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 3hdm_1_A DATA FIRST_RESID 81 DATA SEQUENCE QQINLGPSSN PHAKPSDFHF LKVIGKGSFG KVLLARHKAE EVFYAVKVLQ DATA SEQUENCE KKAILXXXXX XXXXXXXXVL LKNVKHPFLV GLHFSFQTAD KLYFVLDYIN DATA SEQUENCE GGELFYHLQR ERCFLEPRAR FYAAEIASAL GYLHSLNIVY RDLKPENILL DATA SEQUENCE DSQGHIVLTD FGLCKENIEH NSTTSTFCGT PEYLAPEVLH KQPYDRTVDW DATA SEQUENCE WCLGAVLYEM LYGLPPFYSR NTAEMYDNIL NKPLQLKPNI TNSARHLLEG DATA SEQUENCE LLQKDRTKRL GAKDDFMEIK SHVFFSLINW DDLINKKITP PFNPNVSG 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 81 Q HA 0.000 nan 4.340 nan 0.000 0.214 81 Q C 0.000 176.009 176.000 0.015 0.000 1.003 81 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 81 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 82 Q N 1.321 121.132 119.800 0.018 0.000 2.281 82 Q HA 0.630 4.971 4.340 0.000 0.000 0.267 82 Q C 0.341 176.356 176.000 0.025 0.000 1.053 82 Q CA -0.175 55.643 55.803 0.025 0.000 0.905 82 Q CB -0.375 28.379 28.738 0.027 0.000 1.195 82 Q HN 0.647 nan 8.270 nan 0.000 0.398 83 I N 2.416 123.003 120.570 0.028 0.000 2.588 83 I HA 0.033 4.203 4.170 0.000 0.000 0.283 83 I C 0.558 176.701 176.117 0.043 0.000 1.119 83 I CA -0.501 60.817 61.300 0.030 0.000 1.419 83 I CB 0.679 38.698 38.000 0.031 0.000 1.394 83 I HN 0.837 nan 8.210 nan 0.000 0.562 84 N N 5.163 123.887 118.700 0.039 0.000 2.431 84 N HA 0.132 4.872 4.740 0.000 0.000 0.265 84 N C 0.755 176.308 175.510 0.072 0.000 1.184 84 N CA -0.020 53.059 53.050 0.048 0.000 0.943 84 N CB 0.605 39.113 38.487 0.034 0.000 1.080 84 N HN 0.505 nan 8.380 nan 0.000 0.477 85 L N 2.318 123.599 121.223 0.097 0.000 2.556 85 L HA 0.402 4.743 4.340 0.000 0.000 0.226 85 L C 1.310 178.264 176.870 0.141 0.000 1.089 85 L CA 0.202 55.132 54.840 0.150 0.000 0.864 85 L CB -0.527 41.645 42.059 0.189 0.000 1.067 85 L HN 0.815 nan 8.230 nan 0.000 0.477 86 G N 0.381 109.243 108.800 0.103 0.000 2.472 86 G HA2 -0.184 3.776 3.960 0.000 0.000 0.205 86 G HA3 -0.184 3.776 3.960 0.000 0.000 0.205 86 G C -2.288 172.670 174.900 0.096 0.000 1.270 86 G CA -0.267 44.887 45.100 0.089 0.000 0.974 86 G HN -0.040 nan 8.290 nan 0.000 0.542 87 P HA 0.057 nan 4.420 nan 0.000 0.222 87 P C 2.097 179.467 177.300 0.117 0.000 1.153 87 P CA 2.232 65.385 63.100 0.089 0.000 0.798 87 P CB -0.172 31.575 31.700 0.077 0.000 0.796 88 S N -1.417 114.373 115.700 0.150 0.000 2.447 88 S HA -0.054 4.416 4.470 0.000 0.000 0.233 88 S C 1.288 176.032 174.600 0.241 0.000 1.006 88 S CA 0.159 58.481 58.200 0.203 0.000 0.957 88 S CB -1.255 62.083 63.200 0.229 0.000 0.773 88 S HN 0.119 nan 8.310 nan 0.000 0.507 89 S N 2.528 118.347 115.700 0.198 0.000 2.561 89 S HA 0.054 4.525 4.470 0.000 0.000 0.294 89 S C -0.155 174.543 174.600 0.165 0.000 1.294 89 S CA -0.272 58.044 58.200 0.194 0.000 1.055 89 S CB -0.194 63.086 63.200 0.133 0.000 0.819 89 S HN 0.539 nan 8.310 nan 0.000 0.503 90 N N 4.297 123.111 118.700 0.190 0.000 2.573 90 N HA 0.331 5.071 4.740 0.000 0.000 0.262 90 N C -2.012 173.495 175.510 -0.006 0.000 1.029 90 N CA -1.865 51.222 53.050 0.061 0.000 0.882 90 N CB 1.834 40.322 38.487 0.003 0.000 1.204 90 N HN 0.401 nan 8.380 nan 0.000 0.519 91 P HA -0.045 nan 4.420 nan 0.000 0.230 91 P C 0.536 177.666 177.300 -0.284 0.000 1.158 91 P CA 0.971 63.939 63.100 -0.221 0.000 0.769 91 P CB 0.392 31.890 31.700 -0.336 0.000 0.807 92 H N -0.540 118.466 119.070 -0.107 0.000 2.562 92 H HA 0.344 4.901 4.556 0.000 0.000 0.267 92 H C 0.916 176.104 175.328 -0.234 0.000 0.959 92 H CA 0.012 55.967 56.048 -0.154 0.000 1.204 92 H CB 0.086 29.747 29.762 -0.169 0.000 1.430 92 H HN 0.084 nan 8.280 nan 0.000 0.545 93 A N 1.480 124.161 122.820 -0.232 0.000 2.331 93 A HA 0.576 4.896 4.320 0.000 0.000 0.283 93 A C 0.574 177.748 177.584 -0.684 0.000 1.142 93 A CA -0.084 51.636 52.037 -0.528 0.000 0.812 93 A CB 0.149 18.723 19.000 -0.709 0.000 1.074 93 A HN 0.423 nan 8.150 nan 0.000 0.497 94 K N 2.818 122.867 120.400 -0.585 0.000 2.443 94 K HA 0.729 5.049 4.320 0.000 0.000 0.251 94 K C -2.752 173.746 176.600 -0.171 0.000 0.972 94 K CA -1.586 54.513 56.287 -0.313 0.000 0.833 94 K CB 0.599 33.019 32.500 -0.134 0.000 1.317 94 K HN 0.380 nan 8.250 nan 0.000 0.441 95 P HA -0.210 nan 4.420 nan 0.000 0.218 95 P C 1.222 178.666 177.300 0.240 0.000 1.146 95 P CA 2.102 65.364 63.100 0.270 0.000 0.813 95 P CB 0.224 31.990 31.700 0.111 0.000 0.778 96 S N -1.874 113.857 115.700 0.052 0.000 2.595 96 S HA -0.085 4.386 4.470 0.000 0.000 0.235 96 S C 1.304 175.805 174.600 -0.166 0.000 0.974 96 S CA 0.711 58.898 58.200 -0.021 0.000 0.942 96 S CB -0.909 62.270 63.200 -0.036 0.000 0.766 96 S HN 0.115 nan 8.310 nan 0.000 0.536 97 D N 0.465 120.676 120.400 -0.314 0.000 2.347 97 D HA 0.199 4.839 4.640 0.000 0.000 0.213 97 D C -0.460 175.264 176.300 -0.961 0.000 0.985 97 D CA 0.443 54.010 54.000 -0.720 0.000 0.879 97 D CB 0.018 40.229 40.800 -0.981 0.000 0.919 97 D HN 0.459 nan 8.370 nan 0.000 0.526 98 F N 0.173 119.921 119.950 -0.338 0.000 2.495 98 F HA 0.247 4.774 4.527 0.000 0.000 0.327 98 F C 0.784 176.301 175.800 -0.471 0.000 1.103 98 F CA -0.921 56.793 58.000 -0.477 0.000 0.949 98 F CB 1.546 40.070 39.000 -0.793 0.000 1.142 98 F HN -0.187 nan 8.300 nan 0.000 0.457 99 H N 3.882 122.824 119.070 -0.213 0.000 2.782 99 H HA 0.216 4.773 4.556 0.000 0.000 0.285 99 H C -1.003 174.224 175.328 -0.168 0.000 1.093 99 H CA -0.106 55.871 56.048 -0.119 0.000 1.410 99 H CB 0.613 30.346 29.762 -0.049 0.000 1.439 99 H HN 0.430 nan 8.280 nan 0.000 0.469 100 F N 4.523 124.569 119.950 0.160 0.000 2.404 100 F HA 0.030 4.557 4.527 0.000 0.000 0.358 100 F C 0.765 176.640 175.800 0.125 0.000 1.120 100 F CA -0.549 57.536 58.000 0.142 0.000 1.144 100 F CB 0.929 39.992 39.000 0.105 0.000 1.133 100 F HN 0.424 nan 8.300 nan 0.000 0.495 101 L N 2.830 124.218 121.223 0.275 0.000 2.187 101 L HA 0.187 4.528 4.340 0.000 0.000 0.197 101 L C 0.476 177.437 176.870 0.153 0.000 1.090 101 L CA 0.984 55.938 54.840 0.191 0.000 0.781 101 L CB -0.237 41.910 42.059 0.147 0.000 0.956 101 L HN 0.558 nan 8.230 nan 0.000 0.463 102 K N -2.142 118.344 120.400 0.143 0.000 2.533 102 K HA 0.534 4.854 4.320 0.000 0.000 0.284 102 K C -1.342 175.324 176.600 0.110 0.000 1.025 102 K CA -0.879 55.472 56.287 0.106 0.000 0.900 102 K CB 1.742 34.287 32.500 0.074 0.000 1.519 102 K HN -0.295 nan 8.250 nan 0.000 0.432 103 V N 2.656 122.618 119.914 0.079 0.000 2.408 103 V HA 0.126 4.247 4.120 0.000 0.000 0.267 103 V C 1.356 177.494 176.094 0.073 0.000 1.047 103 V CA -0.286 62.056 62.300 0.070 0.000 0.937 103 V CB 0.478 32.327 31.823 0.043 0.000 0.999 103 V HN 0.721 nan 8.190 nan 0.000 0.472 104 I N 3.009 123.634 120.570 0.091 0.000 2.235 104 I HA 0.225 4.395 4.170 0.000 0.000 0.241 104 I C 1.250 177.403 176.117 0.061 0.000 1.085 104 I CA 1.517 62.875 61.300 0.098 0.000 1.378 104 I CB 0.217 38.303 38.000 0.143 0.000 1.076 104 I HN 0.802 nan 8.210 nan 0.000 0.415 105 G N -0.004 108.825 108.800 0.048 0.000 2.441 105 G HA2 0.397 4.357 3.960 0.000 0.000 0.294 105 G HA3 0.397 4.357 3.960 0.000 0.000 0.294 105 G C -1.677 173.228 174.900 0.009 0.000 1.393 105 G CA -0.696 44.418 45.100 0.023 0.000 0.796 105 G HN -0.064 nan 8.290 nan 0.000 0.494 106 K N -0.090 120.301 120.400 -0.015 0.000 2.507 106 K HA 0.577 4.898 4.320 0.000 0.000 0.251 106 K C 0.513 177.063 176.600 -0.085 0.000 0.943 106 K CA -0.520 55.743 56.287 -0.040 0.000 0.794 106 K CB 2.635 35.117 32.500 -0.030 0.000 1.188 106 K HN 0.710 nan 8.250 nan 0.000 0.428 107 G N 0.404 109.111 108.800 -0.156 0.000 3.152 107 G HA2 -0.031 3.929 3.960 0.000 0.000 0.157 107 G HA3 -0.031 3.929 3.960 0.000 0.000 0.157 107 G C 0.614 175.336 174.900 -0.297 0.000 1.786 107 G CA -0.120 44.825 45.100 -0.259 0.000 1.055 107 G HN 0.468 nan 8.290 nan 0.000 0.528 108 S N -0.377 114.996 115.700 -0.545 0.000 2.503 108 S HA 0.316 4.786 4.470 0.000 0.000 0.217 108 S C -0.391 174.021 174.600 -0.314 0.000 0.999 108 S CA 0.181 58.152 58.200 -0.381 0.000 0.914 108 S CB -0.162 62.888 63.200 -0.250 0.000 0.782 108 S HN 0.420 nan 8.310 nan 0.000 0.520 109 F N -1.159 118.696 119.950 -0.158 0.000 2.619 109 F HA 0.738 5.265 4.527 0.000 0.000 0.308 109 F C 0.316 176.064 175.800 -0.087 0.000 1.097 109 F CA -1.000 56.913 58.000 -0.144 0.000 0.953 109 F CB 0.335 39.195 39.000 -0.232 0.000 1.287 109 F HN 0.130 nan 8.300 nan 0.000 0.446 110 G N 1.784 110.673 108.800 0.148 0.000 2.697 110 G HA2 0.333 4.293 3.960 0.000 0.000 0.240 110 G HA3 0.333 4.293 3.960 0.000 0.000 0.240 110 G C -1.008 173.910 174.900 0.030 0.000 1.346 110 G CA -0.232 44.921 45.100 0.087 0.000 0.887 110 G HN 1.651 nan 8.290 nan 0.000 0.569 111 K N -2.357 118.055 120.400 0.020 0.000 2.477 111 K HA 0.857 5.177 4.320 0.000 0.000 0.255 111 K C -0.673 175.946 176.600 0.030 0.000 0.952 111 K CA -0.416 55.877 56.287 0.010 0.000 0.826 111 K CB 1.855 34.350 32.500 -0.009 0.000 1.331 111 K HN 1.600 nan 8.250 nan 0.000 0.437 112 V N 2.295 122.236 119.914 0.044 0.000 2.495 112 V HA 0.578 4.698 4.120 0.000 0.000 0.298 112 V C -0.516 175.634 176.094 0.093 0.000 1.031 112 V CA -0.859 61.486 62.300 0.074 0.000 0.871 112 V CB 1.126 32.998 31.823 0.081 0.000 0.988 112 V HN 0.781 nan 8.190 nan 0.000 0.432 113 L N 4.666 125.967 121.223 0.131 0.000 2.362 113 L HA 0.579 4.919 4.340 0.000 0.000 0.271 113 L C -0.651 176.350 176.870 0.218 0.000 1.002 113 L CA -0.899 54.049 54.840 0.180 0.000 0.818 113 L CB 2.000 44.199 42.059 0.234 0.000 1.298 113 L HN 0.463 nan 8.230 nan 0.000 0.420 114 L N 2.989 124.334 121.223 0.202 0.000 2.360 114 L HA 0.657 4.997 4.340 0.000 0.000 0.276 114 L C -0.103 176.879 176.870 0.187 0.000 1.121 114 L CA 0.413 55.353 54.840 0.166 0.000 0.845 114 L CB 0.632 42.733 42.059 0.071 0.000 1.143 114 L HN 0.722 nan 8.230 nan 0.000 0.452 115 A N 6.042 128.963 122.820 0.167 0.000 2.422 115 A HA 0.702 5.022 4.320 0.000 0.000 0.302 115 A C -0.776 176.923 177.584 0.192 0.000 1.041 115 A CA -0.832 51.273 52.037 0.114 0.000 