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 2dvu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQGKVALEEH FAIPETLQDS XXXVPGDYWK ELQHRLLDIQ DTRLKLMDAH DATA SEQUENCE GIETMILSLN APAVQAIPDR RKAIEIARRA NDVLAEECAK RPDRFLAFAA DATA SEQUENCE LPLQDPDAAT EELQRCVNDL GFVGALVNGF SQEGDGQTPL YYDLPQYRPF DATA SEQUENCE WGEVEKLDVP FYLHPRNPLP QDSRIYDGHP WLLGPTWAFA QETAVHALRL DATA SEQUENCE MASGLFDEHP RLNIILGHMG EGLPYMMWRI DHRNAWVKLP PRYPAKRRFM DATA SEQUENCE DYFNENFHIT TSGNFRTQTL IDAILEIGAD RILFSTDWPF ENIDHASDWF DATA SEQUENCE NATSIAEADR VKIGRTNARR LFKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.066 0.000 1.302 2 Q N 1.358 121.125 119.800 -0.056 0.000 2.240 2 Q HA 0.681 5.021 4.340 -0.000 0.000 0.260 2 Q C 0.711 176.682 176.000 -0.049 0.000 1.018 2 Q CA 0.624 56.393 55.803 -0.056 0.000 0.898 2 Q CB 1.670 30.376 28.738 -0.053 0.000 1.301 2 Q HN 1.123 nan 8.270 nan 0.000 0.469 3 G N 0.973 109.741 108.800 -0.052 0.000 2.160 3 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 3 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 3 G C -0.017 174.861 174.900 -0.035 0.000 1.008 3 G CA 0.523 45.596 45.100 -0.044 0.000 0.724 3 G HN 0.386 nan 8.290 nan 0.000 0.514 4 K N -0.759 119.612 120.400 -0.048 0.000 2.180 4 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 4 K C 0.270 176.882 176.600 0.020 0.000 1.014 4 K CA -0.392 55.871 56.287 -0.041 0.000 0.913 4 K CB 1.517 33.913 32.500 -0.172 0.000 1.008 4 K HN 0.047 nan 8.250 nan 0.000 0.490 5 V N 1.102 121.066 119.914 0.083 0.000 2.495 5 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 5 V C -0.672 175.535 176.094 0.188 0.000 1.031 5 V CA -0.835 61.513 62.300 0.079 0.000 0.871 5 V CB 1.515 33.372 31.823 0.056 0.000 0.988 5 V HN 0.891 nan 8.190 nan 0.000 0.432 6 A N 4.781 127.662 122.820 0.102 0.000 2.356 6 A HA 0.848 5.168 4.320 -0.000 0.000 0.310 6 A C -0.265 177.306 177.584 -0.023 0.000 1.075 6 A CA -0.495 51.575 52.037 0.055 0.000 0.746 6 A CB 1.344 20.377 19.000 0.053 0.000 1.221 6 A HN 1.175 nan 8.150 nan 0.000 0.443 7 L N -0.573 120.661 121.223 0.018 0.000 3.229 7 L HA 0.587 4.927 4.340 -0.000 0.000 0.286 7 L C 0.167 177.097 176.870 0.100 0.000 1.239 7 L CA 0.031 54.910 54.840 0.064 0.000 1.035 7 L CB 0.402 42.595 42.059 0.223 0.000 1.408 7 L HN 0.647 nan 8.230 nan 0.000 0.593 8 E N 1.941 122.109 120.200 -0.054 0.000 3.651 8 E HA 0.243 4.593 4.350 -0.000 0.000 0.220 8 E C -1.019 175.385 176.600 -0.327 0.000 1.222 8 E CA -0.201 56.040 56.400 -0.265 0.000 1.114 8 E CB 0.636 30.270 29.700 -0.111 0.000 1.278 8 E HN 0.279 nan 8.360 nan 0.000 0.412 9 E N 2.375 122.369 120.200 -0.344 0.000 2.185 9 E HA 0.301 4.651 4.350 -0.000 0.000 0.261 9 E C -0.597 175.882 176.600 -0.202 0.000 0.879 9 E CA -0.672 55.639 56.400 -0.148 0.000 0.756 9 E CB 1.081 30.793 29.700 0.020 0.000 1.152 9 E HN 0.402 nan 8.360 nan 0.000 0.416 10 H N 2.281 121.452 119.070 0.167 0.000 2.525 10 H HA 0.578 5.134 4.556 -0.000 0.000 0.340 10 H C -0.026 175.377 175.328 0.126 0.000 1.168 10 H CA -0.568 55.550 56.048 0.118 0.000 1.247 10 H CB 1.471 31.307 29.762 0.123 0.000 1.568 10 H HN 0.532 nan 8.280 nan 0.000 0.536 11 F N -0.785 119.209 119.950 0.073 0.000 2.685 11 F HA 0.796 5.323 4.527 -0.000 0.000 0.315 11 F C -1.588 174.203 175.800 -0.016 0.000 1.126 11 F CA -1.025 56.958 58.000 -0.028 0.000 0.950 11 F CB 1.285 40.240 39.000 -0.074 0.000 1.360 11 F HN 0.639 nan 8.300 nan 0.000 0.469 12 A N 1.442 124.058 122.820 -0.340 0.000 2.566 12 A HA 0.853 5.173 4.320 -0.000 0.000 0.292 12 A C -1.268 176.222 177.584 -0.157 0.000 1.112 12 A CA -0.721 51.052 52.037 -0.441 0.000 0.707 12 A CB 1.556 20.445 19.000 -0.185 0.000 1.302 12 A HN 1.233 nan 8.150 nan 0.000 0.409 13 I N -2.284 118.204 120.570 -0.137 0.000 2.797 13 I HA 0.607 4.777 4.170 -0.000 0.000 0.307 13 I C -2.334 173.777 176.117 -0.010 0.000 1.033 13 I CA -2.672 58.634 61.300 0.010 0.000 1.071 13 I CB 1.891 39.917 38.000 0.043 0.000 1.255 13 I HN 0.288 nan 8.210 nan 0.000 0.445 14 P HA -0.201 nan 4.420 nan 0.000 0.218 14 P C 0.945 178.250 177.300 0.009 0.000 1.152 14 P CA 1.643 64.748 63.100 0.009 0.000 0.857 14 P CB 0.155 31.862 31.700 0.012 0.000 0.787 15 E N -1.449 118.753 120.200 0.003 0.000 2.153 15 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 15 E C 1.787 178.382 176.600 -0.009 0.000 0.988 15 E CA 1.858 58.258 56.400 0.000 0.000 0.811 15 E CB -0.979 28.720 29.700 -0.002 0.000 0.746 15 E HN 0.412 nan 8.360 nan 0.000 0.466 16 T N -2.228 112.309 114.554 -0.029 0.000 3.023 16 T HA 0.202 4.552 4.350 -0.000 0.000 0.253 16 T C 1.665 176.359 174.700 -0.010 0.000 1.038 16 T CA -0.334 61.741 62.100 -0.041 0.000 0.962 16 T CB -0.098 68.710 68.868 -0.101 0.000 1.018 16 T HN 0.085 nan 8.240 nan 0.000 0.521 17 L N 0.927 122.159 121.223 0.014 0.000 2.043 17 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 17 L C 2.541 179.527 176.870 0.193 0.000 1.075 17 L CA 1.604 56.491 54.840 0.077 0.000 0.752 17 L CB -0.305 41.786 42.059 0.054 0.000 0.891 17 L HN 0.216 nan 8.230 nan 0.000 0.432 18 Q N -0.086 119.805 119.800 0.152 0.000 2.291 18 Q HA -0.199 4.140 4.340 -0.000 0.000 0.206 18 Q C 1.934 177.976 176.000 0.069 0.000 0.976 18 Q CA 1.631 57.528 55.803 0.156 0.000 0.875 18 Q CB -1.026 27.768 28.738 0.094 0.000 0.927 18 Q HN 0.807 nan 8.270 nan 0.000 0.450 19 D N 0.409 120.837 120.400 0.048 0.000 2.263 19 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 19 D C 1.026 177.332 176.300 0.009 0.000 0.971 19 D CA 1.061 55.063 54.000 0.004 0.000 0.867 19 D CB 0.138 40.925 40.800 -0.021 0.000 0.929 19 D HN 0.204 nan 8.370 nan 0.000 0.492 25 P HA 0.694 nan 4.420 nan 0.000 0.268 25 P C 0.300 177.708 177.300 0.180 0.000 1.205 25 P CA 1.477 64.671 63.100 0.157 0.000 0.771 25 P CB 0.673 32.438 31.700 0.108 0.000 0.858 26 G N 1.941 110.872 108.800 0.218 0.000 2.362 26 G HA2 0.054 4.014 3.960 -0.000 0.000 0.288 26 G HA3 0.054 4.014 3.960 -0.000 0.000 0.288 26 G C 0.067 175.048 174.900 0.135 0.000 1.305 26 G CA -0.027 45.171 45.100 0.162 0.000 0.910 26 G HN 0.441 nan 8.290 nan 0.000 0.518 27 D N -0.855 119.569 120.400 0.040 0.000 2.182 27 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 27 D C 1.717 177.963 176.300 -0.091 0.000 0.986 27 D CA 1.997 55.951 54.000 -0.077 0.000 0.847 27 D CB -0.364 40.323 40.800 -0.189 0.000 0.942 27 D HN 0.513 nan 8.370 nan 0.000 0.467 28 Y N -0.299 120.062 120.300 0.103 0.000 2.163 28 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 28 Y C 2.581 178.596 175.900 0.192 0.000 1.136 28 Y CA 1.228 59.401 58.100 0.122 0.000 1.147 28 Y CB -0.540 37.995 38.460 0.125 0.000 0.987 28 Y HN 0.097 nan 8.280 nan 0.000 0.509 29 W N 1.733 123.126 121.300 0.156 0.000 2.363 29 W HA -0.237 4.423 4.660 -0.000 0.000 0.296 29 W C 2.214 178.761 176.519 0.047 0.000 1.212 29 W CA 1.483 58.880 57.345 0.087 0.000 1.260 29 W CB -0.090 29.412 29.460 0.070 0.000 1.131 29 W HN 0.067 nan 8.180 nan 0.000 0.530 30 K N 0.779 121.112 120.400 -0.112 0.000 2.026 30 K HA -0.288 4.032 4.320 -0.000 0.000 0.208 30 K C 1.968 178.442 176.600 -0.210 0.000 1.048 30 K CA 2.018 58.138 56.287 -0.279 0.000 0.929 30 K CB -0.364 32.052 32.500 -0.141 0.000 0.713 30 K HN -0.028 nan 8.250 nan 0.000 0.439 31 E N 0.964 121.109 120.200 -0.092 0.000 2.077 31 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 31 E C 1.875 178.443 176.600 -0.053 0.000 0.989 31 E CA 1.026 57.404 56.400 -0.037 0.000 0.800 31 E CB -0.355 29.334 29.700 -0.019 0.000 0.746 31 E HN 0.294 nan 8.360 nan 0.000 0.452 32 L N 0.790 121.977 121.223 -0.060 0.000 2.046 32 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 32 L C 2.093 178.813 176.870 -0.250 0.000 1.077 32 L CA 1.920 56.690 54.840 -0.116 0.000 0.747 32 L CB -0.683 41.463 42.059 0.145 0.000 0.896 32 L HN 0.219 nan 8.230 nan 0.000 0.432 33 Q N -1.487 118.053 119.800 -0.433 0.000 2.050 33 Q HA -0.285 4.055 4.340 -0.000 0.000 0.202 33 Q C 2.184 178.036 176.000 -0.247 0.000 0.980 33 Q CA 1.818 57.335 55.803 -0.477 0.000 0.840 33 Q CB -0.474 27.826 28.738 -0.730 0.000 0.898 33 Q HN 0.721 nan 8.270 nan 0.000 0.424 34 H N 0.989 119.913 119.070 -0.243 0.000 2.319 34 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 34 H C 1.960 177.230 175.328 -0.096 0.000 1.092 34 H CA 1.895 57.859 56.048 -0.139 0.000 1.302 34 H CB 0.124 29.823 29.762 -0.105 0.000 1.373 34 H HN 0.046 nan 8.280 nan 0.000 0.497 35 R N -0.183 120.130 120.500 -0.311 0.000 2.081 35 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 35 R C 2.641 178.765 176.300 -0.294 0.000 1.131 35 R CA 1.590 57.488 56.100 -0.336 0.000 0.960 35 R CB -0.382 29.619 30.300 -0.499 0.000 0.856 35 R HN 0.350 nan 8.270 nan 0.000 0.436 36 L N 0.559 121.607 121.223 -0.292 0.000 2.083 36 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 36 L C 2.223 179.051 176.870 -0.070 0.000 1.083 36 L CA 1.129 55.855 54.840 -0.191 0.000 0.752 36 L CB -0.234 41.717 42.059 -0.180 0.000 0.899 36 L HN 0.212 nan 8.230 nan 0.000 0.433 37 L N -1.014 120.141 121.223 -0.114 0.000 2.341 37 L HA -0.021 4.319 4.340 -0.000 0.000 0.214 37 L C 0.669 177.491 176.870 -0.079 0.000 1.115 37 L CA -0.002 54.805 54.840 -0.055 0.000 0.820 37 L CB -0.315 41.702 42.059 -0.069 0.000 0.944 37 L HN 0.244 nan 8.230 nan 0.000 0.452 38 D N -0.654 119.643 120.400 -0.172 0.000 2.255 38 D HA 0.211 4.851 4.640 -0.000 0.000 0.249 38 D C 0.716 176.968 176.300 -0.079 0.000 1.078 38 D CA -0.156 53.749 54.000 -0.158 0.000 0.896 38 D CB 1.158 41.772 40.800 -0.311 0.000 1.194 38 D HN -0.153 nan 8.370 nan 0.000 0.429 39 I N 1.686 122.189 120.570 -0.111 0.000 3.990 39 I HA -0.049 4.121 4.170 -0.000 0.000 0.275 39 I C 1.615 177.671 176.117 -0.101 0.000 1.157 39 I CA 0.083 61.255 61.300 -0.214 0.000 1.338 39 I CB -0.917 36.809 38.000 -0.457 0.000 1.588 39 I HN 0.499 nan 8.210 nan 0.000 0.441 40 Q N 0.778 120.545 119.800 -0.055 0.000 2.331 40 Q HA -0.049 4.291 4.340 -0.000 0.000 0.203 40 Q C 1.151 177.193 176.000 0.070 0.000 0.944 40 Q CA 1.199 57.034 55.803 0.053 0.000 0.892 40 Q CB 0.461 29.211 28.738 0.020 0.000 0.983 40 Q HN 0.490 nan 8.270 nan 0.000 0.482 41 D N -0.026 120.406 120.400 0.054 0.000 2.685 41 D HA -0.000 4.640 4.640 -0.000 0.000 0.257 41 D C 1.546 177.891 176.300 0.076 0.000 1.472 41 D CA 1.359 55.399 54.000 0.066 0.000 1.125 41 D CB -0.122 40.728 40.800 0.083 0.000 0.969 41 D HN -0.046 nan 8.370 nan 0.000 0.281 42 T N 0.583 115.206 114.554 0.115 0.000 2.635 42 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 42 T C 1.980 176.705 174.700 0.041 0.000 1.040 42 T CA 1.620 63.801 62.100 0.134 0.000 1.156 42 T CB -0.282 68.758 68.868 0.287 0.000 0.863 42 T HN 0.152 nan 8.240 nan 0.000 0.430 43 R N 0.269 120.800 120.500 0.053 0.000 2.080 43 R HA -0.085 4.255 4.340 -0.000 0.000 0.236 43 R C 2.429 178.699 176.300 -0.050 0.000 1.137 43 R CA 1.354 57.413 56.100 -0.069 0.000 0.943 43 R CB -0.535 29.821 30.300 0.093 0.000 0.846 43 R HN 0.268 nan 8.270 nan 0.000 0.431 44 L N 1.520 122.788 121.223 0.074 0.000 2.083 44 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 44 L C 1.861 178.712 176.870 -0.033 0.000 1.083 44 L CA 1.838 56.708 54.840 0.049 0.000 0.752 44 L CB -0.291 41.832 42.059 0.108 0.000 0.899 44 L HN 0.105 nan 8.230 nan 0.000 0.433 45 K N -0.937 119.451 120.400 -0.021 0.000 2.097 45 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 