.774 4.740 -0.000 0.000 0.183 285 N C 0.608 176.116 175.510 -0.002 0.000 1.029 285 N CA 0.553 53.604 53.050 0.001 0.000 0.857 285 N CB 0.372 38.862 38.487 0.006 0.000 1.008 285 N HN 0.633 nan 8.380 nan 0.000 0.433 286 E N 0.911 121.109 120.200 -0.003 0.000 2.246 286 E HA 0.320 4.670 4.350 -0.000 0.000 0.266 286 E C -1.556 175.034 176.600 -0.017 0.000 0.880 286 E CA -0.335 56.063 56.400 -0.003 0.000 0.762 286 E CB 2.356 32.061 29.700 0.008 0.000 1.180 286 E HN -0.246 nan 8.360 nan 0.000 0.416 287 V N 3.554 123.453 119.914 -0.025 0.000 2.289 287 V HA 0.131 4.251 4.120 -0.000 0.000 0.272 287 V C 0.499 176.563 176.094 -0.048 0.000 1.026 287 V CA -0.589 61.683 62.300 -0.047 0.000 0.807 287 V CB 1.154 32.951 31.823 -0.043 0.000 1.044 287 V HN 0.680 nan 8.190 nan 0.000 0.443 288 S N 6.935 122.601 115.700 -0.057 0.000 2.643 288 S HA 0.020 4.490 4.470 -0.000 0.000 0.310 288 S C -1.834 172.741 174.600 -0.043 0.000 1.253 288 S CA -0.177 58.002 58.200 -0.037 0.000 1.047 288 S CB 0.451 63.630 63.200 -0.036 0.000 0.767 288 S HN 0.655 nan 8.310 nan 0.000 0.498 289 P HA 0.234 nan 4.420 nan 0.000 0.278 289 P C -0.520 176.768 177.300 -0.019 0.000 1.238 289 P CA -0.140 62.948 63.100 -0.019 0.000 0.794 289 P CB 0.213 31.908 31.700 -0.008 0.000 0.955 290 D N 0.419 120.805 120.400 -0.024 0.000 2.779 290 D HA -0.148 4.492 4.640 -0.000 0.000 0.223 290 D C 0.679 176.962 176.300 -0.028 0.000 1.227 290 D CA 1.499 55.485 54.000 -0.023 0.000 0.653 290 D CB -0.980 39.815 40.800 -0.008 0.000 0.973 290 D HN 0.590 nan 8.370 nan 0.000 0.402 291 G N -0.484 108.275 108.800 -0.069 0.000 2.509 291 G HA2 0.509 4.469 3.960 -0.000 0.000 0.328 291 G HA3 0.509 4.469 3.960 -0.000 0.000 0.328 291 G C -1.655 173.147 174.900 -0.163 0.000 1.194 291 G CA -1.161 43.852 45.100 -0.144 0.000 0.967 291 G HN -0.099 nan 8.290 nan 0.000 0.488 292 P HA -0.100 nan 4.420 nan 0.000 0.216 292 P C 1.935 179.153 177.300 -0.136 0.000 1.150 292 P CA 1.950 64.958 63.100 -0.153 0.000 0.837 292 P CB 0.182 31.777 31.700 -0.175 0.000 0.786 293 A N -0.369 122.346 122.820 -0.175 0.000 2.015 293 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 293 A C 2.271 179.800 177.584 -0.091 0.000 1.163 293 A CA 1.738 53.700 52.037 -0.125 0.000 0.646 293 A CB -1.349 17.569 19.000 -0.137 0.000 0.806 293 A HN 0.208 nan 8.150 nan 0.000 0.448 294 A N 0.851 123.615 122.820 -0.093 0.000 1.832 294 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 294 A C 0.996 178.550 177.584 -0.051 0.000 1.204 294 A CA 0.647 52.646 52.037 -0.064 0.000 0.606 294 A CB -0.901 18.064 19.000 -0.059 0.000 0.849 294 A HN 0.698 nan 8.150 nan 0.000 0.445 295 N N -0.178 118.491 118.700 -0.052 0.000 2.292 295 N HA 0.242 4.982 4.740 -0.000 0.000 0.258 295 N C 0.451 175.933 175.510 -0.046 0.000 1.261 295 