0.708 115 A CB 1.053 19.990 19.000 -0.105 0.000 1.257 115 A HN 0.762 nan 8.150 nan 0.000 0.414 116 R N 2.020 122.609 120.500 0.149 0.000 2.255 116 R HA 0.259 4.599 4.340 0.000 0.000 0.326 116 R C -0.696 175.669 176.300 0.109 0.000 0.986 116 R CA -0.526 55.580 56.100 0.011 0.000 0.847 116 R CB 0.476 30.680 30.300 -0.159 0.000 1.111 116 R HN 0.931 nan 8.270 nan 0.000 0.452 117 H N 4.932 124.043 119.070 0.069 0.000 3.026 117 H HA -0.013 4.544 4.556 0.000 0.000 0.289 117 H C 0.295 175.528 175.328 -0.158 0.000 1.022 117 H CA 0.989 57.011 56.048 -0.043 0.000 1.477 117 H CB 0.922 30.730 29.762 0.076 0.000 1.510 117 H HN 0.676 nan 8.280 nan 0.000 0.535 118 K N 3.533 123.702 120.400 -0.385 0.000 2.034 118 K HA -0.212 4.108 4.320 0.000 0.000 0.214 118 K C 1.998 178.525 176.600 -0.122 0.000 1.051 118 K CA 1.857 58.022 56.287 -0.204 0.000 0.931 118 K CB 0.018 32.399 32.500 -0.199 0.000 0.715 118 K HN 0.644 nan 8.250 nan 0.000 0.446 119 A N 1.038 123.814 122.820 -0.074 0.000 1.855 119 A HA -0.161 4.159 4.320 0.000 0.000 0.213 119 A C 2.031 179.662 177.584 0.078 0.000 1.195 119 A CA 1.311 53.368 52.037 0.034 0.000 0.610 119 A CB -0.454 18.581 19.000 0.058 0.000 0.837 119 A HN 0.345 nan 8.150 nan 0.000 0.444 120 E N -1.284 119.057 120.200 0.235 0.000 2.204 120 E HA -0.022 4.328 4.350 0.000 0.000 0.195 120 E C 0.853 177.409 176.600 -0.072 0.000 0.990 120 E CA 1.494 57.889 56.400 -0.008 0.000 0.821 120 E CB -0.106 29.479 29.700 -0.193 0.000 0.750 120 E HN 0.696 nan 8.360 nan 0.000 0.477 121 E N -1.320 118.828 120.200 -0.088 0.000 2.957 121 E HA -0.177 4.173 4.350 0.000 0.000 0.287 121 E C -0.124 176.225 176.600 -0.417 0.000 0.976 121 E CA 0.842 57.101 56.400 -0.235 0.000 0.907 121 E CB -2.855 26.735 29.700 -0.183 0.000 1.456 121 E HN 0.364 nan 8.360 nan 0.000 0.421 122 V N -3.592 116.063 119.914 -0.432 0.000 3.019 122 V HA 0.967 5.087 4.120 0.000 0.000 0.317 122 V C 0.285 175.902 176.094 -0.795 0.000 1.094 122 V CA -1.427 60.491 62.300 -0.636 0.000 1.000 122 V CB 1.768 33.295 31.823 -0.494 0.000 1.060 122 V HN 0.587 nan 8.190 nan 0.000 0.443 123 F N 1.497 121.199 119.950 -0.413 0.000 2.404 123 F HA 0.768 5.296 4.527 0.000 0.000 0.339 123 F C -0.146 175.392 175.800 -0.437 0.000 1.105 123 F CA -0.280 57.510 58.000 -0.351 0.000 1.087 123 F CB 0.877 39.672 39.000 -0.342 0.000 1.143 123 F HN 0.468 nan 8.300 nan 0.000 0.491 124 Y N 0.249 120.667 120.300 0.198 0.000 2.634 124 Y HA 0.711 5.261 4.550 0.000 0.000 0.340 124 Y C -0.381 175.639 175.900 0.200 0.000 1.058 124 Y CA -1.754 56.456 58.100 0.184 0.000 1.081 124 Y CB 1.870 40.385 38.460 0.092 0.000 1.295 124 Y HN 0.596 nan 8.280 nan 0.000 0.487 125 A N 1.311 124.371 122.820 0.400 0.000 2.258 125 A HA 0.662 4.982 4.320 0.000 0.000 0.316 125 A C -1.404 176.256 177.584 0.126 0.000 1.279 125 A CA -0.560 51.641 52.037 0.273 0.000 0.876 125 A CB 0.080 19.235 19.000 0.259 0.000 1.170 125 A HN 0.456 nan 8.150 nan 0.000 0.520 126 V N 3.730 123.703 119.914 0.098 0.000 2.311 126 V HA 0.249 4.369 4.120 0.000 0.000 0.275 126 V C 0.388 176.522 176.094 0.068 0.000 1.022 126 V CA -0.620 61.694 62.300 0.023 0.000 0.830 126 V CB 0.999 32.813 31.823 -0.014 0.000 1.012 126 V HN 0.915 nan 8.190 nan 0.000 0.452 127 K N 4.081 124.516 120.400 0.059 0.000 2.322 127 K HA 0.507 4.828 4.320 0.000 0.000 0.283 127 K C -0.958 175.693 176.600 0.084 0.000 1.042 127 K CA -0.252 56.116 56.287 0.134 0.000 0.958 127 K CB 1.036 33.688 32.500 0.253 0.000 0.984 127 K HN 0.507 nan 8.250 nan 0.000 0.473 128 V N 6.301 126.194 119.914 -0.035 0.000 2.407 128 V HA 0.348 4.468 4.120 0.000 0.000 0.291 128 V C -0.873 175.123 176.094 -0.162 0.000 1.018 128 V CA -0.982 61.131 62.300 -0.311 0.000 0.842 128 V CB 1.115 32.678 31.823 -0.433 0.000 0.996 128 V HN 0.655 nan 8.190 nan 0.000 0.426 129 L N 4.496 125.632 121.223 -0.145 0.000 2.346 129 L HA 0.581 4.922 4.340 0.000 0.000 0.276 129 L C 0.032 176.829 176.870 -0.122 0.000 1.006 129 L CA 0.081 54.903 54.840 -0.031 0.000 0.817 129 L CB 2.020 44.163 42.059 0.139 0.000 1.272 129 L HN 0.675 nan 8.230 nan 0.000 0.421 130 Q N 3.053 122.803 119.800 -0.083 0.000 2.293 130 Q HA 0.159 4.500 4.340 0.000 0.000 0.251 130 Q C 0.433 176.398 176.000 -0.058 0.000 0.930 130 Q CA -0.139 55.616 55.803 -0.081 0.000 0.893 130 Q CB 1.548 30.251 28.738 -0.057 0.000 1.215 130 Q HN 0.541 nan 8.270 nan 0.000 0.425 131 K N 1.821 122.190 120.400 -0.052 0.000 2.147 131 K HA -0.135 4.185 4.320 0.000 0.000 0.205 131 K C 1.469 178.050 176.600 -0.033 0.000 1.049 131 K CA 1.383 57.648 56.287 -0.037 0.000 0.936 131 K CB 0.061 32.546 32.500 -0.024 0.000 0.722 131 K HN 0.505 nan 8.250 nan 0.000 0.446 132 K N 0.166 120.549 120.400 -0.029 0.000 3.077 132 K HA 0.182 4.503 4.320 0.000 0.000 0.269 132 K C 0.808 177.391 176.600 -0.029 0.000 0.973 132 K CA 0.880 57.152 56.287 -0.024 0.000 1.162 132 K CB -0.393 32.097 32.500 -0.017 0.000 1.079 132 K HN 0.338 nan 8.250 nan 0.000 0.456 133 A N -0.341 122.453 122.820 -0.043 0.000 2.340 133 A HA 0.402 4.722 4.320 0.000 0.000 0.213 133 A C 0.285 177.817 177.584 -0.087 0.000 1.299 133 A CA -0.166 51.836 52.037 -0.058 0.000 0.994 133 A CB 0.276 19.238 19.000 -0.065 0.000 1.132 133 A HN 0.384 nan 8.150 nan 0.000 0.519 134 I N 2.604 123.126 120.570 -0.080 0.000 2.452 134 I HA 0.282 4.452 4.170 0.000 0.000 0.287 134 I C 0.274 176.357 176.117 -0.058 0.000 1.079 134 I CA 0.241 61.491 61.300 -0.083 0.000 1.387 134 I CB 0.691 38.653 38.000 -0.064 0.000 1.404 134 I HN 0.463 nan 8.210 nan 0.000 0.522 150 L N 3.580 124.788 121.223 -0.024 0.000 2.162 150 L HA 0.531 4.871 4.340 0.000 0.000 0.205 150 L C 0.559 177.381 176.870 -0.081 0.000 1.086 150 L CA 1.564 56.373 54.840 -0.053 0.000 0.778 150 L CB 0.456 42.504 42.059 -0.018 0.000 0.928 150 L HN 0.763 nan 8.230 nan 0.000 0.446 151 L N 0.407 121.613 121.223 -0.028 0.000 2.333 151 L HA 0.403 4.743 4.340 0.000 0.000 0.280 151 L C -0.531 176.324 176.870 -0.025 0.000 1.004 151 L CA -0.182 54.629 54.840 -0.047 0.000 0.820 151 L CB 1.059 43.155 42.059 0.062 0.000 1.247 151 L HN 0.085 nan 8.230 nan 0.000 0.416 152 K N 4.878 125.239 120.400 -0.066 0.000 2.753 152 K HA 0.269 4.589 4.320 0.000 0.000 0.185 152 K C -0.588 175.994 176.600 -0.029 0.000 1.071 152 K CA -0.329 55.937 56.287 -0.035 0.000 0.999 152 K CB 0.307 32.775 32.500 -0.052 0.000 1.244 152 K HN 0.790 nan 8.250 nan 0.000 0.594 153 N N 2.282 120.997 118.700 0.025 0.000 2.458 153 N HA 0.023 4.764 4.740 0.000 0.000 0.258 153 N C -0.986 174.559 175.510 0.059 0.000 1.219 153 N CA 0.298 53.384 53.050 0.061 0.000 0.902 153 N CB 0.801 39.359 38.487 0.118 0.000 1.076 153 N HN 0.083 nan 8.380 nan 0.000 0.455 154 V N 4.079 124.036 119.914 0.072 0.000 2.483 154 V HA 0.257 4.377 4.120 0.000 0.000 0.297 154 V C -0.090 176.093 176.094 0.149 0.000 1.027 154 V CA -0.858 61.510 62.300 0.112 0.000 0.855 154 V CB 1.576 33.459 31.823 0.101 0.000 0.995 154 V HN 0.602 nan 8.190 nan 0.000 0.424 155 K N 3.343 123.833 120.400 0.150 0.000 2.249 155 K HA 0.631 4.951 4.320 0.000 0.000 0.280 155 K C -0.734 175.946 176.600 0.133 0.000 1.033 155 K CA -0.414 55.937 56.287 0.108 0.000 0.946 155 K CB 0.827 33.358 32.500 0.051 0.000 1.005 155 K HN 0.843 nan 8.250 nan 0.000 0.469 156 H N 1.664 120.695 119.070 -0.064 0.000 3.114 156 H HA 0.122 4.679 4.556 0.000 0.000 0.325 156 H C -2.450 172.744 175.328 -0.224 0.000 1.206 156 H CA -1.118 54.812 56.048 -0.195 0.000 1.316 156 H CB 1.697 31.394 29.762 -0.107 0.000 1.981 156 H HN 0.292 nan 8.280 nan 0.000 0.527 157 P HA -0.106 nan 4.420 nan 0.000 0.220 157 P C 0.042 177.059 177.300 -0.473 0.000 1.144 157 P CA 1.260 63.936 63.100 -0.706 0.000 0.800 157 P CB 0.096 31.081 31.700 -1.191 0.000 0.772 158 F N -2.427 117.664 119.950 0.235 0.000 2.683 158 F HA 0.281 4.808 4.527 0.000 0.000 0.306 158 F C 0.747 176.670 175.800 0.205 0.000 1.102 158 F CA -0.649 57.485 58.000 0.223 0.000 1.244 158 F CB -0.257 38.880 39.000 0.228 0.000 1.029 158 F HN -0.233 nan 8.300 nan 0.000 0.545 159 L N 0.533 121.947 121.223 0.317 0.000 2.307 159 L HA 0.421 4.761 4.340 0.000 0.000 0.284 159 L C 0.101 177.078 176.870 0.178 0.000 1.023 159 L CA -1.013 53.971 54.840 0.240 0.000 0.810 159 L CB 2.099 44.287 42.059 0.214 0.000 1.231 159 L HN -0.292 nan 8.230 nan 0.000 0.423 160 V N 3.269 123.288 119.914 0.175 0.000 2.644 160 V HA 0.078 4.198 4.120 0.000 0.000 0.305 160 V C 0.911 177.059 176.094 0.090 0.000 1.053 160 V CA 0.178 62.558 62.300 0.133 0.000 1.186 160 V CB 0.959 32.863 31.823 0.134 0.000 0.895 160 V HN 0.875 nan 8.190 nan 0.000 0.490 161 G N 6.082 114.901 108.800 0.032 0.000 2.406 161 G HA2 0.422 4.383 3.960 0.000 0.000 0.251 161 G HA3 0.422 4.383 3.960 0.000 0.000 0.251 161 G C -0.771 174.042 174.900 -0.146 0.000 1.271 161 G CA -0.509 44.552 45.100 -0.066 0.000 0.859 161 G HN 0.833 nan 8.290 nan 0.000 0.540 162 L N 2.191 123.335 121.223 -0.132 0.000 2.275 162 L HA 0.438 4.778 4.340 0.000 0.000 0.288 162 L C 0.962 177.723 176.870 -0.181 0.000 1.046 162 L CA -0.540 54.223 54.840 -0.128 0.000 0.805 162 L CB 0.917 42.983 42.059 0.012 0.000 1.193 162 L HN 0.676 nan 8.230 nan 0.000 0.426 163 H N 4.971 123.998 119.070 -0.072 0.000 2.320 163 H HA 0.228 4.785 4.556 0.000 0.000 0.309 163 H C -0.401 175.018 175.328 0.152 0.000 1.057 163 H CA 1.636 57.670 56.048 -0.023 0.000 1.374 163 H CB 0.297 29.925 29.762 -0.223 0.000 1.421 163 H HN 0.603 nan 8.280 nan 0.000 0.532 164 F N -0.922 119.141 119.950 0.189 0.000 2.779 164 F HA 0.530 5.057 4.527 0.000 0.000 0.316 164 F C -0.895 175.050 175.800 0.242 0.000 1.164 164 F CA -1.319 56.798 58.000 0.196 0.000 0.924 164 F CB 1.416 40.529 39.000 0.189 0.000 1.348 164 F HN -0.047 nan 8.300 nan 0.000 0.467 165 S N 0.561 116.574 115.700 0.522 0.000 2.595 165 S HA 0.941 5.411 4.470 0.000 0.000 0.281 165 S C -1.301 173.576 174.600 0.461 0.000 1.117 165 S CA -0.602 57.802 58.200 0.340 0.000 0.873 165 S CB 2.442 65.826 63.200 0.307 0.000 1.108 165 S HN 1.505 