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 1vyu_1_A DATA FIRST_RESID 39 DATA SEQUENCE SARREVESQA QQQLERAKHK PVAFAVRTNV SYCGVLDEEC PVQGSGVNFE DATA SEQUENCE AKDFLHIKEK YSNDWWIGRL VKEGGDIAFI PSPQRLESIR LKQEQKXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXV PPYDVVPSXR PVVLVGPSLK DATA SEQUENCE GYEVTDXXQK ALFDFLKHRF DGRISITRVT ADLSLAKXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXSIA EVQSEIERIF ELAKSLQLVV LDADTINHPA QLAKTSLAPI DATA SEQUENCE IVFVKVSSPK VLQRLIRSRG KSQXKHLTVQ XXAYDKLVQC PPESFDVILD DATA SEQUENCE ENQLDDACEH LAEYLEVYWR ATHHP 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.597 174.600 -0.005 0.000 1.055 39 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 39 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 40 A N 1.591 124.408 122.820 -0.006 0.000 2.066 40 A HA -0.026 4.295 4.320 0.002 0.000 0.218 40 A C 1.932 179.511 177.584 -0.008 0.000 1.157 40 A CA 1.605 53.639 52.037 -0.005 0.000 0.670 40 A CB -0.379 18.617 19.000 -0.005 0.000 0.804 40 A HN 0.621 nan 8.150 nan 0.000 0.453 41 R N 0.324 120.817 120.500 -0.012 0.000 2.096 41 R HA -0.073 4.268 4.340 0.002 0.000 0.235 41 R C 2.125 178.415 176.300 -0.017 0.000 1.127 41 R CA 1.492 57.581 56.100 -0.019 0.000 0.968 41 R CB -0.372 29.914 30.300 -0.023 0.000 0.861 41 R HN 0.426 nan 8.270 nan 0.000 0.440 42 R N 0.495 120.989 120.500 -0.011 0.000 2.105 42 R HA -0.123 4.219 4.340 0.002 0.000 0.239 42 R C 1.988 178.288 176.300 -0.001 0.000 1.135 42 R CA 1.748 57.845 56.100 -0.005 0.000 0.967 42 R CB -0.490 29.809 30.300 -0.001 0.000 0.861 42 R HN 0.330 nan 8.270 nan 0.000 0.442 43 E N 0.339 120.539 120.200 -0.001 0.000 2.072 43 E HA -0.073 4.278 4.350 0.002 0.000 0.191 43 E C 2.124 178.726 176.600 0.003 0.000 0.985 43 E CA 0.864 57.267 56.400 0.004 0.000 0.801 43 E CB -0.253 29.449 29.700 0.003 0.000 0.750 43 E HN 0.013 nan 8.360 nan 0.000 0.452 44 V N 1.222 121.134 119.914 -0.004 0.000 2.490 44 V HA -0.234 3.887 4.120 0.002 0.000 0.250 44 V C 1.551 177.639 176.094 -0.011 0.000 1.061 44 V CA 1.966 64.262 62.300 -0.007 0.000 1.064 44 V CB -0.471 31.342 31.823 -0.016 0.000 0.670 44 V HN 0.278 nan 8.190 nan 0.000 0.461 45 E N 0.381 120.571 120.200 -0.017 0.000 2.447 45 E HA -0.048 4.304 4.350 0.002 0.000 0.195 45 E C 2.224 178.831 176.600 0.012 0.000 1.028 45 E CA 0.776 57.162 56.400 -0.024 0.000 0.876 45 E CB -0.060 29.614 29.700 -0.044 0.000 0.885 45 E HN 0.723 nan 8.360 nan 0.000 0.500 46 S N 1.226 116.938 115.700 0.020 0.000 2.389 46 S HA -0.367 4.105 4.470 0.002 0.000 0.231 46 S C 2.087 176.721 174.600 0.057 0.000 1.052 46 S CA 1.582 59.803 58.200 0.035 0.000 1.053 46 S CB -0.181 63.036 63.200 0.029 0.000 0.886 46 S HN 0.113 nan 8.310 nan 0.000 0.456 47 Q N 1.159 121.001 119.800 0.070 0.000 2.137 47 Q HA 0.356 4.697 4.340 0.002 0.000 0.198 47 Q C 2.390 178.491 176.000 0.167 0.000 0.960 47 Q CA 1.529 57.396 55.803 0.108 0.000 0.847 47 Q CB -0.834 27.968 28.738 0.106 0.000 0.915 47 Q HN 0.728 nan 8.270 nan 0.000 0.448 48 A N -0.253 122.658 122.820 0.151 0.000 1.897 48 A HA -0.198 4.123 4.320 0.002 0.000 0.215 48 A C 2.001 179.711 177.584 0.209 0.000 1.181 48 A CA 1.473 53.617 52.037 0.179 0.000 0.620 48 A CB -0.487 18.466 19.000 -0.078 0.000 0.821 48 A HN 0.409 nan 8.150 nan 0.000 0.443 49 Q N -0.788 119.087 119.800 0.124 0.000 2.124 49 Q HA -0.224 4.118 4.340 0.002 0.000 0.202 49 Q C 2.263 178.308 176.000 0.074 0.000 0.977 49 Q CA 1.839 57.699 55.803 0.095 0.000 0.850 49 Q CB -0.141 28.631 28.738 0.057 0.000 0.901 49 Q HN 0.829 nan 8.270 nan 0.000 0.429 50 Q N -0.185 119.667 119.800 0.086 0.000 2.084 50 Q HA -0.280 4.061 4.340 0.002 0.000 0.202 50 Q C 2.024 178.075 176.000 0.085 0.000 0.978 50 Q CA 1.710 57.560 55.803 0.079 0.000 0.844 50 Q CB -0.009 28.777 28.738 0.081 0.000 0.898 50 Q HN 0.341 nan 8.270 nan 0.000 0.426 51 Q N -0.108 119.767 119.800 0.125 0.000 2.124 51 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 51 Q C 1.928 177.938 176.000 0.016 0.000 0.977 51 Q CA 1.239 57.122 55.803 0.133 0.000 0.850 51 Q CB -0.173 28.741 28.738 0.294 0.000 0.901 51 Q HN 0.416 nan 8.270 nan 0.000 0.429 52 L N 0.664 121.852 121.223 -0.058 0.000 2.017 52 L HA -0.161 4.181 4.340 0.002 0.000 0.208 52 L C 2.185 178.992 176.870 -0.105 0.000 1.073 52 L CA 1.898 56.615 54.840 -0.205 0.000 0.745 52 L CB -0.618 41.320 42.059 -0.200 0.000 0.894 52 L HN 0.275 nan 8.230 nan 0.000 0.432 53 E N -0.349 119.835 120.200 -0.027 0.000 2.110 53 E HA -0.213 4.138 4.350 0.002 0.000 0.193 53 E C 2.371 179.002 176.600 0.052 0.000 0.988 53 E CA 1.070 57.477 56.400 0.012 0.000 0.804 53 E CB 0.037 29.770 29.700 0.055 0.000 0.745 53 E HN 0.490 nan 8.360 nan 0.000 0.458 54 R N -0.039 120.501 120.500 0.065 0.000 2.066 54 R HA -0.012 4.330 4.340 0.002 0.000 0.232 54 R C 2.412 178.750 176.300 0.064 0.000 1.131 54 R CA 1.122 57.287 56.100 0.109 0.000 0.955 54 R CB -0.371 29.980 30.300 0.084 0.000 0.851 54 R HN 0.067 nan 8.270 nan 0.000 0.432 55 A N 1.660 124.476 122.820 -0.008 0.000 2.024 55 A HA -0.236 4.085 4.320 0.002 0.000 0.220 55 A C 2.022 179.546 177.584 -0.099 0.000 1.164 55 A CA 1.524 53.532 52.037 -0.049 0.000 0.643 55 A CB -0.452 18.496 19.000 -0.086 0.000 0.806 55 A HN 0.261 nan 8.150 nan 0.000 0.451 56 K N -0.908 119.389 120.400 -0.172 0.000 2.152 56 K HA -0.219 4.102 4.320 0.002 0.000 0.206 56 K C 1.057 177.413 176.600 -0.407 0.000 1.048 56 K CA 1.846 57.946 56.287 -0.311 0.000 0.933 56 K CB -0.219 32.014 32.500 -0.445 0.000 0.721 56 K HN 0.748 nan 8.250 nan 0.000 0.447 57 H N -0.543 118.518 119.070 -0.015 0.000 2.529 57 H HA 0.195 4.752 4.556 0.003 0.000 0.277 57 H C -0.394 174.919 175.328 -0.024 0.000 1.004 57 H CA -0.156 55.881 56.048 -0.018 0.000 1.167 57 H CB 0.499 30.252 29.762 -0.014 0.000 1.445 57 H HN -0.020 nan 8.280 nan 0.000 0.554 58 K N 2.153 122.565 120.400 0.020 0.000 2.098 58 K HA 0.219 4.540 4.320 0.002 0.000 0.261 58 K C -2.329 174.246 176.600 -0.041 0.000 0.987 58 K CA -1.948 54.338 56.287 -0.002 0.000 0.916 58 K CB 0.832 33.325 32.500 -0.013 0.000 1.039 58 K HN 0.042 nan 8.250 nan 0.000 0.455 59 P HA 0.043 nan 4.420 nan 0.000 0.274 59 P C -0.431 176.794 177.300 -0.125 0.000 1.256 59 P CA -0.452 62.597 63.100 -0.085 0.000 0.795 59 P CB 0.526 32.187 31.700 -0.065 0.000 1.038 60 V N 1.342 121.141 119.914 -0.191 0.000 2.439 60 V HA 0.103 4.224 4.120 0.002 0.000 0.271 60 V C 1.779 177.767 176.094 -0.176 0.000 1.040 60 V CA 0.660 62.804 62.300 -0.259 0.000 1.002 60 V CB -0.200 31.331 31.823 -0.488 0.000 1.000 60 V HN 0.735 nan 8.190 nan 0.000 0.477 61 A N 6.146 128.876 122.820 -0.149 0.000 1.872 61 A HA 0.237 4.558 4.320 0.002 0.000 0.214 61 A C 0.673 178.340 177.584 0.138 0.000 1.187 61 A CA 1.510 53.544 52.037 -0.004 0.000 0.614 61 A CB -0.058 18.970 19.000 0.046 0.000 0.826 61 A HN 1.001 nan 8.150 nan 0.000 0.442 62 F N -5.092 114.781 119.950 -0.128 0.000 2.817 62 F HA 0.741 5.269 4.527 0.002 0.000 0.317 62 F C -0.672 175.104 175.800 -0.039 0.000 1.168 62 F CA -1.065 56.893 58.000 -0.070 0.000 0.911 62 F CB 0.876 39.835 39.000 -0.068 0.000 1.337 62 F HN 0.211 nan 8.300 nan 0.000 0.464 63 A N 0.870 123.810 122.820 0.199 0.000 2.454 63 A HA 0.918 5.240 4.320 0.002 0.000 0.302 63 A C -1.192 176.534 177.584 0.237 0.000 1.079 63 A CA -0.363 51.768 52.037 0.156 0.000 0.731 63 A CB 1.738 20.900 19.000 0.269 0.000 1.299 63 A HN 2.008 nan 8.150 nan 0.000 0.413 64 V N -1.095 118.883 119.914 0.108 0.000 3.007 64 V HA 0.843 4.964 4.120 0.002 0.000 0.311 64 V C -0.495 175.555 176.094 -0.073 0.000 1.120 64 V CA -0.988 61.347 62.300 0.059 0.000 0.980 64 V CB 1.749 33.521 31.823 -0.085 0.000 1.033 64 V HN 1.108 nan 8.190 nan 0.000 0.429 65 R N 1.743 122.165 120.500 -0.130 0.000 2.445 65 R HA 0.680 5.022 4.340 0.002 0.000 0.308 65 R C 0.001 176.144 176.300 -0.261 0.000 0.961 65 R CA 0.164 55.981 56.100 -0.472 0.000 0.862 65 R CB 1.797 31.788 30.300 -0.514 0.000 1.144 65 R HN 1.131 nan 8.270 nan 0.000 0.447 66 T N 0.603 114.953 114.554 -0.339 0.000 2.913 66 T HA 0.258 4.609 4.350 0.002 0.000 0.287 66 T C 0.381 175.026 174.700 -0.090 0.000 1.008 66 T CA -0.772 61.233 62.100 -0.158 0.000 1.067 66 T CB 1.099 69.712 68.868 -0.426 0.000 0.996 66 T HN 0.599 nan 8.240 nan 0.000 0.513 67 N N 0.511 119.203 118.700 -0.014 0.000 2.177 67 N HA 0.234 4.975 4.740 0.002 0.000 0.218 67 N C -0.083 175.445 175.510 0.030 0.000 1.182 67 N CA 0.037 53.083 53.050 -0.007 0.000 0.882 67 N CB 1.035 39.514 38.487 -0.014 0.000 1.052 67 N HN 0.721 nan 8.380 nan 0.000 0.519 68 V N -3.000 116.971 119.914 0.097 0.000 3.159 68 V HA 0.601 4.722 4.120 0.002 0.000 0.308 68 V C 0.040 176.331 176.094 0.328 0.000 1.190 68 V CA -1.037 61.355 62.300 0.154 0.000 1.037 68 V CB 1.755 33.639 31.823 0.101 0.000 1.060 68 V HN -0.095 nan 8.190 nan 0.000 0.437 69 S N 1.022 116.858 115.700 0.226 0.000 2.586 69 S HA 0.756 5.227 4.470 0.002 0.000 