N CA 0.409 53.434 53.050 -0.042 0.000 0.845 295 N CB 0.327 38.789 38.487 -0.042 0.000 1.064 295 N HN 0.812 nan 8.380 nan 0.000 0.471 296 A N 1.190 123.988 122.820 -0.036 0.000 3.527 296 A HA -0.079 4.240 4.320 -0.000 0.000 0.195 296 A C 1.314 178.881 177.584 -0.029 0.000 0.790 296 A CA 0.381 52.398 52.037 -0.034 0.000 2.217 296 A CB -1.550 17.424 19.000 -0.043 0.000 0.499 296 A HN 0.716 nan 8.150 nan 0.000 0.595 297 G N -1.028 107.755 108.800 -0.029 0.000 2.759 297 G HA2 0.516 4.476 3.960 -0.000 0.000 0.197 297 G HA3 0.516 4.476 3.960 -0.000 0.000 0.197 297 G C 0.523 175.402 174.900 -0.035 0.000 1.067 297 G CA 0.503 45.584 45.100 -0.032 0.000 0.742 297 G HN 1.293 nan 8.290 nan 0.000 0.651 298 I N 0.544 121.096 120.570 -0.029 0.000 8.102 298 I HA -0.193 3.977 4.170 -0.000 0.000 0.126 298 I C -0.455 175.644 176.117 -0.029 0.000 1.850 298 I CA -0.082 61.200 61.300 -0.030 0.000 2.038 298 I CB -0.703 37.274 38.000 -0.039 0.000 3.769 298 I HN 0.292 nan 8.210 nan 0.000 0.169 299 Q N 3.660 123.446 119.800 -0.022 0.000 2.194 299 Q HA 0.520 4.860 4.340 -0.000 0.000 0.245 299 Q C 0.831 176.821 176.000 -0.017 0.000 0.993 299 Q CA -0.586 55.206 55.803 -0.019 0.000 0.930 299 Q CB 2.174 30.903 28.738 -0.015 0.000 1.238 299 Q HN 0.476 nan 8.270 nan 0.000 0.486 300 V N 0.955 120.860 119.914 -0.014 0.000 2.214 300 V HA -0.280 3.839 4.120 -0.000 0.000 0.247 300 V C 0.953 177.041 176.094 -0.010 0.000 1.051 300 V CA 2.153 64.445 62.300 -0.012 0.000 1.003 300 V CB -0.287 31.531 31.823 -0.009 0.000 0.635 300 V HN 0.787 nan 8.190 nan 0.000 0.447 301 N N 0.697 119.393 118.700 -0.008 0.000 2.485 301 N HA -0.078 4.662 4.740 -0.000 0.000 0.199 301 N C 0.543 176.049 175.510 -0.007 0.000 1.236 301 N CA 0.788 53.834 53.050 -0.006 0.000 0.852 301 N CB -0.209 38.275 38.487 -0.005 0.000 1.018 301 N HN 0.785 nan 8.380 nan 0.000 0.457 302 D N 0.379 120.774 120.400 -0.009 0.000 2.336 302 D HA -0.069 4.570 4.640 -0.000 0.000 0.229 302 D C 0.909 177.204 176.300 -0.008 0.000 1.061 302 D CA -0.113 53.882 54.000 -0.009 0.000 0.875 302 D CB -0.170 40.624 40.800 -0.011 0.000 0.904 302 D HN 0.052 nan 8.370 nan 0.000 0.525 303 L N 0.500 121.719 121.223 -0.007 0.000 3.291 303 L HA -0.212 4.128 4.340 -0.000 0.000 0.659 303 L C -1.112 175.754 176.870 -0.006 0.000 1.042 303 L CA 0.081 54.917 54.840 -0.005 0.000 1.256 303 L CB -1.432 40.625 42.059 -0.004 0.000 1.596 303 L HN 0.040 nan 8.230 nan 0.000 0.819 304 I N 5.193 125.758 120.570 -0.007 0.000 2.598 304 I HA -0.084 4.086 4.170 -0.000 0.000 0.284 304 I C 1.352 177.466 176.117 -0.005 0.000 1.140 304 I CA 0.026 61.321 61.300 -0.008 0.000 1.420 304 I CB 0.793 38.787 38.000 -0.009 0.000 1.387 304 I HN 0.560 nan 8.210 nan 0.000 0.553 305 I N 4.028 124.595 120.570 -0.005 0.000 3.445 305 