45 K C 2.066 178.633 176.600 -0.056 0.000 1.049 45 K CA 1.399 57.666 56.287 -0.034 0.000 0.933 45 K CB -0.239 32.256 32.500 -0.007 0.000 0.717 45 K HN 0.326 nan 8.250 nan 0.000 0.442 46 L N 0.378 121.556 121.223 -0.074 0.000 2.093 46 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 46 L C 2.467 179.329 176.870 -0.013 0.000 1.085 46 L CA 1.029 55.847 54.840 -0.037 0.000 0.755 46 L CB -0.260 41.659 42.059 -0.234 0.000 0.904 46 L HN 0.226 nan 8.230 nan 0.000 0.435 47 M N -0.521 119.025 119.600 -0.091 0.000 2.117 47 M HA -0.233 4.247 4.480 -0.000 0.000 0.262 47 M C 1.710 177.962 176.300 -0.079 0.000 1.065 47 M CA 1.624 56.877 55.300 -0.079 0.000 1.114 47 M CB -0.406 32.118 32.600 -0.127 0.000 1.361 47 M HN 0.163 nan 8.290 nan 0.000 0.408 48 D N 0.245 120.586 120.400 -0.098 0.000 2.178 48 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 48 D C 1.853 178.072 176.300 -0.135 0.000 0.974 48 D CA 1.451 55.387 54.000 -0.106 0.000 0.841 48 D CB -0.057 40.687 40.800 -0.094 0.000 0.953 48 D HN 0.354 nan 8.370 nan 0.000 0.478 49 A N -0.324 122.384 122.820 -0.186 0.000 2.132 49 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 49 A C 1.006 178.238 177.584 -0.587 0.000 1.154 49 A CA 0.628 52.446 52.037 -0.364 0.000 0.753 49 A CB -0.129 18.616 19.000 -0.424 0.000 0.826 49 A HN 0.235 nan 8.150 nan 0.000 0.469 50 H N -0.965 118.070 119.070 -0.058 0.000 2.481 50 H HA 0.302 4.858 4.556 -0.000 0.000 0.273 50 H C 1.236 176.531 175.328 -0.055 0.000 1.145 50 H CA 0.057 56.079 56.048 -0.044 0.000 0.964 50 H CB -0.195 29.551 29.762 -0.026 0.000 1.722 50 H HN 0.507 nan 8.280 nan 0.000 0.573 51 G N 1.779 110.562 108.800 -0.029 0.000 2.321 51 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.287 51 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.287 51 G C 0.182 175.055 174.900 -0.045 0.000 1.018 51 G CA 0.163 45.234 45.100 -0.048 0.000 0.855 51 G HN 0.458 nan 8.290 nan 0.000 0.507 52 I N 0.135 120.689 120.570 -0.027 0.000 2.330 52 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 52 I C 1.288 177.356 176.117 -0.081 0.000 1.025 52 I CA -0.407 60.881 61.300 -0.020 0.000 1.197 52 I CB 1.387 39.406 38.000 0.032 0.000 1.358 52 I HN 0.332 nan 8.210 nan 0.000 0.467 53 E N 3.751 123.900 120.200 -0.086 0.000 2.086 53 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 53 E C -0.054 176.442 176.600 -0.173 0.000 0.975 53 E CA 0.874 57.199 56.400 -0.125 0.000 0.813 53 E CB 0.527 30.171 29.700 -0.094 0.000 0.768 53 E HN 0.535 nan 8.360 nan 0.000 0.457 54 T N 1.231 115.703 114.554 -0.136 0.000 2.812 54 T HA 0.425 4.774 4.350 -0.000 0.000 0.282 54 T C -0.588 174.026 174.700 -0.144 0.000 0.990 54 T CA -0.472 61.527 62.100 -0.168 0.000 0.960 54 T CB 1.531 70.317 68.868 -0.137 0.000 0.948 54 T HN 0.095 nan 8.240 nan 0.000 0.438 55 M N 4.772 124.274 119.600 -0.164 0.000 2.134 55 M HA 0.547 5.026 4.480 -0.000 0.000 0.310 55 M C -1.505 174.729 176.300 -0.109 0.000 0.966 55 M CA -0.784 54.475 55.300 -0.068 0.000 0.922 55 M CB 0.640 33.287 32.600 0.077 0.000 1.537 55 M HN 0.549 nan 8.290 nan 0.000 0.424 56 I N 6.726 127.140 120.570 -0.262 0.000 2.291 56 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 56 I C -0.524 175.355 176.117 -0.397 0.000 1.064 56 I CA -0.537 60.456 61.300 -0.511 0.000 1.269 56 I CB 0.435 37.868 38.000 -0.945 0.000 1.418 56 I HN 0.667 nan 8.210 nan 0.000 0.485 57 L N 6.172 127.208 121.223 -0.311 0.000 2.436 57 L HA 0.394 4.734 4.340 -0.000 0.000 0.265 57 L C 0.473 177.313 176.870 -0.051 0.000 1.168 57 L CA 0.018 54.759 54.840 -0.165 0.000 0.815 57 L CB 0.971 42.882 42.059 -0.246 0.000 1.109 57 L HN 0.693 nan 8.230 nan 0.000 0.462 58 S N 1.715 117.513 115.700 0.163 0.000 2.541 58 S HA 0.532 5.002 4.470 -0.000 0.000 0.271 58 S C -0.892 173.878 174.600 0.283 0.000 1.133 58 S CA -0.975 57.374 58.200 0.249 0.000 0.876 58 S CB 1.683 64.993 63.200 0.183 0.000 1.105 58 S HN 0.424 nan 8.310 nan 0.000 0.470 59 L N 3.062 124.327 121.223 0.070 0.000 2.473 59 L HA 0.335 4.675 4.340 -0.000 0.000 0.268 59 L C 0.757 177.470 176.870 -0.262 0.000 1.215 59 L CA 0.197 54.807 54.840 -0.382 0.000 0.823 59 L CB 0.039 41.925 42.059 -0.288 0.000 1.099 59 L HN 0.992 nan 8.230 nan 0.000 0.483 60 N N 2.808 121.299 118.700 -0.348 0.000 2.290 60 N HA 0.400 5.140 4.740 -0.000 0.000 0.269 60 N C -0.810 174.503 175.510 -0.328 0.000 1.295 60 N CA 0.047 52.917 53.050 -0.300 0.000 0.932 60 N CB 0.110 38.533 38.487 -0.107 0.000 1.128 60 N HN 0.767 nan 8.380 nan 0.000 0.532 61 A N -1.284 121.358 122.820 -0.297 0.000 2.423 61 A HA 0.550 4.870 4.320 -0.000 0.000 0.304 61 A C -1.963 175.532 177.584 -0.148 0.000 1.104 61 A CA -1.348 50.540 52.037 -0.249 0.000 0.757 61 A CB 1.625 20.451 19.000 -0.289 0.000 1.313 61 A HN 0.664 nan 8.150 nan 0.000 0.423 62 P HA 0.142 nan 4.420 nan 0.000 0.236 62 P C 1.068 178.282 177.300 -0.142 0.000 1.177 62 P CA 1.321 64.326 63.100 -0.159 0.000 0.773 62 P CB 0.090 31.698 31.700 -0.154 0.000 0.878 63 A N 0.146 122.894 122.820 -0.120 0.000 5.318 63 A HA -0.329 3.990 4.320 -0.000 0.000 0.329 63 A C 1.792 179.327 177.584 -0.082 0.000 1.789 63 A CA 2.575 54.548 52.037 -0.106 0.000 0.711 63 A CB -2.161 16.755 19.000 -0.141 0.000 1.398 63 A HN 0.024 nan 8.150 nan 0.000 0.392 64 V N -0.449 119.418 119.914 -0.078 0.000 2.469 64 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 64 V C 2.478 178.545 176.094 -0.044 0.000 1.064 64 V CA 3.003 65.272 62.300 -0.052 0.000 1.066 64 V CB -0.901 30.894 31.823 -0.047 0.000 0.667 64 V HN 0.713 nan 8.190 nan 0.000 0.461 65 Q N 0.065 119.827 119.800 -0.064 0.000 2.364 65 Q HA 0.077 4.417 4.340 -0.000 0.000 0.207 65 Q C 1.882 177.845 176.000 -0.062 0.000 0.970 65 Q CA 1.244 57.012 55.803 -0.059 0.000 0.888 65 Q CB -0.385 28.285 28.738 -0.114 0.000 0.951 65 Q HN 0.675 nan 8.270 nan 0.000 0.469 66 A N -0.410 122.373 122.820 -0.061 0.000 2.423 66 A HA 0.267 4.587 4.320 -0.000 0.000 0.246 66 A C 0.146 177.724 177.584 -0.011 0.000 1.278 66 A CA -0.268 51.748 52.037 -0.036 0.000 0.903 66 A CB 0.188 19.158 19.000 -0.050 0.000 0.997 66 A HN 0.205 nan 8.150 nan 0.000 0.510 67 I N 1.715 122.280 120.570 -0.008 0.000 2.310 67 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 67 I C -1.407 174.716 176.117 0.011 0.000 1.073 67 I CA -1.937 59.362 61.300 -0.001 0.000 1.216 67 I CB 1.680 39.675 38.000 -0.008 0.000 1.415 67 I HN 0.094 nan 8.210 nan 0.000 0.480 68 P HA -0.178 nan 4.420 nan 0.000 0.216 68 P C 0.378 177.688 177.300 0.017 0.000 1.150 68 P CA 1.158 64.272 63.100 0.023 0.000 0.837 68 P CB 0.099 31.813 31.700 0.022 0.000 0.786 69 D N 0.347 120.754 120.400 0.011 0.000 2.344 69 D HA 0.006 4.646 4.640 -0.000 0.000 0.253 69 D C 1.670 177.974 176.300 0.006 0.000 1.255 69 D CA -0.261 53.744 54.000 0.008 0.000 0.894 69 D CB 0.474 41.277 40.800 0.005 0.000 1.067 69 D HN 0.058 nan 8.370 nan 0.000 0.492 70 R N 3.686 124.190 120.500 0.006 0.000 2.139 70 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 70 R C 1.827 178.126 176.300 -0.002 0.000 1.145 70 R CA 0.481 56.583 56.100 0.003 0.000 0.976 70 R CB -0.251 30.049 30.300 0.000 0.000 0.866 70 R HN 0.236 nan 8.270 nan 0.000 0.449 71 R N 1.933 122.432 120.500 -0.001 0.000 2.070 71 R HA -0.088 4.252 4.340 -0.000 0.000 0.233 71 R C 1.896 178.195 176.300 -0.002 0.000 1.137 71 R CA 2.038 58.136 56.100 -0.002 0.000 0.945 71 R CB -0.394 29.905 30.300 -0.002 0.000 0.845 71 R HN 0.356 nan 8.270 nan 0.000 0.430 72 K N -0.281 120.119 120.400 -0.001 0.000 2.211 72 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 72 K C 1.881 178.479 176.600 -0.003 0.000 1.050 72 K CA 1.019 57.306 56.287 -0.001 0.000 0.945 72 K CB -0.036 32.464 32.500 -0.000 0.000 0.732 72 K HN 0.216 nan 8.250 nan 0.000 0.451 73 A N 1.337 124.155 122.820 -0.003 0.000 1.902 73 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 73 A C 2.004 179.583 177.584 -0.008 0.000 1.181 73 A CA 1.279 53.312 52.037 -0.006 0.000 0.623 73 A CB -0.479 18.519 19.000 -0.004 0.000 0.818 73 A HN 0.290 nan 8.150 nan 0.000 0.443 74 I N -0.709 119.856 120.570 -0.008 0.000 2.226 74 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 74 I C 2.574 178.689 176.117 -0.005 0.000 1.100 74 I CA 1.734 63.029 61.300 -0.009 0.000 1.374 74 I CB -0.324 37.670 38.000 -0.010 0.000 1.057 74 I HN 0.548 nan 8.210 nan 0.000 0.413 75 E N 1.391 121.589 120.200 -0.003 0.000 2.051 75 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 75 E C 2.308 178.911 176.600 0.005 0.000 0.991 75 E CA 1.363 57.764 56.400 0.001 0.000 0.799 75 E CB 0.162 29.862 29.700 0.001 0.000 0.748 75 E HN 0.286 nan 8.360 nan 0.000 0.449 76 I N 1.284 121.855 120.570 0.002 0.000 2.315 76 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 76 I C 2.565 178.688 176.117 0.011 0.000 1.117 76 I CA 1.229 62.532 61.300 0.003 0.000 1.404 76 I CB -1.629 36.367 38.000 -0.007 0.000 1.071 76 I HN 0.175 nan 8.210 nan 0.000 0.419 77 A N 1.090 123.914 122.820 0.007 0.000 1.858 77 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 77 A C 2.499 180.105 177.584 0.037 0.000 1.190 77 A CA 1.554 53.602 52.037 0.018 0.000 0.617 77 A CB -0.659 18.343 19.000 0.004 0.000 0.827 77 A HN 0.303 nan 8.150 nan 0.000 0.443 78 R N -1.105 119.406 120.500 0.019 0.000 2.091 78 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 78 R C 2.561 178.881 176.300 0.034 0.000 1.136 78 R CA 1.707 57.816 56.100 0.014 0.000 0.959 78 R CB -0.325 29.975 30.300 -0.000 0.000 0.856 78 R HN 0.587 nan 8.270 nan 0.000 0.437 79 R N 0.469 120.991 120.500 0.037 0.000 2.073 79 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 79 R C 2.176 178.530 176.300 0.090 0.000 1.134 79 R CA 1.556 57.685 56.100 0.049 0.000 0.952 79 R CB -0.219 30.102 30.300 0.036 0.000 0.850 79 R HN 0.238 nan 8.270 nan 0.000 0.433 80 A N 1.106 123.990 122.820 0.107 0.000 1.930 80 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 80 A C 1.746 179.499 177.584 0.282 0.000 1.175 80 A CA 1.528 53.681 52.037 0.193 0.000 0.627 80 A CB -0.502 18.570 19.000 0.120 0.000 0.815 80 A HN 0.395 nan 8.150 nan 0.000 0.443 81 N N 0.535 119.371 118.700 0.226 0.000 2.188 81 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 81 N C 1.003 176.656 175.510 0.237 0.000 1.018 81 N CA 1.419 54.653 53.050 0.306 0.000 0.858 81 N CB -0.371 38.208 38.487 0.153 0.000 0.989 81 N HN 0.442 nan 8.380 nan 0.000 0.426 82 D N 0.424 120.894 120.400 0.116 0.000 2.123 82 D HA -0.046 4.594 4.640 -0.000 0.000 0.200 82 D C 2.095 178.439 176.300 0.074 0.000 0.976 82 D CA 0.478 54.520 54.000 0.070 0.000 0.831 82 D CB -0.183 40.637 40.800 0.033 0.000 0.974 82 D HN -0.013 nan 8.370 nan 0.000 0.469 83 V N 1.324 121.288 119.914 0.084 0.000 2.295 83 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 83 V C 2.492 178.546 176.094 -0.066 0.000 1.049 83 V CA 1.037 63.358 62.300 0.035 0.000 1.024 83 V CB -0.426 31.461 31.823 0.105 0.000 0.648 83 V HN 0.136 nan 8.190 nan 0.000 0.447 84 L N 0.864 122.056 121.223 -0.052 0.000 2.042 84 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 84 L C 2.475 179.278 176.870 -0.111 0.000 1.076 84 L CA 2.389 57.072 54.840 -0.262 0.000 0.749 84 L CB -1.118 40.859 42.059 -0.137 0.000 0.893 84 L HN 0.247 nan 8.230 nan 0.000 0.432 85 A N -0.897 122.012 122.820 0.148 0.000 1.908 85 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 85 A C 2.157 