0.274 69 S C -1.173 173.495 174.600 0.114 0.000 1.281 69 S CA -0.243 58.076 58.200 0.199 0.000 1.035 69 S CB 0.605 63.856 63.200 0.086 0.000 0.962 69 S HN 1.466 nan 8.310 nan 0.000 0.512 70 Y N 3.135 123.232 120.300 -0.338 0.000 2.299 70 Y HA 0.370 4.921 4.550 0.002 0.000 0.318 70 Y C -0.989 174.580 175.900 -0.551 0.000 1.205 70 Y CA -0.911 56.857 58.100 -0.554 0.000 1.106 70 Y CB 0.531 38.499 38.460 -0.819 0.000 1.246 70 Y HN 0.793 nan 8.280 nan 0.000 0.415 71 C N 6.035 124.742 119.300 -0.989 0.000 2.176 71 C HA 0.580 5.042 4.460 0.002 0.000 0.329 71 C C 1.510 175.951 174.990 -0.915 0.000 1.113 71 C CA 0.577 59.160 59.018 -0.725 0.000 1.562 71 C CB -1.008 26.504 27.740 -0.380 0.000 2.040 71 C HN 1.152 nan 8.230 nan 0.000 0.460 72 G N 3.468 111.827 108.800 -0.734 0.000 2.484 72 G HA2 -0.079 3.883 3.960 0.002 0.000 0.218 72 G HA3 -0.079 3.883 3.960 0.002 0.000 0.218 72 G C 1.391 176.225 174.900 -0.109 0.000 1.130 72 G CA 1.015 45.961 45.100 -0.257 0.000 0.784 72 G HN 0.646 nan 8.290 nan 0.000 0.543 73 V N 0.706 120.544 119.914 -0.127 0.000 2.568 73 V HA -0.076 4.046 4.120 0.002 0.000 0.253 73 V C 2.458 178.501 176.094 -0.084 0.000 1.072 73 V CA 1.278 63.531 62.300 -0.079 0.000 1.084 73 V CB -0.188 31.592 31.823 -0.072 0.000 0.676 73 V HN 0.385 nan 8.190 nan 0.000 0.469 74 L N -0.932 120.217 121.223 -0.123 0.000 2.640 74 L HA 0.250 4.591 4.340 0.002 0.000 0.230 74 L C 0.634 177.462 176.870 -0.070 0.000 1.123 74 L CA -0.100 54.683 54.840 -0.096 0.000 0.900 74 L CB 0.056 42.050 42.059 -0.109 0.000 1.146 74 L HN 0.193 nan 8.230 nan 0.000 0.484 75 D N 1.309 121.677 120.400 -0.054 0.000 2.346 75 D HA -0.002 4.639 4.640 0.002 0.000 0.260 75 D C 0.952 177.274 176.300 0.036 0.000 1.252 75 D CA 0.128 54.159 54.000 0.052 0.000 0.895 75 D CB 1.320 42.267 40.800 0.246 0.000 1.097 75 D HN 0.165 nan 8.370 nan 0.000 0.489 76 E N 2.943 123.161 120.200 0.030 0.000 2.085 76 E HA -0.230 4.122 4.350 0.002 0.000 0.194 76 E C 0.995 177.597 176.600 0.003 0.000 0.994 76 E CA 1.210 57.614 56.400 0.007 0.000 0.801 76 E CB -0.324 29.384 29.700 0.012 0.000 0.743 76 E HN 0.711 nan 8.360 nan 0.000 0.453 77 E N 0.282 120.523 120.200 0.068 0.000 2.335 77 E HA 0.117 4.468 4.350 0.002 0.000 0.191 77 E C -0.373 176.208 176.600 -0.032 0.000 1.077 77 E CA -0.298 56.146 56.400 0.073 0.000 1.010 77 E CB -0.219 29.581 29.700 0.166 0.000 1.141 77 E HN 0.099 nan 8.360 nan 0.000 0.452 78 C N 2.081 121.240 119.300 -0.235 0.000 2.499 78 C HA 0.173 4.634 4.460 0.002 0.000 0.386 78 C C -0.980 173.528 174.990 -0.803 0.000 1.293 78 C CA -1.778 56.774 59.018 -0.778 0.000 1.884 78 C CB 0.563 28.023 27.740 -0.466 0.000 2.509 78 C HN 0.249 nan 8.230 nan 0.000 0.566 79 P HA -0.118 nan 4.420 nan 0.000 0.218 79 P C -0.215 176.675 177.300 -0.684 0.000 1.150 79 P CA 1.352 63.809 63.100 -1.073 0.000 0.841 79 P CB 0.051 30.605 31.700 -1.910 0.000 0.784 80 V N 0.004 119.550 119.914 -0.613 0.000 2.447 80 V HA 0.138 4.260 4.120 0.002 0.000 0.292 80 V C -0.004 175.990 176.094 -0.166 0.000 1.021 80 V CA -0.833 61.334 62.300 -0.221 0.000 0.850 80 V CB 1.439 33.269 31.823 0.012 0.000 1.005 80 V HN -0.076 nan 8.190 nan 0.000 0.426 81 Q N 2.451 122.171 119.800 -0.134 0.000 2.300 81 Q HA 0.314 4.655 4.340 0.002 0.000 0.280 81 Q C 1.380 177.347 176.000 -0.055 0.000 1.033 81 Q CA 1.110 56.855 55.803 -0.096 0.000 0.903 81 Q CB 0.765 29.458 28.738 -0.075 0.000 1.195 81 Q HN 1.194 nan 8.270 nan 0.000 0.386 82 G N 2.078 110.850 108.800 -0.047 0.000 2.205 82 G HA2 -0.280 3.682 3.960 0.002 0.000 0.261 82 G HA3 -0.280 3.682 3.960 0.002 0.000 0.261 82 G C 0.501 175.397 174.900 -0.007 0.000 0.980 82 G CA 0.332 45.416 45.100 -0.028 0.000 0.632 82 G HN 0.525 nan 8.290 nan 0.000 0.533 83 S N 0.939 116.644 115.700 0.008 0.000 2.481 83 S HA 0.559 5.031 4.470 0.002 0.000 0.243 83 S C 0.708 175.371 174.600 0.104 0.000 1.152 83 S CA 0.273 58.505 58.200 0.052 0.000 1.168 83 S CB 0.713 63.961 63.200 0.080 0.000 0.835 83 S HN 1.154 nan 8.310 nan 0.000 0.474 84 G N 0.575 109.424 108.800 0.082 0.000 2.379 84 G HA2 0.521 4.482 3.960 0.002 0.000 0.327 84 G HA3 0.521 4.482 3.960 0.002 0.000 0.327 84 G C -0.292 174.705 174.900 0.162 0.000 1.145 84 G CA -0.458 44.744 45.100 0.170 0.000 0.905 84 G HN 0.287 nan 8.290 nan 0.000 0.466 85 V N 1.994 122.062 119.914 0.256 0.000 2.814 85 V HA 0.086 4.208 4.120 0.002 0.000 0.307 85 V C -0.058 176.124 176.094 0.147 0.000 1.089 85 V CA -0.026 62.416 62.300 0.237 0.000 1.212 85 V CB 1.117 33.161 31.823 0.368 0.000 0.912 85 V HN 0.738 nan 8.190 nan 0.000 0.497 86 N N 6.091 124.841 118.700 0.084 0.000 2.564 86 N HA 0.486 5.227 4.740 0.002 0.000 0.248 86 N C -1.122 174.442 175.510 0.091 0.000 0.986 86 N CA -0.564 52.461 53.050 -0.041 0.000 0.921 86 N CB 0.780 39.242 38.487 -0.042 0.000 1.136 86 N HN 0.521 nan 8.380 nan 0.000 0.509 87 F N 0.285 120.305 119.950 0.117 0.000 2.588 87 F HA 0.694 5.222 4.527 0.002 0.000 0.314 87 F C 0.041 175.895 175.800 0.090 0.000 1.069 87 F CA -1.074 56.989 58.000 0.104 0.000 0.931 87 F CB 0.983 40.059 39.000 0.128 0.000 1.260 87 F HN 0.129 nan 8.300 nan 0.000 0.465 88 E N 0.941 121.374 120.200 0.389 0.000 2.267 88 E HA 0.657 5.009 4.350 0.002 0.000 0.258 88 E C -0.637 176.131 176.600 0.278 0.000 1.074 88 E CA -1.376 55.179 56.400 0.258 0.000 0.915 88 E CB 1.419 31.206 29.700 0.144 0.000 1.186 88 E HN 0.889 nan 8.360 nan 0.000 0.439 89 A N 1.266 124.188 122.820 0.170 0.000 2.425 89 A HA 0.139 4.461 4.320 0.002 0.000 0.249 89 A C 0.231 177.822 177.584 0.012 0.000 1.084 89 A CA -0.079 52.013 52.037 0.092 0.000 0.781 89 A CB 0.095 19.134 19.000 0.065 0.000 1.019 89 A HN 0.649 nan 8.150 nan 0.000 0.490 90 K N -0.067 120.279 120.400 -0.089 0.000 3.548 90 K HA -0.120 4.201 4.320 0.002 0.000 0.296 90 K C -0.441 175.982 176.600 -0.294 0.000 1.324 90 K CA 1.301 57.476 56.287 -0.186 0.000 0.976 90 K CB -1.933 30.529 32.500 -0.063 0.000 1.294 90 K HN 0.870 nan 8.250 nan 0.000 0.464 91 D N -0.124 120.150 120.400 -0.210 0.000 2.358 91 D HA 0.421 5.062 4.640 0.002 0.000 0.244 91 D C 0.228 176.284 176.300 -0.406 0.000 1.163 91 D CA 0.113 54.034 54.000 -0.131 0.000 0.945 91 D CB 0.299 41.111 40.800 0.019 0.000 1.152 91 D HN -0.143 nan 8.370 nan 0.000 0.451 92 F N 0.049 119.943 119.950 -0.093 0.000 2.480 92 F HA 0.486 5.015 4.527 0.002 0.000 0.329 92 F C 0.022 175.699 175.800 -0.205 0.000 1.091 92 F CA -0.779 57.138 58.000 -0.139 0.000 0.972 92 F CB 1.061 40.000 39.000 -0.102 0.000 1.150 92 F HN -0.086 nan 8.300 nan 0.000 0.467 93 L N 2.522 123.699 121.223 -0.078 0.000 2.408 93 L HA 0.481 4.823 4.340 0.002 0.000 0.268 93 L C -0.956 175.869 176.870 -0.075 0.000 0.986 93 L CA -0.750 54.009 54.840 -0.135 0.000 0.820 93 L CB 2.237 44.169 42.059 -0.212 0.000 1.303 93 L HN 0.631 nan 8.230 nan 0.000 0.411 94 H N 2.854 121.832 119.070 -0.154 0.000 2.519 94 H HA 0.416 4.974 4.556 0.003 0.000 0.316 94 H C -0.833 174.320 175.328 -0.292 0.000 1.065 94 H CA -0.884 55.033 56.048 -0.218 0.000 1.264 94 H CB 1.947 31.589 29.762 -0.200 0.000 1.413 94 H HN 0.288 nan 8.280 nan 0.000 0.465 95 I N 3.624 123.966 120.570 -0.380 0.000 2.331 95 I HA 0.052 4.224 4.170 0.002 0.000 0.292 95 I C 0.983 176.833 176.117 -0.445 0.000 0.998 95 I CA 0.084 61.058 61.300 -0.544 0.000 1.267 95 I CB 1.460 38.725 38.000 -1.225 0.000 1.386 95 I HN 0.592 nan 8.210 nan 0.000 0.476 96 K N 3.401 123.646 120.400 -0.258 0.000 2.313 96 K HA 0.241 4.563 4.320 0.002 0.000 0.197 96 K C 0.377 176.903 176.600 -0.123 0.000 1.061 96 K CA 0.349 56.531 56.287 -0.175 0.000 0.980 96 K CB 0.825 33.250 32.500 -0.125 0.000 0.888 96 K HN 0.645 nan 8.250 nan 0.000 0.502 97 E N 0.436 120.574 120.200 -0.104 0.000 2.407 97 E HA 0.183 4.535 4.350 0.002 0.000 0.279 97 E C -1.723 174.902 176.600 0.042 0.000 1.012 97 E CA -0.622 55.766 56.400 -0.021 0.000 0.800 97 E CB 1.615 31.333 29.700 0.030 0.000 1.276 97 E HN -0.167 nan 8.360 nan 0.000 0.452 98 K N 2.966 123.416 120.400 0.083 0.000 2.263 98 K HA 0.177 4.498 4.320 0.002 0.000 0.272 98 K C -0.256 176.552 176.600 0.346 0.000 1.033 98 K CA -0.313 56.105 56.287 0.219 0.000 0.884 98 K CB 1.108 33.670 32.500 0.104 0.000 1.107 98 K HN 0.446 nan 8.250 nan 0.000 0.460 99 Y N 2.461 122.978 120.300 0.361 0.000 2.231 99 Y HA -0.101 4.450 4.550 0.002 0.000 0.294 99 Y C 0.734 176.820 175.900 0.311 0.000 1.120 99 Y CA 1.102 59.406 58.100 0.341 0.000 1.141 99 Y CB 0.663 39.416 38.460 0.489 0.000 1.022 99 Y HN 0.627 nan 8.280 nan 0.000 0.523 100 S N -1.688 114.266 115.700 0.423 0.000 2.727 100 S HA 0.259 4.731 4.470 0.002 0.000 0.278 100 S C -0.230 174.545 174.600 0.292 0.000 1.186 100 S CA -0.550 57.795 58.200 0.242 0.000 0.836 100 S CB 0.845 64.186 63.200 0.234 0.000 1.186 100 S HN 0.157 nan 8.310 nan 0.000 0.499 101 N N 0.535 119.341 118.700 0.176 0.000 2.550 101 N HA 0.140 4.881 4.740 0.002 0.000 0.186 101 N C 0.267 175.792 175.510 0.025 