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 305 I C 0.760 176.875 176.117 -0.003 0.000 1.198 305 I CA 0.913 62.211 61.300 -0.003 0.000 1.417 305 I CB 0.166 38.164 38.000 -0.004 0.000 1.205 305 I HN 0.463 nan 8.210 nan 0.000 0.448 306 S N -0.714 114.983 115.700 -0.005 0.000 2.549 306 S HA 0.758 5.228 4.470 -0.000 0.000 0.280 306 S C -1.222 173.375 174.600 -0.006 0.000 1.109 306 S CA -0.457 57.740 58.200 -0.004 0.000 0.905 306 S CB 1.679 64.876 63.200 -0.005 0.000 1.081 306 S HN -0.213 nan 8.310 nan 0.000 0.477 307 V N 3.585 123.496 119.914 -0.004 0.000 2.525 307 V HA 0.422 4.542 4.120 -0.000 0.000 0.299 307 V C -0.660 175.431 176.094 -0.004 0.000 1.034 307 V CA -0.544 61.753 62.300 -0.005 0.000 0.863 307 V CB 1.480 33.301 31.823 -0.003 0.000 0.999 307 V HN 1.089 nan 8.190 nan 0.000 0.423 308 D N 4.889 125.285 120.400 -0.006 0.000 2.737 308 D HA -0.200 4.440 4.640 -0.000 0.000 0.238 308 D C 0.899 177.197 176.300 -0.004 0.000 1.157 308 D CA 1.116 55.114 54.000 -0.004 0.000 0.694 308 D CB -0.771 40.028 40.800 -0.002 0.000 1.021 308 D HN 0.830 nan 8.370 nan 0.000 0.420 309 N N -1.172 117.525 118.700 -0.004 0.000 2.650 309 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 309 N C -0.616 174.893 175.510 -0.003 0.000 1.155 309 N CA 1.495 54.543 53.050 -0.004 0.000 0.747 309 N CB -0.563 37.922 38.487 -0.003 0.000 1.132 309 N HN 0.630 nan 8.380 nan 0.000 0.564 310 K N -0.057 120.341 120.400 -0.003 0.000 2.270 310 K HA 0.463 4.782 4.320 -0.000 0.000 0.255 310 K C -2.763 173.836 176.600 -0.001 0.000 0.936 310 K CA -1.856 54.430 56.287 -0.002 0.000 0.809 310 K CB 1.643 34.142 32.500 -0.001 0.000 1.131 310 K HN -0.208 nan 8.250 nan 0.000 0.427 311 P HA -0.083 nan 4.420 nan 0.000 0.260 311 P C -0.567 176.733 177.300 0.000 0.000 1.185 311 P CA 0.241 63.340 63.100 -0.000 0.000 0.763 311 P CB 0.238 31.938 31.700 -0.000 0.000 0.776 312 A N 4.635 127.455 122.820 0.000 0.000 2.981 312 A HA 0.117 4.437 4.320 -0.000 0.000 0.280 312 A C 1.026 178.612 177.584 0.003 0.000 1.743 312 A CA -0.009 52.029 52.037 0.002 0.000 1.430 312 A CB -1.280 17.720 19.000 0.001 0.000 1.085 312 A HN 0.665 nan 8.150 nan 0.000 0.597 313 I N 0.451 121.023 120.570 0.004 0.000 3.793 313 I HA 0.092 4.262 4.170 -0.000 0.000 0.315 313 I C 0.506 176.626 176.117 0.006 0.000 1.275 313 I CA 0.597 61.900 61.300 0.004 0.000 1.214 313 I CB 0.164 38.166 38.000 0.004 0.000 1.018 313 I HN 0.554 nan 8.210 nan 0.000 0.439 314 S N -0.991 114.713 115.700 0.007 0.000 2.679 314 S HA 0.271 4.741 4.470 -0.000 0.000 0.326 314 S C 0.323 174.930 174.600 0.012 0.000 0.851 314 S CA -0.075 58.131 58.200 0.009 0.000 0.787 314 S CB 0.397 63.602 63.200 0.008 0.000 1.027 314 S HN 0.178 nan 8.310 nan 0.000 0.496 315 A N 4.560 127.389 122.820 0.014 0.000 1.873 315 A HA 