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 2cw6_1_D DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPRDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK XXXXXXXESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGXXX XXXXASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.699 174.700 -0.001 0.000 1.109 28 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 28 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 29 L N 3.470 124.693 121.223 -0.000 0.000 2.395 29 L HA 0.489 4.830 4.340 0.003 0.000 0.269 29 L C -1.498 175.374 176.870 0.002 0.000 1.133 29 L CA -1.781 53.059 54.840 0.001 0.000 0.812 29 L CB 0.853 42.913 42.059 0.001 0.000 1.125 29 L HN 0.578 nan 8.230 nan 0.000 0.452 30 P HA 0.110 nan 4.420 nan 0.000 0.274 30 P C -0.325 176.982 177.300 0.012 0.000 1.231 30 P CA -0.528 62.576 63.100 0.007 0.000 0.790 30 P CB 1.146 32.851 31.700 0.008 0.000 0.951 31 K N 1.105 121.513 120.400 0.013 0.000 2.103 31 K HA -0.038 4.284 4.320 0.003 0.000 0.204 31 K C 1.173 177.801 176.600 0.046 0.000 1.052 31 K CA 1.312 57.610 56.287 0.019 0.000 0.945 31 K CB 0.006 32.508 32.500 0.004 0.000 0.722 31 K HN 0.633 nan 8.250 nan 0.000 0.443 32 R N -0.339 120.191 120.500 0.051 0.000 2.725 32 R HA 0.549 4.891 4.340 0.003 0.000 0.277 32 R C -1.008 175.334 176.300 0.071 0.000 0.987 32 R CA -0.719 55.443 56.100 0.102 0.000 0.901 32 R CB 1.530 31.908 30.300 0.130 0.000 1.207 32 R HN -0.289 nan 8.270 nan 0.000 0.463 33 V N 1.957 121.911 119.914 0.067 0.000 2.604 33 V HA 0.360 4.482 4.120 0.003 0.000 0.305 33 V C -0.301 175.810 176.094 0.028 0.000 1.043 33 V CA -0.896 61.423 62.300 0.032 0.000 0.888 33 V CB 2.077 33.906 31.823 0.010 0.000 0.995 33 V HN 0.693 nan 8.190 nan 0.000 0.429 34 K N 5.329 125.740 120.400 0.019 0.000 2.262 34 K HA 0.527 4.848 4.320 0.003 0.000 0.282 34 K C -0.926 175.667 176.600 -0.011 0.000 1.066 34 K CA -0.396 55.898 56.287 0.011 0.000 0.901 34 K CB 0.618 33.128 32.500 0.017 0.000 1.089 34 K HN 0.613 nan 8.250 nan 0.000 0.476 35 I N 4.633 125.189 120.570 -0.023 0.000 2.342 35 I HA 0.129 4.301 4.170 0.003 0.000 0.291 35 I C -0.342 175.751 176.117 -0.039 0.000 1.010 35 I CA -0.998 60.282 61.300 -0.033 0.000 1.308 35 I CB 1.761 39.737 38.000 -0.039 0.000 1.400 35 I HN 0.250 nan 8.210 nan 0.000 0.488 36 V N 5.767 125.657 119.914 -0.040 0.000 2.294 36 V HA 0.154 4.276 4.120 0.003 0.000 0.272 36 V C 0.155 176.227 176.094 -0.035 0.000 1.027 36 V CA -0.609 61.669 62.300 -0.037 0.000 0.823 36 V CB 1.082 32.885 31.823 -0.033 0.000 1.030 36 V HN 0.663 nan 8.190 nan 0.000 0.457 37 E N 4.387 124.568 120.200 -0.031 0.000 2.290 37 E HA 0.229 4.581 4.350 0.003 0.000 0.277 37 E C 0.393 176.999 176.600 0.009 0.000 1.035 37 E CA -0.071 56.317 56.400 -0.020 0.000 0.873 37 E CB 1.423 31.108 29.700 -0.024 0.000 1.029 37 E HN 0.532 nan 8.360 nan 0.000 0.419 38 V N 2.347 122.270 119.914 0.015 0.000 3.159 38 V HA 0.461 4.583 4.120 0.003 0.000 0.333 38 V C 1.206 177.331 176.094 0.052 0.000 1.424 38 V CA 0.440 62.774 62.300 0.057 0.000 1.125 38 V CB 0.386 32.267 31.823 0.096 0.000 1.075 38 V HN 0.597 nan 8.190 nan 0.000 0.482 39 G N 2.345 111.165 108.800 0.034 0.000 2.418 39 G HA2 -0.071 3.891 3.960 0.003 0.000 0.217 39 G HA3 -0.071 3.891 3.960 0.003 0.000 0.217 39 G C 0.220 175.142 174.900 0.038 0.000 1.158 39 G CA 1.453 46.572 45.100 0.032 0.000 0.771 39 G HN 0.628 nan 8.290 nan 0.000 0.545 40 P HA -0.076 nan 4.420 nan 0.000 0.222 40 P C 1.512 178.835 177.300 0.037 0.000 1.147 40 P CA 0.901 64.029 63.100 0.045 0.000 0.790 40 P CB 0.211 31.945 31.700 0.057 0.000 0.780 41 R N 0.210 120.736 120.500 0.043 0.000 2.013 41 R HA 0.031 4.373 4.340 0.003 0.000 0.198 41 R C 1.898 178.216 176.300 0.030 0.000 1.407 41 R CA 0.946 57.066 56.100 0.034 0.000 1.140 41 R CB -1.154 29.174 30.300 0.047 0.000 1.011 41 R HN -0.126 nan 8.270 nan 0.000 0.472 42 D N -0.019 120.412 120.400 0.052 0.000 2.178 42 D HA -0.056 4.586 4.640 0.003 0.000 0.201 42 D C 1.524 177.855 176.300 0.053 0.000 0.980 42 D CA 1.409 55.446 54.000 0.063 0.000 0.842 42 D CB -0.216 40.666 40.800 0.137 0.000 0.948 42 D HN 0.465 nan 8.370 nan 0.000 0.472 43 G N 0.412 109.237 108.800 0.042 0.000 2.424 43 G HA2 -0.122 3.840 3.960 0.003 0.000 0.214 43 G HA3 -0.122 3.840 3.960 0.003 0.000 0.214 43 G C 1.879 176.784 174.900 0.008 0.000 1.202 43 G CA 0.360 45.473 45.100 0.022 0.000 0.793 43 G HN 0.310 nan 8.290 nan 0.000 0.534 44 L N 0.221 121.450 121.223 0.011 0.000 2.046 44 L HA -0.110 4.232 4.340 0.003 0.000 0.208 44 L C 2.984 179.855 176.870 0.002 0.000 1.077 44 L CA 1.516 56.358 54.840 0.004 0.000 0.747 44 L CB -0.554 41.509 42.059 0.008 0.000 0.896 44 L HN 0.341 nan 8.230 nan 0.000 0.432 45 Q N 0.889 120.692 119.800 0.006 0.000 2.197 45 Q HA -0.228 4.113 4.340 0.003 0.000 0.207 45 Q C 0.771 176.773 176.000 0.003 0.000 0.984 45 Q CA 1.920 57.726 55.803 0.005 0.000 0.869 45 Q CB 0.033 28.771 28.738 0.000 0.000 0.906 45 Q HN 0.492 nan 8.270 nan 0.000 0.426 46 N N 0.556 119.256 118.700 -0.000 0.000 2.320 46 N HA 0.096 4.837 4.740 0.003 0.000 0.237 46 N C -1.270 174.229 175.510 -0.019 0.000 1.129 46 N CA -0.064 52.981 53.050 -0.008 0.000 0.854 46 N CB 0.770 39.249 38.487 -0.013 0.000 1.083 46 N HN 0.158 nan 8.380 nan 0.000 0.504 47 E N -0.075 120.116 120.200 -0.015 0.000 2.195 47 E HA 0.310 4.662 4.350 0.003 0.000 0.271 47 E C 0.491 177.080 176.600 -0.018 0.000 0.923 47 E CA -0.552 55.835 56.400 -0.021 0.000 0.790 47 E CB 0.991 30.678 29.700 -0.021 0.000 1.155 47 E HN -0.228 nan 8.360 nan 0.000 0.402 48 K N 1.271 121.658 120.400 -0.022 0.000 2.074 48 K HA -0.034 4.288 4.320 0.003 0.000 0.209 48 K C 0.431 177.021 176.600 -0.018 0.000 1.048 48 K CA 1.273 57.549 56.287 -0.019 0.000 0.926 48 K CB -0.161 32.326 32.500 -0.022 0.000 0.713 48 K HN 0.428 nan 8.250 nan 0.000 0.444 49 N N 0.202 118.889 118.700 -0.022 0.000 2.448 49 N HA 0.341 5.083 4.740 0.003 0.000 0.274 49 N C -0.046 175.452 175.510 -0.020 0.000 1.239 49 N CA -0.366 52.670 53.050 -0.023 0.000 0.982 49 N CB 0.902 39.371 38.487 -0.030 0.000 1.199 49 N HN 0.070 nan 8.380 nan 0.000 0.576 50 I N -2.237 118.320 120.570 -0.021 0.000 2.619 50 I HA 0.542 4.714 4.170 0.003 0.000 0.292 50 I C -0.208 175.894 176.117 -0.025 0.000 1.100 50 I CA -1.178 60.111 61.300 -0.019 0.000 1.043 50 I CB 1.832 39.824 38.000 -0.013 0.000 1.239 50 I HN 0.144 nan 8.210 nan 0.000 0.420 51 V N 1.488 121.388 119.914 -0.023 0.000 2.881 51 V HA 0.713 4.835 4.120 0.003 0.000 0.316 51 V C 0.497 176.582 176.094 -0.015 0.000 1.070 51 V CA -0.501 61.783 62.300 -0.027 0.000 0.976 51 V CB 1.423 33.228 31.823 -0.031 0.000 1.038 51 V HN 0.973 nan 8.190 nan 0.000 0.446 52 S N 1.446 117.139 115.700 -0.012 0.000 2.572 52 S HA 0.137 4.609 4.470 0.003 0.000 0.279 52 S C 1.129 175.734 174.600 0.008 0.000 1.341 52 S CA 0.344 58.543 58.200 -0.003 0.000 1.043 52 S CB 0.728 63.929 63.200 0.001 0.000 0.887 52 S HN 0.930 nan 8.310 nan 0.000 0.516 53 T N 3.495 118.048 114.554 -0.000 0.000 2.699 53 T HA -0.070 4.282 4.350 0.003 0.000 0.268 53 T C -0.633 174.079 174.700 0.020 0.000 1.036 53 T CA 1.821 63.920 62.100 -0.001 0.000 1.147 53 T CB -1.398 67.461 68.868 -0.016 0.000 0.862 53 T HN 0.702 nan 8.240 nan 0.000 0.446 54 P HA 0.017 nan 4.420 nan 0.000 0.218 54 P C 1.647 179.003 177.300 0.093 0.000 1.149 54 P CA 0.732 63.861 63.100 0.047 0.000 0.817 54 P CB -0.183 31.543 31.700 0.043 0.000 0.785 55 V N 0.716 120.693 119.914 0.106 0.000 2.427 55 V HA -0.185 3.937 4.120 0.003 0.000 0.248 55 V C 2.628 178.841 176.094 0.199 0.000 1.051 55 V CA 1.811 64.224 62.300 0.188 0.000 1.048 55 V CB -0.946 30.919 31.823 0.070 0.000 0.666 55 V HN 0.132 nan 8.190 nan 0.000 0.456 56 K N -0.297 120.164 120.400 0.102 0.000 2.097 56 K HA -0.073 4.249 4.320 0.003 0.000 0.205 56 K C 2.001 178.646 176.600 0.074 0.000 1.050 56 K CA 1.442 57.778 56.287 0.081 0.000 0.938 56 K CB -0.251 32.270 32.500 0.036 0.000 0.718 56 K HN 0.397 nan 8.250 nan 0.000 0.442 57 I N 1.240 121.843 120.570 0.056 0.000 2.226 57 I HA -0.288 3.884 4.170 0.003 0.000 0.245 57 I C 2.512 178.643 176.117 0.024 0.000 1.100 57 I CA 1.258 62.576 61.300 0.030 0.000 1.374 57 I CB -0.157 37.854 38.000 0.018 0.000 1.057 57 I HN 0.118 nan 8.210 nan 0.000 0.413 58 K N 0.726 121.146 120.400 0.033 0.000 2.148 58 K HA -0.185 4.137 4.320 0.003 0.000 0.204 58 K C 2.134 178.658 176.600 -0.126 0.000 1.050 58 K CA 0.984 57.223 56.287 -0.081 0.000 0.942 58 K CB 0.004 32.409 32.500 -0.159 0.000 0.724 58 K HN 0.092 nan 8.250 nan 0.000 0.446 59 L N 1.474 122.725 121.223 0.046 0.000 2.017 59 L HA -0.103 4.239 4.340 0.003 0.000 0.208 59 L C 1.791 178.672 176.870 0.018 0.000 1.073 59 L CA 1.613 56.501 54.840 0.080 0.000 0.745 59 L CB -0.309 41.861 42.059 0.186 0.000 0.894 59 L HN 0.203 nan 8.230 nan 0.000 0.432 60 I N -0.396 120.194 120.570 0.033 0.000 2.226 60 I HA -0.259 3.913 4.170 0.003 0.000 0.245 60 I C 1.935 178.053 176.117 0.002 0.000 1.100 60 I CA 1.212 62.538 61.300 0.043 0.000 1.374 60 I CB -0.552 37.491 38.000 0.071 0.000 1.057 60 I HN 0.261 nan 8.210 nan 0.000 0.413 61 D N 0.639 121.030 120.400 -0.015 0.000 2.144 61 D HA -0.165 4.476 4.640 0.003 0.000 0.199 61 D C 2.269 178.492 176.300 -0.128 0.000 0.984 61 D CA 1.372 55.359 54.000 -0.022 0.000 0.834 61 D CB -0.150 40.673 40.800 0.037 0.000 0.955 61 D HN 0.304 nan 8.370 nan 0.000 0.465 62 M N -0.268 119.257 119.600 -0.125 0.000 2.200 62 M HA -0.042 4.439 4.480 0.003 0.000 0.265 62 M C 2.069 178.289 176.300 -0.134 0.000 1.066 62 M CA 0.813 56.030 55.300 -0.138 0.000 1.127 62 M CB -0.008 32.498 32.600 -0.157 0.000 1.379 62 M HN 0.001 nan 8.290 nan 0.000 0.420 63 L N -0.959 120.199 121.223 -0.110 0.000 2.141 63 L HA -0.154 4.188 4.340 0.003 0.000 