0.000 1.110 101 N CA 0.887 54.014 53.050 0.128 0.000 0.912 101 N CB -0.185 38.346 38.487 0.072 0.000 0.968 101 N HN 0.590 nan 8.380 nan 0.000 0.448 102 D N -1.955 118.450 120.400 0.007 0.000 2.423 102 D HA 0.147 4.788 4.640 0.002 0.000 0.212 102 D C -0.668 175.254 176.300 -0.631 0.000 1.060 102 D CA 0.273 54.080 54.000 -0.321 0.000 0.872 102 D CB 0.531 41.171 40.800 -0.267 0.000 1.012 102 D HN 0.117 nan 8.370 nan 0.000 0.503 103 W N -0.159 121.253 121.300 0.187 0.000 3.022 103 W HA 0.480 5.141 4.660 0.002 0.000 0.335 103 W C -0.807 176.026 176.519 0.524 0.000 1.133 103 W CA -1.072 56.437 57.345 0.274 0.000 1.219 103 W CB 0.924 30.608 29.460 0.375 0.000 1.409 103 W HN -0.281 nan 8.180 nan 0.000 0.507 104 W N 2.255 123.863 121.300 0.514 0.000 2.703 104 W HA 0.786 5.447 4.660 0.002 0.000 0.359 104 W C -0.606 176.053 176.519 0.234 0.000 1.168 104 W CA -2.093 55.447 57.345 0.326 0.000 1.177 104 W CB 0.527 30.106 29.460 0.199 0.000 1.434 104 W HN -0.018 nan 8.180 nan 0.000 0.618 105 I N 1.045 121.786 120.570 0.285 0.000 2.499 105 I HA 0.722 4.894 4.170 0.002 0.000 0.288 105 I C 0.413 176.504 176.117 -0.043 0.000 1.048 105 I CA -0.334 60.954 61.300 -0.021 0.000 1.062 105 I CB 1.759 39.644 38.000 -0.193 0.000 1.238 105 I HN 0.498 nan 8.210 nan 0.000 0.426 106 G N 5.259 114.019 108.800 -0.068 0.000 2.474 106 G HA2 0.618 4.580 3.960 0.002 0.000 0.234 106 G HA3 0.618 4.580 3.960 0.002 0.000 0.234 106 G C -1.734 173.120 174.900 -0.077 0.000 1.204 106 G CA -0.742 44.308 45.100 -0.083 0.000 0.939 106 G HN 0.712 nan 8.290 nan 0.000 0.491 107 R N -1.371 119.086 120.500 -0.072 0.000 2.692 107 R HA 0.686 5.028 4.340 0.002 0.000 0.269 107 R C -1.576 174.672 176.300 -0.086 0.000 1.030 107 R CA -0.909 55.135 56.100 -0.093 0.000 0.882 107 R CB 1.442 31.623 30.300 -0.198 0.000 1.250 107 R HN 0.855 nan 8.270 nan 0.000 0.465 108 L N 1.899 123.087 121.223 -0.058 0.000 2.410 108 L HA 0.217 4.558 4.340 0.002 0.000 0.273 108 L C -0.610 176.187 176.870 -0.122 0.000 1.144 108 L CA -0.022 54.799 54.840 -0.031 0.000 0.863 108 L CB 1.340 43.423 42.059 0.040 0.000 1.140 108 L HN 0.523 nan 8.230 nan 0.000 0.463 109 V N 5.807 125.631 119.914 -0.150 0.000 2.341 109 V HA 0.332 4.453 4.120 0.002 0.000 0.248 109 V C 0.226 176.257 176.094 -0.106 0.000 1.107 109 V CA 0.005 62.163 62.300 -0.237 0.000 1.069 109 V CB -0.540 31.053 31.823 -0.384 0.000 1.177 109 V HN 0.767 nan 8.190 nan 0.000 0.492 110 K N 2.572 122.908 120.400 -0.107 0.000 2.578 110 K HA 0.369 4.690 4.320 0.002 0.000 0.269 110 K C -0.566 176.003 176.600 -0.051 0.000 0.941 110 K CA -0.603 55.656 56.287 -0.046 0.000 0.847 110 K CB 1.837 34.331 32.500 -0.009 0.000 1.397 110 K HN 0.559 nan 8.250 nan 0.000 0.422 111 E N 0.653 120.845 120.200 -0.014 0.000 2.417 111 E HA 0.239 4.591 4.350 0.002 0.000 0.261 111 E C 0.475 177.091 176.600 0.026 0.000 1.000 111 E CA 1.276 57.687 56.400 0.017 0.000 0.919 111 E CB 0.337 30.057 29.700 0.033 0.000 0.955 111 E HN 0.811 nan 8.360 nan 0.000 0.455 112 G N 2.865 111.704 108.800 0.064 0.000 2.143 112 G HA2 -0.257 3.705 3.960 0.002 0.000 0.249 112 G HA3 -0.257 3.705 3.960 0.002 0.000 0.249 112 G C 0.467 175.361 174.900 -0.009 0.000 0.981 112 G CA -0.210 44.930 45.100 0.067 0.000 0.665 112 G HN 0.747 nan 8.290 nan 0.000 0.528 113 G N 0.572 109.301 108.800 -0.118 0.000 2.444 113 G HA2 0.486 4.448 3.960 0.002 0.000 0.303 113 G HA3 0.486 4.448 3.960 0.002 0.000 0.303 113 G C -0.080 174.586 174.900 -0.391 0.000 1.032 113 G CA -0.039 44.949 45.100 -0.187 0.000 1.137 113 G HN 0.287 nan 8.290 nan 0.000 0.430 114 D N 1.316 121.591 120.400 -0.210 0.000 2.358 114 D HA 0.083 4.724 4.640 0.002 0.000 0.244 114 D C 0.766 176.967 176.300 -0.165 0.000 1.163 114 D CA -0.334 53.563 54.000 -0.172 0.000 0.945 114 D CB 1.662 42.454 40.800 -0.013 0.000 1.152 114 D HN 0.224 nan 8.370 nan 0.000 0.451 115 I N 0.633 121.135 120.570 -0.114 0.000 2.775 115 I HA 0.195 4.366 4.170 0.002 0.000 0.290 115 I C -0.038 176.000 176.117 -0.131 0.000 1.203 115 I CA 0.618 61.839 61.300 -0.131 0.000 1.433 115 I CB -0.247 37.676 38.000 -0.129 0.000 1.354 115 I HN 0.431 nan 8.210 nan 0.000 0.579 116 A N 6.178 128.909 122.820 -0.149 0.000 2.602 116 A HA 0.641 4.963 4.320 0.002 0.000 0.290 116 A C -1.322 176.164 177.584 -0.164 0.000 1.114 116 A CA -0.660 51.309 52.037 -0.113 0.000 0.683 116 A CB 0.357 19.367 19.000 0.017 0.000 1.281 116 A HN 0.435 nan 8.150 nan 0.000 0.416 117 F N 0.354 120.312 119.950 0.012 0.000 2.410 117 F HA 0.580 5.109 4.527 0.002 0.000 0.348 117 F C 0.274 176.248 175.800 0.291 0.000 1.106 117 F CA 0.382 58.418 58.000 0.061 0.000 1.163 117 F CB 1.132 39.992 39.000 -0.233 0.000 1.129 117 F HN 0.259 nan 8.300 nan 0.000 0.516 118 I N 5.404 126.324 120.570 0.584 0.000 2.436 118 I HA 0.312 4.484 4.170 0.002 0.000 0.289 118 I C -2.459 173.895 176.117 0.394 0.000 1.010 118 I CA -2.438 59.159 61.300 0.495 0.000 1.098 118 I CB 2.068 40.296 38.000 0.379 0.000 1.266 118 I HN 0.295 nan 8.210 nan 0.000 0.434 119 P HA 0.066 nan 4.420 nan 0.000 0.271 119 P C -0.348 176.589 177.300 -0.604 0.000 1.216 119 P CA -0.245 62.503 63.100 -0.586 0.000 0.771 119 P CB 0.623 31.813 31.700 -0.850 0.000 0.864 120 S N 3.651 118.848 115.700 -0.837 0.000 2.608 120 S HA 0.245 4.717 4.470 0.002 0.000 0.261 120 S C -1.675 172.510 174.600 -0.693 0.000 1.314 120 S CA -0.916 56.645 58.200 -1.064 0.000 0.992 120 S CB -0.153 62.611 63.200 -0.726 0.000 0.935 120 S HN 0.236 nan 8.310 nan 0.000 0.564 121 P HA -0.144 nan 4.420 nan 0.000 0.218 121 P C 1.718 178.825 177.300 -0.323 0.000 1.148 121 P CA 1.185 64.032 63.100 -0.422 0.000 0.822 121 P CB -0.001 31.584 31.700 -0.191 0.000 0.784 122 Q N -0.130 119.511 119.800 -0.265 0.000 2.020 122 Q HA -0.266 4.076 4.340 0.002 0.000 0.202 122 Q C 2.375 178.221 176.000 -0.258 0.000 0.982 122 Q CA 1.668 57.347 55.803 -0.206 0.000 0.838 122 Q CB -0.258 28.389 28.738 -0.151 0.000 0.899 122 Q HN -0.087 nan 8.270 nan 0.000 0.423 123 R N 0.474 120.752 120.500 -0.370 0.000 2.083 123 R HA -0.113 4.229 4.340 0.002 0.000 0.237 123 R C 2.220 178.309 176.300 -0.351 0.000 1.137 123 R CA 1.602 57.450 56.100 -0.421 0.000 0.951 123 R CB -0.715 29.157 30.300 -0.714 0.000 0.851 123 R HN 0.392 nan 8.270 nan 0.000 0.434 124 L N 0.417 121.403 121.223 -0.395 0.000 2.131 124 L HA -0.131 4.211 4.340 0.002 0.000 0.210 124 L C 2.278 179.023 176.870 -0.209 0.000 1.092 124 L CA 1.194 55.844 54.840 -0.318 0.000 0.759 124 L CB -0.442 41.377 42.059 -0.401 0.000 0.903 124 L HN 0.260 nan 8.230 nan 0.000 0.435 125 E N -0.287 119.792 120.200 -0.202 0.000 2.107 125 E HA -0.118 4.234 4.350 0.002 0.000 0.191 125 E C 2.387 178.922 176.600 -0.108 0.000 0.982 125 E CA 1.119 57.436 56.400 -0.139 0.000 0.809 125 E CB -0.063 29.560 29.700 -0.128 0.000 0.756 125 E HN 0.364 nan 8.360 nan 0.000 0.459 126 S N 0.948 116.576 115.700 -0.120 0.000 2.383 126 S HA -0.052 4.420 4.470 0.002 0.000 0.227 126 S C 2.134 176.693 174.600 -0.069 0.000 1.026 126 S CA 0.630 58.777 58.200 -0.089 0.000 0.981 126 S CB -0.128 63.014 63.200 -0.097 0.000 0.818 126 S HN 0.206 nan 8.310 nan 0.000 0.472 127 I N 1.037 121.559 120.570 -0.079 0.000 2.252 127 I HA -0.136 4.035 4.170 0.002 0.000 0.245 127 I C 2.762 178.859 176.117 -0.033 0.000 1.102 127 I CA 1.058 62.333 61.300 -0.042 0.000 1.385 127 I CB -0.274 37.711 38.000 -0.025 0.000 1.064 127 I HN 0.185 nan 8.210 nan 0.000 0.414 128 R N 0.750 121.221 120.500 -0.048 0.000 2.115 128 R HA -0.146 4.196 4.340 0.002 0.000 0.230 128 R C 2.284 178.563 176.300 -0.034 0.000 1.111 128 R CA 1.231 57.308 56.100 -0.038 0.000 0.976 128 R CB -0.072 30.199 30.300 -0.050 0.000 0.870 128 R HN 0.217 nan 8.270 nan 0.000 0.445 129 L N 1.493 122.692 121.223 -0.041 0.000 2.109 129 L HA -0.121 4.220 4.340 0.002 0.000 0.207 129 L C 2.449 179.304 176.870 -0.026 0.000 1.086 129 L CA 1.666 56.486 54.840 -0.034 0.000 0.760 129 L CB -0.469 41.566 42.059 -0.040 0.000 0.910 129 L HN 0.091 nan 8.230 nan 0.000 0.437 130 K N -1.093 119.292 120.400 -0.025 0.000 2.002 130 K HA -0.199 4.123 4.320 0.002 0.000 0.209 130 K C 1.911 178.502 176.600 -0.014 0.000 1.048 130 K CA 1.332 57.609 56.287 -0.017 0.000 0.930 130 K CB -0.030 32.461 32.500 -0.014 0.000 0.714 130 K HN 0.253 nan 8.250 nan 0.000 0.438 131 Q N 0.482 120.274 119.800 -0.013 0.000 2.369 131 Q HA -0.083 4.258 4.340 0.002 0.000 0.206 131 Q C 0.806 176.799 176.000 -0.012 0.000 0.963 131 Q CA 1.034 56.830 55.803 -0.011 0.000 0.894 131 Q CB 0.270 29.003 28.738 -0.010 0.000 0.965 131 Q HN 0.482 nan 8.270 nan 0.000 0.475 132 E N -0.264 119.928 120.200 -0.014 0.000 2.444 132 E HA 0.029 4.381 4.350 0.002 0.000 0.191 132 E C 0.606 177.198 176.600 -0.013 0.000 1.041 132 E CA -0.074 56.318 56.400 -0.014 0.000 0.883 132 E CB 0.544 30.234 29.700 -0.017 0.000 1.024 132 E HN 0.085 nan 8.360 nan 0.000 0.470 133 Q N 0.101 119.894 119.800 -0.012 0.000 1.936 133 