0.157 4.477 4.320 -0.000 0.000 0.215 315 A C 1.917 179.513 177.584 0.021 0.000 1.186 315 A CA 1.274 53.322 52.037 0.018 0.000 0.616 315 A CB -0.726 18.286 19.000 0.020 0.000 0.823 315 A HN 0.854 nan 8.150 nan 0.000 0.442 316 L N -0.847 120.387 121.223 0.019 0.000 2.131 316 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 316 L C 2.617 179.494 176.870 0.012 0.000 1.092 316 L CA 1.259 56.109 54.840 0.017 0.000 0.759 316 L CB -0.259 41.810 42.059 0.016 0.000 0.903 316 L HN 0.309 nan 8.230 nan 0.000 0.435 317 E N -0.622 119.584 120.200 0.010 0.000 2.112 317 E HA -0.111 4.238 4.350 -0.000 0.000 0.190 317 E C 2.132 178.737 176.600 0.007 0.000 0.979 317 E CA 1.130 57.533 56.400 0.006 0.000 0.814 317 E CB -0.145 29.558 29.700 0.004 0.000 0.762 317 E HN 0.262 nan 8.360 nan 0.000 0.460 318 T N 1.213 115.774 114.554 0.012 0.000 3.023 318 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 318 T C 1.747 176.461 174.700 0.025 0.000 1.093 318 T CA 1.163 63.271 62.100 0.014 0.000 1.129 318 T CB -0.101 68.774 68.868 0.013 0.000 0.899 318 T HN 0.314 nan 8.240 nan 0.000 0.491 319 M N -0.039 119.579 119.600 0.031 0.000 2.419 319 M HA 0.113 4.593 4.480 -0.000 0.000 0.264 319 M C 1.081 177.405 176.300 0.039 0.000 1.082 319 M CA 1.383 56.713 55.300 0.049 0.000 1.119 319 M CB -0.425 32.213 32.600 0.062 0.000 1.398 319 M HN -0.113 nan 8.290 nan 0.000 0.453 320 D N 1.083 121.494 120.400 0.018 0.000 2.183 320 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 320 D C 2.223 178.525 176.300 0.005 0.000 0.962 320 D CA 1.110 55.111 54.000 0.003 0.000 0.849 320 D CB -0.282 40.512 40.800 -0.010 0.000 0.978 320 D HN 0.576 nan 8.370 nan 0.000 0.488 321 Q N 0.836 120.641 119.800 0.008 0.000 2.061 321 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 321 Q C 1.923 177.934 176.000 0.019 0.000 0.984 321 Q CA 1.417 57.224 55.803 0.008 0.000 0.846 321 Q CB 0.013 28.755 28.738 0.006 0.000 0.902 321 Q HN 0.075 nan 8.270 nan 0.000 0.421 322 V N 1.247 121.182 119.914 0.034 0.000 2.358 322 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 322 V C 2.423 178.557 176.094 0.065 0.000 1.047 322 V CA 1.662 63.993 62.300 0.050 0.000 1.035 322 V CB -0.952 30.911 31.823 0.067 0.000 0.658 322 V HN 0.541 nan 8.190 nan 0.000 0.452 323 A N -0.765 122.094 122.820 0.064 0.000 2.125 323 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 323 A C 1.992 179.598 177.584 0.037 0.000 1.156 323 A CA 1.333 53.410 52.037 0.066 0.000 0.671 323 A CB -0.270 18.750 19.000 0.033 0.000 0.794 323 A HN 0.618 nan 8.150 nan 0.000 0.459 324 E N -0.861 119.352 120.200 0.021 0.000 2.481 324 E HA 0.202 4.551 4.350 -0.000 0.000 0.198 324 E C -0.404 176.202 176.600 0.011 0.000 1.027 324 E CA -0.188 56.216 56.400 0.006 0.000 0.900 324 E CB 0.270 29.966 29.700 -0.006 0.000 0.993 324 E HN 0.603 nan 8.360 nan 0.000 0.482 325 I N 2.059 122.642 120.570 0.022 0.000 2.441 325 I HA 0.057 4.227 4.170 -0.000 0.000 0.287 325 I C 0.881 177.013 176.117 0.026 0.000 1.049 325 I CA -0.377 60.935 61.300 0.020 0.000 1.381 325 I CB 0.682 38.695 38.000 0.022 0.000 1.409 325 I HN -0.226 nan 8.210 nan 0.000 0.523 326 R N 7.385 127.895 120.500 0.017 0.000 2.537 326 R HA 0.230 4.570 4.340 -0.000 0.000 0.280 326 R C -2.394 173.921 176.300 0.024 0.000 1.058 326 R CA -1.414 54.697 56.100 0.018 0.000 1.057 326 R CB 0.574 30.879 30.300 0.010 0.000 0.973 326 R HN 0.226 nan 8.270 nan 0.000 0.438 327 P HA -0.062 nan 4.420 nan 0.000 0.266 327 P C 0.372 177.684 177.300 0.021 0.000 1.186 327 P CA 1.205 64.325 63.100 0.033 0.000 0.767 327 P CB 0.451 32.172 31.700 0.035 0.000 0.820 328 G N 0.826 109.637 108.800 0.018 0.000 2.213 328 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 328 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.226 328 G C 0.210 175.114 174.900 0.006 0.000 0.992 328 G CA 0.066 45.172 45.100 0.010 0.000 0.632 328 G HN 0.603 nan 8.290 nan 0.000 0.511 329 S N -0.439 115.266 115.700 0.008 0.000 2.601 329 S HA 0.633 5.103 4.470 -0.000 0.000 0.271 329 S C 0.028 174.628 174.600 -0.000 0.000 1.305 329 S CA -0.295 57.907 58.200 0.004 0.000 1.022 329 S CB 2.573 65.776 63.200 0.006 0.000 0.940 329 S HN 0.832 nan 8.310 nan 0.000 0.525 330 V N 3.127 123.040 119.914 -0.003 0.000 2.349 330 V HA 0.435 4.555 4.120 -0.000 0.000 0.284 330 V C -0.197 175.893 176.094 -0.007 0.000 1.014 330 V CA -0.550 61.746 62.300 -0.006 0.000 0.826 330 V CB 0.328 32.147 31.823 -0.007 0.000 1.009 330 V HN 0.820 nan 8.190 nan 0.000 0.431 331 I N 3.477 124.041 120.570 -0.010 0.000 2.693 331 I HA 0.808 4.978 4.170 -0.000 0.000 0.303 331 I C -2.680 173.429 176.117 -0.012 0.000 1.025 331 I CA -2.775 58.520 61.300 -0.009 0.000 1.086 331 I CB 2.727 40.723 38.000 -0.008 0.000 1.268 331 I HN 0.306 nan 8.210 nan 0.000 0.440 332 P HA 0.207 nan 4.420 nan 0.000 0.280 332 P C -0.797 176.495 177.300 -0.013 0.000 1.244 332 P CA -0.234 62.859 63.100 -0.012 0.000 0.784 332 P CB 1.637 33.331 31.700 -0.009 0.000 0.913 333 V N 4.793 124.697 119.914 -0.016 0.000 2.378 333 V HA 0.171 4.290 4.120 -0.000 0.000 0.288 333 V C 0.284 176.369 176.094 -0.014 0.000 1.016 333 V CA -0.766 61.524 62.300 -0.016 0.000 0.840 333 V CB 2.017 33.826 31.823 -0.023 0.000 0.994 333 V HN 0.257 nan 8.190 nan 0.000 0.431 334 V N 6.747 126.654 119.914 -0.011 0.000 2.406 334 V HA 0.420 4.540 4.120 -0.000 0.000 0.272 334 V C 0.190 176.278 176.094 -0.010 0.000 1.043 334 V CA -0.215 62.079 62.300 -0.010 0.000 0.915 334 V CB 1.534 33.352 31.823 -0.007 0.000 0.988 334 V HN 0.729 nan 8.190 nan 0.000 0.466 335 V N 3.538 123.445 119.914 -0.010 