nan 8.310 nan 0.000 0.477 166 F N -1.436 118.576 119.950 0.103 0.000 2.831 166 F HA 0.808 5.335 4.527 0.000 0.000 0.318 166 F C -1.435 174.408 175.800 0.072 0.000 1.174 166 F CA -1.063 57.001 58.000 0.107 0.000 0.918 166 F CB 1.076 40.175 39.000 0.165 0.000 1.364 166 F HN 0.863 nan 8.300 nan 0.000 0.475 167 Q N 0.285 120.240 119.800 0.258 0.000 2.456 167 Q HA 0.721 5.061 4.340 0.000 0.000 0.284 167 Q C -1.478 174.670 176.000 0.246 0.000 1.061 167 Q CA -0.753 55.149 55.803 0.165 0.000 0.799 167 Q CB 2.779 31.555 28.738 0.064 0.000 1.445 167 Q HN 0.966 nan 8.270 nan 0.000 0.411 168 T N -2.482 112.207 114.554 0.226 0.000 2.797 168 T HA 0.674 5.024 4.350 0.000 0.000 0.267 168 T C 1.081 175.845 174.700 0.106 0.000 0.986 168 T CA -0.107 62.100 62.100 0.178 0.000 0.999 168 T CB 0.583 69.581 68.868 0.217 0.000 1.508 168 T HN 0.702 nan 8.240 nan 0.000 0.595 169 A N -0.098 122.772 122.820 0.084 0.000 1.969 169 A HA 0.216 4.536 4.320 0.000 0.000 0.218 169 A C 2.100 179.707 177.584 0.038 0.000 1.169 169 A CA 2.080 54.148 52.037 0.052 0.000 0.635 169 A CB -1.659 17.366 19.000 0.043 0.000 0.810 169 A HN 1.026 nan 8.150 nan 0.000 0.445 170 D N -0.865 119.560 120.400 0.042 0.000 2.470 170 D HA 0.306 4.947 4.640 0.000 0.000 0.238 170 D C 0.862 177.150 176.300 -0.019 0.000 1.054 170 D CA 0.453 54.461 54.000 0.012 0.000 0.896 170 D CB 0.070 40.877 40.800 0.010 0.000 1.118 170 D HN 0.489 nan 8.370 nan 0.000 0.497 171 K N -0.197 120.198 120.400 -0.009 0.000 2.318 171 K HA 0.730 5.050 4.320 0.000 0.000 0.249 171 K C -1.195 175.282 176.600 -0.206 0.000 0.942 171 K CA -0.517 55.674 56.287 -0.159 0.000 0.808 171 K CB 2.973 35.295 32.500 -0.296 0.000 1.189 171 K HN 0.148 nan 8.250 nan 0.000 0.428 172 L N 2.627 123.615 121.223 -0.391 0.000 2.317 172 L HA 0.496 4.836 4.340 0.000 0.000 0.281 172 L C -1.026 175.275 176.870 -0.949 0.000 1.024 172 L CA -0.930 53.608 54.840 -0.504 0.000 0.810 172 L CB 0.556 42.401 42.059 -0.356 0.000 1.240 172 L HN 0.502 nan 8.230 nan 0.000 0.427 173 Y N 2.064 121.719 120.300 -1.076 0.000 2.409 173 Y HA 0.592 5.142 4.550 0.000 0.000 0.343 173 Y C -0.716 174.437 175.900 -1.246 0.000 0.973 173 Y CA -0.535 56.898 58.100 -1.112 0.000 1.064 173 Y CB 1.842 39.459 38.460 -1.405 0.000 1.207 173 Y HN 0.280 nan 8.280 nan 0.000 0.452 174 F N 2.014 121.833 119.950 -0.217 0.000 2.499 174 F HA 0.506 5.033 4.527 0.000 0.000 0.333 174 F C -0.758 174.837 175.800 -0.341 0.000 1.138 174 F CA -1.225 56.623 58.000 -0.254 0.000 0.945 174 F CB 1.270 40.082 39.000 -0.313 0.000 1.181 174 F HN 0.060 nan 8.300 nan 0.000 0.435 175 V N 5.417 125.189 119.914 -0.236 0.000 2.385 175 V HA 0.408 4.528 4.120 0.000 0.000 0.269 175 V C 0.091 176.052 176.094 -0.221 0.000 1.043 175 V CA -0.393 61.680 62.300 -0.379 0.000 0.906 175 V CB 0.712 32.013 31.823 -0.869 0.000 0.995 175 V HN 0.594 nan 8.190 nan 0.000 0.467 176 L N 3.016 124.199 121.223 -0.066 0.000 2.286 176 L HA 0.643 4.983 4.340 0.000 0.000 0.265 176 L C -0.141 176.948 176.870 0.364 0.000 1.012 176 L CA -1.150 53.726 54.840 0.060 0.000 0.818 176 L CB 1.364 43.370 42.059 -0.088 0.000 1.337 176 L HN 0.401 nan 8.230 nan 0.000 0.438 177 D N 0.261 120.869 120.400 0.348 0.000 2.455 177 D HA 0.001 4.641 4.640 0.000 0.000 0.241 177 D C -0.752 175.743 176.300 0.325 0.000 1.138 177 D CA 0.335 54.587 54.000 0.421 0.000 0.877 177 D CB 0.687 41.653 40.800 0.276 0.000 1.187 177 D HN 0.266 nan 8.370 nan 0.000 0.451 178 Y N 3.170 123.603 120.300 0.223 0.000 2.404 178 Y HA 0.176 4.726 4.550 0.000 0.000 0.344 178 Y C -0.378 175.596 175.900 0.123 0.000 0.995 178 Y CA -0.633 57.558 58.100 0.152 0.000 1.201 178 Y CB 0.252 38.791 38.460 0.132 0.000 1.151 178 Y HN 0.153 nan 8.280 nan 0.000 0.517 179 I N 7.539 127.836 120.570 -0.455 0.000 2.297 179 I HA 0.096 4.266 4.170 0.000 0.000 0.291 179 I C 0.216 176.043 176.117 -0.484 0.000 1.033 179 I CA -0.392 60.732 61.300 -0.293 0.000 1.253 179 I CB 0.856 38.798 38.000 -0.097 0.000 1.396 179 I HN 0.735 nan 8.210 nan 0.000 0.476 180 N N 3.846 122.396 118.700 -0.251 0.000 2.203 180 N HA 0.037 4.777 4.740 0.000 0.000 0.207 180 N C 1.182 176.695 175.510 0.006 0.000 1.130 180 N CA -0.021 52.947 53.050 -0.136 0.000 0.861 180 N CB 0.311 38.852 38.487 0.092 0.000 1.005 180 N HN 0.575 nan 8.380 nan 0.000 0.507 181 G N -0.532 108.294 108.800 0.043 0.000 2.920 181 G HA2 0.422 4.382 3.960 0.000 0.000 0.208 181 G HA3 0.422 4.382 3.960 0.000 0.000 0.208 181 G C 0.666 175.746 174.900 0.300 0.000 1.159 181 G CA 0.095 45.281 45.100 0.144 0.000 0.784 181 G HN 0.689 nan 8.290 nan 0.000 0.535 182 G N -0.262 108.636 108.800 0.162 0.000 2.712 182 G HA2 -0.131 3.830 3.960 0.000 0.000 0.686 182 G HA3 -0.131 3.830 3.960 0.000 0.000 0.686 182 G C -0.433 174.567 174.900 0.167 0.000 1.321 182 G CA -0.648 44.524 45.100 0.120 0.000 0.813 182 G HN 0.432 nan 8.290 nan 0.000 0.599 183 E N 0.046 120.298 120.200 0.087 0.000 2.392 183 E HA 0.255 4.605 4.350 0.000 0.000 0.264 183 E C 1.588 178.360 176.600 0.286 0.000 1.024 183 E CA -0.327 56.168 56.400 0.158 0.000 0.903 183 E CB 1.049 30.823 29.700 0.123 0.000 0.963 183 E HN 0.594 nan 8.360 nan 0.000 0.432 184 L N 3.130 124.542 121.223 0.316 0.000 2.013 184 L HA -0.205 4.135 4.340 0.000 0.000 0.212 184 L C 1.418 178.521 176.870 0.388 0.000 1.073 184 L CA 1.868 56.916 54.840 0.346 0.000 0.753 184 L CB -0.276 41.946 42.059 0.273 0.000 0.890 184 L HN 0.596 nan 8.230 nan 0.000 0.432 185 F N -1.929 118.092 119.950 0.119 0.000 2.604 185 F HA -0.095 4.432 4.527 0.000 0.000 0.298 185 F C 2.204 178.025 175.800 0.035 0.000 1.131 185 F CA 0.751 58.786 58.000 0.060 0.000 1.457 185 F CB -0.990 38.038 39.000 0.046 0.000 1.095 185 F HN 0.237 nan 8.300 nan 0.000 0.574 186 Y N 0.137 120.480 120.300 0.071 0.000 2.200 186 Y HA -0.235 4.315 4.550 0.000 0.000 0.290 186 Y C 2.587 178.403 175.900 -0.141 0.000 1.137 186 Y CA 1.889 59.939 58.100 -0.083 0.000 1.163 186 Y CB -0.630 37.718 38.460 -0.186 0.000 0.988 186 Y HN 0.069 nan 8.280 nan 0.000 0.518 187 H N -0.668 118.368 119.070 -0.056 0.000 2.428 187 H HA -0.100 4.457 4.556 0.000 0.000 0.296 187 H C 2.194 177.428 175.328 -0.157 0.000 1.062 187 H CA 1.469 57.417 56.048 -0.167 0.000 1.350 187 H CB -0.364 29.383 29.762 -0.026 0.000 1.403 187 H HN 0.413 nan 8.280 nan 0.000 0.533 188 L N 1.382 122.525 121.223 -0.133 0.000 2.056 188 L HA -0.145 4.195 4.340 0.000 0.000 0.207 188 L C 2.670 179.295 176.870 -0.407 0.000 1.078 188 L CA 1.524 55.990 54.840 -0.623 0.000 0.749 188 L CB -0.634 40.856 42.059 -0.948 0.000 0.901 188 L HN 0.148 nan 8.230 nan 0.000 0.433 189 Q N 0.209 119.850 119.800 -0.265 0.000 2.045 189 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 189 Q C 2.277 178.148 176.000 -0.214 0.000 0.991 189 Q CA 2.088 57.773 55.803 -0.195 0.000 0.851 189 Q CB -0.310 28.356 28.738 -0.120 0.000 0.911 189 Q HN 0.525 nan 8.270 nan 0.000 0.418 190 R N -0.200 120.128 120.500 -0.286 0.000 2.328 190 R HA -0.068 4.272 4.340 0.000 0.000 0.207 190 R C 1.043 177.247 176.300 -0.161 0.000 1.056 190 R CA 1.121 57.076 56.100 -0.241 0.000 1.016 190 R CB 0.176 30.277 30.300 -0.332 0.000 0.872 190 R HN 0.415 nan 8.270 nan 0.000 0.471 191 E N -1.775 118.322 120.200 -0.172 0.000 2.641 191 E HA 0.135 4.486 4.350 0.000 0.000 0.224 191 E C 0.956 177.461 176.600 -0.158 0.000 0.951 191 E CA 0.502 56.823 56.400 -0.131 0.000 1.102 191 E CB 0.943 30.601 29.700 -0.071 0.000 1.091 191 E HN 0.280 nan 8.360 nan 0.000 0.507 192 R N -0.202 120.182 120.500 -0.193 0.000 1.706 192 R HA -0.273 4.067 4.340 0.000 0.000 0.091 192 R C 0.770 176.911 176.300 -0.266 0.000 0.932 192 R CA 1.919 57.906 56.100 -0.188 0.000 1.944 192 R CB -2.928 27.297 30.300 -0.124 0.000 0.506 192 R HN 0.594 nan 8.270 nan 0.000 0.707 193 C N -3.554 115.577 119.300 -0.282 0.000 3.318 193 C HA 0.951 5.411 4.460 0.000 0.000 0.322 193 C C -0.607 174.230 174.990 -0.255 0.000 1.398 193 C CA -1.681 57.121 59.018 -0.359 0.000 1.339 193 C CB 1.218 28.813 27.740 -0.242 0.000 1.668 193 C HN 1.022 nan 8.230 nan 0.000 0.462 194 F N 1.395 121.260 119.950 -0.141 0.000 2.425 194 F HA 0.711 5.238 4.527 0.000 0.000 0.331 194 F C 0.626 176.359 175.800 -0.112 0.000 1.085 194 F CA -1.440 56.494 58.000 -0.110 0.000 1.028 194 F CB 0.744 39.712 39.000 -0.054 0.000 1.177 194 F HN 0.519 nan 8.300 nan 0.000 0.487 195 L N 1.774 123.063 121.223 0.110 0.000 2.473 195 L HA 0.121 4.461 4.340 0.000 0.000 0.268 195 L C 1.459 178.344 176.870 0.025 0.000 1.215 195 L CA -0.155 54.694 54.840 0.015 0.000 0.823 195 L CB 0.290 42.335 42.059 -0.024 0.000 1.099 195 L HN 0.685 nan 8.230 nan 0.000 0.483 196 E N 1.264 121.470 120.200 0.009 0.000 2.051 196 E HA -0.170 4.181 4.350 0.000 0.000 0.192 196 E C -0.831 175.771 176.600 0.003 0.000 0.991 196 E CA 1.270 57.706 56.400 0.062 0.000 0.799 196 E CB -0.722 29.034 29.700 0.092 0.000 0.748 196 E HN 0.621 nan 8.360 nan 0.000 0.449 197 P HA -0.214 nan 4.420 nan 0.000 0.216 197 P C 1.189 178.405 177.300 -0.140 0.000 1.153 197 P CA 1.378 64.403 63.100 -0.126 0.000 0.858 197 P CB -0.021 31.602 31.700 -0.127 0.000 0.789 198 R N -0.281 120.110 120.500 -0.182 0.000 2.062 198 R HA -0.039 4.301 4.340 0.000 0.000 0.229 198 R C 2.172 178.277 176.300 -0.325 0.000 1.128 198 R CA 1.526 57.406 56.100 -0.366 0.000 0.960 198 R CB -0.936 29.100 30.300 -0.440 0.000 0.855 198 R HN 0.028 nan 8.270 nan 0.000 0.432 199 A N 1.361 124.166 122.820 -0.025 0.000 1.917 199 A HA -0.242 4.078 4.320 0.000 0.000 0.219 199 A C 2.220 179.964 177.584 0.266 0.000 1.182 199 A CA 1.734 53.904 52.037 0.222 0.000 0.633 199 A CB -0.672 18.489 19.000 0.268 0.000 0.819 199 A HN 0.452 nan 8.150 nan 0.000 0.448 200 R N -1.735 118.890 120.500 0.207 0.000 2.073 200 R HA -0.164 4.176 4.340 0.000 0.000 0.234 200 R C 1.998 178.433 176.300 0.226 0.000 1.134 200 R CA 1.880 58.114 56.100 0.224 0.000 0.952 200 R CB -0.484 29.671 30.300 -0.242 0.000 0.850 200 R HN 0.516 nan 8.270 nan 0.000 0.433 201 F N 0.343 