Q HA 0.141 4.482 4.340 0.002 0.000 0.196 133 Q C -0.719 175.276 176.000 -0.009 0.000 0.792 133 Q CA 0.093 55.889 55.803 -0.011 0.000 0.972 133 Q CB 0.975 29.705 28.738 -0.013 0.000 1.235 133 Q HN -0.015 nan 8.270 nan 0.000 0.419 169 P HA 0.379 nan 4.420 nan 0.000 0.271 169 P C -2.362 174.894 177.300 -0.074 0.000 1.218 169 P CA -1.029 62.044 63.100 -0.045 0.000 0.780 169 P CB 0.539 32.236 31.700 -0.005 0.000 0.901 170 P HA -0.081 nan 4.420 nan 0.000 0.218 170 P C -0.497 176.674 177.300 -0.215 0.000 1.149 170 P CA 1.278 64.202 63.100 -0.293 0.000 0.817 170 P CB 0.057 31.409 31.700 -0.579 0.000 0.785 171 Y N -1.311 118.975 120.300 -0.022 0.000 2.499 171 Y HA 0.408 4.960 4.550 0.002 0.000 0.347 171 Y C 0.032 175.958 175.900 0.044 0.000 0.987 171 Y CA -1.453 56.648 58.100 0.002 0.000 1.044 171 Y CB 1.884 40.397 38.460 0.088 0.000 1.245 171 Y HN -0.315 nan 8.280 nan 0.000 0.461 172 D N 1.769 122.298 120.400 0.215 0.000 2.505 172 D HA 0.312 4.954 4.640 0.002 0.000 0.249 172 D C -0.896 175.523 176.300 0.200 0.000 1.082 172 D CA -0.425 53.673 54.000 0.163 0.000 0.839 172 D CB 2.858 43.719 40.800 0.102 0.000 1.317 172 D HN 0.144 nan 8.370 nan 0.000 0.497 173 V N 2.400 122.446 119.914 0.221 0.000 2.508 173 V HA 0.296 4.417 4.120 0.002 0.000 0.281 173 V C 0.704 177.022 176.094 0.372 0.000 1.041 173 V CA -0.213 62.258 62.300 0.286 0.000 1.016 173 V CB 0.957 32.896 31.823 0.194 0.000 0.984 173 V HN 0.412 nan 8.190 nan 0.000 0.478 174 V N 3.676 123.818 119.914 0.380 0.000 3.141 174 V HA 0.773 4.894 4.120 0.002 0.000 0.312 174 V C -2.914 173.192 176.094 0.021 0.000 1.157 174 V CA -2.896 59.556 62.300 0.252 0.000 1.041 174 V CB 2.105 34.066 31.823 0.231 0.000 1.071 174 V HN 0.607 nan 8.190 nan 0.000 0.441 175 P HA 0.318 nan 4.420 nan 0.000 0.272 175 P C -0.073 177.154 177.300 -0.122 0.000 1.230 175 P CA 0.236 62.978 63.100 -0.597 0.000 0.788 175 P CB 0.479 31.755 31.700 -0.706 0.000 0.949 179 P HA 0.056 nan 4.420 nan 0.000 0.271 179 P C -0.302 176.983 177.300 -0.026 0.000 1.220 179 P CA -0.360 62.721 63.100 -0.032 0.000 0.768 179 P CB 0.718 32.400 31.700 -0.029 0.000 0.848 180 V N 5.109 125.025 119.914 0.003 0.000 2.508 180 V HA 0.154 4.275 4.120 0.002 0.000 0.281 180 V C 0.429 176.564 176.094 0.069 0.000 1.041 180 V CA 0.114 62.424 62.300 0.018 0.000 1.016 180 V CB 1.103 32.950 31.823 0.042 0.000 0.984 180 V HN 0.253 nan 8.190 nan 0.000 0.478 181 V N 6.560 126.508 119.914 0.057 0.000 2.638 181 V HA 0.463 4.585 4.120 0.002 0.000 0.306 181 V C -0.284 175.857 176.094 0.079 0.000 1.052 181 V CA -0.590 61.766 62.300 0.093 0.000 0.885 181 V CB 1.944 33.807 31.823 0.066 0.000 0.999 181 V HN 0.626 nan 8.190 nan 0.000 0.424 182 L N 5.548 126.834 121.223 0.106 0.000 2.307 182 L HA 0.808 5.150 4.340 0.002 0.000 0.282 182 L C -0.363 176.548 176.870 0.068 0.000 1.051 182 L CA -0.802 54.061 54.840 0.038 0.000 0.804 182 L CB 1.696 43.706 42.059 -0.082 0.000 1.197 182 L HN 0.588 nan 8.230 nan 0.000 0.431 183 V N -0.470 119.486 119.914 0.071 0.000 2.789 183 V HA 1.043 5.164 4.120 0.002 0.000 0.311 183 V C 0.037 176.209 176.094 0.130 0.000 1.073 183 V CA -0.093 62.253 62.300 0.078 0.000 0.921 183 V CB 1.123 32.968 31.823 0.036 0.000 1.009 183 V HN 1.057 nan 8.190 nan 0.000 0.426 184 G N 4.405 113.287 108.800 0.137 0.000 2.712 184 G HA2 -0.034 3.928 3.960 0.002 0.000 0.683 184 G HA3 -0.034 3.928 3.960 0.002 0.000 0.683 184 G C -1.872 173.123 174.900 0.159 0.000 1.320 184 G CA -0.099 45.136 45.100 0.224 0.000 0.847 184 G HN 0.804 nan 8.290 nan 0.000 0.553 185 P HA 0.084 nan 4.420 nan 0.000 0.225 185 P C 1.001 178.499 177.300 0.329 0.000 1.156 185 P CA 1.904 65.178 63.100 0.289 0.000 0.787 185 P CB 0.497 32.336 31.700 0.231 0.000 0.802 186 S N -1.679 114.151 115.700 0.216 0.000 3.331 186 S HA 0.443 4.914 4.470 0.002 0.000 0.316 186 S C -0.863 173.832 174.600 0.158 0.000 1.104 186 S CA -0.766 57.545 58.200 0.185 0.000 0.977 186 S CB -0.166 63.112 63.200 0.130 0.000 1.370 186 S HN -0.132 nan 8.310 nan 0.000 0.731 187 L N 2.286 123.601 121.223 0.152 0.000 2.380 187 L HA 0.364 4.706 4.340 0.002 0.000 0.273 187 L C 0.140 177.188 176.870 0.296 0.000 1.138 187 L CA -0.213 54.759 54.840 0.220 0.000 0.832 187 L CB 0.520 42.731 42.059 0.253 0.000 1.124 187 L HN 0.576 nan 8.230 nan 0.000 0.454 188 K N 1.450 121.974 120.400 0.206 0.000 2.219 188 K HA 0.343 4.664 4.320 0.002 0.000 0.258 188 K C 0.964 177.609 176.600 0.075 0.000 1.008 188 K CA 0.583 56.957 56.287 0.146 0.000 0.928 188 K CB 0.640 33.206 32.500 0.110 0.000 0.983 188 K HN 0.849 nan 8.250 nan 0.000 0.484 189 G N 0.562 109.341 108.800 -0.035 0.000 2.213 189 G HA2 -0.248 3.714 3.960 0.002 0.000 0.226 189 G HA3 -0.248 3.714 3.960 0.002 0.000 0.226 189 G C -0.640 173.969 174.900 -0.486 0.000 0.992 189 G CA -0.295 44.643 45.100 -0.270 0.000 0.632 189 G HN 0.498 nan 8.290 nan 0.000 0.511 190 Y N 0.566 120.876 120.300 0.016 0.000 2.446 190 Y HA 0.582 5.134 4.550 0.003 0.000 0.338 190 Y C 1.517 177.437 175.900 0.033 0.000 1.055 190 Y CA -0.463 57.649 58.100 0.021 0.000 1.101 190 Y CB 1.199 39.674 38.460 0.025 0.000 1.221 190 Y HN 0.098 nan 8.280 nan 0.000 0.460 191 E N 0.737 121.042 120.200 0.175 0.000 2.070 191 E HA -0.204 4.147 4.350 0.002 0.000 0.197 191 E C 1.820 178.478 176.600 0.097 0.000 1.004 191 E CA 1.875 58.341 56.400 0.110 0.000 0.805 191 E CB -0.084 29.669 29.700 0.090 0.000 0.744 191 E HN 0.522 nan 8.360 nan 0.000 0.451 192 V N 1.019 120.995 119.914 0.103 0.000 2.261 192 V HA -0.268 3.853 4.120 0.002 0.000 0.246 192 V C 2.334 178.470 176.094 0.070 0.000 1.047 192 V CA 2.262 64.603 62.300 0.068 0.000 1.015 192 V CB -0.748 31.105 31.823 0.049 0.000 0.642 192 V HN 0.337 nan 8.190 nan 0.000 0.446 193 T N -0.938 113.678 114.554 0.102 0.000 2.737 193 T HA -0.072 4.279 4.350 0.002 0.000 0.265 193 T C 0.798 175.548 174.700 0.082 0.000 1.038 193 T CA 0.922 63.080 62.100 0.097 0.000 1.144 193 T CB -0.278 68.671 68.868 0.135 0.000 0.866 193 T HN 0.454 nan 8.240 nan 0.000 0.434 198 K N 1.694 122.113 120.400 0.032 0.000 2.063 198 K HA -0.052 4.269 4.320 0.002 0.000 0.208 198 K C 1.906 178.585 176.600 0.131 0.000 1.048 198 K CA 1.496 57.901 56.287 0.195 0.000 0.928 198 K CB -0.037 32.560 32.500 0.161 0.000 0.713 198 K HN 0.215 nan 8.250 nan 0.000 0.442 199 A N 1.205 124.055 122.820 0.050 0.000 1.933 199 A HA -0.128 4.193 4.320 0.002 0.000 0.218 199 A C 2.099 179.727 177.584 0.074 0.000 1.175 199 A CA 1.274 53.345 52.037 0.056 0.000 0.628 199 A CB -0.509 18.498 19.000 0.012 0.000 0.814 199 A HN 0.325 nan 8.150 nan 0.000 0.444 200 L N -2.048 119.157 121.223 -0.030 0.000 2.056 200 L HA -0.117 4.224 4.340 0.002 0.000 0.207 200 L C 2.504 179.452 176.870 0.130 0.000 1.078 200 L CA 1.212 56.042 54.840 -0.016 0.000 0.749 200 L CB -0.548 41.385 42.059 -0.209 0.000 0.901 200 L HN 0.450 nan 8.230 nan 0.000 0.433 201 F N 0.350 120.384 119.950 0.140 0.000 2.134 201 F HA -0.265 4.264 4.527 0.003 0.000 0.299 201 F C 2.392 178.273 175.800 0.135 0.000 1.097 201 F CA 0.841 58.915 58.000 0.125 0.000 1.264 201 F CB -0.262 38.788 39.000 0.083 0.000 1.001 201 F HN 0.161 nan 8.300 nan 0.000 0.479 202 D N 0.088 120.679 120.400 0.319 0.000 2.117 202 D HA -0.205 4.437 4.640 0.002 0.000 0.197 202 D C 1.898 178.334 176.300 0.226 0.000 0.987 202 D CA 1.154 55.287 54.000 0.222 0.000 0.829 202 D CB -0.750 40.150 40.800 0.166 0.000 0.961 202 D HN 0.218 nan 8.370 nan 0.000 0.460 203 F N 1.599 121.629 119.950 0.133 0.000 2.095 203 F HA -0.166 4.363 4.527 0.003 0.000 0.298 203 F C 2.140 178.052 175.800 0.187 0.000 1.104 203 F CA 1.246 59.328 58.000 0.137 0.000 1.232 203 F CB -0.436 38.621 39.000 0.094 0.000 0.987 203 F HN -0.122 nan 8.300 nan 0.000 0.475 204 L N 0.173 121.494 121.223 0.163 0.000 2.042 204 L HA -0.256 4.085 4.340 0.002 0.000 0.210 204 L C 2.482 179.422 176.870 0.117 0.000 1.076 204 L CA 1.764 56.711 54.840 0.178 0.000 0.749 204 L CB -0.788 41.478 42.059 0.344 0.000 0.893 204 L HN 0.117 nan 8.230 nan 0.000 0.432 205 K N -1.061 119.410 120.400 0.119 0.000 2.063 205 K HA -0.248 4.073 4.320 0.002 0.000 0.208 205 K C 2.137 178.752 176.600 0.026 0.000 1.048 205 K CA 1.660 57.998 56.287 0.086 0.000 0.928 205 K CB -0.221 32.338 32.500 0.098 0.000 0.713 205 K HN 0.290 nan 8.250 nan 0.000 0.442 206 H N 0.442 119.440 119.070 -0.119 0.000 2.317 206 H HA -0.009 4.548 4.556 0.002 0.000 0.304 206 H C 2.063 177.209 175.328 -0.304 0.000 1.067 206 H CA 1.659 57.601 56.048 -0.177 0.000 1.352 206 H CB 0.116 29.783 29.762 -0.158 0.000 1.398 206 H HN -0.097 nan 8.280 nan 0.000 0.510 207 R N -0.157 119.953 120.500 -0.650 0.000 2.096 207 R HA -0.050 4.292 4.340 0.002 0.000 0.235 207 R C 0.814 176.578 176.300 -0.893 0.000 1.127 207 R CA 1.752 57.302 56.100 -0.918 0.000 0.968 207 R CB -0.646 28.861 30.300 -1.323 0.000 0.861 207 R HN 0.415 nan 8.270 nan 0.000 0.440 208 F N -0.042 119.714 119.950 -0.325 0.000 2.668 208 F HA 0.256 4.784 4.527 0.002 0.000 0.301 208 F C -0.005 175.665 175.800 -0.216 0.000 1.106 208 F CA -0.929 56.915 58.000 -0.260 0.000 1.289 208 F CB 0.012 38.904 39.000 -0.181 0.000 1.006 208 F HN -0.054 nan 8.300 nan 0.000 0.535 209 D N 0.544 120.886 120.400 -0.098 0.000 2.583 209 D HA 0.262 4.904 4.640 0.002 0.000 0.232 209 D C 1.342 177.597 176.300 -0.075 0.000 1.128 209 D CA 2.105 56.063 54.000 -0.070 0.000 0.859 209 D CB 0.706 41.444 40.800 -0.103 0.000 1.169 209 D HN 0.486 nan 8.370 nan 0.000 0.481 210 G N 4.091 112.871 108.800 -0.033 0.000 2.299 210 G HA2 -0.324 3.637 3.960 0.002 0.000 0.237 210 G HA3 -0.324 3.637 3.960 0.002 0.000 0.237 210 G C 1.155 176.045 174.900 -0.016 0.000 1.027 210 G CA 0.340 45.422 45.100 -0.030 0.000 0.619 210 G HN 0.580 nan 8.290 nan 0.000 0.513 211 R N -0.374 120.098 120.500 -0.047 0.000 2.543 211 R HA 0.602 4.944 4.340 0.002 0.000 0.323 211 R C 0.110 176.456 176.300 0.075 0.000 1.002 211 R CA 0.070 56.134 56.100 -0.060 0.000 1.106 211 R CB 0.767 30.765 30.300 -0.502 0.000 1.280 211 R HN 0.459 nan 8.270 nan 0.000 0.549 212 I N -0.086 120.529 120.570 0.074 0.000 2.686 212 I HA 0.264 4.436 4.170 0.002 0.000 0.295 212 I C -1.160 174.997 176.117 0.067 0.000 1.114 212 I CA -0.546 60.801 61.300 0.079 0.000 1.038 212 I CB 2.513 40.557 38.000 0.074 0.000 1.238 212 I HN -0.148 nan 8.210 nan 0.000 0.420 213 S N 7.586 123.324 115.700 0.063 0.000 2.622 213 S HA 0.552 5.024 4.470 0.002 0.000 0.283 213 S C -0.443 174.171 174.600 0.024 0.000 1.197 213 S CA -0.414 57.811 58.200 0.042 0.000 1.146 213 S CB 0.334 63.561 63.200 0.045 0.000 1.007 213 S HN 0.336 nan 8.310 nan 0.000 0.478 214 I N 2.635 123.209 120.570 0.008 0.000 2.331 214 I HA 0.417 4.588 4.170 0.002 0.000 0.292 214 I C 0.470 176.547 176.117 -0.066 0.000 0.998 214 I CA -0.077 61.204 61.300 -0.032 0.000 1.267 214 I CB 1.617 39.594 38.000 -0.038 0.000 1.386 214 I HN 0.371 nan 8.210 nan 0.000 0.476 215 T N 5.390 119.890 114.554 -0.090 0.000 2.909 215 T HA 0.463 4.815 4.350 0.002 0.000 0.299 215 T C -0.690 173.940 174.700 -0.117 0.000 1.073 215 T CA -0.702 61.347 62.100 -0.084 0.000 0.999 215 T CB 1.589 70.435 68.868 -0.037 0.000 1.098 215 T HN 0.544 nan 8.240 nan 0.000 0.477 216 R N 2.338 122.776 120.500 -0.102 0.000 2.357 216 R HA 0.670 5.012 4.340 0.002 0.000 0.296 216 R C -1.459 174.812 176.300 -0.047 0.000 1.052 216 R CA -0.272 55.770 56.100 -0.096 0.000 0.988 216 R CB 0.714 30.963 30.300 -0.085 0.000 1.025 216 R HN 0.400 nan 8.270 nan 0.000 0.469 217 V N 4.901 124.797 119.914 -0.031 0.000 2.419 217 V HA 0.189 4.310 4.120 0.002 0.000 0.287 217 V C 0.800 176.895 176.094 0.001 0.000 1.017 217 V CA -0.233 62.063 62.300 -0.007 0.000 0.844 217 V CB 1.271 33.098 31.823 0.007 0.000 1.011 217 V HN 1.095 nan 8.190 nan 0.000 0.429 218 T N 1.021 115.575 114.554 -0.000 0.000 3.054 218 T HA 0.239 4.591 4.350 0.002 0.000 0.259 218 T C 0.990 175.695 174.700 0.008 0.000 1.092 218 T CA 0.644 62.745 62.100 0.002 0.000 1.121 218 T CB 0.288 69.154 68.868 -0.003 0.000 0.912 218 T HN 0.791 nan 8.240 nan 0.000 0.489 219 A N 1.973 124.800 122.820 0.011 0.000 2.466 219 A HA 0.318 4.640 4.320 0.002 0.000 0.238 219 A C 0.281 177.877 177.584 0.020 0.000 1.074 219 A CA -0.340 51.705 52.037 0.014 0.000 0.774 219 A CB -0.139 18.871 19.000 0.017 0.000 1.015 219 A HN 0.329 nan 8.150 nan 0.000 0.498 220 D N 2.065 122.476 120.400 0.019 0.000 2.435 220 D HA 0.231 4.872 4.640 0.002 0.000 0.230 220 D C 0.998 177.315 176.300 0.027 0.000 1.215 220 D CA 0.022 54.035 54.000 0.023 0.000 0.947 220 D CB -0.125 40.686 40.800 0.019 0.000 1.048 220 D HN 0.443 nan 8.370 nan 0.000 0.512 221 L N 2.258 123.501 121.223 0.033 0.000 2.265 221 L HA -0.182 4.160 4.340 0.002 0.000 0.215 221 L C 2.418 179.311 176.870 0.038 0.000 1.117 221 L CA 1.003 55.866 54.840 0.040 0.000 0.782 221 L CB -0.467 41.620 42.059 0.046 0.000 0.914 221 L HN 0.363 nan 8.230 nan 0.000 0.441 222 S N 0.169 115.889 115.700 0.034 0.000 2.442 222 S HA -0.125 4.346 4.470 0.002 0.000 0.236 222 S C 1.683 176.298 174.600 0.024 0.000 1.007 222 S CA 0.792 59.009 58.200 0.029 0.000 0.965 222 S CB -0.501 62.715 63.200 0.025 0.000 0.773 222 S HN 0.499 nan 8.310 nan 0.000 0.504 223 L N 1.283 122.519 121.223 0.023 0.000 2.599 223 L HA 0.344 4.686 4.340 0.002 0.000 0.230 223 L C 1.318 178.201 176.870 0.022 0.000 1.141 223 L CA -0.078 54.773 54.840 0.019 0.000 0.877 223 L CB -0.804 41.265 42.059 0.016 0.000 1.009 223 L HN 0.335 nan 8.230 nan 0.000 0.447 224 A N 1.616 124.454 122.820 0.030 0.000 2.462 224 A HA 0.289 4.610 4.320 0.002 0.000 0.243 224 A C 0.590 178.194 177.584 0.034 0.000 1.076 224 A CA -0.338 51.721 52.037 0.037 0.000 0.773 224 A CB 0.305 19.338 19.000 0.055 0.000 1.010 224 A HN 0.248 nan 8.150 nan 0.000 0.493 247 I N 2.544 123.116 120.570 0.003 0.000 2.676 247 I HA 0.087 4.259 4.170 0.002 0.000 0.259 247 I C 2.392 178.511 176.117 0.003 0.000 1.194 247 I CA 1.188 62.491 61.300 0.004 0.000 1.473 247 I CB -0.316 37.685 38.000 0.002 0.000 1.096 247 I HN 0.510 nan 8.210 nan 0.000 0.443 248 A N 0.143 122.964 122.820 0.001 0.000 1.970 248 A HA -0.148 4.173 4.320 0.002 0.000 0.216 248 A C 2.332 179.918 177.584 0.003 0.000 1.170 248 A CA 1.017 53.054 52.037 -0.001 0.000 0.645 248 A CB -0.327 18.671 19.000 -0.003 0.000 0.816 248 A HN 0.362 nan 8.150 nan 0.000 0.447 249 E N 0.064 120.267 120.200 0.005 0.000 2.107 249 E HA -0.103 4.249 4.350 0.002 0.000 0.191 249 E C 1.945 178.553 176.600 0.013 0.000 0.982 249 E CA 1.328 57.733 56.400 0.008 0.000 0.809 249 E CB -0.017 29.688 29.700 0.007 0.000 0.756 249 E HN 0.367 nan 8.360 nan 0.000 0.459 250 V N 1.127 121.050 119.914 0.015 0.000 2.307 250 V HA -0.265 3.857 4.120 0.002 0.000 0.245 250 V C 2.388 178.498 176.094 0.027 0.000 1.045 250 V CA 1.795 64.108 62.300 0.022 0.000 1.024 250 V CB -0.501 31.335 31.823 0.022 0.000 0.651 250 V HN 0.261 nan 8.190 nan 0.000 0.449 251 Q N -0.425 119.385 119.800 0.016 0.000 2.124 251 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 251 Q C 2.543 178.550 176.000 0.011 0.000 0.977 251 Q CA 1.810 57.619 55.803 0.010 0.000 0.850 251 Q CB -0.284 28.450 28.738 -0.007 0.000 0.901 251 Q HN 0.612 nan 8.270 nan 0.000 0.429 252 S N 0.141 115.848 115.700 0.011 0.000 2.383 252 S HA -0.156 4.315 4.470 0.002 0.000 0.227 252 S C 1.712 176.330 174.600 0.030 0.000 1.026 252 S CA 0.922 59.130 58.200 0.013 0.000 0.981 252 S CB 0.017 63.221 63.200 0.008 0.000 0.818 252 S HN 0.269 nan 8.310 nan 0.000 0.472 253 E N 1.002 121.223 120.200 0.036 0.000 2.107 253 E HA -0.026 4.326 4.350 0.002 0.000 0.191 253 E C 2.140 178.789 176.600 0.082 0.000 0.982 253 E CA 0.614 57.043 56.400 0.048 0.000 0.809 253 E CB -0.308 29.415 29.700 0.039 0.000 0.756 253 E HN 0.479 nan 8.360 nan 0.000 0.459 254 I N 1.475 122.102 120.570 0.095 0.000 2.163 254 I HA -0.244 3.928 4.170 0.002 0.000 0.243 254 I C 2.100 178.366 176.117 0.248 0.000 1.085 254 I CA 1.346 62.749 61.300 0.172 0.000 1.347 254 I CB -1.002 37.081 38.000 0.140 0.000 1.044 254 I HN 0.164 nan 8.210 nan 0.000 0.408 255 E N 0.083 120.351 120.200 0.115 0.000 2.153 255 E HA -0.227 4.125 4.350 0.002 0.000 0.194 255 E C 2.330 179.014 176.600 0.140 0.000 0.988 255 E CA 0.760 57.208 56.400 0.081 0.000 0.811 255 E CB -0.141 29.555 29.700 -0.008 0.000 0.746 255 E HN 0.358 nan 8.360 nan 0.000 0.466 256 R N 0.805 121.369 120.500 0.107 0.000 2.075 256 R HA -0.116 4.226 4.340 0.002 0.000 0.232 256 R C 2.248 178.610 176.300 0.103 0.000 1.126 256 R CA 1.053 57.203 56.100 0.085 0.000 0.963 256 R CB -0.123 30.210 30.300 0.055 0.000 0.858 256 R HN 0.145 nan 8.270 nan 0.000 0.435 257 I N -0.003 120.641 120.570 0.122 0.000 2.252 257 I HA -0.265 3.907 4.170 0.002 0.000 0.245 257 I C 1.829 177.993 176.117 0.079 0.000 1.102 257 I CA 1.165 62.514 61.300 0.081 0.000 1.385 257 I CB -0.238 37.797 38.000 0.059 0.000 1.064 257 I HN 0.116 nan 8.210 nan 0.000 0.414 258 F N 1.026 120.989 119.950 0.023 0.000 2.134 258 F HA -0.222 4.307 4.527 0.002 0.000 0.299 258 F C 2.650 178.459 175.800 0.014 0.000 1.097 258 F CA 1.502 59.516 58.000 0.024 0.000 1.264 258 F CB -0.276 38.736 39.000 0.021 0.000 1.001 258 F HN 0.013 nan 8.300 nan 0.000 0.479 259 E N 0.296 120.619 120.200 0.206 0.000 2.077 259 E HA -0.184 4.167 4.350 0.002 0.000 0.193 259 E C 2.483 179.124 176.600 0.068 0.000 0.989 259 E CA 0.960 57.427 56.400 0.111 0.000 0.800 259 E CB -0.633 29.115 29.700 0.080 0.000 0.746 259 E HN 0.381 nan 8.360 nan 0.000 0.452 260 L N 0.127 121.385 121.223 0.058 0.000 2.083 260 L HA -0.173 4.168 4.340 0.002 0.000 0.209 260 L C 2.347 179.234 176.870 0.029 0.000 1.083 260 L CA 1.172 56.036 54.840 0.039 0.000 0.752 260 L CB -0.373 41.705 42.059 0.032 0.000 0.899 260 L HN 0.064 nan 8.230 nan 0.000 0.433 261 A N -1.101 121.727 122.820 0.013 0.000 2.119 261 A HA -0.133 4.188 4.320 0.002 0.000 0.216 261 A C 