179.761 177.584 0.032 0.000 1.181 85 A CA 1.853 54.002 52.037 0.186 0.000 0.627 85 A CB -0.630 18.493 19.000 0.204 0.000 0.818 85 A HN 0.610 nan 8.150 nan 0.000 0.445 86 E N -0.503 119.693 120.200 -0.006 0.000 2.077 86 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 86 E C 2.026 178.578 176.600 -0.079 0.000 0.989 86 E CA 1.185 57.565 56.400 -0.034 0.000 0.800 86 E CB -0.149 29.531 29.700 -0.034 0.000 0.746 86 E HN 0.524 nan 8.360 nan 0.000 0.452 87 E N 0.278 120.382 120.200 -0.160 0.000 2.077 87 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 87 E C 2.230 178.705 176.600 -0.208 0.000 0.989 87 E CA 0.717 56.970 56.400 -0.244 0.000 0.800 87 E CB -0.492 28.947 29.700 -0.436 0.000 0.746 87 E HN 0.309 nan 8.360 nan 0.000 0.452 88 C N 0.861 120.055 119.300 -0.177 0.000 2.440 88 C HA -0.008 4.452 4.460 -0.000 0.000 0.278 88 C C 2.773 177.776 174.990 0.021 0.000 1.295 88 C CA 0.629 59.614 59.018 -0.055 0.000 1.738 88 C CB -1.025 26.669 27.740 -0.076 0.000 1.987 88 C HN 0.458 nan 8.230 nan 0.000 0.492 89 A N 0.572 123.391 122.820 -0.001 0.000 2.070 89 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 89 A C 2.090 179.684 177.584 0.017 0.000 1.159 89 A CA 1.458 53.503 52.037 0.012 0.000 0.656 89 A CB -0.399 18.605 19.000 0.007 0.000 0.800 89 A HN 0.736 nan 8.150 nan 0.000 0.453 90 K N -1.378 119.033 120.400 0.018 0.000 2.155 90 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 90 K C 0.221 176.855 176.600 0.058 0.000 1.052 90 K CA 0.667 56.971 56.287 0.028 0.000 0.948 90 K CB 0.150 32.658 32.500 0.014 0.000 0.728 90 K HN 0.060 nan 8.250 nan 0.000 0.448 91 R N 0.156 120.722 120.500 0.110 0.000 2.684 91 R HA 0.115 4.455 4.340 -0.000 0.000 0.252 91 R C -2.441 173.887 176.300 0.046 0.000 1.628 91 R CA -1.377 54.768 56.100 0.075 0.000 1.622 91 R CB 0.798 31.151 30.300 0.087 0.000 1.418 91 R HN 0.040 nan 8.270 nan 0.000 0.697 92 P HA -0.142 nan 4.420 nan 0.000 0.228 92 P C 0.452 177.722 177.300 -0.050 0.000 1.151 92 P CA 1.073 64.171 63.100 -0.002 0.000 0.770 92 P CB 0.357 32.057 31.700 0.000 0.000 0.786 93 D N -0.984 119.369 120.400 -0.078 0.000 2.347 93 D HA -0.069 4.571 4.640 -0.000 0.000 0.213 93 D C 1.532 177.725 176.300 -0.179 0.000 0.985 93 D CA 0.423 54.359 54.000 -0.105 0.000 0.879 93 D CB -0.053 40.692 40.800 -0.091 0.000 0.919 93 D HN 0.126 nan 8.370 nan 0.000 0.526 94 R N -0.719 119.616 120.500 -0.275 0.000 2.412 94 R HA 0.246 4.586 4.340 -0.000 0.000 0.212 94 R C -0.020 175.908 176.300 -0.619 0.000 0.878 94 R CA -0.011 55.781 56.100 -0.513 0.000 1.022 94 R CB 0.271 30.099 30.300 -0.786 0.000 1.265 94 R HN 0.132 nan 8.270 nan 0.000 0.620 95 F N 1.303 121.168 119.950 -0.143 0.000 2.482 95 F HA 0.536 5.063 4.527 -0.000 0.000 0.331 95 F C 0.367 176.029 175.800 -0.230 0.000 1.115 95 F CA -0.839 57.046 58.000 -0.193 0.000 0.955 95 F CB 1.670 40.554 39.000 -0.193 0.000 1.136 95 F HN -0.369 nan 8.300 nan 0.000 0.452 96 L N 2.110 123.266 121.223 -0.111 0.000 2.256 96 L HA 0.974 5.314 4.340 -0.000 0.000 0.261 96 L C -0.638 175.965 176.870 -0.445 0.000 1.022 96 L CA -1.237 53.439 54.840 -0.273 0.000 0.828 96 L CB 2.165 44.011 42.059 -0.356 0.000 1.374 96 L HN 0.707 nan 8.230 nan 0.000 0.436 97 A N 0.173 122.624 122.820 -0.616 0.000 2.515 97 A HA 0.744 5.064 4.320 -0.000 0.000 0.298 97 A C -1.612 175.525 177.584 -0.744 0.000 1.059 97 A CA -0.382 51.146 52.037 -0.848 0.000 0.698 97 A CB 1.221 19.423 19.000 -1.331 0.000 1.289 97 A HN 0.480 nan 8.150 nan 0.000 0.404 98 F N 1.211 120.934 119.950 -0.377 0.000 2.422 98 F HA 0.584 5.111 4.527 -0.000 0.000 0.333 98 F C 1.013 176.823 175.800 0.017 0.000 1.095 98 F CA -0.532 57.400 58.000 -0.113 0.000 1.038 98 F CB 1.940 40.892 39.000 -0.081 0.000 1.156 98 F HN 0.764 nan 8.300 nan 0.000 0.483 99 A N 2.310 125.419 122.820 0.481 0.000 2.354 99 A HA 0.677 4.997 4.320 -0.000 0.000 0.269 99 A C -0.397 177.317 177.584 0.217 0.000 1.109 99 A CA -0.440 51.886 52.037 0.483 0.000 0.800 99 A CB 0.281 19.515 19.000 0.390 0.000 1.045 99 A HN 0.827 nan 8.150 nan 0.000 0.489 100 A N 2.351 125.282 122.820 0.186 0.000 2.290 100 A HA 0.651 4.971 4.320 -0.000 0.000 0.310 100 A C -0.395 177.206 177.584 0.029 0.000 1.202 100 A CA -0.347 51.727 52.037 0.063 0.000 0.837 100 A CB 0.089 19.126 19.000 0.062 0.000 1.139 100 A HN 0.804 nan 8.150 nan 0.000 0.509 101 L N 4.016 125.218 121.223 -0.035 0.000 2.365 101 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 101 L C -2.153 174.666 176.870 -0.084 0.000 1.000 101 L CA -1.975 52.828 54.840 -0.062 0.000 0.819 101 L CB 2.819 44.814 42.059 -0.107 0.000 1.284 101 L HN 0.515 nan 8.230 nan 0.000 0.418 102 P HA 0.158 nan 4.420 nan 0.000 0.219 102 P C 0.630 177.890 177.300 -0.068 0.000 1.832 102 P CA -0.189 62.880 63.100 -0.051 0.000 1.014 102 P CB 0.292 31.973 31.700 -0.032 0.000 1.939 103 L N 0.973 122.140 121.223 -0.093 0.000 2.633 103 L HA -0.157 4.183 4.340 -0.000 0.000 0.235 103 L C 2.363 179.315 176.870 0.138 0.000 1.163 103 L CA 0.766 55.566 54.840 -0.067 0.000 0.859 103 L CB -0.494 41.428 42.059 -0.229 0.000 0.973 103 L HN 0.225 nan 8.230 nan 0.000 0.451 104 Q N -0.911 118.943 119.800 0.089 0.000 2.488 104 Q HA -0.066 4.274 4.340 -0.000 0.000 0.211 104 Q C 0.138 176.164 176.000 0.043 0.000 0.967 104 Q CA 0.680 56.546 55.803 0.104 0.000 0.926 104 Q CB -0.161 28.617 28.738 0.067 0.000 0.992 104 Q HN 0.318 nan 8.270 nan 0.000 0.506 105 D N 0.567 120.968 120.400 0.002 0.000 2.375 105 D HA 0.234 4.874 4.640 -0.000 0.000 0.259 105 D C -2.169 174.086 176.300 -0.076 0.000 1.235 105 D CA -2.039 51.938 54.000 -0.039 0.000 0.924 105 D CB 1.774 42.557 40.800 -0.029 0.000 1.143 105 D HN -0.252 nan 8.370 nan 0.000 0.529 106 P HA -0.178 nan 4.420 nan 0.000 0.216 106 P C 0.893 178.143 177.300 -0.083 0.000 1.167 106 P CA 1.240 64.233 63.100 -0.178 0.000 0.914 106 P CB 0.432 31.951 31.700 -0.300 0.000 0.793 107 D N -0.999 119.367 120.400 -0.056 0.000 2.117 107 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 107 D C 1.996 178.291 176.300 -0.008 0.000 0.987 107 D CA 1.654 55.644 54.000 -0.016 0.000 0.829 107 D CB -0.802 39.986 40.800 -0.019 0.000 0.961 107 D HN 0.112 nan 8.370 nan 0.000 0.460 108 A N 1.246 124.052 122.820 -0.024 0.000 1.933 108 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 108 A C 2.346 179.919 177.584 -0.019 0.000 1.175 108 A CA 2.100 54.125 52.037 -0.019 0.000 0.628 108 A CB -0.604 18.381 19.000 -0.024 0.000 0.814 108 A HN 0.242 nan 8.150 nan 0.000 0.444 109 A N -0.937 121.853 122.820 -0.050 0.000 1.877 109 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 109 A C 2.306 179.924 177.584 0.057 0.000 1.186 109 A CA 2.283 54.271 52.037 -0.081 0.000 0.620 109 A CB -1.316 17.504 19.000 -0.299 0.000 0.822 109 A HN 0.417 nan 8.150 nan 0.000 0.443 110 T N -0.021 114.615 114.554 0.136 0.000 2.720 110 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 110 T C 1.758 176.521 174.700 0.104 0.000 1.037 110 T CA 1.777 64.017 62.100 0.232 0.000 1.144 110 T CB -0.250 68.723 68.868 0.175 0.000 0.864 110 T HN 0.660 nan 8.240 nan 0.000 0.444 111 E N 0.337 120.569 120.200 0.053 0.000 2.106 111 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 111 E C 2.304 178.911 176.600 0.011 0.000 0.984 111 E CA 0.879 57.292 56.400 0.022 0.000 0.806 111 E CB -0.040 29.665 29.700 0.007 0.000 0.750 111 E HN 0.364 nan 8.360 nan 0.000 0.458 112 E N 0.852 121.060 120.200 0.013 0.000 2.150 112 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 112 E C 1.837 178.438 176.600 0.001 0.000 0.985 112 E CA 0.451 56.848 56.400 -0.006 0.000 0.814 112 E CB -0.084 29.612 29.700 -0.005 0.000 0.752 112 E HN 0.132 nan 8.360 nan 0.000 0.466 113 L N 0.639 121.897 121.223 0.058 0.000 2.056 113 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 113 L C 2.026 178.916 176.870 0.034 0.000 1.078 113 L CA 1.826 56.716 54.840 0.084 0.000 0.749 113 L CB -0.507 41.655 42.059 0.173 0.000 0.901 113 L HN 0.173 nan 8.230 nan 0.000 0.433 114 Q N -0.881 118.931 119.800 0.020 0.000 2.084 114 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 114 Q C 2.361 178.342 176.000 -0.030 0.000 0.978 114 Q CA 1.704 57.507 55.803 -0.000 0.000 0.844 114 Q CB -0.270 28.469 28.738 0.001 0.000 0.898 114 Q HN 0.486 nan 8.270 nan 0.000 0.426 115 R N 0.214 120.682 120.500 -0.052 0.000 2.073 115 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 115 R C 2.245 178.441 176.300 -0.173 0.000 1.134 115 R CA 1.679 57.723 56.100 -0.092 0.000 0.952 115 R CB -0.342 29.903 30.300 -0.093 0.000 0.850 115 R HN 0.302 nan 8.270 nan 0.000 0.433 116 C N -0.191 118.963 119.300 -0.243 0.000 2.429 116 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 116 C C 2.650 177.473 174.990 -0.278 0.000 1.262 116 C CA 0.541 59.242 59.018 -0.529 0.000 1.733 116 C CB -0.599 26.831 27.740 -0.518 0.000 2.010 116 C HN 0.385 nan 8.230 nan 0.000 0.483 117 V N 1.760 121.640 119.914 -0.056 0.000 2.283 117 V HA -0.141 3.979 4.120 -0.000 0.000 0.243 117 V C 2.144 178.250 176.094 0.020 0.000 1.039 117 V CA 1.991 64.320 62.300 0.047 0.000 1.016 117 V CB -0.632 31.236 31.823 0.075 0.000 0.650 117 V HN 0.523 nan 8.190 nan 0.000 0.449 118 N N 0.184 118.880 118.700 -0.008 0.000 2.250 118 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 118 N C 1.379 176.878 175.510 -0.019 0.000 1.017 118 N CA 1.435 54.482 53.050 -0.005 0.000 0.866 118 N CB -0.149 38.334 38.487 -0.006 0.000 0.985 118 N HN 0.476 nan 8.380 nan 0.000 0.429 119 D N 0.095 120.464 120.400 -0.052 0.000 2.323 119 D HA 0.154 4.794 4.640 -0.000 0.000 0.218 119 D C 1.804 178.063 176.300 -0.068 0.000 0.973 119 D CA 0.349 54.314 54.000 -0.058 0.000 0.890 119 D CB 0.159 40.916 40.800 -0.072 0.000 1.011 119 D HN 0.137 nan 8.370 nan 0.000 0.499 120 L N -0.668 120.473 121.223 -0.136 0.000 2.554 120 L HA 0.307 4.647 4.340 -0.000 0.000 0.225 120 L C 1.197 178.113 176.870 0.078 0.000 1.104 120 L CA 0.335 55.101 54.840 -0.124 0.000 0.866 120 L CB 0.134 41.897 42.059 -0.494 0.000 1.047 120 L HN 0.119 nan 8.230 nan 0.000 0.468 121 G N 0.557 109.406 108.800 0.081 0.000 2.160 121 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.251 121 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.251 121 G C 0.234 175.320 174.900 0.310 0.000 1.008 121 G CA -0.302 44.895 45.100 0.162 0.000 0.724 121 G HN 0.252 nan 8.290 nan 0.000 0.514 122 F N -0.640 119.325 119.950 0.025 0.000 2.506 122 F HA 0.282 4.809 4.527 -0.000 0.000 0.351 122 F C 1.882 177.725 175.800 0.073 0.000 1.136 122 F CA -0.207 57.812 58.000 0.032 0.000 1.298 122 F CB 1.147 40.184 39.000 0.062 0.000 1.145 122 F HN 0.118 nan 8.300 nan 0.000 0.593 123 V N 0.072 120.110 119.914 0.206 0.000 3.444 123 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 123 V C 0.470 176.847 176.094 0.472 0.000 1.371 123 V CA 0.556 63.014 62.300 0.264 0.000 1.141 123 V CB -0.562 31.350 31.823 0.150 0.000 1.037 123 V HN 0.959 nan 8.190 nan 0.000 0.433 124 G N -0.860 108.246 108.800 0.509 0.000 2.333 124 G HA2 0.654 4.614 3.960 -0.000 0.000 0.288 124 G HA3 0.654 4.614 3.960 -0.000 0.000 0.288 124 G C -1.324 173.874 174.900 0.497 0.000 1.286 124 G CA -0.045 45.402 45.100 0.578 0.000 0.865 124 G HN 1.155 nan 8.290 nan 0.000 0.506 125 A N -0.952 121.981 122.820 0.188 0.000 2.454 125 A HA 0.898 5.217 4.320 -0.000 0.000 0.302 125 A C -1.334 175.955 177.584 -0.491 0.000 