120.217 119.950 -0.127 0.000 2.095 201 F HA -0.268 4.259 4.527 0.000 0.000 0.298 201 F C 1.511 177.240 175.800 -0.118 0.000 1.104 201 F CA 1.604 59.474 58.000 -0.215 0.000 1.232 201 F CB -0.319 38.440 39.000 -0.401 0.000 0.987 201 F HN 0.041 nan 8.300 nan 0.000 0.475 202 Y N 0.336 120.730 120.300 0.157 0.000 2.200 202 Y HA -0.033 4.517 4.550 0.000 0.000 0.290 202 Y C 2.615 178.544 175.900 0.049 0.000 1.137 202 Y CA 0.647 58.784 58.100 0.063 0.000 1.163 202 Y CB -1.653 36.904 38.460 0.163 0.000 0.988 202 Y HN 0.157 nan 8.280 nan 0.000 0.518 203 A N 0.169 123.201 122.820 0.352 0.000 1.933 203 A HA -0.114 4.206 4.320 0.000 0.000 0.218 203 A C 2.497 180.237 177.584 0.261 0.000 1.175 203 A CA 1.922 54.196 52.037 0.394 0.000 0.628 203 A CB -1.168 18.202 19.000 0.616 0.000 0.814 203 A HN 0.388 nan 8.150 nan 0.000 0.444 204 A N -0.144 122.732 122.820 0.094 0.000 1.898 204 A HA -0.159 4.161 4.320 0.000 0.000 0.216 204 A C 1.926 179.469 177.584 -0.068 0.000 1.181 204 A CA 1.570 53.483 52.037 -0.208 0.000 0.620 204 A CB -0.523 18.125 19.000 -0.588 0.000 0.819 204 A HN 0.634 nan 8.150 nan 0.000 0.442 205 E N -0.293 119.704 120.200 -0.339 0.000 2.077 205 E HA -0.166 4.184 4.350 0.000 0.000 0.193 205 E C 1.907 178.349 176.600 -0.264 0.000 0.989 205 E CA 1.309 57.322 56.400 -0.646 0.000 0.800 205 E CB -0.333 28.599 29.700 -1.281 0.000 0.746 205 E HN 0.704 nan 8.360 nan 0.000 0.452 206 I N 1.334 121.853 120.570 -0.086 0.000 2.179 206 I HA -0.265 3.905 4.170 0.000 0.000 0.242 206 I C 2.607 178.774 176.117 0.082 0.000 1.088 206 I CA 0.995 62.306 61.300 0.018 0.000 1.357 206 I CB -0.342 37.698 38.000 0.067 0.000 1.051 206 I HN 0.062 nan 8.210 nan 0.000 0.409 207 A N 0.709 123.654 122.820 0.210 0.000 1.940 207 A HA -0.262 4.058 4.320 0.000 0.000 0.219 207 A C 2.512 180.159 177.584 0.105 0.000 1.176 207 A CA 2.425 54.689 52.037 0.378 0.000 0.631 207 A CB -0.890 18.416 19.000 0.510 0.000 0.814 207 A HN 0.547 nan 8.150 nan 0.000 0.446 208 S N -0.084 115.686 115.700 0.117 0.000 2.387 208 S HA 0.110 4.581 4.470 0.000 0.000 0.226 208 S C 2.108 176.590 174.600 -0.196 0.000 1.026 208 S CA 1.264 59.380 58.200 -0.140 0.000 0.972 208 S CB -0.622 62.831 63.200 0.422 0.000 0.814 208 S HN 0.896 nan 8.310 nan 0.000 0.477 209 A N 2.036 124.812 122.820 -0.072 0.000 1.898 209 A HA 0.185 4.505 4.320 0.000 0.000 0.216 209 A C 2.351 179.747 177.584 -0.312 0.000 1.181 209 A CA 1.344 53.155 52.037 -0.377 0.000 0.620 209 A CB -0.846 18.095 19.000 -0.098 0.000 0.819 209 A HN 0.551 nan 8.150 nan 0.000 0.442 210 L N -0.840 120.209 121.223 -0.290 0.000 2.056 210 L HA -0.106 4.235 4.340 0.000 0.000 0.207 210 L C 2.833 179.278 176.870 -0.708 0.000 1.078 210 L CA 1.113 55.647 54.840 -0.510 0.000 0.749 210 L CB -0.822 40.872 42.059 -0.609 0.000 0.901 210 L HN 0.497 nan 8.230 nan 0.000 0.433 211 G N -1.149 107.364 108.800 -0.478 0.000 2.402 211 G HA2 -0.335 3.625 3.960 0.000 0.000 0.216 211 G HA3 -0.335 3.625 3.960 0.000 0.000 0.216 211 G C 1.481 176.237 174.900 -0.240 0.000 1.162 211 G CA 0.537 45.416 45.100 -0.368 0.000 0.777 211 G HN 0.290 nan 8.290 nan 0.000 0.539 212 Y N 1.162 121.231 120.300 -0.385 0.000 2.145 212 Y HA -0.040 4.510 4.550 0.000 0.000 0.286 212 Y C 2.590 178.408 175.900 -0.136 0.000 1.145 212 Y CA 1.289 59.271 58.100 -0.196 0.000 1.148 212 Y CB -0.352 38.000 38.460 -0.179 0.000 0.981 212 Y HN 0.109 nan 8.280 nan 0.000 0.507 213 L N -0.867 120.203 121.223 -0.255 0.000 2.042 213 L HA -0.310 4.030 4.340 0.000 0.000 0.210 213 L C 2.439 179.241 176.870 -0.114 0.000 1.076 213 L CA 1.943 56.647 54.840 -0.227 0.000 0.749 213 L CB -0.778 41.197 42.059 -0.140 0.000 0.893 213 L HN 0.379 nan 8.230 nan 0.000 0.432 214 H N -1.168 117.827 119.070 -0.125 0.000 2.387 214 H HA -0.157 4.400 4.556 0.000 0.000 0.299 214 H C 2.546 177.836 175.328 -0.063 0.000 1.090 214 H CA 1.158 57.169 56.048 -0.062 0.000 1.332 214 H CB 0.049 29.826 29.762 0.026 0.000 1.386 214 H HN 0.429 nan 8.280 nan 0.000 0.516 215 S N 1.005 116.715 115.700 0.017 0.000 2.419 215 S HA -0.102 4.368 4.470 0.000 0.000 0.233 215 S C 1.688 176.227 174.600 -0.103 0.000 1.016 215 S CA 0.850 59.030 58.200 -0.034 0.000 0.974 215 S CB -0.332 62.839 63.200 -0.048 0.000 0.786 215 S HN 0.337 nan 8.310 nan 0.000 0.492 216 L N 1.084 122.192 121.223 -0.191 0.000 2.653 216 L HA 0.350 4.690 4.340 0.000 0.000 0.231 216 L C 0.685 177.501 176.870 -0.090 0.000 1.153 216 L CA -0.071 54.668 54.840 -0.168 0.000 0.933 216 L CB -0.765 41.135 42.059 -0.265 0.000 1.175 216 L HN 0.270 nan 8.230 nan 0.000 0.473 217 N N 0.821 119.492 118.700 -0.049 0.000 2.776 217 N HA -0.197 4.543 4.740 0.000 0.000 0.249 217 N C -0.591 174.901 175.510 -0.030 0.000 1.111 217 N CA 0.626 53.659 53.050 -0.027 0.000 0.711 217 N CB -1.162 37.308 38.487 -0.029 0.000 1.065 217 N HN 0.327 nan 8.380 nan 0.000 0.556 218 I N -0.107 120.451 120.570 -0.020 0.000 2.441 218 I HA 0.433 4.603 4.170 0.000 0.000 0.295 218 I C 0.157 176.310 176.117 0.060 0.000 0.994 218 I CA -1.005 60.280 61.300 -0.024 0.000 1.144 218 I CB 1.928 39.886 38.000 -0.071 0.000 1.314 218 I HN -0.226 nan 8.210 nan 0.000 0.445 219 V N 6.035 125.961 119.914 0.020 0.000 2.495 219 V HA 0.160 4.280 4.120 0.000 0.000 0.298 219 V C 0.267 176.374 176.094 0.022 0.000 1.031 219 V CA -0.327 62.016 62.300 0.072 0.000 0.871 219 V CB 1.749 33.580 31.823 0.013 0.000 0.988 219 V HN 0.675 nan 8.190 nan 0.000 0.432 220 Y N 3.620 123.904 120.300 -0.026 0.000 2.242 220 Y HA -0.146 4.405 4.550 0.000 0.000 0.291 220 Y C 2.062 177.909 175.900 -0.087 0.000 1.137 220 Y CA 2.097 60.159 58.100 -0.065 0.000 1.181 220 Y CB 0.136 38.557 38.460 -0.065 0.000 0.989 220 Y HN 0.763 nan 8.280 nan 0.000 0.527 221 R N -1.358 119.220 120.500 0.130 0.000 1.633 221 R HA -0.251 4.089 4.340 0.000 0.000 0.095 221 R C -0.366 176.004 176.300 0.117 0.000 0.926 221 R CA 1.635 57.708 56.100 -0.045 0.000 1.938 221 R CB -1.823 28.171 30.300 -0.512 0.000 0.482 221 R HN 0.508 nan 8.270 nan 0.000 0.704 222 D N 0.169 120.676 120.400 0.178 0.000 2.992 222 D HA 0.213 4.854 4.640 0.000 0.000 0.372 222 D C -0.554 175.876 176.300 0.216 0.000 1.374 222 D CA -0.581 53.531 54.000 0.186 0.000 0.769 222 D CB 0.174 41.037 40.800 0.104 0.000 1.215 222 D HN 0.159 nan 8.370 nan 0.000 0.473 223 L N 0.853 122.199 121.223 0.206 0.000 2.628 223 L HA 0.217 4.557 4.340 0.000 0.000 0.274 223 L C -0.372 176.548 176.870 0.084 0.000 1.209 223 L CA 0.999 55.838 54.840 -0.001 0.000 0.930 223 L CB 0.023 41.916 42.059 -0.276 0.000 1.183 223 L HN 0.130 nan 8.230 nan 0.000 0.492 224 K N 5.402 125.801 120.400 -0.002 0.000 2.443 224 K HA 0.441 4.761 4.320 0.000 0.000 0.251 224 K C -2.079 174.396 176.600 -0.207 0.000 0.972 224 K CA -1.627 54.576 56.287 -0.140 0.000 0.833 224 K CB 1.776 34.187 32.500 -0.148 0.000 1.317 224 K HN 0.194 nan 8.250 nan 0.000 0.441 225 P HA -0.257 nan 4.420 nan 0.000 0.217 225 P C 0.708 177.802 177.300 -0.343 0.000 1.148 225 P CA 1.352 64.020 63.100 -0.720 0.000 0.828 225 P CB 0.150 31.083 31.700 -1.280 0.000 0.783 226 E N -0.344 119.722 120.200 -0.224 0.000 2.338 226 E HA -0.160 4.190 4.350 0.000 0.000 0.197 226 E C 1.088 177.662 176.600 -0.044 0.000 1.007 226 E CA 1.051 57.389 56.400 -0.104 0.000 0.849 226 E CB -1.037 28.609 29.700 -0.089 0.000 0.774 226 E HN 0.376 nan 8.360 nan 0.000 0.506 227 N N 0.373 119.051 118.700 -0.037 0.000 2.353 227 N HA 0.169 4.909 4.740 0.000 0.000 0.185 227 N C -0.275 175.269 175.510 0.056 0.000 1.098 227 N CA 0.019 53.090 53.050 0.036 0.000 0.872 227 N CB 0.376 38.914 38.487 0.085 0.000 0.970 227 N HN 0.160 nan 8.380 nan 0.000 0.467 228 I N 2.138 122.730 120.570 0.036 0.000 2.359 228 I HA 0.278 4.448 4.170 0.000 0.000 0.284 228 I C -0.661 175.527 176.117 0.119 0.000 1.018 228 I CA -0.387 60.965 61.300 0.086 0.000 1.173 228 I CB 0.809 38.881 38.000 0.120 0.000 1.326 228 I HN -0.129 nan 8.210 nan 0.000 0.462 229 L N 6.008 127.300 121.223 0.115 0.000 2.304 229 L HA 0.654 4.994 4.340 0.000 0.000 0.268 229 L C -0.475 176.476 176.870 0.136 0.000 1.010 229 L CA -1.001 53.911 54.840 0.120 0.000 0.813 229 L CB 1.903 44.011 42.059 0.081 0.000 1.315 229 L HN 0.388 nan 8.230 nan 0.000 0.445 230 L N 0.618 121.937 121.223 0.161 0.000 2.334 230 L HA 0.379 4.719 4.340 0.000 0.000 0.276 230 L C -0.709 176.253 176.870 0.153 0.000 1.014 230 L CA -0.870 54.075 54.840 0.173 0.000 0.815 230 L CB 1.924 44.102 42.059 0.199 0.000 1.268 230 L HN 0.652 nan 8.230 nan 0.000 0.428 231 D N -0.270 120.231 120.400 0.168 0.000 2.451 231 D HA 0.083 4.723 4.640 0.000 0.000 0.259 231 D C 1.157 177.517 176.300 0.099 0.000 1.201 231 D CA -0.237 53.844 54.000 0.135 0.000 1.028 231 D CB 0.644 41.547 40.800 0.173 0.000 1.095 231 D HN 0.504 nan 8.370 nan 0.000 0.539 232 S N -0.787 114.961 115.700 0.081 0.000 2.420 232 S HA -0.317 4.153 4.470 0.000 0.000 0.237 232 S C 1.519 176.122 174.600 0.006 0.000 1.023 232 S CA 1.298 59.525 58.200 0.045 0.000 0.991 232 S CB -0.684 62.549 63.200 0.055 0.000 0.792 232 S HN 0.599 nan 8.310 nan 0.000 0.488 233 Q N 0.382 120.207 119.800 0.041 0.000 2.424 233 Q HA 0.343 4.683 4.340 0.000 0.000 0.204 233 Q C 1.333 177.268 176.000 -0.108 0.000 0.933 233 Q CA 0.336 56.137 55.803 -0.003 0.000 0.929 233 Q CB 0.195 29.002 28.738 0.115 0.000 1.037 233 Q HN 0.803 nan 8.270 nan 0.000 0.511 234 G N 0.573 109.348 108.800 -0.042 0.000 2.134 234 G HA2 -0.187 3.773 3.960 0.000 0.000 0.209 234 G HA3 -0.187 3.773 3.960 0.000 0.000 0.209 234 G C -0.305 174.645 174.900 0.084 0.000 0.993 234 G CA -0.487 44.591 45.100 -0.036 0.000 0.669 234 G HN 0.315 nan 8.290 nan 0.000 0.519 235 H N 0.032 119.268 119.070 0.276 0.000 2.481 235 H HA 0.381 4.937 4.556 0.000 0.000 0.339 235 H C 1.061 176.566 175.328 0.295 0.000 1.131 235 H CA -0.425 55.847 56.048 0.373 0.000 1.301 235 H CB 1.051 31.054 29.762 0.401 0.000 1.476 235 H HN 0.060 nan 8.280 nan 0.000 0.529 236 I N 3.001 123.785 120.570 0.357 0.000 2.683 236 I HA -0.084 4.086 