0.209 63 L C 2.470 179.228 176.870 -0.185 0.000 1.094 63 L CA 0.826 55.605 54.840 -0.103 0.000 0.763 63 L CB -0.595 41.434 42.059 -0.050 0.000 0.908 63 L HN 0.241 nan 8.230 nan 0.000 0.437 64 S N -0.298 115.223 115.700 -0.298 0.000 2.368 64 S HA -0.186 4.285 4.470 0.003 0.000 0.224 64 S C 1.780 176.004 174.600 -0.628 0.000 1.029 64 S CA 1.188 59.048 58.200 -0.566 0.000 0.988 64 S CB -0.180 62.388 63.200 -1.054 0.000 0.838 64 S HN 0.444 nan 8.310 nan 0.000 0.462 65 E N 0.914 120.809 120.200 -0.509 0.000 2.347 65 E HA 0.090 4.441 4.350 0.003 0.000 0.196 65 E C 1.926 178.454 176.600 -0.121 0.000 1.008 65 E CA 0.526 56.787 56.400 -0.232 0.000 0.852 65 E CB -0.099 29.549 29.700 -0.087 0.000 0.783 65 E HN 0.518 nan 8.360 nan 0.000 0.505 66 A N -0.047 122.694 122.820 -0.132 0.000 2.119 66 A HA 0.176 4.498 4.320 0.003 0.000 0.216 66 A C 1.802 179.339 177.584 -0.077 0.000 1.152 66 A CA 1.052 53.040 52.037 -0.082 0.000 0.708 66 A CB -0.071 18.886 19.000 -0.072 0.000 0.805 66 A HN 0.346 nan 8.150 nan 0.000 0.460 67 G N -2.028 106.711 108.800 -0.102 0.000 2.184 67 G HA2 -0.133 3.829 3.960 0.003 0.000 0.206 67 G HA3 -0.133 3.829 3.960 0.003 0.000 0.206 67 G C -0.066 174.782 174.900 -0.086 0.000 0.995 67 G CA -0.097 44.957 45.100 -0.077 0.000 0.651 67 G HN 0.243 nan 8.290 nan 0.000 0.511 68 L N 2.247 123.406 121.223 -0.107 0.000 2.540 68 L HA 0.312 4.654 4.340 0.003 0.000 0.276 68 L C 1.961 178.756 176.870 -0.126 0.000 1.212 68 L CA 1.470 56.248 54.840 -0.105 0.000 0.893 68 L CB 0.786 42.782 42.059 -0.105 0.000 1.138 68 L HN 0.551 nan 8.230 nan 0.000 0.491 69 S N 1.857 117.498 115.700 -0.099 0.000 2.548 69 S HA 0.129 4.600 4.470 0.003 0.000 0.215 69 S C 0.358 174.866 174.600 -0.153 0.000 0.976 69 S CA -0.131 58.008 58.200 -0.102 0.000 0.908 69 S CB 0.387 63.562 63.200 -0.042 0.000 0.781 69 S HN 0.430 nan 8.310 nan 0.000 0.519 70 V N 1.193 121.012 119.914 -0.158 0.000 2.697 70 V HA 0.588 4.709 4.120 0.003 0.000 0.300 70 V C -2.015 173.991 176.094 -0.147 0.000 1.115 70 V CA -0.997 61.205 62.300 -0.165 0.000 0.912 70 V CB 1.630 33.411 31.823 -0.069 0.000 1.024 70 V HN 0.419 nan 8.190 nan 0.000 0.431 71 I N 5.120 125.574 120.570 -0.193 0.000 2.439 71 I HA 0.453 4.625 4.170 0.003 0.000 0.285 71 I C 0.087 176.230 176.117 0.044 0.000 1.021 71 I CA -0.500 60.762 61.300 -0.063 0.000 1.091 71 I CB 2.061 40.037 38.000 -0.039 0.000 1.242 71 I HN 0.668 nan 8.210 nan 0.000 0.439 72 E N 4.644 124.884 120.200 0.067 0.000 1.881 72 E HA 0.057 4.409 4.350 0.003 0.000 0.264 72 E C 0.512 177.179 176.600 0.112 0.000 1.243 72 E CA 0.007 56.471 56.400 0.106 0.000 0.965 72 E CB 0.587 30.361 29.700 0.123 0.000 1.055 72 E HN 0.640 nan 8.360 nan 0.000 0.412 73 T N 2.201 116.843 114.554 0.146 0.000 2.564 73 T HA -0.097 4.255 4.350 0.003 0.000 0.259 73 T C 0.844 175.575 174.700 0.053 0.000 1.087 73 T CA 1.229 63.404 62.100 0.125 0.000 1.184 73 T CB 0.004 68.964 68.868 0.154 0.000 0.864 73 T HN 0.449 nan 8.240 nan 0.000 0.403 74 T N -0.385 114.180 114.554 0.018 0.000 2.816 74 T HA 0.489 4.840 4.350 0.003 0.000 0.299 74 T C -1.818 172.832 174.700 -0.084 0.000 1.230 74 T CA -0.669 61.398 62.100 -0.055 0.000 1.007 74 T CB 1.895 70.681 68.868 -0.136 0.000 1.289 74 T HN 0.105 nan 8.240 nan 0.000 0.508 75 S N 1.613 117.244 115.700 -0.116 0.000 2.498 75 S HA 0.540 5.011 4.470 0.003 0.000 0.324 75 S C -0.895 173.552 174.600 -0.255 0.000 1.071 75 S CA -0.569 57.568 58.200 -0.106 0.000 1.113 75 S CB -0.449 62.710 63.200 -0.068 0.000 0.976 75 S HN 0.488 nan 8.310 nan 0.000 0.462 76 F N 4.932 124.707 119.950 -0.291 0.000 2.613 76 F HA 0.352 4.885 4.527 0.010 0.000 0.341 76 F C 0.445 176.006 175.800 -0.399 0.000 1.288 76 F CA 0.303 57.891 58.000 -0.687 0.000 1.103 76 F CB 0.245 38.988 39.000 -0.430 0.000 1.423 76 F HN 0.330 nan 8.300 nan 0.000 0.651 77 V N 2.013 121.812 119.914 -0.191 0.000 3.114 77 V HA 0.434 4.556 4.120 0.003 0.000 0.308 77 V C -0.241 175.850 176.094 -0.005 0.000 1.168 77 V CA -0.938 61.327 62.300 -0.059 0.000 1.015 77 V CB 2.320 34.129 31.823 -0.023 0.000 1.050 77 V HN 0.380 nan 8.190 nan 0.000 0.433 78 S N 4.907 120.488 115.700 -0.198 0.000 2.737 78 S HA 0.102 4.574 4.470 0.003 0.000 0.315 78 S C -1.694 172.906 174.600 -0.000 0.000 1.236 78 S CA 0.207 58.270 58.200 -0.229 0.000 1.093 78 S CB 0.641 63.342 63.200 -0.832 0.000 0.832 78 S HN 0.686 nan 8.310 nan 0.000 0.507 79 P HA 0.002 nan 4.420 nan 0.000 0.230 79 P C 0.729 178.100 177.300 0.119 0.000 1.158 79 P CA 0.638 63.786 63.100 0.080 0.000 0.769 79 P CB 0.174 31.895 31.700 0.034 0.000 0.807 80 K N -2.465 118.035 120.400 0.167 0.000 2.400 80 K HA 0.037 4.359 4.320 0.003 0.000 0.194 80 K C 1.150 178.008 176.600 0.429 0.000 1.033 80 K CA 0.673 57.113 56.287 0.255 0.000 1.021 80 K CB -0.325 32.338 32.500 0.272 0.000 0.808 80 K HN 0.286 nan 8.250 nan 0.000 0.505 81 W N 0.370 121.696 121.300 0.043 0.000 2.780 81 W HA 0.173 4.826 4.660 -0.012 0.000 0.272 81 W C 0.558 177.094 176.519 0.027 0.000 1.116 81 W CA -0.217 57.151 57.345 0.038 0.000 1.600 81 W CB -0.046 29.444 29.460 0.051 0.000 1.086 81 W HN -0.282 nan 8.180 nan 0.000 0.584 82 V N 4.117 124.196 119.914 0.275 0.000 2.398 82 V HA 0.298 4.420 4.120 0.003 0.000 0.282 82 V C -1.354 174.804 176.094 0.106 0.000 1.014 82 V CA -2.215 60.175 62.300 0.151 0.000 0.838 82 V CB 1.802 33.701 31.823 0.126 0.000 1.018 82 V HN -0.207 nan 8.190 nan 0.000 0.432 83 P HA -0.201 nan 4.420 nan 0.000 0.214 83 P C 1.158 178.474 177.300 0.027 0.000 1.163 83 P CA 1.469 64.597 63.100 0.048 0.000 0.883 83 P CB 0.410 32.132 31.700 0.037 0.000 0.788 84 Q N -0.860 118.953 119.800 0.023 0.000 2.242 84 Q HA -0.160 4.181 4.340 0.003 0.000 0.211 84 Q C 1.877 177.881 176.000 0.007 0.000 0.992 84 Q CA 1.712 57.521 55.803 0.010 0.000 0.889 84 Q CB -0.924 27.820 28.738 0.009 0.000 0.913 84 Q HN 0.224 nan 8.270 nan 0.000 0.422 85 M N -0.644 118.970 119.600 0.023 0.000 2.549 85 M HA 0.281 4.763 4.480 0.003 0.000 0.273 85 M C 1.050 177.383 176.300 0.056 0.000 1.213 85 M CA -0.024 55.294 55.300 0.030 0.000 0.976 85 M CB 0.470 33.091 32.600 0.036 0.000 1.457 85 M HN 0.178 nan 8.290 nan 0.000 0.485 86 G N 0.278 109.073 108.800 -0.008 0.000 2.414 86 G HA2 -0.186 3.775 3.960 0.003 0.000 0.215 86 G HA3 -0.186 3.775 3.960 0.003 0.000 0.215 86 G C 0.778 175.473 174.900 -0.341 0.000 1.188 86 G CA 0.748 45.788 45.100 -0.100 0.000 0.783 86 G HN 0.621 nan 8.290 nan 0.000 0.537 87 D N 1.166 121.438 120.400 -0.214 0.000 2.488 87 D HA -0.031 4.611 4.640 0.003 0.000 0.260 87 D C 1.463 177.615 176.300 -0.245 0.000 1.273 87 D CA 0.451 54.316 54.000 -0.224 0.000 0.912 87 D CB -1.010 39.723 40.800 -0.112 0.000 0.982 87 D HN 0.655 nan 8.370 nan 0.000 0.492 88 H N -1.882 117.073 119.070 -0.192 0.000 2.421 88 H HA -0.072 4.486 4.556 0.004 0.000 0.298 88 H C 1.436 176.509 175.328 -0.425 0.000 1.087 88 H CA 1.635 57.451 56.048 -0.388 0.000 1.330 88 H CB -0.989 28.392 29.762 -0.634 0.000 1.388 88 H HN 0.049 nan 8.280 nan 0.000 0.526 89 T N 1.440 115.937 114.554 -0.096 0.000 2.770 89 T HA -0.136 4.215 4.350 0.003 0.000 0.263 89 T C 1.709 176.433 174.700 0.040 0.000 1.039 89 T CA 1.432 63.614 62.100 0.137 0.000 1.142 89 T CB -0.094 68.893 68.868 0.197 0.000 0.868 89 T HN 0.671 nan 8.240 nan 0.000 0.435 90 E N 1.495 121.676 120.200 -0.031 0.000 2.204 90 E HA -0.041 4.310 4.350 0.003 0.000 0.194 90 E C 2.247 178.830 176.600 -0.027 0.000 0.989 90 E CA 0.632 57.018 56.400 -0.024 0.000 0.824 90 E CB -0.840 28.837 29.700 -0.038 0.000 0.756 90 E HN 0.348 nan 8.360 nan 0.000 0.477 91 V N 1.654 121.539 119.914 -0.048 0.000 2.283 91 V HA -0.218 3.904 4.120 0.003 0.000 0.243 91 V C 2.484 178.555 176.094 -0.038 0.000 1.039 91 V CA 1.537 63.811 62.300 -0.042 0.000 1.016 91 V CB -0.584 31.206 31.823 -0.054 0.000 0.650 91 V HN 0.163 nan 8.190 nan 0.000 0.449 92 L N 0.077 121.280 121.223 -0.033 0.000 2.131 92 L HA -0.162 4.179 4.340 0.003 0.000 0.210 92 L C 2.295 179.160 176.870 -0.007 0.000 1.092 92 L CA 1.970 56.809 54.840 -0.002 0.000 0.759 92 L CB -0.610 41.505 42.059 0.093 0.000 0.903 92 L HN 0.231 nan 8.230 nan 0.000 0.435 93 K N -1.169 119.239 120.400 0.013 0.000 2.186 93 K HA 0.079 4.400 4.320 0.003 0.000 0.202 93 K C 1.869 178.456 176.600 -0.021 0.000 1.052 93 K CA 0.872 57.161 56.287 0.004 0.000 0.965 93 K CB -0.387 32.127 32.500 0.023 0.000 0.746 93 K HN 0.468 nan 8.250 nan 0.000 0.457 94 G N 2.059 110.844 108.800 -0.024 0.000 2.712 94 G HA2 0.014 3.975 3.960 0.003 0.000 0.212 94 G HA3 0.014 3.975 3.960 0.003 0.000 0.212 94 G C 0.778 175.657 174.900 -0.035 0.000 1.142 94 G CA -0.112 44.973 45.100 -0.025 0.000 0.789 94 G HN 0.288 nan 8.290 nan 0.000 0.535 95 I N -2.077 118.454 120.570 -0.065 0.000 2.612 95 I HA 0.461 4.632 4.170 0.003 0.000 0.295 95 I C -0.349 175.706 176.117 -0.104 0.000 1.011 95 I CA -0.994 60.253 61.300 -0.088 0.000 1.326 95 I CB 1.008 38.911 38.000 -0.162 0.000 1.427 95 I HN -0.125 nan 8.210 nan 0.000 0.537 96 Q N 4.243 124.032 119.800 -0.018 0.000 2.304 96 Q HA 0.231 4.573 4.340 0.003 0.000 0.260 96 Q C -0.842 175.168 176.000 0.017 0.000 0.965 96 Q CA -0.539 55.284 55.803 0.033 0.000 0.898 96 Q CB 0.923 29.768 28.738 0.178 0.000 1.196 96 Q HN 0.402 nan 8.270 nan 0.000 0.402 97 K N 3.420 123.796 120.400 -0.040 0.000 2.229 97 K HA 0.207 4.529 4.320 0.003 0.000 0.247 97 K C -0.680 176.069 176.600 0.249 0.000 1.117 97 K CA -0.209 56.081 56.287 0.004 0.000 1.036 97 K CB -0.252 32.235 32.500 -0.021 0.000 1.654 97 K HN 0.381 nan 8.250 nan 0.000 0.405 98 F N 2.562 122.640 119.950 0.213 0.000 2.602 98 F HA 0.073 4.602 4.527 0.003 0.000 0.367 98 F C -1.379 174.513 175.800 0.153 0.000 1.126 98 F CA -1.626 56.475 58.000 0.168 0.000 1.321 98 F CB -0.298 38.805 39.000 0.172 