1.079 125 A CA -0.534 51.474 52.037 -0.048 0.000 0.731 125 A CB 1.942 20.910 19.000 -0.054 0.000 1.299 125 A HN 1.838 nan 8.150 nan 0.000 0.413 126 L N 2.263 123.240 121.223 -0.410 0.000 2.406 126 L HA 0.738 5.078 4.340 -0.000 0.000 0.272 126 L C -1.685 174.966 176.870 -0.365 0.000 0.980 126 L CA -0.550 54.001 54.840 -0.483 0.000 0.831 126 L CB 1.787 43.603 42.059 -0.405 0.000 1.253 126 L HN 0.493 nan 8.230 nan 0.000 0.406 127 V N 3.869 123.548 119.914 -0.393 0.000 2.604 127 V HA 0.407 4.527 4.120 -0.000 0.000 0.305 127 V C -0.274 175.818 176.094 -0.003 0.000 1.043 127 V CA -0.825 61.363 62.300 -0.187 0.000 0.888 127 V CB 1.996 33.734 31.823 -0.141 0.000 0.995 127 V HN 0.691 nan 8.190 nan 0.000 0.429 128 N N 4.440 123.126 118.700 -0.024 0.000 3.245 128 N HA 0.315 5.055 4.740 -0.000 0.000 0.296 128 N C 0.794 176.268 175.510 -0.061 0.000 1.254 128 N CA 0.861 53.900 53.050 -0.019 0.000 1.190 128 N CB 0.755 39.171 38.487 -0.119 0.000 1.460 128 N HN 1.069 nan 8.380 nan 0.000 0.538 129 G N 1.471 110.319 108.800 0.080 0.000 2.601 129 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 129 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 129 G C 0.007 174.949 174.900 0.070 0.000 1.289 129 G CA -0.081 45.092 45.100 0.122 0.000 0.920 129 G HN 0.471 nan 8.290 nan 0.000 0.571 130 F N 0.255 120.153 119.950 -0.087 0.000 2.586 130 F HA 0.630 5.157 4.527 -0.000 0.000 0.344 130 F C 0.669 176.348 175.800 -0.203 0.000 1.188 130 F CA -0.206 57.488 58.000 -0.511 0.000 1.359 130 F CB 0.075 38.449 39.000 -1.043 0.000 1.129 130 F HN 0.508 nan 8.300 nan 0.000 0.609 131 S N 0.740 116.499 115.700 0.098 0.000 2.651 131 S HA 0.424 4.894 4.470 -0.000 0.000 0.291 131 S C -0.645 174.081 174.600 0.211 0.000 1.141 131 S CA -0.834 57.461 58.200 0.159 0.000 1.027 131 S CB 1.400 64.740 63.200 0.234 0.000 1.043 131 S HN 0.698 nan 8.310 nan 0.000 0.530 132 Q N 1.068 120.954 119.800 0.143 0.000 2.342 132 Q HA 0.564 4.904 4.340 -0.000 0.000 0.267 132 Q C -0.971 175.077 176.000 0.079 0.000 1.038 132 Q CA -0.620 55.257 55.803 0.124 0.000 0.832 132 Q CB 1.808 30.613 28.738 0.112 0.000 1.323 132 Q HN 0.476 nan 8.270 nan 0.000 0.448 133 E N 0.687 120.924 120.200 0.062 0.000 2.372 133 E HA 0.436 4.786 4.350 -0.000 0.000 0.279 133 E C -0.052 176.566 176.600 0.030 0.000 0.946 133 E CA 0.422 56.849 56.400 0.045 0.000 0.769 133 E CB 1.756 31.487 29.700 0.052 0.000 1.230 133 E HN 0.682 nan 8.360 nan 0.000 0.442 134 G N 4.792 113.605 108.800 0.021 0.000 2.574 134 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.301 134 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.301 134 G C 0.571 175.479 174.900 0.014 0.000 1.166 134 G CA 1.031 46.140 45.100 0.015 0.000 0.971 134 G HN 0.705 nan 8.290 nan 0.000 0.542 135 D N 1.338 121.745 120.400 0.012 0.000 2.348 135 D HA 0.352 4.992 4.640 -0.000 0.000 0.216 135 D C 2.012 178.321 176.300 0.016 0.000 0.970 135 D CA 1.510 55.516 54.000 0.011 0.000 0.889 135 D CB -0.743 40.061 40.800 0.007 0.000 0.912 135 D HN 2.174 nan 8.370 nan 0.000 0.524 136 G N 0.094 108.907 108.800 0.021 0.000 2.179 136 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 136 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 136 G C 0.820 175.738 174.900 0.029 0.000 1.010 136 G CA 0.420 45.540 45.100 0.033 0.000 0.736 136 G HN 0.348 nan 8.290 nan 0.000 0.513 137 Q N -0.125 119.681 119.800 0.010 0.000 2.280 137 Q HA 0.159 4.499 4.340 -0.000 0.000 0.201 137 Q C 0.488 176.468 176.000 -0.033 0.000 0.890 137 Q CA 0.690 56.491 55.803 -0.004 0.000 0.947 137 Q CB 0.586 29.321 28.738 -0.004 0.000 1.081 137 Q HN 0.500 nan 8.270 nan 0.000 0.502 138 T N 3.396 117.925 114.554 -0.042 0.000 2.847 138 T HA 0.324 4.674 4.350 -0.000 0.000 0.291 138 T C -2.675 171.928 174.700 -0.162 0.000 0.998 138 T CA -1.329 60.719 62.100 -0.086 0.000 0.967 138 T CB 2.332 71.174 68.868 -0.043 0.000 0.954 138 T HN -0.017 nan 8.240 nan 0.000 0.441 139 P HA 0.242 nan 4.420 nan 0.000 0.276 139 P C -0.850 176.134 177.300 -0.526 0.000 1.253 139 P CA -0.359 62.255 63.100 -0.810 0.000 0.766 139 P CB 0.701 31.472 31.700 -1.548 0.000 0.845 140 L N 5.111 126.130 121.223 -0.339 0.000 2.255 140 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 140 L C 0.249 176.794 176.870 -0.543 0.000 1.046 140 L CA -0.869 53.848 54.840 -0.205 0.000 0.816 140 L CB -0.036 42.069 42.059 0.078 0.000 1.197 140 L HN 0.342 nan 8.230 nan 0.000 0.427 141 Y N 1.465 121.584 120.300 -0.302 0.000 2.320 141 Y HA 0.153 4.703 4.550 -0.000 0.000 0.324 141 Y C 0.698 176.379 175.900 -0.364 0.000 1.190 141 Y CA -0.175 57.579 58.100 -0.576 0.000 1.215 141 Y CB 0.767 38.915 38.460 -0.520 0.000 1.221 141 Y HN 0.357 nan 8.280 nan 0.000 0.486 142 Y N 0.081 120.534 120.300 0.255 0.000 2.502 142 Y HA -0.086 4.463 4.550 -0.000 0.000 0.295 142 Y C 1.350 177.476 175.900 0.376 0.000 1.193 142 Y CA -0.120 58.019 58.100 0.064 0.000 1.295 142 Y CB 0.022 38.590 38.460 0.180 0.000 1.059 142 Y HN 0.654 nan 8.280 nan 0.000 0.514 143 D N -0.081 120.541 120.400 0.370 0.000 2.348 143 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 143 D C 0.473 176.922 176.300 0.248 0.000 0.998 143 D CA 0.157 54.291 54.000 0.224 0.000 0.873 143 D CB 0.023 40.887 40.800 0.107 0.000 0.925 143 D HN 0.302 nan 8.370 nan 0.000 0.524 144 L N 0.928 122.361 121.223 0.349 0.000 2.483 144 L HA 0.072 4.412 4.340 -0.000 0.000 0.275 144 L C -1.120 175.947 176.870 0.330 0.000 1.220 144 L CA -1.346 53.689 54.840 0.325 0.000 0.833 144 L CB 0.188 42.475 42.059 0.380 0.000 1.102 144 L HN -0.252 nan 8.230 nan 0.000 0.490 145 P HA -0.241 nan 4.420 nan 0.000 0.216 145 P C 1.263 178.638 177.300 0.124 0.000 1.153 145 P CA 1.116 64.302 63.100 0.144 0.000 0.858 145 P CB -0.025 31.726 31.700 0.084 0.000 0.789 146 Q N -1.348 118.478 119.800 0.043 0.000 2.443 146 Q HA -0.188 4.152 4.340 -0.000 0.000 0.213 146 Q C 0.985 176.861 176.000 -0.207 0.000 0.982 146 Q CA 1.667 57.394 55.803 -0.126 0.000 0.894 146 Q CB -1.133 27.439 28.738 -0.277 0.000 0.947 146 Q HN 0.399 nan 8.270 nan 0.000 0.480 147 Y N -0.055 120.354 120.300 0.182 0.000 2.462 147 Y HA 0.232 4.782 4.550 -0.000 0.000 0.261 147 Y C 2.135 178.217 175.900 0.302 0.000 1.146 147 Y CA -0.473 57.751 58.100 0.206 0.000 1.283 147 Y CB 0.421 39.049 38.460 0.280 0.000 1.090 147 Y HN -0.029 nan 8.280 nan 0.000 0.526 148 R N 0.525 121.266 120.500 0.401 0.000 2.091 148 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 148 R C -0.801 175.659 176.300 0.266 0.000 1.136 148 R CA 1.240 57.569 56.100 0.382 0.000 0.959 148 R CB -1.970 28.489 30.300 0.265 0.000 0.856 148 R HN 0.314 nan 8.270 nan 0.000 0.437 149 P HA -0.129 nan 4.420 nan 0.000 0.216 149 P C 1.312 178.647 177.300 0.058 0.000 1.153 149 P CA 0.865 64.026 63.100 0.102 0.000 0.848 149 P CB -0.232 31.513 31.700 0.075 0.000 0.787 150 F N -0.988 118.925 119.950 -0.062 0.000 2.095 150 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 150 F C 1.863 177.522 175.800 -0.235 0.000 1.104 150 F CA 1.404 59.298 58.000 -0.177 0.000 1.232 150 F CB -1.155 37.687 39.000 -0.263 0.000 0.987 150 F HN -0.107 nan 8.300 nan 0.000 0.475 151 W N 0.569 121.685 121.300 -0.306 0.000 2.363 151 W HA -0.030 4.630 4.660 -0.000 0.000 0.296 151 W C 2.704 178.803 176.519 -0.701 0.000 1.212 151 W CA 1.069 58.099 57.345 -0.526 0.000 1.260 151 W CB -1.055 28.232 29.460 -0.290 0.000 1.131 151 W HN 0.161 nan 8.180 nan 0.000 0.530 152 G N 0.010 108.537 108.800 -0.455 0.000 2.422 152 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 152 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 152 G C 1.253 175.990 174.900 -0.272 0.000 1.146 152 G CA 1.445 46.226 45.100 -0.533 0.000 0.769 152 G HN 0.217 nan 8.290 nan 0.000 0.547 153 E N 0.214 120.263 120.200 -0.250 0.000 2.107 153 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 153 E C 2.631 179.092 176.600 -0.231 0.000 0.982 153 E CA 0.603 56.885 56.400 -0.196 0.000 0.809 153 E CB -0.354 29.245 29.700 -0.168 0.000 0.756 153 E HN 0.182 nan 8.360 nan 0.000 0.459 154 V N 0.984 120.661 119.914 -0.395 0.000 2.332 154 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 154 V C 2.434 178.472 176.094 -0.093 0.000 1.055 154 V CA 2.275 64.410 62.300 -0.276 0.000 1.038 154 V CB -0.552 31.074 31.823 -0.329 0.000 0.651 154 V HN 0.406 nan 8.190 nan 0.000 0.450 155 E N 0.492 120.633 120.200 -0.099 0.000 2.106 155 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 155 E C 2.366 178.962 176.600 -0.006 0.000 0.984 155 E CA 1.615 58.002 56.400 -0.021 0.000 0.806 155 E CB -0.108 29.583 29.700 -0.015 0.000 0.750 155 E HN 0.637 nan 8.360 nan 0.000 0.458 156 K N 0.915 121.294 120.400 -0.034 0.000 2.025 156 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 156 K C 2.039 178.640 176.600 0.001 0.000 1.049 156 K CA 1.460 57.742 56.287 -0.008 0.000 0.933 156 K CB -1.094 31.395 32.500 -0.019 0.000 0.714 156 K HN 0.168 nan 8.250 nan 0.000 0.438 157 L N -0.081 121.137 121.223 -0.008 0.000 2.275 157 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 157 L C 0.748 177.639 176.870 0.034 0.000 1.119 157 L CA 0.805 55.654 54.840 0.015 0.000 0.790 157 L CB -0.419 41.649 42.059 0.016 0.000 0.919 157 L HN 0.609 nan 8.230 nan 0.000 0.443 158 D N 0.295 120.713 120.400 0.030 0.000 2.746 158 D HA -0.143 4.497 4.640 -0.000 0.000 0.241 158 D C -0.611 175.721 176.300 0.054 0.000 1.140 158 D CA 0.739 54.763 54.000 0.039 0.000 0.707 158 D CB -0.637 40.183 40.800 0.034 0.000 1.034 158 D HN 0.140 nan 8.370 nan 0.000 0.423 159 V N -1.862 118.099 119.914 0.078 0.000 2.876 159 V HA 0.911 5.030 4.120 -0.000 0.000 0.312 159 V C -2.425 173.752 176.094 0.139 0.000 1.085 159 V CA -2.031 60.344 62.300 0.126 0.000 0.945 159 V CB 2.156 34.094 31.823 0.193 0.000 1.017 159 V HN -0.015 nan 8.190 nan 0.000 0.428 160 P HA 0.340 nan 4.420 nan 0.000 0.272 160 P C -1.303 176.135 177.300 0.230 0.000 1.223 160 P CA 0.088 63.261 63.100 0.121 0.000 0.784 160 P CB 0.281 31.961 31.700 -0.033 0.000 0.923 161 F N 2.604 122.599 119.950 0.074 0.000 2.427 161 F HA 0.388 4.915 4.527 -0.000 0.000 0.348 161 F C -0.977 174.847 175.800 0.040 0.000 1.125 161 F CA -0.928 57.133 58.000 0.102 0.000 0.989 161 F CB 0.621 39.794 39.000 0.290 0.000 1.165 161 F HN 0.226 nan 8.300 nan 0.000 0.442 162 Y N 7.655 127.718 120.300 -0.395 0.000 2.477 162 Y HA 0.385 4.934 4.550 -0.000 0.000 0.349 162 Y C -0.691 175.111 175.900 -0.163 0.000 0.977 162 Y CA -0.997 56.942 58.100 -0.269 0.000 1.214 162 Y CB 0.795 38.921 38.460 -0.557 0.000 1.124 162 Y HN 0.586 nan 8.280 nan 0.000 0.521 163 L N 7.576 128.992 121.223 0.322 0.000 2.334 163 L HA 0.175 4.515 4.340 -0.000 0.000 0.286 163 L C -0.360 176.723 176.870 0.355 0.000 1.108 163 L CA 0.160 55.233 54.840 0.388 0.000 0.875 163 L CB -0.559 41.737 42.059 0.396 0.000 1.246 163 L HN 0.619 nan 8.230 nan 0.000 0.439 164 H N 5.608 124.801 119.070 0.205 0.000 2.488 164 H HA 0.476 5.032 4.556 -0.000 0.000 0.347 164 H C -2.476 172.828 175.328 -0.040 0.000 1.174 164 H CA -1.936 54.186 56.048 0.123 0.000 1.307 164 H CB 1.765 31.521 29.762 -0.010 0.000 1.517 164 H HN 0.400 nan 8.280 nan 0.000 0.554 165 P HA 0.245 nan 4.420 nan 0.000 0.276 165 P C -0.990 175.874 177.300 -0.727 0.000 1.261 165 P CA -0.190 62.511 63.100 -0.665 0.000 0.800 165 P CB 0.909 31.978 31.700 -1.053 0.000 1.066 166 R N -0.756 119.355 120.500 -0.649 0.000 2.712 166 R HA 0.471 4.811 4.340 -0.000 0.000 0.272 166 R C -1.271 174.999 176.300 -0.050 0.000 1.032 166 R CA -0.934 54.912 56.100 -0.424 0.000 0.874 166 R CB 0.519 30.579 30.300 -0.399 0.000 1.256 166 R HN 0.126 nan 8.270 nan 0.000 0.468 167 N N 1.729 120.527 118.700 0.163 0.000 2.513 167 N HA 0.369 5.109 4.740 -0.000 0.000 0.274 167 N C -2.204 173.442 175.510 0.228 0.000 1.189 167 N CA -1.465 51.717 53.050 0.220 0.000 0.975 167 N CB 0.966 39.533 38.487 0.135 0.000 1.157 167 N HN 0.484 nan 8.380 nan 0.000 0.465 168 P HA 0.145 nan 4.420 nan 0.000 0.274 168 P C -0.073 177.404 177.300 0.296 0.000 1.246 168 P CA -0.264 63.075 63.100 0.397 0.000 0.795 168 P CB 0.966 32.850 31.700 0.308 0.000 1.006 169 L N 1.803 123.179 121.223 0.254 0.000 2.452 169 L HA 0.078 4.418 4.340 -0.000 0.000 0.267 169 L C -1.052 175.877 176.870 0.098 0.000 1.188 169 L CA -1.536 53.396 54.840 0.153 0.000 0.821 169 L CB -0.305 41.799 42.059 0.074 0.000 1.102 169 L HN 0.269 nan 8.230 nan 0.000 0.470 170 P HA -0.238 nan 4.420 nan 0.000 0.216 170 P C 1.190 178.514 177.300 0.039 0.000 1.154 170 P CA 1.181 64.310 63.100 0.049 0.000 0.865 170 P CB 0.016 31.732 31.700 0.026 0.000 0.789 171 Q N -1.040 118.774 119.800 0.024 0.000 2.437 171 Q HA -0.111 4.229 4.340 -0.000 0.000 0.210 171 Q C 0.229 176.235 176.000 0.010 0.000 0.972 171 Q CA 1.338 57.146 55.803 0.009 0.000 0.903 171 Q CB -0.674 28.062 28.738 -0.003 0.000 0.967 171 Q HN 0.323 nan 8.270 nan 0.000 0.486 172 D N 0.447 120.863 120.400 0.028 0.000 2.501 172 D HA 0.173 4.812 4.640 -0.000 0.000 0.226 172 D C -0.081 176.271 176.300 0.086 0.000 1.198 172 D CA -0.014 54.006 54.000 0.033 0.000 0.830 172 D CB 0.860 41.669 40.800 0.016 0.000 1.014 172 D HN 0.084 nan 8.370 nan 0.000 0.496 173 S N -0.297 115.462 115.700 0.098 0.000 2.846 173 S HA 0.145 4.615 4.470 -0.000 0.000 0.249 173 S C 1.685 176.338 174.600 0.088 0.000 1.028 173 S CA -0.511 57.803 58.200 0.189 0.000 1.043 173 S CB 1.007 64.356 63.200 0.247 0.000 0.990 173 S HN 0.128 nan 8.310 nan 0.000 0.564 174 R N 1.229 121.730 120.500 0.002 0.000 2.139 174 R HA -0.026 4.314 4.340 -0.000 0.000 0.243 174 R C 1.941 178.187 176.300 -0.089 0.000 1.145 174 R CA 1.212 57.294 56.100 -0.030 0.000 0.976 174 R CB -0.438 29.840 30.300 -0.037 0.000 0.866 174 R HN 0.440 nan 8.270 nan 0.000 0.449 175 I N 0.233 120.673 120.570 -0.217 0.000 2.567 175 I HA -0.275 3.895 4.170 -0.000 0.000 0.257 175 I C 0.748 176.642 176.117 -0.371 0.000 1.184 175 I CA 1.405 62.495 61.300 -0.350 0.000 1.451 175 I CB 0.127 37.814 38.000 -0.522 0.000 1.089 175 I HN 0.176 nan 8.210 nan 0.000 0.441 176 Y N -0.165 120.123 120.300 -0.021 0.000 2.457 176 Y HA 0.163 4.713 4.550 -0.000 0.000 0.263 176 Y C 0.331 176.208 175.900 -0.038 0.000 1.164 176 Y CA -1.028 57.051 58.100 -0.034 0.000 1.274 176 Y CB -0.172 38.259 38.460 -0.047 0.000 1.097 176 Y HN 0.015 nan 8.280 nan 0.000 0.523 177 D N 0.766 121.210 120.400 0.072 0.000 2.487 177 D HA 0.175 4.815 4.640 -0.000 0.000 0.243 177 D C 1.329 177.623 176.300 -0.010 0.000 1.154 177 D CA 1.746 55.752 54.000 0.010 0.000 0.876 177 D CB 0.900 41.698 40.800 -0.003 0.000 1.161 177 D HN 0.545 nan 8.370 nan 0.000 0.478 178 G N 2.803 111.509 108.800 -0.156 0.000 2.199 178 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 178 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 178 G C 0.336 174.789 174.900 -0.744 0.000 0.982 178 G CA -0.188 44.723 45.100 -0.316 0.000 0.632 178 G HN 0.680 nan 8.290 nan 0.000 0.529 179 H N 0.367 119.121 119.070 -0.527 0.000 2.386 179 H HA 0.218 4.774 4.556 -0.000 0.000 0.232 179 H C -1.649 172.996 175.328 -1.138 0.000 1.416 179 H CA -0.591 54.818 56.048 -1.065 0.000 1.285 179 H CB 1.534 31.108 29.762 -0.314 0.000 1.625 179 H HN 0.287 nan 8.280 nan 0.000 0.521 180 P HA -0.166 nan 4.420 nan 0.000 0.219 180 P C 1.193 178.241 177.300 -0.420 0.000 1.146 180 P CA 1.049 63.799 63.100 -0.584 0.000 0.808 180 P CB -0.171 31.265 31.700 -0.441 0.000 0.779 181 W N -0.389 120.896 121.300 -0.025 0.000 2.825 181 W HA 0.149 4.809 4.660 -0.000 0.000 0.243 181 W C 1.569 178.054 176.519 -0.056 0.000 1.293 181 W CA 0.089 57.406 57.345 -0.047 0.000 1.403 181 W CB -1.786 27.665 29.460 -0.016 0.000 1.134 181 W HN -0.173 nan 8.180 nan 0.000 0.666 182 L N 0.453 121.659 121.223 -0.029 0.000 2.585 182 L HA 0.236 4.576 4.340 -0.000 0.000 0.226 182 L C 1.149 177.855 176.870 -0.274 0.000 1.113 182 L CA -0.134 54.708 54.840 0.004 0.000 0.876 182 L CB -0.285 41.853 42.059 0.133 0.000 1.072 182 L HN -0.041 nan 8.230 nan 0.000 0.468 183 L N -0.726 120.262 121.223 -0.390 0.000 2.479 183 L HA 0.458 4.798 4.340 -0.000 0.000 0.249 183 L C 1.252 177.810 176.870 -0.520 0.000 1.178 183 L CA 0.386 54.915 54.840 -0.518 0.000 0.811 183 L CB 0.372 42.190 42.059 -0.402 0.000 1.187 183 L HN 0.240 nan 8.230 nan 0.000 0.480 184 G N 0.535 108.879 108.800 -0.761 0.000 2.562 184 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.250 184 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.250 184 G C -1.889 172.137 174.900 -1.456 0.000 1.269 184 G CA -0.026 44.149 45.100 -1.541 0.000 0.919 184 G HN 0.565 nan 8.290 nan 0.000 0.574 185 P HA -0.049 nan 4.420 nan 0.000 0.225 185 P C 1.670 178.801 177.300 -0.282 0.000 1.148 185 P CA 2.279 65.081 63.100 -0.497 0.000 0.779 185 P CB -0.284 31.233 31.700 -0.304 0.000 0.780 186 T N -2.309 112.105 114.554 -0.233 0.000 2.708 186 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 186 T C 1.284 176.041 174.700 0.096 0.000 1.037 186 T CA 1.318 63.390 62.100 -0.047 0.000 1.146 186 T CB -0.243 68.628 68.868 0.005 0.000 0.865 186 T HN 0.325 nan 8.240 nan 0.000 0.435 187 W N -1.200 119.991 121.300 -0.183 0.000 5.194 187 W HA 0.299 4.959 4.660 -0.000 0.000 0.160 187 W C 2.081 178.546 176.519 -0.089 0.000 1.096 187 W CA 0.339 57.627 57.345 -0.095 0.000 1.802 187 W CB -0.546 28.904 29.460 -0.016 0.000 0.525 187 W HN 0.169 nan 8.180 nan 0.000 1.087 188 A N 1.577 124.372 122.820 -0.042 0.000 1.940 188 A HA -0.243 4.076 4.320 -0.000 0.000 0.221 188 A C 1.844 179.447 177.584 0.031 0.000 1.190 188 A CA 2.271 54.238 52.037 -0.117 0.000 0.647 188 A CB -1.712 16.993 19.000 -0.491 0.000 0.821 188 A HN 0.418 nan 8.150 nan 0.000 0.457 189 F N -0.312 119.505 119.950 -0.223 0.000 2.091 189 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 189 F C 2.948 178.609 175.800 -0.233 0.000 1.103 189 F CA 0.594 58.453 58.000 -0.235 0.000 1.228 189 F CB -0.245 38.552 39.000 -0.339 0.000 0.984 189 F HN 0.373 nan 8.300 nan 0.000 0.477 190 A N -0.052 122.685 122.820 -0.139 0.000 1.858 190 A HA -0.312 4.008 4.320 -0.000 0.000 0.216 190 A C 1.903 179.358 177.584 -0.215 0.000 1.190 190 A CA 1.936 53.820 52.037 -0.255 0.000 0.617 190 A CB -1.045 17.654 19.000 -0.502 0.000 0.827 190 A HN 0.430 nan 8.150 nan 0.000 0.443 191 Q N 0.177 119.814 119.800 -0.272 0.000 2.045 191 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 191 Q C 1.873 177.905 176.000 0.054 0.000 0.991 191 Q CA 2.659 58.419 55.803 -0.071 0.000 0.851 191 Q CB -0.497 28.317 28.738 0.127 0.000 0.911 191 Q HN 0.613 nan 8.270 nan 0.000 0.418 192 E N -0.541 119.730 120.200 0.118 0.000 2.058 192 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 192 E C 1.815 178.548 176.600 0.220 0.000 0.997 192 E CA 2.308 58.833 56.400 0.207 0.000 0.801 192 E CB -0.648 29.198 29.700 0.244 0.000 0.746 192 E HN 0.550 nan 8.360 nan 0.000 0.450 193 T N 0.066 114.703 114.554 0.139 0.000 2.812 193 T HA 0.027 4.377 4.350 -0.000 0.000 0.264 193 T C 1.853 176.648 174.700 0.158 0.000 1.042 193 T CA 1.189 63.387 62.100 0.163 0.000 1.140 193 T CB -0.484 68.433 68.868 0.081 0.000 0.870 193 T HN 0.337 nan 8.240 nan 0.000 0.445 194 A N 1.265 124.125 122.820 0.066 0.000 1.883 194 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 194 A C 2.571 180.166 177.584 0.019 0.000 1.186 194 A CA 1.481 53.524 52.037 0.010 0.000 0.624 194 A CB -1.090 17.868 19.000 -0.070 0.000 0.822 194 A HN 0.347 nan 8.150 nan 0.000 0.444 195 V N -0.679 119.254 119.914 0.033 0.000 2.427 195 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 195 V C 2.379 178.511 176.094 0.063 0.000 1.051 195 V CA 2.261 64.559 62.300 -0.003 0.000 1.048 195 V CB -1.079 30.722 31.823 -0.037 0.000 0.666 195 V HN 0.829 nan 8.190 nan 0.000 0.456 196 H N 0.123 119.230 119.070 0.063 0.000 2.352 196 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 196 H C 2.281 177.716 175.328 0.179 0.000 1.097 196 H CA 1.374 57.512 56.048 0.150 0.000 1.311 196 H CB 0.081 30.044 29.762 0.334 0.000 1.377 196 H HN 0.424 nan 8.280 nan 0.000 0.504 197 A N 0.800 123.820 122.820 0.335 0.000 1.902 197 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 197 A C 2.464 180.199 177.584 0.252 0.000 1.181 197 A CA 1.428 53.670 52.037 0.340 0.000 0.623 197 A CB -0.801 18.368 19.000 0.282 0.000 0.818 197 A HN 0.455 nan 8.150 nan 0.000 0.443 198 L N -1.217 120.069 121.223 0.104 0.000 2.083 198 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 198 L C 2.863 179.832 176.870 0.165 0.000 1.083 198 L CA 1.324 56.207 54.840 0.072 0.000 0.752 198 L CB -0.469 41.501 42.059 -0.149 0.000 0.899 198 L HN 0.374 nan 8.230 nan 0.000 0.433 199 R N -0.004 120.560 120.500 0.106 0.000 2.081 199 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 199 R C 2.300 178.644 176.300 0.074 0.000 1.131 199 R CA 1.185 57.320 56.100 0.059 0.000 0.960 199 R CB -0.392 29.892 30.300 -0.025 0.000 0.856 199 R HN 0.321 nan 8.270 nan 0.000 0.436 200 L N 0.140 121.455 121.223 0.153 0.000 2.042 200 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 200 L C 2.580 179.411 176.870 -0.064 0.000 1.076 200 L CA 1.462 56.313 54.840 0.017 0.000 0.749 200 L CB -0.411 41.715 42.059 0.113 0.000 0.893 200 L HN 0.252 nan 8.230 nan 0.000 0.432 201 M N -0.502 119.217 119.600 0.199 0.000 2.077 201 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 201 M C 2.559 178.641 176.300 -0.363 0.000 1.070 201 M CA 1.913 57.251 55.300 0.064 0.000 1.125 201 M CB -0.544 32.217 32.600 0.267 0.000 1.339 201 M HN 0.300 nan 8.290 nan 0.000 0.409 202 A N 0.424 123.099 122.820 -0.242 0.000 1.972 202 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 202 A C 2.239 179.665 177.584 -0.264 0.000 1.169 202 A CA 2.023 53.790 52.037 -0.450 0.000 0.635 202 A CB -0.928 18.008 19.000 -0.106 0.000 0.810 202 A HN 0.614 nan 8.150 nan 0.000 0.446 203 S N -1.692 113.895 115.700 -0.188 0.000 2.474 203 S HA 0.271 4.741 4.470 -0.000 0.000 0.235 203 S C 1.551 176.038 174.600 -0.188 0.000 0.997 203 S CA 1.294 59.410 58.200 -0.141 0.000 0.949 203 S CB -0.534 62.596 63.200 -0.116 0.000 0.766 203 S HN 1.976 nan 8.310 nan 0.000 0.517 204 G N 0.622 109.235 108.800 -0.312 0.000 2.157 204 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.248 204 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.248 204 G C 0.475 175.158 174.900 -0.362 0.000 0.979 204 G CA 0.334 45.255 45.100 -0.300 0.000 0.650 204 G HN 0.668 nan 8.290 nan 0.000 0.529 205 L N -0.113 120.797 121.223 -0.520 0.000 2.043 205 L HA 0.119 4.459 4.340 -0.000 0.000 0.212 205 L C 2.336 178.796 176.870 -0.684 0.000 1.075 205 L CA 2.736 57.173 54.840 -0.671 0.000 0.752 205 L CB -0.562 40.845 42.059 -1.087 0.000 0.891 205 L HN 0.330 nan 8.230 nan 0.000 0.432 206 F N -0.925 118.836 119.950 -0.315 0.000 2.780 206 