0.000 3.096 335 V HA 0.680 4.800 4.120 -0.000 0.000 0.319 335 V C -0.302 175.787 176.094 -0.008 0.000 1.103 335 V CA -0.982 61.312 62.300 -0.010 0.000 1.016 335 V CB 2.315 34.130 31.823 -0.013 0.000 1.090 335 V HN 0.660 nan 8.190 nan 0.000 0.449 336 M N 2.170 121.766 119.600 -0.007 0.000 2.125 336 M HA 0.509 4.989 4.480 -0.000 0.000 0.321 336 M C 0.402 176.698 176.300 -0.006 0.000 0.983 336 M CA -0.184 55.112 55.300 -0.006 0.000 0.934 336 M CB 1.729 34.327 32.600 -0.005 0.000 1.542 336 M HN 0.979 nan 8.290 nan 0.000 0.424 337 R N 1.564 122.060 120.500 -0.006 0.000 2.167 337 R HA 0.136 4.476 4.340 -0.000 0.000 0.195 337 R C -0.420 175.877 176.300 -0.006 0.000 1.027 337 R CA 0.714 56.809 56.100 -0.007 0.000 1.114 337 R CB 0.853 31.148 30.300 -0.008 0.000 1.075 337 R HN 0.594 nan 8.270 nan 0.000 0.538 338 D N 1.473 121.870 120.400 -0.005 0.000 2.879 338 D HA 0.138 4.778 4.640 -0.000 0.000 0.351 338 D C -1.001 175.296 176.300 -0.004 0.000 1.239 338 D CA -0.062 53.935 54.000 -0.004 0.000 0.771 338 D CB 0.935 41.732 40.800 -0.004 0.000 1.176 338 D HN 0.184 nan 8.370 nan 0.000 0.496 339 D N -0.104 120.294 120.400 -0.004 0.000 3.077 339 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 339 D C 0.380 176.678 176.300 -0.004 0.000 1.125 339 D CA 1.025 55.023 54.000 -0.003 0.000 0.970 339 D CB -0.706 40.092 40.800 -0.003 0.000 1.110 339 D HN 0.238 nan 8.370 nan 0.000 0.419 340 K N 0.788 121.186 120.400 -0.004 0.000 2.345 340 K HA 0.312 4.632 4.320 -0.000 0.000 0.255 340 K C -0.342 176.255 176.600 -0.006 0.000 0.934 340 K CA -0.336 55.948 56.287 -0.005 0.000 0.801 340 K CB 1.178 33.675 32.500 -0.005 0.000 1.137 340 K HN -0.091 nan 8.250 nan 0.000 0.424 341 Q N 3.665 123.462 119.800 -0.005 0.000 2.409 341 Q HA 0.139 4.478 4.340 -0.000 0.000 0.240 341 Q C -0.523 175.473 176.000 -0.007 0.000 1.226 341 Q CA 0.110 55.909 55.803 -0.006 0.000 0.895 341 Q CB 0.132 28.867 28.738 -0.005 0.000 1.491 341 Q HN 0.358 nan 8.270 nan 0.000 0.509 342 L N 2.250 123.468 121.223 -0.008 0.000 2.276 342 L HA 0.278 4.618 4.340 -0.000 0.000 0.286 342 L C 0.159 177.023 176.870 -0.010 0.000 1.061 342 L CA -0.287 54.547 54.840 -0.009 0.000 0.807 342 L CB 1.410 43.462 42.059 -0.010 0.000 1.177 342 L HN 0.369 nan 8.230 nan 0.000 0.429 343 T N 5.171 119.719 114.554 -0.010 0.000 2.832 343 T HA 0.466 4.816 4.350 -0.000 0.000 0.313 343 T C 0.088 174.780 174.700 -0.012 0.000 1.035 343 T CA -0.420 61.673 62.100 -0.011 0.000 0.950 343 T CB 0.121 68.983 68.868 -0.009 0.000 0.984 343 T HN 0.262 nan 8.240 nan 0.000 0.486 344 L N 2.896 124.110 121.223 -0.015 0.000 2.379 344 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 344 L C 0.561 177.420 176.870 -0.018 0.000 1.084 344 L CA -0.992 53.837 54.840 -0.018 0.000 0.802 344 L CB 0.728 42.774 