0.000 1.094 98 F HN 0.262 nan 8.300 nan 0.000 0.594 99 P HA 0.206 nan 4.420 nan 0.000 0.271 99 P C 0.414 177.797 177.300 0.139 0.000 1.220 99 P CA 0.670 63.850 63.100 0.133 0.000 0.768 99 P CB 0.667 32.407 31.700 0.065 0.000 0.848 100 G N 2.621 111.479 108.800 0.097 0.000 2.143 100 G HA2 -0.190 3.772 3.960 0.003 0.000 0.248 100 G HA3 -0.190 3.772 3.960 0.003 0.000 0.248 100 G C -0.051 174.870 174.900 0.033 0.000 0.991 100 G CA -0.415 44.721 45.100 0.060 0.000 0.689 100 G HN 0.460 nan 8.290 nan 0.000 0.522 101 I N 0.679 121.272 120.570 0.039 0.000 2.439 101 I HA 0.330 4.502 4.170 0.003 0.000 0.285 101 I C -0.253 175.688 176.117 -0.293 0.000 1.021 101 I CA -1.490 59.730 61.300 -0.135 0.000 1.091 101 I CB 1.214 39.128 38.000 -0.144 0.000 1.242 101 I HN -0.006 nan 8.210 nan 0.000 0.439 102 N N 5.549 124.062 118.700 -0.311 0.000 2.515 102 N HA 0.393 5.135 4.740 0.003 0.000 0.279 102 N C -1.067 174.163 175.510 -0.467 0.000 1.164 102 N CA -0.051 52.866 53.050 -0.221 0.000 0.982 102 N CB 0.695 39.139 38.487 -0.072 0.000 1.170 102 N HN 0.358 nan 8.380 nan 0.000 0.474 103 Y N 0.029 120.364 120.300 0.058 0.000 2.470 103 Y HA 0.309 4.860 4.550 0.002 0.000 0.352 103 Y C -2.157 173.788 175.900 0.075 0.000 0.967 103 Y CA -1.882 56.254 58.100 0.060 0.000 1.121 103 Y CB 0.364 38.860 38.460 0.061 0.000 1.149 103 Y HN 0.431 nan 8.280 nan 0.000 0.641 104 P HA 0.108 nan 4.420 nan 0.000 0.269 104 P C -0.393 177.011 177.300 0.173 0.000 1.217 104 P CA 0.234 63.429 63.100 0.159 0.000 0.783 104 P CB 1.998 33.778 31.700 0.133 0.000 0.898 105 V N -1.373 118.649 119.914 0.182 0.000 2.888 105 V HA 0.420 4.542 4.120 0.003 0.000 0.309 105 V C -0.493 175.720 176.094 0.199 0.000 1.114 105 V CA -1.328 61.087 62.300 0.192 0.000 0.940 105 V CB 1.507 33.496 31.823 0.278 0.000 1.021 105 V HN 0.154 nan 8.190 nan 0.000 0.426 106 L N 3.890 125.208 121.223 0.160 0.000 2.360 106 L HA 0.593 4.935 4.340 0.003 0.000 0.276 106 L C 0.947 177.933 176.870 0.193 0.000 1.121 106 L CA 0.734 55.666 54.840 0.153 0.000 0.845 106 L CB 1.218 43.299 42.059 0.037 0.000 1.143 106 L HN 1.036 nan 8.230 nan 0.000 0.452 107 T N 0.726 115.426 114.554 0.243 0.000 3.064 107 T HA 0.365 4.716 4.350 0.003 0.000 0.367 107 T C -1.739 173.154 174.700 0.323 0.000 1.202 107 T CA -1.489 60.767 62.100 0.261 0.000 1.133 107 T CB 1.301 70.344 68.868 0.291 0.000 1.074 107 T HN 0.385 nan 8.240 nan 0.000 0.519 108 P HA -0.134 nan 4.420 nan 0.000 0.215 108 P C 0.157 177.668 177.300 0.352 0.000 1.157 108 P CA 1.234 64.672 63.100 0.564 0.000 0.868 108 P CB 0.038 32.053 31.700 0.526 0.000 0.788 109 N N -1.848 116.984 118.700 0.221 0.000 2.457 109 N HA 0.225 4.966 4.740 0.003 0.000 0.290 109 N C 0.633 176.228 175.510 0.142 0.000 1.232 109 N CA -0.881 52.262 53.050 0.154 0.000 0.852 109 N CB 0.075 38.612 38.487 0.083 0.000 1.313 109 N HN -0.241 nan 8.380 nan 0.000 0.522 110 L N -0.125 121.158 121.223 0.100 0.000 2.127 110 L HA -0.052 4.290 4.340 0.003 0.000 0.211 110 L C 2.003 178.959 176.870 0.143 0.000 1.089 110 L CA 1.815 56.713 54.840 0.095 0.000 0.757 110 L CB -0.575 41.507 42.059 0.039 0.000 0.899 110 L HN 0.819 nan 8.230 nan 0.000 0.434 111 K N -0.859 119.592 120.400 0.085 0.000 2.001 111 K HA -0.115 4.207 4.320 0.003 0.000 0.208 111 K C 2.032 178.647 176.600 0.024 0.000 1.048 111 K CA 1.328 57.644 56.287 0.049 0.000 0.932 111 K CB -0.706 31.806 32.500 0.020 0.000 0.715 111 K HN 0.449 nan 8.250 nan 0.000 0.437 112 G N 0.625 109.446 108.800 0.035 0.000 2.475 112 G HA2 -0.297 3.665 3.960 0.003 0.000 0.220 112 G HA3 -0.297 3.665 3.960 0.003 0.000 0.220 112 G C 1.334 176.170 174.900 -0.106 0.000 1.125 112 G CA 0.841 45.940 45.100 -0.001 0.000 0.755 112 G HN 0.446 nan 8.290 nan 0.000 0.565 113 F N 1.189 121.067 119.950 -0.120 0.000 2.186 113 F HA 0.073 4.601 4.527 0.002 0.000 0.299 113 F C 2.495 178.168 175.800 -0.212 0.000 1.090 113 F CA 1.628 59.543 58.000 -0.143 0.000 1.307 113 F CB 0.088 39.058 39.000 -0.049 0.000 1.019 113 F HN 0.141 nan 8.300 nan 0.000 0.489 114 E N 0.649 120.805 120.200 -0.073 0.000 2.077 114 E HA -0.118 4.234 4.350 0.003 0.000 0.193 114 E C 2.251 178.652 176.600 -0.331 0.000 0.989 114 E CA 1.372 57.681 56.400 -0.152 0.000 0.800 114 E CB -0.607 29.087 29.700 -0.010 0.000 0.746 114 E HN 0.430 nan 8.360 nan 0.000 0.452 115 A N 0.358 122.940 122.820 -0.398 0.000 1.969 115 A HA 0.003 4.325 4.320 0.003 0.000 0.218 115 A C 2.307 179.256 177.584 -1.057 0.000 1.169 115 A CA 1.677 53.410 52.037 -0.507 0.000 0.635 115 A CB -0.653 18.155 19.000 -0.319 0.000 0.810 115 A HN 0.297 nan 8.150 nan 0.000 0.445 116 A N -0.275 121.675 122.820 -1.451 0.000 1.858 116 A HA -0.039 4.282 4.320 0.003 0.000 0.216 116 A C 2.166 179.371 177.584 -0.632 0.000 1.190 116 A CA 1.907 53.115 52.037 -1.382 0.000 0.617 116 A CB -1.049 17.447 19.000 -0.841 0.000 0.827 116 A HN 0.468 nan 8.150 nan 0.000 0.443 117 V N -0.073 119.457 119.914 -0.640 0.000 2.515 117 V HA -0.178 3.944 4.120 0.003 0.000 0.250 117 V C 2.835 178.775 176.094 -0.258 0.000 1.058 117 V CA 1.635 63.684 62.300 -0.419 0.000 1.064 117 V CB -1.262 30.287 31.823 -0.457 0.000 0.675 117 V HN 0.594 nan 8.190 nan 0.000 0.461 118 A N -0.334 122.319 122.820 -0.278 0.000 2.216 118 A HA 0.264 4.586 4.320 0.003 0.000 0.214 118 A C 1.975 179.511 177.584 -0.080 0.000 1.160 118 A CA 1.394 53.340 52.037 -0.153 0.000 0.725 118 A CB -0.296 18.619 19.000 -0.141 0.000 0.784 118 A HN 0.606 nan 8.150 nan 0.000 0.472 119 A N -2.480 120.293 122.820 -0.077 0.000 2.508 119 A HA 0.491 4.813 4.320 0.003 0.000 0.257 119 A C 1.460 179.072 177.584 0.047 0.000 1.226 119 A CA 0.898 52.975 52.037 0.066 0.000 0.947 119 A CB -0.327 18.866 19.000 0.321 0.000 1.079 119 A HN 1.694 nan 8.150 nan 0.000 0.531 120 G N -1.151 107.638 108.800 -0.017 0.000 2.176 120 G HA2 0.101 4.063 3.960 0.003 0.000 0.232 120 G HA3 0.101 4.063 3.960 0.003 0.000 0.232 120 G C 0.574 175.475 174.900 0.001 0.000 0.986 120 G CA 0.067 45.162 45.100 -0.008 0.000 0.643 120 G HN 1.740 nan 8.290 nan 0.000 0.522 121 A N 0.239 123.056 122.820 -0.004 0.000 2.561 121 A HA 0.499 4.821 4.320 0.003 0.000 0.251 121 A C 1.228 178.803 177.584 -0.015 0.000 1.062 121 A CA 1.492 53.541 52.037 0.019 0.000 0.761 121 A CB 0.098 19.096 19.000 -0.004 0.000 0.986 121 A HN 0.518 nan 8.150 nan 0.000 0.510 122 K N 0.946 121.371 120.400 0.041 0.000 2.352 122 K HA 0.112 4.433 4.320 0.003 0.000 0.194 122 K C 0.416 177.046 176.600 0.049 0.000 1.038 122 K CA 0.569 56.876 56.287 0.033 0.000 1.023 122 K CB 0.559 33.088 32.500 0.048 0.000 0.840 122 K HN 0.839 nan 8.250 nan 0.000 0.519 123 E N 1.141 121.388 120.200 0.079 0.000 2.308 123 E HA 0.234 4.586 4.350 0.003 0.000 0.275 123 E C -1.436 175.247 176.600 0.138 0.000 0.890 123 E CA -0.747 55.719 56.400 0.109 0.000 0.754 123 E CB 2.029 31.796 29.700 0.112 0.000 1.207 123 E HN -0.063 nan 8.360 nan 0.000 0.426 124 V N 0.206 120.222 119.914 0.169 0.000 3.113 124 V HA 0.827 4.949 4.120 0.003 0.000 0.316 124 V C -0.879 175.311 176.094 0.160 0.000 1.125 124 V CA -0.671 61.742 62.300 0.188 0.000 1.026 124 V CB 1.887 33.875 31.823 0.276 0.000 1.080 124 V HN 0.402 nan 8.190 nan 0.000 0.444 125 V N 2.979 122.988 119.914 0.157 0.000 2.623 125 V HA 0.529 4.651 4.120 0.003 0.000 0.304 125 V C -0.184 175.984 176.094 0.123 0.000 1.054 125 V CA -0.354 62.016 62.300 0.117 0.000 0.882 125 V CB 1.499 33.430 31.823 0.179 0.000 1.002 125 V HN 1.018 nan 8.190 nan 0.000 0.424 126 I N 1.789 122.323 120.570 -0.060 0.000 2.577 126 I HA 0.832 5.003 4.170 0.003 0.000 0.305 126 I C -0.844 175.213 176.117 -0.100 0.000 0.986 126 I CA -0.484 60.679 61.300 -0.229 0.000 1.189 126 I CB 1.736 39.236 38.000 -0.834 0.000 1.355 126 I HN 0.576 nan 8.210 nan 0.000 0.476 127 F N 2.052 121.845 119.950 -0.261 0.000 2.518 127 F HA 0.957 5.489 4.527 0.008 0.000 0.323 127 F C -0.192 175.786 175.800 0.296 0.000 1.129 127 F CA -1.127 56.905 58.000 0.054 0.000 0.920 127 F CB 1.011 40.079 39.000 0.113 0.000 1.160 127 F HN 0.724 nan 8.300 nan 0.000 0.440 128 G N 0.727 109.809 108.800 0.472 0.000 2.730 128 G HA2 0.853 4.815 3.960 0.003 0.000 0.289 128 G HA3 0.853 4.815 3.960 0.003 0.000 0.289 128 G C -2.028 173.098 174.900 0.375 0.000 1.341 128 G CA -0.748 44.714 45.100 0.605 0.000 0.932 128 G HN 1.098 nan 8.290 nan 0.000 0.481 129 A N -1.237 121.709 122.820 0.210 0.000 2.430 129 A HA 0.820 5.141 4.320 0.003 0.000 0.300 129 A C 0.499 178.070 177.584 -0.021 0.000 1.124 129 A CA 0.116 52.186 52.037 0.055 0.000 0.766 129 A CB 1.620 20.673 19.000 0.088 0.000 1.328 129 A HN 1.881 nan 8.150 nan 0.000 0.424 130 A N -0.055 122.728 122.820 -0.061 0.000 2.387 130 A HA 0.534 4.856 4.320 0.003 0.000 0.234 130 A C 0.827 178.390 177.584 -0.036 0.000 1.253 130 A CA 0.841 52.847 52.037 -0.052 0.000 0.894 130 A CB -0.348 18.623 19.000 -0.048 0.000 0.963 130 A HN 1.197 nan 8.150 nan 0.000 0.508 131 S N -0.523 115.170 115.700 -0.012 0.000 2.482 131 S HA 0.398 4.870 4.470 0.003 0.000 0.303 131 S C 0.582 175.248 174.600 0.110 0.000 1.091 131 S CA -0.564 57.669 58.200 0.055 0.000 1.057 131 S CB 0.916 64.168 63.200 0.087 0.000 1.031 131 S HN 0.294 nan 8.310 nan 0.000 0.485 132 E N 3.556 123.805 120.200 0.082 0.000 2.015 132 E HA -0.071 4.281 4.350 0.003 0.000 0.191 132 E C 1.864 178.531 176.600 0.112 0.000 0.991 132 E CA 0.935 57.372 56.400 0.062 0.000 0.802 132 E CB -0.280 29.437 29.700 0.027 0.000 0.759 132 E HN 0.592 nan 8.360 nan 0.000 0.447 133 L N 0.297 121.614 121.223 0.156 0.000 2.079 133 L HA -0.167 4.175 4.340 0.003 0.000 0.210 133 L C 2.408 179.476 176.870 0.330 0.000 1.081 133 L CA 1.369 56.312 54.840 0.172 0.000 0.752 133 L CB -1.072 41.122 42.059 0.226 0.000 0.896 133 L HN 0.101 nan 8.230 nan 0.000 0.433 134 F N 1.016 