2.260 179.828 177.584 -0.027 0.000 1.152 261 A CA 0.779 52.808 52.037 -0.014 0.000 0.708 261 A CB -0.238 18.721 19.000 -0.068 0.000 0.805 261 A HN 0.115 nan 8.150 nan 0.000 0.460 262 K N 1.104 121.503 120.400 -0.002 0.000 2.074 262 K HA -0.158 4.163 4.320 0.002 0.000 0.209 262 K C 2.105 178.675 176.600 -0.050 0.000 1.048 262 K CA 1.915 58.192 56.287 -0.017 0.000 0.926 262 K CB -0.450 32.060 32.500 0.017 0.000 0.713 262 K HN 0.625 nan 8.250 nan 0.000 0.444 263 S N 0.497 116.185 115.700 -0.019 0.000 2.603 263 S HA 0.004 4.476 4.470 0.002 0.000 0.229 263 S C 1.067 175.653 174.600 -0.024 0.000 0.972 263 S CA 0.518 58.712 58.200 -0.010 0.000 0.935 263 S CB -0.448 62.771 63.200 0.032 0.000 0.769 263 S HN 0.406 nan 8.310 nan 0.000 0.536 264 L N -1.105 120.076 121.223 -0.071 0.000 4.351 264 L HA -0.182 4.159 4.340 0.002 0.000 0.410 264 L C -0.134 176.758 176.870 0.036 0.000 1.150 264 L CA 0.228 54.982 54.840 -0.143 0.000 0.961 264 L CB -2.210 39.609 42.059 -0.400 0.000 2.130 264 L HN 0.464 nan 8.230 nan 0.000 0.787 265 Q N 0.648 120.530 119.800 0.137 0.000 2.312 265 Q HA 0.465 4.806 4.340 0.002 0.000 0.236 265 Q C 0.329 176.483 176.000 0.256 0.000 0.965 265 Q CA -0.496 55.480 55.803 0.288 0.000 0.894 265 Q CB 1.546 30.402 28.738 0.197 0.000 1.225 265 Q HN 0.294 nan 8.270 nan 0.000 0.478 266 L N 1.432 122.859 121.223 0.340 0.000 2.462 266 L HA 0.085 4.427 4.340 0.002 0.000 0.272 266 L C -0.243 176.697 176.870 0.116 0.000 1.166 266 L CA -0.211 54.757 54.840 0.213 0.000 0.880 266 L CB 0.372 42.480 42.059 0.081 0.000 1.142 266 L HN 0.205 nan 8.230 nan 0.000 0.473 267 V N 5.138 125.109 119.914 0.094 0.000 2.370 267 V HA 0.381 4.503 4.120 0.002 0.000 0.283 267 V C 0.004 176.125 176.094 0.045 0.000 1.023 267 V CA -0.547 61.786 62.300 0.055 0.000 0.857 267 V CB 1.884 33.726 31.823 0.032 0.000 0.985 267 V HN 0.409 nan 8.190 nan 0.000 0.443 268 V N 6.571 126.512 119.914 0.044 0.000 2.540 268 V HA 0.531 4.653 4.120 0.002 0.000 0.302 268 V C -0.333 175.780 176.094 0.032 0.000 1.035 268 V CA -0.554 61.789 62.300 0.072 0.000 0.873 268 V CB 1.884 33.782 31.823 0.126 0.000 0.992 268 V HN 0.631 nan 8.190 nan 0.000 0.428 269 L N 3.503 124.762 121.223 0.060 0.000 2.322 269 L HA 0.587 4.929 4.340 0.002 0.000 0.281 269 L C -0.564 176.322 176.870 0.028 0.000 1.014 269 L CA -0.485 54.363 54.840 0.014 0.000 0.815 269 L CB 1.959 44.038 42.059 0.033 0.000 1.247 269 L HN 0.560 nan 8.230 nan 0.000 0.421 270 D N 3.253 123.580 120.400 -0.121 0.000 2.505 270 D HA 0.341 4.982 4.640 0.002 0.000 0.242 270 D C -0.273 176.028 176.300 0.002 0.000 1.136 270 D CA -0.240 53.695 54.000 -0.108 0.000 0.954 270 D CB 1.227 41.739 40.800 -0.480 0.000 1.002 270 D HN 0.534 nan 8.370 nan 0.000 0.512 271 A N 3.415 126.278 122.820 0.072 0.000 2.391 271 A HA 0.259 4.580 4.320 0.002 0.000 0.316 271 A C 0.981 178.607 177.584 0.070 0.000 1.381 271 A CA -0.528 51.544 52.037 0.057 0.000 0.998 271 A CB 0.282 19.319 19.000 0.061 0.000 1.147 271 A HN 0.403 nan 8.150 nan 0.000 0.545 272 D N 1.349 121.779 120.400 0.049 0.000 2.149 272 D HA -0.196 4.446 4.640 0.002 0.000 0.194 272 D C 2.107 178.438 176.300 0.051 0.000 1.001 272 D CA 2.512 56.540 54.000 0.047 0.000 0.849 272 D CB -0.012 40.801 40.800 0.022 0.000 0.939 272 D HN 0.661 nan 8.370 nan 0.000 0.449 273 T N -1.772 112.809 114.554 0.046 0.000 3.081 273 T HA 0.043 4.395 4.350 0.002 0.000 0.255 273 T C 0.802 175.537 174.700 0.060 0.000 1.113 273 T CA -0.167 61.962 62.100 0.047 0.000 1.082 273 T CB -0.015 68.874 68.868 0.035 0.000 0.939 273 T HN -0.068 nan 8.240 nan 0.000 0.506 274 I N 3.763 124.373 120.570 0.067 0.000 2.329 274 I HA 0.297 4.468 4.170 0.002 0.000 0.295 274 I C 0.375 176.545 176.117 0.089 0.000 1.109 274 I CA -0.424 60.921 61.300 0.075 0.000 1.297 274 I CB -0.219 37.823 38.000 0.070 0.000 1.433 274 I HN 0.260 nan 8.210 nan 0.000 0.509 275 N N 4.091 122.851 118.700 0.100 0.000 2.184 275 N HA 0.051 4.792 4.740 0.002 0.000 0.206 275 N C -0.037 175.551 175.510 0.129 0.000 1.151 275 N CA 0.044 53.160 53.050 0.110 0.000 0.878 275 N CB 0.809 39.367 38.487 0.117 0.000 1.014 275 N HN 0.665 nan 8.380 nan 0.000 0.512 276 H N -0.765 118.306 119.070 0.002 0.000 3.029 276 H HA 0.243 4.800 4.556 0.002 0.000 0.358 276 H C -2.113 173.184 175.328 -0.051 0.000 1.129 276 H CA -1.080 54.947 56.048 -0.034 0.000 1.230 276 H CB 2.446 32.184 29.762 -0.040 0.000 1.827 276 H HN -0.238 nan 8.280 nan 0.000 0.530 277 P HA -0.217 nan 4.420 nan 0.000 0.216 277 P C 1.054 178.372 177.300 0.031 0.000 1.154 277 P CA 2.296 65.316 63.100 -0.135 0.000 0.865 277 P CB 0.027 31.477 31.700 -0.417 0.000 0.789 278 A N -0.391 122.578 122.820 0.248 0.000 2.024 278 A HA -0.273 4.048 4.320 0.002 0.000 0.220 278 A C 2.119 179.741 177.584 0.064 0.000 1.164 278 A CA 1.547 53.664 52.037 0.134 0.000 0.643 278 A CB -1.245 17.810 19.000 0.091 0.000 0.806 278 A HN 0.279 nan 8.150 nan 0.000 0.451 279 Q N -1.055 118.794 119.800 0.083 0.000 2.364 279 Q HA 0.074 4.416 4.340 0.002 0.000 0.207 279 Q C 1.299 177.323 176.000 0.040 0.000 0.970 279 Q CA 0.848 56.679 55.803 0.046 0.000 0.888 279 Q CB -0.081 28.690 28.738 0.056 0.000 0.951 279 Q HN 0.680 nan 8.270 nan 0.000 0.469 280 L N -1.461 119.786 121.223 0.040 0.000 2.781 280 L HA 0.272 4.613 4.340 0.002 0.000 0.245 280 L C 1.894 178.784 176.870 0.033 0.000 1.118 280 L CA -0.004 54.858 54.840 0.037 0.000 0.918 280 L CB 0.126 42.206 42.059 0.036 0.000 1.246 280 L HN 0.050 nan 8.230 nan 0.000 0.526 281 A N 1.436 124.270 122.820 0.023 0.000 2.076 281 A HA -0.201 4.121 4.320 0.002 0.000 0.220 281 A C 2.147 179.745 177.584 0.023 0.000 1.160 281 A CA 1.622 53.668 52.037 0.016 0.000 0.653 281 A CB -0.286 18.715 19.000 0.001 0.000 0.801 281 A HN 0.510 nan 8.150 nan 0.000 0.455 282 K N -0.188 120.228 120.400 0.026 0.000 2.356 282 K HA 0.035 4.357 4.320 0.002 0.000 0.195 282 K C 0.982 177.607 176.600 0.042 0.000 1.037 282 K CA 0.790 57.094 56.287 0.028 0.000 1.014 282 K CB -0.542 31.970 32.500 0.020 0.000 0.815 282 K HN 0.476 nan 8.250 nan 0.000 0.507 283 T N -0.150 114.436 114.554 0.052 0.000 2.729 283 T HA 0.070 4.421 4.350 0.002 0.000 0.298 283 T C 1.053 175.811 174.700 0.097 0.000 1.013 283 T CA -0.223 61.922 62.100 0.074 0.000 0.957 283 T CB 1.230 70.145 68.868 0.079 0.000 1.130 283 T HN 0.161 nan 8.240 nan 0.000 0.526 284 S N -0.654 115.131 115.700 0.142 0.000 2.575 284 S HA 0.253 4.724 4.470 0.002 0.000 0.237 284 S C 1.457 176.174 174.600 0.194 0.000 0.975 284 S CA -0.606 57.710 58.200 0.193 0.000 0.960 284 S CB -0.679 62.677 63.200 0.260 0.000 0.822 284 S HN 0.607 nan 8.310 nan 0.000 0.472 285 L N 0.840 122.136 121.223 0.120 0.000 2.240 285 L HA 0.275 4.617 4.340 0.002 0.000 0.211 285 L C 1.667 178.551 176.870 0.023 0.000 1.106 285 L CA 0.429 55.288 54.840 0.031 0.000 0.793 285 L CB -0.779 41.300 42.059 0.034 0.000 0.927 285 L HN 0.506 nan 8.230 nan 0.000 0.446 286 A N 0.150 123.024 122.820 0.090 0.000 2.511 286 A HA -0.152 4.170 4.320 0.002 0.000 0.297 286 A C -1.973 175.646 177.584 0.058 0.000 1.476 286 A CA -0.041 52.086 52.037 0.150 0.000 0.757 286 A CB -2.006 17.204 19.000 0.350 0.000 1.072 286 A HN 0.259 nan 8.150 nan 0.000 0.413 287 P HA 0.352 nan 4.420 nan 0.000 0.272 287 P C -0.007 177.268 177.300 -0.043 0.000 1.230 287 P CA -0.104 62.982 63.100 -0.022 0.000 0.788 287 P CB 0.716 32.416 31.700 0.000 0.000 0.949 288 I N 2.536 123.055 120.570 -0.085 0.000 2.291 288 I HA 0.135 4.307 4.170 0.002 0.000 0.292 288 I C 0.590 176.673 176.117 -0.057 0.000 1.064 288 I CA -0.578 60.662 61.300 -0.100 0.000 1.269 288 I CB 0.161 38.069 38.000 -0.153 0.000 1.418 288 I HN 0.085 nan 8.210 nan 0.000 0.485 289 I N 7.965 128.520 120.570 -0.026 0.000 2.396 289 I HA 0.140 4.311 4.170 0.002 0.000 0.289 289 I C 0.100 176.237 176.117 0.033 0.000 1.056 289 I CA -0.188 61.128 61.300 0.026 0.000 1.365 289 I CB 1.014 39.044 38.000 0.050 0.000 1.407 289 I HN 0.115 nan 8.210 nan 0.000 0.509 290 V N 7.750 127.673 119.914 0.014 0.000 2.334 290 V HA 0.237 4.359 4.120 0.002 0.000 0.281 290 V C -0.070 176.047 176.094 0.037 0.000 1.016 290 V CA -0.703 61.573 62.300 -0.040 0.000 0.832 290 V CB 1.636 33.396 31.823 -0.105 0.000 0.999 290 V HN 0.399 nan 8.190 nan 0.000 0.439 291 F N 6.330 126.134 119.950 -0.243 0.000 2.404 291 F HA 0.407 4.935 4.527 0.002 0.000 0.359 291 F C 0.202 175.818 175.800 -0.306 0.000 1.134 291 F CA -0.975 56.785 58.000 -0.400 0.000 1.160 291 F CB 1.066 39.474 39.000 -0.988 0.000 1.186 291 F HN 0.252 nan 8.300 nan 0.000 0.526 292 V N 7.830 127.776 119.914 0.053 0.000 2.313 292 V HA 0.158 4.280 4.120 0.002 0.000 0.252 292 V C 0.484 176.436 176.094 -0.238 0.000 1.112 292 V CA -0.479 61.741 62.300 -0.133 0.000 0.984 292 V CB -0.151 31.632 31.823 -0.067 0.000 1.157 292 V HN 0.569 nan 8.190 nan 0.000 0.493 293 K N 2.690 122.769 120.400 -0.534 0.000 2.090 293 K HA 0.699 5.020 4.320 0.002 