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 206 F C 1.983 177.754 175.800 -0.049 0.000 1.146 206 F CA 0.219 58.117 58.000 -0.170 0.000 1.428 206 F CB -0.321 38.605 39.000 -0.122 0.000 1.115 206 F HN 0.149 nan 8.300 nan 0.000 0.583 207 D N 0.445 120.837 120.400 -0.013 0.000 2.162 207 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 207 D C 1.916 178.184 176.300 -0.055 0.000 0.964 207 D CA 0.989 55.016 54.000 0.045 0.000 0.847 207 D CB -0.142 40.667 40.800 0.015 0.000 0.988 207 D HN 0.354 nan 8.370 nan 0.000 0.480 208 E N -0.236 119.858 120.200 -0.177 0.000 2.072 208 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 208 E C 0.325 176.593 176.600 -0.554 0.000 0.982 208 E CA 0.805 56.986 56.400 -0.365 0.000 0.803 208 E CB 0.207 29.642 29.700 -0.441 0.000 0.755 208 E HN 0.313 nan 8.360 nan 0.000 0.453 209 H N -0.312 118.735 119.070 -0.039 0.000 2.380 209 H HA 0.129 4.685 4.556 -0.000 0.000 0.231 209 H C -1.946 173.428 175.328 0.077 0.000 1.415 209 H CA -1.766 54.284 56.048 0.003 0.000 1.433 209 H CB 0.854 30.601 29.762 -0.026 0.000 1.544 209 H HN 0.133 nan 8.280 nan 0.000 0.503 210 P HA -0.087 nan 4.420 nan 0.000 0.225 210 P C 1.044 178.438 177.300 0.156 0.000 1.148 210 P CA 0.704 63.914 63.100 0.184 0.000 0.779 210 P CB 0.344 32.119 31.700 0.125 0.000 0.780 211 R N -0.852 119.733 120.500 0.143 0.000 2.310 211 R HA 0.227 4.567 4.340 -0.000 0.000 0.202 211 R C 0.957 177.319 176.300 0.103 0.000 0.933 211 R CA -0.295 55.866 56.100 0.103 0.000 1.054 211 R CB -0.265 30.086 30.300 0.086 0.000 0.985 211 R HN 0.254 nan 8.270 nan 0.000 0.489 212 L N 1.849 123.163 121.223 0.152 0.000 2.485 212 L HA 0.010 4.350 4.340 -0.000 0.000 0.275 212 L C 0.119 177.024 176.870 0.059 0.000 1.207 212 L CA 0.345 55.270 54.840 0.142 0.000 0.855 212 L CB 0.261 42.451 42.059 0.219 0.000 1.114 212 L HN 0.089 nan 8.230 nan 0.000 0.485 213 N N 3.973 122.699 118.700 0.044 0.000 2.483 213 N HA 0.411 5.151 4.740 -0.000 0.000 0.267 213 N C -0.903 174.585 175.510 -0.038 0.000 0.998 213 N CA -0.449 52.599 53.050 -0.004 0.000 0.918 213 N CB 1.875 40.358 38.487 -0.008 0.000 1.215 213 N HN 0.285 nan 8.380 nan 0.000 0.500 214 I N 3.280 123.688 120.570 -0.270 0.000 2.412 214 I HA 0.499 4.669 4.170 -0.000 0.000 0.296 214 I C 0.484 176.448 176.117 -0.256 0.000 0.987 214 I CA -0.582 60.510 61.300 -0.347 0.000 1.180 214 I CB 1.451 38.851 38.000 -1.000 0.000 1.340 214 I HN 0.260 nan 8.210 nan 0.000 0.455 215 I N 6.215 126.688 120.570 -0.163 0.000 2.509 215 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 215 I C -0.635 175.228 176.117 -0.422 0.000 1.020 215 I CA -0.635 60.484 61.300 -0.301 0.000 1.088 215 I CB 2.245 39.928 38.000 -0.529 0.000 1.267 215 I HN 0.241 nan 8.210 nan 0.000 0.430 216 L N 4.694 125.776 121.223 -0.234 0.000 2.365 216 L HA 0.671 5.011 4.340 -0.000 0.000 0.273 216 L C 0.512 177.318 176.870 -0.107 0.000 1.000 216 L CA -0.517 54.277 54.840 -0.077 0.000 0.819 216 L CB 1.976 44.155 42.059 0.200 0.000 1.284 216 L HN 0.695 nan 8.230 nan 0.000 0.418 217 G N -1.005 107.799 108.800 0.006 0.000 2.532 217 G HA2 0.390 4.350 3.960 -0.000 0.000 0.291 217 G HA3 0.390 4.350 3.960 -0.000 0.000 0.291 217 G C -0.242 174.566 174.900 -0.153 0.000 1.349 217 G CA -0.494 44.548 45.100 -0.097 0.000 1.038 217 G HN 0.923 nan 8.290 nan 0.000 0.518 218 H N -1.691 117.432 119.070 0.088 0.000 2.713 218 H HA -0.150 4.406 4.556 -0.000 0.000 0.311 218 H C 0.977 176.318 175.328 0.022 0.000 1.175 218 H CA 0.358 56.412 56.048 0.009 0.000 1.143 218 H CB -1.318 28.427 29.762 -0.028 0.000 1.434 218 H HN 0.372 nan 8.280 nan 0.000 0.418 219 M N -1.530 118.129 119.600 0.098 0.000 2.461 219 M HA -0.222 4.258 4.480 -0.000 0.000 0.203 219 M C 1.482 177.877 176.300 0.158 0.000 0.428 219 M CA 1.733 57.113 55.300 0.133 0.000 0.509 219 M CB -2.107 30.569 32.600 0.126 0.000 1.851 219 M HN 1.353 nan 8.290 nan 0.000 0.834 220 G N -0.230 108.671 108.800 0.169 0.000 2.141 220 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 220 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 220 G C 0.217 175.187 174.900 0.117 0.000 0.982 220 G CA 0.222 45.452 45.100 0.217 0.000 0.662 220 G HN 0.691 nan 8.290 nan 0.000 0.527 221 E N -2.143 118.109 120.200 0.087 0.000 2.539 221 E HA -0.299 4.051 4.350 -0.000 0.000 0.253 221 E C 1.787 178.327 176.600 -0.100 0.000 1.145 221 E CA 2.234 58.629 56.400 -0.007 0.000 0.738 221 E CB -1.847 27.857 29.700 0.007 0.000 1.308 221 E HN 2.422 nan 8.360 nan 0.000 0.409 222 G N -0.824 107.941 108.800 -0.060 0.000 2.195 222 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.246 222 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.246 222 G C 1.012 175.890 174.900 -0.037 0.000 0.984 222 G CA 0.403 45.460 45.100 -0.071 0.000 0.633 222 G HN 0.315 nan 8.290 nan 0.000 0.525 223 L N 0.702 121.868 121.223 -0.096 0.000 2.012 223 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 223 L C 0.532 177.272 176.870 -0.217 0.000 1.073 223 L CA 2.293 56.978 54.840 -0.258 0.000 0.748 223 L CB -1.284 40.436 42.059 -0.565 0.000 0.891 223 L HN 0.225 nan 8.230 nan 0.000 0.431 224 P HA -0.258 nan 4.420 nan 0.000 0.215 224 P C 1.450 178.834 177.300 0.141 0.000 1.157 224 P CA 1.515 64.681 63.100 0.111 0.000 0.874 224 P CB -0.112 31.733 31.700 0.241 0.000 0.790 225 Y N -0.818 119.503 120.300 0.036 0.000 2.274 225 Y HA -0.132 4.418 4.550 -0.000 0.000 0.290 225 Y C 1.806 177.742 175.900 0.060 0.000 1.145 225 Y CA 1.477 59.609 58.100 0.054 0.000 1.203 225 Y CB -0.214 38.278 38.460 0.054 0.000 0.984 225 Y HN -0.138 nan 8.280 nan 0.000 0.533 226 M N -1.152 118.546 119.600 0.164 0.000 2.333 226 M HA 0.071 4.551 4.480 -0.000 0.000 0.257 226 M C 1.690 178.010 176.300 0.033 0.000 1.078 226 M CA 0.205 55.563 55.300 0.097 0.000 1.005 226 M CB -0.217 32.450 32.600 0.110 0.000 1.444 226 M HN 0.390 nan 8.290 nan 0.000 0.496 227 M N 0.173 119.766 119.600 -0.011 0.000 2.106 227 M HA -0.216 4.264 4.480 -0.000 0.000 0.259 227 M C 1.921 178.273 176.300 0.086 0.000 1.068 227 M CA 2.105 57.374 55.300 -0.052 0.000 1.100 227 M CB -0.685 31.870 32.600 -0.075 0.000 1.351 227 M HN 0.446 nan 8.290 nan 0.000 0.404 228 W N 0.601 121.917 121.300 0.026 0.000 2.335 228 W HA -0.249 4.411 4.660 -0.000 0.000 0.311 228 W C 2.588 179.218 176.519 0.186 0.000 1.213 228 W CA 2.763 60.187 57.345 0.133 0.000 1.274 228 W CB -0.466 28.990 29.460 -0.007 0.000 1.148 228 W HN 0.284 nan 8.180 nan 0.000 0.498 229 R N 0.324 120.983 120.500 0.264 0.000 2.096 229 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 229 R C 2.233 178.463 176.300 -0.117 0.000 1.127 229 R CA 2.184 58.321 56.100 0.062 0.000 0.968 229 R CB -0.718 29.709 30.300 0.212 0.000 0.861 229 R HN 0.311 nan 8.270 nan 0.000 0.440 230 I N 0.955 121.459 120.570 -0.110 0.000 2.194 230 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 230 I C 1.528 177.554 176.117 -0.152 0.000 1.093 230 I CA 1.521 62.702 61.300 -0.199 0.000 1.355 230 I CB -0.251 37.552 38.000 -0.328 0.000 1.046 230 I HN 0.283 nan 8.210 nan 0.000 0.413 231 D N -1.108 119.179 120.400 -0.187 0.000 2.259 231 D HA -0.036 4.604 4.640 -0.000 0.000 0.216 231 D C 1.925 177.900 176.300 -0.541 0.000 0.961 231 D CA 0.974 54.809 54.000 -0.275 0.000 0.878 231 D CB -0.112 40.434 40.800 -0.424 0.000 1.009 231 D HN 0.427 nan 8.370 nan 0.000 0.490 232 H N 1.243 119.954 119.070 -0.597 0.000 2.539 232 H HA 0.050 4.606 4.556 -0.000 0.000 0.267 232 H C 0.758 175.745 175.328 -0.569 0.000 0.982 232 H CA 0.015 55.590 56.048 -0.789 0.000 1.146 232 H CB 0.579 29.313 29.762 -1.714 0.000 1.382 232 H HN 0.068 nan 8.280 nan 0.000 0.577 233 R N 1.941 122.270 120.500 -0.286 0.000 2.698 233 R HA -0.107 4.232 4.340 -0.000 0.000 0.266 233 R C -0.058 176.222 176.300 -0.034 0.000 1.026 233 R CA -0.031 56.021 56.100 -0.080 0.000 1.102 233 R CB -0.249 30.032 30.300 -0.032 0.000 0.978 233 R HN 0.180 nan 8.270 nan 0.000 0.436 234 N N 0.478 119.225 118.700 0.078 0.000 2.714 234 N HA -0.237 4.502 4.740 -0.000 0.000 0.252 234 N C 0.730 176.231 175.510 -0.014 0.000 1.014 234 N CA 1.056 54.166 53.050 0.100 0.000 0.735 234 N CB -1.294 37.181 38.487 -0.020 0.000 0.924 234 N HN 0.788 nan 8.380 nan 0.000 0.540 235 A N 0.439 123.316 122.820 0.095 0.000 2.024 235 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 235 A C 1.943 179.575 177.584 0.080 0.000 1.164 235 A CA 1.475 53.551 52.037 0.064 0.000 0.643 235 A CB -0.770 18.322 19.000 0.153 0.000 0.806 235 A HN 0.741 nan 8.150 nan 0.000 0.451 236 W N -0.053 121.265 121.300 0.031 0.000 2.421 236 W HA 0.064 4.724 4.660 -0.000 0.000 0.270 236 W C -0.258 176.266 176.519 0.008 0.000 1.233 236 W CA 0.737 58.096 57.345 0.024 0.000 1.226 236 W CB -1.207 28.268 29.460 0.026 0.000 1.121 236 W HN 0.039 nan 8.180 nan 0.000 0.579 237 V N 4.819 124.286 119.914 -0.745 0.000 2.352 237 V HA 0.015 4.135 4.120 -0.000 0.000 0.253 237 V C 0.720 176.617 176.094 -0.329 0.000 1.083 237 V CA 0.062 61.921 62.300 -0.735 0.000 0.993 237 V CB 0.159 31.505 31.823 -0.796 0.000 1.111 237 V HN -0.088 nan 8.190 nan 0.000 0.490 238 K N 6.224 126.501 120.400 -0.205 0.000 3.006 238 K HA 0.396 4.716 4.320 -0.000 0.000 0.262 238 K C -0.535 175.990 176.600 -0.125 0.000 1.289 238 K CA 0.153 56.368 56.287 -0.120 0.000 1.245 238 K CB 0.048 32.517 32.500 -0.052 0.000 1.614 238 K HN 0.511 nan 8.250 nan 0.000 0.322 239 L N 2.247 123.374 121.223 -0.160 0.000 2.346 239 L HA 0.416 4.756 4.340 -0.000 0.000 0.274 239 L C -1.855 174.922 176.870 -0.156 0.000 1.007 239 L CA -2.157 52.595 54.840 -0.146 0.000 0.818 239 L CB 1.766 43.729 42.059 -0.159 0.000 1.284 239 L HN 0.143 nan 8.230 nan 0.000 0.424 240 P HA 0.195 nan 4.420 nan 0.000 0.268 240 P C -2.552 174.599 177.300 -0.248 0.000 1.205 240 P CA -0.844 62.150 63.100 -0.175 0.000 0.771 240 P CB -0.277 31.337 31.700 -0.144 0.000 0.858 241 P HA 0.091 nan 4.420 nan 0.000 0.266 241 P C 1.064 178.018 177.300 -0.576 0.000 1.193 241 P CA -0.071 62.686 63.100 -0.573 0.000 0.770 241 P CB 0.490 31.576 31.700 -1.024 0.000 0.836 242 R N 2.051 122.283 120.500 -0.447 0.000 2.153 242 R HA -0.043 4.297 4.340 -0.000 0.000 0.218 242 R C 0.403 176.585 176.300 -0.196 0.000 1.072 242 R CA 0.351 56.298 56.100 -0.255 0.000 0.990 242 R CB -0.277 29.948 30.300 -0.125 0.000 0.889 242 R HN 0.561 nan 8.270 nan 0.000 0.452 243 Y N -0.323 119.952 120.300 -0.040 0.000 2.511 243 Y HA 0.214 4.764 4.550 -0.000 0.000 0.347 243 Y C -1.659 174.202 175.900 -0.066 0.000 1.257 243 Y CA -2.870 55.201 58.100 -0.049 0.000 1.469 243 Y CB -0.591 37.834 38.460 -0.059 0.000 1.353 243 Y HN -0.117 nan 8.280 nan 0.000 0.617 244 P HA -0.078 nan 4.420 nan 0.000 0.220 244 P C 0.291 177.661 177.300 0.118 0.000 1.148 244 P CA 1.298 64.453 63.100 0.092 0.000 0.803 244 P CB -0.347 31.374 31.700 0.035 0.000 0.782 245 A N 1.219 124.147 122.820 0.181 0.000 2.531 245 A HA 0.004 4.324 4.320 -0.000 0.000 0.236 245 A C 1.522 179.259 177.584 0.254 0.000 1.062 245 A CA 0.231 52.331 52.037 0.104 0.000 0.760 245 A CB 0.256 19.155 19.000 -0.169 0.000 0.995 245 A HN -0.018 nan 8.150 nan 0.000 0.501 246 K N 1.394 121.919 120.400 0.208 0.000 2.228 246 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 246 K C 1.080 177.765 176.600 0.142 0.000 1.051 246 K CA 1.128 57.504 56.287 0.148 0.000 0.960 246 K CB 0.010 32.572 32.500 0.104 0.000 0.743 246 K HN 0.746 