121.148 119.950 0.303 0.000 2.186 134 F HA -0.175 4.354 4.527 0.003 0.000 0.299 134 F C 2.479 178.383 175.800 0.173 0.000 1.090 134 F CA 1.604 59.776 58.000 0.287 0.000 1.307 134 F CB -0.214 38.861 39.000 0.125 0.000 1.019 134 F HN -0.003 nan 8.300 nan 0.000 0.489 135 T N 0.644 115.390 114.554 0.321 0.000 2.746 135 T HA -0.169 4.183 4.350 0.003 0.000 0.267 135 T C 1.870 176.593 174.700 0.037 0.000 1.039 135 T CA 1.583 63.787 62.100 0.174 0.000 1.142 135 T CB -0.131 68.785 68.868 0.081 0.000 0.866 135 T HN 0.212 nan 8.240 nan 0.000 0.444 136 K N 0.816 121.223 120.400 0.011 0.000 2.027 136 K HA 0.128 4.450 4.320 0.003 0.000 0.215 136 K C 1.290 177.845 176.600 -0.076 0.000 1.027 136 K CA 0.185 56.449 56.287 -0.039 0.000 0.967 136 K CB -0.127 32.343 32.500 -0.051 0.000 0.867 136 K HN 0.119 nan 8.250 nan 0.000 0.449 146 S N 0.902 116.426 115.700 -0.293 0.000 2.419 146 S HA -0.037 4.435 4.470 0.003 0.000 0.233 146 S C 1.641 175.881 174.600 -0.599 0.000 1.016 146 S CA 0.634 58.523 58.200 -0.517 0.000 0.974 146 S CB -0.672 62.206 63.200 -0.537 0.000 0.786 146 S HN 0.262 nan 8.310 nan 0.000 0.492 147 F N 2.047 121.826 119.950 -0.285 0.000 2.583 147 F HA -0.067 4.462 4.527 0.003 0.000 0.297 147 F C 2.721 178.485 175.800 -0.061 0.000 1.131 147 F CA 0.425 58.382 58.000 -0.071 0.000 1.467 147 F CB -0.081 38.922 39.000 0.006 0.000 1.097 147 F HN 0.383 nan 8.300 nan 0.000 0.586 148 Q N 0.064 119.883 119.800 0.030 0.000 2.036 148 Q HA -0.073 4.269 4.340 0.003 0.000 0.195 148 Q C 2.002 177.995 176.000 -0.012 0.000 0.971 148 Q CA 0.712 56.523 55.803 0.014 0.000 0.826 148 Q CB -0.192 28.536 28.738 -0.015 0.000 0.896 148 Q HN 0.264 nan 8.270 nan 0.000 0.449 149 R N -0.002 120.429 120.500 -0.116 0.000 2.249 149 R HA -0.074 4.268 4.340 0.003 0.000 0.230 149 R C 1.716 178.084 176.300 0.114 0.000 1.121 149 R CA 1.132 57.196 56.100 -0.061 0.000 0.997 149 R CB -0.092 30.129 30.300 -0.132 0.000 0.867 149 R HN 0.272 nan 8.270 nan 0.000 0.465 150 F N -0.342 119.649 119.950 0.069 0.000 2.220 150 F HA -0.091 4.436 4.527 0.001 0.000 0.290 150 F C 2.391 178.194 175.800 0.005 0.000 1.080 150 F CA -0.001 58.029 58.000 0.051 0.000 1.318 150 F CB -0.113 38.989 39.000 0.169 0.000 1.063 150 F HN 0.056 nan 8.300 nan 0.000 0.498 151 D N 1.271 121.805 120.400 0.223 0.000 2.190 151 D HA -0.199 4.443 4.640 0.003 0.000 0.200 151 D C 2.095 178.411 176.300 0.028 0.000 0.992 151 D CA 1.292 55.347 54.000 0.092 0.000 0.854 151 D CB 0.097 40.935 40.800 0.064 0.000 0.936 151 D HN 0.269 nan 8.370 nan 0.000 0.462 152 A N 0.754 123.592 122.820 0.031 0.000 1.855 152 A HA -0.092 4.230 4.320 0.003 0.000 0.215 152 A C 2.550 180.074 177.584 -0.100 0.000 1.191 152 A CA 1.059 53.084 52.037 -0.021 0.000 0.613 152 A CB -0.704 18.294 19.000 -0.003 0.000 0.829 152 A HN 0.317 nan 8.150 nan 0.000 0.442 153 I N -0.271 120.239 120.570 -0.099 0.000 2.226 153 I HA -0.252 3.920 4.170 0.003 0.000 0.245 153 I C 2.307 178.186 176.117 -0.396 0.000 1.100 153 I CA 1.100 62.215 61.300 -0.307 0.000 1.374 153 I CB -0.400 37.506 38.000 -0.156 0.000 1.057 153 I HN 0.263 nan 8.210 nan 0.000 0.413 154 L N 0.321 121.433 121.223 -0.184 0.000 2.191 154 L HA -0.218 4.124 4.340 0.003 0.000 0.212 154 L C 2.510 179.295 176.870 -0.143 0.000 1.103 154 L CA 1.080 55.833 54.840 -0.145 0.000 0.769 154 L CB -0.418 41.602 42.059 -0.065 0.000 0.908 154 L HN 0.163 nan 8.230 nan 0.000 0.438 155 K N 0.274 120.591 120.400 -0.139 0.000 1.973 155 K HA -0.102 4.220 4.320 0.003 0.000 0.212 155 K C 2.172 178.699 176.600 -0.121 0.000 1.047 155 K CA 1.661 57.887 56.287 -0.102 0.000 0.937 155 K CB -0.707 31.746 32.500 -0.077 0.000 0.721 155 K HN 0.211 nan 8.250 nan 0.000 0.440 156 A N 0.690 123.389 122.820 -0.200 0.000 1.883 156 A HA -0.176 4.145 4.320 0.003 0.000 0.217 156 A C 2.343 179.888 177.584 -0.066 0.000 1.186 156 A CA 2.418 54.368 52.037 -0.146 0.000 0.624 156 A CB -1.181 17.688 19.000 -0.219 0.000 0.822 156 A HN 0.362 nan 8.150 nan 0.000 0.444 157 A N -0.741 121.910 122.820 -0.282 0.000 1.917 157 A HA -0.268 4.054 4.320 0.003 0.000 0.219 157 A C 2.098 179.733 177.584 0.085 0.000 1.182 157 A CA 1.822 53.905 52.037 0.076 0.000 0.633 157 A CB -0.638 18.345 19.000 -0.030 0.000 0.819 157 A HN 0.684 nan 8.150 nan 0.000 0.448 158 Q N -0.502 119.299 119.800 0.001 0.000 2.297 158 Q HA -0.048 4.294 4.340 0.003 0.000 0.204 158 Q C 2.219 178.229 176.000 0.017 0.000 0.962 158 Q CA 1.273 57.080 55.803 0.007 0.000 0.879 158 Q CB -0.065 28.662 28.738 -0.018 0.000 0.947 158 Q HN 0.657 nan 8.270 nan 0.000 0.462 159 S N 0.629 116.343 115.700 0.024 0.000 2.395 159 S HA 0.001 4.473 4.470 0.003 0.000 0.225 159 S C 1.734 176.361 174.600 0.045 0.000 1.027 159 S CA 0.804 59.021 58.200 0.028 0.000 0.965 159 S CB 0.109 63.326 63.200 0.027 0.000 0.812 159 S HN 0.421 nan 8.310 nan 0.000 0.482 160 A N 1.091 123.959 122.820 0.081 0.000 2.302 160 A HA 0.266 4.588 4.320 0.003 0.000 0.219 160 A C 0.763 178.380 177.584 0.056 0.000 1.243 160 A CA -0.123 51.959 52.037 0.076 0.000 0.856 160 A CB -0.832 18.238 19.000 0.116 0.000 0.893 160 A HN 0.616 nan 8.150 nan 0.000 0.491 161 N N -0.982 117.744 118.700 0.044 0.000 2.708 161 N HA -0.153 4.589 4.740 0.003 0.000 0.251 161 N C -0.664 174.863 175.510 0.029 0.000 1.123 161 N CA 0.330 53.394 53.050 0.023 0.000 0.739 161 N CB -0.783 37.709 38.487 0.008 0.000 1.113 161 N HN 0.564 nan 8.380 nan 0.000 0.561 162 I N 1.887 122.500 120.570 0.071 0.000 2.337 162 I HA 0.050 4.222 4.170 0.003 0.000 0.291 162 I C 1.020 177.188 176.117 0.085 0.000 1.046 162 I CA -0.358 60.996 61.300 0.090 0.000 1.324 162 I CB 1.091 39.197 38.000 0.176 0.000 1.409 162 I HN 0.121 nan 8.210 nan 0.000 0.494 163 S N 6.279 122.000 115.700 0.035 0.000 2.579 163 S HA 0.468 4.940 4.470 0.003 0.000 0.275 163 S C -0.312 174.382 174.600 0.158 0.000 1.345 163 S CA -0.728 57.490 58.200 0.029 0.000 1.031 163 S CB 1.442 64.529 63.200 -0.188 0.000 0.892 163 S HN 0.352 nan 8.310 nan 0.000 0.529 164 V N 2.434 122.494 119.914 0.242 0.000 2.656 164 V HA 0.575 4.696 4.120 0.003 0.000 0.307 164 V C 0.126 176.313 176.094 0.156 0.000 1.051 164 V CA -0.906 61.501 62.300 0.179 0.000 0.893 164 V CB 1.632 33.483 31.823 0.047 0.000 0.999 164 V HN 1.002 nan 8.190 nan 0.000 0.426 165 R N 2.169 122.686 120.500 0.028 0.000 2.532 165 R HA 0.752 5.094 4.340 0.003 0.000 0.295 165 R C -0.158 175.996 176.300 -0.244 0.000 0.968 165 R CA -0.309 55.679 56.100 -0.187 0.000 0.916 165 R CB 1.863 32.083 30.300 -0.133 0.000 1.124 165 R HN 0.939 nan 8.270 nan 0.000 0.463 166 G N 2.768 111.376 108.800 -0.321 0.000 2.530 166 G HA2 0.391 4.353 3.960 0.003 0.000 0.316 166 G HA3 0.391 4.353 3.960 0.003 0.000 0.316 166 G C -1.833 172.953 174.900 -0.191 0.000 1.298 166 G CA -0.350 44.519 45.100 -0.385 0.000 0.948 166 G HN 0.452 nan 8.290 nan 0.000 0.486 167 Y N 1.329 121.581 120.300 -0.079 0.000 2.330 167 Y HA 0.466 5.020 4.550 0.006 0.000 0.336 167 Y C 0.111 176.154 175.900 0.239 0.000 1.036 167 Y CA -0.476 57.672 58.100 0.080 0.000 1.125 167 Y CB 2.473 40.994 38.460 0.102 0.000 1.194 167 Y HN 0.289 nan 8.280 nan 0.000 0.469 168 V N 4.467 124.607 119.914 0.377 0.000 2.305 168 V HA 0.238 4.360 4.120 0.003 0.000 0.275 168 V C -0.185 175.971 176.094 0.104 0.000 1.020 168 V CA -0.846 61.621 62.300 0.278 0.000 0.811 168 V CB 0.683 32.627 31.823 0.202 0.000 1.031 168 V HN 0.847 nan 8.190 nan 0.000 0.439 169 S N 2.270 117.980 115.700 0.018 0.000 2.624 169 S HA 0.264 4.736 4.470 0.003 0.000 0.263 169 S C 0.813 175.227 174.600 -0.310 0.000 1.287 169 S CA 0.205 58.279 58.200 -0.210 0.000 0.990 169 S CB 0.918 63.895 63.200 -0.372 0.000 0.950 169 S HN 1.142 nan 8.310 nan 0.000 0.561 170 C N -0.221 118.853 119.300 -0.376 0.000 4.397 170 C HA -0.158 4.304 4.460 0.003 0.000 0.291 170 C C 1.891 176.785 174.990 -0.160 0.000 1.408 170 C CA 0.237 59.073 59.018 -0.302 0.000 1.971 170 C CB -3.124 24.381 27.740 -0.392 0.000 1.258 170 C HN 1.111 nan 8.230 nan 0.000 0.795 171 A N -0.875 121.874 122.820 -0.118 0.000 2.121 171 A HA 0.191 4.513 4.320 0.003 0.000 0.218 171 A C 1.510 179.062 177.584 -0.052 0.000 1.154 171 A CA 1.723 53.721 52.037 -0.064 0.000 0.679 171 A CB -0.130 18.848 19.000 -0.037 0.000 0.795 171 A HN 0.801 nan 8.150 nan 0.000 0.458 172 L N -1.663 119.524 121.223 -0.061 0.000 3.229 172 L HA 0.465 4.807 4.340 0.003 0.000 0.286 172 L C 0.551 177.392 176.870 -0.047 0.000 1.239 172 L CA 0.190 55.004 54.840 -0.043 0.000 1.035 172 L CB 0.439 42.480 42.059 -0.029 0.000 1.408 172 L HN 0.416 nan 8.230 nan 0.000 0.593 173 G N -0.267 108.495 108.800 -0.062 0.000 2.318 173 G HA2 0.123 4.085 3.960 0.003 0.000 0.302 173 G HA3 0.123 4.085 3.960 0.003 0.000 0.302 173 G C -1.919 172.935 174.900 -0.076 0.000 1.633 173 G CA -0.585 44.481 45.100 -0.056 0.000 0.965 173 G HN -0.066 nan 8.290 nan 0.000 0.698 174 C N 3.418 122.684 119.300 -0.056 0.000 2.561 174 C HA 0.894 5.356 4.460 0.003 0.000 0.319 174 C C -1.361 173.590 174.990 -0.065 0.000 1.198 174 C CA -1.810 57.170 59.018 -0.063 0.000 1.665 174 C CB 1.851 29.587 27.740 -0.008 0.000 2.258 174 C HN 0.649 nan 8.230 nan 0.000 0.493 175 P HA 0.074 nan 4.420 nan 0.000 0.249 175 P C 0.032 177.187 177.300 -0.240 0.000 1.241 175 P CA 1.141 64.090 63.100 -0.253 0.000 0.781 175 P CB -0.129 31.340 31.700 -0.385 0.000 1.088 176 Y N -0.327 120.031 120.300 0.098 0.000 2.784 176 Y HA 0.227 4.778 4.550 0.001 0.000 0.267 176 Y C 2.251 178.180 175.900 0.048 0.000 1.117 176 Y CA -0.282 57.859 58.100 0.069 0.000 1.231 176 Y CB 0.195 38.701 38.460 0.077 0.000 1.441 176 Y HN -0.136 nan 8.280 nan 0.000 0.469 177 E N 0.685 121.006 120.200 0.201 0.000 2.474 177 E HA 0.201 4.553 4.350 0.003 0.000 0.194 177 E C 1.340 177.978 176.600 0.064 0.000 1.041 