4.170 0.000 0.000 0.286 236 I C 0.326 176.623 176.117 0.299 0.000 1.175 236 I CA 0.361 61.783 61.300 0.203 0.000 1.429 236 I CB 0.385 38.392 38.000 0.011 0.000 1.371 236 I HN 0.147 nan 8.210 nan 0.000 0.569 237 V N 7.896 127.950 119.914 0.234 0.000 2.482 237 V HA 0.365 4.485 4.120 0.000 0.000 0.295 237 V C 0.083 176.290 176.094 0.189 0.000 1.026 237 V CA -0.645 61.797 62.300 0.237 0.000 0.856 237 V CB 1.998 33.938 31.823 0.195 0.000 1.001 237 V HN 0.428 nan 8.190 nan 0.000 0.424 238 L N 3.958 125.310 121.223 0.214 0.000 2.334 238 L HA 0.401 4.741 4.340 0.000 0.000 0.277 238 L C 1.604 178.611 176.870 0.228 0.000 1.075 238 L CA -0.288 54.678 54.840 0.209 0.000 0.804 238 L CB 1.728 43.928 42.059 0.235 0.000 1.174 238 L HN 0.820 nan 8.230 nan 0.000 0.438 239 T N -3.152 111.533 114.554 0.218 0.000 3.113 239 T HA -0.049 4.301 4.350 0.000 0.000 0.256 239 T C 0.427 175.259 174.700 0.221 0.000 1.131 239 T CA -0.251 61.966 62.100 0.195 0.000 1.074 239 T CB -0.348 68.605 68.868 0.141 0.000 0.944 239 T HN 0.592 nan 8.240 nan 0.000 0.516 240 D N 1.142 121.638 120.400 0.161 0.000 2.417 240 D HA 0.192 4.832 4.640 0.000 0.000 0.250 240 D C 0.354 176.666 176.300 0.021 0.000 1.166 240 D CA -0.541 53.412 54.000 -0.079 0.000 0.881 240 D CB 0.282 40.800 40.800 -0.470 0.000 1.164 240 D HN 0.479 nan 8.370 nan 0.000 0.467 241 F N 1.388 121.270 119.950 -0.114 0.000 2.729 241 F HA 0.521 5.048 4.527 0.000 0.000 0.315 241 F C 1.207 176.933 175.800 -0.122 0.000 1.102 241 F CA -0.127 57.818 58.000 -0.092 0.000 1.204 241 F CB 0.496 39.447 39.000 -0.081 0.000 1.052 241 F HN 0.486 nan 8.300 nan 0.000 0.551 242 G N 1.180 109.700 108.800 -0.467 0.000 2.205 242 G HA2 -0.163 3.797 3.960 0.000 0.000 0.180 242 G HA3 -0.163 3.797 3.960 0.000 0.000 0.180 242 G C -0.104 174.533 174.900 -0.438 0.000 1.004 242 G CA -0.292 44.603 45.100 -0.343 0.000 0.670 242 G HN 0.294 nan 8.290 nan 0.000 0.496 243 L N 1.083 121.865 121.223 -0.735 0.000 2.525 243 L HA 0.231 4.571 4.340 0.000 0.000 0.278 243 L C 1.286 177.933 176.870 -0.371 0.000 1.218 243 L CA -0.184 54.307 54.840 -0.582 0.000 0.878 243 L CB 0.840 42.481 42.059 -0.695 0.000 1.127 243 L HN 0.354 nan 8.230 nan 0.000 0.492 244 C N 5.029 124.151 119.300 -0.297 0.000 2.383 244 C HA 0.103 4.563 4.460 0.000 0.000 0.350 244 C C 1.665 176.498 174.990 -0.263 0.000 1.173 244 C CA -0.787 58.093 59.018 -0.230 0.000 1.645 244 C CB -0.882 26.755 27.740 -0.172 0.000 2.221 244 C HN 0.860 nan 8.230 nan 0.000 0.528 245 K N 2.015 122.305 120.400 -0.183 0.000 2.147 245 K HA -0.177 4.144 4.320 0.000 0.000 0.205 245 K C 2.010 178.619 176.600 0.015 0.000 1.049 245 K CA 1.664 57.913 56.287 -0.063 0.000 0.936 245 K CB 0.031 32.616 32.500 0.141 0.000 0.722 245 K HN 0.814 nan 8.250 nan 0.000 0.446 246 E N 0.754 120.925 120.200 -0.048 0.000 2.204 246 E HA -0.152 4.198 4.350 0.000 0.000 0.195 246 E C 0.878 177.448 176.600 -0.050 0.000 0.990 246 E CA 0.909 57.291 56.400 -0.030 0.000 0.821 246 E CB 0.198 29.870 29.700 -0.046 0.000 0.750 246 E HN 0.268 nan 8.360 nan 0.000 0.477 247 N N -0.168 118.465 118.700 -0.111 0.000 2.280 247 N HA 0.137 4.877 4.740 0.000 0.000 0.192 247 N C -0.319 175.087 175.510 -0.173 0.000 1.109 247 N CA 0.329 53.307 53.050 -0.119 0.000 0.855 247 N CB 0.761 39.178 38.487 -0.117 0.000 0.974 247 N HN 0.148 nan 8.380 nan 0.000 0.482 248 I N 0.711 121.115 120.570 -0.276 0.000 2.378 248 I HA 0.142 4.312 4.170 0.000 0.000 0.291 248 I C 0.486 176.464 176.117 -0.232 0.000 0.992 248 I CA -0.783 60.264 61.300 -0.421 0.000 1.154 248 I CB 2.106 39.504 38.000 -1.003 0.000 1.315 248 I HN -0.125 nan 8.210 nan 0.000 0.448 249 E N 6.694 126.828 120.200 -0.110 0.000 2.220 249 E HA 0.053 4.403 4.350 0.000 0.000 0.272 249 E C -0.442 176.231 176.600 0.122 0.000 1.099 249 E CA -0.278 56.149 56.400 0.045 0.000 0.907 249 E CB 0.401 30.113 29.700 0.021 0.000 1.022 249 E HN 0.509 nan 8.360 nan 0.000 0.428 250 H N 3.669 122.804 119.070 0.108 0.000 2.707 250 H HA 0.011 4.567 4.556 0.000 0.000 0.359 250 H C 0.210 175.603 175.328 0.109 0.000 1.113 250 H CA -0.094 56.072 56.048 0.198 0.000 1.422 250 H CB 0.803 30.664 29.762 0.165 0.000 1.443 250 H HN 0.451 nan 8.280 nan 0.000 0.591 251 N N 1.844 120.658 118.700 0.189 0.000 2.589 251 N HA -0.014 4.726 4.740 0.000 0.000 0.232 251 N C -1.049 174.520 175.510 0.098 0.000 1.015 251 N CA -0.207 52.909 53.050 0.110 0.000 0.931 251 N CB 0.419 38.946 38.487 0.066 0.000 1.150 251 N HN 0.610 nan 8.380 nan 0.000 0.512 252 S N 0.668 116.425 115.700 0.096 0.000 2.293 252 S HA 0.205 4.675 4.470 0.000 0.000 0.154 252 S C 0.016 174.647 174.600 0.051 0.000 1.602 252 S CA -0.823 57.422 58.200 0.075 0.000 1.260 252 S CB -0.060 63.194 63.200 0.091 0.000 1.270 252 S HN 0.360 nan 8.310 nan 0.000 0.416 253 T N 0.299 114.878 114.554 0.041 0.000 2.902 253 T HA 0.812 5.162 4.350 0.000 0.000 0.280 253 T C 0.158 174.880 174.700 0.036 0.000 0.992 253 T CA -0.538 61.581 62.100 0.032 0.000 1.015 253 T CB 1.311 70.193 68.868 0.023 0.000 1.044 253 T HN 0.760 nan 8.240 nan 0.000 0.520 254 T N -1.242 113.332 114.554 0.033 0.000 2.900 254 T HA 0.650 5.000 4.350 0.000 0.000 0.295 254 T C -0.167 174.533 174.700 0.000 0.000 1.044 254 T CA -1.002 61.117 62.100 0.031 0.000 0.995 254 T CB 1.392 70.303 68.868 0.072 0.000 1.072 254 T HN 0.866 nan 8.240 nan 0.000 0.473 255 S N 1.171 116.865 115.700 -0.010 0.000 2.610 255 S HA 0.338 4.808 4.470 0.000 0.000 0.273 255 S C 1.266 175.811 174.600 -0.092 0.000 1.274 255 S CA -0.684 57.500 58.200 -0.026 0.000 1.023 255 S CB 0.781 63.988 63.200 0.011 0.000 0.962 255 S HN 0.772 nan 8.310 nan 0.000 0.523 256 T N 0.821 115.288 114.554 -0.145 0.000 2.821 256 T HA 0.088 4.439 4.350 0.000 0.000 0.267 256 T C -0.050 174.371 174.700 -0.465 0.000 1.046 256 T CA 1.086 62.987 62.100 -0.332 0.000 1.139 256 T CB -0.494 68.126 68.868 -0.414 0.000 0.871 256 T HN 0.590 nan 8.240 nan 0.000 0.454 257 F N -0.136 119.772 119.950 -0.069 0.000 2.508 257 F HA 0.418 4.945 4.527 0.000 0.000 0.325 257 F C 0.437 176.211 175.800 -0.044 0.000 1.090 257 F CA -1.254 56.706 58.000 -0.066 0.000 0.945 257 F CB 1.206 40.181 39.000 -0.043 0.000 1.156 257 F HN 0.045 nan 8.300 nan 0.000 0.463 258 C N 2.446 121.855 119.300 0.182 0.000 3.873 258 C HA -0.077 4.383 4.460 0.000 0.000 0.302 258 C C 1.081 176.120 174.990 0.082 0.000 1.266 258 C CA -0.342 58.754 59.018 0.129 0.000 2.185 258 C CB -2.589 25.226 27.740 0.124 0.000 1.380 258 C HN 1.191 nan 8.230 nan 0.000 0.623 259 G N 1.228 110.058 108.800 0.051 0.000 2.553 259 G HA2 0.538 4.498 3.960 0.000 0.000 0.278 259 G HA3 0.538 4.498 3.960 0.000 0.000 0.278 259 G C 0.158 175.082 174.900 0.041 0.000 1.349 259 G CA 0.121 45.240 45.100 0.033 0.000 1.037 259 G HN 0.633 nan 8.290 nan 0.000 0.508 260 T N 2.055 116.625 114.554 0.026 0.000 2.888 260 T HA 0.336 4.686 4.350 0.000 0.000 0.301 260 T C -2.203 172.491 174.700 -0.010 0.000 1.001 260 T CA -0.287 61.815 62.100 0.005 0.000 1.147 260 T CB 1.052 69.918 68.868 -0.003 0.000 0.931 260 T HN 0.204 nan 8.240 nan 0.000 0.541 261 P HA 0.182 nan 4.420 nan 0.000 0.269 261 P C -0.256 176.899 177.300 -0.243 0.000 1.263 261 P CA -0.104 62.923 63.100 -0.122 0.000 0.813 261 P CB 0.077 31.683 31.700 -0.157 0.000 0.868 262 E N 2.068 122.142 120.200 -0.211 0.000 2.408 262 E HA 0.345 4.695 4.350 0.000 0.000 0.275 262 E C -1.326 175.185 176.600 -0.148 0.000 0.935 262 E CA -1.032 55.221 56.400 -0.244 0.000 0.775 262 E CB 1.286 30.961 29.700 -0.043 0.000 1.277 262 E HN 0.257 nan 8.360 nan 0.000 0.455 263 Y N 1.587 122.005 120.300 0.196 0.000 2.944 263 Y HA 0.309 4.860 4.550 0.000 0.000 0.335 263 Y C -0.273 175.839 175.900 0.352 0.000 1.075 263 Y CA -0.960 57.332 58.100 0.319 0.000 1.240 263 Y CB 0.771 39.417 38.460 0.311 0.000 1.167 263 Y HN 0.197 nan 8.280 nan 0.000 0.555 264 L N 3.357 124.798 121.223 0.362 0.000 2.369 264 L HA 0.423 4.763 4.340 0.000 0.000 0.279 264 L C 0.729 177.526 176.870 -0.121 0.000 1.108 264 L CA -0.495 54.407 54.840 0.104 0.000 0.852 264 L CB 0.555 42.598 42.059 -0.026 0.000 1.169 264 L HN 0.593 nan 8.230 nan 0.000 0.452 265 A N 6.036 128.586 122.820 -0.450 0.000 2.386 265 A HA 0.339 4.659 4.320 0.000 0.000 0.248 265 A C -1.483 175.627 177.584 -0.789 0.000 1.082 265 A CA -1.130 50.172 52.037 -1.223 0.000 0.789 265 A CB 0.102 18.551 19.000 -0.918 0.000 1.025 265 A HN 0.578 nan 8.150 nan 0.000 0.490 266 P HA -0.242 nan 4.420 nan 0.000 0.216 266 P C 1.308 178.490 177.300 -0.197 0.000 1.154 266 P CA 1.875 64.714 63.100 -0.435 0.000 0.865 266 P CB 0.072 31.552 31.700 -0.367 0.000 0.789 267 E N -0.389 119.662 120.200 -0.247 0.000 2.204 267 E HA -0.084 4.266 4.350 0.000 0.000 0.194 267 E C 1.841 178.308 176.600 -0.222 0.000 0.989 267 E CA 1.108 57.408 56.400 -0.168 0.000 0.824 267 E CB -1.297 28.291 29.700 -0.187 0.000 0.756 267 E HN 0.110 nan 8.360 nan 0.000 0.477 268 V N 1.655 121.387 119.914 -0.305 0.000 2.453 268 V HA -0.191 3.930 4.120 0.000 0.000 0.247 268 V C 2.605 178.514 176.094 -0.309 0.000 1.048 268 V CA 1.209 63.303 62.300 -0.343 0.000 1.049 268 V CB -0.500 31.165 31.823 -0.265 0.000 0.672 268 V HN 0.164 nan 8.190 nan 0.000 0.457 269 L N -0.785 120.234 121.223 -0.339 0.000 2.083 269 L HA -0.158 4.182 4.340 0.000 0.000 0.209 269 L C 2.395 179.033 176.870 -0.387 0.000 1.083 269 L CA 1.344 55.932 54.840 -0.420 0.000 0.752 269 L CB -0.728 41.021 42.059 -0.516 0.000 0.899 269 L HN 0.418 nan 8.230 nan 0.000 0.433 270 H N 0.675 119.595 119.070 -0.250 0.000 2.556 270 H HA -0.003 4.553 4.556 0.000 0.000 0.268 270 H C 0.459 175.670 175.328 -0.195 0.000 0.996 270 H CA 0.292 56.220 56.048 -0.200 0.000 1.157 270 H CB 0.059 29.711 29.762 -0.184 0.000 1.355 270 H HN 0.230 nan 8.280 nan 0.000 0.597 271 K N 0.920 121.229 120.400 -0.151 0.000 3.035 271 K HA -0.225 4.095 4.320 0.000 0.000 0.262 271 K C -0.144 176.351 176.600 -0.174 0.000 1.024 271 K CA 0.295 56.473 56.287 -0.181 0.000 0.748 271 K CB -1.046 31.373 32.500 -0.135 