nan 8.250 nan 0.000 0.458 247 R N 0.022 120.646 120.500 0.207 0.000 3.287 247 R HA 0.391 4.731 4.340 -0.000 0.000 0.221 247 R C 0.097 176.412 176.300 0.026 0.000 1.684 247 R CA -0.820 55.287 56.100 0.012 0.000 0.976 247 R CB 0.629 30.799 30.300 -0.216 0.000 2.102 247 R HN -0.123 nan 8.270 nan 0.000 0.541 248 R N -0.068 120.335 120.500 -0.161 0.000 2.573 248 R HA 0.257 4.597 4.340 -0.000 0.000 0.272 248 R C 0.818 177.016 176.300 -0.169 0.000 1.009 248 R CA -0.411 55.624 56.100 -0.109 0.000 1.059 248 R CB 0.535 30.778 30.300 -0.095 0.000 1.112 248 R HN 0.393 nan 8.270 nan 0.000 0.517 249 F N 1.372 121.314 119.950 -0.014 0.000 2.126 249 F HA -0.270 4.256 4.527 -0.000 0.000 0.299 249 F C 2.464 178.255 175.800 -0.015 0.000 1.096 249 F CA 1.612 59.617 58.000 0.008 0.000 1.255 249 F CB -0.243 38.698 39.000 -0.098 0.000 0.997 249 F HN 0.559 nan 8.300 nan 0.000 0.479 250 M N -0.848 118.836 119.600 0.140 0.000 2.267 250 M HA -0.173 4.306 4.480 -0.000 0.000 0.263 250 M C 1.215 177.544 176.300 0.049 0.000 1.063 250 M CA 1.865 57.237 55.300 0.121 0.000 1.090 250 M CB -0.670 32.001 32.600 0.117 0.000 1.392 250 M HN -0.037 nan 8.290 nan 0.000 0.422 251 D N 0.602 120.929 120.400 -0.121 0.000 2.097 251 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 251 D C 1.963 178.112 176.300 -0.252 0.000 0.984 251 D CA 1.659 55.504 54.000 -0.260 0.000 0.826 251 D CB -0.555 39.951 40.800 -0.489 0.000 0.973 251 D HN 0.611 nan 8.370 nan 0.000 0.460 252 Y N -0.327 119.983 120.300 0.018 0.000 2.314 252 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 252 Y C 2.250 178.156 175.900 0.010 0.000 1.129 252 Y CA 0.225 58.311 58.100 -0.023 0.000 1.201 252 Y CB -0.313 38.158 38.460 0.018 0.000 0.999 252 Y HN -0.099 nan 8.280 nan 0.000 0.541 253 F N 1.476 121.400 119.950 -0.043 0.000 2.146 253 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 253 F C 1.794 177.565 175.800 -0.048 0.000 1.096 253 F CA 1.339 59.226 58.000 -0.188 0.000 1.275 253 F CB -0.382 38.480 39.000 -0.231 0.000 1.008 253 F HN -0.018 nan 8.300 nan 0.000 0.480 254 N N 0.327 119.012 118.700 -0.024 0.000 2.300 254 N HA -0.095 4.645 4.740 -0.000 0.000 0.179 254 N C 1.566 176.986 175.510 -0.149 0.000 1.016 254 N CA 1.353 54.331 53.050 -0.119 0.000 0.876 254 N CB -0.250 38.220 38.487 -0.027 0.000 0.979 254 N HN 0.499 nan 8.380 nan 0.000 0.432 255 E N -0.319 119.820 120.200 -0.103 0.000 2.251 255 E HA 0.123 4.473 4.350 -0.000 0.000 0.194 255 E C 0.482 177.002 176.600 -0.133 0.000 0.964 255 E CA 0.361 56.700 56.400 -0.101 0.000 0.868 255 E CB 0.158 29.825 29.700 -0.056 0.000 0.828 255 E HN 0.337 nan 8.360 nan 0.000 0.481 256 N N -0.838 117.776 118.700 -0.143 0.000 2.184 256 N HA 0.146 4.886 4.740 -0.000 0.000 0.206 256 N C -0.862 174.413 175.510 -0.392 0.000 1.151 256 N CA -0.034 52.841 53.050 -0.292 0.000 0.878 256 N CB 0.658 38.745 38.487 -0.666 0.000 1.014 256 N HN -0.088 nan 8.380 nan 0.000 0.512 257 F N 0.181 119.852 119.950 -0.465 0.000 2.556 257 F HA 0.478 5.005 4.527 -0.000 0.000 0.327 257 F C 0.329 175.745 175.800 -0.639 0.000 1.059 257 F CA -0.779 56.963 58.000 -0.430 0.000 0.953 257 F CB 1.249 39.985 39.000 -0.440 0.000 1.227 257 F HN -0.046 nan 8.300 nan 0.000 0.478 258 H N 2.455 121.471 119.070 -0.090 0.000 2.851 258 H HA 0.643 5.199 4.556 -0.000 0.000 0.372 258 H C -0.934 174.357 175.328 -0.063 0.000 1.158 258 H CA -0.767 55.221 56.048 -0.099 0.000 1.159 258 H CB 2.904 32.612 29.762 -0.089 0.000 1.757 258 H HN 0.621 nan 8.280 nan 0.000 0.546 259 I N -0.724 119.895 120.570 0.082 0.000 2.785 259 I HA 0.639 4.809 4.170 -0.000 0.000 0.302 259 I C -0.019 176.158 176.117 0.099 0.000 1.069 259 I CA -0.823 60.526 61.300 0.081 0.000 1.045 259 I CB 2.561 40.636 38.000 0.124 0.000 1.236 259 I HN 0.558 nan 8.210 nan 0.000 0.429 260 T N -0.764 113.838 114.554 0.081 0.000 2.940 260 T HA 0.393 4.743 4.350 -0.000 0.000 0.288 260 T C 0.759 175.525 174.700 0.110 0.000 1.045 260 T CA 0.065 62.230 62.100 0.108 0.000 1.018 260 T CB 1.577 70.526 68.868 0.134 0.000 1.151 260 T HN 0.843 nan 8.240 nan 0.000 0.529 261 T N -1.191 113.445 114.554 0.138 0.000 3.169 261 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 261 T C 0.951 175.732 174.700 0.134 0.000 1.111 261 T CA 0.008 62.238 62.100 0.217 0.000 1.010 261 T CB -1.107 68.061 68.868 0.500 0.000 0.984 261 T HN 0.942 nan 8.240 nan 0.000 0.537 262 S N 0.945 116.660 115.700 0.024 0.000 2.593 262 S HA 0.340 4.810 4.470 -0.000 0.000 0.300 262 S C 1.620 176.181 174.600 -0.065 0.000 1.267 262 S CA -0.027 58.174 58.200 0.001 0.000 1.065 262 S CB -0.364 62.771 63.200 -0.110 0.000 0.807 262 S HN 1.360 nan 8.310 nan 0.000 0.499 263 G N 2.069 110.757 108.800 -0.185 0.000 2.337 263 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.290 263 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.290 263 G C 0.153 174.674 174.900 -0.633 0.000 1.003 263 G CA 0.475 45.304 45.100 -0.451 0.000 0.825 263 G HN 0.993 nan 8.290 nan 0.000 0.509 264 N N -0.539 117.665 118.700 -0.827 0.000 2.697 264 N HA 0.232 4.972 4.740 -0.000 0.000 0.253 264 N C -0.173 174.961 175.510 -0.627 0.000 1.604 264 N CA -0.647 52.088 53.050 -0.525 0.000 0.772 264 N CB -0.042 38.337 38.487 -0.180 0.000 1.267 264 N HN 0.173 nan 8.380 nan 0.000 0.510 265 F N 1.014 120.584 119.950 -0.634 0.000 2.640 265 F HA 0.308 4.835 4.527 -0.000 0.000 0.354 265 F C 0.994 175.953 175.800 -1.401 0.000 1.213 265 F CA -0.755 56.292 58.000 -1.588 0.000 1.314 265 F CB 0.254 38.718 39.000 -0.893 0.000 1.679 265 F HN -0.073 nan 8.300 nan 0.000 0.622 266 R N 0.422 120.497 120.500 -0.708 0.000 2.473 266 R HA 0.298 4.638 4.340 -0.000 0.000 0.303 266 R C 0.603 177.093 176.300 0.315 0.000 1.002 266 R CA -0.249 55.792 56.100 -0.098 0.000 0.884 266 R CB 0.901 31.166 30.300 -0.058 0.000 1.173 266 R HN 0.243 nan 8.270 nan 0.000 0.464 267 T N 2.272 117.162 114.554 0.559 0.000 2.720 267 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 267 T C 1.032 175.918 174.700 0.310 0.000 1.037 267 T CA 1.796 64.210 62.100 0.522 0.000 1.144 267 T CB 0.023 69.126 68.868 0.391 0.000 0.864 267 T HN 0.545 nan 8.240 nan 0.000 0.444 268 Q N 0.611 120.545 119.800 0.223 0.000 2.096 268 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 268 Q C 2.642 178.748 176.000 0.177 0.000 0.982 268 Q CA 1.759 57.663 55.803 0.169 0.000 0.850 268 Q CB -0.758 28.057 28.738 0.128 0.000 0.901 268 Q HN 0.431 nan 8.270 nan 0.000 0.422 269 T N 0.774 115.432 114.554 0.174 0.000 2.746 269 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 269 T C 1.609 176.440 174.700 0.219 0.000 1.039 269 T CA 1.040 63.240 62.100 0.165 0.000 1.142 269 T CB -0.276 68.658 68.868 0.110 0.000 0.866 269 T HN 0.146 nan 8.240 nan 0.000 0.444 270 L N 0.999 122.398 121.223 0.294 0.000 2.093 270 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 270 L C 2.075 179.090 176.870 0.241 0.000 1.085 270 L CA 1.450 56.488 54.840 0.331 0.000 0.755 270 L CB -0.612 41.738 42.059 0.484 0.000 0.904 270 L HN 0.266 nan 8.230 nan 0.000 0.435 271 I N -0.420 120.276 120.570 0.209 0.000 2.226 271 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 271 I C 2.230 178.434 176.117 0.146 0.000 1.100 271 I CA 1.553 62.947 61.300 0.156 0.000 1.374 271 I CB -0.493 37.587 38.000 0.133 0.000 1.057 271 I HN 0.329 nan 8.210 nan 0.000 0.413 272 D N 1.138 121.635 120.400 0.162 0.000 2.104 272 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 272 D C 2.166 178.565 176.300 0.164 0.000 0.994 272 D CA 1.744 55.841 54.000 0.162 0.000 0.830 272 D CB 0.038 40.962 40.800 0.208 0.000 0.959 272 D HN 0.294 nan 8.370 nan 0.000 0.452 273 A N 0.246 123.177 122.820 0.184 0.000 1.902 273 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 273 A C 2.560 180.237 177.584 0.156 0.000 1.181 273 A CA 1.202 53.351 52.037 0.187 0.000 0.623 273 A CB -0.816 18.307 19.000 0.205 0.000 0.818 273 A HN 0.386 nan 8.150 nan 0.000 0.443 274 I N -0.394 120.265 120.570 0.148 0.000 2.361 274 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 274 I C 1.742 177.917 176.117 0.097 0.000 1.133 274 I CA 1.059 62.431 61.300 0.119 0.000 1.413 274 I CB -0.147 37.923 38.000 0.116 0.000 1.073 274 I HN 0.274 nan 8.210 nan 0.000 0.424 275 L N -0.256 121.026 121.223 0.098 0.000 2.591 275 L HA 0.024 4.364 4.340 -0.000 0.000 0.228 275 L C 1.989 178.910 176.870 0.085 0.000 1.133 275 L CA 0.250 55.137 54.840 0.078 0.000 0.880 275 L CB -0.159 41.940 42.059 0.066 0.000 1.033 275 L HN 0.210 nan 8.230 nan 0.000 0.450 276 E N -0.259 120.008 120.200 0.112 0.000 2.419 276 E HA 0.113 4.463 4.350 -0.000 0.000 0.197 276 E C 1.826 178.509 176.600 0.138 0.000 0.920 276 E CA 0.491 56.974 56.400 0.138 0.000 1.085 276 E CB 0.528 30.335 29.700 0.180 0.000 1.084 276 E HN 0.307 nan 8.360 nan 0.000 0.490 277 I N 0.139 120.786 120.570 0.128 0.000 3.462 277 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 277 I C 0.231 176.355 176.117 0.012 0.000 1.236 277 I CA 0.911 62.235 61.300 0.040 0.000 1.418 277 I CB 0.620 38.585 38.000 -0.059 0.000 1.102 277 I HN 0.186 nan 8.210 nan 0.000 0.441 278 G N 0.213 109.044 108.800 0.051 0.000 2.712 278 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 278 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 278 G C 0.445 175.382 174.900 0.062 0.000 1.181 278 G CA -0.320 44.809 45.100 0.048 0.000 0.762 278 G HN 0.378 nan 8.290 nan 0.000 0.641 279 A N 0.552 123.417 122.820 0.076 0.000 2.024 279 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 279 A C 1.954 179.596 177.584 0.096 0.000 1.164 279 A CA 2.441 54.537 52.037 0.099 0.000 0.643 279 A CB -0.268 18.789 19.000 0.095 0.000 0.806 279 A HN 0.752 nan 8.150 nan 0.000 0.451 280 D N -0.768 119.674 120.400 0.069 0.000 2.350 280 D HA -0.044 4.596 4.640 -0.000 0.000 0.216 280 D C 1.371 177.722 176.300 0.086 0.000 0.968 280 D CA 0.805 54.847 54.000 0.071 0.000 0.894 280 D CB -0.099 40.729 40.800 0.046 0.000 0.909 280 D HN 0.466 nan 8.370 nan 0.000 0.520 281 R N -0.259 120.277 120.500 0.060 0.000 2.629 281 R HA 0.360 4.700 4.340 -0.000 0.000 0.386 281 R C -0.122 176.234 176.300 0.095 0.000 1.071 281 R CA -0.118 56.012 56.100 0.050 0.000 1.104 281 R CB 1.014 31.217 30.300 -0.163 0.000 1.370 281 R HN 0.056 nan 8.270 nan 0.000 0.574 282 I N 1.672 122.322 120.570 0.134 0.000 2.433 282 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 282 I C -0.575 175.649 176.117 0.178 0.000 1.001 282 I CA -0.875 60.521 61.300 0.160 0.000 1.119 282 I CB 1.868 39.981 38.000 0.187 0.000 1.289 282 I HN -0.139 nan 8.210 nan 0.000 0.438 283 L N 5.261 126.587 121.223 0.172 0.000 2.381 283 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 283 L C -0.535 176.418 176.870 0.138 0.000 0.997 283 L CA -0.762 54.175 54.840 0.162 0.000 0.818 283 L CB 2.091 44.256 42.059 0.177 0.000 1.310 283 L HN 0.393 nan 8.230 nan 0.000 0.416 284 F N 1.535 121.420 119.950 -0.109 0.000 2.459 284 F HA 0.529 5.056 4.527 -0.000 0.000 0.346 284 F C 0.213 176.002 175.800 -0.019 0.000 1.128 284 F CA 0.584 58.443 58.000 -0.235 0.000 1.268 284 F CB 0.944 39.583 39.000 -0.602 0.000 1.161 284 F HN 0.498 nan 8.300 nan 0.000 0.583 285 S N 1.768 116.936 115.700 -0.886 0.000 2.578 285 S HA 0.309 4.779 4.470 -0.000 0.000 0.272 285 S C 0.168 174.423 174.600 -0.575 0.000 1.145 285 S CA -0.128 57.717 58.200 -0.592 0.000 0.835 285 S CB 1.597 