177 E CA 0.553 57.021 56.400 0.113 0.000 0.874 177 E CB 0.476 30.232 29.700 0.094 0.000 0.914 177 E HN 0.563 nan 8.360 nan 0.000 0.498 178 G N 2.194 111.024 108.800 0.051 0.000 2.779 178 G HA2 -0.334 3.628 3.960 0.003 0.000 0.284 178 G HA3 -0.334 3.628 3.960 0.003 0.000 0.284 178 G C -0.042 174.857 174.900 -0.001 0.000 1.326 178 G CA 0.044 45.155 45.100 0.019 0.000 0.983 178 G HN 0.175 nan 8.290 nan 0.000 0.555 179 K N 0.798 121.196 120.400 -0.003 0.000 2.185 179 K HA 0.596 4.918 4.320 0.003 0.000 0.271 179 K C -0.226 176.369 176.600 -0.009 0.000 1.013 179 K CA -0.419 55.860 56.287 -0.012 0.000 0.943 179 K CB 1.071 33.564 32.500 -0.013 0.000 0.998 179 K HN 0.317 nan 8.250 nan 0.000 0.468 180 I N 1.350 121.909 120.570 -0.018 0.000 2.465 180 I HA 0.091 4.263 4.170 0.003 0.000 0.291 180 I C 0.356 176.463 176.117 -0.016 0.000 1.014 180 I CA -0.559 60.731 61.300 -0.017 0.000 1.093 180 I CB 1.543 39.524 38.000 -0.031 0.000 1.267 180 I HN 0.584 nan 8.210 nan 0.000 0.431 181 S N 7.072 122.765 115.700 -0.011 0.000 2.549 181 S HA 0.273 4.744 4.470 0.003 0.000 0.279 181 S C -1.618 172.975 174.600 -0.012 0.000 1.321 181 S CA -0.657 57.537 58.200 -0.010 0.000 1.054 181 S CB 1.067 64.263 63.200 -0.006 0.000 0.899 181 S HN 0.403 nan 8.310 nan 0.000 0.497 182 P HA -0.065 nan 4.420 nan 0.000 0.215 182 P C 1.432 178.726 177.300 -0.010 0.000 1.153 182 P CA 1.770 64.863 63.100 -0.012 0.000 0.853 182 P CB -0.093 31.600 31.700 -0.011 0.000 0.788 183 A N -0.335 122.481 122.820 -0.007 0.000 1.978 183 A HA -0.238 4.084 4.320 0.003 0.000 0.220 183 A C 2.268 179.851 177.584 -0.002 0.000 1.170 183 A CA 1.693 53.728 52.037 -0.004 0.000 0.636 183 A CB -1.093 17.906 19.000 -0.002 0.000 0.810 183 A HN 0.117 nan 8.150 nan 0.000 0.448 184 K N -0.395 120.002 120.400 -0.004 0.000 2.057 184 K HA -0.052 4.270 4.320 0.003 0.000 0.206 184 K C 1.849 178.446 176.600 -0.006 0.000 1.050 184 K CA 1.400 57.685 56.287 -0.003 0.000 0.935 184 K CB -0.209 32.287 32.500 -0.007 0.000 0.715 184 K HN 0.263 nan 8.250 nan 0.000 0.439 185 V N 1.287 121.195 119.914 -0.011 0.000 2.343 185 V HA -0.229 3.893 4.120 0.003 0.000 0.247 185 V C 2.319 178.409 176.094 -0.006 0.000 1.051 185 V CA 1.985 64.278 62.300 -0.011 0.000 1.036 185 V CB -0.583 31.231 31.823 -0.014 0.000 0.654 185 V HN 0.426 nan 8.190 nan 0.000 0.451 186 A N -0.881 121.935 122.820 -0.007 0.000 2.067 186 A HA -0.212 4.110 4.320 0.003 0.000 0.219 186 A C 2.263 179.846 177.584 -0.001 0.000 1.158 186 A CA 1.708 53.741 52.037 -0.007 0.000 0.661 186 A CB -0.343 18.651 19.000 -0.010 0.000 0.801 186 A HN 0.637 nan 8.150 nan 0.000 0.452 187 E N 0.108 120.310 120.200 0.004 0.000 2.021 187 E HA -0.124 4.228 4.350 0.003 0.000 0.189 187 E C 2.075 178.681 176.600 0.011 0.000 0.980 187 E CA 1.677 58.084 56.400 0.013 0.000 0.803 187 E CB -0.145 29.570 29.700 0.024 0.000 0.766 187 E HN 0.505 nan 8.360 nan 0.000 0.449 188 V N -0.674 119.250 119.914 0.017 0.000 2.626 188 V HA -0.137 3.984 4.120 0.003 0.000 0.252 188 V C 2.063 178.074 176.094 -0.137 0.000 1.067 188 V CA 2.035 64.332 62.300 -0.004 0.000 1.081 188 V CB -0.848 30.972 31.823 -0.005 0.000 0.686 188 V HN 0.154 nan 8.190 nan 0.000 0.468 189 T N 0.661 115.198 114.554 -0.029 0.000 2.737 189 T HA -0.123 4.228 4.350 0.003 0.000 0.265 189 T C 1.852 176.603 174.700 0.085 0.000 1.038 189 T CA 2.078 64.207 62.100 0.048 0.000 1.144 189 T CB -0.330 68.556 68.868 0.031 0.000 0.866 189 T HN 0.526 nan 8.240 nan 0.000 0.434 190 K N 1.424 121.852 120.400 0.046 0.000 2.283 190 K HA 0.006 4.328 4.320 0.003 0.000 0.202 190 K C 2.006 178.646 176.600 0.068 0.000 1.048 190 K CA 1.254 57.595 56.287 0.089 0.000 0.948 190 K CB -0.168 32.360 32.500 0.047 0.000 0.742 190 K HN 0.070 nan 8.250 nan 0.000 0.458 191 K N -0.061 120.311 120.400 -0.047 0.000 1.980 191 K HA 0.059 4.381 4.320 0.003 0.000 0.208 191 K C 1.825 178.381 176.600 -0.074 0.000 1.043 191 K CA 1.742 57.907 56.287 -0.202 0.000 0.938 191 K CB -0.720 31.452 32.500 -0.546 0.000 0.724 191 K HN 0.183 nan 8.250 nan 0.000 0.438 192 F N -0.490 119.404 119.950 -0.093 0.000 2.087 192 F HA -0.323 4.205 4.527 0.003 0.000 0.299 192 F C 2.279 178.078 175.800 -0.001 0.000 1.100 192 F CA 1.330 59.306 58.000 -0.040 0.000 1.226 192 F CB -0.427 38.592 39.000 0.032 0.000 0.983 192 F HN 0.192 nan 8.300 nan 0.000 0.479 193 Y N 1.383 121.765 120.300 0.137 0.000 2.049 193 Y HA -0.370 4.181 4.550 0.002 0.000 0.277 193 Y C 2.798 178.716 175.900 0.031 0.000 1.143 193 Y CA 2.048 60.181 58.100 0.055 0.000 1.115 193 Y CB -0.579 37.900 38.460 0.030 0.000 0.975 193 Y HN 0.050 nan 8.280 nan 0.000 0.487 194 S N -0.173 115.471 115.700 -0.094 0.000 2.469 194 S HA -0.246 4.226 4.470 0.003 0.000 0.238 194 S C 1.900 176.412 174.600 -0.146 0.000 0.998 194 S CA 1.326 59.412 58.200 -0.190 0.000 0.957 194 S CB -0.621 62.549 63.200 -0.049 0.000 0.764 194 S HN 0.677 nan 8.310 nan 0.000 0.514 195 M N 0.683 120.234 119.600 -0.082 0.000 2.595 195 M HA 0.225 4.706 4.480 0.003 0.000 0.248 195 M C 1.424 177.690 176.300 -0.058 0.000 1.119 195 M CA 0.903 56.171 55.300 -0.054 0.000 1.079 195 M CB 0.017 32.614 32.600 -0.005 0.000 1.472 195 M HN 0.656 nan 8.290 nan 0.000 0.501 196 G N -0.761 107.981 108.800 -0.096 0.000 3.288 196 G HA2 -0.180 3.782 3.960 0.003 0.000 0.195 196 G HA3 -0.180 3.782 3.960 0.003 0.000 0.195 196 G C -0.050 174.828 174.900 -0.038 0.000 1.093 196 G CA -0.252 44.802 45.100 -0.076 0.000 0.852 196 G HN 0.371 nan 8.290 nan 0.000 0.453 197 C N 2.985 122.268 119.300 -0.028 0.000 2.517 197 C HA 0.319 4.781 4.460 0.003 0.000 0.403 197 C C 1.849 176.872 174.990 0.056 0.000 1.467 197 C CA 0.854 59.867 59.018 -0.009 0.000 1.542 197 C CB -1.706 25.981 27.740 -0.087 0.000 2.482 197 C HN 0.613 nan 8.230 nan 0.000 0.610 198 Y N 0.623 120.939 120.300 0.026 0.000 2.516 198 Y HA 0.217 4.768 4.550 0.002 0.000 0.291 198 Y C 0.700 176.676 175.900 0.127 0.000 1.131 198 Y CA 0.484 58.634 58.100 0.082 0.000 1.281 198 Y CB -0.156 38.327 38.460 0.038 0.000 1.013 198 Y HN 0.743 nan 8.280 nan 0.000 0.554 199 E N 0.482 120.236 120.200 -0.743 0.000 2.304 199 E HA 0.528 4.880 4.350 0.003 0.000 0.277 199 E C -2.088 174.292 176.600 -0.368 0.000 0.898 199 E CA -0.894 55.147 56.400 -0.598 0.000 0.764 199 E CB 1.471 30.587 29.700 -0.974 0.000 1.216 199 E HN 0.165 nan 8.360 nan 0.000 0.419 200 I N 2.660 123.113 120.570 -0.194 0.000 2.436 200 I HA 0.239 4.411 4.170 0.003 0.000 0.289 200 I C -0.310 175.733 176.117 -0.124 0.000 1.010 200 I CA -0.404 60.828 61.300 -0.113 0.000 1.098 200 I CB 2.041 40.064 38.000 0.038 0.000 1.266 200 I HN 0.323 nan 8.210 nan 0.000 0.434 201 S N 7.075 122.668 115.700 -0.178 0.000 2.420 201 S HA 0.603 5.074 4.470 0.003 0.000 0.313 201 S C -0.468 174.150 174.600 0.030 0.000 1.079 201 S CA -0.602 57.513 58.200 -0.142 0.000 1.104 201 S CB -0.010 62.942 63.200 -0.414 0.000 0.969 201 S HN 0.453 nan 8.310 nan 0.000 0.471 202 L N 5.111 126.360 121.223 0.043 0.000 2.278 202 L HA 0.571 4.913 4.340 0.003 0.000 0.287 202 L C 0.925 177.830 176.870 0.059 0.000 1.072 202 L CA -0.521 54.350 54.840 0.052 0.000 0.819 202 L CB 0.760 42.832 42.059 0.021 0.000 1.176 202 L HN 0.704 nan 8.230 nan 0.000 0.435 203 G N 0.952 109.761 108.800 0.014 0.000 2.513 203 G HA2 0.316 4.278 3.960 0.003 0.000 0.317 203 G HA3 0.316 4.278 3.960 0.003 0.000 0.317 203 G C -1.125 173.682 174.900 -0.155 0.000 1.277 203 G CA -0.314 44.734 45.100 -0.087 0.000 0.955 203 G HN 0.529 nan 8.290 nan 0.000 0.484 204 D N 1.933 122.249 120.400 -0.140 0.000 2.563 204 D HA 0.183 4.824 4.640 0.003 0.000 0.222 204 D C 1.716 177.893 176.300 -0.206 0.000 1.145 204 D CA -0.313 53.618 54.000 -0.115 0.000 1.001 204 D CB 0.237 41.023 40.800 -0.023 0.000 1.049 204 D HN 0.173 nan 8.370 nan 0.000 0.515 205 T N 2.001 116.397 114.554 -0.263 0.000 2.721 205 T HA -0.188 4.164 4.350 0.003 0.000 0.268 205 T C 1.708 176.502 174.700 0.156 0.000 1.038 205 T CA 1.441 63.414 62.100 -0.212 0.000 1.145 205 T CB -0.117 68.646 68.868 -0.174 0.000 0.858 205 T HN 0.675 nan 8.240 nan 0.000 0.459 206 I N -1.826 118.811 120.570 0.112 0.000 3.956 206 I HA 0.485 4.657 4.170 0.003 0.000 0.333 206 I C 1.452 177.733 176.117 0.273 0.000 1.302 206 I CA 0.024 61.444 61.300 0.200 0.000 1.122 206 I CB -0.577 37.503 38.000 0.134 0.000 1.013 206 I HN 0.230 nan 8.210 nan 0.000 0.405 207 G N 2.738 111.678 108.800 0.233 0.000 2.321 207 G HA2 -0.288 3.674 3.960 0.003 0.000 0.287 207 G HA3 -0.288 3.674 3.960 0.003 0.000 0.287 207 G C 0.805 175.897 174.900 0.319 0.000 1.018 207 G CA 0.787 46.045 45.100 0.263 0.000 0.855 207 G HN 0.660 nan 8.290 nan 0.000 0.507 208 V N -2.435 117.581 119.914 0.169 0.000 2.878 208 V HA 0.496 4.617 4.120 0.003 0.000 0.250 208 V C 1.843 177.893 176.094 -0.072 0.000 1.075 208 V CA 1.056 63.325 62.300 -0.052 0.000 1.096 208 V CB -0.615 31.133 31.823 -0.126 0.000 0.724 208 V HN 1.077 nan 8.190 nan 0.000 0.467 209 G N 1.702 110.496 108.800 -0.011 0.000 2.559 209 G HA2 0.419 4.380 3.960 0.003 0.000 0.235 209 G HA3 0.419 4.380 3.960 0.003 0.000 0.235 209 G C 0.123 175.020 174.900 -0.006 0.000 1.266 209 G CA 0.769 45.859 45.100 -0.017 0.000 0.847 209 G HN 0.782 nan 8.290 nan 0.000 0.583 210 T N -0.691 113.855 114.554 -0.013 0.000 2.942 210 T HA 0.611 4.963 4.350 0.003 0.000 0.289 210 T C -1.490 173.210 174.700 0.001 0.000 1.044 210 T CA -1.583 60.514 62.100 -0.004 0.000 1.023 210 T CB 2.571 71.430 68.868 -0.015 0.000 1.123 210 T HN 0.259 nan 8.240 nan 0.000 0.512 211 P HA -0.147 nan 4.420 nan 0.000 0.217 211 P C 1.711 179.011 177.300 0.000 0.000 1.151 211 P CA 1.737 64.840 63.100 0.006 0.000 0.849 211 P CB -0.593 31.112 31.700 0.008 0.000 0.787 212 G N 0.727 109.525 108.800 -0.003 0.000 2.433 212 G HA2 -0.222 3.740 