0.000 1.247 271 K HN 0.475 nan 8.250 nan 0.000 0.482 272 Q N 0.117 119.799 119.800 -0.197 0.000 2.260 272 Q HA 0.303 4.643 4.340 0.000 0.000 0.238 272 Q C -2.209 173.638 176.000 -0.255 0.000 0.948 272 Q CA -2.088 53.606 55.803 -0.182 0.000 0.895 272 Q CB 0.689 29.335 28.738 -0.154 0.000 1.218 272 Q HN -0.045 nan 8.270 nan 0.000 0.470 273 P HA -0.153 nan 4.420 nan 0.000 0.263 273 P C -1.362 175.843 177.300 -0.158 0.000 1.175 273 P CA 0.618 63.642 63.100 -0.125 0.000 0.761 273 P CB 0.220 31.886 31.700 -0.057 0.000 0.794 274 Y N 2.380 122.649 120.300 -0.052 0.000 2.465 274 Y HA 0.175 4.725 4.550 0.000 0.000 0.331 274 Y C 1.281 177.149 175.900 -0.053 0.000 1.102 274 Y CA 0.549 58.620 58.100 -0.048 0.000 1.358 274 Y CB 0.147 38.584 38.460 -0.038 0.000 1.213 274 Y HN 0.429 nan 8.280 nan 0.000 0.525 275 D N 1.318 121.761 120.400 0.073 0.000 2.687 275 D HA 0.260 4.900 4.640 0.000 0.000 0.264 275 D C 0.586 176.850 176.300 -0.060 0.000 1.091 275 D CA -1.097 52.901 54.000 -0.003 0.000 1.123 275 D CB 0.491 41.277 40.800 -0.023 0.000 1.407 275 D HN 0.461 nan 8.370 nan 0.000 0.591 276 R N -1.149 119.230 120.500 -0.202 0.000 2.189 276 R HA -0.047 4.293 4.340 0.000 0.000 0.223 276 R C 1.313 177.450 176.300 -0.271 0.000 1.092 276 R CA 1.644 57.425 56.100 -0.532 0.000 0.989 276 R CB -1.138 28.596 30.300 -0.943 0.000 0.876 276 R HN 0.566 nan 8.270 nan 0.000 0.457 277 T N -0.638 113.920 114.554 0.006 0.000 3.055 277 T HA -0.015 4.335 4.350 0.000 0.000 0.265 277 T C 2.053 176.874 174.700 0.203 0.000 1.111 277 T CA 0.640 62.874 62.100 0.223 0.000 1.118 277 T CB -0.136 68.871 68.868 0.231 0.000 0.909 277 T HN 0.238 nan 8.240 nan 0.000 0.501 278 V N 0.550 120.531 119.914 0.112 0.000 2.427 278 V HA -0.097 4.023 4.120 0.000 0.000 0.248 278 V C 2.007 178.225 176.094 0.206 0.000 1.051 278 V CA 1.855 64.255 62.300 0.165 0.000 1.048 278 V CB -0.836 31.075 31.823 0.147 0.000 0.666 278 V HN 0.170 nan 8.190 nan 0.000 0.456 279 D N 0.113 120.542 120.400 0.048 0.000 2.144 279 D HA -0.150 4.490 4.640 0.000 0.000 0.199 279 D C 1.801 178.081 176.300 -0.032 0.000 0.984 279 D CA 2.000 55.958 54.000 -0.071 0.000 0.834 279 D CB -0.404 40.249 40.800 -0.245 0.000 0.955 279 D HN 0.767 nan 8.370 nan 0.000 0.465 280 W N 0.316 121.784 121.300 0.281 0.000 2.418 280 W HA -0.050 4.610 4.660 0.000 0.000 0.292 280 W C 2.389 179.040 176.519 0.221 0.000 1.213 280 W CA -0.400 57.085 57.345 0.233 0.000 1.283 280 W CB -0.453 29.141 29.460 0.223 0.000 1.119 280 W HN 0.038 nan 8.180 nan 0.000 0.542 281 W N 0.950 122.422 121.300 0.287 0.000 2.335 281 W HA -0.260 4.400 4.660 0.000 0.000 0.311 281 W C 1.669 178.268 176.519 0.133 0.000 1.213 281 W CA 2.008 59.465 57.345 0.186 0.000 1.274 281 W CB -1.069 28.480 29.460 0.148 0.000 1.148 281 W HN -0.173 nan 8.180 nan 0.000 0.498 282 C N 0.630 120.147 119.300 0.362 0.000 2.425 282 C HA -0.225 4.235 4.460 0.000 0.000 0.277 282 C C 2.769 177.771 174.990 0.020 0.000 1.280 282 C CA 1.037 60.181 59.018 0.211 0.000 1.744 282 C CB -1.658 26.256 27.740 0.291 0.000 1.989 282 C HN 0.452 nan 8.230 nan 0.000 0.491 283 L N 2.033 123.328 121.223 0.119 0.000 2.017 283 L HA 0.015 4.355 4.340 0.000 0.000 0.208 283 L C 2.439 179.342 176.870 0.056 0.000 1.073 283 L CA 2.491 57.422 54.840 0.153 0.000 0.745 283 L CB -1.271 41.003 42.059 0.358 0.000 0.894 283 L HN 0.314 nan 8.230 nan 0.000 0.432 284 G N -1.322 107.472 108.800 -0.011 0.000 2.432 284 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 284 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 284 G C 1.560 176.314 174.900 -0.243 0.000 1.135 284 G CA 0.748 45.773 45.100 -0.124 0.000 0.767 284 G HN 0.646 nan 8.290 nan 0.000 0.550 285 A N 0.104 122.647 122.820 -0.462 0.000 1.897 285 A HA 0.168 4.488 4.320 0.000 0.000 0.215 285 A C 2.582 179.817 177.584 -0.583 0.000 1.181 285 A CA 1.556 53.188 52.037 -0.675 0.000 0.620 285 A CB -0.514 17.835 19.000 -1.086 0.000 0.821 285 A HN 0.216 nan 8.150 nan 0.000 0.443 286 V N -0.095 119.543 119.914 -0.459 0.000 2.295 286 V HA -0.250 3.870 4.120 0.000 0.000 0.246 286 V C 2.517 178.693 176.094 0.136 0.000 1.049 286 V CA 2.060 64.380 62.300 0.035 0.000 1.024 286 V CB -0.822 31.128 31.823 0.212 0.000 0.648 286 V HN 0.611 nan 8.190 nan 0.000 0.447 287 L N -0.643 120.626 121.223 0.076 0.000 2.017 287 L HA -0.210 4.130 4.340 0.000 0.000 0.208 287 L C 2.313 179.195 176.870 0.020 0.000 1.073 287 L CA 2.154 57.035 54.840 0.067 0.000 0.745 287 L CB -0.897 41.170 42.059 0.013 0.000 0.894 287 L HN 0.440 nan 8.230 nan 0.000 0.432 288 Y N 0.666 120.904 120.300 -0.102 0.000 2.081 288 Y HA -0.335 4.215 4.550 0.000 0.000 0.280 288 Y C 2.683 178.599 175.900 0.027 0.000 1.163 288 Y CA 2.424 60.505 58.100 -0.031 0.000 1.135 288 Y CB -0.306 38.099 38.460 -0.093 0.000 0.970 288 Y HN 0.485 nan 8.280 nan 0.000 0.498 289 E N -0.499 119.883 120.200 0.303 0.000 2.106 289 E HA -0.215 4.135 4.350 0.000 0.000 0.192 289 E C 2.180 178.743 176.600 -0.063 0.000 0.984 289 E CA 1.354 57.892 56.400 0.228 0.000 0.806 289 E CB -0.217 29.725 29.700 0.404 0.000 0.750 289 E HN 0.546 nan 8.360 nan 0.000 0.458 290 M N 0.063 119.603 119.600 -0.101 0.000 2.213 290 M HA -0.168 4.313 4.480 0.000 0.000 0.263 290 M C 1.961 178.120 176.300 -0.234 0.000 1.062 290 M CA 1.200 56.370 55.300 -0.216 0.000 1.105 290 M CB -0.012 32.651 32.600 0.105 0.000 1.385 290 M HN 0.236 nan 8.290 nan 0.000 0.417 291 L N -2.576 118.487 121.223 -0.266 0.000 2.202 291 L HA -0.072 4.268 4.340 0.000 0.000 0.205 291 L C 1.496 178.008 176.870 -0.596 0.000 1.083 291 L CA 0.897 55.455 54.840 -0.471 0.000 0.790 291 L CB -0.280 41.365 42.059 -0.690 0.000 0.942 291 L HN 0.224 nan 8.230 nan 0.000 0.452 292 Y N -0.740 119.383 120.300 -0.295 0.000 2.442 292 Y HA 0.291 4.841 4.550 0.000 0.000 0.250 292 Y C 1.784 177.578 175.900 -0.176 0.000 1.113 292 Y CA 0.318 58.253 58.100 -0.274 0.000 1.273 292 Y CB 0.816 39.011 38.460 -0.442 0.000 1.138 292 Y HN 0.207 nan 8.280 nan 0.000 0.522 293 G N 0.985 109.748 108.800 -0.062 0.000 2.179 293 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 293 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 293 G C -0.257 174.617 174.900 -0.043 0.000 0.977 293 G CA 0.289 45.325 45.100 -0.107 0.000 0.641 293 G HN 0.262 nan 8.290 nan 0.000 0.533 294 L N 0.650 121.908 121.223 0.059 0.000 2.434 294 L HA 0.488 4.828 4.340 0.000 0.000 0.260 294 L C -2.182 174.828 176.870 0.233 0.000 0.983 294 L CA -2.428 52.429 54.840 0.028 0.000 0.820 294 L CB 2.893 44.905 42.059 -0.079 0.000 1.361 294 L HN -0.139 nan 8.230 nan 0.000 0.410 295 P HA 0.141 nan 4.420 nan 0.000 0.270 295 P C -2.700 174.622 177.300 0.037 0.000 1.223 295 P CA -1.178 62.103 63.100 0.303 0.000 0.785 295 P CB -0.351 31.622 31.700 0.455 0.000 0.923 296 P HA 0.057 nan 4.420 nan 0.000 0.272 296 P C -0.025 177.112 177.300 -0.271 0.000 1.223 296 P CA 0.044 62.495 63.100 -1.081 0.000 0.784 296 P CB 0.005 30.814 31.700 -1.486 0.000 0.923 297 F N -3.509 116.372 119.950 -0.116 0.000 3.034 297 F HA -0.264 4.263 4.527 0.000 0.000 0.286 297 F C 0.706 176.565 175.800 0.098 0.000 0.804 297 F CA 0.199 58.218 58.000 0.031 0.000 1.161 297 F CB -2.902 36.147 39.000 0.082 0.000 1.317 297 F HN 0.261 nan 8.300 nan 0.000 0.453 298 Y N 1.675 122.039 120.300 0.106 0.000 2.702 298 Y HA 0.378 4.929 4.550 0.000 0.000 0.336 298 Y C 0.471 176.429 175.900 0.097 0.000 1.235 298 Y CA 0.575 58.742 58.100 0.112 0.000 1.492 298 Y CB 0.853 39.368 38.460 0.093 0.000 1.308 298 Y HN 0.110 nan 8.280 nan 0.000 0.589 299 S N 4.973 120.176 115.700 -0.827 0.000 2.537 299 S HA 0.313 4.783 4.470 0.000 0.000 0.270 299 S C 0.553 174.601 174.600 -0.920 0.000 1.142 299 S CA -0.729 57.043 58.200 -0.714 0.000 0.870 299 S CB 1.436 64.480 63.200 -0.260 0.000 1.112 299 S HN 0.912 nan 8.310 nan 0.000 0.466 300 R N 2.536 122.749 120.500 -0.479 0.000 2.083 300 R HA -0.063 4.277 4.340 0.000 0.000 0.237 300 R C 0.712 177.082 176.300 0.115 0.000 1.137 300 R CA 1.258 57.291 56.100 -0.112 0.000 0.951 300 R CB -0.305 30.006 30.300 0.017 0.000 0.851 300 R HN 0.674 nan 8.270 nan 0.000 0.434 301 N N 0.324 119.105 118.700 0.136 0.000 2.475 301 N HA -0.049 4.691 4.740 0.000 0.000 0.267 301 N C 0.018 175.374 175.510 -0.257 0.000 1.169 301 N CA 0.304 53.312 53.050 -0.071 0.000 0.947 301 N CB 1.514 39.949 38.487 -0.087 0.000 1.061 301 N HN 0.156 nan 8.380 nan 0.000 0.466 302 T N 2.953 117.291 114.554 -0.359 0.000 2.737 302 T HA -0.107 4.243 4.350 0.000 0.000 0.265 302 T C 1.842 176.128 174.700 -0.690 0.000 1.038 302 T CA 1.557 63.350 62.100 -0.512 0.000 1.144 302 T CB -0.188 68.384 68.868 -0.492 0.000 0.866 302 T HN 0.702 nan 8.240 nan 0.000 0.434 303 A N 1.646 124.175 122.820 -0.485 0.000 1.908 303 A HA -0.194 4.126 4.320 0.000 0.000 0.218 303 A C 2.214 179.684 177.584 -0.190 0.000 1.181 303 A CA 1.833 53.688 52.037 -0.303 0.000 0.627 303 A CB -0.664 18.220 19.000 -0.194 0.000 0.818 303 A HN 0.565 nan 8.150 nan 0.000 0.445 304 E N -1.213 118.878 120.200 -0.181 0.000 2.085 304 E HA -0.237 4.113 4.350 0.000 0.000 0.194 304 E C 2.059 178.615 176.600 -0.074 0.000 0.994 304 E CA 1.484 57.823 56.400 -0.101 0.000 0.801 304 E CB -0.223 29.426 29.700 -0.086 0.000 0.743 304 E HN 0.725 nan 8.360 nan 0.000 0.453 305 M N -0.187 119.329 119.600 -0.140 0.000 2.086 305 M HA -0.210 4.271 4.480 0.000 0.000 0.261 305 M C 1.842 178.192 176.300 0.083 0.000 1.067 305 M CA 1.638 56.910 55.300 -0.048 0.000 1.116 305 M CB -0.159 32.369 32.600 -0.120 0.000 1.348 305 M HN 0.203 nan 8.290 nan 0.000 0.407 306 Y N -0.313 119.959 120.300 -0.047 0.000 2.114 306 Y HA -0.346 4.204 4.550 0.000 0.000 0.282 306 Y C 2.290 178.129 175.900 -0.102 0.000 1.165 306 Y CA 0.771 58.822 58.100 -0.082 0.000 1.148 306 Y CB -0.510 37.889 38.460 -0.101 0.000 0.972 306 Y HN 0.331 nan 8.280 nan 0.000 0.504 307 D N 0.144 120.591 120.400 0.078 0.000 2.123 307 D HA -0.172 4.468 4.640 0.000 0.000 0.196 307 D C 1.669 177.969 176.300 -0.000 0.000 