64.734 63.200 -0.105 0.000 1.104 285 S HN 0.826 nan 8.310 nan 0.000 0.458 286 T N -1.800 112.610 114.554 -0.240 0.000 3.019 286 T HA 0.296 4.646 4.350 -0.000 0.000 0.247 286 T C 0.274 175.165 174.700 0.318 0.000 0.992 286 T CA 1.050 63.206 62.100 0.093 0.000 1.036 286 T CB -0.089 68.841 68.868 0.104 0.000 1.063 286 T HN 0.595 nan 8.240 nan 0.000 0.476 287 D N -0.311 120.233 120.400 0.240 0.000 3.110 287 D HA -0.126 4.514 4.640 -0.000 0.000 0.214 287 D C -0.377 176.195 176.300 0.454 0.000 1.112 287 D CA 0.459 54.674 54.000 0.359 0.000 0.927 287 D CB -1.667 39.379 40.800 0.410 0.000 1.095 287 D HN 0.679 nan 8.370 nan 0.000 0.429 288 W N 1.619 123.013 121.300 0.158 0.000 2.209 288 W HA 0.180 4.840 4.660 -0.000 0.000 0.344 288 W C -1.731 174.816 176.519 0.047 0.000 1.285 288 W CA -0.395 57.003 57.345 0.088 0.000 1.267 288 W CB 0.400 29.881 29.460 0.036 0.000 1.167 288 W HN 0.046 nan 8.180 nan 0.000 0.574 289 P HA -0.036 nan 4.420 nan 0.000 0.257 289 P C 0.829 177.627 177.300 -0.836 0.000 1.281 289 P CA 0.556 62.700 63.100 -1.593 0.000 0.826 289 P CB -0.219 30.491 31.700 -1.651 0.000 1.237 290 F N 0.293 120.181 119.950 -0.104 0.000 2.661 290 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 290 F C 1.231 177.085 175.800 0.091 0.000 1.137 290 F CA 0.718 58.731 58.000 0.021 0.000 1.454 290 F CB -0.151 38.916 39.000 0.111 0.000 1.103 290 F HN -0.124 nan 8.300 nan 0.000 0.577 291 E N -0.122 120.251 120.200 0.289 0.000 2.314 291 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 291 E C -1.086 175.746 176.600 0.386 0.000 0.884 291 E CA -0.885 55.734 56.400 0.365 0.000 0.753 291 E CB 1.406 31.415 29.700 0.515 0.000 1.213 291 E HN -0.128 nan 8.360 nan 0.000 0.432 292 N N 1.381 120.219 118.700 0.231 0.000 2.513 292 N HA 0.145 4.885 4.740 -0.000 0.000 0.268 292 N C 1.292 176.903 175.510 0.168 0.000 1.180 292 N CA 0.037 53.189 53.050 0.170 0.000 0.948 292 N CB 0.635 38.845 38.487 -0.460 0.000 1.083 292 N HN 0.474 nan 8.380 nan 0.000 0.455 293 I N 0.815 121.446 120.570 0.102 0.000 2.286 293 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 293 I C 1.777 177.740 176.117 -0.257 0.000 1.115 293 I CA 1.089 62.330 61.300 -0.099 0.000 1.392 293 I CB -0.153 37.642 38.000 -0.343 0.000 1.065 293 I HN 0.632 nan 8.210 nan 0.000 0.418 294 D N 0.197 120.329 120.400 -0.448 0.000 2.178 294 D HA -0.250 4.390 4.640 -0.000 0.000 0.201 294 D C 1.798 178.066 176.300 -0.053 0.000 0.980 294 D CA 1.578 55.234 54.000 -0.572 0.000 0.842 294 D CB -0.792 39.783 40.800 -0.376 0.000 0.948 294 D HN 0.522 nan 8.370 nan 0.000 0.472 295 H N 0.844 119.866 119.070 -0.079 0.000 2.321 295 H HA -0.009 4.547 4.556 -0.000 0.000 0.300 295 H C 2.385 177.531 175.328 -0.302 0.000 1.087 295 H CA 1.179 57.199 56.048 -0.047 0.000 1.319 295 H CB 0.133 29.960 29.762 0.109 0.000 1.379 295 H HN 0.286 nan 8.280 nan 0.000 0.501 296 A N 0.255 122.828 122.820 -0.410 0.000 1.877 296 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 296 A C 2.529 180.211 177.584 0.162 0.000 1.186 296 A CA 1.802 53.407 52.037 -0.721 0.000 0.620 296 A CB -0.771 18.001 19.000 -0.380 0.000 0.822 296 A HN 0.362 nan 8.150 nan 0.000 0.443 297 S N -0.461 115.360 115.700 0.203 0.000 2.355 297 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 297 S C 1.706 176.392 174.600 0.144 0.000 1.031 297 S CA 1.598 59.920 58.200 0.203 0.000 0.993 297 S CB -0.513 62.770 63.200 0.138 0.000 0.859 297 S HN 0.549 nan 8.310 nan 0.000 0.453 298 D N 0.067 120.541 120.400 0.124 0.000 2.117 298 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 298 D C 1.398 177.769 176.300 0.118 0.000 0.987 298 D CA 1.122 55.190 54.000 0.113 0.000 0.829 298 D CB -0.506 40.369 40.800 0.124 0.000 0.961 298 D HN 0.678 nan 8.370 nan 0.000 0.460 299 W N 0.921 122.240 121.300 0.032 0.000 2.354 299 W HA -0.213 4.447 4.660 -0.000 0.000 0.315 299 W C 2.100 178.694 176.519 0.126 0.000 1.206 299 W CA 0.980 58.372 57.345 0.077 0.000 1.290 299 W CB -0.879 28.640 29.460 0.098 0.000 1.152 299 W HN -0.079 nan 8.180 nan 0.000 0.489 300 F N 2.372 122.138 119.950 -0.308 0.000 2.171 300 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 300 F C 1.997 177.520 175.800 -0.461 0.000 1.090 300 F CA 2.265 59.882 58.000 -0.640 0.000 1.293 300 F CB -0.874 38.029 39.000 -0.161 0.000 1.013 300 F HN -0.150 nan 8.300 nan 0.000 0.486 301 N N 0.427 118.923 118.700 -0.341 0.000 2.289 301 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 301 N C 1.551 176.837 175.510 -0.373 0.000 1.016 301 N CA 1.346 54.188 53.050 -0.347 0.000 0.872 301 N CB -0.469 37.931 38.487 -0.145 0.000 0.973 301 N HN 0.412 nan 8.380 nan 0.000 0.433 302 A N -0.712 121.894 122.820 -0.357 0.000 2.431 302 A HA 0.125 4.445 4.320 -0.000 0.000 0.239 302 A C 0.968 178.354 177.584 -0.329 0.000 1.230 302 A CA -0.234 51.637 52.037 -0.275 0.000 0.928 302 A CB -0.052 18.865 19.000 -0.138 0.000 1.006 302 A HN 0.128 nan 8.150 nan 0.000 0.520 303 T N 0.826 115.041 114.554 -0.566 0.000 2.937 303 T HA 0.129 4.479 4.350 -0.000 0.000 0.316 303 T C 0.530 175.067 174.700 -0.271 0.000 1.079 303 T CA 0.388 62.204 62.100 -0.473 0.000 1.131 303 T CB 0.129 68.531 68.868 -0.777 0.000 1.000 303 T HN 0.236 nan 8.240 nan 0.000 0.549 304 S N 5.125 120.757 115.700 -0.114 0.000 4.120 304 S HA 0.293 4.763 4.470 -0.000 0.000 0.215 304 S C 0.361 174.931 174.600 -0.050 0.000 1.347 304 S CA -0.509 57.653 58.200 -0.063 0.000 0.889 304 S CB -1.520 61.679 63.200 -0.001 0.000 1.585 304 S HN 0.613 nan 8.310 nan 0.000 0.447 305 I N -2.233 118.278 120.570 -0.098 0.000 3.239 305 I HA 0.903 5.073 4.170 -0.000 0.000 0.314 305 I C -0.187 175.886 176.117 -0.073 0.000 1.126 305 I CA -1.926 59.337 61.300 -0.061 0.000 0.973 305 I CB 1.412 39.379 38.000 -0.056 0.000 1.252 305 I HN 0.168 nan 8.210 nan 0.000 0.463 306 A N 1.786 124.582 122.820 -0.040 0.000 2.462 306 A HA 0.219 4.539 4.320 -0.000 0.000 0.243 306 A C 0.973 178.522 177.584 -0.058 0.000 1.076 306 A CA -0.174 51.840 52.037 -0.038 0.000 0.773 306 A CB 0.181 19.173 19.000 -0.012 0.000 1.010 306 A HN 0.835 nan 8.150 nan 0.000 0.493 307 E N 1.797 121.960 120.200 -0.061 0.000 2.118 307 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 307 E C 2.274 178.849 176.600 -0.042 0.000 0.992 307 E CA 1.570 57.927 56.400 -0.072 0.000 0.804 307 E CB -0.561 29.101 29.700 -0.062 0.000 0.741 307 E HN 0.791 nan 8.360 nan 0.000 0.458 308 A N 1.564 124.372 122.820 -0.020 0.000 1.933 308 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 308 A C 1.756 179.352 177.584 0.020 0.000 1.175 308 A CA 1.768 53.806 52.037 0.001 0.000 0.628 308 A CB -0.270 18.734 19.000 0.006 0.000 0.814 308 A HN 0.056 nan 8.150 nan 0.000 0.444 309 D N -1.126 119.285 120.400 0.019 0.000 2.234 309 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 309 D C 2.043 178.393 176.300 0.084 0.000 0.962 309 D CA 0.673 54.705 54.000 0.054 0.000 0.855 309 D CB -0.280 40.551 40.800 0.052 0.000 0.951 309 D HN 0.464 nan 8.370 nan 0.000 0.500 310 R N 0.618 121.120 120.500 0.004 0.000 2.092 310 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 310 R C 1.969 178.351 176.300 0.135 0.000 1.119 310 R CA 0.727 56.810 56.100 -0.029 0.000 0.970 310 R CB -0.044 30.094 30.300 -0.270 0.000 0.864 310 R HN 0.008 nan 8.270 nan 0.000 0.440 311 V N 1.275 121.229 119.914 0.066 0.000 2.358 311 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 311 V C 2.160 178.317 176.094 0.104 0.000 1.047 311 V CA 1.785 64.129 62.300 0.072 0.000 1.035 311 V CB -0.328 31.514 31.823 0.032 0.000 0.658 311 V HN 0.351 nan 8.190 nan 0.000 0.452 312 K N -0.102 120.362 120.400 0.107 0.000 2.001 312 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 312 K C 2.072 178.761 176.600 0.149 0.000 1.048 312 K CA 1.591 57.945 56.287 0.111 0.000 0.932 312 K CB -0.304 32.255 32.500 0.097 0.000 0.715 312 K HN 0.364 nan 8.250 nan 0.000 0.437 313 I N 0.621 121.319 120.570 0.212 0.000 2.315 313 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 313 I C 2.394 178.599 176.117 0.146 0.000 1.117 313 I CA 1.335 62.777 61.300 0.237 0.000 1.404 313 I CB -0.430 37.799 38.000 0.381 0.000 1.071 313 I HN 0.291 nan 8.210 nan 0.000 0.419 314 G N -0.287 108.638 108.800 0.207 0.000 2.551 314 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 314 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 314 G C 1.719 176.645 174.900 0.044 0.000 1.137 314 G CA 0.333 45.433 45.100 -0.000 0.000 0.798 314 G HN 0.296 nan 8.290 nan 0.000 0.536 315 R N -1.074 119.477 120.500 0.085 0.000 4.126 315 R HA -0.014 4.326 4.340 -0.000 0.000 0.128 315 R C 2.574 178.921 176.300 0.079 0.000 0.687 315 R CA 1.190 57.331 56.100 0.069 0.000 1.049 315 R CB -0.666 29.658 30.300 0.041 0.000 1.559 315 R HN 0.196 nan 8.270 nan 0.000 0.455 316 T N 0.018 114.617 114.554 0.074 0.000 2.881 316 T HA -0.040 4.310 4.350 -0.000 0.000 0.270 316 T C 1.384 176.133 174.700 0.080 0.000 1.068 316 T CA 1.396 63.537 62.100 0.069 0.000 1.131 316 T CB -0.357 68.544 68.868 0.056 0.000 0.871 316 T HN 0.159 nan 8.240 nan 0.000 0.479 317 N N 2.229 120.987 118.700 0.097 0.000 2.106 317 N HA 0.097 4.837 4.740 -0.000 0.000 0.188 317 N C 2.276 177.843 175.510 0.096 0.000 1.029 317 N CA 1.608 54.717 53.050 0.098 0.000 0.848 317 N CB -0.885 37.675 38.487 0.123 0.000 1.007 317 N HN 0.624 nan 8.380 nan 0.000 0.423 318 A N 1.442 124.350 122.820 0.146 0.000 1.873 318 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 318 A C 2.206 179.957 177.584 0.279 0.000 1.186 318 A CA 1.050 53.241 52.037 0.257 0.000 0.616 318 A CB -0.395 18.766 19.000 0.269 0.000 0.823 318 A HN 0.214 nan 8.150 nan 0.000 0.442 319 R N -0.922 119.677 120.500 0.165 0.000 2.105 319 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 319 R C 2.509 178.874 176.300 0.108 0.000 1.135 319 R CA 1.537 57.715 56.100 0.131 0.000 0.967 319 R CB -0.305 30.040 30.300 0.075 0.000 0.861 319 R HN 0.579 nan 8.270 nan 0.000 0.442 320 R N 0.814 121.359 120.500 0.074 0.000 2.057 320 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 320 R C 2.264 178.557 176.300 -0.012 0.000 1.136 320 R CA 1.150 57.271 56.100 0.035 0.000 0.952 320 R CB -0.316 30.003 30.300 0.032 0.000 0.848 320 R HN 0.110 nan 8.270 nan 0.000 0.430 321 L N 0.418 121.591 121.223 -0.083 0.000 2.042 321 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 321 L C 1.192 177.815 176.870 -0.413 0.000 1.076 321 L CA 1.818 56.464 54.840 -0.323 0.000 0.749 321 L CB -0.319 41.386 42.059 -0.588 0.000 0.893 321 L HN 0.166 nan 8.230 nan 0.000 0.432 322 F N 0.133 120.082 119.950 -0.002 0.000 2.645 322 F HA 0.215 4.742 4.527 -0.000 0.000 0.300 322 F C 0.881 176.689 175.800 0.013 0.000 1.115 322 F CA -0.415 57.594 58.000 0.014 0.000 1.355 322 F CB -0.430 38.573 39.000 0.005 0.000 1.026 322 F HN -0.054 nan 8.300 nan 0.000 0.536 323 K N 0.912 121.376 120.400 0.106 0.000 3.156 323 K HA -0.211 4.109 4.320 -0.000 0.000 0.266 323 K C -0.114 176.537 176.600 0.085 0.000 0.966 323 K CA 0.106 56.439 56.287 0.077 0.000 0.719 323 K CB -1.896 30.641 32.500 0.062 0.000 1.333 323 K HN 0.405 nan 8.250 nan 0.000 0.468 324 L N 0.000 121.279 121.223 0.093 0.000 2.949 324 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 324 L CA 0.000 54.878 54.840 0.063 0.000 0.813 324 L CB 0.000 42.094 42.059 0.058 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502