0.000 0.250 293 K C -0.669 175.811 176.600 -0.201 0.000 1.004 293 K CA -0.518 55.442 56.287 -0.546 0.000 0.919 293 K CB 2.023 34.045 32.500 -0.796 0.000 1.045 293 K HN 0.376 nan 8.250 nan 0.000 0.471 294 V N 0.688 120.573 119.914 -0.049 0.000 2.914 294 V HA 0.035 4.156 4.120 0.002 0.000 0.314 294 V C 1.159 177.259 176.094 0.010 0.000 1.084 294 V CA -0.140 62.154 62.300 -0.009 0.000 0.963 294 V CB 1.861 33.692 31.823 0.013 0.000 1.025 294 V HN 0.979 nan 8.190 nan 0.000 0.432 295 S N 2.591 118.275 115.700 -0.028 0.000 2.381 295 S HA -0.117 4.354 4.470 0.002 0.000 0.230 295 S C 0.689 175.301 174.600 0.020 0.000 1.052 295 S CA 2.093 60.282 58.200 -0.020 0.000 1.068 295 S CB -0.039 63.141 63.200 -0.034 0.000 0.918 295 S HN 1.364 nan 8.310 nan 0.000 0.448 296 S N -2.269 113.427 115.700 -0.006 0.000 2.636 296 S HA 0.473 4.944 4.470 0.002 0.000 0.266 296 S C -2.871 171.592 174.600 -0.228 0.000 1.147 296 S CA -0.938 57.266 58.200 0.007 0.000 0.815 296 S CB 0.987 64.186 63.200 -0.000 0.000 1.119 296 S HN -0.030 nan 8.310 nan 0.000 0.470 297 P HA -0.021 nan 4.420 nan 0.000 0.215 297 P C 1.071 178.214 177.300 -0.261 0.000 1.153 297 P CA 1.440 64.290 63.100 -0.416 0.000 0.853 297 P CB -0.018 31.614 31.700 -0.114 0.000 0.788 298 K N -0.686 119.630 120.400 -0.139 0.000 2.057 298 K HA -0.087 4.235 4.320 0.002 0.000 0.207 298 K C 1.974 178.510 176.600 -0.107 0.000 1.049 298 K CA 1.165 57.393 56.287 -0.098 0.000 0.931 298 K CB -0.887 31.579 32.500 -0.058 0.000 0.714 298 K HN -0.018 nan 8.250 nan 0.000 0.440 299 V N 1.509 121.353 119.914 -0.115 0.000 2.343 299 V HA -0.224 3.898 4.120 0.002 0.000 0.247 299 V C 2.130 178.150 176.094 -0.123 0.000 1.051 299 V CA 1.384 63.624 62.300 -0.100 0.000 1.036 299 V CB -0.324 31.449 31.823 -0.084 0.000 0.654 299 V HN 0.270 nan 8.190 nan 0.000 0.451 300 L N 0.004 121.106 121.223 -0.202 0.000 2.083 300 L HA -0.215 4.127 4.340 0.002 0.000 0.209 300 L C 2.445 179.230 176.870 -0.141 0.000 1.083 300 L CA 2.228 56.945 54.840 -0.206 0.000 0.752 300 L CB -0.723 41.102 42.059 -0.390 0.000 0.899 300 L HN 0.399 nan 8.230 nan 0.000 0.433 301 Q N -1.204 118.512 119.800 -0.140 0.000 2.119 301 Q HA -0.195 4.146 4.340 0.002 0.000 0.201 301 Q C 2.071 178.033 176.000 -0.064 0.000 0.972 301 Q CA 1.212 56.959 55.803 -0.093 0.000 0.847 301 Q CB 0.033 28.721 28.738 -0.084 0.000 0.903 301 Q HN 0.369 nan 8.270 nan 0.000 0.433 302 R N 0.171 120.634 120.500 -0.062 0.000 2.115 302 R HA -0.032 4.309 4.340 0.002 0.000 0.226 302 R C 2.239 178.518 176.300 -0.035 0.000 1.100 302 R CA 0.747 56.821 56.100 -0.043 0.000 0.980 302 R CB -0.755 29.520 30.300 -0.041 0.000 0.875 302 R HN 0.362 nan 8.270 nan 0.000 0.445 303 L N 0.141 121.339 121.223 -0.042 0.000 2.056 303 L HA -0.064 4.277 4.340 0.002 0.000 0.207 303 L C 2.360 179.222 176.870 -0.014 0.000 1.078 303 L CA 1.098 55.922 54.840 -0.027 0.000 0.749 303 L CB -0.382 41.658 42.059 -0.032 0.000 0.901 303 L HN 0.047 nan 8.230 nan 0.000 0.433 304 I N -0.728 119.830 120.570 -0.021 0.000 2.315 304 I HA -0.243 3.928 4.170 0.002 0.000 0.248 304 I C 2.819 178.936 176.117 -0.000 0.000 1.117 304 I CA 0.844 62.141 61.300 -0.006 0.000 1.404 304 I CB -0.345 37.640 38.000 -0.025 0.000 1.071 304 I HN 0.271 nan 8.210 nan 0.000 0.419 305 R N 1.145 121.637 120.500 -0.012 0.000 2.115 305 R HA -0.122 4.220 4.340 0.002 0.000 0.226 305 R C 2.267 178.566 176.300 -0.002 0.000 1.100 305 R CA 1.779 57.874 56.100 -0.009 0.000 0.980 305 R CB -0.250 30.039 30.300 -0.017 0.000 0.875 305 R HN 0.419 nan 8.270 nan 0.000 0.445 306 S N -0.133 115.565 115.700 -0.003 0.000 2.603 306 S HA 0.052 4.524 4.470 0.002 0.000 0.229 306 S C 1.564 176.170 174.600 0.010 0.000 0.972 306 S CA 0.113 58.313 58.200 0.001 0.000 0.935 306 S CB 0.005 63.203 63.200 -0.003 0.000 0.769 306 S HN 0.198 nan 8.310 nan 0.000 0.536 307 R N 0.988 121.498 120.500 0.017 0.000 2.237 307 R HA 0.373 4.714 4.340 0.002 0.000 0.195 307 R C 1.302 177.622 176.300 0.032 0.000 0.956 307 R CA 0.816 56.934 56.100 0.030 0.000 1.029 307 R CB -0.199 30.129 30.300 0.046 0.000 0.972 307 R HN 0.585 nan 8.270 nan 0.000 0.493 308 G N 0.717 109.533 108.800 0.026 0.000 2.408 308 G HA2 -0.167 3.795 3.960 0.002 0.000 0.682 308 G HA3 -0.167 3.795 3.960 0.002 0.000 0.682 308 G C 0.090 175.006 174.900 0.027 0.000 1.303 308 G CA -0.510 44.605 45.100 0.024 0.000 0.966 308 G HN -0.141 nan 8.290 nan 0.000 0.560 309 K N 0.172 120.584 120.400 0.020 0.000 2.097 309 K HA -0.111 4.210 4.320 0.002 0.000 0.206 309 K C 3.035 179.651 176.600 0.026 0.000 1.049 309 K CA 2.172 58.466 56.287 0.013 0.000 0.933 309 K CB -0.847 31.656 32.500 0.006 0.000 0.717 309 K HN 0.911 nan 8.250 nan 0.000 0.442 310 S N 0.783 116.515 115.700 0.054 0.000 2.400 310 S HA -0.127 4.344 4.470 0.002 0.000 0.232 310 S C 1.166 175.875 174.600 0.181 0.000 1.025 310 S CA 0.673 58.934 58.200 0.101 0.000 0.993 310 S CB -0.045 63.215 63.200 0.099 0.000 0.808 310 S HN 0.152 nan 8.310 nan 0.000 0.478 314 H N 1.464 120.526 119.070 -0.013 0.000 2.505 314 H HA 0.121 4.679 4.556 0.002 0.000 0.260 314 H C 1.017 176.245 175.328 -0.165 0.000 1.168 314 H CA -0.107 55.892 56.048 -0.081 0.000 0.945 314 H CB 1.149 30.856 29.762 -0.092 0.000 1.800 314 H HN 0.112 nan 8.280 nan 0.000 0.586 315 L N 0.849 122.047 121.223 -0.042 0.000 2.017 315 L HA -0.115 4.227 4.340 0.002 0.000 0.208 315 L C 1.970 178.808 176.870 -0.055 0.000 1.073 315 L CA 1.860 56.666 54.840 -0.057 0.000 0.745 315 L CB -0.553 41.479 42.059 -0.046 0.000 0.894 315 L HN 0.084 nan 8.230 nan 0.000 0.432 316 T N -0.318 114.215 114.554 -0.034 0.000 2.652 316 T HA -0.194 4.157 4.350 0.002 0.000 0.267 316 T C 1.938 176.629 174.700 -0.015 0.000 1.039 316 T CA 2.247 64.336 62.100 -0.017 0.000 1.153 316 T CB -0.716 68.148 68.868 -0.006 0.000 0.863 316 T HN 0.420 nan 8.240 nan 0.000 0.428 317 V N -0.020 119.880 119.914 -0.023 0.000 2.515 317 V HA -0.072 4.050 4.120 0.002 0.000 0.250 317 V C 1.274 177.333 176.094 -0.058 0.000 1.058 317 V CA 0.944 63.228 62.300 -0.026 0.000 1.064 317 V CB -1.010 30.804 31.823 -0.014 0.000 0.675 317 V HN 0.431 nan 8.190 nan 0.000 0.461 322 Y N 2.069 122.408 120.300 0.065 0.000 2.145 322 Y HA -0.183 4.368 4.550 0.002 0.000 0.286 322 Y C 1.925 177.885 175.900 0.100 0.000 1.145 322 Y CA 2.608 60.764 58.100 0.092 0.000 1.148 322 Y CB -0.004 38.498 38.460 0.072 0.000 0.981 322 Y HN 0.363 nan 8.280 nan 0.000 0.507 323 D N 0.267 120.797 120.400 0.216 0.000 2.104 323 D HA -0.192 4.449 4.640 0.002 0.000 0.194 323 D C 2.058 178.381 176.300 0.039 0.000 0.994 323 D CA 1.484 55.554 54.000 0.117 0.000 0.830 323 D CB -0.218 40.665 40.800 0.139 0.000 0.959 323 D HN 0.340 nan 8.370 nan 0.000 0.452 324 K N 0.354 120.796 120.400 0.069 0.000 2.044 324 K HA -0.131 4.190 4.320 0.002 0.000 0.210 324 K C 2.423 179.070 176.600 0.079 0.000 1.049 324 K CA 0.605 56.955 56.287 0.105 0.000 0.927 324 K CB -0.522 32.071 32.500 0.155 0.000 0.713 324 K HN 0.251 nan 8.250 nan 0.000 0.443 325 L N 0.842 122.037 121.223 -0.046 0.000 2.017 325 L HA -0.165 4.176 4.340 0.002 0.000 0.208 325 L C 2.480 179.240 176.870 -0.184 0.000 1.073 325 L CA 1.070 55.753 54.840 -0.261 0.000 0.745 325 L CB -0.720 41.033 42.059 -0.509 0.000 0.894 325 L HN 0.030 nan 8.230 nan 0.000 0.432 326 V N -3.372 116.457 119.914 -0.141 0.000 2.913 326 V HA -0.212 3.909 4.120 0.002 0.000 0.260 326 V C 1.885 178.004 176.094 0.043 0.000 1.098 326 V CA 1.254 63.544 62.300 -0.017 0.000 1.121 326 V CB -0.692 31.040 31.823 -0.152 0.000 0.714 326 V HN 0.502 nan 8.190 nan 0.000 0.487 327 Q N -0.563 119.254 119.800 0.029 0.000 2.432 327 Q HA 0.159 4.501 4.340 0.002 0.000 0.205 327 Q C 1.029 177.060 176.000 0.051 0.000 0.945 327 Q CA 0.325 56.156 55.803 0.048 0.000 0.924 327 Q CB 0.156 28.923 28.738 0.048 0.000 1.016 327 Q HN 0.709 nan 8.270 nan 0.000 0.503 328 C N 2.456 121.783 119.300 0.045 0.000 2.676 328 C HA 0.158 4.620 4.460 0.002 0.000 0.416 328 C C -1.763 173.230 174.990 0.005 0.000 1.299 328 C CA -1.274 57.723 59.018 -0.036 0.000 2.048 328 C CB -0.136 27.443 27.740 -0.267 0.000 2.713 328 C HN 0.277 nan 8.230 nan 0.000 0.624 329 P HA 0.185 nan 4.420 nan 0.000 0.272 329 P C -2.008 175.288 177.300 -0.006 0.000 1.230 329 P CA -0.814 62.276 63.100 -0.017 0.000 0.788 329 P CB 0.108 31.783 31.700 -0.043 0.000 0.949 330 P HA -0.194 nan 4.420 nan 0.000 0.216 330 P C 0.852 178.197 177.300 0.075 0.000 1.150 330 P CA 1.505 64.687 63.100 0.138 0.000 0.837 330 P CB -0.103 31.662 31.700 0.108 0.000 0.786 331 E N -0.729 119.473 120.200 0.002 0.000 2.333 331 E HA -0.102 4.250 4.350 0.002 0.000 0.198 331 E C 1.816 178.349 176.600 -0.111 0.000 1.007 331 E CA 1.012 57.400 56.400 -0.021 0.000 0.845 331 E CB -1.024 28.666 29.700 -0.016 0.000 0.766 331 E HN 0.211 nan 8.360 nan 0.000 0.507 332 S N -0.222 115.305 115.700 -0.287 0.000 2.481 332 S HA 0.029 4.501 4.470 0.002 0.000 0.231 332 S C 0.094 