0.992 307 D CA 1.335 55.343 54.000 0.014 0.000 0.833 307 D CB -0.292 40.509 40.800 0.001 0.000 0.954 307 D HN 0.221 nan 8.370 nan 0.000 0.455 308 N N -0.138 118.580 118.700 0.029 0.000 2.188 308 N HA -0.077 4.663 4.740 0.000 0.000 0.184 308 N C 2.038 177.464 175.510 -0.140 0.000 1.018 308 N CA 0.452 53.542 53.050 0.066 0.000 0.858 308 N CB -0.241 38.368 38.487 0.203 0.000 0.989 308 N HN 0.336 nan 8.380 nan 0.000 0.426 309 I N 0.731 121.161 120.570 -0.234 0.000 2.226 309 I HA -0.229 3.941 4.170 0.000 0.000 0.245 309 I C 1.894 177.739 176.117 -0.453 0.000 1.100 309 I CA 1.006 61.963 61.300 -0.572 0.000 1.374 309 I CB -0.116 37.766 38.000 -0.198 0.000 1.057 309 I HN 0.047 nan 8.210 nan 0.000 0.413 310 L N -0.160 120.922 121.223 -0.235 0.000 2.209 310 L HA -0.036 4.304 4.340 0.000 0.000 0.207 310 L C 1.778 178.593 176.870 -0.091 0.000 1.094 310 L CA 0.938 55.686 54.840 -0.153 0.000 0.790 310 L CB -0.266 41.724 42.059 -0.115 0.000 0.932 310 L HN 0.303 nan 8.230 nan 0.000 0.447 311 N N -1.328 117.330 118.700 -0.070 0.000 2.297 311 N HA 0.047 4.787 4.740 0.000 0.000 0.208 311 N C 0.343 175.866 175.510 0.022 0.000 1.176 311 N CA 0.104 53.145 53.050 -0.016 0.000 0.882 311 N CB 0.903 39.386 38.487 -0.005 0.000 1.134 311 N HN 0.107 nan 8.380 nan 0.000 0.489 312 K N 3.382 123.809 120.400 0.044 0.000 2.227 312 K HA 0.252 4.572 4.320 0.000 0.000 0.280 312 K C -2.440 174.294 176.600 0.224 0.000 1.041 312 K CA -1.713 54.653 56.287 0.133 0.000 0.905 312 K CB 1.185 33.799 32.500 0.190 0.000 1.068 312 K HN -0.110 nan 8.250 nan 0.000 0.470 313 P HA -0.109 nan 4.420 nan 0.000 0.267 313 P C -0.360 177.094 177.300 0.257 0.000 1.200 313 P CA -0.438 62.778 63.100 0.193 0.000 0.772 313 P CB 0.453 32.220 31.700 0.111 0.000 0.855 314 L N 2.999 124.373 121.223 0.251 0.000 2.540 314 L HA -0.008 4.332 4.340 0.000 0.000 0.276 314 L C 0.486 177.357 176.870 0.001 0.000 1.212 314 L CA 0.779 55.682 54.840 0.104 0.000 0.893 314 L CB -0.342 41.772 42.059 0.091 0.000 1.138 314 L HN 0.353 nan 8.230 nan 0.000 0.491 315 Q N 6.709 126.449 119.800 -0.099 0.000 2.425 315 Q HA 0.351 4.691 4.340 0.000 0.000 0.254 315 Q C -1.608 174.322 176.000 -0.116 0.000 1.032 315 Q CA -0.331 55.422 55.803 -0.083 0.000 0.798 315 Q CB 0.810 29.494 28.738 -0.089 0.000 1.210 315 Q HN 0.719 nan 8.270 nan 0.000 0.491 316 L N 2.935 124.100 121.223 -0.096 0.000 2.337 316 L HA 0.440 4.780 4.340 0.000 0.000 0.269 316 L C 0.144 176.949 176.870 -0.108 0.000 1.018 316 L CA -0.629 54.134 54.840 -0.128 0.000 0.876 316 L CB 1.138 43.191 42.059 -0.010 0.000 1.236 316 L HN 0.347 nan 8.230 nan 0.000 0.436 317 K N 3.842 124.105 120.400 -0.228 0.000 2.414 317 K HA 0.110 4.430 4.320 0.000 0.000 0.272 317 K C -1.900 174.737 176.600 0.060 0.000 0.993 317 K CA -1.203 55.036 56.287 -0.080 0.000 0.964 317 K CB 0.468 32.898 32.500 -0.117 0.000 0.925 317 K HN 0.258 nan 8.250 nan 0.000 0.487 318 P HA 0.119 nan 4.420 nan 0.000 0.218 318 P C -1.200 176.124 177.300 0.040 0.000 1.793 318 P CA 0.013 63.137 63.100 0.040 0.000 0.941 318 P CB -0.285 31.427 31.700 0.019 0.000 1.919 319 N N 0.333 119.071 118.700 0.062 0.000 2.159 319 N HA 0.183 4.923 4.740 0.000 0.000 0.217 319 N C 0.534 176.013 175.510 -0.052 0.000 1.223 319 N CA -0.307 52.749 53.050 0.010 0.000 0.896 319 N CB 0.319 38.818 38.487 0.020 0.000 1.064 319 N HN 0.337 nan 8.380 nan 0.000 0.518 320 I N -2.336 118.208 120.570 -0.044 0.000 2.846 320 I HA 0.594 4.764 4.170 0.000 0.000 0.307 320 I C 0.451 176.557 176.117 -0.018 0.000 1.053 320 I CA -1.216 60.038 61.300 -0.077 0.000 1.050 320 I CB 1.560 39.464 38.000 -0.161 0.000 1.239 320 I HN -0.125 nan 8.210 nan 0.000 0.439 321 T N -0.045 114.511 114.554 0.004 0.000 2.855 321 T HA 0.087 4.438 4.350 0.000 0.000 0.322 321 T C 0.851 175.577 174.700 0.044 0.000 1.088 321 T CA -0.176 61.943 62.100 0.033 0.000 1.104 321 T CB 0.322 69.227 68.868 0.063 0.000 0.996 321 T HN 0.705 nan 8.240 nan 0.000 0.549 322 N N 1.036 119.766 118.700 0.050 0.000 2.223 322 N HA -0.087 4.653 4.740 0.000 0.000 0.185 322 N C 2.148 177.725 175.510 0.111 0.000 1.016 322 N CA 1.204 54.294 53.050 0.067 0.000 0.863 322 N CB -0.577 37.942 38.487 0.052 0.000 0.983 322 N HN 0.651 nan 8.380 nan 0.000 0.429 323 S N 0.895 116.670 115.700 0.126 0.000 2.383 323 S HA -0.018 4.452 4.470 0.000 0.000 0.227 323 S C 2.134 176.860 174.600 0.211 0.000 1.026 323 S CA 0.966 59.292 58.200 0.211 0.000 0.981 323 S CB -0.180 63.152 63.200 0.220 0.000 0.818 323 S HN 0.486 nan 8.310 nan 0.000 0.472 324 A N 2.273 125.142 122.820 0.081 0.000 1.877 324 A HA -0.129 4.191 4.320 0.000 0.000 0.216 324 A C 2.148 179.613 177.584 -0.198 0.000 1.186 324 A CA 1.281 53.136 52.037 -0.303 0.000 0.620 324 A CB -0.496 18.362 19.000 -0.237 0.000 0.822 324 A HN 0.428 nan 8.150 nan 0.000 0.443 325 R N -1.459 119.016 120.500 -0.042 0.000 2.080 325 R HA -0.180 4.160 4.340 0.000 0.000 0.236 325 R C 2.355 178.667 176.300 0.021 0.000 1.137 325 R CA 1.512 57.611 56.100 -0.001 0.000 0.943 325 R CB -0.746 29.577 30.300 0.039 0.000 0.846 325 R HN 0.722 nan 8.270 nan 0.000 0.431 326 H N 0.926 120.011 119.070 0.025 0.000 2.352 326 H HA -0.124 4.433 4.556 0.000 0.000 0.299 326 H C 2.091 177.454 175.328 0.059 0.000 1.097 326 H CA 1.702 57.806 56.048 0.094 0.000 1.311 326 H CB 0.024 29.887 29.762 0.169 0.000 1.377 326 H HN 0.085 nan 8.280 nan 0.000 0.504 327 L N 0.828 122.067 121.223 0.027 0.000 2.046 327 L HA -0.136 4.205 4.340 0.000 0.000 0.208 327 L C 2.553 179.264 176.870 -0.265 0.000 1.077 327 L CA 1.249 55.829 54.840 -0.432 0.000 0.747 327 L CB -0.736 40.882 42.059 -0.736 0.000 0.896 327 L HN 0.217 nan 8.230 nan 0.000 0.432 328 L N -0.942 120.155 121.223 -0.209 0.000 2.056 328 L HA -0.185 4.156 4.340 0.000 0.000 0.207 328 L C 2.478 179.294 176.870 -0.089 0.000 1.078 328 L CA 1.275 56.034 54.840 -0.134 0.000 0.749 328 L CB -0.562 41.452 42.059 -0.075 0.000 0.901 328 L HN 0.318 nan 8.230 nan 0.000 0.433 329 E N -0.005 120.143 120.200 -0.088 0.000 2.118 329 E HA -0.190 4.160 4.350 0.000 0.000 0.195 329 E C 2.171 178.727 176.600 -0.073 0.000 0.992 329 E CA 1.097 57.450 56.400 -0.077 0.000 0.804 329 E CB -0.244 29.379 29.700 -0.127 0.000 0.741 329 E HN 0.575 nan 8.360 nan 0.000 0.458 330 G N 0.863 109.597 108.800 -0.110 0.000 2.394 330 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 330 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 330 G C 1.542 176.446 174.900 0.007 0.000 1.176 330 G CA 0.236 45.304 45.100 -0.053 0.000 0.786 330 G HN 0.073 nan 8.290 nan 0.000 0.533 331 L N -0.225 120.986 121.223 -0.019 0.000 2.156 331 L HA 0.185 4.526 4.340 0.000 0.000 0.208 331 L C 1.926 178.837 176.870 0.068 0.000 1.095 331 L CA 0.433 55.302 54.840 0.048 0.000 0.770 331 L CB -0.111 41.958 42.059 0.016 0.000 0.914 331 L HN 0.118 nan 8.230 nan 0.000 0.439 332 L N -0.163 121.045 121.223 -0.025 0.000 2.848 332 L HA 0.134 4.474 4.340 0.000 0.000 0.240 332 L C 0.343 177.364 176.870 0.253 0.000 1.232 332 L CA -0.352 54.427 54.840 -0.102 0.000 1.031 332 L CB -0.034 41.830 42.059 -0.326 0.000 1.338 332 L HN 0.194 nan 8.230 nan 0.000 0.509 333 Q N 0.872 120.833 119.800 0.268 0.000 2.330 333 Q HA -0.005 4.336 4.340 0.000 0.000 0.279 333 Q C 0.794 177.018 176.000 0.374 0.000 1.024 333 Q CA 0.440 56.401 55.803 0.263 0.000 0.900 333 Q CB 1.243 30.081 28.738 0.168 0.000 1.221 333 Q HN 0.348 nan 8.270 nan 0.000 0.396 334 K N 0.883 121.437 120.400 0.257 0.000 2.103 334 K HA -0.076 4.244 4.320 0.000 0.000 0.204 334 K C 0.419 177.032 176.600 0.022 0.000 1.052 334 K CA 0.551 56.905 56.287 0.112 0.000 0.945 334 K CB 0.221 32.745 32.500 0.040 0.000 0.722 334 K HN 0.469 nan 8.250 nan 0.000 0.443 335 D N 1.472 121.897 120.400 0.042 0.000 2.344 335 D HA -0.012 4.628 4.640 0.000 0.000 0.253 335 D C 0.834 177.159 176.300 0.043 0.000 1.255 335 D CA -0.176 53.831 54.000 0.011 0.000 0.894 335 D CB 0.743 41.549 40.800 0.010 0.000 1.067 335 D HN 0.138 nan 8.370 nan 0.000 0.492 336 R N 1.443 121.957 120.500 0.023 0.000 2.285 336 R HA -0.106 4.234 4.340 0.000 0.000 0.213 336 R C 1.371 177.709 176.300 0.064 0.000 1.068 336 R CA 1.462 57.599 56.100 0.061 0.000 1.004 336 R CB -0.667 29.651 30.300 0.030 0.000 0.873 336 R HN 0.366 nan 8.270 nan 0.000 0.467 337 T N -1.912 112.663 114.554 0.035 0.000 3.067 337 T HA 0.120 4.470 4.350 0.000 0.000 0.261 337 T C 1.451 176.177 174.700 0.043 0.000 1.110 337 T CA 0.422 62.542 62.100 0.033 0.000 1.113 337 T CB 0.126 69.001 68.868 0.011 0.000 0.917 337 T HN 0.322 nan 8.240 nan 0.000 0.499 338 K N 0.147 120.577 120.400 0.051 0.000 2.353 338 K HA 0.261 4.582 4.320 0.000 0.000 0.195 338 K C 1.036 177.679 176.600 0.072 0.000 1.031 338 K CA -0.387 55.932 56.287 0.053 0.000 1.079 338 K CB 0.533 33.061 32.500 0.047 0.000 0.857 338 K HN 0.248 nan 8.250 nan 0.000 0.535 339 R N 1.696 122.256 120.500 0.100 0.000 2.594 339 R HA 0.080 4.420 4.340 0.000 0.000 0.272 339 R C -0.364 175.995 176.300 0.099 0.000 1.074 339 R CA -0.410 55.769 56.100 0.133 0.000 1.105 339 R CB 0.368 30.793 30.300 0.208 0.000 1.008 339 R HN -0.072 nan 8.270 nan 0.000 0.472 340 L N 4.342 125.606 121.223 0.069 0.000 2.562 340 L HA 0.130 4.470 4.340 0.000 0.000 0.271 340 L C 0.949 177.752 176.870 -0.111 0.000 1.167 340 L CA 2.058 56.893 54.840 -0.009 0.000 0.917 340 L CB 0.700 42.742 42.059 -0.029 0.000 1.187 340 L HN 0.970 nan 8.230 nan 0.000 0.482 341 G N 2.716 111.436 108.800 -0.134 0.000 2.192 341 G HA2 -0.207 3.754 3.960 0.000 0.000 0.193 341 G HA3 -0.207 3.754 3.960 0.000 0.000 0.193 341 G C 0.834 175.787 174.900 0.089 0.000 0.999 341 G CA 0.184 45.163 45.100 -0.201 0.000 0.659 341 G HN 1.091 nan 8.290 nan 0.000 0.503 342 A N -0.108 122.769 122.820 0.095 0.000 1.969 342 A HA 0.451 4.772 4.320 0.000 0.000 0.218 342 A C 2.314 179.947 177.584 0.082 0.000 1.169 342 A CA 2.819 54.923 52.037 0.112 0.000 0.635 342 A CB -0.429 18.624 19.000 0.088 0.000 0.810 342 A HN 1.565 nan 8.150 nan 0.000 0.445 343 K