3.960 0.003 0.000 0.216 212 G HA3 -0.222 3.740 3.960 0.003 0.000 0.216 212 G C 1.560 176.455 174.900 -0.008 0.000 1.186 212 G CA 0.665 45.762 45.100 -0.006 0.000 0.779 212 G HN 0.132 nan 8.290 nan 0.000 0.543 213 I N 0.680 121.244 120.570 -0.011 0.000 2.208 213 I HA -0.152 4.020 4.170 0.003 0.000 0.245 213 I C 2.624 178.734 176.117 -0.011 0.000 1.097 213 I CA 1.373 62.665 61.300 -0.013 0.000 1.363 213 I CB -1.102 36.887 38.000 -0.018 0.000 1.051 213 I HN 0.227 nan 8.210 nan 0.000 0.413 214 M N 1.309 120.905 119.600 -0.006 0.000 2.080 214 M HA -0.240 4.242 4.480 0.003 0.000 0.260 214 M C 2.289 178.586 176.300 -0.005 0.000 1.068 214 M CA 1.934 57.232 55.300 -0.004 0.000 1.109 214 M CB -0.621 31.981 32.600 0.003 0.000 1.342 214 M HN 0.091 nan 8.290 nan 0.000 0.405 215 K N -0.388 120.009 120.400 -0.005 0.000 2.032 215 K HA -0.220 4.102 4.320 0.003 0.000 0.209 215 K C 1.622 178.217 176.600 -0.009 0.000 1.048 215 K CA 2.081 58.365 56.287 -0.006 0.000 0.927 215 K CB -0.362 32.136 32.500 -0.005 0.000 0.712 215 K HN 0.405 nan 8.250 nan 0.000 0.441 216 D N 0.566 120.960 120.400 -0.009 0.000 2.117 216 D HA -0.211 4.431 4.640 0.003 0.000 0.197 216 D C 1.883 178.176 176.300 -0.012 0.000 0.987 216 D CA 1.044 55.038 54.000 -0.010 0.000 0.829 216 D CB -0.170 40.624 40.800 -0.010 0.000 0.961 216 D HN 0.276 nan 8.370 nan 0.000 0.460 217 M N 0.704 120.296 119.600 -0.012 0.000 2.067 217 M HA -0.140 4.342 4.480 0.003 0.000 0.260 217 M C 2.196 178.487 176.300 -0.015 0.000 1.069 217 M CA 1.191 56.483 55.300 -0.014 0.000 1.117 217 M CB -0.651 31.941 32.600 -0.014 0.000 1.334 217 M HN 0.000 nan 8.290 nan 0.000 0.407 218 L N -0.585 120.629 121.223 -0.014 0.000 2.012 218 L HA -0.225 4.117 4.340 0.003 0.000 0.210 218 L C 2.694 179.552 176.870 -0.021 0.000 1.073 218 L CA 1.589 56.418 54.840 -0.018 0.000 0.748 218 L CB -0.956 41.094 42.059 -0.015 0.000 0.891 218 L HN 0.399 nan 8.230 nan 0.000 0.431 219 S N -0.363 115.327 115.700 -0.017 0.000 2.365 219 S HA -0.269 4.202 4.470 0.003 0.000 0.225 219 S C 2.100 176.689 174.600 -0.018 0.000 1.039 219 S CA 1.545 59.735 58.200 -0.017 0.000 1.033 219 S CB -0.145 63.048 63.200 -0.013 0.000 0.887 219 S HN 0.470 nan 8.310 nan 0.000 0.447 220 A N 0.583 123.393 122.820 -0.017 0.000 1.877 220 A HA -0.007 4.315 4.320 0.003 0.000 0.216 220 A C 2.358 179.929 177.584 -0.021 0.000 1.186 220 A CA 1.804 53.831 52.037 -0.016 0.000 0.620 220 A CB -1.036 17.956 19.000 -0.013 0.000 0.822 220 A HN 0.459 nan 8.150 nan 0.000 0.443 221 V N 0.195 120.093 119.914 -0.026 0.000 2.295 221 V HA -0.321 3.801 4.120 0.003 0.000 0.246 221 V C 2.586 178.648 176.094 -0.053 0.000 1.049 221 V CA 2.182 64.460 62.300 -0.036 0.000 1.024 221 V CB -0.789 31.012 31.823 -0.036 0.000 0.648 221 V HN 0.578 nan 8.190 nan 0.000 0.447 222 M N -0.602 118.969 119.600 -0.049 0.000 2.435 222 M HA -0.204 4.277 4.480 0.003 0.000 0.262 222 M C 2.192 178.461 176.300 -0.051 0.000 1.065 222 M CA 1.338 56.604 55.300 -0.056 0.000 1.076 222 M CB -0.419 32.156 32.600 -0.042 0.000 1.403 222 M HN 0.396 nan 8.290 nan 0.000 0.454 223 Q N 0.193 119.970 119.800 -0.038 0.000 2.187 223 Q HA -0.080 4.261 4.340 0.003 0.000 0.199 223 Q C 1.773 177.755 176.000 -0.030 0.000 0.957 223 Q CA 1.108 56.894 55.803 -0.028 0.000 0.857 223 Q CB -0.015 28.712 28.738 -0.018 0.000 0.929 223 Q HN 0.580 nan 8.270 nan 0.000 0.453 224 E N 0.004 120.181 120.200 -0.039 0.000 2.099 224 E HA 0.073 4.425 4.350 0.003 0.000 0.191 224 E C 0.480 177.032 176.600 -0.081 0.000 0.962 224 E CA 0.266 56.646 56.400 -0.032 0.000 0.826 224 E CB 0.437 30.128 29.700 -0.014 0.000 0.788 224 E HN 0.004 nan 8.360 nan 0.000 0.461 225 V N 5.121 124.935 119.914 -0.166 0.000 2.398 225 V HA 0.217 4.338 4.120 0.003 0.000 0.286 225 V C -2.213 173.699 176.094 -0.303 0.000 1.026 225 V CA -1.955 60.114 62.300 -0.385 0.000 0.868 225 V CB 1.512 33.058 31.823 -0.463 0.000 0.982 225 V HN 0.050 nan 8.190 nan 0.000 0.443 226 P HA -0.014 nan 4.420 nan 0.000 0.266 226 P C 0.773 177.982 177.300 -0.151 0.000 1.193 226 P CA -0.180 62.821 63.100 -0.164 0.000 0.770 226 P CB 1.093 32.733 31.700 -0.101 0.000 0.836 227 L N 4.082 125.253 121.223 -0.088 0.000 2.013 227 L HA -0.227 4.115 4.340 0.003 0.000 0.212 227 L C 2.571 179.406 176.870 -0.058 0.000 1.073 227 L CA 2.555 57.355 54.840 -0.068 0.000 0.753 227 L CB -1.704 40.330 42.059 -0.041 0.000 0.890 227 L HN 0.535 nan 8.230 nan 0.000 0.432 228 A N -0.948 121.849 122.820 -0.038 0.000 2.032 228 A HA -0.132 4.190 4.320 0.003 0.000 0.221 228 A C 2.226 179.799 177.584 -0.018 0.000 1.165 228 A CA 1.656 53.685 52.037 -0.013 0.000 0.645 228 A CB -0.967 18.043 19.000 0.015 0.000 0.807 228 A HN 0.528 nan 8.150 nan 0.000 0.453 229 A N -1.622 121.164 122.820 -0.058 0.000 2.238 229 A HA 0.469 4.790 4.320 0.003 0.000 0.208 229 A C 0.401 177.915 177.584 -0.116 0.000 1.177 229 A CA 0.113 52.105 52.037 -0.076 0.000 0.804 229 A CB -0.241 18.683 19.000 -0.127 0.000 0.823 229 A HN 0.311 nan 8.150 nan 0.000 0.482 230 L N -0.397 120.767 121.223 -0.098 0.000 2.343 230 L HA 0.756 5.098 4.340 0.003 0.000 0.275 230 L C 0.246 177.074 176.870 -0.070 0.000 1.056 230 L CA -0.408 54.380 54.840 -0.087 0.000 0.804 230 L CB 1.339 43.353 42.059 -0.075 0.000 1.203 230 L HN 0.215 nan 8.230 nan 0.000 0.440 231 A N 2.141 124.921 122.820 -0.067 0.000 2.549 231 A HA 0.764 5.085 4.320 0.003 0.000 0.297 231 A C -1.552 176.021 177.584 -0.018 0.000 1.061 231 A CA -0.536 51.468 52.037 -0.054 0.000 0.690 231 A CB 1.904 20.848 19.000 -0.095 0.000 1.287 231 A HN 0.465 nan 8.150 nan 0.000 0.402 232 V N 1.394 121.313 119.914 0.008 0.000 2.815 232 V HA 0.747 4.868 4.120 0.003 0.000 0.314 232 V C -0.773 175.387 176.094 0.110 0.000 1.064 232 V CA -0.404 61.924 62.300 0.048 0.000 0.952 232 V CB 1.894 33.735 31.823 0.030 0.000 1.020 232 V HN 1.075 nan 8.190 nan 0.000 0.439 233 H N 4.915 123.995 119.070 0.016 0.000 2.974 233 H HA 0.519 5.076 4.556 0.001 0.000 0.285 233 H C -0.927 174.381 175.328 -0.033 0.000 1.227 233 H CA -0.647 55.421 56.048 0.033 0.000 1.569 233 H CB 0.621 30.461 29.762 0.130 0.000 1.648 233 H HN 0.853 nan 8.280 nan 0.000 0.521 234 C N 2.818 122.229 119.300 0.185 0.000 2.365 234 C HA 0.392 4.854 4.460 0.003 0.000 0.349 234 C C 0.266 175.380 174.990 0.207 0.000 1.191 234 C CA -0.625 58.469 59.018 0.126 0.000 2.114 234 C CB 0.770 28.567 27.740 0.095 0.000 2.367 234 C HN 0.831 nan 8.230 nan 0.000 0.530 235 H N -0.208 118.944 119.070 0.135 0.000 2.499 235 H HA 0.196 4.754 4.556 0.004 0.000 0.340 235 H C -0.303 175.072 175.328 0.077 0.000 1.148 235 H CA -0.316 55.795 56.048 0.105 0.000 1.215 235 H CB 1.468 31.284 29.762 0.090 0.000 1.529 235 H HN 0.644 nan 8.280 nan 0.000 0.510 236 D N 0.969 121.465 120.400 0.161 0.000 2.358 236 D HA 0.005 4.647 4.640 0.003 0.000 0.224 236 D C 1.059 177.369 176.300 0.017 0.000 1.123 236 D CA 0.170 54.219 54.000 0.081 0.000 0.833 236 D CB 0.246 41.072 40.800 0.043 0.000 0.946 236 D HN 0.554 nan 8.370 nan 0.000 0.505 237 T N -0.450 114.098 114.554 -0.009 0.000 2.721 237 T HA -0.244 4.107 4.350 0.003 0.000 0.268 237 T C 0.889 175.365 174.700 -0.374 0.000 1.038 237 T CA 1.340 63.319 62.100 -0.202 0.000 1.145 237 T CB -0.294 68.438 68.868 -0.227 0.000 0.858 237 T HN 0.331 nan 8.240 nan 0.000 0.459 238 Y N 0.244 120.561 120.300 0.029 0.000 2.636 238 Y HA 0.472 5.025 4.550 0.005 0.000 0.260 238 Y C 1.583 177.495 175.900 0.019 0.000 1.177 238 Y CA -0.621 57.491 58.100 0.021 0.000 1.209 238 Y CB 0.148 38.621 38.460 0.022 0.000 1.166 238 Y HN 0.286 nan 8.280 nan 0.000 0.531 239 G N 0.512 109.370 108.800 0.098 0.000 2.198 239 G HA2 -0.280 3.681 3.960 0.003 0.000 0.260 239 G HA3 -0.280 3.681 3.960 0.003 0.000 0.260 239 G C 0.870 175.821 174.900 0.085 0.000 1.025 239 G CA 0.530 45.673 45.100 0.071 0.000 0.769 239 G HN 0.361 nan 8.290 nan 0.000 0.507 240 Q N -1.210 118.656 119.800 0.110 0.000 2.280 240 Q HA 0.426 4.768 4.340 0.003 0.000 0.228 240 Q C 2.677 178.725 176.000 0.080 0.000 0.857 240 Q CA 0.903 56.761 55.803 0.091 0.000 0.939 240 Q CB -0.053 28.746 28.738 0.102 0.000 1.114 240 Q HN 0.795 nan 8.270 nan 0.000 0.514 241 A N 1.585 124.459 122.820 0.091 0.000 1.884 241 A HA -0.224 4.097 4.320 0.003 0.000 0.219 241 A C 2.050 179.672 177.584 0.063 0.000 1.197 241 A CA 1.747 53.836 52.037 0.087 0.000 0.637 241 A CB -0.678 18.382 19.000 0.099 0.000 0.827 241 A HN 0.310 nan 8.150 nan 0.000 0.450 242 L N -0.819 120.436 121.223 0.053 0.000 2.156 242 L HA 0.052 4.393 4.340 0.003 0.000 0.208 242 L C 2.712 179.606 176.870 0.039 0.000 1.095 242 L CA 1.872 56.738 54.840 0.044 0.000 0.770 242 L CB -0.763 41.321 42.059 0.042 0.000 0.914 242 L HN 0.378 nan 8.230 nan 0.000 0.439 243 A N -0.529 122.315 122.820 0.040 0.000 1.898 243 A HA -0.226 4.096 4.320 0.003 0.000 0.216 243 A C 2.092 179.694 177.584 0.030 0.000 1.181 243 A CA 1.975 54.032 52.037 0.033 0.000 0.620 243 A CB -0.862 18.158 19.000 0.033 0.000 0.819 243 A HN 0.639 nan 8.150 nan 0.000 0.442 244 N N -0.792 117.928 118.700 0.035 0.000 2.223 244 N HA -0.107 4.634 4.740 0.003 0.000 0.185 244 N C 1.544 177.070 175.510 0.026 0.000 1.016 244 N CA 1.565 54.633 53.050 0.030 0.000 0.863 244 N CB -0.195 38.314 38.487 0.037 0.000 0.983 244 N HN 0.457 nan 8.380 nan 0.000 0.429 245 T N 1.852 116.424 114.554 0.030 0.000 2.777 245 T HA -0.046 4.306 4.350 0.003 0.000 0.266 245 T C 1.825 176.536 174.700 0.018 0.000 1.040 245 T CA 0.410 62.524 62.100 0.025 0.000 1.141 245 T CB -0.173 68.711 68.868 0.027 0.000 0.868 245 T HN 0.183 nan 8.240 nan 0.000 0.444 246 L N 0.715 121.950 121.223 0.020 0.000 2.131 246 L HA -0.051 4.291 4.340 0.003 0.000 0.210 246 L C 2.285 179.162 176.870 0.012 0.000 1.092 246 L CA 1.856 56.706 54.840 0.016 0.000 0.759 