42.059 -0.022 0.000 1.175 344 L HN 0.414 nan 8.230 nan 0.000 0.448 345 Q N 1.725 121.514 119.800 -0.018 0.000 2.325 345 Q HA 0.535 4.875 4.340 -0.000 0.000 0.262 345 Q C -0.877 175.109 176.000 -0.023 0.000 0.968 345 Q CA -0.401 55.392 55.803 -0.018 0.000 0.877 345 Q CB 2.664 31.393 28.738 -0.014 0.000 1.253 345 Q HN 0.496 nan 8.270 nan 0.000 0.448 346 V N 1.083 120.982 119.914 -0.025 0.000 2.823 346 V HA 0.620 4.740 4.120 -0.000 0.000 0.312 346 V C -0.827 175.251 176.094 -0.027 0.000 1.072 346 V CA -0.313 61.967 62.300 -0.033 0.000 0.937 346 V CB 2.462 34.257 31.823 -0.047 0.000 1.013 346 V HN 0.691 nan 8.190 nan 0.000 0.430 347 T N 7.622 122.158 114.554 -0.029 0.000 2.781 347 T HA 0.501 4.851 4.350 -0.000 0.000 0.305 347 T C -0.057 174.633 174.700 -0.017 0.000 1.001 347 T CA -0.217 61.873 62.100 -0.018 0.000 0.950 347 T CB 0.194 69.053 68.868 -0.014 0.000 0.955 347 T HN 0.561 nan 8.240 nan 0.000 0.471 348 I N 3.924 124.492 120.570 -0.003 0.000 2.648 348 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 348 I C 0.799 176.938 176.117 0.037 0.000 1.153 348 I CA 0.164 61.474 61.300 0.016 0.000 1.426 348 I CB 0.108 38.124 38.000 0.027 0.000 1.381 348 I HN 0.639 nan 8.210 nan 0.000 0.571 349 Q N 3.880 123.726 119.800 0.076 0.000 2.378 349 Q HA 0.392 4.732 4.340 -0.000 0.000 0.276 349 Q C -0.400 175.680 176.000 0.133 0.000 1.083 349 Q CA -0.935 54.928 55.803 0.099 0.000 0.856 349 Q CB 1.872 30.686 28.738 0.126 0.000 1.383 349 Q HN 0.608 nan 8.270 nan 0.000 0.458 350 E N 0.335 120.589 120.200 0.090 0.000 2.338 350 E HA 0.052 4.402 4.350 -0.000 0.000 0.272 350 E C -1.140 175.466 176.600 0.011 0.000 1.029 350 E CA -0.468 55.979 56.400 0.078 0.000 0.872 350 E CB 0.470 30.199 29.700 0.049 0.000 1.015 350 E HN 0.487 nan 8.360 nan 0.000 0.417 351 Y N 3.848 124.078 120.300 -0.116 0.000 2.805 351 Y HA -0.010 4.540 4.550 -0.000 0.000 0.331 351 Y C -1.632 174.080 175.900 -0.312 0.000 1.241 351 Y CA -0.597 57.280 58.100 -0.372 0.000 1.546 351 Y CB 0.376 38.689 38.460 -0.244 0.000 1.248 351 Y HN 0.609 nan 8.280 nan 0.000 0.559 352 P HA 0.407 nan 4.420 nan 0.000 0.287 352 P C -1.210 176.070 177.300 -0.034 0.000 1.296 352 P CA -0.745 62.252 63.100 -0.172 0.000 0.811 352 P CB 0.650 32.201 31.700 -0.249 0.000 1.211 353 A N 0.118 122.920 122.820 -0.029 0.000 2.547 353 A HA 0.336 4.656 4.320 -0.000 0.000 0.233 353 A C 0.498 178.084 177.584 0.005 0.000 1.067 353 A CA 0.931 52.964 52.037 -0.008 0.000 0.763 353 A CB -1.613 17.378 19.000 -0.013 0.000 1.007 353 A HN 0.722 nan 8.150 nan 0.000 0.506 354 T N 0.000 114.553 114.554 -0.002 0.000 3.816 354 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 354 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 354 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658