N -1.587 118.847 120.400 0.057 0.000 2.370 343 K HA 0.179 4.500 4.320 0.000 0.000 0.194 343 K C 0.882 177.509 176.600 0.045 0.000 1.070 343 K CA 0.911 57.225 56.287 0.044 0.000 0.998 343 K CB 0.208 32.727 32.500 0.031 0.000 0.911 343 K HN 0.385 nan 8.250 nan 0.000 0.533 344 D N -0.711 119.714 120.400 0.042 0.000 2.563 344 D HA 0.112 4.753 4.640 0.000 0.000 0.256 344 D C -0.626 175.714 176.300 0.067 0.000 1.400 344 D CA 0.244 54.268 54.000 0.041 0.000 0.800 344 D CB 0.542 41.346 40.800 0.005 0.000 1.145 344 D HN 0.347 nan 8.370 nan 0.000 0.501 345 D N -0.281 120.188 120.400 0.114 0.000 3.771 345 D HA -0.339 4.301 4.640 0.000 0.000 0.145 345 D C 0.857 177.196 176.300 0.065 0.000 0.892 345 D CA 1.431 55.596 54.000 0.275 0.000 1.080 345 D CB -1.042 40.026 40.800 0.447 0.000 0.498 345 D HN 0.127 nan 8.370 nan 0.000 0.499 346 F N -0.067 119.958 119.950 0.125 0.000 2.269 346 F HA -0.023 4.504 4.527 0.000 0.000 0.301 346 F C 2.234 177.896 175.800 -0.229 0.000 1.082 346 F CA 1.554 59.499 58.000 -0.090 0.000 1.360 346 F CB -0.230 38.841 39.000 0.117 0.000 1.041 346 F HN 0.201 nan 8.300 nan 0.000 0.512 347 M N 0.245 119.691 119.600 -0.258 0.000 2.213 347 M HA -0.182 4.298 4.480 0.000 0.000 0.263 347 M C 2.002 178.107 176.300 -0.324 0.000 1.062 347 M CA 1.390 56.489 55.300 -0.334 0.000 1.105 347 M CB -1.215 31.308 32.600 -0.129 0.000 1.385 347 M HN 0.285 nan 8.290 nan 0.000 0.417 348 E N -0.255 119.785 120.200 -0.267 0.000 2.072 348 E HA -0.145 4.205 4.350 0.000 0.000 0.190 348 E C 1.950 178.439 176.600 -0.184 0.000 0.982 348 E CA 0.995 57.284 56.400 -0.185 0.000 0.803 348 E CB -0.055 29.550 29.700 -0.158 0.000 0.755 348 E HN 0.349 nan 8.360 nan 0.000 0.453 349 I N 1.364 121.704 120.570 -0.383 0.000 2.233 349 I HA -0.216 3.954 4.170 0.000 0.000 0.243 349 I C 2.363 178.365 176.117 -0.192 0.000 1.093 349 I CA 1.158 62.316 61.300 -0.237 0.000 1.380 349 I CB -0.263 37.500 38.000 -0.395 0.000 1.067 349 I HN -0.072 nan 8.210 nan 0.000 0.413 350 K N 0.439 120.324 120.400 -0.859 0.000 2.089 350 K HA -0.187 4.133 4.320 0.000 0.000 0.210 350 K C 1.812 178.295 176.600 -0.194 0.000 1.048 350 K CA 1.987 57.653 56.287 -1.036 0.000 0.926 350 K CB -0.092 31.410 32.500 -1.663 0.000 0.714 350 K HN 0.242 nan 8.250 nan 0.000 0.448 351 S N -0.092 115.522 115.700 -0.145 0.000 2.575 351 S HA 0.003 4.473 4.470 0.000 0.000 0.215 351 S C 0.175 174.833 174.600 0.097 0.000 0.966 351 S CA -0.384 57.818 58.200 0.004 0.000 0.911 351 S CB -0.164 63.001 63.200 -0.058 0.000 0.780 351 S HN 0.349 nan 8.310 nan 0.000 0.514 352 H N 1.853 120.993 119.070 0.117 0.000 2.790 352 H HA 0.066 4.622 4.556 0.000 0.000 0.358 352 H C 1.606 177.022 175.328 0.147 0.000 1.103 352 H CA 0.499 56.630 56.048 0.140 0.000 1.426 352 H CB 1.169 31.050 29.762 0.200 0.000 1.424 352 H HN 0.135 nan 8.280 nan 0.000 0.599 353 V N 3.436 123.146 119.914 -0.341 0.000 2.594 353 V HA -0.215 3.905 4.120 0.000 0.000 0.253 353 V C 2.213 178.345 176.094 0.064 0.000 1.069 353 V CA 1.682 63.902 62.300 -0.133 0.000 1.082 353 V CB -1.278 30.396 31.823 -0.248 0.000 0.680 353 V HN 0.655 nan 8.190 nan 0.000 0.469 354 F N 1.664 121.680 119.950 0.109 0.000 2.202 354 F HA -0.014 4.513 4.527 0.000 0.000 0.301 354 F C 1.631 177.276 175.800 -0.259 0.000 1.082 354 F CA 1.378 59.305 58.000 -0.122 0.000 1.313 354 F CB -0.279 38.542 39.000 -0.299 0.000 1.024 354 F HN 0.223 nan 8.300 nan 0.000 0.495 355 F N -0.832 119.220 119.950 0.170 0.000 2.730 355 F HA 0.179 4.707 4.527 0.000 0.000 0.295 355 F C 1.935 177.760 175.800 0.041 0.000 1.143 355 F CA -0.202 57.829 58.000 0.052 0.000 1.367 355 F CB -0.437 38.768 39.000 0.342 0.000 0.970 355 F HN -0.216 nan 8.300 nan 0.000 0.514 356 S N 0.570 116.338 115.700 0.114 0.000 2.370 356 S HA -0.127 4.343 4.470 0.000 0.000 0.226 356 S C 1.933 176.545 174.600 0.021 0.000 1.033 356 S CA 1.108 59.351 58.200 0.072 0.000 1.011 356 S CB -0.210 62.997 63.200 0.012 0.000 0.852 356 S HN 0.421 nan 8.310 nan 0.000 0.457 357 L N 1.413 122.610 121.223 -0.043 0.000 2.622 357 L HA 0.094 4.434 4.340 0.000 0.000 0.233 357 L C -0.238 176.575 176.870 -0.096 0.000 1.156 357 L CA 0.129 54.927 54.840 -0.071 0.000 0.866 357 L CB -0.295 41.702 42.059 -0.104 0.000 0.980 357 L HN 0.229 nan 8.230 nan 0.000 0.448 358 I N 0.689 121.179 120.570 -0.133 0.000 2.315 358 I HA 0.097 4.267 4.170 0.000 0.000 0.291 358 I C 0.193 176.123 176.117 -0.311 0.000 1.006 358 I CA -0.173 60.931 61.300 -0.327 0.000 1.265 358 I CB 0.959 38.535 38.000 -0.708 0.000 1.387 358 I HN 0.012 nan 8.210 nan 0.000 0.475 359 N N 6.088 124.667 118.700 -0.202 0.000 2.439 359 N HA 0.041 4.781 4.740 0.000 0.000 0.243 359 N C 0.545 176.013 175.510 -0.070 0.000 1.088 359 N CA -0.182 52.826 53.050 -0.069 0.000 0.940 359 N CB 0.381 38.864 38.487 -0.006 0.000 1.180 359 N HN 0.439 nan 8.380 nan 0.000 0.505 360 W N 1.960 123.300 121.300 0.067 0.000 2.392 360 W HA -0.089 4.571 4.660 0.000 0.000 0.279 360 W C 1.847 178.420 176.519 0.090 0.000 1.225 360 W CA 0.440 57.842 57.345 0.094 0.000 1.233 360 W CB 0.045 29.583 29.460 0.130 0.000 1.122 360 W HN 0.564 nan 8.180 nan 0.000 0.561 361 D N -0.092 120.462 120.400 0.258 0.000 2.123 361 D HA -0.186 4.454 4.640 0.000 0.000 0.200 361 D C 1.637 177.994 176.300 0.094 0.000 0.976 361 D CA 1.645 55.737 54.000 0.154 0.000 0.831 361 D CB -0.130 40.739 40.800 0.115 0.000 0.974 361 D HN -0.142 nan 8.370 nan 0.000 0.469 362 D N -0.285 120.159 120.400 0.074 0.000 2.097 362 D HA -0.135 4.505 4.640 0.000 0.000 0.195 362 D C 2.090 178.429 176.300 0.065 0.000 0.989 362 D CA 0.476 54.507 54.000 0.052 0.000 0.827 362 D CB -0.376 40.447 40.800 0.038 0.000 0.966 362 D HN 0.231 nan 8.370 nan 0.000 0.456 363 L N 0.635 121.893 121.223 0.059 0.000 1.994 363 L HA -0.121 4.219 4.340 0.000 0.000 0.208 363 L C 2.246 179.232 176.870 0.194 0.000 1.071 363 L CA 1.367 56.255 54.840 0.080 0.000 0.745 363 L CB -0.320 41.690 42.059 -0.083 0.000 0.892 363 L HN -0.010 nan 8.230 nan 0.000 0.431 364 I N -0.020 120.658 120.570 0.180 0.000 2.361 364 I HA -0.267 3.903 4.170 0.000 0.000 0.251 364 I C 1.204 177.202 176.117 -0.198 0.000 1.133 364 I CA 1.017 62.338 61.300 0.036 0.000 1.413 364 I CB -0.456 37.576 38.000 0.053 0.000 1.073 364 I HN 0.371 nan 8.210 nan 0.000 0.424 365 N N 1.509 120.154 118.700 -0.091 0.000 2.313 365 N HA 0.028 4.769 4.740 0.000 0.000 0.207 365 N C -0.054 175.400 175.510 -0.094 0.000 1.141 365 N CA 0.163 53.141 53.050 -0.120 0.000 0.830 365 N CB 0.246 38.695 38.487 -0.062 0.000 1.008 365 N HN 0.254 nan 8.380 nan 0.000 0.481 366 K N -0.764 119.589 120.400 -0.079 0.000 3.069 366 K HA -0.246 4.074 4.320 0.000 0.000 0.267 366 K C 1.042 177.691 176.600 0.081 0.000 1.082 366 K CA 1.070 57.313 56.287 -0.072 0.000 0.782 366 K CB -1.595 30.723 32.500 -0.304 0.000 1.230 366 K HN 0.411 nan 8.250 nan 0.000 0.488 367 K N 0.470 120.923 120.400 0.087 0.000 2.426 367 K HA 0.163 4.483 4.320 0.000 0.000 0.193 367 K C 0.583 177.253 176.600 0.116 0.000 1.028 367 K CA 0.875 57.213 56.287 0.085 0.000 1.047 367 K CB 0.065 32.594 32.500 0.049 0.000 0.821 367 K HN 0.340 nan 8.250 nan 0.000 0.513 368 I N 2.653 123.336 120.570 0.188 0.000 2.312 368 I HA 0.094 4.264 4.170 0.000 0.000 0.291 368 I C -0.148 176.097 176.117 0.213 0.000 1.031 368 I CA -0.753 60.665 61.300 0.197 0.000 1.293 368 I CB 1.591 39.756 38.000 0.275 0.000 1.403 368 I HN 0.013 nan 8.210 nan 0.000 0.484 369 T N 8.189 122.776 114.554 0.055 0.000 2.831 369 T HA 0.075 4.426 4.350 0.000 0.000 0.291 369 T C -2.088 172.455 174.700 -0.261 0.000 0.981 369 T CA -0.601 61.465 62.100 -0.057 0.000 1.174 369 T CB -0.175 68.645 68.868 -0.080 0.000 0.929 369 T HN 0.330 nan 8.240 nan 0.000 0.532 370 P HA 0.114 nan 4.420 nan 0.000 0.268 370 P C -1.808 175.085 177.300 -0.679 0.000 1.208 370 P CA -1.170 61.411 63.100 -0.866 0.000 0.777 370 P CB 0.069 31.392 31.700 -0.628 0.000 0.875 371 P HA 0.123 nan 4.420 nan 0.000 0.245 371 P C -0.459 176.715 177.300 -0.210 0.000 1.212 371 P CA 0.725 63.537 63.100 -0.480 0.000 0.774 371 P CB 0.072 31.433 31.700 -0.566 0.000 0.999 372 F N 0.156 119.887 119.950 -0.364 0.000 2.604 372 F HA 0.415 4.943 4.527 0.000 0.000 0.316 372 F C -1.686 173.991 175.800 -0.204 0.000 1.136 372 F CA -1.330 56.522 58.000 -0.246 0.000 0.989 372 F CB 1.344 40.206 39.000 -0.231 0.000 1.258 372 F HN -0.365 nan 8.300 nan 0.000 0.451 373 N N 7.040 125.175 118.700 -0.942 0.000 2.469 373 N HA 0.411 5.151 4.740 0.000 0.000 0.253 373 N C -2.907 171.910 175.510 -1.156 0.000 0.970 373 N CA -1.624 50.940 53.050 -0.810 0.000 0.940 373 N CB 1.728 39.969 38.487 -0.409 0.000 1.128 373 N HN 0.285 nan 8.380 nan 0.000 0.503 374 P HA 0.036 nan 4.420 nan 0.000 0.265 374 P C 0.122 177.300 177.300 -0.202 0.000 1.193 374 P CA -0.152 62.678 63.100 -0.450 0.000 0.765 374 P CB 0.478 32.111 31.700 -0.112 0.000 0.823 375 N N 1.943 120.619 118.700 -0.040 0.000 2.530 375 N HA 0.042 4.782 4.740 0.000 0.000 0.216 375 N C -0.260 175.258 175.510 0.014 0.000 1.315 375 N CA 0.250 53.297 53.050 -0.004 0.000 0.858 375 N CB -0.332 38.196 38.487 0.068 0.000 1.138 375 N HN 0.184 nan 8.380 nan 0.000 0.473 376 V N -4.508 115.407 119.914 0.002 0.000 3.167 376 V HA 0.952 5.072 4.120 0.000 0.000 0.310 376 V C -0.206 175.893 176.094 0.007 0.000 1.207 376 V CA -1.170 61.141 62.300 0.017 0.000 1.059 376 V CB 1.292 33.140 31.823 0.042 0.000 1.079 376 V HN 0.038 nan 8.190 nan 0.000 0.446 377 S N -0.911 114.802 115.700 0.022 0.000 2.649 377 S HA 0.954 5.424 4.470 0.000 0.000 0.274 377 S C -0.232 174.397 174.600 0.047 0.000 1.176 377 S CA -0.015 58.203 58.200 0.028 0.000 0.988 377 S CB 1.315 64.526 63.200 0.017 0.000 1.071 377 S HN 2.347 nan 8.310 nan 0.000 0.478 378 G N 0.000 108.841 108.800 0.068 0.000 5.446 378 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 378 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 378 G CA 0.000 45.156 45.100 0.094 0.000 0.502 378 G HN 0.000 nan 8.290 nan 0.000 0.925