246 L CB -0.672 41.399 42.059 0.020 0.000 0.903 246 L HN 0.311 nan 8.230 nan 0.000 0.435 247 M N 0.381 119.988 119.600 0.012 0.000 2.132 247 M HA -0.078 4.404 4.480 0.003 0.000 0.263 247 M C 2.236 178.539 176.300 0.005 0.000 1.065 247 M CA 2.108 57.413 55.300 0.008 0.000 1.122 247 M CB -0.610 31.995 32.600 0.008 0.000 1.365 247 M HN 0.241 nan 8.290 nan 0.000 0.411 248 A N 0.068 122.892 122.820 0.006 0.000 1.933 248 A HA -0.089 4.232 4.320 0.003 0.000 0.218 248 A C 2.159 179.743 177.584 -0.000 0.000 1.175 248 A CA 1.709 53.747 52.037 0.002 0.000 0.628 248 A CB -1.134 17.869 19.000 0.005 0.000 0.814 248 A HN 0.590 nan 8.150 nan 0.000 0.444 249 L N -0.912 120.313 121.223 0.003 0.000 2.083 249 L HA -0.256 4.086 4.340 0.003 0.000 0.209 249 L C 2.790 179.661 176.870 0.001 0.000 1.083 249 L CA 1.575 56.416 54.840 0.002 0.000 0.752 249 L CB -0.616 41.446 42.059 0.004 0.000 0.899 249 L HN 0.481 nan 8.230 nan 0.000 0.433 250 Q N -0.918 118.883 119.800 0.001 0.000 2.291 250 Q HA -0.119 4.222 4.340 0.003 0.000 0.205 250 Q C 2.154 178.152 176.000 -0.003 0.000 0.970 250 Q CA 0.959 56.762 55.803 0.000 0.000 0.876 250 Q CB 0.041 28.780 28.738 0.001 0.000 0.935 250 Q HN 0.463 nan 8.270 nan 0.000 0.455 251 M N -1.730 117.867 119.600 -0.004 0.000 2.506 251 M HA 0.073 4.555 4.480 0.003 0.000 0.260 251 M C 1.225 177.519 176.300 -0.010 0.000 1.104 251 M CA 1.179 56.475 55.300 -0.008 0.000 1.112 251 M CB 0.319 32.913 32.600 -0.009 0.000 1.401 251 M HN 0.429 nan 8.290 nan 0.000 0.473 252 G N -0.030 108.766 108.800 -0.008 0.000 2.192 252 G HA2 -0.160 3.802 3.960 0.003 0.000 0.193 252 G HA3 -0.160 3.802 3.960 0.003 0.000 0.193 252 G C 0.088 174.982 174.900 -0.011 0.000 0.999 252 G CA -0.178 44.917 45.100 -0.009 0.000 0.659 252 G HN 0.265 nan 8.290 nan 0.000 0.503 253 V N 2.248 122.155 119.914 -0.012 0.000 2.585 253 V HA 0.433 4.555 4.120 0.003 0.000 0.296 253 V C 1.460 177.549 176.094 -0.008 0.000 1.035 253 V CA 1.249 63.540 62.300 -0.015 0.000 1.084 253 V CB 1.492 33.306 31.823 -0.014 0.000 0.953 253 V HN 0.923 nan 8.190 nan 0.000 0.483 254 S N 2.797 118.492 115.700 -0.008 0.000 2.650 254 S HA 0.289 4.761 4.470 0.003 0.000 0.240 254 S C -0.180 174.420 174.600 -0.000 0.000 1.007 254 S CA -0.171 58.029 58.200 0.000 0.000 0.984 254 S CB 0.789 63.993 63.200 0.007 0.000 0.910 254 S HN 0.750 nan 8.310 nan 0.000 0.509 255 V N 1.396 121.304 119.914 -0.010 0.000 2.577 255 V HA 0.853 4.975 4.120 0.003 0.000 0.303 255 V C -0.893 175.189 176.094 -0.021 0.000 1.042 255 V CA -0.575 61.716 62.300 -0.015 0.000 0.872 255 V CB 1.668 33.477 31.823 -0.022 0.000 0.998 255 V HN 0.537 nan 8.190 nan 0.000 0.423 256 V N 2.621 122.522 119.914 -0.021 0.000 2.735 256 V HA 0.775 4.897 4.120 0.003 0.000 0.310 256 V C -0.734 175.333 176.094 -0.045 0.000 1.061 256 V CA -0.557 61.729 62.300 -0.023 0.000 0.913 256 V CB 1.906 33.720 31.823 -0.014 0.000 1.005 256 V HN 0.808 nan 8.190 nan 0.000 0.428 257 D N 2.735 123.092 120.400 -0.073 0.000 2.225 257 D HA 0.783 5.425 4.640 0.003 0.000 0.249 257 D C 0.102 176.298 176.300 -0.174 0.000 1.052 257 D CA 0.321 54.226 54.000 -0.157 0.000 0.909 257 D CB 1.773 42.372 40.800 -0.336 0.000 1.186 257 D HN 1.141 nan 8.370 nan 0.000 0.431 258 S N -0.472 115.144 115.700 -0.140 0.000 2.588 258 S HA 0.653 5.125 4.470 0.003 0.000 0.269 258 S C -1.014 173.552 174.600 -0.055 0.000 1.157 258 S CA -0.987 57.162 58.200 -0.084 0.000 0.824 258 S CB 1.742 64.918 63.200 -0.041 0.000 1.126 258 S HN 0.184 nan 8.310 nan 0.000 0.464 259 S N 0.791 116.477 115.700 -0.022 0.000 2.500 259 S HA 0.581 5.053 4.470 0.003 0.000 0.301 259 S C 1.175 175.776 174.600 0.002 0.000 1.092 259 S CA -0.412 57.786 58.200 -0.002 0.000 1.030 259 S CB 0.856 64.064 63.200 0.013 0.000 1.031 259 S HN 1.030 nan 8.310 nan 0.000 0.483 260 V N 3.992 123.910 119.914 0.007 0.000 2.300 260 V HA -0.323 3.799 4.120 0.003 0.000 0.247 260 V C 1.781 177.880 176.094 0.008 0.000 1.018 260 V CA 2.504 64.810 62.300 0.011 0.000 1.089 260 V CB -1.177 30.660 31.823 0.024 0.000 0.741 260 V HN 1.097 nan 8.190 nan 0.000 0.500 261 A N -0.573 122.251 122.820 0.007 0.000 3.041 261 A HA 0.575 4.897 4.320 0.003 0.000 0.307 261 A C 1.223 178.803 177.584 -0.008 0.000 1.116 261 A CA 0.720 52.758 52.037 0.000 0.000 1.001 261 A CB 0.039 19.040 19.000 0.002 0.000 1.112 261 A HN 2.027 nan 8.150 nan 0.000 0.556 262 G N -0.297 108.499 108.800 -0.007 0.000 2.153 262 G HA2 -0.235 3.727 3.960 0.003 0.000 0.252 262 G HA3 -0.235 3.727 3.960 0.003 0.000 0.252 262 G C 0.233 175.119 174.900 -0.023 0.000 0.994 262 G CA 0.384 45.475 45.100 -0.014 0.000 0.698 262 G HN 0.584 nan 8.290 nan 0.000 0.521 263 L N -0.084 121.130 121.223 -0.015 0.000 2.499 263 L HA 0.469 4.811 4.340 0.003 0.000 0.281 263 L C 1.343 178.197 176.870 -0.026 0.000 1.234 263 L CA 1.316 56.145 54.840 -0.018 0.000 0.839 263 L CB 0.515 42.571 42.059 -0.005 0.000 1.104 263 L HN 1.151 nan 8.230 nan 0.000 0.500 273 S N 0.217 115.847 115.700 -0.117 0.000 2.611 273 S HA 0.564 5.036 4.470 0.003 0.000 0.252 273 S C 0.978 175.492 174.600 -0.144 0.000 1.369 273 S CA 0.402 58.539 58.200 -0.105 0.000 0.975 273 S CB 0.567 63.719 63.200 -0.079 0.000 0.937 273 S HN 2.094 nan 8.310 nan 0.000 0.584 274 G N 0.311 109.023 108.800 -0.147 0.000 2.930 274 G HA2 0.300 4.261 3.960 0.003 0.000 0.209 274 G HA3 0.300 4.261 3.960 0.003 0.000 0.209 274 G C -0.109 174.640 174.900 -0.251 0.000 2.018 274 G CA -0.644 44.301 45.100 -0.258 0.000 0.751 274 G HN 0.693 nan 8.290 nan 0.000 0.770 275 N N 0.429 119.065 118.700 -0.107 0.000 2.445 275 N HA 0.222 4.963 4.740 0.003 0.000 0.264 275 N C -0.514 175.039 175.510 0.070 0.000 1.227 275 N CA -0.541 52.575 53.050 0.109 0.000 0.963 275 N CB 2.019 40.588 38.487 0.137 0.000 1.188 275 N HN 0.215 nan 8.380 nan 0.000 0.491 276 L N 1.525 122.806 121.223 0.097 0.000 2.534 276 L HA 0.107 4.449 4.340 0.003 0.000 0.271 276 L C 0.161 177.044 176.870 0.021 0.000 1.178 276 L CA -0.176 54.695 54.840 0.052 0.000 0.907 276 L CB -0.376 41.712 42.059 0.048 0.000 1.164 276 L HN 0.572 nan 8.230 nan 0.000 0.482 277 A N 4.088 126.916 122.820 0.013 0.000 2.492 277 A HA 0.268 4.590 4.320 0.003 0.000 0.254 277 A C 1.324 178.912 177.584 0.007 0.000 1.091 277 A CA 0.421 52.461 52.037 0.005 0.000 0.768 277 A CB -0.180 18.819 19.000 -0.002 0.000 1.028 277 A HN 0.961 nan 8.150 nan 0.000 0.498 278 T N 2.417 116.972 114.554 0.002 0.000 2.759 278 T HA -0.160 4.192 4.350 0.003 0.000 0.269 278 T C 1.583 176.290 174.700 0.013 0.000 1.042 278 T CA 2.311 64.411 62.100 0.001 0.000 1.140 278 T CB -0.219 68.644 68.868 -0.008 0.000 0.864 278 T HN 0.839 nan 8.240 nan 0.000 0.455 279 E N 1.184 121.393 120.200 0.015 0.000 2.085 279 E HA -0.130 4.221 4.350 0.003 0.000 0.194 279 E C 2.054 178.687 176.600 0.056 0.000 0.994 279 E CA 1.296 57.714 56.400 0.030 0.000 0.801 279 E CB -0.195 29.514 29.700 0.016 0.000 0.743 279 E HN 0.407 nan 8.360 nan 0.000 0.453 280 D N 0.043 120.464 120.400 0.034 0.000 2.178 280 D HA -0.119 4.523 4.640 0.003 0.000 0.202 280 D C 1.838 178.193 176.300 0.091 0.000 0.974 280 D CA 0.498 54.525 54.000 0.045 0.000 0.841 280 D CB -0.167 40.639 40.800 0.010 0.000 0.953 280 D HN 0.082 nan 8.370 nan 0.000 0.478 281 L N 0.889 122.147 121.223 0.058 0.000 2.027 281 L HA -0.112 4.229 4.340 0.003 0.000 0.206 281 L C 2.288 179.189 176.870 0.050 0.000 1.074 281 L CA 1.264 56.133 54.840 0.048 0.000 0.745 281 L CB -0.640 41.431 42.059 0.020 0.000 0.898 281 L HN 0.060 nan 8.230 nan 0.000 0.433 282 V N -2.280 117.660 119.914 0.045 0.000 2.490 282 V HA -0.287 3.834 4.120 0.003 0.000 0.250 282 V C 2.395 178.511 176.094 0.037 0.000 1.061 282 V CA 1.881 64.193 62.300 0.021 0.000 1.064 282 V CB -1.757 30.071 31.823 0.008 0.000 0.670 282 V HN 0.606 nan 8.190 nan 0.000 0.461 283 Y N 0.723 121.012 120.300 -0.019 0.000 2.200 283 Y HA -0.171 4.381 4.550 0.003 0.000 0.290 283 Y C 2.634 178.527 175.900 -0.011 0.000 1.137 283 Y CA 2.602 60.693 58.100 -0.014 0.000 1.163 283 Y CB -0.092 38.362 38.460 -0.010 0.000 0.988 283 Y HN 0.268 nan 8.280 nan 0.000 0.518 284 M N -0.531 119.144 119.600 0.125 0.000 2.099 284 M HA -0.182 4.299 4.480 0.003 0.000 0.262 284 M C 1.904 178.178 176.300 -0.043 0.000 1.067 284 M CA 1.842 57.170 55.300 0.047 0.000 1.124 284 M CB -0.308 32.343 32.600 0.086 0.000 1.353 284 M HN 0.400 nan 8.290 nan 0.000 0.410 285 L N 0.120 121.326 121.223 -0.029 0.000 2.012 285 L HA -0.244 4.098 4.340 0.003 0.000 0.210 285 L C 2.311 179.135 176.870 -0.077 0.000 1.073 285 L CA 1.721 56.536 54.840 -0.042 0.000 0.748 285 L CB -0.960 41.079 42.059 -0.034 0.000 0.891 285 L HN 0.393 nan 8.230 nan 0.000 0.431 286 E N 0.035 120.165 120.200 -0.116 0.000 2.118 286 E HA -0.193 4.159 4.350 0.003 0.000 0.195 286 E C 2.213 178.718 176.600 -0.159 0.000 0.992 286 E CA 1.058 57.374 56.400 -0.139 0.000 0.804 286 E CB -0.314 29.284 29.700 -0.170 0.000 0.741 286 E HN 0.579 nan 8.360 nan 0.000 0.458 287 G N 0.652 109.319 108.800 -0.221 0.000 2.432 287 G HA2 -0.210 3.751 3.960 0.003 0.000 0.219 287 G HA3 -0.210 3.751 3.960 0.003 0.000 0.219 287 G C 1.293 176.135 174.900 -0.096 0.000 1.135 287 G CA 0.386 45.373 45.100 -0.188 0.000 0.767 287 G HN 0.080 nan 8.290 nan 0.000 0.550 288 L N 0.829 122.010 121.223 -0.070 0.000 2.599 288 L HA 0.303 4.645 4.340 0.003 0.000 0.230 288 L C 2.074 178.925 176.870 -0.030 0.000 1.141 288 L CA 0.479 55.296 54.840 -0.038 0.000 0.877 288 L CB -0.564 41.481 42.059 -0.023 0.000 1.009 288 L HN 0.390 nan 8.230 nan 0.000 0.447 289 G N 0.052 108.828 108.800 -0.040 0.000 2.176 289 G HA2 -0.291 3.671 3.960 0.003 0.000 0.252 289 G HA3 -0.291 3.671 3.960 0.003 0.000 0.252 289 G C 0.398 175.297 174.900 -0.002 0.000 1.024 289 G CA 0.158 45.245 45.100 -0.023 