174.305 174.600 -0.647 0.000 0.996 332 S CA 0.503 58.377 58.200 -0.543 0.000 0.942 332 S CB -0.098 62.582 63.200 -0.865 0.000 0.768 332 S HN 0.150 nan 8.310 nan 0.000 0.520 333 F N 1.054 120.970 119.950 -0.058 0.000 2.495 333 F HA 0.394 4.922 4.527 0.002 0.000 0.327 333 F C 0.942 176.717 175.800 -0.042 0.000 1.103 333 F CA -1.031 56.936 58.000 -0.055 0.000 0.949 333 F CB 1.276 40.270 39.000 -0.011 0.000 1.142 333 F HN -0.086 nan 8.300 nan 0.000 0.457 334 D N 1.221 121.681 120.400 0.099 0.000 2.271 334 D HA 0.077 4.718 4.640 0.002 0.000 0.206 334 D C -0.082 176.118 176.300 -0.167 0.000 0.967 334 D CA 1.205 55.200 54.000 -0.009 0.000 0.867 334 D CB 0.951 41.720 40.800 -0.051 0.000 0.960 334 D HN 0.086 nan 8.370 nan 0.000 0.509 335 V N 1.735 121.530 119.914 -0.198 0.000 2.733 335 V HA 0.340 4.462 4.120 0.002 0.000 0.306 335 V C -0.543 175.437 176.094 -0.191 0.000 1.084 335 V CA -0.668 61.435 62.300 -0.328 0.000 0.905 335 V CB 2.780 34.226 31.823 -0.627 0.000 1.010 335 V HN -0.080 nan 8.190 nan 0.000 0.424 336 I N 5.312 125.787 120.570 -0.159 0.000 2.382 336 I HA 0.398 4.570 4.170 0.002 0.000 0.285 336 I C -0.432 175.551 176.117 -0.223 0.000 1.007 336 I CA -0.386 60.799 61.300 -0.191 0.000 1.142 336 I CB 1.539 39.461 38.000 -0.130 0.000 1.289 336 I HN 0.383 nan 8.210 nan 0.000 0.453 337 L N 6.614 127.653 121.223 -0.306 0.000 2.389 337 L HA 0.193 4.534 4.340 0.002 0.000 0.265 337 L C 0.265 176.983 176.870 -0.253 0.000 1.167 337 L CA -0.254 54.441 54.840 -0.242 0.000 1.045 337 L CB -0.126 41.785 42.059 -0.248 0.000 1.351 337 L HN 0.654 nan 8.230 nan 0.000 0.419 338 D N -0.655 119.638 120.400 -0.179 0.000 2.388 338 D HA 0.045 4.686 4.640 0.002 0.000 0.221 338 D C 0.288 176.522 176.300 -0.110 0.000 1.133 338 D CA -0.383 53.503 54.000 -0.189 0.000 0.831 338 D CB 0.211 40.899 40.800 -0.187 0.000 0.962 338 D HN 0.242 nan 8.370 nan 0.000 0.502 339 E N 0.477 120.629 120.200 -0.079 0.000 2.373 339 E HA 0.171 4.522 4.350 0.002 0.000 0.267 339 E C 1.037 177.595 176.600 -0.070 0.000 1.032 339 E CA -0.294 56.070 56.400 -0.060 0.000 0.889 339 E CB 0.616 30.291 29.700 -0.042 0.000 0.984 339 E HN -0.097 nan 8.360 nan 0.000 0.425 340 N N 1.576 120.241 118.700 -0.058 0.000 2.166 340 N HA -0.127 4.615 4.740 0.002 0.000 0.186 340 N C -0.238 175.239 175.510 -0.055 0.000 1.019 340 N CA 1.048 54.066 53.050 -0.054 0.000 0.856 340 N CB 0.156 38.617 38.487 -0.043 0.000 0.993 340 N HN 0.503 nan 8.380 nan 0.000 0.426 341 Q N 0.240 120.006 119.800 -0.055 0.000 2.256 341 Q HA 0.168 4.510 4.340 0.002 0.000 0.257 341 Q C 0.762 176.716 176.000 -0.076 0.000 0.936 341 Q CA -0.518 55.250 55.803 -0.058 0.000 0.903 341 Q CB 2.302 31.011 28.738 -0.049 0.000 1.263 341 Q HN 0.004 nan 8.270 nan 0.000 0.440 342 L N 2.938 124.112 121.223 -0.082 0.000 2.013 342 L HA -0.269 4.073 4.340 0.002 0.000 0.212 342 L C 1.218 177.992 176.870 -0.160 0.000 1.073 342 L CA 2.267 57.040 54.840 -0.111 0.000 0.753 342 L CB -0.278 41.728 42.059 -0.089 0.000 0.890 342 L HN 0.690 nan 8.230 nan 0.000 0.432 343 D N -0.301 120.018 120.400 -0.135 0.000 2.123 343 D HA -0.181 4.460 4.640 0.002 0.000 0.196 343 D C 1.850 178.053 176.300 -0.162 0.000 0.992 343 D CA 1.474 55.376 54.000 -0.164 0.000 0.833 343 D CB -0.282 40.466 40.800 -0.087 0.000 0.954 343 D HN 0.463 nan 8.370 nan 0.000 0.455 344 D N 0.026 120.364 120.400 -0.103 0.000 2.144 344 D HA -0.060 4.581 4.640 0.002 0.000 0.200 344 D C 1.981 178.250 176.300 -0.053 0.000 0.978 344 D CA 1.041 55.001 54.000 -0.067 0.000 0.833 344 D CB -0.167 40.604 40.800 -0.048 0.000 0.961 344 D HN 0.156 nan 8.370 nan 0.000 0.470 345 A N 0.514 123.278 122.820 -0.093 0.000 1.898 345 A HA -0.163 4.159 4.320 0.002 0.000 0.216 345 A C 2.554 180.044 177.584 -0.157 0.000 1.181 345 A CA 1.145 53.127 52.037 -0.093 0.000 0.620 345 A CB -0.911 18.009 19.000 -0.134 0.000 0.819 345 A HN 0.324 nan 8.150 nan 0.000 0.442 346 C N -0.461 118.633 119.300 -0.343 0.000 2.429 346 C HA -0.071 4.390 4.460 0.002 0.000 0.277 346 C C 2.685 177.438 174.990 -0.395 0.000 1.262 346 C CA 1.136 59.724 59.018 -0.716 0.000 1.733 346 C CB -1.040 25.726 27.740 -1.624 0.000 2.010 346 C HN 0.584 nan 8.230 nan 0.000 0.483 347 E N -0.011 120.070 120.200 -0.200 0.000 2.106 347 E HA -0.168 4.183 4.350 0.002 0.000 0.192 347 E C 1.898 178.590 176.600 0.152 0.000 0.984 347 E CA 1.106 57.525 56.400 0.032 0.000 0.806 347 E CB -0.672 29.039 29.700 0.019 0.000 0.750 347 E HN 0.719 nan 8.360 nan 0.000 0.458 348 H N 1.006 120.074 119.070 -0.004 0.000 2.353 348 H HA -0.090 4.467 4.556 0.002 0.000 0.300 348 H C 2.013 177.402 175.328 0.103 0.000 1.090 348 H CA 1.218 57.287 56.048 0.035 0.000 1.327 348 H CB -0.331 29.420 29.762 -0.019 0.000 1.383 348 H HN 0.126 nan 8.280 nan 0.000 0.508 349 L N 0.548 121.835 121.223 0.107 0.000 2.072 349 L HA 0.070 4.411 4.340 0.002 0.000 0.205 349 L C 2.576 179.657 176.870 0.351 0.000 1.079 349 L CA 1.962 56.866 54.840 0.108 0.000 0.752 349 L CB -1.334 40.755 42.059 0.051 0.000 0.906 349 L HN 0.316 nan 8.230 nan 0.000 0.436 350 A N -0.784 122.306 122.820 0.451 0.000 1.883 350 A HA -0.220 4.102 4.320 0.002 0.000 0.217 350 A C 2.148 180.012 177.584 0.467 0.000 1.186 350 A CA 1.771 54.168 52.037 0.601 0.000 0.624 350 A CB -0.690 18.609 19.000 0.500 0.000 0.822 350 A HN 0.471 nan 8.150 nan 0.000 0.444 351 E N -1.214 119.192 120.200 0.343 0.000 2.085 351 E HA -0.201 4.151 4.350 0.002 0.000 0.194 351 E C 1.765 178.547 176.600 0.303 0.000 0.994 351 E CA 1.578 58.145 56.400 0.279 0.000 0.801 351 E CB -0.574 29.261 29.700 0.225 0.000 0.743 351 E HN 0.778 nan 8.360 nan 0.000 0.453 352 Y N 0.448 120.885 120.300 0.229 0.000 2.181 352 Y HA -0.149 4.403 4.550 0.003 0.000 0.288 352 Y C 1.841 177.859 175.900 0.196 0.000 1.146 352 Y CA 1.475 59.688 58.100 0.187 0.000 1.164 352 Y CB -0.083 38.455 38.460 0.130 0.000 0.982 352 Y HN -0.003 nan 8.280 nan 0.000 0.515 353 L N -0.089 121.363 121.223 0.380 0.000 2.217 353 L HA -0.131 4.211 4.340 0.002 0.000 0.211 353 L C 2.320 179.359 176.870 0.282 0.000 1.107 353 L CA 0.845 55.845 54.840 0.267 0.000 0.783 353 L CB -0.432 41.673 42.059 0.076 0.000 0.919 353 L HN 0.231 nan 8.230 nan 0.000 0.442 354 E N -0.025 120.379 120.200 0.341 0.000 2.072 354 E HA -0.140 4.212 4.350 0.002 0.000 0.191 354 E C 2.388 179.134 176.600 0.243 0.000 0.985 354 E CA 0.985 57.574 56.400 0.314 0.000 0.801 354 E CB -0.188 29.656 29.700 0.240 0.000 0.750 354 E HN 0.281 nan 8.360 nan 0.000 0.452 355 V N 0.950 120.955 119.914 0.151 0.000 2.343 355 V HA -0.255 3.866 4.120 0.002 0.000 0.247 355 V C 2.227 178.367 176.094 0.077 0.000 1.051 355 V CA 1.676 64.022 62.300 0.077 0.000 1.036 355 V CB -0.619 31.198 31.823 -0.011 0.000 0.654 355 V HN 0.229 nan 8.190 nan 0.000 0.451 356 Y N -0.490 119.758 120.300 -0.087 0.000 2.242 356 Y HA -0.236 4.316 4.550 0.003 0.000 0.291 356 Y C 2.327 178.262 175.900 0.059 0.000 1.137 356 Y CA 1.391 59.437 58.100 -0.091 0.000 1.181 356 Y CB -0.358 38.017 38.460 -0.142 0.000 0.989 356 Y HN 0.400 nan 8.280 nan 0.000 0.527 357 W N 1.587 122.853 121.300 -0.057 0.000 2.355 357 W HA -0.234 4.428 4.660 0.002 0.000 0.309 357 W C 1.934 178.464 176.519 0.018 0.000 1.206 357 W CA 2.259 59.578 57.345 -0.044 0.000 1.284 357 W CB -0.350 29.096 29.460 -0.024 0.000 1.145 357 W HN 0.090 nan 8.180 nan 0.000 0.502 358 R N 0.219 120.828 120.500 0.181 0.000 2.120 358 R HA -0.114 4.228 4.340 0.002 0.000 0.234 358 R C 2.471 178.762 176.300 -0.016 0.000 1.123 358 R CA 1.607 57.767 56.100 0.101 0.000 0.975 358 R CB -0.801 29.581 30.300 0.136 0.000 0.866 358 R HN 0.131 nan 8.270 nan 0.000 0.446 359 A N 0.632 123.402 122.820 -0.083 0.000 2.014 359 A HA -0.115 4.206 4.320 0.002 0.000 0.218 359 A C 2.106 179.539 177.584 -0.251 0.000 1.163 359 A CA 1.711 53.666 52.037 -0.136 0.000 0.652 359 A CB -0.457 18.470 19.000 -0.122 0.000 0.808 359 A HN 0.462 nan 8.150 nan 0.000 0.449 360 T N -3.792 110.530 114.554 -0.388 0.000 3.065 360 T HA 0.105 4.456 4.350 0.002 0.000 0.252 360 T C 0.516 174.894 174.700 -0.537 0.000 1.099 360 T CA 0.160 61.972 62.100 -0.479 0.000 1.063 360 T CB -0.315 68.141 68.868 -0.687 0.000 0.948 360 T HN 0.528 nan 8.240 nan 0.000 0.506 361 H N 1.633 120.467 119.070 -0.394 0.000 2.661 361 H HA 0.345 4.902 4.556 0.002 0.000 0.290 361 H C -0.944 174.327 175.328 -0.094 0.000 1.082 361 H CA -0.426 55.430 56.048 -0.320 0.000 1.234 361 H CB 0.466 29.902 29.762 -0.542 0.000 1.387 361 H HN 0.327 nan 8.280 nan 0.000 0.476 362 H N 2.922 121.919 119.070 -0.121 0.000 2.689 362 H HA 0.573 5.131 4.556 0.003 0.000 0.346 362 H C -2.641 172.642 175.328 -0.075 0.000 1.037 362 H CA -0.749 55.251 56.048 -0.079 0.000 1.234 362 H CB 2.653 32.360 29.762 -0.092 0.000 1.572 362 H HN 0.791 nan 8.280 nan 0.000 0.524 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 nan 63.100 nan 0.000 0.800 363 P CB 0.000 nan 31.700 nan 0.000 0.726