0.000 0.755 289 G HN 0.327 nan 8.290 nan 0.000 0.507 290 I N 0.521 121.087 120.570 -0.007 0.000 2.365 290 I HA 0.260 4.432 4.170 0.003 0.000 0.291 290 I C 0.866 176.999 176.117 0.026 0.000 1.004 290 I CA -1.048 60.264 61.300 0.018 0.000 1.311 290 I CB 0.992 38.996 38.000 0.006 0.000 1.401 290 I HN 0.290 nan 8.210 nan 0.000 0.491 291 H N 4.805 123.863 119.070 -0.019 0.000 2.848 291 H HA 0.082 4.640 4.556 0.003 0.000 0.317 291 H C 0.848 176.166 175.328 -0.017 0.000 1.046 291 H CA 0.439 56.476 56.048 -0.018 0.000 1.470 291 H CB 0.961 30.715 29.762 -0.014 0.000 1.483 291 H HN 0.733 nan 8.280 nan 0.000 0.548 292 T N 0.385 114.604 114.554 -0.558 0.000 2.964 292 T HA 0.220 4.572 4.350 0.003 0.000 0.250 292 T C 1.629 176.062 174.700 -0.445 0.000 0.982 292 T CA 0.309 62.204 62.100 -0.342 0.000 0.959 292 T CB -0.015 68.743 68.868 -0.183 0.000 1.141 292 T HN 0.912 nan 8.240 nan 0.000 0.494 293 G N 1.172 109.548 108.800 -0.708 0.000 2.159 293 G HA2 -0.207 3.755 3.960 0.003 0.000 0.256 293 G HA3 -0.207 3.755 3.960 0.003 0.000 0.256 293 G C 0.020 174.822 174.900 -0.162 0.000 0.977 293 G CA 0.092 44.979 45.100 -0.355 0.000 0.652 293 G HN 0.809 nan 8.290 nan 0.000 0.531 294 V N 0.910 120.727 119.914 -0.162 0.000 2.612 294 V HA 0.537 4.658 4.120 0.003 0.000 0.301 294 V C 0.419 176.470 176.094 -0.072 0.000 1.046 294 V CA -1.032 61.210 62.300 -0.096 0.000 0.946 294 V CB 1.886 33.660 31.823 -0.082 0.000 1.003 294 V HN 0.351 nan 8.190 nan 0.000 0.459 295 N N 2.786 121.456 118.700 -0.049 0.000 2.485 295 N HA 0.120 4.862 4.740 0.003 0.000 0.243 295 N C 0.627 176.125 175.510 -0.020 0.000 0.987 295 N CA -0.471 52.560 53.050 -0.031 0.000 0.940 295 N CB 1.460 39.933 38.487 -0.022 0.000 1.122 295 N HN 0.643 nan 8.380 nan 0.000 0.509 296 L N 4.286 125.503 121.223 -0.010 0.000 2.042 296 L HA -0.156 4.186 4.340 0.003 0.000 0.210 296 L C 2.063 178.941 176.870 0.013 0.000 1.076 296 L CA 1.861 56.708 54.840 0.010 0.000 0.749 296 L CB -0.420 41.659 42.059 0.034 0.000 0.893 296 L HN 0.595 nan 8.230 nan 0.000 0.432 297 Q N -0.093 119.714 119.800 0.011 0.000 2.084 297 Q HA -0.214 4.128 4.340 0.003 0.000 0.202 297 Q C 2.274 178.278 176.000 0.006 0.000 0.978 297 Q CA 1.744 57.554 55.803 0.012 0.000 0.844 297 Q CB -0.228 28.517 28.738 0.011 0.000 0.898 297 Q HN 0.597 nan 8.270 nan 0.000 0.426 298 K N 0.390 120.788 120.400 -0.003 0.000 2.103 298 K HA -0.009 4.313 4.320 0.003 0.000 0.204 298 K C 2.208 178.800 176.600 -0.012 0.000 1.052 298 K CA 0.367 56.647 56.287 -0.011 0.000 0.945 298 K CB -0.131 32.356 32.500 -0.022 0.000 0.722 298 K HN 0.135 nan 8.250 nan 0.000 0.443 299 L N 1.319 122.535 121.223 -0.012 0.000 2.042 299 L HA -0.214 4.128 4.340 0.003 0.000 0.210 299 L C 2.151 179.024 176.870 0.007 0.000 1.076 299 L CA 1.302 56.137 54.840 -0.009 0.000 0.749 299 L CB -0.164 41.890 42.059 -0.009 0.000 0.893 299 L HN 0.221 nan 8.230 nan 0.000 0.432 300 L N -0.379 120.851 121.223 0.012 0.000 2.046 300 L HA -0.260 4.082 4.340 0.003 0.000 0.208 300 L C 2.468 179.356 176.870 0.029 0.000 1.077 300 L CA 1.480 56.332 54.840 0.019 0.000 0.747 300 L CB -0.436 41.634 42.059 0.017 0.000 0.896 300 L HN 0.287 nan 8.230 nan 0.000 0.432 301 E N -0.083 120.132 120.200 0.026 0.000 2.058 301 E HA -0.256 4.096 4.350 0.003 0.000 0.194 301 E C 2.290 178.929 176.600 0.065 0.000 0.997 301 E CA 1.250 57.673 56.400 0.039 0.000 0.801 301 E CB -0.218 29.492 29.700 0.017 0.000 0.746 301 E HN 0.505 nan 8.360 nan 0.000 0.450 302 A N 0.841 123.684 122.820 0.038 0.000 1.940 302 A HA -0.148 4.174 4.320 0.003 0.000 0.219 302 A C 2.364 180.022 177.584 0.123 0.000 1.176 302 A CA 1.834 53.905 52.037 0.057 0.000 0.631 302 A CB -1.035 17.970 19.000 0.009 0.000 0.814 302 A HN 0.386 nan 8.150 nan 0.000 0.446 303 G N -0.282 108.565 108.800 0.078 0.000 2.403 303 G HA2 -0.236 3.725 3.960 0.003 0.000 0.216 303 G HA3 -0.236 3.725 3.960 0.003 0.000 0.216 303 G C 1.452 176.394 174.900 0.071 0.000 1.154 303 G CA 1.138 46.278 45.100 0.067 0.000 0.784 303 G HN 0.628 nan 8.290 nan 0.000 0.538 304 N N 0.054 118.801 118.700 0.078 0.000 2.120 304 N HA -0.129 4.612 4.740 0.003 0.000 0.188 304 N C 1.802 177.364 175.510 0.086 0.000 1.024 304 N CA 1.135 54.223 53.050 0.064 0.000 0.852 304 N CB -0.393 38.132 38.487 0.063 0.000 1.003 304 N HN 0.241 nan 8.380 nan 0.000 0.424 305 F N 0.717 120.663 119.950 -0.006 0.000 2.043 305 F HA -0.164 4.367 4.527 0.006 0.000 0.297 305 F C 2.128 177.925 175.800 -0.006 0.000 1.121 305 F CA 1.457 59.455 58.000 -0.004 0.000 1.199 305 F CB -0.837 38.162 39.000 -0.003 0.000 0.968 305 F HN 0.158 nan 8.300 nan 0.000 0.478 306 I N 0.103 120.675 120.570 0.004 0.000 2.286 306 I HA -0.273 3.899 4.170 0.003 0.000 0.248 306 I C 2.349 178.382 176.117 -0.140 0.000 1.115 306 I CA 1.378 62.608 61.300 -0.117 0.000 1.392 306 I CB -1.035 36.995 38.000 0.050 0.000 1.065 306 I HN 0.371 nan 8.210 nan 0.000 0.418 307 C N 0.303 119.559 119.300 -0.074 0.000 2.429 307 C HA -0.166 4.295 4.460 0.003 0.000 0.277 307 C C 2.695 177.626 174.990 -0.099 0.000 1.262 307 C CA 1.103 60.080 59.018 -0.068 0.000 1.733 307 C CB -1.183 26.536 27.740 -0.035 0.000 2.010 307 C HN 0.572 nan 8.230 nan 0.000 0.483 308 Q N 0.608 120.332 119.800 -0.128 0.000 2.046 308 Q HA -0.083 4.259 4.340 0.003 0.000 0.200 308 Q C 2.423 178.313 176.000 -0.184 0.000 0.975 308 Q CA 1.641 57.364 55.803 -0.134 0.000 0.836 308 Q CB -0.397 28.268 28.738 -0.122 0.000 0.896 308 Q HN 0.697 nan 8.270 nan 0.000 0.428 309 A N 0.305 122.937 122.820 -0.313 0.000 2.178 309 A HA -0.096 4.226 4.320 0.003 0.000 0.218 309 A C 1.700 179.172 177.584 -0.188 0.000 1.157 309 A CA 0.856 52.703 52.037 -0.316 0.000 0.689 309 A CB -0.058 18.613 19.000 -0.550 0.000 0.787 309 A HN 0.271 nan 8.150 nan 0.000 0.465 310 L N -0.982 120.152 121.223 -0.149 0.000 2.766 310 L HA 0.273 4.615 4.340 0.003 0.000 0.242 310 L C 0.786 177.612 176.870 -0.074 0.000 1.136 310 L CA 0.678 55.461 54.840 -0.095 0.000 0.933 310 L CB -0.763 41.249 42.059 -0.079 0.000 1.241 310 L HN 0.617 nan 8.230 nan 0.000 0.522 311 N N 0.746 119.399 118.700 -0.079 0.000 2.714 311 N HA -0.263 4.478 4.740 0.003 0.000 0.250 311 N C -0.525 174.956 175.510 -0.048 0.000 1.117 311 N CA 0.787 53.801 53.050 -0.060 0.000 0.719 311 N CB -0.302 38.154 38.487 -0.051 0.000 1.081 311 N HN 0.458 nan 8.380 nan 0.000 0.557 312 R N -0.041 120.430 120.500 -0.050 0.000 2.561 312 R HA 0.482 4.823 4.340 0.003 0.000 0.297 312 R C -0.717 175.560 176.300 -0.038 0.000 0.969 312 R CA -1.001 55.074 56.100 -0.041 0.000 0.879 312 R CB 0.939 31.216 30.300 -0.040 0.000 1.178 312 R HN -0.140 nan 8.270 nan 0.000 0.445 313 K N 1.356 121.737 120.400 -0.032 0.000 2.380 313 K HA 0.094 4.416 4.320 0.003 0.000 0.267 313 K C 0.229 176.812 176.600 -0.027 0.000 0.990 313 K CA -0.064 56.206 56.287 -0.028 0.000 0.946 313 K CB 0.850 33.334 32.500 -0.026 0.000 0.937 313 K HN 0.807 nan 8.250 nan 0.000 0.491 314 T N 0.018 114.558 114.554 -0.023 0.000 2.855 314 T HA 0.032 4.384 4.350 0.003 0.000 0.314 314 T C 0.820 175.505 174.700 -0.025 0.000 1.077 314 T CA -0.035 62.052 62.100 -0.021 0.000 1.095 314 T CB 0.321 69.180 68.868 -0.016 0.000 0.987 314 T HN 0.446 nan 8.240 nan 0.000 0.546 315 S N 1.812 117.497 115.700 -0.025 0.000 2.539 315 S HA 0.193 4.665 4.470 0.003 0.000 0.221 315 S C 0.676 175.260 174.600 -0.027 0.000 0.987 315 S CA -0.388 57.795 58.200 -0.028 0.000 0.929 315 S CB 0.350 63.532 63.200 -0.031 0.000 0.832 315 S HN 0.728 nan 8.310 nan 0.000 0.492 316 S N 2.338 118.024 115.700 -0.024 0.000 2.455 316 S HA 0.180 4.652 4.470 0.003 0.000 0.278 316 S C 1.245 175.820 174.600 -0.042 0.000 1.216 316 S CA -0.529 57.654 58.200 -0.028 0.000 1.055 316 S CB 0.305 63.493 63.200 -0.020 0.000 0.939 316 S HN 0.094 nan 8.310 nan 0.000 0.494 317 K N 3.953 124.321 120.400 -0.054 0.000 2.097 317 K HA -0.053 4.269 4.320 0.003 0.000 0.206 317 K C 2.013 178.551 176.600 -0.103 0.000 1.049 317 K CA 0.977 57.220 56.287 -0.074 0.000 0.933 317 K CB -0.708 31.743 32.500 -0.083 0.000 0.717 317 K HN 0.575 nan 8.250 nan 0.000 0.442 318 V N 1.712 121.552 119.914 -0.123 0.000 2.343 318 V HA -0.262 3.859 4.120 0.003 0.000 0.247 318 V C 2.505 178.551 176.094 -0.081 0.000 1.051 318 V CA 1.962 64.172 62.300 -0.150 0.000 1.036 318 V CB -0.806 30.939 31.823 -0.130 0.000 0.654 318 V HN 0.289 nan 8.190 nan 0.000 0.451 319 A N -0.676 122.115 122.820 -0.049 0.000 1.858 319 A HA -0.304 4.018 4.320 0.003 0.000 0.216 319 A C 2.175 179.740 177.584 -0.032 0.000 1.190 319 A CA 2.054 54.074 52.037 -0.028 0.000 0.617 319 A CB -0.598 18.392 19.000 -0.018 0.000 0.827 319 A HN 0.609 nan 8.150 nan 0.000 0.443 320 Q N -0.834 118.944 119.800 -0.038 0.000 2.152 320 Q HA -0.166 4.176 4.340 0.003 0.000 0.206 320 Q C 2.252 178.229 176.000 -0.039 0.000 0.985 320 Q CA 1.519 57.301 55.803 -0.035 0.000 0.863 320 Q CB -0.375 28.340 28.738 -0.038 0.000 0.904 320 Q HN 0.698 nan 8.270 nan 0.000 0.422 321 A N -0.129 122.657 122.820 -0.056 0.000 2.119 321 A HA -0.047 4.275 4.320 0.003 0.000 0.216 321 A C 1.961 179.519 177.584 -0.043 0.000 1.152 321 A CA 1.126 53.128 52.037 -0.060 0.000 0.708 321 A CB -0.082 18.859 19.000 -0.098 0.000 0.805 321 A HN 0.230 nan 8.150 nan 0.000 0.460 322 T N -2.018 112.515 114.554 -0.035 0.000 2.866 322 T HA 0.197 4.549 4.350 0.003 0.000 0.250 322 T C 0.551 175.246 174.700 -0.008 0.000 1.033 322 T CA 1.220 63.310 62.100 -0.016 0.000 1.145 322 T CB -0.184 68.679 68.868 -0.008 0.000 0.866 322 T HN 0.497 nan 8.240 nan 0.000 0.434 323 C N 0.000 119.295 119.300 -0.009 0.000 2.653 323 C HA 0.000 4.462 4.460 0.003 0.000 0.325 323 C CA 0.000 59.015 59.018 -0.004 0.000 1.963 323 C CB 0.000 27.741 27.740 0.002 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568